For BMRB entry 25848: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 5.085 -0.374 RESID 2 (N): C 174.785 174.785 174.359 0.426 RESID 2 (N): CB 38.820 38.820 40.415 -1.595 RESID 3 (E): N 121.744 121.744 120.417 1.327 RESID 3 (E): HA 4.348 4.348 4.626 -0.278 RESID 3 (E): C 176.060 176.060 175.743 0.317 RESID 3 (E): CA 56.267 56.267 56.002 0.265 RESID 3 (E): CB 30.187 30.187 30.636 -0.449 RESID 3 (E): H 8.470 8.470 8.792 -0.322 RESID 4 (C): N 119.765 119.765 116.715 3.050 RESID 4 (C): HA 4.797 4.797 4.775 0.022 RESID 4 (C): C 173.263 173.263 175.042 -1.779 RESID 4 (C): CB 42.301 42.301 29.624 12.677 RESID 4 (C): H 8.317 8.317 8.545 -0.228 RESID 5 (I): N 122.940 122.940 122.330 0.610 RESID 5 (I): HA 3.888 3.888 4.049 -0.161 RESID 5 (I): C 173.890 173.890 175.519 -1.629 RESID 5 (I): CA 62.516 62.516 61.894 0.622 RESID 5 (I): CB 39.280 39.280 38.535 0.745 RESID 5 (I): H 8.912 8.912 8.136 0.776 RESID 6 (R): N 125.981 125.981 126.600 -0.619 RESID 6 (R): HA 3.862 3.862 4.289 -0.427 RESID 6 (R): C 174.259 174.259 175.799 -1.540 RESID 6 (R): CA 56.018 56.018 55.889 0.129 RESID 6 (R): CB 31.777 31.777 30.696 1.081 RESID 6 (R): H 7.528 7.528 8.270 -0.742 RESID 7 (K): N 116.267 116.267 122.758 -6.491 RESID 7 (K): HA 3.286 3.286 3.892 -0.606 RESID 7 (K): C 175.417 175.417 176.885 -1.468 RESID 7 (K): CA 58.323 58.323 57.657 0.666 RESID 7 (K): CB 32.671 32.671 32.687 -0.016 RESID 7 (K): H 7.558 7.558 8.361 -0.803 RESID 8 (W): N 115.300 115.300 122.714 -7.414 RESID 8 (W): HA 4.260 4.260 4.328 -0.068 RESID 8 (W): C 175.069 175.069 175.571 -0.502 RESID 8 (W): CA 58.008 58.008 58.057 -0.049 RESID 8 (W): CB 27.687 27.687 26.874 0.813 RESID 8 (W): H 9.357 9.357 8.069 1.288 RESID 9 (L): N 120.240 120.240 120.719 -0.479 RESID 9 (L): HA 4.697 4.697 4.703 -0.006 RESID 9 (L): C 176.636 176.636 175.920 0.716 RESID 9 (L): CB 42.248 42.248 44.226 -1.978 RESID 9 (L): H 7.701 7.701 7.982 -0.281 RESID 10 (S): N 110.077 110.077 110.220 -0.143 RESID 10 (S): HA 4.704 4.704 4.675 0.029 RESID 10 (S): CB 64.064 64.064 63.951 0.113 RESID 10 (S): H 8.148 8.148 8.042 0.106 RESID 11 (C): N 121.141 121.141 124.384 -3.243 RESID 11 (C): HA 4.870 4.870 4.747 0.123 RESID 11 (C): CB 44.031 44.031 27.735 16.296 RESID 11 (C): H 8.580 8.580 8.632 -0.052 RESID 12 (V): HA 3.565 3.565 3.784 -0.219 RESID 12 (V): CA 65.197 65.197 65.152 0.045 RESID 12 (V): H 7.776 7.776 7.835 -0.059 RESID 15 (K): N 117.195 117.195 123.175 -5.980 RESID 15 (K): HA 4.359 4.359 4.161 0.198 RESID 15 (K): C 177.505 177.505 177.763 -0.258 RESID 15 (K): CA 59.442 59.442 58.096 1.346 RESID 15 (K): CB 32.571 32.571 32.177 0.394 RESID 15 (K): H 7.936 7.936 8.562 -0.626 RESID 16 (N): N 115.005 115.005 117.552 -2.547 RESID 16 (N): HA 5.075 5.075 4.599 0.476 RESID 16 (N): C 176.707 176.707 175.280 1.427 RESID 16 (N): CA 53.010 53.010 55.268 -2.258 RESID 16 (N): CB 39.169 39.169 38.227 0.942 RESID 16 (N): H 8.644 8.644 8.565 0.080 RESID 17 (D): N 118.040 118.040 117.872 0.168 RESID 17 (D): HA 4.863 4.863 4.858 0.005 RESID 17 (D): C 176.756 176.756 175.799 0.957 RESID 17 (D): CB 41.010 41.010 40.580 0.430 RESID 17 (D): H 7.592 7.592 7.728 -0.136 RESID 18 (C): N 119.499 119.499 117.538 1.961 RESID 18 (C): HA 4.900 4.900 4.253 0.647 RESID 18 (C): C 176.186 176.186 174.277 1.909 RESID 18 (C): CB 38.887 38.887 27.520 11.367 RESID 18 (C): H 8.729 8.729 7.651 1.078 RESID 19 (C): N 120.655 120.655 112.770 7.885 RESID 19 (C): HA 4.415 4.415 4.387 0.028 RESID 19 (C): C 171.719 171.719 172.765 -1.046 RESID 19 (C): CA 54.569 54.569 58.160 -3.591 RESID 19 (C): CB 40.917 40.917 29.470 11.447 RESID 19 (C): H 9.086 9.086 8.248 0.838 RESID 20 (E): N 118.445 118.445 123.644 -5.199 RESID 20 (E): HA 3.931 3.931 4.289 -0.358 RESID 20 (E): C 176.509 176.509 176.677 -0.168 RESID 20 (E): CA 57.820 57.820 57.029 0.791 RESID 20 (E): CB 29.903 29.903 29.638 0.265 RESID 20 (E): H 8.155 8.155 8.902 -0.747 RESID 21 (G): N 113.662 113.662 113.629 0.033 RESID 21 (G): C 172.614 172.614 172.925 -0.311 RESID 21 (G): CA 43.531 43.531 44.213 -0.682 RESID 21 (G): H 8.719 8.719 8.488 0.231 RESID 22 (L): N 120.372 120.372 119.454 0.918 RESID 22 (L): HA 5.081 5.081 5.085 -0.004 RESID 22 (L): C 174.927 174.927 175.692 -0.765 RESID 22 (L): CA 52.450 52.450 53.002 -0.552 RESID 22 (L): CB 44.511 44.511 45.342 -0.831 RESID 22 (L): H 7.641 7.641 6.997 0.644 RESID 23 (E): N 117.193 117.193 118.027 -0.834 RESID 23 (E): HA 4.708 4.708 4.687 0.021 RESID 23 (E): C 173.821 173.821 174.590 -0.769 RESID 23 (E): CA 53.332 53.332 54.075 -0.743 RESID 23 (E): CB 32.486 32.486 33.126 -0.640 RESID 23 (E): H 9.299 9.299 8.448 0.851 RESID 24 (C): N 123.260 123.260 120.961 2.299 RESID 24 (C): HA 4.801 4.801 4.388 0.413 RESID 24 (C): CB 40.295 40.295 26.446 13.849 RESID 24 (C): H 8.953 8.953 8.657 0.296 RESID 25 (Y): N 134.523 134.523 128.110 6.413 RESID 25 (Y): HA 4.813 4.813 4.650 0.163 RESID 25 (Y): C 173.768 173.768 174.318 -0.550 RESID 25 (Y): CB 43.346 43.346 42.555 0.791 RESID 25 (Y): H 9.338 9.338 8.263 1.075 RESID 26 (K): N 127.496 127.496 120.741 6.755 RESID 26 (K): HA 4.096 4.096 4.452 -0.356 RESID 26 (K): C 174.360 174.360 175.526 -1.166 RESID 26 (K): CA 55.938 55.938 54.826 1.112 RESID 26 (K): CB 32.667 32.667 33.850 -1.183 RESID 26 (K): H 8.176 8.176 7.446 0.730 RESID 27 (R): N 125.899 125.899 125.649 0.250 RESID 27 (R): HA 4.225 4.225 4.546 -0.321 RESID 27 (R): C 174.385 174.385 176.147 -1.762 RESID 27 (R): CA 55.989 55.989 54.530 1.459 RESID 27 (R): CB 32.009 32.009 31.245 0.764 RESID 27 (R): H 7.493 7.493 8.680 -1.187 RESID 28 (R): N 121.214 121.214 121.010 0.204 RESID 28 (R): HA 3.912 3.912 4.272 -0.360 RESID 28 (R): C 176.613 176.613 177.388 -0.775 RESID 28 (R): CA 57.614 57.614 57.946 -0.332 RESID 28 (R): CB 29.675 29.675 30.663 -0.989 RESID 28 (R): H 8.519 8.519 8.619 -0.100 RESID 29 (H): N 116.413 116.413 116.278 0.135 RESID 29 (H): HA 4.480 4.480 4.786 -0.306 RESID 29 (H): C 174.166 174.166 174.887 -0.721 RESID 29 (H): CA 56.020 56.020 56.056 -0.036 RESID 29 (H): CB 28.134 28.134 30.834 -2.700 RESID 29 (H): H 8.771 8.771 8.199 0.572 RESID 30 (S): N 113.403 113.403 116.913 -3.510 RESID 30 (S): HA 4.469 4.469 4.559 -0.090 RESID 30 (S): C 173.332 173.332 174.057 -0.725 RESID 30 (S): CA 57.257 57.257 58.215 -0.958 RESID 30 (S): CB 63.559 63.559 63.963 -0.404 RESID 30 (S): H 7.826 7.826 8.107 -0.281 RESID 31 (F): N 118.662 118.662 120.909 -2.247 RESID 31 (F): HA 4.793 4.793 4.492 0.301 RESID 31 (F): CB 40.312 40.312 39.361 0.951 RESID 31 (F): H 7.801 7.801 8.525 -0.724 RESID 32 (E): HA 4.610 4.610 4.399 0.211 RESID 32 (E): CB 30.289 30.289 31.065 -0.776 RESID 33 (V): N 121.027 121.027 116.143 4.884 RESID 33 (V): HA 5.101 5.101 4.624 0.477 RESID 33 (V): C 175.754 175.754 175.037 0.717 RESID 33 (V): CA 58.545 58.545 59.689 -1.144 RESID 33 (V): CB 37.464 37.464 34.831 2.633 RESID 33 (V): H 8.581 8.581 8.114 0.467 RESID 34 (C): N 119.365 119.365 119.105 0.260 RESID 34 (C): HA 5.064 5.064 4.741 0.323 RESID 34 (C): C 174.853 174.853 175.038 -0.185 RESID 34 (C): CA 54.695 54.695 60.004 -5.309 RESID 34 (C): CB 39.974 39.974 25.554 14.420 RESID 34 (C): H 7.968 7.968 8.664 -0.696 RESID 35 (V): N 122.141 122.141 117.199 4.942 RESID 35 (V): HA 4.468 4.468 4.165 0.303 RESID 35 (V): CA 58.030 58.030 57.921 0.109 RESID 35 (V): CB 33.216 33.216 33.419 -0.203 RESID 35 (V): H 9.611 9.611 8.849 0.762 RESID 36 (P): HA 4.398 4.398 4.517 -0.119 RESID 36 (P): C 176.509 176.509 176.657 -0.148 RESID 36 (P): CA 63.320 63.320 62.529 0.791 RESID 36 (P): CB 32.112 32.112 31.769 0.343 RESID 37 (I): N 125.294 125.294 126.890 -1.596 RESID 37 (I): HA 4.131 4.131 4.339 -0.208 RESID 37 (I): CA 59.790 59.790 59.429 0.361 RESID 37 (I): CB 39.566 39.566 38.069 1.497 RESID 37 (I): H 7.927 7.927 8.100 -0.173 RESID 38 (P): HA 4.337 4.337 4.525 -0.188 RESID 38 (P): C 177.800 177.800 177.527 0.273 RESID 38 (P): CA 64.094 64.094 63.607 0.487 RESID 38 (P): CB 31.731 31.731 31.862 -0.131 RESID 39 (G): N 112.745 112.745 112.727 0.018 RESID 39 (G): C 174.463 174.463 174.809 -0.346 RESID 39 (G): CA 45.463 45.463 45.119 0.344 RESID 39 (G): H 8.843 8.843 8.497 0.346 RESID 40 (F): N 120.803 120.803 120.367 0.436 RESID 40 (F): HA 4.321 4.321 4.422 -0.101 RESID 40 (F): C 174.706 174.706 174.696 0.010 RESID 40 (F): CA 59.668 59.668 59.358 0.310 RESID 40 (F): CB 39.815 39.815 39.974 -0.159 RESID 40 (F): H 7.762 7.762 7.561 0.201 RESID 41 (C): N 120.807 120.807 120.922 -0.115 RESID 41 (C): HA 4.574 4.574 4.588 -0.014 RESID 41 (C): C 171.732 171.732 171.863 -0.131 RESID 41 (C): CA 53.666 53.666 55.060 -1.394 RESID 41 (C): CB 44.109 44.109 30.725 13.384 RESID 41 (C): H 7.040 7.040 7.302 -0.262 RESID 42 (L): N 119.987 119.987 119.238 0.749 RESID 42 (L): HA 4.272 4.272 4.843 -0.571 RESID 42 (L): C 173.872 173.872 176.468 -2.596 RESID 42 (L): CA 54.003 54.003 53.274 0.729 RESID 42 (L): CB 43.826 43.826 44.743 -0.917 RESID 42 (L): H 8.728 8.728 8.210 0.518 RESID 43 (V): N 115.632 115.632 115.184 0.448 RESID 43 (V): HA 3.808 3.808 4.428 -0.620 RESID 43 (V): C 173.751 173.751 175.847 -2.096 RESID 43 (V): CA 60.258 60.258 60.458 -0.200 RESID 43 (V): CB 32.857 32.857 34.137 -1.280 RESID 43 (V): H 7.192 7.192 8.076 -0.884 RESID 44 (K): N 117.023 117.023 117.239 -0.216 RESID 44 (K): HA 3.230 3.230 4.156 -0.926 RESID 44 (K): C 176.385 176.385 175.403 0.982 RESID 44 (K): CA 58.773 58.773 58.114 0.659 RESID 44 (K): CB 32.031 32.031 31.640 0.391 RESID 44 (K): H 7.531 7.531 8.600 -1.069 RESID 45 (W): N 117.377 117.377 118.249 -0.872 RESID 45 (W): HA 4.447 4.447 4.798 -0.351 RESID 45 (W): C 175.675 175.675 175.037 0.638 RESID 45 (W): CA 58.021 58.021 56.119 1.902 RESID 45 (W): CB 27.995 27.995 30.749 -2.754 RESID 45 (W): H 9.364 9.364 7.624 1.740 RESID 46 (K): N 119.913 119.913 120.024 -0.111 RESID 46 (K): HA 4.390 4.390 4.752 -0.362 RESID 46 (K): C 176.776 176.776 175.976 0.800 RESID 46 (K): CA 55.161 55.161 54.756 0.405 RESID 46 (K): CB 33.666 33.666 35.011 -1.345 RESID 46 (K): H 7.985 7.985 7.456 0.529 RESID 47 (Q): N 121.031 121.031 120.228 0.803 RESID 47 (Q): HA 4.879 4.879 4.342 0.537 RESID 47 (Q): C 177.118 177.118 176.764 0.354 RESID 47 (Q): CB 28.555 28.555 28.948 -0.393 RESID 47 (Q): H 8.623 8.623 8.751 -0.128 RESID 48 (C): N 115.456 115.456 120.124 -4.668 RESID 48 (C): HA 4.756 4.756 4.643 0.113 RESID 48 (C): C 173.978 173.978 175.660 -1.682 RESID 48 (C): CB 43.989 43.989 29.412 14.577 RESID 48 (C): H 8.365 8.365 8.568 -0.203 RESID 49 (D): N 123.208 123.208 123.924 -0.716 RESID 49 (D): HA 4.448 4.448 4.313 0.135 RESID 49 (D): C 177.773 177.773 177.498 0.275 RESID 49 (D): CA 56.988 56.988 56.469 0.519 RESID 49 (D): CB 41.080 41.080 40.407 0.673 RESID 49 (D): H 7.839 7.839 7.716 0.123 RESID 50 (G): N 115.583 115.583 116.064 -0.481 RESID 50 (G): C 173.522 173.522 174.723 -1.201 RESID 50 (G): CA 46.284 46.284 45.501 0.783 RESID 50 (G): H 9.371 9.371 9.127 0.244 RESID 51 (R): N 122.794 122.794 122.117 0.677 RESID 51 (R): HA 4.658 4.658 4.615 0.043 RESID 51 (R): C 176.977 176.977 176.825 0.152 RESID 51 (R): CA 54.752 54.752 54.655 0.097 RESID 51 (R): CB 31.083 31.083 29.844 1.239 RESID 51 (R): H 8.199 8.199 7.985 0.214 RESID 52 (E): N 117.957 117.957 118.895 -0.938 RESID 52 (E): HA 4.074 4.074 4.093 -0.019 RESID 52 (E): C 178.254 178.254 176.481 1.773 RESID 52 (E): CA 61.230 61.230 58.585 2.645 RESID 52 (E): CB 28.808 28.808 29.263 -0.455 RESID 52 (E): H 8.992 8.992 8.691 0.301 RESID 53 (R): N 116.423 116.423 116.840 -0.417 RESID 53 (R): HA 4.564 4.564 4.555 0.009 RESID 53 (R): C 177.327 177.327 175.325 2.002 RESID 53 (R): CA 55.480 55.480 55.977 -0.497 RESID 53 (R): CB 29.265 29.265 30.191 -0.926 RESID 53 (R): H 8.513 8.513 7.953 0.560 RESID 54 (D): N 118.043 118.043 120.227 -2.184 RESID 54 (D): HA 4.815 4.815 4.802 0.013 RESID 54 (D): C 176.941 176.941 175.279 1.662 RESID 54 (D): CB 40.747 40.747 43.709 -2.962 RESID 54 (D): H 7.933 7.933 8.058 -0.125 RESID 55 (C): N 118.999 118.999 118.342 0.657 RESID 55 (C): HA 4.977 4.977 4.166 0.811 RESID 55 (C): C 175.757 175.757 175.390 0.367 RESID 55 (C): CA 55.989 55.989 60.956 -4.967 RESID 55 (C): CB 38.434 38.434 27.260 11.174 RESID 55 (C): H 8.222 8.222 7.584 0.638 RESID 56 (C): N 121.139 121.139 120.036 1.103 RESID 56 (C): HA 4.334 4.334 4.303 0.031 RESID 56 (C): C 171.957 171.957 175.576 -3.619 RESID 56 (C): CA 54.491 54.491 59.849 -5.358 RESID 56 (C): CB 41.013 41.013 28.307 12.706 RESID 56 (C): H 8.999 8.999 8.105 0.894 RESID 57 (A): N 120.553 120.553 124.535 -3.982 RESID 57 (A): HA 4.073 4.073 4.130 -0.057 RESID 57 (A): C 178.248 178.248 178.266 -0.018 RESID 57 (A): CA 53.764 53.764 53.216 0.548 RESID 57 (A): CB 18.397 18.397 18.378 0.019 RESID 57 (A): H 8.084 8.084 8.545 -0.461 RESID 58 (G): N 110.247 110.247 111.639 -1.392 RESID 58 (G): C 173.204 173.204 173.854 -0.650 RESID 58 (G): CA 44.758 44.758 44.753 0.005 RESID 58 (G): H 8.713 8.713 8.577 0.136 RESID 59 (L): N 120.155 120.155 121.571 -1.416 RESID 59 (L): HA 4.966 4.966 4.543 0.423 RESID 59 (L): C 175.349 175.349 176.021 -0.672 RESID 59 (L): CA 52.445 52.445 54.751 -2.306 RESID 59 (L): CB 44.484 44.484 43.414 1.070 RESID 59 (L): H 7.901 7.901 7.341 0.560 RESID 60 (E): N 117.726 117.726 114.400 3.326 RESID 60 (E): HA 4.679 4.679 4.493 0.186 RESID 60 (E): C 174.016 174.016 174.647 -0.631 RESID 60 (E): CB 32.595 32.595 32.285 0.310 RESID 60 (E): H 9.145 9.145 8.132 1.013 RESID 61 (C): N 122.299 122.299 122.707 -0.408 RESID 61 (C): HA 4.846 4.846 4.428 0.418 RESID 61 (C): C 173.374 173.374 174.855 -1.481 RESID 61 (C): CB 39.474 39.474 25.394 14.080 RESID 61 (C): H 9.064 9.064 9.013 0.051 RESID 62 (W): N 135.668 135.668 130.551 5.117 RESID 62 (W): HA 4.898 4.898 4.607 0.291 RESID 62 (W): C 174.430 174.430 174.824 -0.394 RESID 62 (W): CA 56.466 56.466 55.766 0.700 RESID 62 (W): CB 30.985 30.985 30.635 0.350 RESID 62 (W): H 9.434 9.434 8.304 1.130 RESID 63 (K): N 128.624 128.624 128.156 0.468 RESID 63 (K): HA 4.347 4.347 4.331 0.016 RESID 63 (K): C 175.409 175.409 175.616 -0.207 RESID 63 (K): CA 55.621 55.621 55.269 0.352 RESID 63 (K): CB 32.518 32.518 32.310 0.208 RESID 63 (K): H 8.392 8.392 8.583 -0.191 RESID 64 (R): N 125.507 125.507 124.640 0.867 RESID 64 (R): HA 3.935 3.935 4.312 -0.377 RESID 64 (R): C 175.704 175.704 174.596 1.108 RESID 64 (R): CA 55.854 55.854 55.364 0.491 RESID 64 (R): CB 32.496 32.496 32.099 0.397 RESID 64 (R): H 7.877 7.877 8.065 -0.188 RESID 65 (S): N 115.709 115.709 118.898 -3.189 RESID 65 (S): HA 4.306 4.306 4.855 -0.549 RESID 65 (S): C 175.289 175.289 175.165 0.124 RESID 65 (S): CA 58.778 58.778 57.398 1.380 RESID 65 (S): CB 63.667 63.667 65.244 -1.577 RESID 65 (S): H 8.198 8.198 8.303 -0.105 RESID 66 (G): N 110.671 110.671 113.487 -2.816 RESID 66 (G): C 174.634 174.634 174.553 0.081 RESID 66 (G): CA 46.080 46.080 45.099 0.981 RESID 66 (G): H 8.675 8.675 8.836 -0.161 RESID 67 (N): N 118.608 118.608 117.670 0.938 RESID 67 (N): HA 4.662 4.662 4.821 -0.159 RESID 67 (N): C 175.108 175.108 175.603 -0.495 RESID 67 (N): CA 52.755 52.755 53.897 -1.142 RESID 67 (N): CB 38.500 38.500 39.529 -1.029 RESID 67 (N): H 8.374 8.374 8.305 0.069 RESID 68 (K): N 119.218 119.218 119.416 -0.198 RESID 68 (K): HA 4.330 4.330 4.564 -0.234 RESID 68 (K): C 176.405 176.405 175.742 0.663 RESID 68 (K): CA 56.407 56.407 55.218 1.189 RESID 68 (K): CB 33.907 33.907 33.907 -0.000 RESID 68 (K): H 7.816 7.816 7.676 0.140 RESID 69 (S): N 115.165 115.165 115.636 -0.471 RESID 69 (S): HA 4.615 4.615 4.416 0.199 RESID 69 (S): C 174.381 174.381 173.968 0.413 RESID 69 (S): CA 57.773 57.773 58.362 -0.589 RESID 69 (S): CB 64.533 64.533 63.871 0.662 RESID 69 (S): H 8.176 8.176 8.293 -0.117 RESID 70 (S): N 121.583 121.583 117.405 4.178 RESID 70 (S): HA 5.011 5.011 4.364 0.647 RESID 70 (S): C 175.256 175.256 174.525 0.731 RESID 70 (S): CA 58.455 58.455 58.749 -0.294 RESID 70 (S): CB 63.987 63.987 62.984 1.003 RESID 70 (S): H 9.539 9.539 8.284 1.255 RESID 71 (V): N 115.977 115.977 119.605 -3.628 RESID 71 (V): HA 5.338 5.338 4.904 0.434 RESID 71 (V): C 176.220 176.220 175.104 1.116 RESID 71 (V): CA 58.655 58.655 59.707 -1.052 RESID 71 (V): CB 37.422 37.422 34.692 2.730 RESID 71 (V): H 8.502 8.502 7.814 0.688 RESID 72 (C): N 120.794 120.794 118.755 2.039 RESID 72 (C): HA 5.025 5.025 5.545 -0.520 RESID 72 (C): C 174.142 174.142 174.560 -0.418 RESID 72 (C): CA 54.465 54.465 57.861 -3.396 RESID 72 (C): CB 38.458 38.458 29.069 9.389 RESID 72 (C): H 8.557 8.557 8.077 0.480 RESID 73 (A): N 130.318 130.318 125.617 4.701 RESID 73 (A): HA 4.460 4.460 4.766 -0.306 RESID 73 (A): CA 49.597 49.597 49.503 0.094 RESID 73 (A): CB 21.534 21.534 20.332 1.202 RESID 73 (A): H 9.629 9.629 8.785 0.844 RESID 74 (P): HA 4.500 4.500 4.490 0.010 RESID 74 (P): C 176.504 176.504 176.891 -0.387 RESID 74 (P): CA 63.219 63.219 62.257 0.962 RESID 74 (P): CB 31.903 31.903 32.507 -0.604 RESID 75 (I): N 122.019 122.019 114.598 7.421 RESID 75 (I): HA 3.944 3.944 3.976 -0.032 RESID 75 (I): C 175.793 175.793 176.103 -0.310 RESID 75 (I): CA 62.346 62.346 62.009 0.337 RESID 75 (I): CB 38.969 38.969 37.936 1.033 RESID 75 (I): H 7.769 7.769 7.850 -0.081 N HA C CA CB H RESID 3 (E): 1.327 -0.278 0.317 0.265 -0.449 -0.322 RESID 4 (C): 3.050 0.022 -1.779 ----- 12.677 -0.228 RESID 5 (I): 0.610 -0.161 -1.629 0.622 0.745 0.776 RESID 6 (R): -0.619 -0.427 -1.540 0.129 1.081 -0.742 RESID 7 (K): -6.491 -0.606 -1.468 0.666 -0.016 -0.803 RESID 8 (W): -7.414 -0.068 -0.502 -0.049 0.813 1.288 RESID 9 (L): -0.479 -0.006 0.716 ----- -1.978 -0.281 RESID 10 (S): -0.143 0.029 ----- ----- 0.113 0.106 RESID 11 (C): -3.243 0.123 ----- ----- 16.296 -0.052 RESID 12 (V): ----- -0.219 ----- 0.045 ----- -0.059 RESID 15 (K): -5.980 0.198 -0.258 1.346 0.394 -0.626 RESID 16 (N): -2.547 0.476 1.427 -2.258 0.942 0.080 RESID 17 (D): 0.168 0.005 0.957 ----- 0.430 -0.136 RESID 18 (C): 1.961 0.647 1.909 ----- 11.367 1.078 RESID 19 (C): 7.885 0.028 -1.046 -3.591 11.447 0.838 RESID 20 (E): -5.199 -0.358 -0.168 0.791 0.265 -0.747 RESID 21 (G): 0.033 ----- -0.311 -0.682 ----- 0.231 RESID 22 (L): 0.918 -0.004 -0.765 -0.552 -0.831 0.644 RESID 23 (E): -0.834 0.021 -0.769 -0.743 -0.640 0.851 RESID 24 (C): 2.299 0.413 ----- ----- 13.849 0.296 RESID 25 (Y): 6.413 0.163 -0.550 ----- 0.791 1.075 RESID 26 (K): 6.755 -0.356 -1.166 1.112 -1.183 0.730 RESID 27 (R): 0.250 -0.321 -1.762 1.459 0.764 -1.187 RESID 28 (R): 0.204 -0.360 -0.775 -0.332 -0.989 -0.100 RESID 29 (H): 0.135 -0.306 -0.721 -0.036 -2.700 0.572 RESID 30 (S): -3.510 -0.090 -0.725 -0.958 -0.404 -0.281 RESID 31 (F): -2.247 0.301 ----- ----- 0.951 -0.724 RESID 32 (E): ----- 0.211 ----- ----- -0.776 ----- RESID 33 (V): 4.884 0.477 0.717 -1.144 2.633 0.467 RESID 34 (C): 0.260 0.323 -0.185 -5.309 14.420 -0.696 RESID 35 (V): 4.942 0.303 ----- 0.109 -0.203 0.762 RESID 36 (P): ----- -0.119 -0.148 0.791 0.343 ----- RESID 37 (I): -1.596 -0.208 ----- 0.361 1.497 -0.173 RESID 38 (P): ----- -0.188 0.273 0.487 -0.131 ----- RESID 39 (G): 0.018 ----- -0.346 0.344 ----- 0.346 RESID 40 (F): 0.436 -0.101 0.010 0.310 -0.159 0.201 RESID 41 (C): -0.115 -0.014 -0.131 -1.394 13.384 -0.262 RESID 42 (L): 0.749 -0.571 -2.596 0.729 -0.917 0.518 RESID 43 (V): 0.448 -0.620 -2.096 -0.200 -1.280 -0.884 RESID 44 (K): -0.216 -0.926 0.982 0.659 0.391 -1.069 RESID 45 (W): -0.872 -0.351 0.638 1.902 -2.754 1.740 RESID 46 (K): -0.111 -0.362 0.800 0.405 -1.345 0.529 RESID 47 (Q): 0.803 0.537 0.354 ----- -0.393 -0.128 RESID 48 (C): -4.668 0.113 -1.682 ----- 14.577 -0.203 RESID 49 (D): -0.716 0.135 0.275 0.519 0.673 0.123 RESID 50 (G): -0.481 ----- -1.201 0.783 ----- 0.244 RESID 51 (R): 0.677 0.043 0.152 0.097 1.239 0.214 RESID 52 (E): -0.938 -0.019 1.773 2.645 -0.455 0.301 RESID 53 (R): -0.417 0.009 2.002 -0.497 -0.926 0.560 RESID 54 (D): -2.184 0.013 1.662 ----- -2.962 -0.125 RESID 55 (C): 0.657 0.811 0.367 -4.967 11.174 0.638 RESID 56 (C): 1.103 0.031 -3.619 -5.358 12.706 0.894 RESID 57 (A): -3.982 -0.057 -0.018 0.548 0.019 -0.461 RESID 58 (G): -1.392 ----- -0.650 0.005 ----- 0.136 RESID 59 (L): -1.416 0.423 -0.672 -2.306 1.070 0.560 RESID 60 (E): 3.326 0.186 -0.631 ----- 0.310 1.013 RESID 61 (C): -0.408 0.418 -1.481 ----- 14.080 0.051 RESID 62 (W): 5.117 0.291 -0.394 0.700 0.350 1.130 RESID 63 (K): 0.468 0.016 -0.207 0.352 0.208 -0.191 RESID 64 (R): 0.867 -0.377 1.108 0.491 0.397 -0.188 RESID 65 (S): -3.189 -0.549 0.124 1.380 -1.577 -0.105 RESID 66 (G): -2.816 ----- 0.081 0.981 ----- -0.161 RESID 67 (N): 0.938 -0.159 -0.495 -1.142 -1.029 0.069 RESID 68 (K): -0.198 -0.234 0.663 1.189 -0.000 0.140 RESID 69 (S): -0.471 0.199 0.413 -0.589 0.662 -0.117 RESID 70 (S): 4.178 0.647 0.731 -0.294 1.003 1.255 RESID 71 (V): -3.628 0.434 1.116 -1.052 2.730 0.688 RESID 72 (C): 2.039 -0.520 -0.418 -3.396 9.389 0.480 RESID 73 (A): 4.701 -0.306 ----- 0.094 1.202 0.844 RESID 74 (P): ----- 0.010 -0.387 0.962 -0.604 ----- RESID 75 (I): 7.421 -0.032 -0.310 0.337 1.033 -0.081 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 66 Average Difference: -0.114 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 77 Average Difference: -0.015 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 63 Average Difference: 0.216 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.649 ppm Count: 56 Average Difference: 0.236 +/- 1.646 ppm DATA CS_STAT_INFO CB RMS: 5.674 ppm Count: 66 Average Difference: -2.305 +/- 5.225 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 67 Average Difference: -0.169 +/- 0.613 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 5.005 -0.294 RESID 2 (N): C 174.785 174.785 173.603 1.182 RESID 2 (N): CB 38.820 38.820 40.196 -1.376 RESID 3 (E): N 121.744 121.744 121.710 0.034 RESID 3 (E): HA 4.348 4.348 4.667 -0.319 RESID 3 (E): C 176.060 176.060 175.799 0.261 RESID 3 (E): CA 56.267 56.267 56.271 -0.004 RESID 3 (E): CB 30.187 30.187 31.281 -1.094 RESID 3 (E): H 8.470 8.470 8.671 -0.201 RESID 4 (C): N 119.765 119.765 116.227 3.538 RESID 4 (C): HA 4.797 4.797 4.761 0.036 RESID 4 (C): C 173.263 173.263 174.870 -1.607 RESID 4 (C): CB 42.301 42.301 29.828 12.473 RESID 4 (C): H 8.317 8.317 8.409 -0.092 RESID 5 (I): N 122.940 122.940 123.260 -0.320 RESID 5 (I): HA 3.888 3.888 4.138 -0.250 RESID 5 (I): C 173.890 173.890 176.114 -2.224 RESID 5 (I): CA 62.516 62.516 61.643 0.873 RESID 5 (I): CB 39.280 39.280 38.697 0.583 RESID 5 (I): H 8.912 8.912 8.186 0.726 RESID 6 (R): N 125.981 125.981 127.034 -1.053 RESID 6 (R): HA 3.862 3.862 4.213 -0.351 RESID 6 (R): C 174.259 174.259 176.018 -1.759 RESID 6 (R): CA 56.018 56.018 56.009 0.009 RESID 6 (R): CB 31.777 31.777 30.578 1.199 RESID 6 (R): H 7.528 7.528 8.416 -0.888 RESID 7 (K): N 116.267 116.267 123.860 -7.593 RESID 7 (K): HA 3.286 3.286 3.990 -0.704 RESID 7 (K): C 175.417 175.417 176.677 -1.260 RESID 7 (K): CA 58.323 58.323 57.251 1.072 RESID 7 (K): CB 32.671 32.671 32.833 -0.162 RESID 7 (K): H 7.558 7.558 8.425 -0.867 RESID 8 (W): N 115.300 115.300 123.130 -7.830 RESID 8 (W): HA 4.260 4.260 4.327 -0.067 RESID 8 (W): C 175.069 175.069 175.320 -0.251 RESID 8 (W): CA 58.008 58.008 58.428 -0.420 RESID 8 (W): CB 27.687 27.687 26.730 0.957 RESID 8 (W): H 9.357 9.357 8.567 0.790 RESID 9 (L): N 120.240 120.240 119.607 0.633 RESID 9 (L): HA 4.697 4.697 4.873 -0.176 RESID 9 (L): C 176.636 176.636 175.918 0.718 RESID 9 (L): CB 42.248 42.248 44.180 -1.932 RESID 9 (L): H 7.701 7.701 8.001 -0.300 RESID 10 (S): N 110.077 110.077 110.576 -0.499 RESID 10 (S): HA 4.704 4.704 5.051 -0.347 RESID 10 (S): CB 64.064 64.064 63.520 0.544 RESID 10 (S): H 8.148 8.148 8.149 -0.001 RESID 11 (C): N 121.141 121.141 120.538 0.603 RESID 11 (C): HA 4.870 4.870 4.871 -0.001 RESID 11 (C): CB 44.031 44.031 27.954 16.077 RESID 11 (C): H 8.580 8.580 9.153 -0.573 RESID 12 (V): HA 3.565 3.565 3.735 -0.170 RESID 12 (V): CA 65.197 65.197 65.753 -0.556 RESID 12 (V): H 7.776 7.776 7.636 0.140 RESID 15 (K): N 117.195 117.195 122.498 -5.303 RESID 15 (K): HA 4.359 4.359 4.145 0.214 RESID 15 (K): C 177.505 177.505 176.508 0.997 RESID 15 (K): CA 59.442 59.442 57.805 1.637 RESID 15 (K): CB 32.571 32.571 32.392 0.179 RESID 15 (K): H 7.936 7.936 8.512 -0.576 RESID 16 (N): N 115.005 115.005 115.976 -0.971 RESID 16 (N): HA 5.075 5.075 4.674 0.401 RESID 16 (N): C 176.707 176.707 174.581 2.126 RESID 16 (N): CA 53.010 53.010 54.033 -1.023 RESID 16 (N): CB 39.169 39.169 38.445 0.724 RESID 16 (N): H 8.644 8.644 8.325 0.319 RESID 17 (D): N 118.040 118.040 118.502 -0.462 RESID 17 (D): HA 4.863 4.863 4.852 0.011 RESID 17 (D): C 176.756 176.756 176.018 0.738 RESID 17 (D): CB 41.010 41.010 40.055 0.955 RESID 17 (D): H 7.592 7.592 7.857 -0.265 RESID 18 (C): N 119.499 119.499 117.968 1.531 RESID 18 (C): HA 4.900 4.900 4.294 0.606 RESID 18 (C): C 176.186 176.186 174.516 1.670 RESID 18 (C): CB 38.887 38.887 27.475 11.412 RESID 18 (C): H 8.729 8.729 8.235 0.494 RESID 19 (C): N 120.655 120.655 112.791 7.864 RESID 19 (C): HA 4.415 4.415 4.410 0.005 RESID 19 (C): C 171.719 171.719 172.750 -1.031 RESID 19 (C): CA 54.569 54.569 58.206 -3.637 RESID 19 (C): CB 40.917 40.917 29.578 11.339 RESID 19 (C): H 9.086 9.086 8.318 0.768 RESID 20 (E): N 118.445 118.445 123.234 -4.789 RESID 20 (E): HA 3.931 3.931 4.243 -0.312 RESID 20 (E): C 176.509 176.509 176.314 0.195 RESID 20 (E): CA 57.820 57.820 57.155 0.665 RESID 20 (E): CB 29.903 29.903 29.562 0.341 RESID 20 (E): H 8.155 8.155 8.792 -0.637 RESID 21 (G): N 113.662 113.662 112.579 1.083 RESID 21 (G): C 172.614 172.614 172.847 -0.233 RESID 21 (G): CA 43.531 43.531 44.368 -0.837 RESID 21 (G): H 8.719 8.719 8.404 0.315 RESID 22 (L): N 120.372 120.372 118.476 1.896 RESID 22 (L): HA 5.081 5.081 5.228 -0.147 RESID 22 (L): C 174.927 174.927 175.815 -0.888 RESID 22 (L): CA 52.450 52.450 53.317 -0.867 RESID 22 (L): CB 44.511 44.511 45.211 -0.700 RESID 22 (L): H 7.641 7.641 7.155 0.486 RESID 23 (E): N 117.193 117.193 120.707 -3.514 RESID 23 (E): HA 4.708 4.708 4.748 -0.040 RESID 23 (E): C 173.821 173.821 174.631 -0.810 RESID 23 (E): CA 53.332 53.332 54.062 -0.730 RESID 23 (E): CB 32.486 32.486 34.558 -2.072 RESID 23 (E): H 9.299 9.299 8.923 0.376 RESID 24 (C): N 123.260 123.260 121.581 1.679 RESID 24 (C): HA 4.801 4.801 4.547 0.254 RESID 24 (C): CB 40.295 40.295 26.276 14.018 RESID 24 (C): H 8.953 8.953 8.656 0.297 RESID 25 (Y): N 134.523 134.523 131.177 3.346 RESID 25 (Y): HA 4.813 4.813 4.578 0.235 RESID 25 (Y): C 173.768 173.768 174.102 -0.334 RESID 25 (Y): CB 43.346 43.346 41.148 2.199 RESID 25 (Y): H 9.338 9.338 8.815 0.523 RESID 26 (K): N 127.496 127.496 125.477 2.019 RESID 26 (K): HA 4.096 4.096 4.352 -0.256 RESID 26 (K): C 174.360 174.360 175.003 -0.643 RESID 26 (K): CA 55.938 55.938 55.732 0.206 RESID 26 (K): CB 32.667 32.667 33.557 -0.890 RESID 26 (K): H 8.176 8.176 7.980 0.196 RESID 27 (R): N 125.899 125.899 122.052 3.847 RESID 27 (R): HA 4.225 4.225 4.521 -0.296 RESID 27 (R): C 174.385 174.385 176.194 -1.809 RESID 27 (R): CA 55.989 55.989 54.220 1.769 RESID 27 (R): CB 32.009 32.009 32.327 -0.318 RESID 27 (R): H 7.493 7.493 8.390 -0.897 RESID 28 (R): N 121.214 121.214 122.315 -1.101 RESID 28 (R): HA 3.912 3.912 4.254 -0.342 RESID 28 (R): C 176.613 176.613 177.422 -0.809 RESID 28 (R): CA 57.614 57.614 57.705 -0.091 RESID 28 (R): CB 29.675 29.675 29.951 -0.276 RESID 28 (R): H 8.519 8.519 8.661 -0.142 RESID 29 (H): N 116.413 116.413 118.363 -1.950 RESID 29 (H): HA 4.480 4.480 4.663 -0.183 RESID 29 (H): C 174.166 174.166 175.923 -1.757 RESID 29 (H): CA 56.020 56.020 56.751 -0.731 RESID 29 (H): CB 28.134 28.134 30.219 -2.085 RESID 29 (H): H 8.771 8.771 8.450 0.321 RESID 30 (S): N 113.403 113.403 116.094 -2.691 RESID 30 (S): HA 4.469 4.469 4.432 0.037 RESID 30 (S): C 173.332 173.332 173.799 -0.467 RESID 30 (S): CA 57.257 57.257 58.711 -1.454 RESID 30 (S): CB 63.559 63.559 63.783 -0.224 RESID 30 (S): H 7.826 7.826 8.022 -0.196 RESID 31 (F): N 118.662 118.662 118.165 0.497 RESID 31 (F): HA 4.793 4.793 4.810 -0.017 RESID 31 (F): CB 40.312 40.312 40.481 -0.169 RESID 31 (F): H 7.801 7.801 7.442 0.359 RESID 32 (E): HA 4.610 4.610 4.791 -0.181 RESID 32 (E): CB 30.289 30.289 29.868 0.421 RESID 33 (V): N 121.027 121.027 117.910 3.117 RESID 33 (V): HA 5.101 5.101 4.739 0.362 RESID 33 (V): C 175.754 175.754 174.425 1.329 RESID 33 (V): CA 58.545 58.545 59.497 -0.952 RESID 33 (V): CB 37.464 37.464 35.702 1.762 RESID 33 (V): H 8.581 8.581 7.884 0.697 RESID 34 (C): N 119.365 119.365 121.020 -1.655 RESID 34 (C): HA 5.064 5.064 5.141 -0.077 RESID 34 (C): C 174.853 174.853 175.146 -0.293 RESID 34 (C): CA 54.695 54.695 59.927 -5.232 RESID 34 (C): CB 39.974 39.974 25.762 14.212 RESID 34 (C): H 7.968 7.968 8.811 -0.843 RESID 35 (V): N 122.141 122.141 117.397 4.744 RESID 35 (V): HA 4.468 4.468 4.054 0.414 RESID 35 (V): CA 58.030 58.030 57.790 0.240 RESID 35 (V): CB 33.216 33.216 33.328 -0.112 RESID 35 (V): H 9.611 9.611 8.941 0.669 RESID 36 (P): HA 4.398 4.398 4.693 -0.295 RESID 36 (P): C 176.509 176.509 176.499 0.010 RESID 36 (P): CA 63.320 63.320 62.228 1.092 RESID 36 (P): CB 32.112 32.112 32.193 -0.081 RESID 37 (I): N 125.294 125.294 124.321 0.973 RESID 37 (I): HA 4.131 4.131 4.465 -0.334 RESID 37 (I): CA 59.790 59.790 58.544 1.246 RESID 37 (I): CB 39.566 39.566 38.339 1.227 RESID 37 (I): H 7.927 7.927 8.051 -0.124 RESID 38 (P): HA 4.337 4.337 4.498 -0.161 RESID 38 (P): C 177.800 177.800 177.886 -0.086 RESID 38 (P): CA 64.094 64.094 63.540 0.554 RESID 38 (P): CB 31.731 31.731 31.433 0.298 RESID 39 (G): N 112.745 112.745 113.007 -0.262 RESID 39 (G): C 174.463 174.463 174.131 0.332 RESID 39 (G): CA 45.463 45.463 44.714 0.749 RESID 39 (G): H 8.843 8.843 8.806 0.037 RESID 40 (F): N 120.803 120.803 121.197 -0.394 RESID 40 (F): HA 4.321 4.321 4.459 -0.138 RESID 40 (F): C 174.706 174.706 174.813 -0.107 RESID 40 (F): CA 59.668 59.668 59.053 0.615 RESID 40 (F): CB 39.815 39.815 39.980 -0.165 RESID 40 (F): H 7.762 7.762 7.666 0.096 RESID 41 (C): N 120.807 120.807 122.787 -1.980 RESID 41 (C): HA 4.574 4.574 4.755 -0.181 RESID 41 (C): C 171.732 171.732 171.978 -0.246 RESID 41 (C): CA 53.666 53.666 56.614 -2.947 RESID 41 (C): CB 44.109 44.109 30.047 14.062 RESID 41 (C): H 7.040 7.040 7.526 -0.486 RESID 42 (L): N 119.987 119.987 119.471 0.516 RESID 42 (L): HA 4.272 4.272 4.866 -0.594 RESID 42 (L): C 173.872 173.872 176.242 -2.370 RESID 42 (L): CA 54.003 54.003 53.286 0.717 RESID 42 (L): CB 43.826 43.826 45.017 -1.191 RESID 42 (L): H 8.728 8.728 8.173 0.555 RESID 43 (V): N 115.632 115.632 114.361 1.271 RESID 43 (V): HA 3.808 3.808 4.426 -0.618 RESID 43 (V): C 173.751 173.751 175.853 -2.102 RESID 43 (V): CA 60.258 60.258 60.470 -0.212 RESID 43 (V): CB 32.857 32.857 34.300 -1.443 RESID 43 (V): H 7.192 7.192 8.044 -0.852 RESID 44 (K): N 117.023 117.023 116.999 0.024 RESID 44 (K): HA 3.230 3.230 4.082 -0.852 RESID 44 (K): C 176.385 176.385 175.252 1.133 RESID 44 (K): CA 58.773 58.773 57.738 1.035 RESID 44 (K): CB 32.031 32.031 31.809 0.222 RESID 44 (K): H 7.531 7.531 8.621 -1.090 RESID 45 (W): N 117.377 117.377 118.696 -1.319 RESID 45 (W): HA 4.447 4.447 4.794 -0.347 RESID 45 (W): C 175.675 175.675 175.424 0.251 RESID 45 (W): CA 58.021 58.021 56.350 1.671 RESID 45 (W): CB 27.995 27.995 30.308 -2.313 RESID 45 (W): H 9.364 9.364 7.529 1.835 RESID 46 (K): N 119.913 119.913 119.903 0.010 RESID 46 (K): HA 4.390 4.390 4.760 -0.370 RESID 46 (K): C 176.776 176.776 175.948 0.828 RESID 46 (K): CA 55.161 55.161 54.714 0.447 RESID 46 (K): CB 33.666 33.666 35.112 -1.446 RESID 46 (K): H 7.985 7.985 7.459 0.526 RESID 47 (Q): N 121.031 121.031 120.125 0.906 RESID 47 (Q): HA 4.879 4.879 4.332 0.547 RESID 47 (Q): C 177.118 177.118 176.738 0.380 RESID 47 (Q): CB 28.555 28.555 28.985 -0.430 RESID 47 (Q): H 8.623 8.623 8.757 -0.134 RESID 48 (C): N 115.456 115.456 120.110 -4.654 RESID 48 (C): HA 4.756 4.756 4.722 0.034 RESID 48 (C): C 173.978 173.978 175.412 -1.434 RESID 48 (C): CB 43.989 43.989 29.137 14.852 RESID 48 (C): H 8.365 8.365 8.445 -0.080 RESID 49 (D): N 123.208 123.208 123.867 -0.659 RESID 49 (D): HA 4.448 4.448 4.387 0.061 RESID 49 (D): C 177.773 177.773 177.427 0.346 RESID 49 (D): CA 56.988 56.988 56.865 0.123 RESID 49 (D): CB 41.080 41.080 40.902 0.178 RESID 49 (D): H 7.839 7.839 7.607 0.232 RESID 50 (G): N 115.583 115.583 114.787 0.796 RESID 50 (G): C 173.522 173.522 175.384 -1.862 RESID 50 (G): CA 46.284 46.284 45.619 0.665 RESID 50 (G): H 9.371 9.371 8.859 0.512 RESID 51 (R): N 122.794 122.794 122.289 0.505 RESID 51 (R): HA 4.658 4.658 4.650 0.008 RESID 51 (R): C 176.977 176.977 176.908 0.069 RESID 51 (R): CA 54.752 54.752 54.484 0.267 RESID 51 (R): CB 31.083 31.083 29.550 1.533 RESID 51 (R): H 8.199 8.199 8.072 0.127 RESID 52 (E): N 117.957 117.957 118.143 -0.186 RESID 52 (E): HA 4.074 4.074 4.120 -0.046 RESID 52 (E): C 178.254 178.254 176.440 1.814 RESID 52 (E): CA 61.230 61.230 58.592 2.638 RESID 52 (E): CB 28.808 28.808 28.987 -0.179 RESID 52 (E): H 8.992 8.992 8.644 0.348 RESID 53 (R): N 116.423 116.423 116.961 -0.538 RESID 53 (R): HA 4.564 4.564 4.553 0.011 RESID 53 (R): C 177.327 177.327 175.332 1.995 RESID 53 (R): CA 55.480 55.480 55.953 -0.473 RESID 53 (R): CB 29.265 29.265 30.206 -0.941 RESID 53 (R): H 8.513 8.513 7.908 0.605 RESID 54 (D): N 118.043 118.043 120.171 -2.128 RESID 54 (D): HA 4.815 4.815 4.847 -0.032 RESID 54 (D): C 176.941 176.941 175.249 1.692 RESID 54 (D): CB 40.747 40.747 43.547 -2.800 RESID 54 (D): H 7.933 7.933 8.022 -0.089 RESID 55 (C): N 118.999 118.999 118.435 0.564 RESID 55 (C): HA 4.977 4.977 4.184 0.793 RESID 55 (C): C 175.757 175.757 175.428 0.329 RESID 55 (C): CA 55.989 55.989 61.026 -5.037 RESID 55 (C): CB 38.434 38.434 27.253 11.181 RESID 55 (C): H 8.222 8.222 7.605 0.617 RESID 56 (C): N 121.139 121.139 120.184 0.955 RESID 56 (C): HA 4.334 4.334 4.316 0.018 RESID 56 (C): C 171.957 171.957 175.602 -3.645 RESID 56 (C): CA 54.491 54.491 59.868 -5.377 RESID 56 (C): CB 41.013 41.013 28.361 12.652 RESID 56 (C): H 8.999 8.999 8.100 0.899 RESID 57 (A): N 120.553 120.553 124.643 -4.090 RESID 57 (A): HA 4.073 4.073 4.121 -0.048 RESID 57 (A): C 178.248 178.248 178.251 -0.003 RESID 57 (A): CA 53.764 53.764 53.243 0.521 RESID 57 (A): CB 18.397 18.397 18.326 0.071 RESID 57 (A): H 8.084 8.084 8.553 -0.469 RESID 58 (G): N 110.247 110.247 111.698 -1.451 RESID 58 (G): C 173.204 173.204 173.849 -0.645 RESID 58 (G): CA 44.758 44.758 44.745 0.013 RESID 58 (G): H 8.713 8.713 8.579 0.134 RESID 59 (L): N 120.155 120.155 121.585 -1.430 RESID 59 (L): HA 4.966 4.966 4.547 0.419 RESID 59 (L): C 175.349 175.349 176.064 -0.715 RESID 59 (L): CA 52.445 52.445 54.811 -2.366 RESID 59 (L): CB 44.484 44.484 43.386 1.099 RESID 59 (L): H 7.901 7.901 7.380 0.521 RESID 60 (E): N 117.726 117.726 114.975 2.751 RESID 60 (E): HA 4.679 4.679 4.511 0.168 RESID 60 (E): C 174.016 174.016 174.587 -0.571 RESID 60 (E): CB 32.595 32.595 32.230 0.365 RESID 60 (E): H 9.145 9.145 8.167 0.978 RESID 61 (C): N 122.299 122.299 121.882 0.417 RESID 61 (C): HA 4.846 4.846 4.530 0.316 RESID 61 (C): C 173.374 173.374 174.835 -1.461 RESID 61 (C): CB 39.474 39.474 25.565 13.909 RESID 61 (C): H 9.064 9.064 8.912 0.152 RESID 62 (W): N 135.668 135.668 131.072 4.596 RESID 62 (W): HA 4.898 4.898 4.600 0.298 RESID 62 (W): C 174.430 174.430 174.564 -0.134 RESID 62 (W): CA 56.466 56.466 55.747 0.719 RESID 62 (W): CB 30.985 30.985 30.793 0.192 RESID 62 (W): H 9.434 9.434 8.646 0.788 RESID 63 (K): N 128.624 128.624 128.466 0.158 RESID 63 (K): HA 4.347 4.347 4.424 -0.077 RESID 63 (K): C 175.409 175.409 175.708 -0.299 RESID 63 (K): CA 55.621 55.621 55.112 0.509 RESID 63 (K): CB 32.518 32.518 32.643 -0.125 RESID 63 (K): H 8.392 8.392 8.663 -0.271 RESID 64 (R): N 125.507 125.507 124.945 0.562 RESID 64 (R): HA 3.935 3.935 4.404 -0.469 RESID 64 (R): C 175.704 175.704 174.924 0.780 RESID 64 (R): CA 55.854 55.854 55.282 0.572 RESID 64 (R): CB 32.496 32.496 32.600 -0.104 RESID 64 (R): H 7.877 7.877 8.085 -0.208 RESID 65 (S): N 115.709 115.709 118.154 -2.445 RESID 65 (S): HA 4.306 4.306 4.766 -0.460 RESID 65 (S): C 175.289 175.289 175.083 0.206 RESID 65 (S): CA 58.778 58.778 57.481 1.297 RESID 65 (S): CB 63.667 63.667 64.878 -1.211 RESID 65 (S): H 8.198 8.198 8.274 -0.076 RESID 66 (G): N 110.671 110.671 113.288 -2.617 RESID 66 (G): C 174.634 174.634 174.537 0.097 RESID 66 (G): CA 46.080 46.080 45.115 0.965 RESID 66 (G): H 8.675 8.675 8.780 -0.105 RESID 67 (N): N 118.608 118.608 117.918 0.690 RESID 67 (N): HA 4.662 4.662 4.820 -0.158 RESID 67 (N): C 175.108 175.108 175.660 -0.552 RESID 67 (N): CA 52.755 52.755 53.787 -1.032 RESID 67 (N): CB 38.500 38.500 39.979 -1.479 RESID 67 (N): H 8.374 8.374 8.362 0.012 RESID 68 (K): N 119.218 119.218 119.143 0.075 RESID 68 (K): HA 4.330 4.330 4.457 -0.127 RESID 68 (K): C 176.405 176.405 175.268 1.137 RESID 68 (K): CA 56.407 56.407 55.445 0.962 RESID 68 (K): CB 33.907 33.907 34.377 -0.470 RESID 68 (K): H 7.816 7.816 7.614 0.202 RESID 69 (S): N 115.165 115.165 115.609 -0.444 RESID 69 (S): HA 4.615 4.615 4.337 0.278 RESID 69 (S): C 174.381 174.381 174.184 0.197 RESID 69 (S): CA 57.773 57.773 58.745 -0.972 RESID 69 (S): CB 64.533 64.533 63.735 0.798 RESID 69 (S): H 8.176 8.176 8.312 -0.136 RESID 70 (S): N 121.583 121.583 117.048 4.535 RESID 70 (S): HA 5.011 5.011 4.382 0.629 RESID 70 (S): C 175.256 175.256 174.493 0.763 RESID 70 (S): CA 58.455 58.455 58.820 -0.365 RESID 70 (S): CB 63.987 63.987 62.734 1.253 RESID 70 (S): H 9.539 9.539 8.305 1.234 RESID 71 (V): N 115.977 115.977 116.798 -0.821 RESID 71 (V): HA 5.338 5.338 4.871 0.467 RESID 71 (V): C 176.220 176.220 174.966 1.254 RESID 71 (V): CA 58.655 58.655 58.785 -0.130 RESID 71 (V): CB 37.422 37.422 34.508 2.913 RESID 71 (V): H 8.502 8.502 7.917 0.585 RESID 72 (C): N 120.794 120.794 118.821 1.973 RESID 72 (C): HA 5.025 5.025 5.498 -0.473 RESID 72 (C): C 174.142 174.142 174.510 -0.368 RESID 72 (C): CA 54.465 54.465 58.212 -3.748 RESID 72 (C): CB 38.458 38.458 28.636 9.822 RESID 72 (C): H 8.557 8.557 8.116 0.441 RESID 73 (A): N 130.318 130.318 125.473 4.845 RESID 73 (A): HA 4.460 4.460 4.666 -0.206 RESID 73 (A): CA 49.597 49.597 49.543 0.054 RESID 73 (A): CB 21.534 21.534 20.588 0.946 RESID 73 (A): H 9.629 9.629 8.593 1.036 RESID 74 (P): HA 4.500 4.500 4.469 0.031 RESID 74 (P): C 176.504 176.504 176.552 -0.048 RESID 74 (P): CA 63.219 63.219 61.935 1.284 RESID 74 (P): CB 31.903 31.903 32.344 -0.441 RESID 75 (I): N 122.019 122.019 114.917 7.102 RESID 75 (I): HA 3.944 3.944 4.050 -0.106 RESID 75 (I): C 175.793 175.793 175.896 -0.103 RESID 75 (I): CA 62.346 62.346 62.164 0.182 RESID 75 (I): CB 38.969 38.969 38.151 0.818 RESID 75 (I): H 7.769 7.769 8.159 -0.390 N HA C CA CB H RESID 3 (E): 0.034 -0.319 0.261 -0.004 -1.094 -0.201 RESID 4 (C): 3.538 0.036 -1.607 ----- 12.473 -0.092 RESID 5 (I): -0.320 -0.250 -2.224 0.873 0.583 0.726 RESID 6 (R): -1.053 -0.351 -1.759 0.009 1.199 -0.888 RESID 7 (K): -7.593 -0.704 -1.260 1.072 -0.162 -0.867 RESID 8 (W): -7.830 -0.067 -0.251 -0.420 0.957 0.790 RESID 9 (L): 0.633 -0.176 0.718 ----- -1.932 -0.300 RESID 10 (S): -0.499 -0.347 ----- ----- 0.544 -0.001 RESID 11 (C): 0.603 -0.001 ----- ----- 16.077 -0.573 RESID 12 (V): ----- -0.170 ----- -0.556 ----- 0.140 RESID 15 (K): -5.303 0.214 0.997 1.637 0.179 -0.576 RESID 16 (N): -0.971 0.401 2.126 -1.023 0.724 0.319 RESID 17 (D): -0.462 0.011 0.738 ----- 0.955 -0.265 RESID 18 (C): 1.531 0.606 1.670 ----- 11.412 0.494 RESID 19 (C): 7.864 0.005 -1.031 -3.637 11.339 0.768 RESID 20 (E): -4.789 -0.312 0.195 0.665 0.341 -0.637 RESID 21 (G): 1.083 ----- -0.233 -0.837 ----- 0.315 RESID 22 (L): 1.896 -0.147 -0.888 -0.867 -0.700 0.486 RESID 23 (E): -3.514 -0.040 -0.810 -0.730 -2.072 0.376 RESID 24 (C): 1.679 0.254 ----- ----- 14.018 0.297 RESID 25 (Y): 3.346 0.235 -0.334 ----- 2.199 0.523 RESID 26 (K): 2.019 -0.256 -0.643 0.206 -0.890 0.196 RESID 27 (R): 3.847 -0.296 -1.809 1.769 -0.318 -0.897 RESID 28 (R): -1.101 -0.342 -0.809 -0.091 -0.276 -0.142 RESID 29 (H): -1.950 -0.183 -1.757 -0.731 -2.085 0.321 RESID 30 (S): -2.691 0.037 -0.467 -1.454 -0.224 -0.196 RESID 31 (F): 0.497 -0.017 ----- ----- -0.169 0.359 RESID 32 (E): ----- -0.181 ----- ----- 0.421 ----- RESID 33 (V): 3.117 0.362 1.329 -0.952 1.762 0.697 RESID 34 (C): -1.655 -0.077 -0.293 -5.232 14.212 -0.843 RESID 35 (V): 4.744 0.414 ----- 0.240 -0.112 0.669 RESID 36 (P): ----- -0.295 0.010 1.092 -0.081 ----- RESID 37 (I): 0.973 -0.334 ----- 1.246 1.227 -0.124 RESID 38 (P): ----- -0.161 -0.086 0.554 0.298 ----- RESID 39 (G): -0.262 ----- 0.332 0.749 ----- 0.037 RESID 40 (F): -0.394 -0.138 -0.107 0.615 -0.165 0.096 RESID 41 (C): -1.980 -0.181 -0.246 -2.947 14.062 -0.486 RESID 42 (L): 0.516 -0.594 -2.370 0.717 -1.191 0.555 RESID 43 (V): 1.271 -0.618 -2.102 -0.212 -1.443 -0.852 RESID 44 (K): 0.024 -0.852 1.133 1.035 0.222 -1.090 RESID 45 (W): -1.319 -0.347 0.251 1.671 -2.313 1.835 RESID 46 (K): 0.010 -0.370 0.828 0.447 -1.446 0.526 RESID 47 (Q): 0.906 0.547 0.380 ----- -0.430 -0.134 RESID 48 (C): -4.654 0.034 -1.434 ----- 14.852 -0.080 RESID 49 (D): -0.659 0.061 0.346 0.123 0.178 0.232 RESID 50 (G): 0.796 ----- -1.862 0.665 ----- 0.512 RESID 51 (R): 0.505 0.008 0.069 0.267 1.533 0.127 RESID 52 (E): -0.186 -0.046 1.814 2.638 -0.179 0.348 RESID 53 (R): -0.538 0.011 1.995 -0.473 -0.941 0.605 RESID 54 (D): -2.128 -0.032 1.692 ----- -2.800 -0.089 RESID 55 (C): 0.564 0.793 0.329 -5.037 11.181 0.617 RESID 56 (C): 0.955 0.018 -3.645 -5.377 12.652 0.899 RESID 57 (A): -4.090 -0.048 -0.003 0.521 0.071 -0.469 RESID 58 (G): -1.451 ----- -0.645 0.013 ----- 0.134 RESID 59 (L): -1.430 0.419 -0.715 -2.366 1.099 0.521 RESID 60 (E): 2.751 0.168 -0.571 ----- 0.365 0.978 RESID 61 (C): 0.417 0.316 -1.461 ----- 13.909 0.152 RESID 62 (W): 4.596 0.298 -0.134 0.719 0.192 0.788 RESID 63 (K): 0.158 -0.077 -0.299 0.509 -0.125 -0.271 RESID 64 (R): 0.562 -0.469 0.780 0.572 -0.104 -0.208 RESID 65 (S): -2.445 -0.460 0.206 1.297 -1.211 -0.076 RESID 66 (G): -2.617 ----- 0.097 0.965 ----- -0.105 RESID 67 (N): 0.690 -0.158 -0.552 -1.032 -1.479 0.012 RESID 68 (K): 0.075 -0.127 1.137 0.962 -0.470 0.202 RESID 69 (S): -0.444 0.278 0.197 -0.972 0.798 -0.136 RESID 70 (S): 4.535 0.629 0.763 -0.365 1.253 1.234 RESID 71 (V): -0.821 0.467 1.254 -0.130 2.913 0.585 RESID 72 (C): 1.973 -0.473 -0.368 -3.748 9.822 0.441 RESID 73 (A): 4.845 -0.206 ----- 0.054 0.946 1.036 RESID 74 (P): ----- 0.031 -0.048 1.284 -0.441 ----- RESID 75 (I): 7.102 -0.106 -0.103 0.182 0.818 -0.390 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 66 Average Difference: -0.083 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 77 Average Difference: 0.029 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 63 Average Difference: 0.160 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 56 Average Difference: 0.247 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 5.689 ppm Count: 66 Average Difference: -2.296 +/- 5.245 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 67 Average Difference: -0.134 +/- 0.565 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.765 -0.054 RESID 2 (N): C 174.785 174.785 174.272 0.513 RESID 2 (N): CB 38.820 38.820 39.665 -0.845 RESID 3 (E): N 121.744 121.744 121.357 0.387 RESID 3 (E): HA 4.348 4.348 4.424 -0.076 RESID 3 (E): C 176.060 176.060 176.406 -0.346 RESID 3 (E): CA 56.267 56.267 56.134 0.133 RESID 3 (E): CB 30.187 30.187 30.403 -0.216 RESID 3 (E): H 8.470 8.470 8.500 -0.030 RESID 4 (C): N 119.765 119.765 116.475 3.290 RESID 4 (C): HA 4.797 4.797 4.659 0.138 RESID 4 (C): C 173.263 173.263 175.153 -1.890 RESID 4 (C): CB 42.301 42.301 29.922 12.379 RESID 4 (C): H 8.317 8.317 8.436 -0.119 RESID 5 (I): N 122.940 122.940 122.931 0.009 RESID 5 (I): HA 3.888 3.888 4.029 -0.141 RESID 5 (I): C 173.890 173.890 176.079 -2.189 RESID 5 (I): CA 62.516 62.516 62.222 0.293 RESID 5 (I): CB 39.280 39.280 38.588 0.692 RESID 5 (I): H 8.912 8.912 8.101 0.811 RESID 6 (R): N 125.981 125.981 127.040 -1.059 RESID 6 (R): HA 3.862 3.862 4.232 -0.370 RESID 6 (R): C 174.259 174.259 176.004 -1.745 RESID 6 (R): CA 56.018 56.018 55.877 0.141 RESID 6 (R): CB 31.777 31.777 30.509 1.268 RESID 6 (R): H 7.528 7.528 8.318 -0.790 RESID 7 (K): N 116.267 116.267 123.967 -7.700 RESID 7 (K): HA 3.286 3.286 3.887 -0.601 RESID 7 (K): C 175.417 175.417 176.936 -1.519 RESID 7 (K): CA 58.323 58.323 57.708 0.615 RESID 7 (K): CB 32.671 32.671 32.672 -0.001 RESID 7 (K): H 7.558 7.558 8.425 -0.867 RESID 8 (W): N 115.300 115.300 123.222 -7.922 RESID 8 (W): HA 4.260 4.260 4.261 -0.001 RESID 8 (W): C 175.069 175.069 175.260 -0.191 RESID 8 (W): CA 58.008 58.008 58.011 -0.003 RESID 8 (W): CB 27.687 27.687 26.961 0.726 RESID 8 (W): H 9.357 9.357 8.423 0.934 RESID 9 (L): N 120.240 120.240 120.450 -0.210 RESID 9 (L): HA 4.697 4.697 4.874 -0.177 RESID 9 (L): C 176.636 176.636 175.797 0.839 RESID 9 (L): CB 42.248 42.248 44.184 -1.935 RESID 9 (L): H 7.701 7.701 7.856 -0.155 RESID 10 (S): N 110.077 110.077 110.489 -0.412 RESID 10 (S): HA 4.704 4.704 4.707 -0.003 RESID 10 (S): CB 64.064 64.064 63.944 0.120 RESID 10 (S): H 8.148 8.148 8.007 0.141 RESID 11 (C): N 121.141 121.141 123.339 -2.198 RESID 11 (C): HA 4.870 4.870 4.816 0.054 RESID 11 (C): CB 44.031 44.031 28.025 16.006 RESID 11 (C): H 8.580 8.580 8.656 -0.076 RESID 12 (V): HA 3.565 3.565 3.617 -0.052 RESID 12 (V): CA 65.197 65.197 66.225 -1.028 RESID 12 (V): H 7.776 7.776 8.019 -0.243 RESID 15 (K): N 117.195 117.195 123.041 -5.846 RESID 15 (K): HA 4.359 4.359 4.129 0.230 RESID 15 (K): C 177.505 177.505 177.596 -0.091 RESID 15 (K): CA 59.442 59.442 57.993 1.449 RESID 15 (K): CB 32.571 32.571 32.089 0.482 RESID 15 (K): H 7.936 7.936 8.510 -0.574 RESID 16 (N): N 115.005 115.005 117.505 -2.500 RESID 16 (N): HA 5.075 5.075 4.594 0.481 RESID 16 (N): C 176.707 176.707 