For BMRB entry 19391: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.601 -0.101 RESID 2 (S): C 174.803 174.803 175.421 -0.618 RESID 2 (S): CA 58.624 58.624 58.162 0.462 RESID 2 (S): CB 63.986 63.986 64.275 -0.289 RESID 3 (M): N 122.348 122.348 119.317 3.031 RESID 3 (M): HA 4.546 4.546 4.155 0.391 RESID 3 (M): C 175.969 175.969 175.340 0.629 RESID 3 (M): CA 55.560 55.560 55.896 -0.336 RESID 3 (M): CB 32.667 32.667 31.055 1.612 RESID 3 (M): H 8.636 8.636 8.588 0.048 RESID 4 (E): N 121.792 121.792 119.045 2.747 RESID 4 (E): HA 4.303 4.303 4.208 0.095 RESID 4 (E): C 175.884 175.884 175.917 -0.033 RESID 4 (E): CA 56.531 56.531 56.873 -0.342 RESID 4 (E): CB 30.594 30.594 30.328 0.266 RESID 4 (E): H 8.337 8.337 8.406 -0.069 RESID 5 (R): N 122.592 122.592 121.036 1.556 RESID 5 (R): HA 4.529 4.529 4.992 -0.463 RESID 5 (R): C 175.556 175.556 175.749 -0.193 RESID 5 (R): CA 56.007 56.007 54.545 1.462 RESID 5 (R): CB 31.177 31.177 32.230 -1.053 RESID 5 (R): H 8.319 8.319 8.351 -0.032 RESID 6 (K): N 123.750 123.750 123.355 0.395 RESID 6 (K): HA 4.405 4.405 4.320 0.085 RESID 6 (K): C 174.335 174.335 174.778 -0.443 RESID 6 (K): CA 55.587 55.587 55.406 0.181 RESID 6 (K): CB 34.698 34.698 33.443 1.255 RESID 6 (K): H 8.372 8.372 8.275 0.097 RESID 7 (R): N 121.789 121.789 121.209 0.580 RESID 7 (R): HA 5.025 5.025 4.575 0.450 RESID 7 (R): C 174.998 174.998 174.438 0.560 RESID 7 (R): CA 54.877 54.877 55.535 -0.658 RESID 7 (R): CB 33.085 33.085 31.954 1.131 RESID 7 (R): H 7.894 7.894 8.232 -0.338 RESID 8 (W): N 122.774 122.774 125.982 -3.208 RESID 8 (W): HA 4.971 4.971 5.007 -0.036 RESID 8 (W): C 175.679 175.679 175.531 0.148 RESID 8 (W): CA 56.342 56.342 54.089 2.253 RESID 8 (W): CB 33.044 33.044 30.747 2.297 RESID 8 (W): H 9.002 9.002 7.909 1.093 RESID 9 (E): N 121.587 121.587 120.251 1.336 RESID 9 (E): HA 4.474 4.474 4.402 0.072 RESID 9 (E): C 176.133 176.133 175.985 0.148 RESID 9 (E): CA 57.487 57.487 56.226 1.261 RESID 9 (E): CB 30.254 30.254 30.392 -0.138 RESID 9 (E): H 8.879 8.879 8.757 0.122 RESID 10 (C): N 122.770 122.770 123.045 -0.275 RESID 10 (C): HA 5.225 5.225 5.145 0.080 RESID 10 (C): C 173.480 173.480 174.473 -0.993 RESID 10 (C): CA 56.051 56.051 56.396 -0.345 RESID 10 (C): CB 28.275 28.275 27.750 0.525 RESID 10 (C): H 8.351 8.351 8.832 -0.481 RESID 11 (P): HA 4.644 4.644 4.309 0.335 RESID 11 (P): C 176.160 176.160 177.222 -1.062 RESID 11 (P): CA 64.764 64.764 64.483 0.281 RESID 11 (P): CB 32.205 32.205 31.997 0.208 RESID 12 (A): N 118.459 118.459 118.016 0.443 RESID 12 (A): HA 4.264 4.264 4.141 0.123 RESID 12 (A): C 176.998 176.998 177.603 -0.605 RESID 12 (A): CA 53.174 53.174 53.002 0.172 RESID 12 (A): CB 20.196 20.196 19.263 0.933 RESID 12 (A): H 7.635 7.635 8.268 -0.633 RESID 13 (L): N 117.171 117.171 119.030 -1.859 RESID 13 (L): HA 4.315 4.315 4.398 -0.083 RESID 13 (L): C 173.277 173.277 174.290 -1.013 RESID 13 (L): CA 52.157 52.157 51.816 0.341 RESID 13 (L): CB 40.980 40.980 41.175 -0.195 RESID 13 (L): H 7.449 7.449 7.244 0.205 RESID 14 (P): HA 4.434 4.434 4.329 0.105 RESID 14 (P): C 174.999 174.999 176.084 -1.085 RESID 14 (P): CA 62.698 62.698 62.811 -0.113 RESID 14 (P): CB 31.811 31.811 32.115 -0.305 RESID 15 (Q): N 120.091 120.091 121.990 -1.899 RESID 15 (Q): HA 4.149 4.149 4.138 0.011 RESID 15 (Q): C 177.099 177.099 177.259 -0.160 RESID 15 (Q): CA 58.333 58.333 57.686 0.647 RESID 15 (Q): CB 28.856 28.856 28.495 0.360 RESID 15 (Q): H 8.368 8.368 8.609 -0.241 RESID 16 (G): N 113.023 113.023 109.715 3.308 RESID 16 (G): C 174.735 174.735 174.058 0.677 RESID 16 (G): CA 45.293 45.293 44.719 0.574 RESID 16 (G): H 8.828 8.828 8.814 0.014 RESID 17 (W): N 121.152 121.152 121.917 -0.765 RESID 17 (W): HA 4.817 4.817 5.434 -0.617 RESID 17 (W): C 177.275 177.275 176.054 1.221 RESID 17 (W): CA 59.153 59.153 56.491 2.662 RESID 17 (W): CB 30.290 30.290 30.532 -0.242 RESID 17 (W): H 8.006 8.006 7.962 0.044 RESID 18 (E): N 120.147 120.147 119.033 1.114 RESID 18 (E): HA 5.255 5.255 4.902 0.353 RESID 18 (E): C 174.373 174.373 174.468 -0.095 RESID 18 (E): CA 55.091 55.091 55.813 -0.722 RESID 18 (E): CB 35.375 35.375 34.786 0.589 RESID 18 (E): H 8.934 8.934 8.620 0.314 RESID 19 (R): N 122.215 122.215 120.825 1.390 RESID 19 (R): HA 5.006 5.006 4.726 0.280 RESID 19 (R): C 174.040 174.040 174.645 -0.605 RESID 19 (R): CA 54.366 54.366 54.377 -0.011 RESID 19 (R): CB 34.890 34.890 34.086 0.804 RESID 19 (R): H 9.300 9.300 8.830 0.470 RESID 20 (E): N 127.885 127.885 120.572 7.313 RESID 20 (E): HA 5.285 5.285 4.530 0.755 RESID 20 (E): C 173.582 173.582 173.884 -0.302 RESID 20 (E): CA 54.454 54.454 55.400 -0.946 RESID 20 (E): CB 36.572 36.572 34.778 1.794 RESID 20 (E): H 9.460 9.460 8.075 1.385 RESID 21 (E): N 123.590 123.590 123.901 -0.311 RESID 21 (E): HA 5.318 5.318 4.942 0.376 RESID 21 (E): C 176.091 176.091 174.902 1.189 RESID 21 (E): CA 54.458 54.458 54.654 -0.196 RESID 21 (E): CB 32.852 32.852 32.458 0.394 RESID 21 (E): H 8.580 8.580 7.912 0.668 RESID 22 (V): N 123.718 123.718 124.913 -1.195 RESID 22 (V): HA 4.768 4.768 4.689 0.079 RESID 22 (V): C 169.573 169.573 173.543 -3.970 RESID 22 (V): CA 58.989 58.989 58.703 0.286 RESID 22 (V): CB 35.259 35.259 34.630 0.629 RESID 22 (V): H 9.177 9.177 8.974 0.203 RESID 23 (P): HA 4.755 4.755 4.567 0.188 RESID 23 (P): C 176.679 176.679 176.641 0.038 RESID 23 (P): CA 62.464 62.464 62.117 0.347 RESID 23 (P): CB 32.098 32.098 31.807 0.291 RESID 24 (R): N 123.629 123.629 122.969 0.660 RESID 24 (R): HA 4.488 4.488 4.465 0.023 RESID 24 (R): C 177.926 177.926 176.568 1.358 RESID 24 (R): CA 56.430 56.430 55.191 1.239 RESID 24 (R): CB 30.988 30.988 31.684 -0.696 RESID 24 (R): H 8.726 8.726 8.956 -0.230 RESID 25 (R): N 124.327 124.327 119.828 4.499 RESID 25 (R): HA 4.343 4.343 4.501 -0.158 RESID 25 (R): C 176.213 176.213 174.920 1.293 RESID 25 (R): CA 57.470 57.470 55.648 1.822 RESID 25 (R): CB 31.208 31.208 30.819 0.389 RESID 25 (R): H 9.070 9.070 8.604 0.466 RESID 26 (S): N 114.348 114.348 117.692 -3.344 RESID 26 (S): HA 4.652 4.652 4.590 0.062 RESID 26 (S): C 173.704 173.704 174.521 -0.817 RESID 26 (S): CA 57.727 57.727 57.878 -0.151 RESID 26 (S): CB 65.099 65.099 63.659 1.440 RESID 26 (S): H 8.071 8.071 7.696 0.375 RESID 27 (G): N 108.224 108.224 114.955 -6.731 RESID 27 (G): C 175.321 175.321 175.840 -0.519 RESID 27 (G): CA 45.163 45.163 46.546 -1.383 RESID 27 (G): H 8.433 8.433 8.397 0.036 RESID 28 (L): N 122.251 122.251 122.255 -0.004 RESID 28 (L): HA 4.249 4.249 4.150 0.099 RESID 28 (L): C 178.691 178.691 177.957 0.734 RESID 28 (L): CA 56.793 56.793 56.828 -0.035 RESID 28 (L): CB 42.183 42.183 41.993 0.190 RESID 28 (L): H 8.752 8.752 8.301 0.451 RESID 29 (S): N 113.375 113.375 112.801 0.574 RESID 29 (S): HA 4.440 4.440 4.458 -0.018 RESID 29 (S): C 173.707 173.707 174.522 -0.815 RESID 29 (S): CA 57.782 57.782 59.138 -1.356 RESID 29 (S): CB 63.353 63.353 62.667 0.686 RESID 29 (S): H 8.397 8.397 8.017 0.380 RESID 30 (A): N 124.539 124.539 122.379 2.160 RESID 30 (A): HA 3.912 3.912 4.573 -0.661 RESID 30 (A): C 178.198 178.198 177.947 0.251 RESID 30 (A): CA 53.576 53.576 51.746 1.830 RESID 30 (A): CB 18.422 18.422 19.406 -0.984 RESID 30 (A): H 7.623 7.623 7.387 0.236 RESID 31 (G): N 109.642 109.642 108.814 0.828 RESID 31 (G): C 174.534 174.534 174.058 0.476 RESID 31 (G): CA 45.242 45.242 45.795 -0.553 RESID 31 (G): H 8.713 8.713 8.416 0.297 RESID 32 (H): N 119.677 119.677 121.781 -2.104 RESID 32 (H): HA 4.564 4.564 4.481 0.083 RESID 32 (H): C 174.544 174.544 174.486 0.058 RESID 32 (H): CA 56.416 56.416 57.493 -1.077 RESID 32 (H): CB 29.586 29.586 30.314 -0.728 RESID 32 (H): H 8.304 8.304 7.819 0.485 RESID 33 (R): N 124.677 124.677 123.601 1.076 RESID 33 (R): HA 4.605 4.605 4.888 -0.283 RESID 33 (R): C 174.869 174.869 175.331 -0.462 RESID 33 (R): CA 55.762 55.762 55.127 0.635 RESID 33 (R): CB 31.200 31.200 32.260 -1.060 RESID 33 (R): H 8.731 8.731 8.603 0.128 RESID 34 (D): N 124.378 124.378 124.491 -0.113 RESID 34 (D): HA 4.876 4.876 4.789 0.087 RESID 34 (D): C 174.057 174.057 174.509 -0.452 RESID 34 (D): CA 54.045 54.045 52.228 1.817 RESID 34 (D): CB 43.852 43.852 43.553 0.299 RESID 34 (D): H 8.387 8.387 8.838 -0.451 RESID 35 (V): N 121.095 121.095 122.543 -1.448 RESID 35 (V): HA 4.750 4.750 4.626 0.124 RESID 35 (V): C 173.600 173.600 174.359 -0.759 RESID 35 (V): CA 61.357 61.357 60.773 0.584 RESID 35 (V): CB 34.078 34.078 33.182 0.896 RESID 35 (V): H 8.023 8.023 8.111 -0.088 RESID 36 (F): N 122.163 122.163 124.472 -2.309 RESID 36 (F): HA 5.598 5.598 4.703 0.895 RESID 36 (F): C 174.164 174.164 173.955 0.209 RESID 36 (F): CA 54.708 54.708 56.195 -1.487 RESID 36 (F): CB 43.978 43.978 42.029 1.948 RESID 36 (F): H 8.710 8.710 8.488 0.222 RESID 37 (Y): N 116.406 116.406 118.061 -1.655 RESID 37 (Y): HA 5.687 5.687 5.011 0.676 RESID 37 (Y): C 174.694 174.694 174.203 0.491 RESID 37 (Y): CA 56.864 56.864 55.953 0.911 RESID 37 (Y): CB 43.477 43.477 41.413 2.064 RESID 37 (Y): H 8.552 8.552 8.106 0.446 RESID 38 (Y): N 118.594 118.594 119.208 -0.614 RESID 38 (Y): HA 5.744 5.744 5.532 0.212 RESID 38 (Y): C 175.481 175.481 175.757 -0.276 RESID 38 (Y): CA 55.950 55.950 56.089 -0.139 RESID 38 (Y): CB 42.287 42.287 42.201 0.086 RESID 38 (Y): H 9.445 9.445 8.689 0.756 RESID 39 (S): N 118.327 118.327 118.102 0.225 RESID 39 (S): HA 2.098 2.098 3.872 -1.774 RESID 39 (S): C 174.399 174.399 174.056 0.343 RESID 39 (S): CA 55.375 55.375 55.590 -0.215 RESID 39 (S): CB 62.873 62.873 61.671 1.202 RESID 39 (S): H 8.808 8.808 8.118 0.690 RESID 41 (S): HA 4.452 4.452 4.422 0.030 RESID 41 (S): C 174.963 174.963 175.298 -0.335 RESID 41 (S): CA 57.861 57.861 57.761 0.100 RESID 41 (S): CB 63.763 63.763 63.253 0.510 RESID 42 (G): N 111.741 111.741 110.289 1.452 RESID 42 (G): C 173.938 173.938 174.159 -0.221 RESID 42 (G): CA 45.429 45.429 45.332 0.097 RESID 42 (G): H 8.292 8.292 8.042 0.250 RESID 43 (K): N 122.381 122.381 121.237 1.144 RESID 43 (K): HA 4.091 4.091 4.276 -0.185 RESID 43 (K): C 174.049 174.049 175.687 -1.638 RESID 43 (K): CA 56.509 56.509 56.177 0.332 RESID 43 (K): CB 32.790 32.790 33.213 -0.423 RESID 43 (K): H 7.361 7.361 7.586 -0.225 RESID 44 (K): N 125.831 125.831 128.643 -2.812 RESID 44 (K): HA 4.494 4.494 4.730 -0.236 RESID 44 (K): C 175.970 175.970 175.529 0.441 RESID 44 (K): CA 55.709 55.709 55.768 -0.059 RESID 44 (K): CB 35.640 35.640 33.435 2.205 RESID 44 (K): H 8.078 8.078 8.573 -0.495 RESID 45 (F): N 124.636 124.636 122.563 2.073 RESID 45 (F): HA 4.782 4.782 4.997 -0.215 RESID 45 (F): C 176.205 176.205 173.770 2.435 RESID 45 (F): CA 57.953 57.953 55.498 2.455 RESID 45 (F): CB 42.976 42.976 41.772 1.204 RESID 45 (F): H 9.707 9.707 7.968 1.739 RESID 46 (R): N 117.959 117.959 121.120 -3.161 RESID 46 (R): HA 5.400 5.400 4.774 0.626 RESID 46 (R): C 175.059 175.059 174.375 0.684 RESID 46 (R): CA 55.322 55.322 55.544 -0.222 RESID 46 (R): CB 33.383 33.383 30.381 3.002 RESID 46 (R): H 9.430 9.430 8.722 0.708 RESID 47 (S): N 115.115 115.115 117.115 -2.000 RESID 47 (S): HA 4.069 4.069 4.375 -0.306 RESID 47 (S): C 172.762 172.762 174.183 -1.421 RESID 47 (S): CA 56.797 56.797 57.582 -0.785 RESID 47 (S): CB 66.892 66.892 66.160 0.732 RESID 47 (S): H 7.926 7.926 8.033 -0.107 RESID 48 (K): N 122.914 122.914 127.264 -4.350 RESID 48 (K): HA 4.099 4.099 4.070 0.029 RESID 48 (K): CA 61.570 61.570 60.605 0.965 RESID 48 (K): CB 30.250 30.250 30.861 -0.611 RESID 48 (K): H 8.994 8.994 8.547 0.447 RESID 49 (P): HA 4.384 4.384 4.241 0.143 RESID 49 (P): C 179.505 179.505 179.246 0.259 RESID 49 (P): CA 66.262 66.262 65.833 0.429 RESID 49 (P): CB 31.254 31.254 31.055 0.199 RESID 50 (Q): N 116.141 116.141 116.659 -0.518 RESID 50 (Q): HA 4.159 4.159 4.171 -0.012 RESID 50 (Q): C 179.539 179.539 178.777 0.762 RESID 50 (Q): CA 59.213 59.213 59.140 0.073 RESID 50 (Q): CB 29.365 29.365 28.161 1.204 RESID 50 (Q): H 7.333 7.333 8.809 -1.476 RESID 51 (L): N 122.318 122.318 120.577 1.741 RESID 51 (L): HA 3.812 3.812 4.044 -0.232 RESID 51 (L): C 177.948 177.948 178.522 -0.574 RESID 51 (L): CA 58.144 58.144 57.878 0.266 RESID 51 (L): CB 43.451 43.451 41.771 1.680 RESID 51 (L): H 7.957 7.957 7.746 0.211 RESID 52 (A): N 120.627 120.627 121.261 -0.634 RESID 52 (A): HA 3.910 3.910 3.995 -0.085 RESID 52 (A): C 181.360 181.360 179.166 2.194 RESID 52 (A): CA 54.894 54.894 54.857 0.037 RESID 52 (A): CB 18.186 18.186 18.603 -0.417 RESID 52 (A): H 9.134 9.134 7.870 1.264 RESID 53 (R): N 118.087 118.087 119.092 -1.005 RESID 53 (R): HA 4.110 4.110 3.954 0.156 RESID 53 (R): C 178.186 178.186 178.464 -0.278 RESID 53 (R): CA 59.296 59.296 59.294 0.002 RESID 53 (R): CB 30.555 30.555 30.296 0.259 RESID 53 (R): H 8.095 8.095 8.250 -0.155 RESID 54 (Y): N 119.692 119.692 118.898 0.794 RESID 54 (Y): HA 4.377 4.377 4.230 0.147 RESID 54 (Y): C 177.809 177.809 177.445 0.364 RESID 54 (Y): CA 61.342 61.342 61.367 -0.025 RESID 54 (Y): CB 40.399 40.399 39.138 1.261 RESID 54 (Y): H 7.584 7.584 8.032 -0.448 RESID 55 (L): N 117.313 117.313 116.530 0.783 RESID 55 (L): HA 4.155 4.155 4.497 -0.343 RESID 55 (L): C 178.784 178.784 178.321 0.463 RESID 55 (L): CA 55.788 55.788 54.224 1.563 RESID 55 (L): CB 42.783 42.783 41.255 1.528 RESID 55 (L): H 8.279 8.279 8.076 0.203 RESID 56 (G): N 108.526 108.526 109.746 -1.220 RESID 56 (G): C 174.749 174.749 176.458 -1.709 RESID 56 (G): CA 46.751 46.751 47.592 -0.841 RESID 56 (G): H 7.911 7.911 8.255 -0.344 RESID 57 (G): N 109.514 109.514 109.842 -0.328 RESID 57 (G): C 175.034 175.034 176.011 -0.977 RESID 57 (G): CA 45.648 45.648 46.936 -1.288 RESID 57 (G): H 8.644 8.644 8.606 0.038 RESID 58 (S): N 114.666 114.666 115.846 -1.180 RESID 58 (S): HA 4.355 4.355 4.173 0.182 RESID 58 (S): C 173.748 173.748 174.386 -0.638 RESID 58 (S): CA 60.013 60.013 60.242 -0.229 RESID 58 (S): CB 64.173 64.173 63.581 0.592 RESID 58 (S): H 8.058 8.058 8.248 -0.190 RESID 59 (M): N 118.467 118.467 112.450 6.017 RESID 59 (M): HA 4.475 4.475 4.558 -0.083 RESID 59 (M): C 172.909 172.909 172.891 0.018 RESID 59 (M): CA 56.185 56.185 55.030 1.155 RESID 59 (M): CB 35.552 35.552 34.685 0.867 RESID 59 (M): H 7.442 7.442 7.704 -0.262 RESID 60 (D): N 121.779 121.779 120.731 1.048 RESID 60 (D): HA 4.694 4.694 4.945 -0.251 RESID 60 (D): C 176.867 176.867 175.874 0.993 RESID 60 (D): CA 53.281 53.281 53.846 -0.565 RESID 60 (D): CB 40.980 40.980 41.414 -0.434 RESID 60 (D): H 8.401 8.401 8.448 -0.047 RESID 61 (L): N 126.474 126.474 124.573 1.901 RESID 61 (L): HA 4.394 4.394 4.749 -0.355 RESID 61 (L): C 178.536 178.536 177.688 0.848 RESID 61 (L): CA 54.039 54.039 54.459 -0.420 RESID 61 (L): CB 41.613 41.613 42.238 -0.625 RESID 61 (L): H 9.015 9.015 8.489 0.526 RESID 62 (S): N 120.014 120.014 116.605 3.409 RESID 62 (S): HA 4.125 4.125 4.281 -0.156 RESID 62 (S): C 176.669 176.669 175.312 1.357 RESID 62 (S): CA 63.345 63.345 61.140 2.205 RESID 62 (S): CB 62.553 62.553 62.710 -0.157 RESID 62 (S): H 8.871 8.871 8.062 0.809 RESID 63 (T): N 110.495 110.495 112.868 -2.373 RESID 63 (T): HA 4.510 4.510 4.419 0.091 RESID 63 (T): C 173.862 173.862 173.673 0.189 RESID 63 (T): CA 61.006 61.006 61.514 -0.508 RESID 63 (T): CB 67.976 67.976 68.458 -0.482 RESID 63 (T): H 8.363 8.363 7.837 0.526 RESID 64 (F): N 123.605 123.605 123.876 -0.271 RESID 64 (F): HA 4.616 4.616 4.684 -0.068 RESID 64 (F): C 173.716 173.716 174.208 -0.492 RESID 64 (F): CA 58.017 58.017 57.557 0.460 RESID 64 (F): CB 40.944 40.944 41.567 -0.623 RESID 64 (F): H 7.472 7.472 8.184 -0.712 RESID 65 (D): N 129.564 129.564 127.205 2.359 RESID 65 (D): HA 4.527 4.527 4.500 0.027 RESID 65 (D): C 173.973 173.973 175.261 -1.288 RESID 65 (D): CA 52.813 52.813 52.286 0.527 RESID 65 (D): CB 41.948 41.948 41.432 0.516 RESID 65 (D): H 8.574 8.574 8.430 0.144 RESID 66 (F): N 128.221 128.221 128.248 -0.027 RESID 66 (F): HA 3.657 3.657 4.351 -0.694 RESID 66 (F): C 177.535 177.535 176.618 0.917 RESID 66 (F): CA 61.746 61.746 60.889 0.857 RESID 66 (F): CB 41.242 41.242 39.829 1.413 RESID 66 (F): H 8.886 8.886 8.425 0.461 RESID 67 (R): N 116.246 116.246 116.885 -0.639 RESID 67 (R): HA 4.761 4.761 3.974 0.787 RESID 67 (R): C 178.024 178.024 178.189 -0.165 RESID 67 (R): CA 59.661 59.661 59.157 0.504 RESID 67 (R): CB 29.729 29.729 29.897 -0.168 RESID 67 (R): H 8.804 8.804 8.286 0.518 RESID 68 (T): N 105.409 105.409 107.542 -2.133 RESID 68 (T): HA 4.199 4.199 4.516 -0.317 RESID 68 (T): C 176.417 176.417 175.463 0.954 RESID 68 (T): CA 62.233 62.233 61.978 0.255 RESID 68 (T): CB 71.221 71.221 70.095 1.126 RESID 68 (T): H 7.407 7.407 8.127 -0.720 RESID 69 (G): N 113.199 113.199 111.467 1.732 RESID 69 (G): CA 47.214 47.214 45.915 1.299 RESID 69 (G): H 8.344 8.344 8.103 0.241 RESID 70 (K): N 116.533 116.533 117.380 -0.847 RESID 70 (K): HA 4.398 4.398 4.708 -0.310 RESID 70 (K): C 175.022 175.022 175.053 -0.031 RESID 70 (K): CA 54.613 54.613 53.673 0.940 RESID 70 (K): CB 35.075 35.075 36.436 -1.361 RESID 70 (K): H 6.887 6.887 7.000 -0.113 RESID 71 (M): N 119.590 119.590 123.094 -3.504 RESID 71 (M): HA 4.770 4.770 4.693 0.077 RESID 71 (M): C 175.810 175.810 174.816 0.994 RESID 71 (M): CA 54.296 54.296 56.104 -1.808 RESID 71 (M): CB 32.118 32.118 33.448 -1.330 RESID 71 (M): H 8.423 8.423 8.726 -0.303 N HA C CA CB H RESID 3 (M): 3.031 0.391 0.629 -0.336 1.612 0.048 RESID 4 (E): 2.747 0.095 -0.033 -0.342 0.266 -0.069 RESID 5 (R): 1.556 -0.463 -0.193 1.462 -1.053 -0.032 RESID 6 (K): 0.395 0.085 -0.443 0.181 1.255 0.097 RESID 7 (R): 0.580 0.450 0.560 -0.658 1.131 -0.338 RESID 8 (W): -3.208 -0.036 0.148 2.253 2.297 1.093 RESID 9 (E): 1.336 0.072 0.148 1.261 -0.138 0.122 RESID 10 (C): -0.275 0.080 -0.993 -0.345 0.525 -0.481 RESID 11 (P): ----- 0.335 -1.062 0.281 0.208 ----- RESID 12 (A): 0.443 0.123 -0.605 0.172 0.933 -0.633 RESID 13 (L): -1.859 -0.083 -1.013 0.341 -0.195 0.205 RESID 14 (P): ----- 0.105 -1.085 -0.113 -0.305 ----- RESID 15 (Q): -1.899 0.011 -0.160 0.647 0.360 -0.241 RESID 16 (G): 3.308 ----- 0.677 0.574 ----- 0.014 RESID 17 (W): -0.765 -0.617 1.221 2.662 -0.242 0.044 RESID 18 (E): 1.114 0.353 -0.095 -0.722 0.589 0.314 RESID 19 (R): 1.390 0.280 -0.605 -0.011 0.804 0.470 RESID 20 (E): 7.313 0.755 -0.302 -0.946 1.794 1.385 RESID 21 (E): -0.311 0.376 1.189 -0.196 0.394 0.668 RESID 22 (V): -1.195 0.079 -3.970 0.286 0.629 0.203 RESID 23 (P): ----- 0.188 0.038 0.347 0.291 ----- RESID 24 (R): 0.660 0.023 1.358 1.239 -0.696 -0.230 RESID 25 (R): 4.499 -0.158 1.293 1.822 0.389 0.466 RESID 26 (S): -3.344 0.062 -0.817 -0.151 1.440 0.375 RESID 27 (G): -6.731 ----- -0.519 -1.383 ----- 0.036 RESID 28 (L): -0.004 0.099 0.734 -0.035 0.190 0.451 RESID 29 (S): 0.574 -0.018 -0.815 -1.356 0.686 0.380 RESID 30 (A): 2.160 -0.661 0.251 1.830 -0.984 0.236 RESID 31 (G): 0.828 ----- 0.476 -0.553 ----- 0.297 RESID 32 (H): -2.104 0.083 0.058 -1.077 -0.728 0.485 RESID 33 (R): 1.076 -0.283 -0.462 0.635 -1.060 0.128 RESID 34 (D): -0.113 0.087 -0.452 1.817 0.299 -0.451 RESID 35 (V): -1.448 0.124 -0.759 0.584 0.896 -0.088 RESID 36 (F): -2.309 0.895 0.209 -1.487 1.948 0.222 RESID 37 (Y): -1.655 0.676 0.491 0.911 2.064 0.446 RESID 38 (Y): -0.614 0.212 -0.276 -0.139 0.086 0.756 RESID 39 (S): 0.225 -1.774 0.343 -0.215 1.202 0.690 RESID 41 (S): ----- 0.030 -0.335 0.100 0.510 ----- RESID 42 (G): 1.452 ----- -0.221 0.097 ----- 0.250 RESID 43 (K): 1.144 -0.185 -1.638 0.332 -0.423 -0.225 RESID 44 (K): -2.812 -0.236 0.441 -0.059 2.205 -0.495 RESID 45 (F): 2.073 -0.215 2.435 2.455 1.204 1.739 RESID 46 (R): -3.161 0.626 0.684 -0.222 3.002 0.708 RESID 47 (S): -2.000 -0.306 -1.421 -0.785 0.732 -0.107 RESID 48 (K): -4.350 0.029 ----- 0.965 -0.611 0.447 RESID 49 (P): ----- 0.143 0.259 0.429 0.199 ----- RESID 50 (Q): -0.518 -0.012 0.762 0.073 1.204 -1.476 RESID 51 (L): 1.741 -0.232 -0.574 0.266 1.680 0.211 RESID 52 (A): -0.634 -0.085 2.194 0.037 -0.417 1.264 RESID 53 (R): -1.005 0.156 -0.278 0.002 0.259 -0.155 RESID 54 (Y): 0.794 0.147 0.364 -0.025 1.261 -0.448 RESID 55 (L): 0.783 -0.343 0.463 1.563 1.528 0.203 RESID 56 (G): -1.220 ----- -1.709 -0.841 ----- -0.344 RESID 57 (G): -0.328 ----- -0.977 -1.288 ----- 0.038 RESID 58 (S): -1.180 0.182 -0.638 -0.229 0.592 -0.190 RESID 59 (M): 6.017 -0.083 0.018 1.155 0.867 -0.262 RESID 60 (D): 1.048 -0.251 0.993 -0.565 -0.434 -0.047 RESID 61 (L): 1.901 -0.355 0.848 -0.420 -0.625 0.526 RESID 62 (S): 3.409 -0.156 1.357 2.205 -0.157 0.809 RESID 63 (T): -2.373 0.091 0.189 -0.508 -0.482 0.526 RESID 64 (F): -0.271 -0.068 -0.492 0.460 -0.623 -0.712 RESID 65 (D): 2.359 0.027 -1.288 0.527 0.516 0.144 RESID 66 (F): -0.027 -0.694 0.917 0.857 1.413 0.461 RESID 67 (R): -0.639 0.787 -0.165 0.504 -0.168 0.518 RESID 68 (T): -2.133 -0.317 0.954 0.255 1.126 -0.720 RESID 69 (G): 1.732 ----- ----- 1.299 ----- 0.241 RESID 70 (K): -0.847 -0.310 -0.031 0.940 -1.361 -0.113 RESID 71 (M): -3.504 0.077 0.994 -1.808 -1.330 -0.303 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 63 Average Difference: -0.045 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 75 Average Difference: -0.063 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 67 Average Difference: 0.020 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 69 Average Difference: -0.253 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 62 Average Difference: -0.456 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 63 Average Difference: -0.152 +/- 0.529 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.459 0.041 RESID 2 (S): C 174.803 174.803 174.371 0.432 RESID 2 (S): CA 58.624 58.624 58.460 0.164 RESID 2 (S): CB 63.986 63.986 63.738 0.248 RESID 3 (M): N 122.348 122.348 126.290 -3.942 RESID 3 (M): HA 4.546 4.546 4.620 -0.074 RESID 3 (M): C 175.969 175.969 175.024 0.945 RESID 3 (M): CA 55.560 55.560 55.666 -0.106 RESID 3 (M): CB 32.667 32.667 33.151 -0.484 RESID 3 (M): H 8.636 8.636 8.506 0.130 RESID 4 (E): N 121.792 121.792 125.686 -3.894 RESID 4 (E): HA 4.303 4.303 4.566 -0.263 RESID 4 (E): C 175.884 175.884 174.626 1.258 RESID 4 (E): CA 56.531 56.531 56.438 0.093 RESID 4 (E): CB 30.594 30.594 30.901 -0.307 RESID 4 (E): H 8.337 8.337 8.697 -0.360 RESID 5 (R): N 122.592 122.592 122.576 0.016 RESID 5 (R): HA 4.529 4.529 4.692 -0.163 RESID 5 (R): C 175.556 175.556 175.959 -0.403 RESID 5 (R): CA 56.007 56.007 55.202 0.805 RESID 5 (R): CB 31.177 31.177 31.449 -0.272 RESID 5 (R): H 8.319 8.319 8.196 0.123 RESID 6 (K): N 123.750 123.750 126.406 -2.656 RESID 6 (K): HA 4.405 4.405 4.173 0.232 RESID 6 (K): C 174.335 174.335 174.238 0.097 RESID 6 (K): CA 55.587 55.587 54.739 0.848 RESID 6 (K): CB 34.698 34.698 32.709 1.988 RESID 6 (K): H 8.372 8.372 7.951 0.421 RESID 7 (R): N 121.789 121.789 126.341 -4.552 RESID 7 (R): HA 5.025 5.025 4.319 0.706 RESID 7 (R): C 174.998 174.998 175.095 -0.097 RESID 7 (R): CA 54.877 54.877 54.953 -0.076 RESID 7 (R): CB 33.085 33.085 31.418 1.667 RESID 7 (R): H 7.894 7.894 8.212 -0.318 RESID 8 (W): N 122.774 122.774 125.939 -3.165 RESID 8 (W): HA 4.971 4.971 5.071 -0.100 RESID 8 (W): C 175.679 175.679 175.192 0.487 RESID 8 (W): CA 56.342 56.342 53.969 2.373 RESID 8 (W): CB 33.044 33.044 30.449 2.595 RESID 8 (W): H 9.002 9.002 8.546 0.456 RESID 9 (E): N 121.587 121.587 122.682 -1.095 RESID 9 (E): HA 4.474 4.474 4.258 0.216 RESID 9 (E): C 176.133 176.133 176.698 -0.565 RESID 9 (E): CA 57.487 57.487 57.316 0.171 RESID 9 (E): CB 30.254 30.254 30.643 -0.389 RESID 9 (E): H 8.879 8.879 8.816 0.063 RESID 10 (C): N 122.770 122.770 126.195 -3.425 RESID 10 (C): HA 5.225 5.225 4.911 0.314 RESID 10 (C): C 173.480 173.480 173.929 -0.449 RESID 10 (C): CA 56.051 56.051 55.567 0.484 RESID 10 (C): CB 28.275 28.275 27.906 0.369 RESID 10 (C): H 8.351 8.351 8.241 0.110 RESID 11 (P): HA 4.644 4.644 4.370 0.274 RESID 11 (P): C 176.160 176.160 176.867 -0.707 RESID 11 (P): CA 64.764 64.764 64.404 0.360 RESID 11 (P): CB 32.205 32.205 32.268 -0.063 RESID 12 (A): N 118.459 118.459 122.250 -3.791 RESID 12 (A): HA 4.264 4.264 4.181 0.083 RESID 12 (A): C 176.998 176.998 177.424 -0.426 RESID 12 (A): CA 53.174 53.174 53.363 -0.189 RESID 12 (A): CB 20.196 20.196 19.047 1.149 RESID 12 (A): H 7.635 7.635 8.171 -0.536 RESID 13 (L): N 117.171 117.171 118.407 -1.236 RESID 13 (L): HA 4.315 4.315 4.183 0.132 RESID 13 (L): C 173.277 173.277 174.976 -1.699 RESID 13 (L): CA 52.157 52.157 52.208 -0.051 RESID 13 (L): CB 40.980 40.980 40.994 -0.014 RESID 13 (L): H 7.449 7.449 7.845 -0.396 RESID 14 (P): HA 4.434 4.434 4.391 0.043 RESID 14 (P): C 174.999 174.999 176.223 -1.224 RESID 14 (P): CA 62.698 62.698 62.948 -0.250 RESID 14 (P): CB 31.811 31.811 32.302 -0.491 RESID 15 (Q): N 120.091 120.091 119.115 0.976 RESID 15 (Q): HA 4.149 4.149 3.962 0.187 RESID 15 (Q): C 177.099 177.099 176.976 0.123 RESID 15 (Q): CA 58.333 58.333 56.900 1.433 RESID 15 (Q): CB 28.856 28.856 28.130 0.726 RESID 15 (Q): H 8.368 8.368 8.485 -0.117 RESID 16 (G): N 113.023 113.023 111.494 1.529 RESID 16 (G): C 174.735 174.735 174.477 0.258 RESID 16 (G): CA 45.293 45.293 44.427 0.866 RESID 16 (G): H 8.828 8.828 8.397 0.431 RESID 17 (W): N 121.152 121.152 123.715 -2.563 RESID 17 (W): HA 4.817 4.817 4.908 -0.091 RESID 17 (W): C 177.275 177.275 176.037 1.238 RESID 17 (W): CA 59.153 59.153 58.142 1.011 RESID 17 (W): CB 30.290 30.290 30.009 0.281 RESID 17 (W): H 8.006 8.006 8.020 -0.014 RESID 18 (E): N 120.147 120.147 119.048 1.099 RESID 18 (E): HA 5.255 5.255 4.999 0.256 RESID 18 (E): C 174.373 174.373 174.611 -0.238 RESID 18 (E): CA 55.091 55.091 55.806 -0.716 RESID 18 (E): CB 35.375 35.375 34.930 0.445 RESID 18 (E): H 8.934 8.934 8.753 0.181 RESID 19 (R): N 122.215 122.215 119.753 2.462 RESID 19 (R): HA 5.006 5.006 5.088 -0.082 RESID 19 (R): C 174.040 174.040 173.945 0.095 RESID 19 (R): CA 54.366 54.366 54.281 0.085 RESID 19 (R): CB 34.890 34.890 34.294 0.596 RESID 19 (R): H 9.300 9.300 8.881 0.419 RESID 20 (E): N 127.885 127.885 120.474 7.411 RESID 20 (E): HA 5.285 5.285 5.124 0.161 RESID 20 (E): C 173.582 173.582 174.496 -0.914 RESID 20 (E): CA 54.454 54.454 54.055 0.399 RESID 20 (E): CB 36.572 36.572 33.985 2.587 RESID 20 (E): H 9.460 9.460 8.546 0.914 RESID 21 (E): N 123.590 123.590 123.296 0.294 RESID 21 (E): HA 5.318 5.318 4.619 0.699 RESID 21 (E): C 176.091 176.091 174.870 1.221 RESID 21 (E): CA 54.458 54.458 55.499 -1.041 RESID 21 (E): CB 32.852 32.852 32.516 0.336 RESID 21 (E): H 8.580 8.580 8.087 0.493 RESID 22 (V): N 123.718 123.718 125.968 -2.250 RESID 22 (V): HA 4.768 4.768 4.717 0.051 RESID 22 (V): C 169.573 169.573 173.612 -4.039 RESID 22 (V): CA 58.989 58.989 59.282 -0.293 RESID 22 (V): CB 35.259 35.259 34.159 1.100 RESID 22 (V): H 9.177 9.177 8.230 0.947 RESID 23 (P): HA 4.755 4.755 4.440 0.315 RESID 23 (P): C 176.679 176.679 175.968 0.711 RESID 23 (P): CA 62.464 62.464 63.318 -0.854 RESID 23 (P): CB 32.098 32.098 31.640 0.458 RESID 24 (R): N 123.629 123.629 122.928 0.701 RESID 24 (R): HA 4.488 4.488 4.759 -0.271 RESID 24 (R): C 177.926 177.926 175.933 1.993 RESID 24 (R): CA 56.430 56.430 54.642 1.788 RESID 24 (R): CB 30.988 30.988 30.045 0.943 RESID 24 (R): H 8.726 8.726 8.219 0.507 RESID 25 (R): N 124.327 124.327 122.704 1.623 RESID 25 (R): HA 4.343 4.343 4.370 -0.027 RESID 25 (R): C 176.213 176.213 175.178 1.035 RESID 25 (R): CA 57.470 57.470 56.810 0.660 RESID 25 (R): CB 31.208 31.208 30.065 1.143 RESID 25 (R): H 9.070 9.070 8.402 0.668 RESID 26 (S): N 114.348 114.348 114.822 -0.474 RESID 26 (S): HA 4.652 4.652 4.726 -0.074 RESID 26 (S): C 173.704 173.704 174.037 -0.333 RESID 26 (S): CA 57.727 57.727 58.088 -0.361 RESID 26 (S): CB 65.099 65.099 64.079 1.020 RESID 26 (S): H 8.071 8.071 7.728 0.343 RESID 27 (G): N 108.224 108.224 112.510 -4.286 RESID 27 (G): C 175.321 175.321 174.141 1.180 RESID 27 (G): CA 45.163 45.163 45.014 0.149 RESID 27 (G): H 8.433 8.433 8.008 0.425 RESID 28 (L): N 122.251 122.251 120.183 2.068 RESID 28 (L): HA 4.249 4.249 4.367 -0.118 RESID 28 (L): C 178.691 178.691 177.932 0.759 RESID 28 (L): CA 56.793 56.793 56.437 0.356 RESID 28 (L): CB 42.183 42.183 42.515 -0.332 RESID 28 (L): H 8.752 8.752 8.565 0.187 RESID 29 (S): N 113.375 113.375 113.324 0.051 RESID 29 (S): HA 4.440 4.440 4.463 -0.023 RESID 29 (S): C 173.707 173.707 174.486 -0.779 RESID 29 (S): CA 57.782 57.782 56.889 0.893 RESID 29 (S): CB 63.353 63.353 63.182 0.171 RESID 29 (S): H 8.397 8.397 7.997 0.400 RESID 30 (A): N 124.539 124.539 123.613 0.926 RESID 30 (A): HA 3.912 3.912 4.051 -0.139 RESID 30 (A): C 178.198 178.198 178.586 -0.388 RESID 30 (A): CA 53.576 53.576 53.224 0.352 RESID 30 (A): CB 18.422 18.422 19.120 -0.698 RESID 30 (A): H 7.623 7.623 7.171 0.452 RESID 31 (G): N 109.642 109.642 107.235 2.407 RESID 31 (G): C 174.534 174.534 174.528 0.006 RESID 31 (G): CA 45.242 45.242 44.868 0.374 RESID 31 (G): H 8.713 8.713 8.346 0.367 RESID 32 (H): N 119.677 119.677 120.483 -0.806 RESID 32 (H): HA 4.564 4.564 4.853 -0.289 RESID 32 (H): C 174.544 174.544 174.056 0.488 RESID 32 (H): CA 56.416 56.416 54.471 1.944 RESID 32 (H): CB 29.586 29.586 31.712 -2.126 RESID 32 (H): H 8.304 8.304 7.766 0.538 RESID 33 (R): N 124.677 124.677 119.524 5.153 RESID 33 (R): HA 4.605 4.605 4.552 0.053 RESID 33 (R): C 174.869 174.869 174.706 0.163 RESID 33 (R): CA 55.762 55.762 55.107 0.655 RESID 33 (R): CB 31.200 31.200 32.188 -0.987 RESID 33 (R): H 8.731 8.731 8.517 0.214 RESID 34 (D): N 124.378 124.378 122.749 1.629 RESID 34 (D): HA 4.876 4.876 4.802 0.074 RESID 34 (D): C 174.057 174.057 174.764 -0.707 RESID 34 (D): CA 54.045 54.045 52.861 1.185 RESID 34 (D): CB 43.852 43.852 43.050 0.802 RESID 34 (D): H 8.387 8.387 8.282 0.105 RESID 35 (V): N 121.095 121.095 123.268 -2.173 RESID 35 (V): HA 4.750 4.750 4.506 0.244 RESID 35 (V): C 173.600 173.600 174.356 -0.756 RESID 35 (V): CA 61.357 61.357 61.030 0.327 RESID 35 (V): CB 34.078 34.078 33.441 0.637 RESID 35 (V): H 8.023 8.023 8.262 -0.239 RESID 36 (F): N 122.163 122.163 124.109 -1.946 RESID 36 (F): HA 5.598 5.598 4.693 0.905 RESID 36 (F): C 174.164 174.164 174.127 0.037 RESID 36 (F): CA 54.708 54.708 56.358 -1.650 RESID 36 (F): CB 43.978 43.978 41.828 2.150 RESID 36 (F): H 8.710 8.710 8.250 0.460 RESID 37 (Y): N 116.406 116.406 119.003 -2.597 RESID 37 (Y): HA 5.687 5.687 4.899 0.788 RESID 37 (Y): C 174.694 174.694 174.308 0.386 RESID 37 (Y): CA 56.864 56.864 55.879 0.985 RESID 37 (Y): CB 43.477 43.477 40.654 2.824 RESID 37 (Y): H 8.552 8.552 8.072 0.480 RESID 38 (Y): N 118.594 118.594 120.762 -2.168 RESID 38 (Y): HA 5.744 5.744 5.539 0.205 RESID 38 (Y): C 175.481 175.481 175.494 -0.013 RESID 38 (Y): CA 55.950 55.950 56.181 -0.231 RESID 38 (Y): CB 42.287 42.287 41.566 0.721 RESID 38 (Y): H 9.445 9.445 9.129 0.316 RESID 39 (S): N 118.327 118.327 118.367 -0.040 RESID 39 (S): HA 2.098 2.098 4.068 -1.970 RESID 39 (S): C 174.399 174.399 173.939 0.460 RESID 39 (S): CA 55.375 55.375 54.986 0.389 RESID 39 (S): CB 62.873 62.873 62.881 -0.008 RESID 39 (S): H 8.808 8.808 8.220 0.588 RESID 41 (S): HA 4.452 4.452 4.422 0.030 RESID 41 (S): C 174.963 174.963 175.754 -0.791 RESID 41 (S): CA 57.861 57.861 57.864 -0.003 RESID 41 (S): CB 63.763 63.763 62.881 0.882 RESID 42 (G): N 111.741 111.741 110.494 1.247 RESID 42 (G): C 173.938 173.938 174.408 -0.470 RESID 42 (G): CA 45.429 45.429 45.780 -0.351 RESID 42 (G): H 8.292 8.292 8.008 0.284 RESID 43 (K): N 122.381 122.381 121.690 0.691 RESID 43 (K): HA 4.091 4.091 4.297 -0.206 RESID 43 (K): C 174.049 174.049 176.166 -2.117 RESID 43 (K): CA 56.509 56.509 56.874 -0.365 RESID 43 (K): CB 32.790 32.790 33.325 -0.535 RESID 43 (K): H 7.361 7.361 7.454 -0.093 RESID 44 (K): N 125.831 125.831 125.340 0.491 RESID 44 (K): HA 4.494 4.494 5.277 -0.783 RESID 44 (K): C 175.970 175.970 175.977 -0.007 RESID 44 (K): CA 55.709 55.709 55.228 0.480 RESID 44 (K): CB 35.640 35.640 33.441 2.199 RESID 44 (K): H 8.078 8.078 8.364 -0.286 RESID 45 (F): N 124.636 124.636 119.915 4.721 RESID 45 (F): HA 4.782 4.782 5.034 -0.252 RESID 45 (F): C 176.205 176.205 174.187 2.018 RESID 45 (F): CA 57.953 57.953 56.566 1.387 RESID 45 (F): CB 42.976 42.976 42.163 0.813 RESID 45 (F): H 9.707 9.707 8.217 1.490 RESID 46 (R): N 117.959 117.959 120.425 -2.466 RESID 46 (R): HA 5.400 5.400 4.784 0.616 RESID 46 (R): C 175.059 175.059 175.005 0.054 RESID 46 (R): CA 55.322 55.322 55.886 -0.564 RESID 46 (R): CB 33.383 33.383 30.182 3.201 RESID 46 (R): H 9.430 9.430 8.892 0.538 RESID 47 (S): N 115.115 115.115 115.326 -0.211 RESID 47 (S): HA 4.069 4.069 4.237 -0.168 RESID 47 (S): C 172.762 172.762 174.033 -1.271 RESID 47 (S): CA 56.797 56.797 57.188 -0.391 RESID 47 (S): CB 66.892 66.892 65.106 1.786 RESID 47 (S): H 7.926 7.926 7.914 0.012 RESID 48 (K): N 122.914 122.914 124.796 -1.882 RESID 48 (K): HA 4.099 4.099 4.199 -0.100 RESID 48 (K): CA 61.570 61.570 60.993 0.577 RESID 48 (K): CB 30.250 30.250 31.152 -0.902 RESID 48 (K): H 8.994 8.994 8.297 0.697 RESID 49 (P): HA 4.384 4.384 4.207 0.177 RESID 49 (P): C 179.505 179.505 179.077 0.428 RESID 49 (P): CA 66.262 66.262 65.888 0.374 RESID 49 (P): CB 31.254 31.254 31.124 0.130 RESID 50 (Q): N 116.141 116.141 116.463 -0.322 RESID 50 (Q): HA 4.159 4.159 4.135 0.024 RESID 50 (Q): C 179.539 179.539 178.467 1.072 RESID 50 (Q): CA 59.213 59.213 58.711 0.502 RESID 50 (Q): CB 29.365 29.365 27.816 1.549 RESID 50 (Q): H 7.333 7.333 7.657 -0.324 RESID 51 (L): N 122.318 122.318 121.262 1.056 RESID 51 (L): HA 3.812 3.812 3.624 0.188 RESID 51 (L): C 177.948 177.948 178.135 -0.187 RESID 51 (L): CA 58.144 58.144 57.833 0.311 RESID 51 (L): CB 43.451 43.451 41.380 2.071 RESID 51 (L): H 7.957 7.957 7.612 0.345 RESID 52 (A): N 120.627 120.627 121.189 -0.562 RESID 52 (A): HA 3.910 3.910 3.901 0.009 RESID 52 (A): C 181.360 181.360 179.125 2.235 RESID 52 (A): CA 54.894 54.894 55.005 -0.111 RESID 52 (A): CB 18.186 18.186 18.504 -0.318 RESID 52 (A): H 9.134 9.134 7.771 1.363 RESID 53 (R): N 118.087 118.087 119.172 -1.085 RESID 53 (R): HA 4.110 4.110 3.904 0.206 RESID 53 (R): C 178.186 178.186 178.702 -0.516 RESID 53 (R): CA 59.296 59.296 59.246 0.050 RESID 53 (R): CB 30.555 30.555 30.170 0.385 RESID 53 (R): H 8.095 8.095 7.965 0.130 RESID 54 (Y): N 119.692 119.692 119.216 0.476 RESID 54 (Y): HA 4.377 4.377 4.281 0.096 RESID 54 (Y): C 177.809 177.809 177.090 0.719 RESID 54 (Y): CA 61.342 61.342 60.766 0.576 RESID 54 (Y): CB 40.399 40.399 38.802 1.597 RESID 54 (Y): H 7.584 7.584 7.759 -0.175 RESID 55 (L): N 117.313 117.313 116.890 0.423 RESID 55 (L): HA 4.155 4.155 4.303 -0.148 RESID 55 (L): C 178.784 178.784 177.526 1.258 RESID 55 (L): CA 55.788 55.788 54.834 0.954 RESID 55 (L): CB 42.783 42.783 41.925 0.858 RESID 55 (L): H 8.279 8.279 7.960 0.319 RESID 56 (G): N 108.526 108.526 109.122 -0.596 RESID 56 (G): C 174.749 174.749 175.153 -0.404 RESID 56 (G): CA 46.751 46.751 46.581 0.170 RESID 56 (G): H 7.911 7.911 8.314 -0.403 RESID 57 (G): N 109.514 109.514 108.682 0.832 RESID 57 (G): C 175.034 175.034 174.496 0.538 RESID 57 (G): CA 45.648 45.648 45.573 0.075 RESID 57 (G): H 8.644 8.644 8.286 0.358 RESID 58 (S): N 114.666 114.666 116.167 -1.501 RESID 58 (S): HA 4.355 4.355 4.380 -0.025 RESID 58 (S): C 173.748 173.748 174.368 -0.620 RESID 58 (S): CA 60.013 60.013 59.224 0.789 RESID 58 (S): CB 64.173 64.173 63.962 0.211 RESID 58 (S): H 8.058 8.058 7.947 0.111 RESID 59 (M): N 118.467 118.467 121.463 -2.996 RESID 59 (M): HA 4.475 4.475 4.558 -0.083 RESID 59 (M): C 172.909 172.909 174.457 -1.548 RESID 59 (M): CA 56.185 56.185 55.209 0.976 RESID 59 (M): CB 35.552 35.552 36.720 -1.168 RESID 59 (M): H 7.442 7.442 7.348 0.094 RESID 60 (D): N 121.779 121.779 122.739 -0.960 RESID 60 (D): HA 4.694 4.694 4.665 0.029 RESID 60 (D): C 176.867 176.867 176.287 0.580 RESID 60 (D): CA 53.281 53.281 53.700 -0.419 RESID 60 (D): CB 40.980 40.980 39.604 1.376 RESID 60 (D): H 8.401 8.401 8.632 -0.231 RESID 61 (L): N 126.474 126.474 124.625 1.849 RESID 61 (L): HA 4.394 4.394 4.446 -0.052 RESID 61 (L): C 178.536 178.536 178.063 0.473 RESID 61 (L): CA 54.039 54.039 54.930 -0.891 RESID 61 (L): CB 41.613 41.613 41.845 -0.232 RESID 61 (L): H 9.015 9.015 7.897 1.118 RESID 62 (S): N 120.014 120.014 116.323 3.691 RESID 62 (S): HA 4.125 4.125 4.197 -0.072 RESID 62 (S): C 176.669 176.669 175.377 1.292 RESID 62 (S): CA 63.345 63.345 61.038 2.308 RESID 62 (S): CB 62.553 62.553 62.888 -0.335 RESID 62 (S): H 8.871 8.871 8.638 0.233 RESID 63 (T): N 110.495 110.495 112.058 -1.563 RESID 63 (T): HA 4.510 4.510 4.475 0.035 RESID 63 (T): C 173.862 173.862 173.557 0.305 RESID 63 (T): CA 61.006 61.006 60.753 0.253 RESID 63 (T): CB 67.976 67.976 69.127 -1.151 RESID 63 (T): H 8.363 8.363 7.615 0.748 RESID 64 (F): N 123.605 123.605 125.290 -1.685 RESID 64 (F): HA 4.616 4.616 4.671 -0.055 RESID 64 (F): C 173.716 173.716 173.934 -0.218 RESID 64 (F): CA 58.017 58.017 56.427 1.590 RESID 64 (F): CB 40.944 40.944 40.193 0.751 RESID 64 (F): H 7.472 7.472 8.212 -0.740 RESID 65 (D): N 129.564 129.564 128.920 0.644 RESID 65 (D): HA 4.527 4.527 4.345 0.182 RESID 65 (D): C 173.973 173.973 174.620 -0.647 RESID 65 (D): CA 52.813 52.813 53.691 -0.878 RESID 65 (D): CB 41.948 41.948 40.874 1.074 RESID 65 (D): H 8.574 8.574 8.864 -0.290 RESID 66 (F): N 128.221 128.221 124.212 4.009 RESID 66 (F): HA 3.657 3.657 3.752 -0.095 RESID 66 (F): C 177.535 177.535 175.913 1.622 RESID 66 (F): CA 61.746 61.746 61.189 0.557 RESID 66 (F): CB 41.242 41.242 39.521 1.721 RESID 66 (F): H 8.886 8.886 7.874 1.012 RESID 67 (R): N 116.246 116.246 115.659 0.587 RESID 67 (R): HA 4.761 4.761 4.045 0.716 RESID 67 (R): C 178.024 178.024 177.792 0.232 RESID 67 (R): CA 59.661 59.661 58.952 0.709 RESID 67 (R): CB 29.729 29.729 30.050 -0.321 RESID 67 (R): H 8.804 8.804 8.603 0.201 RESID 68 (T): N 105.409 105.409 107.120 -1.711 RESID 68 (T): HA 4.199 4.199 4.285 -0.086 RESID 68 (T): C 176.417 176.417 174.517 1.900 RESID 68 (T): CA 62.233 62.233 61.753 0.480 RESID 68 (T): CB 71.221 71.221 68.758 2.463 RESID 68 (T): H 7.407 7.407 7.979 -0.572 RESID 69 (G): N 113.199 113.199 111.035 2.164 RESID 69 (G): CA 47.214 47.214 45.953 1.261 RESID 69 (G): H 8.344 8.344 7.739 0.605 RESID 70 (K): N 116.533 116.533 118.162 -1.629 RESID 70 (K): HA 4.398 4.398 4.780 -0.382 RESID 70 (K): C 175.022 175.022 175.134 -0.112 RESID 70 (K): CA 54.613 54.613 54.029 0.584 RESID 70 (K): CB 35.075 35.075 36.396 -1.321 RESID 70 (K): H 6.887 6.887 7.297 -0.410 RESID 71 (M): N 119.590 119.590 124.078 -4.488 RESID 71 (M): HA 4.770 4.770 4.671 0.099 RESID 71 (M): C 175.810 175.810 175.560 0.250 RESID 71 (M): CA 54.296 54.296 55.319 -1.023 RESID 71 (M): CB 32.118 32.118 33.272 -1.154 RESID 71 (M): H 8.423 8.423 8.754 -0.331 N HA C CA CB H RESID 3 (M): -3.942 -0.074 0.945 -0.106 -0.484 0.130 RESID 4 (E): -3.894 -0.263 1.258 0.093 -0.307 -0.360 RESID 5 (R): 0.016 -0.163 -0.403 0.805 -0.272 0.123 RESID 6 (K): -2.656 0.232 0.097 0.848 1.988 0.421 RESID 7 (R): -4.552 0.706 -0.097 -0.076 1.667 -0.318 RESID 8 (W): -3.165 -0.100 0.487 2.373 2.595 0.456 RESID 9 (E): -1.095 0.216 -0.565 0.171 -0.389 0.063 RESID 10 (C): -3.425 0.314 -0.449 0.484 0.369 0.110 RESID 11 (P): ----- 0.274 -0.707 0.360 -0.063 ----- RESID 12 (A): -3.791 0.083 -0.426 -0.189 1.149 -0.536 RESID 13 (L): -1.236 0.132 -1.699 -0.051 -0.014 -0.396 RESID 14 (P): ----- 0.043 -1.224 -0.250 -0.491 ----- RESID 15 (Q): 0.976 0.187 0.123 1.433 0.726 -0.117 RESID 16 (G): 1.529 ----- 0.258 0.866 ----- 0.431 RESID 17 (W): -2.563 -0.091 1.238 1.011 0.281 -0.014 RESID 18 (E): 1.099 0.256 -0.238 -0.716 0.445 0.181 RESID 19 (R): 2.462 -0.082 0.095 0.085 0.596 0.419 RESID 20 (E): 7.411 0.161 -0.914 0.399 2.587 0.914 RESID 21 (E): 0.294 0.699 1.221 -1.041 0.336 0.493 RESID 22 (V): -2.250 0.051 -4.039 -0.293 1.100 0.947 RESID 23 (P): ----- 0.315 0.711 -0.854 0.458 ----- RESID 24 (R): 0.701 -0.271 1.993 1.788 0.943 0.507 RESID 25 (R): 1.623 -0.027 1.035 0.660 1.143 0.668 RESID 26 (S): -0.474 -0.074 -0.333 -0.361 1.020 0.343 RESID 27 (G): -4.286 ----- 1.180 0.149 ----- 0.425 RESID 28 (L): 2.068 -0.118 0.759 0.356 -0.332 0.187 RESID 29 (S): 0.051 -0.023 -0.779 0.893 0.171 0.400 RESID 30 (A): 0.926 -0.139 -0.388 0.352 -0.698 0.452 RESID 31 (G): 2.407 ----- 0.006 0.374 ----- 0.367 RESID 32 (H): -0.806 -0.289 0.488 1.944 -2.126 0.538 RESID 33 (R): 5.153 0.053 0.163 0.655 -0.987 0.214 RESID 34 (D): 1.629 0.074 -0.707 1.185 0.802 0.105 RESID 35 (V): -2.173 0.244 -0.756 0.327 0.637 -0.239 RESID 36 (F): -1.946 0.905 0.037 -1.650 2.150 0.460 RESID 37 (Y): -2.597 0.788 0.386 0.985 2.824 0.480 RESID 38 (Y): -2.168 0.205 -0.013 -0.231 0.721 0.316 RESID 39 (S): -0.040 -1.970 0.460 0.389 -0.008 0.588 RESID 41 (S): ----- 0.030 -0.791 -0.003 0.882 ----- RESID 42 (G): 1.247 ----- -0.470 -0.351 ----- 0.284 RESID 43 (K): 0.691 -0.206 -2.117 -0.365 -0.535 -0.093 RESID 44 (K): 0.491 -0.783 -0.007 0.480 2.199 -0.286 RESID 45 (F): 4.721 -0.252 2.018 1.387 0.813 1.490 RESID 46 (R): -2.466 0.616 0.054 -0.564 3.201 0.538 RESID 47 (S): -0.211 -0.168 -1.271 -0.391 1.786 0.012 RESID 48 (K): -1.882 -0.100 ----- 0.577 -0.902 0.697 RESID 49 (P): ----- 0.177 0.428 0.374 0.130 ----- RESID 50 (Q): -0.322 0.024 1.072 0.502 1.549 -0.324 RESID 51 (L): 1.056 0.188 -0.187 0.311 2.071 0.345 RESID 52 (A): -0.562 0.009 2.235 -0.111 -0.318 1.363 RESID 53 (R): -1.085 0.206 -0.516 0.050 0.385 0.130 RESID 54 (Y): 0.476 0.096 0.719 0.576 1.597 -0.175 RESID 55 (L): 0.423 -0.148 1.258 0.954 0.858 0.319 RESID 56 (G): -0.596 ----- -0.404 0.170 ----- -0.403 RESID 57 (G): 0.832 ----- 0.538 0.075 ----- 0.358 RESID 58 (S): -1.501 -0.025 -0.620 0.789 0.211 0.111 RESID 59 (M): -2.996 -0.083 -1.548 0.976 -1.168 0.094 RESID 60 (D): -0.960 0.029 0.580 -0.419 1.376 -0.231 RESID 61 (L): 1.849 -0.052 0.473 -0.891 -0.232 1.118 RESID 62 (S): 3.691 -0.072 1.292 2.308 -0.335 0.233 RESID 63 (T): -1.563 0.035 0.305 0.253 -1.151 0.748 RESID 64 (F): -1.685 -0.055 -0.218 1.590 0.751 -0.740 RESID 65 (D): 0.644 0.182 -0.647 -0.878 1.074 -0.290 RESID 66 (F): 4.009 -0.095 1.622 0.557 1.721 1.012 RESID 67 (R): 0.587 0.716 0.232 0.709 -0.321 0.201 RESID 68 (T): -1.711 -0.086 1.900 0.480 2.463 -0.572 RESID 69 (G): 2.164 ----- ----- 1.261 ----- 0.605 RESID 70 (K): -1.629 -0.382 -0.112 0.584 -1.321 -0.410 RESID 71 (M): -4.488 0.099 0.250 -1.023 -1.154 -0.331 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 63 Average Difference: 0.309 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 75 Average Difference: -0.071 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 67 Average Difference: -0.085 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 0.841 ppm Count: 69 Average Difference: -0.338 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 62 Average Difference: -0.555 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 63 Average Difference: -0.231 +/- 0.462 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.345 0.155 RESID 2 (S): C 174.803 174.803 174.401 0.402 RESID 2 (S): CA 58.624 58.624 58.663 -0.038 RESID 2 (S): CB 63.986 63.986 63.254 0.732 RESID 3 (M): N 122.348 122.348 121.409 0.939 RESID 3 (M): HA 4.546 4.546 4.353 0.193 RESID 3 (M): C 175.969 175.969 175.607 0.362 RESID 3 (M): CA 55.560 55.560 56.262 -0.702 RESID 3 (M): CB 32.667 32.667 33.088 -0.421 RESID 3 (M): H 8.636 8.636 8.053 0.583 RESID 4 (E): N 121.792 121.792 121.900 -0.108 RESID 4 (E): HA 4.303 4.303 4.452 -0.149 RESID 4 (E): C 175.884 175.884 176.474 -0.590 RESID 4 (E): CA 56.531 56.531 55.546 0.985 RESID 4 (E): CB 30.594 30.594 30.677 -0.083 RESID 4 (E): H 8.337 8.337 8.188 0.149 RESID 5 (R): N 122.592 122.592 120.836 1.756 RESID 5 (R): HA 4.529 4.529 3.892 0.637 RESID 5 (R): C 175.556 175.556 175.124 0.432 RESID 5 (R): CA 56.007 56.007 56.690 -0.683 RESID 5 (R): CB 31.177 31.177 27.995 3.182 RESID 5 (R): H 8.319 8.319 8.670 -0.351 RESID 6 (K): N 123.750 123.750 121.142 2.608 RESID 6 (K): HA 4.405 4.405 4.020 0.385 RESID 6 (K): C 174.335 174.335 175.172 -0.837 RESID 6 (K): CA 55.587 55.587 56.398 -0.810 RESID 6 (K): CB 34.698 34.698 33.279 1.419 RESID 6 (K): H 8.372 8.372 7.550 0.822 RESID 7 (R): N 121.789 121.789 118.480 3.309 RESID 7 (R): HA 5.025 5.025 4.470 0.555 RESID 7 (R): C 174.998 174.998 174.250 0.748 RESID 7 (R): CA 54.877 54.877 54.915 -0.038 RESID 7 (R): CB 33.085 33.085 33.227 -0.142 RESID 7 (R): H 7.894 7.894 7.535 0.359 RESID 8 (W): N 122.774 122.774 122.670 0.104 RESID 8 (W): HA 4.971 4.971 4.825 0.146 RESID 8 (W): C 175.679 175.679 174.614 1.065 RESID 8 (W): CA 56.342 56.342 56.586 -0.244 RESID 8 (W): CB 33.044 33.044 32.552 0.492 RESID 8 (W): H 9.002 9.002 8.697 0.305 RESID 9 (E): N 121.587 121.587 123.472 -1.885 RESID 9 (E): HA 4.474 4.474 4.672 -0.198 RESID 9 (E): C 176.133 176.133 176.246 -0.113 RESID 9 (E): CA 57.487 57.487 55.687 1.800 RESID 9 (E): CB 30.254 30.254 30.964 -0.710 RESID 9 (E): H 8.879 8.879 8.780 0.099 RESID 10 (C): N 122.770 122.770 126.335 -3.565 RESID 10 (C): HA 5.225 5.225 4.943 0.282 RESID 10 (C): C 173.480 173.480 175.224 -1.744 RESID 10 (C): CA 56.051 56.051 56.489 -0.438 RESID 10 (C): CB 28.275 28.275 27.238 1.037 RESID 10 (C): H 8.351 8.351 8.923 -0.572 RESID 11 (P): HA 4.644 4.644 4.395 0.249 RESID 11 (P): C 176.160 176.160 176.592 -0.432 RESID 11 (P): CA 64.764 64.764 64.161 0.603 RESID 11 (P): CB 32.205 32.205 31.702 0.503 RESID 12 (A): N 118.459 118.459 119.364 -0.905 RESID 12 (A): HA 4.264 4.264 4.204 0.060 RESID 12 (A): C 176.998 176.998 176.999 -0.001 RESID 12 (A): CA 53.174 53.174 52.260 0.914 RESID 12 (A): CB 20.196 20.196 18.940 1.256 RESID 12 (A): H 7.635 7.635 8.185 -0.550 RESID 13 (L): N 117.171 117.171 119.862 -2.691 RESID 13 (L): HA 4.315 4.315 4.360 -0.045 RESID 13 (L): C 173.277 173.277 174.508 -1.231 RESID 13 (L): CA 52.157 52.157 51.804 0.353 RESID 13 (L): CB 40.980 40.980 41.819 -0.839 RESID 13 (L): H 7.449 7.449 7.145 0.304 RESID 14 (P): HA 4.434 4.434 4.346 0.088 RESID 14 (P): C 174.999 174.999 176.062 -1.063 RESID 14 (P): CA 62.698 62.698 62.450 0.249 RESID 14 (P): CB 31.811 31.811 32.144 -0.333 RESID 15 (Q): N 120.091 120.091 120.975 -0.884 RESID 15 (Q): HA 4.149 4.149 3.902 0.247 RESID 15 (Q): C 177.099 177.099 177.590 -0.491 RESID 15 (Q): CA 58.333 58.333 57.654 0.679 RESID 15 (Q): CB 28.856 28.856 28.282 0.574 RESID 15 (Q): H 8.368 8.368 8.540 -0.172 RESID 16 (G): N 113.023 113.023 109.990 3.033 RESID 16 (G): C 174.735 174.735 173.766 0.969 RESID 16 (G): CA 45.293 45.293 44.895 0.398 RESID 16 (G): H 8.828 8.828 8.295 0.533 RESID 17 (W): N 121.152 121.152 121.623 -0.471 RESID 17 (W): HA 4.817 4.817 5.174 -0.357 RESID 17 (W): C 177.275 177.275 175.841 1.434 RESID 17 (W): CA 59.153 59.153 57.026 2.127 RESID 17 (W): CB 30.290 30.290 30.667 -0.377 RESID 17 (W): H 8.006 8.006 8.003 0.003 RESID 18 (E): N 120.147 120.147 118.065 2.082 RESID 18 (E): HA 5.255 5.255 4.891 0.364 RESID 18 (E): C 174.373 174.373 174.460 -0.087 RESID 18 (E): CA 55.091 55.091 55.748 -0.657 RESID 18 (E): CB 35.375 35.375 35.154 0.221 RESID 18 (E): H 8.934 8.934 8.695 0.239 RESID 19 (R): N 122.215 122.215 118.966 3.249 RESID 19 (R): HA 5.006 5.006 5.292 -0.286 RESID 19 (R): C 174.040 174.040 174.196 -0.156 RESID 19 (R): CA 54.366 54.366 54.486 -0.120 RESID 19 (R): CB 34.890 34.890 34.156 0.734 RESID 19 (R): H 9.300 9.300 8.563 0.737 RESID 20 (E): N 127.885 127.885 120.258 7.627 RESID 20 (E): HA 5.285 5.285 4.831 0.454 RESID 20 (E): C 173.582 173.582 174.632 -1.050 RESID 20 (E): CA 54.454 54.454 54.745 -0.291 RESID 20 (E): CB 36.572 36.572 34.678 1.894 RESID 20 (E): H 9.460 9.460 8.698 0.762 RESID 21 (E): N 123.590 123.590 121.684 1.906 RESID 21 (E): HA 5.318 5.318 5.063 0.255 RESID 21 (E): C 176.091 176.091 175.131 0.960 RESID 21 (E): CA 54.458 54.458 55.012 -0.554 RESID 21 (E): CB 32.852 32.852 32.907 -0.055 RESID 21 (E): H 8.580 8.580 8.232 0.348 RESID 22 (V): N 123.718 123.718 125.356 -1.638 RESID 22 (V): HA 4.768 4.768 4.592 0.176 RESID 22 (V): C 169.573 169.573 173.455 -3.882 RESID 22 (V): CA 58.989 58.989 58.538 0.451 RESID 22 (V): CB 35.259 35.259 33.970 1.289 RESID 22 (V): H 9.177 9.177 9.148 0.029 RESID 23 (P): HA 4.755 4.755 4.658 0.097 RESID 23 (P): C 176.679 176.679 176.449 0.230 RESID 23 (P): CA 62.464 62.464 62.158 0.306 RESID 23 (P): CB 32.098 32.098 32.404 -0.306 RESID 24 (R): N 123.629 123.629 122.576 1.053 RESID 24 (R): HA 4.488 4.488 4.489 -0.001 RESID 24 (R): C 177.926 177.926 176.082 1.844 RESID 24 (R): CA 56.430 56.430 55.191 1.240 RESID 24 (R): CB 30.988 30.988 31.365 -0.377 RESID 24 (R): H 8.726 8.726 8.247 0.479 RESID 25 (R): N 124.327 124.327 121.030 3.297 RESID 25 (R): HA 4.343 4.343 4.458 -0.115 RESID 25 (R): C 176.213 176.213 175.662 0.551 RESID 25 (R): CA 57.470 57.470 55.638 1.832 RESID 25 (R): CB 31.208 31.208 31.425 -0.217 RESID 25 (R): H 9.070 9.070 8.427 0.643 RESID 26 (S): N 114.348 114.348 120.241 -5.893 RESID 26 (S): HA 4.652 4.652 4.168 0.484 RESID 26 (S): C 173.704 173.704 174.027 -0.323 RESID 26 (S): CA 57.727 57.727 58.721 -0.994 RESID 26 (S): CB 65.099 65.099 63.515 1.584 RESID 26 (S): H 8.071 8.071 8.657 -0.586 RESID 27 (G): N 108.224 108.224 106.478 1.746 RESID 27 (G): C 175.321 175.321 174.673 0.648 RESID 27 (G): CA 45.163 45.163 44.386 0.777 RESID 27 (G): H 8.433 8.433 8.043 0.390 RESID 28 (L): N 122.251 122.251 121.039 1.212 RESID 28 (L): HA 4.249 4.249 4.166 0.083 RESID 28 (L): C 178.691 178.691 177.400 1.291 RESID 28 (L): CA 56.793 56.793 56.367 0.426 RESID 28 (L): CB 42.183 42.183 42.033 0.150 RESID 28 (L): H 8.752 8.752 8.365 0.387 RESID 29 (S): N 113.375 113.375 113.804 -0.429 RESID 29 (S): HA 4.440 4.440 3.803 0.637 RESID 29 (S): C 173.707 173.707 174.118 -0.411 RESID 29 (S): CA 57.782 57.782 57.202 0.580 RESID 29 (S): CB 63.353 63.353 63.177 0.176 RESID 29 (S): H 8.397 8.397 7.679 0.718 RESID 30 (A): N 124.539 124.539 123.404 1.135 RESID 30 (A): HA 3.912 3.912 4.258 -0.346 RESID 30 (A): C 178.198 178.198 178.119 0.079 RESID 30 (A): CA 53.576 53.576 53.299 0.277 RESID 30 (A): CB 18.422 18.422 18.842 -0.420 RESID 30 (A): H 7.623 7.623 7.347 0.276 RESID 31 (G): N 109.642 109.642 112.238 -2.596 RESID 31 (G): C 174.534 174.534 174.325 0.209 RESID 31 (G): CA 45.242 45.242 45.412 -0.170 RESID 31 (G): H 8.713 8.713 8.630 0.083 RESID 32 (H): N 119.677 119.677 122.184 -2.507 RESID 32 (H): HA 4.564 4.564 4.456 0.108 RESID 32 (H): C 174.544 174.544 174.322 0.222 RESID 32 (H): CA 56.416 56.416 55.498 0.918 RESID 32 (H): CB 29.586 29.586 30.126 -0.540 RESID 32 (H): H 8.304 8.304 7.729 0.575 RESID 33 (R): N 124.677 124.677 125.914 -1.237 RESID 33 (R): HA 4.605 4.605 4.800 -0.195 RESID 33 (R): C 174.869 174.869 175.205 -0.336 RESID 33 (R): CA 55.762 55.762 55.142 0.620 RESID 33 (R): CB 31.200 31.200 31.527 -0.327 RESID 33 (R): H 8.731 8.731 8.747 -0.016 RESID 34 (D): N 124.378 124.378 126.713 -2.335 RESID 34 (D): HA 4.876 4.876 4.789 0.087 RESID 34 (D): C 174.057 174.057 174.921 -0.864 RESID 34 (D): CA 54.045 54.045 54.173 -0.128 RESID 34 (D): CB 43.852 43.852 42.660 1.192 RESID 34 (D): H 8.387 8.387 8.380 0.007 RESID 35 (V): N 121.095 121.095 121.587 -0.492 RESID 35 (V): HA 4.750 4.750 4.840 -0.090 RESID 35 (V): C 173.600 173.600 174.812 -1.212 RESID 35 (V): CA 61.357 61.357 60.947 0.410 RESID 35 (V): CB 34.078 34.078 33.475 0.603 RESID 35 (V): H 8.023 8.023 8.320 -0.297 RESID 36 (F): N 122.163 122.163 125.341 -3.178 RESID 36 (F): HA 5.598 5.598 4.583 1.015 RESID 36 (F): C 174.164 174.164 174.215 -0.051 RESID 36 (F): CA 54.708 54.708 56.571 -1.863 RESID 36 (F): CB 43.978 43.978 41.680 2.298 RESID 36 (F): H 8.710 8.710 8.505 0.205 RESID 37 (Y): N 116.406 116.406 119.366 -2.960 RESID 37 (Y): HA 5.687 5.687 4.833 0.854 RESID 37 (Y): C 174.694 174.694 173.956 0.738 RESID 37 (Y): CA 56.864 56.864 56.280 0.584 RESID 37 (Y): CB 43.477 43.477 40.677 2.800 RESID 37 (Y): H 8.552 8.552 8.069 0.483 RESID 38 (Y): N 118.594 118.594 119.481 -0.887 RESID 38 (Y): HA 5.744 5.744 5.540 0.204 RESID 38 (Y): C 175.481 175.481 175.751 -0.270 RESID 38 (Y): CA 55.950 55.950 55.969 -0.019 RESID 38 (Y): CB 42.287 42.287 41.840 0.447 RESID 38 (Y): H 9.445 9.445 9.402 0.043 RESID 39 (S): N 118.327 118.327 118.107 0.220 RESID 39 (S): HA 2.098 2.098 3.725 -1.627 RESID 39 (S): C 174.399 174.399 174.171 0.228 RESID 39 (S): CA 55.375 55.375 54.977 0.398 RESID 39 (S): CB 62.873 62.873 61.377 1.496 RESID 39 (S): H 8.808 8.808 8.184 0.624 RESID 41 (S): HA 4.452 4.452 4.453 -0.001 RESID 41 (S): C 174.963 174.963 175.437 -0.474 RESID 41 (S): CA 57.861 57.861 58.288 -0.427 RESID 41 (S): CB 63.763 63.763 63.158 0.605 RESID 42 (G): N 111.741 111.741 108.721 3.020 RESID 42 (G): C 173.938 173.938 173.539 0.399 RESID 42 (G): CA 45.429 45.429 45.123 0.306 RESID 42 (G): H 8.292 8.292 7.800 0.492 RESID 43 (K): N 122.381 122.381 120.539 1.842 RESID 43 (K): HA 4.091 4.091 4.303 -0.212 RESID 43 (K): C 174.049 174.049 175.725 -1.676 RESID 43 (K): CA 56.509 56.509 56.444 0.065 RESID 43 (K): CB 32.790 32.790 32.916 -0.126 RESID 43 (K): H 7.361 7.361 7.856 -0.495 RESID 44 (K): N 125.831 125.831 128.175 -2.344 RESID 44 (K): HA 4.494 4.494 4.771 -0.277 RESID 44 (K): C 175.970 175.970 175.921 0.049 RESID 44 (K): CA 55.709 55.709 56.007 -0.298 RESID 44 (K): CB 35.640 35.640 33.515 2.125 RESID 44 (K): H 8.078 8.078 8.554 -0.476 RESID 45 (F): N 124.636 124.636 121.974 2.662 RESID 45 (F): HA 4.782 4.782 5.020 -0.238 RESID 45 (F): C 176.205 176.205 173.502 2.703 RESID 45 (F): CA 57.953 57.953 55.904 2.049 RESID 45 (F): CB 42.976 42.976 41.311 