174.873 1.834 RESID 16 (N): CA 53.010 53.010 55.055 -2.045 RESID 16 (N): CB 39.169 39.169 38.224 0.945 RESID 16 (N): H 8.644 8.644 8.567 0.077 RESID 17 (D): N 118.040 118.040 117.560 0.480 RESID 17 (D): HA 4.863 4.863 4.824 0.039 RESID 17 (D): C 176.756 176.756 175.747 1.009 RESID 17 (D): CB 41.010 41.010 40.342 0.668 RESID 17 (D): H 7.592 7.592 7.715 -0.123 RESID 18 (C): N 119.499 119.499 117.752 1.747 RESID 18 (C): HA 4.900 4.900 4.234 0.666 RESID 18 (C): C 176.186 176.186 174.299 1.887 RESID 18 (C): CB 38.887 38.887 27.617 11.270 RESID 18 (C): H 8.729 8.729 7.611 1.118 RESID 19 (C): N 120.655 120.655 112.823 7.832 RESID 19 (C): HA 4.415 4.415 4.374 0.041 RESID 19 (C): C 171.719 171.719 172.739 -1.020 RESID 19 (C): CA 54.569 54.569 58.067 -3.498 RESID 19 (C): CB 40.917 40.917 29.742 11.175 RESID 19 (C): H 9.086 9.086 8.022 1.064 RESID 20 (E): N 118.445 118.445 122.496 -4.051 RESID 20 (E): HA 3.931 3.931 4.286 -0.355 RESID 20 (E): C 176.509 176.509 176.775 -0.266 RESID 20 (E): CA 57.820 57.820 57.107 0.713 RESID 20 (E): CB 29.903 29.903 29.601 0.302 RESID 20 (E): H 8.155 8.155 8.784 -0.629 RESID 21 (G): N 113.662 113.662 113.062 0.600 RESID 21 (G): C 172.614 172.614 172.567 0.047 RESID 21 (G): CA 43.531 43.531 43.986 -0.455 RESID 21 (G): H 8.719 8.719 8.675 0.044 RESID 22 (L): N 120.372 120.372 118.397 1.975 RESID 22 (L): HA 5.081 5.081 5.232 -0.151 RESID 22 (L): C 174.927 174.927 175.901 -0.974 RESID 22 (L): CA 52.450 52.450 53.153 -0.703 RESID 22 (L): CB 44.511 44.511 45.836 -1.325 RESID 22 (L): H 7.641 7.641 7.175 0.466 RESID 23 (E): N 117.193 117.193 118.677 -1.484 RESID 23 (E): HA 4.708 4.708 4.684 0.024 RESID 23 (E): C 173.821 173.821 174.475 -0.654 RESID 23 (E): CA 53.332 53.332 54.517 -1.185 RESID 23 (E): CB 32.486 32.486 34.576 -2.090 RESID 23 (E): H 9.299 9.299 8.707 0.592 RESID 24 (C): N 123.260 123.260 120.401 2.859 RESID 24 (C): HA 4.801 4.801 4.454 0.347 RESID 24 (C): CB 40.295 40.295 26.419 13.876 RESID 24 (C): H 8.953 8.953 8.537 0.416 RESID 25 (Y): N 134.523 134.523 128.819 5.704 RESID 25 (Y): HA 4.813 4.813 4.634 0.179 RESID 25 (Y): C 173.768 173.768 174.566 -0.798 RESID 25 (Y): CB 43.346 43.346 41.241 2.105 RESID 25 (Y): H 9.338 9.338 8.116 1.222 RESID 26 (K): N 127.496 127.496 125.346 2.150 RESID 26 (K): HA 4.096 4.096 4.214 -0.118 RESID 26 (K): C 174.360 174.360 175.150 -0.790 RESID 26 (K): CA 55.938 55.938 56.026 -0.088 RESID 26 (K): CB 32.667 32.667 32.346 0.321 RESID 26 (K): H 8.176 8.176 7.461 0.715 RESID 27 (R): N 125.899 125.899 125.880 0.019 RESID 27 (R): HA 4.225 4.225 4.545 -0.320 RESID 27 (R): C 174.385 174.385 175.777 -1.392 RESID 27 (R): CA 55.989 55.989 55.433 0.556 RESID 27 (R): CB 32.009 32.009 32.200 -0.191 RESID 27 (R): H 7.493 7.493 8.475 -0.982 RESID 28 (R): N 121.214 121.214 123.088 -1.874 RESID 28 (R): HA 3.912 3.912 4.360 -0.448 RESID 28 (R): C 176.613 176.613 177.306 -0.693 RESID 28 (R): CA 57.614 57.614 57.176 0.438 RESID 28 (R): CB 29.675 29.675 30.792 -1.117 RESID 28 (R): H 8.519 8.519 8.640 -0.121 RESID 29 (H): N 116.413 116.413 118.595 -2.182 RESID 29 (H): HA 4.480 4.480 4.460 0.020 RESID 29 (H): C 174.166 174.166 175.073 -0.907 RESID 29 (H): CA 56.020 56.020 57.438 -1.418 RESID 29 (H): CB 28.134 28.134 30.201 -2.067 RESID 29 (H): H 8.771 8.771 8.396 0.375 RESID 30 (S): N 113.403 113.403 113.274 0.129 RESID 30 (S): HA 4.469 4.469 4.609 -0.140 RESID 30 (S): C 173.332 173.332 173.360 -0.028 RESID 30 (S): CA 57.257 57.257 57.193 0.064 RESID 30 (S): CB 63.559 63.559 65.047 -1.488 RESID 30 (S): H 7.826 7.826 7.765 0.061 RESID 31 (F): N 118.662 118.662 120.801 -2.139 RESID 31 (F): HA 4.793 4.793 4.514 0.279 RESID 31 (F): CB 40.312 40.312 39.277 1.035 RESID 31 (F): H 7.801 7.801 8.565 -0.764 RESID 32 (E): HA 4.610 4.610 4.400 0.210 RESID 32 (E): CB 30.289 30.289 30.400 -0.111 RESID 33 (V): N 121.027 121.027 115.920 5.107 RESID 33 (V): HA 5.101 5.101 4.638 0.463 RESID 33 (V): C 175.754 175.754 175.061 0.693 RESID 33 (V): CA 58.545 58.545 59.705 -1.160 RESID 33 (V): CB 37.464 37.464 34.833 2.631 RESID 33 (V): H 8.581 8.581 8.089 0.492 RESID 34 (C): N 119.365 119.365 118.853 0.512 RESID 34 (C): HA 5.064 5.064 5.002 0.062 RESID 34 (C): C 174.853 174.853 175.227 -0.374 RESID 34 (C): CA 54.695 54.695 59.626 -4.931 RESID 34 (C): CB 39.974 39.974 25.915 14.059 RESID 34 (C): H 7.968 7.968 8.624 -0.656 RESID 35 (V): N 122.141 122.141 115.921 6.220 RESID 35 (V): HA 4.468 4.468 4.208 0.260 RESID 35 (V): CA 58.030 58.030 57.821 0.209 RESID 35 (V): CB 33.216 33.216 33.937 -0.721 RESID 35 (V): H 9.611 9.611 8.885 0.726 RESID 36 (P): HA 4.398 4.398 4.623 -0.225 RESID 36 (P): C 176.509 176.509 176.641 -0.132 RESID 36 (P): CA 63.320 63.320 62.289 1.031 RESID 36 (P): CB 32.112 32.112 31.919 0.193 RESID 37 (I): N 125.294 125.294 125.538 -0.244 RESID 37 (I): HA 4.131 4.131 4.381 -0.250 RESID 37 (I): CA 59.790 59.790 58.852 0.938 RESID 37 (I): CB 39.566 39.566 37.856 1.710 RESID 37 (I): H 7.927 7.927 7.845 0.082 RESID 38 (P): HA 4.337 4.337 4.547 -0.210 RESID 38 (P): C 177.800 177.800 177.549 0.251 RESID 38 (P): CA 64.094 64.094 63.589 0.505 RESID 38 (P): CB 31.731 31.731 31.974 -0.243 RESID 39 (G): N 112.745 112.745 112.399 0.346 RESID 39 (G): C 174.463 174.463 174.815 -0.352 RESID 39 (G): CA 45.463 45.463 45.207 0.256 RESID 39 (G): H 8.843 8.843 8.494 0.349 RESID 40 (F): N 120.803 120.803 120.216 0.587 RESID 40 (F): HA 4.321 4.321 4.466 -0.145 RESID 40 (F): C 174.706 174.706 174.687 0.019 RESID 40 (F): CA 59.668 59.668 59.184 0.483 RESID 40 (F): CB 39.815 39.815 40.054 -0.239 RESID 40 (F): H 7.762 7.762 7.550 0.212 RESID 41 (C): N 120.807 120.807 120.951 -0.144 RESID 41 (C): HA 4.574 4.574 4.740 -0.166 RESID 41 (C): C 171.732 171.732 171.826 -0.094 RESID 41 (C): CA 53.666 53.666 55.153 -1.487 RESID 41 (C): CB 44.109 44.109 30.951 13.158 RESID 41 (C): H 7.040 7.040 7.336 -0.296 RESID 42 (L): N 119.987 119.987 119.821 0.166 RESID 42 (L): HA 4.272 4.272 4.797 -0.525 RESID 42 (L): C 173.872 173.872 175.979 -2.107 RESID 42 (L): CA 54.003 54.003 53.153 0.850 RESID 42 (L): CB 43.826 43.826 44.329 -0.503 RESID 42 (L): H 8.728 8.728 8.133 0.595 RESID 43 (V): N 115.632 115.632 114.526 1.106 RESID 43 (V): HA 3.808 3.808 4.499 -0.691 RESID 43 (V): C 173.751 173.751 175.957 -2.206 RESID 43 (V): CA 60.258 60.258 60.373 -0.115 RESID 43 (V): CB 32.857 32.857 34.371 -1.514 RESID 43 (V): H 7.192 7.192 8.222 -1.030 RESID 44 (K): N 117.023 117.023 115.668 1.355 RESID 44 (K): HA 3.230 3.230 4.174 -0.944 RESID 44 (K): C 176.385 176.385 175.088 1.297 RESID 44 (K): CA 58.773 58.773 57.843 0.930 RESID 44 (K): CB 32.031 32.031 31.902 0.129 RESID 44 (K): H 7.531 7.531 8.699 -1.168 RESID 45 (W): N 117.377 117.377 117.825 -0.448 RESID 45 (W): HA 4.447 4.447 4.801 -0.354 RESID 45 (W): C 175.675 175.675 175.534 0.141 RESID 45 (W): CA 58.021 58.021 56.372 1.649 RESID 45 (W): CB 27.995 27.995 30.264 -2.269 RESID 45 (W): H 9.364 9.364 7.610 1.754 RESID 46 (K): N 119.913 119.913 119.999 -0.086 RESID 46 (K): HA 4.390 4.390 4.799 -0.409 RESID 46 (K): C 176.776 176.776 176.174 0.602 RESID 46 (K): CA 55.161 55.161 54.721 0.440 RESID 46 (K): CB 33.666 33.666 35.541 -1.875 RESID 46 (K): H 7.985 7.985 7.490 0.495 RESID 47 (Q): N 121.031 121.031 120.124 0.907 RESID 47 (Q): HA 4.879 4.879 4.329 0.550 RESID 47 (Q): C 177.118 177.118 176.828 0.290 RESID 47 (Q): CB 28.555 28.555 29.024 -0.469 RESID 47 (Q): H 8.623 8.623 8.795 -0.172 RESID 48 (C): N 115.456 115.456 119.950 -4.494 RESID 48 (C): HA 4.756 4.756 4.716 0.040 RESID 48 (C): C 173.978 173.978 175.427 -1.449 RESID 48 (C): CB 43.989 43.989 29.250 14.739 RESID 48 (C): H 8.365 8.365 8.545 -0.180 RESID 49 (D): N 123.208 123.208 123.781 -0.573 RESID 49 (D): HA 4.448 4.448 4.353 0.095 RESID 49 (D): C 177.773 177.773 177.351 0.422 RESID 49 (D): CA 56.988 56.988 56.449 0.539 RESID 49 (D): CB 41.080 41.080 40.923 0.157 RESID 49 (D): H 7.839 7.839 7.655 0.184 RESID 50 (G): N 115.583 115.583 115.497 0.086 RESID 50 (G): C 173.522 173.522 175.227 -1.705 RESID 50 (G): CA 46.284 46.284 45.667 0.617 RESID 50 (G): H 9.371 9.371 8.884 0.487 RESID 51 (R): N 122.794 122.794 120.324 2.470 RESID 51 (R): HA 4.658 4.658 4.721 -0.063 RESID 51 (R): C 176.977 176.977 176.265 0.712 RESID 51 (R): CA 54.752 54.752 54.587 0.164 RESID 51 (R): CB 31.083 31.083 29.766 1.317 RESID 51 (R): H 8.199 8.199 7.878 0.321 RESID 52 (E): N 117.957 117.957 117.311 0.646 RESID 52 (E): HA 4.074 4.074 4.099 -0.025 RESID 52 (E): C 178.254 178.254 176.960 1.294 RESID 52 (E): CA 61.230 61.230 59.161 2.069 RESID 52 (E): CB 28.808 28.808 29.591 -0.783 RESID 52 (E): H 8.992 8.992 8.493 0.499 RESID 53 (R): N 116.423 116.423 116.839 -0.416 RESID 53 (R): HA 4.564 4.564 4.454 0.110 RESID 53 (R): C 177.327 177.327 176.412 0.915 RESID 53 (R): CA 55.480 55.480 56.779 -1.298 RESID 53 (R): CB 29.265 29.265 30.349 -1.084 RESID 53 (R): H 8.513 8.513 8.104 0.409 RESID 54 (D): N 118.043 118.043 119.386 -1.343 RESID 54 (D): HA 4.815 4.815 4.509 0.306 RESID 54 (D): C 176.941 176.941 176.583 0.358 RESID 54 (D): CB 40.747 40.747 41.100 -0.353 RESID 54 (D): H 7.933 7.933 8.172 -0.239 RESID 55 (C): N 118.999 118.999 116.910 2.089 RESID 55 (C): HA 4.977 4.977 4.143 0.834 RESID 55 (C): C 175.757 175.757 175.600 0.157 RESID 55 (C): CA 55.989 55.989 60.829 -4.840 RESID 55 (C): CB 38.434 38.434 27.232 11.202 RESID 55 (C): H 8.222 8.222 7.524 0.698 RESID 56 (C): N 121.139 121.139 120.663 0.476 RESID 56 (C): HA 4.334 4.334 4.320 0.014 RESID 56 (C): C 171.957 171.957 175.564 -3.607 RESID 56 (C): CA 54.491 54.491 59.825 -5.334 RESID 56 (C): CB 41.013 41.013 28.388 12.625 RESID 56 (C): H 8.999 8.999 8.211 0.787 RESID 57 (A): N 120.553 120.553 124.166 -3.613 RESID 57 (A): HA 4.073 4.073 4.166 -0.093 RESID 57 (A): C 178.248 178.248 178.362 -0.114 RESID 57 (A): CA 53.764 53.764 53.147 0.617 RESID 57 (A): CB 18.397 18.397 18.597 -0.200 RESID 57 (A): H 8.084 8.084 8.518 -0.433 RESID 58 (G): N 110.247 110.247 112.384 -2.137 RESID 58 (G): C 173.204 173.204 174.386 -1.182 RESID 58 (G): CA 44.758 44.758 44.853 -0.095 RESID 58 (G): H 8.713 8.713 8.574 0.139 RESID 59 (L): N 120.155 120.155 121.389 -1.234 RESID 59 (L): HA 4.966 4.966 4.572 0.394 RESID 59 (L): C 175.349 175.349 176.051 -0.702 RESID 59 (L): CA 52.445 52.445 54.669 -2.224 RESID 59 (L): CB 44.484 44.484 43.482 1.002 RESID 59 (L): H 7.901 7.901 7.399 0.502 RESID 60 (E): N 117.726 117.726 114.673 3.053 RESID 60 (E): HA 4.679 4.679 4.495 0.184 RESID 60 (E): C 174.016 174.016 174.731 -0.715 RESID 60 (E): CB 32.595 32.595 32.282 0.313 RESID 60 (E): H 9.145 9.145 8.122 1.023 RESID 61 (C): N 122.299 122.299 122.769 -0.470 RESID 61 (C): HA 4.846 4.846 4.430 0.416 RESID 61 (C): C 173.374 173.374 174.877 -1.503 RESID 61 (C): CB 39.474 39.474 25.377 14.097 RESID 61 (C): H 9.064 9.064 8.963 0.101 RESID 62 (W): N 135.668 135.668 130.856 4.812 RESID 62 (W): HA 4.898 4.898 4.638 0.260 RESID 62 (W): C 174.430 174.430 174.780 -0.350 RESID 62 (W): CA 56.466 56.466 55.711 0.755 RESID 62 (W): CB 30.985 30.985 30.797 0.188 RESID 62 (W): H 9.434 9.434 8.374 1.060 RESID 63 (K): N 128.624 128.624 127.869 0.755 RESID 63 (K): HA 4.347 4.347 4.345 0.002 RESID 63 (K): C 175.409 175.409 175.543 -0.134 RESID 63 (K): CA 55.621 55.621 55.057 0.564 RESID 63 (K): CB 32.518 32.518 32.313 0.205 RESID 63 (K): H 8.392 8.392 8.544 -0.152 RESID 64 (R): N 125.507 125.507 124.626 0.881 RESID 64 (R): HA 3.935 3.935 4.272 -0.337 RESID 64 (R): C 175.704 175.704 174.620 1.084 RESID 64 (R): CA 55.854 55.854 55.389 0.465 RESID 64 (R): CB 32.496 32.496 32.075 0.421 RESID 64 (R): H 7.877 7.877 8.051 -0.174 RESID 65 (S): N 115.709 115.709 118.104 -2.395 RESID 65 (S): HA 4.306 4.306 4.726 -0.420 RESID 65 (S): C 175.289 175.289 175.283 0.006 RESID 65 (S): CA 58.778 58.778 57.356 1.422 RESID 65 (S): CB 63.667 63.667 64.625 -0.958 RESID 65 (S): H 8.198 8.198 8.222 -0.024 RESID 66 (G): N 110.671 110.671 112.844 -2.173 RESID 66 (G): C 174.634 174.634 175.009 -0.375 RESID 66 (G): CA 46.080 46.080 44.954 1.126 RESID 66 (G): H 8.675 8.675 8.442 0.233 RESID 67 (N): N 118.608 118.608 118.033 0.575 RESID 67 (N): HA 4.662 4.662 4.898 -0.236 RESID 67 (N): C 175.108 175.108 175.716 -0.608 RESID 67 (N): CA 52.755 52.755 54.147 -1.392 RESID 67 (N): CB 38.500 38.500 39.311 -0.811 RESID 67 (N): H 8.374 8.374 8.318 0.056 RESID 68 (K): N 119.218 119.218 118.575 0.643 RESID 68 (K): HA 4.330 4.330 4.410 -0.080 RESID 68 (K): C 176.405 176.405 175.287 1.118 RESID 68 (K): CA 56.407 56.407 55.409 0.998 RESID 68 (K): CB 33.907 33.907 34.307 -0.400 RESID 68 (K): H 7.816 7.816 7.639 0.177 RESID 69 (S): N 115.165 115.165 115.790 -0.625 RESID 69 (S): HA 4.615 4.615 4.323 0.292 RESID 69 (S): C 174.381 174.381 174.072 0.309 RESID 69 (S): CA 57.773 57.773 58.746 -0.973 RESID 69 (S): CB 64.533 64.533 63.735 0.798 RESID 69 (S): H 8.176 8.176 8.294 -0.118 RESID 70 (S): N 121.583 121.583 116.966 4.617 RESID 70 (S): HA 5.011 5.011 4.392 0.619 RESID 70 (S): C 175.256 175.256 174.278 0.978 RESID 70 (S): CA 58.455 58.455 58.921 -0.466 RESID 70 (S): CB 63.987 63.987 63.070 0.917 RESID 70 (S): H 9.539 9.539 8.282 1.257 RESID 71 (V): N 115.977 115.977 117.580 -1.603 RESID 71 (V): HA 5.338 5.338 4.821 0.517 RESID 71 (V): C 176.220 176.220 174.911 1.309 RESID 71 (V): CA 58.655 58.655 58.865 -0.210 RESID 71 (V): CB 37.422 37.422 34.373 3.049 RESID 71 (V): H 8.502 8.502 7.875 0.627 RESID 72 (C): N 120.794 120.794 118.391 2.403 RESID 72 (C): HA 5.025 5.025 5.566 -0.541 RESID 72 (C): C 174.142 174.142 174.545 -0.403 RESID 72 (C): CA 54.465 54.465 58.043 -3.578 RESID 72 (C): CB 38.458 38.458 29.233 9.225 RESID 72 (C): H 8.557 8.557 8.123 0.434 RESID 73 (A): N 130.318 130.318 125.578 4.740 RESID 73 (A): HA 4.460 4.460 4.810 -0.350 RESID 73 (A): CA 49.597 49.597 49.548 0.049 RESID 73 (A): CB 21.534 21.534 20.321 1.213 RESID 73 (A): H 9.629 9.629 8.828 0.801 RESID 74 (P): HA 4.500 4.500 4.503 -0.003 RESID 74 (P): C 176.504 176.504 176.558 -0.054 RESID 74 (P): CA 63.219 63.219 61.993 1.226 RESID 74 (P): CB 31.903 31.903 32.262 -0.359 RESID 75 (I): N 122.019 122.019 114.008 8.011 RESID 75 (I): HA 3.944 3.944 4.025 -0.081 RESID 75 (I): C 175.793 175.793 176.052 -0.259 RESID 75 (I): CA 62.346 62.346 61.686 0.660 RESID 75 (I): CB 38.969 38.969 37.802 1.167 RESID 75 (I): H 7.769 7.769 8.005 -0.236 N HA C CA CB H RESID 3 (E): 0.387 -0.076 -0.346 0.133 -0.216 -0.030 RESID 4 (C): 3.290 0.138 -1.890 ----- 12.379 -0.119 RESID 5 (I): 0.009 -0.141 -2.189 0.293 0.692 0.811 RESID 6 (R): -1.059 -0.370 -1.745 0.141 1.268 -0.790 RESID 7 (K): -7.700 -0.601 -1.519 0.615 -0.001 -0.867 RESID 8 (W): -7.922 -0.001 -0.191 -0.003 0.726 0.934 RESID 9 (L): -0.210 -0.177 0.839 ----- -1.935 -0.155 RESID 10 (S): -0.412 -0.003 ----- ----- 0.120 0.141 RESID 11 (C): -2.198 0.054 ----- ----- 16.006 -0.076 RESID 12 (V): ----- -0.052 ----- -1.028 ----- -0.243 RESID 15 (K): -5.846 0.230 -0.091 1.449 0.482 -0.574 RESID 16 (N): -2.500 0.481 1.834 -2.045 0.945 0.077 RESID 17 (D): 0.480 0.039 1.009 ----- 0.668 -0.123 RESID 18 (C): 1.747 0.666 1.887 ----- 11.270 1.118 RESID 19 (C): 7.832 0.041 -1.020 -3.498 11.175 1.064 RESID 20 (E): -4.051 -0.355 -0.266 0.713 0.302 -0.629 RESID 21 (G): 0.600 ----- 0.047 -0.455 ----- 0.044 RESID 22 (L): 1.975 -0.151 -0.974 -0.703 -1.325 0.466 RESID 23 (E): -1.484 0.024 -0.654 -1.185 -2.090 0.592 RESID 24 (C): 2.859 0.347 ----- ----- 13.876 0.416 RESID 25 (Y): 5.704 0.179 -0.798 ----- 2.105 1.222 RESID 26 (K): 2.150 -0.118 -0.790 -0.088 0.321 0.715 RESID 27 (R): 0.019 -0.320 -1.392 0.556 -0.191 -0.982 RESID 28 (R): -1.874 -0.448 -0.693 0.438 -1.117 -0.121 RESID 29 (H): -2.182 0.020 -0.907 -1.418 -2.067 0.375 RESID 30 (S): 0.129 -0.140 -0.028 0.064 -1.488 0.061 RESID 31 (F): -2.139 0.279 ----- ----- 1.035 -0.764 RESID 32 (E): ----- 0.210 ----- ----- -0.111 ----- RESID 33 (V): 5.107 0.463 0.693 -1.160 2.631 0.492 RESID 34 (C): 0.512 0.062 -0.374 -4.931 14.059 -0.656 RESID 35 (V): 6.220 0.260 ----- 0.209 -0.721 0.726 RESID 36 (P): ----- -0.225 -0.132 1.031 0.193 ----- RESID 37 (I): -0.244 -0.250 ----- 0.938 1.710 0.082 RESID 38 (P): ----- -0.210 0.251 0.505 -0.243 ----- RESID 39 (G): 0.346 ----- -0.352 0.256 ----- 0.349 RESID 40 (F): 0.587 -0.145 0.019 0.483 -0.239 0.212 RESID 41 (C): -0.144 -0.166 -0.094 -1.487 13.158 -0.296 RESID 42 (L): 0.166 -0.525 -2.107 0.850 -0.503 0.595 RESID 43 (V): 1.106 -0.691 -2.206 -0.115 -1.514 -1.030 RESID 44 (K): 1.355 -0.944 1.297 0.930 0.129 -1.168 RESID 45 (W): -0.448 -0.354 0.141 1.649 -2.269 1.754 RESID 46 (K): -0.086 -0.409 0.602 0.440 -1.875 0.495 RESID 47 (Q): 0.907 0.550 0.290 ----- -0.469 -0.172 RESID 48 (C): -4.494 0.040 -1.449 ----- 14.739 -0.180 RESID 49 (D): -0.573 0.095 0.422 0.539 0.157 0.184 RESID 50 (G): 0.086 ----- -1.705 0.617 ----- 0.487 RESID 51 (R): 2.470 -0.063 0.712 0.164 1.317 0.321 RESID 52 (E): 0.646 -0.025 1.294 2.069 -0.783 0.499 RESID 53 (R): -0.416 0.110 0.915 -1.298 -1.084 0.409 RESID 54 (D): -1.343 0.306 0.358 ----- -0.353 -0.239 RESID 55 (C): 2.089 0.834 0.157 -4.840 11.202 0.698 RESID 56 (C): 0.476 0.014 -3.607 -5.334 12.625 0.787 RESID 57 (A): -3.613 -0.093 -0.114 0.617 -0.200 -0.433 RESID 58 (G): -2.137 ----- -1.182 -0.095 ----- 0.139 RESID 59 (L): -1.234 0.394 -0.702 -2.224 1.002 0.502 RESID 60 (E): 3.053 0.184 -0.715 ----- 0.313 1.023 RESID 61 (C): -0.470 0.416 -1.503 ----- 14.097 0.101 RESID 62 (W): 4.812 0.260 -0.350 0.755 0.188 1.060 RESID 63 (K): 0.755 0.002 -0.134 0.564 0.205 -0.152 RESID 64 (R): 0.881 -0.337 1.084 0.465 0.421 -0.174 RESID 65 (S): -2.395 -0.420 0.006 1.422 -0.958 -0.024 RESID 66 (G): -2.173 ----- -0.375 1.126 ----- 0.233 RESID 67 (N): 0.575 -0.236 -0.608 -1.392 -0.811 0.056 RESID 68 (K): 0.643 -0.080 1.118 0.998 -0.400 0.177 RESID 69 (S): -0.625 0.292 0.309 -0.973 0.798 -0.118 RESID 70 (S): 4.617 0.619 0.978 -0.466 0.917 1.257 RESID 71 (V): -1.603 0.517 1.309 -0.210 3.049 0.627 RESID 72 (C): 2.403 -0.541 -0.403 -3.578 9.225 0.434 RESID 73 (A): 4.740 -0.350 ----- 0.049 1.213 0.801 RESID 74 (P): ----- -0.003 -0.054 1.226 -0.359 ----- RESID 75 (I): 8.011 -0.081 -0.259 0.660 1.167 -0.236 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 66 Average Difference: -0.275 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 77 Average Difference: -0.024 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 63 Average Difference: 0.251 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.622 ppm Count: 56 Average Difference: 0.278 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 5.616 ppm Count: 66 Average Difference: -2.329 +/- 5.149 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 67 Average Difference: -0.182 +/- 0.598 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 5.108 -0.397 RESID 2 (N): C 174.785 174.785 174.130 0.655 RESID 2 (N): CB 38.820 38.820 39.834 -1.014 RESID 3 (E): N 121.744 121.744 120.578 1.166 RESID 3 (E): HA 4.348 4.348 4.467 -0.119 RESID 3 (E): C 176.060 176.060 176.005 0.055 RESID 3 (E): CA 56.267 56.267 56.399 -0.132 RESID 3 (E): CB 30.187 30.187 30.348 -0.161 RESID 3 (E): H 8.470 8.470 8.630 -0.160 RESID 4 (C): N 119.765 119.765 116.117 3.648 RESID 4 (C): HA 4.797 4.797 4.793 0.004 RESID 4 (C): C 173.263 173.263 174.969 -1.706 RESID 4 (C): CB 42.301 42.301 30.156 12.145 RESID 4 (C): H 8.317 8.317 8.405 -0.088 RESID 5 (I): N 122.940 122.940 122.966 -0.026 RESID 5 (I): HA 3.888 3.888 4.099 -0.211 RESID 5 (I): C 173.890 173.890 176.056 -2.166 RESID 5 (I): CA 62.516 62.516 61.835 0.681 RESID 5 (I): CB 39.280 39.280 38.918 0.362 RESID 5 (I): H 8.912 8.912 8.107 0.805 RESID 6 (R): N 125.981 125.981 126.281 -0.300 RESID 6 (R): HA 3.862 3.862 4.294 -0.432 RESID 6 (R): C 174.259 174.259 175.763 -1.504 RESID 6 (R): CA 56.018 56.018 55.907 0.111 RESID 6 (R): CB 31.777 31.777 30.692 1.085 RESID 6 (R): H 7.528 7.528 8.280 -0.752 RESID 7 (K): N 116.267 116.267 123.071 -6.804 RESID 7 (K): HA 3.286 3.286 3.846 -0.560 RESID 7 (K): C 175.417 175.417 177.008 -1.591 RESID 7 (K): CA 58.323 58.323 57.732 0.591 RESID 7 (K): CB 32.671 32.671 32.670 0.001 RESID 7 (K): H 7.558 7.558 8.362 -0.804 RESID 8 (W): N 115.300 115.300 122.321 -7.021 RESID 8 (W): HA 4.260 4.260 4.336 -0.076 RESID 8 (W): C 175.069 175.069 175.680 -0.611 RESID 8 (W): CA 58.008 58.008 57.944 0.064 RESID 8 (W): CB 27.687 27.687 27.099 0.588 RESID 8 (W): H 9.357 9.357 8.030 1.327 RESID 9 (L): N 120.240 120.240 121.379 -1.139 RESID 9 (L): HA 4.697 4.697 4.667 0.030 RESID 9 (L): C 176.636 176.636 176.115 0.521 RESID 9 (L): CB 42.248 42.248 44.007 -1.759 RESID 9 (L): H 7.701 7.701 7.962 -0.261 RESID 10 (S): N 110.077 110.077 110.599 -0.522 RESID 10 (S): HA 4.704 4.704 4.631 0.073 RESID 10 (S): CB 64.064 64.064 63.834 0.230 RESID 10 (S): H 8.148 8.148 7.952 0.196 RESID 11 (C): N 121.141 121.141 124.113 -2.972 RESID 11 (C): HA 4.870 4.870 4.780 0.090 RESID 11 (C): CB 44.031 44.031 27.367 16.664 RESID 11 (C): H 8.580 8.580 8.572 0.008 RESID 12 (V): HA 3.565 3.565 3.842 -0.277 RESID 12 (V): CA 65.197 65.197 65.290 -0.093 RESID 12 (V): H 7.776 7.776 8.156 -0.380 RESID 15 (K): N 117.195 117.195 120.459 -3.264 RESID 15 (K): HA 4.359 4.359 4.072 0.287 RESID 15 (K): C 177.505 177.505 177.264 0.241 RESID 15 (K): CA 59.442 59.442 58.148 1.294 RESID 15 (K): CB 32.571 32.571 32.240 0.331 RESID 15 (K): H 7.936 7.936 8.607 -0.671 RESID 16 (N): N 115.005 115.005 117.969 -2.964 RESID 16 (N): HA 5.075 5.075 4.640 0.435 RESID 16 (N): C 176.707 176.707 174.854 1.853 RESID 16 (N): CA 53.010 53.010 54.070 -1.060 RESID 16 (N): CB 39.169 39.169 38.705 0.464 RESID 16 (N): H 8.644 8.644 8.287 0.357 RESID 17 (D): N 118.040 118.040 119.107 -1.067 RESID 17 (D): HA 4.863 4.863 4.916 -0.053 RESID 17 (D): C 176.756 176.756 175.643 1.113 RESID 17 (D): CB 41.010 41.010 41.838 -0.828 RESID 17 (D): H 7.592 7.592 7.610 -0.018 RESID 18 (C): N 119.499 119.499 117.858 1.641 RESID 18 (C): HA 4.900 4.900 4.165 0.735 RESID 18 (C): C 176.186 176.186 174.555 1.631 RESID 18 (C): CB 38.887 38.887 27.260 11.627 RESID 18 (C): H 8.729 8.729 8.106 0.623 RESID 19 (C): N 120.655 120.655 112.976 7.679 RESID 19 (C): HA 4.415 4.415 4.380 0.035 RESID 19 (C): C 171.719 171.719 172.823 -1.104 RESID 19 (C): CA 54.569 54.569 58.059 -3.490 RESID 19 (C): CB 40.917 40.917 29.470 11.447 RESID 19 (C): H 9.086 9.086 8.122 0.964 RESID 20 (E): N 118.445 118.445 123.069 -4.624 RESID 20 (E): HA 3.931 3.931 4.350 -0.419 RESID 20 (E): C 176.509 176.509 176.545 -0.036 RESID 20 (E): CA 57.820 57.820 56.716 1.104 RESID 20 (E): CB 29.903 29.903 29.839 0.064 RESID 20 (E): H 8.155 8.155 8.891 -0.736 RESID 21 (G): N 113.662 113.662 113.394 0.268 RESID 21 (G): C 172.614 172.614 172.702 -0.088 RESID 21 (G): CA 43.531 43.531 44.251 -0.720 RESID 21 (G): H 8.719 8.719 8.559 0.160 RESID 22 (L): N 120.372 120.372 119.419 0.953 RESID 22 (L): HA 5.081 5.081 5.022 0.059 RESID 22 (L): C 174.927 174.927 175.806 -0.879 RESID 22 (L): CA 52.450 52.450 53.093 -0.643 RESID 22 (L): CB 44.511 44.511 45.348 -0.837 RESID 22 (L): H 7.641 7.641 7.020 0.621 RESID 23 (E): N 117.193 117.193 117.850 -0.657 RESID 23 (E): HA 4.708 4.708 4.634 0.074 RESID 23 (E): C 173.821 173.821 174.401 -0.580 RESID 23 (E): CA 53.332 53.332 54.080 -0.748 RESID 23 (E): CB 32.486 32.486 33.020 -0.534 RESID 23 (E): H 9.299 9.299 8.802 0.497 RESID 24 (C): N 123.260 123.260 121.217 2.043 RESID 24 (C): HA 4.801 4.801 4.469 0.332 RESID 24 (C): CB 40.295 40.295 26.450 13.845 RESID 24 (C): H 8.953 8.953 8.846 0.107 RESID 25 (Y): N 134.523 134.523 128.173 6.350 RESID 25 (Y): HA 4.813 4.813 4.670 0.143 RESID 25 (Y): C 173.768 173.768 174.505 -0.737 RESID 25 (Y): CB 43.346 43.346 41.465 1.881 RESID 25 (Y): H 9.338 9.338 8.428 0.910 RESID 26 (K): N 127.496 127.496 121.572 5.924 RESID 26 (K): HA 4.096 4.096 4.411 -0.315 RESID 26 (K): C 174.360 174.360 175.621 -1.261 RESID 26 (K): CA 55.938 55.938 54.943 0.995 RESID 26 (K): CB 32.667 32.667 33.288 -0.622 RESID 26 (K): H 8.176 8.176 7.394 0.782 RESID 27 (R): N 125.899 125.899 126.703 -0.804 RESID 27 (R): HA 4.225 4.225 4.514 -0.289 RESID 27 (R): C 174.385 174.385 174.833 -0.448 RESID 27 (R): CA 55.989 55.989 56.147 -0.158 RESID 27 (R): CB 32.009 32.009 32.803 -0.794 RESID 27 (R): H 7.493 7.493 8.972 -1.479 RESID 28 (R): N 121.214 121.214 122.278 -1.064 RESID 28 (R): HA 3.912 3.912 4.448 -0.536 RESID 28 (R): C 176.613 176.613 177.296 -0.683 RESID 28 (R): CA 57.614 57.614 56.355 1.259 RESID 28 (R): CB 29.675 29.675 30.818 -1.143 RESID 28 (R): H 8.519 8.519 8.639 -0.120 RESID 29 (H): N 116.413 116.413 118.698 -2.285 RESID 29 (H): HA 4.480 4.480 4.438 0.042 RESID 29 (H): C 174.166 174.166 175.507 -1.341 RESID 29 (H): CA 56.020 56.020 58.088 -2.068 RESID 29 (H): CB 28.134 28.134 30.150 -2.016 RESID 29 (H): H 8.771 8.771 8.305 0.466 RESID 30 (S): N 113.403 113.403 113.648 -0.245 RESID 30 (S): HA 4.469 4.469 4.684 -0.215 RESID 30 (S): C 173.332 173.332 173.927 -0.595 RESID 30 (S): CA 57.257 57.257 57.231 0.026 RESID 30 (S): CB 63.559 63.559 64.222 -0.663 RESID 30 (S): H 7.826 7.826 7.909 -0.083 RESID 31 (F): N 118.662 118.662 121.705 -3.043 RESID 31 (F): HA 4.793 4.793 4.547 0.246 RESID 31 (F): CB 40.312 40.312 39.281 1.031 RESID 31 (F): H 7.801 7.801 8.611 -0.810 RESID 32 (E): HA 4.610 4.610 4.512 0.098 RESID 32 (E): CB 30.289 30.289 31.494 -1.205 RESID 33 (V): N 121.027 121.027 116.686 4.341 RESID 33 (V): HA 5.101 5.101 4.632 0.469 RESID 33 (V): C 175.754 175.754 175.147 0.607 RESID 33 (V): CA 58.545 58.545 59.526 -0.981 RESID 33 (V): CB 37.464 37.464 34.684 2.780 RESID 33 (V): H 8.581 8.581 8.134 0.447 RESID 34 (C): N 119.365 119.365 119.624 -0.259 RESID 34 (C): HA 5.064 5.064 4.670 0.394 RESID 34 (C): C 174.853 174.853 175.033 -0.180 RESID 34 (C): CA 54.695 54.695 60.209 -5.514 RESID 34 (C): CB 39.974 39.974 25.310 14.664 RESID 34 (C): H 7.968 7.968 8.693 -0.725 RESID 35 (V): N 122.141 122.141 118.292 3.849 RESID 35 (V): HA 4.468 4.468 4.299 0.169 RESID 35 (V): CA 58.030 58.030 57.849 0.181 RESID 35 (V): CB 33.216 33.216 33.280 -0.064 RESID 35 (V): H 9.611 9.611 8.904 0.707 RESID 36 (P): HA 4.398 4.398 4.529 -0.131 RESID 36 (P): C 176.509 176.509 176.576 -0.067 RESID 36 (P): CA 63.320 63.320 62.575 0.745 RESID 36 (P): CB 32.112 32.112 31.936 0.176 RESID 37 (I): N 125.294 125.294 126.005 -0.711 RESID 37 (I): HA 4.131 4.131 4.473 -0.342 RESID 37 (I): CA 59.790 59.790 59.072 0.718 RESID 37 (I): CB 39.566 39.566 38.529 1.037 RESID 37 (I): H 7.927 7.927 8.228 -0.301 RESID 38 (P): HA 4.337 4.337 4.543 -0.206 RESID 38 (P): C 177.800 177.800 177.537 0.263 RESID 38 (P): CA 64.094 64.094 63.613 0.481 RESID 38 (P): CB 31.731 31.731 31.901 -0.171 RESID 39 (G): N 112.745 112.745 112.659 0.086 RESID 39 (G): C 174.463 174.463 174.814 -0.351 RESID 39 (G): CA 45.463 45.463 45.148 0.316 RESID 39 (G): H 8.843 8.843 8.498 0.345 RESID 40 (F): N 120.803 120.803 120.320 0.483 RESID 40 (F): HA 4.321 4.321 4.435 -0.114 RESID 40 (F): C 174.706 174.706 174.683 0.023 RESID 40 (F): CA 59.668 59.668 59.251 0.417 RESID 40 (F): CB 39.815 39.815 40.016 -0.201 RESID 40 (F): H 7.762 7.762 7.560 0.202 RESID 41 (C): N 120.807 120.807 120.973 -0.166 RESID 41 (C): HA 4.574 4.574 4.664 -0.090 RESID 41 (C): C 171.732 171.732 171.832 -0.100 RESID 41 (C): CA 53.666 53.666 54.940 -1.274 RESID 41 (C): CB 44.109 44.109 30.951 13.158 RESID 41 (C): H 7.040 7.040 7.336 -0.296 RESID 42 (L): N 119.987 119.987 118.953 1.034 RESID 42 (L): HA 4.272 4.272 4.865 -0.593 RESID 42 (L): C 173.872 173.872 176.164 -2.292 RESID 42 (L): CA 54.003 54.003 53.439 0.564 RESID 42 (L): CB 43.826 43.826 45.055 -1.229 RESID 42 (L): H 8.728 8.728 8.133 0.595 RESID 43 (V): N 115.632 115.632 115.623 0.009 RESID 43 (V): HA 3.808 3.808 4.406 -0.598 RESID 43 (V): C 173.751 173.751 175.741 -1.990 RESID 43 (V): CA 60.258 60.258 60.376 -0.118 RESID 43 (V): CB 32.857 32.857 33.854 -0.997 RESID 43 (V): H 7.192 7.192 8.073 -0.881 RESID 44 (K): N 117.023 117.023 117.458 -0.435 RESID 44 (K): HA 3.230 3.230 4.154 -0.924 RESID 44 (K): C 176.385 176.385 175.380 1.005 RESID 44 (K): CA 58.773 58.773 58.203 0.570 RESID 44 (K): CB 32.031 32.031 31.678 0.353 RESID 44 (K): H 7.531 7.531 8.532 -1.001 RESID 45 (W): N 117.377 117.377 118.460 -1.083 RESID 45 (W): HA 4.447 4.447 4.794 -0.347 RESID 45 (W): C 175.675 175.675 174.990 0.685 RESID 45 (W): CA 58.021 58.021 56.105 1.915 RESID 45 (W): CB 27.995 27.995 30.669 -2.674 RESID 45 (W): H 9.364 9.364 7.625 1.739 RESID 46 (K): N 119.913 119.913 119.958 -0.045 RESID 46 (K): HA 4.390 4.390 4.813 -0.423 RESID 46 (K): C 176.776 176.776 176.063 0.713 RESID 46 (K): CA 55.161 55.161 54.696 0.465 RESID 46 (K): CB 33.666 33.666 35.670 -2.004 RESID 46 (K): H 7.985 7.985 7.475 0.510 RESID 47 (Q): N 121.031 121.031 120.407 0.624 RESID 47 (Q): HA 4.879 4.879 4.334 0.545 RESID 47 (Q): C 177.118 177.118 176.788 0.330 RESID 47 (Q): CB 28.555 28.555 28.910 -0.354 RESID 47 (Q): H 8.623 8.623 8.763 -0.140 RESID 48 (C): N 115.456 115.456 120.730 -5.274 RESID 48 (C): HA 4.756 4.756 4.667 0.089 RESID 48 (C): C 173.978 173.978 175.556 -1.578 RESID 48 (C): CB 43.989 43.989 28.983 15.006 RESID 48 (C): H 8.365 8.365 8.455 -0.090 RESID 49 (D): N 123.208 123.208 123.475 -0.267 RESID 49 (D): HA 4.448 4.448 4.415 0.033 RESID 49 (D): C 177.773 177.773 177.093 0.680 RESID 49 (D): CA 56.988 56.988 56.294 0.694 RESID 49 (D): CB 41.080 41.080 41.100 -0.020 RESID 49 (D): H 7.839 7.839 7.657 0.182 RESID 50 (G): N 115.583 115.583 115.409 0.174 RESID 50 (G): C 173.522 173.522 175.067 -1.545 RESID 50 (G): CA 46.284 46.284 46.055 0.229 RESID 50 (G): H 9.371 9.371 9.114 0.257 RESID 51 (R): N 122.794 122.794 122.131 0.663 RESID 51 (R): HA 4.658 4.658 4.613 0.045 RESID 51 (R): C 176.977 176.977 176.828 0.149 RESID 51 (R): CA 54.752 54.752 54.661 0.090 RESID 51 (R): CB 31.083 31.083 29.888 1.195 RESID 51 (R): H 8.199 8.199 7.980 0.219 RESID 52 (E): N 117.957 117.957 118.585 -0.628 RESID 52 (E): HA 4.074 4.074 4.070 0.004 RESID 52 (E): C 178.254 178.254 176.336 1.918 RESID 52 (E): CA 61.230 61.230 58.598 2.632 RESID 52 (E): CB 28.808 28.808 29.122 -0.314 RESID 52 (E): H 8.992 8.992 8.704 0.288 RESID 53 (R): N 116.423 116.423 114.873 1.550 RESID 53 (R): HA 4.564 4.564 4.585 -0.021 RESID 53 (R): C 177.327 177.327 175.510 1.817 RESID 53 (R): CA 55.480 55.480 55.721 -0.241 RESID 53 (R): CB 29.265 29.265 30.050 -0.785 RESID 53 (R): H 8.513 8.513 7.796 0.717 RESID 54 (D): N 118.043 118.043 120.694 -2.651 RESID 54 (D): HA 4.815 4.815 4.816 -0.001 RESID 54 (D): C 176.941 176.941 175.259 1.682 RESID 54 (D): CB 40.747 40.747 43.601 -2.854 RESID 54 (D): H 7.933 7.933 7.956 -0.023 RESID 55 (C): N 118.999 118.999 118.250 0.749 RESID 55 (C): HA 4.977 4.977 4.161 0.816 RESID 55 (C): C 175.757 175.757 175.410 0.347 RESID 55 (C): CA 55.989 55.989 60.971 -4.982 RESID 55 (C): CB 38.434 38.434 27.260 11.174 RESID 55 (C): H 8.222 8.222 7.570 0.652 RESID 56 (C): N 121.139 121.139 120.079 1.060 RESID 56 (C): HA 4.334 4.334 4.306 0.028 RESID 56 (C): C 171.957 171.957 175.580 -3.623 RESID 56 (C): CA 54.491 54.491 59.856 -5.365 RESID 56 (C): CB 41.013 41.013 28.325 12.688 RESID 56 (C): H 8.999 8.999 8.088 0.911 RESID 57 (A): N 120.553 120.553 124.558 -4.005 RESID 57 (A): HA 4.073 4.073 4.129 -0.056 RESID 57 (A): C 178.248 178.248 178.289 -0.041 RESID 57 (A): CA 53.764 53.764 53.237 0.527 RESID 57 (A): CB 18.397 18.397 18.410 -0.013 RESID 57 (A): H 8.084 8.084 8.539 -0.455 RESID 58 (G): N 110.247 110.247 111.631 -1.384 RESID 58 (G): C 173.204 173.204 173.946 -0.742 RESID 58 (G): CA 44.758 44.758 44.763 -0.005 RESID 58 (G): H 8.713 8.713 8.580 0.133 RESID 59 (L): N 120.155 120.155 121.525 -1.370 RESID 59 (L): HA 4.966 4.966 4.560 0.406 RESID 59 (L): C 175.349 175.349 176.035 -0.686 RESID 59 (L): CA 52.445 52.445 54.707 -2.262 RESID 59 (L): CB 44.484 44.484 43.429 1.055 RESID 59 (L): H 7.901 7.901 7.352 0.549 RESID 60 (E): N 117.726 117.726 114.724 3.002 RESID 60 (E): HA 4.679 4.679 4.513 0.166 RESID 60 (E): C 174.016 174.016 174.644 -0.628 RESID 60 (E): CB 32.595 32.595 32.313 0.282 RESID 60 (E): H 9.145 9.145 8.134 1.011 RESID 61 (C): N 122.299 122.299 121.979 0.320 RESID 61 (C): HA 4.846 4.846 4.520 0.326 RESID 61 (C): C 173.374 173.374 175.171 -1.797 RESID 61 (C): CB 39.474 39.474 25.492 13.982 RESID 61 (C): H 9.064 9.064 9.024 0.040 RESID 62 (W): N 135.668 135.668 130.891 4.777 RESID 62 (W): HA 4.898 4.898 4.594 0.304 RESID 62 (W): C 174.430 174.430 174.499 -0.069 RESID 62 (W): CA 56.466 56.466 55.711 0.755 RESID 62 (W): CB 30.985 30.985 30.744 0.241 RESID 62 (W): H 9.434 9.434 8.524 0.910 RESID 63 (K): N 128.624 128.624 128.431 0.193 RESID 63 (K): HA 4.347 4.347 4.408 -0.061 RESID 63 (K): C 175.409 175.409 175.716 -0.307 RESID 63 (K): CA 55.621 55.621 55.185 0.436 RESID 63 (K): CB 32.518 32.518 32.645 -0.127 RESID 63 (K): H 8.392 8.392 8.651 -0.259 RESID 64 (R): N 125.507 125.507 124.915 0.592 RESID 64 (R): HA 3.935 3.935 4.401 -0.466 RESID 64 (R): C 175.704 175.704 174.975 0.729 RESID 64 (R): CA 55.854 55.854 55.302 0.552 RESID 64 (R): CB 32.496 32.496 32.469 0.027 RESID 64 (R): H 7.877 7.877 8.136 -0.259 RESID 65 (S): N 115.709 115.709 118.371 -2.662 RESID 65 (S): HA 4.306 4.306 4.775 -0.469 RESID 65 (S): C 175.289 175.289 175.163 0.126 RESID 65 (S): CA 58.778 58.778 57.474 1.304 RESID 65 (S): CB 63.667 63.667 64.864 -1.197 RESID 65 (S): H 8.198 8.198 8.297 -0.099 RESID 66 (G): N 110.671 110.671 112.734 -2.063 RESID 66 (G): C 174.634 174.634 174.834 -0.200 RESID 66 (G): CA 46.080 46.080 45.017 1.063 RESID 66 (G): H 8.675 8.675 8.682 -0.007 RESID 67 (N): N 118.608 118.608 117.296 1.312 RESID 67 (N): HA 4.662 4.662 4.931 -0.269 RESID 67 (N): C 175.108 175.108 175.774 -0.666 RESID 67 (N): CA 52.755 52.755 54.145 -1.390 RESID 67 (N): CB 38.500 38.500 39.289 -0.789 RESID 67 (N): H 8.374 8.374 8.254 0.120 RESID 68 (K): N 119.218 119.218 118.234 0.984 RESID 68 (K): HA 4.330 4.330 4.386 -0.056 RESID 68 (K): C 176.405 176.405 175.110 1.295 RESID 68 (K): CA 56.407 56.407 55.416 0.991 RESID 68 (K): CB 33.907 33.907 34.663 -0.756 RESID 68 (K): H 7.816 7.816 7.694 0.122 RESID 69 (S): N 115.165 115.165 115.776 -0.611 RESID 69 (S): HA 4.615 4.615 4.327 0.288 RESID 69 (S): C 174.381 174.381 174.011 0.370 RESID 69 (S): CA 57.773 57.773 58.715 -0.943 RESID 69 (S): CB 64.533 64.533 63.715 0.818 RESID 69 (S): H 8.176 8.176 8.291 -0.115 RESID 70 (S): N 121.583 121.583 116.916 4.667 RESID 70 (S): HA 5.011 5.011 4.389 0.622 RESID 70 (S): C 175.256 175.256 174.401 0.855 RESID 70 (S): CA 58.455 58.455 58.781 -0.326 RESID 70 (S): CB 63.987 63.987 63.208 0.779 RESID 70 (S): H 9.539 9.539 8.269 1.270 RESID 71 (V): N 115.977 115.977 119.631 -3.654 RESID 71 (V): HA 5.338 5.338 4.778 0.560 RESID 71 (V): C 176.220 176.220 175.094 1.126 RESID 71 (V): CA 58.655 58.655 59.707 -1.052 RESID 71 (V): CB 37.422 37.422 34.732 2.690 RESID 71 (V): H 8.502 8.502 7.817 0.685 RESID 72 (C): N 120.794 120.794 118.856 1.938 RESID 72 (C): HA 5.025 5.025 5.491 -0.466 RESID 72 (C): C 174.142 174.142 174.685 -0.543 RESID 72 (C): CA 54.465 54.465 57.980 -3.515 RESID 72 (C): CB 38.458 38.458 28.833 9.625 RESID 72 (C): H 8.557 8.557 8.079 0.478 RESID 73 (A): N 130.318 130.318 125.856 4.462 RESID 73 (A): HA 4.460 4.460 4.783 -0.323 RESID 73 (A): CA 49.597 49.597 49.505 0.092 RESID 73 (A): CB 21.534 21.534 20.340 1.194 RESID 73 (A): H 9.629 9.629 8.707 0.922 RESID 74 (P): HA 4.500 4.500 4.533 -0.033 RESID 74 (P): C 176.504 176.504 177.104 -0.600 RESID 74 (P): CA 63.219 63.219 62.276 0.943 RESID 74 (P): CB 31.903 31.903 32.453 -0.549 RESID 75 (I): N 122.019 122.019 114.902 7.117 RESID 75 (I): HA 3.944 3.944 3.924 0.020 RESID 75 (I): C 175.793 175.793 175.367 0.426 RESID 75 (I): CA 62.346 62.346 62.714 -0.368 RESID 75 (I): CB 38.969 38.969 37.595 1.374 RESID 75 (I): H 7.769 7.769 7.815 -0.046 N HA C CA CB H RESID 3 (E): 1.166 -0.119 0.055 -0.132 -0.161 -0.160 RESID 4 (C): 3.648 0.004 -1.706 ----- 12.145 -0.088 RESID 5 (I): -0.026 -0.211 -2.166 0.681 0.362 0.805 RESID 6 (R): -0.300 -0.432 -1.504 0.111 1.085 -0.752 RESID 7 (K): -6.804 -0.560 -1.591 0.591 0.001 -0.804 RESID 8 (W): -7.021 -0.076 -0.611 0.064 0.588 1.327 RESID 9 (L): -1.139 0.030 0.521 ----- -1.759 -0.261 RESID 10 (S): -0.522 0.073 ----- ----- 0.230 0.196 RESID 11 (C): -2.972 0.090 ----- ----- 16.664 0.008 RESID 12 (V): ----- -0.277 ----- -0.093 ----- -0.380 RESID 15 (K): -3.264 0.287 0.241 1.294 0.331 -0.671 RESID 16 (N): -2.964 0.435 1.853 -1.060 0.464 0.357 RESID 17 (D): -1.067 -0.053 1.113 ----- -0.828 -0.018 RESID 18 (C): 1.641 0.735 1.631 ----- 11.627 0.623 RESID 19 (C): 7.679 0.035 -1.104 -3.490 11.447 0.964 RESID 20 (E): -4.624 -0.419 -0.036 1.104 0.064 -0.736 RESID 21 (G): 0.268 ----- -0.088 -0.720 ----- 0.160 RESID 22 (L): 0.953 0.059 -0.879 -0.643 -0.837 0.621 RESID 23 (E): -0.657 0.074 -0.580 -0.748 -0.534 0.497 RESID 24 (C): 2.043 0.332 ----- ----- 13.845 0.107 RESID 25 (Y): 6.350 0.143 -0.737 ----- 1.881 0.910 RESID 26 (K): 5.924 -0.315 -1.261 0.995 -0.622 0.782 RESID 27 (R): -0.804 -0.289 -0.448 -0.158 -0.794 -1.479 RESID 28 (R): -1.064 -0.536 -0.683 1.259 -1.143 -0.120 RESID 29 (H): -2.285 0.042 -1.341 -2.068 -2.016 0.466 RESID 30 (S): -0.245 -0.215 -0.595 0.026 -0.663 -0.083 RESID 31 (F): -3.043 0.246 ----- ----- 1.031 -0.810 RESID 32 (E): ----- 0.098 ----- ----- -1.205 ----- RESID 33 (V): 4.341 0.469 0.607 -0.981 2.780 0.447 RESID 34 (C): -0.259 0.394 -0.180 -5.514 14.664 -0.725 RESID 35 (V): 3.849 0.169 ----- 0.181 -0.064 0.707 RESID 36 (P): ----- -0.131 -0.067 0.745 0.176 ----- RESID 37 (I): -0.711 -0.342 ----- 0.718 1.037 -0.301 RESID 38 (P): ----- -0.206 0.263 0.481 -0.171 ----- RESID 39 (G): 0.086 ----- -0.351 0.316 ----- 0.345 RESID 40 (F): 0.483 -0.114 0.023 0.417 -0.201 0.202 RESID 41 (C): -0.166 -0.090 -0.100 -1.274 13.158 -0.296 RESID 42 (L): 1.034 -0.593 -2.292 0.564 -1.229 0.595 RESID 43 (V): 0.009 -0.598 -1.990 -0.118 -0.997 -0.881 RESID 44 (K): -0.435 -0.924 1.005 0.570 0.353 -1.001 RESID 45 (W): -1.083 -0.347 0.685 1.915 -2.674 1.739 RESID 46 (K): -0.045 -0.423 0.713 0.465 -2.004 0.510 RESID 47 (Q): 0.624 0.545 0.330 ----- -0.354 -0.140 RESID 48 (C): -5.274 0.089 -1.578 ----- 15.006 -0.090 RESID 49 (D): -0.267 0.033 0.680 0.694 -0.020 0.182 RESID 50 (G): 0.174 ----- -1.545 0.229 ----- 0.257 RESID 51 (R): 0.663 0.045 0.149 0.090 1.195 0.219 RESID 52 (E): -0.628 0.004 1.918 2.632 -0.314 0.288 RESID 53 (R): 1.550 -0.021 1.817 -0.241 -0.785 0.717 RESID 54 (D): -2.651 -0.001 1.682 ----- -2.854 -0.023 RESID 55 (C): 0.749 0.816 0.347 -4.982 11.174 0.652 RESID 56 (C): 1.060 0.028 -3.623 -5.365 12.688 0.911 RESID 57 (A): -4.005 -0.056 -0.041 0.527 -0.013 -0.455 RESID 58 (G): -1.384 ----- -0.742 -0.005 ----- 0.133 RESID 59 (L): -1.370 0.406 -0.686 -2.262 1.055 0.549 RESID 60 (E): 3.002 0.166 -0.628 ----- 0.282 1.011 RESID 61 (C): 0.320 0.326 -1.797 ----- 13.982 0.040 RESID 62 (W): 4.777 0.304 -0.069 0.755 0.241 0.910 RESID 63 (K): 0.193 -0.061 -0.307 0.436 -0.127 -0.259 RESID 64 (R): 0.592 -0.466 0.729 0.552 0.027 -0.259 RESID 65 (S): -2.662 -0.469 0.126 1.304 -1.197 -0.099 RESID 66 (G): -2.063 ----- -0.200 1.063 ----- -0.007 RESID 67 (N): 1.312 -0.269 -0.666 -1.390 -0.789 0.120 RESID 68 (K): 0.984 -0.056 1.295 0.991 -0.756 0.122 RESID 69 (S): -0.611 0.288 0.370 -0.943 0.818 -0.115 RESID 70 (S): 4.667 0.622 0.855 -0.326 0.779 1.270 RESID 71 (V): -3.654 0.560 1.126 -1.052 2.690 0.685 RESID 72 (C): 1.938 -0.466 -0.543 -3.515 9.625 0.478 RESID 73 (A): 4.462 -0.323 ----- 0.092 1.194 0.922 RESID 74 (P): ----- -0.033 -0.600 0.943 -0.549 ----- RESID 75 (I): 7.117 0.020 0.426 -0.368 1.374 -0.046 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 66 Average Difference: -0.115 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 77 Average Difference: -0.014 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 63 Average Difference: 0.192 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.655 ppm Count: 56 Average Difference: 0.261 +/- 1.649 ppm DATA CS_STAT_INFO CB RMS: 5.695 ppm Count: 66 Average Difference: -2.263 +/- 5.266 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 67 Average Difference: -0.161 +/- 0.610 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.957 -0.246 RESID 2 (N): C 174.785 174.785 173.604 1.181 RESID 2 (N): CB 38.820 38.820 39.799 -0.979 RESID 3 (E): N 121.744 121.744 120.285 1.459 RESID 3 (E): HA 4.348 4.348 4.442 -0.095 RESID 3 (E): C 176.060 176.060 175.764 0.296 RESID 3 (E): CA 56.267 56.267 56.535 -0.269 RESID 3 (E): CB 30.187 30.187 30.403 -0.216 RESID 3 (E): H 8.470 8.470 8.758 -0.288 RESID 4 (C): N 119.765 119.765 115.896 3.869 RESID 4 (C): HA 4.797 4.797 4.726 0.071 RESID 4 (C): C 173.263 173.263 174.782 -1.519 RESID 4 (C): CB 42.301 42.301 30.474 11.826 RESID 4 (C): H 8.317 8.317 8.488 -0.171 RESID 5 (I): N 122.940 122.940 122.689 0.251 RESID 5 (I): HA 3.888 3.888 3.940 -0.052 RESID 5 (I): C 173.890 173.890 175.711 -1.821 RESID 5 (I): CA 62.516 62.516 62.012 0.504 RESID 5 (I): CB 39.280 39.280 37.982 1.298 RESID 5 (I): H 8.912 8.912 8.131 0.781 RESID 6 (R): N 125.981 125.981 127.965 -1.984 RESID 6 (R): HA 3.862 3.862 4.115 -0.254 RESID 6 (R): C 174.259 174.259 175.998 -1.739 RESID 6 (R): CA 56.018 56.018 56.406 -0.388 RESID 6 (R): CB 31.777 31.777 30.496 1.281 RESID 6 (R): H 7.528 7.528 8.394 -0.866 RESID 7 (K): N 116.267 116.267 123.638 -7.371 RESID 7 (K): HA 3.286 3.286 3.908 -0.622 RESID 7 (K): C 175.417 175.417 176.895 -1.478 RESID 7 (K): CA 58.323 58.323 57.236 1.087 RESID 7 (K): CB 32.671 32.671 32.825 -0.154 RESID 7 (K): H 7.558 7.558 8.395 -0.837 RESID 8 (W): N 115.300 115.300 122.963 -7.663 RESID 8 (W): HA 4.260 4.260 4.237 0.023 RESID 8 (W): C 175.069 175.069 175.243 -0.174 RESID 8 (W): CA 58.008 58.008 58.099 -0.091 RESID 8 (W): CB 27.687 27.687 26.820 0.867 RESID 8 (W): H 9.357 9.357 8.475 0.882 RESID 9 (L): N 120.240 120.240 119.129 1.111 RESID 9 (L): HA 4.697 4.697 4.818 -0.121 RESID 9 (L): C 176.636 176.636 176.068 0.568 RESID 9 (L): CB 42.248 42.248 44.542 -2.294 RESID 9 (L): H 7.701 7.701 7.832 -0.131 RESID 10 (S): N 110.077 110.077 111.006 -0.929 RESID 10 (S): HA 4.704 4.704 4.689 0.015 RESID 10 (S): CB 64.064 64.064 64.299 -0.235 RESID 10 (S): H 8.148 8.148 8.078 0.070 RESID 11 (C): N 121.141 121.141 124.920 -3.779 RESID 11 (C): HA 4.870 4.870 4.719 0.151 RESID 11 (C): CB 44.031 44.031 27.756 16.275 RESID 11 (C): H 8.580 8.580 9.009 -0.429 RESID 12 (V): HA 3.565 3.565 3.775 -0.210 RESID 12 (V): CA 65.197 65.197 65.245 -0.048 RESID 12 (V): H 7.776 7.776 8.100 -0.324 RESID 15 (K): N 117.195 117.195 123.422 -6.227 RESID 15 (K): HA 4.359 4.359 4.151 0.208 RESID 15 (K): C 177.505 177.505 177.582 -0.077 RESID 15 (K): CA 59.442 59.442 57.980 1.462 RESID 15 (K): CB 32.571 32.571 32.421 0.150 RESID 15 (K): H 7.936 7.936 8.545 -0.609 RESID 16 (N): N 115.005 115.005 118.092 -3.087 RESID 16 (N): HA 5.075 5.075 4.625 0.450 RESID 16 (N): C 176.707 176.707 175.302 1.405 RESID 16 (N): CA 53.010 53.010 54.734 -1.724 RESID 16 (N): CB 39.169 39.169 37.908 1.261 RESID 16 (N): H 8.644 8.644 8.514 0.130 RESID 17 (D): N 118.040 118.040 117.993 0.047 RESID 17 (D): HA 4.863 4.863 4.810 0.053 RESID 17 (D): C 176.756 176.756 175.602 1.154 RESID 17 (D): CB 41.010 41.010 40.462 0.548 RESID 17 (D): H 7.592 7.592 8.187 -0.595 RESID 18 (C): N 119.499 119.499 118.048 1.451 RESID 18 (C): HA 4.900 4.900 4.226 0.674 RESID 18 (C): C 176.186 176.186 174.737 1.449 RESID 18 (C): CB 38.887 38.887 27.568 11.319 RESID 18 (C): H 8.729 8.729 7.831 0.898 RESID 19 (C): N 120.655 120.655 112.668 7.987 RESID 19 (C): HA 4.415 4.415 4.383 0.032 RESID 19 (C): C 171.719 171.719 172.765 -1.046 RESID 19 (C): CA 54.569 54.569 58.104 -3.535 RESID 19 (C): CB 40.917 40.917 29.561 11.356 RESID 19 (C): H 9.086 9.086 8.217 0.869 RESID 20 (E): N 118.445 118.445 123.044 -4.599 RESID 20 (E): HA 3.931 3.931 4.320 -0.389 RESID 20 (E): C 176.509 176.509 176.267 0.242 RESID 20 (E): CA 57.820 57.820 56.773 1.047 RESID 20 (E): CB 29.903 29.903 29.905 -0.002 RESID 20 (E): H 8.155 8.155 8.876 -0.721 RESID 21 (G): N 113.662 113.662 112.569 1.093 RESID 21 (G): C 172.614 172.614 172.738 -0.124 RESID 21 (G): CA 43.531 43.531 44.250 -0.719 RESID 21 (G): H 8.719 8.719 8.472 0.247 RESID 22 (L): N 120.372 120.372 119.133 1.239 RESID 22 (L): HA 5.081 5.081 5.119 -0.038 RESID 22 (L): C 174.927 174.927 175.367 -0.440 RESID 22 (L): CA 52.450 52.450 52.975 -0.525 RESID 22 (L): CB 44.511 44.511 45.969 -1.458 RESID 22 (L): H 7.641 7.641 7.078 0.563 RESID 23 (E): N 117.193 117.193 117.879 -0.686 RESID 23 (E): HA 4.708 4.708 4.723 -0.015 RESID 23 (E): C 173.821 173.821 174.971 -1.150 RESID 23 (E): CA 53.332 53.332 54.027 -0.695 RESID 23 (E): CB 32.486 32.486 33.145 -0.659 RESID 23 (E): H 9.299 9.299 8.697 0.602 RESID 24 (C): N 123.260 123.260 121.611 1.649 RESID 24 (C): HA 4.801 4.801 4.240 0.561 RESID 24 (C): CB 40.295 40.295 26.862 13.433 RESID 24 (C): H 8.953 8.953 8.824 0.129 RESID 25 (Y): N 134.523 134.523 126.491 8.032 RESID 25 (Y): HA 4.813 4.813 4.635 0.178 RESID 25 (Y): C 173.768 173.768 174.238 -0.470 RESID 25 (Y): CB 43.346 43.346 41.731 1.615 RESID 25 (Y): H 9.338 9.338 8.164 1.174 RESID 26 (K): N 127.496 127.496 126.736 0.760 RESID 26 (K): HA 4.096 4.096 4.211 -0.115 RESID 26 (K): C 174.360 174.360 175.401 -1.041 RESID 26 (K): CA 55.938 55.938 55.439 0.499 RESID 26 (K): CB 32.667 32.667 32.238 0.429 RESID 26 (K): H 8.176 8.176 7.512 0.664 RESID 27 (R): N 125.899 125.899 125.768 0.131 RESID 27 (R): HA 4.225 4.225 4.548 -0.323 RESID 27 (R): C 174.385 174.385 176.495 -2.110 RESID 27 (R): CA 55.989 55.989 55.346 0.643 RESID 27 (R): CB 32.009 32.009 31.485 0.524 RESID 27 (R): H 7.493 7.493 8.235 -0.742 RESID 28 (R): N 121.214 121.214 124.553 -3.339 RESID 28 (R): HA 3.912 3.912 4.211 -0.299 RESID 28 (R): C 176.613 176.613 177.225 -0.612 RESID 28 (R): CA 57.614 57.614 58.482 -0.868 RESID 28 (R): CB 29.675 29.675 30.358 -0.683 RESID 28 (R): H 8.519 8.519 8.790 -0.271 RESID 29 (H): N 116.413 116.413 113.344 3.069 RESID 29 (H): HA 4.480 4.480 4.686 -0.206 RESID 29 (H): C 174.166 174.166 175.390 -1.224 RESID 29 (H): CA 56.020 56.020 55.843 0.177 RESID 29 (H): CB 28.134 28.134 30.034 -1.900 RESID 29 (H): H 8.771 8.771 7.763 1.008 RESID 30 (S): N 113.403 113.403 116.958 -3.555 RESID 30 (S): HA 4.469 4.469 4.366 0.103 RESID 30 (S): C 173.332 173.332 174.778 -1.446 RESID 30 (S): CA 57.257 57.257 58.150 -0.893 RESID 30 (S): CB 63.559 63.559 63.974 -0.415 RESID 30 (S): H 7.826 7.826 7.171 0.655 RESID 31 (F): N 118.662 118.662 122.962 -4.300 RESID 31 (F): HA 4.793 4.793 4.445 0.348 RESID 31 (F): CB 40.312 40.312 39.260 1.052 RESID 31 (F): H 7.801 7.801 8.705 -0.904 RESID 32 (E): HA 4.610 4.610 4.382 0.228 RESID 32 (E): CB 30.289 30.289 31.266 -0.977 RESID 33 (V): N 121.027 121.027 115.508 5.519 RESID 33 (V): HA 5.101 5.101 4.610 0.491 RESID 33 (V): C 175.754 175.754 174.922 0.832 RESID 33 (V): CA 58.545 58.545 59.064 -0.519 RESID 33 (V): CB 37.464 37.464 34.989 2.475 RESID 33 (V): H 8.581 8.581 8.069 0.512 RESID 34 (C): N 119.365 119.365 118.464 0.901 RESID 34 (C): HA 5.064 5.064 4.515 0.549 RESID 34 (C): C 174.853 174.853 175.083 -0.230 RESID 34 (C): CA 54.695 54.695 60.224 -5.529 RESID 34 (C): CB 39.974 39.974 25.810 14.164 RESID 34 (C): H 7.968 7.968 8.601 -0.633 RESID 35 (V): N 122.141 122.141 116.358 5.783 RESID 35 (V): HA 4.468 4.468 4.121 0.347 RESID 35 (V): CA 58.030 58.030 58.093 -0.063 RESID 35 (V): CB 33.216 33.216 33.812 -0.596 RESID 35 (V): H 9.611 9.611 8.687 0.924 RESID 36 (P): HA 4.398 4.398 4.622 -0.224 RESID 36 (P): C 176.509 176.509 176.648 -0.139 RESID 36 (P): CA 63.320 63.320 62.465 0.855 RESID 36 (P): CB 32.112 32.112 31.909 0.203 RESID 37 (I): N 125.294 125.294 126.374 -1.080 RESID 37 (I): HA 4.131 4.131 4.457 -0.326 RESID 37 (I): CA 59.790 59.790 59.057 0.733 RESID 37 (I): CB 39.566 39.566 38.468 1.098 RESID 37 (I): H 7.927 7.927 7.881 0.046 RESID 38 (P): HA 4.337 4.337 4.545 -0.208 RESID 38 (P): C 177.800 177.800 177.548 0.252 RESID 38 (P): CA 64.094 64.094 63.583 0.511 RESID 38 (P): CB 31.731 31.731 32.000 -0.269 RESID 39 (G): N 112.745 112.745 112.321 0.424 RESID 39 (G): C 174.463 174.463 174.807 -0.344 RESID 39 (G): CA 45.463 45.463 45.230 0.233 RESID 39 (G): H 8.843 8.843 8.492 0.351 RESID 40 (F): N 120.803 120.803 120.173 0.630 RESID 40 (F): HA 4.321 4.321 4.460 -0.139 RESID 40 (F): C 174.706 174.706 174.632 0.074 RESID 40 (F): CA 59.668 59.668 59.239 0.429 RESID 40 (F): CB 39.815 39.815 40.051 -0.236 RESID 40 (F): H 7.762 7.762 7.554 0.208 RESID 41 (C): N 120.807 120.807 120.848 -0.041 RESID 41 (C): HA 4.574 4.574 4.633 -0.059 RESID 41 (C): C 171.732 171.732 171.877 -0.145 RESID 41 (C): CA 53.666 53.666 54.992 -1.326 RESID 41 (C): CB 44.109 44.109 30.855 13.255 RESID 41 (C): H 7.040 7.040 7.303 -0.263 RESID 42 (L): N 119.987 119.987 120.641 -0.654 RESID 42 (L): HA 4.272 4.272 4.761 -0.489 RESID 42 (L): C 173.872 173.872 175.928 -2.056 RESID 42 (L): CA 54.003 54.003 53.336 0.667 RESID 42 (L): CB 43.826 43.826 44.528 -0.702 RESID 42 (L): H 8.728 8.728 8.093 0.635 RESID 43 (V): N 115.632 115.632 117.394 -1.762 RESID 43 (V): HA 3.808 3.808 4.393 -0.585 RESID 43 (V): C 173.751 173.751 176.364 -2.613 RESID 43 (V): CA 60.258 60.258 60.173 0.085 RESID 43 (V): CB 32.857 32.857 33.575 -0.718 RESID 43 (V): H 7.192 7.192 8.314 -1.122 RESID 44 (K): N 117.023 117.023 115.599 1.424 RESID 44 (K): HA 3.230 3.230 4.059 -0.829 RESID 44 (K): C 176.385 176.385 175.045 1.340 RESID 44 (K): CA 58.773 58.773 57.879 0.894 RESID 44 (K): CB 32.031 32.031 31.586 0.445 RESID 44 (K): H 7.531 7.531 8.564 -1.033 RESID 45 (W): N 117.377 117.377 117.590 -0.213 RESID 45 (W): HA 4.447 4.447 4.793 -0.346 RESID 45 (W): C 175.675 175.675 175.551 0.124 RESID 45 (W): CA 58.021 58.021 56.051 1.970 RESID 45 (W): CB 27.995 27.995 30.256 -2.261 RESID 45 (W): H 9.364 9.364 7.494 1.870 RESID 46 (K): N 119.913 119.913 120.097 -0.184 RESID 46 (K): HA 4.390 4.390 4.754 -0.364 RESID 46 (K): C 176.776 176.776 176.043 0.733 RESID 46 (K): CA 55.161 55.161 54.744 0.417 RESID 46 (K): CB 33.666 33.666 34.953 -1.287 RESID 46 (K): H 7.985 7.985 7.417 0.568 RESID 47 (Q): N 121.031 121.031 120.526 0.505 RESID 47 (Q): HA 4.879 4.879 4.324 0.555 RESID 47 (Q): C 177.118 177.118 176.720 0.398 RESID 47 (Q): CB 28.555 28.555 29.037 -0.482 RESID 47 (Q): H 8.623 8.623 8.784 -0.161 RESID 48 (C): N 115.456 115.456 119.325 -3.869 RESID 48 (C): HA 4.756 4.756 4.863 -0.107 RESID 48 (C): C 173.978 173.978 175.472 -1.494 RESID 48 (C): CB 43.989 43.989 29.802 14.187 RESID 48 (C): H 8.365 8.365 8.433 -0.068 RESID 49 (D): N 123.208 123.208 124.628 -1.420 RESID 49 (D): HA 4.448 4.448 4.406 0.042 RESID 49 (D): C 177.773 177.773 177.216 0.557 RESID 49 (D): CA 56.988 56.988 55.792 1.196 RESID 49 (D): CB 41.080 41.080 40.213 0.867 RESID 49 (D): H 7.839 7.839 7.701 0.138 RESID 50 (G): N 115.583 115.583 114.538 1.045 RESID 50 (G): C 173.522 173.522 175.195 -1.673 RESID 50 (G): CA 46.284 46.284 45.589 0.695 RESID 50 (G): H 9.371 9.371 8.968 0.403 RESID 51 (R): N 122.794 122.794 122.257 0.537 RESID 51 (R): HA 4.658 4.658 4.645 0.013 RESID 51 (R): C 176.977 176.977 176.915 0.062 RESID 51 (R): CA 54.752 54.752 54.424 0.328 RESID 51 (R): CB 31.083 31.083 29.547 1.536 RESID 51 (R): H 8.199 8.199 8.054 0.145 RESID 52 (E): N 117.957 117.957 118.385 -0.428 RESID 52 (E): HA 4.074 4.074 4.110 -0.036 RESID 52 (E): C 178.254 178.254 176.502 1.752 RESID 52 (E): CA 61.230 61.230 58.690 2.540 RESID 52 (E): CB 28.808 28.808 29.027 -0.219 RESID 52 (E): H 8.992 8.992 8.643 0.348 RESID 53 (R): N 116.423 116.423 116.980 -0.557 RESID 53 (R): HA 4.564 4.564 4.540 0.024 RESID 53 (R): C 177.327 177.327 175.408 1.919 RESID 53 (R): CA 55.480 55.480 56.060 -0.580 RESID 53 (R): CB 29.265 29.265 30.119 -0.854 RESID 53 (R): H 8.513 8.513 7.976 0.537 RESID 54 (D): N 118.043 118.043 120.103 -2.060 RESID 54 (D): HA 4.815 4.815 4.805 0.010 RESID 54 (D): C 176.941 176.941 175.290 1.651 RESID 54 (D): CB 40.747 40.747 43.746 -2.999 RESID 54 (D): H 7.933 7.933 8.097 -0.164 RESID 55 (C): N 118.999 118.999 118.456 0.543 RESID 55 (C): HA 4.977 4.977 4.162 0.815 RESID 55 (C): C 175.757 175.757 175.374 0.383 RESID 55 (C): CA 55.989 55.989 60.991 -5.002 RESID 55 (C): CB 38.434 38.434 27.235 11.200 RESID 55 (C): H 8.222 8.222 7.581 0.641 RESID 56 (C): N 121.139 121.139 120.023 1.116 RESID 56 (C): HA 4.334 4.334 4.337 -0.003 RESID 56 (C): C 171.957 171.957 175.531 -3.574 RESID 56 (C): CA 54.491 54.491 59.761 -5.269 RESID 56 (C): CB 41.013 41.013 28.387 12.627 RESID 56 (C): H 8.999 8.999 8.096 0.903 RESID 57 (A): N 120.553 120.553 124.061 -3.508 RESID 57 (A): HA 4.073 4.073 4.195 -0.122 RESID 57 (A): C 178.248 178.248 178.392 -0.144 RESID 57 (A): CA 53.764 53.764 53.129 0.635 RESID 57 (A): CB 18.397 18.397 18.780 -0.383 RESID 57 (A): H 8.084 8.084 8.480 -0.396 RESID 58 (G): N 110.247 110.247 111.487 -1.240 RESID 58 (G): C 173.204 173.204 174.481 -1.277 RESID 58 (G): CA 44.758 44.758 45.159 -0.401 RESID 58 (G): H 8.713 8.713 8.651 0.062 RESID 59 (L): N 120.155 120.155 121.753 -1.598 RESID 59 (L): HA 4.966 4.966 4.607 0.359 RESID 59 (L): C 175.349 175.349 176.105 -0.756 RESID 59 (L): CA 52.445 52.445 54.639 -2.194 RESID 59 (L): CB 44.484 44.484 43.774 0.710 RESID 59 (L): H 7.901 7.901 7.357 0.544 RESID 60 (E): N 117.726 117.726 115.353 2.373 RESID 60 (E): HA 4.679 4.679 4.403 0.276 RESID 60 (E): C 174.016 174.016 174.536 -0.520 RESID 60 (E): CB 32.595 32.595 31.929 0.666 RESID 60 (E): H 9.145 9.145 8.030 1.115 RESID 61 (C): N 122.299 122.299 123.107 -0.808 RESID 61 (C): HA 4.846 4.846 4.397 0.449 RESID 61 (C): C 173.374 173.374 174.850 -1.476 RESID 61 (C): CB 39.474 39.474 25.334 14.140 RESID 61 (C): H 9.064 9.064 9.017 0.047 RESID 62 (W): N 135.668 135.668 130.786 4.882 RESID 62 (W): HA 4.898 4.898 4.598 0.300 RESID 62 (W): C 174.430 174.430 174.899 -0.469 RESID 62 (W): CA 56.466 56.466 55.205 1.261 RESID 62 (W): CB 30.985 30.985 31.019 -0.034 RESID 62 (W): H 9.434 9.434 8.467 0.967 RESID 63 (K): N 128.624 128.624 127.826 0.798 RESID 63 (K): HA 4.347 4.347 4.352 -0.005 RESID 63 (K): C 175.409 175.409 175.544 -0.135 RESID 63 (K): CA 55.621 55.621 55.109 0.512 RESID 63 (K): CB 32.518 32.518 32.387 0.131 RESID 63 (K): H 8.392 8.392 8.534 -0.142 RESID 64 (R): N 125.507 125.507 124.077 1.430 RESID 64 (R): HA 3.935 3.935 4.302 -0.367 RESID 64 (R): C 175.704 175.704 174.832 0.872 RESID 64 (R): CA 55.854 55.854 55.431 0.423 RESID 64 (R): CB 32.496 32.496 32.007 0.489 RESID 64 (R): H 7.877 7.877 8.087 -0.210 RESID 65 (S): N 115.709 115.709 118.407 -2.698 RESID 65 (S): HA 4.306 4.306 4.709 -0.403 RESID 65 (S): C 175.289 175.289 174.814 0.475 RESID 65 (S): CA 58.778 58.778 57.773 1.005 RESID 65 (S): CB 63.667 63.667 64.354 -0.687 RESID 65 (S): H 8.198 8.198 8.392 -0.194 RESID 66 (G): N 110.671 110.671 114.418 -3.747 RESID 66 (G): C 174.634 174.634 174.657 -0.023 RESID 66 (G): CA 46.080 46.080 45.159 0.921 RESID 66 (G): H 8.675 8.675 8.795 -0.120 RESID 67 (N): N 118.608 118.608 117.995 0.613 RESID 67 (N): HA 4.662 4.662 4.856 -0.194 RESID 67 (N): C 175.108 175.108 175.758 -0.650 RESID 67 (N): CA 52.755 52.755 53.882 -1.127 RESID 67 (N): CB 38.500 38.500 39.750 -1.250 RESID 67 (N): H 8.374 8.374 8.371 0.003 RESID 68 (K): N 119.218 119.218 118.963 0.255 RESID 68 (K): HA 4.330 4.330 4.444 -0.114 RESID 68 (K): C 176.405 176.405 175.350 1.055 RESID 68 (K): CA 56.407 56.407 55.466 0.941 RESID 68 (K): CB 33.907 33.907 34.327 -0.420 RESID 68 (K): H 7.816 7.816 7.623 0.193 RESID 69 (S): N 115.165 115.165 115.564 -0.399 RESID 69 (S): HA 4.615 4.615 4.329 0.286 RESID 69 (S): C 174.381 174.381 174.184 0.197 RESID 69 (S): CA 57.773 57.773 58.854 -1.081 RESID 69 (S): CB 64.533 64.533 63.781 0.752 RESID 69 (S): H 8.176 8.176 8.273 -0.097 RESID 70 (S): N 121.583 121.583 116.408 5.175 RESID 70 (S): HA 5.011 5.011 4.373 0.638 RESID 70 (S): C 175.256 175.256 174.554 0.702 RESID 70 (S): CA 58.455 58.455 58.322 0.133 RESID 70 (S): CB 63.987 63.987 63.407 0.580 RESID 70 (S): H 9.539 9.539 8.282 1.257 RESID 71 (V): N 115.977 115.977 118.926 -2.949 RESID 71 (V): HA 5.338 5.338 4.802 0.536 RESID 71 (V): C 176.220 176.220 175.085 1.135 RESID 71 (V): CA 58.655 58.655 59.558 -0.903 RESID 71 (V): CB 37.422 37.422 34.996 2.426 RESID 71 (V): H 8.502 8.502 7.786 0.716 RESID 72 (C): N 120.794 120.794 118.652 2.142 RESID 72 (C): HA 5.025 5.025 5.540 -0.515 RESID 72 (C): C 174.142 174.142 174.555 -0.413 RESID 72 (C): CA 54.465 54.465 57.881 -3.416 RESID 72 (C): CB 38.458 38.458 29.117 9.341 RESID 72 (C): H 8.557 8.557 8.075 0.482 RESID 73 (A): N 130.318 130.318 125.496 4.822 RESID 73 (A): HA 4.460 4.460 4.756 -0.296 RESID 73 (A): CA 49.597 49.597 49.489 0.108 RESID 73 (A): CB 21.534 21.534 20.351 1.183 RESID 73 (A): H 9.629 9.629 8.797 0.832 RESID 74 (P): HA 4.500 4.500 4.501 -0.001 RESID 74 (P): C 176.504 176.504 176.602 -0.098 RESID 74 (P): CA 63.219 63.219 61.949 1.270 RESID 74 (P): CB 31.903 31.903 32.218 -0.315 RESID 75 (I): N 122.019 122.019 113.240 8.779 RESID 75 (I): HA 3.944 3.944 4.103 -0.159 RESID 75 (I): C 175.793 175.793 176.926 -1.133 RESID 75 (I): CA 62.346 62.346 61.449 0.897 RESID 75 (I): CB 38.969 38.969 37.735 1.234 RESID 75 (I): H 7.769 7.769 7.815 -0.046 N HA C CA CB H RESID 3 (E): 1.459 -0.095 0.296 -0.269 -0.216 -0.288 RESID 4 (C): 3.869 0.071 -1.519 ----- 11.826 -0.171 RESID 5 (I): 0.251 -0.052 -1.821 0.504 1.298 0.781 RESID 6 (R): -1.984 -0.254 -1.739 -0.388 1.281 -0.866 RESID 7 (K): -7.371 -0.622 -1.478 1.087 -0.154 -0.837 RESID 8 (W): -7.663 0.023 -0.174 -0.091 0.867 0.882 RESID 9 (L): 1.111 -0.121 0.568 ----- -2.294 -0.131 RESID 10 (S): -0.929 0.015 ----- ----- -0.235 0.070 RESID 11 (C): -3.779 0.151 ----- ----- 16.275 -0.429 RESID 12 (V): ----- -0.210 ----- -0.048 ----- -0.324 RESID 15 (K): -6.227 0.208 -0.077 1.462 0.150 -0.609 RESID 16 (N): -3.087 0.450 1.405 -1.724 1.261 0.130 RESID 17 (D): 0.047 0.053 1.154 ----- 0.548 -0.595 RESID 18 (C): 1.451 0.674 1.449 ----- 11.319 0.898 RESID 19 (C): 7.987 0.032 -1.046 -3.535 11.356 0.869 RESID 20 (E): -4.599 -0.389 0.242 1.047 -0.002 -0.721 RESID 21 (G): 1.093 ----- -0.124 -0.719 ----- 0.247 RESID 22 (L): 1.239 -0.038 -0.440 -0.525 -1.458 0.563 RESID 23 (E): -0.686 -0.015 -1.150 -0.695 -0.659 0.602 RESID 24 (C): 1.649 0.561 ----- ----- 13.433 0.129 RESID 25 (Y): 8.032 0.178 -0.470 ----- 1.615 1.174 RESID 26 (K): 0.760 -0.115 -1.041 0.499 0.429 0.664 RESID 27 (R): 0.131 -0.323 -2.110 0.643 0.524 -0.742 RESID 28 (R): -3.339 -0.299 -0.612 -0.868 -0.683 -0.271 RESID 29 (H): 3.069 -0.206 -1.224 0.177 -1.900 1.008 RESID 30 (S): -3.555 0.103 -1.446 -0.893 -0.415 0.655 RESID 31 (F): -4.300 0.348 ----- ----- 1.052 -0.904 RESID 32 (E): ----- 0.228 ----- ----- -0.977 ----- RESID 33 (V): 5.519 0.491 0.832 -0.519 2.475 0.512 RESID 34 (C): 0.901 0.549 -0.230 -5.529 14.164 -0.633 RESID 35 (V): 5.783 0.347 ----- -0.063 -0.596 0.924 RESID 36 (P): ----- -0.224 -0.139 0.855 0.203 ----- RESID 37 (I): -1.080 -0.326 ----- 0.733 1.098 0.046 RESID 38 (P): ----- -0.208 0.252 0.511 -0.269 ----- RESID 39 (G): 0.424 ----- -0.344 0.233 ----- 0.351 RESID 40 (F): 0.630 -0.139 0.074 0.429 -0.236 0.208 RESID 41 (C): -0.041 -0.059 -0.145 -1.326 13.255 -0.263 RESID 42 (L): -0.654 -0.489 -2.056 0.667 -0.702 0.635 RESID 43 (V): -1.762 -0.585 -2.613 0.085 -0.718 -1.122 RESID 44 (K): 1.424 -0.829 1.340 0.894 0.445 -1.033 RESID 45 (W): -0.213 -0.346 0.124 1.970 -2.261 1.870 RESID 46 (K): -0.184 -0.364 0.733 0.417 -1.287 0.568 RESID 47 (Q): 0.505 0.555 0.398 ----- -0.482 -0.161 RESID 48 (C): -3.869 -0.107 -1.494 ----- 14.187 -0.068 RESID 49 (D): -1.420 0.042 0.557 1.196 0.867 0.138 RESID 50 (G): 1.045 ----- -1.673 0.695 ----- 0.403 RESID 51 (R): 0.537 0.013 0.062 0.328 1.536 0.145 RESID 52 (E): -0.428 -0.036 1.752 2.540 -0.219 0.348 RESID 53 (R): -0.557 0.024 1.919 -0.580 -0.854 0.537 RESID 54 (D): -2.060 0.010 1.651 ----- -2.999 -0.164 RESID 55 (C): 0.543 0.815 0.383 -5.002 11.200 0.641 RESID 56 (C): 1.116 -0.003 -3.574 -5.269 12.627 0.903 RESID 57 (A): -3.508 -0.122 -0.144 0.635 -0.383 -0.396 RESID 58 (G): -1.240 ----- -1.277 -0.401 ----- 0.062 RESID 59 (L): -1.598 0.359 -0.756 -2.194 0.710 0.544 RESID 60 (E): 2.373 0.276 -0.520 ----- 0.666 1.115 RESID 61 (C): -0.808 0.449 -1.476 ----- 14.140 0.047 RESID 62 (W): 4.882 0.300 -0.469 1.261 -0.034 0.967 RESID 63 (K): 0.798 -0.005 -0.135 0.512 0.131 -0.142 RESID 64 (R): 1.430 -0.367 0.872 0.423 0.489 -0.210 RESID 65 (S): -2.698 -0.403 0.475 1.005 -0.687 -0.194 RESID 66 (G): -3.747 ----- -0.023 0.921 ----- -0.120 RESID 67 (N): 0.613 -0.194 -0.650 -1.127 -1.250 0.003 RESID 68 (K): 0.255 -0.114 1.055 0.941 -0.420 0.193 RESID 69 (S): -0.399 0.286 0.197 -1.081 0.752 -0.097 RESID 70 (S): 5.175 0.638 0.702 0.133 0.580 1.257 RESID 71 (V): -2.949 0.536 1.135 -0.903 2.426 0.716 RESID 72 (C): 2.142 -0.515 -0.413 -3.416 9.341 0.482 RESID 73 (A): 4.822 -0.296 ----- 0.108 1.183 0.832 RESID 74 (P): ----- -0.001 -0.098 1.270 -0.315 ----- RESID 75 (I): 8.779 -0.159 -1.133 0.897 1.234 -0.046 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 66 Average Difference: -0.077 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 77 Average Difference: -0.034 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 63 Average Difference: 0.238 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.651 ppm Count: 56 Average Difference: 0.216 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 5.585 ppm Count: 66 Average Difference: -2.322 +/- 5.118 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 67 Average Difference: -0.173 +/- 0.622 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.944 -0.233 RESID 2 (N): C 174.785 174.785 175.141 -0.356 RESID 2 (N): CB 38.820 38.820 39.130 -0.310 RESID 3 (E): N 121.744 121.744 123.291 -1.547 RESID 3 (E): HA 4.348 4.348 4.312 0.036 RESID 3 (E): C 176.060 176.060 176.402 -0.342 RESID 3 (E): CA 56.267 56.267 56.510 -0.242 RESID 3 (E): CB 30.187 30.187 30.607 -0.420 RESID 3 (E): H 8.470 8.470 8.596 -0.126 RESID 4 (C): N 119.765 119.765 115.790 3.975 RESID 4 (C): HA 4.797 4.797 4.695 0.102 RESID 4 (C): C 173.263 173.263 175.290 -2.027 RESID 4 (C): CB 42.301 42.301 29.355 12.946 RESID 4 (C): H 8.317 8.317 8.416 -0.099 RESID 5 (I): N 122.940 122.940 122.525 0.415 RESID 5 (I): HA 3.888 3.888 3.997 -0.109 RESID 5 (I): C 173.890 173.890 175.772 -1.882 RESID 5 (I): CA 62.516 62.516 62.086 0.430 RESID 5 (I): CB 39.280 39.280 38.336 0.945 RESID 5 (I): H 8.912 8.912 8.145 0.767 RESID 6 (R): N 125.981 125.981 127.522 -1.541 RESID 6 (R): HA 3.862 3.862 4.131 -0.269 RESID 6 (R): C 174.259 174.259 176.148 -1.889 RESID 6 (R): CA 56.018 56.018 56.556 -0.538 RESID 6 (R): CB 31.777 31.777 30.508 1.269 RESID 6 (R): H 7.528 7.528 8.453 -0.925 RESID 7 (K): N 116.267 116.267 121.942 -5.675 RESID 7 (K): HA 3.286 3.286 3.963 -0.677 RESID 7 (K): C 175.417 175.417 176.793 -1.376 RESID 7 (K): CA 58.323 58.323 57.298 1.024 RESID 7 (K): CB 32.671 32.671 32.952 -0.281 RESID 7 (K): H 7.558 7.558 8.366 -0.808 RESID 8 (W): N 115.300 115.300 121.869 -6.569 RESID 8 (W): HA 4.260 4.260 4.400 -0.140 RESID 8 (W): C 175.069 175.069 175.617 -0.548 RESID 8 (W): CA 58.008 58.008 58.059 -0.051 RESID 8 (W): CB 27.687 27.687 26.986 0.701 RESID 8 (W): H 9.357 9.357 8.128 1.229 RESID 9 (L): N 120.240 120.240 119.875 0.365 RESID 9 (L): HA 4.697 4.697 4.697 -0.000 RESID 9 (L): C 176.636 176.636 175.957 0.679 RESID 9 (L): CB 42.248 42.248 44.523 -2.275 RESID 9 (L): H 7.701 7.701 7.849 -0.148 RESID 10 (S): N 110.077 110.077 111.664 -1.587 RESID 10 (S): HA 4.704 4.704 4.713 -0.009 RESID 10 (S): CB 64.064 64.064 64.174 -0.110 RESID 10 (S): H 8.148 8.148 8.248 -0.100 RESID 11 (C): N 121.141 121.141 122.870 -1.729 RESID 11 (C): HA 4.870 4.870 4.906 -0.036 RESID 11 (C): CB 44.031 44.031 28.303 15.728 RESID 11 (C): H 8.580 8.580 8.597 -0.017 RESID 12 (V): HA 3.565 3.565 3.751 -0.186 RESID 12 (V): CA 65.197 65.197 64.456 0.741 RESID 12 (V): H 7.776 7.776 8.130 -0.354 RESID 15 (K): N 117.195 117.195 118.988 -1.793 RESID 15 (K): HA 4.359 4.359 4.022 0.337 RESID 15 (K): C 177.505 177.505 177.967 -0.462 RESID 15 (K): CA 59.442 59.442 58.344 1.098 RESID 15 (K): CB 32.571 32.571 32.129 0.442 RESID 15 (K): H 7.936 7.936 8.485 -0.549 RESID 16 (N): N 115.005 115.005 115.154 -0.149 RESID 16 (N): HA 5.075 5.075 4.572 0.503 RESID 16 (N): C 176.707 176.707 175.390 1.317 RESID 16 (N): CA 53.010 53.010 54.693 -1.683 RESID 16 (N): CB 39.169 39.169 38.373 0.796 RESID 16 (N): H 8.644 8.644 8.561 0.083 RESID 17 (D): N 118.040 118.040 119.394 -1.354 RESID 17 (D): HA 4.863 4.863 4.808 0.055 RESID 17 (D): C 176.756 176.756 175.780 0.976 RESID 17 (D): CB 41.010 41.010 40.601 0.409 RESID 17 (D): H 7.592 7.592 7.807 -0.215 RESID 18 (C): N 119.499 119.499 117.964 1.535 RESID 18 (C): HA 4.900 4.900 4.158 0.742 RESID 18 (C): C 176.186 176.186 174.670 1.516 RESID 18 (C): CB 38.887 38.887 27.398 11.489 RESID 18 (C): H 8.729 8.729 7.812 0.917 RESID 19 (C): N 120.655 120.655 112.421 8.234 RESID 19 (C): HA 4.415 4.415 4.382 0.033 RESID 19 (C): C 171.719 171.719 172.741 -1.022 RESID 19 (C): CA 54.569 54.569 58.076 -3.507 RESID 19 (C): CB 40.917 40.917 29.877 11.040 RESID 19 (C): H 9.086 9.086 8.205 0.881 RESID 20 (E): N 118.445 118.445 123.248 -4.803 RESID 20 (E): HA 3.931 3.931 4.251 -0.320 RESID 20 (E): C 176.509 176.509 176.415 0.094 RESID 20 (E): CA 57.820 57.820 57.200 0.620 RESID 20 (E): CB 29.903 29.903 29.591 0.312 RESID 20 (E): H 8.155 8.155 8.813 -0.658 RESID 21 (G): N 113.662 113.662 112.684 0.978 RESID 21 (G): C 172.614 172.614 172.859 -0.245 RESID 21 (G): CA 43.531 43.531 44.150 -0.619 RESID 21 (G): H 8.719 8.719 8.400 0.319 RESID 22 (L): N 120.372 120.372 118.971 1.401 RESID 22 (L): HA 5.081 5.081 5.134 -0.053 RESID 22 (L): C 174.927 174.927 175.445 -0.518 RESID 22 (L): CA 52.450 52.450 53.012 -0.562 RESID 22 (L): CB 44.511 44.511 45.989 -1.478 RESID 22 (L): H 7.641 7.641 7.092 0.549 RESID 23 (E): N 117.193 117.193 118.243 -1.050 RESID 23 (E): HA 4.708 4.708 4.711 -0.003 RESID 23 (E): C 173.821 173.821 174.607 -0.786 RESID 23 (E): CA 53.332 53.332 54.090 -0.758 RESID 23 (E): CB 32.486 32.486 33.152 -0.666 RESID 23 (E): H 9.299 9.299 8.524 0.775 RESID 24 (C): N 123.260 123.260 120.411 2.849 RESID 24 (C): HA 4.801 4.801 4.413 0.388 RESID 24 (C): CB 40.295 40.295 26.622 13.673 RESID 24 (C): H 8.953 8.953 8.790 0.163 RESID 25 (Y): N 134.523 134.523 127.584 6.939 RESID 25 (Y): HA 4.813 4.813 4.705 0.108 RESID 25 (Y): C 173.768 173.768 174.127 -0.359 RESID 25 (Y): CB 43.346 43.346 41.729 1.617 RESID 25 (Y): H 9.338 9.338 8.353 0.985 RESID 26 (K): N 127.496 127.496 122.633 4.863 RESID 26 (K): HA 4.096 4.096 4.748 -0.652 RESID 26 (K): C 174.360 174.360 175.764 -1.404 RESID 26 (K): CA 55.938 55.938 54.392 1.546 RESID 26 (K): CB 32.667 32.667 33.633 -0.966 RESID 26 (K): H 8.176 8.176 7.488 0.688 RESID 27 (R): N 125.899 125.899 125.729 0.170 RESID 27 (R): HA 4.225 4.225 4.852 -0.627 RESID 27 (R): C 174.385 174.385 176.115 -1.730 RESID 27 (R): CA 55.989 55.989 54.782 1.207 RESID 27 (R): CB 32.009 32.009 32.422 -0.413 RESID 27 (R): H 7.493 7.493 8.704 -1.211 RESID 28 (R): N 121.214 121.214 120.353 0.861 RESID 28 (R): HA 3.912 3.912 4.331 -0.419 RESID 28 (R): C 176.613 176.613 177.145 -0.532 RESID 28 (R): CA 57.614 57.614 57.496 0.117 RESID 28 (R): CB 29.675 29.675 30.460 -0.785 RESID 28 (R): H 8.519 8.519 8.802 -0.283 RESID 29 (H): N 116.413 116.413 117.266 -0.853 RESID 29 (H): HA 4.480 4.480 4.747 -0.267 RESID 29 (H): C 174.166 174.166 175.063 -0.897 RESID 29 (H): CA 56.020 56.020 56.103 -0.083 RESID 29 (H): CB 28.134 28.134 30.777 -2.643 RESID 29 (H): H 8.771 8.771 8.061 0.710 RESID 30 (S): N 113.403 113.403 118.001 -4.598 RESID 30 (S): HA 4.469 4.469 4.486 -0.017 RESID 30 (S): C 173.332 173.332 174.278 -0.946 RESID 30 (S): CA 57.257 57.257 58.151 -0.894 RESID 30 (S): CB 63.559 63.559 63.817 -0.258 RESID 30 (S): H 7.826 7.826 8.011 -0.185 RESID 31 (F): N 118.662 118.662 120.041 -1.379 RESID 31 (F): HA 4.793 4.793 4.532 0.261 RESID 31 (F): CB 40.312 40.312 39.406 0.906 RESID 31 (F): H 7.801 7.801 8.345 -0.544 RESID 32 (E): HA 4.610 4.610 4.300 0.310 RESID 32 (E): CB 30.289 30.289 30.284 0.005 RESID 33 (V): N 121.027 121.027 116.205 4.822 RESID 33 (V): HA 5.101 5.101 4.658 0.443 RESID 33 (V): C 175.754 175.754 175.317 0.437 RESID 33 (V): CA 58.545 58.545 59.504 -0.959 RESID 33 (V): CB 37.464 37.464 34.988 2.476 RESID 33 (V): H 8.581 8.581 8.178 0.403 RESID 34 (C): N 119.365 119.365 118.982 0.383 RESID 34 (C): HA 5.064 5.064 4.637 0.427 RESID 34 (C): C 174.853 174.853 175.022 -0.169 RESID 34 (C): CA 54.695 54.695 60.427 -5.732 RESID 34 (C): CB 39.974 39.974 25.913 14.061 RESID 34 (C): H 7.968 7.968 8.671 -0.703 RESID 35 (V): N 122.141 122.141 117.008 5.133 RESID 35 (V): HA 4.468 4.468 4.039 0.429 RESID 35 (V): CA 58.030 58.030 57.953 0.077 RESID 35 (V): CB 33.216 33.216 33.404 -0.188 RESID 35 (V): H 9.611 9.611 8.680 0.931 RESID 36 (P): HA 4.398 4.398 4.613 -0.215 RESID 36 (P): C 176.509 176.509 176.671 -0.162 RESID 36 (P): CA 63.320 63.320 62.375 0.945 RESID 36 (P): CB 32.112 32.112 31.805 0.307 RESID 37 (I): N 125.294 125.294 126.631 -1.337 RESID 37 (I): HA 4.131 4.131 4.395 -0.264 RESID 37 (I): CA 59.790 59.790 59.300 0.490 RESID 37 (I): CB 39.566 39.566 38.345 1.221 RESID 37 (I): H 7.927 7.927 7.918 0.009 RESID 38 (P): HA 4.337 4.337 4.531 -0.194 RESID 38 (P): C 177.800 177.800 177.532 0.268 RESID 38 (P): CA 64.094 64.094 63.612 0.482 RESID 38 (P): CB 31.731 31.731 31.879 -0.148 RESID 39 (G): N 112.745 112.745 112.691 0.054 RESID 39 (G): C 174.463 174.463 174.800 -0.337 RESID 39 (G): CA 45.463 45.463 45.123 0.340 RESID 39 (G): H 8.843 8.843 8.500 0.343 RESID 40 (F): N 120.803 120.803 120.165 0.638 RESID 40 (F): HA 4.321 4.321 4.458 -0.137 RESID 40 (F): C 174.706 174.706 175.057 -0.351 RESID 40 (F): CA 59.668 59.668 59.377 0.291 RESID 40 (F): CB 39.815 39.815 39.911 -0.096 RESID 40 (F): H 7.762 7.762 7.565 0.197 RESID 41 (C): N 120.807 120.807 121.565 -0.758 RESID 41 (C): HA 4.574 4.574 4.455 0.119 RESID 41 (C): C 171.732 171.732 171.671 0.061 RESID 41 (C): CA 53.666 53.666 55.241 -1.575 RESID 41 (C): CB 44.109 44.109 30.557 13.552 RESID 41 (C): H 7.040 7.040 7.332 -0.292 RESID 42 (L): N 119.987 119.987 121.000 -1.013 RESID 42 (L): HA 4.272 4.272 4.772 -0.500 RESID 42 (L): C 173.872 173.872 175.980 -2.108 RESID 42 (L): CA 54.003 54.003 53.325 0.678 RESID 42 (L): CB 43.826 43.826 44.261 -0.435 RESID 42 (L): H 8.728 8.728 8.124 0.604 RESID 43 (V): N 115.632 115.632 117.339 -1.707 RESID 43 (V): HA 3.808 3.808 4.385 -0.577 RESID 43 (V): C 173.751 173.751 176.357 -2.606 RESID 43 (V): CA 60.258 60.258 60.327 -0.069 RESID 43 (V): CB 32.857 32.857 33.728 -0.871 RESID 43 (V): H 7.192 7.192 8.271 -1.079 RESID 44 (K): N 117.023 117.023 117.473 -0.450 RESID 44 (K): HA 3.230 3.230 4.123 -0.893 RESID 44 (K): C 176.385 176.385 175.479 0.906 RESID 44 (K): CA 58.773 58.773 58.309 0.464 RESID 44 (K): CB 32.031 32.031 31.622 0.408 RESID 44 (K): H 7.531 7.531 8.609 -1.078 RESID 45 (W): N 117.377 117.377 118.080 -0.703 RESID 45 (W): HA 4.447 4.447 4.792 -0.345 RESID 45 (W): C 175.675 175.675 175.056 0.619 RESID 45 (W): CA 58.021 58.021 56.092 1.929 RESID 45 (W): CB 27.995 27.995 30.725 -2.730 RESID 45 (W): H 9.364 9.364 7.617 1.747 RESID 46 (K): N 119.913 119.913 120.043 -0.130 RESID 46 (K): HA 4.390 4.390 4.747 -0.357 RESID 46 (K): C 176.776 176.776 175.999 0.777 RESID 46 (K): CA 55.161 55.161 54.767 0.393 RESID 46 (K): CB 33.666 33.666 34.923 -1.257 RESID 46 (K): H 7.985 7.985 7.421 0.564 RESID 47 (Q): N 121.031 121.031 120.259 0.772 RESID 47 (Q): HA 4.879 4.879 4.348 0.531 RESID 47 (Q): C 177.118 177.118 176.753 0.365 RESID 47 (Q): CB 28.555 28.555 29.036 -0.481 RESID 47 (Q): H 8.623 8.623 8.762 -0.139 RESID 48 (C): N 115.456 115.456 120.419 -4.963 RESID 48 (C): HA 4.756 4.756 4.827 -0.071 RESID 48 (C): C 173.978 173.978 175.495 -1.517 RESID 48 (C): CB 43.989 43.989 29.200 14.789 RESID 48 (C): H 8.365 8.365 8.390 -0.026 RESID 49 (D): N 123.208 123.208 123.229 -0.021 RESID 49 (D): HA 4.448 4.448 4.412 0.036 RESID 49 (D): C 177.773 177.773 177.611 0.162 RESID 49 (D): CA 56.988 56.988 56.719 0.269 RESID 49 (D): CB 41.080 41.080 40.754 0.326 RESID 49 (D): H 7.839 7.839 7.737 0.102 RESID 50 (G): N 115.583 115.583 114.949 0.634 RESID 50 (G): C 173.522 173.522 175.126 -1.604 RESID 50 (G): CA 46.284 46.284 45.610 0.674 RESID 50 (G): H 9.371 9.371 8.962 0.409 RESID 51 (R): N 122.794 122.794 122.503 0.291 RESID 51 (R): HA 4.658 4.658 4.637 0.021 RESID 51 (R): C 176.977 176.977 176.673 0.304 RESID 51 (R): CA 54.752 54.752 54.497 0.255 RESID 51 (R): CB 31.083 31.083 30.068 1.015 RESID 51 (R): H 8.199 8.199 8.060 0.139 RESID 52 (E): N 117.957 117.957 118.920 -0.963 RESID 52 (E): HA 4.074 4.074 4.092 -0.018 RESID 52 (E): C 178.254 178.254 176.474 1.780 RESID 52 (E): CA 61.230 61.230 58.656 2.574 RESID 52 (E): CB 28.808 28.808 29.194 -0.386 RESID 52 (E): H 8.992 8.992 8.683 0.309 RESID 53 (R): N 116.423 116.423 116.746 -0.323 RESID 53 (R): HA 4.564 4.564 4.556 0.008 RESID 53 (R): C 177.327 177.327 175.249 2.078 RESID 53 (R): CA 55.480 55.480 55.993 -0.513 RESID 53 (R): CB 29.265 29.265 30.151 -0.886 RESID 53 (R): H 8.513 8.513 7.937 0.576 RESID 54 (D): N 118.043 118.043 120.188 -2.145 RESID 54 (D): HA 4.815 4.815 4.795 0.020 RESID 54 (D): C 176.941 176.941 175.375 1.566 RESID 54 (D): CB 40.747 40.747 43.134 -2.387 RESID 54 (D): H 7.933 7.933 7.993 -0.060 RESID 55 (C): N 118.999 118.999 117.783 1.216 RESID 55 (C): HA 4.977 4.977 4.191 0.786 RESID 55 (C): C 175.757 175.757 175.466 0.291 RESID 55 (C): CA 55.989 55.989 60.953 -4.964 RESID 55 (C): CB 38.434 38.434 27.206 11.228 RESID 55 (C): H 8.222 8.222 7.505 0.717 RESID 56 (C): N 121.139 121.139 120.090 1.049 RESID 56 (C): HA 4.334 4.334 4.322 0.012 RESID 56 (C): C 171.957 171.957 175.500 -3.543 RESID 56 (C): CA 54.491 54.491 59.768 -5.277 RESID 56 (C): CB 41.013 41.013 28.363 12.650 RESID 56 (C): H 8.999 8.999 8.111 0.888 RESID 57 (A): N 120.553 120.553 123.918 -3.365 RESID 57 (A): HA 4.073 4.073 4.219 -0.146 RESID 57 (A): C 178.248 178.248 178.297 -0.049 RESID 57 (A): CA 53.764 53.764 53.017 0.747 RESID 57 (A): CB 18.397 18.397 18.753 -0.356 RESID 57 (A): H 8.084 8.084 8.493 -0.409 RESID 58 (G): N 110.247 110.247 111.603 -1.356 RESID 58 (G): C 173.204 173.204 174.464 -1.260 RESID 58 (G): CA 44.758 44.758 45.163 -0.405 RESID 58 (G): H 8.713 8.713 8.682 0.031 RESID 59 (L): N 120.155 120.155 121.716 -1.561 RESID 59 (L): HA 4.966 4.966 4.606 0.360 RESID 59 (L): C 175.349 175.349 176.107 -0.758 RESID 59 (L): CA 52.445 52.445 54.635 -2.190 RESID 59 (L): CB 44.484 44.484 43.799 0.685 RESID 59 (L): H 7.901 7.901 7.321 0.580 RESID 60 (E): N 117.726 117.726 115.341 2.385 RESID 60 (E): HA 4.679 4.679 4.419 0.260 RESID 60 (E): C 174.016 174.016 174.551 -0.535 RESID 60 (E): CB 32.595 32.595 32.000 0.595 RESID 60 (E): H 9.145 9.145 8.050 1.095 RESID 61 (C): N 122.299 122.299 123.034 -0.735 RESID 61 (C): HA 4.846 4.846 4.402 0.444 RESID 61 (C): C 173.374 173.374 174.858 -1.484 RESID 61 (C): CB 39.474 39.474 25.364 14.110 RESID 61 (C): H 9.064 9.064 9.038 0.026 RESID 62 (W): N 135.668 135.668 130.608 5.060 RESID 62 (W): HA 4.898 4.898 4.618 0.280 RESID 62 (W): C 174.430 174.430 174.813 -0.383 RESID 62 (W): CA 56.466 56.466 55.776 0.690 RESID 62 (W): CB 30.985 30.985 30.699 0.286 RESID 62 (W): H 9.434 9.434 8.308 1.126 RESID 63 (K): N 128.624 128.624 128.081 0.543 RESID 63 (K): HA 4.347 4.347 4.347 -0.000 RESID 63 (K): C 175.409 175.409 175.580 -0.171 RESID 63 (K): CA 55.621 55.621 55.178 0.443 RESID 63 (K): CB 32.518 32.518 32.322 0.196 RESID 63 (K): H 8.392 8.392 8.568 -0.176 RESID 64 (R): N 125.507 125.507 124.103 1.404 RESID 64 (R): HA 3.935 3.935 4.315 -0.380 RESID 64 (R): C 175.704 175.704 174.877 0.827 RESID 64 (R): CA 55.854 55.854 55.400 0.454 RESID 64 (R): CB 32.496 32.496 32.001 0.495 RESID 64 (R): H 7.877 7.877 8.065 -0.188 RESID 65 (S): N 115.709 115.709 118.745 -3.036 RESID 65 (S): HA 4.306 4.306 4.698 -0.392 RESID 65 (S): C 175.289 175.289 174.977 0.312 RESID 65 (S): CA 58.778 58.778 57.745 1.033 RESID 65 (S): CB 63.667 63.667 64.464 -0.797 RESID 65 (S): H 8.198 8.198 8.402 -0.204 RESID 66 (G): N 110.671 110.671 114.803 -4.132 RESID 66 (G): C 174.634 174.634 174.645 -0.011 RESID 66 (G): CA 46.080 46.080 45.155 0.925 RESID 66 (G): H 8.675 8.675 8.802 -0.127 RESID 67 (N): N 118.608 118.608 118.040 0.568 RESID 67 (N): HA 4.662 4.662 4.849 -0.187 RESID 67 (N): C 175.108 175.108 175.769 -0.661 RESID 67 (N): CA 52.755 52.755 53.891 -1.136 RESID 67 (N): CB 38.500 38.500 39.689 -1.189 RESID 67 (N): H 8.374 8.374 8.376 -0.002 RESID 68 (K): N 119.218 119.218 119.027 0.191 RESID 68 (K): HA 4.330 4.330 4.456 -0.126 RESID 68 (K): C 176.405 176.405 175.349 1.056 RESID 68 (K): CA 56.407 56.407 55.470 0.937 RESID 68 (K): CB 33.907 33.907 34.424 -0.517 RESID 68 (K): H 7.816 7.816 7.647 0.169 RESID 69 (S): N 115.165 115.165 115.484 -0.319 RESID 69 (S): HA 4.615 4.615 4.331 0.284 RESID 69 (S): C 174.381 174.381 174.046 0.335 RESID 69 (S): CA 57.773 57.773 58.590 -0.817 RESID 69 (S): CB 64.533 64.533 63.742 0.791 RESID 69 (S): H 8.176 8.176 8.267 -0.091 RESID 70 (S): N 121.583 121.583 116.743 4.840 RESID 70 (S): HA 5.011 5.011 4.365 0.646 RESID 70 (S): C 175.256 175.256 174.336 0.920 RESID 70 (S): CA 58.455 58.455 58.505 -0.050 RESID 70 (S): CB 63.987 63.987 63.239 0.748 RESID 70 (S): H 9.539 9.539 8.306 1.233 RESID 71 (V): N 115.977 115.977 119.244 -3.267 RESID 71 (V): HA 5.338 5.338 4.868 0.470 RESID 71 (V): C 176.220 176.220 174.986 1.234 RESID 71 (V): CA 58.655 58.655 58.658 -0.003 RESID 71 (V): CB 37.422 37.422 33.904 3.518 RESID 71 (V): H 8.502 8.502 7.855 0.647 RESID 72 (C): N 120.794 120.794 118.529 2.265 RESID 72 (C): HA 5.025 5.025 5.500 -0.475 RESID 72 (C): C 174.142 174.142 174.454 -0.312 RESID 72 (C): CA 54.465 54.465 57.702 -3.237 RESID 72 (C): CB 38.458 38.458 29.356 9.102 RESID 72 (C): H 8.557 8.557 8.109 0.448 RESID 73 (A): N 130.318 130.318 125.500 4.818 RESID 73 (A): HA 4.460 4.460 4.760 -0.300 RESID 73 (A): CA 49.597 49.597 49.491 0.106 RESID 73 (A): CB 21.534 21.534 20.353 1.181 RESID 73 (A): H 9.629 9.629 8.790 0.839 RESID 74 (P): HA 4.500 4.500 4.499 0.001 RESID 74 (P): C 176.504 176.504 176.559 -0.055 RESID 74 (P): CA 63.219 63.219 61.953 1.266 RESID 74 (P): CB 31.903 31.903 32.220 -0.317 RESID 75 (I): N 122.019 122.019 114.019 8.000 RESID 75 (I): HA 3.944 3.944 4.001 -0.057 RESID 75 (I): C 175.793 175.793 175.983 -0.190 RESID 75 (I): CA 62.346 62.346 61.712 0.634 RESID 75 (I): CB 38.969 38.969 37.796 1.173 RESID 75 (I): H 7.769 7.769 7.963 -0.194 N HA C CA CB H RESID 3 (E): -1.547 0.036 -0.342 -0.242 -0.420 -0.126 RESID 4 (C): 3.975 0.102 -2.027 ----- 12.946 -0.099 RESID 5 (I): 0.415 -0.109 -1.882 0.430 0.945 0.767 RESID 6 (R): -1.541 -0.269 -1.889 -0.538 1.269 -0.925 RESID 7 (K): -5.675 -0.677 -1.376 1.024 -0.281 -0.808 RESID 8 (W): -6.569 -0.140 -0.548 -0.051 0.701 1.229 RESID 9 (L): 0.365 -0.000 0.679 ----- -2.275 -0.148 RESID 10 (S): -1.587 -0.009 ----- ----- -0.110 -0.100 RESID 11 (C): -1.729 -0.036 ----- ----- 15.728 -0.017 RESID 12 (V): ----- -0.186 ----- 0.741 ----- -0.354 RESID 15 (K): -1.793 0.337 -0.462 1.098 0.442 -0.549 RESID 16 (N): -0.149 0.503 1.317 -1.683 0.796 0.083 RESID 17 (D): -1.354 0.055 0.976 ----- 0.409 -0.215 RESID 18 (C): 1.535 0.742 1.516 ----- 11.489 0.917 RESID 19 (C): 8.234 0.033 -1.022 -3.507 11.040 0.881 RESID 20 (E): -4.803 -0.320 0.094 0.620 0.312 -0.658 RESID 21 (G): 0.978 ----- -0.245 -0.619 ----- 0.319 RESID 22 (L): 1.401 -0.053 -0.518 -0.562 -1.478 0.549 RESID 23 (E): -1.050 -0.003 -0.786 -0.758 -0.666 0.775 RESID 24 (C): 2.849 0.388 ----- ----- 13.673 0.163 RESID 25 (Y): 6.939 0.108 -0.359 ----- 1.617 0.985 RESID 26 (K): 4.863 -0.652 -1.404 1.546 -0.966 0.688 RESID 27 (R): 0.170 -0.627 -1.730 1.207 -0.413 -1.211 RESID 28 (R): 0.861 -0.419 -0.532 0.117 -0.785 -0.283 RESID 29 (H): -0.853 -0.267 -0.897 -0.083 -2.643 0.710 RESID 30 (S): -4.598 -0.017 -0.946 -0.894 -0.258 -0.185 RESID 31 (F): -1.379 0.261 ----- ----- 0.906 -0.544 RESID 32 (E): ----- 0.310 ----- ----- 0.005 ----- RESID 33 (V): 4.822 0.443 0.437 -0.959 2.476 0.403 RESID 34 (C): 0.383 0.427 -0.169 -5.732 14.061 -0.703 RESID 35 (V): 5.133 0.429 ----- 0.077 -0.188 0.931 RESID 36 (P): ----- -0.215 -0.162 0.945 0.307 ----- RESID 37 (I): -1.337 -0.264 ----- 0.490 1.221 0.009 RESID 38 (P): ----- -0.194 0.268 0.482 -0.148 ----- RESID 39 (G): 0.054 ----- -0.337 0.340 ----- 0.343 RESID 40 (F): 0.638 -0.137 -0.351 0.291 -0.096 0.197 RESID 41 (C): -0.758 0.119 0.061 -1.575 13.552 -0.292 RESID 42 (L): -1.013 -0.500 -2.108 0.678 -0.435 0.604 RESID 43 (V): -1.707 -0.577 -2.606 -0.069 -0.871 -1.079 RESID 44 (K): -0.450 -0.893 0.906 0.464 0.408 -1.078 RESID 45 (W): -0.703 -0.345 0.619 1.929 -2.730 1.747 RESID 46 (K): -0.130 -0.357 0.777 0.393 -1.257 0.564 RESID 47 (Q): 0.772 0.531 0.365 ----- -0.481 -0.139 RESID 48 (C): -4.963 -0.071 -1.517 ----- 14.789 -0.026 RESID 49 (D): -0.021 0.036 0.162 0.269 0.326 0.102 RESID 50 (G): 0.634 ----- -1.604 0.674 ----- 0.409 RESID 51 (R): 0.291 0.021 0.304 0.255 1.015 0.139 RESID 52 (E): -0.963 -0.018 1.780 2.574 -0.386 0.309 RESID 53 (R): -0.323 0.008 2.078 -0.513 -0.886 0.576 RESID 54 (D): -2.145 0.020 1.566 ----- -2.387 -0.060 RESID 55 (C): 1.216 0.786 0.291 -4.964 11.228 0.717 RESID 56 (C): 1.049 0.012 -3.543 -5.277 12.650 0.888 RESID 57 (A): -3.365 -0.146 -0.049 0.747 -0.356 -0.409 RESID 58 (G): -1.356 ----- -1.260 -0.405 ----- 0.031 RESID 59 (L): -1.561 0.360 -0.758 -2.190 0.685 0.580 RESID 60 (E): 2.385 0.260 -0.535 ----- 0.595 1.095 RESID 61 (C): -0.735 0.444 -1.484 ----- 14.110 0.026 RESID 62 (W): 5.060 0.280 -0.383 0.690 0.286 1.126 RESID 63 (K): 0.543 -0.000 -0.171 0.443 0.196 -0.176 RESID 64 (R): 1.404 -0.380 0.827 0.454 0.495 -0.188 RESID 65 (S): -3.036 -0.392 0.312 1.033 -0.797 -0.204 RESID 66 (G): -4.132 ----- -0.011 0.925 ----- -0.127 RESID 67 (N): 0.568 -0.187 -0.661 -1.136 -1.189 -0.002 RESID 68 (K): 0.191 -0.126 1.056 0.937 -0.517 0.169 RESID 69 (S): -0.319 0.284 0.335 -0.817 0.791 -0.091 RESID 70 (S): 4.840 0.646 0.920 -0.050 0.748 1.233 RESID 71 (V): -3.267 0.470 1.234 -0.003 3.518 0.647 RESID 72 (C): 2.265 -0.475 -0.312 -3.237 9.102 0.448 RESID 73 (A): 4.818 -0.300 ----- 0.106 1.181 0.839 RESID 74 (P): ----- 0.001 -0.055 1.266 -0.317 ----- RESID 75 (I): 8.000 -0.057 -0.190 0.634 1.173 -0.194 DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 66 Average Difference: -0.163 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 77 Average Difference: -0.017 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 63 Average Difference: 0.265 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.641 ppm Count: 56 Average Difference: 0.214 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 5.633 ppm Count: 66 Average Difference: -2.326 +/- 5.170 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 67 Average Difference: -0.167 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.915 -0.204 RESID 2 (N): C 174.785 174.785 173.693 1.092 RESID 2 (N): CB 38.820 38.820 40.057 -1.237 RESID 3 (E): N 121.744 121.744 121.503 0.241 RESID 3 (E): HA 4.348 4.348 4.816 -0.468 RESID 3 (E): C 176.060 176.060 175.429 0.631 RESID 3 (E): CA 56.267 56.267 55.869 0.398 RESID 3 (E): CB 30.187 30.187 31.244 -1.057 RESID 3 (E): H 8.470 8.470 8.819 -0.349 RESID 4 (C): N 119.765 119.765 117.110 2.655 RESID 4 (C): HA 4.797 4.797 4.750 0.047 RESID 4 (C): C 173.263 173.263 174.757 -1.494 RESID 4 (C): CB 42.301 42.301 30.080 12.221 RESID 4 (C): H 8.317 8.317 8.563 -0.246 RESID 5 (I): N 122.940 122.940 122.648 0.292 RESID 5 (I): HA 3.888 3.888 4.077 -0.189 RESID 5 (I): C 173.890 173.890 175.836 -1.946 RESID 5 (I): CA 62.516 62.516 61.911 0.605 RESID 5 (I): CB 39.280 39.280 38.581 0.699 RESID 5 (I): H 8.912 8.912 8.205 0.707 RESID 6 (R): N 125.981 125.981 126.537 -0.556 RESID 6 (R): HA 3.862 3.862 4.126 -0.264 RESID 6 (R): C 174.259 174.259 176.159 -1.900 RESID 6 (R): CA 56.018 56.018 56.699 -0.681 RESID 6 (R): CB 31.777 31.777 30.703 1.075 RESID 6 (R): H 7.528 7.528 8.427 -0.899 RESID 7 (K): N 116.267 116.267 120.348 -4.081 RESID 7 (K): HA 3.286 3.286 4.091 -0.805 RESID 7 (K): C 175.417 175.417 176.472 -1.055 RESID 7 (K): CA 58.323 58.323 56.646 1.677 RESID 7 (K): CB 32.671 32.671 33.106 -0.435 RESID 7 (K): H 7.558 7.558 8.331 -0.773 RESID 8 (W): N 115.300 115.300 122.361 -7.061 RESID 8 (W): HA 4.260 4.260 4.431 -0.171 RESID 8 (W): C 175.069 175.069 175.617 -0.548 RESID 8 (W): CA 58.008 58.008 58.226 -0.218 RESID 8 (W): CB 27.687 27.687 26.809 0.878 RESID 8 (W): H 9.357 9.357 8.214 1.143 RESID 9 (L): N 120.240 120.240 120.628 -0.388 RESID 9 (L): HA 4.697 4.697 4.646 0.051 RESID 9 (L): C 176.636 176.636 175.943 0.693 RESID 9 (L): CB 42.248 42.248 43.870 -1.622 RESID 9 (L): H 7.701 7.701 8.143 -0.442 RESID 10 (S): N 110.077 110.077 110.206 -0.129 RESID 10 (S): HA 4.704 4.704 4.788 -0.084 RESID 10 (S): CB 64.064 64.064 63.965 0.099 RESID 10 (S): H 8.148 8.148 7.992 0.156 RESID 11 (C): N 121.141 121.141 121.112 0.029 RESID 11 (C): HA 4.870 4.870 4.877 -0.007 RESID 11 (C): CB 44.031 44.031 27.915 16.116 RESID 11 (C): H 8.580 8.580 8.665 -0.085 RESID 12 (V): HA 3.565 3.565 3.735 -0.170 RESID 12 (V): CA 65.197 65.197 65.280 -0.083 RESID 12 (V): H 7.776 7.776 8.182 -0.406 RESID 15 (K): N 117.195 117.195 121.606 -4.411 RESID 15 (K): HA 4.359 4.359 4.155 0.204 RESID 15 (K): C 177.505 177.505 176.691 0.814 RESID 15 (K): CA 59.442 59.442 58.090 1.352 RESID 15 (K): CB 32.571 32.571 32.624 -0.053 RESID 15 (K): H 7.936 7.936 8.592 -0.656 RESID 16 (N): N 115.005 115.005 115.965 -0.960 RESID 16 (N): HA 5.075 5.075 4.656 0.419 RESID 16 (N): C 176.707 176.707 174.976 1.731 RESID 16 (N): CA 53.010 53.010 54.160 -1.150 RESID 16 (N): CB 39.169 39.169 38.609 0.560 RESID 16 (N): H 8.644 8.644 8.343 0.301 RESID 17 (D): N 118.040 118.040 120.153 -2.113 RESID 17 (D): HA 4.863 4.863 4.757 0.106 RESID 17 (D): C 176.756 176.756 176.696 0.060 RESID 17 (D): CB 41.010 41.010 40.503 0.507 RESID 17 (D): H 7.592 7.592 8.451 -0.859 RESID 18 (C): N 119.499 119.499 116.708 2.791 RESID 18 (C): HA 4.900 4.900 4.184 0.716 RESID 18 (C): C 176.186 176.186 174.869 1.317 RESID 18 (C): CB 38.887 38.887 27.470 11.417 RESID 18 (C): H 8.729 8.729 8.338 0.391 RESID 19 (C): N 120.655 120.655 112.483 8.172 RESID 19 (C): HA 4.415 4.415 4.375 0.040 RESID 19 (C): C 171.719 171.719 172.747 -1.028 RESID 19 (C): CA 54.569 54.569 58.134 -3.565 RESID 19 (C): CB 40.917 40.917 29.955 10.962 RESID 19 (C): H 9.086 9.086 8.047 1.039 RESID 20 (E): N 118.445 118.445 122.897 -4.452 RESID 20 (E): HA 3.931 3.931 4.321 -0.390 RESID 20 (E): C 176.509 176.509 176.882 -0.373 RESID 20 (E): CA 57.820 57.820 56.749 1.071 RESID 20 (E): CB 29.903 29.903 29.845 0.059 RESID 20 (E): H 8.155 8.155 8.842 -0.687 RESID 21 (G): N 113.662 113.662 113.284 0.378 RESID 21 (G): C 172.614 172.614 172.770 -0.156 RESID 21 (G): CA 43.531 43.531 44.272 -0.741 RESID 21 (G): H 8.719 8.719 8.514 0.205 RESID 22 (L): N 120.372 120.372 118.561 1.811 RESID 22 (L): HA 5.081 5.081 5.274 -0.193 RESID 22 (L): C 174.927 174.927 175.912 -0.985 RESID 22 (L): CA 52.450 52.450 53.042 -0.592 RESID 22 (L): CB 44.511 44.511 45.989 -1.478 RESID 22 (L): H 7.641 7.641 7.149 0.492 RESID 23 (E): N 117.193 117.193 117.963 -0.770 RESID 23 (E): HA 4.708 4.708 4.621 0.087 RESID 23 (E): C 173.821 173.821 174.500 -0.679 RESID 23 (E): CA 53.332 53.332 54.770 -1.438 RESID 23 (E): CB 32.486 32.486 34.743 -2.257 RESID 23 (E): H 9.299 9.299 8.557 0.742 RESID 24 (C): N 123.260 123.260 123.444 -0.184 RESID 24 (C): HA 4.801 4.801 4.528 0.273 RESID 24 (C): CB 40.295 40.295 26.274 14.021 RESID 24 (C): H 8.953 8.953 8.935 0.018 RESID 25 (Y): N 134.523 134.523 128.998 5.525 RESID 25 (Y): HA 4.813 4.813 4.651 0.162 RESID 25 (Y): C 173.768 173.768 174.655 -0.887 RESID 25 (Y): CB 43.346 43.346 41.508 1.838 RESID 25 (Y): H 9.338 9.338 8.279 1.059 RESID 26 (K): N 127.496 127.496 124.765 2.731 RESID 26 (K): HA 4.096 4.096 4.174 -0.078 RESID 26 (K): C 174.360 174.360 175.707 -1.347 RESID 26 (K): CA 55.938 55.938 55.931 0.007 RESID 26 (K): CB 32.667 32.667 32.244 0.423 RESID 26 (K): H 8.176 8.176 7.347 0.829 RESID 27 (R): N 125.899 125.899 125.673 0.226 RESID 27 (R): HA 4.225 4.225 4.544 -0.319 RESID 27 (R): C 174.385 174.385 175.067 -0.682 RESID 27 (R): CA 55.989 55.989 55.378 0.611 RESID 27 (R): CB 32.009 32.009 32.080 -0.070 RESID 27 (R): H 7.493 7.493 8.362 -0.869 RESID 28 (R): N 121.214 121.214 124.595 -3.381 RESID 28 (R): HA 3.912 3.912 4.248 -0.336 RESID 28 (R): C 176.613 176.613 177.017 -0.404 RESID 28 (R): CA 57.614 57.614 57.719 -0.105 RESID 28 (R): CB 29.675 29.675 30.427 -0.752 RESID 28 (R): H 8.519 8.519 8.569 -0.050 RESID 29 (H): N 116.413 116.413 117.351 -0.938 RESID 29 (H): HA 4.480 4.480 4.454 0.026 RESID 29 (H): C 174.166 174.166 174.980 -0.814 RESID 29 (H): CA 56.020 56.020 57.453 -1.433 RESID 29 (H): CB 28.134 28.134 30.067 -1.933 RESID 29 (H): H 8.771 8.771 8.114 0.657 RESID 30 (S): N 113.403 113.403 113.292 0.111 RESID 30 (S): HA 4.469 4.469 4.631 -0.162 RESID 30 (S): C 173.332 173.332 172.938 0.394 RESID 30 (S): CA 57.257 57.257 56.565 0.692 RESID 30 (S): CB 63.559 63.559 64.384 -0.825 RESID 30 (S): H 7.826 7.826 7.579 0.247 RESID 31 (F): N 118.662 118.662 121.559 -2.897 RESID 31 (F): HA 4.793 4.793 4.470 0.323 RESID 31 (F): CB 40.312 40.312 38.945 1.367 RESID 31 (F): H 7.801 7.801 8.630 -0.829 RESID 32 (E): HA 4.610 4.610 4.303 0.307 RESID 32 (E): CB 30.289 30.289 30.172 0.117 RESID 33 (V): N 121.027 121.027 114.413 6.614 RESID 33 (V): HA 5.101 5.101 4.682 0.419 RESID 33 (V): C 175.754 175.754 175.014 0.740 RESID 33 (V): CA 58.545 58.545 59.547 -1.002 RESID 33 (V): CB 37.464 37.464 35.378 2.086 RESID 33 (V): H 8.581 8.581 8.056 0.525 RESID 34 (C): N 119.365 119.365 118.999 0.366 RESID 34 (C): HA 5.064 5.064 4.658 0.406 RESID 34 (C): C 174.853 174.853 174.681 0.172 RESID 34 (C): CA 54.695 54.695 60.203 -5.508 RESID 34 (C): CB 39.974 39.974 25.615 14.359 RESID 34 (C): H 7.968 7.968 8.717 -0.749 RESID 35 (V): N 122.141 122.141 115.889 6.252 RESID 35 (V): HA 4.468 4.468 3.942 0.526 RESID 35 (V): CA 58.030 58.030 57.599 0.431 RESID 35 (V): CB 33.216 33.216 33.602 -0.386 RESID 35 (V): H 9.611 9.611 8.603 1.008 RESID 36 (P): HA 4.398 4.398 4.612 -0.214 RESID 36 (P): C 176.509 176.509 176.654 -0.145 RESID 36 (P): CA 63.320 63.320 62.465 0.855 RESID 36 (P): CB 32.112 32.112 31.874 0.238 RESID 37 (I): N 125.294 125.294 126.229 -0.935 RESID 37 (I): HA 4.131 4.131 4.348 -0.217 RESID 37 (I): CA 59.790 59.790 59.093 0.697 RESID 37 (I): CB 39.566 39.566 37.781 1.785 RESID 37 (I): H 7.927 7.927 7.951 -0.024 RESID 38 (P): HA 4.337 4.337 4.545 -0.208 RESID 38 (P): C 177.800 177.800 177.540 0.260 RESID 38 (P): CA 64.094 64.094 63.613 0.481 RESID 38 (P): CB 31.731 31.731 31.892 -0.161 RESID 39 (G): N 112.745 112.745 112.669 0.076 RESID 39 (G): C 174.463 174.463 174.833 -0.370 RESID 39 (G): CA 45.463 45.463 45.133 0.330 RESID 39 (G): H 8.843 8.843 8.500 0.343 RESID 40 (F): N 120.803 120.803 120.155 0.648 RESID 40 (F): HA 4.321 4.321 4.474 -0.153 RESID 40 (F): C 174.706 174.706 175.076 -0.370 RESID 40 (F): CA 59.668 59.668 59.225 0.443 RESID 