1.665 RESID 45 (F): H 9.707 9.707 8.021 1.686 RESID 46 (R): N 117.959 117.959 122.864 -4.905 RESID 46 (R): HA 5.400 5.400 4.750 0.650 RESID 46 (R): C 175.059 175.059 174.510 0.549 RESID 46 (R): CA 55.322 55.322 56.153 -0.831 RESID 46 (R): CB 33.383 33.383 31.010 2.373 RESID 46 (R): H 9.430 9.430 8.960 0.470 RESID 47 (S): N 115.115 115.115 116.631 -1.516 RESID 47 (S): HA 4.069 4.069 4.342 -0.273 RESID 47 (S): C 172.762 172.762 173.624 -0.862 RESID 47 (S): CA 56.797 56.797 57.462 -0.665 RESID 47 (S): CB 66.892 66.892 65.703 1.189 RESID 47 (S): H 7.926 7.926 8.050 -0.124 RESID 48 (K): N 122.914 122.914 127.210 -4.296 RESID 48 (K): HA 4.099 4.099 3.873 0.226 RESID 48 (K): CA 61.570 61.570 60.382 1.188 RESID 48 (K): CB 30.250 30.250 30.753 -0.503 RESID 48 (K): H 8.994 8.994 8.362 0.632 RESID 49 (P): HA 4.384 4.384 4.215 0.169 RESID 49 (P): C 179.505 179.505 179.069 0.436 RESID 49 (P): CA 66.262 66.262 65.753 0.509 RESID 49 (P): CB 31.254 31.254 31.167 0.087 RESID 50 (Q): N 116.141 116.141 117.977 -1.836 RESID 50 (Q): HA 4.159 4.159 4.157 0.002 RESID 50 (Q): C 179.539 179.539 178.367 1.172 RESID 50 (Q): CA 59.213 59.213 58.999 0.214 RESID 50 (Q): CB 29.365 29.365 28.270 1.095 RESID 50 (Q): H 7.333 7.333 8.362 -1.029 RESID 51 (L): N 122.318 122.318 120.446 1.872 RESID 51 (L): HA 3.812 3.812 4.076 -0.264 RESID 51 (L): C 177.948 177.948 178.237 -0.289 RESID 51 (L): CA 58.144 58.144 57.442 0.702 RESID 51 (L): CB 43.451 43.451 41.972 1.479 RESID 51 (L): H 7.957 7.957 7.810 0.147 RESID 52 (A): N 120.627 120.627 121.948 -1.321 RESID 52 (A): HA 3.910 3.910 3.908 0.002 RESID 52 (A): C 181.360 181.360 179.491 1.869 RESID 52 (A): CA 54.894 54.894 55.121 -0.227 RESID 52 (A): CB 18.186 18.186 18.476 -0.290 RESID 52 (A): H 9.134 9.134 8.260 0.874 RESID 53 (R): N 118.087 118.087 117.933 0.154 RESID 53 (R): HA 4.110 4.110 3.951 0.159 RESID 53 (R): C 178.186 178.186 178.641 -0.455 RESID 53 (R): CA 59.296 59.296 59.014 0.282 RESID 53 (R): CB 30.555 30.555 30.224 0.331 RESID 53 (R): H 8.095 8.095 7.880 0.215 RESID 54 (Y): N 119.692 119.692 119.547 0.145 RESID 54 (Y): HA 4.377 4.377 4.205 0.172 RESID 54 (Y): C 177.809 177.809 177.446 0.363 RESID 54 (Y): CA 61.342 61.342 60.941 0.401 RESID 54 (Y): CB 40.399 40.399 38.878 1.521 RESID 54 (Y): H 7.584 7.584 7.662 -0.078 RESID 55 (L): N 117.313 117.313 116.366 0.947 RESID 55 (L): HA 4.155 4.155 4.529 -0.374 RESID 55 (L): C 178.784 178.784 177.364 1.420 RESID 55 (L): CA 55.788 55.788 54.523 1.265 RESID 55 (L): CB 42.783 42.783 41.071 1.712 RESID 55 (L): H 8.279 8.279 7.764 0.515 RESID 56 (G): N 108.526 108.526 106.561 1.965 RESID 56 (G): C 174.749 174.749 174.555 0.194 RESID 56 (G): CA 46.751 46.751 46.544 0.207 RESID 56 (G): H 7.911 7.911 7.931 -0.020 RESID 57 (G): N 109.514 109.514 115.212 -5.698 RESID 57 (G): C 175.034 175.034 175.278 -0.244 RESID 57 (G): CA 45.648 45.648 45.195 0.453 RESID 57 (G): H 8.644 8.644 7.852 0.792 RESID 58 (S): N 114.666 114.666 117.099 -2.433 RESID 58 (S): HA 4.355 4.355 4.280 0.075 RESID 58 (S): C 173.748 173.748 174.737 -0.989 RESID 58 (S): CA 60.013 60.013 59.951 0.062 RESID 58 (S): CB 64.173 64.173 63.900 0.273 RESID 58 (S): H 8.058 8.058 8.340 -0.282 RESID 59 (M): N 118.467 118.467 119.854 -1.387 RESID 59 (M): HA 4.475 4.475 4.547 -0.072 RESID 59 (M): C 172.909 172.909 173.283 -0.374 RESID 59 (M): CA 56.185 56.185 56.166 0.019 RESID 59 (M): CB 35.552 35.552 35.342 0.210 RESID 59 (M): H 7.442 7.442 7.744 -0.302 RESID 60 (D): N 121.779 121.779 124.029 -2.250 RESID 60 (D): HA 4.694 4.694 4.649 0.045 RESID 60 (D): C 176.867 176.867 174.905 1.962 RESID 60 (D): CA 53.281 53.281 54.284 -1.003 RESID 60 (D): CB 40.980 40.980 40.212 0.768 RESID 60 (D): H 8.401 8.401 8.572 -0.171 RESID 61 (L): N 126.474 126.474 125.401 1.073 RESID 61 (L): HA 4.394 4.394 4.631 -0.237 RESID 61 (L): C 178.536 178.536 177.881 0.655 RESID 61 (L): CA 54.039 54.039 53.927 0.112 RESID 61 (L): CB 41.613 41.613 42.267 -0.655 RESID 61 (L): H 9.015 9.015 8.523 0.492 RESID 62 (S): N 120.014 120.014 117.955 2.059 RESID 62 (S): HA 4.125 4.125 4.142 -0.017 RESID 62 (S): C 176.669 176.669 175.511 1.158 RESID 62 (S): CA 63.345 63.345 62.636 0.709 RESID 62 (S): CB 62.553 62.553 63.067 -0.514 RESID 62 (S): H 8.871 8.871 8.824 0.047 RESID 63 (T): N 110.495 110.495 112.690 -2.195 RESID 63 (T): HA 4.510 4.510 4.446 0.064 RESID 63 (T): C 173.862 173.862 173.758 0.104 RESID 63 (T): CA 61.006 61.006 61.082 -0.076 RESID 63 (T): CB 67.976 67.976 68.461 -0.485 RESID 63 (T): H 8.363 8.363 8.033 0.330 RESID 64 (F): N 123.605 123.605 123.890 -0.285 RESID 64 (F): HA 4.616 4.616 4.790 -0.174 RESID 64 (F): C 173.716 173.716 174.113 -0.397 RESID 64 (F): CA 58.017 58.017 57.165 0.852 RESID 64 (F): CB 40.944 40.944 41.626 -0.682 RESID 64 (F): H 7.472 7.472 8.297 -0.825 RESID 65 (D): N 129.564 129.564 127.447 2.117 RESID 65 (D): HA 4.527 4.527 4.424 0.103 RESID 65 (D): C 173.973 173.973 175.268 -1.295 RESID 65 (D): CA 52.813 52.813 52.434 0.379 RESID 65 (D): CB 41.948 41.948 41.416 0.533 RESID 65 (D): H 8.574 8.574 8.516 0.058 RESID 66 (F): N 128.221 128.221 128.241 -0.020 RESID 66 (F): HA 3.657 3.657 4.252 -0.595 RESID 66 (F): C 177.535 177.535 176.032 1.503 RESID 66 (F): CA 61.746 61.746 60.548 1.198 RESID 66 (F): CB 41.242 41.242 39.836 1.406 RESID 66 (F): H 8.886 8.886 8.354 0.532 RESID 67 (R): N 116.246 116.246 116.909 -0.663 RESID 67 (R): HA 4.761 4.761 4.009 0.752 RESID 67 (R): C 178.024 178.024 177.694 0.330 RESID 67 (R): CA 59.661 59.661 58.233 1.428 RESID 67 (R): CB 29.729 29.729 30.174 -0.445 RESID 67 (R): H 8.804 8.804 8.133 0.671 RESID 68 (T): N 105.409 105.409 108.226 -2.817 RESID 68 (T): HA 4.199 4.199 4.281 -0.082 RESID 68 (T): C 176.417 176.417 174.870 1.547 RESID 68 (T): CA 62.233 62.233 61.712 0.521 RESID 68 (T): CB 71.221 71.221 70.079 1.142 RESID 68 (T): H 7.407 7.407 8.212 -0.805 RESID 69 (G): N 113.199 113.199 111.430 1.769 RESID 69 (G): CA 47.214 47.214 46.023 1.191 RESID 69 (G): H 8.344 8.344 7.951 0.393 RESID 70 (K): N 116.533 116.533 117.451 -0.918 RESID 70 (K): HA 4.398 4.398 4.745 -0.347 RESID 70 (K): C 175.022 175.022 174.933 0.089 RESID 70 (K): CA 54.613 54.613 53.768 0.845 RESID 70 (K): CB 35.075 35.075 36.403 -1.327 RESID 70 (K): H 6.887 6.887 6.956 -0.069 RESID 71 (M): N 119.590 119.590 123.203 -3.613 RESID 71 (M): HA 4.770 4.770 4.676 0.094 RESID 71 (M): C 175.810 175.810 174.909 0.901 RESID 71 (M): CA 54.296 54.296 55.648 -1.352 RESID 71 (M): CB 32.118 32.118 33.690 -1.572 RESID 71 (M): H 8.423 8.423 8.715 -0.292 N HA C CA CB H RESID 3 (M): 0.939 0.193 0.362 -0.702 -0.421 0.583 RESID 4 (E): -0.108 -0.149 -0.590 0.985 -0.083 0.149 RESID 5 (R): 1.756 0.637 0.432 -0.683 3.182 -0.351 RESID 6 (K): 2.608 0.385 -0.837 -0.810 1.419 0.822 RESID 7 (R): 3.309 0.555 0.748 -0.038 -0.142 0.359 RESID 8 (W): 0.104 0.146 1.065 -0.244 0.492 0.305 RESID 9 (E): -1.885 -0.198 -0.113 1.800 -0.710 0.099 RESID 10 (C): -3.565 0.282 -1.744 -0.438 1.037 -0.572 RESID 11 (P): ----- 0.249 -0.432 0.603 0.503 ----- RESID 12 (A): -0.905 0.060 -0.001 0.914 1.256 -0.550 RESID 13 (L): -2.691 -0.045 -1.231 0.353 -0.839 0.304 RESID 14 (P): ----- 0.088 -1.063 0.249 -0.333 ----- RESID 15 (Q): -0.884 0.247 -0.491 0.679 0.574 -0.172 RESID 16 (G): 3.033 ----- 0.969 0.398 ----- 0.533 RESID 17 (W): -0.471 -0.357 1.434 2.127 -0.377 0.003 RESID 18 (E): 2.082 0.364 -0.087 -0.657 0.221 0.239 RESID 19 (R): 3.249 -0.286 -0.156 -0.120 0.734 0.737 RESID 20 (E): 7.627 0.454 -1.050 -0.291 1.894 0.762 RESID 21 (E): 1.906 0.255 0.960 -0.554 -0.055 0.348 RESID 22 (V): -1.638 0.176 -3.882 0.451 1.289 0.029 RESID 23 (P): ----- 0.097 0.230 0.306 -0.306 ----- RESID 24 (R): 1.053 -0.001 1.844 1.240 -0.377 0.479 RESID 25 (R): 3.297 -0.115 0.551 1.832 -0.217 0.643 RESID 26 (S): -5.893 0.484 -0.323 -0.994 1.584 -0.586 RESID 27 (G): 1.746 ----- 0.648 0.777 ----- 0.390 RESID 28 (L): 1.212 0.083 1.291 0.426 0.150 0.387 RESID 29 (S): -0.429 0.637 -0.411 0.580 0.176 0.718 RESID 30 (A): 1.135 -0.346 0.079 0.277 -0.420 0.276 RESID 31 (G): -2.596 ----- 0.209 -0.170 ----- 0.083 RESID 32 (H): -2.507 0.108 0.222 0.918 -0.540 0.575 RESID 33 (R): -1.237 -0.195 -0.336 0.620 -0.327 -0.016 RESID 34 (D): -2.335 0.087 -0.864 -0.128 1.192 0.007 RESID 35 (V): -0.492 -0.090 -1.212 0.410 0.603 -0.297 RESID 36 (F): -3.178 1.015 -0.051 -1.863 2.298 0.205 RESID 37 (Y): -2.960 0.854 0.738 0.584 2.800 0.483 RESID 38 (Y): -0.887 0.204 -0.270 -0.019 0.447 0.043 RESID 39 (S): 0.220 -1.627 0.228 0.398 1.496 0.624 RESID 41 (S): ----- -0.001 -0.474 -0.427 0.605 ----- RESID 42 (G): 3.020 ----- 0.399 0.306 ----- 0.492 RESID 43 (K): 1.842 -0.212 -1.676 0.065 -0.126 -0.495 RESID 44 (K): -2.344 -0.277 0.049 -0.298 2.125 -0.476 RESID 45 (F): 2.662 -0.238 2.703 2.049 1.665 1.686 RESID 46 (R): -4.905 0.650 0.549 -0.831 2.373 0.470 RESID 47 (S): -1.516 -0.273 -0.862 -0.665 1.189 -0.124 RESID 48 (K): -4.296 0.226 ----- 1.188 -0.503 0.632 RESID 49 (P): ----- 0.169 0.436 0.509 0.087 ----- RESID 50 (Q): -1.836 0.002 1.172 0.214 1.095 -1.029 RESID 51 (L): 1.872 -0.264 -0.289 0.702 1.479 0.147 RESID 52 (A): -1.321 0.002 1.869 -0.227 -0.290 0.874 RESID 53 (R): 0.154 0.159 -0.455 0.282 0.331 0.215 RESID 54 (Y): 0.145 0.172 0.363 0.401 1.521 -0.078 RESID 55 (L): 0.947 -0.374 1.420 1.265 1.712 0.515 RESID 56 (G): 1.965 ----- 0.194 0.207 ----- -0.020 RESID 57 (G): -5.698 ----- -0.244 0.453 ----- 0.792 RESID 58 (S): -2.433 0.075 -0.989 0.062 0.273 -0.282 RESID 59 (M): -1.387 -0.072 -0.374 0.019 0.210 -0.302 RESID 60 (D): -2.250 0.045 1.962 -1.003 0.768 -0.171 RESID 61 (L): 1.073 -0.237 0.655 0.112 -0.655 0.492 RESID 62 (S): 2.059 -0.017 1.158 0.709 -0.514 0.047 RESID 63 (T): -2.195 0.064 0.104 -0.076 -0.485 0.330 RESID 64 (F): -0.285 -0.174 -0.397 0.852 -0.682 -0.825 RESID 65 (D): 2.117 0.103 -1.295 0.379 0.533 0.058 RESID 66 (F): -0.020 -0.595 1.503 1.198 1.406 0.532 RESID 67 (R): -0.663 0.752 0.330 1.428 -0.445 0.671 RESID 68 (T): -2.817 -0.082 1.547 0.521 1.142 -0.805 RESID 69 (G): 1.769 ----- ----- 1.191 ----- 0.393 RESID 70 (K): -0.918 -0.347 0.089 0.845 -1.327 -0.069 RESID 71 (M): -3.613 0.094 0.901 -1.352 -1.572 -0.292 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 63 Average Difference: 0.290 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 75 Average Difference: -0.090 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 67 Average Difference: -0.114 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 69 Average Difference: -0.279 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 62 Average Difference: -0.498 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 63 Average Difference: -0.175 +/- 0.486 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.652 -0.152 RESID 2 (S): C 174.803 174.803 175.001 -0.198 RESID 2 (S): CA 58.624 58.624 58.209 0.415 RESID 2 (S): CB 63.986 63.986 64.017 -0.031 RESID 3 (M): N 122.348 122.348 124.008 -1.660 RESID 3 (M): HA 4.546 4.546 4.531 0.015 RESID 3 (M): C 175.969 175.969 175.537 0.432 RESID 3 (M): CA 55.560 55.560 55.119 0.441 RESID 3 (M): CB 32.667 32.667 33.316 -0.649 RESID 3 (M): H 8.636 8.636 7.797 0.839 RESID 4 (E): N 121.792 121.792 122.218 -0.426 RESID 4 (E): HA 4.303 4.303 4.158 0.145 RESID 4 (E): C 175.884 175.884 176.118 -0.234 RESID 4 (E): CA 56.531 56.531 56.101 0.430 RESID 4 (E): CB 30.594 30.594 30.203 0.391 RESID 4 (E): H 8.337 8.337 8.492 -0.155 RESID 5 (R): N 122.592 122.592 121.626 0.966 RESID 5 (R): HA 4.529 4.529 4.034 0.495 RESID 5 (R): C 175.556 175.556 177.001 -1.445 RESID 5 (R): CA 56.007 56.007 56.611 -0.604 RESID 5 (R): CB 31.177 31.177 30.838 0.339 RESID 5 (R): H 8.319 8.319 8.469 -0.150 RESID 6 (K): N 123.750 123.750 121.618 2.132 RESID 6 (K): HA 4.405 4.405 4.142 0.263 RESID 6 (K): C 174.335 174.335 175.703 -1.368 RESID 6 (K): CA 55.587 55.587 55.416 0.171 RESID 6 (K): CB 34.698 34.698 31.210 3.488 RESID 6 (K): H 8.372 8.372 8.010 0.362 RESID 7 (R): N 121.789 121.789 123.739 -1.950 RESID 7 (R): HA 5.025 5.025 4.536 0.489 RESID 7 (R): C 174.998 174.998 175.758 -0.760 RESID 7 (R): CA 54.877 54.877 56.341 -1.464 RESID 7 (R): CB 33.085 33.085 31.568 1.517 RESID 7 (R): H 7.894 7.894 7.982 -0.088 RESID 8 (W): N 122.774 122.774 118.321 4.453 RESID 8 (W): HA 4.971 4.971 4.777 0.194 RESID 8 (W): C 175.679 175.679 174.723 0.956 RESID 8 (W): CA 56.342 56.342 56.619 -0.277 RESID 8 (W): CB 33.044 33.044 33.496 -0.452 RESID 8 (W): H 9.002 9.002 8.430 0.572 RESID 9 (E): N 121.587 121.587 121.659 -0.072 RESID 9 (E): HA 4.474 4.474 4.619 -0.145 RESID 9 (E): C 176.133 176.133 175.769 0.364 RESID 9 (E): CA 57.487 57.487 56.304 1.183 RESID 9 (E): CB 30.254 30.254 30.767 -0.513 RESID 9 (E): H 8.879 8.879 8.862 0.017 RESID 10 (C): N 122.770 122.770 125.001 -2.231 RESID 10 (C): HA 5.225 5.225 5.038 0.187 RESID 10 (C): C 173.480 173.480 174.234 -0.754 RESID 10 (C): CA 56.051 56.051 55.265 0.786 RESID 10 (C): CB 28.275 28.275 27.850 0.425 RESID 10 (C): H 8.351 8.351 9.159 -0.808 RESID 11 (P): HA 4.644 4.644 4.282 0.362 RESID 11 (P): C 176.160 176.160 177.109 -0.949 RESID 11 (P): CA 64.764 64.764 64.786 -0.022 RESID 11 (P): CB 32.205 32.205 32.043 0.162 RESID 12 (A): N 118.459 118.459 117.927 0.532 RESID 12 (A): HA 4.264 4.264 4.107 0.157 RESID 12 (A): C 176.998 176.998 177.575 -0.577 RESID 12 (A): CA 53.174 53.174 52.638 0.536 RESID 12 (A): CB 20.196 20.196 18.817 1.379 RESID 12 (A): H 7.635 7.635 8.154 -0.519 RESID 13 (L): N 117.171 117.171 120.279 -3.108 RESID 13 (L): HA 4.315 4.315 4.373 -0.058 RESID 13 (L): C 173.277 173.277 174.606 -1.329 RESID 13 (L): CA 52.157 52.157 52.136 0.021 RESID 13 (L): CB 40.980 40.980 41.978 -0.998 RESID 13 (L): H 7.449 7.449 7.521 -0.072 RESID 14 (P): HA 4.434 4.434 4.323 0.111 RESID 14 (P): C 174.999 174.999 176.303 -1.304 RESID 14 (P): CA 62.698 62.698 62.491 0.207 RESID 14 (P): CB 31.811 31.811 32.038 -0.227 RESID 15 (Q): N 120.091 120.091 122.360 -2.269 RESID 15 (Q): HA 4.149 4.149 4.092 0.057 RESID 15 (Q): C 177.099 177.099 176.772 0.327 RESID 15 (Q): CA 58.333 58.333 57.859 0.473 RESID 15 (Q): CB 28.856 28.856 28.470 0.386 RESID 15 (Q): H 8.368 8.368 8.558 -0.190 RESID 16 (G): N 113.023 113.023 111.185 1.838 RESID 16 (G): C 174.735 174.735 174.257 0.478 RESID 16 (G): CA 45.293 45.293 44.621 0.672 RESID 16 (G): H 8.828 8.828 8.764 0.064 RESID 17 (W): N 121.152 121.152 122.045 -0.893 RESID 17 (W): HA 4.817 4.817 5.099 -0.282 RESID 17 (W): C 177.275 177.275 176.137 1.138 RESID 17 (W): CA 59.153 59.153 56.831 2.321 RESID 17 (W): CB 30.290 30.290 30.366 -0.076 RESID 17 (W): H 8.006 8.006 8.197 -0.191 RESID 18 (E): N 120.147 120.147 118.294 1.853 RESID 18 (E): HA 5.255 5.255 4.962 0.293 RESID 18 (E): C 174.373 174.373 175.054 -0.681 RESID 18 (E): CA 55.091 55.091 55.657 -0.566 RESID 18 (E): CB 35.375 35.375 34.939 0.436 RESID 18 (E): H 8.934 8.934 8.481 0.453 RESID 19 (R): N 122.215 122.215 119.674 2.541 RESID 19 (R): HA 5.006 5.006 5.450 -0.444 RESID 19 (R): C 174.040 174.040 174.461 -0.421 RESID 19 (R): CA 54.366 54.366 53.841 0.525 RESID 19 (R): CB 34.890 34.890 34.626 0.264 RESID 19 (R): H 9.300 9.300 8.625 0.675 RESID 20 (E): N 127.885 127.885 119.391 8.494 RESID 20 (E): HA 5.285 5.285 4.755 0.530 RESID 20 (E): C 173.582 173.582 174.178 -0.596 RESID 20 (E): CA 54.454 54.454 55.254 -0.800 RESID 20 (E): CB 36.572 36.572 34.641 1.931 RESID 20 (E): H 9.460 9.460 8.590 0.870 RESID 21 (E): N 123.590 123.590 126.252 -2.662 RESID 21 (E): HA 5.318 5.318 4.944 0.373 RESID 21 (E): C 176.091 176.091 175.348 0.743 RESID 21 (E): CA 54.458 54.458 55.391 -0.933 RESID 21 (E): CB 32.852 32.852 31.891 0.961 RESID 21 (E): H 8.580 8.580 8.346 0.234 RESID 22 (V): N 123.718 123.718 128.512 -4.794 RESID 22 (V): HA 4.768 4.768 4.494 0.274 RESID 22 (V): C 169.573 169.573 173.670 -4.097 RESID 22 (V): CA 58.989 58.989 59.102 -0.113 RESID 22 (V): CB 35.259 35.259 32.757 2.502 RESID 22 (V): H 9.177 9.177 9.047 0.130 RESID 23 (P): HA 4.755 4.755 4.432 0.323 RESID 23 (P): C 176.679 176.679 176.424 0.255 RESID 23 (P): CA 62.464 62.464 63.141 -0.676 RESID 23 (P): CB 32.098 32.098 31.855 0.243 RESID 24 (R): N 123.629 123.629 123.571 0.058 RESID 24 (R): HA 4.488 4.488 4.528 -0.040 RESID 24 (R): C 177.926 177.926 176.993 0.933 RESID 24 (R): CA 56.430 56.430 55.539 0.891 RESID 24 (R): CB 30.988 30.988 31.704 -0.716 RESID 24 (R): H 8.726 8.726 8.576 0.150 RESID 25 (R): N 124.327 124.327 119.520 4.807 RESID 25 (R): HA 4.343 4.343 4.555 -0.212 RESID 25 (R): C 176.213 176.213 175.986 0.227 RESID 25 (R): CA 57.470 57.470 55.627 1.843 RESID 25 (R): CB 31.208 31.208 30.587 0.621 RESID 25 (R): H 9.070 9.070 8.783 0.287 RESID 26 (S): N 114.348 114.348 116.099 -1.751 RESID 26 (S): HA 4.652 4.652 4.491 0.161 RESID 26 (S): C 173.704 173.704 175.161 -1.457 RESID 26 (S): CA 57.727 57.727 57.921 -0.194 RESID 26 (S): CB 65.099 65.099 64.368 0.731 RESID 26 (S): H 8.071 8.071 7.965 0.106 RESID 27 (G): N 108.224 108.224 108.975 -0.751 RESID 27 (G): C 175.321 175.321 176.553 -1.232 RESID 27 (G): CA 45.163 45.163 46.637 -1.474 RESID 27 (G): H 8.433 8.433 8.661 -0.228 RESID 28 (L): N 122.251 122.251 121.087 1.164 RESID 28 (L): HA 4.249 4.249 4.283 -0.034 RESID 28 (L): C 178.691 178.691 177.364 1.327 RESID 28 (L): CA 56.793 56.793 57.043 -0.250 RESID 28 (L): CB 42.183 42.183 41.283 0.900 RESID 28 (L): H 8.752 8.752 8.235 0.517 RESID 29 (S): N 113.375 113.375 111.229 2.146 RESID 29 (S): HA 4.440 4.440 3.775 0.665 RESID 29 (S): C 173.707 173.707 174.390 -0.683 RESID 29 (S): CA 57.782 57.782 58.258 -0.476 RESID 29 (S): CB 63.353 63.353 62.516 0.837 RESID 29 (S): H 8.397 8.397 7.956 0.441 RESID 30 (A): N 124.539 124.539 123.327 1.212 RESID 30 (A): HA 3.912 3.912 4.412 -0.500 RESID 30 (A): C 178.198 178.198 178.436 -0.238 RESID 30 (A): CA 53.576 53.576 52.955 0.621 RESID 30 (A): CB 18.422 18.422 19.049 -0.627 RESID 30 (A): H 7.623 7.623 7.471 0.152 RESID 31 (G): N 109.642 109.642 112.408 -2.766 RESID 31 (G): C 174.534 174.534 174.205 0.329 RESID 31 (G): CA 45.242 45.242 45.906 -0.664 RESID 31 (G): H 8.713 8.713 8.926 -0.213 RESID 32 (H): N 119.677 119.677 121.203 -1.526 RESID 32 (H): HA 4.564 4.564 4.518 0.046 RESID 32 (H): C 174.544 174.544 174.417 0.127 RESID 32 (H): CA 56.416 56.416 57.185 -0.769 RESID 32 (H): CB 29.586 29.586 30.192 -0.606 RESID 32 (H): H 8.304 8.304 7.836 0.468 RESID 33 (R): N 124.677 124.677 125.093 -0.416 RESID 33 (R): HA 4.605 4.605 4.670 -0.065 RESID 33 (R): C 174.869 174.869 174.710 0.159 RESID 33 (R): CA 55.762 55.762 55.138 0.624 RESID 33 (R): CB 31.200 31.200 31.747 -0.547 RESID 33 (R): H 8.731 8.731 8.591 0.140 RESID 34 (D): N 124.378 124.378 125.380 -1.002 RESID 34 (D): HA 4.876 4.876 4.719 0.157 RESID 34 (D): C 174.057 174.057 174.951 -0.894 RESID 34 (D): CA 54.045 54.045 53.407 0.638 RESID 34 (D): CB 43.852 43.852 42.753 1.099 RESID 34 (D): H 8.387 8.387 8.640 -0.253 RESID 35 (V): N 121.095 121.095 123.350 -2.255 RESID 35 (V): HA 4.750 4.750 4.787 -0.037 RESID 35 (V): C 173.600 173.600 174.578 -0.978 RESID 35 (V): CA 61.357 61.357 60.725 0.632 RESID 35 (V): CB 34.078 34.078 32.509 1.569 RESID 35 (V): H 8.023 8.023 8.136 -0.113 RESID 36 (F): N 122.163 122.163 125.309 -3.146 RESID 36 (F): HA 5.598 5.598 4.710 0.888 RESID 36 (F): C 174.164 174.164 173.674 0.490 RESID 36 (F): CA 54.708 54.708 56.671 -1.963 RESID 36 (F): CB 43.978 43.978 42.797 1.181 RESID 36 (F): H 8.710 8.710 8.416 0.294 RESID 37 (Y): N 116.406 116.406 118.245 -1.839 RESID 37 (Y): HA 5.687 5.687 5.228 0.459 RESID 37 (Y): C 174.694 174.694 174.152 0.542 RESID 37 (Y): CA 56.864 56.864 56.082 0.782 RESID 37 (Y): CB 43.477 43.477 41.817 1.660 RESID 37 (Y): H 8.552 8.552 8.255 0.297 RESID 38 (Y): N 118.594 118.594 118.182 0.412 RESID 38 (Y): HA 5.744 5.744 4.577 1.167 RESID 38 (Y): C 175.481 175.481 175.002 0.479 RESID 38 (Y): CA 55.950 55.950 55.575 0.375 RESID 38 (Y): CB 42.287 42.287 42.020 0.267 RESID 38 (Y): H 9.445 9.445 9.093 0.352 RESID 39 (S): N 118.327 118.327 116.140 2.187 RESID 39 (S): HA 2.098 2.098 4.164 -2.066 RESID 39 (S): C 174.399 174.399 174.408 -0.009 RESID 39 (S): CA 55.375 55.375 54.565 0.810 RESID 39 (S): CB 62.873 62.873 62.688 0.185 RESID 39 (S): H 8.808 8.808 7.745 1.063 RESID 41 (S): HA 4.452 4.452 4.479 -0.027 RESID 41 (S): C 174.963 174.963 175.420 -0.457 RESID 41 (S): CA 57.861 57.861 58.399 -0.538 RESID 41 (S): CB 63.763 63.763 63.053 0.710 RESID 42 (G): N 111.741 111.741 109.612 2.129 RESID 42 (G): C 173.938 173.938 173.547 0.391 RESID 42 (G): CA 45.429 45.429 45.150 0.279 RESID 42 (G): H 8.292 8.292 8.224 0.068 RESID 43 (K): N 122.381 122.381 122.100 0.281 RESID 43 (K): HA 4.091 4.091 4.214 -0.123 RESID 43 (K): C 174.049 174.049 175.515 -1.466 RESID 43 (K): CA 56.509 56.509 55.869 0.640 RESID 43 (K): CB 32.790 32.790 33.014 -0.224 RESID 43 (K): H 7.361 7.361 7.479 -0.118 RESID 44 (K): N 125.831 125.831 128.451 -2.620 RESID 44 (K): HA 4.494 4.494 4.041 0.453 RESID 44 (K): C 175.970 175.970 175.351 0.619 RESID 44 (K): CA 55.709 55.709 55.797 -0.088 RESID 44 (K): CB 35.640 35.640 33.247 2.393 RESID 44 (K): H 8.078 8.078 8.424 -0.346 RESID 45 (F): N 124.636 124.636 123.448 1.188 RESID 45 (F): HA 4.782 4.782 5.063 -0.281 RESID 45 (F): C 176.205 176.205 173.520 2.685 RESID 45 (F): CA 57.953 57.953 56.270 1.683 RESID 45 (F): CB 42.976 42.976 40.765 2.211 RESID 45 (F): H 9.707 9.707 7.531 2.176 RESID 46 (R): N 117.959 117.959 121.385 -3.426 RESID 46 (R): HA 5.400 5.400 4.865 0.535 RESID 46 (R): C 175.059 175.059 175.758 -0.699 RESID 46 (R): CA 55.322 55.322 56.388 -1.066 RESID 46 (R): CB 33.383 33.383 33.359 0.024 RESID 46 (R): H 9.430 9.430 9.228 0.202 RESID 47 (S): N 115.115 115.115 117.133 -2.018 RESID 47 (S): HA 4.069 4.069 4.044 0.025 RESID 47 (S): C 172.762 172.762 174.983 -2.221 RESID 47 (S): CA 56.797 56.797 59.248 -2.451 RESID 47 (S): CB 66.892 66.892 63.615 3.276 RESID 47 (S): H 7.926 7.926 8.369 -0.443 RESID 48 (K): N 122.914 122.914 125.608 -2.694 RESID 48 (K): HA 4.099 4.099 4.135 -0.036 RESID 48 (K): CA 61.570 61.570 61.011 0.558 RESID 48 (K): CB 30.250 30.250 31.068 -0.818 RESID 48 (K): H 8.994 8.994 8.398 0.596 RESID 49 (P): HA 4.384 4.384 4.181 0.203 RESID 49 (P): C 179.505 179.505 178.698 0.807 RESID 49 (P): CA 66.262 66.262 65.913 0.349 RESID 49 (P): CB 31.254 31.254 31.003 0.251 RESID 50 (Q): N 116.141 116.141 117.462 -1.321 RESID 50 (Q): HA 4.159 4.159 4.140 0.019 RESID 50 (Q): C 179.539 179.539 178.150 1.389 RESID 50 (Q): CA 59.213 59.213 58.708 0.505 RESID 50 (Q): CB 29.365 29.365 27.768 1.597 RESID 50 (Q): H 7.333 7.333 8.608 -1.275 RESID 51 (L): N 122.318 122.318 121.606 0.712 RESID 51 (L): HA 3.812 3.812 3.680 0.132 RESID 51 (L): C 177.948 177.948 178.208 -0.260 RESID 51 (L): CA 58.144 58.144 57.695 0.449 RESID 51 (L): CB 43.451 43.451 41.734 1.717 RESID 51 (L): H 7.957 7.957 7.615 0.342 RESID 52 (A): N 120.627 120.627 121.164 -0.537 RESID 52 (A): HA 3.910 3.910 3.890 0.020 RESID 52 (A): C 181.360 181.360 178.976 2.384 RESID 52 (A): CA 54.894 54.894 55.124 -0.230 RESID 52 (A): CB 18.186 18.186 18.245 -0.059 RESID 52 (A): H 9.134 9.134 8.199 0.935 RESID 53 (R): N 118.087 118.087 119.580 -1.493 RESID 53 (R): HA 4.110 4.110 3.924 0.186 RESID 53 (R): C 178.186 178.186 177.953 0.233 RESID 53 (R): CA 59.296 59.296 59.228 0.068 RESID 53 (R): CB 30.555 30.555 30.232 0.323 RESID 53 (R): H 8.095 8.095 7.805 0.290 RESID 54 (Y): N 119.692 119.692 118.431 1.261 RESID 54 (Y): HA 4.377 4.377 4.161 0.216 RESID 54 (Y): C 177.809 177.809 178.069 -0.260 RESID 54 (Y): CA 61.342 61.342 60.882 0.460 RESID 54 (Y): CB 40.399 40.399 38.567 1.832 RESID 54 (Y): H 7.584 7.584 7.783 -0.199 RESID 55 (L): N 117.313 117.313 117.614 -0.301 RESID 55 (L): HA 4.155 4.155 4.046 0.109 RESID 55 (L): C 178.784 178.784 177.449 1.335 RESID 55 (L): CA 55.788 55.788 56.426 -0.638 RESID 55 (L): CB 42.783 42.783 42.418 0.365 RESID 55 (L): H 8.279 8.279 7.636 0.643 RESID 56 (G): N 108.526 108.526 105.506 3.020 RESID 56 (G): C 174.749 174.749 175.339 -0.590 RESID 56 (G): CA 46.751 46.751 45.074 1.677 RESID 56 (G): H 7.911 7.911 8.119 -0.208 RESID 57 (G): N 109.514 109.514 110.105 -0.591 RESID 57 (G): C 175.034 175.034 174.513 0.521 RESID 57 (G): CA 45.648 45.648 45.936 -0.288 RESID 57 (G): H 8.644 8.644 8.774 -0.130 RESID 58 (S): N 114.666 114.666 115.674 -1.008 RESID 58 (S): HA 4.355 4.355 4.489 -0.134 RESID 58 (S): C 173.748 173.748 174.901 -1.153 RESID 58 (S): CA 60.013 60.013 58.847 1.166 RESID 58 (S): CB 64.173 64.173 63.879 0.294 RESID 58 (S): H 8.058 8.058 8.281 -0.223 RESID 59 (M): N 118.467 118.467 118.457 0.010 RESID 59 (M): HA 4.475 4.475 4.626 -0.151 RESID 59 (M): C 172.909 172.909 173.956 -1.047 RESID 59 (M): CA 56.185 56.185 54.744 1.441 RESID 59 (M): CB 35.552 35.552 34.645 0.907 RESID 59 (M): H 7.442 7.442 7.537 -0.095 RESID 60 (D): N 121.779 121.779 122.125 -0.346 RESID 60 (D): HA 4.694 4.694 4.786 -0.092 RESID 60 (D): C 176.867 176.867 175.834 1.033 RESID 60 (D): CA 53.281 53.281 54.085 -0.804 RESID 60 (D): CB 40.980 40.980 40.202 0.778 RESID 60 (D): H 8.401 8.401 8.477 -0.076 RESID 61 (L): N 126.474 126.474 125.868 0.606 RESID 61 (L): HA 4.394 4.394 4.479 -0.085 RESID 61 (L): C 178.536 178.536 178.261 0.275 RESID 61 (L): CA 54.039 54.039 54.667 -0.628 RESID 61 (L): CB 41.613 41.613 41.920 -0.307 RESID 61 (L): H 9.015 9.015 8.065 0.950 RESID 62 (S): N 120.014 120.014 117.221 2.793 RESID 62 (S): HA 4.125 4.125 4.229 -0.103 RESID 62 (S): C 176.669 176.669 175.732 0.937 RESID 62 (S): CA 63.345 63.345 61.173 2.172 RESID 62 (S): CB 62.553 62.553 63.049 -0.496 RESID 62 (S): H 8.871 8.871 7.985 0.886 RESID 63 (T): N 110.495 110.495 112.473 -1.978 RESID 63 (T): HA 4.510 4.510 4.403 0.107 RESID 63 (T): C 173.862 173.862 174.227 -0.365 RESID 63 (T): CA 61.006 61.006 61.567 -0.561 RESID 63 (T): CB 67.976 67.976 69.007 -1.031 RESID 63 (T): H 8.363 8.363 7.758 0.605 RESID 64 (F): N 123.605 123.605 124.356 -0.751 RESID 64 (F): HA 4.616 4.616 4.543 0.073 RESID 64 (F): C 173.716 173.716 174.192 -0.476 RESID 64 (F): CA 58.017 58.017 57.734 0.283 RESID 64 (F): CB 40.944 40.944 40.730 0.214 RESID 64 (F): H 7.472 7.472 8.358 -0.886 RESID 65 (D): N 129.564 129.564 127.472 2.092 RESID 65 (D): HA 4.527 4.527 4.452 0.075 RESID 65 (D): C 173.973 173.973 175.366 -1.393 RESID 65 (D): CA 52.813 52.813 52.443 0.370 RESID 65 (D): CB 41.948 41.948 41.518 0.430 RESID 65 (D): H 8.574 8.574 8.379 0.195 RESID 66 (F): N 128.221 128.221 128.485 -0.264 RESID 66 (F): HA 3.657 3.657 4.498 -0.841 RESID 66 (F): C 177.535 177.535 176.882 0.653 RESID 66 (F): CA 61.746 61.746 60.616 1.130 RESID 66 (F): CB 41.242 41.242 39.993 1.249 RESID 66 (F): H 8.886 8.886 8.426 0.460 RESID 67 (R): N 116.246 116.246 115.839 0.407 RESID 67 (R): HA 4.761 4.761 3.991 0.770 RESID 67 (R): C 178.024 178.024 177.222 0.802 RESID 67 (R): CA 59.661 59.661 58.697 0.964 RESID 67 (R): CB 29.729 29.729 29.771 -0.042 RESID 67 (R): H 8.804 8.804 8.154 0.650 RESID 68 (T): N 105.409 105.409 106.329 -0.920 RESID 68 (T): HA 4.199 4.199 4.322 -0.123 RESID 68 (T): C 176.417 176.417 174.928 1.489 RESID 68 (T): CA 62.233 62.233 61.933 0.300 RESID 68 (T): CB 71.221 71.221 70.614 0.607 RESID 68 (T): H 7.407 7.407 8.291 -0.884 RESID 69 (G): N 113.199 113.199 110.887 2.312 RESID 69 (G): CA 47.214 47.214 45.888 1.327 RESID 69 (G): H 8.344 8.344 7.904 0.440 RESID 70 (K): N 116.533 116.533 117.701 -1.168 RESID 70 (K): HA 4.398 4.398 4.783 -0.385 RESID 70 (K): C 175.022 175.022 175.077 -0.055 RESID 70 (K): CA 54.613 54.613 53.846 0.767 RESID 70 (K): CB 35.075 35.075 36.386 -1.311 RESID 70 (K): H 6.887 6.887 6.928 -0.041 RESID 71 (M): N 119.590 119.590 122.913 -3.323 RESID 71 (M): HA 4.770 4.770 4.595 0.175 RESID 71 (M): C 175.810 175.810 174.888 0.922 RESID 71 (M): CA 54.296 54.296 56.182 -1.886 RESID 71 (M): CB 32.118 32.118 33.162 -1.044 RESID 71 (M): H 8.423 8.423 8.782 -0.359 N HA C CA CB H RESID 3 (M): -1.660 0.015 0.432 0.441 -0.649 0.839 RESID 4 (E): -0.426 0.145 -0.234 0.430 0.391 -0.155 RESID 5 (R): 0.966 0.495 -1.445 -0.604 0.339 -0.150 RESID 6 (K): 2.132 0.263 -1.368 0.171 3.488 0.362 RESID 7 (R): -1.950 0.489 -0.760 -1.464 1.517 -0.088 RESID 8 (W): 4.453 0.194 0.956 -0.277 -0.452 0.572 RESID 9 (E): -0.072 -0.145 0.364 1.183 -0.513 0.017 RESID 10 (C): -2.231 0.187 -0.754 0.786 0.425 -0.808 RESID 11 (P): ----- 0.362 -0.949 -0.022 0.162 ----- RESID 12 (A): 0.532 0.157 -0.577 0.536 1.379 -0.519 RESID 13 (L): -3.108 -0.058 -1.329 0.021 -0.998 -0.072 RESID 14 (P): ----- 0.111 -1.304 0.207 -0.227 ----- RESID 15 (Q): -2.269 0.057 0.327 0.473 0.386 -0.190 RESID 16 (G): 1.838 ----- 0.478 0.672 ----- 0.064 RESID 17 (W): -0.893 -0.282 1.138 2.321 -0.076 -0.191 RESID 18 (E): 1.853 0.293 -0.681 -0.566 0.436 0.453 RESID 19 (R): 2.541 -0.444 -0.421 0.525 0.264 0.675 RESID 20 (E): 8.494 0.530 -0.596 -0.800 1.931 0.870 RESID 21 (E): -2.662 0.373 0.743 -0.933 0.961 0.234 RESID 22 (V): -4.794 0.274 -4.097 -0.113 2.502 0.130 RESID 23 (P): ----- 0.323 0.255 -0.676 0.243 ----- RESID 24 (R): 0.058 -0.040 0.933 0.891 -0.716 0.150 RESID 25 (R): 4.807 -0.212 0.227 1.843 0.621 0.287 RESID 26 (S): -1.751 0.161 -1.457 -0.194 0.731 0.106 RESID 27 (G): -0.751 ----- -1.232 -1.474 ----- -0.228 RESID 28 (L): 1.164 -0.034 1.327 -0.250 0.900 0.517 RESID 29 (S): 2.146 0.665 -0.683 -0.476 0.837 0.441 RESID 30 (A): 1.212 -0.500 -0.238 0.621 -0.627 0.152 RESID 31 (G): -2.766 ----- 0.329 -0.664 ----- -0.213 RESID 32 (H): -1.526 0.046 0.127 -0.769 -0.606 0.468 RESID 33 (R): -0.416 -0.065 0.159 0.624 -0.547 0.140 RESID 34 (D): -1.002 0.157 -0.894 0.638 1.099 -0.253 RESID 35 (V): -2.255 -0.037 -0.978 0.632 1.569 -0.113 RESID 36 (F): -3.146 0.888 0.490 -1.963 1.181 0.294 RESID 37 (Y): -1.839 0.459 0.542 0.782 1.660 0.297 RESID 38 (Y): 0.412 1.167 0.479 0.375 0.267 0.352 RESID 39 (S): 2.187 -2.066 -0.009 0.810 0.185 1.063 RESID 41 (S): ----- -0.027 -0.457 -0.538 0.710 ----- RESID 42 (G): 2.129 ----- 0.391 0.279 ----- 0.068 RESID 43 (K): 0.281 -0.123 -1.466 0.640 -0.224 -0.118 RESID 44 (K): -2.620 0.453 0.619 -0.088 2.393 -0.346 RESID 45 (F): 1.188 -0.281 2.685 1.683 2.211 2.176 RESID 46 (R): -3.426 0.535 -0.699 -1.066 0.024 0.202 RESID 47 (S): -2.018 0.025 -2.221 -2.451 3.276 -0.443 RESID 48 (K): -2.694 -0.036 ----- 0.558 -0.818 0.596 RESID 49 (P): ----- 0.203 0.807 0.349 0.251 ----- RESID 50 (Q): -1.321 0.019 1.389 0.505 1.597 -1.275 RESID 51 (L): 0.712 0.132 -0.260 0.449 1.717 0.342 RESID 52 (A): -0.537 0.020 2.384 -0.230 -0.059 0.935 RESID 53 (R): -1.493 0.186 0.233 0.068 0.323 0.290 RESID 54 (Y): 1.261 0.216 -0.260 0.460 1.832 -0.199 RESID 55 (L): -0.301 0.109 1.335 -0.638 0.365 0.643 RESID 56 (G): 3.020 ----- -0.590 1.677 ----- -0.208 RESID 57 (G): -0.591 ----- 0.521 -0.288 ----- -0.130 RESID 58 (S): -1.008 -0.134 -1.153 1.166 0.294 -0.223 RESID 59 (M): 0.010 -0.151 -1.047 1.441 0.907 -0.095 RESID 60 (D): -0.346 -0.092 1.033 -0.804 0.778 -0.076 RESID 61 (L): 0.606 -0.085 0.275 -0.628 -0.307 0.950 RESID 62 (S): 2.793 -0.103 0.937 2.172 -0.496 0.886 RESID 63 (T): -1.978 0.107 -0.365 -0.561 -1.031 0.605 RESID 64 (F): -0.751 0.073 -0.476 0.283 0.214 -0.886 RESID 65 (D): 2.092 0.075 -1.393 0.370 0.430 0.195 RESID 66 (F): -0.264 -0.841 0.653 1.130 1.249 0.460 RESID 67 (R): 0.407 0.770 0.802 0.964 -0.042 0.650 RESID 68 (T): -0.920 -0.123 1.489 0.300 0.607 -0.884 RESID 69 (G): 2.312 ----- ----- 1.327 ----- 0.440 RESID 70 (K): -1.168 -0.385 -0.055 0.767 -1.311 -0.041 RESID 71 (M): -3.323 0.175 0.922 -1.886 -1.044 -0.359 DATA CS_STAT_INFO N RMS: 2.274 ppm Count: 63 Average Difference: 0.138 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 75 Average Difference: -0.116 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 67 Average Difference: 0.073 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 69 Average Difference: -0.168 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 62 Average Difference: -0.514 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 63 Average Difference: -0.153 +/- 0.539 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.428 0.072 RESID 2 (S): C 174.803 174.803 175.253 -0.450 RESID 2 (S): CA 58.624 58.624 57.761 0.863 RESID 2 (S): CB 63.986 63.986 63.982 0.004 RESID 3 (M): N 122.348 122.348 121.941 0.407 RESID 3 (M): HA 4.546 4.546 4.415 0.131 RESID 3 (M): C 175.969 175.969 175.535 0.434 RESID 3 (M): CA 55.560 55.560 55.325 0.235 RESID 3 (M): CB 32.667 32.667 30.776 1.891 RESID 3 (M): H 8.636 8.636 8.492 0.144 RESID 4 (E): N 121.792 121.792 120.325 1.467 RESID 4 (E): HA 4.303 4.303 4.384 -0.081 RESID 4 (E): C 175.884 175.884 175.620 0.264 RESID 4 (E): CA 56.531 56.531 55.688 0.843 RESID 4 (E): CB 30.594 30.594 30.782 -0.188 RESID 4 (E): H 8.337 8.337 7.855 0.482 RESID 5 (R): N 122.592 122.592 120.710 1.882 RESID 5 (R): HA 4.529 4.529 4.037 0.492 RESID 5 (R): C 175.556 175.556 174.639 0.917 RESID 5 (R): CA 56.007 56.007 57.008 -1.001 RESID 5 (R): CB 31.177 31.177 29.872 1.305 RESID 5 (R): H 8.319 8.319 8.504 -0.185 RESID 6 (K): N 123.750 123.750 126.397 -2.647 RESID 6 (K): HA 4.405 4.405 4.302 0.103 RESID 6 (K): C 174.335 174.335 174.791 -0.456 RESID 6 (K): CA 55.587 55.587 54.791 0.796 RESID 6 (K): CB 34.698 34.698 33.481 1.217 RESID 6 (K): H 8.372 8.372 7.816 0.556 RESID 7 (R): N 121.789 121.789 126.097 -4.308 RESID 7 (R): HA 5.025 5.025 4.398 0.627 RESID 7 (R): C 174.998 174.998 175.142 -0.144 RESID 7 (R): CA 54.877 54.877 55.440 -0.563 RESID 7 (R): CB 33.085 33.085 31.253 1.832 RESID 7 (R): H 7.894 7.894 8.319 -0.425 RESID 8 (W): N 122.774 122.774 126.617 -3.843 RESID 8 (W): HA 4.971 4.971 4.956 0.015 RESID 8 (W): C 175.679 175.679 175.677 0.002 RESID 8 (W): CA 56.342 56.342 55.554 0.788 RESID 8 (W): CB 33.044 33.044 31.763 1.281 RESID 8 (W): H 9.002 9.002 9.008 -0.006 RESID 9 (E): N 121.587 121.587 120.534 1.053 RESID 9 (E): HA 4.474 4.474 4.376 0.098 RESID 9 (E): C 176.133 176.133 175.753 0.380 RESID 9 (E): CA 57.487 57.487 57.066 0.421 RESID 9 (E): CB 30.254 30.254 31.184 -0.930 RESID 9 (E): H 8.879 8.879 8.802 0.077 RESID 10 (C): N 122.770 122.770 124.911 -2.141 RESID 10 (C): HA 5.225 5.225 4.925 0.300 RESID 10 (C): C 173.480 173.480 173.647 -0.167 RESID 10 (C): CA 56.051 56.051 56.377 -0.326 RESID 10 (C): CB 28.275 28.275 27.902 0.373 RESID 10 (C): H 8.351 8.351 8.307 0.044 RESID 11 (P): HA 4.644 4.644 4.446 0.198 RESID 11 (P): C 176.160 176.160 176.896 -0.736 RESID 11 (P): CA 64.764 64.764 63.930 0.834 RESID 11 (P): CB 32.205 32.205 32.227 -0.022 RESID 12 (A): N 118.459 118.459 121.628 -3.169 RESID 12 (A): HA 4.264 4.264 4.282 -0.018 RESID 12 (A): C 176.998 176.998 176.985 0.013 RESID 12 (A): CA 53.174 53.174 52.656 0.518 RESID 12 (A): CB 20.196 20.196 19.070 1.126 RESID 12 (A): H 7.635 7.635 8.241 -0.606 RESID 13 (L): N 117.171 117.171 118.830 -1.659 RESID 13 (L): HA 4.315 4.315 4.180 0.135 RESID 13 (L): C 173.277 173.277 175.004 -1.727 RESID 13 (L): CA 52.157 52.157 52.161 -0.004 RESID 13 (L): CB 40.980 40.980 41.119 -0.139 RESID 13 (L): H 7.449 7.449 7.730 -0.281 RESID 14 (P): HA 4.434 4.434 4.280 0.154 RESID 14 (P): C 174.999 174.999 176.533 -1.534 RESID 14 (P): CA 62.698 62.698 63.096 -0.398 RESID 14 (P): CB 31.811 31.811 32.231 -0.420 RESID 15 (Q): N 120.091 120.091 123.362 -3.271 RESID 15 (Q): HA 4.149 4.149 4.123 0.026 RESID 15 (Q): C 177.099 177.099 176.903 0.196 RESID 15 (Q): CA 58.333 58.333 58.541 -0.208 RESID 15 (Q): CB 28.856 28.856 28.192 0.665 RESID 15 (Q): H 8.368 8.368 8.649 -0.281 RESID 16 (G): N 113.023 113.023 109.990 3.033 RESID 16 (G): C 174.735 174.735 174.155 0.580 RESID 16 (G): CA 45.293 45.293 44.566 0.727 RESID 16 (G): H 8.828 8.828 8.737 0.091 RESID 17 (W): N 121.152 121.152 122.339 -1.187 RESID 17 (W): HA 4.817 4.817 5.214 -0.397 RESID 17 (W): C 177.275 177.275 175.441 1.834 RESID 17 (W): CA 59.153 59.153 57.027 2.126 RESID 17 (W): CB 30.290 30.290 30.748 -0.458 RESID 17 (W): H 8.006 8.006 8.165 -0.159 RESID 18 (E): N 120.147 120.147 118.014 2.133 RESID 18 (E): HA 5.255 5.255 5.021 0.234 RESID 18 (E): C 174.373 174.373 174.654 -0.281 RESID 18 (E): CA 55.091 55.091 55.757 -0.666 RESID 18 (E): CB 35.375 35.375 35.275 0.100 RESID 18 (E): H 8.934 8.934 8.989 -0.055 RESID 19 (R): N 122.215 122.215 119.672 2.543 RESID 19 (R): HA 5.006 5.006 4.911 0.095 RESID 19 (R): C 174.040 174.040 173.625 0.415 RESID 19 (R): CA 54.366 54.366 54.464 -0.098 RESID 19 (R): CB 34.890 34.890 34.414 0.476 RESID 19 (R): H 9.300 9.300 8.691 0.609 RESID 20 (E): N 127.885 127.885 121.129 6.756 RESID 20 (E): HA 5.285 5.285 5.153 0.132 RESID 20 (E): C 173.582 173.582 174.443 -0.861 RESID 20 (E): CA 54.454 54.454 54.505 -0.051 RESID 20 (E): CB 36.572 36.572 34.115 2.457 RESID 20 (E): H 9.460 9.460 8.388 1.072 RESID 21 (E): N 123.590 123.590 122.197 1.393 RESID 21 (E): HA 5.318 5.318 4.513 0.805 RESID 21 (E): C 176.091 176.091 174.971 1.120 RESID 21 (E): CA 54.458 54.458 55.452 -0.994 RESID 21 (E): CB 32.852 32.852 32.493 0.359 RESID 21 (E): H 8.580 8.580 7.939 0.641 RESID 22 (V): N 123.718 123.718 122.356 1.362 RESID 22 (V): HA 4.768 4.768 4.450 0.318 RESID 22 (V): C 169.573 169.573 173.275 -3.702 RESID 22 (V): CA 58.989 58.989 58.244 0.745 RESID 22 (V): CB 35.259 35.259 34.454 0.805 RESID 22 (V): H 9.177 9.177 8.239 0.938 RESID 23 (P): HA 4.755 4.755 4.519 0.236 RESID 23 (P): C 176.679 176.679 176.272 0.407 RESID 23 (P): CA 62.464 62.464 62.101 0.363 RESID 23 (P): CB 32.098 32.098 32.137 -0.039 RESID 24 (R): N 123.629 123.629 123.895 -0.266 RESID 24 (R): HA 4.488 4.488 4.192 0.296 RESID 24 (R): C 177.926 177.926 177.060 0.866 RESID 24 (R): CA 56.430 56.430 57.392 -0.962 RESID 24 (R): CB 30.988 30.988 30.985 0.003 RESID 24 (R): H 8.726 8.726 8.214 0.512 RESID 25 (R): N 124.327 124.327 123.681 0.646 RESID 25 (R): HA 4.343 4.343 4.488 -0.145 RESID 25 (R): C 176.213 176.213 176.161 0.052 RESID 25 (R): CA 57.470 57.470 56.216 1.254 RESID 25 (R): CB 31.208 31.208 31.269 -0.061 RESID 25 (R): H 9.070 9.070 8.602 0.468 RESID 26 (S): N 114.348 114.348 116.153 -1.805 RESID 26 (S): HA 4.652 4.652 4.617 0.035 RESID 26 (S): C 173.704 173.704 173.799 -0.095 RESID 26 (S): CA 57.727 57.727 57.994 -0.267 RESID 26 (S): CB 65.099 65.099 62.904 2.195 RESID 26 (S): H 8.071 8.071 8.085 -0.014 RESID 27 (G): N 108.224 108.224 111.763 -3.539 RESID 27 (G): C 175.321 175.321 174.544 0.777 RESID 27 (G): CA 45.163 45.163 45.049 0.114 RESID 27 (G): H 8.433 8.433 8.052 0.381 RESID 28 (L): N 122.251 122.251 120.813 1.438 RESID 28 (L): HA 4.249 4.249 4.101 0.148 RESID 28 (L): C 178.691 178.691 177.197 1.494 RESID 28 (L): CA 56.793 56.793 56.596 0.197 RESID 28 (L): CB 42.183 42.183 42.403 -0.220 RESID 28 (L): H 8.752 8.752 8.656 0.096 RESID 29 (S): N 113.375 113.375 112.932 0.443 RESID 29 (S): HA 4.440 4.440 4.472 -0.032 RESID 29 (S): C 173.707 173.707 174.033 -0.326 RESID 29 (S): CA 57.782 57.782 58.240 -0.458 RESID 29 (S): CB 63.353 63.353 62.715 0.638 RESID 29 (S): H 8.397 8.397 8.032 0.365 RESID 30 (A): N 124.539 124.539 123.370 1.169 RESID 30 (A): HA 3.912 3.912 3.984 -0.072 RESID 30 (A): C 178.198 178.198 178.404 -0.206 RESID 30 (A): CA 53.576 53.576 53.763 -0.187 RESID 30 (A): CB 18.422 18.422 19.049 -0.627 RESID 30 (A): H 7.623 7.623 7.240 0.383 RESID 31 (G): N 109.642 109.642 110.770 -1.128 RESID 31 (G): C 174.534 174.534 174.586 -0.052 RESID 31 (G): CA 45.242 45.242 45.310 -0.068 RESID 31 (G): H 8.713 8.713 8.875 -0.162 RESID 32 (H): N 119.677 119.677 120.801 -1.124 RESID 32 (H): HA 4.564 4.564 4.843 -0.280 RESID 32 (H): C 174.544 174.544 174.147 0.397 RESID 32 (H): CA 56.416 56.416 55.433 0.983 RESID 32 (H): CB 29.586 29.586 31.030 -1.444 RESID 32 (H): H 8.304 8.304 7.789 0.515 RESID 33 (R): N 124.677 124.677 120.593 4.084 RESID 33 (R): HA 4.605 4.605 4.542 0.063 RESID 33 (R): C 174.869 174.869 175.066 -0.197 RESID 33 (R): CA 55.762 55.762 55.251 0.511 RESID 33 (R): CB 31.200 31.200 32.200 -1.000 RESID 33 (R): H 8.731 8.731 8.479 0.252 RESID 34 (D): N 124.378 124.378 124.313 0.065 RESID 34 (D): HA 4.876 4.876 4.826 0.050 RESID 34 (D): C 174.057 174.057 174.536 -0.479 RESID 34 (D): CA 54.045 54.045 53.148 0.897 RESID 34 (D): CB 43.852 43.852 43.120 0.732 RESID 34 (D): H 8.387 8.387 8.304 0.083 RESID 35 (V): N 121.095 121.095 119.874 1.221 RESID 35 (V): HA 4.750 4.750 3.997 0.753 RESID 35 (V): C 173.600 173.600 174.264 -0.664 RESID 35 (V): CA 61.357 61.357 60.954 0.403 RESID 35 (V): CB 34.078 34.078 32.863 1.215 RESID 35 (V): H 8.023 8.023 8.245 -0.222 RESID 36 (F): N 122.163 122.163 123.388 -1.225 RESID 36 (F): HA 5.598 5.598 4.728 0.870 RESID 36 (F): C 174.164 174.164 173.768 0.396 RESID 36 (F): CA 54.708 54.708 55.909 -1.201 RESID 36 (F): CB 43.978 43.978 41.889 2.090 RESID 36 (F): H 8.710 8.710 7.957 0.753 RESID 37 (Y): N 116.406 116.406 118.297 -1.891 RESID 37 (Y): HA 5.687 5.687 4.747 0.940 RESID 37 (Y): C 174.694 174.694 173.837 0.857 RESID 37 (Y): CA 56.864 56.864 56.195 0.669 RESID 37 (Y): CB 43.477 43.477 41.391 2.087 RESID 37 (Y): H 8.552 8.552 7.986 0.566 RESID 38 (Y): N 118.594 118.594 118.944 -0.350 RESID 38 (Y): HA 5.744 5.744 5.396 0.348 RESID 38 (Y): C 175.481 175.481 175.436 0.045 RESID 38 (Y): CA 55.950 55.950 55.927 0.023 RESID 38 (Y): CB 42.287 42.287 41.959 0.328 RESID 38 (Y): H 9.445 9.445 9.047 0.398 RESID 39 (S): N 118.327 118.327 117.205 1.122 RESID 39 (S): HA 2.098 2.098 4.120 -2.022 RESID 39 (S): C 174.399 174.399 174.457 -0.058 RESID 39 (S): CA 55.375 55.375 54.642 0.733 RESID 39 (S): CB 62.873 62.873 62.815 0.058 RESID 39 (S): H 8.808 8.808 8.229 0.579 RESID 41 (S): HA 4.452 4.452 4.376 0.076 RESID 41 (S): C 174.963 174.963 175.575 -0.612 RESID 41 (S): CA 57.861 57.861 58.163 -0.302 RESID 41 (S): CB 63.763 63.763 63.585 0.178 RESID 42 (G): N 111.741 111.741 110.157 1.584 RESID 42 (G): C 173.938 173.938 173.896 0.042 RESID 42 (G): CA 45.429 45.429 45.325 0.104 RESID 42 (G): H 8.292 8.292 7.911 0.381 RESID 43 (K): N 122.381 122.381 121.520 0.861 RESID 43 (K): HA 4.091 4.091 4.183 -0.092 RESID 43 (K): C 174.049 174.049 175.952 -1.903 RESID 43 (K): CA 56.509 56.509 56.669 -0.160 RESID 43 (K): CB 32.790 32.790 32.879 -0.089 RESID 43 (K): H 7.361 7.361 7.477 -0.116 RESID 44 (K): N 125.831 125.831 128.289 -2.458 RESID 44 (K): HA 4.494 4.494 4.705 -0.211 RESID 44 (K): C 175.970 175.970 175.835 0.135 RESID 44 (K): CA 55.709 55.709 55.785 -0.076 RESID 44 (K): CB 35.640 35.640 33.393 2.247 RESID 44 (K): H 8.078 8.078 8.470 -0.392 RESID 45 (F): N 124.636 124.636 122.138 2.498 RESID 45 (F): HA 4.782 4.782 4.951 -0.169 RESID 45 (F): C 176.205 176.205 173.975 2.230 RESID 45 (F): CA 57.953 57.953 56.084 1.869 RESID 45 (F): CB 42.976 42.976 41.726 1.250 RESID 45 (F): H 9.707 9.707 7.847 1.860 RESID 46 (R): N 117.959 117.959 120.353 -2.394 RESID 46 (R): HA 5.400 5.400 4.843 0.557 RESID 46 (R): C 175.059 175.059 174.847 0.212 RESID 46 (R): CA 55.322 55.322 55.922 -0.600 RESID 46 (R): CB 33.383 33.383 30.471 2.912 RESID 46 (R): H 9.430 9.430 8.905 0.525 RESID 47 (S): N 115.115 115.115 115.561 -0.446 RESID 47 (S): HA 4.069 4.069 4.488 -0.419 RESID 47 (S): C 172.762 172.762 173.980 -1.218 RESID 47 (S): CA 56.797 56.797 56.835 -0.038 RESID 47 (S): CB 66.892 66.892 66.211 0.681 RESID 47 (S): H 7.926 7.926 7.996 -0.070 RESID 48 (K): N 122.914 122.914 124.015 -1.101 RESID 48 (K): HA 4.099 4.099 4.034 0.065 RESID 48 (K): CA 61.570 61.570 59.476 2.094 RESID 48 (K): CB 30.250 30.250 30.121 0.129 RESID 48 (K): H 8.994 8.994 8.561 0.433 RESID 49 (P): HA 4.384 4.384 4.160 0.224 RESID 49 (P): C 179.505 179.505 178.946 0.559 RESID 49 (P): CA 66.262 66.262 66.210 0.052 RESID 49 (P): CB 31.254 31.254 31.395 -0.141 RESID 50 (Q): N 116.141 116.141 117.742 -1.601 RESID 50 (Q): HA 4.159 4.159 4.077 0.082 RESID 50 (Q): C 179.539 179.539 178.438 1.101 RESID 50 (Q): CA 59.213 59.213 58.962 0.251 RESID 50 (Q): CB 29.365 29.365 28.689 0.676 RESID 50 (Q): H 7.333 7.333 7.957 -0.624 RESID 51 (L): N 122.318 122.318 121.146 1.172 RESID 51 (L): HA 3.812 3.812 3.993 -0.181 RESID 51 (L): C 177.948 177.948 178.323 -0.375 RESID 51 (L): CA 58.144 58.144 57.828 0.316 RESID 51 (L): CB 43.451 43.451 41.541 1.910 RESID 51 (L): H 7.957 7.957 7.616 0.341 RESID 52 (A): N 120.627 120.627 121.735 -1.108 RESID 52 (A): HA 3.910 3.910 3.929 -0.019 RESID 52 (A): C 181.360 181.360 179.330 2.030 RESID 52 (A): CA 54.894 54.894 55.192 -0.298 RESID 52 (A): CB 18.186 18.186 18.537 -0.351 RESID 52 (A): H 9.134 9.134 8.487 0.647 RESID 53 (R): N 118.087 118.087 119.068 -0.981 RESID 53 (R): HA 4.110 4.110 3.944 0.166 RESID 53 (R): C 178.186 178.186 178.384 -0.198 RESID 53 (R): CA 59.296 59.296 59.304 -0.008 RESID 53 (R): CB 30.555 30.555 30.270 0.285 RESID 53 (R): H 8.095 8.095 8.108 -0.013 RESID 54 (Y): N 119.692 119.692 119.385 0.307 RESID 54 (Y): HA 4.377 4.377 4.224 0.153 RESID 54 (Y): C 177.809 177.809 178.190 -0.381 RESID 54 (Y): CA 61.342 61.342 61.467 -0.125 RESID 54 (Y): CB 40.399 40.399 38.898 1.501 RESID 54 (Y): H 7.584 7.584 8.062 -0.478 RESID 55 (L): N 117.313 117.313 116.879 0.434 RESID 55 (L): HA 4.155 4.155 4.443 -0.288 RESID 55 (L): C 178.784 178.784 178.444 0.340 RESID 55 (L): CA 55.788 55.788 54.747 1.041 RESID 55 (L): CB 42.783 42.783 41.256 1.527 RESID 55 (L): H 8.279 8.279 8.352 -0.073 RESID 56 (G): N 108.526 108.526 109.017 -0.491 RESID 56 (G): C 174.749 174.749 175.107 -0.358 RESID 56 (G): CA 46.751 46.751 46.906 -0.155 RESID 56 (G): H 7.911 7.911 8.192 -0.281 RESID 57 (G): N 109.514 109.514 107.258 2.256 RESID 57 (G): C 175.034 175.034 174.804 0.230 RESID 57 (G): CA 45.648 45.648 45.078 0.570 RESID 57 (G): H 8.644 8.644 8.125 0.519 RESID 58 (S): N 114.666 114.666 114.978 -0.312 RESID 58 (S): HA 4.355 4.355 4.590 -0.235 RESID 58 (S): C 173.748 173.748 174.177 -0.429 RESID 58 (S): CA 60.013 60.013 58.348 1.665 RESID 58 (S): CB 64.173 64.173 65.452 -1.279 RESID 58 (S): H 8.058 8.058 7.688 0.370 RESID 59 (M): N 118.467 118.467 118.922 -0.455 RESID 59 (M): HA 4.475 4.475 4.561 -0.086 RESID 59 (M): C 172.909 172.909 172.956 -0.047 RESID 59 (M): CA 56.185 56.185 55.411 0.774 RESID 59 (M): CB 35.552 35.552 36.093 -0.541 RESID 59 (M): H 7.442 7.442 8.278 -0.836 RESID 60 (D): N 121.779 121.779 122.434 -0.655 RESID 60 (D): HA 4.694 4.694 4.867 -0.173 RESID 60 (D): C 176.867 176.867 175.528 1.339 RESID 60 (D): CA 53.281 53.281 53.730 -0.449 RESID 60 (D): CB 40.980 40.980 41.075 -0.095 RESID 60 (D): H 8.401 8.401 8.438 -0.036 RESID 61 (L): N 126.474 126.474 124.005 2.469 RESID 61 (L): HA 4.394 4.394 4.623 -0.229 RESID 61 (L): C 178.536 178.536 178.210 0.326 RESID 61 (L): CA 54.039 54.039 54.879 -0.840 RESID 61 (L): CB 41.613 41.613 41.846 -0.233 RESID 61 (L): H 9.015 9.015 8.539 0.476 RESID 62 (S): N 120.014 120.014 116.898 3.116 RESID 62 (S): HA 4.125 4.125 4.338 -0.213 RESID 62 (S): C 176.669 176.669 175.520 1.149 RESID 62 (S): CA 63.345 63.345 61.108 2.236 RESID 62 (S): CB 62.553 62.553 62.724 -0.171 RESID 62 (S): H 8.871 8.871 8.207 0.664 RESID 63 (T): N 110.495 110.495 111.856 -1.361 RESID 63 (T): HA 4.510 4.510 4.387 0.123 RESID 63 (T): C 173.862 173.862 173.571 0.291 RESID 63 (T): CA 61.006 61.006 62.302 -1.296 RESID 63 (T): CB 67.976 67.976 69.075 -1.099 RESID 63 (T): H 8.363 8.363 8.071 0.292 RESID 64 (F): N 123.605 123.605 123.994 -0.389 RESID 64 (F): HA 4.616 4.616 4.734 -0.118 RESID 64 (F): C 173.716 173.716 173.671 0.045 RESID 64 (F): CA 58.017 58.017 56.495 1.522 RESID 64 (F): CB 40.944 40.944 40.770 0.174 RESID 64 (F): H 7.472 7.472 8.033 -0.561 RESID 65 (D): N 129.564 129.564 129.528 0.036 RESID 65 (D): HA 4.527 4.527 4.440 0.087 RESID 65 (D): C 173.973 173.973 175.016 -1.043 RESID 65 (D): CA 52.813 52.813 53.921 -1.108 RESID 65 (D): CB 41.948 41.948 40.803 1.145 RESID 65 (D): H 8.574 8.574 8.773 -0.199 RESID 66 (F): N 128.221 128.221 125.266 2.955 RESID 66 (F): HA 3.657 3.657 4.015 -0.358 RESID 66 (F): C 177.535 177.535 176.132 1.403 RESID 66 (F): CA 61.746 61.746 60.827 0.919 RESID 66 (F): CB 41.242 41.242 39.725 1.517 RESID 66 (F): H 8.886 8.886 8.111 0.775 RESID 67 (R): N 116.246 116.246 118.405 -2.159 RESID 67 (R): HA 4.761 4.761 4.101 0.660 RESID 67 (R): C 178.024 178.024 177.867 0.157 RESID 67 (R): CA 59.661 59.661 58.512 1.149 RESID 67 (R): CB 29.729 29.729 29.536 0.193 RESID 67 (R): H 8.804 8.804 8.428 0.376 RESID 68 (T): N 105.409 105.409 105.715 -0.306 RESID 68 (T): HA 4.199 4.199 4.307 -0.108 RESID 68 (T): C 176.417 176.417 174.769 1.648 RESID 68 (T): CA 62.233 62.233 61.868 0.365 RESID 68 (T): CB 71.221 71.221 69.446 1.775 RESID 68 (T): H 7.407 7.407 7.964 -0.557 RESID 69 (G): N 113.199 113.199 111.611 1.588 RESID 69 (G): CA 47.214 47.214 45.799 1.415 RESID 69 (G): H 8.344 8.344 7.927 0.417 RESID 70 (K): N 116.533 116.533 117.404 -0.871 RESID 70 (K): HA 4.398 4.398 4.755 -0.357 RESID 70 (K): C 175.022 175.022 174.957 0.065 RESID 70 (K): CA 54.613 54.613 53.658 0.954 RESID 70 (K): CB 35.075 35.075 36.097 -1.022 RESID 70 (K): H 6.887 6.887 7.296 -0.409 RESID 71 (M): N 119.590 119.590 121.463 -1.873 RESID 71 (M): HA 4.770 4.770 4.806 -0.036 RESID 71 (M): C 175.810 175.810 176.407 -0.597 RESID 71 (M): CA 54.296 54.296 55.126 -0.830 RESID 71 (M): CB 32.118 32.118 32.606 -0.488 RESID 71 (M): H 8.423 8.423 8.704 -0.281 N HA C CA CB H RESID 3 (M): 0.407 0.131 0.434 0.235 1.891 0.144 RESID 4 (E): 1.467 -0.081 0.264 0.843 -0.188 0.482 RESID 5 (R): 1.882 0.492 0.917 -1.001 1.305 -0.185 RESID 6 (K): -2.647 0.103 -0.456 0.796 1.217 0.556 RESID 7 (R): -4.308 0.627 -0.144 -0.563 1.832 -0.425 RESID 8 (W): -3.843 0.015 0.002 0.788 1.281 -0.006 RESID 9 (E): 1.053 0.098 0.380 0.421 -0.930 0.077 RESID 10 (C): -2.141 0.300 -0.167 -0.326 0.373 0.044 RESID 11 (P): ----- 0.198 -0.736 0.834 -0.022 ----- RESID 12 (A): -3.169 -0.018 0.013 0.518 1.126 -0.606 RESID 13 (L): -1.659 0.135 -1.727 -0.004 -0.139 -0.281 RESID 14 (P): ----- 0.154 -1.534 -0.398 -0.420 ----- RESID 15 (Q): -3.271 0.026 0.196 -0.208 0.665 -0.281 RESID 16 (G): 3.033 ----- 0.580 0.727 ----- 0.091 RESID 17 (W): -1.187 -0.397 1.834 2.126 -0.458 -0.159 RESID 18 (E): 2.133 0.234 -0.281 -0.666 0.100 -0.055 RESID 19 (R): 2.543 0.095 0.415 -0.098 0.476 0.609 RESID 20 (E): 6.756 0.132 -0.861 -0.051 2.457 1.072 RESID 21 (E): 1.393 0.805 1.120 -0.994 0.359 0.641 RESID 22 (V): 1.362 0.318 -3.702 0.745 0.805 0.938 RESID 23 (P): ----- 0.236 0.407 0.363 -0.039 ----- RESID 24 (R): -0.266 0.296 0.866 -0.962 0.003 0.512 RESID 25 (R): 0.646 -0.145 0.052 1.254 -0.061 0.468 RESID 26 (S): -1.805 0.035 -0.095 -0.267 2.195 -0.014 RESID 27 (G): -3.539 ----- 0.777 0.114 ----- 0.381 RESID 28 (L): 1.438 0.148 1.494 0.197 -0.220 0.096 RESID 29 (S): 0.443 -0.032 -0.326 -0.458 0.638 0.365 RESID 30 (A): 1.169 -0.072 -0.206 -0.187 -0.627 0.383 RESID 31 (G): -1.128 ----- -0.052 -0.068 ----- -0.162 RESID 32 (H): -1.124 -0.280 0.397 0.983 -1.444 0.515 RESID 33 (R): 4.084 0.063 -0.197 0.511 -1.000 0.252 RESID 34 (D): 0.065 0.050 -0.479 0.897 0.732 0.083 RESID 35 (V): 1.221 0.753 -0.664 0.403 1.215 -0.222 RESID 36 (F): -1.225 0.870 0.396 -1.201 2.090 0.753 RESID 37 (Y): -1.891 0.940 0.857 0.669 2.087 0.566 RESID 38 (Y): -0.350 0.348 0.045 0.023 0.328 0.398 RESID 39 (S): 1.122 -2.022 -0.058 0.733 0.058 0.579 RESID 41 (S): ----- 0.076 -0.612 -0.302 0.178 ----- RESID 42 (G): 1.584 ----- 0.042 0.104 ----- 0.381 RESID 43 (K): 0.861 -0.092 -1.903 -0.160 -0.089 -0.116 RESID 44 (K): -2.458 -0.211 0.135 -0.076 2.247 -0.392 RESID 45 (F): 2.498 -0.169 2.230 1.869 1.250 1.860 RESID 46 (R): -2.394 0.557 0.212 -0.600 2.912 0.525 RESID 47 (S): -0.446 -0.419 -1.218 -0.038 0.681 -0.070 RESID 48 (K): -1.101 0.065 ----- 2.094 0.129 0.433 RESID 49 (P): ----- 0.224 0.559 0.052 -0.141 ----- RESID 50 (Q): -1.601 0.082 1.101 0.251 0.676 -0.624 RESID 51 (L): 1.172 -0.181 -0.375 0.316 1.910 0.341 RESID 52 (A): -1.108 -0.019 2.030 -0.298 -0.351 0.647 RESID 53 (R): -0.981 0.166 -0.198 -0.008 0.285 -0.013 RESID 54 (Y): 0.307 0.153 -0.381 -0.125 1.501 -0.478 RESID 55 (L): 0.434 -0.288 0.340 1.041 1.527 -0.073 RESID 56 (G): -0.491 ----- -0.358 -0.155 ----- -0.281 RESID 57 (G): 2.256 ----- 0.230 0.570 ----- 0.519 RESID 58 (S): -0.312 -0.235 -0.429 1.665 -1.279 0.370 RESID 59 (M): -0.455 -0.086 -0.047 0.774 -0.541 -0.836 RESID 60 (D): -0.655 -0.173 1.339 -0.449 -0.095 -0.036 RESID 61 (L): 2.469 -0.229 0.326 -0.840 -0.233 0.476 RESID 62 (S): 3.116 -0.213 1.149 2.236 -0.171 0.664 RESID 63 (T): -1.361 0.123 0.291 -1.296 -1.099 0.292 RESID 64 (F): -0.389 -0.118 0.045 1.522 0.174 -0.561 RESID 65 (D): 0.036 0.087 -1.043 -1.108 1.145 -0.199 RESID 66 (F): 2.955 -0.358 1.403 0.919 1.517 0.775 RESID 67 (R): -2.159 0.660 0.157 1.149 0.193 0.376 RESID 68 (T): -0.306 -0.108 1.648 0.365 1.775 -0.557 RESID 69 (G): 1.588 ----- ----- 1.415 ----- 0.417 RESID 70 (K): -0.871 -0.357 0.065 0.954 -1.022 -0.409 RESID 71 (M): -1.873 -0.036 -0.597 -0.830 -0.488 -0.281 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 63 Average Difference: 0.016 +/- 2.074 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 75 Average Difference: -0.077 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 67 Average Difference: -0.081 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 69 Average Difference: -0.270 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 62 Average Difference: -0.488 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 