40 (F): CB 39.815 39.815 39.880 -0.066 RESID 40 (F): H 7.762 7.762 7.582 0.180 RESID 41 (C): N 120.807 120.807 122.047 -1.240 RESID 41 (C): HA 4.574 4.574 4.390 0.184 RESID 41 (C): C 171.732 171.732 171.751 -0.019 RESID 41 (C): CA 53.666 53.666 55.347 -1.681 RESID 41 (C): CB 44.109 44.109 30.499 13.610 RESID 41 (C): H 7.040 7.040 7.406 -0.366 RESID 42 (L): N 119.987 119.987 119.842 0.145 RESID 42 (L): HA 4.272 4.272 4.900 -0.628 RESID 42 (L): C 173.872 173.872 176.405 -2.533 RESID 42 (L): CA 54.003 54.003 53.274 0.729 RESID 42 (L): CB 43.826 43.826 45.135 -1.309 RESID 42 (L): H 8.728 8.728 8.236 0.492 RESID 43 (V): N 115.632 115.632 115.864 -0.232 RESID 43 (V): HA 3.808 3.808 4.429 -0.621 RESID 43 (V): C 173.751 173.751 175.943 -2.192 RESID 43 (V): CA 60.258 60.258 60.411 -0.153 RESID 43 (V): CB 32.857 32.857 34.177 -1.320 RESID 43 (V): H 7.192 7.192 8.109 -0.917 RESID 44 (K): N 117.023 117.023 115.836 1.187 RESID 44 (K): HA 3.230 3.230 4.083 -0.853 RESID 44 (K): C 176.385 176.385 175.066 1.319 RESID 44 (K): CA 58.773 58.773 57.598 1.175 RESID 44 (K): CB 32.031 32.031 32.022 0.009 RESID 44 (K): H 7.531 7.531 8.613 -1.082 RESID 45 (W): N 117.377 117.377 117.879 -0.502 RESID 45 (W): HA 4.447 4.447 4.840 -0.393 RESID 45 (W): C 175.675 175.675 175.615 0.060 RESID 45 (W): CA 58.021 58.021 56.219 1.802 RESID 45 (W): CB 27.995 27.995 29.961 -1.966 RESID 45 (W): H 9.364 9.364 7.707 1.657 RESID 46 (K): N 119.913 119.913 118.822 1.091 RESID 46 (K): HA 4.390 4.390 4.814 -0.424 RESID 46 (K): C 176.776 176.776 174.731 2.045 RESID 46 (K): CA 55.161 55.161 54.199 0.962 RESID 46 (K): CB 33.666 33.666 36.053 -2.387 RESID 46 (K): H 7.985 7.985 7.514 0.471 RESID 47 (Q): N 121.031 121.031 119.867 1.164 RESID 47 (Q): HA 4.879 4.879 4.516 0.363 RESID 47 (Q): C 177.118 177.118 177.089 0.029 RESID 47 (Q): CB 28.555 28.555 29.145 -0.590 RESID 47 (Q): H 8.623 8.623 8.766 -0.143 RESID 48 (C): N 115.456 115.456 121.670 -6.214 RESID 48 (C): HA 4.756 4.756 4.645 0.111 RESID 48 (C): C 173.978 173.978 175.715 -1.737 RESID 48 (C): CB 43.989 43.989 28.526 15.463 RESID 48 (C): H 8.365 8.365 8.810 -0.445 RESID 49 (D): N 123.208 123.208 123.717 -0.509 RESID 49 (D): HA 4.448 4.448 4.442 0.006 RESID 49 (D): C 177.773 177.773 177.153 0.620 RESID 49 (D): CA 56.988 56.988 56.347 0.640 RESID 49 (D): CB 41.080 41.080 41.135 -0.055 RESID 49 (D): H 7.839 7.839 7.596 0.243 RESID 50 (G): N 115.583 115.583 115.086 0.497 RESID 50 (G): C 173.522 173.522 175.054 -1.532 RESID 50 (G): CA 46.284 46.284 46.049 0.235 RESID 50 (G): H 9.371 9.371 9.066 0.305 RESID 51 (R): N 122.794 122.794 122.001 0.793 RESID 51 (R): HA 4.658 4.658 4.622 0.036 RESID 51 (R): C 176.977 176.977 176.831 0.146 RESID 51 (R): CA 54.752 54.752 54.597 0.155 RESID 51 (R): CB 31.083 31.083 29.889 1.194 RESID 51 (R): H 8.199 8.199 7.942 0.257 RESID 52 (E): N 117.957 117.957 118.788 -0.831 RESID 52 (E): HA 4.074 4.074 4.080 -0.006 RESID 52 (E): C 178.254 178.254 176.431 1.823 RESID 52 (E): CA 61.230 61.230 58.714 2.516 RESID 52 (E): CB 28.808 28.808 29.148 -0.340 RESID 52 (E): H 8.992 8.992 8.691 0.301 RESID 53 (R): N 116.423 116.423 116.771 -0.348 RESID 53 (R): HA 4.564 4.564 4.557 0.007 RESID 53 (R): C 177.327 177.327 175.294 2.033 RESID 53 (R): CA 55.480 55.480 55.934 -0.454 RESID 53 (R): CB 29.265 29.265 30.229 -0.964 RESID 53 (R): H 8.513 8.513 7.927 0.586 RESID 54 (D): N 118.043 118.043 120.203 -2.160 RESID 54 (D): HA 4.815 4.815 4.807 0.008 RESID 54 (D): C 176.941 176.941 175.368 1.573 RESID 54 (D): CB 40.747 40.747 43.785 -3.038 RESID 54 (D): H 7.933 7.933 8.101 -0.168 RESID 55 (C): N 118.999 118.999 118.578 0.421 RESID 55 (C): HA 4.977 4.977 4.177 0.800 RESID 55 (C): C 175.757 175.757 176.102 -0.345 RESID 55 (C): CA 55.989 55.989 59.771 -3.782 RESID 55 (C): CB 38.434 38.434 27.488 10.946 RESID 55 (C): H 8.222 8.222 7.559 0.663 RESID 56 (C): N 121.139 121.139 119.917 1.222 RESID 56 (C): HA 4.334 4.334 4.316 0.018 RESID 56 (C): C 171.957 171.957 175.571 -3.614 RESID 56 (C): CA 54.491 54.491 59.892 -5.401 RESID 56 (C): CB 41.013 41.013 28.333 12.680 RESID 56 (C): H 8.999 8.999 8.085 0.914 RESID 57 (A): N 120.553 120.553 124.622 -4.069 RESID 57 (A): HA 4.073 4.073 4.133 -0.060 RESID 57 (A): C 178.248 178.248 178.258 -0.010 RESID 57 (A): CA 53.764 53.764 53.190 0.574 RESID 57 (A): CB 18.397 18.397 18.381 0.016 RESID 57 (A): H 8.084 8.084 8.550 -0.466 RESID 58 (G): N 110.247 110.247 111.616 -1.369 RESID 58 (G): C 173.204 173.204 173.822 -0.618 RESID 58 (G): CA 44.758 44.758 44.757 0.001 RESID 58 (G): H 8.713 8.713 8.591 0.122 RESID 59 (L): N 120.155 120.155 121.449 -1.294 RESID 59 (L): HA 4.966 4.966 4.579 0.387 RESID 59 (L): C 175.349 175.349 176.032 -0.683 RESID 59 (L): CA 52.445 52.445 54.712 -2.267 RESID 59 (L): CB 44.484 44.484 43.477 1.007 RESID 59 (L): H 7.901 7.901 7.342 0.559 RESID 60 (E): N 117.726 117.726 114.367 3.359 RESID 60 (E): HA 4.679 4.679 4.496 0.183 RESID 60 (E): C 174.016 174.016 174.610 -0.594 RESID 60 (E): CB 32.595 32.595 32.128 0.467 RESID 60 (E): H 9.145 9.145 8.101 1.044 RESID 61 (C): N 122.299 122.299 122.201 0.098 RESID 61 (C): HA 4.846 4.846 4.457 0.389 RESID 61 (C): C 173.374 173.374 174.807 -1.433 RESID 61 (C): CB 39.474 39.474 25.468 14.006 RESID 61 (C): H 9.064 9.064 8.965 0.099 RESID 62 (W): N 135.668 135.668 130.992 4.676 RESID 62 (W): HA 4.898 4.898 4.605 0.293 RESID 62 (W): C 174.430 174.430 174.723 -0.293 RESID 62 (W): CA 56.466 56.466 55.898 0.568 RESID 62 (W): CB 30.985 30.985 30.888 0.097 RESID 62 (W): H 9.434 9.434 8.582 0.852 RESID 63 (K): N 128.624 128.624 128.117 0.507 RESID 63 (K): HA 4.347 4.347 4.387 -0.040 RESID 63 (K): C 175.409 175.409 175.717 -0.308 RESID 63 (K): CA 55.621 55.621 55.255 0.366 RESID 63 (K): CB 32.518 32.518 32.575 -0.057 RESID 63 (K): H 8.392 8.392 8.660 -0.268 RESID 64 (R): N 125.507 125.507 124.929 0.578 RESID 64 (R): HA 3.935 3.935 4.346 -0.411 RESID 64 (R): C 175.704 175.704 174.974 0.730 RESID 64 (R): CA 55.854 55.854 55.445 0.409 RESID 64 (R): CB 32.496 32.496 32.281 0.215 RESID 64 (R): H 7.877 7.877 8.038 -0.161 RESID 65 (S): N 115.709 115.709 117.382 -1.673 RESID 65 (S): HA 4.306 4.306 4.728 -0.422 RESID 65 (S): C 175.289 175.289 174.956 0.333 RESID 65 (S): CA 58.778 58.778 57.843 0.935 RESID 65 (S): CB 63.667 63.667 64.545 -0.878 RESID 65 (S): H 8.198 8.198 8.343 -0.145 RESID 66 (G): N 110.671 110.671 113.698 -3.027 RESID 66 (G): C 174.634 174.634 174.887 -0.253 RESID 66 (G): CA 46.080 46.080 45.106 0.974 RESID 66 (G): H 8.675 8.675 8.630 0.045 RESID 67 (N): N 118.608 118.608 117.987 0.621 RESID 67 (N): HA 4.662 4.662 4.825 -0.163 RESID 67 (N): C 175.108 175.108 175.566 -0.458 RESID 67 (N): CA 52.755 52.755 53.523 -0.768 RESID 67 (N): CB 38.500 38.500 39.697 -1.197 RESID 67 (N): H 8.374 8.374 8.507 -0.133 RESID 68 (K): N 119.218 119.218 119.463 -0.245 RESID 68 (K): HA 4.330 4.330 4.439 -0.109 RESID 68 (K): C 176.405 176.405 175.350 1.055 RESID 68 (K): CA 56.407 56.407 55.406 1.001 RESID 68 (K): CB 33.907 33.907 34.671 -0.764 RESID 68 (K): H 7.816 7.816 7.765 0.051 RESID 69 (S): N 115.165 115.165 116.016 -0.851 RESID 69 (S): HA 4.615 4.615 4.354 0.261 RESID 69 (S): C 174.381 174.381 174.096 0.285 RESID 69 (S): CA 57.773 57.773 58.423 -0.650 RESID 69 (S): CB 64.533 64.533 63.680 0.853 RESID 69 (S): H 8.176 8.176 8.307 -0.131 RESID 70 (S): N 121.583 121.583 116.768 4.815 RESID 70 (S): HA 5.011 5.011 4.387 0.624 RESID 70 (S): C 175.256 175.256 174.304 0.952 RESID 70 (S): CA 58.455 58.455 58.899 -0.444 RESID 70 (S): CB 63.987 63.987 63.183 0.804 RESID 70 (S): H 9.539 9.539 8.247 1.292 RESID 71 (V): N 115.977 115.977 119.718 -3.741 RESID 71 (V): HA 5.338 5.338 5.092 0.246 RESID 71 (V): C 176.220 176.220 175.175 1.045 RESID 71 (V): CA 58.655 58.655 59.565 -0.909 RESID 71 (V): CB 37.422 37.422 34.637 2.785 RESID 71 (V): H 8.502 8.502 7.782 0.720 RESID 72 (C): N 120.794 120.794 118.829 1.965 RESID 72 (C): HA 5.025 5.025 5.515 -0.490 RESID 72 (C): C 174.142 174.142 174.656 -0.514 RESID 72 (C): CA 54.465 54.465 57.879 -3.413 RESID 72 (C): CB 38.458 38.458 28.935 9.523 RESID 72 (C): H 8.557 8.557 8.201 0.356 RESID 73 (A): N 130.318 130.318 125.773 4.545 RESID 73 (A): HA 4.460 4.460 4.801 -0.341 RESID 73 (A): CA 49.597 49.597 49.528 0.069 RESID 73 (A): CB 21.534 21.534 20.365 1.169 RESID 73 (A): H 9.629 9.629 8.763 0.866 RESID 74 (P): HA 4.500 4.500 4.510 -0.010 RESID 74 (P): C 176.504 176.504 176.705 -0.201 RESID 74 (P): CA 63.219 63.219 61.939 1.280 RESID 74 (P): CB 31.903 31.903 32.351 -0.448 RESID 75 (I): N 122.019 122.019 115.438 6.581 RESID 75 (I): HA 3.944 3.944 4.079 -0.135 RESID 75 (I): C 175.793 175.793 175.916 -0.123 RESID 75 (I): CA 62.346 62.346 61.885 0.461 RESID 75 (I): CB 38.969 38.969 37.740 1.229 RESID 75 (I): H 7.769 7.769 8.135 -0.366 N HA C CA CB H RESID 3 (E): 0.241 -0.468 0.631 0.398 -1.057 -0.349 RESID 4 (C): 2.655 0.047 -1.494 ----- 12.221 -0.246 RESID 5 (I): 0.292 -0.189 -1.946 0.605 0.699 0.707 RESID 6 (R): -0.556 -0.264 -1.900 -0.681 1.075 -0.899 RESID 7 (K): -4.081 -0.805 -1.055 1.677 -0.435 -0.773 RESID 8 (W): -7.061 -0.171 -0.548 -0.218 0.878 1.143 RESID 9 (L): -0.388 0.051 0.693 ----- -1.622 -0.442 RESID 10 (S): -0.129 -0.084 ----- ----- 0.099 0.156 RESID 11 (C): 0.029 -0.007 ----- ----- 16.116 -0.085 RESID 12 (V): ----- -0.170 ----- -0.083 ----- -0.406 RESID 15 (K): -4.411 0.204 0.814 1.352 -0.053 -0.656 RESID 16 (N): -0.960 0.419 1.731 -1.150 0.560 0.301 RESID 17 (D): -2.113 0.106 0.060 ----- 0.507 -0.859 RESID 18 (C): 2.791 0.716 1.317 ----- 11.417 0.391 RESID 19 (C): 8.172 0.040 -1.028 -3.565 10.962 1.039 RESID 20 (E): -4.452 -0.390 -0.373 1.071 0.059 -0.687 RESID 21 (G): 0.378 ----- -0.156 -0.741 ----- 0.205 RESID 22 (L): 1.811 -0.193 -0.985 -0.592 -1.478 0.492 RESID 23 (E): -0.770 0.087 -0.679 -1.438 -2.257 0.742 RESID 24 (C): -0.184 0.273 ----- ----- 14.021 0.018 RESID 25 (Y): 5.525 0.162 -0.887 ----- 1.838 1.059 RESID 26 (K): 2.731 -0.078 -1.347 0.007 0.423 0.829 RESID 27 (R): 0.226 -0.319 -0.682 0.611 -0.070 -0.869 RESID 28 (R): -3.381 -0.336 -0.404 -0.105 -0.752 -0.050 RESID 29 (H): -0.938 0.026 -0.814 -1.433 -1.933 0.657 RESID 30 (S): 0.111 -0.162 0.394 0.692 -0.825 0.247 RESID 31 (F): -2.897 0.323 ----- ----- 1.367 -0.829 RESID 32 (E): ----- 0.307 ----- ----- 0.117 ----- RESID 33 (V): 6.614 0.419 0.740 -1.002 2.086 0.525 RESID 34 (C): 0.366 0.406 0.172 -5.508 14.359 -0.749 RESID 35 (V): 6.252 0.526 ----- 0.431 -0.386 1.008 RESID 36 (P): ----- -0.214 -0.145 0.855 0.238 ----- RESID 37 (I): -0.935 -0.217 ----- 0.697 1.785 -0.024 RESID 38 (P): ----- -0.208 0.260 0.481 -0.161 ----- RESID 39 (G): 0.076 ----- -0.370 0.330 ----- 0.343 RESID 40 (F): 0.648 -0.153 -0.370 0.443 -0.066 0.180 RESID 41 (C): -1.240 0.184 -0.019 -1.681 13.610 -0.366 RESID 42 (L): 0.145 -0.628 -2.533 0.729 -1.309 0.492 RESID 43 (V): -0.232 -0.621 -2.192 -0.153 -1.320 -0.917 RESID 44 (K): 1.187 -0.853 1.319 1.175 0.009 -1.082 RESID 45 (W): -0.502 -0.393 0.060 1.802 -1.966 1.657 RESID 46 (K): 1.091 -0.424 2.045 0.962 -2.387 0.471 RESID 47 (Q): 1.164 0.363 0.029 ----- -0.590 -0.143 RESID 48 (C): -6.214 0.111 -1.737 ----- 15.463 -0.445 RESID 49 (D): -0.509 0.006 0.620 0.640 -0.055 0.243 RESID 50 (G): 0.497 ----- -1.532 0.235 ----- 0.305 RESID 51 (R): 0.793 0.036 0.146 0.155 1.194 0.257 RESID 52 (E): -0.831 -0.006 1.823 2.516 -0.340 0.301 RESID 53 (R): -0.348 0.007 2.033 -0.454 -0.964 0.586 RESID 54 (D): -2.160 0.008 1.573 ----- -3.038 -0.168 RESID 55 (C): 0.421 0.800 -0.345 -3.782 10.946 0.663 RESID 56 (C): 1.222 0.018 -3.614 -5.401 12.680 0.914 RESID 57 (A): -4.069 -0.060 -0.010 0.574 0.016 -0.466 RESID 58 (G): -1.369 ----- -0.618 0.001 ----- 0.122 RESID 59 (L): -1.294 0.387 -0.683 -2.267 1.007 0.559 RESID 60 (E): 3.359 0.183 -0.594 ----- 0.467 1.044 RESID 61 (C): 0.098 0.389 -1.433 ----- 14.006 0.099 RESID 62 (W): 4.676 0.293 -0.293 0.568 0.097 0.852 RESID 63 (K): 0.507 -0.040 -0.308 0.366 -0.057 -0.268 RESID 64 (R): 0.578 -0.411 0.730 0.409 0.215 -0.161 RESID 65 (S): -1.673 -0.422 0.333 0.935 -0.878 -0.145 RESID 66 (G): -3.027 ----- -0.253 0.974 ----- 0.045 RESID 67 (N): 0.621 -0.163 -0.458 -0.768 -1.197 -0.133 RESID 68 (K): -0.245 -0.109 1.055 1.001 -0.764 0.051 RESID 69 (S): -0.851 0.261 0.285 -0.650 0.853 -0.131 RESID 70 (S): 4.815 0.624 0.952 -0.444 0.804 1.292 RESID 71 (V): -3.741 0.246 1.045 -0.909 2.785 0.720 RESID 72 (C): 1.965 -0.490 -0.514 -3.413 9.523 0.356 RESID 73 (A): 4.545 -0.341 ----- 0.069 1.169 0.866 RESID 74 (P): ----- -0.010 -0.201 1.280 -0.448 ----- RESID 75 (I): 6.581 -0.135 -0.123 0.461 1.229 -0.366 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 66 Average Difference: -0.176 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 77 Average Difference: -0.008 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 63 Average Difference: 0.170 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 56 Average Difference: 0.213 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 5.680 ppm Count: 66 Average Difference: -2.261 +/- 5.250 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 67 Average Difference: -0.138 +/- 0.619 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.809 -0.098 RESID 2 (N): C 174.785 174.785 174.878 -0.093 RESID 2 (N): CB 38.820 38.820 39.016 -0.195 RESID 3 (E): N 121.744 121.744 120.163 1.581 RESID 3 (E): HA 4.348 4.348 4.215 0.133 RESID 3 (E): C 176.060 176.060 176.001 0.059 RESID 3 (E): CA 56.267 56.267 56.846 -0.579 RESID 3 (E): CB 30.187 30.187 30.289 -0.102 RESID 3 (E): H 8.470 8.470 8.502 -0.032 RESID 4 (C): N 119.765 119.765 115.639 4.126 RESID 4 (C): HA 4.797 4.797 4.779 0.018 RESID 4 (C): C 173.263 173.263 174.334 -1.071 RESID 4 (C): CB 42.301 42.301 30.511 11.790 RESID 4 (C): H 8.317 8.317 8.546 -0.229 RESID 5 (I): N 122.940 122.940 122.311 0.629 RESID 5 (I): HA 3.888 3.888 4.006 -0.118 RESID 5 (I): C 173.890 173.890 175.774 -1.884 RESID 5 (I): CA 62.516 62.516 61.840 0.675 RESID 5 (I): CB 39.280 39.280 38.094 1.186 RESID 5 (I): H 8.912 8.912 8.043 0.869 RESID 6 (R): N 125.981 125.981 127.808 -1.827 RESID 6 (R): HA 3.862 3.862 4.114 -0.252 RESID 6 (R): C 174.259 174.259 176.053 -1.794 RESID 6 (R): CA 56.018 56.018 56.517 -0.499 RESID 6 (R): CB 31.777 31.777 30.538 1.239 RESID 6 (R): H 7.528 7.528 8.451 -0.923 RESID 7 (K): N 116.267 116.267 121.870 -5.603 RESID 7 (K): HA 3.286 3.286 3.931 -0.645 RESID 7 (K): C 175.417 175.417 176.792 -1.375 RESID 7 (K): CA 58.323 58.323 57.254 1.069 RESID 7 (K): CB 32.671 32.671 32.831 -0.160 RESID 7 (K): H 7.558 7.558 8.358 -0.800 RESID 8 (W): N 115.300 115.300 122.117 -6.817 RESID 8 (W): HA 4.260 4.260 4.306 -0.046 RESID 8 (W): C 175.069 175.069 175.584 -0.515 RESID 8 (W): CA 58.008 58.008 57.958 0.050 RESID 8 (W): CB 27.687 27.687 26.997 0.690 RESID 8 (W): H 9.357 9.357 8.086 1.271 RESID 9 (L): N 120.240 120.240 119.574 0.666 RESID 9 (L): HA 4.697 4.697 4.674 0.023 RESID 9 (L): C 176.636 176.636 176.007 0.629 RESID 9 (L): CB 42.248 42.248 44.376 -2.127 RESID 9 (L): H 7.701 7.701 7.929 -0.228 RESID 10 (S): N 110.077 110.077 111.864 -1.787 RESID 10 (S): HA 4.704 4.704 4.951 -0.247 RESID 10 (S): CB 64.064 64.064 64.132 -0.067 RESID 10 (S): H 8.148 8.148 8.223 -0.075 RESID 11 (C): N 121.141 121.141 125.675 -4.534 RESID 11 (C): HA 4.870 4.870 4.687 0.183 RESID 11 (C): CB 44.031 44.031 27.442 16.589 RESID 11 (C): H 8.580 8.580 9.252 -0.672 RESID 12 (V): HA 3.565 3.565 4.061 -0.496 RESID 12 (V): CA 65.197 65.197 64.853 0.343 RESID 12 (V): H 7.776 7.776 7.598 0.178 RESID 15 (K): N 117.195 117.195 123.457 -6.262 RESID 15 (K): HA 4.359 4.359 4.124 0.235 RESID 15 (K): C 177.505 177.505 177.582 -0.077 RESID 15 (K): CA 59.442 59.442 58.173 1.269 RESID 15 (K): CB 32.571 32.571 32.344 0.226 RESID 15 (K): H 7.936 7.936 8.509 -0.573 RESID 16 (N): N 115.005 115.005 117.551 -2.546 RESID 16 (N): HA 5.075 5.075 4.519 0.556 RESID 16 (N): C 176.707 176.707 174.751 1.956 RESID 16 (N): CA 53.010 53.010 55.154 -2.144 RESID 16 (N): CB 39.169 39.169 37.904 1.265 RESID 16 (N): H 8.644 8.644 8.581 0.063 RESID 17 (D): N 118.040 118.040 117.844 0.196 RESID 17 (D): HA 4.863 4.863 4.754 0.109 RESID 17 (D): C 176.756 176.756 175.889 0.867 RESID 17 (D): CB 41.010 41.010 40.018 0.992 RESID 17 (D): H 7.592 7.592 7.684 -0.092 RESID 18 (C): N 119.499 119.499 118.388 1.111 RESID 18 (C): HA 4.900 4.900 4.204 0.696 RESID 18 (C): C 176.186 176.186 174.589 1.597 RESID 18 (C): CB 38.887 38.887 27.597 11.290 RESID 18 (C): H 8.729 8.729 7.690 1.039 RESID 19 (C): N 120.655 120.655 113.045 7.610 RESID 19 (C): HA 4.415 4.415 4.370 0.045 RESID 19 (C): C 171.719 171.719 172.769 -1.050 RESID 19 (C): CA 54.569 54.569 58.041 -3.472 RESID 19 (C): CB 40.917 40.917 29.572 11.345 RESID 19 (C): H 9.086 9.086 7.981 1.105 RESID 20 (E): N 118.445 118.445 123.127 -4.682 RESID 20 (E): HA 3.931 3.931 4.347 -0.416 RESID 20 (E): C 176.509 176.509 176.297 0.212 RESID 20 (E): CA 57.820 57.820 56.658 1.162 RESID 20 (E): CB 29.903 29.903 29.962 -0.059 RESID 20 (E): H 8.155 8.155 8.867 -0.712 RESID 21 (G): N 113.662 113.662 113.009 0.653 RESID 21 (G): C 172.614 172.614 172.696 -0.082 RESID 21 (G): CA 43.531 43.531 44.244 -0.713 RESID 21 (G): H 8.719 8.719 8.536 0.183 RESID 22 (L): N 120.372 120.372 118.389 1.983 RESID 22 (L): HA 5.081 5.081 5.162 -0.081 RESID 22 (L): C 174.927 174.927 175.774 -0.847 RESID 22 (L): CA 52.450 52.450 52.725 -0.275 RESID 22 (L): CB 44.511 44.511 45.713 -1.202 RESID 22 (L): H 7.641 7.641 7.217 0.424 RESID 23 (E): N 117.193 117.193 118.227 -1.034 RESID 23 (E): HA 4.708 4.708 4.556 0.152 RESID 23 (E): C 173.821 173.821 175.159 -1.338 RESID 23 (E): CA 53.332 53.332 54.397 -1.065 RESID 23 (E): CB 32.486 32.486 33.870 -1.384 RESID 23 (E): H 9.299 9.299 8.369 0.930 RESID 24 (C): N 123.260 123.260 125.254 -1.994 RESID 24 (C): HA 4.801 4.801 4.322 0.479 RESID 24 (C): CB 40.295 40.295 26.329 13.966 RESID 24 (C): H 8.953 8.953 8.811 0.142 RESID 25 (Y): N 134.523 134.523 128.282 6.241 RESID 25 (Y): HA 4.813 4.813 4.851 -0.038 RESID 25 (Y): C 173.768 173.768 173.938 -0.170 RESID 25 (Y): CB 43.346 43.346 42.248 1.098 RESID 25 (Y): H 9.338 9.338 8.685 0.653 RESID 26 (K): N 127.496 127.496 121.366 6.130 RESID 26 (K): HA 4.096 4.096 4.483 -0.387 RESID 26 (K): C 174.360 174.360 174.674 -0.314 RESID 26 (K): CA 55.938 55.938 54.818 1.121 RESID 26 (K): CB 32.667 32.667 34.292 -1.625 RESID 26 (K): H 8.176 8.176 7.500 0.676 RESID 27 (R): N 125.899 125.899 121.166 4.733 RESID 27 (R): HA 4.225 4.225 4.471 -0.246 RESID 27 (R): C 174.385 174.385 176.226 -1.841 RESID 27 (R): CA 55.989 55.989 54.590 1.399 RESID 27 (R): CB 32.009 32.009 31.927 0.082 RESID 27 (R): H 7.493 7.493 8.505 -1.012 RESID 28 (R): N 121.214 121.214 121.508 -0.294 RESID 28 (R): HA 3.912 3.912 4.306 -0.394 RESID 28 (R): C 176.613 176.613 177.607 -0.994 RESID 28 (R): CA 57.614 57.614 57.705 -0.091 RESID 28 (R): CB 29.675 29.675 30.099 -0.424 RESID 28 (R): H 8.519 8.519 8.693 -0.174 RESID 29 (H): N 116.413 116.413 118.356 -1.943 RESID 29 (H): HA 4.480 4.480 4.612 -0.132 RESID 29 (H): C 174.166 174.166 175.687 -1.521 RESID 29 (H): CA 56.020 56.020 57.216 -1.196 RESID 29 (H): CB 28.134 28.134 30.541 -2.408 RESID 29 (H): H 8.771 8.771 8.372 0.399 RESID 30 (S): N 113.403 113.403 115.145 -1.742 RESID 30 (S): HA 4.469 4.469 4.413 0.056 RESID 30 (S): C 173.332 173.332 173.843 -0.511 RESID 30 (S): CA 57.257 57.257 58.885 -1.628 RESID 30 (S): CB 63.559 63.559 63.788 -0.229 RESID 30 (S): H 7.826 7.826 8.040 -0.214 RESID 31 (F): N 118.662 118.662 116.794 1.868 RESID 31 (F): HA 4.793 4.793 4.710 0.083 RESID 31 (F): CB 40.312 40.312 40.029 0.283 RESID 31 (F): H 7.801 7.801 7.550 0.251 RESID 32 (E): HA 4.610 4.610 4.493 0.117 RESID 32 (E): CB 30.289 30.289 29.576 0.713 RESID 33 (V): N 121.027 121.027 119.777 1.250 RESID 33 (V): HA 5.101 5.101 4.531 0.570 RESID 33 (V): C 175.754 175.754 175.113 0.641 RESID 33 (V): CA 58.545 58.545 60.904 -2.359 RESID 33 (V): CB 37.464 37.464 36.457 1.007 RESID 33 (V): H 8.581 8.581 7.987 0.594 RESID 34 (C): N 119.365 119.365 122.680 -3.315 RESID 34 (C): HA 5.064 5.064 4.539 0.525 RESID 34 (C): C 174.853 174.853 174.789 0.064 RESID 34 (C): CA 54.695 54.695 59.725 -5.030 RESID 34 (C): CB 39.974 39.974 26.133 13.841 RESID 34 (C): H 7.968 7.968 8.817 -0.849 RESID 35 (V): N 122.141 122.141 116.257 5.884 RESID 35 (V): HA 4.468 4.468 3.982 0.486 RESID 35 (V): CA 58.030 58.030 57.362 0.668 RESID 35 (V): CB 33.216 33.216 32.945 0.271 RESID 35 (V): H 9.611 9.611 8.626 0.985 RESID 36 (P): HA 4.398 4.398 4.536 -0.138 RESID 36 (P): C 176.509 176.509 176.664 -0.155 RESID 36 (P): CA 63.320 63.320 62.244 1.076 RESID 36 (P): CB 32.112 32.112 31.627 0.485 RESID 37 (I): N 125.294 125.294 126.541 -1.247 RESID 37 (I): HA 4.131 4.131 4.253 -0.122 RESID 37 (I): CA 59.790 59.790 59.293 0.497 RESID 37 (I): CB 39.566 39.566 37.607 1.959 RESID 37 (I): H 7.927 7.927 7.777 0.150 RESID 38 (P): HA 4.337 4.337 4.519 -0.182 RESID 38 (P): C 177.800 177.800 177.539 0.261 RESID 38 (P): CA 64.094 64.094 63.551 0.543 RESID 38 (P): CB 31.731 31.731 31.968 -0.237 RESID 39 (G): N 112.745 112.745 112.296 0.449 RESID 39 (G): C 174.463 174.463 174.808 -0.345 RESID 39 (G): CA 45.463 45.463 45.217 0.246 RESID 39 (G): H 8.843 8.843 8.479 0.364 RESID 40 (F): N 120.803 120.803 120.137 0.666 RESID 40 (F): HA 4.321 4.321 4.438 -0.117 RESID 40 (F): C 174.706 174.706 174.662 0.044 RESID 40 (F): CA 59.668 59.668 59.288 0.381 RESID 40 (F): CB 39.815 39.815 40.013 -0.198 RESID 40 (F): H 7.762 7.762 7.546 0.216 RESID 41 (C): N 120.807 120.807 120.901 -0.094 RESID 41 (C): HA 4.574 4.574 4.621 -0.047 RESID 41 (C): C 171.732 171.732 171.826 -0.094 RESID 41 (C): CA 53.666 53.666 55.115 -1.449 RESID 41 (C): CB 44.109 44.109 30.734 13.375 RESID 41 (C): H 7.040 7.040 7.272 -0.232 RESID 42 (L): N 119.987 119.987 119.536 0.451 RESID 42 (L): HA 4.272 4.272 4.858 -0.586 RESID 42 (L): C 173.872 173.872 176.319 -2.447 RESID 42 (L): CA 54.003 54.003 53.271 0.732 RESID 42 (L): CB 43.826 43.826 45.279 -1.453 RESID 42 (L): H 8.728 8.728 8.168 0.560 RESID 43 (V): N 115.632 115.632 115.881 -0.249 RESID 43 (V): HA 3.808 3.808 4.387 -0.579 RESID 43 (V): C 173.751 173.751 176.092 -2.341 RESID 43 (V): CA 60.258 60.258 60.494 -0.236 RESID 43 (V): CB 32.857 32.857 34.066 -1.209 RESID 43 (V): H 7.192 7.192 8.103 -0.911 RESID 44 (K): N 117.023 117.023 118.136 -1.113 RESID 44 (K): HA 3.230 3.230 4.118 -0.888 RESID 44 (K): C 176.385 176.385 175.558 0.827 RESID 44 (K): CA 58.773 58.773 58.176 0.597 RESID 44 (K): CB 32.031 32.031 31.811 0.220 RESID 44 (K): H 7.531 7.531 8.641 -1.110 RESID 45 (W): N 117.377 117.377 118.173 -0.796 RESID 45 (W): HA 4.447 4.447 4.788 -0.341 RESID 45 (W): C 175.675 175.675 175.028 0.647 RESID 45 (W): CA 58.021 58.021 56.091 1.930 RESID 45 (W): CB 27.995 27.995 30.732 -2.737 RESID 45 (W): H 9.364 9.364 7.624 1.740 RESID 46 (K): N 119.913 119.913 120.080 -0.167 RESID 46 (K): HA 4.390 4.390 4.749 -0.359 RESID 46 (K): C 176.776 176.776 176.042 0.734 RESID 46 (K): CA 55.161 55.161 54.762 0.399 RESID 46 (K): CB 33.666 33.666 34.907 -1.241 RESID 46 (K): H 7.985 7.985 7.418 0.567 RESID 47 (Q): N 121.031 121.031 120.381 0.650 RESID 47 (Q): HA 4.879 4.879 4.332 0.547 RESID 47 (Q): C 177.118 177.118 176.731 0.387 RESID 47 (Q): CB 28.555 28.555 29.025 -0.470 RESID 47 (Q): H 8.623 8.623 8.774 -0.151 RESID 48 (C): N 115.456 115.456 120.144 -4.688 RESID 48 (C): HA 4.756 4.756 4.830 -0.074 RESID 48 (C): C 173.978 173.978 175.506 -1.528 RESID 48 (C): CB 43.989 43.989 29.411 14.578 RESID 48 (C): H 8.365 8.365 8.400 -0.035 RESID 49 (D): N 123.208 123.208 123.722 -0.514 RESID 49 (D): HA 4.448 4.448 4.409 0.039 RESID 49 (D): C 177.773 177.773 177.671 0.102 RESID 49 (D): CA 56.988 56.988 56.361 0.627 RESID 49 (D): CB 41.080 41.080 40.537 0.543 RESID 49 (D): H 7.839 7.839 7.752 0.087 RESID 50 (G): N 115.583 115.583 115.998 -0.415 RESID 50 (G): C 173.522 173.522 175.221 -1.699 RESID 50 (G): CA 46.284 46.284 45.546 0.738 RESID 50 (G): H 9.371 9.371 8.919 0.452 RESID 51 (R): N 122.794 122.794 122.202 0.592 RESID 51 (R): HA 4.658 4.658 4.646 0.012 RESID 51 (R): C 176.977 176.977 176.925 0.052 RESID 51 (R): CA 54.752 54.752 54.386 0.365 RESID 51 (R): CB 31.083 31.083 29.528 1.555 RESID 51 (R): H 8.199 8.199 8.046 0.153 RESID 52 (E): N 117.957 117.957 118.408 -0.451 RESID 52 (E): HA 4.074 4.074 4.106 -0.032 RESID 52 (E): C 178.254 178.254 176.521 1.733 RESID 52 (E): CA 61.230 61.230 58.701 2.529 RESID 52 (E): CB 28.808 28.808 29.018 -0.210 RESID 52 (E): H 8.992 8.992 8.640 0.352 RESID 53 (R): N 116.423 116.423 116.972 -0.549 RESID 53 (R): HA 4.564 4.564 4.536 0.028 RESID 53 (R): C 177.327 177.327 175.400 1.927 RESID 53 (R): CA 55.480 55.480 56.067 -0.587 RESID 53 (R): CB 29.265 29.265 30.111 -0.846 RESID 53 (R): H 8.513 8.513 7.968 0.545 RESID 54 (D): N 118.043 118.043 120.055 -2.012 RESID 54 (D): HA 4.815 4.815 4.815 -0.000 RESID 54 (D): C 176.941 176.941 175.272 1.669 RESID 54 (D): CB 40.747 40.747 43.735 -2.988 RESID 54 (D): H 7.933 7.933 8.107 -0.174 RESID 55 (C): N 118.999 118.999 118.429 0.570 RESID 55 (C): HA 4.977 4.977 4.162 0.815 RESID 55 (C): C 175.757 175.757 175.376 0.381 RESID 55 (C): CA 55.989 55.989 61.003 -5.014 RESID 55 (C): CB 38.434 38.434 27.267 11.167 RESID 55 (C): H 8.222 8.222 7.580 0.642 RESID 56 (C): N 121.139 121.139 119.977 1.162 RESID 56 (C): HA 4.334 4.334 4.350 -0.016 RESID 56 (C): C 171.957 171.957 175.497 -3.540 RESID 56 (C): CA 54.491 54.491 59.669 -5.178 RESID 56 (C): CB 41.013 41.013 28.425 12.588 RESID 56 (C): H 8.999 8.999 8.096 0.903 RESID 57 (A): N 120.553 120.553 124.077 -3.524 RESID 57 (A): HA 4.073 4.073 4.191 -0.118 RESID 57 (A): C 178.248 178.248 178.395 -0.147 RESID 57 (A): CA 53.764 53.764 53.142 0.622 RESID 57 (A): CB 18.397 18.397 18.768 -0.371 RESID 57 (A): H 8.084 8.084 8.477 -0.393 RESID 58 (G): N 110.247 110.247 111.495 -1.248 RESID 58 (G): C 173.204 173.204 174.479 -1.275 RESID 58 (G): CA 44.758 44.758 45.153 -0.395 RESID 58 (G): H 8.713 8.713 8.647 0.066 RESID 59 (L): N 120.155 120.155 121.788 -1.633 RESID 59 (L): HA 4.966 4.966 4.604 0.362 RESID 59 (L): C 175.349 175.349 176.097 -0.748 RESID 59 (L): CA 52.445 52.445 54.652 -2.207 RESID 59 (L): CB 44.484 44.484 43.773 0.711 RESID 59 (L): H 7.901 7.901 7.359 0.542 RESID 60 (E): N 117.726 117.726 115.289 2.437 RESID 60 (E): HA 4.679 4.679 4.407 0.272 RESID 60 (E): C 174.016 174.016 174.555 -0.539 RESID 60 (E): CB 32.595 32.595 31.923 0.672 RESID 60 (E): H 9.145 9.145 8.031 1.114 RESID 61 (C): N 122.299 122.299 123.049 -0.750 RESID 61 (C): HA 4.846 4.846 4.396 0.450 RESID 61 (C): C 173.374 173.374 174.860 -1.486 RESID 61 (C): CB 39.474 39.474 25.327 14.147 RESID 61 (C): H 9.064 9.064 9.012 0.052 RESID 62 (W): N 135.668 135.668 130.774 4.894 RESID 62 (W): HA 4.898 4.898 4.593 0.305 RESID 62 (W): C 174.430 174.430 174.875 -0.445 RESID 62 (W): CA 56.466 56.466 55.166 1.300 RESID 62 (W): CB 30.985 30.985 31.023 -0.038 RESID 62 (W): H 9.434 9.434 8.472 0.962 RESID 63 (K): N 128.624 128.624 127.914 0.710 RESID 63 (K): HA 4.347 4.347 4.351 -0.004 RESID 63 (K): C 175.409 175.409 175.564 -0.155 RESID 63 (K): CA 55.621 55.621 55.123 0.498 RESID 63 (K): CB 32.518 32.518 32.347 0.171 RESID 63 (K): H 8.392 8.392 8.539 -0.147 RESID 64 (R): N 125.507 125.507 124.322 1.185 RESID 64 (R): HA 3.935 3.935 4.297 -0.362 RESID 64 (R): C 175.704 175.704 174.609 1.095 RESID 64 (R): CA 55.854 55.854 55.395 0.459 RESID 64 (R): CB 32.496 32.496 32.168 0.328 RESID 64 (R): H 7.877 7.877 8.081 -0.204 RESID 65 (S): N 115.709 115.709 118.191 -2.482 RESID 65 (S): HA 4.306 4.306 4.735 -0.429 RESID 65 (S): C 175.289 175.289 175.313 -0.024 RESID 65 (S): CA 58.778 58.778 57.762 1.016 RESID 65 (S): CB 63.667 63.667 64.716 -1.049 RESID 65 (S): H 8.198 8.198 8.254 -0.056 RESID 66 (G): N 110.671 110.671 113.143 -2.472 RESID 66 (G): C 174.634 174.634 175.051 -0.417 RESID 66 (G): CA 46.080 46.080 44.897 1.183 RESID 66 (G): H 8.675 8.675 8.553 0.122 RESID 67 (N): N 118.608 118.608 117.375 1.233 RESID 67 (N): HA 4.662 4.662 4.936 -0.274 RESID 67 (N): C 175.108 175.108 175.737 -0.629 RESID 67 (N): CA 52.755 52.755 54.182 -1.427 RESID 67 (N): CB 38.500 38.500 39.263 -0.763 RESID 67 (N): H 8.374 8.374 8.239 0.135 RESID 68 (K): N 119.218 119.218 118.379 0.839 RESID 68 (K): HA 4.330 4.330 4.406 -0.076 RESID 68 (K): C 176.405 176.405 175.033 1.372 RESID 68 (K): CA 56.407 56.407 55.348 1.059 RESID 68 (K): CB 33.907 33.907 34.410 -0.503 RESID 68 (K): H 7.816 7.816 7.802 0.014 RESID 69 (S): N 115.165 115.165 115.453 -0.288 RESID 69 (S): HA 4.615 4.615 4.394 0.221 RESID 69 (S): C 174.381 174.381 174.775 -0.394 RESID 69 (S): CA 57.773 57.773 58.883 -1.110 RESID 69 (S): CB 64.533 64.533 63.801 0.732 RESID 69 (S): H 8.176 8.176 8.386 -0.210 RESID 70 (S): N 121.583 121.583 116.455 5.128 RESID 70 (S): HA 5.011 5.011 4.384 0.627 RESID 70 (S): C 175.256 175.256 174.531 0.725 RESID 70 (S): CA 58.455 58.455 58.375 0.080 RESID 70 (S): CB 63.987 63.987 63.460 0.527 RESID 70 (S): H 9.539 9.539 8.351 1.188 RESID 71 (V): N 115.977 115.977 118.024 -2.047 RESID 71 (V): HA 5.338 5.338 4.814 0.524 RESID 71 (V): C 176.220 176.220 174.867 1.353 RESID 71 (V): CA 58.655 58.655 58.672 -0.017 RESID 71 (V): CB 37.422 37.422 34.640 2.782 RESID 71 (V): H 8.502 8.502 7.870 0.632 RESID 72 (C): N 120.794 120.794 118.342 2.452 RESID 72 (C): HA 5.025 5.025 5.567 -0.542 RESID 72 (C): C 174.142 174.142 174.518 -0.376 RESID 72 (C): CA 54.465 54.465 57.984 -3.519 RESID 72 (C): CB 38.458 38.458 29.295 9.163 RESID 72 (C): H 8.557 8.557 8.117 0.440 RESID 73 (A): N 130.318 130.318 125.518 4.800 RESID 73 (A): HA 4.460 4.460 4.758 -0.298 RESID 73 (A): CA 49.597 49.597 49.487 0.110 RESID 73 (A): CB 21.534 21.534 20.352 1.181 RESID 73 (A): H 9.629 9.629 8.793 0.836 RESID 74 (P): HA 4.500 4.500 4.498 0.002 RESID 74 (P): C 176.504 176.504 176.572 -0.068 RESID 74 (P): CA 63.219 63.219 61.936 1.283 RESID 74 (P): CB 31.903 31.903 32.225 -0.322 RESID 75 (I): N 122.019 122.019 113.718 8.301 RESID 75 (I): HA 3.944 3.944 4.198 -0.254 RESID 75 (I): C 175.793 175.793 176.151 -0.358 RESID 75 (I): CA 62.346 62.346 61.738 0.608 RESID 75 (I): CB 38.969 38.969 37.894 1.075 RESID 75 (I): H 7.769 7.769 7.936 -0.167 N HA C CA CB H RESID 3 (E): 1.581 0.133 0.059 -0.579 -0.102 -0.032 RESID 4 (C): 4.126 0.018 -1.071 ----- 11.790 -0.229 RESID 5 (I): 0.629 -0.118 -1.884 0.675 1.186 0.869 RESID 6 (R): -1.827 -0.252 -1.794 -0.499 1.239 -0.923 RESID 7 (K): -5.603 -0.645 -1.375 1.069 -0.160 -0.800 RESID 8 (W): -6.817 -0.046 -0.515 0.050 0.690 1.271 RESID 9 (L): 0.666 0.023 0.629 ----- -2.127 -0.228 RESID 10 (S): -1.787 -0.247 ----- ----- -0.067 -0.075 RESID 11 (C): -4.534 0.183 ----- ----- 16.589 -0.672 RESID 12 (V): ----- -0.496 ----- 0.343 ----- 0.178 RESID 15 (K): -6.262 0.235 -0.077 1.269 0.226 -0.573 RESID 16 (N): -2.546 0.556 1.956 -2.144 1.265 0.063 RESID 17 (D): 0.196 0.109 0.867 ----- 0.992 -0.092 RESID 18 (C): 1.111 0.696 1.597 ----- 11.290 1.039 RESID 19 (C): 7.610 0.045 -1.050 -3.472 11.345 1.105 RESID 20 (E): -4.682 -0.416 0.212 1.162 -0.059 -0.712 RESID 21 (G): 0.653 ----- -0.082 -0.713 ----- 0.183 RESID 22 (L): 1.983 -0.081 -0.847 -0.275 -1.202 0.424 RESID 23 (E): -1.034 0.152 -1.338 -1.065 -1.384 0.930 RESID 24 (C): -1.994 0.479 ----- ----- 13.966 0.142 RESID 25 (Y): 6.241 -0.038 -0.170 ----- 1.098 0.653 RESID 26 (K): 6.130 -0.387 -0.314 1.121 -1.625 0.676 RESID 27 (R): 4.733 -0.246 -1.841 1.399 0.082 -1.012 RESID 28 (R): -0.294 -0.394 -0.994 -0.091 -0.424 -0.174 RESID 29 (H): -1.943 -0.132 -1.521 -1.196 -2.408 0.399 RESID 30 (S): -1.742 0.056 -0.511 -1.628 -0.229 -0.214 RESID 31 (F): 1.868 0.083 ----- ----- 0.283 0.251 RESID 32 (E): ----- 0.117 ----- ----- 0.713 ----- RESID 33 (V): 1.250 0.570 0.641 -2.359 1.007 0.594 RESID 34 (C): -3.315 0.525 0.064 -5.030 13.841 -0.849 RESID 35 (V): 5.884 0.486 ----- 0.668 0.271 0.985 RESID 36 (P): ----- -0.138 -0.155 1.076 0.485 ----- RESID 37 (I): -1.247 -0.122 ----- 0.497 1.959 0.150 RESID 38 (P): ----- -0.182 0.261 0.543 -0.237 ----- RESID 39 (G): 0.449 ----- -0.345 0.246 ----- 0.364 RESID 40 (F): 0.666 -0.117 0.044 0.381 -0.198 0.216 RESID 41 (C): -0.094 -0.047 -0.094 -1.449 13.375 -0.232 RESID 42 (L): 0.451 -0.586 -2.447 0.732 -1.453 0.560 RESID 43 (V): -0.249 -0.579 -2.341 -0.236 -1.209 -0.911 RESID 44 (K): -1.113 -0.888 0.827 0.597 0.220 -1.110 RESID 45 (W): -0.796 -0.341 0.647 1.930 -2.737 1.740 RESID 46 (K): -0.167 -0.359 0.734 0.399 -1.241 0.567 RESID 47 (Q): 0.650 0.547 0.387 ----- -0.470 -0.151 RESID 48 (C): -4.688 -0.074 -1.528 ----- 14.578 -0.035 RESID 49 (D): -0.514 0.039 0.102 0.627 0.543 0.087 RESID 50 (G): -0.415 ----- -1.699 0.738 ----- 0.452 RESID 51 (R): 0.592 0.012 0.052 0.365 1.555 0.153 RESID 52 (E): -0.451 -0.032 1.733 2.529 -0.210 0.352 RESID 53 (R): -0.549 0.028 1.927 -0.587 -0.846 0.545 RESID 54 (D): -2.012 -0.000 1.669 ----- -2.988 -0.174 RESID 55 (C): 0.570 0.815 0.381 -5.014 11.167 0.642 RESID 56 (C): 1.162 -0.016 -3.540 -5.178 12.588 0.903 RESID 57 (A): -3.524 -0.118 -0.147 0.622 -0.371 -0.393 RESID 58 (G): -1.248 ----- -1.275 -0.395 ----- 0.066 RESID 59 (L): -1.633 0.362 -0.748 -2.207 0.711 0.542 RESID 60 (E): 2.437 0.272 -0.539 ----- 0.672 1.114 RESID 61 (C): -0.750 0.450 -1.486 ----- 14.147 0.052 RESID 62 (W): 4.894 0.305 -0.445 1.300 -0.038 0.962 RESID 63 (K): 0.710 -0.004 -0.155 0.498 0.171 -0.147 RESID 64 (R): 1.185 -0.362 1.095 0.459 0.328 -0.204 RESID 65 (S): -2.482 -0.429 -0.024 1.016 -1.049 -0.056 RESID 66 (G): -2.472 ----- -0.417 1.183 ----- 0.122 RESID 67 (N): 1.233 -0.274 -0.629 -1.427 -0.763 0.135 RESID 68 (K): 0.839 -0.076 1.372 1.059 -0.503 0.014 RESID 69 (S): -0.288 0.221 -0.394 -1.110 0.732 -0.210 RESID 70 (S): 5.128 0.627 0.725 0.080 0.527 1.188 RESID 71 (V): -2.047 0.524 1.353 -0.017 2.782 0.632 RESID 72 (C): 2.452 -0.542 -0.376 -3.519 9.163 0.440 RESID 73 (A): 4.800 -0.298 ----- 0.110 1.181 0.836 RESID 74 (P): ----- 0.002 -0.068 1.283 -0.322 ----- RESID 75 (I): 8.301 -0.254 -0.358 0.608 1.075 -0.167 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 66 Average Difference: -0.152 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 77 Average Difference: -0.023 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 63 Average Difference: 0.244 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 56 Average Difference: 0.242 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 5.621 ppm Count: 66 Average Difference: -2.291 +/- 5.172 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 67 Average Difference: -0.182 +/- 0.605 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 5.101 -0.391 RESID 2 (N): C 174.785 174.785 174.060 0.725 RESID 2 (N): CB 38.820 38.820 40.236 -1.416 RESID 3 (E): N 121.744 121.744 120.281 1.463 RESID 3 (E): HA 4.348 4.348 4.522 -0.174 RESID 3 (E): C 176.060 176.060 175.714 0.346 RESID 3 (E): CA 56.267 56.267 56.003 0.264 RESID 3 (E): CB 30.187 30.187 30.324 -0.137 RESID 3 (E): H 8.470 8.470 8.586 -0.116 RESID 4 (C): N 119.765 119.765 116.931 2.834 RESID 4 (C): HA 4.797 4.797 4.747 0.050 RESID 4 (C): C 173.263 173.263 174.272 -1.009 RESID 4 (C): CB 42.301 42.301 30.399 11.902 RESID 4 (C): H 8.317 8.317 8.455 -0.138 RESID 5 (I): N 122.940 122.940 122.526 0.414 RESID 5 (I): HA 3.888 3.888 4.108 -0.220 RESID 5 (I): C 173.890 173.890 176.034 -2.144 RESID 5 (I): CA 62.516 62.516 61.917 0.598 RESID 5 (I): CB 39.280 39.280 38.877 0.403 RESID 5 (I): H 8.912 8.912 8.151 0.761 RESID 6 (R): N 125.981 125.981 126.056 -0.075 RESID 6 (R): HA 3.862 3.862 4.329 -0.467 RESID 6 (R): C 174.259 174.259 175.818 -1.559 RESID 6 (R): CA 56.018 56.018 55.747 0.271 RESID 6 (R): CB 31.777 31.777 30.942 0.835 RESID 6 (R): H 7.528 7.528 8.291 -0.763 RESID 7 (K): N 116.267 116.267 121.951 -5.684 RESID 7 (K): HA 3.286 3.286 3.892 -0.606 RESID 7 (K): C 175.417 175.417 176.943 -1.526 RESID 7 (K): CA 58.323 58.323 57.556 0.767 RESID 7 (K): CB 32.671 32.671 32.643 0.028 RESID 7 (K): H 7.558 7.558 8.326 -0.768 RESID 8 (W): N 115.300 115.300 122.827 -7.527 RESID 8 (W): HA 4.260 4.260 4.329 -0.069 RESID 8 (W): C 175.069 175.069 175.539 -0.470 RESID 8 (W): CA 58.008 58.008 58.179 -0.171 RESID 8 (W): CB 27.687 27.687 26.885 0.802 RESID 8 (W): H 9.357 9.357 8.310 1.047 RESID 9 (L): N 120.240 120.240 120.757 -0.517 RESID 9 (L): HA 4.697 4.697 4.646 0.051 RESID 9 (L): C 176.636 176.636 175.863 0.773 RESID 9 (L): CB 42.248 42.248 44.284 -2.036 RESID 9 (L): H 7.701 7.701 7.916 -0.215 RESID 10 (S): N 110.077 110.077 110.255 -0.178 RESID 10 (S): HA 4.704 4.704 5.000 -0.296 RESID 10 (S): CB 64.064 64.064 63.541 0.523 RESID 10 (S): H 8.148 8.148 8.137 0.011 RESID 11 (C): N 121.141 121.141 121.442 -0.301 RESID 11 (C): HA 4.870 4.870 4.867 0.003 RESID 11 (C): CB 44.031 44.031 28.092 15.939 RESID 11 (C): H 8.580 8.580 9.039 -0.459 RESID 12 (V): HA 3.565 3.565 3.830 -0.265 RESID 12 (V): CA 65.197 65.197 64.525 0.672 RESID 12 (V): H 7.776 7.776 7.306 0.470 RESID 15 (K): N 117.195 117.195 124.470 -7.275 RESID 15 (K): HA 4.359 4.359 4.118 0.241 RESID 15 (K): C 177.505 177.505 176.719 0.786 RESID 15 (K): CA 59.442 59.442 58.562 0.880 RESID 15 (K): CB 32.571 32.571 32.652 -0.081 RESID 15 (K): H 7.936 7.936 8.592 -0.656 RESID 16 (N): N 115.005 115.005 116.828 -1.823 RESID 16 (N): HA 5.075 5.075 4.535 0.540 RESID 16 (N): C 176.707 176.707 175.053 1.654 RESID 16 (N): CA 53.010 53.010 54.352 -1.342 RESID 16 (N): CB 39.169 39.169 37.914 1.255 RESID 16 (N): H 8.644 8.644 8.516 0.128 RESID 17 (D): N 118.040 118.040 120.065 -2.025 RESID 17 (D): HA 4.863 4.863 4.871 -0.008 RESID 17 (D): C 176.756 176.756 176.286 0.470 RESID 17 (D): CB 41.010 41.010 40.167 0.843 RESID 17 (D): H 7.592 7.592 8.063 -0.471 RESID 18 (C): N 119.499 119.499 117.632 1.867 RESID 18 (C): HA 4.900 4.900 4.239 0.661 RESID 18 (C): C 176.186 176.186 174.717 1.469 RESID 18 (C): CB 38.887 38.887 27.562 11.325 RESID 18 (C): H 8.729 8.729 7.989 0.740 RESID 19 (C): N 120.655 120.655 112.531 8.124 RESID 19 (C): HA 4.415 4.415 4.391 0.024 RESID 19 (C): C 171.719 171.719 172.771 -1.052 RESID 19 (C): CA 54.569 54.569 58.161 -3.592 RESID 19 (C): CB 40.917 40.917 29.484 11.433 RESID 19 (C): H 9.086 9.086 8.291 0.795 RESID 20 (E): N 118.445 118.445 123.036 -4.591 RESID 20 (E): HA 3.931 3.931 4.300 -0.369 RESID 20 (E): C 176.509 176.509 176.693 -0.184 RESID 20 (E): CA 57.820 57.820 57.065 0.756 RESID 20 (E): CB 29.903 29.903 29.759 0.144 RESID 20 (E): H 8.155 8.155 8.908 -0.753 RESID 21 (G): N 113.662 113.662 113.285 0.377 RESID 21 (G): C 172.614 172.614 172.694 -0.080 RESID 21 (G): CA 43.531 43.531 44.416 -0.885 RESID 21 (G): H 8.719 8.719 8.567 0.152 RESID 22 (L): N 120.372 120.372 119.289 1.083 RESID 22 (L): HA 5.081 5.081 5.023 0.058 RESID 22 (L): C 174.927 174.927 175.358 -0.431 RESID 22 (L): CA 52.450 52.450 52.978 -0.528 RESID 22 (L): CB 44.511 44.511 45.373 -0.862 RESID 22 (L): H 7.641 7.641 7.005 0.636 RESID 23 (E): N 117.193 117.193 118.578 -1.385 RESID 23 (E): HA 4.708 4.708 4.784 -0.076 RESID 23 (E): C 173.821 173.821 174.802 -0.981 RESID 23 (E): CA 53.332 53.332 53.995 -0.663 RESID 23 (E): CB 32.486 32.486 33.536 -1.050 RESID 23 (E): H 9.299 9.299 8.954 0.345 RESID 24 (C): N 123.260 123.260 124.031 -0.771 RESID 24 (C): HA 4.801 4.801 4.442 0.359 RESID 24 (C): CB 40.295 40.295 26.346 13.950 RESID 24 (C): H 8.953 8.953 8.852 0.101 RESID 25 (Y): N 134.523 134.523 128.588 5.935 RESID 25 (Y): HA 4.813 4.813 4.571 0.242 RESID 25 (Y): C 173.768 173.768 174.501 -0.733 RESID 25 (Y): CB 43.346 43.346 41.044 2.301 RESID 25 (Y): H 9.338 9.338 8.271 1.067 RESID 26 (K): N 127.496 127.496 124.875 2.621 RESID 26 (K): HA 4.096 4.096 4.352 -0.256 RESID 26 (K): C 174.360 174.360 176.042 -1.682 RESID 26 (K): CA 55.938 55.938 56.123 -0.185 RESID 26 (K): CB 32.667 32.667 32.686 -0.019 RESID 26 (K): H 8.176 8.176 7.798 0.378 RESID 27 (R): N 125.899 125.899 124.291 1.608 RESID 27 (R): HA 4.225 4.225 4.800 -0.575 RESID 27 (R): C 174.385 174.385 176.428 -2.043 RESID 27 (R): CA 55.989 55.989 55.618 0.370 RESID 27 (R): CB 32.009 32.009 31.980 0.029 RESID 27 (R): H 7.493 7.493 8.661 -1.168 RESID 28 (R): N 121.214 121.214 120.543 0.671 RESID 28 (R): HA 3.912 3.912 4.378 -0.466 RESID 28 (R): C 176.613 176.613 176.903 -0.290 RESID 28 (R): CA 57.614 57.614 57.753 -0.139 RESID 28 (R): CB 29.675 29.675 30.330 -0.655 RESID 28 (R): H 8.519 8.519 8.851 -0.332 RESID 29 (H): N 116.413 116.413 117.943 -1.530 RESID 29 (H): HA 4.480 4.480 4.829 -0.349 RESID 29 (H): C 174.166 174.166 174.127 0.039 RESID 29 (H): CA 56.020 56.020 55.557 0.463 RESID 29 (H): CB 28.134 28.134 30.796 -2.662 RESID 29 (H): H 8.771 8.771 8.296 0.474 RESID 30 (S): N 113.403 113.403 115.988 -2.585 RESID 30 (S): HA 4.469 4.469 4.671 -0.202 RESID 30 (S): C 173.332 173.332 173.855 -0.523 RESID 30 (S): CA 57.257 57.257 57.336 -0.078 RESID 30 (S): CB 63.559 63.559 64.740 -1.181 RESID 30 (S): H 7.826 7.826 7.758 0.068 RESID 31 (F): N 118.662 118.662 121.459 -2.797 RESID 31 (F): HA 4.793 4.793 4.385 0.408 RESID 31 (F): CB 40.312 40.312 40.214 0.098 RESID 31 (F): H 7.801 7.801 8.538 -0.737 RESID 32 (E): HA 4.610 4.610 4.773 -0.163 RESID 32 (E): CB 30.289 30.289 31.197 -0.908 RESID 33 (V): N 121.027 121.027 116.015 5.012 RESID 33 (V): HA 5.101 5.101 4.785 0.316 RESID 33 (V): C 175.754 175.754 174.890 0.864 RESID 33 (V): CA 58.545 58.545 59.126 -0.581 RESID 33 (V): CB 37.464 37.464 35.389 2.075 RESID 33 (V): H 8.581 8.581 8.283 0.298 RESID 34 (C): N 119.365 119.365 121.324 -1.959 RESID 34 (C): HA 5.064 5.064 4.313 0.751 RESID 34 (C): C 174.853 174.853 174.693 0.160 RESID 34 (C): CA 54.695 54.695 60.300 -5.605 RESID 34 (C): CB 39.974 39.974 24.721 15.253 RESID 34 (C): H 7.968 7.968 8.831 -0.863 RESID 35 (V): N 122.141 122.141 118.723 3.418 RESID 35 (V): HA 4.468 4.468 4.345 0.123 RESID 35 (V): CA 58.030 58.030 57.941 0.089 RESID 35 (V): CB 33.216 33.216 33.334 -0.118 RESID 35 (V): H 9.611 9.611 8.551 1.060 RESID 36 (P): HA 4.398 4.398 4.670 -0.272 RESID 36 (P): C 176.509 176.509 176.528 -0.019 RESID 36 (P): CA 63.320 63.320 62.169 1.151 RESID 36 (P): CB 32.112 32.112 32.164 -0.052 RESID 37 (I): N 125.294 125.294 124.505 0.789 RESID 37 (I): HA 4.131 4.131 4.691 -0.560 RESID 37 (I): CA 59.790 59.790 58.598 1.192 RESID 37 (I): CB 39.566 39.566 38.897 0.669 RESID 37 (I): H 7.927 7.927 7.964 -0.037 RESID 38 (P): HA 4.337 4.337 4.559 -0.222 RESID 38 (P): C 177.800 177.800 177.553 0.247 RESID 38 (P): CA 64.094 64.094 63.599 0.495 RESID 38 (P): CB 31.731 31.731 32.019 -0.288 RESID 39 (G): N 112.745 112.745 112.349 0.396 RESID 39 (G): C 174.463 174.463 174.831 -0.368 RESID 39 (G): CA 45.463 45.463 45.232 0.231 RESID 39 (G): H 8.843 8.843 8.498 0.345 RESID 40 (F): N 120.803 120.803 120.170 0.633 RESID 40 (F): HA 4.321 4.321 4.466 -0.145 RESID 40 (F): C 174.706 174.706 174.693 0.013 RESID 40 (F): CA 59.668 59.668 59.201 0.467 RESID 40 (F): CB 39.815 39.815 40.006 -0.191 RESID 40 (F): H 7.762 7.762 7.561 0.201 RESID 41 (C): N 120.807 120.807 121.191 -0.384 RESID 41 (C): HA 4.574 4.574 4.616 -0.042 RESID 41 (C): C 171.732 171.732 171.871 -0.139 RESID 41 (C): CA 53.666 53.666 55.171 -1.505 RESID 41 (C): CB 44.109 44.109 30.733 13.376 RESID 41 (C): H 7.040 7.040 7.351 -0.311 RESID 42 (L): N 119.987 119.987 119.192 0.795 RESID 42 (L): HA 4.272 4.272 4.885 -0.613 RESID 42 (L): C 173.872 173.872 176.136 -2.264 RESID 42 (L): CA 54.003 54.003 53.508 0.495 RESID 42 (L): CB 43.826 43.826 45.053 -1.228 RESID 42 (L): H 8.728 8.728 8.149 0.579 RESID 43 (V): N 115.632 115.632 115.089 0.543 RESID 43 (V): HA 3.808 3.808 4.409 -0.601 RESID 43 (V): C 173.751 173.751 175.750 -1.999 RESID 43 (V): CA 60.258 60.258 60.599 -0.341 RESID 43 (V): CB 32.857 32.857 34.117 -1.260 RESID 43 (V): H 7.192 7.192 8.057 -0.865 RESID 44 (K): N 117.023 117.023 117.626 -0.603 RESID 44 (K): HA 3.230 3.230 4.166 -0.936 RESID 44 (K): C 176.385 176.385 175.405 0.980 RESID 44 (K): CA 58.773 58.773 58.204 0.569 RESID 44 (K): CB 32.031 32.031 31.751 0.280 RESID 44 (K): H 7.531 7.531 8.565 -1.034 RESID 45 (W): N 117.377 117.377 118.454 -1.077 RESID 45 (W): HA 4.447 4.447 4.793 -0.346 RESID 45 (W): C 175.675 175.675 174.990 0.685 RESID 45 (W): CA 58.021 58.021 56.148 1.873 RESID 45 (W): CB 27.995 27.995 30.708 -2.713 RESID 45 (W): H 9.364 9.364 7.643 1.721 RESID 46 (K): N 119.913 119.913 119.991 -0.078 RESID 46 (K): HA 4.390 4.390 4.757 -0.367 RESID 46 (K): C 176.776 176.776 175.954 0.822 RESID 46 (K): CA 55.161 55.161 54.729 0.432 RESID 46 (K): CB 33.666 33.666 35.083 -1.417 RESID 46 (K): H 7.985 7.985 7.456 0.529 RESID 47 (Q): N 121.031 121.031 120.464 0.567 RESID 47 (Q): HA 4.879 4.879 4.330 0.548 RESID 47 (Q): C 177.118 177.118 176.791 0.327 RESID 47 (Q): CB 28.555 28.555 28.939 -0.384 RESID 47 (Q): H 8.623 8.623 8.765 -0.142 RESID 48 (C): N 115.456 115.456 120.403 -4.947 RESID 48 (C): HA 4.756 4.756 4.670 0.086 RESID 48 (C): C 173.978 173.978 175.443 -1.465 RESID 48 (C): CB 43.989 43.989 28.894 15.095 RESID 48 (C): H 8.365 8.365 8.449 -0.084 RESID 49 (D): N 123.208 123.208 124.439 -1.231 RESID 49 (D): HA 4.448 4.448 4.433 0.015 RESID 49 (D): C 177.773 177.773 177.490 0.283 RESID 49 (D): CA 56.988 56.988 56.190 0.798 RESID 49 (D): CB 41.080 41.080 40.841 0.239 RESID 49 (D): H 7.839 7.839 7.546 0.293 RESID 50 (G): N 115.583 115.583 115.448 0.135 RESID 50 (G): C 173.522 173.522 175.212 -1.690 RESID 50 (G): CA 46.284 46.284 45.750 0.534 RESID 50 (G): H 9.371 9.371 8.911 0.460 RESID 51 (R): N 122.794 122.794 122.382 0.412 RESID 51 (R): HA 4.658 4.658 4.639 0.019 RESID 51 (R): C 176.977 176.977 176.831 0.146 RESID 51 (R): CA 54.752 54.752 54.381 0.371 RESID 51 (R): CB 31.083 31.083 