63 Average Difference: -0.171 +/- 0.478 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.442 0.058 RESID 2 (S): C 174.803 174.803 175.318 -0.515 RESID 2 (S): CA 58.624 58.624 59.637 -1.013 RESID 2 (S): CB 63.986 63.986 63.561 0.425 RESID 3 (M): N 122.348 122.348 121.005 1.343 RESID 3 (M): HA 4.546 4.546 4.529 0.017 RESID 3 (M): C 175.969 175.969 174.469 1.500 RESID 3 (M): CA 55.560 55.560 55.316 0.244 RESID 3 (M): CB 32.667 32.667 32.493 0.174 RESID 3 (M): H 8.636 8.636 7.686 0.950 RESID 4 (E): N 121.792 121.792 123.716 -1.924 RESID 4 (E): HA 4.303 4.303 4.429 -0.126 RESID 4 (E): C 175.884 175.884 175.960 -0.076 RESID 4 (E): CA 56.531 56.531 55.730 0.801 RESID 4 (E): CB 30.594 30.594 30.972 -0.378 RESID 4 (E): H 8.337 8.337 8.440 -0.103 RESID 5 (R): N 122.592 122.592 124.178 -1.586 RESID 5 (R): HA 4.529 4.529 4.348 0.181 RESID 5 (R): C 175.556 175.556 176.483 -0.927 RESID 5 (R): CA 56.007 56.007 55.718 0.289 RESID 5 (R): CB 31.177 31.177 31.157 0.020 RESID 5 (R): H 8.319 8.319 8.531 -0.212 RESID 6 (K): N 123.750 123.750 124.203 -0.453 RESID 6 (K): HA 4.405 4.405 4.027 0.378 RESID 6 (K): C 174.335 174.335 175.118 -0.783 RESID 6 (K): CA 55.587 55.587 56.233 -0.646 RESID 6 (K): CB 34.698 34.698 33.076 1.622 RESID 6 (K): H 8.372 8.372 8.364 0.008 RESID 7 (R): N 121.789 121.789 118.970 2.819 RESID 7 (R): HA 5.025 5.025 5.054 -0.029 RESID 7 (R): C 174.998 174.998 174.396 0.602 RESID 7 (R): CA 54.877 54.877 54.225 0.652 RESID 7 (R): CB 33.085 33.085 33.306 -0.221 RESID 7 (R): H 7.894 7.894 7.705 0.189 RESID 8 (W): N 122.774 122.774 123.106 -0.332 RESID 8 (W): HA 4.971 4.971 4.890 0.081 RESID 8 (W): C 175.679 175.679 175.163 0.516 RESID 8 (W): CA 56.342 56.342 56.658 -0.317 RESID 8 (W): CB 33.044 33.044 31.742 1.302 RESID 8 (W): H 9.002 9.002 9.092 -0.090 RESID 9 (E): N 121.587 121.587 122.928 -1.341 RESID 9 (E): HA 4.474 4.474 4.703 -0.229 RESID 9 (E): C 176.133 176.133 175.706 0.427 RESID 9 (E): CA 57.487 57.487 55.009 2.478 RESID 9 (E): CB 30.254 30.254 30.421 -0.167 RESID 9 (E): H 8.879 8.879 8.583 0.296 RESID 10 (C): N 122.770 122.770 124.674 -1.904 RESID 10 (C): HA 5.225 5.225 4.935 0.290 RESID 10 (C): C 173.480 173.480 174.889 -1.409 RESID 10 (C): CA 56.051 56.051 55.089 0.962 RESID 10 (C): CB 28.275 28.275 29.777 -1.502 RESID 10 (C): H 8.351 8.351 8.769 -0.418 RESID 11 (P): HA 4.644 4.644 4.413 0.231 RESID 11 (P): C 176.160 176.160 176.482 -0.322 RESID 11 (P): CA 64.764 64.764 64.084 0.680 RESID 11 (P): CB 32.205 32.205 31.957 0.248 RESID 12 (A): N 118.459 118.459 120.786 -2.327 RESID 12 (A): HA 4.264 4.264 4.242 0.022 RESID 12 (A): C 176.998 176.998 177.821 -0.823 RESID 12 (A): CA 53.174 53.174 53.059 0.115 RESID 12 (A): CB 20.196 20.196 19.343 0.853 RESID 12 (A): H 7.635 7.635 7.678 -0.043 RESID 13 (L): N 117.171 117.171 120.021 -2.850 RESID 13 (L): HA 4.315 4.315 4.517 -0.202 RESID 13 (L): C 173.277 173.277 174.992 -1.715 RESID 13 (L): CA 52.157 52.157 52.061 0.096 RESID 13 (L): CB 40.980 40.980 41.298 -0.318 RESID 13 (L): H 7.449 7.449 7.439 0.010 RESID 14 (P): HA 4.434 4.434 4.490 -0.056 RESID 14 (P): C 174.999 174.999 176.537 -1.538 RESID 14 (P): CA 62.698 62.698 62.426 0.272 RESID 14 (P): CB 31.811 31.811 32.684 -0.874 RESID 15 (Q): N 120.091 120.091 121.600 -1.509 RESID 15 (Q): HA 4.149 4.149 4.074 0.075 RESID 15 (Q): C 177.099 177.099 176.471 0.628 RESID 15 (Q): CA 58.333 58.333 58.037 0.296 RESID 15 (Q): CB 28.856 28.856 28.840 0.016 RESID 15 (Q): H 8.368 8.368 8.542 -0.174 RESID 16 (G): N 113.023 113.023 112.127 0.896 RESID 16 (G): C 174.735 174.735 174.237 0.498 RESID 16 (G): CA 45.293 45.293 44.489 0.804 RESID 16 (G): H 8.828 8.828 8.692 0.136 RESID 17 (W): N 121.152 121.152 122.330 -1.178 RESID 17 (W): HA 4.817 4.817 4.950 -0.133 RESID 17 (W): C 177.275 177.275 175.840 1.435 RESID 17 (W): CA 59.153 59.153 57.917 1.236 RESID 17 (W): CB 30.290 30.290 30.422 -0.132 RESID 17 (W): H 8.006 8.006 7.847 0.159 RESID 18 (E): N 120.147 120.147 119.016 1.131 RESID 18 (E): HA 5.255 5.255 5.410 -0.155 RESID 18 (E): C 174.373 174.373 175.427 -1.054 RESID 18 (E): CA 55.091 55.091 54.945 0.146 RESID 18 (E): CB 35.375 35.375 35.057 0.318 RESID 18 (E): H 8.934 8.934 8.809 0.125 RESID 19 (R): N 122.215 122.215 120.378 1.837 RESID 19 (R): HA 5.006 5.006 4.660 0.345 RESID 19 (R): C 174.040 174.040 174.516 -0.476 RESID 19 (R): CA 54.366 54.366 55.267 -0.901 RESID 19 (R): CB 34.890 34.890 33.459 1.431 RESID 19 (R): H 9.300 9.300 8.377 0.923 RESID 20 (E): N 127.885 127.885 123.125 4.760 RESID 20 (E): HA 5.285 5.285 4.835 0.450 RESID 20 (E): C 173.582 173.582 174.276 -0.694 RESID 20 (E): CA 54.454 54.454 54.822 -0.368 RESID 20 (E): CB 36.572 36.572 34.429 2.143 RESID 20 (E): H 9.460 9.460 8.001 1.459 RESID 21 (E): N 123.590 123.590 123.543 0.047 RESID 21 (E): HA 5.318 5.318 4.436 0.882 RESID 21 (E): C 176.091 176.091 174.624 1.467 RESID 21 (E): CA 54.458 54.458 55.280 -0.822 RESID 21 (E): CB 32.852 32.852 32.135 0.717 RESID 21 (E): H 8.580 8.580 7.884 0.696 RESID 22 (V): N 123.718 123.718 122.514 1.204 RESID 22 (V): HA 4.768 4.768 4.585 0.183 RESID 22 (V): C 169.573 169.573 173.440 -3.867 RESID 22 (V): CA 58.989 58.989 58.546 0.443 RESID 22 (V): CB 35.259 35.259 35.069 0.190 RESID 22 (V): H 9.177 9.177 8.418 0.759 RESID 23 (P): HA 4.755 4.755 4.559 0.196 RESID 23 (P): C 176.679 176.679 176.401 0.278 RESID 23 (P): CA 62.464 62.464 62.135 0.330 RESID 23 (P): CB 32.098 32.098 32.079 0.019 RESID 24 (R): N 123.629 123.629 124.200 -0.571 RESID 24 (R): HA 4.488 4.488 4.203 0.285 RESID 24 (R): C 177.926 177.926 176.120 1.806 RESID 24 (R): CA 56.430 56.430 56.863 -0.433 RESID 24 (R): CB 30.988 30.988 30.622 0.366 RESID 24 (R): H 8.726 8.726 8.321 0.405 RESID 25 (R): N 124.327 124.327 124.057 0.270 RESID 25 (R): HA 4.343 4.343 4.450 -0.107 RESID 25 (R): C 176.213 176.213 175.041 1.172 RESID 25 (R): CA 57.470 57.470 56.271 1.199 RESID 25 (R): CB 31.208 31.208 31.282 -0.074 RESID 25 (R): H 9.070 9.070 8.577 0.493 RESID 26 (S): N 114.348 114.348 115.159 -0.811 RESID 26 (S): HA 4.652 4.652 4.666 -0.014 RESID 26 (S): C 173.704 173.704 173.833 -0.129 RESID 26 (S): CA 57.727 57.727 57.951 -0.224 RESID 26 (S): CB 65.099 65.099 63.974 1.125 RESID 26 (S): H 8.071 8.071 7.961 0.110 RESID 27 (G): N 108.224 108.224 111.291 -3.067 RESID 27 (G): C 175.321 175.321 174.648 0.673 RESID 27 (G): CA 45.163 45.163 45.151 0.012 RESID 27 (G): H 8.433 8.433 8.064 0.369 RESID 28 (L): N 122.251 122.251 120.637 1.614 RESID 28 (L): HA 4.249 4.249 4.241 0.008 RESID 28 (L): C 178.691 178.691 177.225 1.466 RESID 28 (L): CA 56.793 56.793 56.586 0.207 RESID 28 (L): CB 42.183 42.183 42.226 -0.043 RESID 28 (L): H 8.752 8.752 8.448 0.304 RESID 29 (S): N 113.375 113.375 111.352 2.023 RESID 29 (S): HA 4.440 4.440 4.503 -0.063 RESID 29 (S): C 173.707 173.707 174.301 -0.594 RESID 29 (S): CA 57.782 57.782 57.889 -0.107 RESID 29 (S): CB 63.353 63.353 62.810 0.543 RESID 29 (S): H 8.397 8.397 7.981 0.416 RESID 30 (A): N 124.539 124.539 123.732 0.807 RESID 30 (A): HA 3.912 3.912 4.000 -0.088 RESID 30 (A): C 178.198 178.198 178.480 -0.282 RESID 30 (A): CA 53.576 53.576 53.891 -0.315 RESID 30 (A): CB 18.422 18.422 18.794 -0.372 RESID 30 (A): H 7.623 7.623 7.386 0.237 RESID 31 (G): N 109.642 109.642 113.772 -4.130 RESID 31 (G): C 174.534 174.534 174.459 0.075 RESID 31 (G): CA 45.242 45.242 44.907 0.335 RESID 31 (G): H 8.713 8.713 8.677 0.036 RESID 32 (H): N 119.677 119.677 120.960 -1.283 RESID 32 (H): HA 4.564 4.564 4.755 -0.191 RESID 32 (H): C 174.544 174.544 174.486 0.058 RESID 32 (H): CA 56.416 56.416 56.472 -0.056 RESID 32 (H): CB 29.586 29.586 30.780 -1.194 RESID 32 (H): H 8.304 8.304 8.046 0.258 RESID 33 (R): N 124.677 124.677 119.391 5.286 RESID 33 (R): HA 4.605 4.605 4.484 0.121 RESID 33 (R): C 174.869 174.869 175.003 -0.134 RESID 33 (R): CA 55.762 55.762 55.599 0.163 RESID 33 (R): CB 31.200 31.200 32.201 -1.001 RESID 33 (R): H 8.731 8.731 8.518 0.213 RESID 34 (D): N 124.378 124.378 124.607 -0.229 RESID 34 (D): HA 4.876 4.876 4.888 -0.012 RESID 34 (D): C 174.057 174.057 174.622 -0.565 RESID 34 (D): CA 54.045 54.045 52.917 1.128 RESID 34 (D): CB 43.852 43.852 43.496 0.356 RESID 34 (D): H 8.387 8.387 8.391 -0.004 RESID 35 (V): N 121.095 121.095 120.038 1.057 RESID 35 (V): HA 4.750 4.750 3.931 0.819 RESID 35 (V): C 173.600 173.600 174.131 -0.531 RESID 35 (V): CA 61.357 61.357 60.963 0.394 RESID 35 (V): CB 34.078 34.078 31.974 2.104 RESID 35 (V): H 8.023 8.023 8.290 -0.267 RESID 36 (F): N 122.163 122.163 123.912 -1.749 RESID 36 (F): HA 5.598 5.598 4.543 1.055 RESID 36 (F): C 174.164 174.164 173.385 0.779 RESID 36 (F): CA 54.708 54.708 56.139 -1.431 RESID 36 (F): CB 43.978 43.978 42.479 1.499 RESID 36 (F): H 8.710 8.710 7.992 0.718 RESID 37 (Y): N 116.406 116.406 117.905 -1.499 RESID 37 (Y): HA 5.687 5.687 4.266 1.421 RESID 37 (Y): C 174.694 174.694 174.038 0.656 RESID 37 (Y): CA 56.864 56.864 55.876 0.988 RESID 37 (Y): CB 43.477 43.477 40.508 2.970 RESID 37 (Y): H 8.552 8.552 7.918 0.634 RESID 38 (Y): N 118.594 118.594 118.861 -0.267 RESID 38 (Y): HA 5.744 5.744 5.321 0.423 RESID 38 (Y): C 175.481 175.481 175.558 -0.077 RESID 38 (Y): CA 55.950 55.950 55.592 0.359 RESID 38 (Y): CB 42.287 42.287 40.902 1.385 RESID 38 (Y): H 9.445 9.445 8.360 1.085 RESID 39 (S): N 118.327 118.327 118.219 0.108 RESID 39 (S): HA 2.098 2.098 4.074 -1.976 RESID 39 (S): C 174.399 174.399 174.093 0.306 RESID 39 (S): CA 55.375 55.375 55.036 0.339 RESID 39 (S): CB 62.873 62.873 61.298 1.575 RESID 39 (S): H 8.808 8.808 8.087 0.721 RESID 41 (S): HA 4.452 4.452 4.486 -0.034 RESID 41 (S): C 174.963 174.963 175.062 -0.099 RESID 41 (S): CA 57.861 57.861 57.926 -0.065 RESID 41 (S): CB 63.763 63.763 63.260 0.504 RESID 42 (G): N 111.741 111.741 109.061 2.680 RESID 42 (G): C 173.938 173.938 173.649 0.289 RESID 42 (G): CA 45.429 45.429 45.177 0.252 RESID 42 (G): H 8.292 8.292 7.814 0.478 RESID 43 (K): N 122.381 122.381 121.108 1.273 RESID 43 (K): HA 4.091 4.091 4.275 -0.184 RESID 43 (K): C 174.049 174.049 175.986 -1.937 RESID 43 (K): CA 56.509 56.509 56.656 -0.147 RESID 43 (K): CB 32.790 32.790 32.653 0.137 RESID 43 (K): H 7.361 7.361 7.902 -0.541 RESID 44 (K): N 125.831 125.831 126.045 -0.214 RESID 44 (K): HA 4.494 4.494 5.362 -0.868 RESID 44 (K): C 175.970 175.970 176.054 -0.084 RESID 44 (K): CA 55.709 55.709 55.322 0.387 RESID 44 (K): CB 35.640 35.640 32.976 2.664 RESID 44 (K): H 8.078 8.078 8.321 -0.243 RESID 45 (F): N 124.636 124.636 120.562 4.074 RESID 45 (F): HA 4.782 4.782 5.129 -0.347 RESID 45 (F): C 176.205 176.205 174.093 2.112 RESID 45 (F): CA 57.953 57.953 56.666 1.287 RESID 45 (F): CB 42.976 42.976 42.093 0.883 RESID 45 (F): H 9.707 9.707 8.044 1.663 RESID 46 (R): N 117.959 117.959 120.513 -2.554 RESID 46 (R): HA 5.400 5.400 4.966 0.434 RESID 46 (R): C 175.059 175.059 174.875 0.184 RESID 46 (R): CA 55.322 55.322 55.905 -0.583 RESID 46 (R): CB 33.383 33.383 30.476 2.907 RESID 46 (R): H 9.430 9.430 8.918 0.512 RESID 47 (S): N 115.115 115.115 116.803 -1.688 RESID 47 (S): HA 4.069 4.069 4.081 -0.012 RESID 47 (S): C 172.762 172.762 173.724 -0.962 RESID 47 (S): CA 56.797 56.797 57.319 -0.521 RESID 47 (S): CB 66.892 66.892 66.500 0.392 RESID 47 (S): H 7.926 7.926 8.303 -0.377 RESID 48 (K): N 122.914 122.914 122.950 -0.036 RESID 48 (K): HA 4.099 4.099 4.473 -0.374 RESID 48 (K): CA 61.570 61.570 59.592 1.978 RESID 48 (K): CB 30.250 30.250 30.651 -0.401 RESID 48 (K): H 8.994 8.994 8.299 0.695 RESID 49 (P): HA 4.384 4.384 4.274 0.110 RESID 49 (P): C 179.505 179.505 179.206 0.299 RESID 49 (P): CA 66.262 66.262 66.042 0.220 RESID 49 (P): CB 31.254 31.254 31.168 0.086 RESID 50 (Q): N 116.141 116.141 116.354 -0.213 RESID 50 (Q): HA 4.159 4.159 4.178 -0.019 RESID 50 (Q): C 179.539 179.539 178.500 1.039 RESID 50 (Q): CA 59.213 59.213 58.654 0.559 RESID 50 (Q): CB 29.365 29.365 27.922 1.443 RESID 50 (Q): H 7.333 7.333 8.605 -1.272 RESID 51 (L): N 122.318 122.318 121.539 0.779 RESID 51 (L): HA 3.812 3.812 3.414 0.398 RESID 51 (L): C 177.948 177.948 178.227 -0.279 RESID 51 (L): CA 58.144 58.144 57.725 0.419 RESID 51 (L): CB 43.451 43.451 41.619 1.832 RESID 51 (L): H 7.957 7.957 7.720 0.237 RESID 52 (A): N 120.627 120.627 121.021 -0.394 RESID 52 (A): HA 3.910 3.910 3.864 0.046 RESID 52 (A): C 181.360 181.360 179.074 2.286 RESID 52 (A): CA 54.894 54.894 54.817 0.077 RESID 52 (A): CB 18.186 18.186 18.381 -0.195 RESID 52 (A): H 9.134 9.134 8.432 0.702 RESID 53 (R): N 118.087 118.087 119.090 -1.003 RESID 53 (R): HA 4.110 4.110 3.917 0.194 RESID 53 (R): C 178.186 178.186 178.602 -0.416 RESID 53 (R): CA 59.296 59.296 59.224 0.073 RESID 53 (R): CB 30.555 30.555 30.224 0.331 RESID 53 (R): H 8.095 8.095 7.773 0.322 RESID 54 (Y): N 119.692 119.692 120.032 -0.340 RESID 54 (Y): HA 4.377 4.377 4.245 0.132 RESID 54 (Y): C 177.809 177.809 178.163 -0.354 RESID 54 (Y): CA 61.342 61.342 61.242 0.100 RESID 54 (Y): CB 40.399 40.399 38.786 1.613 RESID 54 (Y): H 7.584 7.584 7.928 -0.344 RESID 55 (L): N 117.313 117.313 117.981 -0.668 RESID 55 (L): HA 4.155 4.155 4.399 -0.243 RESID 55 (L): C 178.784 178.784 177.572 1.212 RESID 55 (L): CA 55.788 55.788 55.120 0.668 RESID 55 (L): CB 42.783 42.783 40.242 2.541 RESID 55 (L): H 8.279 8.279 7.948 0.331 RESID 56 (G): N 108.526 108.526 105.258 3.268 RESID 56 (G): C 174.749 174.749 175.166 -0.417 RESID 56 (G): CA 46.751 46.751 45.739 1.012 RESID 56 (G): H 7.911 7.911 7.484 0.427 RESID 57 (G): N 109.514 109.514 111.318 -1.804 RESID 57 (G): C 175.034 175.034 176.088 -1.054 RESID 57 (G): CA 45.648 45.648 46.714 -1.066 RESID 57 (G): H 8.644 8.644 8.484 0.160 RESID 58 (S): N 114.666 114.666 118.549 -3.883 RESID 58 (S): HA 4.355 4.355 4.203 0.152 RESID 58 (S): C 173.748 173.748 174.790 -1.042 RESID 58 (S): CA 60.013 60.013 60.315 -0.302 RESID 58 (S): CB 64.173 64.173 64.353 -0.180 RESID 58 (S): H 8.058 8.058 8.634 -0.576 RESID 59 (M): N 118.467 118.467 118.835 -0.368 RESID 59 (M): HA 4.475 4.475 4.371 0.104 RESID 59 (M): C 172.909 172.909 173.412 -0.503 RESID 59 (M): CA 56.185 56.185 55.863 0.322 RESID 59 (M): CB 35.552 35.552 35.046 0.506 RESID 59 (M): H 7.442 7.442 8.028 -0.586 RESID 60 (D): N 121.779 121.779 124.100 -2.321 RESID 60 (D): HA 4.694 4.694 4.530 0.164 RESID 60 (D): C 176.867 176.867 175.894 0.973 RESID 60 (D): CA 53.281 53.281 54.449 -1.168 RESID 60 (D): CB 40.980 40.980 41.614 -0.634 RESID 60 (D): H 8.401 8.401 8.340 0.061 RESID 61 (L): N 126.474 126.474 124.607 1.867 RESID 61 (L): HA 4.394 4.394 4.654 -0.260 RESID 61 (L): C 178.536 178.536 176.767 1.769 RESID 61 (L): CA 54.039 54.039 54.316 -0.277 RESID 61 (L): CB 41.613 41.613 42.922 -1.309 RESID 61 (L): H 9.015 9.015 8.255 0.760 RESID 62 (S): N 120.014 120.014 117.132 2.882 RESID 62 (S): HA 4.125 4.125 4.174 -0.049 RESID 62 (S): C 176.669 176.669 175.194 1.475 RESID 62 (S): CA 63.345 63.345 61.439 1.906 RESID 62 (S): CB 62.553 62.553 63.099 -0.546 RESID 62 (S): H 8.871 8.871 8.554 0.317 RESID 63 (T): N 110.495 110.495 112.054 -1.559 RESID 63 (T): HA 4.510 4.510 4.380 0.130 RESID 63 (T): C 173.862 173.862 172.916 0.946 RESID 63 (T): CA 61.006 61.006 61.141 -0.135 RESID 63 (T): CB 67.976 67.976 67.410 0.566 RESID 63 (T): H 8.363 8.363 7.956 0.407 RESID 64 (F): N 123.605 123.605 124.466 -0.861 RESID 64 (F): HA 4.616 4.616 4.696 -0.080 RESID 64 (F): C 173.716 173.716 173.641 0.075 RESID 64 (F): CA 58.017 58.017 56.628 1.389 RESID 64 (F): CB 40.944 40.944 41.311 -0.367 RESID 64 (F): H 7.472 7.472 8.233 -0.761 RESID 65 (D): N 129.564 129.564 128.972 0.592 RESID 65 (D): HA 4.527 4.527 4.568 -0.041 RESID 65 (D): C 173.973 173.973 175.436 -1.463 RESID 65 (D): CA 52.813 52.813 53.393 -0.580 RESID 65 (D): CB 41.948 41.948 40.894 1.054 RESID 65 (D): H 8.574 8.574 8.334 0.240 RESID 66 (F): N 128.221 128.221 126.250 1.971 RESID 66 (F): HA 3.657 3.657 4.255 -0.598 RESID 66 (F): C 177.535 177.535 176.463 1.072 RESID 66 (F): CA 61.746 61.746 61.840 -0.094 RESID 66 (F): CB 41.242 41.242 39.703 1.539 RESID 66 (F): H 8.886 8.886 8.346 0.540 RESID 67 (R): N 116.246 116.246 118.328 -2.082 RESID 67 (R): HA 4.761 4.761 4.122 0.639 RESID 67 (R): C 178.024 178.024 177.508 0.516 RESID 67 (R): CA 59.661 59.661 58.862 0.799 RESID 67 (R): CB 29.729 29.729 29.180 0.549 RESID 67 (R): H 8.804 8.804 8.711 0.093 RESID 68 (T): N 105.409 105.409 107.652 -2.243 RESID 68 (T): HA 4.199 4.199 4.327 -0.128 RESID 68 (T): C 176.417 176.417 175.468 0.949 RESID 68 (T): CA 62.233 62.233 61.959 0.274 RESID 68 (T): CB 71.221 71.221 69.290 1.931 RESID 68 (T): H 7.407 7.407 7.317 0.090 RESID 69 (G): N 113.199 113.199 111.799 1.400 RESID 69 (G): CA 47.214 47.214 45.795 1.419 RESID 69 (G): H 8.344 8.344 7.799 0.545 RESID 70 (K): N 116.533 116.533 116.014 0.519 RESID 70 (K): HA 4.398 4.398 4.674 -0.276 RESID 70 (K): C 175.022 175.022 174.219 0.803 RESID 70 (K): CA 54.613 54.613 53.590 1.023 RESID 70 (K): CB 35.075 35.075 36.355 -1.280 RESID 70 (K): H 6.887 6.887 7.106 -0.219 RESID 71 (M): N 119.590 119.590 121.484 -1.894 RESID 71 (M): HA 4.770 4.770 4.496 0.274 RESID 71 (M): C 175.810 175.810 176.318 -0.508 RESID 71 (M): CA 54.296 54.296 55.260 -0.964 RESID 71 (M): CB 32.118 32.118 32.688 -0.570 RESID 71 (M): H 8.423 8.423 8.597 -0.174 N HA C CA CB H RESID 3 (M): 1.343 0.017 1.500 0.244 0.174 0.950 RESID 4 (E): -1.924 -0.126 -0.076 0.801 -0.378 -0.103 RESID 5 (R): -1.586 0.181 -0.927 0.289 0.020 -0.212 RESID 6 (K): -0.453 0.378 -0.783 -0.646 1.622 0.008 RESID 7 (R): 2.819 -0.029 0.602 0.652 -0.221 0.189 RESID 8 (W): -0.332 0.081 0.516 -0.317 1.302 -0.090 RESID 9 (E): -1.341 -0.229 0.427 2.478 -0.167 0.296 RESID 10 (C): -1.904 0.290 -1.409 0.962 -1.502 -0.418 RESID 11 (P): ----- 0.231 -0.322 0.680 0.248 ----- RESID 12 (A): -2.327 0.022 -0.823 0.115 0.853 -0.043 RESID 13 (L): -2.850 -0.202 -1.715 0.096 -0.318 0.010 RESID 14 (P): ----- -0.056 -1.538 0.272 -0.874 ----- RESID 15 (Q): -1.509 0.075 0.628 0.296 0.016 -0.174 RESID 16 (G): 0.896 ----- 0.498 0.804 ----- 0.136 RESID 17 (W): -1.178 -0.133 1.435 1.236 -0.132 0.159 RESID 18 (E): 1.131 -0.155 -1.054 0.146 0.318 0.125 RESID 19 (R): 1.837 0.345 -0.476 -0.901 1.431 0.923 RESID 20 (E): 4.760 0.450 -0.694 -0.368 2.143 1.459 RESID 21 (E): 0.047 0.882 1.467 -0.822 0.717 0.696 RESID 22 (V): 1.204 0.183 -3.867 0.443 0.190 0.759 RESID 23 (P): ----- 0.196 0.278 0.330 0.019 ----- RESID 24 (R): -0.571 0.285 1.806 -0.433 0.366 0.405 RESID 25 (R): 0.270 -0.107 1.172 1.199 -0.074 0.493 RESID 26 (S): -0.811 -0.014 -0.129 -0.224 1.125 0.110 RESID 27 (G): -3.067 ----- 0.673 0.012 ----- 0.369 RESID 28 (L): 1.614 0.008 1.466 0.207 -0.043 0.304 RESID 29 (S): 2.023 -0.063 -0.594 -0.107 0.543 0.416 RESID 30 (A): 0.807 -0.088 -0.282 -0.315 -0.372 0.237 RESID 31 (G): -4.130 ----- 0.075 0.335 ----- 0.036 RESID 32 (H): -1.283 -0.191 0.058 -0.056 -1.194 0.258 RESID 33 (R): 5.286 0.121 -0.134 0.163 -1.001 0.213 RESID 34 (D): -0.229 -0.012 -0.565 1.128 0.356 -0.004 RESID 35 (V): 1.057 0.819 -0.531 0.394 2.104 -0.267 RESID 36 (F): -1.749 1.055 0.779 -1.431 1.499 0.718 RESID 37 (Y): -1.499 1.421 0.656 0.988 2.970 0.634 RESID 38 (Y): -0.267 0.423 -0.077 0.359 1.385 1.085 RESID 39 (S): 0.108 -1.976 0.306 0.339 1.575 0.721 RESID 41 (S): ----- -0.034 -0.099 -0.065 0.504 ----- RESID 42 (G): 2.680 ----- 0.289 0.252 ----- 0.478 RESID 43 (K): 1.273 -0.184 -1.937 -0.147 0.137 -0.541 RESID 44 (K): -0.214 -0.868 -0.084 0.387 2.664 -0.243 RESID 45 (F): 4.074 -0.347 2.112 1.287 0.883 1.663 RESID 46 (R): -2.554 0.434 0.184 -0.583 2.907 0.512 RESID 47 (S): -1.688 -0.012 -0.962 -0.521 0.392 -0.377 RESID 48 (K): -0.036 -0.374 ----- 1.978 -0.401 0.695 RESID 49 (P): ----- 0.110 0.299 0.220 0.086 ----- RESID 50 (Q): -0.213 -0.019 1.039 0.559 1.443 -1.272 RESID 51 (L): 0.779 0.398 -0.279 0.419 1.832 0.237 RESID 52 (A): -0.394 0.046 2.286 0.077 -0.195 0.702 RESID 53 (R): -1.003 0.194 -0.416 0.073 0.331 0.322 RESID 54 (Y): -0.340 0.132 -0.354 0.100 1.613 -0.344 RESID 55 (L): -0.668 -0.243 1.212 0.668 2.541 0.331 RESID 56 (G): 3.268 ----- -0.417 1.012 ----- 0.427 RESID 57 (G): -1.804 ----- -1.054 -1.066 ----- 0.160 RESID 58 (S): -3.883 0.152 -1.042 -0.302 -0.180 -0.576 RESID 59 (M): -0.368 0.104 -0.503 0.322 0.506 -0.586 RESID 60 (D): -2.321 0.164 0.973 -1.168 -0.634 0.061 RESID 61 (L): 1.867 -0.260 1.769 -0.277 -1.309 0.760 RESID 62 (S): 2.882 -0.049 1.475 1.906 -0.546 0.317 RESID 63 (T): -1.559 0.130 0.946 -0.135 0.566 0.407 RESID 64 (F): -0.861 -0.080 0.075 1.389 -0.367 -0.761 RESID 65 (D): 0.592 -0.041 -1.463 -0.580 1.054 0.240 RESID 66 (F): 1.971 -0.598 1.072 -0.094 1.539 0.540 RESID 67 (R): -2.082 0.639 0.516 0.799 0.549 0.093 RESID 68 (T): -2.243 -0.128 0.949 0.274 1.931 0.090 RESID 69 (G): 1.400 ----- ----- 1.419 ----- 0.545 RESID 70 (K): 0.519 -0.276 0.803 1.023 -1.280 -0.219 RESID 71 (M): -1.894 0.274 -0.508 -0.964 -0.570 -0.174 DATA CS_STAT_INFO N RMS: 1.974 ppm Count: 63 Average Difference: 0.105 +/- 1.987 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 75 Average Difference: -0.091 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 67 Average Difference: -0.070 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 69 Average Difference: -0.241 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 62 Average Difference: -0.502 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 63 Average Difference: -0.220 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.273 0.227 RESID 2 (S): C 174.803 174.803 173.754 1.049 RESID 2 (S): CA 58.624 58.624 58.228 0.396 RESID 2 (S): CB 63.986 63.986 63.474 0.512 RESID 3 (M): N 122.348 122.348 123.655 -1.307 RESID 3 (M): HA 4.546 4.546 4.507 0.039 RESID 3 (M): C 175.969 175.969 176.487 -0.518 RESID 3 (M): CA 55.560 55.560 55.526 0.034 RESID 3 (M): CB 32.667 32.667 33.120 -0.453 RESID 3 (M): H 8.636 8.636 8.278 0.358 RESID 4 (E): N 121.792 121.792 122.573 -0.781 RESID 4 (E): HA 4.303 4.303 4.328 -0.025 RESID 4 (E): C 175.884 175.884 176.182 -0.298 RESID 4 (E): CA 56.531 56.531 56.051 0.480 RESID 4 (E): CB 30.594 30.594 30.524 0.070 RESID 4 (E): H 8.337 8.337 8.435 -0.098 RESID 5 (R): N 122.592 122.592 117.129 5.463 RESID 5 (R): HA 4.529 4.529 3.997 0.532 RESID 5 (R): C 175.556 175.556 175.267 0.289 RESID 5 (R): CA 56.007 56.007 56.731 -0.724 RESID 5 (R): CB 31.177 31.177 29.366 1.811 RESID 5 (R): H 8.319 8.319 8.469 -0.150 RESID 6 (K): N 123.750 123.750 124.832 -1.082 RESID 6 (K): HA 4.405 4.405 4.205 0.200 RESID 6 (K): C 174.335 174.335 174.663 -0.328 RESID 6 (K): CA 55.587 55.587 53.697 1.890 RESID 6 (K): CB 34.698 34.698 31.616 3.082 RESID 6 (K): H 8.372 8.372 7.784 0.588 RESID 7 (R): N 121.789 121.789 126.364 -4.575 RESID 7 (R): HA 5.025 5.025 4.189 0.836 RESID 7 (R): C 174.998 174.998 175.133 -0.135 RESID 7 (R): CA 54.877 54.877 55.179 -0.302 RESID 7 (R): CB 33.085 33.085 31.148 1.937 RESID 7 (R): H 7.894 7.894 8.162 -0.268 RESID 8 (W): N 122.774 122.774 125.809 -3.035 RESID 8 (W): HA 4.971 4.971 5.083 -0.112 RESID 8 (W): C 175.679 175.679 174.617 1.062 RESID 8 (W): CA 56.342 56.342 54.269 2.073 RESID 8 (W): CB 33.044 33.044 30.506 2.538 RESID 8 (W): H 9.002 9.002 8.387 0.615 RESID 9 (E): N 121.587 121.587 120.989 0.598 RESID 9 (E): HA 4.474 4.474 4.518 -0.044 RESID 9 (E): C 176.133 176.133 176.033 0.100 RESID 9 (E): CA 57.487 57.487 56.181 1.306 RESID 9 (E): CB 30.254 30.254 31.742 -1.488 RESID 9 (E): H 8.879 8.879 8.667 0.212 RESID 10 (C): N 122.770 122.770 124.016 -1.246 RESID 10 (C): HA 5.225 5.225 4.945 0.280 RESID 10 (C): C 173.480 173.480 175.365 -1.885 RESID 10 (C): CA 56.051 56.051 55.762 0.289 RESID 10 (C): CB 28.275 28.275 29.699 -1.424 RESID 10 (C): H 8.351 8.351 8.960 -0.609 RESID 11 (P): HA 4.644 4.644 4.362 0.282 RESID 11 (P): C 176.160 176.160 176.364 -0.204 RESID 11 (P): CA 64.764 64.764 64.471 0.294 RESID 11 (P): CB 32.205 32.205 31.753 0.452 RESID 12 (A): N 118.459 118.459 118.705 -0.246 RESID 12 (A): HA 4.264 4.264 4.338 -0.074 RESID 12 (A): C 176.998 176.998 176.855 0.143 RESID 12 (A): CA 53.174 53.174 51.877 1.297 RESID 12 (A): CB 20.196 20.196 19.043 1.153 RESID 12 (A): H 7.635 7.635 8.234 -0.599 RESID 13 (L): N 117.171 117.171 122.240 -5.069 RESID 13 (L): HA 4.315 4.315 4.605 -0.290 RESID 13 (L): C 173.277 173.277 174.520 -1.243 RESID 13 (L): CA 52.157 52.157 52.449 -0.291 RESID 13 (L): CB 40.980 40.980 42.440 -1.460 RESID 13 (L): H 7.449 7.449 7.425 0.024 RESID 14 (P): HA 4.434 4.434 4.380 0.054 RESID 14 (P): C 174.999 174.999 176.559 -1.560 RESID 14 (P): CA 62.698 62.698 62.715 -0.017 RESID 14 (P): CB 31.811 31.811 32.486 -0.675 RESID 15 (Q): N 120.091 120.091 120.312 -0.221 RESID 15 (Q): HA 4.149 4.149 3.956 0.193 RESID 15 (Q): C 177.099 177.099 176.907 0.192 RESID 15 (Q): CA 58.333 58.333 57.848 0.485 RESID 15 (Q): CB 28.856 28.856 28.219 0.637 RESID 15 (Q): H 8.368 8.368 8.636 -0.268 RESID 16 (G): N 113.023 113.023 109.524 3.499 RESID 16 (G): C 174.735 174.735 174.032 0.703 RESID 16 (G): CA 45.293 45.293 44.568 0.725 RESID 16 (G): H 8.828 8.828 8.256 0.572 RESID 17 (W): N 121.152 121.152 122.886 -1.734 RESID 17 (W): HA 4.817 4.817 5.326 -0.509 RESID 17 (W): C 177.275 177.275 175.782 1.493 RESID 17 (W): CA 59.153 59.153 57.260 1.893 RESID 17 (W): CB 30.290 30.290 30.709 -0.419 RESID 17 (W): H 8.006 8.006 8.492 -0.486 RESID 18 (E): N 120.147 120.147 119.223 0.924 RESID 18 (E): HA 5.255 5.255 4.841 0.414 RESID 18 (E): C 174.373 174.373 174.284 0.089 RESID 18 (E): CA 55.091 55.091 55.676 -0.585 RESID 18 (E): CB 35.375 35.375 35.167 0.207 RESID 18 (E): H 8.934 8.934 8.633 0.301 RESID 19 (R): N 122.215 122.215 118.779 3.436 RESID 19 (R): HA 5.006 5.006 5.054 -0.048 RESID 19 (R): C 174.040 174.040 173.984 0.056 RESID 19 (R): CA 54.366 54.366 54.182 0.184 RESID 19 (R): CB 34.890 34.890 33.925 0.965 RESID 19 (R): H 9.300 9.300 8.435 0.865 RESID 20 (E): N 127.885 127.885 120.248 7.637 RESID 20 (E): HA 5.285 5.285 5.047 0.238 RESID 20 (E): C 173.582 173.582 174.341 -0.759 RESID 20 (E): CA 54.454 54.454 54.098 0.356 RESID 20 (E): CB 36.572 36.572 34.123 2.449 RESID 20 (E): H 9.460 9.460 8.477 0.983 RESID 21 (E): N 123.590 123.590 123.466 0.124 RESID 21 (E): HA 5.318 5.318 4.993 0.325 RESID 21 (E): C 176.091 176.091 175.020 1.071 RESID 21 (E): CA 54.458 54.458 55.318 -0.860 RESID 21 (E): CB 32.852 32.852 32.306 0.546 RESID 21 (E): H 8.580 8.580 8.045 0.535 RESID 22 (V): N 123.718 123.718 125.362 -1.644 RESID 22 (V): HA 4.768 4.768 4.575 0.193 RESID 22 (V): C 169.573 169.573 173.542 -3.969 RESID 22 (V): CA 58.989 58.989 58.555 0.434 RESID 22 (V): CB 35.259 35.259 33.903 1.356 RESID 22 (V): H 9.177 9.177 9.218 -0.041 RESID 23 (P): HA 4.755 4.755 4.409 0.346 RESID 23 (P): C 176.679 176.679 176.362 0.317 RESID 23 (P): CA 62.464 62.464 63.417 -0.953 RESID 23 (P): CB 32.098 32.098 32.041 0.057 RESID 24 (R): N 123.629 123.629 122.389 1.240 RESID 24 (R): HA 4.488 4.488 4.123 0.365 RESID 24 (R): C 177.926 177.926 176.978 0.948 RESID 24 (R): CA 56.430 56.430 56.968 -0.538 RESID 24 (R): CB 30.988 30.988 28.402 2.586 RESID 24 (R): H 8.726 8.726 8.088 0.638 RESID 25 (R): N 124.327 124.327 126.171 -1.844 RESID 25 (R): HA 4.343 4.343 4.131 0.212 RESID 25 (R): C 176.213 176.213 176.956 -0.743 RESID 25 (R): CA 57.470 57.470 58.538 -1.067 RESID 25 (R): CB 31.208 31.208 30.392 0.816 RESID 25 (R): H 9.070 9.070 8.523 0.547 RESID 26 (S): N 114.348 114.348 112.839 1.509 RESID 26 (S): HA 4.652 4.652 4.549 0.103 RESID 26 (S): C 173.704 173.704 173.933 -0.229 RESID 26 (S): CA 57.727 57.727 58.268 -0.541 RESID 26 (S): CB 65.099 65.099 63.101 1.998 RESID 26 (S): H 8.071 8.071 8.061 0.010 RESID 27 (G): N 108.224 108.224 110.389 -2.165 RESID 27 (G): C 175.321 175.321 175.449 -0.128 RESID 27 (G): CA 45.163 45.163 44.175 0.987 RESID 27 (G): H 8.433 8.433 8.043 0.390 RESID 28 (L): N 122.251 122.251 120.952 1.299 RESID 28 (L): HA 4.249 4.249 4.165 0.084 RESID 28 (L): C 178.691 178.691 178.084 0.607 RESID 28 (L): CA 56.793 56.793 56.757 0.036 RESID 28 (L): CB 42.183 42.183 42.033 0.150 RESID 28 (L): H 8.752 8.752 8.526 0.226 RESID 29 (S): N 113.375 113.375 112.416 0.959 RESID 29 (S): HA 4.440 4.440 4.555 -0.115 RESID 29 (S): C 173.707 173.707 174.115 -0.408 RESID 29 (S): CA 57.782 57.782 57.367 0.415 RESID 29 (S): CB 63.353 63.353 62.620 0.733 RESID 29 (S): H 8.397 8.397 8.022 0.375 RESID 30 (A): N 124.539 124.539 124.266 0.273 RESID 30 (A): HA 3.912 3.912 4.099 -0.187 RESID 30 (A): C 178.198 178.198 178.553 -0.355 RESID 30 (A): CA 53.576 53.576 53.718 -0.142 RESID 30 (A): CB 18.422 18.422 18.957 -0.535 RESID 30 (A): H 7.623 7.623 7.235 0.388 RESID 31 (G): N 109.642 109.642 106.469 3.173 RESID 31 (G): C 174.534 174.534 173.540 0.994 RESID 31 (G): CA 45.242 45.242 44.861 0.382 RESID 31 (G): H 8.713 8.713 8.633 0.080 RESID 32 (H): N 119.677 119.677 118.741 0.936 RESID 32 (H): HA 4.564 4.564 4.836 -0.272 RESID 32 (H): C 174.544 174.544 173.571 0.973 RESID 32 (H): CA 56.416 56.416 54.825 1.591 RESID 32 (H): CB 29.586 29.586 31.875 -2.289 RESID 32 (H): H 8.304 8.304 7.932 0.372 RESID 33 (R): N 124.677 124.677 119.082 5.595 RESID 33 (R): HA 4.605 4.605 4.602 0.003 RESID 33 (R): C 174.869 174.869 174.682 0.187 RESID 33 (R): CA 55.762 55.762 55.428 0.334 RESID 33 (R): CB 31.200 31.200 32.096 -0.896 RESID 33 (R): H 8.731 8.731 8.410 0.321 RESID 34 (D): N 124.378 124.378 123.391 0.987 RESID 34 (D): HA 4.876 4.876 4.913 -0.037 RESID 34 (D): C 174.057 174.057 174.616 -0.559 RESID 34 (D): CA 54.045 54.045 53.161 0.884 RESID 34 (D): CB 43.852 43.852 43.827 0.025 RESID 34 (D): H 8.387 8.387 8.846 -0.459 RESID 35 (V): N 121.095 121.095 122.988 -1.893 RESID 35 (V): HA 4.750 4.750 4.897 -0.147 RESID 35 (V): C 173.600 173.600 174.370 -0.770 RESID 35 (V): CA 61.357 61.357 61.038 0.320 RESID 35 (V): CB 34.078 34.078 34.165 -0.087 RESID 35 (V): H 8.023 8.023 8.280 -0.257 RESID 36 (F): N 122.163 122.163 123.052 -0.889 RESID 36 (F): HA 5.598 5.598 4.732 0.866 RESID 36 (F): C 174.164 174.164 174.167 -0.003 RESID 36 (F): CA 54.708 54.708 56.341 -1.633 RESID 36 (F): CB 43.978 43.978 42.605 1.373 RESID 36 (F): H 8.710 8.710 8.338 0.372 RESID 37 (Y): N 116.406 116.406 118.073 -1.667 RESID 37 (Y): HA 5.687 5.687 4.903 0.784 RESID 37 (Y): C 174.694 174.694 174.136 0.558 RESID 37 (Y): CA 56.864 56.864 56.014 0.850 RESID 37 (Y): CB 43.477 43.477 40.886 2.591 RESID 37 (Y): H 8.552 8.552 8.006 0.546 RESID 38 (Y): N 118.594 118.594 119.197 -0.603 RESID 38 (Y): HA 5.744 5.744 5.132 0.612 RESID 38 (Y): C 175.481 175.481 175.212 0.269 RESID 38 (Y): CA 55.950 55.950 56.206 -0.256 RESID 38 (Y): CB 42.287 42.287 41.887 0.400 RESID 38 (Y): H 9.445 9.445 9.104 0.341 RESID 39 (S): N 118.327 118.327 117.169 1.158 RESID 39 (S): HA 2.098 2.098 3.892 -1.794 RESID 39 (S): C 174.399 174.399 174.213 0.186 RESID 39 (S): CA 55.375 55.375 54.368 1.007 RESID 39 (S): CB 62.873 62.873 62.981 -0.108 RESID 39 (S): H 8.808 8.808 8.160 0.648 RESID 41 (S): HA 4.452 4.452 4.417 0.035 RESID 41 (S): C 174.963 174.963 175.509 -0.546 RESID 41 (S): CA 57.861 57.861 58.635 -0.774 RESID 41 (S): CB 63.763 63.763 63.696 0.067 RESID 42 (G): N 111.741 111.741 109.653 2.088 RESID 42 (G): C 173.938 173.938 173.766 0.172 RESID 42 (G): CA 45.429 45.429 45.179 0.250 RESID 42 (G): H 8.292 8.292 8.055 0.237 RESID 43 (K): N 122.381 122.381 122.458 -0.077 RESID 43 (K): HA 4.091 4.091 4.272 -0.181 RESID 43 (K): C 174.049 174.049 175.980 -1.931 RESID 43 (K): CA 56.509 56.509 56.263 0.246 RESID 43 (K): CB 32.790 32.790 32.722 0.068 RESID 43 (K): H 7.361 7.361 7.645 -0.284 RESID 44 (K): N 125.831 125.831 125.775 0.056 RESID 44 (K): HA 4.494 4.494 5.311 -0.817 RESID 44 (K): C 175.970 175.970 176.030 -0.060 RESID 44 (K): CA 55.709 55.709 55.205 0.504 RESID 44 (K): CB 35.640 35.640 33.526 2.114 RESID 44 (K): H 8.078 8.078 8.371 -0.293 RESID 45 (F): N 124.636 124.636 120.637 3.999 RESID 45 (F): HA 4.782 4.782 4.876 -0.094 RESID 45 (F): C 176.205 176.205 174.076 2.129 RESID 45 (F): CA 57.953 57.953 56.285 1.668 RESID 45 (F): CB 42.976 42.976 41.409 1.567 RESID 45 (F): H 9.707 9.707 7.963 1.744 RESID 46 (R): N 117.959 117.959 122.716 -4.757 RESID 46 (R): HA 5.400 5.400 4.772 0.628 RESID 46 (R): C 175.059 175.059 174.932 0.127 RESID 46 (R): CA 55.322 55.322 55.899 -0.577 RESID 46 (R): CB 33.383 33.383 30.267 3.115 RESID 46 (R): H 9.430 9.430 8.826 0.604 RESID 47 (S): N 115.115 115.115 116.463 -1.348 RESID 47 (S): HA 4.069 4.069 4.545 -0.476 RESID 47 (S): C 172.762 172.762 174.659 -1.897 RESID 47 (S): CA 56.797 56.797 57.261 -0.464 RESID 47 (S): CB 66.892 66.892 65.130 1.762 RESID 47 (S): H 7.926 7.926 8.047 -0.121 RESID 48 (K): N 122.914 122.914 128.512 -5.598 RESID 48 (K): HA 4.099 4.099 4.189 -0.090 RESID 48 (K): CA 61.570 61.570 60.423 1.147 RESID 48 (K): CB 30.250 30.250 30.646 -0.396 RESID 48 (K): H 8.994 8.994 8.601 0.393 RESID 49 (P): HA 4.384 4.384 4.152 0.232 RESID 49 (P): C 179.505 179.505 178.969 0.536 RESID 49 (P): CA 66.262 66.262 65.869 0.393 RESID 49 (P): CB 31.254 31.254 31.097 0.157 RESID 50 (Q): N 116.141 116.141 118.243 -2.102 RESID 50 (Q): HA 4.159 4.159 4.056 0.103 RESID 50 (Q): C 179.539 179.539 178.322 1.217 RESID 50 (Q): CA 59.213 59.213 58.911 0.302 RESID 50 (Q): CB 29.365 29.365 28.580 0.785 RESID 50 (Q): H 7.333 7.333 8.134 -0.801 RESID 51 (L): N 122.318 122.318 120.483 1.835 RESID 51 (L): HA 3.812 3.812 3.868 -0.056 RESID 51 (L): C 177.948 177.948 178.106 -0.158 RESID 51 (L): CA 58.144 58.144 57.414 0.730 RESID 51 (L): CB 43.451 43.451 41.848 1.603 RESID 51 (L): H 7.957 7.957 7.598 0.359 RESID 52 (A): N 120.627 120.627 121.570 -0.943 RESID 52 (A): HA 3.910 3.910 3.877 0.033 RESID 52 (A): C 181.360 181.360 179.146 2.214 RESID 52 (A): CA 54.894 54.894 55.067 -0.173 RESID 52 (A): CB 18.186 18.186 18.323 -0.137 RESID 52 (A): H 9.134 9.134 7.956 1.178 RESID 53 (R): N 118.087 118.087 119.046 -0.959 RESID 53 (R): HA 4.110 4.110 3.914 0.196 RESID 53 (R): C 178.186 178.186 178.358 -0.172 RESID 53 (R): CA 59.296 59.296 59.312 -0.016 RESID 53 (R): CB 30.555 30.555 30.220 0.335 RESID 53 (R): H 8.095 8.095 7.731 0.364 RESID 54 (Y): N 119.692 119.692 119.660 0.032 RESID 54 (Y): HA 4.377 4.377 4.232 0.145 RESID 54 (Y): C 177.809 177.809 178.375 -0.566 RESID 54 (Y): CA 61.342 61.342 61.167 0.174 RESID 54 (Y): CB 40.399 40.399 38.726 1.673 RESID 54 (Y): H 7.584 7.584 7.703 -0.119 RESID 55 (L): N 117.313 117.313 118.004 -0.691 RESID 55 (L): HA 4.155 4.155 4.225 -0.070 RESID 55 (L): C 178.784 178.784 178.935 -0.151 RESID 55 (L): CA 55.788 55.788 55.331 0.457 RESID 55 (L): CB 42.783 42.783 40.198 2.585 RESID 55 (L): H 8.279 8.279 8.612 -0.333 RESID 56 (G): N 108.526 108.526 108.665 -0.139 RESID 56 (G): C 174.749 174.749 175.258 -0.509 RESID 56 (G): CA 46.751 46.751 46.850 -0.099 RESID 56 (G): H 7.911 7.911 8.144 -0.233 RESID 57 (G): N 109.514 109.514 106.620 2.894 RESID 57 (G): C 175.034 175.034 174.648 0.386 RESID 57 (G): CA 45.648 45.648 44.912 0.736 RESID 57 (G): H 8.644 8.644 7.690 0.954 RESID 58 (S): N 114.666 114.666 115.968 -1.302 RESID 58 (S): HA 4.355 4.355 4.555 -0.200 RESID 58 (S): C 173.748 173.748 174.230 -0.482 RESID 58 (S): CA 60.013 60.013 58.523 1.490 RESID 58 (S): CB 64.173 64.173 64.698 -0.525 RESID 58 (S): H 8.058 8.058 7.617 0.441 RESID 59 (M): N 118.467 118.467 119.364 -0.897 RESID 59 (M): HA 4.475 4.475 4.506 -0.031 RESID 59 (M): C 172.909 172.909 173.020 -0.111 RESID 59 (M): CA 56.185 56.185 56.231 -0.046 RESID 59 (M): CB 35.552 35.552 35.393 0.159 RESID 59 (M): H 7.442 7.442 8.150 -0.708 RESID 60 (D): N 121.779 121.779 122.151 -0.372 RESID 60 (D): HA 4.694 4.694 4.828 -0.134 RESID 60 (D): C 176.867 176.867 176.117 0.750 RESID 60 (D): CA 53.281 53.281 54.352 -1.071 RESID 60 (D): CB 40.980 40.980 40.619 0.361 RESID 60 (D): H 8.401 8.401 8.627 -0.226 RESID 61 (L): N 126.474 126.474 125.076 1.398 RESID 61 (L): HA 4.394 4.394 4.570 -0.176 RESID 61 (L): C 178.536 178.536 177.397 1.139 RESID 61 (L): CA 54.039 54.039 54.924 -0.885 RESID 61 (L): CB 41.613 41.613 42.636 -1.023 RESID 61 (L): H 9.015 9.015 8.415 0.600 RESID 62 (S): N 120.014 120.014 116.103 3.911 RESID 62 (S): HA 4.125 4.125 4.193 -0.068 RESID 62 (S): C 176.669 176.669 175.416 1.253 RESID 62 (S): CA 63.345 63.345 60.980 2.365 RESID 62 (S): CB 62.553 62.553 62.459 0.095 RESID 62 (S): H 8.871 8.871 8.477 0.394 RESID 63 (T): N 110.495 110.495 112.942 -2.447 RESID 63 (T): HA 4.510 4.510 4.386 0.124 RESID 63 (T): C 173.862 173.862 173.608 0.254 RESID 63 (T): CA 61.006 61.006 61.843 -0.837 RESID 63 (T): CB 67.976 67.976 68.173 -0.197 RESID 63 (T): H 8.363 8.363 7.983 0.380 RESID 64 (F): N 123.605 123.605 124.138 -0.533 RESID 64 (F): HA 4.616 4.616 4.781 -0.165 RESID 64 (F): C 173.716 173.716 173.492 0.224 RESID 64 (F): CA 58.017 58.017 56.922 1.095 RESID 64 (F): CB 40.944 40.944 41.124 -0.180 RESID 64 (F): H 7.472 7.472 8.149 -0.677 RESID 65 (D): N 129.564 129.564 128.536 1.028 RESID 65 (D): HA 4.527 4.527 4.474 0.053 RESID 65 (D): C 173.973 173.973 175.646 -1.673 RESID 65 (D): CA 52.813 52.813 53.832 -1.019 RESID 65 (D): CB 41.948 41.948 40.867 1.081 RESID 65 (D): H 8.574 8.574 8.645 -0.071 RESID 66 (F): N 128.221 128.221 127.034 1.187 RESID 66 (F): HA 3.657 3.657 4.296 -0.639 RESID 66 (F): C 177.535 177.535 176.867 0.668 RESID 66 (F): CA 61.746 61.746 61.855 -0.109 RESID 66 (F): CB 41.242 41.242 39.995 1.246 RESID 66 (F): H 8.886 8.886 8.113 0.773 RESID 67 (R): N 116.246 116.246 116.615 -0.369 RESID 67 (R): HA 4.761 4.761 4.055 0.706 RESID 67 (R): C 178.024 178.024 178.012 0.012 RESID 67 (R): CA 59.661 59.661 59.335 0.326 RESID 67 (R): CB 29.729 29.729 29.685 0.044 RESID 67 (R): H 8.804 8.804 8.806 -0.002 RESID 68 (T): N 105.409 105.409 107.073 -1.664 RESID 68 (T): HA 4.199 4.199 4.272 -0.073 RESID 68 (T): C 176.417 176.417 175.345 1.072 RESID 68 (T): CA 62.233 62.233 61.935 0.298 RESID 68 (T): CB 71.221 71.221 69.367 1.854 RESID 68 (T): H 7.407 7.407 7.519 -0.112 RESID 69 (G): N 113.199 113.199 110.999 2.200 RESID 69 (G): CA 47.214 47.214 45.588 1.626 RESID 69 (G): H 8.344 8.344 7.887 0.457 RESID 70 (K): N 116.533 116.533 118.278 -1.745 RESID 70 (K): HA 4.398 4.398 4.721 -0.323 RESID 70 (K): C 175.022 175.022 174.901 0.121 RESID 70 (K): CA 54.613 54.613 53.938 0.675 RESID 70 (K): CB 35.075 35.075 35.768 -0.693 RESID 70 (K): H 6.887 6.887 7.106 -0.219 RESID 71 (M): N 119.590 119.590 123.255 -3.665 RESID 71 (M): HA 4.770 4.770 4.971 -0.201 RESID 71 (M): C 175.810 175.810 174.834 0.976 RESID 71 (M): CA 54.296 54.296 55.749 -1.453 RESID 71 (M): CB 32.118 32.118 33.753 -1.635 RESID 71 (M): H 8.423 8.423 8.738 -0.315 N HA C CA CB H RESID 3 (M): -1.307 0.039 -0.518 0.034 -0.453 0.358 RESID 4 (E): -0.781 -0.025 -0.298 0.480 0.070 -0.098 RESID 5 (R): 5.463 0.532 0.289 -0.724 1.811 -0.150 RESID 6 (K): -1.082 0.200 -0.328 1.890 3.082 0.588 RESID 7 (R): -4.575 0.836 -0.135 -0.302 1.937 -0.268 RESID 8 (W): -3.035 -0.112 1.062 2.073 2.538 0.615 RESID 9 (E): 0.598 -0.044 0.100 1.306 -1.488 0.212 RESID 10 (C): -1.246 0.280 -1.885 0.289 -1.424 -0.609 RESID 11 (P): ----- 0.282 -0.204 0.294 0.452 ----- RESID 12 (A): -0.246 -0.074 0.143 1.297 1.153 -0.599 RESID 13 (L): -5.069 -0.290 -1.243 -0.291 -1.460 0.024 RESID 14 (P): ----- 0.054 -1.560 -0.017 -0.675 ----- RESID 15 (Q): -0.221 0.193 0.192 0.485 0.637 -0.268 RESID 16 (G): 3.499 ----- 0.703 0.725 ----- 0.572 RESID 17 (W): -1.734 -0.509 1.493 1.893 -0.419 -0.486 RESID 18 (E): 0.924 0.414 0.089 -0.585 0.207 0.301 RESID 19 (R): 3.436 -0.048 0.056 0.184 0.965 0.865 RESID 20 (E): 7.637 0.238 -0.759 0.356 2.449 0.983 RESID 21 (E): 0.124 0.325 1.071 -0.860 0.546 0.535 RESID 22 (V): -1.644 0.193 -3.969 0.434 1.356 -0.041 RESID 23 (P): ----- 0.346 0.317 -0.953 0.057 ----- RESID 24 (R): 1.240 0.365 0.948 -0.538 2.586 0.638 RESID 25 (R): -1.844 0.212 -0.743 -1.067 0.816 0.547 RESID 26 (S): 1.509 0.103 -0.229 -0.541 1.998 0.010 RESID 27 (G): -2.165 ----- -0.128 0.987 ----- 0.390 RESID 28 (L): 1.299 0.084 0.607 0.036 0.150 0.226 RESID 29 (S): 0.959 -0.115 -0.408 0.415 0.733 0.375 RESID 30 (A): 0.273 -0.187 -0.355 -0.142 -0.535 0.388 RESID 31 (G): 3.173 ----- 0.994 0.382 ----- 0.080 RESID 32 (H): 0.936 -0.272 0.973 1.591 -2.289 0.372 RESID 33 (R): 5.595 0.003 0.187 0.334 -0.896 0.321 RESID 34 (D): 0.987 -0.037 -0.559 0.884 0.025 -0.459 RESID 35 (V): -1.893 -0.147 -0.770 0.320 -0.087 -0.257 RESID 36 (F): -0.889 0.866 -0.003 -1.633 1.373 0.372 RESID 37 (Y): -1.667 0.784 0.558 0.850 2.591 0.546 RESID 38 (Y): -0.603 0.612 0.269 -0.256 0.400 0.341 RESID 39 (S): 1.158 -1.794 0.186 1.007 -0.108 0.648 RESID 41 (S): ----- 0.035 -0.546 -0.774 0.067 ----- RESID 42 (G): 2.088 ----- 0.172 0.250 ----- 0.237 RESID 43 (K): -0.077 -0.181 -1.931 0.246 0.068 -0.284 RESID 44 (K): 0.056 -0.817 -0.060 0.504 2.114 -0.293 RESID 45 (F): 3.999 -0.094 2.129 1.668 1.567 1.744 RESID 46 (R): -4.757 0.628 0.127 -0.577 3.115 0.604 RESID 47 (S): -1.348 -0.476 -1.897 -0.464 1.762 -0.121 RESID 48 (K): -5.598 -0.090 ----- 1.147 -0.396 0.393 RESID 49 (P): ----- 0.232 0.536 0.393 0.157 ----- RESID 50 (Q): -2.102 0.103 1.217 0.302 0.785 -0.801 RESID 51 (L): 1.835 -0.056 -0.158 0.730 1.603 0.359 RESID 52 (A): -0.943 0.033 2.214 -0.173 -0.137 1.178 RESID 53 (R): -0.959 0.196 -0.172 -0.016 0.335 0.364 RESID 54 (Y): 0.032 0.145 -0.566 0.174 1.673 -0.119 RESID 55 (L): -0.691 -0.070 -0.151 0.457 2.585 -0.333 RESID 56 (G): -0.139 ----- -0.509 -0.099 ----- -0.233 RESID 57 (G): 2.894 ----- 0.386 0.736 ----- 0.954 RESID 58 (S): -1.302 -0.200 -0.482 1.490 -0.525 0.441 RESID 59 (M): -0.897 -0.031 -0.111 -0.046 0.159 -0.708 RESID 60 (D): -0.372 -0.134 0.750 -1.071 0.361 -0.226 RESID 61 (L): 1.398 -0.176 1.139 -0.885 -1.023 0.600 RESID 62 (S): 3.911 -0.068 1.253 2.365 0.095 0.394 RESID 63 (T): -2.447 0.124 0.254 -0.837 -0.197 0.380 RESID 64 (F): -0.533 -0.165 0.224 1.095 -0.180 -0.677 RESID 65 (D): 1.028 0.053 -1.673 -1.019 1.081 -0.071 RESID 66 (F): 1.187 -0.639 0.668 -0.109 1.246 0.773 RESID 67 (R): -0.369 0.706 0.012 0.326 0.044 -0.002 RESID 68 (T): -1.664 -0.073 1.072 0.298 1.854 -0.112 RESID 69 (G): 2.200 ----- ----- 1.626 ----- 0.457 RESID 70 (K): -1.745 -0.323 0.121 0.675 -0.693 -0.219 RESID 71 (M): -3.665 -0.201 0.976 -1.453 -1.635 -0.315 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 63 Average Difference: 0.003 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 75 Average Difference: -0.059 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 67 Average Difference: -0.033 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 69 Average Difference: -0.261 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 62 Average Difference: -0.556 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 63 Average Difference: -0.181 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.170 0.330 RESID 2 (S): C 174.803 174.803 174.002 0.801 RESID 2 (S): CA 58.624 58.624 58.791 -0.168 RESID 2 (S): CB 63.986 63.986 63.118 0.868 RESID 3 (M): N 122.348 122.348 119.119 3.229 RESID 3 (M): HA 4.546 4.546 4.425 0.121 RESID 3 (M): C 175.969 175.969 176.194 -0.225 RESID 3 (M): CA 55.560 55.560 55.346 0.214 RESID 3 (M): CB 32.667 32.667 33.236 -0.569 RESID 3 (M): H 8.636 8.636 7.688 0.949 RESID 4 (E): N 121.792 121.792 123.001 -1.209 RESID 4 (E): HA 4.303 4.303 4.373 -0.070 RESID 4 (E): C 175.884 175.884 175.853 0.031 RESID 4 (E): CA 56.531 56.531 55.860 0.671 RESID 4 (E): CB 30.594 30.594 30.641 -0.047 RESID 4 (E): H 8.337 8.337 8.492 -0.155 RESID 5 (R): N 122.592 122.592 123.238 -0.646 RESID 5 (R): HA 4.529 4.529 4.260 0.269 RESID 5 (R): C 175.556 175.556 176.672 -1.116 RESID 5 (R): CA 56.007 56.007 55.909 0.098 RESID 5 (R): CB 31.177 31.177 30.925 0.252 RESID 5 (R): H 8.319 8.319 8.486 -0.167 RESID 6 (K): N 123.750 123.750 123.614 0.136 RESID 6 (K): HA 4.405 4.405 3.988 0.417 RESID 6 (K): C 174.335 174.335 174.805 -0.470 RESID 6 (K): CA 55.587 55.587 56.400 -0.813 RESID 6 (K): CB 34.698 34.698 32.859 1.839 RESID 6 (K): H 8.372 8.372 8.368 0.004 RESID 7 (R): N 121.789 121.789 121.201 0.588 RESID 7 (R): HA 5.025 5.025 4.319 0.706 RESID 7 (R): C 174.998 174.998 173.803 1.195 RESID 7 (R): CA 54.877 54.877 54.624 0.252 RESID 7 (R): CB 33.085 33.085 33.107 -0.022 RESID 7 (R): H 7.894 7.894 7.676 0.218 RESID 8 (W): N 122.774 122.774 123.401 -0.627 RESID 8 (W): HA 4.971 4.971 4.902 0.069 RESID 8 (W): C 175.679 175.679 173.908 1.771 RESID 8 (W): CA 56.342 56.342 55.948 0.394 RESID 8 (W): CB 33.044 33.044 30.249 2.795 RESID 8 (W): H 9.002 9.002 8.585 0.417 RESID 9 (E): N 121.587 121.587 123.599 -2.012 RESID 9 (E): HA 4.474 4.474 4.763 -0.289 RESID 9 (E): C 176.133 176.133 176.026 0.107 RESID 9 (E): CA 57.487 57.487 55.041 2.446 RESID 9 (E): CB 30.254 30.254 31.082 -0.828 RESID 9 (E): H 8.879 8.879 8.743 0.136 RESID 10 (C): N 122.770 122.770 125.397 -2.627 RESID 10 (C): HA 5.225 5.225 4.994 0.231 RESID 10 (C): C 173.480 173.480 175.136 -1.656 RESID 10 (C): CA 56.051 56.051 54.944 1.107 RESID 10 (C): CB 28.275 28.275 28.366 -0.091 RESID 10 (C): H 8.351 8.351 8.824 -0.473 RESID 11 (P): HA 4.644 4.644 4.351 0.293 RESID 11 (P): C 176.160 176.160 177.010 -0.850 RESID 11 (P): CA 64.764 64.764 64.096 0.668 RESID 11 (P): CB 32.205 32.205 31.803 0.402 RESID 12 (A): N 118.459 118.459 119.220 -0.761 RESID 12 (A): HA 4.264 4.264 4.133 0.131 RESID 12 (A): C 176.998 176.998 177.495 -0.497 RESID 12 (A): CA 53.174 53.174 53.218 -0.044 RESID 12 (A): CB 20.196 20.196 19.001 1.195 RESID 12 (A): H 7.635 7.635 8.116 -0.481 RESID 13 (L): N 117.171 117.171 119.021 -1.850 RESID 13 (L): HA 4.315 4.315 4.450 -0.135 RESID 13 (L): C 173.277 173.277 174.649 -1.372 RESID 13 (L): CA 52.157 52.157 51.779 0.378 RESID 13 (L): CB 40.980 40.980 41.493 -0.513 RESID 13 (L): H 7.449 7.449 7.341 0.108 RESID 14 (P): HA 4.434 4.434 4.388 0.046 RESID 14 (P): C 174.999 174.999 176.212 -1.213 RESID 14 (P): CA 62.698 62.698 62.775 -0.077 RESID 14 (P): CB 31.811 31.811 32.089 -0.278 RESID 15 (Q): N 120.091 120.091 120.007 0.084 RESID 15 (Q): HA 4.149 4.149 3.900 0.249 RESID 15 (Q): C 177.099 177.099 177.147 -0.048 RESID 15 (Q): CA 58.333 58.333 57.074 1.259 RESID 15 (Q): CB 28.856 28.856 28.177 0.679 RESID 15 (Q): H 8.368 8.368 8.443 -0.075 RESID 16 (G): N 113.023 113.023 110.938 2.085 RESID 16 (G): C 174.735 174.735 174.369 0.366 RESID 16 (G): CA 45.293 45.293 44.652 0.641 RESID 16 (G): H 8.828 8.828 8.465 0.363 RESID 17 (W): N 121.152 121.152 122.322 -1.170 RESID 17 (W): HA 4.817 4.817 5.162 -0.345 RESID 17 (W): C 177.275 177.275 175.931 1.344 RESID 17 (W): CA 59.153 59.153 57.571 1.582 RESID 17 (W): CB 30.290 30.290 30.345 -0.055 RESID 17 (W): H 8.006 8.006 8.039 -0.033 RESID 18 (E): N 120.147 120.147 119.249 0.898 RESID 18 (E): HA 5.255 5.255 4.927 0.328 RESID 18 (E): C 174.373 174.373 174.574 -0.201 RESID 18 (E): CA 55.091 55.091 55.569 -0.478 RESID 18 (E): CB 35.375 35.375 34.979 0.396 RESID 18 (E): H 8.934 8.934 8.958 -0.024 RESID 19 (R): N 122.215 122.215 119.488 2.727 RESID 19 (R): HA 5.006 5.006 5.163 -0.158 RESID 19 (R): C 174.040 174.040 173.934 0.106 RESID 19 (R): CA 54.366 54.366 54.601 -0.235 RESID 19 (R): CB 34.890 34.890 34.172 0.718 RESID 19 (R): H 9.300 9.300 8.344 0.956 RESID 20 (E): N 127.885 127.885 118.982 8.903 RESID 20 (E): HA 5.285 5.285 4.659 0.626 RESID 20 (E): C 173.582 173.582 174.012 -0.430 RESID 20 (E): CA 54.454 54.454 54.413 0.041 RESID 20 (E): CB 36.572 36.572 32.676 3.896 RESID 20 (E): H 9.460 9.460 8.387 1.073 RESID 21 (E): N 123.590 123.590 121.745 1.845 RESID 21 (E): HA 5.318 5.318 4.556 0.761 RESID 21 (E): C 176.091 176.091 175.268 0.823 RESID 21 (E): CA 54.458 54.458 55.574 -1.116 RESID 21 (E): CB 32.852 32.852 31.876 0.976 RESID 21 (E): H 8.580 8.580 8.234 0.346 RESID 22 (V): N 123.718 123.718 122.921 0.797 RESID 22 (V): HA 4.768 4.768 4.548 0.220 RESID 22 (V): C 169.573 169.573 173.528 -3.955 RESID 22 (V): CA 58.989 58.989 58.669 0.320 RESID 22 (V): CB 35.259 35.259 34.492 0.767 RESID 22 (V): H 9.177 9.177 8.540 0.637 RESID 23 (P): HA 4.755 4.755 4.650 0.105 RESID 23 (P): C 176.679 176.679 176.374 0.305 RESID 23 (P): CA 62.464 62.464 62.197 0.267 RESID 23 (P): CB 32.098 32.098 32.234 -0.136 RESID 24 (R): N 123.629 123.629 123.323 0.306 RESID 24 (R): HA 4.488 4.488 4.265 0.223 RESID 24 (R): C 177.926 177.926 177.562 0.364 RESID 24 (R): CA 56.430 56.430 57.391 -0.961 RESID 24 (R): CB 30.988 30.988 30.896 0.092 RESID 24 (R): H 8.726 8.726 8.098 0.628 RESID 25 (R): N 124.327 124.327 120.669 3.658 RESID 25 (R): HA 4.343 4.343 4.440 -0.097 RESID 25 (R): C 176.213 176.213 176.104 0.109 RESID 25 (R): CA 57.470 57.470 56.267 1.204 RESID 25 (R): CB 31.208 31.208 31.256 -0.048 RESID 25 (R): H 9.070 9.070 8.607 0.463 RESID 26 (S): N 114.348 114.348 116.311 -1.963 RESID 26 (S): HA 4.652 4.652 4.702 -0.050 RESID 26 (S): C 173.704 173.704 173.867 -0.163 RESID 26 (S): CA 57.727 57.727 58.070 -0.343 RESID 26 (S): CB 65.099 65.099 63.333 1.766 RESID 26 (S): H 8.071 8.071 7.868 0.203 RESID 27 (G): N 108.224 108.224 112.502 -4.278 RESID 27 (G): C 175.321 175.321 174.836 0.485 RESID 27 (G): CA 45.163 45.163 45.171 -0.008 RESID 27 (G): H 8.433 8.433 7.917 0.516 RESID 28 (L): N 122.251 122.251 119.415 2.836 RESID 28 (L): HA 4.249 4.249 4.244 0.005 RESID 28 (L): C 178.691 178.691 177.243 1.448 RESID 28 (L): CA 56.793 56.793 56.401 0.392 RESID 28 (L): CB 42.183 42.183 42.260 -0.077 RESID 28 (L): H 8.752 8.752 8.470 0.282 RESID 29 (S): N 113.375 113.375 114.220 -0.845 RESID 29 (S): HA 4.440 4.440 4.492 -0.052 RESID 29 (S): C 173.707 173.707 174.336 -0.629 RESID 29 (S): CA 57.782 57.782 58.054 -0.272 RESID 29 (S): CB 63.353 63.353 62.899 0.454 RESID 29 (S): H 8.397 8.397 8.041 0.356 RESID 30 (A): N 124.539 124.539 122.512 2.027 RESID 30 (A): HA 3.912 3.912 3.908 0.004 RESID 30 (A): C 178.198 178.198 178.499 -0.301 RESID 30 (A): CA 53.576 53.576 53.691 -0.115 RESID 30 (A): CB 18.422 18.422 18.991 -0.569 RESID 30 (A): H 7.623 7.623 7.205 0.418 RESID 31 (G): N 109.642 109.642 111.550 -1.908 RESID 31 (G): C 174.534 174.534 174.311 0.223 RESID 31 (G): CA 45.242 45.242 44.965 0.277 RESID 31 (G): H 8.713 8.713 8.777 -0.064 RESID 32 (H): N 119.677 119.677 120.292 -0.615 RESID 32 (H): HA 4.564 4.564 4.834 -0.270 RESID 32 (H): C 174.544 174.544 174.253 0.291 RESID 32 (H): CA 56.416 56.416 55.054 1.362 RESID 32 (H): CB 29.586 29.586 31.003 -1.417 RESID 32 (H): H 8.304 8.304 7.637 0.667 RESID 33 (R): N 124.677 124.677 120.294 4.383 RESID 33 (R): HA 4.605 4.605 4.689 -0.084 RESID 33 (R): C 174.869 174.869 174.952 -0.083 RESID 33 (R): CA 55.762 55.762 54.745 1.018 RESID 33 (R): CB 31.200 31.200 32.125 -0.925 RESID 33 (R): H 8.731 8.731 8.512 0.219 RESID 34 (D): N 124.378 124.378 122.615 1.763 RESID 34 (D): HA 4.876 4.876 4.822 0.053 RESID 34 (D): C 174.057 174.057 174.453 -0.396 RESID 34 (D): CA 54.045 54.045 52.455 1.590 RESID 34 (D): CB 43.852 43.852 43.460 0.392 RESID 34 (D): H 8.387 8.387 8.532 -0.145 RESID 35 (V): N 121.095 121.095 121.700 -0.605 RESID 35 (V): HA 4.750 4.750 4.385 0.365 RESID 35 (V): C 173.600 173.600 174.283 -0.683 RESID 35 (V): CA 61.357 61.357 60.585 0.772 RESID 35 (V): CB 34.078 34.078 33.126 0.952 RESID 35 (V): H 8.023 8.023 8.262 -0.239 RESID 36 (F): N 122.163 122.163 122.173 -0.010 RESID 36 (F): HA 5.598 5.598 4.773 0.825 RESID 36 (F): C 174.164 174.164 173.918 0.246 RESID 36 (F): CA 54.708 54.708 56.187 -1.479 RESID 36 (F): CB 43.978 43.978 42.538 1.440 RESID 36 (F): H 8.710 8.710 8.350 0.360 RESID 37 (Y): N 116.406 116.406 117.543 -1.137 RESID 37 (Y): HA 5.687 5.687 4.841 0.846 RESID 37 (Y): C 174.694 174.694 174.023 0.671 RESID 37 (Y): CA 56.864 56.864 55.964 0.900 RESID 37 (Y): CB 43.477 43.477 40.716 2.761 RESID 37 (Y): H 8.552 8.552 8.132 0.420 RESID 38 (Y): N 118.594 118.594 120.183 -1.589 RESID 38 (Y): HA 5.744 5.744 5.345 0.399 RESID 38 (Y): C 175.481 175.481 175.740 -0.259 RESID 38 (Y): CA 55.950 55.950 56.296 -0.346 RESID 38 (Y): CB 42.287 42.287 41.410 0.877 RESID 38 (Y): H 9.445 9.445 9.401 0.044 RESID 39 (S): N 118.327 118.327 118.952 -0.625 RESID 39 (S): HA 2.098 2.098 4.000 -1.902 RESID 39 (S): C 174.399 174.399 174.218 0.181 RESID 39 (S): CA 55.375 55.375 55.729 -0.354 RESID 39 (S): CB 62.873 62.873 62.040 0.833 RESID 39 (S): H 8.808 8.808 8.250 0.558 RESID 41 (S): HA 4.452 4.452 4.432 0.020 RESID 41 (S): C 174.963 174.963 175.546 -0.583 RESID 41 (S): CA 57.861 57.861 58.012 -0.151 RESID 41 (S): CB 63.763 63.763 63.560 0.203 RESID 42 (G): N 111.741 111.741 110.854 0.887 RESID 42 (G): C 173.938 173.938 174.024 -0.086 RESID 42 (G): CA 45.429 45.429 45.413 0.016 RESID 42 (G): H 8.292 8.292 8.073 0.219 RESID 43 (K): N 122.381 122.381 121.882 0.499 RESID 43 (K): HA 4.091 4.091 4.293 -0.202 RESID 43 (K): C 174.049 174.049 175.985 -1.936 RESID 43 (K): CA 56.509 56.509 56.287 0.222 RESID 43 (K): CB 32.790 32.790 32.972 -0.182 RESID 43 (K): H 7.361 7.361 7.580 -0.219 RESID 44 (K): N 125.831 125.831 126.269 -0.438 RESID 44 (K): HA 4.494 4.494 5.277 -0.783 RESID 44 (K): C 175.970 175.970 175.933 0.037 RESID 44 (K): CA 55.709 55.709 55.148 0.561 RESID 44 (K): CB 35.640 35.640 33.318 2.322 RESID 44 (K): H 8.078 8.078 8.402 -0.324 RESID 45 (F): N 124.636 124.636 120.425 4.211 RESID 45 (F): HA 4.782 4.782 5.019 -0.237 RESID 45 (F): C 176.205 176.205 174.257 1.948 RESID 45 (F): CA 57.953 57.953 56.115 1.838 RESID 45 (F): CB 42.976 42.976 41.961 1.015 