29.456 1.627 RESID 51 (R): H 8.199 8.199 8.046 0.153 RESID 52 (E): N 117.957 117.957 118.242 -0.285 RESID 52 (E): HA 4.074 4.074 4.129 -0.055 RESID 52 (E): C 178.254 178.254 176.400 1.854 RESID 52 (E): CA 61.230 61.230 58.489 2.741 RESID 52 (E): CB 28.808 28.808 29.056 -0.248 RESID 52 (E): H 8.992 8.992 8.622 0.370 RESID 53 (R): N 116.423 116.423 116.865 -0.442 RESID 53 (R): HA 4.564 4.564 4.559 0.005 RESID 53 (R): C 177.327 177.327 175.268 2.059 RESID 53 (R): CA 55.480 55.480 55.957 -0.477 RESID 53 (R): CB 29.265 29.265 30.168 -0.903 RESID 53 (R): H 8.513 8.513 7.907 0.606 RESID 54 (D): N 118.043 118.043 120.259 -2.216 RESID 54 (D): HA 4.815 4.815 4.812 0.003 RESID 54 (D): C 176.941 176.941 175.182 1.759 RESID 54 (D): CB 40.747 40.747 43.317 -2.570 RESID 54 (D): H 7.933 7.933 7.889 0.044 RESID 55 (C): N 118.999 118.999 118.314 0.685 RESID 55 (C): HA 4.977 4.977 4.169 0.808 RESID 55 (C): C 175.757 175.757 175.410 0.347 RESID 55 (C): CA 55.989 55.989 60.980 -4.991 RESID 55 (C): CB 38.434 38.434 27.259 11.175 RESID 55 (C): H 8.222 8.222 7.606 0.616 RESID 56 (C): N 121.139 121.139 120.166 0.973 RESID 56 (C): HA 4.334 4.334 4.311 0.023 RESID 56 (C): C 171.957 171.957 175.572 -3.615 RESID 56 (C): CA 54.491 54.491 59.836 -5.345 RESID 56 (C): CB 41.013 41.013 28.364 12.649 RESID 56 (C): H 8.999 8.999 8.108 0.891 RESID 57 (A): N 120.553 120.553 124.690 -4.137 RESID 57 (A): HA 4.073 4.073 4.115 -0.042 RESID 57 (A): C 178.248 178.248 178.246 0.002 RESID 57 (A): CA 53.764 53.764 53.221 0.543 RESID 57 (A): CB 18.397 18.397 18.316 0.081 RESID 57 (A): H 8.084 8.084 8.549 -0.465 RESID 58 (G): N 110.247 110.247 111.673 -1.426 RESID 58 (G): C 173.204 173.204 173.842 -0.638 RESID 58 (G): CA 44.758 44.758 44.737 0.021 RESID 58 (G): H 8.713 8.713 8.577 0.136 RESID 59 (L): N 120.155 120.155 121.453 -1.298 RESID 59 (L): HA 4.966 4.966 4.581 0.385 RESID 59 (L): C 175.349 175.349 175.992 -0.643 RESID 59 (L): CA 52.445 52.445 54.638 -2.193 RESID 59 (L): CB 44.484 44.484 43.528 0.956 RESID 59 (L): H 7.901 7.901 7.371 0.530 RESID 60 (E): N 117.726 117.726 114.526 3.200 RESID 60 (E): HA 4.679 4.679 4.501 0.178 RESID 60 (E): C 174.016 174.016 174.581 -0.565 RESID 60 (E): CB 32.595 32.595 32.228 0.367 RESID 60 (E): H 9.145 9.145 8.152 0.993 RESID 61 (C): N 122.299 122.299 122.272 0.027 RESID 61 (C): HA 4.846 4.846 4.467 0.379 RESID 61 (C): C 173.374 173.374 174.855 -1.481 RESID 61 (C): CB 39.474 39.474 25.457 14.017 RESID 61 (C): H 9.064 9.064 8.955 0.109 RESID 62 (W): N 135.668 135.668 130.990 4.678 RESID 62 (W): HA 4.898 4.898 4.610 0.288 RESID 62 (W): C 174.430 174.430 174.805 -0.375 RESID 62 (W): CA 56.466 56.466 55.081 1.385 RESID 62 (W): CB 30.985 30.985 31.041 -0.056 RESID 62 (W): H 9.434 9.434 8.592 0.842 RESID 63 (K): N 128.624 128.624 128.045 0.579 RESID 63 (K): HA 4.347 4.347 4.355 -0.008 RESID 63 (K): C 175.409 175.409 175.545 -0.136 RESID 63 (K): CA 55.621 55.621 55.142 0.479 RESID 63 (K): CB 32.518 32.518 32.405 0.113 RESID 63 (K): H 8.392 8.392 8.586 -0.194 RESID 64 (R): N 125.507 125.507 124.544 0.963 RESID 64 (R): HA 3.935 3.935 4.298 -0.363 RESID 64 (R): C 175.704 175.704 174.698 1.006 RESID 64 (R): CA 55.854 55.854 55.487 0.367 RESID 64 (R): CB 32.496 32.496 31.930 0.566 RESID 64 (R): H 7.877 7.877 8.019 -0.142 RESID 65 (S): N 115.709 115.709 117.639 -1.930 RESID 65 (S): HA 4.306 4.306 4.737 -0.431 RESID 65 (S): C 175.289 175.289 175.010 0.279 RESID 65 (S): CA 58.778 58.778 57.598 1.180 RESID 65 (S): CB 63.667 63.667 64.486 -0.819 RESID 65 (S): H 8.198 8.198 8.325 -0.127 RESID 66 (G): N 110.671 110.671 114.230 -3.559 RESID 66 (G): C 174.634 174.634 174.929 -0.295 RESID 66 (G): CA 46.080 46.080 45.032 1.048 RESID 66 (G): H 8.675 8.675 8.563 0.112 RESID 67 (N): N 118.608 118.608 117.969 0.639 RESID 67 (N): HA 4.662 4.662 4.843 -0.181 RESID 67 (N): C 175.108 175.108 175.700 -0.592 RESID 67 (N): CA 52.755 52.755 53.871 -1.116 RESID 67 (N): CB 38.500 38.500 39.839 -1.339 RESID 67 (N): H 8.374 8.374 8.363 0.011 RESID 68 (K): N 119.218 119.218 119.051 0.167 RESID 68 (K): HA 4.330 4.330 4.462 -0.132 RESID 68 (K): C 176.405 176.405 175.303 1.102 RESID 68 (K): CA 56.407 56.407 55.390 1.017 RESID 68 (K): CB 33.907 33.907 34.546 -0.639 RESID 68 (K): H 7.816 7.816 7.742 0.074 RESID 69 (S): N 115.165 115.165 115.466 -0.301 RESID 69 (S): HA 4.615 4.615 4.381 0.234 RESID 69 (S): C 174.381 174.381 174.797 -0.416 RESID 69 (S): CA 57.773 57.773 58.907 -1.134 RESID 69 (S): CB 64.533 64.533 63.905 0.628 RESID 69 (S): H 8.176 8.176 8.387 -0.211 RESID 70 (S): N 121.583 121.583 116.899 4.684 RESID 70 (S): HA 5.011 5.011 4.361 0.650 RESID 70 (S): C 175.256 175.256 174.301 0.955 RESID 70 (S): CA 58.455 58.455 59.347 -0.892 RESID 70 (S): CB 63.987 63.987 63.508 0.479 RESID 70 (S): H 9.539 9.539 8.421 1.118 RESID 71 (V): N 115.977 115.977 119.103 -3.126 RESID 71 (V): HA 5.338 5.338 4.877 0.461 RESID 71 (V): C 176.220 176.220 175.025 1.195 RESID 71 (V): CA 58.655 58.655 59.518 -0.863 RESID 71 (V): CB 37.422 37.422 35.071 2.351 RESID 71 (V): H 8.502 8.502 7.828 0.674 RESID 72 (C): N 120.794 120.794 118.864 1.930 RESID 72 (C): HA 5.025 5.025 5.552 -0.527 RESID 72 (C): C 174.142 174.142 174.641 -0.499 RESID 72 (C): CA 54.465 54.465 57.965 -3.500 RESID 72 (C): CB 38.458 38.458 28.925 9.533 RESID 72 (C): H 8.557 8.557 8.072 0.485 RESID 73 (A): N 130.318 130.318 125.695 4.623 RESID 73 (A): HA 4.460 4.460 4.780 -0.320 RESID 73 (A): CA 49.597 49.597 49.513 0.084 RESID 73 (A): CB 21.534 21.534 20.279 1.255 RESID 73 (A): H 9.629 9.629 8.763 0.866 RESID 74 (P): HA 4.500 4.500 4.532 -0.032 RESID 74 (P): C 176.504 176.504 177.054 -0.550 RESID 74 (P): CA 63.219 63.219 62.270 0.949 RESID 74 (P): CB 31.903 31.903 32.471 -0.569 RESID 75 (I): N 122.019 122.019 114.034 7.985 RESID 75 (I): HA 3.944 3.944 4.258 -0.314 RESID 75 (I): C 175.793 175.793 175.990 -0.197 RESID 75 (I): CA 62.346 62.346 62.182 0.164 RESID 75 (I): CB 38.969 38.969 37.927 1.042 RESID 75 (I): H 7.769 7.769 7.750 0.019 N HA C CA CB H RESID 3 (E): 1.463 -0.174 0.346 0.264 -0.137 -0.116 RESID 4 (C): 2.834 0.050 -1.009 ----- 11.902 -0.138 RESID 5 (I): 0.414 -0.220 -2.144 0.598 0.403 0.761 RESID 6 (R): -0.075 -0.467 -1.559 0.271 0.835 -0.763 RESID 7 (K): -5.684 -0.606 -1.526 0.767 0.028 -0.768 RESID 8 (W): -7.527 -0.069 -0.470 -0.171 0.802 1.047 RESID 9 (L): -0.517 0.051 0.773 ----- -2.036 -0.215 RESID 10 (S): -0.178 -0.296 ----- ----- 0.523 0.011 RESID 11 (C): -0.301 0.003 ----- ----- 15.939 -0.459 RESID 12 (V): ----- -0.265 ----- 0.672 ----- 0.470 RESID 15 (K): -7.275 0.241 0.786 0.880 -0.081 -0.656 RESID 16 (N): -1.823 0.540 1.654 -1.342 1.255 0.128 RESID 17 (D): -2.025 -0.008 0.470 ----- 0.843 -0.471 RESID 18 (C): 1.867 0.661 1.469 ----- 11.325 0.740 RESID 19 (C): 8.124 0.024 -1.052 -3.592 11.433 0.795 RESID 20 (E): -4.591 -0.369 -0.184 0.756 0.144 -0.753 RESID 21 (G): 0.377 ----- -0.080 -0.885 ----- 0.152 RESID 22 (L): 1.083 0.058 -0.431 -0.528 -0.862 0.636 RESID 23 (E): -1.385 -0.076 -0.981 -0.663 -1.050 0.345 RESID 24 (C): -0.771 0.359 ----- ----- 13.950 0.101 RESID 25 (Y): 5.935 0.242 -0.733 ----- 2.301 1.067 RESID 26 (K): 2.621 -0.256 -1.682 -0.185 -0.019 0.378 RESID 27 (R): 1.608 -0.575 -2.043 0.370 0.029 -1.168 RESID 28 (R): 0.671 -0.466 -0.290 -0.139 -0.655 -0.332 RESID 29 (H): -1.530 -0.349 0.039 0.463 -2.662 0.474 RESID 30 (S): -2.585 -0.202 -0.523 -0.078 -1.181 0.068 RESID 31 (F): -2.797 0.408 ----- ----- 0.098 -0.737 RESID 32 (E): ----- -0.163 ----- ----- -0.908 ----- RESID 33 (V): 5.012 0.316 0.864 -0.581 2.075 0.298 RESID 34 (C): -1.959 0.751 0.160 -5.605 15.253 -0.863 RESID 35 (V): 3.418 0.123 ----- 0.089 -0.118 1.060 RESID 36 (P): ----- -0.272 -0.019 1.151 -0.052 ----- RESID 37 (I): 0.789 -0.560 ----- 1.192 0.669 -0.037 RESID 38 (P): ----- -0.222 0.247 0.495 -0.288 ----- RESID 39 (G): 0.396 ----- -0.368 0.231 ----- 0.345 RESID 40 (F): 0.633 -0.145 0.013 0.467 -0.191 0.201 RESID 41 (C): -0.384 -0.042 -0.139 -1.505 13.376 -0.311 RESID 42 (L): 0.795 -0.613 -2.264 0.495 -1.228 0.579 RESID 43 (V): 0.543 -0.601 -1.999 -0.341 -1.260 -0.865 RESID 44 (K): -0.603 -0.936 0.980 0.569 0.280 -1.034 RESID 45 (W): -1.077 -0.346 0.685 1.873 -2.713 1.721 RESID 46 (K): -0.078 -0.367 0.822 0.432 -1.417 0.529 RESID 47 (Q): 0.567 0.548 0.327 ----- -0.384 -0.142 RESID 48 (C): -4.947 0.086 -1.465 ----- 15.095 -0.084 RESID 49 (D): -1.231 0.015 0.283 0.798 0.239 0.293 RESID 50 (G): 0.135 ----- -1.690 0.534 ----- 0.460 RESID 51 (R): 0.412 0.019 0.146 0.371 1.627 0.153 RESID 52 (E): -0.285 -0.055 1.854 2.741 -0.248 0.370 RESID 53 (R): -0.442 0.005 2.059 -0.477 -0.903 0.606 RESID 54 (D): -2.216 0.003 1.759 ----- -2.570 0.044 RESID 55 (C): 0.685 0.808 0.347 -4.991 11.175 0.616 RESID 56 (C): 0.973 0.023 -3.615 -5.345 12.649 0.891 RESID 57 (A): -4.137 -0.042 0.002 0.543 0.081 -0.465 RESID 58 (G): -1.426 ----- -0.638 0.021 ----- 0.136 RESID 59 (L): -1.298 0.385 -0.643 -2.193 0.956 0.530 RESID 60 (E): 3.200 0.178 -0.565 ----- 0.367 0.993 RESID 61 (C): 0.027 0.379 -1.481 ----- 14.017 0.109 RESID 62 (W): 4.678 0.288 -0.375 1.385 -0.056 0.842 RESID 63 (K): 0.579 -0.008 -0.136 0.479 0.113 -0.194 RESID 64 (R): 0.963 -0.363 1.006 0.367 0.566 -0.142 RESID 65 (S): -1.930 -0.431 0.279 1.180 -0.819 -0.127 RESID 66 (G): -3.559 ----- -0.295 1.048 ----- 0.112 RESID 67 (N): 0.639 -0.181 -0.592 -1.116 -1.339 0.011 RESID 68 (K): 0.167 -0.132 1.102 1.017 -0.639 0.074 RESID 69 (S): -0.301 0.234 -0.416 -1.134 0.628 -0.211 RESID 70 (S): 4.684 0.650 0.955 -0.892 0.479 1.118 RESID 71 (V): -3.126 0.461 1.195 -0.863 2.351 0.674 RESID 72 (C): 1.930 -0.527 -0.499 -3.500 9.533 0.485 RESID 73 (A): 4.623 -0.320 ----- 0.084 1.255 0.866 RESID 74 (P): ----- -0.032 -0.550 0.949 -0.569 ----- RESID 75 (I): 7.985 -0.314 -0.197 0.164 1.042 0.019 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 66 Average Difference: -0.042 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 77 Average Difference: 0.005 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 63 Average Difference: 0.179 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.646 ppm Count: 56 Average Difference: 0.222 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 5.680 ppm Count: 66 Average Difference: -2.270 +/- 5.246 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 67 Average Difference: -0.153 +/- 0.590 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 5.101 -0.390 RESID 2 (N): C 174.785 174.785 174.560 0.225 RESID 2 (N): CB 38.820 38.820 39.340 -0.520 RESID 3 (E): N 121.744 121.744 120.719 1.025 RESID 3 (E): HA 4.348 4.348 4.360 -0.012 RESID 3 (E): C 176.060 176.060 175.823 0.237 RESID 3 (E): CA 56.267 56.267 56.442 -0.175 RESID 3 (E): CB 30.187 30.187 30.683 -0.496 RESID 3 (E): H 8.470 8.470 8.542 -0.072 RESID 4 (C): N 119.765 119.765 116.543 3.222 RESID 4 (C): HA 4.797 4.797 4.834 -0.037 RESID 4 (C): C 173.263 173.263 174.557 -1.294 RESID 4 (C): CB 42.301 42.301 30.304 11.997 RESID 4 (C): H 8.317 8.317 8.253 0.064 RESID 5 (I): N 122.940 122.940 122.533 0.407 RESID 5 (I): HA 3.888 3.888 4.098 -0.210 RESID 5 (I): C 173.890 173.890 175.767 -1.877 RESID 5 (I): CA 62.516 62.516 61.960 0.556 RESID 5 (I): CB 39.280 39.280 38.895 0.385 RESID 5 (I): H 8.912 8.912 8.379 0.533 RESID 6 (R): N 125.981 125.981 125.680 0.301 RESID 6 (R): HA 3.862 3.862 4.270 -0.408 RESID 6 (R): C 174.259 174.259 175.927 -1.668 RESID 6 (R): CA 56.018 56.018 56.023 -0.005 RESID 6 (R): CB 31.777 31.777 30.639 1.138 RESID 6 (R): H 7.528 7.528 8.276 -0.748 RESID 7 (K): N 116.267 116.267 123.653 -7.386 RESID 7 (K): HA 3.286 3.286 4.032 -0.746 RESID 7 (K): C 175.417 175.417 176.631 -1.214 RESID 7 (K): CA 58.323 58.323 57.262 1.061 RESID 7 (K): CB 32.671 32.671 32.823 -0.152 RESID 7 (K): H 7.558 7.558 8.354 -0.796 RESID 8 (W): N 115.300 115.300 122.183 -6.883 RESID 8 (W): HA 4.260 4.260 4.381 -0.121 RESID 8 (W): C 175.069 175.069 175.094 -0.025 RESID 8 (W): CA 58.008 58.008 58.642 -0.634 RESID 8 (W): CB 27.687 27.687 26.543 1.144 RESID 8 (W): H 9.357 9.357 8.481 0.876 RESID 9 (L): N 120.240 120.240 118.603 1.637 RESID 9 (L): HA 4.697 4.697 4.832 -0.135 RESID 9 (L): C 176.636 176.636 175.942 0.694 RESID 9 (L): CB 42.248 42.248 44.749 -2.501 RESID 9 (L): H 7.701 7.701 7.893 -0.192 RESID 10 (S): N 110.077 110.077 111.945 -1.868 RESID 10 (S): HA 4.704 4.704 4.983 -0.279 RESID 10 (S): CB 64.064 64.064 63.525 0.539 RESID 10 (S): H 8.148 8.148 8.155 -0.007 RESID 11 (C): N 121.141 121.141 121.977 -0.836 RESID 11 (C): HA 4.870 4.870 4.912 -0.042 RESID 11 (C): CB 44.031 44.031 28.365 15.666 RESID 11 (C): H 8.580 8.580 9.158 -0.578 RESID 12 (V): HA 3.565 3.565 3.726 -0.161 RESID 12 (V): CA 65.197 65.197 65.047 0.150 RESID 12 (V): H 7.776 7.776 7.389 0.387 RESID 15 (K): N 117.195 117.195 123.260 -6.065 RESID 15 (K): HA 4.359 4.359 4.047 0.312 RESID 15 (K): C 177.505 177.505 177.236 0.269 RESID 15 (K): CA 59.442 59.442 58.839 0.603 RESID 15 (K): CB 32.571 32.571 31.776 0.795 RESID 15 (K): H 7.936 7.936 8.277 -0.341 RESID 16 (N): N 115.005 115.005 116.502 -1.497 RESID 16 (N): HA 5.075 5.075 4.668 0.407 RESID 16 (N): C 176.707 176.707 175.295 1.412 RESID 16 (N): CA 53.010 53.010 55.014 -2.004 RESID 16 (N): CB 39.169 39.169 38.313 0.856 RESID 16 (N): H 8.644 8.644 8.479 0.165 RESID 17 (D): N 118.040 118.040 119.521 -1.481 RESID 17 (D): HA 4.863 4.863 4.948 -0.085 RESID 17 (D): C 176.756 176.756 175.808 0.948 RESID 17 (D): CB 41.010 41.010 40.528 0.482 RESID 17 (D): H 7.592 7.592 8.077 -0.485 RESID 18 (C): N 119.499 119.499 117.529 1.970 RESID 18 (C): HA 4.900 4.900 4.229 0.671 RESID 18 (C): C 176.186 176.186 174.441 1.745 RESID 18 (C): CB 38.887 38.887 27.558 11.329 RESID 18 (C): H 8.729 8.729 7.612 1.117 RESID 19 (C): N 120.655 120.655 112.877 7.778 RESID 19 (C): HA 4.415 4.415 4.410 0.005 RESID 19 (C): C 171.719 171.719 172.774 -1.055 RESID 19 (C): CA 54.569 54.569 58.040 -3.471 RESID 19 (C): CB 40.917 40.917 29.441 11.476 RESID 19 (C): H 9.086 9.086 8.123 0.963 RESID 20 (E): N 118.445 118.445 122.640 -4.195 RESID 20 (E): HA 3.931 3.931 4.281 -0.350 RESID 20 (E): C 176.509 176.509 176.710 -0.201 RESID 20 (E): CA 57.820 57.820 57.127 0.693 RESID 20 (E): CB 29.903 29.903 29.406 0.497 RESID 20 (E): H 8.155 8.155 8.721 -0.566 RESID 21 (G): N 113.662 113.662 112.792 0.870 RESID 21 (G): C 172.614 172.614 172.565 0.049 RESID 21 (G): CA 43.531 43.531 43.973 -0.442 RESID 21 (G): H 8.719 8.719 8.679 0.040 RESID 22 (L): N 120.372 120.372 118.541 1.831 RESID 22 (L): HA 5.081 5.081 5.195 -0.114 RESID 22 (L): C 174.927 174.927 176.043 -1.116 RESID 22 (L): CA 52.450 52.450 53.032 -0.582 RESID 22 (L): CB 44.511 44.511 45.735 -1.224 RESID 22 (L): H 7.641 7.641 7.161 0.480 RESID 23 (E): N 117.193 117.193 118.642 -1.449 RESID 23 (E): HA 4.708 4.708 4.626 0.082 RESID 23 (E): C 173.821 173.821 174.476 -0.655 RESID 23 (E): CA 53.332 53.332 54.852 -1.520 RESID 23 (E): CB 32.486 32.486 34.695 -2.209 RESID 23 (E): H 9.299 9.299 8.641 0.658 RESID 24 (C): N 123.260 123.260 120.183 3.077 RESID 24 (C): HA 4.801 4.801 4.517 0.284 RESID 24 (C): CB 40.295 40.295 26.847 13.448 RESID 24 (C): H 8.953 8.953 8.457 0.496 RESID 25 (Y): N 134.523 134.523 129.389 5.134 RESID 25 (Y): HA 4.813 4.813 4.657 0.156 RESID 25 (Y): C 173.768 173.768 174.061 -0.293 RESID 25 (Y): CB 43.346 43.346 42.027 1.319 RESID 25 (Y): H 9.338 9.338 8.505 0.833 RESID 26 (K): N 127.496 127.496 123.361 4.135 RESID 26 (K): HA 4.096 4.096 4.659 -0.563 RESID 26 (K): C 174.360 174.360 175.252 -0.892 RESID 26 (K): CA 55.938 55.938 54.815 1.123 RESID 26 (K): CB 32.667 32.667 33.828 -1.161 RESID 26 (K): H 8.176 8.176 7.732 0.444 RESID 27 (R): N 125.899 125.899 121.196 4.703 RESID 27 (R): HA 4.225 4.225 4.468 -0.243 RESID 27 (R): C 174.385 174.385 176.070 -1.685 RESID 27 (R): CA 55.989 55.989 54.602 1.387 RESID 27 (R): CB 32.009 32.009 31.669 0.340 RESID 27 (R): H 7.493 7.493 8.329 -0.836 RESID 28 (R): N 121.214 121.214 120.781 0.433 RESID 28 (R): HA 3.912 3.912 4.216 -0.304 RESID 28 (R): C 176.613 176.613 177.328 -0.715 RESID 28 (R): CA 57.614 57.614 57.856 -0.242 RESID 28 (R): CB 29.675 29.675 30.496 -0.821 RESID 28 (R): H 8.519 8.519 8.539 -0.020 RESID 29 (H): N 116.413 116.413 116.944 -0.531 RESID 29 (H): HA 4.480 4.480 4.813 -0.333 RESID 29 (H): C 174.166 174.166 174.062 0.104 RESID 29 (H): CA 56.020 56.020 55.614 0.407 RESID 29 (H): CB 28.134 28.134 30.270 -2.136 RESID 29 (H): H 8.771 8.771 8.270 0.501 RESID 30 (S): N 113.403 113.403 115.272 -1.869 RESID 30 (S): HA 4.469 4.469 4.660 -0.191 RESID 30 (S): C 173.332 173.332 173.514 -0.182 RESID 30 (S): CA 57.257 57.257 57.294 -0.037 RESID 30 (S): CB 63.559 63.559 64.533 -0.974 RESID 30 (S): H 7.826 7.826 7.946 -0.120 RESID 31 (F): N 118.662 118.662 119.689 -1.027 RESID 31 (F): HA 4.793 4.793 4.717 0.076 RESID 31 (F): CB 40.312 40.312 39.900 0.412 RESID 31 (F): H 7.801 7.801 7.761 0.040 RESID 32 (E): HA 4.610 4.610 4.526 0.084 RESID 32 (E): CB 30.289 30.289 30.062 0.227 RESID 33 (V): N 121.027 121.027 117.195 3.832 RESID 33 (V): HA 5.101 5.101 4.701 0.400 RESID 33 (V): C 175.754 175.754 174.452 1.302 RESID 33 (V): CA 58.545 58.545 59.480 -0.935 RESID 33 (V): CB 37.464 37.464 35.616 1.848 RESID 33 (V): H 8.581 8.581 7.923 0.658 RESID 34 (C): N 119.365 119.365 120.973 -1.608 RESID 34 (C): HA 5.064 5.064 5.017 0.047 RESID 34 (C): C 174.853 174.853 175.059 -0.206 RESID 34 (C): CA 54.695 54.695 59.959 -5.264 RESID 34 (C): CB 39.974 39.974 25.693 14.281 RESID 34 (C): H 7.968 7.968 8.795 -0.827 RESID 35 (V): N 122.141 122.141 117.717 4.424 RESID 35 (V): HA 4.468 4.468 4.013 0.455 RESID 35 (V): CA 58.030 58.030 57.730 0.300 RESID 35 (V): CB 33.216 33.216 33.543 -0.327 RESID 35 (V): H 9.611 9.611 8.962 0.649 RESID 36 (P): HA 4.398 4.398 4.686 -0.288 RESID 36 (P): C 176.509 176.509 176.732 -0.223 RESID 36 (P): CA 63.320 63.320 62.114 1.206 RESID 36 (P): CB 32.112 32.112 31.911 0.201 RESID 37 (I): N 125.294 125.294 126.397 -1.103 RESID 37 (I): HA 4.131 4.131 4.406 -0.275 RESID 37 (I): CA 59.790 59.790 59.285 0.506 RESID 37 (I): CB 39.566 39.566 37.946 1.620 RESID 37 (I): H 7.927 7.927 8.014 -0.087 RESID 38 (P): HA 4.337 4.337 4.546 -0.209 RESID 38 (P): C 177.800 177.800 177.550 0.250 RESID 38 (P): CA 64.094 64.094 63.594 0.500 RESID 38 (P): CB 31.731 31.731 31.962 -0.231 RESID 39 (G): N 112.745 112.745 112.424 0.321 RESID 39 (G): C 174.463 174.463 174.825 -0.362 RESID 39 (G): CA 45.463 45.463 45.205 0.258 RESID 39 (G): H 8.843 8.843 8.496 0.347 RESID 40 (F): N 120.803 120.803 119.975 0.828 RESID 40 (F): HA 4.321 4.321 4.493 -0.172 RESID 40 (F): C 174.706 174.706 175.036 -0.330 RESID 40 (F): CA 59.668 59.668 59.245 0.423 RESID 40 (F): CB 39.815 39.815 39.951 -0.136 RESID 40 (F): H 7.762 7.762 7.565 0.197 RESID 41 (C): N 120.807 120.807 122.031 -1.224 RESID 41 (C): HA 4.574 4.574 4.468 0.106 RESID 41 (C): C 171.732 171.732 171.775 -0.043 RESID 41 (C): CA 53.666 53.666 55.299 -1.633 RESID 41 (C): CB 44.109 44.109 30.523 13.586 RESID 41 (C): H 7.040 7.040 7.374 -0.334 RESID 42 (L): N 119.987 119.987 119.567 0.420 RESID 42 (L): HA 4.272 4.272 4.874 -0.602 RESID 42 (L): C 173.872 173.872 176.244 -2.372 RESID 42 (L): CA 54.003 54.003 53.538 0.465 RESID 42 (L): CB 43.826 43.826 45.023 -1.196 RESID 42 (L): H 8.728 8.728 8.200 0.528 RESID 43 (V): N 115.632 115.632 115.598 0.034 RESID 43 (V): HA 3.808 3.808 4.397 -0.589 RESID 43 (V): C 173.751 173.751 175.816 -2.065 RESID 43 (V): CA 60.258 60.258 60.493 -0.235 RESID 43 (V): CB 32.857 32.857 33.922 -1.065 RESID 43 (V): H 7.192 7.192 8.071 -0.879 RESID 44 (K): N 117.023 117.023 115.702 1.321 RESID 44 (K): HA 3.230 3.230 4.067 -0.837 RESID 44 (K): C 176.385 176.385 175.031 1.354 RESID 44 (K): CA 58.773 58.773 57.560 1.213 RESID 44 (K): CB 32.031 32.031 31.680 0.351 RESID 44 (K): H 7.531 7.531 8.468 -0.937 RESID 45 (W): N 117.377 117.377 117.738 -0.361 RESID 45 (W): HA 4.447 4.447 4.801 -0.354 RESID 45 (W): C 175.675 175.675 175.597 0.078 RESID 45 (W): CA 58.021 58.021 56.121 1.900 RESID 45 (W): CB 27.995 27.995 30.225 -2.230 RESID 45 (W): H 9.364 9.364 7.491 1.873 RESID 46 (K): N 119.913 119.913 119.791 0.122 RESID 46 (K): HA 4.390 4.390 4.764 -0.374 RESID 46 (K): C 176.776 176.776 175.781 0.995 RESID 46 (K): CA 55.161 55.161 54.706 0.455 RESID 46 (K): CB 33.666 33.666 35.262 -1.596 RESID 46 (K): H 7.985 7.985 7.463 0.522 RESID 47 (Q): N 121.031 121.031 120.059 0.972 RESID 47 (Q): HA 4.879 4.879 4.399 0.480 RESID 47 (Q): C 177.118 177.118 176.812 0.306 RESID 47 (Q): CB 28.555 28.555 28.986 -0.431 RESID 47 (Q): H 8.623 8.623 8.730 -0.107 RESID 48 (C): N 115.456 115.456 120.935 -5.479 RESID 48 (C): HA 4.756 4.756 4.661 0.095 RESID 48 (C): C 173.978 173.978 175.505 -1.527 RESID 48 (C): CB 43.989 43.989 28.747 15.242 RESID 48 (C): H 8.365 8.365 8.446 -0.081 RESID 49 (D): N 123.208 123.208 122.854 0.354 RESID 49 (D): HA 4.448 4.448 4.355 0.093 RESID 49 (D): C 177.773 177.773 177.635 0.138 RESID 49 (D): CA 56.988 56.988 56.712 0.276 RESID 49 (D): CB 41.080 41.080 40.722 0.358 RESID 49 (D): H 7.839 7.839 7.638 0.201 RESID 50 (G): N 115.583 115.583 115.511 0.072 RESID 50 (G): C 173.522 173.522 175.157 -1.635 RESID 50 (G): CA 46.284 46.284 45.657 0.627 RESID 50 (G): H 9.371 9.371 9.009 0.362 RESID 51 (R): N 122.794 122.794 122.187 0.607 RESID 51 (R): HA 4.658 4.658 4.613 0.045 RESID 51 (R): C 176.977 176.977 176.848 0.129 RESID 51 (R): CA 54.752 54.752 54.655 0.097 RESID 51 (R): CB 31.083 31.083 29.867 1.216 RESID 51 (R): H 8.199 8.199 7.981 0.218 RESID 52 (E): N 117.957 117.957 118.923 -0.966 RESID 52 (E): HA 4.074 4.074 4.096 -0.022 RESID 52 (E): C 178.254 178.254 176.488 1.766 RESID 52 (E): CA 61.230 61.230 58.587 2.643 RESID 52 (E): CB 28.808 28.808 29.267 -0.459 RESID 52 (E): H 8.992 8.992 8.683 0.309 RESID 53 (R): N 116.423 116.423 116.682 -0.259 RESID 53 (R): HA 4.564 4.564 4.559 0.005 RESID 53 (R): C 177.327 177.327 175.283 2.044 RESID 53 (R): CA 55.480 55.480 55.974 -0.494 RESID 53 (R): CB 29.265 29.265 30.227 -0.962 RESID 53 (R): H 8.513 8.513 7.923 0.590 RESID 54 (D): N 118.043 118.043 120.291 -2.248 RESID 54 (D): HA 4.815 4.815 4.812 0.003 RESID 54 (D): C 176.941 176.941 175.328 1.613 RESID 54 (D): CB 40.747 40.747 43.496 -2.749 RESID 54 (D): H 7.933 7.933 8.024 -0.091 RESID 55 (C): N 118.999 118.999 118.267 0.732 RESID 55 (C): HA 4.977 4.977 4.165 0.812 RESID 55 (C): C 175.757 175.757 175.420 0.337 RESID 55 (C): CA 55.989 55.989 60.958 -4.969 RESID 55 (C): CB 38.434 38.434 27.290 11.144 RESID 55 (C): H 8.222 8.222 7.563 0.659 RESID 56 (C): N 121.139 121.139 119.965 1.174 RESID 56 (C): HA 4.334 4.334 4.307 0.027 RESID 56 (C): C 171.957 171.957 175.564 -3.607 RESID 56 (C): CA 54.491 54.491 59.858 -5.367 RESID 56 (C): CB 41.013 41.013 28.311 12.701 RESID 56 (C): H 8.999 8.999 8.099 0.900 RESID 57 (A): N 120.553 120.553 124.602 -4.049 RESID 57 (A): HA 4.073 4.073 4.128 -0.055 RESID 57 (A): C 178.248 178.248 178.240 0.008 RESID 57 (A): CA 53.764 53.764 53.185 0.579 RESID 57 (A): CB 18.397 18.397 18.349 0.048 RESID 57 (A): H 8.084 8.084 8.548 -0.464 RESID 58 (G): N 110.247 110.247 111.648 -1.401 RESID 58 (G): C 173.204 173.204 173.836 -0.632 RESID 58 (G): CA 44.758 44.758 44.741 0.017 RESID 58 (G): H 8.713 8.713 8.583 0.130 RESID 59 (L): N 120.155 120.155 121.448 -1.293 RESID 59 (L): HA 4.966 4.966 4.565 0.401 RESID 59 (L): C 175.349 175.349 176.004 -0.655 RESID 59 (L): CA 52.445 52.445 54.675 -2.229 RESID 59 (L): CB 44.484 44.484 43.492 0.992 RESID 59 (L): H 7.901 7.901 7.343 0.558 RESID 60 (E): N 117.726 117.726 114.274 3.452 RESID 60 (E): HA 4.679 4.679 4.487 0.192 RESID 60 (E): C 174.016 174.016 174.642 -0.626 RESID 60 (E): CB 32.595 32.595 32.193 0.402 RESID 60 (E): H 9.145 9.145 8.097 1.048 RESID 61 (C): N 122.299 122.299 122.628 -0.329 RESID 61 (C): HA 4.846 4.846 4.424 0.422 RESID 61 (C): C 173.374 173.374 174.860 -1.486 RESID 61 (C): CB 39.474 39.474 25.416 14.058 RESID 61 (C): H 9.064 9.064 9.014 0.050 RESID 62 (W): N 135.668 135.668 130.730 4.938 RESID 62 (W): HA 4.898 4.898 4.624 0.274 RESID 62 (W): C 174.430 174.430 174.814 -0.384 RESID 62 (W): CA 56.466 56.466 55.739 0.727 RESID 62 (W): CB 30.985 30.985 30.705 0.280 RESID 62 (W): H 9.434 9.434 8.385 1.049 RESID 63 (K): N 128.624 128.624 128.141 0.483 RESID 63 (K): HA 4.347 4.347 4.353 -0.005 RESID 63 (K): C 175.409 175.409 175.629 -0.220 RESID 63 (K): CA 55.621 55.621 55.103 0.518 RESID 63 (K): CB 32.518 32.518 32.279 0.239 RESID 63 (K): H 8.392 8.392 8.596 -0.204 RESID 64 (R): N 125.507 125.507 124.697 0.810 RESID 64 (R): HA 3.935 3.935 4.308 -0.373 RESID 64 (R): C 175.704 175.704 174.485 1.219 RESID 64 (R): CA 55.854 55.854 55.347 0.507 RESID 64 (R): CB 32.496 32.496 32.375 0.121 RESID 64 (R): H 7.877 7.877 8.020 -0.143 RESID 65 (S): N 115.709 115.709 117.846 -2.137 RESID 65 (S): HA 4.306 4.306 4.735 -0.429 RESID 65 (S): C 175.289 175.289 175.236 0.053 RESID 65 (S): CA 58.778 58.778 57.463 1.315 RESID 65 (S): CB 63.667 63.667 64.794 -1.127 RESID 65 (S): H 8.198 8.198 8.231 -0.033 RESID 66 (G): N 110.671 110.671 113.123 -2.452 RESID 66 (G): C 174.634 174.634 174.861 -0.227 RESID 66 (G): CA 46.080 46.080 45.045 1.035 RESID 66 (G): H 8.675 8.675 8.553 0.122 RESID 67 (N): N 118.608 118.608 118.095 0.513 RESID 67 (N): HA 4.662 4.662 4.883 -0.221 RESID 67 (N): C 175.108 175.108 175.820 -0.712 RESID 67 (N): CA 52.755 52.755 53.909 -1.154 RESID 67 (N): CB 38.500 38.500 39.513 -1.013 RESID 67 (N): H 8.374 8.374 8.376 -0.002 RESID 68 (K): N 119.218 119.218 118.860 0.358 RESID 68 (K): HA 4.330 4.330 4.439 -0.109 RESID 68 (K): C 176.405 176.405 175.367 1.038 RESID 68 (K): CA 56.407 56.407 55.429 0.978 RESID 68 (K): CB 33.907 33.907 34.486 -0.579 RESID 68 (K): H 7.816 7.816 7.742 0.074 RESID 69 (S): N 115.165 115.165 115.917 -0.752 RESID 69 (S): HA 4.615 4.615 4.375 0.240 RESID 69 (S): C 174.381 174.381 174.363 0.018 RESID 69 (S): CA 57.773 57.773 58.971 -1.198 RESID 69 (S): CB 64.533 64.533 63.682 0.851 RESID 69 (S): H 8.176 8.176 8.363 -0.187 RESID 70 (S): N 121.583 121.583 116.857 4.726 RESID 70 (S): HA 5.011 5.011 4.369 0.642 RESID 70 (S): C 175.256 175.256 174.544 0.712 RESID 70 (S): CA 58.455 58.455 58.819 -0.364 RESID 70 (S): CB 63.987 63.987 63.259 0.728 RESID 70 (S): H 9.539 9.539 8.349 1.190 RESID 71 (V): N 115.977 115.977 118.251 -2.274 RESID 71 (V): HA 5.338 5.338 4.993 0.345 RESID 71 (V): C 176.220 176.220 174.828 1.392 RESID 71 (V): CA 58.655 58.655 58.627 0.028 RESID 71 (V): CB 37.422 37.422 34.839 2.583 RESID 71 (V): H 8.502 8.502 7.881 0.621 RESID 72 (C): N 120.794 120.794 118.430 2.364 RESID 72 (C): HA 5.025 5.025 5.595 -0.570 RESID 72 (C): C 174.142 174.142 174.539 -0.397 RESID 72 (C): CA 54.465 54.465 58.011 -3.546 RESID 72 (C): CB 38.458 38.458 29.179 9.279 RESID 72 (C): H 8.557 8.557 8.159 0.398 RESID 73 (A): N 130.318 130.318 125.670 4.648 RESID 73 (A): HA 4.460 4.460 4.766 -0.306 RESID 73 (A): CA 49.597 49.597 49.500 0.097 RESID 73 (A): CB 21.534 21.534 20.318 1.216 RESID 73 (A): H 9.629 9.629 8.786 0.843 RESID 74 (P): HA 4.500 4.500 4.481 0.019 RESID 74 (P): C 176.504 176.504 176.603 -0.099 RESID 74 (P): CA 63.219 63.219 61.935 1.284 RESID 74 (P): CB 31.903 31.903 32.320 -0.417 RESID 75 (I): N 122.019 122.019 114.961 7.058 RESID 75 (I): HA 3.944 3.944 4.123 -0.179 RESID 75 (I): C 175.793 175.793 176.035 -0.242 RESID 75 (I): CA 62.346 62.346 61.638 0.708 RESID 75 (I): CB 38.969 38.969 37.750 1.219 RESID 75 (I): H 7.769 7.769 8.066 -0.297 N HA C CA CB H RESID 3 (E): 1.025 -0.012 0.237 -0.175 -0.496 -0.072 RESID 4 (C): 3.222 -0.037 -1.294 ----- 11.997 0.064 RESID 5 (I): 0.407 -0.210 -1.877 0.556 0.385 0.533 RESID 6 (R): 0.301 -0.408 -1.668 -0.005 1.138 -0.748 RESID 7 (K): -7.386 -0.746 -1.214 1.061 -0.152 -0.796 RESID 8 (W): -6.883 -0.121 -0.025 -0.634 1.144 0.876 RESID 9 (L): 1.637 -0.135 0.694 ----- -2.501 -0.192 RESID 10 (S): -1.868 -0.279 ----- ----- 0.539 -0.007 RESID 11 (C): -0.836 -0.042 ----- ----- 15.666 -0.578 RESID 12 (V): ----- -0.161 ----- 0.150 ----- 0.387 RESID 15 (K): -6.065 0.312 0.269 0.603 0.795 -0.341 RESID 16 (N): -1.497 0.407 1.412 -2.004 0.856 0.165 RESID 17 (D): -1.481 -0.085 0.948 ----- 0.482 -0.485 RESID 18 (C): 1.970 0.671 1.745 ----- 11.329 1.117 RESID 19 (C): 7.778 0.005 -1.055 -3.471 11.476 0.963 RESID 20 (E): -4.195 -0.350 -0.201 0.693 0.497 -0.566 RESID 21 (G): 0.870 ----- 0.049 -0.442 ----- 0.040 RESID 22 (L): 1.831 -0.114 -1.116 -0.582 -1.224 0.480 RESID 23 (E): -1.449 0.082 -0.655 -1.520 -2.209 0.658 RESID 24 (C): 3.077 0.284 ----- ----- 13.448 0.496 RESID 25 (Y): 5.134 0.156 -0.293 ----- 1.319 0.833 RESID 26 (K): 4.135 -0.563 -0.892 1.123 -1.161 0.444 RESID 27 (R): 4.703 -0.243 -1.685 1.387 0.340 -0.836 RESID 28 (R): 0.433 -0.304 -0.715 -0.242 -0.821 -0.020 RESID 29 (H): -0.531 -0.333 0.104 0.407 -2.136 0.501 RESID 30 (S): -1.869 -0.191 -0.182 -0.037 -0.974 -0.120 RESID 31 (F): -1.027 0.076 ----- ----- 0.412 0.040 RESID 32 (E): ----- 0.084 ----- ----- 0.227 ----- RESID 33 (V): 3.832 0.400 1.302 -0.935 1.848 0.658 RESID 34 (C): -1.608 0.047 -0.206 -5.264 14.281 -0.827 RESID 35 (V): 4.424 0.455 ----- 0.300 -0.327 0.649 RESID 36 (P): ----- -0.288 -0.223 1.206 0.201 ----- RESID 37 (I): -1.103 -0.275 ----- 0.506 1.620 -0.087 RESID 38 (P): ----- -0.209 0.250 0.500 -0.231 ----- RESID 39 (G): 0.321 ----- -0.362 0.258 ----- 0.347 RESID 40 (F): 0.828 -0.172 -0.330 0.423 -0.136 0.197 RESID 41 (C): -1.224 0.106 -0.043 -1.633 13.586 -0.334 RESID 42 (L): 0.420 -0.602 -2.372 0.465 -1.196 0.528 RESID 43 (V): 0.034 -0.589 -2.065 -0.235 -1.065 -0.879 RESID 44 (K): 1.321 -0.837 1.354 1.213 0.351 -0.937 RESID 45 (W): -0.361 -0.354 0.078 1.900 -2.230 1.873 RESID 46 (K): 0.122 -0.374 0.995 0.455 -1.596 0.522 RESID 47 (Q): 0.972 0.480 0.306 ----- -0.431 -0.107 RESID 48 (C): -5.479 0.095 -1.527 ----- 15.242 -0.081 RESID 49 (D): 0.354 0.093 0.138 0.276 0.358 0.201 RESID 50 (G): 0.072 ----- -1.635 0.627 ----- 0.362 RESID 51 (R): 0.607 0.045 0.129 0.097 1.216 0.218 RESID 52 (E): -0.966 -0.022 1.766 2.643 -0.459 0.309 RESID 53 (R): -0.259 0.005 2.044 -0.494 -0.962 0.590 RESID 54 (D): -2.248 0.003 1.613 ----- -2.749 -0.091 RESID 55 (C): 0.732 0.812 0.337 -4.969 11.144 0.659 RESID 56 (C): 1.174 0.027 -3.607 -5.367 12.701 0.900 RESID 57 (A): -4.049 -0.055 0.008 0.579 0.048 -0.464 RESID 58 (G): -1.401 ----- -0.632 0.017 ----- 0.130 RESID 59 (L): -1.293 0.401 -0.655 -2.229 0.992 0.558 RESID 60 (E): 3.452 0.192 -0.626 ----- 0.402 1.048 RESID 61 (C): -0.329 0.422 -1.486 ----- 14.058 0.050 RESID 62 (W): 4.938 0.274 -0.384 0.727 0.280 1.049 RESID 63 (K): 0.483 -0.005 -0.220 0.518 0.239 -0.204 RESID 64 (R): 0.810 -0.373 1.219 0.507 0.121 -0.143 RESID 65 (S): -2.137 -0.429 0.053 1.315 -1.127 -0.033 RESID 66 (G): -2.452 ----- -0.227 1.035 ----- 0.122 RESID 67 (N): 0.513 -0.221 -0.712 -1.154 -1.013 -0.002 RESID 68 (K): 0.358 -0.109 1.038 0.978 -0.579 0.074 RESID 69 (S): -0.752 0.240 0.018 -1.198 0.851 -0.187 RESID 70 (S): 4.726 0.642 0.712 -0.364 0.728 1.190 RESID 71 (V): -2.274 0.345 1.392 0.028 2.583 0.621 RESID 72 (C): 2.364 -0.570 -0.397 -3.546 9.279 0.398 RESID 73 (A): 4.648 -0.306 ----- 0.097 1.216 0.843 RESID 74 (P): ----- 0.019 -0.099 1.284 -0.417 ----- RESID 75 (I): 7.058 -0.179 -0.242 0.708 1.219 -0.297 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 66 Average Difference: -0.274 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 77 Average Difference: 0.006 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 63 Average Difference: 0.166 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 56 Average Difference: 0.212 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 5.627 ppm Count: 66 Average Difference: -2.271 +/- 5.188 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 67 Average Difference: -0.183 +/- 0.567 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.892 -0.181 RESID 2 (N): C 174.785 174.785 174.135 0.650 RESID 2 (N): CB 38.820 38.820 38.572 0.248 RESID 3 (E): N 121.744 121.744 119.937 1.807 RESID 3 (E): HA 4.348 4.348 4.469 -0.121 RESID 3 (E): C 176.060 176.060 176.180 -0.120 RESID 3 (E): CA 56.267 56.267 55.978 0.289 RESID 3 (E): CB 30.187 30.187 30.443 -0.256 RESID 3 (E): H 8.470 8.470 8.405 0.065 RESID 4 (C): N 119.765 119.765 115.971 3.794 RESID 4 (C): HA 4.797 4.797 4.751 0.046 RESID 4 (C): C 173.263 173.263 174.340 -1.077 RESID 4 (C): CB 42.301 42.301 30.442 11.859 RESID 4 (C): H 8.317 8.317 8.452 -0.135 RESID 5 (I): N 122.940 122.940 122.871 0.069 RESID 5 (I): HA 3.888 3.888 4.100 -0.212 RESID 5 (I): C 173.890 173.890 176.122 -2.232 RESID 5 (I): CA 62.516 62.516 62.146 0.370 RESID 5 (I): CB 39.280 39.280 38.355 0.925 RESID 5 (I): H 8.912 8.912 8.024 0.888 RESID 6 (R): N 125.981 125.981 127.605 -1.624 RESID 6 (R): HA 3.862 3.862 4.185 -0.323 RESID 6 (R): C 174.259 174.259 176.045 -1.786 RESID 6 (R): CA 56.018 56.018 56.128 -0.110 RESID 6 (R): CB 31.777 31.777 30.601 1.176 RESID 6 (R): H 7.528 7.528 8.422 -0.894 RESID 7 (K): N 116.267 116.267 123.195 -6.928 RESID 7 (K): HA 3.286 3.286 3.952 -0.666 RESID 7 (K): C 175.417 175.417 176.871 -1.454 RESID 7 (K): CA 58.323 58.323 56.815 1.508 RESID 7 (K): CB 32.671 32.671 32.875 -0.204 RESID 7 (K): H 7.558 7.558 8.384 -0.826 RESID 8 (W): N 115.300 115.300 123.371 -8.071 RESID 8 (W): HA 4.260 4.260 4.304 -0.044 RESID 8 (W): C 175.069 175.069 175.123 -0.054 RESID 8 (W): CA 58.008 58.008 58.063 -0.055 RESID 8 (W): CB 27.687 27.687 27.018 0.669 RESID 8 (W): H 9.357 9.357 8.436 0.921 RESID 9 (L): N 120.240 120.240 120.135 0.105 RESID 9 (L): HA 4.697 4.697 4.905 -0.208 RESID 9 (L): C 176.636 176.636 175.820 0.816 RESID 9 (L): CB 42.248 42.248 44.130 -1.881 RESID 9 (L): H 7.701 7.701 7.921 -0.220 RESID 10 (S): N 110.077 110.077 111.764 -1.687 RESID 10 (S): HA 4.704 4.704 4.806 -0.102 RESID 10 (S): CB 64.064 64.064 63.621 0.443 RESID 10 (S): H 8.148 8.148 8.128 0.020 RESID 11 (C): N 121.141 121.141 120.350 0.791 RESID 11 (C): HA 4.870 4.870 4.909 -0.039 RESID 11 (C): CB 44.031 44.031 28.523 15.508 RESID 11 (C): H 8.580 8.580 8.660 -0.080 RESID 12 (V): HA 3.565 3.565 3.746 -0.181 RESID 12 (V): CA 65.197 65.197 65.697 -0.500 RESID 12 (V): H 7.776 7.776 7.894 -0.118 RESID 15 (K): N 117.195 117.195 119.289 -2.094 RESID 15 (K): HA 4.359 4.359 3.981 0.378 RESID 15 (K): C 177.505 177.505 177.699 -0.194 RESID 15 (K): CA 59.442 59.442 58.590 0.852 RESID 15 (K): CB 32.571 32.571 32.186 0.385 RESID 15 (K): H 7.936 7.936 8.491 -0.555 RESID 16 (N): N 115.005 115.005 115.373 -0.368 RESID 16 (N): HA 5.075 5.075 4.535 0.540 RESID 16 (N): C 176.707 176.707 175.430 1.277 RESID 16 (N): CA 53.010 53.010 55.013 -2.003 RESID 16 (N): CB 39.169 39.169 38.370 0.799 RESID 16 (N): H 8.644 8.644 8.571 0.073 RESID 17 (D): N 118.040 118.040 118.905 -0.865 RESID 17 (D): HA 4.863 4.863 4.790 0.073 RESID 17 (D): C 176.756 176.756 175.748 1.008 RESID 17 (D): CB 41.010 41.010 40.729 0.281 RESID 17 (D): H 7.592 7.592 7.741 -0.149 RESID 18 (C): N 119.499 119.499 117.903 1.596 RESID 18 (C): HA 4.900 4.900 4.163 0.737 RESID 18 (C): C 176.186 176.186 174.608 1.578 RESID 18 (C): CB 38.887 38.887 27.423 11.464 RESID 18 (C): H 8.729 8.729 7.624 1.105 RESID 19 (C): N 120.655 120.655 112.730 7.925 RESID 19 (C): HA 4.415 4.415 4.375 0.041 RESID 19 (C): C 171.719 171.719 172.846 -1.127 RESID 19 (C): CA 54.569 54.569 58.233 -3.664 RESID 19 (C): CB 40.917 40.917 29.980 10.937 RESID 19 (C): H 9.086 9.086 8.089 0.997 RESID 20 (E): N 118.445 118.445 122.725 -4.280 RESID 20 (E): HA 3.931 3.931 4.379 -0.448 RESID 20 (E): C 176.509 176.509 176.900 -0.391 RESID 20 (E): CA 57.820 57.820 56.240 1.580 RESID 20 (E): CB 29.903 29.903 29.705 0.198 RESID 20 (E): H 8.155 8.155 8.861 -0.706 RESID 21 (G): N 113.662 113.662 113.414 0.248 RESID 21 (G): C 172.614 172.614 172.707 -0.093 RESID 21 (G): CA 43.531 43.531 44.390 -0.859 RESID 21 (G): H 8.719 8.719 8.530 0.189 RESID 22 (L): N 120.372 120.372 118.932 1.440 RESID 22 (L): HA 5.081 5.081 5.105 -0.024 RESID 22 (L): C 174.927 174.927 175.505 -0.578 RESID 22 (L): CA 52.450 52.450 52.941 -0.491 RESID 22 (L): CB 44.511 44.511 46.273 -1.762 RESID 22 (L): H 7.641 7.641 7.134 0.507 RESID 23 (E): N 117.193 117.193 116.964 0.229 RESID 23 (E): HA 4.708 4.708 4.568 0.140 RESID 23 (E): C 173.821 173.821 174.515 -0.694 RESID 23 (E): CA 53.332 53.332 54.683 -1.351 RESID 23 (E): CB 32.486 32.486 32.670 -0.184 RESID 23 (E): H 9.299 9.299 8.409 0.890 RESID 24 (C): N 123.260 123.260 122.499 0.761 RESID 24 (C): HA 4.801 4.801 4.977 -0.176 RESID 24 (C): CB 40.295 40.295 26.294 14.001 RESID 24 (C): H 8.953 8.953 8.952 0.001 RESID 25 (Y): N 134.523 134.523 126.780 7.743 RESID 25 (Y): HA 4.813 4.813 4.937 -0.124 RESID 25 (Y): C 173.768 173.768 173.694 0.074 RESID 25 (Y): CB 43.346 43.346 40.212 3.134 RESID 25 (Y): H 9.338 9.338 8.616 0.722 RESID 26 (K): N 127.496 127.496 122.061 5.435 RESID 26 (K): HA 4.096 4.096 4.090 0.006 RESID 26 (K): C 174.360 174.360 175.726 -1.366 RESID 26 (K): CA 55.938 55.938 55.257 0.681 RESID 26 (K): CB 32.667 32.667 32.806 -0.139 RESID 26 (K): H 8.176 8.176 8.357 -0.181 RESID 27 (R): N 125.899 125.899 123.884 2.015 RESID 27 (R): HA 4.225 4.225 4.156 0.069 RESID 27 (R): C 174.385 174.385 175.894 -1.509 RESID 27 (R): CA 55.989 55.989 55.209 0.780 RESID 27 (R): CB 32.009 32.009 31.381 0.628 RESID 27 (R): H 7.493 7.493 8.324 -0.831 RESID 28 (R): N 121.214 121.214 120.280 0.934 RESID 28 (R): HA 3.912 3.912 4.344 -0.432 RESID 28 (R): C 176.613 176.613 176.309 0.304 RESID 28 (R): CA 57.614 57.614 57.047 0.567 RESID 28 (R): CB 29.675 29.675 30.384 -0.709 RESID 28 (R): H 8.519 8.519 8.651 -0.132 RESID 29 (H): N 116.413 116.413 115.066 1.347 RESID 29 (H): HA 4.480 4.480 4.986 -0.506 RESID 29 (H): C 174.166 174.166 173.941 0.225 RESID 29 (H): CA 56.020 56.020 55.422 0.598 RESID 29 (H): CB 28.134 28.134 30.069 -1.935 RESID 29 (H): H 8.771 8.771 7.711 1.060 RESID 30 (S): N 113.403 113.403 116.040 -2.637 RESID 30 (S): HA 4.469 4.469 4.681 -0.212 RESID 30 (S): C 173.332 173.332 172.851 0.481 RESID 30 (S): CA 57.257 57.257 56.913 0.344 RESID 30 (S): CB 63.559 63.559 64.813 -1.254 RESID 30 (S): H 7.826 7.826 7.894 -0.068 RESID 31 (F): N 118.662 118.662 120.252 -1.590 RESID 31 (F): HA 4.793 4.793 4.614 0.179 RESID 31 (F): CB 40.312 40.312 39.506 0.806 RESID 31 (F): H 7.801 7.801 8.408 -0.607 RESID 32 (E): HA 4.610 4.610 4.223 0.387 RESID 32 (E): CB 30.289 30.289 30.147 0.142 RESID 33 (V): N 121.027 121.027 115.131 5.896 RESID 33 (V): HA 5.101 5.101 4.660 0.441 RESID 33 (V): C 175.754 175.754 174.682 1.072 RESID 33 (V): CA 58.545 58.545 59.101 -0.556 RESID 33 (V): CB 37.464 37.464 35.355 2.109 RESID 33 (V): H 8.581 8.581 8.204 0.377 RESID 34 (C): N 119.365 119.365 118.822 0.543 RESID 34 (C): HA 5.064 5.064 4.439 0.625 RESID 34 (C): C 174.853 174.853 174.968 -0.115 RESID 34 (C): CA 54.695 54.695 59.705 -5.010 RESID 34 (C): CB 39.974 39.974 25.030 14.944 RESID 34 (C): H 7.968 7.968 8.710 -0.742 RESID 35 (V): N 122.141 122.141 117.375 4.766 RESID 35 (V): HA 4.468 4.468 4.196 0.272 RESID 35 (V): CA 58.030 58.030 57.603 0.427 RESID 35 (V): CB 33.216 33.216 33.522 -0.305 RESID 35 (V): H 9.611 9.611 8.840 0.771 RESID 36 (P): HA 4.398 4.398 4.527 -0.129 RESID 36 (P): C 176.509 176.509 176.761 -0.252 RESID 36 (P): CA 63.320 63.320 62.346 0.973 RESID 36 (P): CB 32.112 32.112 31.657 0.455 RESID 37 (I): N 125.294 125.294 127.250 -1.956 RESID 37 (I): HA 4.131 4.131 4.279 -0.148 RESID 37 (I): CA 59.790 59.790 59.685 0.105 RESID 37 (I): CB 39.566 39.566 37.746 1.820 RESID 37 (I): H 7.927 7.927 7.802 0.125 RESID 38 (P): HA 4.337 4.337 4.525 -0.188 RESID 38 (P): C 177.800 177.800 177.549 0.251 RESID 38 (P): CA 64.094 64.094 63.551 0.543 RESID 38 (P): CB 31.731 31.731 32.009 -0.278 RESID 39 (G): N 112.745 112.745 112.230 0.515 RESID 39 (G): C 174.463 174.463 174.825 -0.362 RESID 39 (G): CA 45.463 45.463 45.251 0.212 RESID 39 (G): H 8.843 8.843 8.481 0.362 RESID 40 (F): N 120.803 120.803 120.074 0.729 RESID 40 (F): HA 4.321 4.321 4.446 -0.125 RESID 40 (F): C 174.706 174.706 174.702 0.004 RESID 40 (F): CA 59.668 59.668 59.230 0.438 RESID 40 (F): CB 39.815 39.815 40.004 -0.189 RESID 40 (F): H 7.762 7.762 7.548 0.214 RESID 41 (C): N 120.807 120.807 121.334 -0.527 RESID 41 (C): HA 4.574 4.574 4.590 -0.016 RESID 41 (C): C 171.732 171.732 171.829 -0.097 RESID 41 (C): CA 53.666 53.666 55.099 -1.433 RESID 41 (C): CB 44.109 44.109 30.715 13.394 RESID 41 (C): H 7.040 7.040 7.314 -0.275 RESID 42 (L): N 119.987 119.987 119.329 0.658 RESID 42 (L): HA 4.272 4.272 4.863 -0.591 RESID 42 (L): C 173.872 173.872 176.305 -2.433 RESID 42 (L): CA 54.003 54.003 53.267 0.736 RESID 42 (L): CB 43.826 43.826 45.187 -1.361 RESID 42 (L): H 8.728 8.728 8.156 0.572 RESID 43 (V): N 115.632 115.632 115.383 0.249 RESID 43 (V): HA 3.808 3.808 4.416 -0.608 RESID 43 (V): C 173.751 173.751 175.929 -2.178 RESID 43 (V): CA 60.258 60.258 60.524 -0.266 RESID 43 (V): CB 32.857 32.857 34.141 -1.284 RESID 43 (V): H 7.192 7.192 8.084 -0.892 RESID 44 (K): N 117.023 117.023 116.210 0.813 RESID 44 (K): HA 3.230 3.230 4.045 -0.815 RESID 44 (K): C 176.385 176.385 175.157 1.228 RESID 44 (K): CA 58.773 58.773 57.471 1.302 RESID 44 (K): CB 32.031 32.031 31.963 0.067 RESID 44 (K): H 7.531 7.531 8.597 -1.066 RESID 45 (W): N 117.377 117.377 118.437 -1.060 RESID 45 (W): HA 4.447 4.447 4.793 -0.346 RESID 45 (W): C 175.675 175.675 175.526 0.149 RESID 45 (W): CA 58.021 58.021 56.410 1.611 RESID 45 (W): CB 27.995 27.995 30.091 -2.096 RESID 45 (W): H 9.364 9.364 7.554 1.810 RESID 46 (K): N 119.913 119.913 119.790 0.123 RESID 46 (K): HA 4.390 4.390 4.807 -0.417 RESID 46 (K): C 176.776 176.776 175.941 0.835 RESID 46 (K): CA 55.161 55.161 54.703 0.459 RESID 46 (K): CB 33.666 33.666 35.867 -2.201 RESID 46 (K): H 7.985 7.985 7.494 0.491 RESID 47 (Q): N 121.031 121.031 120.272 0.759 RESID 47 (Q): HA 4.879 4.879 4.375 0.504 RESID 47 (Q): C 177.118 177.118 176.825 0.293 RESID 47 (Q): CB 28.555 28.555 28.919 -0.364 RESID 47 (Q): H 8.623 8.623 8.747 -0.124 RESID 48 (C): N 115.456 115.456 120.754 -5.298 RESID 48 (C): HA 4.756 4.756 4.645 0.111 RESID 48 (C): C 173.978 173.978 175.625 -1.647 RESID 48 (C): CB 43.989 43.989 29.012 14.977 RESID 48 (C): H 8.365 8.365 8.447 -0.082 RESID 49 (D): N 123.208 123.208 124.757 -1.549 RESID 49 (D): HA 4.448 4.448 4.406 0.042 RESID 49 (D): C 177.773 177.773 177.400 0.373 RESID 49 (D): CA 56.988 56.988 56.513 0.475 RESID 49 (D): CB 41.080 41.080 41.158 -0.078 RESID 49 (D): H 7.839 7.839 7.564 0.276 RESID 50 (G): N 115.583 115.583 115.269 0.314 RESID 50 (G): C 173.522 173.522 174.802 -1.280 RESID 50 (G): CA 46.284 46.284 45.876 0.408 RESID 50 (G): H 9.371 9.371 9.062 0.309 RESID 51 (R): N 122.794 122.794 122.049 0.745 RESID 51 (R): HA 4.658 4.658 4.620 0.038 RESID 51 (R): C 176.977 176.977 176.806 0.171 RESID 51 (R): CA 54.752 54.752 54.650 0.102 RESID 51 (R): CB 31.083 31.083 29.893 1.190 RESID 51 (R): H 8.199 8.199 7.960 0.239 RESID 52 (E): N 117.957 117.957 118.772 -0.815 RESID 52 (E): HA 4.074 4.074 4.070 0.004 RESID 52 (E): C 178.254 178.254 176.375 1.879 RESID 52 (E): CA 61.230 61.230 58.647 2.583 RESID 52 (E): CB 28.808 28.808 29.138 -0.330 RESID 52 (E): H 8.992 8.992 8.704 0.288 RESID 53 (R): N 116.423 116.423 114.955 1.468 RESID 53 (R): HA 4.564 4.564 4.589 -0.025 RESID 53 (R): C 177.327 177.327 175.527 1.800 RESID 53 (R): CA 55.480 55.480 55.774 -0.294 RESID 53 (R): CB 29.265 29.265 29.996 -0.731 RESID 53 (R): H 8.513 8.513 7.830 0.683 RESID 54 (D): N 118.043 118.043 120.619 -2.576 RESID 54 (D): HA 4.815 4.815 4.813 0.002 RESID 54 (D): C 176.941 176.941 175.295 1.646 RESID 54 (D): CB 40.747 40.747 43.790 -3.043 RESID 54 (D): H 7.933 7.933 7.961 -0.028 RESID 55 (C): N 118.999 118.999 118.322 0.677 RESID 55 (C): HA 4.977 4.977 4.160 0.817 RESID 55 (C): C 175.757 175.757 175.398 0.359 RESID 55 (C): CA 55.989 55.989 60.959 -4.970 RESID 55 (C): CB 38.434 38.434 27.264 11.170 RESID 55 (C): H 8.222 8.222 7.575 0.647 RESID 56 (C): N 121.139 121.139 119.994 1.145 RESID 56 (C): HA 4.334 4.334 4.307 0.027 RESID 56 (C): C 171.957 171.957 175.580 -3.623 RESID 56 (C): CA 54.491 54.491 59.886 -5.395 RESID 56 (C): CB 41.013 41.013 28.325 12.688 RESID 56 (C): H 8.999 8.999 8.072 0.927 RESID 57 (A): N 120.553 120.553 124.624 -4.071 RESID 57 (A): HA 4.073 4.073 4.127 -0.054 RESID 57 (A): C 178.248 178.248 178.259 -0.011 RESID 57 (A): CA 53.764 53.764 53.191 0.573 RESID 57 (A): CB 18.397 18.397 18.368 0.029 RESID 57 (A): H 8.084 8.084 8.543 -0.459 RESID 58 (G): N 110.247 110.247 111.632 -1.385 RESID 58 (G): C 173.204 173.204 173.813 -0.609 RESID 58 (G): CA 44.758 44.758 44.748 0.010 RESID 58 (G): H 8.713 8.713 8.581 0.132 RESID 59 (L): N 120.155 120.155 121.477 -1.322 RESID 59 (L): HA 4.966 4.966 4.551 0.415 RESID 59 (L): C 175.349 175.349 175.970 -0.621 RESID 59 (L): CA 52.445 52.445 54.684 -2.239 RESID 59 (L): CB 44.484 44.484 43.494 0.990 RESID 59 (L): H 7.901 7.901 7.336 0.565 RESID 60 (E): N 117.726 117.726 114.208 3.518 RESID 60 (E): HA 4.679 4.679 4.494 0.185 RESID 60 (E): C 174.016 174.016 174.677 -0.661 RESID 60 (E): CB 32.595 32.595 32.202 0.393 RESID 60 (E): H 9.145 9.145 8.074 1.071 RESID 61 (C): N 122.299 122.299 122.696 -0.397 RESID 61 (C): HA 4.846 4.846 4.418 0.428 RESID 61 (C): C 173.374 173.374 174.865 -1.491 RESID 61 (C): CB 39.474 39.474 25.378 14.096 RESID 61 (C): H 9.064 9.064 9.013 0.051 RESID 62 (W): N 135.668 135.668 130.943 4.725 RESID 62 (W): HA 4.898 4.898 4.606 0.292 RESID 62 (W): C 174.430 174.430 174.890 -0.460 RESID 62 (W): CA 56.466 56.466 55.234 1.232 RESID 62 (W): CB 30.985 30.985 30.992 -0.007 RESID 62 (W): H 9.434 9.434 8.511 0.923 RESID 63 (K): N 128.624 128.624 128.028 0.596 