RESID 45 (F): H 9.707 9.707 7.921 1.786 RESID 46 (R): N 117.959 117.959 120.219 -2.260 RESID 46 (R): HA 5.400 5.400 4.802 0.598 RESID 46 (R): C 175.059 175.059 174.456 0.603 RESID 46 (R): CA 55.322 55.322 55.627 -0.305 RESID 46 (R): CB 33.383 33.383 30.486 2.897 RESID 46 (R): H 9.430 9.430 8.703 0.727 RESID 47 (S): N 115.115 115.115 116.071 -0.956 RESID 47 (S): HA 4.069 4.069 4.286 -0.217 RESID 47 (S): C 172.762 172.762 174.241 -1.479 RESID 47 (S): CA 56.797 56.797 57.266 -0.469 RESID 47 (S): CB 66.892 66.892 66.192 0.700 RESID 47 (S): H 7.926 7.926 7.942 -0.016 RESID 48 (K): N 122.914 122.914 126.018 -3.104 RESID 48 (K): HA 4.099 4.099 4.438 -0.339 RESID 48 (K): CA 61.570 61.570 59.212 2.357 RESID 48 (K): CB 30.250 30.250 30.442 -0.192 RESID 48 (K): H 8.994 8.994 8.591 0.403 RESID 49 (P): HA 4.384 4.384 4.252 0.132 RESID 49 (P): C 179.505 179.505 179.089 0.416 RESID 49 (P): CA 66.262 66.262 65.997 0.265 RESID 49 (P): CB 31.254 31.254 31.364 -0.110 RESID 50 (Q): N 116.141 116.141 116.972 -0.831 RESID 50 (Q): HA 4.159 4.159 4.195 -0.036 RESID 50 (Q): C 179.539 179.539 178.372 1.167 RESID 50 (Q): CA 59.213 59.213 58.796 0.417 RESID 50 (Q): CB 29.365 29.365 28.288 1.077 RESID 50 (Q): H 7.333 7.333 8.516 -1.183 RESID 51 (L): N 122.318 122.318 121.125 1.193 RESID 51 (L): HA 3.812 3.812 4.057 -0.245 RESID 51 (L): C 177.948 177.948 178.244 -0.296 RESID 51 (L): CA 58.144 58.144 57.782 0.362 RESID 51 (L): CB 43.451 43.451 41.986 1.465 RESID 51 (L): H 7.957 7.957 7.714 0.243 RESID 52 (A): N 120.627 120.627 121.096 -0.469 RESID 52 (A): HA 3.910 3.910 3.948 -0.038 RESID 52 (A): C 181.360 181.360 179.673 1.687 RESID 52 (A): CA 54.894 54.894 55.141 -0.247 RESID 52 (A): CB 18.186 18.186 18.604 -0.418 RESID 52 (A): H 9.134 9.134 8.699 0.435 RESID 53 (R): N 118.087 118.087 117.608 0.479 RESID 53 (R): HA 4.110 4.110 4.015 0.095 RESID 53 (R): C 178.186 178.186 178.601 -0.415 RESID 53 (R): CA 59.296 59.296 58.549 0.747 RESID 53 (R): CB 30.555 30.555 29.936 0.619 RESID 53 (R): H 8.095 8.095 8.083 0.012 RESID 54 (Y): N 119.692 119.692 119.380 0.312 RESID 54 (Y): HA 4.377 4.377 4.249 0.128 RESID 54 (Y): C 177.809 177.809 177.112 0.697 RESID 54 (Y): CA 61.342 61.342 61.190 0.152 RESID 54 (Y): CB 40.399 40.399 38.904 1.496 RESID 54 (Y): H 7.584 7.584 7.768 -0.184 RESID 55 (L): N 117.313 117.313 115.072 2.241 RESID 55 (L): HA 4.155 4.155 4.493 -0.338 RESID 55 (L): C 178.784 178.784 178.307 0.477 RESID 55 (L): CA 55.788 55.788 54.076 1.712 RESID 55 (L): CB 42.783 42.783 41.627 1.156 RESID 55 (L): H 8.279 8.279 7.701 0.578 RESID 56 (G): N 108.526 108.526 108.497 0.029 RESID 56 (G): C 174.749 174.749 174.844 -0.095 RESID 56 (G): CA 46.751 46.751 47.091 -0.340 RESID 56 (G): H 7.911 7.911 8.263 -0.352 RESID 57 (G): N 109.514 109.514 107.337 2.177 RESID 57 (G): C 175.034 175.034 175.481 -0.447 RESID 57 (G): CA 45.648 45.648 44.785 0.863 RESID 57 (G): H 8.644 8.644 7.921 0.723 RESID 58 (S): N 114.666 114.666 115.441 -0.775 RESID 58 (S): HA 4.355 4.355 4.217 0.138 RESID 58 (S): C 173.748 173.748 174.689 -0.941 RESID 58 (S): CA 60.013 60.013 60.226 -0.213 RESID 58 (S): CB 64.173 64.173 63.627 0.546 RESID 58 (S): H 8.058 8.058 8.043 0.015 RESID 59 (M): N 118.467 118.467 117.802 0.665 RESID 59 (M): HA 4.475 4.475 4.501 -0.026 RESID 59 (M): C 172.909 172.909 173.327 -0.418 RESID 59 (M): CA 56.185 56.185 55.160 1.025 RESID 59 (M): CB 35.552 35.552 36.577 -1.025 RESID 59 (M): H 7.442 7.442 8.034 -0.592 RESID 60 (D): N 121.779 121.779 121.286 0.493 RESID 60 (D): HA 4.694 4.694 4.716 -0.022 RESID 60 (D): C 176.867 176.867 175.850 1.017 RESID 60 (D): CA 53.281 53.281 53.631 -0.350 RESID 60 (D): CB 40.980 40.980 40.717 0.263 RESID 60 (D): H 8.401 8.401 8.563 -0.162 RESID 61 (L): N 126.474 126.474 126.653 -0.179 RESID 61 (L): HA 4.394 4.394 4.628 -0.234 RESID 61 (L): C 178.536 178.536 177.972 0.564 RESID 61 (L): CA 54.039 54.039 54.145 -0.106 RESID 61 (L): CB 41.613 41.613 41.904 -0.291 RESID 61 (L): H 9.015 9.015 8.645 0.370 RESID 62 (S): N 120.014 120.014 117.008 3.006 RESID 62 (S): HA 4.125 4.125 4.182 -0.057 RESID 62 (S): C 176.669 176.669 175.480 1.189 RESID 62 (S): CA 63.345 63.345 61.337 2.008 RESID 62 (S): CB 62.553 62.553 63.463 -0.910 RESID 62 (S): H 8.871 8.871 8.553 0.318 RESID 63 (T): N 110.495 110.495 110.753 -0.258 RESID 63 (T): HA 4.510 4.510 4.386 0.124 RESID 63 (T): C 173.862 173.862 173.990 -0.128 RESID 63 (T): CA 61.006 61.006 61.652 -0.646 RESID 63 (T): CB 67.976 67.976 68.906 -0.930 RESID 63 (T): H 8.363 8.363 7.846 0.517 RESID 64 (F): N 123.605 123.605 124.646 -1.041 RESID 64 (F): HA 4.616 4.616 4.628 -0.012 RESID 64 (F): C 173.716 173.716 173.538 0.178 RESID 64 (F): CA 58.017 58.017 57.084 0.933 RESID 64 (F): CB 40.944 40.944 40.807 0.137 RESID 64 (F): H 7.472 7.472 8.578 -1.106 RESID 65 (D): N 129.564 129.564 129.176 0.388 RESID 65 (D): HA 4.527 4.527 4.492 0.035 RESID 65 (D): C 173.973 173.973 175.184 -1.211 RESID 65 (D): CA 52.813 52.813 53.866 -1.053 RESID 65 (D): CB 41.948 41.948 41.586 0.362 RESID 65 (D): H 8.574 8.574 8.323 0.251 RESID 66 (F): N 128.221 128.221 126.317 1.904 RESID 66 (F): HA 3.657 3.657 4.180 -0.523 RESID 66 (F): C 177.535 177.535 177.015 0.520 RESID 66 (F): CA 61.746 61.746 61.731 0.015 RESID 66 (F): CB 41.242 41.242 39.882 1.360 RESID 66 (F): H 8.886 8.886 8.552 0.334 RESID 67 (R): N 116.246 116.246 118.819 -2.573 RESID 67 (R): HA 4.761 4.761 4.005 0.756 RESID 67 (R): C 178.024 178.024 177.226 0.798 RESID 67 (R): CA 59.661 59.661 58.943 0.718 RESID 67 (R): CB 29.729 29.729 29.378 0.351 RESID 67 (R): H 8.804 8.804 8.719 0.085 RESID 68 (T): N 105.409 105.409 106.393 -0.984 RESID 68 (T): HA 4.199 4.199 4.207 -0.008 RESID 68 (T): C 176.417 176.417 174.601 1.816 RESID 68 (T): CA 62.233 62.233 61.598 0.635 RESID 68 (T): CB 71.221 71.221 69.657 1.564 RESID 68 (T): H 7.407 7.407 7.733 -0.326 RESID 69 (G): N 113.199 113.199 110.752 2.447 RESID 69 (G): CA 47.214 47.214 45.687 1.527 RESID 69 (G): H 8.344 8.344 7.728 0.616 RESID 70 (K): N 116.533 116.533 118.655 -2.122 RESID 70 (K): HA 4.398 4.398 4.583 -0.185 RESID 70 (K): C 175.022 175.022 174.978 0.044 RESID 70 (K): CA 54.613 54.613 53.975 0.638 RESID 70 (K): CB 35.075 35.075 35.596 -0.521 RESID 70 (K): H 6.887 6.887 7.020 -0.133 RESID 71 (M): N 119.590 119.590 123.124 -3.534 RESID 71 (M): HA 4.770 4.770 4.834 -0.064 RESID 71 (M): C 175.810 175.810 174.929 0.881 RESID 71 (M): CA 54.296 54.296 55.859 -1.563 RESID 71 (M): CB 32.118 32.118 33.585 -1.467 RESID 71 (M): H 8.423 8.423 8.683 -0.260 N HA C CA CB H RESID 3 (M): 3.229 0.121 -0.225 0.214 -0.569 0.949 RESID 4 (E): -1.209 -0.070 0.031 0.671 -0.047 -0.155 RESID 5 (R): -0.646 0.269 -1.116 0.098 0.252 -0.167 RESID 6 (K): 0.136 0.417 -0.470 -0.813 1.839 0.004 RESID 7 (R): 0.588 0.706 1.195 0.252 -0.022 0.218 RESID 8 (W): -0.627 0.069 1.771 0.394 2.795 0.417 RESID 9 (E): -2.012 -0.289 0.107 2.446 -0.828 0.136 RESID 10 (C): -2.627 0.231 -1.656 1.107 -0.091 -0.473 RESID 11 (P): ----- 0.293 -0.850 0.668 0.402 ----- RESID 12 (A): -0.761 0.131 -0.497 -0.044 1.195 -0.481 RESID 13 (L): -1.850 -0.135 -1.372 0.378 -0.513 0.108 RESID 14 (P): ----- 0.046 -1.213 -0.077 -0.278 ----- RESID 15 (Q): 0.084 0.249 -0.048 1.259 0.679 -0.075 RESID 16 (G): 2.085 ----- 0.366 0.641 ----- 0.363 RESID 17 (W): -1.170 -0.345 1.344 1.582 -0.055 -0.033 RESID 18 (E): 0.898 0.328 -0.201 -0.478 0.396 -0.024 RESID 19 (R): 2.727 -0.158 0.106 -0.235 0.718 0.956 RESID 20 (E): 8.903 0.626 -0.430 0.041 3.896 1.073 RESID 21 (E): 1.845 0.761 0.823 -1.116 0.976 0.346 RESID 22 (V): 0.797 0.220 -3.955 0.320 0.767 0.637 RESID 23 (P): ----- 0.105 0.305 0.267 -0.136 ----- RESID 24 (R): 0.306 0.223 0.364 -0.961 0.092 0.628 RESID 25 (R): 3.658 -0.097 0.109 1.204 -0.048 0.463 RESID 26 (S): -1.963 -0.050 -0.163 -0.343 1.766 0.203 RESID 27 (G): -4.278 ----- 0.485 -0.008 ----- 0.516 RESID 28 (L): 2.836 0.005 1.448 0.392 -0.077 0.282 RESID 29 (S): -0.845 -0.052 -0.629 -0.272 0.454 0.356 RESID 30 (A): 2.027 0.004 -0.301 -0.115 -0.569 0.418 RESID 31 (G): -1.908 ----- 0.223 0.277 ----- -0.064 RESID 32 (H): -0.615 -0.270 0.291 1.362 -1.417 0.667 RESID 33 (R): 4.383 -0.084 -0.083 1.018 -0.925 0.219 RESID 34 (D): 1.763 0.053 -0.396 1.590 0.392 -0.145 RESID 35 (V): -0.605 0.365 -0.683 0.772 0.952 -0.239 RESID 36 (F): -0.010 0.825 0.246 -1.479 1.440 0.360 RESID 37 (Y): -1.137 0.846 0.671 0.900 2.761 0.420 RESID 38 (Y): -1.589 0.399 -0.259 -0.346 0.877 0.044 RESID 39 (S): -0.625 -1.902 0.181 -0.354 0.833 0.558 RESID 41 (S): ----- 0.020 -0.583 -0.151 0.203 ----- RESID 42 (G): 0.887 ----- -0.086 0.016 ----- 0.219 RESID 43 (K): 0.499 -0.202 -1.936 0.222 -0.182 -0.219 RESID 44 (K): -0.438 -0.783 0.037 0.561 2.322 -0.324 RESID 45 (F): 4.211 -0.237 1.948 1.838 1.015 1.786 RESID 46 (R): -2.260 0.598 0.603 -0.305 2.897 0.727 RESID 47 (S): -0.956 -0.217 -1.479 -0.469 0.700 -0.016 RESID 48 (K): -3.104 -0.339 ----- 2.357 -0.192 0.403 RESID 49 (P): ----- 0.132 0.416 0.265 -0.110 ----- RESID 50 (Q): -0.831 -0.036 1.167 0.417 1.077 -1.183 RESID 51 (L): 1.193 -0.245 -0.296 0.362 1.465 0.243 RESID 52 (A): -0.469 -0.038 1.687 -0.247 -0.418 0.435 RESID 53 (R): 0.479 0.095 -0.415 0.747 0.619 0.012 RESID 54 (Y): 0.312 0.128 0.697 0.152 1.496 -0.184 RESID 55 (L): 2.241 -0.338 0.477 1.712 1.156 0.578 RESID 56 (G): 0.029 ----- -0.095 -0.340 ----- -0.352 RESID 57 (G): 2.177 ----- -0.447 0.863 ----- 0.723 RESID 58 (S): -0.775 0.138 -0.941 -0.213 0.546 0.015 RESID 59 (M): 0.665 -0.026 -0.418 1.025 -1.025 -0.592 RESID 60 (D): 0.493 -0.022 1.017 -0.350 0.263 -0.162 RESID 61 (L): -0.179 -0.234 0.564 -0.106 -0.291 0.370 RESID 62 (S): 3.006 -0.057 1.189 2.008 -0.910 0.318 RESID 63 (T): -0.258 0.124 -0.128 -0.646 -0.930 0.517 RESID 64 (F): -1.041 -0.012 0.178 0.933 0.137 -1.106 RESID 65 (D): 0.388 0.035 -1.211 -1.053 0.362 0.251 RESID 66 (F): 1.904 -0.523 0.520 0.015 1.360 0.334 RESID 67 (R): -2.573 0.756 0.798 0.718 0.351 0.085 RESID 68 (T): -0.984 -0.008 1.816 0.635 1.564 -0.326 RESID 69 (G): 2.447 ----- ----- 1.527 ----- 0.616 RESID 70 (K): -2.122 -0.185 0.044 0.638 -0.521 -0.133 RESID 71 (M): -3.534 -0.064 0.881 -1.563 -1.467 -0.260 DATA CS_STAT_INFO N RMS: 2.173 ppm Count: 63 Average Difference: -0.209 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 75 Average Difference: -0.066 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 67 Average Difference: -0.035 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 69 Average Difference: -0.328 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 62 Average Difference: -0.488 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 63 Average Difference: -0.179 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.073 0.427 RESID 2 (S): C 174.803 174.803 173.550 1.253 RESID 2 (S): CA 58.624 58.624 59.993 -1.369 RESID 2 (S): CB 63.986 63.986 63.317 0.669 RESID 3 (M): N 122.348 122.348 122.130 0.218 RESID 3 (M): HA 4.546 4.546 4.442 0.104 RESID 3 (M): C 175.969 175.969 176.227 -0.258 RESID 3 (M): CA 55.560 55.560 54.910 0.650 RESID 3 (M): CB 32.667 32.667 31.790 0.877 RESID 3 (M): H 8.636 8.636 7.845 0.791 RESID 4 (E): N 121.792 121.792 123.614 -1.822 RESID 4 (E): HA 4.303 4.303 4.376 -0.073 RESID 4 (E): C 175.884 175.884 175.910 -0.026 RESID 4 (E): CA 56.531 56.531 55.887 0.644 RESID 4 (E): CB 30.594 30.594 29.813 0.781 RESID 4 (E): H 8.337 8.337 8.632 -0.295 RESID 5 (R): N 122.592 122.592 119.921 2.671 RESID 5 (R): HA 4.529 4.529 4.308 0.221 RESID 5 (R): C 175.556 175.556 176.704 -1.148 RESID 5 (R): CA 56.007 56.007 55.849 0.158 RESID 5 (R): CB 31.177 31.177 30.288 0.889 RESID 5 (R): H 8.319 8.319 7.703 0.616 RESID 6 (K): N 123.750 123.750 123.669 0.081 RESID 6 (K): HA 4.405 4.405 4.071 0.334 RESID 6 (K): C 174.335 174.335 175.529 -1.194 RESID 6 (K): CA 55.587 55.587 55.712 -0.125 RESID 6 (K): CB 34.698 34.698 33.381 1.317 RESID 6 (K): H 8.372 8.372 8.012 0.360 RESID 7 (R): N 121.789 121.789 118.783 3.006 RESID 7 (R): HA 5.025 5.025 4.313 0.712 RESID 7 (R): C 174.998 174.998 174.562 0.436 RESID 7 (R): CA 54.877 54.877 54.753 0.124 RESID 7 (R): CB 33.085 33.085 32.978 0.107 RESID 7 (R): H 7.894 7.894 7.554 0.340 RESID 8 (W): N 122.774 122.774 124.306 -1.532 RESID 8 (W): HA 4.971 4.971 4.895 0.076 RESID 8 (W): C 175.679 175.679 175.553 0.126 RESID 8 (W): CA 56.342 56.342 55.691 0.651 RESID 8 (W): CB 33.044 33.044 30.751 2.293 RESID 8 (W): H 9.002 9.002 8.193 0.809 RESID 9 (E): N 121.587 121.587 122.715 -1.128 RESID 9 (E): HA 4.474 4.474 4.846 -0.372 RESID 9 (E): C 176.133 176.133 176.066 0.067 RESID 9 (E): CA 57.487 57.487 55.948 1.539 RESID 9 (E): CB 30.254 30.254 31.419 -1.165 RESID 9 (E): H 8.879 8.879 8.925 -0.046 RESID 10 (C): N 122.770 122.770 118.975 3.795 RESID 10 (C): HA 5.225 5.225 5.077 0.148 RESID 10 (C): C 173.480 173.480 174.831 -1.351 RESID 10 (C): CA 56.051 56.051 55.170 0.881 RESID 10 (C): CB 28.275 28.275 29.934 -1.659 RESID 10 (C): H 8.351 8.351 8.810 -0.459 RESID 11 (P): HA 4.644 4.644 4.507 0.137 RESID 11 (P): C 176.160 176.160 177.049 -0.889 RESID 11 (P): CA 64.764 64.764 64.072 0.692 RESID 11 (P): CB 32.205 32.205 31.892 0.314 RESID 12 (A): N 118.459 118.459 119.567 -1.108 RESID 12 (A): HA 4.264 4.264 4.346 -0.082 RESID 12 (A): C 176.998 176.998 177.224 -0.226 RESID 12 (A): CA 53.174 53.174 52.458 0.716 RESID 12 (A): CB 20.196 20.196 19.159 1.037 RESID 12 (A): H 7.635 7.635 8.118 -0.483 RESID 13 (L): N 117.171 117.171 120.540 -3.369 RESID 13 (L): HA 4.315 4.315 4.678 -0.363 RESID 13 (L): C 173.277 173.277 174.656 -1.379 RESID 13 (L): CA 52.157 52.157 52.072 0.085 RESID 13 (L): CB 40.980 40.980 41.628 -0.648 RESID 13 (L): H 7.449 7.449 7.421 0.028 RESID 14 (P): HA 4.434 4.434 4.377 0.057 RESID 14 (P): C 174.999 174.999 176.143 -1.144 RESID 14 (P): CA 62.698 62.698 62.906 -0.208 RESID 14 (P): CB 31.811 31.811 32.387 -0.576 RESID 15 (Q): N 120.091 120.091 121.097 -1.006 RESID 15 (Q): HA 4.149 4.149 4.054 0.095 RESID 15 (Q): C 177.099 177.099 177.229 -0.130 RESID 15 (Q): CA 58.333 58.333 57.556 0.777 RESID 15 (Q): CB 28.856 28.856 28.277 0.579 RESID 15 (Q): H 8.368 8.368 8.615 -0.247 RESID 16 (G): N 113.023 113.023 109.855 3.168 RESID 16 (G): C 174.735 174.735 174.082 0.653 RESID 16 (G): CA 45.293 45.293 44.701 0.592 RESID 16 (G): H 8.828 8.828 8.875 -0.047 RESID 17 (W): N 121.152 121.152 123.067 -1.915 RESID 17 (W): HA 4.817 4.817 5.356 -0.539 RESID 17 (W): C 177.275 177.275 175.429 1.846 RESID 17 (W): CA 59.153 59.153 57.216 1.937 RESID 17 (W): CB 30.290 30.290 30.375 -0.085 RESID 17 (W): H 8.006 8.006 7.908 0.098 RESID 18 (E): N 120.147 120.147 118.877 1.270 RESID 18 (E): HA 5.255 5.255 4.965 0.290 RESID 18 (E): C 174.373 174.373 175.524 -1.151 RESID 18 (E): CA 55.091 55.091 54.743 0.348 RESID 18 (E): CB 35.375 35.375 34.620 0.755 RESID 18 (E): H 8.934 8.934 8.910 0.024 RESID 19 (R): N 122.215 122.215 118.921 3.294 RESID 19 (R): HA 5.006 5.006 4.740 0.266 RESID 19 (R): C 174.040 174.040 175.039 -0.999 RESID 19 (R): CA 54.366 54.366 54.145 0.221 RESID 19 (R): CB 34.890 34.890 33.752 1.138 RESID 19 (R): H 9.300 9.300 8.288 1.012 RESID 20 (E): N 127.885 127.885 120.284 7.601 RESID 20 (E): HA 5.285 5.285 4.624 0.661 RESID 20 (E): C 173.582 173.582 174.153 -0.571 RESID 20 (E): CA 54.454 54.454 55.109 -0.655 RESID 20 (E): CB 36.572 36.572 34.332 2.240 RESID 20 (E): H 9.460 9.460 8.232 1.228 RESID 21 (E): N 123.590 123.590 126.291 -2.701 RESID 21 (E): HA 5.318 5.318 4.748 0.570 RESID 21 (E): C 176.091 176.091 175.013 1.078 RESID 21 (E): CA 54.458 54.458 55.579 -1.121 RESID 21 (E): CB 32.852 32.852 32.489 0.363 RESID 21 (E): H 8.580 8.580 7.968 0.612 RESID 22 (V): N 123.718 123.718 126.722 -3.004 RESID 22 (V): HA 4.768 4.768 4.687 0.081 RESID 22 (V): C 169.573 169.573 173.579 -4.006 RESID 22 (V): CA 58.989 58.989 59.320 -0.331 RESID 22 (V): CB 35.259 35.259 33.859 1.400 RESID 22 (V): H 9.177 9.177 8.438 0.739 RESID 23 (P): HA 4.755 4.755 4.421 0.334 RESID 23 (P): C 176.679 176.679 175.758 0.921 RESID 23 (P): CA 62.464 62.464 62.884 -0.420 RESID 23 (P): CB 32.098 32.098 31.864 0.234 RESID 24 (R): N 123.629 123.629 124.239 -0.610 RESID 24 (R): HA 4.488 4.488 4.183 0.305 RESID 24 (R): C 177.926 177.926 176.898 1.028 RESID 24 (R): CA 56.430 56.430 57.689 -1.259 RESID 24 (R): CB 30.988 30.988 30.976 0.012 RESID 24 (R): H 8.726 8.726 8.147 0.579 RESID 25 (R): N 124.327 124.327 124.705 -0.378 RESID 25 (R): HA 4.343 4.343 4.505 -0.162 RESID 25 (R): C 176.213 176.213 176.285 -0.072 RESID 25 (R): CA 57.470 57.470 57.264 0.207 RESID 25 (R): CB 31.208 31.208 30.920 0.288 RESID 25 (R): H 9.070 9.070 8.918 0.152 RESID 26 (S): N 114.348 114.348 114.505 -0.157 RESID 26 (S): HA 4.652 4.652 4.552 0.100 RESID 26 (S): C 173.704 173.704 174.414 -0.710 RESID 26 (S): CA 57.727 57.727 58.339 -0.612 RESID 26 (S): CB 65.099 65.099 64.228 0.870 RESID 26 (S): H 8.071 8.071 8.163 -0.092 RESID 27 (G): N 108.224 108.224 110.175 -1.951 RESID 27 (G): C 175.321 175.321 175.765 -0.444 RESID 27 (G): CA 45.163 45.163 44.431 0.732 RESID 27 (G): H 8.433 8.433 7.824 0.609 RESID 28 (L): N 122.251 122.251 121.844 0.407 RESID 28 (L): HA 4.249 4.249 4.178 0.071 RESID 28 (L): C 178.691 178.691 177.839 0.852 RESID 28 (L): CA 56.793 56.793 56.913 -0.120 RESID 28 (L): CB 42.183 42.183 42.172 0.011 RESID 28 (L): H 8.752 8.752 8.403 0.349 RESID 29 (S): N 113.375 113.375 114.171 -0.796 RESID 29 (S): HA 4.440 4.440 4.488 -0.048 RESID 29 (S): C 173.707 173.707 173.976 -0.269 RESID 29 (S): CA 57.782 57.782 57.543 0.239 RESID 29 (S): CB 63.353 63.353 62.699 0.654 RESID 29 (S): H 8.397 8.397 8.267 0.130 RESID 30 (A): N 124.539 124.539 122.948 1.591 RESID 30 (A): HA 3.912 3.912 4.018 -0.106 RESID 30 (A): C 178.198 178.198 178.187 0.011 RESID 30 (A): CA 53.576 53.576 53.905 -0.329 RESID 30 (A): CB 18.422 18.422 19.001 -0.579 RESID 30 (A): H 7.623 7.623 7.363 0.260 RESID 31 (G): N 109.642 109.642 111.777 -2.135 RESID 31 (G): C 174.534 174.534 174.499 0.035 RESID 31 (G): CA 45.242 45.242 45.144 0.098 RESID 31 (G): H 8.713 8.713 8.838 -0.125 RESID 32 (H): N 119.677 119.677 121.505 -1.828 RESID 32 (H): HA 4.564 4.564 4.803 -0.239 RESID 32 (H): C 174.544 174.544 174.307 0.237 RESID 32 (H): CA 56.416 56.416 55.565 0.851 RESID 32 (H): CB 29.586 29.586 31.047 -1.461 RESID 32 (H): H 8.304 8.304 7.966 0.338 RESID 33 (R): N 124.677 124.677 120.624 4.053 RESID 33 (R): HA 4.605 4.605 4.702 -0.097 RESID 33 (R): C 174.869 174.869 174.662 0.207 RESID 33 (R): CA 55.762 55.762 55.126 0.636 RESID 33 (R): CB 31.200 31.200 32.454 -1.254 RESID 33 (R): H 8.731 8.731 8.505 0.226 RESID 34 (D): N 124.378 124.378 123.911 0.467 RESID 34 (D): HA 4.876 4.876 4.922 -0.046 RESID 34 (D): C 174.057 174.057 174.825 -0.768 RESID 34 (D): CA 54.045 54.045 53.390 0.655 RESID 34 (D): CB 43.852 43.852 43.192 0.660 RESID 34 (D): H 8.387 8.387 8.347 0.040 RESID 35 (V): N 121.095 121.095 121.108 -0.013 RESID 35 (V): HA 4.750 4.750 4.739 0.011 RESID 35 (V): C 173.600 173.600 174.698 -1.098 RESID 35 (V): CA 61.357 61.357 60.476 0.881 RESID 35 (V): CB 34.078 34.078 33.036 1.042 RESID 35 (V): H 8.023 8.023 8.398 -0.375 RESID 36 (F): N 122.163 122.163 124.092 -1.929 RESID 36 (F): HA 5.598 5.598 4.721 0.877 RESID 36 (F): C 174.164 174.164 173.865 0.299 RESID 36 (F): CA 54.708 54.708 56.430 -1.722 RESID 36 (F): CB 43.978 43.978 42.474 1.504 RESID 36 (F): H 8.710 8.710 8.384 0.326 RESID 37 (Y): N 116.406 116.406 118.133 -1.727 RESID 37 (Y): HA 5.687 5.687 4.727 0.960 RESID 37 (Y): C 174.694 174.694 174.292 0.402 RESID 37 (Y): CA 56.864 56.864 55.707 1.157 RESID 37 (Y): CB 43.477 43.477 40.540 2.937 RESID 37 (Y): H 8.552 8.552 8.129 0.423 RESID 38 (Y): N 118.594 118.594 119.945 -1.351 RESID 38 (Y): HA 5.744 5.744 5.279 0.465 RESID 38 (Y): C 175.481 175.481 175.266 0.215 RESID 38 (Y): CA 55.950 55.950 56.118 -0.168 RESID 38 (Y): CB 42.287 42.287 41.739 0.548 RESID 38 (Y): H 9.445 9.445 8.865 0.580 RESID 39 (S): N 118.327 118.327 117.931 0.396 RESID 39 (S): HA 2.098 2.098 4.098 -2.000 RESID 39 (S): C 174.399 174.399 174.167 0.232 RESID 39 (S): CA 55.375 55.375 54.382 0.993 RESID 39 (S): CB 62.873 62.873 63.033 -0.160 RESID 39 (S): H 8.808 8.808 8.228 0.580 RESID 41 (S): HA 4.452 4.452 4.394 0.058 RESID 41 (S): C 174.963 174.963 175.590 -0.627 RESID 41 (S): CA 57.861 57.861 57.847 0.014 RESID 41 (S): CB 63.763 63.763 63.417 0.346 RESID 42 (G): N 111.741 111.741 110.105 1.636 RESID 42 (G): C 173.938 173.938 173.863 0.075 RESID 42 (G): CA 45.429 45.429 45.397 0.032 RESID 42 (G): H 8.292 8.292 7.916 0.376 RESID 43 (K): N 122.381 122.381 122.178 0.203 RESID 43 (K): HA 4.091 4.091 4.272 -0.181 RESID 43 (K): C 174.049 174.049 175.956 -1.907 RESID 43 (K): CA 56.509 56.509 56.253 0.256 RESID 43 (K): CB 32.790 32.790 32.803 -0.013 RESID 43 (K): H 7.361 7.361 7.544 -0.183 RESID 44 (K): N 125.831 125.831 126.744 -0.913 RESID 44 (K): HA 4.494 4.494 5.219 -0.725 RESID 44 (K): C 175.970 175.970 175.866 0.104 RESID 44 (K): CA 55.709 55.709 55.350 0.359 RESID 44 (K): CB 35.640 35.640 33.145 2.495 RESID 44 (K): H 8.078 8.078 8.403 -0.326 RESID 45 (F): N 124.636 124.636 120.476 4.160 RESID 45 (F): HA 4.782 4.782 5.032 -0.250 RESID 45 (F): C 176.205 176.205 173.931 2.274 RESID 45 (F): CA 57.953 57.953 56.518 1.435 RESID 45 (F): CB 42.976 42.976 41.950 1.026 RESID 45 (F): H 9.707 9.707 8.037 1.670 RESID 46 (R): N 117.959 117.959 120.478 -2.519 RESID 46 (R): HA 5.400 5.400 4.643 0.757 RESID 46 (R): C 175.059 175.059 174.719 0.340 RESID 46 (R): CA 55.322 55.322 55.793 -0.471 RESID 46 (R): CB 33.383 33.383 30.174 3.209 RESID 46 (R): H 9.430 9.430 8.793 0.637 RESID 47 (S): N 115.115 115.115 117.254 -2.139 RESID 47 (S): HA 4.069 4.069 4.398 -0.329 RESID 47 (S): C 172.762 172.762 173.917 -1.155 RESID 47 (S): CA 56.797 56.797 57.476 -0.679 RESID 47 (S): CB 66.892 66.892 66.760 0.133 RESID 47 (S): H 7.926 7.926 8.069 -0.143 RESID 48 (K): N 122.914 122.914 123.483 -0.569 RESID 48 (K): HA 4.099 4.099 4.117 -0.018 RESID 48 (K): CA 61.570 61.570 60.370 1.200 RESID 48 (K): CB 30.250 30.250 31.026 -0.776 RESID 48 (K): H 8.994 8.994 8.493 0.501 RESID 49 (P): HA 4.384 4.384 4.242 0.142 RESID 49 (P): C 179.505 179.505 179.062 0.443 RESID 49 (P): CA 66.262 66.262 65.941 0.322 RESID 49 (P): CB 31.254 31.254 31.144 0.110 RESID 50 (Q): N 116.141 116.141 116.143 -0.002 RESID 50 (Q): HA 4.159 4.159 4.166 -0.007 RESID 50 (Q): C 179.539 179.539 178.623 0.916 RESID 50 (Q): CA 59.213 59.213 58.725 0.488 RESID 50 (Q): CB 29.365 29.365 27.801 1.564 RESID 50 (Q): H 7.333 7.333 8.551 -1.218 RESID 51 (L): N 122.318 122.318 121.482 0.836 RESID 51 (L): HA 3.812 3.812 3.780 0.032 RESID 51 (L): C 177.948 177.948 178.159 -0.211 RESID 51 (L): CA 58.144 58.144 57.716 0.428 RESID 51 (L): CB 43.451 43.451 41.394 2.058 RESID 51 (L): H 7.957 7.957 7.671 0.286 RESID 52 (A): N 120.627 120.627 121.657 -1.030 RESID 52 (A): HA 3.910 3.910 3.898 0.012 RESID 52 (A): C 181.360 181.360 179.287 2.073 RESID 52 (A): CA 54.894 54.894 55.145 -0.251 RESID 52 (A): CB 18.186 18.186 18.478 -0.292 RESID 52 (A): H 9.134 9.134 8.487 0.647 RESID 53 (R): N 118.087 118.087 119.398 -1.311 RESID 53 (R): HA 4.110 4.110 3.970 0.140 RESID 53 (R): C 178.186 178.186 178.315 -0.129 RESID 53 (R): CA 59.296 59.296 58.420 0.876 RESID 53 (R): CB 30.555 30.555 29.728 0.827 RESID 53 (R): H 8.095 8.095 8.130 -0.035 RESID 54 (Y): N 119.692 119.692 119.540 0.152 RESID 54 (Y): HA 4.377 4.377 4.256 0.121 RESID 54 (Y): C 177.809 177.809 177.348 0.461 RESID 54 (Y): CA 61.342 61.342 61.319 0.023 RESID 54 (Y): CB 40.399 40.399 38.832 1.567 RESID 54 (Y): H 7.584 7.584 7.977 -0.393 RESID 55 (L): N 117.313 117.313 116.319 0.994 RESID 55 (L): HA 4.155 4.155 4.585 -0.430 RESID 55 (L): C 178.784 178.784 178.285 0.499 RESID 55 (L): CA 55.788 55.788 54.439 1.349 RESID 55 (L): CB 42.783 42.783 41.868 0.915 RESID 55 (L): H 8.279 8.279 7.987 0.292 RESID 56 (G): N 108.526 108.526 109.711 -1.185 RESID 56 (G): C 174.749 174.749 176.148 -1.399 RESID 56 (G): CA 46.751 46.751 47.546 -0.795 RESID 56 (G): H 7.911 7.911 8.465 -0.554 RESID 57 (G): N 109.514 109.514 107.850 1.664 RESID 57 (G): C 175.034 175.034 174.955 0.079 RESID 57 (G): CA 45.648 45.648 45.939 -0.291 RESID 57 (G): H 8.644 8.644 8.622 0.022 RESID 58 (S): N 114.666 114.666 115.703 -1.037 RESID 58 (S): HA 4.355 4.355 4.654 -0.299 RESID 58 (S): C 173.748 173.748 174.169 -0.421 RESID 58 (S): CA 60.013 60.013 59.317 0.696 RESID 58 (S): CB 64.173 64.173 64.600 -0.427 RESID 58 (S): H 8.058 8.058 8.186 -0.128 RESID 59 (M): N 118.467 118.467 116.579 1.888 RESID 59 (M): HA 4.475 4.475 4.486 -0.011 RESID 59 (M): C 172.909 172.909 173.596 -0.687 RESID 59 (M): CA 56.185 56.185 55.766 0.419 RESID 59 (M): CB 35.552 35.552 33.966 1.586 RESID 59 (M): H 7.442 7.442 7.965 -0.523 RESID 60 (D): N 121.779 121.779 121.728 0.051 RESID 60 (D): HA 4.694 4.694 4.721 -0.027 RESID 60 (D): C 176.867 176.867 175.818 1.049 RESID 60 (D): CA 53.281 53.281 53.998 -0.717 RESID 60 (D): CB 40.980 40.980 40.188 0.792 RESID 60 (D): H 8.401 8.401 8.491 -0.090 RESID 61 (L): N 126.474 126.474 127.170 -0.696 RESID 61 (L): HA 4.394 4.394 4.507 -0.113 RESID 61 (L): C 178.536 178.536 177.591 0.945 RESID 61 (L): CA 54.039 54.039 54.363 -0.324 RESID 61 (L): CB 41.613 41.613 42.186 -0.573 RESID 61 (L): H 9.015 9.015 8.669 0.346 RESID 62 (S): N 120.014 120.014 117.433 2.581 RESID 62 (S): HA 4.125 4.125 4.167 -0.042 RESID 62 (S): C 176.669 176.669 175.717 0.952 RESID 62 (S): CA 63.345 63.345 61.594 1.751 RESID 62 (S): CB 62.553 62.553 63.304 -0.751 RESID 62 (S): H 8.871 8.871 8.961 -0.090 RESID 63 (T): N 110.495 110.495 113.674 -3.179 RESID 63 (T): HA 4.510 4.510 4.445 0.065 RESID 63 (T): C 173.862 173.862 173.040 0.822 RESID 63 (T): CA 61.006 61.006 61.458 -0.452 RESID 63 (T): CB 67.976 67.976 67.783 0.193 RESID 63 (T): H 8.363 8.363 8.002 0.361 RESID 64 (F): N 123.605 123.605 123.522 0.083 RESID 64 (F): HA 4.616 4.616 4.791 -0.175 RESID 64 (F): C 173.716 173.716 172.939 0.777 RESID 64 (F): CA 58.017 58.017 56.255 1.762 RESID 64 (F): CB 40.944 40.944 42.272 -1.328 RESID 64 (F): H 7.472 7.472 8.161 -0.689 RESID 65 (D): N 129.564 129.564 128.693 0.871 RESID 65 (D): HA 4.527 4.527 4.657 -0.130 RESID 65 (D): C 173.973 173.973 174.830 -0.857 RESID 65 (D): CA 52.813 52.813 52.873 -0.061 RESID 65 (D): CB 41.948 41.948 40.864 1.084 RESID 65 (D): H 8.574 8.574 8.254 0.320 RESID 66 (F): N 128.221 128.221 126.116 2.105 RESID 66 (F): HA 3.657 3.657 4.209 -0.552 RESID 66 (F): C 177.535 177.535 176.621 0.914 RESID 66 (F): CA 61.746 61.746 61.637 0.109 RESID 66 (F): CB 41.242 41.242 39.863 1.379 RESID 66 (F): H 8.886 8.886 8.146 0.740 RESID 67 (R): N 116.246 116.246 116.604 -0.358 RESID 67 (R): HA 4.761 4.761 4.138 0.623 RESID 67 (R): C 178.024 178.024 177.538 0.486 RESID 67 (R): CA 59.661 59.661 58.742 0.919 RESID 67 (R): CB 29.729 29.729 29.334 0.395 RESID 67 (R): H 8.804 8.804 8.681 0.123 RESID 68 (T): N 105.409 105.409 106.520 -1.111 RESID 68 (T): HA 4.199 4.199 4.236 -0.037 RESID 68 (T): C 176.417 176.417 175.522 0.895 RESID 68 (T): CA 62.233 62.233 61.809 0.423 RESID 68 (T): CB 71.221 71.221 69.166 2.055 RESID 68 (T): H 7.407 7.407 7.472 -0.065 RESID 69 (G): N 113.199 113.199 111.087 2.112 RESID 69 (G): CA 47.214 47.214 45.631 1.583 RESID 69 (G): H 8.344 8.344 7.709 0.635 RESID 70 (K): N 116.533 116.533 117.897 -1.364 RESID 70 (K): HA 4.398 4.398 4.712 -0.314 RESID 70 (K): C 175.022 175.022 174.427 0.595 RESID 70 (K): CA 54.613 54.613 53.839 0.774 RESID 70 (K): CB 35.075 35.075 36.220 -1.145 RESID 70 (K): H 6.887 6.887 7.385 -0.498 RESID 71 (M): N 119.590 119.590 122.424 -2.834 RESID 71 (M): HA 4.770 4.770 4.560 0.210 RESID 71 (M): C 175.810 175.810 175.892 -0.082 RESID 71 (M): CA 54.296 54.296 55.524 -1.228 RESID 71 (M): CB 32.118 32.118 33.442 -1.324 RESID 71 (M): H 8.423 8.423 8.502 -0.079 N HA C CA CB H RESID 3 (M): 0.218 0.104 -0.258 0.650 0.877 0.791 RESID 4 (E): -1.822 -0.073 -0.026 0.644 0.781 -0.295 RESID 5 (R): 2.671 0.221 -1.148 0.158 0.889 0.616 RESID 6 (K): 0.081 0.334 -1.194 -0.125 1.317 0.360 RESID 7 (R): 3.006 0.712 0.436 0.124 0.107 0.340 RESID 8 (W): -1.532 0.076 0.126 0.651 2.293 0.809 RESID 9 (E): -1.128 -0.372 0.067 1.539 -1.165 -0.046 RESID 10 (C): 3.795 0.148 -1.351 0.881 -1.659 -0.459 RESID 11 (P): ----- 0.137 -0.889 0.692 0.314 ----- RESID 12 (A): -1.108 -0.082 -0.226 0.716 1.037 -0.483 RESID 13 (L): -3.369 -0.363 -1.379 0.085 -0.648 0.028 RESID 14 (P): ----- 0.057 -1.144 -0.208 -0.576 ----- RESID 15 (Q): -1.006 0.095 -0.130 0.777 0.579 -0.247 RESID 16 (G): 3.168 ----- 0.653 0.592 ----- -0.047 RESID 17 (W): -1.915 -0.539 1.846 1.937 -0.085 0.098 RESID 18 (E): 1.270 0.290 -1.151 0.348 0.755 0.024 RESID 19 (R): 3.294 0.266 -0.999 0.221 1.138 1.012 RESID 20 (E): 7.601 0.661 -0.571 -0.655 2.240 1.228 RESID 21 (E): -2.701 0.570 1.078 -1.121 0.363 0.612 RESID 22 (V): -3.004 0.081 -4.006 -0.331 1.400 0.739 RESID 23 (P): ----- 0.334 0.921 -0.420 0.234 ----- RESID 24 (R): -0.610 0.305 1.028 -1.259 0.012 0.579 RESID 25 (R): -0.378 -0.162 -0.072 0.207 0.288 0.152 RESID 26 (S): -0.157 0.100 -0.710 -0.612 0.870 -0.092 RESID 27 (G): -1.951 ----- -0.444 0.732 ----- 0.609 RESID 28 (L): 0.407 0.071 0.852 -0.120 0.011 0.349 RESID 29 (S): -0.796 -0.048 -0.269 0.239 0.654 0.130 RESID 30 (A): 1.591 -0.106 0.011 -0.329 -0.579 0.260 RESID 31 (G): -2.135 ----- 0.035 0.098 ----- -0.125 RESID 32 (H): -1.828 -0.239 0.237 0.851 -1.461 0.338 RESID 33 (R): 4.053 -0.097 0.207 0.636 -1.254 0.226 RESID 34 (D): 0.467 -0.046 -0.768 0.655 0.660 0.040 RESID 35 (V): -0.013 0.011 -1.098 0.881 1.042 -0.375 RESID 36 (F): -1.929 0.877 0.299 -1.722 1.504 0.326 RESID 37 (Y): -1.727 0.960 0.402 1.157 2.937 0.423 RESID 38 (Y): -1.351 0.465 0.215 -0.168 0.548 0.580 RESID 39 (S): 0.396 -2.000 0.232 0.993 -0.160 0.580 RESID 41 (S): ----- 0.058 -0.627 0.014 0.346 ----- RESID 42 (G): 1.636 ----- 0.075 0.032 ----- 0.376 RESID 43 (K): 0.203 -0.181 -1.907 0.256 -0.013 -0.183 RESID 44 (K): -0.913 -0.725 0.104 0.359 2.495 -0.326 RESID 45 (F): 4.160 -0.250 2.274 1.435 1.026 1.670 RESID 46 (R): -2.519 0.757 0.340 -0.471 3.209 0.637 RESID 47 (S): -2.139 -0.329 -1.155 -0.679 0.133 -0.143 RESID 48 (K): -0.569 -0.018 ----- 1.200 -0.776 0.501 RESID 49 (P): ----- 0.142 0.443 0.322 0.110 ----- RESID 50 (Q): -0.002 -0.007 0.916 0.488 1.564 -1.218 RESID 51 (L): 0.836 0.032 -0.211 0.428 2.058 0.286 RESID 52 (A): -1.030 0.012 2.073 -0.251 -0.292 0.647 RESID 53 (R): -1.311 0.140 -0.129 0.876 0.827 -0.035 RESID 54 (Y): 0.152 0.121 0.461 0.023 1.567 -0.393 RESID 55 (L): 0.994 -0.430 0.499 1.349 0.915 0.292 RESID 56 (G): -1.185 ----- -1.399 -0.795 ----- -0.554 RESID 57 (G): 1.664 ----- 0.079 -0.291 ----- 0.022 RESID 58 (S): -1.037 -0.299 -0.421 0.696 -0.427 -0.128 RESID 59 (M): 1.888 -0.011 -0.687 0.419 1.586 -0.523 RESID 60 (D): 0.051 -0.027 1.049 -0.717 0.792 -0.090 RESID 61 (L): -0.696 -0.113 0.945 -0.324 -0.573 0.346 RESID 62 (S): 2.581 -0.042 0.952 1.751 -0.751 -0.090 RESID 63 (T): -3.179 0.065 0.822 -0.452 0.193 0.361 RESID 64 (F): 0.083 -0.175 0.777 1.762 -1.328 -0.689 RESID 65 (D): 0.871 -0.130 -0.857 -0.061 1.084 0.320 RESID 66 (F): 2.105 -0.552 0.914 0.109 1.379 0.740 RESID 67 (R): -0.358 0.623 0.486 0.919 0.395 0.123 RESID 68 (T): -1.111 -0.037 0.895 0.423 2.055 -0.065 RESID 69 (G): 2.112 ----- ----- 1.583 ----- 0.635 RESID 70 (K): -1.364 -0.314 0.595 0.774 -1.145 -0.498 RESID 71 (M): -2.834 0.210 -0.082 -1.228 -1.324 -0.079 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 63 Average Difference: -0.010 +/- 2.109 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 75 Average Difference: -0.060 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 67 Average Difference: 0.011 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 69 Average Difference: -0.260 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 62 Average Difference: -0.501 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 63 Average Difference: -0.175 +/- 0.490 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.766 -0.266 RESID 2 (S): C 174.803 174.803 174.958 -0.155 RESID 2 (S): CA 58.624 58.624 58.091 0.533 RESID 2 (S): CB 63.986 63.986 64.584 -0.598 RESID 3 (M): N 122.348 122.348 119.966 2.382 RESID 3 (M): HA 4.546 4.546 4.190 0.356 RESID 3 (M): C 175.969 175.969 174.804 1.165 RESID 3 (M): CA 55.560 55.560 56.147 -0.586 RESID 3 (M): CB 32.667 32.667 31.741 0.926 RESID 3 (M): H 8.636 8.636 8.571 0.065 RESID 4 (E): N 121.792 121.792 119.868 1.924 RESID 4 (E): HA 4.303 4.303 4.437 -0.134 RESID 4 (E): C 175.884 175.884 175.636 0.248 RESID 4 (E): CA 56.531 56.531 55.834 0.697 RESID 4 (E): CB 30.594 30.594 29.868 0.726 RESID 4 (E): H 8.337 8.337 8.357 -0.020 RESID 5 (R): N 122.592 122.592 123.395 -0.803 RESID 5 (R): HA 4.529 4.529 4.688 -0.159 RESID 5 (R): C 175.556 175.556 175.751 -0.195 RESID 5 (R): CA 56.007 56.007 54.930 1.077 RESID 5 (R): CB 31.177 31.177 32.703 -1.526 RESID 5 (R): H 8.319 8.319 8.412 -0.093 RESID 6 (K): N 123.750 123.750 125.660 -1.910 RESID 6 (K): HA 4.405 4.405 4.204 0.201 RESID 6 (K): C 174.335 174.335 175.386 -1.051 RESID 6 (K): CA 55.587 55.587 53.836 1.751 RESID 6 (K): CB 34.698 34.698 31.287 3.411 RESID 6 (K): H 8.372 8.372 8.092 0.280 RESID 7 (R): N 121.789 121.789 123.444 -1.655 RESID 7 (R): HA 5.025 5.025 4.729 0.296 RESID 7 (R): C 174.998 174.998 175.592 -0.594 RESID 7 (R): CA 54.877 54.877 56.259 -1.382 RESID 7 (R): CB 33.085 33.085 31.461 1.624 RESID 7 (R): H 7.894 7.894 8.002 -0.108 RESID 8 (W): N 122.774 122.774 118.399 4.375 RESID 8 (W): HA 4.971 4.971 4.781 0.190 RESID 8 (W): C 175.679 175.679 174.587 1.092 RESID 8 (W): CA 56.342 56.342 56.862 -0.520 RESID 8 (W): CB 33.044 33.044 33.522 -0.478 RESID 8 (W): H 9.002 9.002 8.892 0.110 RESID 9 (E): N 121.587 121.587 121.889 -0.302 RESID 9 (E): HA 4.474 4.474 4.807 -0.333 RESID 9 (E): C 176.133 176.133 175.309 0.824 RESID 9 (E): CA 57.487 57.487 55.349 2.138 RESID 9 (E): CB 30.254 30.254 31.831 -1.577 RESID 9 (E): H 8.879 8.879 8.645 0.234 RESID 10 (C): N 122.770 122.770 122.940 -0.170 RESID 10 (C): HA 5.225 5.225 5.055 0.170 RESID 10 (C): C 173.480 173.480 174.330 -0.850 RESID 10 (C): CA 56.051 56.051 54.752 1.299 RESID 10 (C): CB 28.275 28.275 30.448 -2.172 RESID 10 (C): H 8.351 8.351 8.806 -0.455 RESID 11 (P): HA 4.644 4.644 4.276 0.368 RESID 11 (P): C 176.160 176.160 176.501 -0.341 RESID 11 (P): CA 64.764 64.764 65.010 -0.246 RESID 11 (P): CB 32.205 32.205 31.800 0.405 RESID 12 (A): N 118.459 118.459 117.415 1.044 RESID 12 (A): HA 4.264 4.264 4.229 0.035 RESID 12 (A): C 176.998 176.998 177.415 -0.417 RESID 12 (A): CA 53.174 53.174 52.286 0.888 RESID 12 (A): CB 20.196 20.196 19.281 0.915 RESID 12 (A): H 7.635 7.635 7.590 0.045 RESID 13 (L): N 117.171 117.171 122.012 -4.841 RESID 13 (L): HA 4.315 4.315 4.442 -0.127 RESID 13 (L): C 173.277 173.277 174.531 -1.254 RESID 13 (L): CA 52.157 52.157 52.587 -0.430 RESID 13 (L): CB 40.980 40.980 42.309 -1.329 RESID 13 (L): H 7.449 7.449 7.744 -0.295 RESID 14 (P): HA 4.434 4.434 4.371 0.063 RESID 14 (P): C 174.999 174.999 176.617 -1.618 RESID 14 (P): CA 62.698 62.698 62.643 0.055 RESID 14 (P): CB 31.811 31.811 32.055 -0.244 RESID 15 (Q): N 120.091 120.091 122.894 -2.803 RESID 15 (Q): HA 4.149 4.149 4.072 0.077 RESID 15 (Q): C 177.099 177.099 176.275 0.824 RESID 15 (Q): CA 58.333 58.333 57.681 0.652 RESID 15 (Q): CB 28.856 28.856 27.173 1.683 RESID 15 (Q): H 8.368 8.368 8.736 -0.368 RESID 16 (G): N 113.023 113.023 110.948 2.075 RESID 16 (G): C 174.735 174.735 174.576 0.159 RESID 16 (G): CA 45.293 45.293 44.444 0.849 RESID 16 (G): H 8.828 8.828 8.826 0.002 RESID 17 (W): N 121.152 121.152 122.765 -1.613 RESID 17 (W): HA 4.817 4.817 5.072 -0.255 RESID 17 (W): C 177.275 177.275 176.670 0.605 RESID 17 (W): CA 59.153 59.153 58.006 1.147 RESID 17 (W): CB 30.290 30.290 30.011 0.279 RESID 17 (W): H 8.006 8.006 8.587 -0.581 RESID 18 (E): N 120.147 120.147 121.861 -1.714 RESID 18 (E): HA 5.255 5.255 4.816 0.439 RESID 18 (E): C 174.373 174.373 174.754 -0.381 RESID 18 (E): CA 55.091 55.091 55.213 -0.122 RESID 18 (E): CB 35.375 35.375 34.471 0.904 RESID 18 (E): H 8.934 8.934 8.881 0.053 RESID 19 (R): N 122.215 122.215 122.626 -0.411 RESID 19 (R): HA 5.006 5.006 4.895 0.111 RESID 19 (R): C 174.040 174.040 173.761 0.279 RESID 19 (R): CA 54.366 54.366 54.383 -0.016 RESID 19 (R): CB 34.890 34.890 34.238 0.652 RESID 19 (R): H 9.300 9.300 8.445 0.855 RESID 20 (E): N 127.885 127.885 121.669 6.216 RESID 20 (E): HA 5.285 5.285 5.198 0.087 RESID 20 (E): C 173.582 173.582 173.974 -0.392 RESID 20 (E): CA 54.454 54.454 55.051 -0.597 RESID 20 (E): CB 36.572 36.572 34.003 2.569 RESID 20 (E): H 9.460 9.460 8.404 1.056 RESID 21 (E): N 123.590 123.590 124.207 -0.617 RESID 21 (E): HA 5.318 5.318 5.077 0.241 RESID 21 (E): C 176.091 176.091 175.006 1.085 RESID 21 (E): CA 54.458 54.458 55.429 -0.971 RESID 21 (E): CB 32.852 32.852 32.402 0.450 RESID 21 (E): H 8.580 8.580 8.339 0.241 RESID 22 (V): N 123.718 123.718 125.855 -2.137 RESID 22 (V): HA 4.768 4.768 4.675 0.093 RESID 22 (V): C 169.573 169.573 173.956 -4.383 RESID 22 (V): CA 58.989 58.989 58.687 0.302 RESID 22 (V): CB 35.259 35.259 32.977 2.282 RESID 22 (V): H 9.177 9.177 9.155 0.022 RESID 23 (P): HA 4.755 4.755 4.377 0.378 RESID 23 (P): C 176.679 176.679 176.422 0.257 RESID 23 (P): CA 62.464 62.464 63.184 -0.720 RESID 23 (P): CB 32.098 32.098 31.780 0.318 RESID 24 (R): N 123.629 123.629 123.314 0.315 RESID 24 (R): HA 4.488 4.488 4.181 0.307 RESID 24 (R): C 177.926 177.926 177.368 0.558 RESID 24 (R): CA 56.430 56.430 57.643 -1.213 RESID 24 (R): CB 30.988 30.988 30.911 0.077 RESID 24 (R): H 8.726 8.726 8.065 0.661 RESID 25 (R): N 124.327 124.327 122.288 2.039 RESID 25 (R): HA 4.343 4.343 4.503 -0.160 RESID 25 (R): C 176.213 176.213 177.330 -1.117 RESID 25 (R): CA 57.470 57.470 55.860 1.610 RESID 25 (R): CB 31.208 31.208 30.492 0.716 RESID 25 (R): H 9.070 9.070 8.891 0.179 RESID 26 (S): N 114.348 114.348 116.453 -2.105 RESID 26 (S): HA 4.652 4.652 4.239 0.413 RESID 26 (S): C 173.704 173.704 175.415 -1.711 RESID 26 (S): CA 57.727 57.727 60.981 -3.254 RESID 26 (S): CB 65.099 65.099 63.758 1.341 RESID 26 (S): H 8.071 8.071 7.983 0.088 RESID 27 (G): N 108.224 108.224 107.254 0.970 RESID 27 (G): C 175.321 175.321 173.922 1.399 RESID 27 (G): CA 45.163 45.163 45.272 -0.109 RESID 27 (G): H 8.433 8.433 8.021 0.412 RESID 28 (L): N 122.251 122.251 122.031 0.220 RESID 28 (L): HA 4.249 4.249 4.193 0.056 RESID 28 (L): C 178.691 178.691 177.668 1.023 RESID 28 (L): CA 56.793 56.793 56.233 0.560 RESID 28 (L): CB 42.183 42.183 42.292 -0.109 RESID 28 (L): H 8.752 8.752 8.462 0.290 RESID 29 (S): N 113.375 113.375 114.264 -0.889 RESID 29 (S): HA 4.440 4.440 4.311 0.129 RESID 29 (S): C 173.707 173.707 173.790 -0.083 RESID 29 (S): CA 57.782 57.782 59.260 -1.478 RESID 29 (S): CB 63.353 63.353 63.381 -0.028 RESID 29 (S): H 8.397 8.397 8.260 0.137 RESID 30 (A): N 124.539 124.539 122.593 1.946 RESID 30 (A): HA 3.912 3.912 3.976 -0.064 RESID 30 (A): C 178.198 178.198 178.344 -0.146 RESID 30 (A): CA 53.576 53.576 53.770 -0.194 RESID 30 (A): CB 18.422 18.422 18.439 -0.016 RESID 30 (A): H 7.623 7.623 7.493 0.130 RESID 31 (G): N 109.642 109.642 112.640 -2.998 RESID 31 (G): C 174.534 174.534 174.642 -0.108 RESID 31 (G): CA 45.242 45.242 44.720 0.522 RESID 31 (G): H 8.713 8.713 8.509 0.204 RESID 32 (H): N 119.677 119.677 124.280 -4.603 RESID 32 (H): HA 4.564 4.564 4.335 0.229 RESID 32 (H): C 174.544 174.544 175.555 -1.011 RESID 32 (H): CA 56.416 56.416 56.291 0.125 RESID 32 (H): CB 29.586 29.586 28.557 1.029 RESID 32 (H): H 8.304 8.304 7.715 0.589 RESID 33 (R): N 124.677 124.677 125.244 -0.567 RESID 33 (R): HA 4.605 4.605 4.176 0.429 RESID 33 (R): C 174.869 174.869 175.154 -0.285 RESID 33 (R): CA 55.762 55.762 57.281 -1.519 RESID 33 (R): CB 31.200 31.200 30.770 0.430 RESID 33 (R): H 8.731 8.731 8.200 0.531 RESID 34 (D): N 124.378 124.378 122.946 1.432 RESID 34 (D): HA 4.876 4.876 4.773 0.103 RESID 34 (D): C 174.057 174.057 174.508 -0.451 RESID 34 (D): CA 54.045 54.045 52.526 1.519 RESID 34 (D): CB 43.852 43.852 43.891 -0.039 RESID 34 (D): H 8.387 8.387 8.120 0.267 RESID 35 (V): N 121.095 121.095 121.632 -0.537 RESID 35 (V): HA 4.750 4.750 4.471 0.279 RESID 35 (V): C 173.600 173.600 174.230 -0.630 RESID 35 (V): CA 61.357 61.357 61.250 0.107 RESID 35 (V): CB 34.078 34.078 33.877 0.202 RESID 35 (V): H 8.023 8.023 8.209 -0.186 RESID 36 (F): N 122.163 122.163 123.612 -1.449 RESID 36 (F): HA 5.598 5.598 4.889 0.709 RESID 36 (F): C 174.164 174.164 174.087 0.077 RESID 36 (F): CA 54.708 54.708 56.358 -1.650 RESID 36 (F): CB 43.978 43.978 42.814 1.164 RESID 36 (F): H 8.710 8.710 8.611 0.099 RESID 37 (Y): N 116.406 116.406 118.386 -1.980 RESID 37 (Y): HA 5.687 5.687 5.102 0.585 RESID 37 (Y): C 174.694 174.694 174.272 0.422 RESID 37 (Y): CA 56.864 56.864 56.247 0.617 RESID 37 (Y): CB 43.477 43.477 41.594 1.883 RESID 37 (Y): H 8.552 8.552 8.063 0.489 RESID 38 (Y): N 118.594 118.594 119.426 -0.832 RESID 38 (Y): HA 5.744 5.744 5.231 0.513 RESID 38 (Y): C 175.481 175.481 175.436 0.045 RESID 38 (Y): CA 55.950 55.950 56.485 -0.535 RESID 38 (Y): CB 42.287 42.287 42.179 0.107 RESID 38 (Y): H 9.445 9.445 9.370 0.075 RESID 39 (S): N 118.327 118.327 118.194 0.133 RESID 39 (S): HA 2.098 2.098 3.814 -1.716 RESID 39 (S): C 174.399 174.399 174.240 0.159 RESID 39 (S): CA 55.375 55.375 54.566 0.809 RESID 39 (S): CB 62.873 62.873 62.663 0.210 RESID 39 (S): H 8.808 8.808 8.247 0.561 RESID 41 (S): HA 4.452 4.452 4.419 0.033 RESID 41 (S): C 174.963 174.963 175.918 -0.955 RESID 41 (S): CA 57.861 57.861 58.506 -0.645 RESID 41 (S): CB 63.763 63.763 63.741 0.022 RESID 42 (G): N 111.741 111.741 111.005 0.736 RESID 42 (G): C 173.938 173.938 174.273 -0.335 RESID 42 (G): CA 45.429 45.429 45.616 -0.187 RESID 42 (G): H 8.292 8.292 8.137 0.155 RESID 43 (K): N 122.381 122.381 122.147 0.234 RESID 43 (K): HA 4.091 4.091 4.356 -0.265 RESID 43 (K): C 174.049 174.049 175.922 -1.873 RESID 43 (K): CA 56.509 56.509 55.604 0.905 RESID 43 (K): CB 32.790 32.790 33.357 -0.567 RESID 43 (K): H 7.361 7.361 7.562 -0.201 RESID 44 (K): N 125.831 125.831 125.216 0.615 RESID 44 (K): HA 4.494 4.494 4.783 -0.289 RESID 44 (K): C 175.970 175.970 175.935 0.035 RESID 44 (K): CA 55.709 55.709 55.059 0.650 RESID 44 (K): CB 35.640 35.640 32.949 2.691 RESID 44 (K): H 8.078 8.078 8.316 -0.238 RESID 45 (F): N 124.636 124.636 118.936 5.700 RESID 45 (F): HA 4.782 4.782 4.913 -0.131 RESID 45 (F): C 176.205 176.205 173.943 2.262 RESID 45 (F): CA 57.953 57.953 56.126 1.827 RESID 45 (F): CB 42.976 42.976 41.797 1.179 RESID 45 (F): H 9.707 9.707 7.608 2.099 RESID 46 (R): N 117.959 117.959 123.295 -5.336 RESID 46 (R): HA 5.400 5.400 4.812 0.588 RESID 46 (R): C 175.059 175.059 173.961 1.098 RESID 46 (R): CA 55.322 55.322 55.957 -0.635 RESID 46 (R): CB 33.383 33.383 30.780 2.603 RESID 46 (R): H 9.430 9.430 9.025 0.405 RESID 47 (S): N 115.115 115.115 114.490 0.625 RESID 47 (S): HA 4.069 4.069 4.320 -0.251 RESID 47 (S): C 172.762 172.762 173.380 -0.618 RESID 47 (S): CA 56.797 56.797 57.507 -0.710 RESID 47 (S): CB 66.892 66.892 65.970 0.922 RESID 47 (S): H 7.926 7.926 7.587 0.339 RESID 48 (K): N 122.914 122.914 123.655 -0.741 RESID 48 (K): HA 4.099 4.099 4.251 -0.152 RESID 48 (K): CA 61.570 61.570 58.938 2.631 RESID 48 (K): CB 30.250 30.250 30.773 -0.523 RESID 48 (K): H 8.994 8.994 8.520 0.474 RESID 49 (P): HA 4.384 4.384 4.294 0.090 RESID 49 (P): C 179.505 179.505 179.283 0.222 RESID 49 (P): CA 66.262 66.262 66.013 0.249 RESID 49 (P): CB 31.254 31.254 31.218 0.036 RESID 50 (Q): N 116.141 116.141 116.946 -0.805 RESID 50 (Q): HA 4.159 4.159 4.128 0.031 RESID 50 (Q): C 179.539 179.539 178.603 0.936 RESID 50 (Q): CA 59.213 59.213 59.186 0.027 RESID 50 (Q): CB 29.365 29.365 28.205 1.160 RESID 50 (Q): H 7.333 7.333 8.552 -1.219 RESID 51 (L): N 122.318 122.318 120.776 1.542 RESID 51 (L): HA 3.812 3.812 3.846 -0.034 RESID 51 (L): C 177.948 177.948 178.140 -0.192 RESID 51 (L): CA 58.144 58.144 57.851 0.293 RESID 51 (L): CB 43.451 43.451 41.958 1.494 RESID 51 (L): H 7.957 7.957 7.742 0.215 RESID 52 (A): N 120.627 120.627 121.090 -0.463 RESID 52 (A): HA 3.910 3.910 3.973 -0.063 RESID 52 (A): C 181.360 181.360 179.172 2.188 RESID 52 (A): CA 54.894 54.894 54.968 -0.074 RESID 52 (A): CB 18.186 18.186 18.329 -0.143 RESID 52 (A): H 9.134 9.134 8.073 1.061 RESID 53 (R): N 118.087 118.087 119.489 -1.402 RESID 53 (R): HA 4.110 4.110 3.946 0.164 RESID 53 (R): C 178.186 178.186 178.128 0.058 RESID 53 (R): CA 59.296 59.296 59.195 0.101 RESID 53 (R): CB 30.555 30.555 30.249 0.306 RESID 53 (R): H 8.095 8.095 8.162 -0.066 RESID 54 (Y): N 119.692 119.692 118.644 1.048 RESID 54 (Y): HA 4.377 4.377 4.155 0.222 RESID 54 (Y): C 177.809 177.809 177.973 -0.164 RESID 54 (Y): CA 61.342 61.342 60.942 0.400 RESID 54 (Y): CB 40.399 40.399 38.595 1.804 RESID 54 (Y): H 7.584 7.584 7.885 -0.301 RESID 55 (L): N 117.313 117.313 117.562 -0.249 RESID 55 (L): HA 4.155 4.155 4.031 0.124 RESID 55 (L): C 178.784 178.784 178.082 0.702 RESID 55 (L): CA 55.788 55.788 56.612 -0.824 RESID 55 (L): CB 42.783 42.783 42.500 0.283 RESID 55 (L): H 8.279 8.279 7.693 0.586 RESID 56 (G): N 108.526 108.526 105.583 2.943 RESID 56 (G): C 174.749 174.749 175.666 -0.917 RESID 56 (G): CA 46.751 46.751 45.704 1.047 RESID 56 (G): H 7.911 7.911 8.287 -0.376 RESID 57 (G): N 109.514 109.514 110.373 -0.859 RESID 57 (G): C 175.034 175.034 175.369 -0.335 RESID 57 (G): CA 45.648 45.648 45.207 0.441 RESID 57 (G): H 8.644 8.644 8.581 0.063 RESID 58 (S): N 114.666 114.666 116.309 -1.643 RESID 58 (S): HA 4.355 4.355 4.253 0.102 RESID 58 (S): C 173.748 173.748 174.788 -1.040 RESID 58 (S): CA 60.013 60.013 59.918 0.095 RESID 58 (S): CB 64.173 64.173 63.632 0.541 RESID 58 (S): H 8.058 8.058 7.593 0.465 RESID 59 (M): N 118.467 118.467 120.257 -1.790 RESID 59 (M): HA 4.475 4.475 4.529 -0.054 RESID 59 (M): C 172.909 172.909 174.117 -1.208 RESID 59 (M): CA 56.185 56.185 54.351 1.834 RESID 59 (M): CB 35.552 35.552 36.041 -0.489 RESID 59 (M): H 7.442 7.442 7.399 0.043 RESID 60 (D): N 121.779 121.779 123.148 -1.369 RESID 60 (D): HA 4.694 4.694 4.630 0.064 RESID 60 (D): C 176.867 176.867 175.362 1.505 RESID 60 (D): CA 53.281 53.281 53.586 -0.305 RESID 60 (D): CB 40.980 40.980 40.489 0.491 RESID 60 (D): H 8.401 8.401 8.537 -0.136 RESID 61 (L): N 126.474 126.474 123.779 2.695 RESID 61 (L): HA 4.394 4.394 4.609 -0.215 RESID 61 (L): C 178.536 178.536 177.633 0.903 RESID 61 (L): CA 54.039 54.039 54.239 -0.200 RESID 61 (L): CB 41.613 41.613 42.641 -1.028 RESID 61 (L): H 9.015 9.015 8.391 0.624 RESID 62 (S): N 120.014 120.014 116.716 3.298 RESID 62 (S): HA 4.125 4.125 4.249 -0.124 RESID 62 (S): C 176.669 176.669 175.116 1.553 RESID 62 (S): CA 63.345 63.345 61.068 2.277 RESID 62 (S): CB 62.553 62.553 62.765 -0.212 RESID 62 (S): H 8.871 8.871 8.113 0.758 RESID 63 (T): N 110.495 110.495 112.560 -2.065 RESID 63 (T): HA 4.510 4.510 4.556 -0.046 RESID 63 (T): C 173.862 173.862 173.270 0.592 RESID 63 (T): CA 61.006 61.006 60.724 0.283 RESID 63 (T): CB 67.976 67.976 68.953 -0.977 RESID 63 (T): H 8.363 8.363 7.702 0.661 RESID 64 (F): N 123.605 123.605 124.659 -1.054 RESID 64 (F): HA 4.616 4.616 4.824 -0.208 RESID 64 (F): C 173.716 173.716 173.069 0.647 RESID 64 (F): CA 58.017 58.017 56.191 1.825 RESID 64 (F): CB 40.944 40.944 42.180 -1.236 RESID 64 (F): H 7.472 7.472 8.391 -0.919 RESID 65 (D): N 129.564 129.564 127.274 2.290 RESID 65 (D): HA 4.527 4.527 4.454 0.073 RESID 65 (D): C 173.973 173.973 174.579 -0.606 RESID 65 (D): CA 52.813 52.813 52.461 0.352 RESID 65 (D): CB 41.948 41.948 42.167 -0.219 RESID 65 (D): H 8.574 8.574 8.208 0.366 RESID 66 (F): N 128.221 128.221 126.645 1.576 RESID 66 (F): HA 3.657 3.657 4.262 -0.605 RESID 66 (F): C 177.535 177.535 176.681 0.854 RESID 66 (F): CA 61.746 61.746 60.663 1.083 RESID 66 (F): CB 41.242 41.242 39.981 1.261 RESID 66 (F): H 8.886 8.886 8.539 0.347 RESID 67 (R): N 116.246 116.246 118.019 -1.773 RESID 67 (R): HA 4.761 4.761 4.159 0.602 RESID 67 (R): C 178.024 178.024 177.515 0.509 RESID 67 (R): CA 59.661 59.661 58.657 1.004 RESID 67 (R): CB 29.729 29.729 29.608 0.121 RESID 67 (R): H 8.804 8.804 8.265 0.539 RESID 68 (T): N 105.409 105.409 107.836 -2.427 RESID 68 (T): HA 4.199 4.199 4.282 -0.083 RESID 68 (T): C 176.417 176.417 175.113 1.304 RESID 68 (T): CA 62.233 62.233 61.832 0.401 RESID 68 (T): CB 71.221 71.221 69.639 1.581 RESID 68 (T): H 7.407 7.407 7.920 -0.513 RESID 69 (G): N 113.199 113.199 111.277 1.922 RESID 69 (G): CA 47.214 47.214 45.532 1.682 RESID 69 (G): H 8.344 8.344 7.779 0.565 RESID 70 (K): N 116.533 116.533 115.813 0.720 RESID 70 (K): HA 4.398 4.398 4.862 -0.464 RESID 70 (K): C 175.022 175.022 174.576 0.446 RESID 70 (K): CA 54.613 54.613 54.426 0.187 RESID 70 (K): CB 35.075 35.075 36.139 -1.064 RESID 70 (K): H 6.887 6.887 7.215 -0.328 RESID 71 (M): N 119.590 119.590 124.009 -4.419 RESID 71 (M): HA 4.770 4.770 5.087 -0.317 RESID 71 (M): C 175.810 175.810 174.507 1.303 RESID 71 (M): CA 54.296 54.296 55.810 -1.514 RESID 71 (M): CB 32.118 32.118 33.830 -1.712 RESID 71 (M): H 8.423 8.423 9.006 -0.583 N HA C CA CB H RESID 3 (M): 2.382 0.356 1.165 -0.586 0.926 0.065 RESID 4 (E): 1.924 -0.134 0.248 0.697 0.726 -0.020 RESID 5 (R): -0.803 -0.159 -0.195 1.077 -1.526 -0.093 RESID 6 (K): -1.910 0.201 -1.051 1.751 3.411 0.280 RESID 7 (R): -1.655 0.296 -0.594 -1.382 1.624 -0.108 RESID 8 (W): 4.375 0.190 1.092 -0.520 -0.478 0.110 RESID 9 (E): -0.302 -0.333 0.824 2.138 -1.577 0.234 RESID 10 (C): -0.170 0.170 -0.850 1.299 -2.172 -0.455 RESID 11 (P): ----- 0.368 -0.341 -0.246 0.405 ----- RESID 12 (A): 1.044 0.035 -0.417 0.888 0.915 0.045 RESID 13 (L): -4.841 -0.127 -1.254 -0.430 -1.329 -0.295 RESID 14 (P): ----- 0.063 -1.618 0.055 -0.244 ----- RESID 15 (Q): -2.803 0.077 0.824 0.652 1.683 -0.368 RESID 16 (G): 2.075 ----- 0.159 0.849 ----- 0.002 RESID 17 (W): -1.613 -0.255 0.605 1.147 0.279 -0.581 RESID 18 (E): -1.714 0.439 -0.381 -0.122 0.904 0.053 RESID 19 (R): -0.411 0.111 0.279 -0.016 0.652 0.855 RESID 20 (E): 6.216 0.087 -0.392 -0.597 2.569 1.056 RESID 21 (E): -0.617 0.241 1.085 -0.971 0.450 0.241 RESID 22 (V): -2.137 0.093 -4.383 0.302 2.282 0.022 RESID 23 (P): ----- 0.378 0.257 -0.720 0.318 ----- RESID 24 (R): 0.315 0.307 0.558 -1.213 0.077 0.661 RESID 25 (R): 2.039 -0.160 -1.117 1.610 0.716 0.179 RESID 26 (S): -2.105 0.413 -1.711 -3.254 1.341 0.088 RESID 27 (G): 0.970 ----- 1.399 -0.109 ----- 0.412 RESID 28 (L): 0.220 0.056 1.023 0.560 -0.109 0.290 RESID 29 (S): -0.889 0.129 -0.083 -1.478 -0.028 0.137 RESID 30 (A): 1.946 -0.064 -0.146 -0.194 -0.016 0.130 RESID 31 (G): -2.998 ----- -0.108 0.522 ----- 0.204 RESID 32 (H): -4.603 0.229 -1.011 0.125 1.029 0.589 RESID 33 (R): -0.567 0.429 -0.285 -1.519 0.430 0.531 RESID 34 (D): 1.432 0.103 -0.451 1.519 -0.039 0.267 RESID 35 (V): -0.537 0.279 -0.630 0.107 0.202 -0.186 RESID 36 (F): -1.449 0.709 0.077 -1.650 1.164 0.099 RESID 37 (Y): -1.980 0.585 0.422 0.617 1.883 0.489 RESID 38 (Y): -0.832 0.513 0.045 -0.535 0.107 0.075 RESID 39 (S): 0.133 -1.716 0.159 0.809 0.210 0.561 RESID 41 (S): ----- 0.033 -0.955 -0.645 0.022 ----- RESID 42 (G): 0.736 ----- -0.335 -0.187 ----- 0.155 RESID 43 (K): 0.234 -0.265 -1.873 0.905 -0.567 -0.201 RESID 44 (K): 0.615 -0.289 0.035 0.650 2.691 -0.238 RESID 45 (F): 5.700 -0.131 2.262 1.827 1.179 2.099 RESID 46 (R): -5.336 0.588 1.098 -0.635 2.603 0.405 RESID 47 (S): 0.625 -0.251 -0.618 -0.710 0.922 0.339 RESID 48 (K): -0.741 -0.152 ----- 2.631 -0.523 0.474 RESID 49 (P): ----- 0.090 0.222 0.249 0.036 ----- RESID 50 (Q): -0.805 0.031 0.936 0.027 1.160 -1.219 RESID 51 (L): 1.542 -0.034 -0.192 0.293 1.494 0.215 RESID 52 (A): -0.463 -0.063 2.188 -0.074 -0.143 1.061 RESID 53 (R): -1.402 0.164 0.058 0.101 0.306 -0.066 RESID 54 (Y): 1.048 0.222 -0.164 0.400 1.804 -0.301 RESID 55 (L): -0.249 0.124 0.702 -0.824 0.283 0.586 RESID 56 (G): 2.943 ----- -0.917 1.047 ----- -0.376 RESID 57 (G): -0.859 ----- -0.335 0.441 ----- 0.063 RESID 58 (S): -1.643 0.102 -1.040 0.095 0.541 0.465 RESID 59 (M): -1.790 -0.054 -1.208 1.834 -0.489 0.043 RESID 60 (D): -1.369 0.064 1.505 -0.305 0.491 -0.136 RESID 61 (L): 2.695 -0.215 0.903 -0.200 -1.028 0.624 RESID 62 (S): 3.298 -0.124 1.553 2.277 -0.212 0.758 RESID 63 (T): -2.065 -0.046 0.592 0.283 -0.977 0.661 RESID 64 (F): -1.054 -0.208 0.647 1.825 -1.236 -0.919 RESID 65 (D): 2.290 0.073 -0.606 0.352 -0.219 0.366 RESID 66 (F): 1.576 -0.605 0.854 1.083 1.261 0.347 RESID 67 (R): -1.773 0.602 0.509 1.004 0.121 0.539 RESID 68 (T): -2.427 -0.083 1.304 0.401 1.581 -0.513 RESID 69 (G): 1.922 ----- ----- 1.682 ----- 0.565 RESID 70 (K): 0.720 -0.464 0.446 0.187 -1.064 -0.328 RESID 71 (M): -4.419 -0.317 1.303 -1.514 -1.712 -0.583 DATA CS_STAT_INFO N RMS: 2.274 ppm Count: 63 Average Difference: 0.164 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 75 Average Difference: -0.061 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 67 Average Difference: -0.029 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 69 Average Difference: -0.235 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 62 Average Difference: -0.395 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 63 Average Difference: -0.166 +/- 0.501 