RESID 63 (K): HA 4.347 4.347 4.353 -0.006 RESID 63 (K): C 175.409 175.409 175.542 -0.133 RESID 63 (K): CA 55.621 55.621 55.105 0.516 RESID 63 (K): CB 32.518 32.518 32.405 0.113 RESID 63 (K): H 8.392 8.392 8.559 -0.167 RESID 64 (R): N 125.507 125.507 124.538 0.969 RESID 64 (R): HA 3.935 3.935 4.273 -0.338 RESID 64 (R): C 175.704 175.704 174.857 0.847 RESID 64 (R): CA 55.854 55.854 55.367 0.487 RESID 64 (R): CB 32.496 32.496 31.878 0.618 RESID 64 (R): H 7.877 7.877 8.090 -0.213 RESID 65 (S): N 115.709 115.709 119.438 -3.729 RESID 65 (S): HA 4.306 4.306 4.678 -0.372 RESID 65 (S): C 175.289 175.289 175.205 0.084 RESID 65 (S): CA 58.778 58.778 57.689 1.089 RESID 65 (S): CB 63.667 63.667 64.470 -0.803 RESID 65 (S): H 8.198 8.198 8.263 -0.065 RESID 66 (G): N 110.671 110.671 113.221 -2.550 RESID 66 (G): C 174.634 174.634 174.835 -0.201 RESID 66 (G): CA 46.080 46.080 45.090 0.990 RESID 66 (G): H 8.675 8.675 8.383 0.292 RESID 67 (N): N 118.608 118.608 118.774 -0.166 RESID 67 (N): HA 4.662 4.662 4.826 -0.164 RESID 67 (N): C 175.108 175.108 175.757 -0.649 RESID 67 (N): CA 52.755 52.755 54.924 -2.169 RESID 67 (N): CB 38.500 38.500 39.311 -0.811 RESID 67 (N): H 8.374 8.374 8.637 -0.263 RESID 68 (K): N 119.218 119.218 118.341 0.877 RESID 68 (K): HA 4.330 4.330 4.416 -0.086 RESID 68 (K): C 176.405 176.405 175.457 0.948 RESID 68 (K): CA 56.407 56.407 55.385 1.022 RESID 68 (K): CB 33.907 33.907 33.236 0.671 RESID 68 (K): H 7.816 7.816 7.695 0.121 RESID 69 (S): N 115.165 115.165 115.398 -0.233 RESID 69 (S): HA 4.615 4.615 4.395 0.220 RESID 69 (S): C 174.381 174.381 175.200 -0.819 RESID 69 (S): CA 57.773 57.773 58.700 -0.927 RESID 69 (S): CB 64.533 64.533 63.761 0.772 RESID 69 (S): H 8.176 8.176 8.417 -0.241 RESID 70 (S): N 121.583 121.583 116.657 4.926 RESID 70 (S): HA 5.011 5.011 4.379 0.632 RESID 70 (S): C 175.256 175.256 174.403 0.853 RESID 70 (S): CA 58.455 58.455 59.457 -1.002 RESID 70 (S): CB 63.987 63.987 63.424 0.563 RESID 70 (S): H 9.539 9.539 8.430 1.109 RESID 71 (V): N 115.977 115.977 118.963 -2.986 RESID 71 (V): HA 5.338 5.338 4.929 0.409 RESID 71 (V): C 176.220 176.220 175.016 1.204 RESID 71 (V): CA 58.655 58.655 59.429 -0.774 RESID 71 (V): CB 37.422 37.422 35.196 2.226 RESID 71 (V): H 8.502 8.502 7.828 0.674 RESID 72 (C): N 120.794 120.794 118.783 2.011 RESID 72 (C): HA 5.025 5.025 5.551 -0.526 RESID 72 (C): C 174.142 174.142 174.574 -0.432 RESID 72 (C): CA 54.465 54.465 57.880 -3.414 RESID 72 (C): CB 38.458 38.458 28.995 9.463 RESID 72 (C): H 8.557 8.557 8.095 0.462 RESID 73 (A): N 130.318 130.318 125.720 4.598 RESID 73 (A): HA 4.460 4.460 4.774 -0.314 RESID 73 (A): CA 49.597 49.597 49.512 0.085 RESID 73 (A): CB 21.534 21.534 20.306 1.228 RESID 73 (A): H 9.629 9.629 8.784 0.845 RESID 74 (P): HA 4.500 4.500 4.500 0.000 RESID 74 (P): C 176.504 176.504 176.707 -0.203 RESID 74 (P): CA 63.219 63.219 61.945 1.274 RESID 74 (P): CB 31.903 31.903 32.332 -0.429 RESID 75 (I): N 122.019 122.019 115.028 6.991 RESID 75 (I): HA 3.944 3.944 4.257 -0.313 RESID 75 (I): C 175.793 175.793 176.411 -0.618 RESID 75 (I): CA 62.346 62.346 61.449 0.897 RESID 75 (I): CB 38.969 38.969 37.948 1.021 RESID 75 (I): H 7.769 7.769 8.073 -0.304 N HA C CA CB H RESID 3 (E): 1.807 -0.121 -0.120 0.289 -0.256 0.065 RESID 4 (C): 3.794 0.046 -1.077 ----- 11.859 -0.135 RESID 5 (I): 0.069 -0.212 -2.232 0.370 0.925 0.888 RESID 6 (R): -1.624 -0.323 -1.786 -0.110 1.176 -0.894 RESID 7 (K): -6.928 -0.666 -1.454 1.508 -0.204 -0.826 RESID 8 (W): -8.071 -0.044 -0.054 -0.055 0.669 0.921 RESID 9 (L): 0.105 -0.208 0.816 ----- -1.881 -0.220 RESID 10 (S): -1.687 -0.102 ----- ----- 0.443 0.020 RESID 11 (C): 0.791 -0.039 ----- ----- 15.508 -0.080 RESID 12 (V): ----- -0.181 ----- -0.500 ----- -0.118 RESID 15 (K): -2.094 0.378 -0.194 0.852 0.385 -0.555 RESID 16 (N): -0.368 0.540 1.277 -2.003 0.799 0.073 RESID 17 (D): -0.865 0.073 1.008 ----- 0.281 -0.149 RESID 18 (C): 1.596 0.737 1.578 ----- 11.464 1.105 RESID 19 (C): 7.925 0.041 -1.127 -3.664 10.937 0.997 RESID 20 (E): -4.280 -0.448 -0.391 1.580 0.198 -0.706 RESID 21 (G): 0.248 ----- -0.093 -0.859 ----- 0.189 RESID 22 (L): 1.440 -0.024 -0.578 -0.491 -1.762 0.507 RESID 23 (E): 0.229 0.140 -0.694 -1.351 -0.184 0.890 RESID 24 (C): 0.761 -0.176 ----- ----- 14.001 0.001 RESID 25 (Y): 7.743 -0.124 0.074 ----- 3.134 0.722 RESID 26 (K): 5.435 0.006 -1.366 0.681 -0.139 -0.181 RESID 27 (R): 2.015 0.069 -1.509 0.780 0.628 -0.831 RESID 28 (R): 0.934 -0.432 0.304 0.567 -0.709 -0.132 RESID 29 (H): 1.347 -0.506 0.225 0.598 -1.935 1.060 RESID 30 (S): -2.637 -0.212 0.481 0.344 -1.254 -0.068 RESID 31 (F): -1.590 0.179 ----- ----- 0.806 -0.607 RESID 32 (E): ----- 0.387 ----- ----- 0.142 ----- RESID 33 (V): 5.896 0.441 1.072 -0.556 2.109 0.377 RESID 34 (C): 0.543 0.625 -0.115 -5.010 14.944 -0.742 RESID 35 (V): 4.766 0.272 ----- 0.427 -0.305 0.771 RESID 36 (P): ----- -0.129 -0.252 0.973 0.455 ----- RESID 37 (I): -1.956 -0.148 ----- 0.105 1.820 0.125 RESID 38 (P): ----- -0.188 0.251 0.543 -0.278 ----- RESID 39 (G): 0.515 ----- -0.362 0.212 ----- 0.362 RESID 40 (F): 0.729 -0.125 0.004 0.438 -0.189 0.214 RESID 41 (C): -0.527 -0.016 -0.097 -1.433 13.394 -0.275 RESID 42 (L): 0.658 -0.591 -2.433 0.736 -1.361 0.572 RESID 43 (V): 0.249 -0.608 -2.178 -0.266 -1.284 -0.892 RESID 44 (K): 0.813 -0.815 1.228 1.302 0.067 -1.066 RESID 45 (W): -1.060 -0.346 0.149 1.611 -2.096 1.810 RESID 46 (K): 0.123 -0.417 0.835 0.459 -2.201 0.491 RESID 47 (Q): 0.759 0.504 0.293 ----- -0.364 -0.124 RESID 48 (C): -5.298 0.111 -1.647 ----- 14.977 -0.082 RESID 49 (D): -1.549 0.042 0.373 0.475 -0.078 0.276 RESID 50 (G): 0.314 ----- -1.280 0.408 ----- 0.309 RESID 51 (R): 0.745 0.038 0.171 0.102 1.190 0.239 RESID 52 (E): -0.815 0.004 1.879 2.583 -0.330 0.288 RESID 53 (R): 1.468 -0.025 1.800 -0.294 -0.731 0.683 RESID 54 (D): -2.576 0.002 1.646 ----- -3.043 -0.028 RESID 55 (C): 0.677 0.817 0.359 -4.970 11.170 0.647 RESID 56 (C): 1.145 0.027 -3.623 -5.395 12.688 0.927 RESID 57 (A): -4.071 -0.054 -0.011 0.573 0.029 -0.459 RESID 58 (G): -1.385 ----- -0.609 0.010 ----- 0.132 RESID 59 (L): -1.322 0.415 -0.621 -2.239 0.990 0.565 RESID 60 (E): 3.518 0.185 -0.661 ----- 0.393 1.071 RESID 61 (C): -0.397 0.428 -1.491 ----- 14.096 0.051 RESID 62 (W): 4.725 0.292 -0.460 1.232 -0.007 0.923 RESID 63 (K): 0.596 -0.006 -0.133 0.516 0.113 -0.167 RESID 64 (R): 0.969 -0.338 0.847 0.487 0.618 -0.213 RESID 65 (S): -3.729 -0.372 0.084 1.089 -0.803 -0.065 RESID 66 (G): -2.550 ----- -0.201 0.990 ----- 0.292 RESID 67 (N): -0.166 -0.164 -0.649 -2.169 -0.811 -0.263 RESID 68 (K): 0.877 -0.086 0.948 1.022 0.671 0.121 RESID 69 (S): -0.233 0.220 -0.819 -0.927 0.772 -0.241 RESID 70 (S): 4.926 0.632 0.853 -1.002 0.563 1.109 RESID 71 (V): -2.986 0.409 1.204 -0.774 2.226 0.674 RESID 72 (C): 2.011 -0.526 -0.432 -3.414 9.463 0.462 RESID 73 (A): 4.598 -0.314 ----- 0.085 1.228 0.845 RESID 74 (P): ----- 0.000 -0.203 1.274 -0.429 ----- RESID 75 (I): 6.991 -0.313 -0.618 0.897 1.021 -0.304 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 66 Average Difference: -0.365 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 77 Average Difference: -0.020 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 63 Average Difference: 0.177 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 56 Average Difference: 0.203 +/- 1.667 ppm DATA CS_STAT_INFO CB RMS: 5.642 ppm Count: 66 Average Difference: -2.363 +/- 5.162 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 67 Average Difference: -0.169 +/- 0.592 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.879 -0.168 RESID 2 (N): C 174.785 174.785 175.113 -0.328 RESID 2 (N): CB 38.820 38.820 39.327 -0.507 RESID 3 (E): N 121.744 121.744 119.290 2.454 RESID 3 (E): HA 4.348 4.348 4.370 -0.022 RESID 3 (E): C 176.060 176.060 175.789 0.271 RESID 3 (E): CA 56.267 56.267 56.562 -0.296 RESID 3 (E): CB 30.187 30.187 30.480 -0.293 RESID 3 (E): H 8.470 8.470 8.520 -0.050 RESID 4 (C): N 119.765 119.765 116.724 3.041 RESID 4 (C): HA 4.797 4.797 4.775 0.022 RESID 4 (C): C 173.263 173.263 174.740 -1.477 RESID 4 (C): CB 42.301 42.301 29.987 12.314 RESID 4 (C): H 8.317 8.317 8.420 -0.103 RESID 5 (I): N 122.940 122.940 123.680 -0.740 RESID 5 (I): HA 3.888 3.888 4.137 -0.249 RESID 5 (I): C 173.890 173.890 176.167 -2.277 RESID 5 (I): CA 62.516 62.516 61.697 0.819 RESID 5 (I): CB 39.280 39.280 38.455 0.825 RESID 5 (I): H 8.912 8.912 8.117 0.795 RESID 6 (R): N 125.981 125.981 127.016 -1.035 RESID 6 (R): HA 3.862 3.862 4.119 -0.257 RESID 6 (R): C 174.259 174.259 176.158 -1.899 RESID 6 (R): CA 56.018 56.018 56.679 -0.661 RESID 6 (R): CB 31.777 31.777 30.706 1.071 RESID 6 (R): H 7.528 7.528 8.441 -0.913 RESID 7 (K): N 116.267 116.267 122.065 -5.798 RESID 7 (K): HA 3.286 3.286 4.117 -0.831 RESID 7 (K): C 175.417 175.417 176.469 -1.052 RESID 7 (K): CA 58.323 58.323 56.596 1.726 RESID 7 (K): CB 32.671 32.671 32.980 -0.309 RESID 7 (K): H 7.558 7.558 8.316 -0.758 RESID 8 (W): N 115.300 115.300 123.793 -8.493 RESID 8 (W): HA 4.260 4.260 4.387 -0.127 RESID 8 (W): C 175.069 175.069 175.313 -0.244 RESID 8 (W): CA 58.008 58.008 58.384 -0.376 RESID 8 (W): CB 27.687 27.687 26.790 0.897 RESID 8 (W): H 9.357 9.357 8.491 0.866 RESID 9 (L): N 120.240 120.240 119.940 0.300 RESID 9 (L): HA 4.697 4.697 4.827 -0.130 RESID 9 (L): C 176.636 176.636 175.731 0.905 RESID 9 (L): CB 42.248 42.248 43.803 -1.555 RESID 9 (L): H 7.701 7.701 8.172 -0.471 RESID 10 (S): N 110.077 110.077 111.125 -1.048 RESID 10 (S): HA 4.704 4.704 4.935 -0.231 RESID 10 (S): CB 64.064 64.064 63.159 0.905 RESID 10 (S): H 8.148 8.148 7.994 0.154 RESID 11 (C): N 121.141 121.141 119.517 1.624 RESID 11 (C): HA 4.870 4.870 4.962 -0.092 RESID 11 (C): CB 44.031 44.031 28.887 15.143 RESID 11 (C): H 8.580 8.580 8.951 -0.371 RESID 12 (V): HA 3.565 3.565 3.754 -0.189 RESID 12 (V): CA 65.197 65.197 65.355 -0.158 RESID 12 (V): H 7.776 7.776 7.263 0.513 RESID 15 (K): N 117.195 117.195 122.915 -5.720 RESID 15 (K): HA 4.359 4.359 4.046 0.313 RESID 15 (K): C 177.505 177.505 177.103 0.402 RESID 15 (K): CA 59.442 59.442 58.843 0.600 RESID 15 (K): CB 32.571 32.571 31.731 0.840 RESID 15 (K): H 7.936 7.936 8.194 -0.258 RESID 16 (N): N 115.005 115.005 115.135 -0.130 RESID 16 (N): HA 5.075 5.075 4.637 0.438 RESID 16 (N): C 176.707 176.707 175.123 1.584 RESID 16 (N): CA 53.010 53.010 54.635 -1.625 RESID 16 (N): CB 39.169 39.169 38.440 0.729 RESID 16 (N): H 8.644 8.644 8.562 0.082 RESID 17 (D): N 118.040 118.040 118.603 -0.563 RESID 17 (D): HA 4.863 4.863 4.884 -0.021 RESID 17 (D): C 176.756 176.756 175.473 1.283 RESID 17 (D): CB 41.010 41.010 40.823 0.187 RESID 17 (D): H 7.592 7.592 7.886 -0.294 RESID 18 (C): N 119.499 119.499 118.219 1.280 RESID 18 (C): HA 4.900 4.900 4.163 0.737 RESID 18 (C): C 176.186 176.186 174.674 1.512 RESID 18 (C): CB 38.887 38.887 27.468 11.419 RESID 18 (C): H 8.729 8.729 7.824 0.904 RESID 19 (C): N 120.655 120.655 112.593 8.062 RESID 19 (C): HA 4.415 4.415 4.388 0.027 RESID 19 (C): C 171.719 171.719 172.715 -0.996 RESID 19 (C): CA 54.569 54.569 58.081 -3.512 RESID 19 (C): CB 40.917 40.917 29.753 11.164 RESID 19 (C): H 9.086 9.086 8.171 0.915 RESID 20 (E): N 118.445 118.445 123.549 -5.104 RESID 20 (E): HA 3.931 3.931 4.274 -0.343 RESID 20 (E): C 176.509 176.509 176.674 -0.165 RESID 20 (E): CA 57.820 57.820 57.059 0.761 RESID 20 (E): CB 29.903 29.903 29.616 0.287 RESID 20 (E): H 8.155 8.155 8.874 -0.719 RESID 21 (G): N 113.662 113.662 113.614 0.048 RESID 21 (G): C 172.614 172.614 172.929 -0.315 RESID 21 (G): CA 43.531 43.531 44.230 -0.699 RESID 21 (G): H 8.719 8.719 8.460 0.259 RESID 22 (L): N 120.372 120.372 118.428 1.944 RESID 22 (L): HA 5.081 5.081 5.240 -0.159 RESID 22 (L): C 174.927 174.927 175.872 -0.945 RESID 22 (L): CA 52.450 52.450 53.188 -0.738 RESID 22 (L): CB 44.511 44.511 45.766 -1.255 RESID 22 (L): H 7.641 7.641 7.147 0.494 RESID 23 (E): N 117.193 117.193 119.134 -1.941 RESID 23 (E): HA 4.708 4.708 4.662 0.046 RESID 23 (E): C 173.821 173.821 174.388 -0.567 RESID 23 (E): CA 53.332 53.332 54.511 -1.179 RESID 23 (E): CB 32.486 32.486 34.741 -2.255 RESID 23 (E): H 9.299 9.299 8.767 0.532 RESID 24 (C): N 123.260 123.260 121.082 2.178 RESID 24 (C): HA 4.801 4.801 4.673 0.128 RESID 24 (C): CB 40.295 40.295 26.104 14.191 RESID 24 (C): H 8.953 8.953 8.698 0.255 RESID 25 (Y): N 134.523 134.523 129.984 4.539 RESID 25 (Y): HA 4.813 4.813 4.595 0.218 RESID 25 (Y): C 173.768 173.768 174.342 -0.574 RESID 25 (Y): CB 43.346 43.346 41.808 1.538 RESID 25 (Y): H 9.338 9.338 7.974 1.364 RESID 26 (K): N 127.496 127.496 122.825 4.671 RESID 26 (K): HA 4.096 4.096 4.521 -0.425 RESID 26 (K): C 174.360 174.360 175.185 -0.825 RESID 26 (K): CA 55.938 55.938 54.705 1.233 RESID 26 (K): CB 32.667 32.667 33.092 -0.425 RESID 26 (K): H 8.176 8.176 7.249 0.927 RESID 27 (R): N 125.899 125.899 124.453 1.446 RESID 27 (R): HA 4.225 4.225 4.485 -0.260 RESID 27 (R): C 174.385 174.385 176.740 -2.355 RESID 27 (R): CA 55.989 55.989 55.265 0.724 RESID 27 (R): CB 32.009 32.009 32.010 -0.001 RESID 27 (R): H 7.493 7.493 8.905 -1.412 RESID 28 (R): N 121.214 121.214 121.407 -0.193 RESID 28 (R): HA 3.912 3.912 4.049 -0.137 RESID 28 (R): C 176.613 176.613 177.196 -0.583 RESID 28 (R): CA 57.614 57.614 58.471 -0.857 RESID 28 (R): CB 29.675 29.675 30.321 -0.646 RESID 28 (R): H 8.519 8.519 8.695 -0.176 RESID 29 (H): N 116.413 116.413 114.215 2.198 RESID 29 (H): HA 4.480 4.480 4.669 -0.189 RESID 29 (H): C 174.166 174.166 175.060 -0.894 RESID 29 (H): CA 56.020 56.020 56.147 -0.127 RESID 29 (H): CB 28.134 28.134 31.046 -2.912 RESID 29 (H): H 8.771 8.771 8.198 0.573 RESID 30 (S): N 113.403 113.403 116.770 -3.367 RESID 30 (S): HA 4.469 4.469 4.249 0.220 RESID 30 (S): C 173.332 173.332 174.563 -1.231 RESID 30 (S): CA 57.257 57.257 57.992 -0.735 RESID 30 (S): CB 63.559 63.559 63.807 -0.249 RESID 30 (S): H 7.826 7.826 7.828 -0.002 RESID 31 (F): N 118.662 118.662 121.538 -2.876 RESID 31 (F): HA 4.793 4.793 4.546 0.247 RESID 31 (F): CB 40.312 40.312 39.377 0.935 RESID 31 (F): H 7.801 7.801 7.840 -0.039 RESID 32 (E): HA 4.610 4.610 4.424 0.186 RESID 32 (E): CB 30.289 30.289 29.686 0.603 RESID 33 (V): N 121.027 121.027 115.872 5.155 RESID 33 (V): HA 5.101 5.101 4.654 0.447 RESID 33 (V): C 175.754 175.754 174.602 1.152 RESID 33 (V): CA 58.545 58.545 59.472 -0.927 RESID 33 (V): CB 37.464 37.464 35.602 1.862 RESID 33 (V): H 8.581 8.581 8.098 0.483 RESID 34 (C): N 119.365 119.365 120.052 -0.687 RESID 34 (C): HA 5.064 5.064 5.041 0.023 RESID 34 (C): C 174.853 174.853 174.564 0.289 RESID 34 (C): CA 54.695 54.695 59.762 -5.067 RESID 34 (C): CB 39.974 39.974 25.900 14.074 RESID 34 (C): H 7.968 7.968 8.745 -0.777 RESID 35 (V): N 122.141 122.141 116.309 5.832 RESID 35 (V): HA 4.468 4.468 4.024 0.444 RESID 35 (V): CA 58.030 58.030 57.545 0.485 RESID 35 (V): CB 33.216 33.216 33.527 -0.311 RESID 35 (V): H 9.611 9.611 8.820 0.791 RESID 36 (P): HA 4.398 4.398 4.689 -0.291 RESID 36 (P): C 176.509 176.509 176.631 -0.122 RESID 36 (P): CA 63.320 63.320 62.186 1.134 RESID 36 (P): CB 32.112 32.112 32.020 0.092 RESID 37 (I): N 125.294 125.294 125.945 -0.651 RESID 37 (I): HA 4.131 4.131 4.485 -0.354 RESID 37 (I): CA 59.790 59.790 58.981 0.809 RESID 37 (I): CB 39.566 39.566 38.142 1.424 RESID 37 (I): H 7.927 7.927 7.880 0.047 RESID 38 (P): HA 4.337 4.337 4.553 -0.216 RESID 38 (P): C 177.800 177.800 177.550 0.250 RESID 38 (P): CA 64.094 64.094 63.606 0.488 RESID 38 (P): CB 31.731 31.731 31.933 -0.202 RESID 39 (G): N 112.745 112.745 112.593 0.152 RESID 39 (G): C 174.463 174.463 174.842 -0.379 RESID 39 (G): CA 45.463 45.463 45.156 0.307 RESID 39 (G): H 8.843 8.843 8.502 0.341 RESID 40 (F): N 120.803 120.803 120.144 0.659 RESID 40 (F): HA 4.321 4.321 4.473 -0.152 RESID 40 (F): C 174.706 174.706 175.014 -0.308 RESID 40 (F): CA 59.668 59.668 59.273 0.395 RESID 40 (F): CB 39.815 39.815 39.923 -0.108 RESID 40 (F): H 7.762 7.762 7.574 0.188 RESID 41 (C): N 120.807 120.807 121.877 -1.070 RESID 41 (C): HA 4.574 4.574 4.593 -0.019 RESID 41 (C): C 171.732 171.732 171.689 0.043 RESID 41 (C): CA 53.666 53.666 55.313 -1.647 RESID 41 (C): CB 44.109 44.109 30.663 13.446 RESID 41 (C): H 7.040 7.040 7.380 -0.340 RESID 42 (L): N 119.987 119.987 119.922 0.065 RESID 42 (L): HA 4.272 4.272 4.747 -0.475 RESID 42 (L): C 173.872 173.872 175.943 -2.071 RESID 42 (L): CA 54.003 54.003 52.867 1.136 RESID 42 (L): CB 43.826 43.826 44.653 -0.827 RESID 42 (L): H 8.728 8.728 7.963 0.765 RESID 43 (V): N 115.632 115.632 114.991 0.641 RESID 43 (V): HA 3.808 3.808 4.478 -0.670 RESID 43 (V): C 173.751 173.751 176.068 -2.317 RESID 43 (V): CA 60.258 60.258 60.628 -0.370 RESID 43 (V): CB 32.857 32.857 34.087 -1.230 RESID 43 (V): H 7.192 7.192 8.117 -0.925 RESID 44 (K): N 117.023 117.023 117.752 -0.729 RESID 44 (K): HA 3.230 3.230 4.227 -0.997 RESID 44 (K): C 176.385 176.385 175.638 0.747 RESID 44 (K): CA 58.773 58.773 58.152 0.621 RESID 44 (K): CB 32.031 32.031 32.162 -0.131 RESID 44 (K): H 7.531 7.531 8.699 -1.168 RESID 45 (W): N 117.377 117.377 118.565 -1.188 RESID 45 (W): HA 4.447 4.447 4.796 -0.349 RESID 45 (W): C 175.675 175.675 174.973 0.702 RESID 45 (W): CA 58.021 58.021 56.351 1.670 RESID 45 (W): CB 27.995 27.995 30.732 -2.737 RESID 45 (W): H 9.364 9.364 7.719 1.645 RESID 46 (K): N 119.913 119.913 119.933 -0.020 RESID 46 (K): HA 4.390 4.390 4.761 -0.371 RESID 46 (K): C 176.776 176.776 175.967 0.809 RESID 46 (K): CA 55.161 55.161 54.702 0.459 RESID 46 (K): CB 33.666 33.666 35.088 -1.422 RESID 46 (K): H 7.985 7.985 7.468 0.517 RESID 47 (Q): N 121.031 121.031 120.354 0.677 RESID 47 (Q): HA 4.879 4.879 4.326 0.553 RESID 47 (Q): C 177.118 177.118 176.761 0.357 RESID 47 (Q): CB 28.555 28.555 28.937 -0.382 RESID 47 (Q): H 8.623 8.623 8.765 -0.142 RESID 48 (C): N 115.456 115.456 120.538 -5.082 RESID 48 (C): HA 4.756 4.756 4.680 0.076 RESID 48 (C): C 173.978 173.978 175.591 -1.613 RESID 48 (C): CB 43.989 43.989 28.927 15.062 RESID 48 (C): H 8.365 8.365 8.524 -0.159 RESID 49 (D): N 123.208 123.208 124.133 -0.925 RESID 49 (D): HA 4.448 4.448 4.390 0.058 RESID 49 (D): C 177.773 177.773 177.751 0.022 RESID 49 (D): CA 56.988 56.988 56.832 0.156 RESID 49 (D): CB 41.080 41.080 40.679 0.401 RESID 49 (D): H 7.839 7.839 7.681 0.158 RESID 50 (G): N 115.583 115.583 115.588 -0.005 RESID 50 (G): C 173.522 173.522 175.226 -1.704 RESID 50 (G): CA 46.284 46.284 45.641 0.643 RESID 50 (G): H 9.371 9.371 8.653 0.718 RESID 51 (R): N 122.794 122.794 122.315 0.479 RESID 51 (R): HA 4.658 4.658 4.644 0.014 RESID 51 (R): C 176.977 176.977 176.916 0.061 RESID 51 (R): CA 54.752 54.752 54.562 0.190 RESID 51 (R): CB 31.083 31.083 29.590 1.493 RESID 51 (R): H 8.199 8.199 8.035 0.164 RESID 52 (E): N 117.957 117.957 118.110 -0.153 RESID 52 (E): HA 4.074 4.074 4.099 -0.025 RESID 52 (E): C 178.254 178.254 176.339 1.915 RESID 52 (E): CA 61.230 61.230 58.582 2.648 RESID 52 (E): CB 28.808 28.808 28.865 -0.057 RESID 52 (E): H 8.992 8.992 8.634 0.358 RESID 53 (R): N 116.423 116.423 115.208 1.215 RESID 53 (R): HA 4.564 4.564 4.536 0.028 RESID 53 (R): C 177.327 177.327 175.391 1.936 RESID 53 (R): CA 55.480 55.480 55.854 -0.374 RESID 53 (R): CB 29.265 29.265 30.050 -0.785 RESID 53 (R): H 8.513 8.513 7.812 0.701 RESID 54 (D): N 118.043 118.043 120.910 -2.867 RESID 54 (D): HA 4.815 4.815 4.808 0.007 RESID 54 (D): C 176.941 176.941 175.235 1.706 RESID 54 (D): CB 40.747 40.747 43.711 -2.964 RESID 54 (D): H 7.933 7.933 7.838 0.095 RESID 55 (C): N 118.999 118.999 118.263 0.736 RESID 55 (C): HA 4.977 4.977 4.166 0.811 RESID 55 (C): C 175.757 175.757 175.425 0.332 RESID 55 (C): CA 55.989 55.989 60.962 -4.973 RESID 55 (C): CB 38.434 38.434 27.249 11.185 RESID 55 (C): H 8.222 8.222 7.585 0.637 RESID 56 (C): N 121.139 121.139 120.172 0.967 RESID 56 (C): HA 4.334 4.334 4.316 0.018 RESID 56 (C): C 171.957 171.957 175.584 -3.627 RESID 56 (C): CA 54.491 54.491 59.852 -5.361 RESID 56 (C): CB 41.013 41.013 28.361 12.652 RESID 56 (C): H 8.999 8.999 8.115 0.884 RESID 57 (A): N 120.553 120.553 124.656 -4.103 RESID 57 (A): HA 4.073 4.073 4.127 -0.054 RESID 57 (A): C 178.248 178.248 178.279 -0.031 RESID 57 (A): CA 53.764 53.764 53.243 0.521 RESID 57 (A): CB 18.397 18.397 18.376 0.021 RESID 57 (A): H 8.084 8.084 8.549 -0.465 RESID 58 (G): N 110.247 110.247 111.660 -1.413 RESID 58 (G): C 173.204 173.204 174.011 -0.807 RESID 58 (G): CA 44.758 44.758 44.758 0.000 RESID 58 (G): H 8.713 8.713 8.589 0.124 RESID 59 (L): N 120.155 120.155 121.531 -1.376 RESID 59 (L): HA 4.966 4.966 4.595 0.371 RESID 59 (L): C 175.349 175.349 176.033 -0.684 RESID 59 (L): CA 52.445 52.445 54.660 -2.215 RESID 59 (L): CB 44.484 44.484 43.499 0.985 RESID 59 (L): H 7.901 7.901 7.386 0.515 RESID 60 (E): N 117.726 117.726 114.432 3.294 RESID 60 (E): HA 4.679 4.679 4.501 0.178 RESID 60 (E): C 174.016 174.016 174.639 -0.623 RESID 60 (E): CB 32.595 32.595 32.252 0.344 RESID 60 (E): H 9.145 9.145 8.146 0.999 RESID 61 (C): N 122.299 122.299 122.552 -0.253 RESID 61 (C): HA 4.846 4.846 4.434 0.412 RESID 61 (C): C 173.374 173.374 174.872 -1.498 RESID 61 (C): CB 39.474 39.474 25.425 14.049 RESID 61 (C): H 9.064 9.064 8.993 0.071 RESID 62 (W): N 135.668 135.668 131.060 4.608 RESID 62 (W): HA 4.898 4.898 4.595 0.303 RESID 62 (W): C 174.430 174.430 174.841 -0.411 RESID 62 (W): CA 56.466 56.466 55.127 1.339 RESID 62 (W): CB 30.985 30.985 30.986 -0.001 RESID 62 (W): H 9.434 9.434 8.548 0.886 RESID 63 (K): N 128.624 128.624 128.072 0.552 RESID 63 (K): HA 4.347 4.347 4.343 0.004 RESID 63 (K): C 175.409 175.409 175.599 -0.190 RESID 63 (K): CA 55.621 55.621 55.132 0.489 RESID 63 (K): CB 32.518 32.518 32.286 0.232 RESID 63 (K): H 8.392 8.392 8.580 -0.188 RESID 64 (R): N 125.507 125.507 124.246 1.261 RESID 64 (R): HA 3.935 3.935 4.292 -0.357 RESID 64 (R): C 175.704 175.704 174.756 0.948 RESID 64 (R): CA 55.854 55.854 55.324 0.530 RESID 64 (R): CB 32.496 32.496 31.958 0.538 RESID 64 (R): H 7.877 7.877 8.090 -0.213 RESID 65 (S): N 115.709 115.709 119.585 -3.876 RESID 65 (S): HA 4.306 4.306 4.713 -0.407 RESID 65 (S): C 175.289 175.289 175.170 0.119 RESID 65 (S): CA 58.778 58.778 57.587 1.191 RESID 65 (S): CB 63.667 63.667 64.692 -1.025 RESID 65 (S): H 8.198 8.198 8.310 -0.112 RESID 66 (G): N 110.671 110.671 114.080 -3.409 RESID 66 (G): C 174.634 174.634 174.754 -0.120 RESID 66 (G): CA 46.080 46.080 45.043 1.037 RESID 66 (G): H 8.675 8.675 8.707 -0.032 RESID 67 (N): N 118.608 118.608 117.971 0.637 RESID 67 (N): HA 4.662 4.662 4.910 -0.248 RESID 67 (N): C 175.108 175.108 175.756 -0.648 RESID 67 (N): CA 52.755 52.755 54.161 -1.406 RESID 67 (N): CB 38.500 38.500 39.267 -0.767 RESID 67 (N): H 8.374 8.374 8.307 0.067 RESID 68 (K): N 119.218 119.218 118.590 0.628 RESID 68 (K): HA 4.330 4.330 4.442 -0.112 RESID 68 (K): C 176.405 176.405 175.180 1.225 RESID 68 (K): CA 56.407 56.407 55.357 1.050 RESID 68 (K): CB 33.907 33.907 34.207 -0.300 RESID 68 (K): H 7.816 7.816 7.721 0.095 RESID 69 (S): N 115.165 115.165 115.518 -0.353 RESID 69 (S): HA 4.615 4.615 4.406 0.209 RESID 69 (S): C 174.381 174.381 174.092 0.289 RESID 69 (S): CA 57.773 57.773 58.805 -1.032 RESID 69 (S): CB 64.533 64.533 63.676 0.856 RESID 69 (S): H 8.176 8.176 8.271 -0.095 RESID 70 (S): N 121.583 121.583 115.648 5.935 RESID 70 (S): HA 5.011 5.011 4.359 0.652 RESID 70 (S): C 175.256 175.256 174.412 0.844 RESID 70 (S): CA 58.455 58.455 58.728 -0.273 RESID 70 (S): CB 63.987 63.987 63.291 0.696 RESID 70 (S): H 9.539 9.539 8.307 1.232 RESID 71 (V): N 115.977 115.977 118.227 -2.250 RESID 71 (V): HA 5.338 5.338 4.912 0.426 RESID 71 (V): C 176.220 176.220 175.265 0.955 RESID 71 (V): CA 58.655 58.655 59.213 -0.558 RESID 71 (V): CB 37.422 37.422 35.099 2.324 RESID 71 (V): H 8.502 8.502 7.776 0.726 RESID 72 (C): N 120.794 120.794 118.701 2.093 RESID 72 (C): HA 5.025 5.025 5.559 -0.534 RESID 72 (C): C 174.142 174.142 174.598 -0.456 RESID 72 (C): CA 54.465 54.465 57.988 -3.523 RESID 72 (C): CB 38.458 38.458 29.028 9.430 RESID 72 (C): H 8.557 8.557 8.080 0.477 RESID 73 (A): N 130.318 130.318 125.596 4.722 RESID 73 (A): HA 4.460 4.460 4.805 -0.345 RESID 73 (A): CA 49.597 49.597 49.547 0.050 RESID 73 (A): CB 21.534 21.534 20.273 1.261 RESID 73 (A): H 9.629 9.629 8.800 0.829 RESID 74 (P): HA 4.500 4.500 4.499 0.001 RESID 74 (P): C 176.504 176.504 176.532 -0.028 RESID 74 (P): CA 63.219 63.219 61.984 1.234 RESID 74 (P): CB 31.903 31.903 32.247 -0.344 RESID 75 (I): N 122.019 122.019 114.162 7.857 RESID 75 (I): HA 3.944 3.944 4.284 -0.340 RESID 75 (I): C 175.793 175.793 176.084 -0.291 RESID 75 (I): CA 62.346 62.346 61.626 0.721 RESID 75 (I): CB 38.969 38.969 38.002 0.967 RESID 75 (I): H 7.769 7.769 7.979 -0.210 N HA C CA CB H RESID 3 (E): 2.454 -0.022 0.271 -0.296 -0.293 -0.050 RESID 4 (C): 3.041 0.022 -1.477 ----- 12.314 -0.103 RESID 5 (I): -0.740 -0.249 -2.277 0.819 0.825 0.795 RESID 6 (R): -1.035 -0.257 -1.899 -0.661 1.071 -0.913 RESID 7 (K): -5.798 -0.831 -1.052 1.726 -0.309 -0.758 RESID 8 (W): -8.493 -0.127 -0.244 -0.376 0.897 0.866 RESID 9 (L): 0.300 -0.130 0.905 ----- -1.555 -0.471 RESID 10 (S): -1.048 -0.231 ----- ----- 0.905 0.154 RESID 11 (C): 1.624 -0.092 ----- ----- 15.143 -0.371 RESID 12 (V): ----- -0.189 ----- -0.158 ----- 0.513 RESID 15 (K): -5.720 0.313 0.402 0.600 0.840 -0.258 RESID 16 (N): -0.130 0.438 1.584 -1.625 0.729 0.082 RESID 17 (D): -0.563 -0.021 1.283 ----- 0.187 -0.294 RESID 18 (C): 1.280 0.737 1.512 ----- 11.419 0.904 RESID 19 (C): 8.062 0.027 -0.996 -3.512 11.164 0.915 RESID 20 (E): -5.104 -0.343 -0.165 0.761 0.287 -0.719 RESID 21 (G): 0.048 ----- -0.315 -0.699 ----- 0.259 RESID 22 (L): 1.944 -0.159 -0.945 -0.738 -1.255 0.494 RESID 23 (E): -1.941 0.046 -0.567 -1.179 -2.255 0.532 RESID 24 (C): 2.178 0.128 ----- ----- 14.191 0.255 RESID 25 (Y): 4.539 0.218 -0.574 ----- 1.538 1.364 RESID 26 (K): 4.671 -0.425 -0.825 1.233 -0.425 0.927 RESID 27 (R): 1.446 -0.260 -2.355 0.724 -0.001 -1.412 RESID 28 (R): -0.193 -0.137 -0.583 -0.857 -0.646 -0.176 RESID 29 (H): 2.198 -0.189 -0.894 -0.127 -2.912 0.573 RESID 30 (S): -3.367 0.220 -1.231 -0.735 -0.249 -0.002 RESID 31 (F): -2.876 0.247 ----- ----- 0.935 -0.039 RESID 32 (E): ----- 0.186 ----- ----- 0.603 ----- RESID 33 (V): 5.155 0.447 1.152 -0.927 1.862 0.483 RESID 34 (C): -0.687 0.023 0.289 -5.067 14.074 -0.777 RESID 35 (V): 5.832 0.444 ----- 0.485 -0.311 0.791 RESID 36 (P): ----- -0.291 -0.122 1.134 0.092 ----- RESID 37 (I): -0.651 -0.354 ----- 0.809 1.424 0.047 RESID 38 (P): ----- -0.216 0.250 0.488 -0.202 ----- RESID 39 (G): 0.152 ----- -0.379 0.307 ----- 0.341 RESID 40 (F): 0.659 -0.152 -0.308 0.395 -0.108 0.188 RESID 41 (C): -1.070 -0.019 0.043 -1.647 13.446 -0.340 RESID 42 (L): 0.065 -0.475 -2.071 1.136 -0.827 0.765 RESID 43 (V): 0.641 -0.670 -2.317 -0.370 -1.230 -0.925 RESID 44 (K): -0.729 -0.997 0.747 0.621 -0.131 -1.168 RESID 45 (W): -1.188 -0.349 0.702 1.670 -2.737 1.645 RESID 46 (K): -0.020 -0.371 0.809 0.459 -1.422 0.517 RESID 47 (Q): 0.677 0.553 0.357 ----- -0.382 -0.142 RESID 48 (C): -5.082 0.076 -1.613 ----- 15.062 -0.159 RESID 49 (D): -0.925 0.058 0.022 0.156 0.401 0.158 RESID 50 (G): -0.005 ----- -1.704 0.643 ----- 0.718 RESID 51 (R): 0.479 0.014 0.061 0.190 1.493 0.164 RESID 52 (E): -0.153 -0.025 1.915 2.648 -0.057 0.358 RESID 53 (R): 1.215 0.028 1.936 -0.374 -0.785 0.701 RESID 54 (D): -2.867 0.007 1.706 ----- -2.964 0.095 RESID 55 (C): 0.736 0.811 0.332 -4.973 11.185 0.637 RESID 56 (C): 0.967 0.018 -3.627 -5.361 12.652 0.884 RESID 57 (A): -4.103 -0.054 -0.031 0.521 0.021 -0.465 RESID 58 (G): -1.413 ----- -0.807 0.000 ----- 0.124 RESID 59 (L): -1.376 0.371 -0.684 -2.215 0.985 0.515 RESID 60 (E): 3.294 0.178 -0.623 ----- 0.344 0.999 RESID 61 (C): -0.253 0.412 -1.498 ----- 14.049 0.071 RESID 62 (W): 4.608 0.303 -0.411 1.339 -0.001 0.886 RESID 63 (K): 0.552 0.004 -0.190 0.489 0.232 -0.188 RESID 64 (R): 1.261 -0.357 0.948 0.530 0.538 -0.213 RESID 65 (S): -3.876 -0.407 0.119 1.191 -1.025 -0.112 RESID 66 (G): -3.409 ----- -0.120 1.037 ----- -0.032 RESID 67 (N): 0.637 -0.248 -0.648 -1.406 -0.767 0.067 RESID 68 (K): 0.628 -0.112 1.225 1.050 -0.300 0.095 RESID 69 (S): -0.353 0.209 0.289 -1.032 0.856 -0.095 RESID 70 (S): 5.935 0.652 0.844 -0.273 0.696 1.232 RESID 71 (V): -2.250 0.426 0.955 -0.558 2.324 0.726 RESID 72 (C): 2.093 -0.534 -0.456 -3.523 9.430 0.477 RESID 73 (A): 4.722 -0.345 ----- 0.050 1.261 0.829 RESID 74 (P): ----- 0.001 -0.028 1.234 -0.344 ----- RESID 75 (I): 7.857 -0.340 -0.291 0.721 0.967 -0.210 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 66 Average Difference: -0.220 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 77 Average Difference: 0.004 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 63 Average Difference: 0.222 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 56 Average Difference: 0.241 +/- 1.649 ppm DATA CS_STAT_INFO CB RMS: 5.618 ppm Count: 66 Average Difference: -2.310 +/- 5.161 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 67 Average Difference: -0.190 +/- 0.608 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.794 -0.083 RESID 2 (N): C 174.785 174.785 174.904 -0.119 RESID 2 (N): CB 38.820 38.820 39.015 -0.195 RESID 3 (E): N 121.744 121.744 121.894 -0.150 RESID 3 (E): HA 4.348 4.348 4.592 -0.244 RESID 3 (E): C 176.060 176.060 176.154 -0.094 RESID 3 (E): CA 56.267 56.267 56.113 0.154 RESID 3 (E): CB 30.187 30.187 31.270 -1.083 RESID 3 (E): H 8.470 8.470 8.699 -0.229 RESID 4 (C): N 119.765 119.765 116.435 3.330 RESID 4 (C): HA 4.797 4.797 4.804 -0.007 RESID 4 (C): C 173.263 173.263 174.925 -1.662 RESID 4 (C): CB 42.301 42.301 29.747 12.554 RESID 4 (C): H 8.317 8.317 8.530 -0.213 RESID 5 (I): N 122.940 122.940 123.595 -0.655 RESID 5 (I): HA 3.888 3.888 4.073 -0.185 RESID 5 (I): C 173.890 173.890 175.912 -2.022 RESID 5 (I): CA 62.516 62.516 61.772 0.744 RESID 5 (I): CB 39.280 39.280 38.222 1.058 RESID 5 (I): H 8.912 8.912 8.124 0.788 RESID 6 (R): N 125.981 125.981 127.211 -1.230 RESID 6 (R): HA 3.862 3.862 4.108 -0.246 RESID 6 (R): C 174.259 174.259 176.012 -1.753 RESID 6 (R): CA 56.018 56.018 56.501 -0.483 RESID 6 (R): CB 31.777 31.777 30.622 1.155 RESID 6 (R): H 7.528 7.528 8.428 -0.900 RESID 7 (K): N 116.267 116.267 121.602 -5.335 RESID 7 (K): HA 3.286 3.286 3.960 -0.674 RESID 7 (K): C 175.417 175.417 176.778 -1.361 RESID 7 (K): CA 58.323 58.323 57.178 1.145 RESID 7 (K): CB 32.671 32.671 32.863 -0.192 RESID 7 (K): H 7.558 7.558 8.329 -0.771 RESID 8 (W): N 115.300 115.300 122.827 -7.527 RESID 8 (W): HA 4.260 4.260 4.344 -0.084 RESID 8 (W): C 175.069 175.069 175.405 -0.336 RESID 8 (W): CA 58.008 58.008 58.010 -0.002 RESID 8 (W): CB 27.687 27.687 26.878 0.809 RESID 8 (W): H 9.357 9.357 8.131 1.226 RESID 9 (L): N 120.240 120.240 121.153 -0.913 RESID 9 (L): HA 4.697 4.697 4.696 0.001 RESID 9 (L): C 176.636 176.636 175.961 0.675 RESID 9 (L): CB 42.248 42.248 44.067 -1.819 RESID 9 (L): H 7.701 7.701 8.049 -0.348 RESID 10 (S): N 110.077 110.077 109.744 0.333 RESID 10 (S): HA 4.704 4.704 4.709 -0.005 RESID 10 (S): CB 64.064 64.064 63.018 1.046 RESID 10 (S): H 8.148 8.148 8.060 0.088 RESID 11 (C): N 121.141 121.141 124.546 -3.405 RESID 11 (C): HA 4.870 4.870 4.635 0.235 RESID 11 (C): CB 44.031 44.031 26.414 17.617 RESID 11 (C): H 8.580 8.580 8.865 -0.285 RESID 12 (V): HA 3.565 3.565 3.750 -0.185 RESID 12 (V): CA 65.197 65.197 64.858 0.339 RESID 12 (V): H 7.776 7.776 7.769 0.007 RESID 15 (K): N 117.195 117.195 124.905 -7.710 RESID 15 (K): HA 4.359 4.359 4.154 0.205 RESID 15 (K): C 177.505 177.505 178.263 -0.758 RESID 15 (K): CA 59.442 59.442 58.863 0.579 RESID 15 (K): CB 32.571 32.571 32.531 0.040 RESID 15 (K): H 7.936 7.936 8.733 -0.797 RESID 16 (N): N 115.005 115.005 117.566 -2.561 RESID 16 (N): HA 5.075 5.075 4.519 0.556 RESID 16 (N): C 176.707 176.707 175.477 1.230 RESID 16 (N): CA 53.010 53.010 55.104 -2.094 RESID 16 (N): CB 39.169 39.169 37.662 1.507 RESID 16 (N): H 8.644 8.644 8.424 0.221 RESID 17 (D): N 118.040 118.040 118.340 -0.300 RESID 17 (D): HA 4.863 4.863 4.755 0.108 RESID 17 (D): C 176.756 176.756 175.781 0.975 RESID 17 (D): CB 41.010 41.010 40.426 0.584 RESID 17 (D): H 7.592 7.592 7.692 -0.100 RESID 18 (C): N 119.499 119.499 118.143 1.356 RESID 18 (C): HA 4.900 4.900 4.273 0.627 RESID 18 (C): C 176.186 176.186 174.457 1.729 RESID 18 (C): CB 38.887 38.887 27.593 11.293 RESID 18 (C): H 8.729 8.729 7.677 1.052 RESID 19 (C): N 120.655 120.655 112.481 8.174 RESID 19 (C): HA 4.415 4.415 4.367 0.048 RESID 19 (C): C 171.719 171.719 172.858 -1.139 RESID 19 (C): CA 54.569 54.569 58.017 -3.447 RESID 19 (C): CB 40.917 40.917 29.842 11.075 RESID 19 (C): H 9.086 9.086 8.015 1.071 RESID 20 (E): N 118.445 118.445 123.080 -4.635 RESID 20 (E): HA 3.931 3.931 4.342 -0.411 RESID 20 (E): C 176.509 176.509 176.379 0.130 RESID 20 (E): CA 57.820 57.820 56.556 1.264 RESID 20 (E): CB 29.903 29.903 29.856 0.047 RESID 20 (E): H 8.155 8.155 8.881 -0.726 RESID 21 (G): N 113.662 113.662 112.996 0.666 RESID 21 (G): C 172.614 172.614 172.717 -0.103 RESID 21 (G): CA 43.531 43.531 44.277 -0.746 RESID 21 (G): H 8.719 8.719 8.487 0.232 RESID 22 (L): N 120.372 120.372 118.421 1.951 RESID 22 (L): HA 5.081 5.081 5.136 -0.055 RESID 22 (L): C 174.927 174.927 175.781 -0.854 RESID 22 (L): CA 52.450 52.450 52.670 -0.220 RESID 22 (L): CB 44.511 44.511 45.798 -1.287 RESID 22 (L): H 7.641 7.641 7.225 0.416 RESID 23 (E): N 117.193 117.193 118.670 -1.477 RESID 23 (E): HA 4.708 4.708 4.556 0.152 RESID 23 (E): C 173.821 173.821 174.924 -1.103 RESID 23 (E): CA 53.332 53.332 54.839 -1.507 RESID 23 (E): CB 32.486 32.486 34.288 -1.802 RESID 23 (E): H 9.299 9.299 8.430 0.869 RESID 24 (C): N 123.260 123.260 127.119 -3.859 RESID 24 (C): HA 4.801 4.801 4.368 0.433 RESID 24 (C): CB 40.295 40.295 25.521 14.774 RESID 24 (C): H 8.953 8.953 8.836 0.117 RESID 25 (Y): N 134.523 134.523 130.031 4.492 RESID 25 (Y): HA 4.813 4.813 4.623 0.190 RESID 25 (Y): C 173.768 173.768 174.435 -0.667 RESID 25 (Y): CB 43.346 43.346 42.262 1.084 RESID 25 (Y): H 9.338 9.338 8.581 0.757 RESID 26 (K): N 127.496 127.496 124.434 3.062 RESID 26 (K): HA 4.096 4.096 4.375 -0.279 RESID 26 (K): C 174.360 174.360 175.163 -0.803 RESID 26 (K): CA 55.938 55.938 54.661 1.277 RESID 26 (K): CB 32.667 32.667 32.483 0.184 RESID 26 (K): H 8.176 8.176 7.385 0.791 RESID 27 (R): N 125.899 125.899 124.159 1.740 RESID 27 (R): HA 4.225 4.225 4.374 -0.149 RESID 27 (R): C 174.385 174.385 177.058 -2.673 RESID 27 (R): CA 55.989 55.989 57.006 -1.017 RESID 27 (R): CB 32.009 32.009 30.527 1.482 RESID 27 (R): H 7.493 7.493 8.320 -0.827 RESID 28 (R): N 121.214 121.214 120.751 0.463 RESID 28 (R): HA 3.912 3.912 4.119 -0.207 RESID 28 (R): C 176.613 176.613 176.737 -0.124 RESID 28 (R): CA 57.614 57.614 58.064 -0.450 RESID 28 (R): CB 29.675 29.675 30.816 -1.141 RESID 28 (R): H 8.519 8.519 8.531 -0.012 RESID 29 (H): N 116.413 116.413 116.118 0.295 RESID 29 (H): HA 4.480 4.480 4.826 -0.346 RESID 29 (H): C 174.166 174.166 174.756 -0.590 RESID 29 (H): CA 56.020 56.020 56.276 -0.257 RESID 29 (H): CB 28.134 28.134 30.223 -2.089 RESID 29 (H): H 8.771 8.771 8.465 0.306 RESID 30 (S): N 113.403 113.403 115.635 -2.232 RESID 30 (S): HA 4.469 4.469 4.718 -0.249 RESID 30 (S): C 173.332 173.332 173.239 0.093 RESID 30 (S): CA 57.257 57.257 58.407 -1.150 RESID 30 (S): CB 63.559 63.559 64.475 -0.916 RESID 30 (S): H 7.826 7.826 8.158 -0.332 RESID 31 (F): N 118.662 118.662 116.102 2.560 RESID 31 (F): HA 4.793 4.793 4.715 0.078 RESID 31 (F): CB 40.312 40.312 40.639 -0.327 RESID 31 (F): H 7.801 7.801 7.415 0.386 RESID 32 (E): HA 4.610 4.610 4.547 0.063 RESID 32 (E): CB 30.289 30.289 29.940 0.349 RESID 33 (V): N 121.027 121.027 120.948 0.079 RESID 33 (V): HA 5.101 5.101 4.537 0.564 RESID 33 (V): C 175.754 175.754 175.395 0.359 RESID 33 (V): CA 58.545 58.545 60.985 -2.440 RESID 33 (V): CB 37.464 37.464 36.758 0.706 RESID 33 (V): H 8.581 8.581 8.557 0.024 RESID 34 (C): N 119.365 119.365 123.512 -4.147 RESID 34 (C): HA 5.064 5.064 4.748 0.316 RESID 34 (C): C 174.853 174.853 174.731 0.122 RESID 34 (C): CA 54.695 54.695 59.855 -5.160 RESID 34 (C): CB 39.974 39.974 25.692 14.282 RESID 34 (C): H 7.968 7.968 8.876 -0.908 RESID 35 (V): N 122.141 122.141 117.324 4.817 RESID 35 (V): HA 4.468 4.468 4.086 0.382 RESID 35 (V): CA 58.030 58.030 57.298 0.732 RESID 35 (V): CB 33.216 33.216 32.865 0.351 RESID 35 (V): H 9.611 9.611 8.760 0.851 RESID 36 (P): HA 4.398 4.398 4.582 -0.184 RESID 36 (P): C 176.509 176.509 176.609 -0.100 RESID 36 (P): CA 63.320 63.320 62.282 1.038 RESID 36 (P): CB 32.112 32.112 31.757 0.355 RESID 37 (I): N 125.294 125.294 126.444 -1.150 RESID 37 (I): HA 4.131 4.131 4.322 -0.191 RESID 37 (I): CA 59.790 59.790 59.079 0.711 RESID 37 (I): CB 39.566 39.566 37.757 1.809 RESID 37 (I): H 7.927 7.927 7.847 0.080 RESID 38 (P): HA 4.337 4.337 4.480 -0.143 RESID 38 (P): C 177.800 177.800 177.916 -0.116 RESID 38 (P): CA 64.094 64.094 63.499 0.595 RESID 38 (P): CB 31.731 31.731 31.487 0.244 RESID 39 (G): N 112.745 112.745 112.902 -0.157 RESID 39 (G): C 174.463 174.463 174.143 0.320 RESID 39 (G): CA 45.463 45.463 44.751 0.712 RESID 39 (G): H 8.843 8.843 8.788 0.055 RESID 40 (F): N 120.803 120.803 121.371 -0.568 RESID 40 (F): HA 4.321 4.321 4.429 -0.108 RESID 40 (F): C 174.706 174.706 174.203 0.503 RESID 40 (F): CA 59.668 59.668 58.966 0.702 RESID 40 (F): CB 39.815 39.815 40.152 -0.337 RESID 40 (F): H 7.762 7.762 7.644 0.118 RESID 41 (C): N 120.807 120.807 121.972 -1.165 RESID 41 (C): HA 4.574 4.574 4.774 -0.200 RESID 41 (C): C 171.732 171.732 171.992 -0.260 RESID 41 (C): CA 53.666 53.666 56.148 -2.482 RESID 41 (C): CB 44.109 44.109 30.487 13.622 RESID 41 (C): H 7.040 7.040 7.445 -0.405 RESID 42 (L): N 119.987 119.987 119.054 0.933 RESID 42 (L): HA 4.272 4.272 4.841 -0.569 RESID 42 (L): C 173.872 173.872 176.161 -2.289 RESID 42 (L): CA 54.003 54.003 53.485 0.518 RESID 42 (L): CB 43.826 43.826 45.197 -1.371 RESID 42 (L): H 8.728 8.728 8.128 0.600 RESID 43 (V): N 115.632 115.632 115.607 0.025 RESID 43 (V): HA 3.808 3.808 4.434 -0.626 RESID 43 (V): C 173.751 173.751 175.817 -2.066 RESID 43 (V): CA 60.258 60.258 60.719 -0.462 RESID 43 (V): CB 32.857 32.857 34.005 -1.148 RESID 43 (V): H 7.192 7.192 8.079 -0.887 RESID 44 (K): N 117.023 117.023 117.479 -0.456 RESID 44 (K): HA 3.230 3.230 4.277 -1.047 RESID 44 (K): C 176.385 176.385 175.590 0.795 RESID 44 (K): CA 58.773 58.773 58.466 0.307 RESID 44 (K): CB 32.031 32.031 32.099 -0.068 RESID 44 (K): H 7.531 7.531 8.684 -1.153 RESID 45 (W): N 117.377 117.377 118.638 -1.261 RESID 45 (W): HA 4.447 4.447 4.794 -0.347 RESID 45 (W): C 175.675 175.675 175.005 0.670 RESID 45 (W): CA 58.021 58.021 56.500 1.521 RESID 45 (W): CB 27.995 27.995 30.779 -2.784 RESID 45 (W): H 9.364 9.364 7.770 1.594 RESID 46 (K): N 119.913 119.913 119.948 -0.035 RESID 46 (K): HA 4.390 4.390 4.757 -0.367 RESID 46 (K): C 176.776 176.776 176.008 0.768 RESID 46 (K): CA 55.161 55.161 54.716 0.445 RESID 46 (K): CB 33.666 33.666 34.971 -1.305 RESID 46 (K): H 7.985 7.985 7.477 0.508 RESID 47 (Q): N 121.031 121.031 120.150 0.881 RESID 47 (Q): HA 4.879 4.879 4.323 0.556 RESID 47 (Q): C 177.118 177.118 176.739 0.379 RESID 47 (Q): CB 28.555 28.555 28.997 -0.442 RESID 47 (Q): H 8.623 8.623 8.759 -0.136 RESID 48 (C): N 115.456 115.456 119.265 -3.809 RESID 48 (C): HA 4.756 4.756 4.732 0.024 RESID 48 (C): C 173.978 173.978 175.340 -1.362 RESID 48 (C): CB 43.989 43.989 29.553 14.436 RESID 48 (C): H 8.365 8.365 8.560 -0.195 RESID 49 (D): N 123.208 123.208 123.796 -0.588 RESID 49 (D): HA 4.448 4.448 4.292 0.156 RESID 49 (D): C 177.773 177.773 177.420 0.353 RESID 49 (D): CA 56.988 56.988 55.806 1.182 RESID 49 (D): CB 41.080 41.080 39.958 1.122 RESID 49 (D): H 7.839 7.839 7.608 0.231 RESID 50 (G): N 115.583 115.583 115.012 0.571 RESID 50 (G): C 173.522 173.522 174.837 -1.315 RESID 50 (G): CA 46.284 46.284 45.399 0.885 RESID 50 (G): H 9.371 9.371 9.091 0.280 RESID 51 (R): N 122.794 122.794 122.333 0.461 RESID 51 (R): HA 4.658 4.658 4.636 0.022 RESID 51 (R): C 176.977 176.977 176.906 0.071 RESID 51 (R): CA 54.752 54.752 54.873 -0.121 RESID 51 (R): CB 31.083 31.083 29.799 1.284 RESID 51 (R): H 8.199 8.199 8.045 0.154 RESID 52 (E): N 117.957 117.957 118.394 -0.437 RESID 52 (E): HA 4.074 4.074 4.128 -0.054 RESID 52 (E): C 178.254 178.254 176.484 1.770 RESID 52 (E): CA 61.230 61.230 58.587 2.643 RESID 52 (E): CB 28.808 28.808 29.152 -0.344 RESID 52 (E): H 8.992 8.992 8.631 0.361 RESID 53 (R): N 116.423 116.423 117.047 -0.624 RESID 53 (R): HA 4.564 4.564 4.560 0.004 RESID 53 (R): C 177.327 177.327 175.309 2.018 RESID 53 (R): CA 55.480 55.480 56.030 -0.550 RESID 53 (R): CB 29.265 29.265 30.194 -0.929 RESID 53 (R): H 8.513 8.513 7.972 0.541 RESID 54 (D): N 118.043 118.043 120.078 -2.035 RESID 54 (D): HA 4.815 4.815 4.827 -0.012 RESID 54 (D): C 176.941 176.941 175.302 1.639 RESID 54 (D): CB 40.747 40.747 43.762 -3.015 RESID 54 (D): H 7.933 7.933 8.023 -0.090 RESID 55 (C): N 118.999 118.999 118.470 0.529 RESID 55 (C): HA 4.977 4.977 4.189 0.788 RESID 55 (C): C 175.757 175.757 175.405 0.352 RESID 55 (C): CA 55.989 55.989 61.000 -5.011 RESID 55 (C): CB 38.434 38.434 27.257 11.177 RESID 55 (C): H 8.222 8.222 7.612 0.610 RESID 56 (C): N 121.139 121.139 120.093 1.046 RESID 56 (C): HA 4.334 4.334 4.319 0.015 RESID 56 (C): C 171.957 171.957 175.588 -3.631 RESID 56 (C): CA 54.491 54.491 59.873 -5.382 RESID 56 (C): CB 41.013 41.013 28.327 12.686 RESID 56 (C): H 8.999 8.999 8.105 0.894 RESID 57 (A): N 120.553 120.553 124.539 -3.986 RESID 57 (A): HA 4.073 4.073 4.143 -0.070 RESID 57 (A): C 178.248 178.248 178.331 -0.083 RESID 57 (A): CA 53.764 53.764 53.264 0.500 RESID 57 (A): CB 18.397 18.397 18.460 -0.063 RESID 57 (A): H 8.084 8.084 8.546 -0.462 RESID 58 (G): N 110.247 110.247 111.530 -1.283 RESID 58 (G): C 173.204 173.204 174.015 -0.811 RESID 58 (G): CA 44.758 44.758 44.788 -0.030 RESID 58 (G): H 8.713 8.713 8.589 0.124 RESID 59 (L): N 120.155 120.155 121.439 -1.284 RESID 59 (L): HA 4.966 4.966 4.622 0.344 RESID 59 (L): C 175.349 175.349 176.027 -0.678 RESID 59 (L): CA 52.445 52.445 54.610 -2.165 RESID 59 (L): CB 44.484 44.484 43.561 0.923 RESID 59 (L): H 7.901 7.901 7.375 0.526 RESID 60 (E): N 117.726 117.726 114.460 3.266 RESID 60 (E): HA 4.679 4.679 4.506 0.173 RESID 60 (E): C 174.016 174.016 174.658 -0.642 RESID 60 (E): CB 32.595 32.595 32.265 0.330 RESID 60 (E): H 9.145 9.145 8.152 0.993 RESID 61 (C): N 122.299 122.299 122.644 -0.345 RESID 61 (C): HA 4.846 4.846 4.425 0.421 RESID 61 (C): C 173.374 173.374 174.881 -1.507 RESID 61 (C): CB 39.474 39.474 25.377 14.097 RESID 61 (C): H 9.064 9.064 9.008 0.056 RESID 62 (W): N 135.668 135.668 130.881 4.787 RESID 62 (W): HA 4.898 4.898 4.573 0.325 RESID 62 (W): C 174.430 174.430 174.865 -0.435 RESID 62 (W): CA 56.466 56.466 55.197 1.269 RESID 62 (W): CB 30.985 30.985 30.902 0.083 RESID 62 (W): H 9.434 9.434 8.478 0.956 RESID 63 (K): N 128.624 128.624 128.148 0.476 RESID 63 (K): HA 4.347 4.347 4.336 0.011 RESID 63 (K): C 175.409 175.409 175.578 -0.169 RESID 63 (K): CA 55.621 55.621 55.140 0.481 RESID 63 (K): CB 32.518 32.518 32.271 0.247 RESID 63 (K): H 8.392 8.392 8.562 -0.170 RESID 64 (R): N 125.507 125.507 124.535 0.972 RESID 64 (R): HA 3.935 3.935 4.287 -0.352 RESID 64 (R): C 175.704 175.704 174.798 0.906 RESID 64 (R): CA 55.854 55.854 55.304 0.550 RESID 64 (R): CB 32.496 32.496 31.965 0.531 RESID 64 (R): H 7.877 7.877 8.063 -0.186 RESID 65 (S): N 115.709 115.709 119.451 -3.742 RESID 65 (S): HA 4.306 4.306 4.710 -0.404 RESID 65 (S): C 175.289 175.289 175.164 0.125 RESID 65 (S): CA 58.778 58.778 57.559 1.219 RESID 65 (S): CB 63.667 63.667 64.696 -1.029 RESID 65 (S): H 8.198 8.198 8.294 -0.096 RESID 66 (G): N 110.671 110.671 113.768 -3.097 RESID 66 (G): C 174.634 174.634 174.745 -0.111 RESID 66 (G): CA 46.080 46.080 45.071 1.009 RESID 66 (G): H 8.675 8.675 8.645 0.030 RESID 67 (N): N 118.608 118.608 118.128 0.480 RESID 67 (N): HA 4.662 4.662 4.876 -0.214 RESID 67 (N): C 175.108 175.108 175.693 -0.585 RESID 67 (N): CA 52.755 52.755 54.142 -1.387 RESID 67 (N): CB 38.500 38.500 39.299 -0.799 RESID 67 (N): H 8.374 8.374 8.326 0.048 RESID 68 (K): N 119.218 119.218 118.942 0.276 RESID 68 (K): HA 4.330 4.330 4.430 -0.100 RESID 68 (K): C 176.405 176.405 175.226 1.179 RESID 68 (K): CA 56.407 56.407 55.275 1.132 RESID 68 (K): CB 33.907 33.907 34.408 -0.501 RESID 68 (K): H 7.816 7.816 7.737 0.079 RESID 69 (S): N 115.165 115.165 115.569 -0.404 RESID 69 (S): HA 4.615 4.615 4.407 0.208 RESID 69 (S): C 174.381 174.381 174.199 0.182 RESID 69 (S): CA 57.773 57.773 58.748 -0.975 RESID 69 (S): CB 64.533 64.533 63.748 0.785 RESID 69 (S): H 8.176 8.176 8.306 -0.130 RESID 70 (S): N 121.583 121.583 116.803 4.780 RESID 70 (S): HA 5.011 5.011 4.328 0.683 RESID 70 (S): C 175.256 175.256 174.361 0.895 RESID 70 (S): CA 58.455 58.455 58.741 -0.286 RESID 70 (S): CB 63.987 63.987 62.988 0.999 RESID 70 (S): H 9.539 9.539 8.343 1.196 RESID 71 (V): N 115.977 115.977 118.580 -2.603 RESID 71 (V): HA 5.338 5.338 4.906 0.432 RESID 71 (V): C 176.220 176.220 174.959 1.261 RESID 71 (V): CA 58.655 58.655 58.709 -0.054 RESID 71 (V): CB 37.422 37.422 33.973 3.449 RESID 71 (V): H 8.502 8.502 7.851 0.651 RESID 72 (C): N 120.794 120.794 118.559 2.235 RESID 72 (C): HA 5.025 5.025 5.520 -0.495 RESID 72 (C): C 174.142 174.142 174.482 -0.340 RESID 72 (C): CA 54.465 54.465 57.791 -3.326 RESID 72 (C): CB 38.458 38.458 29.307 9.151 RESID 72 (C): H 8.557 8.557 8.099 0.458 RESID 73 (A): N 130.318 130.318 125.647 4.671 RESID 73 (A): HA 4.460 4.460 4.837 -0.377 RESID 73 (A): CA 49.597 49.597 49.566 0.031 RESID 73 (A): CB 21.534 21.534 20.293 1.241 RESID 73 (A): H 9.629 9.629 8.796 0.833 RESID 74 (P): HA 4.500 4.500 4.566 -0.066 RESID 74 (P): C 176.504 176.504 