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.381 0.119 RESID 2 (S): C 174.803 174.803 175.002 -0.199 RESID 2 (S): CA 58.624 58.624 58.957 -0.333 RESID 2 (S): CB 63.986 63.986 63.624 0.362 RESID 3 (M): N 122.348 122.348 122.137 0.211 RESID 3 (M): HA 4.546 4.546 4.516 0.030 RESID 3 (M): C 175.969 175.969 175.354 0.615 RESID 3 (M): CA 55.560 55.560 55.121 0.439 RESID 3 (M): CB 32.667 32.667 32.882 -0.215 RESID 3 (M): H 8.636 8.636 7.832 0.804 RESID 4 (E): N 121.792 121.792 123.656 -1.864 RESID 4 (E): HA 4.303 4.303 4.526 -0.223 RESID 4 (E): C 175.884 175.884 175.641 0.243 RESID 4 (E): CA 56.531 56.531 55.396 1.135 RESID 4 (E): CB 30.594 30.594 30.798 -0.204 RESID 4 (E): H 8.337 8.337 8.537 -0.200 RESID 5 (R): N 122.592 122.592 120.224 2.368 RESID 5 (R): HA 4.529 4.529 3.891 0.638 RESID 5 (R): C 175.556 175.556 174.975 0.581 RESID 5 (R): CA 56.007 56.007 56.765 -0.758 RESID 5 (R): CB 31.177 31.177 29.849 1.328 RESID 5 (R): H 8.319 8.319 8.633 -0.314 RESID 6 (K): N 123.750 123.750 127.040 -3.290 RESID 6 (K): HA 4.405 4.405 4.261 0.144 RESID 6 (K): C 174.335 174.335 175.518 -1.183 RESID 6 (K): CA 55.587 55.587 55.034 0.553 RESID 6 (K): CB 34.698 34.698 32.961 1.737 RESID 6 (K): H 8.372 8.372 8.003 0.369 RESID 7 (R): N 121.789 121.789 123.185 -1.396 RESID 7 (R): HA 5.025 5.025 4.462 0.563 RESID 7 (R): C 174.998 174.998 175.694 -0.696 RESID 7 (R): CA 54.877 54.877 55.311 -0.434 RESID 7 (R): CB 33.085 33.085 31.083 2.002 RESID 7 (R): H 7.894 7.894 7.936 -0.042 RESID 8 (W): N 122.774 122.774 119.811 2.963 RESID 8 (W): HA 4.971 4.971 4.860 0.111 RESID 8 (W): C 175.679 175.679 175.541 0.138 RESID 8 (W): CA 56.342 56.342 55.954 0.388 RESID 8 (W): CB 33.044 33.044 32.005 1.039 RESID 8 (W): H 9.002 9.002 8.672 0.330 RESID 9 (E): N 121.587 121.587 123.160 -1.573 RESID 9 (E): HA 4.474 4.474 4.299 0.175 RESID 9 (E): C 176.133 176.133 176.502 -0.369 RESID 9 (E): CA 57.487 57.487 56.803 0.684 RESID 9 (E): CB 30.254 30.254 30.131 0.123 RESID 9 (E): H 8.879 8.879 8.839 0.040 RESID 10 (C): N 122.770 122.770 123.506 -0.736 RESID 10 (C): HA 5.225 5.225 4.808 0.417 RESID 10 (C): C 173.480 173.480 175.133 -1.653 RESID 10 (C): CA 56.051 56.051 57.374 -1.323 RESID 10 (C): CB 28.275 28.275 27.429 0.846 RESID 10 (C): H 8.351 8.351 9.002 -0.651 RESID 11 (P): HA 4.644 4.644 4.320 0.324 RESID 11 (P): C 176.160 176.160 177.221 -1.061 RESID 11 (P): CA 64.764 64.764 64.663 0.101 RESID 11 (P): CB 32.205 32.205 32.148 0.057 RESID 12 (A): N 118.459 118.459 119.752 -1.293 RESID 12 (A): HA 4.264 4.264 4.423 -0.159 RESID 12 (A): C 176.998 176.998 177.352 -0.354 RESID 12 (A): CA 53.174 53.174 51.798 1.376 RESID 12 (A): CB 20.196 20.196 19.670 0.526 RESID 12 (A): H 7.635 7.635 8.352 -0.717 RESID 13 (L): N 117.171 117.171 121.155 -3.984 RESID 13 (L): HA 4.315 4.315 3.966 0.349 RESID 13 (L): C 173.277 173.277 175.571 -2.294 RESID 13 (L): CA 52.157 52.157 54.675 -2.518 RESID 13 (L): CB 40.980 40.980 41.298 -0.318 RESID 13 (L): H 7.449 7.449 8.036 -0.587 RESID 14 (P): HA 4.434 4.434 4.386 0.048 RESID 14 (P): C 174.999 174.999 176.641 -1.642 RESID 14 (P): CA 62.698 62.698 62.355 0.343 RESID 14 (P): CB 31.811 31.811 32.126 -0.315 RESID 15 (Q): N 120.091 120.091 121.844 -1.753 RESID 15 (Q): HA 4.149 4.149 4.090 0.059 RESID 15 (Q): C 177.099 177.099 177.257 -0.158 RESID 15 (Q): CA 58.333 58.333 57.711 0.622 RESID 15 (Q): CB 28.856 28.856 27.777 1.079 RESID 15 (Q): H 8.368 8.368 8.611 -0.243 RESID 16 (G): N 113.023 113.023 110.011 3.012 RESID 16 (G): C 174.735 174.735 174.236 0.499 RESID 16 (G): CA 45.293 45.293 44.703 0.590 RESID 16 (G): H 8.828 8.828 8.725 0.103 RESID 17 (W): N 121.152 121.152 122.518 -1.366 RESID 17 (W): HA 4.817 4.817 5.249 -0.432 RESID 17 (W): C 177.275 177.275 175.360 1.915 RESID 17 (W): CA 59.153 59.153 56.952 2.201 RESID 17 (W): CB 30.290 30.290 30.381 -0.091 RESID 17 (W): H 8.006 8.006 7.950 0.056 RESID 18 (E): N 120.147 120.147 120.151 -0.004 RESID 18 (E): HA 5.255 5.255 4.848 0.407 RESID 18 (E): C 174.373 174.373 175.157 -0.784 RESID 18 (E): CA 55.091 55.091 54.692 0.399 RESID 18 (E): CB 35.375 35.375 33.879 1.496 RESID 18 (E): H 8.934 8.934 8.393 0.541 RESID 19 (R): N 122.215 122.215 121.655 0.560 RESID 19 (R): HA 5.006 5.006 5.330 -0.324 RESID 19 (R): C 174.040 174.040 174.829 -0.789 RESID 19 (R): CA 54.366 54.366 54.002 0.364 RESID 19 (R): CB 34.890 34.890 34.159 0.731 RESID 19 (R): H 9.300 9.300 8.114 1.186 RESID 20 (E): N 127.885 127.885 117.918 9.967 RESID 20 (E): HA 5.285 5.285 5.150 0.135 RESID 20 (E): C 173.582 173.582 175.223 -1.641 RESID 20 (E): CA 54.454 54.454 55.437 -0.983 RESID 20 (E): CB 36.572 36.572 33.318 3.254 RESID 20 (E): H 9.460 9.460 8.457 1.003 RESID 21 (E): N 123.590 123.590 124.886 -1.296 RESID 21 (E): HA 5.318 5.318 4.795 0.523 RESID 21 (E): C 176.091 176.091 175.265 0.826 RESID 21 (E): CA 54.458 54.458 56.422 -1.964 RESID 21 (E): CB 32.852 32.852 32.297 0.555 RESID 21 (E): H 8.580 8.580 9.224 -0.644 RESID 22 (V): N 123.718 123.718 124.734 -1.016 RESID 22 (V): HA 4.768 4.768 4.489 0.279 RESID 22 (V): C 169.573 169.573 173.570 -3.997 RESID 22 (V): CA 58.989 58.989 58.909 0.080 RESID 22 (V): CB 35.259 35.259 34.021 1.238 RESID 22 (V): H 9.177 9.177 8.714 0.463 RESID 23 (P): HA 4.755 4.755 4.394 0.361 RESID 23 (P): C 176.679 176.679 176.696 -0.017 RESID 23 (P): CA 62.464 62.464 63.312 -0.848 RESID 23 (P): CB 32.098 32.098 31.697 0.401 RESID 24 (R): N 123.629 123.629 124.558 -0.929 RESID 24 (R): HA 4.488 4.488 4.389 0.099 RESID 24 (R): C 177.926 177.926 176.083 1.843 RESID 24 (R): CA 56.430 56.430 56.465 -0.035 RESID 24 (R): CB 30.988 30.988 31.317 -0.329 RESID 24 (R): H 8.726 8.726 8.250 0.476 RESID 25 (R): N 124.327 124.327 120.473 3.854 RESID 25 (R): HA 4.343 4.343 4.395 -0.052 RESID 25 (R): C 176.213 176.213 175.185 1.028 RESID 25 (R): CA 57.470 57.470 56.796 0.674 RESID 25 (R): CB 31.208 31.208 30.452 0.756 RESID 25 (R): H 9.070 9.070 8.824 0.246 RESID 26 (S): N 114.348 114.348 114.144 0.204 RESID 26 (S): HA 4.652 4.652 4.430 0.222 RESID 26 (S): C 173.704 173.704 174.224 -0.520 RESID 26 (S): CA 57.727 57.727 58.620 -0.893 RESID 26 (S): CB 65.099 65.099 64.212 0.887 RESID 26 (S): H 8.071 8.071 7.980 0.091 RESID 27 (G): N 108.224 108.224 111.594 -3.370 RESID 27 (G): C 175.321 175.321 176.142 -0.821 RESID 27 (G): CA 45.163 45.163 44.862 0.301 RESID 27 (G): H 8.433 8.433 8.100 0.333 RESID 28 (L): N 122.251 122.251 121.541 0.710 RESID 28 (L): HA 4.249 4.249 4.065 0.184 RESID 28 (L): C 178.691 178.691 177.316 1.375 RESID 28 (L): CA 56.793 56.793 56.506 0.287 RESID 28 (L): CB 42.183 42.183 42.113 0.070 RESID 28 (L): H 8.752 8.752 8.573 0.179 RESID 29 (S): N 113.375 113.375 113.225 0.150 RESID 29 (S): HA 4.440 4.440 4.466 -0.026 RESID 29 (S): C 173.707 173.707 173.881 -0.174 RESID 29 (S): CA 57.782 57.782 57.857 -0.075 RESID 29 (S): CB 63.353 63.353 62.890 0.463 RESID 29 (S): H 8.397 8.397 8.033 0.364 RESID 30 (A): N 124.539 124.539 122.720 1.819 RESID 30 (A): HA 3.912 3.912 4.004 -0.092 RESID 30 (A): C 178.198 178.198 178.377 -0.179 RESID 30 (A): CA 53.576 53.576 53.792 -0.216 RESID 30 (A): CB 18.422 18.422 19.145 -0.723 RESID 30 (A): H 7.623 7.623 7.306 0.317 RESID 31 (G): N 109.642 109.642 108.232 1.410 RESID 31 (G): C 174.534 174.534 174.462 0.072 RESID 31 (G): CA 45.242 45.242 44.836 0.406 RESID 31 (G): H 8.713 8.713 8.817 -0.104 RESID 32 (H): N 119.677 119.677 119.703 -0.026 RESID 32 (H): HA 4.564 4.564 4.913 -0.349 RESID 32 (H): C 174.544 174.544 173.851 0.693 RESID 32 (H): CA 56.416 56.416 53.886 2.530 RESID 32 (H): CB 29.586 29.586 31.767 -2.181 RESID 32 (H): H 8.304 8.304 7.844 0.460 RESID 33 (R): N 124.677 124.677 119.764 4.913 RESID 33 (R): HA 4.605 4.605 4.522 0.083 RESID 33 (R): C 174.869 174.869 175.103 -0.234 RESID 33 (R): CA 55.762 55.762 55.519 0.243 RESID 33 (R): CB 31.200 31.200 31.880 -0.679 RESID 33 (R): H 8.731 8.731 8.601 0.130 RESID 34 (D): N 124.378 124.378 123.759 0.619 RESID 34 (D): HA 4.876 4.876 4.933 -0.057 RESID 34 (D): C 174.057 174.057 175.123 -1.066 RESID 34 (D): CA 54.045 54.045 53.148 0.897 RESID 34 (D): CB 43.852 43.852 42.224 1.628 RESID 34 (D): H 8.387 8.387 8.486 -0.099 RESID 35 (V): N 121.095 121.095 120.921 0.174 RESID 35 (V): HA 4.750 4.750 4.838 -0.088 RESID 35 (V): C 173.600 173.600 174.942 -1.342 RESID 35 (V): CA 61.357 61.357 61.590 -0.233 RESID 35 (V): CB 34.078 34.078 33.630 0.448 RESID 35 (V): H 8.023 8.023 8.447 -0.424 RESID 36 (F): N 122.163 122.163 124.429 -2.266 RESID 36 (F): HA 5.598 5.598 4.972 0.626 RESID 36 (F): C 174.164 174.164 174.444 -0.280 RESID 36 (F): CA 54.708 54.708 56.906 -2.198 RESID 36 (F): CB 43.978 43.978 42.828 1.150 RESID 36 (F): H 8.710 8.710 8.453 0.257 RESID 37 (Y): N 116.406 116.406 118.179 -1.773 RESID 37 (Y): HA 5.687 5.687 5.469 0.218 RESID 37 (Y): C 174.694 174.694 174.659 0.035 RESID 37 (Y): CA 56.864 56.864 56.213 0.651 RESID 37 (Y): CB 43.477 43.477 41.961 1.516 RESID 37 (Y): H 8.552 8.552 8.890 -0.338 RESID 38 (Y): N 118.594 118.594 119.219 -0.625 RESID 38 (Y): HA 5.744 5.744 4.894 0.850 RESID 38 (Y): C 175.481 175.481 174.981 0.500 RESID 38 (Y): CA 55.950 55.950 55.913 0.036 RESID 38 (Y): CB 42.287 42.287 42.219 0.068 RESID 38 (Y): H 9.445 9.445 8.907 0.538 RESID 39 (S): N 118.327 118.327 117.149 1.178 RESID 39 (S): HA 2.098 2.098 3.882 -1.784 RESID 39 (S): C 174.399 174.399 173.899 0.500 RESID 39 (S): CA 55.375 55.375 54.484 0.891 RESID 39 (S): CB 62.873 62.873 63.160 -0.287 RESID 39 (S): H 8.808 8.808 7.589 1.219 RESID 41 (S): HA 4.452 4.452 4.342 0.110 RESID 41 (S): C 174.963 174.963 175.651 -0.688 RESID 41 (S): CA 57.861 57.861 58.789 -0.928 RESID 41 (S): CB 63.763 63.763 63.655 0.108 RESID 42 (G): N 111.741 111.741 110.242 1.499 RESID 42 (G): C 173.938 173.938 173.683 0.255 RESID 42 (G): CA 45.429 45.429 45.397 0.032 RESID 42 (G): H 8.292 8.292 8.013 0.279 RESID 43 (K): N 122.381 122.381 121.944 0.437 RESID 43 (K): HA 4.091 4.091 4.217 -0.126 RESID 43 (K): C 174.049 174.049 175.294 -1.245 RESID 43 (K): CA 56.509 56.509 55.730 0.779 RESID 43 (K): CB 32.790 32.790 33.103 -0.313 RESID 43 (K): H 7.361 7.361 7.856 -0.495 RESID 44 (K): N 125.831 125.831 125.842 -0.011 RESID 44 (K): HA 4.494 4.494 4.235 0.259 RESID 44 (K): C 175.970 175.970 175.715 0.255 RESID 44 (K): CA 55.709 55.709 54.815 0.894 RESID 44 (K): CB 35.640 35.640 32.451 3.189 RESID 44 (K): H 8.078 8.078 8.196 -0.118 RESID 45 (F): N 124.636 124.636 121.907 2.729 RESID 45 (F): HA 4.782 4.782 5.036 -0.254 RESID 45 (F): C 176.205 176.205 173.435 2.770 RESID 45 (F): CA 57.953 57.953 56.190 1.763 RESID 45 (F): CB 42.976 42.976 41.072 1.904 RESID 45 (F): H 9.707 9.707 7.750 1.957 RESID 46 (R): N 117.959 117.959 119.552 -1.593 RESID 46 (R): HA 5.400 5.400 4.830 0.570 RESID 46 (R): C 175.059 175.059 175.808 -0.749 RESID 46 (R): CA 55.322 55.322 56.274 -0.952 RESID 46 (R): CB 33.383 33.383 30.481 2.902 RESID 46 (R): H 9.430 9.430 8.747 0.683 RESID 47 (S): N 115.115 115.115 118.264 -3.149 RESID 47 (S): HA 4.069 4.069 3.989 0.080 RESID 47 (S): C 172.762 172.762 175.074 -2.312 RESID 47 (S): CA 56.797 56.797 59.170 -2.373 RESID 47 (S): CB 66.892 66.892 63.713 3.179 RESID 47 (S): H 7.926 7.926 8.132 -0.206 RESID 48 (K): N 122.914 122.914 125.721 -2.807 RESID 48 (K): HA 4.099 4.099 3.907 0.192 RESID 48 (K): CA 61.570 61.570 60.234 1.336 RESID 48 (K): CB 30.250 30.250 30.398 -0.148 RESID 48 (K): H 8.994 8.994 8.297 0.697 RESID 49 (P): HA 4.384 4.384 4.179 0.205 RESID 49 (P): C 179.505 179.505 179.023 0.482 RESID 49 (P): CA 66.262 66.262 65.966 0.296 RESID 49 (P): CB 31.254 31.254 31.347 -0.093 RESID 50 (Q): N 116.141 116.141 117.073 -0.932 RESID 50 (Q): HA 4.159 4.159 4.091 0.068 RESID 50 (Q): C 179.539 179.539 178.119 1.420 RESID 50 (Q): CA 59.213 59.213 58.865 0.347 RESID 50 (Q): CB 29.365 29.365 28.220 1.145 RESID 50 (Q): H 7.333 7.333 8.241 -0.908 RESID 51 (L): N 122.318 122.318 120.941 1.377 RESID 51 (L): HA 3.812 3.812 3.711 0.101 RESID 51 (L): C 177.948 177.948 178.146 -0.198 RESID 51 (L): CA 58.144 58.144 57.740 0.404 RESID 51 (L): CB 43.451 43.451 41.420 2.031 RESID 51 (L): H 7.957 7.957 7.546 0.411 RESID 52 (A): N 120.627 120.627 121.353 -0.726 RESID 52 (A): HA 3.910 3.910 3.935 -0.025 RESID 52 (A): C 181.360 181.360 179.562 1.798 RESID 52 (A): CA 54.894 54.894 54.922 -0.028 RESID 52 (A): CB 18.186 18.186 18.618 -0.432 RESID 52 (A): H 9.134 9.134 8.105 1.029 RESID 53 (R): N 118.087 118.087 118.391 -0.304 RESID 53 (R): HA 4.110 4.110 3.936 0.174 RESID 53 (R): C 178.186 178.186 178.898 -0.712 RESID 53 (R): CA 59.296 59.296 59.037 0.259 RESID 53 (R): CB 30.555 30.555 30.197 0.358 RESID 53 (R): H 8.095 8.095 7.801 0.294 RESID 54 (Y): N 119.692 119.692 119.931 -0.239 RESID 54 (Y): HA 4.377 4.377 4.203 0.174 RESID 54 (Y): C 177.809 177.809 176.996 0.813 RESID 54 (Y): CA 61.342 61.342 61.105 0.237 RESID 54 (Y): CB 40.399 40.399 38.799 1.600 RESID 54 (Y): H 7.584 7.584 7.825 -0.241 RESID 55 (L): N 117.313 117.313 114.894 2.419 RESID 55 (L): HA 4.155 4.155 4.528 -0.373 RESID 55 (L): C 178.784 178.784 177.249 1.535 RESID 55 (L): CA 55.788 55.788 54.342 1.446 RESID 55 (L): CB 42.783 42.783 41.732 1.051 RESID 55 (L): H 8.279 8.279 7.614 0.665 RESID 56 (G): N 108.526 108.526 107.710 0.816 RESID 56 (G): C 174.749 174.749 174.646 0.103 RESID 56 (G): CA 46.751 46.751 46.621 0.130 RESID 56 (G): H 7.911 7.911 7.932 -0.021 RESID 57 (G): N 109.514 109.514 114.953 -5.439 RESID 57 (G): C 175.034 175.034 175.294 -0.260 RESID 57 (G): CA 45.648 45.648 45.213 0.435 RESID 57 (G): H 8.644 8.644 8.055 0.589 RESID 58 (S): N 114.666 114.666 118.664 -3.998 RESID 58 (S): HA 4.355 4.355 4.235 0.120 RESID 58 (S): C 173.748 173.748 174.638 -0.890 RESID 58 (S): CA 60.013 60.013 60.544 -0.531 RESID 58 (S): CB 64.173 64.173 63.749 0.424 RESID 58 (S): H 8.058 8.058 8.090 -0.032 RESID 59 (M): N 118.467 118.467 117.959 0.508 RESID 59 (M): HA 4.475 4.475 4.499 -0.024 RESID 59 (M): C 172.909 172.909 173.449 -0.540 RESID 59 (M): CA 56.185 56.185 55.741 0.444 RESID 59 (M): CB 35.552 35.552 35.610 -0.058 RESID 59 (M): H 7.442 7.442 7.613 -0.171 RESID 60 (D): N 121.779 121.779 122.825 -1.046 RESID 60 (D): HA 4.694 4.694 4.675 0.019 RESID 60 (D): C 176.867 176.867 176.264 0.603 RESID 60 (D): CA 53.281 53.281 53.588 -0.307 RESID 60 (D): CB 40.980 40.980 40.309 0.671 RESID 60 (D): H 8.401 8.401 8.517 -0.116 RESID 61 (L): N 126.474 126.474 126.823 -0.349 RESID 61 (L): HA 4.394 4.394 4.526 -0.132 RESID 61 (L): C 178.536 178.536 178.444 0.092 RESID 61 (L): CA 54.039 54.039 54.753 -0.714 RESID 61 (L): CB 41.613 41.613 41.329 0.284 RESID 61 (L): H 9.015 9.015 8.715 0.300 RESID 62 (S): N 120.014 120.014 117.414 2.600 RESID 62 (S): HA 4.125 4.125 4.220 -0.095 RESID 62 (S): C 176.669 176.669 175.680 0.989 RESID 62 (S): CA 63.345 63.345 61.911 1.434 RESID 62 (S): CB 62.553 62.553 63.166 -0.613 RESID 62 (S): H 8.871 8.871 8.888 -0.017 RESID 63 (T): N 110.495 110.495 112.075 -1.580 RESID 63 (T): HA 4.510 4.510 4.347 0.163 RESID 63 (T): C 173.862 173.862 174.049 -0.187 RESID 63 (T): CA 61.006 61.006 61.375 -0.369 RESID 63 (T): CB 67.976 67.976 68.707 -0.731 RESID 63 (T): H 8.363 8.363 7.546 0.817 RESID 64 (F): N 123.605 123.605 124.213 -0.608 RESID 64 (F): HA 4.616 4.616 4.611 0.005 RESID 64 (F): C 173.716 173.716 173.412 0.304 RESID 64 (F): CA 58.017 58.017 56.941 1.077 RESID 64 (F): CB 40.944 40.944 41.218 -0.274 RESID 64 (F): H 7.472 7.472 8.075 -0.603 RESID 65 (D): N 129.564 129.564 128.327 1.237 RESID 65 (D): HA 4.527 4.527 4.475 0.052 RESID 65 (D): C 173.973 173.973 175.314 -1.341 RESID 65 (D): CA 52.813 52.813 52.732 0.081 RESID 65 (D): CB 41.948 41.948 41.446 0.502 RESID 65 (D): H 8.574 8.574 8.558 0.016 RESID 66 (F): N 128.221 128.221 127.989 0.232 RESID 66 (F): HA 3.657 3.657 4.415 -0.758 RESID 66 (F): C 177.535 177.535 176.724 0.811 RESID 66 (F): CA 61.746 61.746 60.873 0.873 RESID 66 (F): CB 41.242 41.242 39.774 1.468 RESID 66 (F): H 8.886 8.886 8.315 0.571 RESID 67 (R): N 116.246 116.246 115.171 1.075 RESID 67 (R): HA 4.761 4.761 4.049 0.712 RESID 67 (R): C 178.024 178.024 177.712 0.312 RESID 67 (R): CA 59.661 59.661 58.334 1.327 RESID 67 (R): CB 29.729 29.729 29.814 -0.085 RESID 67 (R): H 8.804 8.804 8.105 0.699 RESID 68 (T): N 105.409 105.409 107.890 -2.481 RESID 68 (T): HA 4.199 4.199 4.228 -0.029 RESID 68 (T): C 176.417 176.417 174.900 1.517 RESID 68 (T): CA 62.233 62.233 62.097 0.136 RESID 68 (T): CB 71.221 71.221 70.716 0.505 RESID 68 (T): H 7.407 7.407 8.315 -0.908 RESID 69 (G): N 113.199 113.199 111.418 1.781 RESID 69 (G): CA 47.214 47.214 45.955 1.259 RESID 69 (G): H 8.344 8.344 7.993 0.351 RESID 70 (K): N 116.533 116.533 117.621 -1.088 RESID 70 (K): HA 4.398 4.398 4.582 -0.184 RESID 70 (K): C 175.022 175.022 174.950 0.072 RESID 70 (K): CA 54.613 54.613 53.630 0.983 RESID 70 (K): CB 35.075 35.075 35.932 -0.857 RESID 70 (K): H 6.887 6.887 7.037 -0.150 RESID 71 (M): N 119.590 119.590 121.050 -1.460 RESID 71 (M): HA 4.770 4.770 4.909 -0.139 RESID 71 (M): C 175.810 175.810 175.713 0.097 RESID 71 (M): CA 54.296 54.296 56.239 -1.942 RESID 71 (M): CB 32.118 32.118 33.560 -1.442 RESID 71 (M): H 8.423 8.423 8.601 -0.178 N HA C CA CB H RESID 3 (M): 0.211 0.030 0.615 0.439 -0.215 0.804 RESID 4 (E): -1.864 -0.223 0.243 1.135 -0.204 -0.200 RESID 5 (R): 2.368 0.638 0.581 -0.758 1.328 -0.314 RESID 6 (K): -3.290 0.144 -1.183 0.553 1.737 0.369 RESID 7 (R): -1.396 0.563 -0.696 -0.434 2.002 -0.042 RESID 8 (W): 2.963 0.111 0.138 0.388 1.039 0.330 RESID 9 (E): -1.573 0.175 -0.369 0.684 0.123 0.040 RESID 10 (C): -0.736 0.417 -1.653 -1.323 0.846 -0.651 RESID 11 (P): ----- 0.324 -1.061 0.101 0.057 ----- RESID 12 (A): -1.293 -0.159 -0.354 1.376 0.526 -0.717 RESID 13 (L): -3.984 0.349 -2.294 -2.518 -0.318 -0.587 RESID 14 (P): ----- 0.048 -1.642 0.343 -0.315 ----- RESID 15 (Q): -1.753 0.059 -0.158 0.622 1.079 -0.243 RESID 16 (G): 3.012 ----- 0.499 0.590 ----- 0.103 RESID 17 (W): -1.366 -0.432 1.915 2.201 -0.091 0.056 RESID 18 (E): -0.004 0.407 -0.784 0.399 1.496 0.541 RESID 19 (R): 0.560 -0.324 -0.789 0.364 0.731 1.186 RESID 20 (E): 9.967 0.135 -1.641 -0.983 3.254 1.003 RESID 21 (E): -1.296 0.523 0.826 -1.964 0.555 -0.644 RESID 22 (V): -1.016 0.279 -3.997 0.080 1.238 0.463 RESID 23 (P): ----- 0.361 -0.017 -0.848 0.401 ----- RESID 24 (R): -0.929 0.099 1.843 -0.035 -0.329 0.476 RESID 25 (R): 3.854 -0.052 1.028 0.674 0.756 0.246 RESID 26 (S): 0.204 0.222 -0.520 -0.893 0.887 0.091 RESID 27 (G): -3.370 ----- -0.821 0.301 ----- 0.333 RESID 28 (L): 0.710 0.184 1.375 0.287 0.070 0.179 RESID 29 (S): 0.150 -0.026 -0.174 -0.075 0.463 0.364 RESID 30 (A): 1.819 -0.092 -0.179 -0.216 -0.723 0.317 RESID 31 (G): 1.410 ----- 0.072 0.406 ----- -0.104 RESID 32 (H): -0.026 -0.349 0.693 2.530 -2.181 0.460 RESID 33 (R): 4.913 0.083 -0.234 0.243 -0.679 0.130 RESID 34 (D): 0.619 -0.057 -1.066 0.897 1.628 -0.099 RESID 35 (V): 0.174 -0.088 -1.342 -0.233 0.448 -0.424 RESID 36 (F): -2.266 0.626 -0.280 -2.198 1.150 0.257 RESID 37 (Y): -1.773 0.218 0.035 0.651 1.516 -0.338 RESID 38 (Y): -0.625 0.850 0.500 0.036 0.068 0.538 RESID 39 (S): 1.178 -1.784 0.500 0.891 -0.287 1.219 RESID 41 (S): ----- 0.110 -0.688 -0.928 0.108 ----- RESID 42 (G): 1.499 ----- 0.255 0.032 ----- 0.279 RESID 43 (K): 0.437 -0.126 -1.245 0.779 -0.313 -0.495 RESID 44 (K): -0.011 0.259 0.255 0.894 3.189 -0.118 RESID 45 (F): 2.729 -0.254 2.770 1.763 1.904 1.957 RESID 46 (R): -1.593 0.570 -0.749 -0.952 2.902 0.683 RESID 47 (S): -3.149 0.080 -2.312 -2.373 3.179 -0.206 RESID 48 (K): -2.807 0.192 ----- 1.336 -0.148 0.697 RESID 49 (P): ----- 0.205 0.482 0.296 -0.093 ----- RESID 50 (Q): -0.932 0.068 1.420 0.347 1.145 -0.908 RESID 51 (L): 1.377 0.101 -0.198 0.404 2.031 0.411 RESID 52 (A): -0.726 -0.025 1.798 -0.028 -0.432 1.029 RESID 53 (R): -0.304 0.174 -0.712 0.259 0.358 0.294 RESID 54 (Y): -0.239 0.174 0.813 0.237 1.600 -0.241 RESID 55 (L): 2.419 -0.373 1.535 1.446 1.051 0.665 RESID 56 (G): 0.816 ----- 0.103 0.130 ----- -0.021 RESID 57 (G): -5.439 ----- -0.260 0.435 ----- 0.589 RESID 58 (S): -3.998 0.120 -0.890 -0.531 0.424 -0.032 RESID 59 (M): 0.508 -0.024 -0.540 0.444 -0.058 -0.171 RESID 60 (D): -1.046 0.019 0.603 -0.307 0.671 -0.116 RESID 61 (L): -0.349 -0.132 0.092 -0.714 0.284 0.300 RESID 62 (S): 2.600 -0.095 0.989 1.434 -0.613 -0.017 RESID 63 (T): -1.580 0.163 -0.187 -0.369 -0.731 0.817 RESID 64 (F): -0.608 0.005 0.304 1.077 -0.274 -0.603 RESID 65 (D): 1.237 0.052 -1.341 0.081 0.502 0.016 RESID 66 (F): 0.232 -0.758 0.811 0.873 1.468 0.571 RESID 67 (R): 1.075 0.712 0.312 1.327 -0.085 0.699 RESID 68 (T): -2.481 -0.029 1.517 0.136 0.505 -0.908 RESID 69 (G): 1.781 ----- ----- 1.259 ----- 0.351 RESID 70 (K): -1.088 -0.184 0.072 0.983 -0.857 -0.150 RESID 71 (M): -1.460 -0.139 0.097 -1.942 -1.442 -0.178 DATA CS_STAT_INFO N RMS: 2.348 ppm Count: 63 Average Difference: 0.088 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 75 Average Difference: -0.101 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 67 Average Difference: 0.082 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 69 Average Difference: -0.162 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 62 Average Difference: -0.560 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 63 Average Difference: -0.164 +/- 0.542 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.347 0.153 RESID 2 (S): C 174.803 174.803 173.595 1.208 RESID 2 (S): CA 58.624 58.624 58.761 -0.137 RESID 2 (S): CB 63.986 63.986 63.865 0.121 RESID 3 (M): N 122.348 122.348 121.980 0.368 RESID 3 (M): HA 4.546 4.546 4.611 -0.065 RESID 3 (M): C 175.969 175.969 175.698 0.271 RESID 3 (M): CA 55.560 55.560 55.681 -0.121 RESID 3 (M): CB 32.667 32.667 32.819 -0.152 RESID 3 (M): H 8.636 8.636 8.412 0.224 RESID 4 (E): N 121.792 121.792 123.916 -2.124 RESID 4 (E): HA 4.303 4.303 4.649 -0.346 RESID 4 (E): C 175.884 175.884 174.573 1.311 RESID 4 (E): CA 56.531 56.531 54.757 1.774 RESID 4 (E): CB 30.594 30.594 32.714 -2.120 RESID 4 (E): H 8.337 8.337 8.545 -0.208 RESID 5 (R): N 122.592 122.592 120.384 2.208 RESID 5 (R): HA 4.529 4.529 4.272 0.257 RESID 5 (R): C 175.556 175.556 176.245 -0.689 RESID 5 (R): CA 56.007 56.007 55.894 0.113 RESID 5 (R): CB 31.177 31.177 31.014 0.163 RESID 5 (R): H 8.319 8.319 8.316 0.003 RESID 6 (K): N 123.750 123.750 124.019 -0.269 RESID 6 (K): HA 4.405 4.405 4.306 0.099 RESID 6 (K): C 174.335 174.335 174.863 -0.528 RESID 6 (K): CA 55.587 55.587 54.064 1.523 RESID 6 (K): CB 34.698 34.698 32.587 2.111 RESID 6 (K): H 8.372 8.372 7.917 0.455 RESID 7 (R): N 121.789 121.789 123.460 -1.671 RESID 7 (R): HA 5.025 5.025 3.871 1.154 RESID 7 (R): C 174.998 174.998 175.382 -0.384 RESID 7 (R): CA 54.877 54.877 55.993 -1.116 RESID 7 (R): CB 33.085 33.085 31.115 1.970 RESID 7 (R): H 7.894 7.894 8.237 -0.343 RESID 8 (W): N 122.774 122.774 120.179 2.595 RESID 8 (W): HA 4.971 4.971 4.808 0.163 RESID 8 (W): C 175.679 175.679 175.364 0.315 RESID 8 (W): CA 56.342 56.342 56.079 0.263 RESID 8 (W): CB 33.044 33.044 31.873 1.171 RESID 8 (W): H 9.002 9.002 8.742 0.260 RESID 9 (E): N 121.587 121.587 123.758 -2.171 RESID 9 (E): HA 4.474 4.474 4.638 -0.164 RESID 9 (E): C 176.133 176.133 176.012 0.121 RESID 9 (E): CA 57.487 57.487 56.375 1.112 RESID 9 (E): CB 30.254 30.254 30.210 0.044 RESID 9 (E): H 8.879 8.879 8.776 0.103 RESID 10 (C): N 122.770 122.770 126.619 -3.849 RESID 10 (C): HA 5.225 5.225 5.054 0.171 RESID 10 (C): C 173.480 173.480 174.329 -0.849 RESID 10 (C): CA 56.051 56.051 55.354 0.697 RESID 10 (C): CB 28.275 28.275 29.866 -1.591 RESID 10 (C): H 8.351 8.351 8.904 -0.553 RESID 11 (P): HA 4.644 4.644 4.354 0.290 RESID 11 (P): C 176.160 176.160 176.714 -0.554 RESID 11 (P): CA 64.764 64.764 64.693 0.071 RESID 11 (P): CB 32.205 32.205 31.873 0.332 RESID 12 (A): N 118.459 118.459 118.910 -0.451 RESID 12 (A): HA 4.264 4.264 4.224 0.040 RESID 12 (A): C 176.998 176.998 178.304 -1.306 RESID 12 (A): CA 53.174 53.174 53.192 -0.018 RESID 12 (A): CB 20.196 20.196 18.994 1.202 RESID 12 (A): H 7.635 7.635 7.741 -0.106 RESID 13 (L): N 117.171 117.171 119.688 -2.517 RESID 13 (L): HA 4.315 4.315 4.523 -0.208 RESID 13 (L): C 173.277 173.277 174.635 -1.358 RESID 13 (L): CA 52.157 52.157 51.924 0.233 RESID 13 (L): CB 40.980 40.980 40.853 0.127 RESID 13 (L): H 7.449 7.449 7.606 -0.157 RESID 14 (P): HA 4.434 4.434 4.380 0.054 RESID 14 (P): C 174.999 174.999 176.332 -1.333 RESID 14 (P): CA 62.698 62.698 63.026 -0.327 RESID 14 (P): CB 31.811 31.811 32.486 -0.675 RESID 15 (Q): N 120.091 120.091 121.964 -1.873 RESID 15 (Q): HA 4.149 4.149 4.215 -0.066 RESID 15 (Q): C 177.099 177.099 176.966 0.133 RESID 15 (Q): CA 58.333 58.333 57.725 0.608 RESID 15 (Q): CB 28.856 28.856 28.429 0.427 RESID 15 (Q): H 8.368 8.368 8.652 -0.284 RESID 16 (G): N 113.023 113.023 110.167 2.856 RESID 16 (G): C 174.735 174.735 174.465 0.270 RESID 16 (G): CA 45.293 45.293 44.520 0.773 RESID 16 (G): H 8.828 8.828 8.719 0.109 RESID 17 (W): N 121.152 121.152 123.501 -2.349 RESID 17 (W): HA 4.817 4.817 5.180 -0.363 RESID 17 (W): C 177.275 177.275 175.629 1.646 RESID 17 (W): CA 59.153 59.153 57.894 1.259 RESID 17 (W): CB 30.290 30.290 30.168 0.122 RESID 17 (W): H 8.006 8.006 7.977 0.029 RESID 18 (E): N 120.147 120.147 119.978 0.169 RESID 18 (E): HA 5.255 5.255 5.090 0.165 RESID 18 (E): C 174.373 174.373 175.479 -1.106 RESID 18 (E): CA 55.091 55.091 55.229 -0.138 RESID 18 (E): CB 35.375 35.375 34.920 0.455 RESID 18 (E): H 8.934 8.934 9.201 -0.267 RESID 19 (R): N 122.215 122.215 120.276 1.939 RESID 19 (R): HA 5.006 5.006 5.178 -0.172 RESID 19 (R): C 174.040 174.040 174.465 -0.425 RESID 19 (R): CA 54.366 54.366 54.622 -0.256 RESID 19 (R): CB 34.890 34.890 33.212 1.678 RESID 19 (R): H 9.300 9.300 8.409 0.891 RESID 20 (E): N 127.885 127.885 120.651 7.234 RESID 20 (E): HA 5.285 5.285 4.810 0.475 RESID 20 (E): C 173.582 173.582 175.095 -1.513 RESID 20 (E): CA 54.454 54.454 54.330 0.124 RESID 20 (E): CB 36.572 36.572 34.038 2.534 RESID 20 (E): H 9.460 9.460 8.889 0.571 RESID 21 (E): N 123.590 123.590 123.222 0.368 RESID 21 (E): HA 5.318 5.318 4.799 0.519 RESID 21 (E): C 176.091 176.091 175.267 0.824 RESID 21 (E): CA 54.458 54.458 55.973 -1.515 RESID 21 (E): CB 32.852 32.852 33.051 -0.199 RESID 21 (E): H 8.580 8.580 8.412 0.168 RESID 22 (V): N 123.718 123.718 122.319 1.399 RESID 22 (V): HA 4.768 4.768 4.588 0.180 RESID 22 (V): C 169.573 169.573 173.253 -3.680 RESID 22 (V): CA 58.989 58.989 59.269 -0.280 RESID 22 (V): CB 35.259 35.259 36.169 -0.910 RESID 22 (V): H 9.177 9.177 8.431 0.746 RESID 23 (P): HA 4.755 4.755 4.668 0.087 RESID 23 (P): C 176.679 176.679 176.543 0.136 RESID 23 (P): CA 62.464 62.464 62.395 0.069 RESID 23 (P): CB 32.098 32.098 32.159 -0.061 RESID 24 (R): N 123.629 123.629 125.077 -1.448 RESID 24 (R): HA 4.488 4.488 4.499 -0.011 RESID 24 (R): C 177.926 177.926 176.726 1.200 RESID 24 (R): CA 56.430 56.430 56.175 0.255 RESID 24 (R): CB 30.988 30.988 31.243 -0.255 RESID 24 (R): H 8.726 8.726 8.332 0.394 RESID 25 (R): N 124.327 124.327 119.751 4.576 RESID 25 (R): HA 4.343 4.343 4.352 -0.009 RESID 25 (R): C 176.213 176.213 175.814 0.399 RESID 25 (R): CA 57.470 57.470 56.914 0.556 RESID 25 (R): CB 31.208 31.208 31.054 0.154 RESID 25 (R): H 9.070 9.070 8.777 0.293 RESID 26 (S): N 114.348 114.348 113.652 0.696 RESID 26 (S): HA 4.652 4.652 4.623 0.029 RESID 26 (S): C 173.704 173.704 174.881 -1.177 RESID 26 (S): CA 57.727 57.727 58.039 -0.312 RESID 26 (S): CB 65.099 65.099 64.004 1.095 RESID 26 (S): H 8.071 8.071 8.105 -0.034 RESID 27 (G): N 108.224 108.224 110.103 -1.879 RESID 27 (G): C 175.321 175.321 175.685 -0.364 RESID 27 (G): CA 45.163 45.163 44.381 0.782 RESID 27 (G): H 8.433 8.433 7.679 0.754 RESID 28 (L): N 122.251 122.251 121.087 1.164 RESID 28 (L): HA 4.249 4.249 4.159 0.090 RESID 28 (L): C 178.691 178.691 177.302 1.389 RESID 28 (L): CA 56.793 56.793 56.691 0.102 RESID 28 (L): CB 42.183 42.183 42.348 -0.165 RESID 28 (L): H 8.752 8.752 8.442 0.310 RESID 29 (S): N 113.375 113.375 111.377 1.998 RESID 29 (S): HA 4.440 4.440 4.426 0.014 RESID 29 (S): C 173.707 173.707 174.474 -0.767 RESID 29 (S): CA 57.782 57.782 58.002 -0.220 RESID 29 (S): CB 63.353 63.353 62.358 0.995 RESID 29 (S): H 8.397 8.397 7.978 0.419 RESID 30 (A): N 124.539 124.539 123.362 1.177 RESID 30 (A): HA 3.912 3.912 3.890 0.022 RESID 30 (A): C 178.198 178.198 178.332 -0.134 RESID 30 (A): CA 53.576 53.576 53.847 -0.271 RESID 30 (A): CB 18.422 18.422 18.981 -0.559 RESID 30 (A): H 7.623 7.623 7.460 0.163 RESID 31 (G): N 109.642 109.642 111.808 -2.166 RESID 31 (G): C 174.534 174.534 174.593 -0.059 RESID 31 (G): CA 45.242 45.242 44.952 0.290 RESID 31 (G): H 8.713 8.713 8.546 0.167 RESID 32 (H): N 119.677 119.677 120.695 -1.018 RESID 32 (H): HA 4.564 4.564 4.743 -0.179 RESID 32 (H): C 174.544 174.544 174.232 0.312 RESID 32 (H): CA 56.416 56.416 54.769 1.647 RESID 32 (H): CB 29.586 29.586 31.142 -1.556 RESID 32 (H): H 8.304 8.304 7.655 0.649 RESID 33 (R): N 124.677 124.677 119.963 4.714 RESID 33 (R): HA 4.605 4.605 4.549 0.056 RESID 33 (R): C 174.869 174.869 174.835 0.034 RESID 33 (R): CA 55.762 55.762 55.560 0.202 RESID 33 (R): CB 31.200 31.200 32.102 -0.902 RESID 33 (R): H 8.731 8.731 8.622 0.109 RESID 34 (D): N 124.378 124.378 124.644 -0.266 RESID 34 (D): HA 4.876 4.876 4.962 -0.086 RESID 34 (D): C 174.057 174.057 174.955 -0.898 RESID 34 (D): CA 54.045 54.045 53.165 0.880 RESID 34 (D): CB 43.852 43.852 43.220 0.632 RESID 34 (D): H 8.387 8.387 8.287 0.100 RESID 35 (V): N 121.095 121.095 120.666 0.429 RESID 35 (V): HA 4.750 4.750 4.434 0.316 RESID 35 (V): C 173.600 173.600 174.511 -0.911 RESID 35 (V): CA 61.357 61.357 61.348 0.009 RESID 35 (V): CB 34.078 34.078 33.054 1.024 RESID 35 (V): H 8.023 8.023 8.280 -0.257 RESID 36 (F): N 122.163 122.163 123.895 -1.732 RESID 36 (F): HA 5.598 5.598 4.760 0.838 RESID 36 (F): C 174.164 174.164 174.145 0.019 RESID 36 (F): CA 54.708 54.708 56.379 -1.671 RESID 36 (F): CB 43.978 43.978 42.045 1.933 RESID 36 (F): H 8.710 8.710 8.502 0.208 RESID 37 (Y): N 116.406 116.406 119.068 -2.662 RESID 37 (Y): HA 5.687 5.687 4.929 0.758 RESID 37 (Y): C 174.694 174.694 174.189 0.505 RESID 37 (Y): CA 56.864 56.864 55.827 1.037 RESID 37 (Y): CB 43.477 43.477 40.362 3.115 RESID 37 (Y): H 8.552 8.552 8.275 0.277 RESID 38 (Y): N 118.594 118.594 120.878 -2.284 RESID 38 (Y): HA 5.744 5.744 5.484 0.260 RESID 38 (Y): C 175.481 175.481 175.523 -0.042 RESID 38 (Y): CA 55.950 55.950 56.094 -0.144 RESID 38 (Y): CB 42.287 42.287 41.887 0.400 RESID 38 (Y): H 9.445 9.445 9.360 0.085 RESID 39 (S): N 118.327 118.327 118.377 -0.050 RESID 39 (S): HA 2.098 2.098 4.061 -1.963 RESID 39 (S): C 174.399 174.399 174.101 0.298 RESID 39 (S): CA 55.375 55.375 55.003 0.372 RESID 39 (S): CB 62.873 62.873 62.719 0.154 RESID 39 (S): H 8.808 8.808 8.453 0.355 RESID 41 (S): HA 4.452 4.452 4.484 -0.032 RESID 41 (S): C 174.963 174.963 175.372 -0.409 RESID 41 (S): CA 57.861 57.861 58.521 -0.660 RESID 41 (S): CB 63.763 63.763 63.633 0.130 RESID 42 (G): N 111.741 111.741 109.674 2.067 RESID 42 (G): C 173.938 173.938 173.961 -0.023 RESID 42 (G): CA 45.429 45.429 45.444 -0.015 RESID 42 (G): H 8.292 8.292 8.023 0.269 RESID 43 (K): N 122.381 122.381 121.755 0.626 RESID 43 (K): HA 4.091 4.091 4.230 -0.139 RESID 43 (K): C 174.049 174.049 176.087 -2.038 RESID 43 (K): CA 56.509 56.509 56.676 -0.167 RESID 43 (K): CB 32.790 32.790 32.858 -0.067 RESID 43 (K): H 7.361 7.361 7.656 -0.295 RESID 44 (K): N 125.831 125.831 125.393 0.438 RESID 44 (K): HA 4.494 4.494 5.106 -0.612 RESID 44 (K): C 175.970 175.970 176.101 -0.131 RESID 44 (K): CA 55.709 55.709 55.035 0.674 RESID 44 (K): CB 35.640 35.640 32.993 2.647 RESID 44 (K): H 8.078 8.078 8.292 -0.214 RESID 45 (F): N 124.636 124.636 119.794 4.842 RESID 45 (F): HA 4.782 4.782 4.982 -0.200 RESID 45 (F): C 176.205 176.205 174.291 1.914 RESID 45 (F): CA 57.953 57.953 56.195 1.758 RESID 45 (F): CB 42.976 42.976 42.132 0.844 RESID 45 (F): H 9.707 9.707 8.247 1.460 RESID 46 (R): N 117.959 117.959 120.732 -2.773 RESID 46 (R): HA 5.400 5.400 4.800 0.600 RESID 46 (R): C 175.059 175.059 174.829 0.230 RESID 46 (R): CA 55.322 55.322 55.871 -0.549 RESID 46 (R): CB 33.383 33.383 30.571 2.812 RESID 46 (R): H 9.430 9.430 8.847 0.583 RESID 47 (S): N 115.115 115.115 115.816 -0.701 RESID 47 (S): HA 4.069 4.069 4.351 -0.282 RESID 47 (S): C 172.762 172.762 173.634 -0.872 RESID 47 (S): CA 56.797 56.797 57.151 -0.354 RESID 47 (S): CB 66.892 66.892 66.366 0.526 RESID 47 (S): H 7.926 7.926 7.901 0.025 RESID 48 (K): N 122.914 122.914 123.031 -0.117 RESID 48 (K): HA 4.099 4.099 4.075 0.024 RESID 48 (K): CA 61.570 61.570 59.463 2.107 RESID 48 (K): CB 30.250 30.250 30.643 -0.393 RESID 48 (K): H 8.994 8.994 8.580 0.414 RESID 49 (P): HA 4.384 4.384 4.109 0.275 RESID 49 (P): C 179.505 179.505 178.896 0.609 RESID 49 (P): CA 66.262 66.262 66.116 0.146 RESID 49 (P): CB 31.254 31.254 31.387 -0.133 RESID 50 (Q): N 116.141 116.141 117.765 -1.624 RESID 50 (Q): HA 4.159 4.159 4.049 0.110 RESID 50 (Q): C 179.539 179.539 178.342 1.197 RESID 50 (Q): CA 59.213 59.213 58.953 0.260 RESID 50 (Q): CB 29.365 29.365 28.736 0.629 RESID 50 (Q): H 7.333 7.333 8.145 -0.812 RESID 51 (L): N 122.318 122.318 120.898 1.420 RESID 51 (L): HA 3.812 3.812 3.870 -0.058 RESID 51 (L): C 177.948 177.948 178.240 -0.292 RESID 51 (L): CA 58.144 58.144 57.677 0.467 RESID 51 (L): CB 43.451 43.451 41.445 2.006 RESID 51 (L): H 7.957 7.957 7.620 0.337 RESID 52 (A): N 120.627 120.627 121.611 -0.984 RESID 52 (A): HA 3.910 3.910 3.922 -0.012 RESID 52 (A): C 181.360 181.360 179.333 2.027 RESID 52 (A): CA 54.894 54.894 55.061 -0.167 RESID 52 (A): CB 18.186 18.186 18.412 -0.226 RESID 52 (A): H 9.134 9.134 8.397 0.737 RESID 53 (R): N 118.087 118.087 119.057 -0.970 RESID 53 (R): HA 4.110 4.110 3.943 0.167 RESID 53 (R): C 178.186 178.186 178.283 -0.097 RESID 53 (R): CA 59.296 59.296 58.706 0.590 RESID 53 (R): CB 30.555 30.555 29.921 0.635 RESID 53 (R): H 8.095 8.095 7.916 0.179 RESID 54 (Y): N 119.692 119.692 118.044 1.648 RESID 54 (Y): HA 4.377 4.377 4.187 0.190 RESID 54 (Y): C 177.809 177.809 176.949 0.860 RESID 54 (Y): CA 61.342 61.342 60.658 0.684 RESID 54 (Y): CB 40.399 40.399 38.907 1.492 RESID 54 (Y): H 7.584 7.584 7.772 -0.188 RESID 55 (L): N 117.313 117.313 112.500 4.813 RESID 55 (L): HA 4.155 4.155 4.517 -0.362 RESID 55 (L): C 178.784 178.784 177.568 1.216 RESID 55 (L): CA 55.788 55.788 54.807 0.981 RESID 55 (L): CB 42.783 42.783 41.766 1.017 RESID 55 (L): H 8.279 8.279 7.864 0.415 RESID 56 (G): N 108.526 108.526 110.308 -1.782 RESID 56 (G): C 174.749 174.749 175.064 -0.315 RESID 56 (G): CA 46.751 46.751 46.594 0.157 RESID 56 (G): H 7.911 7.911 8.025 -0.114 RESID 57 (G): N 109.514 109.514 108.716 0.798 RESID 57 (G): C 175.034 175.034 174.684 0.350 RESID 57 (G): CA 45.648 45.648 44.389 1.259 RESID 57 (G): H 8.644 8.644 8.080 0.564 RESID 58 (S): N 114.666 114.666 116.747 -2.081 RESID 58 (S): HA 4.355 4.355 4.440 -0.085 RESID 58 (S): C 173.748 173.748 174.244 -0.496 RESID 58 (S): CA 60.013 60.013 59.792 0.221 RESID 58 (S): CB 64.173 64.173 63.794 0.379 RESID 58 (S): H 8.058 8.058 8.354 -0.296 RESID 59 (M): N 118.467 118.467 120.201 -1.734 RESID 59 (M): HA 4.475 4.475 4.522 -0.047 RESID 59 (M): C 172.909 172.909 174.301 -1.392 RESID 59 (M): CA 56.185 56.185 54.223 1.962 RESID 59 (M): CB 35.552 35.552 35.227 0.325 RESID 59 (M): H 7.442 7.442 7.499 -0.057 RESID 60 (D): N 121.779 121.779 124.964 -3.185 RESID 60 (D): HA 4.694 4.694 4.742 -0.048 RESID 60 (D): C 176.867 176.867 176.226 0.641 RESID 60 (D): CA 53.281 53.281 53.514 -0.234 RESID 60 (D): CB 40.980 40.980 40.900 0.080 RESID 60 (D): H 8.401 8.401 8.612 -0.211 RESID 61 (L): N 126.474 126.474 127.833 -1.359 RESID 61 (L): HA 4.394 4.394 4.434 -0.040 RESID 61 (L): C 178.536 178.536 177.888 0.648 RESID 61 (L): CA 54.039 54.039 54.497 -0.458 RESID 61 (L): CB 41.613 41.613 41.653 -0.040 RESID 61 (L): H 9.015 9.015 8.618 0.397 RESID 62 (S): N 120.014 120.014 116.768 3.246 RESID 62 (S): HA 4.125 4.125 4.174 -0.049 RESID 62 (S): C 176.669 176.669 175.482 1.187 RESID 62 (S): CA 63.345 63.345 61.529 1.816 RESID 62 (S): CB 62.553 62.553 63.329 -0.776 RESID 62 (S): H 8.871 8.871 8.886 -0.015 RESID 63 (T): N 110.495 110.495 113.905 -3.410 RESID 63 (T): HA 4.510 4.510 4.522 -0.012 RESID 63 (T): C 173.862 173.862 173.094 0.768 RESID 63 (T): CA 61.006 61.006 61.663 -0.657 RESID 63 (T): CB 67.976 67.976 68.541 -0.565 RESID 63 (T): H 8.363 8.363 8.014 0.349 RESID 64 (F): N 123.605 123.605 124.054 -0.449 RESID 64 (F): HA 4.616 4.616 4.768 -0.152 RESID 64 (F): C 173.716 173.716 173.168 0.548 RESID 64 (F): CA 58.017 58.017 56.548 1.469 RESID 64 (F): CB 40.944 40.944 42.675 -1.731 RESID 64 (F): H 7.472 7.472 8.386 -0.914 RESID 65 (D): N 129.564 129.564 127.799 1.765 RESID 65 (D): HA 4.527 4.527 4.598 -0.071 RESID 65 (D): C 173.973 173.973 175.054 -1.081 RESID 65 (D): CA 52.813 52.813 52.088 0.725 RESID 65 (D): CB 41.948 41.948 41.184 0.764 RESID 65 (D): H 8.574 8.574 8.382 0.192 RESID 66 (F): N 128.221 128.221 128.255 -0.034 RESID 66 (F): HA 3.657 3.657 4.493 -0.836 RESID 66 (F): C 177.535 177.535 176.733 0.802 RESID 66 (F): CA 61.746 61.746 60.968 0.778 RESID 66 (F): CB 41.242 41.242 40.063 1.179 RESID 66 (F): H 8.886 8.886 8.199 0.687 RESID 67 (R): N 116.246 116.246 115.160 1.086 RESID 67 (R): HA 4.761 4.761 4.049 0.712 RESID 67 (R): C 178.024 178.024 177.692 0.332 RESID 67 (R): CA 59.661 59.661 57.914 1.747 RESID 67 (R): CB 29.729 29.729 29.441 0.288 RESID 67 (R): H 8.804 8.804 8.496 0.308 RESID 68 (T): N 105.409 105.409 106.594 -1.185 RESID 68 (T): HA 4.199 4.199 4.277 -0.078 RESID 68 (T): C 176.417 176.417 174.826 1.591 RESID 68 (T): CA 62.233 62.233 61.663 0.570 RESID 68 (T): CB 71.221 71.221 70.569 0.652 RESID 68 (T): H 7.407 7.407 8.115 -0.708 RESID 69 (G): N 113.199 113.199 110.796 2.403 RESID 69 (G): CA 47.214 47.214 45.894 1.320 RESID 69 (G): H 8.344 8.344 7.862 0.482 RESID 70 (K): N 116.533 116.533 117.900 -1.367 RESID 70 (K): HA 4.398 4.398 4.600 -0.202 RESID 70 (K): C 175.022 175.022 174.585 0.437 RESID 70 (K): CA 54.613 54.613 53.886 0.727 RESID 70 (K): CB 35.075 35.075 35.906 -0.831 RESID 70 (K): H 6.887 6.887 7.510 -0.623 RESID 71 (M): N 119.590 119.590 122.812 -3.222 RESID 71 (M): HA 4.770 4.770 4.386 0.384 RESID 71 (M): C 175.810 175.810 176.272 -0.462 RESID 71 (M): CA 54.296 54.296 56.271 -1.975 RESID 71 (M): CB 32.118 32.118 33.373 -1.255 RESID 71 (M): H 8.423 8.423 8.716 -0.293 N HA C CA CB H RESID 3 (M): 0.368 -0.065 0.271 -0.121 -0.152 0.224 RESID 4 (E): -2.124 -0.346 1.311 1.774 -2.120 -0.208 RESID 5 (R): 2.208 0.257 -0.689 0.113 0.163 0.003 RESID 6 (K): -0.269 0.099 -0.528 1.523 2.111 0.455 RESID 7 (R): -1.671 1.154 -0.384 -1.116 1.970 -0.343 RESID 8 (W): 2.595 0.163 0.315 0.263 1.171 0.260 RESID 9 (E): -2.171 -0.164 0.121 1.112 0.044 0.103 RESID 10 (C): -3.849 0.171 -0.849 0.697 -1.591 -0.553 RESID 11 (P): ----- 0.290 -0.554 0.071 0.332 ----- RESID 12 (A): -0.451 0.040 -1.306 -0.018 1.202 -0.106 RESID 13 (L): -2.517 -0.208 -1.358 0.233 0.127 -0.157 RESID 14 (P): ----- 0.054 -1.333 -0.327 -0.675 ----- RESID 15 (Q): -1.873 -0.066 0.133 0.608 0.427 -0.284 RESID 16 (G): 2.856 ----- 0.270 0.773 ----- 0.109 RESID 17 (W): -2.349 -0.363 1.646 1.259 0.122 0.029 RESID 18 (E): 0.169 0.165 -1.106 -0.138 0.455 -0.267 RESID 19 (R): 1.939 -0.172 -0.425 -0.256 1.678 0.891 RESID 20 (E): 7.234 0.475 -1.513 0.124 2.534 0.571 RESID 21 (E): 0.368 0.519 0.824 -1.515 -0.199 0.168 RESID 22 (V): 1.399 0.180 -3.680 -0.280 -0.910 0.746 RESID 23 (P): ----- 0.087 0.136 0.069 -0.061 ----- RESID 24 (R): -1.448 -0.011 1.200 0.255 -0.255 0.394 RESID 25 (R): 4.576 -0.009 0.399 0.556 0.154 0.293 RESID 26 (S): 0.696 0.029 -1.177 -0.312 1.095 -0.034 RESID 27 (G): -1.879 ----- -0.364 0.782 ----- 0.754 RESID 28 (L): 1.164 0.090 1.389 0.102 -0.165 0.310 RESID 29 (S): 1.998 0.014 -0.767 -0.220 0.995 0.419 RESID 30 (A): 1.177 0.022 -0.134 -0.271 -0.559 0.163 RESID 31 (G): -2.166 ----- -0.059 0.290 ----- 0.167 RESID 32 (H): -1.018 -0.179 0.312 1.647 -1.556 0.649 RESID 33 (R): 4.714 0.056 0.034 0.202 -0.902 0.109 RESID 34 (D): -0.266 -0.086 -0.898 0.880 0.632 0.100 RESID 35 (V): 0.429 0.316 -0.911 0.009 1.024 -0.257 RESID 36 (F): -1.732 0.838 0.019 -1.671 1.933 0.208 RESID 37 (Y): -2.662 0.758 0.505 1.037 3.115 0.277 RESID 38 (Y): -2.284 0.260 -0.042 -0.144 0.400 0.085 RESID 39 (S): -0.050 -1.963 0.298 0.372 0.154 0.355 RESID 41 (S): ----- -0.032 -0.409 -0.660 0.130 ----- RESID 42 (G): 2.067 ----- -0.023 -0.015 ----- 0.269 RESID 43 (K): 0.626 -0.139 -2.038 -0.167 -0.067 -0.295 RESID 44 (K): 0.438 -0.612 -0.131 0.674 2.647 -0.214 RESID 45 (F): 4.842 -0.200 1.914 1.758 0.844 1.460 RESID 46 (R): -2.773 0.600 0.230 -0.549 2.812 0.583 RESID 47 (S): -0.701 -0.282 -0.872 -0.354 0.526 0.025 RESID 48 (K): -0.117 0.024 ----- 2.107 -0.393 0.414 RESID 49 (P): ----- 0.275 0.609 0.146 -0.133 ----- RESID 50 (Q): -1.624 0.110 1.197 0.260 0.629 -0.812 RESID 51 (L): 1.420 -0.058 -0.292 0.467 2.006 0.337 RESID 52 (A): -0.984 -0.012 2.027 -0.167 -0.226 0.737 RESID 53 (R): -0.970 0.167 -0.097 0.590 0.635 0.179 RESID 54 (Y): 1.648 0.190 0.860 0.684 1.492 -0.188 RESID 55 (L): 4.813 -0.362 1.216 0.981 1.017 0.415 RESID 56 (G): -1.782 ----- -0.315 0.157 ----- -0.114 RESID 57 (G): 0.798 ----- 0.350 1.259 ----- 0.564 RESID 58 (S): -2.081 -0.085 -0.496 0.221 0.379 -0.296 RESID 59 (M): -1.734 -0.047 -1.392 1.962 0.325 -0.057 RESID 60 (D): -3.185 -0.048 0.641 -0.234 0.080 -0.211 RESID 61 (L): -1.359 -0.040 0.648 -0.458 -0.040 0.397 RESID 62 (S): 3.246 -0.049 1.187 1.816 -0.776 -0.015 RESID 63 (T): -3.410 -0.012 0.768 -0.657 -0.565 0.349 RESID 64 (F): -0.449 -0.152 0.548 1.469 -1.731 -0.914 RESID 65 (D): 1.765 -0.071 -1.081 0.725 0.764 0.192 RESID 66 (F): -0.034 -0.836 0.802 0.778 1.179 0.687 RESID 67 (R): 1.086 0.712 0.332 1.747 0.288 0.308 RESID 68 (T): -1.185 -0.078 1.591 0.570 0.652 -0.708 RESID 69 (G): 2.403 ----- ----- 1.320 ----- 0.482 RESID 70 (K): -1.367 -0.202 0.437 0.727 -0.831 -0.623 RESID 71 (M): -3.222 0.384 -0.462 -1.975 -1.255 -0.293 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 63 Average Difference: -0.020 +/- 2.328 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 75 Average Difference: -0.054 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 67 Average Difference: -0.001 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 69 Average Difference: -0.339 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 62 Average Difference: -0.374 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 63 Average Difference: -0.132 +/- 0.427 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.483 0.017 RESID 2 (S): C 174.803 174.803 175.608 -0.805 RESID 2 (S): CA 58.624 58.624 58.521 0.103 RESID 2 (S): CB 63.986 63.986 63.688 0.298 RESID 3 (M): N 122.348 122.348 122.333 0.015 RESID 3 (M): HA 4.546 4.546 4.183 0.363 RESID 3 (M): C 175.969 175.969 175.031 0.938 RESID 3 (M): CA 55.560 55.560 57.133 -1.573 RESID 3 (M): CB 32.667 32.667 32.753 -0.086 RESID 3 (M): H 8.636 8.636 8.463 0.173 RESID 4 (E): N 121.792 121.792 120.681 1.111 RESID 4 (E): HA 4.303 4.303 4.493 -0.190 RESID 4 (E): C 175.884 175.884 175.122 0.762 RESID 4 (E): CA 56.531 56.531 55.711 0.820 RESID 4 (E): CB 30.594 30.594 30.229 0.365 RESID 4 (E): H 8.337 8.337 8.490 -0.153 RESID 5 (R): N 122.592 122.592 123.132 -0.540 RESID 5 (R): HA 4.529 4.529 4.364 0.165 RESID 5 (R): C 175.556 175.556 176.415 -0.859 RESID 5 (R): CA 56.007 56.007 55.661 0.346 RESID 5 (R): CB 31.177 31.177 31.219 -0.042 RESID 5 (R): H 8.319 8.319 8.294 0.025 RESID 6 (K): N 123.750 123.750 122.853 0.897 RESID 6 (K): HA 4.405 4.405 3.899 0.506 RESID 6 (K): C 174.335 174.335 175.201 -0.866 RESID 6 (K): CA 55.587 55.587 55.817 -0.230 RESID 6 (K): CB 34.698 34.698 32.661 2.037 RESID 6 (K): H 8.372 8.372 8.090 0.282 RESID 7 (R): N 121.789 121.789 124.075 -2.286 RESID 7 (R): HA 5.025 5.025 4.224 0.801 RESID 7 (R): C 174.998 174.998 174.296 0.702 RESID 7 (R): CA 54.877 54.877 55.051 -0.174 RESID 7 (R): CB 33.085 33.085 31.274 1.811 RESID 7 (R): H 7.894 7.894 7.788 0.106 RESID 8 (W): N 122.774 122.774 125.249 -2.475 RESID 8 (W): HA 4.971 4.971 5.162 -0.191 RESID 8 (W): C 175.679 175.679 175.249 0.430 RESID 8 (W): CA 56.342 56.342 54.333 2.009 RESID 8 (W): CB 33.044 33.044 30.068 2.976 RESID 8 (W): H 9.002 9.002 7.810 1.192 RESID 9 (E): N 121.587 121.587 121.206 0.381 RESID 9 (E): HA 4.474 4.474 4.392 0.082 RESID 9 (E): C 176.133 176.133 176.572 -0.439 RESID 9 (E): CA 57.487 57.487 57.165 0.322 RESID 9 (E): CB 30.254 30.254 30.192 0.062 RESID 9 (E): H 8.879 8.879 8.575 0.304 RESID 10 (C): N 122.770 122.770 123.161 -0.391 RESID 10 (C): HA 5.225 5.225 4.929 0.296 RESID 10 (C): C 173.480 173.480 174.151 -0.671 RESID 10 (C): CA 56.051 56.051 56.018 0.033 RESID 10 (C): CB 28.275 28.275 27.392 0.883 RESID 10 (C): H 8.351 8.351 8.213 0.138 RESID 11 (P): HA 4.644 4.644 4.424 0.220 RESID 11 (P): C 176.160 176.160 177.230 -1.070 RESID 11 (P): CA 64.764 64.764 64.395 0.369 RESID 11 (P): CB 32.205 32.205 32.195 0.010 RESID 12 (A): N 118.459 118.459 121.148 -2.689 RESID 12 (A): HA 4.264 4.264 4.182 0.082 RESID 12 (A): C 176.998 176.998 177.180 -0.182 RESID 12 (A): CA 53.174 53.174 53.117 0.057 RESID 12 (A): CB 20.196 20.196 18.961 1.235 RESID 12 (A): H 7.635 7.635 8.239 -0.604 RESID 13 (L): N 117.171 117.171 118.594 -1.423 RESID 13 (L): HA 4.315 4.315 4.263 0.052 RESID 13 (L): C 173.277 173.277 174.872 -1.595 RESID 13 (L): CA 52.157 52.157 51.804 0.353 RESID 13 (L): CB 40.980 40.980 40.762 0.218 RESID 13 (L): H 7.449 7.449 7.802 -0.353 RESID 14 (P): HA 4.434 4.434 4.268 0.166 RESID 14 (P): C 174.999 174.999 176.431 -1.432 RESID 14 (P): CA 62.698 62.698 62.949 -0.251 RESID 14 (P): CB 31.811 31.811 32.172 -0.361 RESID 15 (Q): N 120.091 120.091 122.897 -2.806 RESID 15 (Q): HA 4.149 4.149 4.108 0.041 RESID 15 (Q): C 177.099 177.099 177.158 -0.059 RESID 15 (Q): CA 58.333 58.333 57.984 0.349 RESID 15 (Q): CB 28.856 28.856 28.403 0.453 RESID 15 (Q): H 8.368 8.368 8.628 -0.260 RESID 16 (G): N 113.023 113.023 109.516 3.507 RESID 16 (G): C 174.735 174.735 173.887 0.848 RESID 16 (G): CA 45.293 45.293 44.758 0.535 RESID 16 (G): H 8.828 8.828 8.775 0.053 RESID 17 (W): N 121.152 121.152 122.234 -1.082 RESID 17 (W): HA 4.817 4.817 5.071 -0.254 RESID 17 (W): C 177.275 177.275 175.728 1.547 RESID 17 (W): CA 59.153 59.153 57.038 2.115 RESID 17 (W): CB 30.290 30.290 30.262 0.028 RESID 17 (W): H 8.006 8.006 7.948 0.058 RESID 18 (E): N 120.147 120.147 120.340 -0.193 RESID 18 (E): HA 5.255 5.255 4.903 0.352 RESID 18 (E): C 174.373 174.373 174.431 -0.058 RESID 18 (E): CA 55.091 55.091 55.502 -0.411 RESID 18 (E): CB 35.375 35.375 34.407 0.968 RESID 18 (E): H 8.934 8.934 9.426 -0.492 RESID 19 (R): N 122.215 122.215 124.019 -1.804 RESID 19 (R): HA 5.006 5.006 5.021 -0.015 RESID 19 (R): C 174.040 174.040 173.598 0.442 RESID 19 (R): CA 54.366 54.366 54.918 -0.552 RESID 19 (R): CB 34.890 34.890 34.159 0.731 RESID 19 (R): H 9.300 9.300 8.569 0.731 RESID 20 (E): N 127.885 127.885 126.276 1.609 RESID 20 (E): HA 5.285 5.285 4.564 0.721 RESID 20 (E): C 173.582 173.582 174.040 -0.458 RESID 20 (E): CA 54.454 54.454 54.678 -0.224 RESID 20 (E): CB 36.572 36.572 33.898 2.674 RESID 20 (E): H 9.460 9.460 8.326 1.134 RESID 21 (E): N 123.590 123.590 125.459 -1.869 RESID 21 (E): HA 5.318 5.318 4.977 0.341 RESID 21 (E): C 176.091 176.091 175.033 1.058 RESID 21 (E): CA 54.458 54.458 55.018 -0.560 RESID 21 (E): CB 32.852 32.852 32.171 0.681 RESID 21 (E): H 8.580 8.580 8.522 0.058 RESID 22 (V): N 123.718 123.718 123.370 0.348 RESID 22 (V): HA 4.768 4.768 4.620 0.148 RESID 22 (V): C 169.573 169.573 173.414 -3.841 RESID 22 (V): CA 58.989 58.989 59.075 -0.086 RESID 22 (V): CB 35.259 35.259 35.090 0.169 RESID 22 (V): H 9.177 9.177 8.697 0.480 RESID 23 (P): HA 4.755 4.755 4.794 -0.039 RESID 23 (P): C 176.679 176.679 176.693 -0.014 RESID 23 (P): CA 62.464 62.464 62.086 0.378 RESID 23 (P): CB 32.098 32.098 32.343 -0.245 RESID 24 (R): N 123.629 123.629 122.487 1.142 RESID 24 (R): HA 4.488 4.488 4.639 -0.151 RESID 24 (R): C 177.926 177.926 177.298 0.628 RESID 24 (R): CA 56.430 56.430 54.901 1.529 RESID 24 (R): CB 30.988 30.988 30.569 0.419 RESID 24 (R): H 8.726 8.726 8.157 0.569 RESID 25 (R): N 124.327 124.327 118.983 5.344 RESID 25 (R): HA 4.343 4.343 4.549 -0.206 RESID 25 (R): C 176.213 176.213 176.058 0.155 RESID 25 (R): CA 57.470 57.470 55.464 2.006 RESID 25 (R): CB 31.208 31.208 30.425 0.783 RESID 25 (R): H 9.070 9.070 8.677 0.393 RESID 26 (S): N 114.348 114.348 116.078 -1.730 RESID 26 (S): HA 4.652 4.652 4.436 0.216 RESID 26 (S): C 173.704 173.704 175.446 -1.742 RESID 26 (S): CA 57.727 57.727 58.240 -0.513 RESID 26 (S): CB 65.099 65.099 64.407 0.692 RESID 26 (S): H 8.071 8.071 7.868 0.203 RESID 27 (G): N 108.224 108.224 109.452 -1.228 RESID 27 (G): C 175.321 175.321 176.311 -0.990 RESID 27 (G): CA 45.163 45.163 45.962 -0.800 RESID 27 (G): H 8.433 8.433 8.535 -0.102 RESID 28 (L): N 122.251 122.251 120.818 1.433 RESID 28 (L): HA 4.249 4.249 4.228 0.021 RESID 28 (L): C 178.691 178.691 177.927 0.764 RESID 28 (L): CA 56.793 56.793 56.373 0.420 RESID 28 (L): CB 42.183 42.183 42.079 0.104 RESID 28 (L): H 8.752 8.752 8.108 0.644 RESID 29 (S): N 113.375 113.375 113.405 -0.030 RESID 29 (S): HA 4.440 4.440 4.312 0.128 RESID 29 (S): C 173.707 173.707 174.551 -0.844 RESID 29 (S): CA 57.782 57.782 58.079 -0.297 RESID 29 (S): CB 63.353 63.353 62.735 0.618 RESID 29 (S): H 8.397 8.397 7.915 0.482 RESID 30 (A): N 124.539 124.539 123.131 1.408 RESID 30 (A): HA 3.912 3.912 4.490 -0.578 RESID 30 (A): C 178.198 178.198 177.941 0.257 RESID 30 (A): CA 53.576 53.576 52.558 1.018 RESID 30 (A): CB 18.422 18.422 19.540 -1.118 RESID 30 (A): H 7.623 7.623 7.281 0.342 RESID 31 (G): N 109.642 109.642 108.075 1.567 RESID 31 (G): C 174.534 174.534 174.089 0.445 RESID 31 (G): CA 45.242 45.242 45.896 -0.654 RESID 31 (G): H 8.713 8.713 8.978 -0.265 RESID 32 (H): N 119.677 119.677 121.730 -2.053 RESID 32 (H): HA 4.564 4.564 4.591 -0.027 RESID 32 (H): C 174.544 174.544 174.447 0.097 RESID 32 (H): CA 56.416 56.416 56.742 -0.326 RESID 32 (H): CB 29.586 29.586 30.000 -0.414 RESID 32 (H): H 8.304 8.304 7.743 0.561 RESID 33 (R): N 124.677 124.677 125.579 -0.902 RESID 33 (R): HA 4.605 4.605 4.578 0.027 RESID 33 (R): C 174.869 174.869 174.962 -0.093 RESID 33 (R): CA 55.762 55.762 55.498 0.264 RESID 33 (R): CB 31.200 31.200 31.736 -0.536 RESID 33 (R): H 8.731 8.731 8.629 0.102 RESID 34 (D): N 124.378 124.378 125.975 -1.597 RESID 34 (D): HA 4.876 4.876 4.834 0.042 RESID 34 (D): C 174.057 174.057 175.130 -1.073 RESID 34 (D): CA 54.045 54.045 53.462 0.583 RESID 34 (D): CB 43.852 43.852 42.830 1.022 RESID 34 (D): H 8.387 8.387 8.406 -0.019 RESID 35 (V): N 121.095 121.095 120.642 0.453 RESID 35 (V): HA 4.750 4.750 4.332 0.418 RESID 35 (V): C 173.600 173.600 174.852 -1.252 RESID 35 (V): CA 61.357 61.357 61.443 -0.086 RESID 35 (V): CB 34.078 34.078 32.496 1.582 RESID 35 (V): H 8.023 8.023 8.191 -0.168 RESID 36 (F): N 122.163 122.163 126.283 -4.120 RESID 36 (F): HA 5.598 5.598 4.702 0.896 RESID 36 (F): C 174.164 174.164 174.120 0.044 RESID 36 (F): CA 54.708 54.708 56.737 -2.029 RESID 36 (F): CB 43.978 43.978 41.767 2.211 RESID 36 (F): H 8.710 8.710 8.577 0.133 RESID 37 (Y): N 116.406 116.406 119.474 -3.068 RESID 37 (Y): HA 5.687 5.687 4.975 0.712 RESID 37 (Y): C 174.694 174.694 174.020 0.674 RESID 37 (Y): CA 56.864 56.864 56.345 0.519 RESID 37 (Y): CB 43.477 43.477 40.724 2.753 RESID 37 (Y): H 8.552 8.552 8.008 0.544 RESID 38 (Y): N 118.594 118.594 119.934 -1.340 RESID 38 (Y): HA 5.744 5.744 5.071 0.673 RESID 38 (Y): C 175.481 175.481 175.423 0.058 RESID 38 (Y): CA 55.950 55.950 56.344 -0.394 RESID 38 (Y): CB 42.287 42.287 41.987 0.300 RESID 38 (Y): H 9.445 9.445 9.452 -0.007 RESID 39 (S): N 118.327 118.327 116.826 1.501 RESID 39 (S): HA 2.098 2.098 4.261 -2.163 RESID 39 (S): C 174.399 174.399 174.389 0.010 RESID 39 (S): CA 55.375 55.375 54.711 0.665 RESID 39 (S): CB 62.873 62.873 63.911 -1.038 RESID 39 (S): H 8.808 8.808 8.325 0.483 RESID 41 (S): HA 4.452 4.452 4.375 0.077 RESID 41 (S): C 174.963 174.963 175.797 -0.834 RESID 41 (S): CA 57.861 57.861 57.934 -0.073 RESID 41 (S): CB 63.763 63.763 63.380 0.383 RESID 42 (G): N 111.741 111.741 111.195 0.546 RESID 42 (G): C 173.938 173.938 173.894 0.044 RESID 42 (G): CA 45.429 45.429 45.322 0.107 RESID 42 (G): H 8.292 8.292 8.137 0.155 RESID 43 (K): N 122.381 122.381 121.981 0.400 RESID 43 (K): HA 4.091 4.091 4.290 -0.199 RESID 43 (K): C 174.049 174.049 175.652 -1.603 RESID 43 (K): CA 56.509 56.509 55.903 0.606 RESID 43 (K): CB 32.790 32.790 32.933 -0.143 RESID 43 (K): H 7.361 7.361 7.512 -0.151 RESID 44 (K): N 125.831 125.831 128.608 -2.777 RESID 44 (K): HA 4.494 4.494 4.534 -0.040 RESID 44 (K): C 175.970 175.970 175.726 0.244 RESID 44 (K): CA 55.709 55.709 55.946 -0.237 RESID 44 (K): CB 35.640 35.640 33.614 2.026 RESID 44 (K): H 8.078 8.078 8.509 -0.431 RESID 45 (F): N 124.636 124.636 122.846 1.790 RESID 45 (F): HA 4.782 4.782 4.914 -0.132 RESID 45 (F): C 176.205 176.205 174.039 2.166 RESID 45 (F): CA 57.953 57.953 55.860 2.093 RESID 45 (F): CB 42.976 42.976 41.655 1.321 RESID 45 (F): H 9.707 9.707 7.852 1.855 RESID 46 (R): N 117.959 117.959 120.693 -2.734 RESID 46 (R): HA 5.400 5.400 4.809 0.591 RESID 46 (R): C 175.059 175.059 174.878 0.181 RESID 46 (R): CA 55.322 55.322 55.933 -0.611 RESID 46 (R): CB 33.383 33.383 29.776 3.607 RESID 46 (R): H 9.430 9.430 8.918 0.512 RESID 47 (S): N 115.115 115.115 115.847 -0.732 RESID 47 (S): HA 4.069 4.069 4.385 -0.316 RESID 47 (S): C 172.762 172.762 174.029 -1.267 RESID 47 (S): CA 56.797 56.797 57.106 -0.309 RESID 47 (S): CB 66.892 66.892 65.128 1.764 RESID 47 (S): H 7.926 7.926 7.851 0.075 RESID 48 (K): N 122.914 122.914 124.329 -1.415 RESID 48 (K): HA 4.099 4.099 4.136 -0.037 RESID 48 (K): CA 61.570 61.570 60.452 1.118 RESID 48 (K): CB 30.250 30.250 31.058 -0.808 RESID 48 (K): H 8.994 8.994 8.388 0.606 RESID 49 (P): HA 4.384 4.384 4.226 0.158 RESID 49 (P): C 179.505 179.505 178.996 0.509 RESID 49 (P): CA 66.262 66.262 65.920 0.342 RESID 49 (P): CB 31.254 31.254 31.304 -0.050 RESID 50 (Q): N 116.141 116.141 116.920 -0.779 RESID 50 (Q): HA 4.159 4.159 4.211 -0.052 RESID 50 (Q): C 179.539 179.539 178.522 1.017 RESID 50 (Q): CA 59.213 59.213 58.817 0.396 RESID 50 (Q): CB 29.365 29.365 28.065 1.300 RESID 50 (Q): H 7.333 7.333 8.432 -1.099 RESID 51 (L): N 122.318 122.318 121.300 1.018 RESID 51 (L): HA 3.812 3.812 4.046 -0.234 RESID 51 (L): C 177.948 177.948 178.377 -0.429 RESID 51 (L): CA 58.144 58.144 57.900 0.244 RESID 51 (L): CB 43.451 43.451 41.541 1.910 RESID 51 (L): H 7.957 7.957 7.788 0.169 RESID 52 (A): N 120.627 120.627 121.659 -1.032 RESID 52 (A): HA 3.910 3.910 3.962 -0.052 RESID 52 (A): C 181.360 181.360 179.302 2.058 RESID 52 (A): CA 54.894 54.894 55.163 -0.269 RESID 52 (A): CB 18.186 18.186 18.596 -0.410 RESID 52 (A): H 9.134 9.134 8.614 0.520 RESID 53 (R): N 118.087 118.087 119.186 -1.099 RESID 53 (R): HA 4.110 4.110 3.960 0.150 RESID 53 (R): C 178.186 178.186 178.435 -0.249 RESID 53 (R): CA 59.296 59.296 59.301 -0.005 RESID 53 (R): CB 30.555 30.555 30.273 0.281 RESID 53 (R): H 8.095 8.095 8.091 0.004 RESID 54 (Y): N 119.692 119.692 119.379 0.313 RESID 54 (Y): HA 4.377 4.377 4.235 0.142 RESID 54 (Y): C 177.809 177.809 177.205 0.604 RESID 54 (Y): CA 61.342 61.342 61.139 0.203 RESID 54 (Y): CB 40.399 40.399 38.817 1.582 RESID 54 (Y): H 7.584 7.584 7.991 -0.407 RESID 55 (L): N 117.313 117.313 116.100 1.213 RESID 55 (L): HA 4.155 4.155 4.322 -0.167 RESID 55 (L): C 178.784 178.784 178.311 0.473 RESID 55 (L): CA 55.788 55.788 54.399 1.389 RESID 55 (L): CB 42.783 42.783 41.769 1.014 RESID 55 (L): H 8.279 8.279 7.988 0.291 RESID 56 (G): N 108.526 108.526 109.866 -1.340 RESID 56 (G): C 174.749 174.749 176.183 -1.434 RESID 56 (G): CA 46.751 46.751 47.466 -0.715 RESID 56 (G): H 7.911 7.911 8.432 -0.521 RESID 57 (G): N 109.514 109.514 108.424 1.090 RESID 57 (G): C 175.034 175.034 174.732 0.302 RESID 57 (G): CA 45.648 45.648 45.940 -0.292 RESID 57 (G): H 8.644 8.644 8.548 0.096 RESID 58 (S): N 114.666 114.666 115.800 -1.134 RESID 58 (S): HA 4.355 4.355 4.608 -0.253 RESID 58 (S): C 173.748 173.748 174.248 -0.500 RESID 58 (S): CA 60.013 60.013 58.780 1.233 RESID 58 (S): CB 64.173 64.173 64.958 -0.785 RESID 58 (S): H 8.058 8.058 8.023 0.035 RESID 59 (M): N 118.467 118.467 118.767 -0.300 RESID 59 (M): HA 4.475 4.475 4.635 -0.160 RESID 59 (M): C 172.909 172.909 173.099 -0.190 RESID 59 (M): CA 56.185 56.185 56.143 0.042 RESID 59 (M): CB 35.552 35.552 34.965 0.586 RESID 59 (M): H 7.442 7.442 7.864 -0.422 RESID 60 (D): N 121.779 121.779 120.467 1.312 RESID 60 (D): HA 4.694 4.694 4.719 -0.025 RESID 60 (D): C 176.867 176.867 175.587 1.280 RESID 60 (D): CA 53.281 53.281 53.437 -0.156 RESID 60 (D): CB 40.980 40.980 40.131 0.849 RESID 60 (D): H 8.401 8.401 8.417 -0.016 RESID 61 (L): N 126.474 126.474 124.296 2.178 RESID 61 (L): HA 4.394 4.394 4.609 -0.215 RESID 61 (L): C 178.536 178.536 177.941 0.595 RESID 61 (L): CA 54.039 54.039 54.115 -0.076 RESID 61 (L): CB 41.613 41.613 41.697 -0.084 RESID 61 (L): H 9.015 9.015 8.505 0.510 RESID 62 (S): N 120.014 120.014 116.839 3.175 RESID 62 (S): HA 4.125 4.125 4.238 -0.113 RESID 62 (S): C 176.669 176.669 175.106 1.563 RESID 62 (S): CA 63.345 63.345 60.817 2.528 RESID 62 (S): CB 62.553 62.553 63.339 -0.786 RESID 62 (S): H 8.871 8.871 8.074 0.797 RESID 63 (T): N 110.495 110.495 111.648 -1.153 RESID 63 (T): HA 4.510 4.510 4.435 0.075 RESID 63 (T): C 173.862 173.862 173.931 -0.069 RESID 63 (T): CA 61.006 61.006 60.759 0.247 RESID 63 (T): CB 67.976 67.976 68.598 -0.622 RESID 63 (T): H 8.363 8.363 7.904 0.459 RESID 64 (F): N 123.605 123.605 124.767 -1.162 RESID 64 (F): HA 4.616 4.616 4.970 -0.354 RESID 64 (F): C 173.716 173.716 173.981 -0.265 RESID 64 (F): CA 58.017 58.017 56.302 1.715 RESID 64 (F): CB 40.944 40.944 41.365 -0.421 RESID 64 (F): H 7.472 7.472 7.903 -0.431 RESID 65 (D): N 129.564 129.564 127.864 1.700 RESID 65 (D): HA 4.527 4.527 4.412 0.115 RESID 65 (D): C 173.973 173.973 175.057 -1.084 RESID 65 (D): CA 52.813 52.813 52.440 0.373 RESID 65 (D): CB 41.948 41.948 41.871 0.077 RESID 65 (D): H 8.574 8.574 8.463 0.111 RESID 66 (F): N 128.221 128.221 127.532 0.689 RESID 66 (F): HA 3.657 3.657 4.183 -0.526 RESID 66 (F): C 177.535 177.535 175.830 1.705 RESID 66 (F): CA 61.746 61.746 59.843 1.903 RESID 66 (F): CB 41.242 41.242 40.105 1.137 RESID 66 (F): H 8.886 8.886 8.644 0.242 RESID 67 (R): N 116.246 116.246 117.025 -0.779 RESID 67 (R): HA 4.761 4.761 4.083 0.678 RESID 67 (R): C 178.024 178.024 177.213 0.811 RESID 67 (R): CA 59.661 59.661 58.353 1.308 RESID 67 (R): CB 29.729 29.729 30.710 -0.981 RESID 67 (R): H 8.804 8.804 8.184 0.620 RESID 68 (T): N 105.409 105.409 107.963 -2.554 RESID 68 (T): HA 4.199 4.199 4.269 -0.070 RESID 68 (T): C 176.417 176.417 174.656 1.761 RESID 68 (T): CA 62.233 62.233 61.652 0.581 RESID 68 (T): CB 71.221 71.221 70.034 1.188 RESID 68 (T): H 7.407 7.407 7.971 -0.564 RESID 69 (G): N 113.199 113.199 110.870 2.329 RESID 69 (G): CA 47.214 47.214 45.743 1.471 RESID 69 (G): H 8.344 8.344 7.610 0.734 RESID 70 (K): N 116.533 116.533 117.400 -0.867 RESID 70 (K): HA 4.398 4.398 4.722 -0.324 RESID 70 (K): C 175.022 175.022 174.280 0.742 RESID 70 (K): CA 54.613 54.613 54.072 0.541 RESID 70 (K): CB 35.075 35.075 35.172 -0.097 RESID 70 (K): H 6.887 6.887 7.489 -0.602 RESID 71 (M): N 119.590 119.590 124.468 -4.878 RESID 71 (M): HA 4.770 4.770 4.747 0.023 RESID 71 (M): C 175.810 175.810 175.404 0.406 RESID 71 (M): CA 54.296 54.296 54.807 -0.511 RESID 71 (M): CB 32.118 32.118 33.501 -1.383 RESID 71 (M): H 8.423 8.423 8.797 -0.374 N HA C CA CB H RESID 3 (M): 0.015 0.363 0.938 -1.573 -0.086 0.173 RESID 4 (E): 1.111 -0.190 0.762 0.820 0.365 -0.153 RESID 5 (R): -0.540 0.165 -0.859 0.346 -0.042 0.025 RESID 6 (K): 0.897 0.506 -0.866 -0.230 2.037 0.282 RESID 7 (R): -2.286 0.801 0.702 -0.174 1.811 0.106 RESID 8 (W): -2.475 -0.191 0.430 2.009 2.976 1.192 RESID 9 (E): 0.381 0.082 -0.439 0.322 0.062 0.304 RESID 10 (C): -0.391 0.296 -0.671 0.033 0.883 0.138 RESID 11 (P): ----- 0.220 -1.070 0.369 0.010 ----- RESID 12 (A): -2.689 0.082 -0.182 0.057 1.235 -0.604 RESID 13 (L): -1.423 0.052 -1.595 0.353 0.218 -0.353 RESID 14 (P): ----- 0.166 -1.432 -0.251 -0.361 ----- RESID 15 (Q): -2.806 0.041 -0.059 0.349 0.453 -0.260 RESID 16 (G): 3.507 ----- 0.848 0.535 ----- 0.053 RESID 17 (W): -1.082 -0.254 1.547 2.115 0.028 0.058 RESID 18 (E): -0.193 0.352 -0.058 -0.411 0.968 -0.492 RESID 19 (R): -1.804 -0.015 0.442 -0.552 0.731 0.731 RESID 20 (E): 1.609 0.721 -0.458 -0.224 2.674 1.134 RESID 21 (E): -1.869 0.341 1.058 -0.560 0.681 0.058 RESID 22 (V): 0.348 0.148 -3.841 -0.086 0.169 0.480 RESID 23 (P): ----- -0.039 -0.014 0.378 -0.245 ----- RESID 24 (R): 1.142 -0.151 0.628 1.529 0.419 0.569 RESID 25 (R): 5.344 -0.206 0.155 2.006 0.783 0.393 RESID 26 (S): -1.730 0.216 -1.742 -0.513 0.692 0.203 RESID 27 (G): -1.228 ----- -0.990 -0.800 ----- -0.102 RESID 28 (L): 1.433 0.021 0.764 0.420 0.104 0.644 RESID 29 (S): -0.030 0.128 -0.844 -0.297 0.618 0.482 RESID 30 (A): 1.408 -0.578 0.257 1.018 -1.118 0.342 RESID 31 (G): 1.567 ----- 0.445 -0.654 ----- -0.265 RESID 32 (H): -2.053 -0.027 0.097 -0.326 -0.414 0.561 RESID 33 (R): -0.902 0.027 -0.093 0.264 -0.536 0.102 RESID 34 (D): -1.597 0.042 -1.073 0.583 1.022 -0.019 RESID 35 (V): 0.453 0.418 -1.252 -0.086 1.582 -0.168 RESID 36 (F): -4.120 0.896 0.044 -2.029 2.211 0.133 RESID 37 (Y): -3.068 0.712 0.674 0.519 2.753 0.544 RESID 38 (Y): -1.340 0.673 0.058 -0.394 0.300 -0.007 RESID 39 (S): 1.501 -2.163 0.010 0.665 -1.038 0.483 RESID 41 (S): ----- 0.077 -0.834 -0.073 0.383 ----- RESID 42 (G): 0.546 ----- 0.044 0.107 ----- 0.155 RESID 43 (K): 0.400 -0.199 -1.603 0.606 -0.143 -0.151 RESID 44 (K): -2.777 -0.040 0.244 -0.237 2.026 -0.431 RESID 45 (F): 1.790 -0.132 2.166 2.093 1.321 1.855 RESID 46 (R): -2.734 0.591 0.181 -0.611 3.607 0.512 RESID 47 (S): -0.732 -0.316 -1.267 -0.309 1.764 0.075 RESID 48 (K): -1.415 -0.037 ----- 1.118 -0.808 0.606 RESID 49 (P): ----- 0.158 0.509 0.342 -0.050 ----- RESID 50 (Q): -0.779 -0.052 1.017 0.396 1.300 -1.099 RESID 51 (L): 1.018 -0.234 -0.429 0.244 1.910 0.169 RESID 52 (A): -1.032 -0.052 2.058 -0.269 -0.410 0.520 RESID 53 (R): -1.099 0.150 -0.249 -0.005 0.281 0.004 RESID 54 (Y): 0.313 0.142 0.604 0.203 1.582 -0.407 RESID 55 (L): 1.213 -0.167 0.473 1.389 1.014 0.291 RESID 56 (G): -1.340 ----- -1.434 -0.715 ----- -0.521 RESID 57 (G): 1.090 ----- 0.302 -0.292 ----- 0.096 RESID 58 (S): -1.134 -0.253 -0.500 1.233 -0.785 0.035 RESID 59 (M): -0.300 -0.160 -0.190 0.042 0.586 -0.422 RESID 60 (D): 1.312 -0.025 1.280 -0.156 0.849 -0.016 RESID 61 (L): 2.178 -0.215 0.595 -0.076 -0.084 0.510 RESID 62 (S): 3.175 -0.113 1.563 2.528 -0.786 0.797 RESID 63 (T): -1.153 0.075 -0.069 0.247 -0.622 0.459 RESID 64 (F): -1.162 -0.354 -0.265 1.715 -0.421 -0.431 RESID 65 (D): 1.700 0.115 -1.084 0.373 0.077 0.111 RESID 66 (F): 0.689 -0.526 1.705 1.903 1.137 0.242 RESID 67 (R): -0.779 0.678 0.811 1.308 -0.981 0.620 RESID 68 (T): -2.554 -0.070 1.761 0.581 1.188 -0.564 RESID 69 (G): 2.329 ----- ----- 1.471 ----- 0.734 RESID 70 (K): -0.867 -0.324 0.742 0.541 -0.097 -0.602 RESID 71 (M): -4.878 0.023 0.406 -0.511 -1.383 -0.374 DATA CS_STAT_INFO N RMS: 1.886 ppm Count: 63 Average Difference: 0.316 +/- 1.874 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 75 Average Difference: -0.076 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 67 Average Difference: -0.001 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 69 Average Difference: -0.302 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 62 Average Difference: -0.560 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 63 Average Difference: -0.151 +/- 0.492 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.680 -0.180 RESID 2 (S): C 174.803 174.803 173.402 1.401 RESID 2 (S): CA 58.624 58.624 57.367 1.257 RESID 2 (S): CB 63.986 63.986 64.226 -0.240 RESID 3 (M): N 122.348 122.348 122.280 0.068 RESID 3 (M): HA 4.546 4.546 4.446 0.100 RESID 3 (M): C 175.969 175.969 175.435 0.534 RESID 3 (M): CA 55.560 55.560 55.811 -0.251 RESID 3 (M): CB 32.667 32.667 31.789 0.878 RESID 3 (M): H 8.636 8.636 8.398 0.238 RESID 4 (E): N 121.792 121.792 122.682 -0.890 RESID 4 (E): HA 4.303 4.303 4.463 -0.160 RESID 4 (E): C 175.884 175.884 175.661 0.223 RESID 4 (E): CA 56.531 56.531 55.455 1.076 RESID 4 (E): CB 30.594 30.594 31.456 -0.862 RESID 4 (E): H 8.337 8.337 8.279 0.058 RESID 5 (R): N 122.592 122.592 116.823 5.769 RESID 5 (R): HA 4.529 4.529 3.948 0.581 RESID 5 (R): C 175.556 175.556 175.061 0.495 RESID 5 (R): CA 56.007 56.007 56.856 -0.849 RESID 5 (R): CB 31.177 31.177 28.308 2.869 RESID 5 (R): H 8.319 8.319 8.498 -0.179 RESID 6 (K): N 123.750 123.750 122.112 1.638 RESID 6 (K): HA 4.405 4.405 4.483 -0.078 RESID 6 (K): C 174.335 174.335 175.069 -0.734 RESID 6 (K): CA 55.587 55.587 53.762 1.825 RESID 6 (K): CB 34.698 34.698 33.635 1.063 RESID 6 (K): H 8.372 8.372 7.508 0.864 RESID 7 (R): N 121.789 121.789 124.556 -2.767 RESID 7 (R): HA 5.025 5.025 4.882 0.143 RESID 7 (R): C 174.998 174.998 175.386 -0.388 RESID 7 (R): CA 54.877 54.877 55.171 -0.294 RESID 7 (R): CB 33.085 33.085 30.752 2.333 RESID 7 (R): H 7.894 7.894 8.359 -0.465 RESID 8 (W): N 122.774 122.774 125.061 -2.287 RESID 8 (W): HA 4.971 4.971 4.972 -0.001 RESID 8 (W): C 175.679 175.679 175.696 -0.017 RESID 8 (W): CA 56.342 56.342 54.759 1.583 RESID 8 (W): CB 33.044 33.044 30.652 2.392 RESID 8 (W): H 9.002 9.002 8.378 0.624 RESID 9 (E): N 121.587 121.587 119.746 1.841 RESID 9 (E): HA 4.474 4.474 4.465 0.009 RESID 9 (E): C 176.133 176.133 175.757 0.376 RESID 9 (E): CA 57.487 57.487 56.162 1.325 RESID 9 (E): CB 30.254 30.254 31.305 -1.051 RESID 9 (E): H 8.879 8.879 8.643 0.236 RESID 10 (C): N 122.770 122.770 126.957 -4.187 RESID 10 (C): HA 5.225 5.225 5.091 0.134 RESID 10 (C): C 173.480 173.480 174.300 -0.820 RESID 10 (C): CA 56.051 56.051 55.346 0.705 RESID 10 (C): CB 28.275 28.275 29.051 -0.776 RESID 10 (C): H 8.351 8.351 8.906 -0.555 RESID 11 (P): HA 4.644 4.644 4.303 0.341 RESID 11 (P): C 176.160 176.160 176.805 -0.645 RESID 11 (P): CA 64.764 64.764 65.023 -0.259 RESID 11 (P): CB 32.205 32.205 31.996 0.209 RESID 12 (A): N 118.459 118.459 117.980 0.479 RESID 12 (A): HA 4.264 4.264 4.151 0.113 RESID 12 (A): C 176.998 176.998 177.821 -0.823 RESID 12 (A): CA 53.174 53.174 53.129 0.045 RESID 12 (A): CB 20.196 20.196 19.195 1.000 RESID 12 (A): H 7.635 7.635 8.263 -0.628 RESID 13 (L): N 117.171 117.171 118.998 -1.827 RESID 13 (L): HA 4.315 4.315 4.358 -0.043 RESID 13 (L): C 173.277 173.277 174.582 -1.305 RESID 13 (L): CA 52.157 52.157 51.701 0.456 RESID 13 (L): CB 40.980 40.980 41.724 -0.744 RESID 13 (L): H 7.449 7.449 7.429 0.020 RESID 14 (P): HA 4.434 4.434 4.353 0.081 RESID 14 (P): C 174.999 174.999 176.511 -1.512 RESID 14 (P): CA 62.698 62.698 62.981 -0.283 RESID 14 (P): CB 31.811 31.811 32.278 -0.467 RESID 15 (Q): N 120.091 120.091 120.617 -0.526 RESID 15 (Q): HA 4.149 4.149 4.073 0.076 RESID 15 (Q): C 177.099 177.099 176.863 0.236 RESID 15 (Q): CA 58.333 58.333 57.873 0.460 RESID 15 (Q): CB 28.856 28.856 28.584 0.272 RESID 15 (Q): H 8.368 8.368 8.644 -0.276 RESID 16 (G): N 113.023 113.023 110.813 2.210 RESID 16 (G): C 174.735 174.735 174.577 0.158 RESID 16 (G): CA 45.293 45.293 44.451 0.842 RESID 16 (G): H 8.828 8.828 8.768 0.060 RESID 17 (W): N 121.152 121.152 123.577 -2.425 RESID 17 (W): HA 4.817 4.817 5.119 -0.302 RESID 17 (W): C 177.275 177.275 176.058 1.217 RESID 17 (W): CA 59.153 59.153 57.544 1.609 RESID 17 (W): CB 30.290 30.290 30.129 0.161 RESID 17 (W): H 8.006 8.006 8.024 -0.018 RESID 18 (E): N 120.147 120.147 119.194 0.953 RESID 18 (E): HA 5.255 5.255 4.929 0.326 RESID 18 (E): C 174.373 174.373 174.798 -0.425 RESID 18 (E): CA 55.091 55.091 55.284 -0.193 RESID 18 (E): CB 35.375 35.375 34.928 0.447 RESID 18 (E): H 8.934 8.934 8.472 0.462 RESID 19 (R): N 122.215 122.215 121.927 0.288 RESID 19 (R): HA 5.006 5.006 4.547 0.459 RESID 19 (R): C 174.040 174.040 174.163 -0.123 RESID 19 (R): CA 54.366 54.366 54.608 -0.242 RESID 19 (R): CB 34.890 34.890 33.911 0.979 RESID 19 (R): H 9.300 9.300 8.780 0.520 RESID 20 (E): N 127.885 127.885 121.783 6.102 RESID 20 (E): HA 5.285 5.285 4.979 0.306 RESID 20 (E): C 173.582 173.582 174.428 -0.846 RESID 20 (E): CA 54.454 54.454 54.712 -0.258 RESID 20 (E): CB 36.572 36.572 34.054 2.518 RESID 20 (E): H 9.460 9.460 8.329 1.131 RESID 21 (E): N 123.590 123.590 125.574 -1.984 RESID 21 (E): HA 5.318 5.318 4.679 0.639 RESID 21 (E): C 176.091 176.091 175.016 1.075 RESID 21 (E): CA 54.458 54.458 54.413 0.045 RESID 21 (E): CB 32.852 32.852 31.372 1.480 RESID 21 (E): H 8.580 8.580 7.956 0.624 RESID 22 (V): N 123.718 123.718 125.054 -1.336 RESID 22 (V): HA 4.768 4.768 4.548 0.220 RESID 22 (V): C 169.573 169.573 173.728 -4.155 RESID 22 (V): CA 58.989 58.989 58.155 0.834 RESID 22 (V): CB 35.259 35.259 34.365 0.894 RESID 22 (V): H 9.177 9.177 8.637 0.540 RESID 23 (P): HA 4.755 4.755 4.724 0.031 RESID 23 (P): C 176.679 176.679 176.190 0.489 RESID 23 (P): CA 62.464 62.464 62.217 0.247 RESID 23 (P): CB 32.098 32.098 32.765 -0.667 RESID 24 (R): N 123.629 123.629 119.852 3.777 RESID 24 (R): HA 4.488 4.488 4.699 -0.211 RESID 24 (R): C 177.926 177.926 177.111 0.815 RESID 24 (R): CA 56.430 56.430 54.683 1.747 RESID 24 (R): CB 30.988 30.988 31.146 -0.158 RESID 24 (R): H 8.726 8.726 8.444 0.282 RESID 25 (R): N 124.327 124.327 124.197 0.130 RESID 25 (R): HA 4.343 4.343 4.235 0.108 RESID 25 (R): C 176.213 176.213 176.415 -0.202 RESID 25 (R): CA 57.470 57.470 57.404 0.066 RESID 25 (R): CB 31.208 31.208 31.009 0.199 RESID 25 (R): H 9.070 9.070 8.898 0.172 RESID 26 (S): N 114.348 114.348 115.847 -1.499 RESID 26 (S): HA 4.652 4.652 4.157 0.495 RESID 26 (S): C 173.704 173.704 175.325 -1.621 RESID 26 (S): CA 57.727 57.727 60.311 -2.584 RESID 26 (S): CB 65.099 65.099 62.658 2.441 RESID 26 (S): H 8.071 8.071 8.046 0.025 RESID 27 (G): N 108.224 108.224 109.733 -1.509 RESID 27 (G): C 175.321 175.321 175.063 0.258 RESID 27 (G): CA 45.163 45.163 45.005 0.158 RESID 27 (G): H 8.433 8.433 8.265 0.168 RESID 28 (L): N 122.251 122.251 121.482 0.769 RESID 28 (L): HA 4.249 4.249 4.294 -0.045 RESID 28 (L): C 178.691 178.691 177.969 0.722 RESID 28 (L): CA 56.793 56.793 56.624 0.169 RESID 28 (L): CB 42.183 42.183 42.123 0.060 RESID 28 (L): H 8.752 8.752 7.975 0.777 RESID 29 (S): N 113.375 113.375 113.239 0.136 RESID 29 (S): HA 4.440 4.440 4.433 0.007 RESID 29 (S): C 173.707 173.707 174.058 -0.351 RESID 29 (S): CA 57.782 57.782 58.443 -0.661 RESID 29 (S): CB 63.353 63.353 63.072 0.281 RESID 29 (S): H 8.397 8.397 8.071 0.326 RESID 30 (A): N 124.539 124.539 121.738 2.801 RESID 30 (A): HA 3.912 3.912 4.124 -0.212 RESID 30 (A): C 178.198 178.198 177.854 0.344 RESID 30 (A): CA 53.576 53.576 53.581 -0.005 RESID 30 (A): CB 18.422 18.422 18.770 -0.348 RESID 30 (A): H 7.623 7.623 7.026 0.597 RESID 31 (G): N 109.642 109.642 112.313 -2.671 RESID 31 (G): C 174.534 174.534 174.369 0.165 RESID 31 (G): CA 45.242 45.242 44.753 0.489 RESID 31 (G): H 8.713 8.713 8.286 0.427 RESID 32 (H): N 119.677 119.677 120.985 -1.308 RESID 32 (H): HA 4.564 4.564 4.694 -0.130 RESID 32 (H): C 174.544 174.544 173.887 0.657 RESID 32 (H): CA 56.416 56.416 56.338 0.078 RESID 32 (H): CB 29.586 29.586 31.006 -1.419 RESID 32 (H): H 8.304 8.304 7.568 0.736 RESID 33 (R): N 124.677 124.677 118.666 6.011 RESID 33 (R): HA 4.605 4.605 4.802 -0.197 RESID 33 (R): C 174.869 174.869 174.949 -0.080 RESID 33 (R): CA 55.762 55.762 54.977 0.785 RESID 33 (R): CB 31.200 31.200 33.427 -2.227 RESID 33 (R): H 8.731 8.731 8.404 0.327 RESID 34 (D): N 124.378 124.378 121.910 2.468 RESID 34 (D): HA 4.876 4.876 5.077 -0.201 RESID 34 (D): C 174.057 174.057 174.682 -0.625 RESID 34 (D): CA 54.045 54.045 53.248 0.797 RESID 34 (D): CB 43.852 43.852 44.925 -1.073 RESID 34 (D): H 8.387 8.387 9.018 -0.631 RESID 35 (V): N 121.095 121.095 120.561 0.534 RESID 35 (V): HA 4.750 4.750 4.607 0.143 RESID 35 (V): C 173.600 173.600 174.563 -0.963 RESID 35 (V): CA 61.357 61.357 61.359 -0.002 RESID 35 (V): CB 34.078 34.078 33.009 1.069 RESID 35 (V): H 8.023 8.023 8.389 -0.366 RESID 36 (F): N 122.163 122.163 124.308 -2.145 RESID 36 (F): HA 5.598 5.598 4.787 0.811 RESID 36 (F): C 174.164 174.164 173.808 0.356 RESID 36 (F): CA 54.708 54.708 56.309 -1.601 RESID 36 (F): CB 43.978 43.978 43.154 0.824 RESID 36 (F): H 8.710 8.710 8.428 0.282 RESID 37 (Y): N 116.406 116.406 117.042 -0.636 RESID 37 (Y): HA 5.687 5.687 5.144 0.543 RESID 37 (Y): C 174.694 174.694 174.574 0.120 RESID 37 (Y): CA 56.864 56.864 56.082 0.782 RESID 37 (Y): CB 43.477 43.477 41.914 1.563 RESID 37 (Y): H 8.552 8.552 8.237 0.315 RESID 38 (Y): N 118.594 118.594 120.957 -2.363 RESID 38 (Y): HA 5.744 5.744 5.276 0.468 RESID 38 (Y): C 175.481 175.481 175.910 -0.429 RESID 38 (Y): CA 55.950 55.950 56.754 -0.804 RESID 38 (Y): CB 42.287 42.287 40.627 1.660 RESID 38 (Y): H 9.445 9.445 9.127 0.318 RESID 39 (S): N 118.327 118.327 120.038 -1.711 RESID 39 (S): HA 2.098 2.098 3.887 -1.789 RESID 39 (S): C 174.399 174.399 173.743 0.656 RESID 39 (S): CA 55.375 55.375 55.062 0.312 RESID 39 (S): CB 62.873 62.873 60.948 1.925 RESID 39 (S): H 8.808 8.808 8.195 0.613 RESID 41 (S): HA 4.452 4.452 4.396 0.056 RESID 41 (S): C 174.963 174.963 175.148 -0.185 RESID 41 (S): CA 57.861 57.861 57.780 0.081 RESID 41 (S): CB 63.763 63.763 63.205 0.558 RESID 42 (G): N 111.741 111.741 110.016 1.725 RESID 42 (G): C 173.938 173.938 173.829 0.109 RESID 42 (G): CA 45.429 45.429 45.703 -0.274 RESID 42 (G): H 8.292 8.292 7.844 0.448 RESID 43 (K): N 122.381 122.381 120.706 1.675 RESID 43 (K): HA 4.091 4.091 4.142 -0.051 RESID 43 (K): C 174.049 174.049 176.224 -2.175 RESID 43 (K): CA 56.509 56.509 56.856 -0.347 RESID 43 (K): CB 32.790 32.790 33.017 -0.227 RESID 43 (K): H 7.361 7.361 7.923 -0.562 RESID 44 (K): N 125.831 125.831 125.915 -0.084 RESID 44 (K): HA 4.494 4.494 4.744 -0.250 RESID 44 (K): C 175.970 175.970 176.066 -0.096 RESID 44 (K): CA 55.709 55.709 55.379 0.330 RESID 44 (K): CB 35.640 35.640 32.589 3.051 RESID 44 (K): H 8.078 8.078 8.343 -0.265 RESID 45 (F): N 124.636 124.636 120.692 3.944 RESID 45 (F): HA 4.782 4.782 5.050 -0.268 RESID 45 (F): C 176.205 176.205 173.849 2.356 RESID 45 (F): CA 57.953 57.953 56.225 1.728 RESID 45 (F): CB 42.976 42.976 42.068 0.908 RESID 45 (F): H 9.707 9.707 8.034 1.673 RESID 46 (R): N 117.959 117.959 120.704 -2.745 RESID 46 (R): HA 5.400 5.400 4.841 0.559 RESID 46 (R): C 175.059 175.059 174.469 0.590 RESID 46 (R): CA 55.322 55.322 55.641 -0.319 RESID 46 (R): CB 33.383 33.383 29.864 3.519 RESID 46 (R): H 9.430 9.430 8.944 0.486 RESID 47 (S): N 115.115 115.115 115.978 -0.863 RESID 47 (S): HA 4.069 4.069 4.209 -0.140 RESID 47 (S): C 172.762 172.762 174.815 -2.053 RESID 47 (S): CA 56.797 56.797 56.921 -0.124 RESID 47 (S): CB 66.892 66.892 64.919 1.973 RESID 47 (S): H 7.926 7.926 8.159 -0.233 RESID 48 (K): N 122.914 122.914 128.972 -6.058 RESID 48 (K): HA 4.099 4.099 4.485 -0.386 RESID 48 (K): CA 61.570 61.570 60.508 1.062 RESID 48 (K): CB 30.250 30.250 30.765 -0.515 RESID 48 (K): H 8.994 8.994 8.768 0.226 RESID 49 (P): HA 4.384 4.384 4.250 0.134 RESID 49 (P): C 179.505 179.505 179.033 0.472 RESID 49 (P): CA 66.262 66.262 65.654 0.608 RESID 49 (P): CB 31.254 31.254 31.184 0.070 RESID 50 (Q): N 116.141 116.141 118.091 -1.950 RESID 50 (Q): HA 4.159 4.159 4.125 0.034 RESID 50 (Q): C 179.539 179.539 178.082 1.457 RESID 50 (Q): CA 59.213 59.213 58.792 0.421 RESID 50 (Q): CB 29.365 29.365 28.187 1.178 RESID 50 (Q): H 7.333 7.333 8.268 -0.935 RESID 51 (L): N 122.318 122.318 120.384 1.934 RESID 51 (L): HA 3.812 3.812 3.574 0.238 RESID 51 (L): C 177.948 177.948 178.147 -0.199 RESID 51 (L): CA 58.144 58.144 57.276 0.868 RESID 51 (L): CB 43.451 43.451 41.649 1.802 RESID 51 (L): H 7.957 7.957 7.523 0.434 RESID 52 (A): N 120.627 120.627 120.984 -0.357 RESID 52 (A): HA 3.910 3.910 3.883 0.027 RESID 52 (A): C 181.360 181.360 179.349 2.011 RESID 52 (A): CA 54.894 54.894 54.953 -0.059 RESID 52 (A): CB 18.186 18.186 18.165 0.021 RESID 52 (A): H 9.134 9.134 7.780 1.354 RESID 53 (R): N 118.087 118.087 119.839 -1.752 RESID 53 (R): HA 4.110 4.110 3.967 0.143 RESID 53 (R): C 178.186 178.186 178.820 -0.634 RESID 53 (R): CA 59.296 59.296 58.800 0.496 RESID 53 (R): CB 30.555 30.555 29.974 0.581 RESID 53 (R): H 8.095 8.095 7.783 0.312 RESID 54 (Y): N 119.692 119.692 120.817 -1.125 RESID 54 (Y): HA 4.377 4.377 4.244 0.133 RESID 54 (Y): C 177.809 177.809 177.541 0.268 RESID 54 (Y): CA 61.342 61.342 61.243 0.099 RESID 54 (Y): CB 40.399 40.399 38.756 1.643 RESID 54 (Y): H 7.584 7.584 7.693 -0.109 RESID 55 (L): N 117.313 117.313 116.200 1.113 RESID 55 (L): HA 4.155 4.155 4.235 -0.080 RESID 55 (L): C 178.784 178.784 177.051 1.733 RESID 55 (L): CA 55.788 55.788 55.198 0.590 RESID 55 (L): CB 42.783 42.783 41.360 1.423 RESID 55 (L): H 8.279 8.279 7.722 0.557 RESID 56 (G): N 108.526 108.526 106.564 1.962 RESID 56 (G): C 174.749 174.749 175.473 -0.724 RESID 56 (G): CA 46.751 46.751 45.153 1.598 RESID 56 (G): H 7.911 7.911 7.532 0.379 RESID 57 (G): N 109.514 109.514 107.949 1.565 RESID 57 (G): C 175.034 175.034 175.388 -0.354 RESID 57 (G): CA 45.648 45.648 45.988 -0.340 RESID 57 (G): H 8.644 8.644 7.927 0.717 RESID 58 (S): N 114.666 114.666 113.093 1.573 RESID 58 (S): HA 4.355 4.355 4.326 0.029 RESID 58 (S): C 173.748 173.748 174.517 -0.769 RESID 58 (S): CA 60.013 60.013 59.281 0.733 RESID 58 (S): CB 64.173 64.173 64.571 -0.398 RESID 58 (S): H 8.058 8.058 7.779 0.279 RESID 59 (M): N 118.467 118.467 120.099 -1.632 RESID 59 (M): HA 4.475 4.475 4.551 -0.076 RESID 59 (M): C 172.909 172.909 173.896 -0.987 RESID 59 (M): CA 56.185 56.185 55.061 1.124 RESID 59 (M): CB 35.552 35.552 35.995 -0.443 RESID 59 (M): H 7.442 7.442 7.103 0.339 RESID 60 (D): N 121.779 121.779 124.082 -2.303 RESID 60 (D): HA 4.694 4.694 4.777 -0.083 RESID 60 (D): C 176.867 176.867 175.764 1.103 RESID 60 (D): CA 53.281 53.281 53.976 -0.695 RESID 60 (D): CB 40.980 40.980 40.335 0.645 RESID 60 (D): H 8.401 8.401 8.548 -0.147 RESID 61 (L): N 126.474 126.474 126.734 -0.260 RESID 61 (L): HA 4.394 4.394 4.531 -0.137 RESID 61 (L): C 178.536 178.536 178.263 0.273 RESID 61 (L): CA 54.039 54.039 54.896 -0.857 RESID 61 (L): CB 41.613 41.613 42.068 -0.455 RESID 61 (L): H 9.015 9.015 8.451 0.564 RESID 62 (S): N 120.014 120.014 116.355 3.659 RESID 62 (S): HA 4.125 4.125 4.260 -0.135 RESID 62 (S): C 176.669 176.669 175.588 1.081 RESID 62 (S): CA 63.345 63.345 61.618 1.727 RESID 62 (S): CB 62.553 62.553 63.237 -0.684 RESID 62 (S): H 8.871 8.871 8.437 0.434 RESID 63 (T): N 110.495 110.495 110.277 0.218 RESID 63 (T): HA 4.510 4.510 4.361 0.149 RESID 63 (T): C 173.862 173.862 173.944 -0.082 RESID 63 (T): CA 61.006 61.006 62.192 -1.186 RESID 63 (T): CB 67.976 67.976 69.590 -1.614 RESID 63 (T): H 8.363 8.363 7.670 0.693 RESID 64 (F): N 123.605 123.605 123.600 0.005 RESID 64 (F): HA 4.616 4.616 4.548 0.068 RESID 64 (F): C 173.716 173.716 174.060 -0.344 RESID 64 (F): CA 58.017 58.017 57.495 0.522 RESID 64 (F): CB 40.944 40.944 40.156 0.788 RESID 64 (F): H 7.472 7.472 8.033 -0.561 RESID 65 (D): N 129.564 129.564 127.537 2.027 RESID 65 (D): HA 4.527 4.527 4.445 0.082 RESID 65 (D): C 173.973 173.973 175.243 -1.270 RESID 65 (D): CA 52.813 52.813 53.611 -0.798 RESID 65 (D): CB 41.948 41.948 41.958 -0.009 RESID 65 (D): H 8.574 8.574 8.062 0.512 RESID 66 (F): N 128.221 128.221 125.958 2.263 RESID 66 (F): HA 3.657 3.657 4.294 -0.637 RESID 66 (F): C 177.535 177.535 176.985 0.550 RESID 66 (F): CA 61.746 61.746 61.206 0.539 RESID 66 (F): CB 41.242 41.242 40.136 1.106 RESID 66 (F): H 8.886 8.886 8.553 0.333 RESID 67 (R): N 116.246 116.246 120.286 -4.040 RESID 67 (R): HA 4.761 4.761 4.173 0.588 RESID 67 (R): C 178.024 178.024 176.609 1.415 RESID 67 (R): CA 59.661 59.661 58.708 0.953 RESID 67 (R): CB 29.729 29.729 29.461 0.268 RESID 67 (R): H 8.804 8.804 8.312 0.492 RESID 68 (T): N 105.409 105.409 106.928 -1.519 RESID 68 (T): HA 4.199 4.199 4.400 -0.201 RESID 68 (T): C 176.417 176.417 174.727 1.690 RESID 68 (T): CA 62.233 62.233 61.912 0.321 RESID 68 (T): CB 71.221 71.221 69.609 1.612 RESID 68 (T): H 7.407 7.407 7.718 -0.311 RESID 69 (G): N 113.199 113.199 111.385 1.814 RESID 69 (G): CA 47.214 47.214 45.765 1.449 RESID 69 (G): H 8.344 8.344 7.425 0.919 RESID 70 (K): N 116.533 116.533 118.369 -1.836 RESID 70 (K): HA 4.398 4.398 4.859 -0.461 RESID 70 (K): C 175.022 175.022 175.678 -0.656 RESID 70 (K): CA 54.613 54.613 54.112 0.500 RESID 70 (K): CB 35.075 35.075 36.102 -1.027 RESID 70 (K): H 6.887 6.887 7.271 -0.384 RESID 71 (M): N 119.590 119.590 121.091 -1.501 RESID 71 (M): HA 4.770 4.770 4.802 -0.032 RESID 71 (M): C 175.810 175.810 176.144 -0.334 RESID 71 (M): CA 54.296 54.296 56.482 -2.186 RESID 71 (M): CB 32.118 32.118 33.696 -1.578 RESID 71 (M): H 8.423 8.423 8.734 -0.311 N HA C CA CB H RESID 3 (M): 0.068 0.100 0.534 -0.251 0.878 0.238 RESID 4 (E): -0.890 -0.160 0.223 1.076 -0.862 0.058 RESID 5 (R): 5.769 0.581 0.495 -0.849 2.869 -0.179 RESID 6 (K): 1.638 -0.078 -0.734 1.825 1.063 0.864 RESID 7 (R): -2.767 0.143 -0.388 -0.294 2.333 -0.465 RESID 8 (W): -2.287 -0.001 -0.017 1.583 2.392 0.624 RESID 9 (E): 1.841 0.009 0.376 1.325 -1.051 0.236 RESID 10 (C): -4.187 0.134 -0.820 0.705 -0.776 -0.555 RESID 11 (P): ----- 0.341 -0.645 -0.259 0.209 ----- RESID 12 (A): 0.479 0.113 -0.823 0.045 1.000 -0.628 RESID 13 (L): -1.827 -0.043 -1.305 0.456 -0.744 0.020 RESID 14 (P): ----- 0.081 -1.512 -0.283 -0.467 ----- RESID 15 (Q): -0.526 0.076 0.236 0.460 0.272 -0.276 RESID 16 (G): 2.210 ----- 0.158 0.842 ----- 0.060 RESID 17 (W): -2.425 -0.302 1.217 1.609 0.161 -0.018 RESID 18 (E): 0.953 0.326 -0.425 -0.193 0.447 0.462 RESID 19 (R): 0.288 0.459 -0.123 -0.242 0.979 0.520 RESID 20 (E): 6.102 0.306 -0.846 -0.258 2.518 1.131 RESID 21 (E): -1.984 0.639 1.075 0.045 1.480 0.624 RESID 22 (V): -1.336 0.220 -4.155 0.834 0.894 0.540 RESID 23 (P): ----- 0.031 0.489 0.247 -0.667 ----- RESID 24 (R): 3.777 -0.211 0.815 1.747 -0.158 0.282 RESID 25 (R): 0.130 0.108 -0.202 0.066 0.199 0.172 RESID 26 (S): -1.499 0.495 -1.621 -2.584 2.441 0.025 RESID 27 (G): -1.509 ----- 0.258 0.158 ----- 0.168 RESID 28 (L): 0.769 -0.045 0.722 0.169 0.060 0.777 RESID 29 (S): 0.136 0.007 -0.351 -0.661 0.281 0.326 RESID 30 (A): 2.801 -0.212 0.344 -0.005 -0.348 0.597 RESID 31 (G): -2.671 ----- 0.165 0.489 ----- 0.427 RESID 32 (H): -1.308 -0.130 0.657 0.078 -1.419 0.736 RESID 33 (R): 6.011 -0.197 -0.080 0.785 -2.227 0.327 RESID 34 (D): 2.468 -0.201 -0.625 0.797 -1.073 -0.631 RESID 35 (V): 0.534 0.143 -0.963 -0.002 1.069 -0.366 RESID 36 (F): -2.145 0.811 0.356 -1.601 0.824 0.282 RESID 37 (Y): -0.636 0.543 0.120 0.782 1.563 0.315 RESID 38 (Y): -2.363 0.468 -0.429 -0.804 1.660 0.318 RESID 39 (S): -1.711 -1.789 0.656 0.312 1.925 0.613 RESID 41 (S): ----- 0.056 -0.185 0.081 0.558 ----- RESID 42 (G): 1.725 ----- 0.109 -0.274 ----- 0.448 RESID 43 (K): 1.675 -0.051 -2.175 -0.347 -0.227 -0.562 RESID 44 (K): -0.084 -0.250 -0.096 0.330 3.051 -0.265 RESID 45 (F): 3.944 -0.268 2.356 1.728 0.908 1.673 RESID 46 (R): -2.745 0.559 0.590 -0.319 3.519 0.486 RESID 47 (S): -0.863 -0.140 -2.053 -0.124 1.973 -0.233 RESID 48 (K): -6.058 -0.386 ----- 1.062 -0.515 0.226 RESID 49 (P): ----- 0.134 0.472 0.608 0.070 ----- RESID 50 (Q): -1.950 0.034 1.457 0.421 1.178 -0.935 RESID 51 (L): 1.934 0.238 -0.199 0.868 1.802 0.434 RESID 52 (A): -0.357 0.027 2.011 -0.059 0.021 1.354 RESID 53 (R): -1.752 0.143 -0.634 0.496 0.581 0.312 RESID 54 (Y): -1.125 0.133 0.268 0.099 1.643 -0.109 RESID 55 (L): 1.113 -0.080 1.733 0.590 1.423 0.557 RESID 56 (G): 1.962 ----- -0.724 1.598 ----- 0.379 RESID 57 (G): 1.565 ----- -0.354 -0.340 ----- 0.717 RESID 58 (S): 1.573 0.029 -0.769 0.733 -0.398 0.279 RESID 59 (M): -1.632 -0.076 -0.987 1.124 -0.443 0.339 RESID 60 (D): -2.303 -0.083 1.103 -0.695 0.645 -0.147 RESID 61 (L): -0.260 -0.137 0.273 -0.857 -0.455 0.564 RESID 62 (S): 3.659 -0.135 1.081 1.727 -0.684 0.434 RESID 63 (T): 0.218 0.149 -0.082 -1.186 -1.614 0.693 RESID 64 (F): 0.005 0.068 -0.344 0.522 0.788 -0.561 RESID 65 (D): 2.027 0.082 -1.270 -0.798 -0.009 0.512 RESID 66 (F): 2.263 -0.637 0.550 0.539 1.106 0.333 RESID 67 (R): -4.040 0.588 1.415 0.953 0.268 0.492 RESID 68 (T): -1.519 -0.201 1.690 0.321 1.612 -0.311 RESID 69 (G): 1.814 ----- ----- 1.449 ----- 0.919 RESID 70 (K): -1.836 -0.461 -0.656 0.500 -1.027 -0.384 RESID 71 (M): -1.501 -0.032 -0.334 -2.186 -1.578 -0.311 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 63 Average Difference: -0.022 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 75 Average Difference: -0.071 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 67 Average Difference: 0.023 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 69 Average Difference: -0.260 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 62 Average Difference: -0.511 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 63 Average Difference: -0.237 +/- 0.499 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.597 -0.097 RESID 2 (S): C 174.803 174.803 175.213 -0.410 RESID 2 (S): CA 58.624 58.624 57.981 0.643 RESID 2 (S): CB 63.986 63.986 63.798 0.188 RESID 3 (M): N 122.348 122.348 119.696 2.652 RESID 3 (M): HA 4.546 4.546 4.057 0.489 RESID 3 (M): C 175.969 175.969 175.421 0.548 RESID 3 (M): CA 55.560 55.560 57.138 -1.578 RESID 3 (M): CB 32.667 32.667 31.654 1.013 RESID 3 (M): H 8.636 8.636 7.870 0.766 RESID 4 (E): N 121.792 121.792 120.095 1.697 RESID 4 (E): HA 4.303 4.303 4.193 0.110 RESID 4 (E): C 175.884 175.884 176.072 -0.188 RESID 4 (E): CA 56.531 56.531 55.929 0.602 RESID 4 (E): CB 30.594 30.594 29.096 1.498 RESID 4 (E): H 8.337 8.337 8.495 -0.158 RESID 5 (R): N 122.592 122.592 117.287 5.305 RESID 5 (R): HA 4.529 4.529 3.789 0.740 RESID 5 (R): C 175.556 175.556 175.481 0.075 RESID 5 (R): CA 56.007 56.007 57.313 -1.306 RESID 5 (R): CB 31.177 31.177 29.670 1.507 RESID 5 (R): H 8.319 8.319 7.881 0.438 RESID 6 (K): N 123.750 123.750 122.335 1.415 RESID 6 (K): HA 4.405 4.405 3.947 0.458 RESID 6 (K): C 174.335 174.335 175.608 -1.273 RESID 6 (K): CA 55.587 55.587 56.122 -0.535 RESID 6 (K): CB 34.698 34.698 32.866 1.832 RESID 6 (K): H 8.372 8.372 8.016 0.356 RESID 7 (R): N 121.789 121.789 119.208 2.581 RESID 7 (R): HA 5.025 5.025 4.656 0.369 RESID 7 (R): C 174.998 174.998 174.368 0.630 RESID 7 (R): CA 54.877 54.877 54.470 0.407 RESID 7 (R): CB 33.085 33.085 33.423 -0.338 RESID 7 (R): H 7.894 7.894 7.584 0.310 RESID 8 (W): N 122.774 122.774 121.645 1.129 RESID 8 (W): HA 4.971 4.971 4.913 0.058 RESID 8 (W): C 175.679 175.679 174.384 1.295 RESID 8 (W): CA 56.342 56.342 55.961 0.381 RESID 8 (W): CB 33.044 33.044 29.917 3.127 RESID 8 (W): H 9.002 9.002 8.925 0.077 RESID 9 (E): N 121.587 121.587 121.969 -0.382 RESID 9 (E): HA 4.474 4.474 4.696 -0.222 RESID 9 (E): C 176.133 176.133 176.153 -0.020 RESID 9 (E): CA 57.487 57.487 55.838 1.649 RESID 9 (E): CB 30.254 30.254 30.713 -0.459 RESID 9 (E): H 8.879 8.879 8.538 0.341 RESID 10 (C): N 122.770 122.770 123.671 -0.901 RESID 10 (C): HA 5.225 5.225 4.896 0.329 RESID 10 (C): C 173.480 173.480 175.825 -2.345 RESID 10 (C): CA 56.051 56.051 55.826 0.225 RESID 10 (C): CB 28.275 28.275 28.250 0.025 RESID 10 (C): H 8.351 8.351 8.838 -0.487 RESID 11 (P): HA 4.644 4.644 4.371 0.273 RESID 11 (P): C 176.160 176.160 176.397 -0.237 RESID 11 (P): CA 64.764 64.764 64.475 0.289 RESID 11 (P): CB 32.205 32.205 31.716 0.489 RESID 12 (A): N 118.459 118.459 119.218 -0.759 RESID 12 (A): HA 4.264 4.264 4.265 -0.001 RESID 12 (A): C 176.998 176.998 176.956 0.042 RESID 12 (A): CA 53.174 53.174 52.376 0.798 RESID 12 (A): CB 20.196 20.196 19.573 0.623 RESID 12 (A): H 7.635 7.635 7.698 -0.063 RESID 13 (L): N 117.171 117.171 120.323 -3.152 RESID 13 (L): HA 4.315 4.315 4.385 -0.070 RESID 13 (L): C 173.277 173.277 174.725 -1.448 RESID 13 (L): CA 52.157 52.157 51.544 0.613 RESID 13 (L): CB 40.980 40.980 42.247 -1.267 RESID 13 (L): H 7.449 7.449 7.123 0.326 RESID 14 (P): HA 4.434 4.434 4.535 -0.101 RESID 14 (P): C 174.999 174.999 176.208 -1.209 RESID 14 (P): CA 62.698 62.698 62.162 0.536 RESID 14 (P): CB 31.811 31.811 32.384 -0.573 RESID 15 (Q): N 120.091 120.091 121.312 -1.221 RESID 15 (Q): HA 4.149 4.149 4.112 0.037 RESID 15 (Q): C 177.099 177.099 176.931 0.168 RESID 15 (Q): CA 58.333 58.333 57.407 0.926 RESID 15 (Q): CB 28.856 28.856 28.391 0.465 RESID 15 (Q): H 8.368 8.368 8.448 -0.080 RESID 16 (G): N 113.023 113.023 111.570 1.453 RESID 16 (G): C 174.735 174.735 174.463 0.272 RESID 16 (G): CA 45.293 45.293 44.560 0.733 RESID 16 (G): H 8.828 8.828 8.894 -0.066 RESID 17 (W): N 121.152 121.152 121.297 -0.145 RESID 17 (W): HA 4.817 4.817 5.203 -0.386 RESID 17 (W): C 177.275 177.275 176.567 0.708 RESID 17 (W): CA 59.153 59.153 56.882 2.271 RESID 17 (W): CB 30.290 30.290 30.211 0.079 RESID 17 (W): H 8.006 8.006 8.005 0.001 RESID 18 (E): N 120.147 120.147 120.591 -0.444 RESID 18 (E): HA 5.255 5.255 4.976 0.279 RESID 18 (E): C 174.373 174.373 174.696 -0.323 RESID 18 (E): CA 55.091 55.091 54.797 0.294 RESID 18 (E): CB 35.375 35.375 34.184 1.191 RESID 18 (E): H 8.934 8.934 8.644 0.290 RESID 19 (R): N 122.215 122.215 124.061 -1.846 RESID 19 (R): HA 5.006 5.006 5.099 -0.093 RESID 19 (R): C 174.040 174.040 174.263 -0.223 RESID 19 (R): CA 54.366 54.366 55.114 -0.748 RESID 19 (R): CB 34.890 34.890 33.636 1.254 RESID 19 (R): H 9.300 9.300 8.557 0.743 RESID 20 (E): N 127.885 127.885 124.991 2.894 RESID 20 (E): HA 5.285 5.285 4.861 0.424 RESID 20 (E): C 173.582 173.582 174.263 -0.681 RESID 20 (E): CA 54.454 54.454 54.808 -0.354 RESID 20 (E): CB 36.572 36.572 33.640 2.932 RESID 20 (E): H 9.460 9.460 8.337 1.123 RESID 21 (E): N 123.590 123.590 124.155 -0.565 RESID 21 (E): HA 5.318 5.318 5.043 0.275 RESID 21 (E): C 176.091 176.091 175.058 1.033 RESID 21 (E): CA 54.458 54.458 54.941 -0.483 RESID 21 (E): CB 32.852 32.852 32.268 0.584 RESID 21 (E): H 8.580 8.580 8.741 -0.161 RESID 22 (V): N 123.718 123.718 122.657 1.061 RESID 22 (V): HA 4.768 4.768 4.630 0.138 RESID 22 (V): C 169.573 169.573 173.361 -3.788 RESID 22 (V): CA 58.989 58.989 58.860 0.129 RESID 22 (V): CB 35.259 35.259 34.969 0.290 RESID 22 (V): H 9.177 9.177 8.818 0.359 RESID 23 (P): HA 4.755 4.755 4.673 0.082 RESID 23 (P): C 176.679 176.679 176.025 0.654 RESID 23 (P): CA 62.464 62.464 62.152 0.312 RESID 23 (P): CB 32.098 32.098 32.385 -0.287 RESID 24 (R): N 123.629 123.629 124.274 -0.645 RESID 24 (R): HA 4.488 4.488 4.588 -0.100 RESID 24 (R): C 177.926 177.926 176.086 1.840 RESID 24 (R): CA 56.430 56.430 55.773 0.657 RESID 24 (R): CB 30.988 30.988 32.112 -1.124 RESID 24 (R): H 8.726 8.726 8.428 0.298 RESID 25 (R): N 124.327 124.327 120.142 4.185 RESID 25 (R): HA 4.343 4.343 4.547 -0.204 RESID 25 (R): C 176.213 176.213 176.172 0.041 RESID 25 (R): CA 57.470 57.470 55.276 2.194 RESID 25 (R): CB 31.208 31.208 31.148 0.059 RESID 25 (R): H 9.070 9.070 8.601 0.469 RESID 26 (S): N 114.348 114.348 115.253 -0.905 RESID 26 (S): HA 4.652 4.652 4.196 0.456 RESID 26 (S): C 173.704 173.704 175.137 -1.433 RESID 26 (S): CA 57.727 57.727 59.681 -1.954 RESID 26 (S): CB 65.099 65.099 63.475 1.624 RESID 26 (S): H 8.071 8.071 8.424 -0.353 RESID 27 (G): N 108.224 108.224 107.314 0.910 RESID 27 (G): C 175.321 175.321 174.972 0.349 RESID 27 (G): CA 45.163 45.163 44.401 0.762 RESID 27 (G): H 8.433 8.433 8.171 0.262 RESID 28 (L): N 122.251 122.251 121.188 1.063 RESID 28 (L): HA 4.249 4.249 4.101 0.148 RESID 28 (L): C 178.691 178.691 178.407 0.284 RESID 28 (L): CA 56.793 56.793 57.024 -0.231 RESID 28 (L): CB 42.183 42.183 42.092 0.091 RESID 28 (L): H 8.752 8.752 8.525 0.227 RESID 29 (S): N 113.375 113.375 114.864 -1.489 RESID 29 (S): HA 4.440 4.440 3.718 0.722 RESID 29 (S): C 173.707 173.707 173.665 0.042 RESID 29 (S): CA 57.782 57.782 57.635 0.147 RESID 29 (S): CB 63.353 63.353 61.606 1.747 RESID 29 (S): H 8.397 8.397 8.215 0.182 RESID 30 (A): N 124.539 124.539 122.031 2.508 RESID 30 (A): HA 3.912 3.912 4.472 -0.560 RESID 30 (A): C 178.198 178.198 179.076 -0.878 RESID 30 (A): CA 53.576 53.576 52.682 0.894 RESID 30 (A): CB 18.422 18.422 19.529 -1.107 RESID 30 (A): H 7.623 7.623 7.595 0.028 RESID 31 (G): N 109.642 109.642 111.225 -1.583 RESID 31 (G): C 174.534 174.534 174.333 0.201 RESID 31 (G): CA 45.242 45.242 45.964 -0.722 RESID 31 (G): H 8.713 8.713 8.809 -0.096 RESID 32 (H): N 119.677 119.677 120.788 -1.111 RESID 32 (H): HA 4.564 4.564 4.475 0.089 RESID 32 (H): C 174.544 174.544 174.675 -0.131 RESID 32 (H): CA 56.416 56.416 56.980 -0.564 RESID 32 (H): CB 29.586 29.586 30.003 -0.417 RESID 32 (H): H 8.304 8.304 7.955 0.349 RESID 33 (R): N 124.677 124.677 124.949 -0.272 RESID 33 (R): HA 4.605 4.605 4.719 -0.114 RESID 33 (R): C 174.869 174.869 175.761 -0.892 RESID 33 (R): CA 55.762 55.762 54.160 1.602 RESID 33 (R): CB 31.200 31.200 30.267 0.933 RESID 33 (R): H 8.731 8.731 8.589 0.142 RESID 34 (D): N 124.378 124.378 124.869 -0.491 RESID 34 (D): HA 4.876 4.876 4.609 0.267 RESID 34 (D): C 174.057 174.057 174.796 -0.739 RESID 34 (D): CA 54.045 54.045 53.478 0.567 RESID 34 (D): CB 43.852 43.852 42.830 1.022 RESID 34 (D): H 8.387 8.387 8.241 0.146 RESID 35 (V): N 121.095 121.095 123.224 -2.129 RESID 35 (V): HA 4.750 4.750 4.119 0.631 RESID 35 (V): C 173.600 173.600 174.699 -1.099 RESID 35 (V): CA 61.357 61.357 61.309 0.048 RESID 35 (V): CB 34.078 34.078 32.682 1.396 RESID 35 (V): H 8.023 8.023 7.948 0.075 RESID 36 (F): N 122.163 122.163 125.926 -3.763 RESID 36 (F): HA 5.598 5.598 4.584 1.014 RESID 36 (F): C 174.164 174.164 174.010 0.154 RESID 36 (F): CA 54.708 54.708 56.646 -1.938 RESID 36 (F): CB 43.978 43.978 42.757 1.221 RESID 36 (F): H 8.710 8.710 8.478 0.232 RESID 37 (Y): N 116.406 116.406 118.913 -2.507 RESID 37 (Y): HA 5.687 5.687 5.131 0.556 RESID 37 (Y): C 174.694 174.694 174.572 0.122 RESID 37 (Y): CA 56.864 56.864 56.098 0.766 RESID 37 (Y): CB 43.477 43.477 40.201 3.276 RESID 37 (Y): H 8.552 8.552 8.207 0.345 RESID 38 (Y): N 118.594 118.594 120.424 -1.830 RESID 38 (Y): HA 5.744 5.744 5.469 0.275 RESID 38 (Y): C 175.481 175.481 175.774 -0.293 RESID 38 (Y): CA 55.950 55.950 56.288 -0.338 RESID 38 (Y): CB 42.287 42.287 41.639 0.648 RESID 38 (Y): H 9.445 9.445 9.230 0.215 RESID 39 (S): N 118.327 118.327 118.538 -0.211 RESID 39 (S): HA 2.098 2.098 3.969 -1.871 RESID 39 (S): C 174.399 174.399 174.458 -0.059 RESID 39 (S): CA 55.375 55.375 54.671 0.704 RESID 39 (S): CB 62.873 62.873 63.201 -0.328 RESID 39 (S): H 8.808 8.808 8.293 0.515 RESID 41 (S): HA 4.452 4.452 4.506 -0.054 RESID 41 (S): C 174.963 174.963 174.985 -0.022 RESID 41 (S): CA 57.861 57.861 58.479 -0.618 RESID 41 (S): CB 63.763 63.763 63.461 0.302 RESID 42 (G): N 111.741 111.741 109.485 2.256 RESID 42 (G): C 173.938 173.938 173.355 0.583 RESID 42 (G): CA 45.429 45.429 45.072 0.357 RESID 42 (G): H 8.292 8.292 7.906 0.386 RESID 43 (K): N 122.381 122.381 121.260 1.121 RESID 43 (K): HA 4.091 4.091 4.233 -0.142 RESID 43 (K): C 174.049 174.049 176.070 -2.021 RESID 43 (K): CA 56.509 56.509 56.340 0.169 RESID 43 (K): CB 32.790 32.790 33.061 -0.271 RESID 43 (K): H 7.361 7.361 7.480 -0.119 RESID 44 (K): N 125.831 125.831 126.123 -0.292 RESID 44 (K): HA 4.494 4.494 4.655 -0.161 RESID 44 (K): C 175.970 175.970 176.183 -0.213 RESID 44 (K): CA 55.709 55.709 55.623 0.086 RESID 44 (K): CB 35.640 35.640 32.894 2.746 RESID 44 (K): H 8.078 8.078 8.448 -0.370 RESID 45 (F): N 124.636 124.636 121.602 3.034 RESID 45 (F): HA 4.782 4.782 5.026 -0.244 RESID 45 (F): C 176.205 176.205 173.622 2.583 RESID 45 (F): CA 57.953 57.953 55.923 2.030 RESID 45 (F): CB 42.976 42.976 42.145 0.831 RESID 45 (F): H 9.707 9.707 7.940 1.767 RESID 46 (R): N 117.959 117.959 119.934 -1.975 RESID 46 (R): HA 5.400 5.400 4.910 0.490 RESID 46 (R): C 175.059 175.059 174.526 0.533 RESID 46 (R): CA 55.322 55.322 55.930 -0.608 RESID 46 (R): CB 33.383 33.383 30.803 2.580 RESID 46 (R): H 9.430 9.430 8.869 0.561 RESID 47 (S): N 115.115 115.115 117.599 -2.484 RESID 47 (S): HA 4.069 4.069 4.432 -0.363 RESID 47 (S): C 172.762 172.762 174.421 -1.659 RESID 47 (S): CA 56.797 56.797 57.519 -0.722 RESID 47 (S): CB 66.892 66.892 65.963 0.929 RESID 47 (S): H 7.926 7.926 8.283 -0.357 RESID 48 (K): N 122.914 122.914 126.206 -3.292 RESID 48 (K): HA 4.099 4.099 4.291 -0.192 RESID 48 (K): CA 61.570 61.570 59.898 1.672 RESID 48 (K): CB 30.250 30.250 30.393 -0.143 RESID 48 (K): H 8.994 8.994 8.404 0.590 RESID 49 (P): HA 4.384 4.384 4.250 0.134 RESID 49 (P): C 179.505 179.505 179.014 0.491 RESID 49 (P): CA 66.262 66.262 65.820 0.442 RESID 49 (P): CB 31.254 31.254 31.366 -0.112 RESID 50 (Q): N 116.141 116.141 117.430 -1.289 RESID 50 (Q): HA 4.159 4.159 4.144 0.015 RESID 50 (Q): C 179.539 179.539 178.412 1.127 RESID 50 (Q): CA 59.213 59.213 59.139 0.074 RESID 50 (Q): CB 29.365 29.365 28.285 1.080 RESID 50 (Q): H 7.333 7.333 8.394 -1.061 RESID 51 (L): N 122.318 122.318 120.319 1.999 RESID 51 (L): HA 3.812 3.812 4.042 -0.230 RESID 51 (L): C 177.948 177.948 178.876 -0.928 RESID 51 (L): CA 58.144 58.144 58.032 0.112 RESID 51 (L): CB 43.451 43.451 41.383 2.068 RESID 51 (L): H 7.957 7.957 7.713 0.244 RESID 52 (A): N 120.627 120.627 122.105 -1.478 RESID 52 (A): HA 3.910 3.910 4.055 -0.145 RESID 52 (A): C 181.360 181.360 179.739 1.621 RESID 52 (A): CA 54.894 54.894 54.873 0.021 RESID 52 (A): CB 18.186 18.186 18.651 -0.465 RESID 52 (A): H 9.134 9.134 8.169 0.965 RESID 53 (R): N 118.087 118.087 117.994 0.093 RESID 53 (R): HA 4.110 4.110 3.994 0.116 RESID 53 (R): C 178.186 178.186 178.714 -0.528 RESID 53 (R): CA 59.296 59.296 59.142 0.154 RESID 53 (R): CB 30.555 30.555 30.378 0.177 RESID 53 (R): H 8.095 8.095 8.381 -0.286 RESID 54 (Y): N 119.692 119.692 118.790 0.902 RESID 54 (Y): HA 4.377 4.377 4.381 -0.004 RESID 54 (Y): C 177.809 177.809 176.673 1.136 RESID 54 (Y): CA 61.342 61.342 60.876 0.466 RESID 54 (Y): CB 40.399 40.399 39.968 0.431 RESID 54 (Y): H 7.584 7.584 7.865 -0.281 RESID 55 (L): N 117.313 117.313 117.221 0.092 RESID 55 (L): HA 4.155 4.155 4.455 -0.300 RESID 55 (L): C 178.784 178.784 178.358 0.426 RESID 55 (L): CA 55.788 55.788 54.253 1.535 RESID 55 (L): CB 42.783 42.783 41.420 1.363 RESID 55 (L): H 8.279 8.279 8.483 -0.204 RESID 56 (G): N 108.526 108.526 109.691 -1.165 RESID 56 (G): C 174.749 174.749 176.423 -1.674 RESID 56 (G): CA 46.751 46.751 47.999 -1.248 RESID 56 (G): H 7.911 7.911 8.460 -0.549 RESID 57 (G): N 109.514 109.514 109.507 0.007 RESID 57 (G): C 175.034 175.034 175.957 -0.923 RESID 57 (G): CA 45.648 45.648 46.733 -1.085 RESID 57 (G): H 8.644 8.644 8.508 0.136 RESID 58 (S): N 114.666 114.666 115.217 -0.551 RESID 58 (S): HA 4.355 4.355 4.164 0.191 RESID 58 (S): C 173.748 173.748 174.591 -0.843 RESID 58 (S): CA 60.013 60.013 60.347 -0.334 RESID 58 (S): CB 64.173 64.173 63.712 0.461 RESID 58 (S): H 8.058 8.058 8.019 0.039 RESID 59 (M): N 118.467 118.467 117.466 1.001 RESID 59 (M): HA 4.475 4.475 4.492 -0.017 RESID 59 (M): C 172.909 172.909 173.183 -0.274 RESID 59 (M): CA 56.185 56.185 54.760 1.425 RESID 59 (M): CB 35.552 35.552 37.050 -1.498 RESID 59 (M): H 7.442 7.442 8.280 -0.838 RESID 60 (D): N 121.779 121.779 121.505 0.274 RESID 60 (D): HA 4.694 4.694 4.800 -0.106 RESID 60 (D): C 176.867 176.867 175.439 1.428 RESID 60 (D): CA 53.281 53.281 53.558 -0.277 RESID 60 (D): CB 40.980 40.980 40.901 0.078 RESID 60 (D): H 8.401 8.401 8.423 -0.022 RESID 61 (L): N 126.474 126.474 125.804 0.670 RESID 61 (L): HA 4.394 4.394 4.632 -0.238 RESID 61 (L): C 178.536 178.536 178.321 0.215 RESID 61 (L): CA 54.039 54.039 54.325 -0.286 RESID 61 (L): CB 41.613 41.613 41.916 -0.303 RESID 61 (L): H 9.015 9.015 8.498 0.517 RESID 62 (S): N 120.014 120.014 117.751 2.263 RESID 62 (S): HA 4.125 4.125 4.180 -0.055 RESID 62 (S): C 176.669 176.669 175.846 0.823 RESID 62 (S): CA 63.345 63.345 61.660 1.685 RESID 62 (S): CB 62.553 62.553 62.704 -0.151 RESID 62 (S): H 8.871 8.871 8.775 0.096 RESID 63 (T): N 110.495 110.495 112.120 -1.625 RESID 63 (T): HA 4.510 4.510 4.310 0.200 RESID 63 (T): C 173.862 173.862 174.177 -0.315 RESID 63 (T): CA 61.006 61.006 61.927 -0.921 RESID 63 (T): CB 67.976 67.976 68.572 -0.596 RESID 63 (T): H 8.363 8.363 7.807 0.556 RESID 64 (F): N 123.605 123.605 124.266 -0.661 RESID 64 (F): HA 4.616 4.616 4.515 0.101 RESID 64 (F): C 173.716 173.716 173.294 0.422 RESID 64 (F): CA 58.017 58.017 57.515 0.502 RESID 64 (F): CB 40.944 40.944 41.434 -0.491 RESID 64 (F): H 7.472 7.472 8.348 -0.876 RESID 65 (D): N 129.564 129.564 126.526 3.038 RESID 65 (D): HA 4.527 4.527 4.461 0.066 RESID 65 (D): C 173.973 173.973 175.648 -1.675 RESID 65 (D): CA 52.813 52.813 52.691 0.123 RESID 65 (D): CB 41.948 41.948 41.533 0.415 RESID 65 (D): H 8.574 8.574 8.396 0.178 RESID 66 (F): N 128.221 128.221 128.635 -0.414 RESID 66 (F): HA 3.657 3.657 4.403 -0.746 RESID 66 (F): C 177.535 177.535 176.961 0.574 RESID 66 (F): CA 61.746 61.746 60.668 1.078 RESID 66 (F): CB 41.242 41.242 39.950 1.292 RESID 66 (F): H 8.886 8.886 8.619 0.267 RESID 67 (R): N 116.246 116.246 117.243 -0.997 RESID 67 (R): HA 4.761 4.761 4.000 0.761 RESID 67 (R): C 178.024 178.024 177.197 0.827 RESID 67 (R): CA 59.661 59.661 58.833 0.828 RESID 67 (R): CB 29.729 29.729 30.183 -0.454 RESID 67 (R): H 8.804 8.804 8.127 0.677 RESID 68 (T): N 105.409 105.409 108.628 -3.219 RESID 68 (T): HA 4.199 4.199 4.207 -0.008 RESID 68 (T): C 176.417 176.417 174.895 1.522 RESID 68 (T): CA 62.233 62.233 61.693 0.540 RESID 68 (T): CB 71.221 71.221 69.952 1.269 RESID 68 (T): H 7.407 7.407 8.157 -0.750 RESID 69 (G): N 113.199 113.199 110.620 2.579 RESID 69 (G): CA 47.214 47.214 45.808 1.406 RESID 69 (G): H 8.344 8.344 8.009 0.335 RESID 70 (K): N 116.533 116.533 116.981 -0.448 RESID 70 (K): HA 4.398 4.398 4.481 -0.083 RESID 70 (K): C 175.022 175.022 174.246 0.776 RESID 70 (K): CA 54.613 54.613 53.131 1.482 RESID 70 (K): CB 35.075 35.075 36.395 -1.320 RESID 70 (K): H 6.887 6.887 6.885 0.002 RESID 71 (M): N 119.590 119.590 123.309 -3.719 RESID 71 (M): HA 4.770 4.770 4.506 0.264 RESID 71 (M): C 175.810 175.810 175.118 0.692 RESID 71 (M): CA 54.296 54.296 55.733 -1.437 RESID 71 (M): CB 32.118 32.118 33.270 -1.152 RESID 71 (M): H 8.423 8.423 8.592 -0.169 N HA C CA CB H RESID 3 (M): 2.652 0.489 0.548 -1.578 1.013 0.766 RESID 4 (E): 1.697 0.110 -0.188 0.602 1.498 -0.158 RESID 5 (R): 5.305 0.740 0.075 -1.306 1.507 0.438 RESID 6 (K): 1.415 0.458 -1.273 -0.535 1.832 0.356 RESID 7 (R): 2.581 0.369 0.630 0.407 -0.338 0.310 RESID 8 (W): 1.129 0.058 1.295 0.381 3.127 0.077 RESID 9 (E): -0.382 -0.222 -0.020 1.649 -0.459 0.341 RESID 10 (C): -0.901 0.329 -2.345 0.225 0.025 -0.487 RESID 11 (P): ----- 0.273 -0.237 0.289 0.489 ----- RESID 12 (A): -0.759 -0.001 0.042 0.798 0.623 -0.063 RESID 13 (L): -3.152 -0.070 -1.448 0.613 -1.267 0.326 RESID 14 (P): ----- -0.101 -1.209 0.536 -0.573 ----- RESID 15 (Q): -1.221 0.037 0.168 0.926 0.465 -0.080 RESID 16 (G): 1.453 ----- 0.272 0.733 ----- -0.066 RESID 17 (W): -0.145 -0.386 0.708 2.271 0.079 0.001 RESID 18 (E): -0.444 0.279 -0.323 0.294 1.191 0.290 RESID 19 (R): -1.846 -0.093 -0.223 -0.748 1.254 0.743 RESID 20 (E): 2.894 0.424 -0.681 -0.354 2.932 1.123 RESID 21 (E): -0.565 0.275 1.033 -0.483 0.584 -0.161 RESID 22 (V): 1.061 0.138 -3.788 0.129 0.290 0.359 RESID 23 (P): ----- 0.082 0.654 0.312 -0.287 ----- RESID 24 (R): -0.645 -0.100 1.840 0.657 -1.124 0.298 RESID 25 (R): 4.185 -0.204 0.041 2.194 0.059 0.469 RESID 26 (S): -0.905 0.456 -1.433 -1.954 1.624 -0.353 RESID 27 (G): 0.910 ----- 0.349 0.762 ----- 0.262 RESID 28 (L): 1.063 0.148 0.284 -0.231 0.091 0.227 RESID 29 (S): -1.489 0.722 0.042 0.147 1.747 0.182 RESID 30 (A): 2.508 -0.560 -0.878 0.894 -1.107 0.028 RESID 31 (G): -1.583 ----- 0.201 -0.722 ----- -0.096 RESID 32 (H): -1.111 0.089 -0.131 -0.564 -0.417 0.349 RESID 33 (R): -0.272 -0.114 -0.892 1.602 0.933 0.142 RESID 34 (D): -0.491 0.267 -0.739 0.567 1.022 0.146 RESID 35 (V): -2.129 0.631 -1.099 0.048 1.396 0.075 RESID 36 (F): -3.763 1.014 0.154 -1.938 1.221 0.232 RESID 37 (Y): -2.507 0.556 0.122 0.766 3.276 0.345 RESID 38 (Y): -1.830 0.275 -0.293 -0.338 0.648 0.215 RESID 39 (S): -0.211 -1.871 -0.059 0.704 -0.328 0.515 RESID 41 (S): ----- -0.054 -0.022 -0.618 0.302 ----- RESID 42 (G): 2.256 ----- 0.583 0.357 ----- 0.386 RESID 43 (K): 1.121 -0.142 -2.021 0.169 -0.271 -0.119 RESID 44 (K): -0.292 -0.161 -0.213 0.086 2.746 -0.370 RESID 45 (F): 3.034 -0.244 2.583 2.030 0.831 1.767 RESID 46 (R): -1.975 0.490 0.533 -0.608 2.580 0.561 RESID 47 (S): -2.484 -0.363 -1.659 -0.722 0.929 -0.357 RESID 48 (K): -3.292 -0.192 ----- 1.672 -0.143 0.590 RESID 49 (P): ----- 0.134 0.491 0.442 -0.112 ----- RESID 50 (Q): -1.289 0.015 1.127 0.074 1.080 -1.061 RESID 51 (L): 1.999 -0.230 -0.928 0.112 2.068 0.244 RESID 52 (A): -1.478 -0.145 1.621 0.021 -0.465 0.965 RESID 53 (R): 0.093 0.116 -0.528 0.154 0.177 -0.286 RESID 54 (Y): 0.902 -0.004 1.136 0.466 0.431 -0.281 RESID 55 (L): 0.092 -0.300 0.426 1.535 1.363 -0.204 RESID 56 (G): -1.165 ----- -1.674 -1.248 ----- -0.549 RESID 57 (G): 0.007 ----- -0.923 -1.085 ----- 0.136 RESID 58 (S): -0.551 0.191 -0.843 -0.334 0.461 0.039 RESID 59 (M): 1.001 -0.017 -0.274 1.425 -1.498 -0.838 RESID 60 (D): 0.274 -0.106 1.428 -0.277 0.078 -0.022 RESID 61 (L): 0.670 -0.238 0.215 -0.286 -0.303 0.517 RESID 62 (S): 2.263 -0.055 0.823 1.685 -0.151 0.096 RESID 63 (T): -1.625 0.200 -0.315 -0.921 -0.596 0.556 RESID 64 (F): -0.661 0.101 0.422 0.502 -0.491 -0.876 RESID 65 (D): 3.038 0.066 -1.675 0.123 0.415 0.178 RESID 66 (F): -0.414 -0.746 0.574 1.078 1.292 0.267 RESID 67 (R): -0.997 0.761 0.827 0.828 -0.454 0.677 RESID 68 (T): -3.219 -0.008 1.522 0.540 1.269 -0.750 RESID 69 (G): 2.579 ----- ----- 1.406 ----- 0.335 RESID 70 (K): -0.448 -0.083 0.776 1.482 -1.320 0.002 RESID 71 (M): -3.719 0.264 0.692 -1.437 -1.152 -0.169 DATA CS_STAT_INFO N RMS: 1.936 ppm Count: 63 Average Difference: 0.028 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 75 Average Difference: -0.099 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 67 Average Difference: 0.067 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 69 Average Difference: -0.247 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 62 Average Difference: -0.521 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 63 Average Difference: -0.136 