177.126 -0.622 RESID 74 (P): CA 63.219 63.219 62.232 0.987 RESID 74 (P): CB 31.903 31.903 32.437 -0.534 RESID 75 (I): N 122.019 122.019 113.657 8.362 RESID 75 (I): HA 3.944 3.944 4.275 -0.331 RESID 75 (I): C 175.793 175.793 175.811 -0.018 RESID 75 (I): CA 62.346 62.346 62.256 0.090 RESID 75 (I): CB 38.969 38.969 37.972 0.997 RESID 75 (I): H 7.769 7.769 7.760 0.009 N HA C CA CB H RESID 3 (E): -0.150 -0.244 -0.094 0.154 -1.083 -0.229 RESID 4 (C): 3.330 -0.007 -1.662 ----- 12.554 -0.213 RESID 5 (I): -0.655 -0.185 -2.022 0.744 1.058 0.788 RESID 6 (R): -1.230 -0.246 -1.753 -0.483 1.155 -0.900 RESID 7 (K): -5.335 -0.674 -1.361 1.145 -0.192 -0.771 RESID 8 (W): -7.527 -0.084 -0.336 -0.002 0.809 1.226 RESID 9 (L): -0.913 0.001 0.675 ----- -1.819 -0.348 RESID 10 (S): 0.333 -0.005 ----- ----- 1.046 0.088 RESID 11 (C): -3.405 0.235 ----- ----- 17.617 -0.285 RESID 12 (V): ----- -0.185 ----- 0.339 ----- 0.007 RESID 15 (K): -7.710 0.205 -0.758 0.579 0.040 -0.797 RESID 16 (N): -2.561 0.556 1.230 -2.094 1.507 0.221 RESID 17 (D): -0.300 0.108 0.975 ----- 0.584 -0.100 RESID 18 (C): 1.356 0.627 1.729 ----- 11.293 1.052 RESID 19 (C): 8.174 0.048 -1.139 -3.447 11.075 1.071 RESID 20 (E): -4.635 -0.411 0.130 1.264 0.047 -0.726 RESID 21 (G): 0.666 ----- -0.103 -0.746 ----- 0.232 RESID 22 (L): 1.951 -0.055 -0.854 -0.220 -1.287 0.416 RESID 23 (E): -1.477 0.152 -1.103 -1.507 -1.802 0.869 RESID 24 (C): -3.859 0.433 ----- ----- 14.774 0.117 RESID 25 (Y): 4.492 0.190 -0.667 ----- 1.084 0.757 RESID 26 (K): 3.062 -0.279 -0.803 1.277 0.184 0.791 RESID 27 (R): 1.740 -0.149 -2.673 -1.017 1.482 -0.827 RESID 28 (R): 0.463 -0.207 -0.124 -0.450 -1.141 -0.012 RESID 29 (H): 0.295 -0.346 -0.590 -0.257 -2.089 0.306 RESID 30 (S): -2.232 -0.249 0.093 -1.150 -0.916 -0.332 RESID 31 (F): 2.560 0.078 ----- ----- -0.327 0.386 RESID 32 (E): ----- 0.063 ----- ----- 0.349 ----- RESID 33 (V): 0.079 0.564 0.359 -2.440 0.706 0.024 RESID 34 (C): -4.147 0.316 0.122 -5.160 14.282 -0.908 RESID 35 (V): 4.817 0.382 ----- 0.732 0.351 0.851 RESID 36 (P): ----- -0.184 -0.100 1.038 0.355 ----- RESID 37 (I): -1.150 -0.191 ----- 0.711 1.809 0.080 RESID 38 (P): ----- -0.143 -0.116 0.595 0.244 ----- RESID 39 (G): -0.157 ----- 0.320 0.712 ----- 0.055 RESID 40 (F): -0.568 -0.108 0.503 0.702 -0.337 0.118 RESID 41 (C): -1.165 -0.200 -0.260 -2.482 13.622 -0.405 RESID 42 (L): 0.933 -0.569 -2.289 0.518 -1.371 0.600 RESID 43 (V): 0.025 -0.626 -2.066 -0.462 -1.148 -0.887 RESID 44 (K): -0.456 -1.047 0.795 0.307 -0.068 -1.153 RESID 45 (W): -1.261 -0.347 0.670 1.521 -2.784 1.594 RESID 46 (K): -0.035 -0.367 0.768 0.445 -1.305 0.508 RESID 47 (Q): 0.881 0.556 0.379 ----- -0.442 -0.136 RESID 48 (C): -3.809 0.024 -1.362 ----- 14.436 -0.195 RESID 49 (D): -0.588 0.156 0.353 1.182 1.122 0.231 RESID 50 (G): 0.571 ----- -1.315 0.885 ----- 0.280 RESID 51 (R): 0.461 0.022 0.071 -0.121 1.284 0.154 RESID 52 (E): -0.437 -0.054 1.770 2.643 -0.344 0.361 RESID 53 (R): -0.624 0.004 2.018 -0.550 -0.929 0.541 RESID 54 (D): -2.035 -0.012 1.639 ----- -3.015 -0.090 RESID 55 (C): 0.529 0.788 0.352 -5.011 11.177 0.610 RESID 56 (C): 1.046 0.015 -3.631 -5.382 12.686 0.894 RESID 57 (A): -3.986 -0.070 -0.083 0.500 -0.063 -0.462 RESID 58 (G): -1.283 ----- -0.811 -0.030 ----- 0.124 RESID 59 (L): -1.284 0.344 -0.678 -2.165 0.923 0.526 RESID 60 (E): 3.266 0.173 -0.642 ----- 0.330 0.993 RESID 61 (C): -0.345 0.421 -1.507 ----- 14.097 0.056 RESID 62 (W): 4.787 0.325 -0.435 1.269 0.083 0.956 RESID 63 (K): 0.476 0.011 -0.169 0.481 0.247 -0.170 RESID 64 (R): 0.972 -0.352 0.906 0.550 0.531 -0.186 RESID 65 (S): -3.742 -0.404 0.125 1.219 -1.029 -0.096 RESID 66 (G): -3.097 ----- -0.111 1.009 ----- 0.030 RESID 67 (N): 0.480 -0.214 -0.585 -1.387 -0.799 0.048 RESID 68 (K): 0.276 -0.100 1.179 1.132 -0.501 0.079 RESID 69 (S): -0.404 0.208 0.182 -0.975 0.785 -0.130 RESID 70 (S): 4.780 0.683 0.895 -0.286 0.999 1.196 RESID 71 (V): -2.603 0.432 1.261 -0.054 3.449 0.651 RESID 72 (C): 2.235 -0.495 -0.340 -3.326 9.151 0.458 RESID 73 (A): 4.671 -0.377 ----- 0.031 1.241 0.833 RESID 74 (P): ----- -0.066 -0.622 0.987 -0.534 ----- RESID 75 (I): 8.362 -0.331 -0.018 0.090 0.997 0.009 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 66 Average Difference: 0.108 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 77 Average Difference: -0.023 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 63 Average Difference: 0.219 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.702 ppm Count: 56 Average Difference: 0.294 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 5.746 ppm Count: 66 Average Difference: -2.364 +/- 5.277 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 67 Average Difference: -0.162 +/- 0.589 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.913 -0.202 RESID 2 (N): C 174.785 174.785 174.719 0.066 RESID 2 (N): CB 38.820 38.820 39.584 -0.764 RESID 3 (E): N 121.744 121.744 122.654 -0.910 RESID 3 (E): HA 4.348 4.348 4.321 0.027 RESID 3 (E): C 176.060 176.060 176.343 -0.283 RESID 3 (E): CA 56.267 56.267 56.644 -0.377 RESID 3 (E): CB 30.187 30.187 30.589 -0.402 RESID 3 (E): H 8.470 8.470 8.551 -0.081 RESID 4 (C): N 119.765 119.765 116.407 3.358 RESID 4 (C): HA 4.797 4.797 4.676 0.121 RESID 4 (C): C 173.263 173.263 175.273 -2.010 RESID 4 (C): CB 42.301 42.301 29.580 12.721 RESID 4 (C): H 8.317 8.317 8.424 -0.107 RESID 5 (I): N 122.940 122.940 123.581 -0.641 RESID 5 (I): HA 3.888 3.888 4.027 -0.139 RESID 5 (I): C 173.890 173.890 175.971 -2.081 RESID 5 (I): CA 62.516 62.516 61.843 0.673 RESID 5 (I): CB 39.280 39.280 37.779 1.501 RESID 5 (I): H 8.912 8.912 8.086 0.826 RESID 6 (R): N 125.981 125.981 127.544 -1.563 RESID 6 (R): HA 3.862 3.862 4.092 -0.230 RESID 6 (R): C 174.259 174.259 176.080 -1.821 RESID 6 (R): CA 56.018 56.018 56.737 -0.719 RESID 6 (R): CB 31.777 31.777 30.693 1.084 RESID 6 (R): H 7.528 7.528 8.388 -0.860 RESID 7 (K): N 116.267 116.267 121.986 -5.719 RESID 7 (K): HA 3.286 3.286 3.931 -0.645 RESID 7 (K): C 175.417 175.417 176.830 -1.413 RESID 7 (K): CA 58.323 58.323 57.119 1.204 RESID 7 (K): CB 32.671 32.671 32.929 -0.258 RESID 7 (K): H 7.558 7.558 8.321 -0.763 RESID 8 (W): N 115.300 115.300 122.298 -6.998 RESID 8 (W): HA 4.260 4.260 4.328 -0.068 RESID 8 (W): C 175.069 175.069 175.580 -0.511 RESID 8 (W): CA 58.008 58.008 58.193 -0.185 RESID 8 (W): CB 27.687 27.687 27.147 0.540 RESID 8 (W): H 9.357 9.357 8.180 1.177 RESID 9 (L): N 120.240 120.240 120.919 -0.679 RESID 9 (L): HA 4.697 4.697 4.611 0.086 RESID 9 (L): C 176.636 176.636 176.131 0.505 RESID 9 (L): CB 42.248 42.248 44.151 -1.903 RESID 9 (L): H 7.701 7.701 8.039 -0.338 RESID 10 (S): N 110.077 110.077 109.700 0.377 RESID 10 (S): HA 4.704 4.704 4.671 0.033 RESID 10 (S): CB 64.064 64.064 63.912 0.152 RESID 10 (S): H 8.148 8.148 7.956 0.192 RESID 11 (C): N 121.141 121.141 124.742 -3.601 RESID 11 (C): HA 4.870 4.870 4.833 0.037 RESID 11 (C): CB 44.031 44.031 27.639 16.392 RESID 11 (C): H 8.580 8.580 8.577 0.003 RESID 12 (V): HA 3.565 3.565 3.795 -0.230 RESID 12 (V): CA 65.197 65.197 65.127 0.070 RESID 12 (V): H 7.776 7.776 7.881 -0.105 RESID 15 (K): N 117.195 117.195 122.920 -5.725 RESID 15 (K): HA 4.359 4.359 4.092 0.267 RESID 15 (K): C 177.505 177.505 177.825 -0.320 RESID 15 (K): CA 59.442 59.442 58.328 1.115 RESID 15 (K): CB 32.571 32.571 32.383 0.188 RESID 15 (K): H 7.936 7.936 8.490 -0.554 RESID 16 (N): N 115.005 115.005 117.553 -2.548 RESID 16 (N): HA 5.075 5.075 4.586 0.489 RESID 16 (N): C 176.707 176.707 175.292 1.415 RESID 16 (N): CA 53.010 53.010 55.305 -2.295 RESID 16 (N): CB 39.169 39.169 38.241 0.928 RESID 16 (N): H 8.644 8.644 8.481 0.163 RESID 17 (D): N 118.040 118.040 118.077 -0.037 RESID 17 (D): HA 4.863 4.863 4.883 -0.020 RESID 17 (D): C 176.756 176.756 175.952 0.804 RESID 17 (D): CB 41.010 41.010 40.575 0.435 RESID 17 (D): H 7.592 7.592 7.854 -0.262 RESID 18 (C): N 119.499 119.499 117.118 2.381 RESID 18 (C): HA 4.900 4.900 4.252 0.648 RESID 18 (C): C 176.186 176.186 174.432 1.754 RESID 18 (C): CB 38.887 38.887 27.416 11.471 RESID 18 (C): H 8.729 8.729 7.652 1.077 RESID 19 (C): N 120.655 120.655 112.947 7.708 RESID 19 (C): HA 4.415 4.415 4.391 0.024 RESID 19 (C): C 171.719 171.719 172.799 -1.080 RESID 19 (C): CA 54.569 54.569 58.202 -3.633 RESID 19 (C): CB 40.917 40.917 29.513 11.404 RESID 19 (C): H 9.086 9.086 8.210 0.876 RESID 20 (E): N 118.445 118.445 123.023 -4.578 RESID 20 (E): HA 3.931 3.931 4.337 -0.406 RESID 20 (E): C 176.509 176.509 176.390 0.119 RESID 20 (E): CA 57.820 57.820 56.702 1.118 RESID 20 (E): CB 29.903 29.903 29.894 0.009 RESID 20 (E): H 8.155 8.155 8.882 -0.727 RESID 21 (G): N 113.662 113.662 112.587 1.075 RESID 21 (G): C 172.614 172.614 172.731 -0.117 RESID 21 (G): CA 43.531 43.531 44.273 -0.742 RESID 21 (G): H 8.719 8.719 8.500 0.219 RESID 22 (L): N 120.372 120.372 119.201 1.171 RESID 22 (L): HA 5.081 5.081 5.046 0.035 RESID 22 (L): C 174.927 174.927 175.667 -0.740 RESID 22 (L): CA 52.450 52.450 53.050 -0.600 RESID 22 (L): CB 44.511 44.511 45.475 -0.964 RESID 22 (L): H 7.641 7.641 7.024 0.617 RESID 23 (E): N 117.193 117.193 118.012 -0.819 RESID 23 (E): HA 4.708 4.708 4.690 0.018 RESID 23 (E): C 173.821 173.821 174.353 -0.532 RESID 23 (E): CA 53.332 53.332 54.177 -0.845 RESID 23 (E): CB 32.486 32.486 32.748 -0.262 RESID 23 (E): H 9.299 9.299 8.681 0.618 RESID 24 (C): N 123.260 123.260 119.140 4.120 RESID 24 (C): HA 4.801 4.801 4.488 0.313 RESID 24 (C): CB 40.295 40.295 26.517 13.778 RESID 24 (C): H 8.953 8.953 8.440 0.513 RESID 25 (Y): N 134.523 134.523 128.652 5.871 RESID 25 (Y): HA 4.813 4.813 4.657 0.156 RESID 25 (Y): C 173.768 173.768 174.425 -0.657 RESID 25 (Y): CB 43.346 43.346 41.763 1.583 RESID 25 (Y): H 9.338 9.338 8.226 1.111 RESID 26 (K): N 127.496 127.496 121.265 6.231 RESID 26 (K): HA 4.096 4.096 4.432 -0.336 RESID 26 (K): C 174.360 174.360 175.191 -0.831 RESID 26 (K): CA 55.938 55.938 55.178 0.760 RESID 26 (K): CB 32.667 32.667 33.969 -1.302 RESID 26 (K): H 8.176 8.176 7.614 0.562 RESID 27 (R): N 125.899 125.899 124.097 1.802 RESID 27 (R): HA 4.225 4.225 4.655 -0.430 RESID 27 (R): C 174.385 174.385 176.327 -1.942 RESID 27 (R): CA 55.989 55.989 54.798 1.191 RESID 27 (R): CB 32.009 32.009 31.733 0.276 RESID 27 (R): H 7.493 7.493 8.628 -1.135 RESID 28 (R): N 121.214 121.214 121.026 0.188 RESID 28 (R): HA 3.912 3.912 4.153 -0.241 RESID 28 (R): C 176.613 176.613 177.034 -0.421 RESID 28 (R): CA 57.614 57.614 57.722 -0.108 RESID 28 (R): CB 29.675 29.675 30.456 -0.781 RESID 28 (R): H 8.519 8.519 8.634 -0.115 RESID 29 (H): N 116.413 116.413 115.829 0.584 RESID 29 (H): HA 4.480 4.480 4.824 -0.344 RESID 29 (H): C 174.166 174.166 174.065 0.101 RESID 29 (H): CA 56.020 56.020 55.855 0.165 RESID 29 (H): CB 28.134 28.134 30.410 -2.276 RESID 29 (H): H 8.771 8.771 8.140 0.631 RESID 30 (S): N 113.403 113.403 116.113 -2.710 RESID 30 (S): HA 4.469 4.469 4.772 -0.303 RESID 30 (S): C 173.332 173.332 173.269 0.063 RESID 30 (S): CA 57.257 57.257 57.046 0.211 RESID 30 (S): CB 63.559 63.559 64.816 -1.256 RESID 30 (S): H 7.826 7.826 7.863 -0.037 RESID 31 (F): N 118.662 118.662 121.768 -3.106 RESID 31 (F): HA 4.793 4.793 4.696 0.097 RESID 31 (F): CB 40.312 40.312 39.632 0.680 RESID 31 (F): H 7.801 7.801 8.545 -0.744 RESID 32 (E): HA 4.610 4.610 4.529 0.081 RESID 32 (E): CB 30.289 30.289 31.095 -0.806 RESID 33 (V): N 121.027 121.027 114.961 6.066 RESID 33 (V): HA 5.101 5.101 4.636 0.465 RESID 33 (V): C 175.754 175.754 174.862 0.892 RESID 33 (V): CA 58.545 58.545 59.096 -0.551 RESID 33 (V): CB 37.464 37.464 35.166 2.298 RESID 33 (V): H 8.581 8.581 8.017 0.564 RESID 34 (C): N 119.365 119.365 120.294 -0.929 RESID 34 (C): HA 5.064 5.064 4.792 0.272 RESID 34 (C): C 174.853 174.853 175.153 -0.300 RESID 34 (C): CA 54.695 54.695 59.645 -4.950 RESID 34 (C): CB 39.974 39.974 24.676 15.298 RESID 34 (C): H 7.968 7.968 8.648 -0.680 RESID 35 (V): N 122.141 122.141 118.959 3.182 RESID 35 (V): HA 4.468 4.468 4.283 0.185 RESID 35 (V): CA 58.030 58.030 57.671 0.359 RESID 35 (V): CB 33.216 33.216 32.944 0.272 RESID 35 (V): H 9.611 9.611 9.058 0.553 RESID 36 (P): HA 4.398 4.398 4.626 -0.228 RESID 36 (P): C 176.509 176.509 176.655 -0.146 RESID 36 (P): CA 63.320 63.320 62.166 1.154 RESID 36 (P): CB 32.112 32.112 31.966 0.146 RESID 37 (I): N 125.294 125.294 125.794 -0.500 RESID 37 (I): HA 4.131 4.131 4.625 -0.494 RESID 37 (I): CA 59.790 59.790 58.903 0.888 RESID 37 (I): CB 39.566 39.566 38.602 0.964 RESID 37 (I): H 7.927 7.927 7.905 0.022 RESID 38 (P): HA 4.337 4.337 4.545 -0.208 RESID 38 (P): C 177.800 177.800 177.549 0.251 RESID 38 (P): CA 64.094 64.094 63.580 0.514 RESID 38 (P): CB 31.731 31.731 32.029 -0.298 RESID 39 (G): N 112.745 112.745 112.266 0.479 RESID 39 (G): C 174.463 174.463 174.809 -0.346 RESID 39 (G): CA 45.463 45.463 45.244 0.219 RESID 39 (G): H 8.843 8.843 8.491 0.352 RESID 40 (F): N 120.803 120.803 120.190 0.613 RESID 40 (F): HA 4.321 4.321 4.470 -0.149 RESID 40 (F): C 174.706 174.706 174.637 0.069 RESID 40 (F): CA 59.668 59.668 59.201 0.467 RESID 40 (F): CB 39.815 39.815 40.047 -0.232 RESID 40 (F): H 7.762 7.762 7.553 0.209 RESID 41 (C): N 120.807 120.807 120.786 0.021 RESID 41 (C): HA 4.574 4.574 4.660 -0.086 RESID 41 (C): C 171.732 171.732 171.781 -0.049 RESID 41 (C): CA 53.666 53.666 55.013 -1.347 RESID 41 (C): CB 44.109 44.109 30.842 13.267 RESID 41 (C): H 7.040 7.040 7.319 -0.279 RESID 42 (L): N 119.987 119.987 120.491 -0.504 RESID 42 (L): HA 4.272 4.272 4.764 -0.492 RESID 42 (L): C 173.872 173.872 175.834 -1.962 RESID 42 (L): CA 54.003 54.003 53.284 0.719 RESID 42 (L): CB 43.826 43.826 44.481 -0.655 RESID 42 (L): H 8.728 8.728 8.077 0.651 RESID 43 (V): N 115.632 115.632 117.446 -1.814 RESID 43 (V): HA 3.808 3.808 4.388 -0.580 RESID 43 (V): C 173.751 173.751 176.346 -2.595 RESID 43 (V): CA 60.258 60.258 60.234 0.024 RESID 43 (V): CB 32.857 32.857 33.587 -0.730 RESID 43 (V): H 7.192 7.192 8.280 -1.088 RESID 44 (K): N 117.023 117.023 117.399 -0.376 RESID 44 (K): HA 3.230 3.230 4.129 -0.899 RESID 44 (K): C 176.385 176.385 175.456 0.929 RESID 44 (K): CA 58.773 58.773 58.335 0.438 RESID 44 (K): CB 32.031 32.031 31.634 0.397 RESID 44 (K): H 7.531 7.531 8.590 -1.059 RESID 45 (W): N 117.377 117.377 118.199 -0.822 RESID 45 (W): HA 4.447 4.447 4.790 -0.343 RESID 45 (W): C 175.675 175.675 175.015 0.660 RESID 45 (W): CA 58.021 58.021 56.089 1.933 RESID 45 (W): CB 27.995 27.995 30.738 -2.743 RESID 45 (W): H 9.364 9.364 7.626 1.738 RESID 46 (K): N 119.913 119.913 120.103 -0.190 RESID 46 (K): HA 4.390 4.390 4.752 -0.362 RESID 46 (K): C 176.776 176.776 176.055 0.721 RESID 46 (K): CA 55.161 55.161 54.766 0.396 RESID 46 (K): CB 33.666 33.666 34.914 -1.248 RESID 46 (K): H 7.985 7.985 7.416 0.569 RESID 47 (Q): N 121.031 121.031 120.406 0.625 RESID 47 (Q): HA 4.879 4.879 4.328 0.551 RESID 47 (Q): C 177.118 177.118 176.733 0.385 RESID 47 (Q): CB 28.555 28.555 28.999 -0.444 RESID 47 (Q): H 8.623 8.623 8.780 -0.157 RESID 48 (C): N 115.456 115.456 119.690 -4.234 RESID 48 (C): HA 4.756 4.756 4.689 0.067 RESID 48 (C): C 173.978 173.978 175.414 -1.436 RESID 48 (C): CB 43.989 43.989 29.197 14.793 RESID 48 (C): H 8.365 8.365 8.474 -0.109 RESID 49 (D): N 123.208 123.208 124.431 -1.223 RESID 49 (D): HA 4.448 4.448 4.414 0.034 RESID 49 (D): C 177.773 177.773 177.396 0.377 RESID 49 (D): CA 56.988 56.988 56.449 0.539 RESID 49 (D): CB 41.080 41.080 40.638 0.442 RESID 49 (D): H 7.839 7.839 7.566 0.273 RESID 50 (G): N 115.583 115.583 114.499 1.084 RESID 50 (G): C 173.522 173.522 175.270 -1.748 RESID 50 (G): CA 46.284 46.284 45.501 0.783 RESID 50 (G): H 9.371 9.371 8.804 0.567 RESID 51 (R): N 122.794 122.794 122.351 0.443 RESID 51 (R): HA 4.658 4.658 4.635 0.023 RESID 51 (R): C 176.977 176.977 176.888 0.089 RESID 51 (R): CA 54.752 54.752 54.384 0.368 RESID 51 (R): CB 31.083 31.083 29.543 1.540 RESID 51 (R): H 8.199 8.199 8.075 0.124 RESID 52 (E): N 117.957 117.957 118.608 -0.651 RESID 52 (E): HA 4.074 4.074 4.080 -0.006 RESID 52 (E): C 178.254 178.254 176.363 1.891 RESID 52 (E): CA 61.230 61.230 58.697 2.533 RESID 52 (E): CB 28.808 28.808 28.930 -0.122 RESID 52 (E): H 8.992 8.992 8.666 0.326 RESID 53 (R): N 116.423 116.423 115.084 1.339 RESID 53 (R): HA 4.564 4.564 4.571 -0.007 RESID 53 (R): C 177.327 177.327 175.530 1.797 RESID 53 (R): CA 55.480 55.480 55.832 -0.352 RESID 53 (R): CB 29.265 29.265 29.972 -0.707 RESID 53 (R): H 8.513 8.513 7.805 0.708 RESID 54 (D): N 118.043 118.043 120.576 -2.533 RESID 54 (D): HA 4.815 4.815 4.826 -0.011 RESID 54 (D): C 176.941 176.941 175.245 1.696 RESID 54 (D): CB 40.747 40.747 43.470 -2.723 RESID 54 (D): H 7.933 7.933 8.013 -0.080 RESID 55 (C): N 118.999 118.999 118.315 0.684 RESID 55 (C): HA 4.977 4.977 4.162 0.815 RESID 55 (C): C 175.757 175.757 175.430 0.327 RESID 55 (C): CA 55.989 55.989 61.012 -5.023 RESID 55 (C): CB 38.434 38.434 27.252 11.182 RESID 55 (C): H 8.222 8.222 7.551 0.671 RESID 56 (C): N 121.139 121.139 120.047 1.092 RESID 56 (C): HA 4.334 4.334 4.339 -0.005 RESID 56 (C): C 171.957 171.957 175.528 -3.571 RESID 56 (C): CA 54.491 54.491 59.754 -5.263 RESID 56 (C): CB 41.013 41.013 28.396 12.617 RESID 56 (C): H 8.999 8.999 8.096 0.903 RESID 57 (A): N 120.553 120.553 124.064 -3.511 RESID 57 (A): HA 4.073 4.073 4.194 -0.121 RESID 57 (A): C 178.248 178.248 178.393 -0.145 RESID 57 (A): CA 53.764 53.764 53.133 0.631 RESID 57 (A): CB 18.397 18.397 18.774 -0.377 RESID 57 (A): H 8.084 8.084 8.480 -0.396 RESID 58 (G): N 110.247 110.247 111.548 -1.301 RESID 58 (G): C 173.204 173.204 174.445 -1.241 RESID 58 (G): CA 44.758 44.758 45.154 -0.396 RESID 58 (G): H 8.713 8.713 8.650 0.063 RESID 59 (L): N 120.155 120.155 121.747 -1.592 RESID 59 (L): HA 4.966 4.966 4.589 0.377 RESID 59 (L): C 175.349 175.349 176.091 -0.742 RESID 59 (L): CA 52.445 52.445 54.666 -2.221 RESID 59 (L): CB 44.484 44.484 43.767 0.717 RESID 59 (L): H 7.901 7.901 7.352 0.549 RESID 60 (E): N 117.726 117.726 115.232 2.494 RESID 60 (E): HA 4.679 4.679 4.400 0.279 RESID 60 (E): C 174.016 174.016 174.533 -0.517 RESID 60 (E): CB 32.595 32.595 31.896 0.699 RESID 60 (E): H 9.145 9.145 8.019 1.126 RESID 61 (C): N 122.299 122.299 123.095 -0.796 RESID 61 (C): HA 4.846 4.846 4.401 0.445 RESID 61 (C): C 173.374 173.374 174.876 -1.502 RESID 61 (C): CB 39.474 39.474 25.360 14.114 RESID 61 (C): H 9.064 9.064 9.023 0.041 RESID 62 (W): N 135.668 135.668 130.687 4.981 RESID 62 (W): HA 4.898 4.898 4.621 0.277 RESID 62 (W): C 174.430 174.430 174.806 -0.376 RESID 62 (W): CA 56.466 56.466 55.773 0.693 RESID 62 (W): CB 30.985 30.985 30.696 0.289 RESID 62 (W): H 9.434 9.434 8.334 1.100 RESID 63 (K): N 128.624 128.624 128.080 0.544 RESID 63 (K): HA 4.347 4.347 4.354 -0.007 RESID 63 (K): C 175.409 175.409 175.568 -0.159 RESID 63 (K): CA 55.621 55.621 55.147 0.474 RESID 63 (K): CB 32.518 32.518 32.318 0.200 RESID 63 (K): H 8.392 8.392 8.572 -0.180 RESID 64 (R): N 125.507 125.507 124.736 0.771 RESID 64 (R): HA 3.935 3.935 4.313 -0.378 RESID 64 (R): C 175.704 175.704 174.478 1.226 RESID 64 (R): CA 55.854 55.854 55.328 0.526 RESID 64 (R): CB 32.496 32.496 32.419 0.077 RESID 64 (R): H 7.877 7.877 7.996 -0.119 RESID 65 (S): N 115.709 115.709 118.011 -2.302 RESID 65 (S): HA 4.306 4.306 4.772 -0.466 RESID 65 (S): C 175.289 175.289 175.169 0.120 RESID 65 (S): CA 58.778 58.778 57.400 1.378 RESID 65 (S): CB 63.667 63.667 64.781 -1.114 RESID 65 (S): H 8.198 8.198 8.225 -0.026 RESID 66 (G): N 110.671 110.671 113.453 -2.782 RESID 66 (G): C 174.634 174.634 174.643 -0.009 RESID 66 (G): CA 46.080 46.080 45.055 1.025 RESID 66 (G): H 8.675 8.675 8.598 0.077 RESID 67 (N): N 118.608 118.608 117.975 0.633 RESID 67 (N): HA 4.662 4.662 4.746 -0.084 RESID 67 (N): C 175.108 175.108 175.353 -0.245 RESID 67 (N): CA 52.755 52.755 53.524 -0.769 RESID 67 (N): CB 38.500 38.500 39.499 -0.999 RESID 67 (N): H 8.374 8.374 8.477 -0.103 RESID 68 (K): N 119.218 119.218 118.863 0.355 RESID 68 (K): HA 4.330 4.330 4.341 -0.011 RESID 68 (K): C 176.405 176.405 174.973 1.432 RESID 68 (K): CA 56.407 56.407 55.727 0.680 RESID 68 (K): CB 33.907 33.907 33.810 0.097 RESID 68 (K): H 7.816 7.816 7.562 0.254 RESID 69 (S): N 115.165 115.165 115.134 0.031 RESID 69 (S): HA 4.615 4.615 4.379 0.236 RESID 69 (S): C 174.381 174.381 174.433 -0.052 RESID 69 (S): CA 57.773 57.773 58.740 -0.967 RESID 69 (S): CB 64.533 64.533 63.793 0.740 RESID 69 (S): H 8.176 8.176 8.432 -0.256 RESID 70 (S): N 121.583 121.583 117.600 3.983 RESID 70 (S): HA 5.011 5.011 4.366 0.645 RESID 70 (S): C 175.256 175.256 174.375 0.881 RESID 70 (S): CA 58.455 58.455 59.182 -0.727 RESID 70 (S): CB 63.987 63.987 62.822 1.165 RESID 70 (S): H 9.539 9.539 8.447 1.092 RESID 71 (V): N 115.977 115.977 119.044 -3.067 RESID 71 (V): HA 5.338 5.338 4.741 0.597 RESID 71 (V): C 176.220 176.220 175.021 1.199 RESID 71 (V): CA 58.655 58.655 59.682 -1.027 RESID 71 (V): CB 37.422 37.422 34.897 2.525 RESID 71 (V): H 8.502 8.502 7.869 0.633 RESID 72 (C): N 120.794 120.794 118.665 2.129 RESID 72 (C): HA 5.025 5.025 5.534 -0.509 RESID 72 (C): C 174.142 174.142 174.539 -0.397 RESID 72 (C): CA 54.465 54.465 57.862 -3.397 RESID 72 (C): CB 38.458 38.458 29.131 9.327 RESID 72 (C): H 8.557 8.557 8.079 0.478 RESID 73 (A): N 130.318 130.318 125.549 4.769 RESID 73 (A): HA 4.460 4.460 4.762 -0.302 RESID 73 (A): CA 49.597 49.597 49.492 0.105 RESID 73 (A): CB 21.534 21.534 20.374 1.160 RESID 73 (A): H 9.629 9.629 8.818 0.811 RESID 74 (P): HA 4.500 4.500 4.504 -0.004 RESID 74 (P): C 176.504 176.504 176.563 -0.059 RESID 74 (P): CA 63.219 63.219 61.925 1.294 RESID 74 (P): CB 31.903 31.903 32.257 -0.354 RESID 75 (I): N 122.019 122.019 113.813 8.206 RESID 75 (I): HA 3.944 3.944 3.904 0.040 RESID 75 (I): C 175.793 175.793 175.726 0.067 RESID 75 (I): CA 62.346 62.346 62.133 0.213 RESID 75 (I): CB 38.969 38.969 37.915 1.054 RESID 75 (I): H 7.769 7.769 8.025 -0.256 N HA C CA CB H RESID 3 (E): -0.910 0.027 -0.283 -0.377 -0.402 -0.081 RESID 4 (C): 3.358 0.121 -2.010 ----- 12.721 -0.107 RESID 5 (I): -0.641 -0.139 -2.081 0.673 1.501 0.826 RESID 6 (R): -1.563 -0.230 -1.821 -0.719 1.084 -0.860 RESID 7 (K): -5.719 -0.645 -1.413 1.204 -0.258 -0.763 RESID 8 (W): -6.998 -0.068 -0.511 -0.185 0.540 1.177 RESID 9 (L): -0.679 0.086 0.505 ----- -1.903 -0.338 RESID 10 (S): 0.377 0.033 ----- ----- 0.152 0.192 RESID 11 (C): -3.601 0.037 ----- ----- 16.392 0.003 RESID 12 (V): ----- -0.230 ----- 0.070 ----- -0.105 RESID 15 (K): -5.725 0.267 -0.320 1.115 0.188 -0.554 RESID 16 (N): -2.548 0.489 1.415 -2.295 0.928 0.163 RESID 17 (D): -0.037 -0.020 0.804 ----- 0.435 -0.262 RESID 18 (C): 2.381 0.648 1.754 ----- 11.471 1.077 RESID 19 (C): 7.708 0.024 -1.080 -3.633 11.404 0.876 RESID 20 (E): -4.578 -0.406 0.119 1.118 0.009 -0.727 RESID 21 (G): 1.075 ----- -0.117 -0.742 ----- 0.219 RESID 22 (L): 1.171 0.035 -0.740 -0.600 -0.964 0.617 RESID 23 (E): -0.819 0.018 -0.532 -0.845 -0.262 0.618 RESID 24 (C): 4.120 0.313 ----- ----- 13.778 0.513 RESID 25 (Y): 5.871 0.156 -0.657 ----- 1.583 1.111 RESID 26 (K): 6.231 -0.336 -0.831 0.760 -1.302 0.562 RESID 27 (R): 1.802 -0.430 -1.942 1.191 0.276 -1.135 RESID 28 (R): 0.188 -0.241 -0.421 -0.108 -0.781 -0.115 RESID 29 (H): 0.584 -0.344 0.101 0.165 -2.276 0.631 RESID 30 (S): -2.710 -0.303 0.063 0.211 -1.256 -0.037 RESID 31 (F): -3.106 0.097 ----- ----- 0.680 -0.744 RESID 32 (E): ----- 0.081 ----- ----- -0.806 ----- RESID 33 (V): 6.066 0.465 0.892 -0.551 2.298 0.564 RESID 34 (C): -0.929 0.272 -0.300 -4.950 15.298 -0.680 RESID 35 (V): 3.182 0.185 ----- 0.359 0.272 0.553 RESID 36 (P): ----- -0.228 -0.146 1.154 0.146 ----- RESID 37 (I): -0.500 -0.494 ----- 0.888 0.964 0.022 RESID 38 (P): ----- -0.208 0.251 0.514 -0.298 ----- RESID 39 (G): 0.479 ----- -0.346 0.219 ----- 0.352 RESID 40 (F): 0.613 -0.149 0.069 0.467 -0.232 0.209 RESID 41 (C): 0.021 -0.086 -0.049 -1.347 13.267 -0.279 RESID 42 (L): -0.504 -0.492 -1.962 0.719 -0.655 0.651 RESID 43 (V): -1.814 -0.580 -2.595 0.024 -0.730 -1.088 RESID 44 (K): -0.376 -0.899 0.929 0.438 0.397 -1.059 RESID 45 (W): -0.822 -0.343 0.660 1.933 -2.743 1.738 RESID 46 (K): -0.190 -0.362 0.721 0.396 -1.248 0.569 RESID 47 (Q): 0.625 0.551 0.385 ----- -0.444 -0.157 RESID 48 (C): -4.234 0.067 -1.436 ----- 14.793 -0.109 RESID 49 (D): -1.223 0.034 0.377 0.539 0.442 0.273 RESID 50 (G): 1.084 ----- -1.748 0.783 ----- 0.567 RESID 51 (R): 0.443 0.023 0.089 0.368 1.540 0.124 RESID 52 (E): -0.651 -0.006 1.891 2.533 -0.122 0.326 RESID 53 (R): 1.339 -0.007 1.797 -0.352 -0.707 0.708 RESID 54 (D): -2.533 -0.011 1.696 ----- -2.723 -0.080 RESID 55 (C): 0.684 0.815 0.327 -5.023 11.182 0.671 RESID 56 (C): 1.092 -0.005 -3.571 -5.263 12.617 0.903 RESID 57 (A): -3.511 -0.121 -0.145 0.631 -0.377 -0.396 RESID 58 (G): -1.301 ----- -1.241 -0.396 ----- 0.063 RESID 59 (L): -1.592 0.377 -0.742 -2.221 0.717 0.549 RESID 60 (E): 2.494 0.279 -0.517 ----- 0.699 1.126 RESID 61 (C): -0.796 0.445 -1.502 ----- 14.114 0.041 RESID 62 (W): 4.981 0.277 -0.376 0.693 0.289 1.100 RESID 63 (K): 0.544 -0.007 -0.159 0.474 0.200 -0.180 RESID 64 (R): 0.771 -0.378 1.226 0.526 0.077 -0.119 RESID 65 (S): -2.302 -0.466 0.120 1.378 -1.114 -0.026 RESID 66 (G): -2.782 ----- -0.009 1.025 ----- 0.077 RESID 67 (N): 0.633 -0.084 -0.245 -0.769 -0.999 -0.103 RESID 68 (K): 0.355 -0.011 1.432 0.680 0.097 0.254 RESID 69 (S): 0.031 0.236 -0.052 -0.967 0.740 -0.256 RESID 70 (S): 3.983 0.645 0.881 -0.727 1.165 1.092 RESID 71 (V): -3.067 0.597 1.199 -1.027 2.525 0.633 RESID 72 (C): 2.129 -0.509 -0.397 -3.397 9.327 0.478 RESID 73 (A): 4.769 -0.302 ----- 0.105 1.160 0.811 RESID 74 (P): ----- -0.004 -0.059 1.294 -0.354 ----- RESID 75 (I): 8.206 0.040 0.067 0.213 1.054 -0.256 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 66 Average Difference: -0.161 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 77 Average Difference: -0.013 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 63 Average Difference: 0.199 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.626 ppm Count: 56 Average Difference: 0.208 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 5.702 ppm Count: 66 Average Difference: -2.345 +/- 5.237 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 67 Average Difference: -0.185 +/- 0.608 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.996 -0.285 RESID 2 (N): C 174.785 174.785 174.673 0.112 RESID 2 (N): CB 38.820 38.820 39.084 -0.264 RESID 3 (E): N 121.744 121.744 122.403 -0.659 RESID 3 (E): HA 4.348 4.348 4.517 -0.169 RESID 3 (E): C 176.060 176.060 175.636 0.424 RESID 3 (E): CA 56.267 56.267 55.921 0.346 RESID 3 (E): CB 30.187 30.187 31.033 -0.846 RESID 3 (E): H 8.470 8.470 8.648 -0.178 RESID 4 (C): N 119.765 119.765 116.923 2.842 RESID 4 (C): HA 4.797 4.797 4.766 0.031 RESID 4 (C): C 173.263 173.263 174.507 -1.244 RESID 4 (C): CB 42.301 42.301 30.136 12.165 RESID 4 (C): H 8.317 8.317 8.613 -0.296 RESID 5 (I): N 122.940 122.940 122.308 0.632 RESID 5 (I): HA 3.888 3.888 4.070 -0.182 RESID 5 (I): C 173.890 173.890 176.022 -2.132 RESID 5 (I): CA 62.516 62.516 62.179 0.337 RESID 5 (I): CB 39.280 39.280 38.768 0.512 RESID 5 (I): H 8.912 8.912 8.060 0.852 RESID 6 (R): N 125.981 125.981 125.851 0.130 RESID 6 (R): HA 3.862 3.862 4.255 -0.393 RESID 6 (R): C 174.259 174.259 175.836 -1.577 RESID 6 (R): CA 56.018 56.018 55.887 0.131 RESID 6 (R): CB 31.777 31.777 30.742 1.035 RESID 6 (R): H 7.528 7.528 8.247 -0.719 RESID 7 (K): N 116.267 116.267 121.422 -5.155 RESID 7 (K): HA 3.286 3.286 3.975 -0.689 RESID 7 (K): C 175.417 175.417 176.856 -1.439 RESID 7 (K): CA 58.323 58.323 57.317 1.006 RESID 7 (K): CB 32.671 32.671 32.783 -0.112 RESID 7 (K): H 7.558 7.558 8.326 -0.768 RESID 8 (W): N 115.300 115.300 122.276 -6.976 RESID 8 (W): HA 4.260 4.260 4.321 -0.061 RESID 8 (W): C 175.069 175.069 175.609 -0.540 RESID 8 (W): CA 58.008 58.008 57.955 0.053 RESID 8 (W): CB 27.687 27.687 26.938 0.749 RESID 8 (W): H 9.357 9.357 8.066 1.291 RESID 9 (L): N 120.240 120.240 119.983 0.257 RESID 9 (L): HA 4.697 4.697 4.626 0.071 RESID 9 (L): C 176.636 176.636 176.343 0.293 RESID 9 (L): CB 42.248 42.248 44.093 -1.845 RESID 9 (L): H 7.701 7.701 7.968 -0.267 RESID 10 (S): N 110.077 110.077 110.750 -0.673 RESID 10 (S): HA 4.704 4.704 4.745 -0.041 RESID 10 (S): CB 64.064 64.064 63.928 0.136 RESID 10 (S): H 8.148 8.148 8.120 0.028 RESID 11 (C): N 121.141 121.141 126.474 -5.333 RESID 11 (C): HA 4.870 4.870 4.786 0.084 RESID 11 (C): CB 44.031 44.031 26.620 17.411 RESID 11 (C): H 8.580 8.580 9.096 -0.516 RESID 12 (V): HA 3.565 3.565 3.894 -0.329 RESID 12 (V): CA 65.197 65.197 64.574 0.623 RESID 12 (V): H 7.776 7.776 7.608 0.168 RESID 15 (K): N 117.195 117.195 119.711 -2.516 RESID 15 (K): HA 4.359 4.359 4.183 0.176 RESID 15 (K): C 177.505 177.505 177.731 -0.226 RESID 15 (K): CA 59.442 59.442 58.101 1.341 RESID 15 (K): CB 32.571 32.571 32.432 0.139 RESID 15 (K): H 7.936 7.936 8.533 -0.597 RESID 16 (N): N 115.005 115.005 118.589 -3.584 RESID 16 (N): HA 5.075 5.075 4.653 0.422 RESID 16 (N): C 176.707 176.707 175.376 1.331 RESID 16 (N): CA 53.010 53.010 54.936 -1.926 RESID 16 (N): CB 39.169 39.169 38.247 0.922 RESID 16 (N): H 8.644 8.644 8.216 0.428 RESID 17 (D): N 118.040 118.040 118.665 -0.625 RESID 17 (D): HA 4.863 4.863 4.892 -0.029 RESID 17 (D): C 176.756 176.756 176.036 0.720 RESID 17 (D): CB 41.010 41.010 40.619 0.391 RESID 17 (D): H 7.592 7.592 7.775 -0.183 RESID 18 (C): N 119.499 119.499 117.393 2.106 RESID 18 (C): HA 4.900 4.900 4.172 0.728 RESID 18 (C): C 176.186 176.186 174.603 1.583 RESID 18 (C): CB 38.887 38.887 27.343 11.544 RESID 18 (C): H 8.729 8.729 7.856 0.873 RESID 19 (C): N 120.655 120.655 112.978 7.677 RESID 19 (C): HA 4.415 4.415 4.366 0.049 RESID 19 (C): C 171.719 171.719 172.825 -1.106 RESID 19 (C): CA 54.569 54.569 58.074 -3.505 RESID 19 (C): CB 40.917 40.917 29.438 11.479 RESID 19 (C): H 9.086 9.086 8.091 0.995 RESID 20 (E): N 118.445 118.445 122.623 -4.178 RESID 20 (E): HA 3.931 3.931 4.286 -0.355 RESID 20 (E): C 176.509 176.509 176.824 -0.315 RESID 20 (E): CA 57.820 57.820 56.987 0.833 RESID 20 (E): CB 29.903 29.903 29.569 0.334 RESID 20 (E): H 8.155 8.155 8.793 -0.638 RESID 21 (G): N 113.662 113.662 112.987 0.675 RESID 21 (G): C 172.614 172.614 172.615 -0.001 RESID 21 (G): CA 43.531 43.531 44.035 -0.504 RESID 21 (G): H 8.719 8.719 8.655 0.064 RESID 22 (L): N 120.372 120.372 119.276 1.096 RESID 22 (L): HA 5.081 5.081 5.001 0.080 RESID 22 (L): C 174.927 174.927 175.640 -0.713 RESID 22 (L): CA 52.450 52.450 52.934 -0.484 RESID 22 (L): CB 44.511 44.511 45.720 -1.209 RESID 22 (L): H 7.641 7.641 7.027 0.614 RESID 23 (E): N 117.193 117.193 117.383 -0.190 RESID 23 (E): HA 4.708 4.708 4.565 0.143 RESID 23 (E): C 173.821 173.821 175.023 -1.202 RESID 23 (E): CA 53.332 53.332 54.372 -1.040 RESID 23 (E): CB 32.486 32.486 32.725 -0.239 RESID 23 (E): H 9.299 9.299 8.246 1.053 RESID 24 (C): N 123.260 123.260 123.598 -0.338 RESID 24 (C): HA 4.801 4.801 4.258 0.543 RESID 24 (C): CB 40.295 40.295 26.267 14.028 RESID 24 (C): H 8.953 8.953 8.985 -0.032 RESID 25 (Y): N 134.523 134.523 127.912 6.611 RESID 25 (Y): HA 4.813 4.813 4.730 0.083 RESID 25 (Y): C 173.768 173.768 174.329 -0.561 RESID 25 (Y): CB 43.346 43.346 40.943 2.403 RESID 25 (Y): H 9.338 9.338 8.641 0.697 RESID 26 (K): N 127.496 127.496 123.570 3.926 RESID 26 (K): HA 4.096 4.096 4.513 -0.417 RESID 26 (K): C 174.360 174.360 174.969 -0.609 RESID 26 (K): CA 55.938 55.938 54.274 1.664 RESID 26 (K): CB 32.667 32.667 33.730 -1.063 RESID 26 (K): H 8.176 8.176 7.370 0.806 RESID 27 (R): N 125.899 125.899 124.197 1.702 RESID 27 (R): HA 4.225 4.225 4.520 -0.295 RESID 27 (R): C 174.385 174.385 175.656 -1.271 RESID 27 (R): CA 55.989 55.989 54.551 1.438 RESID 27 (R): CB 32.009 32.009 31.998 0.011 RESID 27 (R): H 7.493 7.493 8.336 -0.843 RESID 28 (R): N 121.214 121.214 121.241 -0.027 RESID 28 (R): HA 3.912 3.912 4.246 -0.334 RESID 28 (R): C 176.613 176.613 177.291 -0.678 RESID 28 (R): CA 57.614 57.614 57.878 -0.264 RESID 28 (R): CB 29.675 29.675 30.698 -1.024 RESID 28 (R): H 8.519 8.519 8.678 -0.159 RESID 29 (H): N 116.413 116.413 112.297 4.116 RESID 29 (H): HA 4.480 4.480 4.741 -0.261 RESID 29 (H): C 174.166 174.166 174.248 -0.082 RESID 29 (H): CA 56.020 56.020 55.002 1.018 RESID 29 (H): CB 28.134 28.134 29.350 -1.216 RESID 29 (H): H 8.771 8.771 7.709 1.062 RESID 30 (S): N 113.403 113.403 115.835 -2.432 RESID 30 (S): HA 4.469 4.469 4.559 -0.090 RESID 30 (S): C 173.332 173.332 174.025 -0.693 RESID 30 (S): CA 57.257 57.257 56.586 0.671 RESID 30 (S): CB 63.559 63.559 64.573 -1.014 RESID 30 (S): H 7.826 7.826 7.473 0.353 RESID 31 (F): N 118.662 118.662 123.885 -5.223 RESID 31 (F): HA 4.793 4.793 4.434 0.359 RESID 31 (F): CB 40.312 40.312 39.284 1.028 RESID 31 (F): H 7.801 7.801 8.386 -0.585 RESID 32 (E): HA 4.610 4.610 4.304 0.306 RESID 32 (E): CB 30.289 30.289 29.747 0.542 RESID 33 (V): N 121.027 121.027 119.105 1.922 RESID 33 (V): HA 5.101 5.101 4.494 0.607 RESID 33 (V): C 175.754 175.754 175.159 0.595 RESID 33 (V): CA 58.545 58.545 60.794 -2.249 RESID 33 (V): CB 37.464 37.464 36.550 0.914 RESID 33 (V): H 8.581 8.581 8.194 0.387 RESID 34 (C): N 119.365 119.365 122.638 -3.273 RESID 34 (C): HA 5.064 5.064 4.419 0.645 RESID 34 (C): C 174.853 174.853 174.975 -0.122 RESID 34 (C): CA 54.695 54.695 59.724 -5.029 RESID 34 (C): CB 39.974 39.974 25.735 14.239 RESID 34 (C): H 7.968 7.968 8.840 -0.872 RESID 35 (V): N 122.141 122.141 115.626 6.515 RESID 35 (V): HA 4.468 4.468 4.110 0.358 RESID 35 (V): CA 58.030 58.030 57.908 0.122 RESID 35 (V): CB 33.216 33.216 33.680 -0.464 RESID 35 (V): H 9.611 9.611 8.522 1.089 RESID 36 (P): HA 4.398 4.398 4.343 0.055 RESID 36 (P): C 176.509 176.509 176.641 -0.132 RESID 36 (P): CA 63.320 63.320 62.570 0.750 RESID 36 (P): CB 32.112 32.112 31.621 0.491 RESID 37 (I): N 125.294 125.294 127.449 -2.155 RESID 37 (I): HA 4.131 4.131 4.316 -0.185 RESID 37 (I): CA 59.790 59.790 59.523 0.267 RESID 37 (I): CB 39.566 39.566 38.125 1.441 RESID 37 (I): H 7.927 7.927 7.962 -0.035 RESID 38 (P): HA 4.337 4.337 4.464 -0.127 RESID 38 (P): C 177.800 177.800 177.886 -0.086 RESID 38 (P): CA 64.094 64.094 63.489 0.605 RESID 38 (P): CB 31.731 31.731 31.424 0.307 RESID 39 (G): N 112.745 112.745 113.012 -0.267 RESID 39 (G): C 174.463 174.463 174.132 0.331 RESID 39 (G): CA 45.463 45.463 44.733 0.730 RESID 39 (G): H 8.843 8.843 8.787 0.056 RESID 40 (F): N 120.803 120.803 121.447 -0.644 RESID 40 (F): HA 4.321 4.321 4.428 -0.107 RESID 40 (F): C 174.706 174.706 174.211 0.495 RESID 40 (F): CA 59.668 59.668 58.842 0.826 RESID 40 (F): CB 39.815 39.815 40.074 -0.259 RESID 40 (F): H 7.762 7.762 7.641 0.121 RESID 41 (C): N 120.807 120.807 121.800 -0.993 RESID 41 (C): HA 4.574 4.574 4.700 -0.126 RESID 41 (C): C 171.732 171.732 171.950 -0.218 RESID 41 (C): CA 53.666 53.666 56.267 -2.601 RESID 41 (C): CB 44.109 44.109 30.468 13.641 RESID 41 (C): H 7.040 7.040 7.546 -0.506 RESID 42 (L): N 119.987 119.987 119.203 0.784 RESID 42 (L): HA 4.272 4.272 4.715 -0.443 RESID 42 (L): C 173.872 173.872 175.926 -2.054 RESID 42 (L): CA 54.003 54.003 53.618 0.385 RESID 42 (L): CB 43.826 43.826 44.894 -1.068 RESID 42 (L): H 8.728 8.728 8.034 0.694 RESID 43 (V): N 115.632 115.632 115.362 0.270 RESID 43 (V): HA 3.808 3.808 4.447 -0.639 RESID 43 (V): C 173.751 173.751 175.914 -2.163 RESID 43 (V): CA 60.258 60.258 60.396 -0.138 RESID 43 (V): CB 32.857 32.857 34.233 -1.376 RESID 43 (V): H 7.192 7.192 8.107 -0.915 RESID 44 (K): N 117.023 117.023 117.550 -0.527 RESID 44 (K): HA 3.230 3.230 4.213 -0.983 RESID 44 (K): C 176.385 176.385 175.649 0.736 RESID 44 (K): CA 58.773 58.773 58.150 0.623 RESID 44 (K): CB 32.031 32.031 32.184 -0.153 RESID 44 (K): H 7.531 7.531 8.684 -1.153 RESID 45 (W): N 117.377 117.377 118.706 -1.329 RESID 45 (W): HA 4.447 4.447 4.820 -0.373 RESID 45 (W): C 175.675 175.675 175.121 0.554 RESID 45 (W): CA 58.021 58.021 56.379 1.642 RESID 45 (W): CB 27.995 27.995 30.410 -2.415 RESID 45 (W): H 9.364 9.364 7.671 1.693 RESID 46 (K): N 119.913 119.913 119.389 0.524 RESID 46 (K): HA 4.390 4.390 4.758 -0.368 RESID 46 (K): C 176.776 176.776 175.085 1.691 RESID 46 (K): CA 55.161 55.161 54.393 0.768 RESID 46 (K): CB 33.666 33.666 35.602 -1.936 RESID 46 (K): H 7.985 7.985 7.329 0.656 RESID 47 (Q): N 121.031 121.031 120.199 0.832 RESID 47 (Q): HA 4.879 4.879 4.450 0.429 RESID 47 (Q): C 177.118 177.118 176.855 0.263 RESID 47 (Q): CB 28.555 28.555 28.983 -0.428 RESID 47 (Q): H 8.623 8.623 8.689 -0.066 RESID 48 (C): N 115.456 115.456 121.672 -6.216 RESID 48 (C): HA 4.756 4.756 4.661 0.095 RESID 48 (C): C 173.978 173.978 175.445 -1.467 RESID 48 (C): CB 43.989 43.989 28.601 15.388 RESID 48 (C): H 8.365 8.365 8.768 -0.403 RESID 49 (D): N 123.208 123.208 123.442 -0.234 RESID 49 (D): HA 4.448 4.448 4.375 0.073 RESID 49 (D): C 177.773 177.773 177.163 0.610 RESID 49 (D): CA 56.988 56.988 56.354 0.634 RESID 49 (D): CB 41.080 41.080 40.961 0.119 RESID 49 (D): H 7.839 7.839 7.487 0.352 RESID 50 (G): N 115.583 115.583 114.872 0.711 RESID 50 (G): C 173.522 173.522 175.265 -1.743 RESID 50 (G): CA 46.284 46.284 45.599 0.685 RESID 50 (G): H 9.371 9.371 8.847 0.524 RESID 51 (R): N 122.794 122.794 122.386 0.408 RESID 51 (R): HA 4.658 4.658 4.623 0.035 RESID 51 (R): C 176.977 176.977 176.786 0.191 RESID 51 (R): CA 54.752 54.752 54.383 0.369 RESID 51 (R): CB 31.083 31.083 29.431 1.652 RESID 51 (R): H 8.199 8.199 8.016 0.183 RESID 52 (E): N 117.957 117.957 118.195 -0.238 RESID 52 (E): HA 4.074 4.074 4.131 -0.057 RESID 52 (E): C 178.254 178.254 176.388 1.866 RESID 52 (E): CA 61.230 61.230 58.421 2.809 RESID 52 (E): CB 28.808 28.808 29.058 -0.250 RESID 52 (E): H 8.992 8.992 8.601 0.391 RESID 53 (R): N 116.423 116.423 116.940 -0.517 RESID 53 (R): HA 4.564 4.564 4.551 0.013 RESID 53 (R): C 177.327 177.327 175.222 2.105 RESID 53 (R): CA 55.480 55.480 55.995 -0.515 RESID 53 (R): CB 29.265 29.265 30.184 -0.919 RESID 53 (R): H 8.513 8.513 7.905 0.608 RESID 54 (D): N 118.043 118.043 120.143 -2.100 RESID 54 (D): HA 4.815 4.815 4.795 0.020 RESID 54 (D): C 176.941 176.941 175.238 1.703 RESID 54 (D): CB 40.747 40.747 43.246 -2.499 RESID 54 (D): H 7.933 7.933 7.846 0.087 RESID 55 (C): N 118.999 118.999 118.744 0.255 RESID 55 (C): HA 4.977 4.977 4.199 0.778 RESID 55 (C): C 175.757 175.757 176.139 -0.382 RESID 55 (C): CA 55.989 55.989 59.841 -3.852 RESID 55 (C): CB 38.434 38.434 27.514 10.920 RESID 55 (C): H 8.222 8.222 7.569 0.653 RESID 56 (C): N 121.139 121.139 119.908 1.231 RESID 56 (C): HA 4.334 4.334 4.316 0.018 RESID 56 (C): C 171.957 171.957 175.639 -3.682 RESID 56 (C): CA 54.491 54.491 59.865 -5.374 RESID 56 (C): CB 41.013 41.013 28.105 12.908 RESID 56 (C): H 8.999 8.999 8.085 0.914 RESID 57 (A): N 120.553 120.553 124.366 -3.813 RESID 57 (A): HA 4.073 4.073 4.155 -0.082 RESID 57 (A): C 178.248 178.248 178.343 -0.095 RESID 57 (A): CA 53.764 53.764 53.113 0.651 RESID 57 (A): CB 18.397 18.397 18.441 -0.044 RESID 57 (A): H 8.084 8.084 8.538 -0.454 RESID 58 (G): N 110.247 110.247 111.508 -1.261 RESID 58 (G): C 173.204 173.204 173.808 -0.604 RESID 58 (G): CA 44.758 44.758 44.784 -0.026 RESID 58 (G): H 8.713 8.713 8.603 0.110 RESID 59 (L): N 120.155 120.155 121.243 -1.088 RESID 59 (L): HA 4.966 4.966 4.578 0.388 RESID 59 (L): C 175.349 175.349 176.005 -0.656 RESID 59 (L): CA 52.445 52.445 54.622 -2.177 RESID 59 (L): CB 44.484 44.484 43.555 0.929 RESID 59 (L): H 7.901 7.901 7.310 0.591 RESID 60 (E): N 117.726 117.726 114.673 3.053 RESID 60 (E): HA 4.679 4.679 4.483 0.196 RESID 60 (E): C 174.016 174.016 174.607 -0.591 RESID 60 (E): CB 32.595 32.595 32.279 0.316 RESID 60 (E): H 9.145 9.145 8.118 1.027 RESID 61 (C): N 122.299 122.299 122.771 -0.472 RESID 61 (C): HA 4.846 4.846 4.435 0.411 RESID 61 (C): C 173.374 173.374 174.860 -1.486 RESID 61 (C): CB 39.474 39.474 25.396 14.078 RESID 61 (C): H 9.064 9.064 8.980 0.084 RESID 62 (W): N 135.668 135.668 131.035 4.633 RESID 62 (W): HA 4.898 4.898 4.602 0.296 RESID 62 (W): C 174.430 174.430 174.853 -0.423 RESID 62 (W): CA 56.466 56.466 55.137 1.329 RESID 62 (W): CB 30.985 30.985 31.014 -0.028 RESID 62 (W): H 9.434 9.434 8.508 0.926 RESID 63 (K): N 128.624 128.624 127.883 0.741 RESID 63 (K): HA 4.347 4.347 4.340 0.007 RESID 63 (K): C 175.409 175.409 175.540 -0.131 RESID 63 (K): CA 55.621 55.621 55.040 0.581 RESID 63 (K): CB 32.518 32.518 32.346 0.172 RESID 63 (K): H 8.392 8.392 8.563 -0.171 RESID 64 (R): N 125.507 125.507 124.553 0.954 RESID 64 (R): HA 3.935 3.935 4.278 -0.343 RESID 64 (R): C 175.704 175.704 174.691 1.013 RESID 64 (R): CA 55.854 55.854 55.428 0.426 RESID 64 (R): CB 32.496 32.496 32.075 0.421 RESID 64 (R): H 7.877 7.877 8.017 -0.140 RESID 65 (S): N 115.709 115.709 117.790 -2.081 RESID 65 (S): HA 4.306 4.306 4.728 -0.422 RESID 65 (S): C 175.289 175.289 174.783 0.506 RESID 65 (S): CA 58.778 58.778 57.850 0.928 RESID 65 (S): CB 63.667 63.667 64.643 -0.976 RESID 65 (S): H 8.198 8.198 8.334 -0.136 RESID 66 (G): N 110.671 110.671 113.779 -3.108 RESID 66 (G): C 174.634 174.634 174.773 -0.139 RESID 66 (G): CA 46.080 46.080 45.093 0.987 RESID 66 (G): H 8.675 8.675 8.635 0.040 RESID 67 (N): N 118.608 118.608 117.953 0.655 RESID 67 (N): HA 4.662 4.662 4.834 -0.172 RESID 67 (N): C 175.108 175.108 175.712 -0.604 RESID 67 (N): CA 52.755 52.755 53.835 -1.080 RESID 67 (N): CB 38.500 38.500 39.903 -1.403 RESID 67 (N): H 8.374 8.374 8.359 0.015 RESID 68 (K): N 119.218 119.218 118.997 0.221 RESID 68 (K): HA 4.330 4.330 4.460 -0.130 RESID 68 (K): C 176.405 176.405 175.232 1.173 RESID 68 (K): CA 56.407 56.407 55.418 0.989 RESID 68 (K): CB 33.907 33.907 34.328 -0.421 RESID 68 (K): H 7.816 7.816 7.593 0.223 RESID 69 (S): N 115.165 115.165 115.538 -0.373 RESID 69 (S): HA 4.615 4.615 4.347 0.268 RESID 69 (S): C 174.381 174.381 174.258 0.123 RESID 69 (S): CA 57.773 57.773 58.920 -1.147 RESID 69 (S): CB 64.533 64.533 63.730 0.803 RESID 69 (S): H 8.176 8.176 8.314 -0.138 RESID 70 (S): N 121.583 121.583 116.902 4.681 RESID 70 (S): HA 5.011 5.011 4.336 0.675 RESID 70 (S): C 175.256 175.256 174.450 0.806 RESID 70 (S): CA 58.455 58.455 58.815 -0.360 RESID 70 (S): CB 63.987 63.987 63.094 0.893 RESID 70 (S): H 9.539 9.539 8.320 1.219 RESID 71 (V): N 115.977 115.977 118.298 -2.321 RESID 71 (V): HA 5.338 5.338 5.156 0.182 RESID 71 (V): C 176.220 176.220 174.943 1.277 RESID 71 (V): CA 58.655 58.655 58.480 0.175 RESID 71 (V): CB 37.422 37.422 34.953 2.469 RESID 71 (V): H 8.502 8.502 7.835 0.667 RESID 72 (C): N 120.794 120.794 118.436 2.358 RESID 72 (C): HA 5.025 5.025 5.589 -0.564 RESID 72 (C): C 174.142 174.142 174.571 -0.429 RESID 72 (C): CA 54.465 54.465 58.025 -3.560 RESID 72 (C): CB 38.458 38.458 29.145 9.313 RESID 72 (C): H 8.557 8.557 8.192 0.365 RESID 73 (A): N 130.318 130.318 125.674 4.644 RESID 73 (A): HA 4.460 4.460 4.826 -0.366 RESID 73 (A): CA 49.597 49.597 49.549 0.048 RESID 73 (A): CB 21.534 21.534 20.350 1.184 RESID 73 (A): H 9.629 9.629 8.765 0.864 RESID 74 (P): HA 4.500 4.500 4.536 -0.036 RESID 74 (P): C 176.504 176.504 176.725 -0.221 RESID 74 (P): CA 63.219 63.219 61.954 1.265 RESID 74 (P): CB 31.903 31.903 32.367 -0.464 RESID 75 (I): N 122.019 122.019 115.052 6.967 RESID 75 (I): HA 3.944 3.944 4.259 -0.315 RESID 75 (I): C 175.793 175.793 176.326 -0.533 RESID 75 (I): CA 62.346 62.346 61.449 0.897 RESID 75 (I): CB 38.969 38.969 37.953 1.016 RESID 75 (I): H 7.769 7.769 8.065 -0.296 N HA C CA CB H RESID 3 (E): -0.659 -0.169 0.424 0.346 -0.846 -0.178 RESID 4 (C): 2.842 0.031 -1.244 ----- 12.165 -0.296 RESID 5 (I): 0.632 -0.182 -2.132 0.337 0.512 0.852 RESID 6 (R): 0.130 -0.393 -1.577 0.131 1.035 -0.719 RESID 7 (K): -5.155 -0.689 -1.439 1.006 -0.112 -0.768 RESID 8 (W): -6.976 -0.061 -0.540 0.053 0.749 1.291 RESID 9 (L): 0.257 0.071 0.293 ----- -1.845 -0.267 RESID 10 (S): -0.673 -0.041 ----- ----- 0.136 0.028 RESID 11 (C): -5.333 0.084 ----- ----- 17.411 -0.516 RESID 12 (V): ----- -0.329 ----- 0.623 ----- 0.168 RESID 15 (K): -2.516 0.176 -0.226 1.341 0.139 -0.597 RESID 16 (N): -3.584 0.422 1.331 -1.926 0.922 0.428 RESID 17 (D): -0.625 -0.029 0.720 ----- 0.391 -0.183 RESID 18 (C): 2.106 0.728 1.583 ----- 11.544 0.873 RESID 19 (C): 7.677 0.049 -1.106 -3.505 11.479 0.995 RESID 20 (E): -4.178 -0.355 -0.315 0.833 0.334 -0.638 RESID 21 (G): 0.675 ----- -0.001 -0.504 ----- 0.064 RESID 22 (L): 1.096 0.080 -0.713 -0.484 -1.209 0.614 RESID 23 (E): -0.190 0.143 -1.202 -1.040 -0.239 1.053 RESID 24 (C): -0.338 0.543 ----- ----- 14.028 -0.032 RESID 25 (Y): 6.611 0.083 -0.561 ----- 2.403 0.697 RESID 26 (K): 3.926 -0.417 -0.609 1.664 -1.063 0.806 RESID 27 (R): 1.702 -0.295 -1.271 1.438 0.011 -0.843 RESID 28 (R): -0.027 -0.334 -0.678 -0.264 -1.024 -0.159 RESID 29 (H): 4.116 -0.261 -0.082 1.018 -1.216 1.062 RESID 30 (S): -2.432 -0.090 -0.693 0.671 -1.014 0.353 RESID 31 (F): -5.223 0.359 ----- ----- 1.028 -0.585 RESID 32 (E): ----- 0.306 ----- ----- 0.542 ----- RESID 33 (V): 1.922 0.607 0.595 -2.249 0.914 0.387 RESID 34 (C): -3.273 0.645 -0.122 -5.029 14.239 -0.872 RESID 35 (V): 6.515 0.358 ----- 0.122 -0.464 1.089 RESID 36 (P): ----- 0.055 -0.132 0.750 0.491 ----- RESID 37 (I): -2.155 -0.185 ----- 0.267 1.441 -0.035 RESID 38 (P): ----- -0.127 -0.086 0.605 0.307 ----- RESID 39 (G): -0.267 ----- 0.331 0.730 ----- 0.056 RESID 40 (F): -0.644 -0.107 0.495 0.826 -0.259 0.121 RESID 41 (C): -0.993 -0.126 -0.218 -2.601 13.641 -0.506 RESID 42 (L): 0.784 -0.443 -2.054 0.385 -1.068 0.694 RESID 43 (V): 0.270 -0.639 -2.163 -0.138 -1.376 -0.915 RESID 44 (K): -0.527 -0.983 0.736 0.623 -0.153 -1.153 RESID 45 (W): -1.329 -0.373 0.554 1.642 -2.415 1.693 RESID 46 (K): 0.524 -0.368 1.691 0.768 -1.936 0.656 RESID 47 (Q): 0.832 0.429 0.263 ----- -0.428 -0.066 RESID 48 (C): -6.216 0.095 -1.467 ----- 15.388 -0.403 RESID 49 (D): -0.234 0.073 0.610 0.634 0.119 0.352 