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.595 -0.095 RESID 2 (S): C 174.803 174.803 174.639 0.164 RESID 2 (S): CA 58.624 58.624 58.213 0.411 RESID 2 (S): CB 63.986 63.986 63.632 0.354 RESID 3 (M): N 122.348 122.348 120.020 2.328 RESID 3 (M): HA 4.546 4.546 4.054 0.492 RESID 3 (M): C 175.969 175.969 175.386 0.583 RESID 3 (M): CA 55.560 55.560 56.228 -0.668 RESID 3 (M): CB 32.667 32.667 32.749 -0.082 RESID 3 (M): H 8.636 8.636 8.265 0.371 RESID 4 (E): N 121.792 121.792 118.407 3.385 RESID 4 (E): HA 4.303 4.303 3.891 0.412 RESID 4 (E): C 175.884 175.884 175.263 0.621 RESID 4 (E): CA 56.531 56.531 57.193 -0.662 RESID 4 (E): CB 30.594 30.594 29.402 1.192 RESID 4 (E): H 8.337 8.337 8.431 -0.094 RESID 5 (R): N 122.592 122.592 125.884 -3.292 RESID 5 (R): HA 4.529 4.529 4.155 0.374 RESID 5 (R): C 175.556 175.556 176.151 -0.595 RESID 5 (R): CA 56.007 56.007 57.499 -1.492 RESID 5 (R): CB 31.177 31.177 31.279 -0.102 RESID 5 (R): H 8.319 8.319 9.322 -1.003 RESID 6 (K): N 123.750 123.750 121.351 2.399 RESID 6 (K): HA 4.405 4.405 4.534 -0.129 RESID 6 (K): C 174.335 174.335 174.529 -0.194 RESID 6 (K): CA 55.587 55.587 55.333 0.254 RESID 6 (K): CB 34.698 34.698 32.477 2.221 RESID 6 (K): H 8.372 8.372 7.688 0.684 RESID 7 (R): N 121.789 121.789 123.776 -1.987 RESID 7 (R): HA 5.025 5.025 4.895 0.130 RESID 7 (R): C 174.998 174.998 174.704 0.294 RESID 7 (R): CA 54.877 54.877 54.657 0.219 RESID 7 (R): CB 33.085 33.085 32.552 0.533 RESID 7 (R): H 7.894 7.894 8.218 -0.324 RESID 8 (W): N 122.774 122.774 122.516 0.258 RESID 8 (W): HA 4.971 4.971 5.008 -0.037 RESID 8 (W): C 175.679 175.679 175.277 0.402 RESID 8 (W): CA 56.342 56.342 54.852 1.490 RESID 8 (W): CB 33.044 33.044 31.396 1.648 RESID 8 (W): H 9.002 9.002 8.276 0.726 RESID 9 (E): N 121.587 121.587 119.543 2.044 RESID 9 (E): HA 4.474 4.474 4.367 0.107 RESID 9 (E): C 176.133 176.133 175.998 0.135 RESID 9 (E): CA 57.487 57.487 57.109 0.378 RESID 9 (E): CB 30.254 30.254 30.300 -0.046 RESID 9 (E): H 8.879 8.879 8.637 0.242 RESID 10 (C): N 122.770 122.770 124.526 -1.756 RESID 10 (C): HA 5.225 5.225 4.951 0.274 RESID 10 (C): C 173.480 173.480 173.489 -0.009 RESID 10 (C): CA 56.051 56.051 55.249 0.802 RESID 10 (C): CB 28.275 28.275 29.132 -0.857 RESID 10 (C): H 8.351 8.351 8.246 0.105 RESID 11 (P): HA 4.644 4.644 4.582 0.062 RESID 11 (P): C 176.160 176.160 176.799 -0.639 RESID 11 (P): CA 64.764 64.764 63.892 0.872 RESID 11 (P): CB 32.205 32.205 32.252 -0.046 RESID 12 (A): N 118.459 118.459 121.714 -3.255 RESID 12 (A): HA 4.264 4.264 4.256 0.008 RESID 12 (A): C 176.998 176.998 177.878 -0.880 RESID 12 (A): CA 53.174 53.174 53.357 -0.183 RESID 12 (A): CB 20.196 20.196 19.212 0.984 RESID 12 (A): H 7.635 7.635 7.963 -0.328 RESID 13 (L): N 117.171 117.171 117.150 0.021 RESID 13 (L): HA 4.315 4.315 4.396 -0.081 RESID 13 (L): C 173.277 173.277 174.355 -1.078 RESID 13 (L): CA 52.157 52.157 51.556 0.601 RESID 13 (L): CB 40.980 40.980 40.423 0.557 RESID 13 (L): H 7.449 7.449 7.305 0.144 RESID 14 (P): HA 4.434 4.434 4.389 0.045 RESID 14 (P): C 174.999 174.999 176.149 -1.150 RESID 14 (P): CA 62.698 62.698 62.808 -0.110 RESID 14 (P): CB 31.811 31.811 32.094 -0.283 RESID 15 (Q): N 120.091 120.091 122.176 -2.085 RESID 15 (Q): HA 4.149 4.149 4.157 -0.008 RESID 15 (Q): C 177.099 177.099 177.174 -0.075 RESID 15 (Q): CA 58.333 58.333 57.726 0.607 RESID 15 (Q): CB 28.856 28.856 28.608 0.248 RESID 15 (Q): H 8.368 8.368 8.618 -0.250 RESID 16 (G): N 113.023 113.023 109.873 3.150 RESID 16 (G): C 174.735 174.735 174.143 0.592 RESID 16 (G): CA 45.293 45.293 44.667 0.626 RESID 16 (G): H 8.828 8.828 8.765 0.063 RESID 17 (W): N 121.152 121.152 122.988 -1.836 RESID 17 (W): HA 4.817 4.817 5.128 -0.311 RESID 17 (W): C 177.275 177.275 175.576 1.699 RESID 17 (W): CA 59.153 59.153 57.256 1.897 RESID 17 (W): CB 30.290 30.290 30.221 0.070 RESID 17 (W): H 8.006 8.006 7.954 0.052 RESID 18 (E): N 120.147 120.147 119.652 0.495 RESID 18 (E): HA 5.255 5.255 5.245 0.010 RESID 18 (E): C 174.373 174.373 175.170 -0.797 RESID 18 (E): CA 55.091 55.091 55.314 -0.223 RESID 18 (E): CB 35.375 35.375 34.892 0.483 RESID 18 (E): H 8.934 8.934 8.767 0.167 RESID 19 (R): N 122.215 122.215 120.915 1.300 RESID 19 (R): HA 5.006 5.006 5.144 -0.138 RESID 19 (R): C 174.040 174.040 174.075 -0.035 RESID 19 (R): CA 54.366 54.366 53.002 1.364 RESID 19 (R): CB 34.890 34.890 34.139 0.751 RESID 19 (R): H 9.300 9.300 8.476 0.824 RESID 20 (E): N 127.885 127.885 119.563 8.322 RESID 20 (E): HA 5.285 5.285 4.783 0.502 RESID 20 (E): C 173.582 173.582 174.442 -0.860 RESID 20 (E): CA 54.454 54.454 54.952 -0.498 RESID 20 (E): CB 36.572 36.572 33.939 2.633 RESID 20 (E): H 9.460 9.460 8.364 1.096 RESID 21 (E): N 123.590 123.590 124.778 -1.188 RESID 21 (E): HA 5.318 5.318 4.881 0.437 RESID 21 (E): C 176.091 176.091 175.137 0.954 RESID 21 (E): CA 54.458 54.458 55.066 -0.608 RESID 21 (E): CB 32.852 32.852 32.950 -0.098 RESID 21 (E): H 8.580 8.580 8.129 0.451 RESID 22 (V): N 123.718 123.718 123.355 0.363 RESID 22 (V): HA 4.768 4.768 4.590 0.178 RESID 22 (V): C 169.573 169.573 173.093 -3.520 RESID 22 (V): CA 58.989 58.989 58.943 0.046 RESID 22 (V): CB 35.259 35.259 34.306 0.953 RESID 22 (V): H 9.177 9.177 8.969 0.208 RESID 23 (P): HA 4.755 4.755 4.491 0.264 RESID 23 (P): C 176.679 176.679 176.457 0.222 RESID 23 (P): CA 62.464 62.464 62.546 -0.082 RESID 23 (P): CB 32.098 32.098 32.191 -0.092 RESID 24 (R): N 123.629 123.629 122.840 0.789 RESID 24 (R): HA 4.488 4.488 4.707 -0.219 RESID 24 (R): C 177.926 177.926 176.006 1.920 RESID 24 (R): CA 56.430 56.430 55.005 1.425 RESID 24 (R): CB 30.988 30.988 32.062 -1.074 RESID 24 (R): H 8.726 8.726 8.230 0.496 RESID 25 (R): N 124.327 124.327 120.726 3.601 RESID 25 (R): HA 4.343 4.343 4.445 -0.102 RESID 25 (R): C 176.213 176.213 174.229 1.984 RESID 25 (R): CA 57.470 57.470 56.719 0.751 RESID 25 (R): CB 31.208 31.208 30.154 1.054 RESID 25 (R): H 9.070 9.070 8.773 0.297 RESID 26 (S): N 114.348 114.348 115.969 -1.621 RESID 26 (S): HA 4.652 4.652 4.511 0.141 RESID 26 (S): C 173.704 173.704 173.422 0.282 RESID 26 (S): CA 57.727 57.727 58.549 -0.822 RESID 26 (S): CB 65.099 65.099 63.347 1.752 RESID 26 (S): H 8.071 8.071 8.555 -0.484 RESID 27 (G): N 108.224 108.224 109.400 -1.176 RESID 27 (G): C 175.321 175.321 174.276 1.045 RESID 27 (G): CA 45.163 45.163 44.818 0.345 RESID 27 (G): H 8.433 8.433 7.690 0.743 RESID 28 (L): N 122.251 122.251 121.432 0.819 RESID 28 (L): HA 4.249 4.249 4.237 0.012 RESID 28 (L): C 178.691 178.691 178.566 0.125 RESID 28 (L): CA 56.793 56.793 56.911 -0.118 RESID 28 (L): CB 42.183 42.183 41.935 0.248 RESID 28 (L): H 8.752 8.752 8.516 0.236 RESID 29 (S): N 113.375 113.375 112.948 0.427 RESID 29 (S): HA 4.440 4.440 4.085 0.355 RESID 29 (S): C 173.707 173.707 174.240 -0.533 RESID 29 (S): CA 57.782 57.782 57.221 0.561 RESID 29 (S): CB 63.353 63.353 62.294 1.058 RESID 29 (S): H 8.397 8.397 8.184 0.213 RESID 30 (A): N 124.539 124.539 123.814 0.725 RESID 30 (A): HA 3.912 3.912 4.259 -0.347 RESID 30 (A): C 178.198 178.198 178.476 -0.278 RESID 30 (A): CA 53.576 53.576 52.964 0.612 RESID 30 (A): CB 18.422 18.422 19.072 -0.649 RESID 30 (A): H 7.623 7.623 7.836 -0.213 RESID 31 (G): N 109.642 109.642 111.257 -1.615 RESID 31 (G): C 174.534 174.534 174.222 0.312 RESID 31 (G): CA 45.242 45.242 45.946 -0.704 RESID 31 (G): H 8.713 8.713 8.657 0.056 RESID 32 (H): N 119.677 119.677 121.914 -2.237 RESID 32 (H): HA 4.564 4.564 4.620 -0.056 RESID 32 (H): C 174.544 174.544 174.287 0.257 RESID 32 (H): CA 56.416 56.416 56.120 0.296 RESID 32 (H): CB 29.586 29.586 30.318 -0.732 RESID 32 (H): H 8.304 8.304 7.845 0.459 RESID 33 (R): N 124.677 124.677 123.990 0.687 RESID 33 (R): HA 4.605 4.605 4.939 -0.334 RESID 33 (R): C 174.869 174.869 175.049 -0.180 RESID 33 (R): CA 55.762 55.762 54.672 1.090 RESID 33 (R): CB 31.200 31.200 32.137 -0.937 RESID 33 (R): H 8.731 8.731 8.511 0.220 RESID 34 (D): N 124.378 124.378 124.935 -0.557 RESID 34 (D): HA 4.876 4.876 4.792 0.084 RESID 34 (D): C 174.057 174.057 175.112 -1.055 RESID 34 (D): CA 54.045 54.045 53.829 0.216 RESID 34 (D): CB 43.852 43.852 42.752 1.099 RESID 34 (D): H 8.387 8.387 8.671 -0.284 RESID 35 (V): N 121.095 121.095 121.132 -0.037 RESID 35 (V): HA 4.750 4.750 4.884 -0.134 RESID 35 (V): C 173.600 173.600 174.622 -1.022 RESID 35 (V): CA 61.357 61.357 60.890 0.467 RESID 35 (V): CB 34.078 34.078 32.670 1.408 RESID 35 (V): H 8.023 8.023 8.262 -0.239 RESID 36 (F): N 122.163 122.163 125.493 -3.330 RESID 36 (F): HA 5.598 5.598 4.615 0.983 RESID 36 (F): C 174.164 174.164 174.065 0.099 RESID 36 (F): CA 54.708 54.708 56.666 -1.958 RESID 36 (F): CB 43.978 43.978 42.306 1.672 RESID 36 (F): H 8.710 8.710 8.443 0.267 RESID 37 (Y): N 116.406 116.406 118.653 -2.247 RESID 37 (Y): HA 5.687 5.687 4.941 0.746 RESID 37 (Y): C 174.694 174.694 174.100 0.594 RESID 37 (Y): CA 56.864 56.864 56.157 0.707 RESID 37 (Y): CB 43.477 43.477 41.292 2.185 RESID 37 (Y): H 8.552 8.552 8.042 0.510 RESID 38 (Y): N 118.594 118.594 118.430 0.164 RESID 38 (Y): HA 5.744 5.744 5.465 0.279 RESID 38 (Y): C 175.481 175.481 175.409 0.072 RESID 38 (Y): CA 55.950 55.950 55.589 0.361 RESID 38 (Y): CB 42.287 42.287 41.824 0.463 RESID 38 (Y): H 9.445 9.445 9.225 0.220 RESID 39 (S): N 118.327 118.327 117.451 0.876 RESID 39 (S): HA 2.098 2.098 4.202 -2.104 RESID 39 (S): C 174.399 174.399 174.428 -0.029 RESID 39 (S): CA 55.375 55.375 54.564 0.811 RESID 39 (S): CB 62.873 62.873 63.127 -0.254 RESID 39 (S): H 8.808 8.808 8.259 0.549 RESID 41 (S): HA 4.452 4.452 4.410 0.042 RESID 41 (S): C 174.963 174.963 175.211 -0.248 RESID 41 (S): CA 57.861 57.861 57.898 -0.036 RESID 41 (S): CB 63.763 63.763 63.647 0.116 RESID 42 (G): N 111.741 111.741 110.202 1.539 RESID 42 (G): C 173.938 173.938 173.811 0.127 RESID 42 (G): CA 45.429 45.429 45.226 0.203 RESID 42 (G): H 8.292 8.292 8.021 0.271 RESID 43 (K): N 122.381 122.381 121.580 0.801 RESID 43 (K): HA 4.091 4.091 4.265 -0.174 RESID 43 (K): C 174.049 174.049 176.045 -1.996 RESID 43 (K): CA 56.509 56.509 56.353 0.156 RESID 43 (K): CB 32.790 32.790 32.987 -0.197 RESID 43 (K): H 7.361 7.361 7.585 -0.224 RESID 44 (K): N 125.831 125.831 126.868 -1.037 RESID 44 (K): HA 4.494 4.494 4.692 -0.198 RESID 44 (K): C 175.970 175.970 176.048 -0.078 RESID 44 (K): CA 55.709 55.709 55.830 -0.121 RESID 44 (K): CB 35.640 35.640 32.847 2.792 RESID 44 (K): H 8.078 8.078 8.561 -0.483 RESID 45 (F): N 124.636 124.636 120.598 4.038 RESID 45 (F): HA 4.782 4.782 4.941 -0.159 RESID 45 (F): C 176.205 176.205 174.049 2.156 RESID 45 (F): CA 57.953 57.953 56.209 1.744 RESID 45 (F): CB 42.976 42.976 42.038 0.938 RESID 45 (F): H 9.707 9.707 7.890 1.817 RESID 46 (R): N 117.959 117.959 122.584 -4.625 RESID 46 (R): HA 5.400 5.400 4.769 0.631 RESID 46 (R): C 175.059 175.059 174.566 0.493 RESID 46 (R): CA 55.322 55.322 56.106 -0.784 RESID 46 (R): CB 33.383 33.383 30.513 2.870 RESID 46 (R): H 9.430 9.430 8.837 0.593 RESID 47 (S): N 115.115 115.115 116.939 -1.824 RESID 47 (S): HA 4.069 4.069 4.536 -0.467 RESID 47 (S): C 172.762 172.762 173.976 -1.214 RESID 47 (S): CA 56.797 56.797 57.298 -0.501 RESID 47 (S): CB 66.892 66.892 65.057 1.835 RESID 47 (S): H 7.926 7.926 7.762 0.164 RESID 48 (K): N 122.914 122.914 123.412 -0.498 RESID 48 (K): HA 4.099 4.099 4.067 0.032 RESID 48 (K): CA 61.570 61.570 59.539 2.031 RESID 48 (K): CB 30.250 30.250 30.715 -0.465 RESID 48 (K): H 8.994 8.994 8.582 0.412 RESID 49 (P): HA 4.384 4.384 4.184 0.200 RESID 49 (P): C 179.505 179.505 179.090 0.415 RESID 49 (P): CA 66.262 66.262 65.927 0.335 RESID 49 (P): CB 31.254 31.254 31.392 -0.138 RESID 50 (Q): N 116.141 116.141 118.204 -2.063 RESID 50 (Q): HA 4.159 4.159 4.139 0.020 RESID 50 (Q): C 179.539 179.539 178.378 1.161 RESID 50 (Q): CA 59.213 59.213 58.648 0.565 RESID 50 (Q): CB 29.365 29.365 28.228 1.137 RESID 50 (Q): H 7.333 7.333 8.290 -0.957 RESID 51 (L): N 122.318 122.318 120.060 2.258 RESID 51 (L): HA 3.812 3.812 4.015 -0.203 RESID 51 (L): C 177.948 177.948 179.010 -1.062 RESID 51 (L): CA 58.144 58.144 57.849 0.295 RESID 51 (L): CB 43.451 43.451 41.008 2.442 RESID 51 (L): H 7.957 7.957 7.668 0.289 RESID 52 (A): N 120.627 120.627 121.293 -0.666 RESID 52 (A): HA 3.910 3.910 3.972 -0.062 RESID 52 (A): C 181.360 181.360 179.305 2.055 RESID 52 (A): CA 54.894 54.894 54.700 0.194 RESID 52 (A): CB 18.186 18.186 18.674 -0.488 RESID 52 (A): H 9.134 9.134 8.107 1.027 RESID 53 (R): N 118.087 118.087 119.242 -1.155 RESID 53 (R): HA 4.110 4.110 3.974 0.136 RESID 53 (R): C 178.186 178.186 178.602 -0.416 RESID 53 (R): CA 59.296 59.296 59.156 0.140 RESID 53 (R): CB 30.555 30.555 30.306 0.249 RESID 53 (R): H 8.095 8.095 8.071 0.024 RESID 54 (Y): N 119.692 119.692 118.553 1.139 RESID 54 (Y): HA 4.377 4.377 4.271 0.106 RESID 54 (Y): C 177.809 177.809 176.764 1.045 RESID 54 (Y): CA 61.342 61.342 60.946 0.396 RESID 54 (Y): CB 40.399 40.399 39.142 1.258 RESID 54 (Y): H 7.584 7.584 7.944 -0.360 RESID 55 (L): N 117.313 117.313 115.557 1.756 RESID 55 (L): HA 4.155 4.155 4.314 -0.159 RESID 55 (L): C 178.784 178.784 177.326 1.458 RESID 55 (L): CA 55.788 55.788 54.654 1.133 RESID 55 (L): CB 42.783 42.783 41.711 1.073 RESID 55 (L): H 8.279 8.279 7.962 0.317 RESID 56 (G): N 108.526 108.526 107.784 0.742 RESID 56 (G): C 174.749 174.749 174.603 0.146 RESID 56 (G): CA 46.751 46.751 46.499 0.252 RESID 56 (G): H 7.911 7.911 7.960 -0.049 RESID 57 (G): N 109.514 109.514 113.098 -3.584 RESID 57 (G): C 175.034 175.034 174.654 0.380 RESID 57 (G): CA 45.648 45.648 44.992 0.656 RESID 57 (G): H 8.644 8.644 8.097 0.547 RESID 58 (S): N 114.666 114.666 116.906 -2.240 RESID 58 (S): HA 4.355 4.355 4.678 -0.323 RESID 58 (S): C 173.748 173.748 174.720 -0.972 RESID 58 (S): CA 60.013 60.013 59.231 0.782 RESID 58 (S): CB 64.173 64.173 64.143 0.030 RESID 58 (S): H 8.058 8.058 8.390 -0.332 RESID 59 (M): N 118.467 118.467 118.785 -0.318 RESID 59 (M): HA 4.475 4.475 4.577 -0.102 RESID 59 (M): C 172.909 172.909 173.781 -0.872 RESID 59 (M): CA 56.185 56.185 55.263 0.922 RESID 59 (M): CB 35.552 35.552 34.267 1.285 RESID 59 (M): H 7.442 7.442 7.502 -0.060 RESID 60 (D): N 121.779 121.779 121.417 0.362 RESID 60 (D): HA 4.694 4.694 4.873 -0.179 RESID 60 (D): C 176.867 176.867 176.097 0.770 RESID 60 (D): CA 53.281 53.281 53.830 -0.549 RESID 60 (D): CB 40.980 40.980 40.390 0.590 RESID 60 (D): H 8.401 8.401 8.472 -0.071 RESID 61 (L): N 126.474 126.474 126.170 0.304 RESID 61 (L): HA 4.394 4.394 4.363 0.031 RESID 61 (L): C 178.536 178.536 177.871 0.665 RESID 61 (L): CA 54.039 54.039 55.294 -1.256 RESID 61 (L): CB 41.613 41.613 42.611 -0.998 RESID 61 (L): H 9.015 9.015 8.417 0.598 RESID 62 (S): N 120.014 120.014 115.654 4.360 RESID 62 (S): HA 4.125 4.125 4.328 -0.203 RESID 62 (S): C 176.669 176.669 175.292 1.377 RESID 62 (S): CA 63.345 63.345 60.945 2.400 RESID 62 (S): CB 62.553 62.553 63.081 -0.528 RESID 62 (S): H 8.871 8.871 8.239 0.632 RESID 63 (T): N 110.495 110.495 114.808 -4.313 RESID 63 (T): HA 4.510 4.510 4.485 0.025 RESID 63 (T): C 173.862 173.862 173.256 0.606 RESID 63 (T): CA 61.006 61.006 61.309 -0.303 RESID 63 (T): CB 67.976 67.976 68.347 -0.371 RESID 63 (T): H 8.363 8.363 7.711 0.652 RESID 64 (F): N 123.605 123.605 123.699 -0.094 RESID 64 (F): HA 4.616 4.616 4.895 -0.279 RESID 64 (F): C 173.716 173.716 172.887 0.829 RESID 64 (F): CA 58.017 58.017 55.570 2.447 RESID 64 (F): CB 40.944 40.944 42.548 -1.604 RESID 64 (F): H 7.472 7.472 7.961 -0.489 RESID 65 (D): N 129.564 129.564 127.791 1.773 RESID 65 (D): HA 4.527 4.527 4.516 0.011 RESID 65 (D): C 173.973 173.973 174.793 -0.820 RESID 65 (D): CA 52.813 52.813 52.094 0.719 RESID 65 (D): CB 41.948 41.948 41.723 0.225 RESID 65 (D): H 8.574 8.574 8.333 0.241 RESID 66 (F): N 128.221 128.221 128.308 -0.087 RESID 66 (F): HA 3.657 3.657 4.032 -0.375 RESID 66 (F): C 177.535 177.535 176.763 0.772 RESID 66 (F): CA 61.746 61.746 60.505 1.241 RESID 66 (F): CB 41.242 41.242 39.991 1.251 RESID 66 (F): H 8.886 8.886 8.237 0.649 RESID 67 (R): N 116.246 116.246 117.072 -0.826 RESID 67 (R): HA 4.761 4.761 4.003 0.758 RESID 67 (R): C 178.024 178.024 177.760 0.264 RESID 67 (R): CA 59.661 59.661 58.883 0.778 RESID 67 (R): CB 29.729 29.729 29.572 0.157 RESID 67 (R): H 8.804 8.804 8.199 0.605 RESID 68 (T): N 105.409 105.409 106.406 -0.997 RESID 68 (T): HA 4.199 4.199 4.347 -0.148 RESID 68 (T): C 176.417 176.417 175.149 1.268 RESID 68 (T): CA 62.233 62.233 62.010 0.224 RESID 68 (T): CB 71.221 71.221 70.379 0.842 RESID 68 (T): H 7.407 7.407 8.156 -0.750 RESID 69 (G): N 113.199 113.199 110.884 2.315 RESID 69 (G): CA 47.214 47.214 45.891 1.323 RESID 69 (G): H 8.344 8.344 8.125 0.219 RESID 70 (K): N 116.533 116.533 118.254 -1.721 RESID 70 (K): HA 4.398 4.398 4.971 -0.573 RESID 70 (K): C 175.022 175.022 174.994 0.028 RESID 70 (K): CA 54.613 54.613 54.432 0.181 RESID 70 (K): CB 35.075 35.075 36.433 -1.358 RESID 70 (K): H 6.887 6.887 7.592 -0.705 RESID 71 (M): N 119.590 119.590 125.202 -5.612 RESID 71 (M): HA 4.770 4.770 4.986 -0.216 RESID 71 (M): C 175.810 175.810 175.084 0.726 RESID 71 (M): CA 54.296 54.296 55.597 -1.301 RESID 71 (M): CB 32.118 32.118 33.404 -1.286 RESID 71 (M): H 8.423 8.423 8.785 -0.362 N HA C CA CB H RESID 3 (M): 2.328 0.492 0.583 -0.668 -0.082 0.371 RESID 4 (E): 3.385 0.412 0.621 -0.662 1.192 -0.094 RESID 5 (R): -3.292 0.374 -0.595 -1.492 -0.102 -1.003 RESID 6 (K): 2.399 -0.129 -0.194 0.254 2.221 0.684 RESID 7 (R): -1.987 0.130 0.294 0.219 0.533 -0.324 RESID 8 (W): 0.258 -0.037 0.402 1.490 1.648 0.726 RESID 9 (E): 2.044 0.107 0.135 0.378 -0.046 0.242 RESID 10 (C): -1.756 0.274 -0.009 0.802 -0.857 0.105 RESID 11 (P): ----- 0.062 -0.639 0.872 -0.046 ----- RESID 12 (A): -3.255 0.008 -0.880 -0.183 0.984 -0.328 RESID 13 (L): 0.021 -0.081 -1.078 0.601 0.557 0.144 RESID 14 (P): ----- 0.045 -1.150 -0.110 -0.283 ----- RESID 15 (Q): -2.085 -0.008 -0.075 0.607 0.248 -0.250 RESID 16 (G): 3.150 ----- 0.592 0.626 ----- 0.063 RESID 17 (W): -1.836 -0.311 1.699 1.897 0.070 0.052 RESID 18 (E): 0.495 0.010 -0.797 -0.223 0.483 0.167 RESID 19 (R): 1.300 -0.138 -0.035 1.364 0.751 0.824 RESID 20 (E): 8.322 0.502 -0.860 -0.498 2.633 1.096 RESID 21 (E): -1.188 0.437 0.954 -0.608 -0.098 0.451 RESID 22 (V): 0.363 0.178 -3.520 0.046 0.953 0.208 RESID 23 (P): ----- 0.264 0.222 -0.082 -0.092 ----- RESID 24 (R): 0.789 -0.219 1.920 1.425 -1.074 0.496 RESID 25 (R): 3.601 -0.102 1.984 0.751 1.054 0.297 RESID 26 (S): -1.621 0.141 0.282 -0.822 1.752 -0.484 RESID 27 (G): -1.176 ----- 1.045 0.345 ----- 0.743 RESID 28 (L): 0.819 0.012 0.125 -0.118 0.248 0.236 RESID 29 (S): 0.427 0.355 -0.533 0.561 1.058 0.213 RESID 30 (A): 0.725 -0.347 -0.278 0.612 -0.649 -0.213 RESID 31 (G): -1.615 ----- 0.312 -0.704 ----- 0.056 RESID 32 (H): -2.237 -0.056 0.257 0.296 -0.732 0.459 RESID 33 (R): 0.687 -0.334 -0.180 1.090 -0.937 0.220 RESID 34 (D): -0.557 0.084 -1.055 0.216 1.099 -0.284 RESID 35 (V): -0.037 -0.134 -1.022 0.467 1.408 -0.239 RESID 36 (F): -3.330 0.983 0.099 -1.958 1.672 0.267 RESID 37 (Y): -2.247 0.746 0.594 0.707 2.185 0.510 RESID 38 (Y): 0.164 0.279 0.072 0.361 0.463 0.220 RESID 39 (S): 0.876 -2.104 -0.029 0.811 -0.254 0.549 RESID 41 (S): ----- 0.042 -0.248 -0.036 0.116 ----- RESID 42 (G): 1.539 ----- 0.127 0.203 ----- 0.271 RESID 43 (K): 0.801 -0.174 -1.996 0.156 -0.197 -0.224 RESID 44 (K): -1.037 -0.198 -0.078 -0.121 2.792 -0.483 RESID 45 (F): 4.038 -0.159 2.156 1.744 0.938 1.817 RESID 46 (R): -4.625 0.631 0.493 -0.784 2.870 0.593 RESID 47 (S): -1.824 -0.467 -1.214 -0.501 1.835 0.164 RESID 48 (K): -0.498 0.032 ----- 2.031 -0.465 0.412 RESID 49 (P): ----- 0.200 0.415 0.335 -0.138 ----- RESID 50 (Q): -2.063 0.020 1.161 0.565 1.137 -0.957 RESID 51 (L): 2.258 -0.203 -1.062 0.295 2.442 0.289 RESID 52 (A): -0.666 -0.062 2.055 0.194 -0.488 1.027 RESID 53 (R): -1.155 0.136 -0.416 0.140 0.249 0.024 RESID 54 (Y): 1.139 0.106 1.045 0.396 1.258 -0.360 RESID 55 (L): 1.756 -0.159 1.458 1.133 1.073 0.317 RESID 56 (G): 0.742 ----- 0.146 0.252 ----- -0.049 RESID 57 (G): -3.584 ----- 0.380 0.656 ----- 0.547 RESID 58 (S): -2.240 -0.323 -0.972 0.782 0.030 -0.332 RESID 59 (M): -0.318 -0.102 -0.872 0.922 1.285 -0.060 RESID 60 (D): 0.362 -0.179 0.770 -0.549 0.590 -0.071 RESID 61 (L): 0.304 0.031 0.665 -1.256 -0.998 0.598 RESID 62 (S): 4.360 -0.203 1.377 2.400 -0.528 0.632 RESID 63 (T): -4.313 0.025 0.606 -0.303 -0.371 0.652 RESID 64 (F): -0.094 -0.279 0.829 2.447 -1.604 -0.489 RESID 65 (D): 1.773 0.011 -0.820 0.719 0.225 0.241 RESID 66 (F): -0.087 -0.375 0.772 1.241 1.251 0.649 RESID 67 (R): -0.826 0.758 0.264 0.778 0.157 0.605 RESID 68 (T): -0.997 -0.148 1.268 0.224 0.842 -0.750 RESID 69 (G): 2.315 ----- ----- 1.323 ----- 0.219 RESID 70 (K): -1.721 -0.573 0.028 0.181 -1.358 -0.705 RESID 71 (M): -5.612 -0.216 0.726 -1.301 -1.286 -0.362 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 63 Average Difference: 0.101 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 75 Average Difference: -0.038 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 67 Average Difference: -0.127 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 69 Average Difference: -0.338 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 62 Average Difference: -0.483 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 63 Average Difference: -0.165 +/- 0.504 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.053 0.447 RESID 2 (S): C 174.803 174.803 173.797 1.006 RESID 2 (S): CA 58.624 58.624 59.127 -0.503 RESID 2 (S): CB 63.986 63.986 61.801 2.185 RESID 3 (M): N 122.348 122.348 121.907 0.441 RESID 3 (M): HA 4.546 4.546 4.323 0.223 RESID 3 (M): C 175.969 175.969 176.084 -0.115 RESID 3 (M): CA 55.560 55.560 56.438 -0.878 RESID 3 (M): CB 32.667 32.667 32.346 0.321 RESID 3 (M): H 8.636 8.636 7.845 0.791 RESID 4 (E): N 121.792 121.792 119.811 1.981 RESID 4 (E): HA 4.303 4.303 3.903 0.400 RESID 4 (E): C 175.884 175.884 174.654 1.230 RESID 4 (E): CA 56.531 56.531 57.846 -1.315 RESID 4 (E): CB 30.594 30.594 27.240 3.354 RESID 4 (E): H 8.337 8.337 8.802 -0.465 RESID 5 (R): N 122.592 122.592 117.883 4.709 RESID 5 (R): HA 4.529 4.529 4.615 -0.086 RESID 5 (R): C 175.556 175.556 174.919 0.637 RESID 5 (R): CA 56.007 56.007 55.300 0.707 RESID 5 (R): CB 31.177 31.177 32.481 -1.304 RESID 5 (R): H 8.319 8.319 7.112 1.207 RESID 6 (K): N 123.750 123.750 125.950 -2.200 RESID 6 (K): HA 4.405 4.405 3.951 0.454 RESID 6 (K): C 174.335 174.335 175.087 -0.752 RESID 6 (K): CA 55.587 55.587 56.595 -1.008 RESID 6 (K): CB 34.698 34.698 33.088 1.610 RESID 6 (K): H 8.372 8.372 7.951 0.421 RESID 7 (R): N 121.789 121.789 119.274 2.515 RESID 7 (R): HA 5.025 5.025 4.273 0.752 RESID 7 (R): C 174.998 174.998 174.092 0.906 RESID 7 (R): CA 54.877 54.877 54.989 -0.112 RESID 7 (R): CB 33.085 33.085 32.841 0.244 RESID 7 (R): H 7.894 7.894 7.512 0.382 RESID 8 (W): N 122.774 122.774 122.828 -0.054 RESID 8 (W): HA 4.971 4.971 4.865 0.106 RESID 8 (W): C 175.679 175.679 175.197 0.482 RESID 8 (W): CA 56.342 56.342 56.600 -0.258 RESID 8 (W): CB 33.044 33.044 32.919 0.125 RESID 8 (W): H 9.002 9.002 9.019 -0.017 RESID 9 (E): N 121.587 121.587 121.666 -0.079 RESID 9 (E): HA 4.474 4.474 4.389 0.085 RESID 9 (E): C 176.133 176.133 175.592 0.541 RESID 9 (E): CA 57.487 57.487 56.867 0.620 RESID 9 (E): CB 30.254 30.254 30.674 -0.420 RESID 9 (E): H 8.879 8.879 8.676 0.203 RESID 10 (C): N 122.770 122.770 124.026 -1.256 RESID 10 (C): HA 5.225 5.225 5.165 0.060 RESID 10 (C): C 173.480 173.480 174.186 -0.706 RESID 10 (C): CA 56.051 56.051 55.563 0.488 RESID 10 (C): CB 28.275 28.275 29.458 -1.183 RESID 10 (C): H 8.351 8.351 8.958 -0.607 RESID 11 (P): HA 4.644 4.644 4.313 0.331 RESID 11 (P): C 176.160 176.160 176.637 -0.477 RESID 11 (P): CA 64.764 64.764 64.819 -0.055 RESID 11 (P): CB 32.205 32.205 31.871 0.334 RESID 12 (A): N 118.459 118.459 118.126 0.333 RESID 12 (A): HA 4.264 4.264 4.128 0.136 RESID 12 (A): C 176.998 176.998 177.636 -0.638 RESID 12 (A): CA 53.174 53.174 52.831 0.343 RESID 12 (A): CB 20.196 20.196 18.975 1.221 RESID 12 (A): H 7.635 7.635 7.973 -0.338 RESID 13 (L): N 117.171 117.171 119.532 -2.361 RESID 13 (L): HA 4.315 4.315 4.337 -0.022 RESID 13 (L): C 173.277 173.277 174.494 -1.217 RESID 13 (L): CA 52.157 52.157 51.683 0.474 RESID 13 (L): CB 40.980 40.980 41.517 -0.537 RESID 13 (L): H 7.449 7.449 7.413 0.036 RESID 14 (P): HA 4.434 4.434 4.310 0.124 RESID 14 (P): C 174.999 174.999 176.021 -1.022 RESID 14 (P): CA 62.698 62.698 62.475 0.223 RESID 14 (P): CB 31.811 31.811 32.447 -0.636 RESID 15 (Q): N 120.091 120.091 122.900 -2.809 RESID 15 (Q): HA 4.149 4.149 4.106 0.043 RESID 15 (Q): C 177.099 177.099 176.872 0.227 RESID 15 (Q): CA 58.333 58.333 57.844 0.489 RESID 15 (Q): CB 28.856 28.856 28.815 0.041 RESID 15 (Q): H 8.368 8.368 8.509 -0.141 RESID 16 (G): N 113.023 113.023 111.672 1.351 RESID 16 (G): C 174.735 174.735 174.287 0.448 RESID 16 (G): CA 45.293 45.293 44.635 0.658 RESID 16 (G): H 8.828 8.828 8.611 0.217 RESID 17 (W): N 121.152 121.152 121.840 -0.688 RESID 17 (W): HA 4.817 4.817 5.034 -0.217 RESID 17 (W): C 177.275 177.275 176.184 1.091 RESID 17 (W): CA 59.153 59.153 57.006 2.147 RESID 17 (W): CB 30.290 30.290 30.163 0.127 RESID 17 (W): H 8.006 8.006 8.036 -0.030 RESID 18 (E): N 120.147 120.147 119.705 0.442 RESID 18 (E): HA 5.255 5.255 4.845 0.410 RESID 18 (E): C 174.373 174.373 174.556 -0.183 RESID 18 (E): CA 55.091 55.091 55.487 -0.396 RESID 18 (E): CB 35.375 35.375 34.280 1.095 RESID 18 (E): H 8.934 8.934 8.644 0.290 RESID 19 (R): N 122.215 122.215 124.452 -2.237 RESID 19 (R): HA 5.006 5.006 4.885 0.121 RESID 19 (R): C 174.040 174.040 174.012 0.028 RESID 19 (R): CA 54.366 54.366 54.892 -0.526 RESID 19 (R): CB 34.890 34.890 33.377 1.513 RESID 19 (R): H 9.300 9.300 8.410 0.890 RESID 20 (E): N 127.885 127.885 125.022 2.863 RESID 20 (E): HA 5.285 5.285 4.765 0.520 RESID 20 (E): C 173.582 173.582 174.172 -0.590 RESID 20 (E): CA 54.454 54.454 54.488 -0.034 RESID 20 (E): CB 36.572 36.572 33.266 3.306 RESID 20 (E): H 9.460 9.460 8.247 1.213 RESID 21 (E): N 123.590 123.590 124.183 -0.593 RESID 21 (E): HA 5.318 5.318 4.844 0.474 RESID 21 (E): C 176.091 176.091 175.002 1.089 RESID 21 (E): CA 54.458 54.458 55.701 -1.243 RESID 21 (E): CB 32.852 32.852 31.556 1.296 RESID 21 (E): H 8.580 8.580 8.743 -0.163 RESID 22 (V): N 123.718 123.718 124.133 -0.415 RESID 22 (V): HA 4.768 4.768 4.685 0.083 RESID 22 (V): C 169.573 169.573 173.690 -4.117 RESID 22 (V): CA 58.989 58.989 58.074 0.915 RESID 22 (V): CB 35.259 35.259 34.596 0.663 RESID 22 (V): H 9.177 9.177 9.238 -0.061 RESID 23 (P): HA 4.755 4.755 4.572 0.183 RESID 23 (P): C 176.679 176.679 176.439 0.240 RESID 23 (P): CA 62.464 62.464 62.572 -0.108 RESID 23 (P): CB 32.098 32.098 32.288 -0.190 RESID 24 (R): N 123.629 123.629 120.090 3.539 RESID 24 (R): HA 4.488 4.488 4.196 0.292 RESID 24 (R): C 177.926 177.926 176.297 1.629 RESID 24 (R): CA 56.430 56.430 56.691 -0.261 RESID 24 (R): CB 30.988 30.988 28.712 2.276 RESID 24 (R): H 8.726 8.726 8.313 0.413 RESID 25 (R): N 124.327 124.327 126.217 -1.890 RESID 25 (R): HA 4.343 4.343 4.439 -0.096 RESID 25 (R): C 176.213 176.213 175.862 0.351 RESID 25 (R): CA 57.470 57.470 55.678 1.792 RESID 25 (R): CB 31.208 31.208 29.991 1.217 RESID 25 (R): H 9.070 9.070 8.274 0.796 RESID 26 (S): N 114.348 114.348 117.956 -3.608 RESID 26 (S): HA 4.652 4.652 4.224 0.428 RESID 26 (S): C 173.704 173.704 173.283 0.421 RESID 26 (S): CA 57.727 57.727 58.708 -0.981 RESID 26 (S): CB 65.099 65.099 63.642 1.457 RESID 26 (S): H 8.071 8.071 8.720 -0.649 RESID 27 (G): N 108.224 108.224 111.441 -3.217 RESID 27 (G): C 175.321 175.321 174.561 0.760 RESID 27 (G): CA 45.163 45.163 44.441 0.722 RESID 27 (G): H 8.433 8.433 8.015 0.418 RESID 28 (L): N 122.251 122.251 122.396 -0.145 RESID 28 (L): HA 4.249 4.249 4.306 -0.057 RESID 28 (L): C 178.691 178.691 177.366 1.325 RESID 28 (L): CA 56.793 56.793 56.235 0.558 RESID 28 (L): CB 42.183 42.183 42.282 -0.099 RESID 28 (L): H 8.752 8.752 8.524 0.228 RESID 29 (S): N 113.375 113.375 113.024 0.351 RESID 29 (S): HA 4.440 4.440 4.464 -0.024 RESID 29 (S): C 173.707 173.707 174.364 -0.657 RESID 29 (S): CA 57.782 57.782 58.495 -0.713 RESID 29 (S): CB 63.353 63.353 63.127 0.226 RESID 29 (S): H 8.397 8.397 8.065 0.332 RESID 30 (A): N 124.539 124.539 123.713 0.826 RESID 30 (A): HA 3.912 3.912 4.106 -0.194 RESID 30 (A): C 178.198 178.198 178.618 -0.420 RESID 30 (A): CA 53.576 53.576 53.767 -0.191 RESID 30 (A): CB 18.422 18.422 19.206 -0.784 RESID 30 (A): H 7.623 7.623 7.089 0.534 RESID 31 (G): N 109.642 109.642 107.341 2.301 RESID 31 (G): C 174.534 174.534 173.744 0.790 RESID 31 (G): CA 45.242 45.242 45.061 0.181 RESID 31 (G): H 8.713 8.713 8.780 -0.067 RESID 32 (H): N 119.677 119.677 118.473 1.204 RESID 32 (H): HA 4.564 4.564 4.835 -0.271 RESID 32 (H): C 174.544 174.544 173.554 0.990 RESID 32 (H): CA 56.416 56.416 54.263 2.153 RESID 32 (H): CB 29.586 29.586 32.851 -3.265 RESID 32 (H): H 8.304 8.304 7.869 0.435 RESID 33 (R): N 124.677 124.677 120.003 4.674 RESID 33 (R): HA 4.605 4.605 4.672 -0.067 RESID 33 (R): C 174.869 174.869 174.940 -0.071 RESID 33 (R): CA 55.762 55.762 55.443 0.319 RESID 33 (R): CB 31.200 31.200 31.814 -0.614 RESID 33 (R): H 8.731 8.731 8.598 0.133 RESID 34 (D): N 124.378 124.378 124.890 -0.512 RESID 34 (D): HA 4.876 4.876 4.820 0.056 RESID 34 (D): C 174.057 174.057 175.051 -0.994 RESID 34 (D): CA 54.045 54.045 53.336 0.709 RESID 34 (D): CB 43.852 43.852 43.047 0.805 RESID 34 (D): H 8.387 8.387 8.684 -0.297 RESID 35 (V): N 121.095 121.095 120.322 0.773 RESID 35 (V): HA 4.750 4.750 4.200 0.550 RESID 35 (V): C 173.600 173.600 174.575 -0.975 RESID 35 (V): CA 61.357 61.357 61.728 -0.371 RESID 35 (V): CB 34.078 34.078 33.078 1.000 RESID 35 (V): H 8.023 8.023 8.326 -0.303 RESID 36 (F): N 122.163 122.163 124.368 -2.205 RESID 36 (F): HA 5.598 5.598 4.816 0.782 RESID 36 (F): C 174.164 174.164 174.040 0.124 RESID 36 (F): CA 54.708 54.708 56.580 -1.872 RESID 36 (F): CB 43.978 43.978 42.754 1.224 RESID 36 (F): H 8.710 8.710 8.379 0.331 RESID 37 (Y): N 116.406 116.406 119.219 -2.813 RESID 37 (Y): HA 5.687 5.687 5.081 0.606 RESID 37 (Y): C 174.694 174.694 174.081 0.613 RESID 37 (Y): CA 56.864 56.864 56.240 0.624 RESID 37 (Y): CB 43.477 43.477 41.168 2.309 RESID 37 (Y): H 8.552 8.552 8.113 0.439 RESID 38 (Y): N 118.594 118.594 119.717 -1.123 RESID 38 (Y): HA 5.744 5.744 5.071 0.673 RESID 38 (Y): C 175.481 175.481 175.236 0.245 RESID 38 (Y): CA 55.950 55.950 56.399 -0.449 RESID 38 (Y): CB 42.287 42.287 42.270 0.017 RESID 38 (Y): H 9.445 9.445 9.013 0.432 RESID 39 (S): N 118.327 118.327 116.797 1.530 RESID 39 (S): HA 2.098 2.098 4.022 -1.924 RESID 39 (S): C 174.399 174.399 174.408 -0.009 RESID 39 (S): CA 55.375 55.375 54.242 1.133 RESID 39 (S): CB 62.873 62.873 63.634 -0.761 RESID 39 (S): H 8.808 8.808 8.285 0.523 RESID 41 (S): HA 4.452 4.452 4.459 -0.007 RESID 41 (S): C 174.963 174.963 175.614 -0.651 RESID 41 (S): CA 57.861 57.861 57.997 -0.136 RESID 41 (S): CB 63.763 63.763 63.604 0.159 RESID 42 (G): N 111.741 111.741 110.652 1.089 RESID 42 (G): C 173.938 173.938 173.961 -0.023 RESID 42 (G): CA 45.429 45.429 45.217 0.212 RESID 42 (G): H 8.292 8.292 8.203 0.089 RESID 43 (K): N 122.381 122.381 121.883 0.498 RESID 43 (K): HA 4.091 4.091 4.322 -0.231 RESID 43 (K): C 174.049 174.049 175.618 -1.569 RESID 43 (K): CA 56.509 56.509 55.883 0.626 RESID 43 (K): CB 32.790 32.790 33.001 -0.211 RESID 43 (K): H 7.361 7.361 7.663 -0.302 RESID 44 (K): N 125.831 125.831 128.713 -2.882 RESID 44 (K): HA 4.494 4.494 4.480 0.014 RESID 44 (K): C 175.970 175.970 175.766 0.204 RESID 44 (K): CA 55.709 55.709 55.836 -0.127 RESID 44 (K): CB 35.640 35.640 33.483 2.157 RESID 44 (K): H 8.078 8.078 8.509 -0.431 RESID 45 (F): N 124.636 124.636 122.293 2.343 RESID 45 (F): HA 4.782 4.782 4.924 -0.142 RESID 45 (F): C 176.205 176.205 173.970 2.235 RESID 45 (F): CA 57.953 57.953 56.023 1.930 RESID 45 (F): CB 42.976 42.976 41.236 1.740 RESID 45 (F): H 9.707 9.707 7.753 1.954 RESID 46 (R): N 117.959 117.959 122.742 -4.783 RESID 46 (R): HA 5.400 5.400 4.577 0.823 RESID 46 (R): C 175.059 175.059 174.564 0.495 RESID 46 (R): CA 55.322 55.322 55.448 -0.126 RESID 46 (R): CB 33.383 33.383 30.713 2.670 RESID 46 (R): H 9.430 9.430 8.867 0.563 RESID 47 (S): N 115.115 115.115 115.971 -0.856 RESID 47 (S): HA 4.069 4.069 4.520 -0.451 RESID 47 (S): C 172.762 172.762 174.309 -1.547 RESID 47 (S): CA 56.797 56.797 57.400 -0.603 RESID 47 (S): CB 66.892 66.892 66.212 0.680 RESID 47 (S): H 7.926 7.926 7.985 -0.059 RESID 48 (K): N 122.914 122.914 125.885 -2.971 RESID 48 (K): HA 4.099 4.099 4.015 0.084 RESID 48 (K): CA 61.570 61.570 60.115 1.455 RESID 48 (K): CB 30.250 30.250 30.337 -0.087 RESID 48 (K): H 8.994 8.994 8.646 0.348 RESID 49 (P): HA 4.384 4.384 4.214 0.170 RESID 49 (P): C 179.505 179.505 179.085 0.420 RESID 49 (P): CA 66.262 66.262 65.991 0.271 RESID 49 (P): CB 31.254 31.254 31.247 0.007 RESID 50 (Q): N 116.141 116.141 116.486 -0.345 RESID 50 (Q): HA 4.159 4.159 4.132 0.027 RESID 50 (Q): C 179.539 179.539 178.620 0.919 RESID 50 (Q): CA 59.213 59.213 58.669 0.544 RESID 50 (Q): CB 29.365 29.365 28.209 1.156 RESID 50 (Q): H 7.333 7.333 7.714 -0.381 RESID 51 (L): N 122.318 122.318 120.734 1.584 RESID 51 (L): HA 3.812 3.812 4.007 -0.195 RESID 51 (L): C 177.948 177.948 178.713 -0.765 RESID 51 (L): CA 58.144 58.144 57.695 0.449 RESID 51 (L): CB 43.451 43.451 40.815 2.636 RESID 51 (L): H 7.957 7.957 7.706 0.251 RESID 52 (A): N 120.627 120.627 121.478 -0.851 RESID 52 (A): HA 3.910 3.910 3.932 -0.022 RESID 52 (A): C 181.360 181.360 179.487 1.873 RESID 52 (A): CA 54.894 54.894 54.950 -0.056 RESID 52 (A): CB 18.186 18.186 18.489 -0.303 RESID 52 (A): H 9.134 9.134 7.860 1.274 RESID 53 (R): N 118.087 118.087 118.746 -0.659 RESID 53 (R): HA 4.110 4.110 3.971 0.139 RESID 53 (R): C 178.186 178.186 178.667 -0.481 RESID 53 (R): CA 59.296 59.296 59.121 0.175 RESID 53 (R): CB 30.555 30.555 30.274 0.281 RESID 53 (R): H 8.095 8.095 7.963 0.132 RESID 54 (Y): N 119.692 119.692 119.278 0.414 RESID 54 (Y): HA 4.377 4.377 4.257 0.120 RESID 54 (Y): C 177.809 177.809 177.134 0.675 RESID 54 (Y): CA 61.342 61.342 60.944 0.398 RESID 54 (Y): CB 40.399 40.399 38.931 1.468 RESID 54 (Y): H 7.584 7.584 7.890 -0.306 RESID 55 (L): N 117.313 117.313 117.289 0.024 RESID 55 (L): HA 4.155 4.155 4.485 -0.330 RESID 55 (L): C 178.784 178.784 177.554 1.230 RESID 55 (L): CA 55.788 55.788 54.752 1.036 RESID 55 (L): CB 42.783 42.783 41.068 1.715 RESID 55 (L): H 8.279 8.279 8.082 0.197 RESID 56 (G): N 108.526 108.526 106.204 2.322 RESID 56 (G): C 174.749 174.749 174.892 -0.143 RESID 56 (G): CA 46.751 46.751 45.582 1.169 RESID 56 (G): H 7.911 7.911 7.879 0.032 RESID 57 (G): N 109.514 109.514 108.884 0.630 RESID 57 (G): C 175.034 175.034 176.391 -1.357 RESID 57 (G): CA 45.648 45.648 47.056 -1.408 RESID 57 (G): H 8.644 8.644 8.457 0.187 RESID 58 (S): N 114.666 114.666 118.969 -4.303 RESID 58 (S): HA 4.355 4.355 4.237 0.118 RESID 58 (S): C 173.748 173.748 174.528 -0.780 RESID 58 (S): CA 60.013 60.013 60.683 -0.670 RESID 58 (S): CB 64.173 64.173 63.902 0.271 RESID 58 (S): H 8.058 8.058 8.659 -0.601 RESID 59 (M): N 118.467 118.467 118.672 -0.205 RESID 59 (M): HA 4.475 4.475 4.519 -0.044 RESID 59 (M): C 172.909 172.909 173.332 -0.423 RESID 59 (M): CA 56.185 56.185 54.986 1.199 RESID 59 (M): CB 35.552 35.552 36.585 -1.033 RESID 59 (M): H 7.442 7.442 7.883 -0.441 RESID 60 (D): N 121.779 121.779 120.783 0.996 RESID 60 (D): HA 4.694 4.694 4.787 -0.093 RESID 60 (D): C 176.867 176.867 175.520 1.347 RESID 60 (D): CA 53.281 53.281 53.021 0.260 RESID 60 (D): CB 40.980 40.980 41.691 -0.711 RESID 60 (D): H 8.401 8.401 8.497 -0.096 RESID 61 (L): N 126.474 126.474 125.930 0.544 RESID 61 (L): HA 4.394 4.394 4.679 -0.285 RESID 61 (L): C 178.536 178.536 177.738 0.798 RESID 61 (L): CA 54.039 54.039 53.885 0.154 RESID 61 (L): CB 41.613 41.613 41.732 -0.119 RESID 61 (L): H 9.015 9.015 8.602 0.413 RESID 62 (S): N 120.014 120.014 117.831 2.183 RESID 62 (S): HA 4.125 4.125 4.242 -0.117 RESID 62 (S): C 176.669 176.669 175.487 1.182 RESID 62 (S): CA 63.345 63.345 61.402 1.943 RESID 62 (S): CB 62.553 62.553 63.319 -0.765 RESID 62 (S): H 8.871 8.871 8.080 0.791 RESID 63 (T): N 110.495 110.495 114.180 -3.685 RESID 63 (T): HA 4.510 4.510 4.375 0.135 RESID 63 (T): C 173.862 173.862 173.875 -0.013 RESID 63 (T): CA 61.006 61.006 61.193 -0.187 RESID 63 (T): CB 67.976 67.976 67.982 -0.006 RESID 63 (T): H 8.363 8.363 7.959 0.404 RESID 64 (F): N 123.605 123.605 123.321 0.284 RESID 64 (F): HA 4.616 4.616 4.553 0.063 RESID 64 (F): C 173.716 173.716 173.915 -0.199 RESID 64 (F): CA 58.017 58.017 57.227 0.790 RESID 64 (F): CB 40.944 40.944 41.340 -0.396 RESID 64 (F): H 7.472 7.472 7.950 -0.478 RESID 65 (D): N 129.564 129.564 127.456 2.108 RESID 65 (D): HA 4.527 4.527 4.405 0.122 RESID 65 (D): C 173.973 173.973 175.280 -1.307 RESID 65 (D): CA 52.813 52.813 52.356 0.457 RESID 65 (D): CB 41.948 41.948 41.418 0.530 RESID 65 (D): H 8.574 8.574 8.507 0.067 RESID 66 (F): N 128.221 128.221 128.554 -0.333 RESID 66 (F): HA 3.657 3.657 4.381 -0.724 RESID 66 (F): C 177.535 177.535 176.378 1.157 RESID 66 (F): CA 61.746 61.746 59.970 1.776 RESID 66 (F): CB 41.242 41.242 39.587 1.655 RESID 66 (F): H 8.886 8.886 8.211 0.675 RESID 67 (R): N 116.246 116.246 116.958 -0.712 RESID 67 (R): HA 4.761 4.761 3.576 1.185 RESID 67 (R): C 178.024 178.024 177.679 0.345 RESID 67 (R): CA 59.661 59.661 58.260 1.401 RESID 67 (R): CB 29.729 29.729 29.838 -0.109 RESID 67 (R): H 8.804 8.804 7.941 0.863 RESID 68 (T): N 105.409 105.409 107.057 -1.648 RESID 68 (T): HA 4.199 4.199 4.275 -0.076 RESID 68 (T): C 176.417 176.417 175.430 0.987 RESID 68 (T): CA 62.233 62.233 62.025 0.208 RESID 68 (T): CB 71.221 71.221 69.986 1.235 RESID 68 (T): H 7.407 7.407 8.148 -0.741 RESID 69 (G): N 113.199 113.199 112.005 1.194 RESID 69 (G): CA 47.214 47.214 46.021 1.193 RESID 69 (G): H 8.344 8.344 7.970 0.374 RESID 70 (K): N 116.533 116.533 117.360 -0.827 RESID 70 (K): HA 4.398 4.398 4.790 -0.392 RESID 70 (K): C 175.022 175.022 174.973 0.049 RESID 70 (K): CA 54.613 54.613 53.789 0.824 RESID 70 (K): CB 35.075 35.075 36.372 -1.297 RESID 70 (K): H 6.887 6.887 7.018 -0.131 RESID 71 (M): N 119.590 119.590 121.819 -2.229 RESID 71 (M): HA 4.770 4.770 4.622 0.148 RESID 71 (M): C 175.810 175.810 175.614 0.196 RESID 71 (M): CA 54.296 54.296 56.171 -1.875 RESID 71 (M): CB 32.118 32.118 33.265 -1.147 RESID 71 (M): H 8.423 8.423 8.722 -0.299 N HA C CA CB H RESID 3 (M): 0.441 0.223 -0.115 -0.878 0.321 0.791 RESID 4 (E): 1.981 0.400 1.230 -1.315 3.354 -0.465 RESID 5 (R): 4.709 -0.086 0.637 0.707 -1.304 1.207 RESID 6 (K): -2.200 0.454 -0.752 -1.008 1.610 0.421 RESID 7 (R): 2.515 0.752 0.906 -0.112 0.244 0.382 RESID 8 (W): -0.054 0.106 0.482 -0.258 0.125 -0.017 RESID 9 (E): -0.079 0.085 0.541 0.620 -0.420 0.203 RESID 10 (C): -1.256 0.060 -0.706 0.488 -1.183 -0.607 RESID 11 (P): ----- 0.331 -0.477 -0.055 0.334 ----- RESID 12 (A): 0.333 0.136 -0.638 0.343 1.221 -0.338 RESID 13 (L): -2.361 -0.022 -1.217 0.474 -0.537 0.036 RESID 14 (P): ----- 0.124 -1.022 0.223 -0.636 ----- RESID 15 (Q): -2.809 0.043 0.227 0.489 0.041 -0.141 RESID 16 (G): 1.351 ----- 0.448 0.658 ----- 0.217 RESID 17 (W): -0.688 -0.217 1.091 2.147 0.127 -0.030 RESID 18 (E): 0.442 0.410 -0.183 -0.396 1.095 0.290 RESID 19 (R): -2.237 0.121 0.028 -0.526 1.513 0.890 RESID 20 (E): 2.863 0.520 -0.590 -0.034 3.306 1.213 RESID 21 (E): -0.593 0.474 1.089 -1.243 1.296 -0.163 RESID 22 (V): -0.415 0.083 -4.117 0.915 0.663 -0.061 RESID 23 (P): ----- 0.183 0.240 -0.108 -0.190 ----- RESID 24 (R): 3.539 0.292 1.629 -0.261 2.276 0.413 RESID 25 (R): -1.890 -0.096 0.351 1.792 1.217 0.796 RESID 26 (S): -3.608 0.428 0.421 -0.981 1.457 -0.649 RESID 27 (G): -3.217 ----- 0.760 0.722 ----- 0.418 RESID 28 (L): -0.145 -0.057 1.325 0.558 -0.099 0.228 RESID 29 (S): 0.351 -0.024 -0.657 -0.713 0.226 0.332 RESID 30 (A): 0.826 -0.194 -0.420 -0.191 -0.784 0.534 RESID 31 (G): 2.301 ----- 0.790 0.181 ----- -0.067 RESID 32 (H): 1.204 -0.271 0.990 2.153 -3.265 0.435 RESID 33 (R): 4.674 -0.067 -0.071 0.319 -0.614 0.133 RESID 34 (D): -0.512 0.056 -0.994 0.709 0.805 -0.297 RESID 35 (V): 0.773 0.550 -0.975 -0.371 1.000 -0.303 RESID 36 (F): -2.205 0.782 0.124 -1.872 1.224 0.331 RESID 37 (Y): -2.813 0.606 0.613 0.624 2.309 0.439 RESID 38 (Y): -1.123 0.673 0.245 -0.449 0.017 0.432 RESID 39 (S): 1.530 -1.924 -0.009 1.133 -0.761 0.523 RESID 41 (S): ----- -0.007 -0.651 -0.136 0.159 ----- RESID 42 (G): 1.089 ----- -0.023 0.212 ----- 0.089 RESID 43 (K): 0.498 -0.231 -1.569 0.626 -0.211 -0.302 RESID 44 (K): -2.882 0.014 0.204 -0.127 2.157 -0.431 RESID 45 (F): 2.343 -0.142 2.235 1.930 1.740 1.954 RESID 46 (R): -4.783 0.823 0.495 -0.126 2.670 0.563 RESID 47 (S): -0.856 -0.451 -1.547 -0.603 0.680 -0.059 RESID 48 (K): -2.971 0.084 ----- 1.455 -0.087 0.348 RESID 49 (P): ----- 0.170 0.420 0.271 0.007 ----- RESID 50 (Q): -0.345 0.027 0.919 0.544 1.156 -0.381 RESID 51 (L): 1.584 -0.195 -0.765 0.449 2.636 0.251 RESID 52 (A): -0.851 -0.022 1.873 -0.056 -0.303 1.274 RESID 53 (R): -0.659 0.139 -0.481 0.175 0.281 0.132 RESID 54 (Y): 0.414 0.120 0.675 0.398 1.468 -0.306 RESID 55 (L): 0.024 -0.330 1.230 1.036 1.715 0.197 RESID 56 (G): 2.322 ----- -0.143 1.169 ----- 0.032 RESID 57 (G): 0.630 ----- -1.357 -1.408 ----- 0.187 RESID 58 (S): -4.303 0.118 -0.780 -0.670 0.271 -0.601 RESID 59 (M): -0.205 -0.044 -0.423 1.199 -1.033 -0.441 RESID 60 (D): 0.996 -0.093 1.347 0.260 -0.711 -0.096 RESID 61 (L): 0.544 -0.285 0.798 0.154 -0.119 0.413 RESID 62 (S): 2.183 -0.117 1.182 1.943 -0.765 0.791 RESID 63 (T): -3.685 0.135 -0.013 -0.187 -0.006 0.404 RESID 64 (F): 0.284 0.063 -0.199 0.790 -0.396 -0.478 RESID 65 (D): 2.108 0.122 -1.307 0.457 0.530 0.067 RESID 66 (F): -0.333 -0.724 1.157 1.776 1.655 0.675 RESID 67 (R): -0.712 1.185 0.345 1.401 -0.109 0.863 RESID 68 (T): -1.648 -0.076 0.987 0.208 1.235 -0.741 RESID 69 (G): 1.194 ----- ----- 1.193 ----- 0.374 RESID 70 (K): -0.827 -0.392 0.049 0.824 -1.297 -0.131 RESID 71 (M): -2.229 0.148 0.196 -1.875 -1.147 -0.299 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 63 Average Difference: 0.150 +/- 2.064 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 75 Average Difference: -0.112 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 67 Average Difference: -0.106 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 69 Average Difference: -0.250 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 62 Average Difference: -0.490 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 63 Average Difference: -0.188 +/- 0.519 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.530 -0.030 RESID 2 (S): C 174.803 174.803 176.198 -1.395 RESID 2 (S): CA 58.624 58.624 58.693 -0.069 RESID 2 (S): CB 63.986 63.986 63.350 0.636 RESID 3 (M): N 122.348 122.348 122.681 -0.333 RESID 3 (M): HA 4.546 4.546 4.410 0.136 RESID 3 (M): C 175.969 175.969 175.485 0.484 RESID 3 (M): CA 55.560 55.560 54.113 1.447 RESID 3 (M): CB 32.667 32.667 29.668 2.999 RESID 3 (M): H 8.636 8.636 8.210 0.426 RESID 4 (E): N 121.792 121.792 117.280 4.512 RESID 4 (E): HA 4.303 4.303 3.897 0.406 RESID 4 (E): C 175.884 175.884 174.581 1.303 RESID 4 (E): CA 56.531 56.531 57.801 -1.270 RESID 4 (E): CB 30.594 30.594 29.487 1.107 RESID 4 (E): H 8.337 8.337 8.766 -0.429 RESID 5 (R): N 122.592 122.592 116.898 5.694 RESID 5 (R): HA 4.529 4.529 4.724 -0.195 RESID 5 (R): C 175.556 175.556 174.015 1.541 RESID 5 (R): CA 56.007 56.007 55.434 0.574 RESID 5 (R): CB 31.177 31.177 33.218 -2.041 RESID 5 (R): H 8.319 8.319 7.448 0.871 RESID 6 (K): N 123.750 123.750 124.504 -0.754 RESID 6 (K): HA 4.405 4.405 4.495 -0.090 RESID 6 (K): C 174.335 174.335 174.166 0.169 RESID 6 (K): CA 55.587 55.587 54.061 1.526 RESID 6 (K): CB 34.698 34.698 33.221 1.477 RESID 6 (K): H 8.372 8.372 7.915 0.457 RESID 7 (R): N 121.789 121.789 126.855 -5.066 RESID 7 (R): HA 5.025 5.025 4.984 0.041 RESID 7 (R): C 174.998 174.998 174.381 0.617 RESID 7 (R): CA 54.877 54.877 54.968 -0.091 RESID 7 (R): CB 33.085 33.085 31.067 2.018 RESID 7 (R): H 7.894 7.894 8.304 -0.410 RESID 8 (W): N 122.774 122.774 126.274 -3.500 RESID 8 (W): HA 4.971 4.971 5.002 -0.031 RESID 8 (W): C 175.679 175.679 175.133 0.546 RESID 8 (W): CA 56.342 56.342 55.367 0.975 RESID 8 (W): CB 33.044 33.044 31.649 1.395 RESID 8 (W): H 9.002 9.002 8.827 0.175 RESID 9 (E): N 121.587 121.587 119.680 1.907 RESID 9 (E): HA 4.474 4.474 4.531 -0.057 RESID 9 (E): C 176.133 176.133 176.202 -0.069 RESID 9 (E): CA 57.487 57.487 56.501 0.986 RESID 9 (E): CB 30.254 30.254 31.101 -0.847 RESID 9 (E): H 8.879 8.879 8.731 0.148 RESID 10 (C): N 122.770 122.770 126.107 -3.337 RESID 10 (C): HA 5.225 5.225 5.007 0.218 RESID 10 (C): C 173.480 173.480 174.097 -0.617 RESID 10 (C): CA 56.051 56.051 56.634 -0.583 RESID 10 (C): CB 28.275 28.275 27.616 0.658 RESID 10 (C): H 8.351 8.351 8.500 -0.149 RESID 11 (P): HA 4.644 4.644 4.268 0.376 RESID 11 (P): C 176.160 176.160 177.355 -1.195 RESID 11 (P): CA 64.764 64.764 64.824 -0.060 RESID 11 (P): CB 32.205 32.205 31.949 0.256 RESID 12 (A): N 118.459 118.459 117.755 0.704 RESID 12 (A): HA 4.264 4.264 4.154 0.110 RESID 12 (A): C 176.998 176.998 177.699 -0.701 RESID 12 (A): CA 53.174 53.174 53.324 -0.150 RESID 12 (A): CB 20.196 20.196 19.107 1.089 RESID 12 (A): H 7.635 7.635 8.245 -0.610 RESID 13 (L): N 117.171 117.171 119.650 -2.479 RESID 13 (L): HA 4.315 4.315 4.453 -0.138 RESID 13 (L): C 173.277 173.277 174.825 -1.548 RESID 13 (L): CA 52.157 52.157 52.054 0.103 RESID 13 (L): CB 40.980 40.980 41.281 -0.301 RESID 13 (L): H 7.449 7.449 7.399 0.050 RESID 14 (P): HA 4.434 4.434 4.381 0.053 RESID 14 (P): C 174.999 174.999 176.473 -1.474 RESID 14 (P): CA 62.698 62.698 62.645 0.053 RESID 14 (P): CB 31.811 31.811 32.563 -0.752 RESID 15 (Q): N 120.091 120.091 120.397 -0.306 RESID 15 (Q): HA 4.149 4.149 3.857 0.292 RESID 15 (Q): C 177.099 177.099 176.967 0.132 RESID 15 (Q): CA 58.333 58.333 57.921 0.412 RESID 15 (Q): CB 28.856 28.856 28.624 0.232 RESID 15 (Q): H 8.368 8.368 8.546 -0.178 RESID 16 (G): N 113.023 113.023 113.417 -0.394 RESID 16 (G): C 174.735 174.735 173.929 0.806 RESID 16 (G): CA 45.293 45.293 44.778 0.515 RESID 16 (G): H 8.828 8.828 9.059 -0.231 RESID 17 (W): N 121.152 121.152 122.972 -1.820 RESID 17 (W): HA 4.817 4.817 5.263 -0.446 RESID 17 (W): C 177.275 177.275 175.507 1.768 RESID 17 (W): CA 59.153 59.153 57.106 2.047 RESID 17 (W): CB 30.290 30.290 30.377 -0.087 RESID 17 (W): H 8.006 8.006 8.067 -0.061 RESID 18 (E): N 120.147 120.147 120.293 -0.146 RESID 18 (E): HA 5.255 5.255 5.359 -0.104 RESID 18 (E): C 174.373 174.373 175.257 -0.884 RESID 18 (E): CA 55.091 55.091 55.451 -0.360 RESID 18 (E): CB 35.375 35.375 34.541 0.834 RESID 18 (E): H 8.934 8.934 9.129 -0.195 RESID 19 (R): N 122.215 122.215 119.902 2.313 RESID 19 (R): HA 5.006 5.006 5.059 -0.053 RESID 19 (R): C 174.040 174.040 174.747 -0.707 RESID 19 (R): CA 54.366 54.366 53.808 0.558 RESID 19 (R): CB 34.890 34.890 34.273 0.617 RESID 19 (R): H 9.300 9.300 9.263 0.037 RESID 20 (E): N 127.885 127.885 120.104 7.781 RESID 20 (E): HA 5.285 5.285 5.087 0.198 RESID 20 (E): C 173.582 173.582 174.484 -0.902 RESID 20 (E): CA 54.454 54.454 54.955 -0.501 RESID 20 (E): CB 36.572 36.572 34.389 2.183 RESID 20 (E): H 9.460 9.460 8.530 0.930 RESID 21 (E): N 123.590 123.590 125.740 -2.150 RESID 21 (E): HA 5.318 5.318 4.605 0.713 RESID 21 (E): C 176.091 176.091 175.000 1.091 RESID 21 (E): CA 54.458 54.458 55.387 -0.929 RESID 21 (E): CB 32.852 32.852 32.702 0.150 RESID 21 (E): H 8.580 8.580 8.049 0.531 RESID 22 (V): N 123.718 123.718 123.359 0.359 RESID 22 (V): HA 4.768 4.768 4.675 0.093 RESID 22 (V): C 169.573 169.573 173.155 -3.582 RESID 22 (V): CA 58.989 58.989 58.709 0.279 RESID 22 (V): CB 35.259 35.259 35.219 0.040 RESID 22 (V): H 9.177 9.177 8.707 0.470 RESID 23 (P): HA 4.755 4.755 4.564 0.191 RESID 23 (P): C 176.679 176.679 175.706 0.973 RESID 23 (P): CA 62.464 62.464 62.476 -0.012 RESID 23 (P): CB 32.098 32.098 32.240 -0.143 RESID 24 (R): N 123.629 123.629 122.650 0.979 RESID 24 (R): HA 4.488 4.488 4.474 0.014 RESID 24 (R): C 177.926 177.926 175.659 2.267 RESID 24 (R): CA 56.430 56.430 55.477 0.953 RESID 24 (R): CB 30.988 30.988 32.370 -1.383 RESID 24 (R): H 8.726 8.726 8.695 0.031 RESID 25 (R): N 124.327 124.327 121.731 2.596 RESID 25 (R): HA 4.343 4.343 4.636 -0.293 RESID 25 (R): C 176.213 176.213 175.164 1.049 RESID 25 (R): CA 57.470 57.470 55.698 1.772 RESID 25 (R): CB 31.208 31.208 31.460 -0.252 RESID 25 (R): H 9.070 9.070 8.644 0.426 RESID 26 (S): N 114.348 114.348 118.002 -3.654 RESID 26 (S): HA 4.652 4.652 4.531 0.121 RESID 26 (S): C 173.704 173.704 174.484 -0.780 RESID 26 (S): CA 57.727 57.727 57.827 -0.100 RESID 26 (S): CB 65.099 65.099 64.888 0.211 RESID 26 (S): H 8.071 8.071 8.358 -0.287 RESID 27 (G): N 108.224 108.224 110.118 -1.894 RESID 27 (G): C 175.321 175.321 176.166 -0.845 RESID 27 (G): CA 45.163 45.163 45.820 -0.657 RESID 27 (G): H 8.433 8.433 8.505 -0.072 RESID 28 (L): N 122.251 122.251 118.513 3.738 RESID 28 (L): HA 4.249 4.249 4.301 -0.052 RESID 28 (L): C 178.691 178.691 178.072 0.619 RESID 28 (L): CA 56.793 56.793 56.831 -0.038 RESID 28 (L): CB 42.183 42.183 41.835 0.348 RESID 28 (L): H 8.752 8.752 8.113 0.639 RESID 29 (S): N 113.375 113.375 113.912 -0.537 RESID 29 (S): HA 4.440 4.440 3.729 0.711 RESID 29 (S): C 173.707 173.707 173.790 -0.083 RESID 29 (S): CA 57.782 57.782 58.238 -0.456 RESID 29 (S): CB 63.353 63.353 62.700 0.653 RESID 29 (S): H 8.397 8.397 7.970 0.427 RESID 30 (A): N 124.539 124.539 122.593 1.946 RESID 30 (A): HA 3.912 3.912 4.067 -0.155 RESID 30 (A): C 178.198 178.198 177.643 0.555 RESID 30 (A): CA 53.576 53.576 53.394 0.182 RESID 30 (A): CB 18.422 18.422 18.787 -0.365 RESID 30 (A): H 7.623 7.623 6.993 0.630 RESID 31 (G): N 109.642 109.642 110.474 -0.832 RESID 31 (G): C 174.534 174.534 174.851 -0.317 RESID 31 (G): CA 45.242 45.242 45.025 0.217 RESID 31 (G): H 8.713 8.713 8.695 0.018 RESID 32 (H): N 119.677 119.677 122.361 -2.684 RESID 32 (H): HA 4.564 4.564 4.250 0.314 RESID 32 (H): C 174.544 174.544 173.947 0.597 RESID 32 (H): CA 56.416 56.416 56.478 -0.062 RESID 32 (H): CB 29.586 29.586 29.789 -0.203 RESID 32 (H): H 8.304 8.304 7.932 0.372 RESID 33 (R): N 124.677 124.677 127.080 -2.403 RESID 33 (R): HA 4.605 4.605 4.771 -0.166 RESID 33 (R): C 174.869 174.869 174.528 0.341 RESID 33 (R): CA 55.762 55.762 54.611 1.151 RESID 33 (R): CB 31.200 31.200 33.202 -2.002 RESID 33 (R): H 8.731 8.731 8.332 0.399 RESID 34 (D): N 124.378 124.378 125.457 -1.079 RESID 34 (D): HA 4.876 4.876 4.853 0.023 RESID 34 (D): C 174.057 174.057 174.536 -0.479 RESID 34 (D): CA 54.045 54.045 52.322 1.723 RESID 34 (D): CB 43.852 43.852 42.640 1.212 RESID 34 (D): H 8.387 8.387 8.371 0.016 RESID 35 (V): N 121.095 121.095 120.251 0.844 RESID 35 (V): HA 4.750 4.750 4.594 0.156 RESID 35 (V): C 173.600 173.600 174.686 -1.086 RESID 35 (V): CA 61.357 61.357 60.595 0.762 RESID 35 (V): CB 34.078 34.078 33.473 0.605 RESID 35 (V): H 8.023 8.023 7.946 0.077 RESID 36 (F): N 122.163 122.163 125.161 -2.998 RESID 36 (F): HA 5.598 5.598 4.681 0.917 RESID 36 (F): C 174.164 174.164 174.102 0.062 RESID 36 (F): CA 54.708 54.708 56.382 -1.674 RESID 36 (F): CB 43.978 43.978 41.452 2.526 RESID 36 (F): H 8.710 8.710 8.541 0.169 RESID 37 (Y): N 116.406 116.406 117.860 -1.454 RESID 37 (Y): HA 5.687 5.687 4.965 0.722 RESID 37 (Y): C 174.694 174.694 174.003 0.691 RESID 37 (Y): CA 56.864 56.864 56.344 0.520 RESID 37 (Y): CB 43.477 43.477 41.512 1.965 RESID 37 (Y): H 8.552 8.552 7.929 0.623 RESID 38 (Y): N 118.594 118.594 119.250 -0.656 RESID 38 (Y): HA 5.744 5.744 5.433 0.311 RESID 38 (Y): C 175.481 175.481 175.507 -0.026 RESID 38 (Y): CA 55.950 55.950 55.885 0.065 RESID 38 (Y): CB 42.287 42.287 42.624 -0.337 RESID 38 (Y): H 9.445 9.445 9.386 0.059 RESID 39 (S): N 118.327 118.327 117.619 0.708 RESID 39 (S): HA 2.098 2.098 4.027 -1.929 RESID 39 (S): C 174.399 174.399 174.097 0.302 RESID 39 (S): CA 55.375 55.375 55.072 0.303 RESID 39 (S): CB 62.873 62.873 62.971 -0.098 RESID 39 (S): H 8.808 8.808 8.352 0.456 RESID 41 (S): HA 4.452 4.452 4.400 0.052 RESID 41 (S): C 174.963 174.963 175.901 -0.938 RESID 41 (S): CA 57.861 57.861 58.230 -0.369 RESID 41 (S): CB 63.763 63.763 63.645 0.118 RESID 42 (G): N 111.741 111.741 110.666 1.075 RESID 42 (G): C 173.938 173.938 174.004 -0.066 RESID 42 (G): CA 45.429 45.429 45.391 0.038 RESID 42 (G): H 8.292 8.292 8.120 0.172 RESID 43 (K): N 122.381 122.381 121.460 0.921 RESID 43 (K): HA 4.091 4.091 4.228 -0.137 RESID 43 (K): C 174.049 174.049 175.780 -1.731 RESID 43 (K): CA 56.509 56.509 56.414 0.095 RESID 43 (K): CB 32.790 32.790 33.074 -0.284 RESID 43 (K): H 7.361 7.361 7.557 -0.196 RESID 44 (K): N 125.831 125.831 128.125 -2.294 RESID 44 (K): HA 4.494 4.494 4.512 -0.018 RESID 44 (K): C 175.970 175.970 175.801 0.169 RESID 44 (K): CA 55.709 55.709 55.731 -0.022 RESID 44 (K): CB 35.640 35.640 33.390 2.250 RESID 44 (K): H 8.078 8.078 8.489 -0.411 RESID 45 (F): N 124.636 124.636 122.168 2.468 RESID 45 (F): HA 4.782 4.782 4.973 -0.191 RESID 45 (F): C 176.205 176.205 173.920 2.285 RESID 45 (F): CA 57.953 57.953 56.193 1.760 RESID 45 (F): CB 42.976 42.976 41.436 1.540 RESID 45 (F): H 9.707 9.707 7.679 2.028 RESID 46 (R): N 117.959 117.959 120.474 -2.515 RESID 46 (R): HA 5.400 5.400 4.867 0.533 RESID 46 (R): C 175.059 175.059 174.733 0.326 RESID 46 (R): CA 55.322 55.322 55.763 -0.441 RESID 46 (R): CB 33.383 33.383 30.846 2.537 RESID 46 (R): H 9.430 9.430 8.694 0.736 RESID 47 (S): N 115.115 115.115 117.004 -1.889 RESID 47 (S): HA 4.069 4.069 4.420 -0.351 RESID 47 (S): C 172.762 172.762 174.355 -1.593 RESID 47 (S): CA 56.797 56.797 57.511 -0.714 RESID 47 (S): CB 66.892 66.892 65.929 0.963 RESID 47 (S): H 7.926 7.926 8.000 -0.074 RESID 48 (K): N 122.914 122.914 126.077 -3.163 RESID 48 (K): HA 4.099 4.099 4.114 -0.015 RESID 48 (K): CA 61.570 61.570 59.933 1.637 RESID 48 (K): CB 30.250 30.250 30.445 -0.195 RESID 48 (K): H 8.994 8.994 8.701 0.293 RESID 49 (P): HA 4.384 4.384 4.276 0.108 RESID 49 (P): C 179.505 179.505 179.095 0.410 RESID 49 (P): CA 66.262 66.262 65.964 0.298 RESID 49 (P): CB 31.254 31.254 31.188 0.066 RESID 50 (Q): N 116.141 116.141 116.352 -0.211 RESID 50 (Q): HA 4.159 4.159 4.167 -0.008 RESID 50 (Q): C 179.539 179.539 178.824 0.715 RESID 50 (Q): CA 59.213 59.213 58.855 0.359 RESID 50 (Q): CB 29.365 29.365 27.905 1.460 RESID 50 (Q): H 7.333 7.333 8.620 -1.287 RESID 51 (L): N 122.318 122.318 120.183 2.135 RESID 51 (L): HA 3.812 3.812 3.915 -0.103 RESID 51 (L): C 177.948 177.948 178.708 -0.760 RESID 51 (L): CA 58.144 58.144 57.879 0.265 RESID 51 (L): CB 43.451 43.451 41.679 1.772 RESID 51 (L): H 7.957 7.957 7.712 0.245 RESID 52 (A): N 120.627 120.627 121.570 -0.943 RESID 52 (A): HA 3.910 3.910 4.182 -0.272 RESID 52 (A): C 181.360 181.360 179.847 1.513 RESID 52 (A): CA 54.894 54.894 54.462 0.432 RESID 52 (A): CB 18.186 18.186 18.490 -0.304 RESID 52 (A): H 9.134 9.134 8.021 1.113 RESID 53 (R): N 118.087 118.087 119.528 -1.441 RESID 53 (R): HA 4.110 4.110 4.012 0.098 RESID 53 (R): C 178.186 178.186 177.715 0.471 RESID 53 (R): CA 59.296 59.296 58.608 0.688 RESID 53 (R): CB 30.555 30.555 30.069 0.486 RESID 53 (R): H 8.095 8.095 8.486 -0.391 RESID 54 (Y): N 119.692 119.692 117.023 2.669 RESID 54 (Y): HA 4.377 4.377 4.459 -0.082 RESID 54 (Y): C 177.809 177.809 176.331 1.478 RESID 54 (Y): CA 61.342 61.342 60.540 0.802 RESID 54 (Y): CB 40.399 40.399 39.932 0.467 RESID 54 (Y): H 7.584 7.584 7.724 -0.140 RESID 55 (L): N 117.313 117.313 116.684 0.629 RESID 55 (L): HA 4.155 4.155 4.540 -0.385 RESID 55 (L): C 178.784 178.784 177.365 1.419 RESID 55 (L): CA 55.788 55.788 53.844 1.944 RESID 55 (L): CB 42.783 42.783 43.669 -0.886 RESID 55 (L): H 8.279 8.279 8.357 -0.078 RESID 56 (G): N 108.526 108.526 107.739 0.787 RESID 56 (G): C 174.749 174.749 175.151 -0.402 RESID 56 (G): CA 46.751 46.751 47.144 -0.393 RESID 56 (G): H 7.911 7.911 8.534 -0.623 RESID 57 (G): N 109.514 109.514 108.196 1.318 RESID 57 (G): C 175.034 175.034 175.352 -0.318 RESID 57 (G): CA 45.648 45.648 45.475 0.173 RESID 57 (G): H 8.644 8.644 8.062 0.582 RESID 58 (S): N 114.666 114.666 115.879 -1.213 RESID 58 (S): HA 4.355 4.355 4.380 -0.025 RESID 58 (S): C 173.748 173.748 174.247 -0.499 RESID 58 (S): CA 60.013 60.013 59.418 0.595 RESID 58 (S): CB 64.173 64.173 63.560 0.613 RESID 58 (S): H 8.058 8.058 8.165 -0.107 RESID 59 (M): N 118.467 118.467 118.939 -0.472 RESID 59 (M): HA 4.475 4.475 4.517 -0.042 RESID 59 (M): C 172.909 172.909 173.146 -0.237 RESID 59 (M): CA 56.185 56.185 55.668 0.517 RESID 59 (M): CB 35.552 35.552 36.096 -0.545 RESID 59 (M): H 7.442 7.442 7.779 -0.337 RESID 60 (D): N 121.779 121.779 123.566 -1.787 RESID 60 (D): HA 4.694 4.694 4.657 0.037 RESID 60 (D): C 176.867 176.867 175.711 1.156 RESID 60 (D): CA 53.281 53.281 53.343 -0.062 RESID 60 (D): CB 40.980 40.980 40.810 0.170 RESID 60 (D): H 8.401 8.401 8.572 -0.171 RESID 61 (L): N 126.474 126.474 125.841 0.633 RESID 61 (L): HA 4.394 4.394 4.469 -0.075 RESID 61 (L): C 178.536 178.536 178.621 -0.085 RESID 61 (L): CA 54.039 54.039 54.464 -0.425 RESID 61 (L): CB 41.613 41.613 41.042 0.571 RESID 61 (L): H 9.015 9.015 8.599 0.416 RESID 62 (S): N 120.014 120.014 117.199 2.815 RESID 62 (S): HA 4.125 4.125 4.226 -0.101 RESID 62 (S): C 176.669 176.669 175.676 0.993 RESID 62 (S): CA 63.345 63.345 61.417 1.928 RESID 62 (S): CB 62.553 62.553 63.126 -0.572 RESID 62 (S): H 8.871 8.871 9.156 -0.285 RESID 63 (T): N 110.495 110.495 112.474 -1.979 RESID 63 (T): HA 4.510 4.510 4.445 0.065 RESID 63 (T): C 173.862 173.862 173.500 0.362 RESID 63 (T): CA 61.006 61.006 61.214 -0.207 RESID 63 (T): CB 67.976 67.976 69.128 -1.152 RESID 63 (T): H 8.363 8.363 7.810 0.553 RESID 64 (F): N 123.605 123.605 124.489 -0.884 RESID 64 (F): HA 4.616 4.616 4.577 0.039 RESID 64 (F): C 173.716 173.716 173.396 0.320 RESID 64 (F): CA 58.017 58.017 56.903 1.114 RESID 64 (F): CB 40.944 40.944 40.894 0.050 RESID 64 (F): H 7.472 7.472 8.108 -0.636 RESID 65 (D): N 129.564 129.564 127.784 1.780 RESID 65 (D): HA 4.527 4.527 4.456 0.071 RESID 65 (D): C 173.973 173.973 175.236 -1.263 RESID 65 (D): CA 52.813 52.813 52.378 0.435 RESID 65 (D): CB 41.948 41.948 41.469 0.479 RESID 65 (D): H 8.574 8.574 8.435 0.139 RESID 66 (F): N 128.221 128.221 128.803 -0.582 RESID 66 (F): HA 3.657 3.657 4.101 -0.444 RESID 66 (F): C 177.535 177.535 176.658 0.877 RESID 66 (F): CA 61.746 61.746 60.913 0.833 RESID 66 (F): CB 41.242 41.242 39.806 1.436 RESID 66 (F): H 8.886 8.886 8.289 0.597 RESID 67 (R): N 116.246 116.246 118.302 -2.056 RESID 67 (R): HA 4.761 4.761 3.935 0.826 RESID 67 (R): C 178.024 178.024 177.773 0.251 RESID 67 (R): CA 59.661 59.661 59.090 0.571 RESID 67 (R): CB 29.729 29.729 29.966 -0.237 RESID 67 (R): H 8.804 8.804 8.200 0.604 RESID 68 (T): N 105.409 105.409 108.791 -3.382 RESID 68 (T): HA 4.199 4.199 4.385 -0.186 RESID 68 (T): C 176.417 176.417 175.488 0.929 RESID 68 (T): CA 62.233 62.233 62.234 -0.001 RESID 68 (T): CB 71.221 71.221 69.824 1.397 RESID 68 (T): H 7.407 7.407 8.132 -0.725 RESID 69 (G): N 113.199 113.199 111.488 1.711 RESID 69 (G): CA 47.214 47.214 45.717 1.497 RESID 69 (G): H 8.344 8.344 7.848 0.496 RESID 70 (K): N 116.533 116.533 118.766 -2.233 RESID 70 (K): HA 4.398 4.398 4.731 -0.333 RESID 70 (K): C 175.022 175.022 175.125 -0.103 RESID 70 (K): CA 54.613 54.613 54.245 0.368 RESID 70 (K): CB 35.075 35.075 36.210 -1.135 RESID 70 (K): H 6.887 6.887 7.427 -0.540 RESID 71 (M): N 119.590 119.590 123.984 -4.394 RESID 71 (M): HA 4.770 4.770 4.684 0.086 RESID 71 (M): C 175.810 175.810 175.034 0.776 RESID 71 (M): CA 54.296 54.296 56.205 -1.909 RESID 71 (M): CB 32.118 32.118 33.046 -0.928 RESID 71 (M): H 8.423 8.423 8.816 -0.393 N HA C CA CB H RESID 3 (M): -0.333 0.136 0.484 1.447 2.999 0.426 RESID 4 (E): 4.512 0.406 1.303 -1.270 1.107 -0.429 RESID 5 (R): 5.694 -0.195 1.541 0.574 -2.041 0.871 RESID 6 (K): -0.754 -0.090 0.169 1.526 1.477 0.457 RESID 7 (R): -5.066 0.041 0.617 -0.091 2.018 -0.410 RESID 8 (W): -3.500 -0.031 0.546 0.975 1.395 0.175 RESID 9 (E): 1.907 -0.057 -0.069 0.986 -0.847 0.148 RESID 10 (C): -3.337 0.218 -0.617 -0.583 0.658 -0.149 RESID 11 (P): ----- 0.376 -1.195 -0.060 0.256 ----- RESID 12 (A): 0.704 0.110 -0.701 -0.150 1.089 -0.610 RESID 13 (L): -2.479 -0.138 -1.548 0.103 -0.301 0.050 RESID 14 (P): ----- 0.053 -1.474 0.053 -0.752 ----- RESID 15 (Q): -0.306 0.292 0.132 0.412 0.232 -0.178 RESID 16 (G): -0.394 ----- 0.806 0.515 ----- -0.231 RESID 17 (W): -1.820 -0.446 1.768 2.047 -0.087 -0.061 RESID 18 (E): -0.146 -0.104 -0.884 -0.360 0.834 -0.195 RESID 19 (R): 2.313 -0.053 -0.707 0.558 0.617 0.037 RESID 20 (E): 7.781 0.198 -0.902 -0.501 2.183 0.930 RESID 21 (E): -2.150 0.713 1.091 -0.929 0.150 0.531 RESID 22 (V): 0.359 0.093 -3.582 0.279 0.040 0.470 RESID 23 (P): ----- 0.191 0.973 -0.012 -0.143 ----- RESID 24 (R): 0.979 0.014 2.267 0.953 -1.383 0.031 RESID 25 (R): 2.596 -0.293 1.049 1.772 -0.252 0.426 RESID 26 (S): -3.654 0.121 -0.780 -0.100 0.211 -0.287 RESID 27 (G): -1.894 ----- -0.845 -0.657 ----- -0.072 RESID 28 (L): 3.738 -0.052 0.619 -0.038 0.348 0.639 RESID 29 (S): -0.537 0.711 -0.083 -0.456 0.653 0.427 RESID 30 (A): 1.946 -0.155 0.555 0.182 -0.365 0.630 RESID 31 (G): -0.832 ----- -0.317 0.217 ----- 0.018 RESID 32 (H): -2.684 0.314 0.597 -0.062 -0.203 0.372 RESID 33 (R): -2.403 -0.166 0.341 1.151 -2.002 0.399 RESID 34 (D): -1.079 0.023 -0.479 1.723 1.212 0.016 RESID 35 (V): 0.844 0.156 -1.086 0.762 0.605 0.077 RESID 36 (F): -2.998 0.917 0.062 -1.674 2.526 0.169 RESID 37 (Y): -1.454 0.722 0.691 0.520 1.965 0.623 RESID 38 (Y): -0.656 0.311 -0.026 0.065 -0.337 0.059 RESID 39 (S): 0.708 -1.929 0.302 0.303 -0.098 0.456 RESID 41 (S): ----- 0.052 -0.938 -0.369 0.118 ----- RESID 42 (G): 1.075 ----- -0.066 0.038 ----- 0.172 RESID 43 (K): 0.921 -0.137 -1.731 0.095 -0.284 -0.196 RESID 44 (K): -2.294 -0.018 0.169 -0.022 2.250 -0.411 RESID 45 (F): 2.468 -0.191 2.285 1.760 1.540 2.028 RESID 46 (R): -2.515 0.533 0.326 -0.441 2.537 0.736 RESID 47 (S): -1.889 -0.351 -1.593 -0.714 0.963 -0.074 RESID 48 (K): -3.163 -0.015 ----- 1.637 -0.195 0.293 RESID 49 (P): ----- 0.108 0.410 0.298 0.066 ----- RESID 50 (Q): -0.211 -0.008 0.715 0.359 1.460 -1.287 RESID 51 (L): 2.135 -0.103 -0.760 0.265 1.772 0.245 RESID 52 (A): -0.943 -0.272 1.513 0.432 -0.304 1.113 RESID 53 (R): -1.441 0.098 0.471 0.688 0.486 -0.391 RESID 54 (Y): 2.669 -0.082 1.478 0.802 0.467 -0.140 RESID 55 (L): 0.629 -0.385 1.419 1.944 -0.886 -0.078 RESID 56 (G): 0.787 ----- -0.402 -0.393 ----- -0.623 RESID 57 (G): 1.318 ----- -0.318 0.173 ----- 0.582 RESID 58 (S): -1.213 -0.025 -0.499 0.595 0.613 -0.107 RESID 59 (M): -0.472 -0.042 -0.237 0.517 -0.545 -0.337 RESID 60 (D): -1.787 0.037 1.156 -0.062 0.170 -0.171 RESID 61 (L): 0.633 -0.075 -0.085 -0.425 0.571 0.416 RESID 62 (S): 2.815 -0.101 0.993 1.928 -0.572 -0.285 RESID 63 (T): -1.979 0.065 0.362 -0.207 -1.152 0.553 RESID 64 (F): -0.884 0.039 0.320 1.114 0.050 -0.636 RESID 65 (D): 1.780 0.071 -1.263 0.435 0.479 0.139 RESID 66 (F): -0.582 -0.444 0.877 0.833 1.436 0.597 RESID 67 (R): -2.056 0.826 0.251 0.571 -0.237 0.604 RESID 68 (T): -3.382 -0.186 0.929 -0.001 1.397 -0.725 RESID 69 (G): 1.711 ----- ----- 1.497 ----- 0.496 RESID 70 (K): -2.233 -0.333 -0.103 0.368 -1.135 -0.540 RESID 71 (M): -4.394 0.086 0.776 -1.909 -0.928 -0.393 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 63 Average Difference: 0.268 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 75 Average Difference: -0.051 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 67 Average Difference: -0.085 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 69 Average Difference: -0.318 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 62 Average Difference: -0.396 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 63 Average Difference: -0.117 +/- 0.519 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.582 -0.082 RESID 2 (S): C 174.803 174.803 173.492 1.311 RESID 2 (S): CA 58.624 58.624 57.715 0.909 RESID 2 (S): CB 63.986 63.986 65.027 -1.041 RESID 3 (M): N 122.348 122.348 122.663 -0.315 RESID 3 (M): HA 4.546 4.546 4.771 -0.225 RESID 3 (M): C 175.969 175.969 175.703 0.266 RESID 3 (M): CA 55.560 55.560 55.207 0.353 RESID 3 (M): CB 32.667 32.667 33.062 -0.395 RESID 3 (M): H 8.636 8.636 8.309 0.327 RESID 4 (E): N 121.792 121.792 123.945 -2.153 RESID 4 (E): HA 4.303 4.303 4.491 -0.188 RESID 4 (E): C 175.884 175.884 176.144 -0.260 RESID 4 (E): CA 56.531 56.531 55.854 0.677 RESID 4 (E): CB 30.594 30.594 31.032 -0.438 RESID 4 (E): H 8.337 8.337 8.586 -0.249 RESID 5 (R): N 122.592 122.592 122.156 0.436 RESID 5 (R): HA 4.529 4.529 4.210 0.319 RESID 5 (R): C 175.556 175.556 175.920 -0.364 RESID 5 (R): CA 56.007 56.007 55.649 0.358 RESID 5 (R): CB 31.177 31.177 31.073 0.104 RESID 5 (R): H 8.319 8.319 8.422 -0.103 RESID 6 (K): N 123.750 123.750 120.504 3.246 RESID 6 (K): HA 4.405 4.405 4.474 -0.069 RESID 6 (K): C 174.335 174.335 174.816 -0.481 RESID 6 (K): CA 55.587 55.587 54.367 1.220 RESID 6 (K): CB 34.698 34.698 32.853 1.845 RESID 6 (K): H 8.372 8.372 7.851 0.521 RESID 7 (R): N 121.789 121.789 125.525 -3.736 RESID 7 (R): HA 5.025 5.025 4.582 0.443 RESID 7 (R): C 174.998 174.998 175.407 -0.409 RESID 7 (R): CA 54.877 54.877 55.519 -0.642 RESID 7 (R): CB 33.085 33.085 30.750 2.335 RESID 7 (R): H 7.894 7.894 8.377 -0.483 RESID 8 (W): N 122.774 122.774 125.488 -2.714 RESID 8 (W): HA 4.971 4.971 4.920 0.051 RESID 8 (W): C 175.679 175.679 175.797 -0.118 RESID 8 (W): CA 56.342 56.342 54.663 1.679 RESID 8 (W): CB 33.044 33.044 30.577 2.467 RESID 8 (W): H 9.002 9.002 8.528 0.474 RESID 9 (E): N 121.587 121.587 119.016 2.571 RESID 9 (E): HA 4.474 4.474 4.719 -0.245 RESID 9 (E): C 176.133 176.133 176.135 -0.002 RESID 9 (E): CA 57.487 57.487 56.809 0.679 RESID 9 (E): CB 30.254 30.254 30.361 -0.107 RESID 9 (E): H 8.879 8.879 8.594 0.285 RESID 10 (C): N 122.770 122.770 123.988 -1.218 RESID 10 (C): HA 5.225 5.225 5.054 0.171 RESID 10 (C): C 173.480 173.480 174.584 -1.104 RESID 10 (C): CA 56.051 56.051 55.070 0.981 RESID 10 (C): CB 28.275 28.275 29.228 -0.953 RESID 10 (C): H 8.351 8.351 8.555 -0.204 RESID 11 (P): HA 4.644 4.644 4.495 0.149 RESID 11 (P): C 176.160 176.160 176.379 -0.219 RESID 11 (P): CA 64.764 64.764 63.984 0.780 RESID 11 (P): CB 32.205 32.205 31.982 0.223 RESID 12 (A): N 118.459 118.459 120.272 -1.813 RESID 12 (A): HA 4.264 4.264 4.290 -0.026 RESID 12 (A): C 176.998 176.998 177.496 -0.498 RESID 12 (A): CA 53.174 53.174 52.344 0.830 RESID 12 (A): CB 20.196 20.196 19.158 1.038 RESID 12 (A): H 7.635 7.635 8.247 -0.612 RESID 13 (L): N 117.171 117.171 119.756 -2.585 RESID 13 (L): HA 4.315 4.315 4.463 -0.148 RESID 13 (L): C 173.277 173.277 174.501 -1.224 RESID 13 (L): CA 52.157 52.157 51.756 0.401 RESID 13 (L): CB 40.980 40.980 41.383 -0.403 RESID 13 (L): H 7.449 7.449 7.314 0.135 RESID 14 (P): HA 4.434 4.434 4.377 0.057 RESID 14 (P): C 174.999 174.999 176.356 -1.357 RESID 14 (P): CA 62.698 62.698 62.821 -0.123 RESID 14 (P): CB 31.811 31.811 32.192 -0.381 RESID 15 (Q): N 120.091 120.091 121.516 -1.425 RESID 15 (Q): HA 4.149 4.149 4.041 0.108 RESID 15 (Q): C 177.099 177.099 176.924 0.175 RESID 15 (Q): CA 58.333 58.333 57.968 0.365 RESID 15 (Q): CB 28.856 28.856 28.487 0.369 RESID 15 (Q): H 8.368 8.368 8.599 -0.231 RESID 16 (G): N 113.023 113.023 110.994 2.029 RESID 16 (G): C 174.735 174.735 174.429 0.306 RESID 16 (G): CA 45.293 45.293 44.604 0.689 RESID 16 (G): H 8.828 8.828 8.908 -0.080 RESID 17 (W): N 121.152 121.152 122.576 -1.424 RESID 17 (W): HA 4.817 4.817 5.286 -0.469 RESID 17 (W): C 177.275 177.275 175.843 1.432 RESID 17 (W): CA 59.153 59.153 56.863 2.290 RESID 17 (W): CB 30.290 30.290 30.196 0.094 RESID 17 (W): H 8.006 8.006 8.224 -0.218 RESID 18 (E): N 120.147 120.147 120.212 -0.065 RESID 18 (E): HA 5.255 5.255 4.954 0.301 RESID 18 (E): C 174.373 174.373 174.609 -0.236 RESID 18 (E): CA 55.091 55.091 55.009 0.082 RESID 18 (E): CB 35.375 35.375 34.534 0.841 RESID 18 (E): H 8.934 8.934 8.546 0.388 RESID 19 (R): N 122.215 122.215 121.914 0.301 RESID 19 (R): HA 5.006 5.006 4.575 0.431 RESID 19 (R): C 174.040 174.040 174.121 -0.081 RESID 19 (R): CA 54.366 54.366 54.145 0.221 RESID 19 (R): CB 34.890 34.890 33.996 0.894 RESID 19 (R): H 9.300 9.300 9.109 0.191 RESID 20 (E): N 127.885 127.885 120.392 7.493 RESID 20 (E): HA 5.285 5.285 4.854 0.431 RESID 20 (E): C 173.582 173.582 173.786 -0.204 RESID 20 (E): CA 54.454 54.454 54.642 -0.188 RESID 20 (E): CB 36.572 36.572 33.994 2.578 RESID 20 (E): H 9.460 9.460 8.035 1.425 RESID 21 (E): N 123.590 123.590 122.196 1.394 RESID 21 (E): HA 5.318 5.318 4.955 0.363 RESID 21 (E): C 176.091 176.091 175.013 1.078 RESID 21 (E): CA 54.458 54.458 54.509 -0.051 RESID 21 (E): CB 32.852 32.852 33.130 -0.278 RESID 21 (E): H 8.580 8.580 7.788 0.792 RESID 22 (V): N 123.718 123.718 125.666 -1.948 RESID 22 (V): HA 4.768 4.768 4.464 0.304 RESID 22 (V): C 169.573 169.573 173.510 -3.937 RESID 22 (V): CA 58.989 58.989 58.297 0.692 RESID 22 (V): CB 35.259 35.259 35.241 0.018 RESID 22 (V): H 9.177 9.177 9.214 -0.037 RESID 23 (P): HA 4.755 4.755 4.880 -0.125 RESID 23 (P): C 176.679 176.679 176.366 0.313 RESID 23 (P): CA 62.464 62.464 62.039 0.425 RESID 23 (P): CB 32.098 32.098 31.551 0.547 RESID 24 (R): N 123.629 123.629 124.451 -0.822 RESID 24 (R): HA 4.488 4.488 4.374 0.114 RESID 24 (R): C 177.926 177.926 175.809 2.117 RESID 24 (R): CA 56.430 56.430 55.271 1.159 RESID 24 (R): CB 30.988 30.988 32.436 -1.448 RESID 24 (R): H 8.726 8.726 9.004 -0.278 RESID 25 (R): N 124.327 124.327 119.669 4.658 RESID 25 (R): HA 4.343 4.343 4.613 -0.270 RESID 25 (R): C 176.213 176.213 174.470 1.743 RESID 25 (R): CA 57.470 57.470 55.707 1.763 RESID 25 (R): CB 31.208 31.208 31.958 -0.750 RESID 25 (R): H 9.070 9.070 8.589 0.481 RESID 26 (S): N 114.348 114.348 117.228 -2.880 RESID 26 (S): HA 4.652 4.652 4.446 0.206 RESID 26 (S): C 173.704 173.704 173.796 -0.092 RESID 26 (S): CA 57.727 57.727 58.669 -0.942 RESID 26 (S): CB 65.099 65.099 63.213 1.886 RESID 26 (S): H 8.071 8.071 8.548 -0.477 RESID 27 (G): N 108.224 108.224 109.696 -1.472 RESID 27 (G): C 175.321 175.321 175.317 0.004 RESID 27 (G): CA 45.163 45.163 45.762 -0.599 RESID 27 (G): H 8.433 8.433 8.079 0.354 RESID 28 (L): N 122.251 122.251 123.554 -1.303 RESID 28 (L): HA 4.249 4.249 4.191 0.058 RESID 28 (L): C 178.691 178.691 177.428 1.263 RESID 28 (L): CA 56.793 56.793 56.797 -0.004 RESID 28 (L): CB 42.183 42.183 42.346 -0.163 RESID 28 (L): H 8.752 8.752 8.470 0.282 RESID 29 (S): N 113.375 113.375 111.057 2.318 RESID 29 (S): HA 4.440 4.440 4.267 0.173 RESID 29 (S): C 173.707 173.707 173.623 0.084 RESID 29 (S): CA 57.782 57.782 56.692 1.090 RESID 29 (S): CB 63.353 63.353 62.396 0.957 RESID 29 (S): H 8.397 8.397 8.063 0.334 RESID 30 (A): N 124.539 124.539 123.341 1.198 RESID 30 (A): HA 3.912 3.912 4.130 -0.218 RESID 30 (A): C 178.198 178.198 177.649 0.549 RESID 30 (A): CA 53.576 53.576 52.708 0.868 RESID 30 (A): CB 18.422 18.422 18.265 0.157 RESID 30 (A): H 7.623 7.623 7.444 0.179 RESID 31 (G): N 109.642 109.642 113.704 -4.062 RESID 31 (G): C 174.534 174.534 174.181 0.353 RESID 31 (G): CA 45.242 45.242 44.858 0.384 RESID 31 (G): H 8.713 8.713 8.387 0.326 RESID 32 (H): N 119.677 119.677 120.256 -0.579 RESID 32 (H): HA 4.564 4.564 4.471 0.093 RESID 32 (H): C 174.544 174.544 174.655 -0.111 RESID 32 (H): CA 56.416 56.416 56.311 0.105 RESID 32 (H): CB 29.586 29.586 30.755 -1.169 RESID 32 (H): H 8.304 8.304 7.929 0.375 RESID 33 (R): N 124.677 124.677 122.679 1.998 RESID 33 (R): HA 4.605 4.605 4.549 0.056 RESID 33 (R): C 174.869 174.869 175.081 -0.212 RESID 33 (R): CA 55.762 55.762 54.934 0.828 RESID 33 (R): CB 31.200 31.200 30.775 0.425 RESID 33 (R): H 8.731 8.731 8.636 0.095 RESID 34 (D): N 124.378 124.378 125.853 -1.475 RESID 34 (D): HA 4.876 4.876 4.885 -0.009 RESID 34 (D): C 174.057 174.057 175.026 -0.969 RESID 34 (D): CA 54.045 54.045 53.346 0.699 RESID 34 (D): CB 43.852 43.852 43.217 0.635 RESID 34 (D): H 8.387 8.387 9.041 -0.654 RESID 35 (V): N 121.095 121.095 120.634 0.461 RESID 35 (V): HA 4.750 4.750 4.503 0.247 RESID 35 (V): C 173.600 173.600 174.452 -0.852 RESID 35 (V): CA 61.357 61.357 61.323 0.034 RESID 35 (V): CB 34.078 34.078 33.169 0.909 RESID 35 (V): H 8.023 8.023 8.311 -0.288 RESID 36 (F): N 122.163 122.163 124.229 -2.066 RESID 36 (F): HA 5.598 5.598 4.674 0.924 RESID 36 (F): C 174.164 174.164 173.641 0.523 RESID 36 (F): CA 54.708 54.708 56.231 -1.524 RESID 36 (F): CB 43.978 43.978 42.778 1.200 RESID 36 (F): H 8.710 8.710 8.412 0.298 RESID 37 (Y): N 116.406 116.406 117.836 -1.430 RESID 37 (Y): HA 5.687 5.687 4.761 0.926 RESID 37 (Y): C 174.694 174.694 174.015 0.679 RESID 37 (Y): CA 56.864 56.864 55.876 0.988 RESID 37 (Y): CB 43.477 43.477 41.761 1.716 RESID 37 (Y): H 8.552 8.552 8.043 0.509 RESID 38 (Y): N 118.594 118.594 119.134 -0.540 RESID 38 (Y): HA 5.744 5.744 5.481 0.263 RESID 38 (Y): C 175.481 175.481 175.666 -0.185 RESID 38 (Y): CA 55.950 55.950 55.747 0.203 RESID 38 (Y): CB 42.287 42.287 41.765 0.522 RESID 38 (Y): H 9.445 9.445 8.831 0.614 RESID 39 (S): N 118.327 118.327 117.993 0.334 RESID 39 (S): HA 2.098 2.098 3.961 -1.863 RESID 39 (S): C 174.399 174.399 174.252 0.147 RESID 39 (S): CA 55.375 55.375 55.177 0.198 RESID 39 (S): CB 62.873 62.873 63.056 -0.183 RESID 39 (S): H 8.808 8.808 8.355 0.453 RESID 41 (S): HA 4.452 4.452 4.438 0.014 RESID 41 (S): C 174.963 174.963 175.243 -0.280 RESID 41 (S): CA 57.861 57.861 57.742 0.118 RESID 41 (S): CB 63.763 63.763 63.640 0.123 RESID 42 (G): N 111.741 111.741 109.894 1.847 RESID 42 (G): C 173.938 173.938 173.880 0.058 RESID 42 (G): CA 45.429 45.429 45.235 0.194 RESID 42 (G): H 8.292 8.292 7.988 0.304 RESID 43 (K): N 122.381 122.381 121.767 0.614 RESID 43 (K): HA 4.091 4.091 4.340 -0.249 RESID 43 (K): C 174.049 174.049 175.926 -1.877 RESID 43 (K): CA 56.509 56.509 56.195 0.314 RESID 43 (K): CB 32.790 32.790 33.179 -0.389 RESID 43 (K): H 7.361 7.361 7.595 -0.234 RESID 44 (K): N 125.831 125.831 126.166 -0.335 RESID 44 (K): HA 4.494 4.494 5.120 -0.626 RESID 44 (K): C 175.970 175.970 176.029 -0.059 RESID 44 (K): CA 55.709 55.709 55.752 -0.043 RESID 44 (K): CB 35.640 35.640 33.218 2.422 RESID 44 (K): H 8.078 8.078 8.471 -0.393 RESID 45 (F): N 124.636 124.636 119.595 5.041 RESID 45 (F): HA 4.782 4.782 5.039 -0.257 RESID 45 (F): C 176.205 176.205 172.855 3.350 RESID 45 (F): CA 57.953 57.953 56.270 1.683 RESID 45 (F): CB 42.976 42.976 41.602 1.374 RESID 45 (F): H 9.707 9.707 7.963 1.744 RESID 46 (R): N 117.959 117.959 121.266 -3.307 RESID 46 (R): HA 5.400 5.400 4.812 0.588 RESID 46 (R): C 175.059 175.059 174.828 0.231 RESID 46 (R): CA 55.322 55.322 54.669 0.653 RESID 46 (R): CB 33.383 33.383 29.965 3.418 RESID 46 (R): H 9.430 9.430 8.747 0.683 RESID 47 (S): N 115.115 115.115 118.035 -2.920 RESID 47 (S): HA 4.069 4.069 4.452 -0.383 RESID 47 (S): C 172.762 172.762 173.975 -1.213 RESID 47 (S): CA 56.797 56.797 57.493 -0.696 RESID 47 (S): CB 66.892 66.892 65.922 0.969 RESID 47 (S): H 7.926 7.926 8.071 -0.145 RESID 48 (K): N 122.914 122.914 124.839 -1.925 RESID 48 (K): HA 4.099 4.099 3.841 0.258 RESID 48 (K): CA 61.570 61.570 59.909 1.661 RESID 48 (K): CB 30.250 30.250 30.506 -0.256 RESID 48 (K): H 8.994 8.994 8.201 0.793 RESID 49 (P): HA 4.384 4.384 4.156 0.228 RESID 49 (P): C 179.505 179.505 178.581 0.924 RESID 49 (P): CA 66.262 66.262 66.018 0.244 RESID 49 (P): CB 31.254 31.254 31.261 -0.007 RESID 50 (Q): N 116.141 116.141 117.265 -1.124 RESID 50 (Q): HA 4.159 4.159 4.053 0.106 RESID 50 (Q): C 179.539 179.539 178.293 1.246 RESID 50 (Q): CA 59.213 59.213 59.060 0.153 RESID 50 (Q): CB 29.365 29.365 28.302 1.063 RESID 50 (Q): H 7.333 7.333 7.667 -0.334 RESID 51 (L): N 122.318 122.318 120.210 2.108 RESID 51 (L): HA 3.812 3.812 4.019 -0.207 RESID 51 (L): C 177.948 177.948 178.694 -0.746 RESID 51 (L): CA 58.144 58.144 57.818 0.326 RESID 51 (L): CB 43.451 43.451 41.316 2.135 RESID 51 (L): H 7.957 7.957 7.602 0.355 RESID 52 (A): N 120.627 120.627 122.600 -1.973 RESID 52 (A): HA 3.910 3.910 4.005 -0.095 RESID 52 (A): C 181.360 181.360 179.770 1.590 RESID 52 (A): CA 54.894 54.894 54.987 -0.093 RESID 52 (A): CB 18.186 18.186 18.437 -0.251 RESID 52 (A): H 9.134 9.134 7.781 1.353 RESID 53 (R): N 118.087 118.087 118.811 -0.724 RESID 53 (R): HA 4.110 4.110 3.969 0.141 RESID 53 (R): C 178.186 178.186 178.963 -0.777 RESID 53 (R): CA 59.296 59.296 59.294 0.002 RESID 53 (R): CB 30.555 30.555 30.332 0.223 RESID 53 (R): H 8.095 8.095 8.149 -0.054 RESID 54 (Y): N 119.692 119.692 119.811 -0.119 RESID 54 (Y): HA 4.377 4.377 4.209 0.168 RESID 54 (Y): C 177.809 177.809 177.716 0.093 RESID 54 (Y): CA 61.342 61.342 60.858 0.483 RESID 54 (Y): CB 40.399 40.399 38.755 1.644 RESID 54 (Y): H 7.584 7.584 7.875 -0.291 RESID 55 (L): N 117.313 117.313 117.196 0.117 RESID 55 (L): HA 4.155 4.155 3.819 0.336 RESID 55 (L): C 178.784 178.784 177.494 1.290 RESID 55 (L): CA 55.788 55.788 56.300 -0.512 RESID 55 (L): CB 42.783 42.783 42.270 0.513 RESID 55 (L): H 8.279 8.279 8.168 0.111 RESID 56 (G): N 108.526 108.526 104.158 4.368 RESID 56 (G): C 174.749 174.749 174.860 -0.111 RESID 56 (G): CA 46.751 46.751 44.779 1.972 RESID 56 (G): H 7.911 7.911 8.073 -0.162 RESID 57 (G): N 109.514 109.514 108.130 1.384 RESID 57 (G): C 175.034 175.034 174.949 0.085 RESID 57 (G): CA 45.648 45.648 45.200 0.448 RESID 57 (G): H 8.644 8.644 8.713 -0.069 RESID 58 (S): N 114.666 114.666 116.773 -2.107 RESID 58 (S): HA 4.355 4.355 4.398 -0.043 RESID 58 (S): C 173.748 173.748 174.064 -0.316 RESID 58 (S): CA 60.013 60.013 59.769 0.244 RESID 58 (S): CB 64.173 64.173 63.832 0.341 RESID 58 (S): H 8.058 8.058 8.192 -0.134 RESID 59 (M): N 118.467 118.467 120.443 -1.976 RESID 59 (M): HA 4.475 4.475 4.505 -0.030 RESID 59 (M): C 172.909 172.909 173.994 -1.085 RESID 59 (M): CA 56.185 56.185 55.165 1.020 RESID 59 (M): CB 35.552 35.552 35.757 -0.205 RESID 59 (M): H 7.442 7.442 7.574 -0.132 RESID 60 (D): N 121.779 121.779 124.374 -2.595 RESID 60 (D): HA 4.694 4.694 4.850 -0.156 RESID 60 (D): C 176.867 176.867 176.134 0.733 RESID 60 (D): CA 53.281 53.281 53.941 -0.660 RESID 60 (D): CB 40.980 40.980 41.087 -0.107 RESID 60 (D): H 8.401 8.401 8.572 -0.171 RESID 61 (L): N 126.474 126.474 125.449 1.025 RESID 61 (L): HA 4.394 4.394 4.520 -0.126 RESID 61 (L): C 178.536 178.536 177.769 0.767 RESID 61 (L): CA 54.039 54.039 54.959 -0.920 RESID 61 (L): CB 41.613 41.613 42.421 -0.808 RESID 61 (L): H 9.015 9.015 8.628 0.387 RESID 62 (S): N 120.014 120.014 115.567 4.447 RESID 62 (S): HA 4.125 4.125 4.281 -0.156 RESID 62 (S): C 176.669 176.669 175.321 1.348 RESID 62 (S): CA 63.345 63.345 61.158 2.187 RESID 62 (S): CB 62.553 62.553 63.112 -0.559 RESID 62 (S): H 8.871 8.871 8.159 0.712 RESID 63 (T): N 110.495 110.495 112.295 -1.800 RESID 63 (T): HA 4.510 4.510 4.451 0.059 RESID 63 (T): C 173.862 173.862 172.825 1.037 RESID 63 (T): CA 61.006 61.006 61.653 -0.647 RESID 63 (T): CB 67.976 67.976 68.686 -0.710 RESID 63 (T): H 8.363 8.363 7.978 0.385 RESID 64 (F): N 123.605 123.605 124.126 -0.521 RESID 64 (F): HA 4.616 4.616 4.989 -0.373 RESID 64 (F): C 173.716 173.716 173.293 0.423 RESID 64 (F): CA 58.017 58.017 56.249 1.768 RESID 64 (F): CB 40.944 40.944 42.346 -1.402 RESID 64 (F): H 7.472 7.472 8.162 -0.690 RESID 65 (D): N 129.564 129.564 128.703 0.861 RESID 65 (D): HA 4.527 4.527 4.513 0.014 RESID 65 (D): C 173.973 173.973 175.351 -1.378 RESID 65 (D): CA 52.813 52.813 53.771 -0.958 RESID 65 (D): CB 41.948 41.948 40.634 1.314 RESID 65 (D): H 8.574 8.574 8.739 -0.165 RESID 66 (F): N 128.221 128.221 126.536 1.685 RESID 66 (F): HA 3.657 3.657 4.334 -0.677 RESID 66 (F): C 177.535 177.535 176.828 0.707 RESID 66 (F): CA 61.746 61.746 61.681 0.065 RESID 66 (F): CB 41.242 41.242 39.974 1.268 RESID 66 (F): H 8.886 8.886 7.897 0.989 RESID 67 (R): N 116.246 116.246 116.376 -0.130 RESID 67 (R): HA 4.761 4.761 4.000 0.761 RESID 67 (R): C 178.024 178.024 177.913 0.111 RESID 67 (R): CA 59.661 59.661 59.352 0.309 RESID 67 (R): CB 29.729 29.729 29.712 0.017 RESID 67 (R): H 8.804 8.804 8.774 0.030 RESID 68 (T): N 105.409 105.409 105.966 -0.557 RESID 68 (T): HA 4.199 4.199 4.306 -0.107 RESID 68 (T): C 176.417 176.417 175.267 1.150 RESID 68 (T): CA 62.233 62.233 61.882 0.351 RESID 68 (T): CB 71.221 71.221 69.141 2.080 RESID 68 (T): H 7.407 7.407 7.769 -0.362 RESID 69 (G): N 113.199 113.199 110.610 2.589 RESID 69 (G): CA 47.214 47.214 45.784 1.430 RESID 69 (G): H 8.344 8.344 7.983 0.361 RESID 70 (K): N 116.533 116.533 118.764 -2.231 RESID 70 (K): HA 4.398 4.398 4.783 -0.385 RESID 70 (K): C 175.022 175.022 174.964 0.058 RESID 70 (K): CA 54.613 54.613 53.567 1.046 RESID 70 (K): CB 35.075 35.075 34.797 0.278 RESID 70 (K): H 6.887 6.887 7.230 -0.343 RESID 71 (M): N 119.590 119.590 123.336 -3.746 RESID 71 (M): HA 4.770 4.770 4.741 0.029 RESID 71 (M): C 175.810 175.810 175.023 0.787 RESID 71 (M): CA 54.296 54.296 54.403 -0.106 RESID 71 (M): CB 32.118 32.118 33.552 -1.434 RESID 71 (M): H 8.423 8.423 8.631 -0.208 N HA C CA CB H RESID 3 (M): -0.315 -0.225 0.266 0.353 -0.395 0.327 RESID 4 (E): -2.153 -0.188 -0.260 0.677 -0.438 -0.249 RESID 5 (R): 0.436 0.319 -0.364 0.358 0.104 -0.103 RESID 6 (K): 3.246 -0.069 -0.481 1.220 1.845 0.521 RESID 7 (R): -3.736 0.443 -0.409 -0.642 2.335 -0.483 RESID 8 (W): -2.714 0.051 -0.118 1.679 2.467 0.474 RESID 9 (E): 2.571 -0.245 -0.002 0.679 -0.107 0.285 RESID 10 (C): -1.218 0.171 -1.104 0.981 -0.953 -0.204 RESID 11 (P): ----- 0.149 -0.219 0.780 0.223 ----- RESID 12 (A): -1.813 -0.026 -0.498 0.830 1.038 -0.612 RESID 13 (L): -2.585 -0.148 -1.224 0.401 -0.403 0.135 RESID 14 (P): ----- 0.057 -1.357 -0.123 -0.381 ----- RESID 15 (Q): -1.425 0.108 0.175 0.365 0.369 -0.231 RESID 16 (G): 2.029 ----- 0.306 0.689 ----- -0.080 RESID 17 (W): -1.424 -0.469 1.432 2.290 0.094 -0.218 RESID 18 (E): -0.065 0.301 -0.236 0.082 0.841 0.388 RESID 19 (R): 0.301 0.431 -0.081 0.221 0.894 0.191 RESID 20 (E): 7.493 0.431 -0.204 -0.188 2.578 1.425 RESID 21 (E): 1.394 0.363 1.078 -0.051 -0.278 0.792 RESID 22 (V): -1.948 0.304 -3.937 0.692 0.018 -0.037 RESID 23 (P): ----- -0.125 0.313 0.425 0.547 ----- RESID 24 (R): -0.822 0.114 2.117 1.159 -1.448 -0.278 RESID 25 (R): 4.658 -0.270 1.743 1.763 -0.750 0.481 RESID 26 (S): -2.880 0.206 -0.092 -0.942 1.886 -0.477 RESID 27 (G): -1.472 ----- 0.004 -0.599 ----- 0.354 RESID 28 (L): -1.303 0.058 1.263 -0.004 -0.163 0.282 RESID 29 (S): 2.318 0.173 0.084 1.090 0.957 0.334 RESID 30 (A): 1.198 -0.218 0.549 0.868 0.157 0.179 RESID 31 (G): -4.062 ----- 0.353 0.384 ----- 0.326 RESID 32 (H): -0.579 0.093 -0.111 0.105 -1.169 0.375 RESID 33 (R): 1.998 0.056 -0.212 0.828 0.425 0.095 RESID 34 (D): -1.475 -0.009 -0.969 0.699 0.635 -0.654 RESID 35 (V): 0.461 0.247 -0.852 0.034 0.909 -0.288 RESID 36 (F): -2.066 0.924 0.523 -1.524 1.200 0.298 RESID 37 (Y): -1.430 0.926 0.679 0.988 1.716 0.509 RESID 38 (Y): -0.540 0.263 -0.185 0.203 0.522 0.614 RESID 39 (S): 0.334 -1.863 0.147 0.198 -0.183 0.453 RESID 41 (S): ----- 0.014 -0.280 0.118 0.123 ----- RESID 42 (G): 1.847 ----- 0.058 0.194 ----- 0.304 RESID 43 (K): 0.614 -0.249 -1.877 0.314 -0.389 -0.234 RESID 44 (K): -0.335 -0.626 -0.059 -0.043 2.422 -0.393 RESID 45 (F): 5.041 -0.257 3.350 1.683 1.374 1.744 RESID 46 (R): -3.307 0.588 0.231 0.653 3.418 0.683 RESID 47 (S): -2.920 -0.383 -1.213 -0.696 0.969 -0.145 RESID 48 (K): -1.925 0.258 ----- 1.661 -0.256 0.793 RESID 49 (P): ----- 0.228 0.924 0.244 -0.007 ----- RESID 50 (Q): -1.124 0.106 1.246 0.153 1.063 -0.334 RESID 51 (L): 2.108 -0.207 -0.746 0.326 2.135 0.355 RESID 52 (A): -1.973 -0.095 1.590 -0.093 -0.251 1.353 RESID 53 (R): -0.724 0.141 -0.777 0.002 0.223 -0.054 RESID 54 (Y): -0.119 0.168 0.093 0.483 1.644 -0.291 RESID 55 (L): 0.117 0.336 1.290 -0.512 0.513 0.111 RESID 56 (G): 4.368 ----- -0.111 1.972 ----- -0.162 RESID 57 (G): 1.384 ----- 0.085 0.448 ----- -0.069 RESID 58 (S): -2.107 -0.043 -0.316 0.244 0.341 -0.134 RESID 59 (M): -1.976 -0.030 -1.085 1.020 -0.205 -0.132 RESID 60 (D): -2.595 -0.156 0.733 -0.660 -0.107 -0.171 RESID 61 (L): 1.025 -0.126 0.767 -0.920 -0.808 0.387 RESID 62 (S): 4.447 -0.156 1.348 2.187 -0.559 0.712 RESID 63 (T): -1.800 0.059 1.037 -0.647 -0.710 0.385 RESID 64 (F): -0.521 -0.373 0.423 1.768 -1.402 -0.690 RESID 65 (D): 0.861 0.014 -1.378 -0.958 1.314 -0.165 RESID 66 (F): 1.685 -0.677 0.707 0.065 1.268 0.989 RESID 67 (R): -0.130 0.761 0.111 0.309 0.017 0.030 RESID 68 (T): -0.557 -0.107 1.150 0.351 2.080 -0.362 RESID 69 (G): 2.589 ----- ----- 1.430 ----- 0.361 RESID 70 (K): -2.231 -0.385 0.058 1.046 0.278 -0.343 RESID 71 (M): -3.746 0.029 0.787 -0.106 -1.434 -0.208 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 63 Average Difference: 0.152 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 75 Average Difference: -0.037 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 67 Average Difference: -0.113 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 69 Average Difference: -0.434 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 62 Average Difference: -0.437 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 63 Average Difference: -0.147 +/- 0.492 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.500 4.500 4.449 0.051 RESID 2 (S): C 174.803 174.803 174.657 0.146 RESID 2 (S): CA 58.624 58.624 57.858 0.766 RESID 2 (S): CB 63.986 63.986 64.274 -0.288 RESID 3 (M): N 122.348 122.348 123.882 -1.534 RESID 3 (M): HA 4.546 4.546 4.454 0.092 RESID 3 (M): C 175.969 175.969 175.456 0.513 RESID 3 (M): CA 55.560 55.560 55.803 -0.242 RESID 3 (M): CB 32.667 32.667 31.840 0.827 RESID 3 (M): H 8.636 8.636 8.404 0.232 RESID 4 (E): N 121.792 121.792 122.357 -0.565 RESID 4 (E): HA 4.303 4.303 3.868 0.435 RESID 4 (E): C 175.884 175.884 175.571 0.313 RESID 4 (E): CA 56.531 56.531 56.910 -0.379 RESID 4 (E): CB 30.594 30.594 27.334 3.260 RESID 4 (E): H 8.337 8.337 8.347 -0.010 RESID 5 (R): N 122.592 122.592 120.621 1.971 RESID 5 (R): HA 4.529 4.529 3.956 0.573 RESID 5 (R): C 175.556 175.556 176.219 -0.663 RESID 5 (R): CA 56.007 56.007 56.255 -0.248 RESID 5 (R): CB 31.177 31.177 30.331 0.847 RESID 5 (R): H 8.319 8.319 8.038 0.281 RESID 6 (K): N 123.750 123.750 122.890 0.860 RESID 6 (K): HA 4.405 4.405 3.740 0.665 RESID 6 (K): C 174.335 174.335 175.805 -1.470 RESID 6 (K): CA 55.587 55.587 55.271 0.316 RESID 6 (K): CB 34.698 34.698 32.469 2.229 RESID 6 (K): H 8.372 8.372 7.877 0.495 RESID 7 (R): N 121.789 121.789 121.526 0.263 RESID 7 (R): HA 5.025 5.025 4.526 0.499 RESID 7 (R): C 174.998 174.998 173.787 1.211 RESID 7 (R): CA 54.877 54.877 54.561 0.316 RESID 7 (R): CB 33.085 33.085 33.300 -0.215 RESID 7 (R): H 7.894 7.894 7.611 0.283 RESID 8 (W): N 122.774 122.774 124.227 -1.453 RESID 8 (W): HA 4.971 4.971 4.935 0.036 RESID 8 (W): C 175.679 175.679 174.059 1.620 RESID 8 (W): CA 56.342 56.342 55.899 0.443 RESID 8 (W): CB 33.044 33.044 30.356 2.688 RESID 8 (W): H 9.002 9.002 8.439 0.563 RESID 9 (E): N 121.587 121.587 121.314 0.273 RESID 9 (E): HA 4.474 4.474 4.757 -0.283 RESID 9 (E): C 176.133 176.133 175.556 0.577 RESID 9 (E): CA 57.487 57.487 55.350 2.136 RESID 9 (E): CB 30.254 30.254 31.423 -1.169 RESID 9 (E): H 8.879 8.879 8.597 0.282 RESID 10 (C): N 122.770 122.770 121.788 0.982 RESID 10 (C): HA 5.225 5.225 5.042 0.183 RESID 10 (C): C 173.480 173.480 174.762 -1.282 RESID 10 (C): CA 56.051 56.051 55.563 0.488 RESID 10 (C): CB 28.275 28.275 29.583 -1.308 RESID 10 (C): H 8.351 8.351 8.707 -0.356 RESID 11 (P): HA 4.644 4.644 4.277 0.367 RESID 11 (P): C 176.160 176.160 176.634 -0.474 RESID 11 (P): CA 64.764 64.764 64.959 -0.195 RESID 11 (P): CB 32.205 32.205 31.533 0.672 RESID 12 (A): N 118.459 118.459 117.702 0.757 RESID 12 (A): HA 4.264 4.264 4.256 0.008 RESID 12 (A): C 176.998 176.998 177.421 -0.423 RESID 12 (A): CA 53.174 53.174 52.794 0.380 RESID 12 (A): CB 20.196 20.196 18.941 1.255 RESID 12 (A): H 7.635 7.635 7.888 -0.253 RESID 13 (L): N 117.171 117.171 120.769 -3.598 RESID 13 (L): HA 4.315 4.315 4.617 -0.302 RESID 13 (L): C 173.277 173.277 174.710 -1.433 RESID 13 (L): CA 52.157 52.157 52.148 0.009 RESID 13 (L): CB 40.980 40.980 43.485 -2.505 RESID 13 (L): H 7.449 7.449 7.756 -0.307 RESID 14 (P): HA 4.434 4.434 4.503 -0.069 RESID 14 (P): C 174.999 174.999 176.178 -1.179 RESID 14 (P): CA 62.698 62.698 62.025 0.673 RESID 14 (P): CB 31.811 31.811 32.337 -0.527 RESID 15 (Q): N 120.091 120.091 123.132 -3.041 RESID 15 (Q): HA 4.149 4.149 4.168 -0.019 RESID 15 (Q): C 177.099 177.099 176.924 0.175 RESID 15 (Q): CA 58.333 58.333 57.373 0.959 RESID 15 (Q): CB 28.856 28.856 28.323 0.533 RESID 15 (Q): H 8.368 8.368 8.479 -0.111 RESID 16 (G): N 113.023 113.023 111.259 1.764 RESID 16 (G): C 174.735 174.735 174.207 0.528 RESID 16 (G): CA 45.293 45.293 44.639 0.654 RESID 16 (G): H 8.828 8.828 8.666 0.162 RESID 17 (W): N 121.152 121.152 121.811 -0.659 RESID 17 (W): HA 4.817 4.817 5.238 -0.421 RESID 17 (W): C 177.275 177.275 176.190 1.085 RESID 17 (W): CA 59.153 59.153 57.090 2.063 RESID 17 (W): CB 30.290 30.290 30.696 -0.406 RESID 17 (W): H 8.006 8.006 8.096 -0.090 RESID 18 (E): N 120.147 120.147 117.672 2.475 RESID 18 (E): HA 5.255 5.255 4.828 0.427 RESID 18 (E): C 174.373 174.373 174.975 -0.602 RESID 18 (E): CA 55.091 55.091 55.490 -0.399 RESID 18 (E): CB 35.375 35.375 34.786 0.589 RESID 18 (E): H 8.934 8.934 8.570 0.363 RESID 19 (R): N 122.215 122.215 119.571 2.644 RESID 19 (R): HA 5.006 5.006 4.515 0.491 RESID 19 (R): C 174.040 174.040 174.119 -0.079 RESID 19 (R): CA 54.366 54.366 54.984 -0.618 RESID 19 (R): CB 34.890 34.890 33.406 1.484 RESID 19 (R): H 9.300 9.300 8.436 0.864 RESID 20 (E): N 127.885 127.885 122.785 5.100 RESID 20 (E): HA 5.285 5.285 4.758 0.527 RESID 20 (E): C 173.582 173.582 174.249 -0.667 RESID 20 (E): CA 54.454 54.454 54.608 -0.154 RESID 20 (E): CB 36.572 36.572 34.222 2.350 RESID 20 (E): H 9.460 9.460 8.154 1.306 RESID 21 (E): N 123.590 123.590 124.477 -0.887 RESID 21 (E): HA 5.318 5.318 4.671 0.647 RESID 21 (E): C 176.091 176.091 174.854 1.237 RESID 21 (E): CA 54.458 54.458 55.449 -0.991 RESID 21 (E): CB 32.852 32.852 32.078 0.774 RESID 21 (E): H 8.580 8.580 8.525 0.055 RESID 22 (V): N 123.718 123.718 123.281 0.437 RESID 22 (V): HA 4.768 4.768 4.551 0.217 RESID 22 (V): C 169.573 169.573 173.647 -4.074 RESID 22 (V): CA 58.989 58.989 59.483 -0.494 RESID 22 (V): CB 35.259 35.259 35.337 -0.077 RESID 22 (V): H 9.177 9.177 8.446 0.731 RESID 23 (P): HA 4.755 4.755 4.688 0.067 RESID 23 (P): C 176.679 176.679 176.472 0.207 RESID 23 (P): CA 62.464 62.464 62.132 0.332 RESID 23 (P): CB 32.098 32.098 32.493 -0.395 RESID 24 (R): N 123.629 123.629 123.015 0.614 RESID 24 (R): HA 4.488 4.488 4.233 0.255 RESID 24 (R): C 177.926 177.926 176.736 1.190 RESID 24 (R): CA 56.430 56.430 57.157 -0.727 RESID 24 (R): CB 30.988 30.988 31.006 -0.018 RESID 24 (R): H 8.726 8.726 8.123 0.603 RESID 25 (R): N 124.327 124.327 120.347 3.980 RESID 25 (R): HA 4.343 4.343 4.399 -0.056 RESID 25 (R): C 176.213 176.213 176.214 -0.001 RESID 25 (R): CA 57.470 57.470 56.238 1.232 RESID 25 (R): CB 31.208 31.208 31.413 -0.205 RESID 25 (R): H 9.070 9.070 8.559 0.511 RESID 26 (S): N 114.348 114.348 115.815 -1.467 RESID 26 (S): HA 4.652 4.652 4.677 -0.025 RESID 26 (S): C 173.704 173.704 173.554 0.150 RESID 26 (S): CA 57.727 57.727 58.215 -0.488 RESID 26 (S): CB 65.099 65.099 63.684 1.415 RESID 26 (S): H 8.071 8.071 7.807 0.264 RESID 27 (G): N 108.224 108.224 112.526 -4.302 RESID 27 (G): C 175.321 175.321 175.050 0.271 RESID 27 (G): CA 45.163 45.163 45.016 0.147 RESID 27 (G): H 8.433 8.433 7.998 0.435 RESID 28 (L): N 122.251 122.251 120.611 1.640 RESID 28 (L): HA 4.249 4.249 4.228 0.021 RESID 28 (L): C 178.691 178.691 177.646 1.045 RESID 28 (L): CA 56.793 56.793 56.594 0.199 RESID 28 (L): CB 42.183 42.183 42.387 -0.204 RESID 28 (L): H 8.752 8.752 8.573 0.179 RESID 29 (S): N 113.375 113.375 113.055 0.320 RESID 29 (S): HA 4.440 4.440 4.584 -0.144 RESID 29 (S): C 173.707 173.707 173.852 -0.145 RESID 29 (S): CA 57.782 57.782 57.979 -0.197 RESID 29 (S): CB 63.353 63.353 62.844 0.509 RESID 29 (S): H 8.397 8.397 8.135 0.262 RESID 30 (A): N 124.539 124.539 123.506 1.033 RESID 30 (A): HA 3.912 3.912 4.091 -0.179 RESID 30 (A): C 178.198 178.198 177.954 0.244 RESID 30 (A): CA 53.576 53.576 53.908 -0.332 RESID 30 (A): CB 18.422 18.422 18.851 -0.429 RESID 30 (A): H 7.623 7.623 7.283 0.340 RESID 31 (G): N 109.642 109.642 112.411 -2.769 RESID 31 (G): C 174.534 174.534 174.900 -0.366 RESID 31 (G): CA 45.242 45.242 44.891 0.352 RESID 31 (G): H 8.713 8.713 8.579 0.134 RESID 32 (H): N 119.677 119.677 121.578 -1.901 RESID 32 (H): HA 4.564 4.564 4.793 -0.229 RESID 32 (H): C 174.544 174.544 174.295 0.249 RESID 32 (H): CA 56.416 56.416 56.521 -0.105 RESID 32 (H): CB 29.586 29.586 31.296 -1.710 RESID 32 (H): H 8.304 8.304 7.924 0.380 RESID 33 (R): N 124.677 124.677 119.323 5.354 RESID 33 (R): HA 4.605 4.605 4.578 0.027 RESID 33 (R): C 174.869 174.869 175.120 -0.251 RESID 33 (R): CA 55.762 55.762 55.593 0.169 RESID 33 (R): CB 31.200 31.200 32.355 -1.155 RESID 33 (R): H 8.731 8.731 8.538 0.193 RESID 34 (D): N 124.378 124.378 124.842 -0.464 RESID 34 (D): HA 4.876 4.876 4.860 0.016 RESID 34 (D): C 174.057 174.057 174.609 -0.552 RESID 34 (D): CA 54.045 54.045 53.533 0.512 RESID 34 (D): CB 43.852 43.852 43.916 -0.064 RESID 34 (D): H 8.387 8.387 8.461 -0.074 RESID 35 (V): N 121.095 121.095 120.618 0.477 RESID 35 (V): HA 4.750 4.750 4.362 0.388 RESID 35 (V): C 173.600 173.600 174.441 -0.841 RESID 35 (V): CA 61.357 61.357 60.974 0.383 RESID 35 (V): CB 34.078 34.078 32.564 1.514 RESID 35 (V): H 8.023 8.023 8.309 -0.286 RESID 36 (F): N 122.163 122.163 123.395 -1.232 RESID 36 (F): HA 5.598 5.598 4.730 0.868 RESID 36 (F): C 174.164 174.164 173.842 0.322 RESID 36 (F): CA 54.708 54.708 56.264 -1.556 RESID 36 (F): CB 43.978 43.978 42.618 1.360 RESID 36 (F): H 8.710 8.710 8.430 0.280 RESID 37 (Y): N 116.406 116.406 118.321 -1.915 RESID 37 (Y): HA 5.687 5.687 4.713 0.974 RESID 37 (Y): C 174.694 174.694 174.303 0.391 RESID 37 (Y): CA 56.864 56.864 55.725 1.139 RESID 37 (Y): CB 43.477 43.477 40.110 3.367 RESID 37 (Y): H 8.552 8.552 8.214 0.338 RESID 38 (Y): N 118.594 118.594 121.946 -3.352 RESID 38 (Y): HA 5.744 5.744 5.218 0.526 RESID 38 (Y): C 175.481 175.481 175.577 -0.096 RESID 38 (Y): CA 55.950 55.950 56.898 -0.948 RESID 38 (Y): CB 42.287 42.287 40.322 1.965 RESID 38 (Y): H 9.445 9.445 8.334 1.111 RESID 39 (S): N 118.327 118.327 117.767 0.560 RESID 39 (S): HA 2.098 2.098 4.149 -2.051 RESID 39 (S): C 174.399 174.399 174.187 0.212 RESID 39 (S): CA 55.375 55.375 55.076 0.299 RESID 39 (S): CB 62.873 62.873 62.684 0.189 RESID 39 (S): H 8.808 8.808 8.179 0.629 RESID 41 (S): HA 4.452 4.452 4.411 0.041 RESID 41 (S): C 174.963 174.963 175.142 -0.179 RESID 41 (S): CA 57.861 57.861 57.819 0.042 RESID 41 (S): CB 63.763 63.763 63.061 0.702 RESID 42 (G): N 111.741 111.741 110.476 1.265 RESID 42 (G): C 173.938 173.938 174.391 -0.453 RESID 42 (G): CA 45.429 45.429 45.611 -0.182 RESID 42 (G): H 8.292 8.292 8.115 0.177 RESID 43 (K): N 122.381 122.381 121.631 0.750 RESID 43 (K): HA 4.091 4.091 4.310 -0.219 RESID 43 (K): C 174.049 174.049 176.119 -2.070 RESID 43 (K): CA 56.509 56.509 56.539 -0.031 RESID 43 (K): CB 32.790 32.790 33.409 -0.619 RESID 43 (K): H 7.361 7.361 7.454 -0.093 RESID 44 (K): N 125.831 125.831 125.377 0.454 RESID 44 (K): HA 4.494 4.494 5.293 -0.799 RESID 44 (K): C 175.970 175.970 176.018 -0.048 RESID 44 (K): CA 55.709 55.709 55.328 0.381 RESID 44 (K): CB 35.640 35.640 33.247 2.393 RESID 44 (K): H 8.078 8.078 8.415 -0.337 RESID 45 (F): N 124.636 124.636 119.580 5.056 RESID 45 (F): HA 4.782 4.782 5.051 -0.269 RESID 45 (F): C 176.205 176.205 174.287 1.918 RESID 45 (F): CA 57.953 57.953 56.193 1.760 RESID 45 (F): CB 42.976 42.976 41.931 1.045 RESID 45 (F): H 9.707 9.707 7.923 1.784 RESID 46 (R): N 117.959 117.959 120.204 -2.245 RESID 46 (R): HA 5.400 5.400 4.796 0.604 RESID 46 (R): C 175.059 175.059 174.554 0.505 RESID 46 (R): CA 55.322 55.322 55.686 -0.364 RESID 46 (R): CB 33.383 33.383 30.249 3.134 RESID 46 (R): H 9.430 9.430 8.675 0.755 RESID 47 (S): N 115.115 115.115 113.674 1.441 RESID 47 (S): HA 4.069 4.069 4.232 -0.163 RESID 47 (S): C 172.762 172.762 174.714 -1.952 RESID 47 (S): CA 56.797 56.797 56.897 -0.100 RESID 47 (S): CB 66.892 66.892 66.343 0.549 RESID 47 (S): H 7.926 7.926 7.588 0.338 RESID 48 (K): N 122.914 122.914 125.973 -3.059 RESID 48 (K): HA 4.099 4.099 4.058 0.041 RESID 48 (K): CA 61.570 61.570 61.083 0.487 RESID 48 (K): CB 30.250 30.250 30.603 -0.353 RESID 48 (K): H 8.994 8.994 8.587 0.407 RESID 49 (P): HA 4.384 4.384 4.146 0.238 RESID 49 (P): C 179.505 179.505 179.236 0.269 RESID 49 (P): CA 66.262 66.262 65.965 0.297 RESID 49 (P): CB 31.254 31.254 31.350 -0.096 RESID 50 (Q): N 116.141 116.141 117.405 -1.264 RESID 50 (Q): HA 4.159 4.159 4.068 0.091 RESID 50 (Q): C 179.539 179.539 178.672 0.867 RESID 50 (Q): CA 59.213 59.213 58.903 0.310 RESID 50 (Q): CB 29.365 29.365 28.576 0.789 RESID 50 (Q): H 7.333 7.333 8.267 -0.934 RESID 51 (L): N 122.318 122.318 121.092 1.226 RESID 51 (L): HA 3.812 3.812 4.020 -0.208 RESID 51 (L): C 177.948 177.948 178.523 -0.575 RESID 51 (L): CA 58.144 58.144 57.857 0.287 RESID 51 (L): CB 43.451 43.451 41.123 2.328 RESID 51 (L): H 7.957 7.957 7.671 0.286 RESID 52 (A): N 120.627 120.627 120.613 0.014 RESID 52 (A): HA 3.910 3.910 3.974 -0.064 RESID 52 (A): C 181.360 181.360 179.556 1.804 RESID 52 (A): CA 54.894 54.894 54.779 0.115 RESID 52 (A): CB 18.186 18.186 18.452 -0.266 RESID 52 (A): H 9.134 9.134 7.845 1.289 RESID 53 (R): N 118.087 118.087 120.063 -1.976 RESID 53 (R): HA 4.110 4.110 3.935 0.175 RESID 53 (R): C 178.186 178.186 178.499 -0.313 RESID 53 (R): CA 59.296 59.296 59.409 -0.113 RESID 53 (R): CB 30.555 30.555 30.260 0.295 RESID 53 (R): H 8.095 8.095 8.005 0.090 RESID 54 (Y): N 119.692 119.692 119.777 -0.085 RESID 54 (Y): HA 4.377 4.377 4.246 0.131 RESID 54 (Y): C 177.809 177.809 178.070 -0.261 RESID 54 (Y): CA 61.342 61.342 61.055 0.287 RESID 54 (Y): CB 40.399 40.399 38.853 1.546 RESID 54 (Y): H 7.584 7.584 8.015 -0.431 RESID 55 (L): N 117.313 117.313 115.800 1.513 RESID 55 (L): HA 4.155 4.155 4.182 -0.027 RESID 55 (L): C 178.784 178.784 177.325 1.459 RESID 55 (L): CA 55.788 55.788 55.383 0.405 RESID 55 (L): CB 42.783 42.783 40.431 2.352 RESID 55 (L): H 8.279 8.279 7.870 0.409 RESID 56 (G): N 108.526 108.526 106.950 1.576 RESID 56 (G): C 174.749 174.749 175.588 -0.839 RESID 56 (G): CA 46.751 46.751 45.149 1.602 RESID 56 (G): H 7.911 7.911 7.415 0.496 RESID 57 (G): N 109.514 109.514 108.481 1.033 RESID 57 (G): C 175.034 175.034 175.131 -0.097 RESID 57 (G): CA 45.648 45.648 46.136 -0.489 RESID 57 (G): H 8.644 8.644 8.330 0.314 RESID 58 (S): N 114.666 114.666 114.252 0.414 RESID 58 (S): HA 4.355 4.355 4.450 -0.095 RESID 58 (S): C 173.748 173.748 175.065 -1.317 RESID 58 (S): CA 60.013 60.013 59.185 0.828 RESID 58 (S): CB 64.173 64.173 63.903 0.270 RESID 58 (S): H 8.058 8.058 8.029 0.029 RESID 59 (M): N 118.467 118.467 119.830 -1.363 RESID 59 (M): HA 4.475 4.475 4.671 -0.196 RESID 59 (M): C 172.909 172.909 173.944 -1.035 RESID 59 (M): CA 56.185 56.185 54.737 1.448 RESID 59 (M): CB 35.552 35.552 35.700 -0.149 RESID 59 (M): H 7.442 7.442 7.425 0.017 RESID 60 (D): N 121.779 121.779 124.565 -2.786 RESID 60 (D): HA 4.694 4.694 4.790 -0.097 RESID 60 (D): C 176.867 176.867 176.084 0.783 RESID 60 (D): CA 53.281 53.281 53.971 -0.690 RESID 60 (D): CB 40.980 40.980 40.551 0.429 RESID 60 (D): H 8.401 8.401 8.585 -0.184 RESID 61 (L): N 126.474 126.474 125.300 1.174 RESID 61 (L): HA 4.394 4.394 4.505 -0.111 RESID 61 (L): C 178.536 178.536 178.141 0.395 RESID 61 (L): CA 54.039 54.039 55.449 -1.410 RESID 61 (L): CB 41.613 41.613 41.645 -0.032 RESID 61 (L): H 9.015 9.015 8.483 0.532 RESID 62 (S): N 120.014 120.014 115.663 4.351 RESID 62 (S): HA 4.125 4.125 4.307 -0.182 RESID 62 (S): C 176.669 176.669 175.359 1.310 RESID 62 (S): CA 63.345 63.345 61.049 2.296 RESID 62 (S): CB 62.553 62.553 62.848 -0.295 RESID 62 (S): H 8.871 8.871 8.323 0.548 RESID 63 (T): N 110.495 110.495 112.064 -1.569 RESID 63 (T): HA 4.510 4.510 4.420 0.090 RESID 63 (T): C 173.862 173.862 173.789 0.073 RESID 63 (T): CA 61.006 61.006 61.507 -0.501 RESID 63 (T): CB 67.976 67.976 69.389 -1.413 RESID 63 (T): H 8.363 8.363 7.695 0.668 RESID 64 (F): N 123.605 123.605 124.575 -0.970 RESID 64 (F): HA 4.616 4.616 4.567 0.049 RESID 64 (F): C 173.716 173.716 173.245 0.471 RESID 64 (F): CA 58.017 58.017 57.530 0.487 RESID 64 (F): CB 40.944 40.944 41.160 -0.216 RESID 64 (F): H 7.472 7.472 7.976 -0.504 RESID 65 (D): N 129.564 129.564 127.375 2.189 RESID 65 (D): HA 4.527 4.527 4.511 0.016 RESID 65 (D): C 173.973 173.973 175.541 -1.568 RESID 65 (D): CA 52.813 52.813 53.492 -0.679 RESID 65 (D): CB 41.948 41.948 40.961 0.987 RESID 65 (D): H 8.574 8.574 8.401 0.173 RESID 66 (F): N 128.221 128.221 126.732 1.489 RESID 66 (F): HA 3.657 3.657 4.350 -0.693 RESID 66 (F): C 177.535 177.535 176.357 1.178 RESID 66 (F): CA 61.746 61.746 60.747 0.999 RESID 66 (F): CB 41.242 41.242 39.773 1.469 RESID 66 (F): H 8.886 8.886 8.114 0.772 RESID 67 (R): N 116.246 116.246 119.627 -3.381 RESID 67 (R): HA 4.761 4.761 3.912 0.849 RESID 67 (R): C 178.024 178.024 177.157 0.867 RESID 67 (R): CA 59.661 59.661 58.814 0.847 RESID 67 (R): CB 29.729 29.729 29.555 0.174 RESID 67 (R): H 8.804 8.804 8.345 0.459 RESID 68 (T): N 105.409 105.409 107.350 -1.941 RESID 68 (T): HA 4.199 4.199 4.133 0.066 RESID 68 (T): C 176.417 176.417 174.710 1.707 RESID 68 (T): CA 62.233 62.233 62.132 0.101 RESID 68 (T): CB 71.221 71.221 69.244 1.977 RESID 68 (T): H 7.407 7.407 7.728 -0.321 RESID 69 (G): N 113.199 113.199 111.579 1.620 RESID 69 (G): CA 47.214 47.214 45.903 1.311 RESID 69 (G): H 8.344 8.344 7.869 0.475 RESID 70 (K): N 116.533 116.533 118.494 -1.961 RESID 70 (K): HA 4.398 4.398 4.529 -0.131 RESID 70 (K): C 175.022 175.022 174.730 0.292 RESID 70 (K): CA 54.613 54.613 53.940 0.673 RESID 70 (K): CB 35.075 35.075 35.601 -0.526 RESID 70 (K): H 6.887 6.887 6.990 -0.103 RESID 71 (M): N 119.590 119.590 122.901 -3.311 RESID 71 (M): HA 4.770 4.770 4.613 0.157 RESID 71 (M): C 175.810 175.810 174.979 0.831 RESID 71 (M): CA 54.296 54.296 54.516 -0.220 RESID 71 (M): CB 32.118 32.118 33.146 -1.028 RESID 71 (M): H 8.423 8.423 8.623 -0.200 N HA C CA CB H RESID 3 (M): -1.534 0.092 0.513 -0.242 0.827 0.232 RESID 4 (E): -0.565 0.435 0.313 -0.379 3.260 -0.010 RESID 5 (R): 1.971 0.573 -0.663 -0.248 0.847 0.281 RESID 6 (K): 0.860 0.665 -1.470 0.316 2.229 0.495 RESID 7 (R): 0.263 0.499 1.211 0.316 -0.215 0.283 RESID 8 (W): -1.453 0.036 1.620 0.443 2.688 0.563 RESID 9 (E): 0.273 -0.283 0.577 2.136 -1.169 0.282 RESID 10 (C): 0.982 0.183 -1.282 0.488 -1.308 -0.356 RESID 11 (P): ----- 0.367 -0.474 -0.195 0.672 ----- RESID 12 (A): 0.757 0.008 -0.423 0.380 1.255 -0.253 RESID 13 (L): -3.598 -0.302 -1.433 0.009 -2.505 -0.307 RESID 14 (P): ----- -0.069 -1.179 0.673 -0.527 ----- RESID 15 (Q): -3.041 -0.019 0.175 0.959 0.533 -0.111 RESID 16 (G): 1.764 ----- 0.528 0.654 ----- 0.162 RESID 17 (W): -0.659 -0.421 1.085 2.063 -0.406 -0.090 RESID 18 (E): 2.475 0.427 -0.602 -0.399 0.589 0.363 RESID 19 (R): 2.644 0.491 -0.079 -0.618 1.484 0.864 RESID 20 (E): 5.100 0.527 -0.667 -0.154 2.350 1.306 RESID 21 (E): -0.887 0.647 1.237 -0.991 0.774 0.055 RESID 22 (V): 0.437 0.217 -4.074 -0.494 -0.077 0.731 RESID 23 (P): ----- 0.067 0.207 0.332 -0.395 ----- RESID 24 (R): 0.614 0.255 1.190 -0.727 -0.018 0.603 RESID 25 (R): 3.980 -0.056 -0.001 1.232 -0.205 0.511 RESID 26 (S): -1.467 -0.025 0.150 -0.488 1.415 0.264 RESID 27 (G): -4.302 ----- 0.271 0.147 ----- 0.435 RESID 28 (L): 1.640 0.021 1.045 0.199 -0.204 0.179 RESID 29 (S): 0.320 -0.144 -0.145 -0.197 0.509 0.262 RESID 30 (A): 1.033 -0.179 0.244 -0.332 -0.429 0.340 RESID 31 (G): -2.769 ----- -0.366 0.352 ----- 0.134 RESID 32 (H): -1.901 -0.229 0.249 -0.105 -1.710 0.380 RESID 33 (R): 5.354 0.027 -0.251 0.169 -1.155 0.193 RESID 34 (D): -0.464 0.016 -0.552 0.512 -0.064 -0.074 RESID 35 (V): 0.477 0.388 -0.841 0.383 1.514 -0.286 RESID 36 (F): -1.232 0.868 0.322 -1.556 1.360 0.280 RESID 37 (Y): -1.915 0.974 0.391 1.139 3.367 0.338 RESID 38 (Y): -3.352 0.526 -0.096 -0.948 1.965 1.111 RESID 39 (S): 0.560 -2.051 0.212 0.299 0.189 0.629 RESID 41 (S): ----- 0.041 -0.179 0.042 0.702 ----- RESID 42 (G): 1.265 ----- -0.453 -0.182 ----- 0.177 RESID 43 (K): 0.750 -0.219 -2.070 -0.031 -0.619 -0.093 RESID 44 (K): 0.454 -0.799 -0.048 0.381 2.393 -0.337 RESID 45 (F): 5.056 -0.269 1.918 1.760 1.045 1.784 RESID 46 (R): -2.245 0.604 0.505 -0.364 3.134 0.755 RESID 47 (S): 1.441 -0.163 -1.952 -0.100 0.549 0.338 RESID 48 (K): -3.059 0.041 ----- 0.487 -0.353 0.407 RESID 49 (P): ----- 0.238 0.269 0.297 -0.096 ----- RESID 50 (Q): -1.264 0.091 0.867 0.310 0.789 -0.934 RESID 51 (L): 1.226 -0.208 -0.575 0.287 2.328 0.286 RESID 52 (A): 0.014 -0.064 1.804 0.115 -0.266 1.289 RESID 53 (R): -1.976 0.175 -0.313 -0.113 0.295 0.090 RESID 54 (Y): -0.085 0.131 -0.261 0.287 1.546 -0.431 RESID 55 (L): 1.513 -0.027 1.459 0.405 2.352 0.409 RESID 56 (G): 1.576 ----- -0.839 1.602 ----- 0.496 RESID 57 (G): 1.033 ----- -0.097 -0.489 ----- 0.314 RESID 58 (S): 0.414 -0.095 -1.317 0.828 0.270 0.029 RESID 59 (M): -1.363 -0.196 -1.035 1.448 -0.149 0.017 RESID 60 (D): -2.786 -0.097 0.783 -0.690 0.429 -0.184 RESID 61 (L): 1.174 -0.111 0.395 -1.410 -0.032 0.532 RESID 62 (S): 4.351 -0.182 1.310 2.296 -0.295 0.548 RESID 63 (T): -1.569 0.090 0.073 -0.501 -1.413 0.668 RESID 64 (F): -0.970 0.049 0.471 0.487 -0.216 -0.504 RESID 65 (D): 2.189 0.016 -1.568 -0.679 0.987 0.173 RESID 66 (F): 1.489 -0.693 1.178 0.999 1.469 0.772 RESID 67 (R): -3.381 0.849 0.867 0.847 0.174 0.459 RESID 68 (T): -1.941 0.066 1.707 0.101 1.977 -0.321 RESID 69 (G): 1.620 ----- ----- 1.311 ----- 0.475 RESID 70 (K): -1.961 -0.131 0.292 0.673 -0.526 -0.103 RESID 71 (M): -3.311 0.157 0.831 -0.220 -1.028 -0.200 DATA CS_STAT_INFO N RMS: 2.201 ppm Count: 63 Average Difference: -0.032 +/- 2.218 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 75 Average Difference: -0.093 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 67 Average Difference: -0.017 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 69 Average Difference: -0.233 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 62 Average Difference: -0.526 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 63 Average Difference: -0.265 +/- 0.460 ppm