RESID 50 (G): 0.711 ----- -1.743 0.685 ----- 0.524 RESID 51 (R): 0.408 0.035 0.191 0.369 1.652 0.183 RESID 52 (E): -0.238 -0.057 1.866 2.809 -0.250 0.391 RESID 53 (R): -0.517 0.013 2.105 -0.515 -0.919 0.608 RESID 54 (D): -2.100 0.020 1.703 ----- -2.499 0.087 RESID 55 (C): 0.255 0.778 -0.382 -3.852 10.920 0.653 RESID 56 (C): 1.231 0.018 -3.682 -5.374 12.908 0.914 RESID 57 (A): -3.813 -0.082 -0.095 0.651 -0.044 -0.454 RESID 58 (G): -1.261 ----- -0.604 -0.026 ----- 0.110 RESID 59 (L): -1.088 0.388 -0.656 -2.177 0.929 0.591 RESID 60 (E): 3.053 0.196 -0.591 ----- 0.316 1.027 RESID 61 (C): -0.472 0.411 -1.486 ----- 14.078 0.084 RESID 62 (W): 4.633 0.296 -0.423 1.329 -0.028 0.926 RESID 63 (K): 0.741 0.007 -0.131 0.581 0.172 -0.171 RESID 64 (R): 0.954 -0.343 1.013 0.426 0.421 -0.140 RESID 65 (S): -2.081 -0.422 0.506 0.928 -0.976 -0.136 RESID 66 (G): -3.108 ----- -0.139 0.987 ----- 0.040 RESID 67 (N): 0.655 -0.172 -0.604 -1.080 -1.403 0.015 RESID 68 (K): 0.221 -0.130 1.173 0.989 -0.421 0.223 RESID 69 (S): -0.373 0.268 0.123 -1.147 0.803 -0.138 RESID 70 (S): 4.681 0.675 0.806 -0.360 0.893 1.219 RESID 71 (V): -2.321 0.182 1.277 0.175 2.469 0.667 RESID 72 (C): 2.358 -0.564 -0.429 -3.560 9.313 0.365 RESID 73 (A): 4.644 -0.366 ----- 0.048 1.184 0.864 RESID 74 (P): ----- -0.036 -0.221 1.265 -0.464 ----- RESID 75 (I): 6.967 -0.315 -0.533 0.897 1.016 -0.296 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 66 Average Difference: -0.049 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 77 Average Difference: -0.029 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 63 Average Difference: 0.188 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.648 ppm Count: 56 Average Difference: 0.123 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 5.735 ppm Count: 66 Average Difference: -2.341 +/- 5.275 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 67 Average Difference: -0.190 +/- 0.621 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.786 -0.075 RESID 2 (N): C 174.785 174.785 175.259 -0.474 RESID 2 (N): CB 38.820 38.820 39.031 -0.211 RESID 3 (E): N 121.744 121.744 120.390 1.354 RESID 3 (E): HA 4.348 4.348 4.372 -0.024 RESID 3 (E): C 176.060 176.060 176.076 -0.016 RESID 3 (E): CA 56.267 56.267 56.307 -0.040 RESID 3 (E): CB 30.187 30.187 30.797 -0.610 RESID 3 (E): H 8.470 8.470 8.350 0.120 RESID 4 (C): N 119.765 119.765 114.712 5.053 RESID 4 (C): HA 4.797 4.797 4.762 0.035 RESID 4 (C): C 173.263 173.263 175.126 -1.863 RESID 4 (C): CB 42.301 42.301 29.876 12.425 RESID 4 (C): H 8.317 8.317 8.439 -0.122 RESID 5 (I): N 122.940 122.940 123.191 -0.251 RESID 5 (I): HA 3.888 3.888 4.038 -0.150 RESID 5 (I): C 173.890 173.890 176.114 -2.224 RESID 5 (I): CA 62.516 62.516 62.122 0.394 RESID 5 (I): CB 39.280 39.280 38.386 0.894 RESID 5 (I): H 8.912 8.912 8.092 0.820 RESID 6 (R): N 125.981 125.981 127.091 -1.110 RESID 6 (R): HA 3.862 3.862 4.181 -0.319 RESID 6 (R): C 174.259 174.259 175.945 -1.686 RESID 6 (R): CA 56.018 56.018 56.150 -0.132 RESID 6 (R): CB 31.777 31.777 30.587 1.190 RESID 6 (R): H 7.528 7.528 8.364 -0.836 RESID 7 (K): N 116.267 116.267 122.584 -6.317 RESID 7 (K): HA 3.286 3.286 3.950 -0.664 RESID 7 (K): C 175.417 175.417 176.754 -1.337 RESID 7 (K): CA 58.323 58.323 57.648 0.675 RESID 7 (K): CB 32.671 32.671 32.712 -0.041 RESID 7 (K): H 7.558 7.558 8.402 -0.844 RESID 8 (W): N 115.300 115.300 122.660 -7.360 RESID 8 (W): HA 4.260 4.260 4.346 -0.086 RESID 8 (W): C 175.069 175.069 175.614 -0.545 RESID 8 (W): CA 58.008 58.008 58.118 -0.110 RESID 8 (W): CB 27.687 27.687 26.852 0.835 RESID 8 (W): H 9.357 9.357 8.171 1.186 RESID 9 (L): N 120.240 120.240 119.995 0.245 RESID 9 (L): HA 4.697 4.697 4.662 0.035 RESID 9 (L): C 176.636 176.636 176.235 0.401 RESID 9 (L): CB 42.248 42.248 44.793 -2.545 RESID 9 (L): H 7.701 7.701 7.928 -0.227 RESID 10 (S): N 110.077 110.077 110.571 -0.494 RESID 10 (S): HA 4.704 4.704 4.773 -0.069 RESID 10 (S): CB 64.064 64.064 64.227 -0.163 RESID 10 (S): H 8.148 8.148 8.085 0.063 RESID 11 (C): N 121.141 121.141 125.175 -4.034 RESID 11 (C): HA 4.870 4.870 4.796 0.074 RESID 11 (C): CB 44.031 44.031 28.058 15.973 RESID 11 (C): H 8.580 8.580 8.938 -0.358 RESID 12 (V): HA 3.565 3.565 3.761 -0.196 RESID 12 (V): CA 65.197 65.197 65.356 -0.159 RESID 12 (V): H 7.776 7.776 7.873 -0.097 RESID 15 (K): N 117.195 117.195 124.075 -6.880 RESID 15 (K): HA 4.359 4.359 4.147 0.212 RESID 15 (K): C 177.505 177.505 177.298 0.207 RESID 15 (K): CA 59.442 59.442 58.148 1.294 RESID 15 (K): CB 32.571 32.571 32.376 0.195 RESID 15 (K): H 7.936 7.936 8.673 -0.737 RESID 16 (N): N 115.005 115.005 117.205 -2.200 RESID 16 (N): HA 5.075 5.075 4.568 0.507 RESID 16 (N): C 176.707 176.707 174.886 1.821 RESID 16 (N): CA 53.010 53.010 54.058 -1.048 RESID 16 (N): CB 39.169 39.169 37.654 1.515 RESID 16 (N): H 8.644 8.644 8.624 0.020 RESID 17 (D): N 118.040 118.040 119.438 -1.398 RESID 17 (D): HA 4.863 4.863 4.907 -0.044 RESID 17 (D): C 176.756 176.756 176.097 0.659 RESID 17 (D): CB 41.010 41.010 40.266 0.744 RESID 17 (D): H 7.592 7.592 7.947 -0.355 RESID 18 (C): N 119.499 119.499 117.987 1.512 RESID 18 (C): HA 4.900 4.900 4.293 0.607 RESID 18 (C): C 176.186 176.186 174.664 1.522 RESID 18 (C): CB 38.887 38.887 27.691 11.196 RESID 18 (C): H 8.729 8.729 7.745 0.984 RESID 19 (C): N 120.655 120.655 112.806 7.849 RESID 19 (C): HA 4.415 4.415 4.377 0.038 RESID 19 (C): C 171.719 171.719 172.736 -1.017 RESID 19 (C): CA 54.569 54.569 58.060 -3.491 RESID 19 (C): CB 40.917 40.917 29.763 11.154 RESID 19 (C): H 9.086 9.086 8.027 1.059 RESID 20 (E): N 118.445 118.445 122.882 -4.437 RESID 20 (E): HA 3.931 3.931 4.301 -0.370 RESID 20 (E): C 176.509 176.509 176.516 -0.007 RESID 20 (E): CA 57.820 57.820 56.923 0.897 RESID 20 (E): CB 29.903 29.903 29.743 0.160 RESID 20 (E): H 8.155 8.155 8.819 -0.664 RESID 21 (G): N 113.662 113.662 112.723 0.939 RESID 21 (G): C 172.614 172.614 172.795 -0.181 RESID 21 (G): CA 43.531 43.531 44.133 -0.602 RESID 21 (G): H 8.719 8.719 8.491 0.228 RESID 22 (L): N 120.372 120.372 118.505 1.867 RESID 22 (L): HA 5.081 5.081 5.234 -0.153 RESID 22 (L): C 174.927 174.927 175.902 -0.975 RESID 22 (L): CA 52.450 52.450 53.042 -0.592 RESID 22 (L): CB 44.511 44.511 45.903 -1.392 RESID 22 (L): H 7.641 7.641 7.170 0.471 RESID 23 (E): N 117.193 117.193 118.606 -1.413 RESID 23 (E): HA 4.708 4.708 4.618 0.090 RESID 23 (E): C 173.821 173.821 174.768 -0.947 RESID 23 (E): CA 53.332 53.332 54.533 -1.201 RESID 23 (E): CB 32.486 32.486 34.522 -2.035 RESID 23 (E): H 9.299 9.299 8.648 0.651 RESID 24 (C): N 123.260 123.260 124.455 -1.195 RESID 24 (C): HA 4.801 4.801 4.429 0.372 RESID 24 (C): CB 40.295 40.295 25.732 14.563 RESID 24 (C): H 8.953 8.953 8.819 0.134 RESID 25 (Y): N 134.523 134.523 130.010 4.513 RESID 25 (Y): HA 4.813 4.813 4.765 0.048 RESID 25 (Y): C 173.768 173.768 173.499 0.269 RESID 25 (Y): CB 43.346 43.346 42.206 1.140 RESID 25 (Y): H 9.338 9.338 8.780 0.558 RESID 26 (K): N 127.496 127.496 123.870 3.626 RESID 26 (K): HA 4.096 4.096 4.194 -0.098 RESID 26 (K): C 174.360 174.360 175.721 -1.361 RESID 26 (K): CA 55.938 55.938 55.246 0.692 RESID 26 (K): CB 32.667 32.667 33.483 -0.816 RESID 26 (K): H 8.176 8.176 7.966 0.210 RESID 27 (R): N 125.899 125.899 122.849 3.050 RESID 27 (R): HA 4.225 4.225 4.367 -0.142 RESID 27 (R): C 174.385 174.385 176.511 -2.126 RESID 27 (R): CA 55.989 55.989 55.281 0.708 RESID 27 (R): CB 32.009 32.009 30.952 1.057 RESID 27 (R): H 7.493 7.493 8.465 -0.972 RESID 28 (R): N 121.214 121.214 120.792 0.422 RESID 28 (R): HA 3.912 3.912 4.135 -0.223 RESID 28 (R): C 176.613 176.613 177.062 -0.449 RESID 28 (R): CA 57.614 57.614 58.106 -0.492 RESID 28 (R): CB 29.675 29.675 30.215 -0.540 RESID 28 (R): H 8.519 8.519 8.524 -0.005 RESID 29 (H): N 116.413 116.413 114.833 1.580 RESID 29 (H): HA 4.480 4.480 4.778 -0.298 RESID 29 (H): C 174.166 174.166 173.819 0.347 RESID 29 (H): CA 56.020 56.020 55.490 0.530 RESID 29 (H): CB 28.134 28.134 30.387 -2.253 RESID 29 (H): H 8.771 8.771 8.177 0.594 RESID 30 (S): N 113.403 113.403 115.673 -2.270 RESID 30 (S): HA 4.469 4.469 4.695 -0.226 RESID 30 (S): C 173.332 173.332 173.095 0.237 RESID 30 (S): CA 57.257 57.257 57.288 -0.031 RESID 30 (S): CB 63.559 63.559 64.742 -1.183 RESID 30 (S): H 7.826 7.826 7.898 -0.072 RESID 31 (F): N 118.662 118.662 121.318 -2.656 RESID 31 (F): HA 4.793 4.793 4.451 0.342 RESID 31 (F): CB 40.312 40.312 39.419 0.893 RESID 31 (F): H 7.801 7.801 8.288 -0.487 RESID 32 (E): HA 4.610 4.610 4.279 0.331 RESID 32 (E): CB 30.289 30.289 29.512 0.777 RESID 33 (V): N 121.027 121.027 115.173 5.854 RESID 33 (V): HA 5.101 5.101 4.811 0.290 RESID 33 (V): C 175.754 175.754 174.511 1.243 RESID 33 (V): CA 58.545 58.545 59.264 -0.719 RESID 33 (V): CB 37.464 37.464 35.791 1.673 RESID 33 (V): H 8.581 8.581 7.847 0.734 RESID 34 (C): N 119.365 119.365 119.059 0.306 RESID 34 (C): HA 5.064 5.064 4.997 0.067 RESID 34 (C): C 174.853 174.853 175.149 -0.296 RESID 34 (C): CA 54.695 54.695 59.768 -5.073 RESID 34 (C): CB 39.974 39.974 25.902 14.072 RESID 34 (C): H 7.968 7.968 8.714 -0.746 RESID 35 (V): N 122.141 122.141 116.911 5.230 RESID 35 (V): HA 4.468 4.468 4.070 0.398 RESID 35 (V): CA 58.030 58.030 57.910 0.120 RESID 35 (V): CB 33.216 33.216 33.708 -0.492 RESID 35 (V): H 9.611 9.611 8.798 0.813 RESID 36 (P): HA 4.398 4.398 4.635 -0.237 RESID 36 (P): C 176.509 176.509 176.626 -0.117 RESID 36 (P): CA 63.320 63.320 62.395 0.925 RESID 36 (P): CB 32.112 32.112 31.887 0.225 RESID 37 (I): N 125.294 125.294 125.992 -0.698 RESID 37 (I): HA 4.131 4.131 4.326 -0.195 RESID 37 (I): CA 59.790 59.790 58.974 0.816 RESID 37 (I): CB 39.566 39.566 37.765 1.801 RESID 37 (I): H 7.927 7.927 7.846 0.081 RESID 38 (P): HA 4.337 4.337 4.528 -0.191 RESID 38 (P): C 177.800 177.800 177.544 0.256 RESID 38 (P): CA 64.094 64.094 63.557 0.537 RESID 38 (P): CB 31.731 31.731 31.977 -0.245 RESID 39 (G): N 112.745 112.745 112.363 0.382 RESID 39 (G): C 174.463 174.463 174.815 -0.352 RESID 39 (G): CA 45.463 45.463 45.229 0.234 RESID 39 (G): H 8.843 8.843 8.490 0.353 RESID 40 (F): N 120.803 120.803 119.999 0.804 RESID 40 (F): HA 4.321 4.321 4.472 -0.151 RESID 40 (F): C 174.706 174.706 174.995 -0.289 RESID 40 (F): CA 59.668 59.668 59.276 0.392 RESID 40 (F): CB 39.815 39.815 39.928 -0.113 RESID 40 (F): H 7.762 7.762 7.544 0.218 RESID 41 (C): N 120.807 120.807 121.573 -0.766 RESID 41 (C): HA 4.574 4.574 4.499 0.075 RESID 41 (C): C 171.732 171.732 171.860 -0.128 RESID 41 (C): CA 53.666 53.666 55.319 -1.653 RESID 41 (C): CB 44.109 44.109 30.537 13.572 RESID 41 (C): H 7.040 7.040 7.394 -0.354 RESID 42 (L): N 119.987 119.987 119.546 0.441 RESID 42 (L): HA 4.272 4.272 4.673 -0.401 RESID 42 (L): C 173.872 173.872 175.954 -2.082 RESID 42 (L): CA 54.003 54.003 53.878 0.125 RESID 42 (L): CB 43.826 43.826 44.688 -0.862 RESID 42 (L): H 8.728 8.728 8.068 0.660 RESID 43 (V): N 115.632 115.632 115.855 -0.223 RESID 43 (V): HA 3.808 3.808 4.381 -0.573 RESID 43 (V): C 173.751 173.751 175.805 -2.054 RESID 43 (V): CA 60.258 60.258 60.545 -0.287 RESID 43 (V): CB 32.857 32.857 33.874 -1.018 RESID 43 (V): H 7.192 7.192 8.075 -0.883 RESID 44 (K): N 117.023 117.023 116.548 0.475 RESID 44 (K): HA 3.230 3.230 4.076 -0.846 RESID 44 (K): C 176.385 176.385 175.203 1.182 RESID 44 (K): CA 58.773 58.773 57.828 0.945 RESID 44 (K): CB 32.031 32.031 31.700 0.331 RESID 44 (K): H 7.531 7.531 8.504 -0.973 RESID 45 (W): N 117.377 117.377 118.763 -1.386 RESID 45 (W): HA 4.447 4.447 4.797 -0.350 RESID 45 (W): C 175.675 175.675 175.407 0.268 RESID 45 (W): CA 58.021 58.021 56.332 1.689 RESID 45 (W): CB 27.995 27.995 30.253 -2.259 RESID 45 (W): H 9.364 9.364 7.524 1.840 RESID 46 (K): N 119.913 119.913 119.843 0.070 RESID 46 (K): HA 4.390 4.390 4.768 -0.378 RESID 46 (K): C 176.776 176.776 175.885 0.891 RESID 46 (K): CA 55.161 55.161 54.698 0.463 RESID 46 (K): CB 33.666 33.666 35.264 -1.598 RESID 46 (K): H 7.985 7.985 7.458 0.527 RESID 47 (Q): N 121.031 121.031 120.208 0.823 RESID 47 (Q): HA 4.879 4.879 4.335 0.544 RESID 47 (Q): C 177.118 177.118 176.744 0.374 RESID 47 (Q): CB 28.555 28.555 28.982 -0.426 RESID 47 (Q): H 8.623 8.623 8.754 -0.131 RESID 48 (C): N 115.456 115.456 120.667 -5.211 RESID 48 (C): HA 4.756 4.756 4.713 0.043 RESID 48 (C): C 173.978 173.978 175.565 -1.587 RESID 48 (C): CB 43.989 43.989 29.089 14.900 RESID 48 (C): H 8.365 8.365 8.506 -0.141 RESID 49 (D): N 123.208 123.208 123.444 -0.236 RESID 49 (D): HA 4.448 4.448 4.406 0.042 RESID 49 (D): C 177.773 177.773 177.662 0.111 RESID 49 (D): CA 56.988 56.988 56.414 0.574 RESID 49 (D): CB 41.080 41.080 40.609 0.471 RESID 49 (D): H 7.839 7.839 7.751 0.088 RESID 50 (G): N 115.583 115.583 115.922 -0.339 RESID 50 (G): C 173.522 173.522 175.204 -1.682 RESID 50 (G): CA 46.284 46.284 45.534 0.750 RESID 50 (G): H 9.371 9.371 8.928 0.443 RESID 51 (R): N 122.794 122.794 122.283 0.511 RESID 51 (R): HA 4.658 4.658 4.640 0.018 RESID 51 (R): C 176.977 176.977 176.864 0.113 RESID 51 (R): CA 54.752 54.752 54.480 0.272 RESID 51 (R): CB 31.083 31.083 29.508 1.575 RESID 51 (R): H 8.199 8.199 8.034 0.165 RESID 52 (E): N 117.957 117.957 117.992 -0.035 RESID 52 (E): HA 4.074 4.074 4.124 -0.050 RESID 52 (E): C 178.254 178.254 176.405 1.849 RESID 52 (E): CA 61.230 61.230 58.506 2.724 RESID 52 (E): CB 28.808 28.808 29.043 -0.235 RESID 52 (E): H 8.992 8.992 8.614 0.378 RESID 53 (R): N 116.423 116.423 117.060 -0.637 RESID 53 (R): HA 4.564 4.564 4.539 0.025 RESID 53 (R): C 177.327 177.327 175.274 2.053 RESID 53 (R): CA 55.480 55.480 55.952 -0.472 RESID 53 (R): CB 29.265 29.265 30.262 -0.997 RESID 53 (R): H 8.513 8.513 7.916 0.597 RESID 54 (D): N 118.043 118.043 120.031 -1.988 RESID 54 (D): HA 4.815 4.815 4.786 0.029 RESID 54 (D): C 176.941 176.941 175.220 1.721 RESID 54 (D): CB 40.747 40.747 43.609 -2.862 RESID 54 (D): H 7.933 7.933 7.916 0.017 RESID 55 (C): N 118.999 118.999 118.418 0.581 RESID 55 (C): HA 4.977 4.977 4.160 0.817 RESID 55 (C): C 175.757 175.757 175.464 0.293 RESID 55 (C): CA 55.989 55.989 60.940 -4.951 RESID 55 (C): CB 38.434 38.434 27.302 11.132 RESID 55 (C): H 8.222 8.222 7.586 0.636 RESID 56 (C): N 121.139 121.139 119.799 1.340 RESID 56 (C): HA 4.334 4.334 4.299 0.035 RESID 56 (C): C 171.957 171.957 175.659 -3.702 RESID 56 (C): CA 54.491 54.491 59.851 -5.360 RESID 56 (C): CB 41.013 41.013 28.150 12.863 RESID 56 (C): H 8.999 8.999 8.053 0.946 RESID 57 (A): N 120.553 120.553 124.517 -3.964 RESID 57 (A): HA 4.073 4.073 4.115 -0.042 RESID 57 (A): C 178.248 178.248 178.131 0.117 RESID 57 (A): CA 53.764 53.764 53.025 0.739 RESID 57 (A): CB 18.397 18.397 18.077 0.320 RESID 57 (A): H 8.084 8.084 8.563 -0.479 RESID 58 (G): N 110.247 110.247 111.700 -1.453 RESID 58 (G): C 173.204 173.204 173.747 -0.543 RESID 58 (G): CA 44.758 44.758 44.705 0.053 RESID 58 (G): H 8.713 8.713 8.610 0.103 RESID 59 (L): N 120.155 120.155 121.477 -1.322 RESID 59 (L): HA 4.966 4.966 4.541 0.425 RESID 59 (L): C 175.349 175.349 176.065 -0.716 RESID 59 (L): CA 52.445 52.445 54.836 -2.391 RESID 59 (L): CB 44.484 44.484 43.393 1.091 RESID 59 (L): H 7.901 7.901 7.347 0.554 RESID 60 (E): N 117.726 117.726 115.079 2.647 RESID 60 (E): HA 4.679 4.679 4.508 0.172 RESID 60 (E): C 174.016 174.016 174.617 -0.601 RESID 60 (E): CB 32.595 32.595 32.241 0.354 RESID 60 (E): H 9.145 9.145 8.175 0.970 RESID 61 (C): N 122.299 122.299 121.849 0.450 RESID 61 (C): HA 4.846 4.846 4.536 0.310 RESID 61 (C): C 173.374 173.374 174.801 -1.427 RESID 61 (C): CB 39.474 39.474 25.483 13.991 RESID 61 (C): H 9.064 9.064 8.896 0.168 RESID 62 (W): N 135.668 135.668 130.819 4.849 RESID 62 (W): HA 4.898 4.898 4.573 0.325 RESID 62 (W): C 174.430 174.430 174.610 -0.180 RESID 62 (W): CA 56.466 56.466 55.854 0.612 RESID 62 (W): CB 30.985 30.985 30.750 0.235 RESID 62 (W): H 9.434 9.434 8.533 0.901 RESID 63 (K): N 128.624 128.624 128.358 0.266 RESID 63 (K): HA 4.347 4.347 4.402 -0.055 RESID 63 (K): C 175.409 175.409 175.679 -0.270 RESID 63 (K): CA 55.621 55.621 55.105 0.516 RESID 63 (K): CB 32.518 32.518 32.570 -0.052 RESID 63 (K): H 8.392 8.392 8.651 -0.259 RESID 64 (R): N 125.507 125.507 125.267 0.240 RESID 64 (R): HA 3.935 3.935 4.368 -0.433 RESID 64 (R): C 175.704 175.704 174.926 0.778 RESID 64 (R): CA 55.854 55.854 55.270 0.584 RESID 64 (R): CB 32.496 32.496 32.101 0.395 RESID 64 (R): H 7.877 7.877 8.101 -0.224 RESID 65 (S): N 115.709 115.709 119.438 -3.729 RESID 65 (S): HA 4.306 4.306 4.750 -0.444 RESID 65 (S): C 175.289 175.289 175.146 0.143 RESID 65 (S): CA 58.778 58.778 57.429 1.349 RESID 65 (S): CB 63.667 63.667 65.142 -1.475 RESID 65 (S): H 8.198 8.198 8.257 -0.059 RESID 66 (G): N 110.671 110.671 113.693 -3.022 RESID 66 (G): C 174.634 174.634 174.606 0.028 RESID 66 (G): CA 46.080 46.080 45.121 0.959 RESID 66 (G): H 8.675 8.675 8.701 -0.026 RESID 67 (N): N 118.608 118.608 117.788 0.820 RESID 67 (N): HA 4.662 4.662 4.885 -0.223 RESID 67 (N): C 175.108 175.108 175.721 -0.613 RESID 67 (N): CA 52.755 52.755 53.974 -1.219 RESID 67 (N): CB 38.500 38.500 39.316 -0.816 RESID 67 (N): H 8.374 8.374 8.282 0.092 RESID 68 (K): N 119.218 119.218 118.956 0.262 RESID 68 (K): HA 4.330 4.330 4.521 -0.191 RESID 68 (K): C 176.405 176.405 175.665 0.740 RESID 68 (K): CA 56.407 56.407 55.258 1.149 RESID 68 (K): CB 33.907 33.907 34.053 -0.146 RESID 68 (K): H 7.816 7.816 7.751 0.065 RESID 69 (S): N 115.165 115.165 115.816 -0.651 RESID 69 (S): HA 4.615 4.615 4.451 0.164 RESID 69 (S): C 174.381 174.381 174.299 0.082 RESID 69 (S): CA 57.773 57.773 58.675 -0.902 RESID 69 (S): CB 64.533 64.533 63.890 0.643 RESID 69 (S): H 8.176 8.176 8.293 -0.117 RESID 70 (S): N 121.583 121.583 116.096 5.487 RESID 70 (S): HA 5.011 5.011 4.383 0.628 RESID 70 (S): C 175.256 175.256 174.570 0.686 RESID 70 (S): CA 58.455 58.455 58.567 -0.112 RESID 70 (S): CB 63.987 63.987 63.465 0.522 RESID 70 (S): H 9.539 9.539 8.338 1.201 RESID 71 (V): N 115.977 115.977 118.349 -2.372 RESID 71 (V): HA 5.338 5.338 4.928 0.410 RESID 71 (V): C 176.220 176.220 175.007 1.213 RESID 71 (V): CA 58.655 58.655 58.568 0.087 RESID 71 (V): CB 37.422 37.422 34.736 2.686 RESID 71 (V): H 8.502 8.502 7.873 0.629 RESID 72 (C): N 120.794 120.794 118.795 1.999 RESID 72 (C): HA 5.025 5.025 5.505 -0.480 RESID 72 (C): C 174.142 174.142 174.543 -0.401 RESID 72 (C): CA 54.465 54.465 58.241 -3.776 RESID 72 (C): CB 38.458 38.458 28.496 9.962 RESID 72 (C): H 8.557 8.557 8.119 0.438 RESID 73 (A): N 130.318 130.318 125.665 4.653 RESID 73 (A): HA 4.460 4.460 4.660 -0.200 RESID 73 (A): CA 49.597 49.597 49.541 0.056 RESID 73 (A): CB 21.534 21.534 20.613 0.921 RESID 73 (A): H 9.629 9.629 8.536 1.093 RESID 74 (P): HA 4.500 4.500 4.470 0.030 RESID 74 (P): C 176.504 176.504 176.676 -0.172 RESID 74 (P): CA 63.219 63.219 61.929 1.290 RESID 74 (P): CB 31.903 31.903 32.331 -0.428 RESID 75 (I): N 122.019 122.019 116.294 5.725 RESID 75 (I): HA 3.944 3.944 3.974 -0.030 RESID 75 (I): C 175.793 175.793 175.758 0.035 RESID 75 (I): CA 62.346 62.346 62.032 0.314 RESID 75 (I): CB 38.969 38.969 37.381 1.588 RESID 75 (I): H 7.769 7.769 8.066 -0.297 N HA C CA CB H RESID 3 (E): 1.354 -0.024 -0.016 -0.040 -0.610 0.120 RESID 4 (C): 5.053 0.035 -1.863 ----- 12.425 -0.122 RESID 5 (I): -0.251 -0.150 -2.224 0.394 0.894 0.820 RESID 6 (R): -1.110 -0.319 -1.686 -0.132 1.190 -0.836 RESID 7 (K): -6.317 -0.664 -1.337 0.675 -0.041 -0.844 RESID 8 (W): -7.360 -0.086 -0.545 -0.110 0.835 1.186 RESID 9 (L): 0.245 0.035 0.401 ----- -2.545 -0.227 RESID 10 (S): -0.494 -0.069 ----- ----- -0.163 0.063 RESID 11 (C): -4.034 0.074 ----- ----- 15.973 -0.358 RESID 12 (V): ----- -0.196 ----- -0.159 ----- -0.097 RESID 15 (K): -6.880 0.212 0.207 1.294 0.195 -0.737 RESID 16 (N): -2.200 0.507 1.821 -1.048 1.515 0.020 RESID 17 (D): -1.398 -0.044 0.659 ----- 0.744 -0.355 RESID 18 (C): 1.512 0.607 1.522 ----- 11.196 0.984 RESID 19 (C): 7.849 0.038 -1.017 -3.491 11.154 1.059 RESID 20 (E): -4.437 -0.370 -0.007 0.897 0.160 -0.664 RESID 21 (G): 0.939 ----- -0.181 -0.602 ----- 0.228 RESID 22 (L): 1.867 -0.153 -0.975 -0.592 -1.392 0.471 RESID 23 (E): -1.413 0.090 -0.947 -1.201 -2.035 0.651 RESID 24 (C): -1.195 0.372 ----- ----- 14.563 0.134 RESID 25 (Y): 4.513 0.048 0.269 ----- 1.140 0.558 RESID 26 (K): 3.626 -0.098 -1.361 0.692 -0.816 0.210 RESID 27 (R): 3.050 -0.142 -2.126 0.708 1.057 -0.972 RESID 28 (R): 0.422 -0.223 -0.449 -0.492 -0.540 -0.005 RESID 29 (H): 1.580 -0.298 0.347 0.530 -2.253 0.594 RESID 30 (S): -2.270 -0.226 0.237 -0.031 -1.183 -0.072 RESID 31 (F): -2.656 0.342 ----- ----- 0.893 -0.487 RESID 32 (E): ----- 0.331 ----- ----- 0.777 ----- RESID 33 (V): 5.854 0.290 1.243 -0.719 1.673 0.734 RESID 34 (C): 0.306 0.067 -0.296 -5.073 14.072 -0.746 RESID 35 (V): 5.230 0.398 ----- 0.120 -0.492 0.813 RESID 36 (P): ----- -0.237 -0.117 0.925 0.225 ----- RESID 37 (I): -0.698 -0.195 ----- 0.816 1.801 0.081 RESID 38 (P): ----- -0.191 0.256 0.537 -0.245 ----- RESID 39 (G): 0.382 ----- -0.352 0.234 ----- 0.353 RESID 40 (F): 0.804 -0.151 -0.289 0.392 -0.113 0.218 RESID 41 (C): -0.766 0.075 -0.128 -1.653 13.572 -0.354 RESID 42 (L): 0.441 -0.401 -2.082 0.125 -0.862 0.660 RESID 43 (V): -0.223 -0.573 -2.054 -0.287 -1.018 -0.883 RESID 44 (K): 0.475 -0.846 1.182 0.945 0.331 -0.973 RESID 45 (W): -1.386 -0.350 0.268 1.689 -2.259 1.840 RESID 46 (K): 0.070 -0.378 0.891 0.463 -1.598 0.527 RESID 47 (Q): 0.823 0.544 0.374 ----- -0.426 -0.131 RESID 48 (C): -5.211 0.043 -1.587 ----- 14.900 -0.141 RESID 49 (D): -0.236 0.042 0.111 0.574 0.471 0.088 RESID 50 (G): -0.339 ----- -1.682 0.750 ----- 0.443 RESID 51 (R): 0.511 0.018 0.113 0.272 1.575 0.165 RESID 52 (E): -0.035 -0.050 1.849 2.724 -0.235 0.378 RESID 53 (R): -0.637 0.025 2.053 -0.472 -0.997 0.597 RESID 54 (D): -1.988 0.029 1.721 ----- -2.862 0.017 RESID 55 (C): 0.581 0.817 0.293 -4.951 11.132 0.636 RESID 56 (C): 1.340 0.035 -3.702 -5.360 12.863 0.946 RESID 57 (A): -3.964 -0.042 0.117 0.739 0.320 -0.479 RESID 58 (G): -1.453 ----- -0.543 0.053 ----- 0.103 RESID 59 (L): -1.322 0.425 -0.716 -2.391 1.091 0.554 RESID 60 (E): 2.647 0.172 -0.601 ----- 0.354 0.970 RESID 61 (C): 0.450 0.310 -1.427 ----- 13.991 0.168 RESID 62 (W): 4.849 0.325 -0.180 0.612 0.235 0.901 RESID 63 (K): 0.266 -0.055 -0.270 0.516 -0.052 -0.259 RESID 64 (R): 0.240 -0.433 0.778 0.584 0.395 -0.224 RESID 65 (S): -3.729 -0.444 0.143 1.349 -1.475 -0.059 RESID 66 (G): -3.022 ----- 0.028 0.959 ----- -0.026 RESID 67 (N): 0.820 -0.223 -0.613 -1.219 -0.816 0.092 RESID 68 (K): 0.262 -0.191 0.740 1.149 -0.146 0.065 RESID 69 (S): -0.651 0.164 0.082 -0.902 0.643 -0.117 RESID 70 (S): 5.487 0.628 0.686 -0.112 0.522 1.201 RESID 71 (V): -2.372 0.410 1.213 0.087 2.686 0.629 RESID 72 (C): 1.999 -0.480 -0.401 -3.776 9.962 0.438 RESID 73 (A): 4.653 -0.200 ----- 0.056 0.921 1.093 RESID 74 (P): ----- 0.030 -0.172 1.290 -0.428 ----- RESID 75 (I): 5.725 -0.030 0.035 0.314 1.588 -0.297 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 66 Average Difference: -0.094 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 77 Average Difference: -0.027 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 63 Average Difference: 0.203 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 56 Average Difference: 0.203 +/- 1.620 ppm DATA CS_STAT_INFO CB RMS: 5.686 ppm Count: 66 Average Difference: -2.337 +/- 5.224 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 67 Average Difference: -0.169 +/- 0.595 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.708 0.003 RESID 2 (N): C 174.785 174.785 175.207 -0.422 RESID 2 (N): CB 38.820 38.820 38.919 -0.099 RESID 3 (E): N 121.744 121.744 121.724 0.020 RESID 3 (E): HA 4.348 4.348 4.404 -0.056 RESID 3 (E): C 176.060 176.060 176.488 -0.428 RESID 3 (E): CA 56.267 56.267 56.361 -0.094 RESID 3 (E): CB 30.187 30.187 30.876 -0.689 RESID 3 (E): H 8.470 8.470 8.744 -0.274 RESID 4 (C): N 119.765 119.765 116.318 3.447 RESID 4 (C): HA 4.797 4.797 4.747 0.050 RESID 4 (C): C 173.263 173.263 175.139 -1.876 RESID 4 (C): CB 42.301 42.301 29.531 12.770 RESID 4 (C): H 8.317 8.317 8.507 -0.190 RESID 5 (I): N 122.940 122.940 123.477 -0.537 RESID 5 (I): HA 3.888 3.888 4.026 -0.138 RESID 5 (I): C 173.890 173.890 175.893 -2.003 RESID 5 (I): CA 62.516 62.516 61.882 0.634 RESID 5 (I): CB 39.280 39.280 38.090 1.190 RESID 5 (I): H 8.912 8.912 8.061 0.851 RESID 6 (R): N 125.981 125.981 127.524 -1.543 RESID 6 (R): HA 3.862 3.862 4.113 -0.251 RESID 6 (R): C 174.259 174.259 175.992 -1.733 RESID 6 (R): CA 56.018 56.018 56.442 -0.424 RESID 6 (R): CB 31.777 31.777 30.538 1.239 RESID 6 (R): H 7.528 7.528 8.441 -0.913 RESID 7 (K): N 116.267 116.267 122.569 -6.302 RESID 7 (K): HA 3.286 3.286 3.944 -0.658 RESID 7 (K): C 175.417 175.417 176.751 -1.334 RESID 7 (K): CA 58.323 58.323 57.435 0.888 RESID 7 (K): CB 32.671 32.671 32.825 -0.153 RESID 7 (K): H 7.558 7.558 8.378 -0.820 RESID 8 (W): N 115.300 115.300 122.328 -7.028 RESID 8 (W): HA 4.260 4.260 4.328 -0.068 RESID 8 (W): C 175.069 175.069 175.604 -0.535 RESID 8 (W): CA 58.008 58.008 58.151 -0.143 RESID 8 (W): CB 27.687 27.687 26.867 0.820 RESID 8 (W): H 9.357 9.357 8.139 1.218 RESID 9 (L): N 120.240 120.240 119.531 0.709 RESID 9 (L): HA 4.697 4.697 4.664 0.033 RESID 9 (L): C 176.636 176.636 176.102 0.534 RESID 9 (L): CB 42.248 42.248 44.791 -2.543 RESID 9 (L): H 7.701 7.701 7.911 -0.210 RESID 10 (S): N 110.077 110.077 110.641 -0.564 RESID 10 (S): HA 4.704 4.704 4.822 -0.118 RESID 10 (S): CB 64.064 64.064 64.133 -0.069 RESID 10 (S): H 8.148 8.148 8.061 0.087 RESID 11 (C): N 121.141 121.141 124.596 -3.455 RESID 11 (C): HA 4.870 4.870 4.690 0.180 RESID 11 (C): CB 44.031 44.031 27.720 16.311 RESID 11 (C): H 8.580 8.580 9.110 -0.530 RESID 12 (V): HA 3.565 3.565 3.670 -0.105 RESID 12 (V): CA 65.197 65.197 65.732 -0.535 RESID 12 (V): H 7.776 7.776 8.054 -0.278 RESID 15 (K): N 117.195 117.195 122.447 -5.252 RESID 15 (K): HA 4.359 4.359 4.130 0.229 RESID 15 (K): C 177.505 177.505 177.377 0.128 RESID 15 (K): CA 59.442 59.442 58.099 1.343 RESID 15 (K): CB 32.571 32.571 32.326 0.245 RESID 15 (K): H 7.936 7.936 8.500 -0.564 RESID 16 (N): N 115.005 115.005 118.141 -3.136 RESID 16 (N): HA 5.075 5.075 4.687 0.388 RESID 16 (N): C 176.707 176.707 175.172 1.535 RESID 16 (N): CA 53.010 53.010 55.001 -1.991 RESID 16 (N): CB 39.169 39.169 38.343 0.826 RESID 16 (N): H 8.644 8.644 8.482 0.162 RESID 17 (D): N 118.040 118.040 117.654 0.386 RESID 17 (D): HA 4.863 4.863 4.829 0.034 RESID 17 (D): C 176.756 176.756 175.520 1.236 RESID 17 (D): CB 41.010 41.010 40.350 0.659 RESID 17 (D): H 7.592 7.592 8.031 -0.439 RESID 18 (C): N 119.499 119.499 118.096 1.403 RESID 18 (C): HA 4.900 4.900 4.252 0.648 RESID 18 (C): C 176.186 176.186 174.718 1.468 RESID 18 (C): CB 38.887 38.887 27.616 11.271 RESID 18 (C): H 8.729 8.729 7.945 0.784 RESID 19 (C): N 120.655 120.655 112.681 7.974 RESID 19 (C): HA 4.415 4.415 4.385 0.030 RESID 19 (C): C 171.719 171.719 172.737 -1.018 RESID 19 (C): CA 54.569 54.569 58.001 -3.432 RESID 19 (C): CB 40.917 40.917 29.720 11.197 RESID 19 (C): H 9.086 9.086 8.071 1.015 RESID 20 (E): N 118.445 118.445 123.436 -4.991 RESID 20 (E): HA 3.931 3.931 4.291 -0.360 RESID 20 (E): C 176.509 176.509 176.542 -0.033 RESID 20 (E): CA 57.820 57.820 56.990 0.830 RESID 20 (E): CB 29.903 29.903 29.659 0.244 RESID 20 (E): H 8.155 8.155 8.854 -0.699 RESID 21 (G): N 113.662 113.662 113.255 0.407 RESID 21 (G): C 172.614 172.614 172.929 -0.315 RESID 21 (G): CA 43.531 43.531 44.132 -0.601 RESID 21 (G): H 8.719 8.719 8.469 0.250 RESID 22 (L): N 120.372 120.372 118.371 2.001 RESID 22 (L): HA 5.081 5.081 5.246 -0.165 RESID 22 (L): C 174.927 174.927 175.910 -0.983 RESID 22 (L): CA 52.450 52.450 53.172 -0.722 RESID 22 (L): CB 44.511 44.511 45.803 -1.292 RESID 22 (L): H 7.641 7.641 7.179 0.462 RESID 23 (E): N 117.193 117.193 118.593 -1.400 RESID 23 (E): HA 4.708 4.708 4.651 0.057 RESID 23 (E): C 173.821 173.821 174.600 -0.779 RESID 23 (E): CA 53.332 53.332 54.370 -1.038 RESID 23 (E): CB 32.486 32.486 34.532 -2.046 RESID 23 (E): H 9.299 9.299 8.736 0.563 RESID 24 (C): N 123.260 123.260 120.184 3.076 RESID 24 (C): HA 4.801 4.801 4.561 0.240 RESID 24 (C): CB 40.295 40.295 26.406 13.889 RESID 24 (C): H 8.953 8.953 8.640 0.313 RESID 25 (Y): N 134.523 134.523 128.589 5.934 RESID 25 (Y): HA 4.813 4.813 4.597 0.216 RESID 25 (Y): C 173.768 173.768 174.390 -0.622 RESID 25 (Y): CB 43.346 43.346 41.551 1.795 RESID 25 (Y): H 9.338 9.338 8.303 1.035 RESID 26 (K): N 127.496 127.496 124.834 2.662 RESID 26 (K): HA 4.096 4.096 4.100 -0.004 RESID 26 (K): C 174.360 174.360 175.313 -0.953 RESID 26 (K): CA 55.938 55.938 55.743 0.195 RESID 26 (K): CB 32.667 32.667 32.543 0.124 RESID 26 (K): H 8.176 8.176 7.439 0.737 RESID 27 (R): N 125.899 125.899 125.718 0.181 RESID 27 (R): HA 4.225 4.225 4.305 -0.080 RESID 27 (R): C 174.385 174.385 175.497 -1.112 RESID 27 (R): CA 55.989 55.989 55.397 0.592 RESID 27 (R): CB 32.009 32.009 32.624 -0.615 RESID 27 (R): H 7.493 7.493 8.381 -0.888 RESID 28 (R): N 121.214 121.214 124.437 -3.223 RESID 28 (R): HA 3.912 3.912 4.535 -0.623 RESID 28 (R): C 176.613 176.613 176.819 -0.206 RESID 28 (R): CA 57.614 57.614 57.460 0.154 RESID 28 (R): CB 29.675 29.675 30.089 -0.414 RESID 28 (R): H 8.519 8.519 8.612 -0.093 RESID 29 (H): N 116.413 116.413 117.384 -0.971 RESID 29 (H): HA 4.480 4.480 4.895 -0.415 RESID 29 (H): C 174.166 174.166 174.865 -0.699 RESID 29 (H): CA 56.020 56.020 56.767 -0.747 RESID 29 (H): CB 28.134 28.134 30.331 -2.197 RESID 29 (H): H 8.771 8.771 8.140 0.631 RESID 30 (S): N 113.403 113.403 115.237 -1.834 RESID 30 (S): HA 4.469 4.469 4.538 -0.069 RESID 30 (S): C 173.332 173.332 172.821 0.511 RESID 30 (S): CA 57.257 57.257 57.044 0.213 RESID 30 (S): CB 63.559 63.559 65.048 -1.489 RESID 30 (S): H 7.826 7.826 7.307 0.519 RESID 31 (F): N 118.662 118.662 119.776 -1.114 RESID 31 (F): HA 4.793 4.793 4.563 0.230 RESID 31 (F): CB 40.312 40.312 39.326 0.986 RESID 31 (F): H 7.801 7.801 8.360 -0.559 RESID 32 (E): HA 4.610 4.610 4.353 0.257 RESID 32 (E): CB 30.289 30.289 30.403 -0.114 RESID 33 (V): N 121.027 121.027 115.516 5.511 RESID 33 (V): HA 5.101 5.101 4.559 0.542 RESID 33 (V): C 175.754 175.754 174.970 0.784 RESID 33 (V): CA 58.545 58.545 59.410 -0.865 RESID 33 (V): CB 37.464 37.464 35.140 2.324 RESID 33 (V): H 8.581 8.581 8.177 0.404 RESID 34 (C): N 119.365 119.365 119.324 0.041 RESID 34 (C): HA 5.064 5.064 5.112 -0.048 RESID 34 (C): C 174.853 174.853 174.966 -0.113 RESID 34 (C): CA 54.695 54.695 59.427 -4.732 RESID 34 (C): CB 39.974 39.974 26.120 13.854 RESID 34 (C): H 7.968 7.968 8.640 -0.672 RESID 35 (V): N 122.141 122.141 116.973 5.168 RESID 35 (V): HA 4.468 4.468 4.126 0.342 RESID 35 (V): CA 58.030 58.030 57.838 0.192 RESID 35 (V): CB 33.216 33.216 33.561 -0.345 RESID 35 (V): H 9.611 9.611 8.913 0.698 RESID 36 (P): HA 4.398 4.398 4.684 -0.286 RESID 36 (P): C 176.509 176.509 176.694 -0.185 RESID 36 (P): CA 63.320 63.320 62.111 1.209 RESID 36 (P): CB 32.112 32.112 31.905 0.207 RESID 37 (I): N 125.294 125.294 125.556 -0.262 RESID 37 (I): HA 4.131 4.131 4.390 -0.259 RESID 37 (I): CA 59.790 59.790 58.855 0.935 RESID 37 (I): CB 39.566 39.566 37.868 1.698 RESID 37 (I): H 7.927 7.927 7.839 0.088 RESID 38 (P): HA 4.337 4.337 4.554 -0.217 RESID 38 (P): C 177.800 177.800 177.557 0.243 RESID 38 (P): CA 64.094 64.094 63.582 0.512 RESID 38 (P): CB 31.731 31.731 32.015 -0.284 RESID 39 (G): N 112.745 112.745 112.295 0.450 RESID 39 (G): C 174.463 174.463 174.819 -0.356 RESID 39 (G): CA 45.463 45.463 45.241 0.222 RESID 39 (G): H 8.843 8.843 8.498 0.345 RESID 40 (F): N 120.803 120.803 120.104 0.699 RESID 40 (F): HA 4.321 4.321 4.457 -0.136 RESID 40 (F): C 174.706 174.706 174.690 0.016 RESID 40 (F): CA 59.668 59.668 59.249 0.419 RESID 40 (F): CB 39.815 39.815 40.020 -0.205 RESID 40 (F): H 7.762 7.762 7.562 0.200 RESID 41 (C): N 120.807 120.807 121.169 -0.362 RESID 41 (C): HA 4.574 4.574 4.578 -0.004 RESID 41 (C): C 171.732 171.732 171.861 -0.129 RESID 41 (C): CA 53.666 53.666 55.105 -1.439 RESID 41 (C): CB 44.109 44.109 30.690 13.419 RESID 41 (C): H 7.040 7.040 7.319 -0.279 RESID 42 (L): N 119.987 119.987 119.276 0.711 RESID 42 (L): HA 4.272 4.272 4.848 -0.576 RESID 42 (L): C 173.872 173.872 176.465 -2.593 RESID 42 (L): CA 54.003 54.003 53.251 0.752 RESID 42 (L): CB 43.826 43.826 44.830 -1.004 RESID 42 (L): H 8.728 8.728 8.227 0.501 RESID 43 (V): N 115.632 115.632 115.424 0.208 RESID 43 (V): HA 3.808 3.808 4.450 -0.642 RESID 43 (V): C 173.751 173.751 175.804 -2.053 RESID 43 (V): CA 60.258 60.258 60.492 -0.234 RESID 43 (V): CB 32.857 32.857 34.266 -1.409 RESID 43 (V): H 7.192 7.192 8.091 -0.899 RESID 44 (K): N 117.023 117.023 116.628 0.395 RESID 44 (K): HA 3.230 3.230 4.118 -0.888 RESID 44 (K): C 176.385 176.385 175.296 1.089 RESID 44 (K): CA 58.773 58.773 57.931 0.842 RESID 44 (K): CB 32.031 32.031 31.823 0.208 RESID 44 (K): H 7.531 7.531 8.626 -1.095 RESID 45 (W): N 117.377 117.377 118.428 -1.051 RESID 45 (W): HA 4.447 4.447 4.813 -0.366 RESID 45 (W): C 175.675 175.675 175.398 0.277 RESID 45 (W): CA 58.021 58.021 56.404 1.617 RESID 45 (W): CB 27.995 27.995 30.318 -2.323 RESID 45 (W): H 9.364 9.364 7.567 1.797 RESID 46 (K): N 119.913 119.913 119.405 0.508 RESID 46 (K): HA 4.390 4.390 4.801 -0.411 RESID 46 (K): C 176.776 176.776 175.814 0.962 RESID 46 (K): CA 55.161 55.161 54.660 0.501 RESID 46 (K): CB 33.666 33.666 35.466 -1.800 RESID 46 (K): H 7.985 7.985 7.395 0.590 RESID 47 (Q): N 121.031 121.031 120.101 0.930 RESID 47 (Q): HA 4.879 4.879 4.365 0.514 RESID 47 (Q): C 177.118 177.118 176.781 0.337 RESID 47 (Q): CB 28.555 28.555 28.968 -0.413 RESID 47 (Q): H 8.623 8.623 8.747 -0.124 RESID 48 (C): N 115.456 115.456 120.247 -4.791 RESID 48 (C): HA 4.756 4.756 4.702 0.054 RESID 48 (C): C 173.978 173.978 175.352 -1.374 RESID 48 (C): CB 43.989 43.989 28.965 15.024 RESID 48 (C): H 8.365 8.365 8.342 0.023 RESID 49 (D): N 123.208 123.208 123.366 -0.158 RESID 49 (D): HA 4.448 4.448 4.379 0.069 RESID 49 (D): C 177.773 177.773 177.610 0.163 RESID 49 (D): CA 56.988 56.988 56.272 0.716 RESID 49 (D): CB 41.080 41.080 40.523 0.557 RESID 49 (D): H 7.839 7.839 7.698 0.141 RESID 50 (G): N 115.583 115.583 116.359 -0.776 RESID 50 (G): C 173.522 173.522 175.216 -1.694 RESID 50 (G): CA 46.284 46.284 45.560 0.724 RESID 50 (G): H 9.371 9.371 8.942 0.429 RESID 51 (R): N 122.794 122.794 122.270 0.524 RESID 51 (R): HA 4.658 4.658 4.641 0.017 RESID 51 (R): C 176.977 176.977 176.901 0.076 RESID 51 (R): CA 54.752 54.752 54.537 0.215 RESID 51 (R): CB 31.083 31.083 29.577 1.506 RESID 51 (R): H 8.199 8.199 8.051 0.148 RESID 52 (E): N 117.957 117.957 118.039 -0.082 RESID 52 (E): HA 4.074 4.074 4.115 -0.041 RESID 52 (E): C 178.254 178.254 176.383 1.871 RESID 52 (E): CA 61.230 61.230 58.556 2.674 RESID 52 (E): CB 28.808 28.808 29.005 -0.197 RESID 52 (E): H 8.992 8.992 8.629 0.363 RESID 53 (R): N 116.423 116.423 116.978 -0.555 RESID 53 (R): HA 4.564 4.564 4.545 0.019 RESID 53 (R): C 177.327 177.327 175.318 2.009 RESID 53 (R): CA 55.480 55.480 55.925 -0.445 RESID 53 (R): CB 29.265 29.265 30.206 -0.941 RESID 53 (R): H 8.513 8.513 7.913 0.600 RESID 54 (D): N 118.043 118.043 120.132 -2.089 RESID 54 (D): HA 4.815 4.815 4.806 0.009 RESID 54 (D): C 176.941 176.941 175.281 1.660 RESID 54 (D): CB 40.747 40.747 43.762 -3.015 RESID 54 (D): H 7.933 7.933 8.027 -0.094 RESID 55 (C): N 118.999 118.999 118.463 0.536 RESID 55 (C): HA 4.977 4.977 4.176 0.801 RESID 55 (C): C 175.757 175.757 175.374 0.383 RESID 55 (C): CA 55.989 55.989 60.958 -4.969 RESID 55 (C): CB 38.434 38.434 27.258 11.176 RESID 55 (C): H 8.222 8.222 7.599 0.623 RESID 56 (C): N 121.139 121.139 120.097 1.042 RESID 56 (C): HA 4.334 4.334 4.317 0.017 RESID 56 (C): C 171.957 171.957 175.577 -3.620 RESID 56 (C): CA 54.491 54.491 59.849 -5.358 RESID 56 (C): CB 41.013 41.013 28.321 12.692 RESID 56 (C): H 8.999 8.999 8.104 0.895 RESID 57 (A): N 120.553 120.553 124.541 -3.988 RESID 57 (A): HA 4.073 4.073 4.136 -0.063 RESID 57 (A): C 178.248 178.248 178.329 -0.081 RESID 57 (A): CA 53.764 53.764 53.281 0.483 RESID 57 (A): CB 18.397 18.397 18.477 -0.080 RESID 57 (A): H 8.084 8.084 8.537 -0.453 RESID 58 (G): N 110.247 110.247 111.537 -1.290 RESID 58 (G): C 173.204 173.204 174.053 -0.849 RESID 58 (G): CA 44.758 44.758 44.788 -0.030 RESID 58 (G): H 8.713 8.713 8.580 0.133 RESID 59 (L): N 120.155 120.155 121.479 -1.324 RESID 59 (L): HA 4.966 4.966 4.597 0.369 RESID 59 (L): C 175.349 175.349 176.106 -0.757 RESID 59 (L): CA 52.445 52.445 54.697 -2.252 RESID 59 (L): CB 44.484 44.484 43.435 1.049 RESID 59 (L): H 7.901 7.901 7.384 0.517 RESID 60 (E): N 117.726 117.726 114.970 2.756 RESID 60 (E): HA 4.679 4.679 4.507 0.172 RESID 60 (E): C 174.016 174.016 174.565 -0.549 RESID 60 (E): CB 32.595 32.595 32.126 0.469 RESID 60 (E): H 9.145 9.145 8.149 0.996 RESID 61 (C): N 122.299 122.299 121.742 0.557 RESID 61 (C): HA 4.846 4.846 4.540 0.306 RESID 61 (C): C 173.374 173.374 174.776 -1.402 RESID 61 (C): CB 39.474 39.474 25.567 13.907 RESID 61 (C): H 9.064 9.064 8.887 0.177 RESID 62 (W): N 135.668 135.668 130.602 5.066 RESID 62 (W): HA 4.898 4.898 4.672 0.226 RESID 62 (W): C 174.430 174.430 174.684 -0.254 RESID 62 (W): CA 56.466 56.466 55.236 1.230 RESID 62 (W): CB 30.985 30.985 30.765 0.220 RESID 62 (W): H 9.434 9.434 8.696 0.738 RESID 63 (K): N 128.624 128.624 128.961 -0.337 RESID 63 (K): HA 4.347 4.347 4.677 -0.330 RESID 63 (K): C 175.409 175.409 175.647 -0.238 RESID 63 (K): CA 55.621 55.621 54.797 0.824 RESID 63 (K): CB 32.518 32.518 32.550 -0.032 RESID 63 (K): H 8.392 8.392 8.628 -0.236 RESID 64 (R): N 125.507 125.507 124.952 0.555 RESID 64 (R): HA 3.935 3.935 4.311 -0.376 RESID 64 (R): C 175.704 175.704 174.539 1.165 RESID 64 (R): CA 55.854 55.854 55.303 0.551 RESID 64 (R): CB 32.496 32.496 32.401 0.095 RESID 64 (R): H 7.877 7.877 8.027 -0.150 RESID 65 (S): N 115.709 115.709 117.994 -2.285 RESID 65 (S): HA 4.306 4.306 4.835 -0.529 RESID 65 (S): C 175.289 175.289 175.217 0.072 RESID 65 (S): CA 58.778 58.778 57.411 1.367 RESID 65 (S): CB 63.667 63.667 65.266 -1.599 RESID 65 (S): H 8.198 8.198 8.259 -0.061 RESID 66 (G): N 110.671 110.671 112.948 -2.277 RESID 66 (G): C 174.634 174.634 174.888 -0.254 RESID 66 (G): CA 46.080 46.080 45.063 1.017 RESID 66 (G): H 8.675 8.675 8.698 -0.023 RESID 67 (N): N 118.608 118.608 118.505 0.103 RESID 67 (N): HA 4.662 4.662 4.842 -0.180 RESID 67 (N): C 175.108 175.108 175.676 -0.568 RESID 67 (N): CA 52.755 52.755 54.716 -1.961 RESID 67 (N): CB 38.500 38.500 39.836 -1.336 RESID 67 (N): H 8.374 8.374 8.692 -0.318 RESID 68 (K): N 119.218 119.218 118.162 1.056 RESID 68 (K): HA 4.330 4.330 4.405 -0.075 RESID 68 (K): C 176.405 176.405 175.233 1.172 RESID 68 (K): CA 56.407 56.407 55.530 0.877 RESID 68 (K): CB 33.907 33.907 33.194 0.713 RESID 68 (K): H 7.816 7.816 7.643 0.173 RESID 69 (S): N 115.165 115.165 115.044 0.121 RESID 69 (S): HA 4.615 4.615 4.410 0.205 RESID 69 (S): C 174.381 174.381 174.514 -0.133 RESID 69 (S): CA 57.773 57.773 58.699 -0.926 RESID 69 (S): CB 64.533 64.533 63.465 1.068 RESID 69 (S): H 8.176 8.176 8.345 -0.169 RESID 70 (S): N 121.583 121.583 116.379 5.204 RESID 70 (S): HA 5.011 5.011 4.385 0.626 RESID 70 (S): C 175.256 175.256 173.938 1.318 RESID 70 (S): CA 58.455 58.455 59.192 -0.737 RESID 70 (S): CB 63.987 63.987 63.373 0.613 RESID 70 (S): H 9.539 9.539 8.199 1.340 RESID 71 (V): N 115.977 115.977 119.911 -3.934 RESID 71 (V): HA 5.338 5.338 4.918 0.420 RESID 71 (V): C 176.220 176.220 174.596 1.624 RESID 71 (V): CA 58.655 58.655 59.511 -0.856 RESID 71 (V): CB 37.422 37.422 34.925 2.497 RESID 71 (V): H 8.502 8.502 7.866 0.636 RESID 72 (C): N 120.794 120.794 119.248 1.546 RESID 72 (C): HA 5.025 5.025 5.507 -0.482 RESID 72 (C): C 174.142 174.142 174.675 -0.533 RESID 72 (C): CA 54.465 54.465 58.031 -3.566 RESID 72 (C): CB 38.458 38.458 28.552 9.905 RESID 72 (C): H 8.557 8.557 8.113 0.444 RESID 73 (A): N 130.318 130.318 125.563 4.755 RESID 73 (A): HA 4.460 4.460 4.670 -0.210 RESID 73 (A): CA 49.597 49.597 49.563 0.034 RESID 73 (A): CB 21.534 21.534 20.577 0.957 RESID 73 (A): H 9.629 9.629 8.529 1.100 RESID 74 (P): HA 4.500 4.500 4.489 0.011 RESID 74 (P): C 176.504 176.504 176.546 -0.042 RESID 74 (P): CA 63.219 63.219 61.993 1.226 RESID 74 (P): CB 31.903 31.903 32.248 -0.346 RESID 75 (I): N 122.019 122.019 113.867 8.152 RESID 75 (I): HA 3.944 3.944 3.920 0.024 RESID 75 (I): C 175.793 175.793 176.479 -0.686 RESID 75 (I): CA 62.346 62.346 61.483 0.863 RESID 75 (I): CB 38.969 38.969 37.634 1.335 RESID 75 (I): H 7.769 7.769 7.854 -0.085 N HA C CA CB H RESID 3 (E): 0.020 -0.056 -0.428 -0.094 -0.689 -0.274 RESID 4 (C): 3.447 0.050 -1.876 ----- 12.770 -0.190 RESID 5 (I): -0.537 -0.138 -2.003 0.634 1.190 0.851 RESID 6 (R): -1.543 -0.251 -1.733 -0.424 1.239 -0.913 RESID 7 (K): -6.302 -0.658 -1.334 0.888 -0.153 -0.820 RESID 8 (W): -7.028 -0.068 -0.535 -0.143 0.820 1.218 RESID 9 (L): 0.709 0.033 0.534 ----- -2.543 -0.210 RESID 10 (S): -0.564 -0.118 ----- ----- -0.069 0.087 RESID 11 (C): -3.455 0.180 ----- ----- 16.311 -0.530 RESID 12 (V): ----- -0.105 ----- -0.535 ----- -0.278 RESID 15 (K): -5.252 0.229 0.128 1.343 0.245 -0.564 RESID 16 (N): -3.136 0.388 1.535 -1.991 0.826 0.162 RESID 17 (D): 0.386 0.034 1.236 ----- 0.659 -0.439 RESID 18 (C): 1.403 0.648 1.468 ----- 11.271 0.784 RESID 19 (C): 7.974 0.030 -1.018 -3.432 11.197 1.015 RESID 20 (E): -4.991 -0.360 -0.033 0.830 0.244 -0.699 RESID 21 (G): 0.407 ----- -0.315 -0.601 ----- 0.250 RESID 22 (L): 2.001 -0.165 -0.983 -0.722 -1.292 0.462 RESID 23 (E): -1.400 0.057 -0.779 -1.038 -2.046 0.563 RESID 24 (C): 3.076 0.240 ----- ----- 13.889 0.313 RESID 25 (Y): 5.934 0.216 -0.622 ----- 1.795 1.035 RESID 26 (K): 2.662 -0.004 -0.953 0.195 0.124 0.737 RESID 27 (R): 0.181 -0.080 -1.112 0.592 -0.615 -0.888 RESID 28 (R): -3.223 -0.623 -0.206 0.154 -0.414 -0.093 RESID 29 (H): -0.971 -0.415 -0.699 -0.747 -2.197 0.631 RESID 30 (S): -1.834 -0.069 0.511 0.213 -1.489 0.519 RESID 31 (F): -1.114 0.230 ----- ----- 0.986 -0.559 RESID 32 (E): ----- 0.257 ----- ----- -0.114 ----- RESID 33 (V): 5.511 0.542 0.784 -0.865 2.324 0.404 RESID 34 (C): 0.041 -0.048 -0.113 -4.732 13.854 -0.672 RESID 35 (V): 5.168 0.342 ----- 0.192 -0.345 0.698 RESID 36 (P): ----- -0.286 -0.185 1.209 0.207 ----- RESID 37 (I): -0.262 -0.259 ----- 0.935 1.698 0.088 RESID 38 (P): ----- -0.217 0.243 0.512 -0.284 ----- RESID 39 (G): 0.450 ----- -0.356 0.222 ----- 0.345 RESID 40 (F): 0.699 -0.136 0.016 0.419 -0.205 0.200 RESID 41 (C): -0.362 -0.004 -0.129 -1.439 13.419 -0.279 RESID 42 (L): 0.711 -0.576 -2.593 0.752 -1.004 0.501 RESID 43 (V): 0.208 -0.642 -2.053 -0.234 -1.409 -0.899 RESID 44 (K): 0.395 -0.888 1.089 0.842 0.208 -1.095 RESID 45 (W): -1.051 -0.366 0.277 1.617 -2.323 1.797 RESID 46 (K): 0.508 -0.411 0.962 0.501 -1.800 0.590 RESID 47 (Q): 0.930 0.514 0.337 ----- -0.413 -0.124 RESID 48 (C): -4.791 0.054 -1.374 ----- 15.024 0.023 RESID 49 (D): -0.158 0.069 0.163 0.716 0.557 0.141 RESID 50 (G): -0.776 ----- -1.694 0.724 ----- 0.429 RESID 51 (R): 0.524 0.017 0.076 0.215 1.506 0.148 RESID 52 (E): -0.082 -0.041 1.871 2.674 -0.197 0.363 RESID 53 (R): -0.555 0.019 2.009 -0.445 -0.941 0.600 RESID 54 (D): -2.089 0.009 1.660 ----- -3.015 -0.094 RESID 55 (C): 0.536 0.801 0.383 -4.969 11.176 0.623 RESID 56 (C): 1.042 0.017 -3.620 -5.358 12.692 0.895 RESID 57 (A): -3.988 -0.063 -0.081 0.483 -0.080 -0.453 RESID 58 (G): -1.290 ----- -0.849 -0.030 ----- 0.133 RESID 59 (L): -1.324 0.369 -0.757 -2.252 1.049 0.517 RESID 60 (E): 2.756 0.172 -0.549 ----- 0.469 0.996 RESID 61 (C): 0.557 0.306 -1.402 ----- 13.907 0.177 RESID 62 (W): 5.066 0.226 -0.254 1.230 0.220 0.738 RESID 63 (K): -0.337 -0.330 -0.238 0.824 -0.032 -0.236 RESID 64 (R): 0.555 -0.376 1.165 0.551 0.095 -0.150 RESID 65 (S): -2.285 -0.529 0.072 1.367 -1.599 -0.061 RESID 66 (G): -2.277 ----- -0.254 1.017 ----- -0.023 RESID 67 (N): 0.103 -0.180 -0.568 -1.961 -1.336 -0.318 RESID 68 (K): 1.056 -0.075 1.172 0.877 0.713 0.173 RESID 69 (S): 0.121 0.205 -0.133 -0.926 1.068 -0.169 RESID 70 (S): 5.204 0.626 1.318 -0.737 0.613 1.340 RESID 71 (V): -3.934 0.420 1.624 -0.856 2.497 0.636 RESID 72 (C): 1.546 -0.482 -0.533 -3.566 9.905 0.444 RESID 73 (A): 4.755 -0.210 ----- 0.034 0.957 1.100 RESID 74 (P): ----- 0.011 -0.042 1.226 -0.346 ----- RESID 75 (I): 8.152 0.024 -0.686 0.863 1.335 -0.085 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 66 Average Difference: -0.119 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 77 Average Difference: -0.015 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 63 Average Difference: 0.204 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 56 Average Difference: 0.237 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 5.680 ppm Count: 66 Average Difference: -2.303 +/- 5.231 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 67 Average Difference: -0.173 +/- 0.603 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.800 -0.089 RESID 2 (N): C 174.785 174.785 175.209 -0.424 RESID 2 (N): CB 38.820 38.820 38.873 -0.053 RESID 3 (E): N 121.744 121.744 123.876 -2.132 RESID 3 (E): HA 4.348 4.348 4.387 -0.039 RESID 3 (E): C 176.060 176.060 176.019 0.041 RESID 3 (E): CA 56.267 56.267 56.013 0.254 RESID 3 (E): CB 30.187 30.187 30.552 -0.365 RESID 3 (E): H 8.470 8.470 8.660 -0.190 RESID 4 (C): N 119.765 119.765 116.626 3.139 RESID 4 (C): HA 4.797 4.797 4.755 0.042 RESID 4 (C): C 173.263 173.263 175.450 -2.187 RESID 4 (C): CB 42.301 42.301 29.488 12.813 RESID 4 (C): H 8.317 8.317 8.341 -0.024 RESID 5 (I): N 122.940 122.940 123.450 -0.510 RESID 5 (I): HA 3.888 3.888 4.039 -0.151 RESID 5 (I): C 173.890 173.890 175.893 -2.003 RESID 5 (I): CA 62.516 62.516 61.948 0.568 RESID 5 (I): CB 39.280 39.280 37.955 1.325 RESID 5 (I): H 8.912 8.912 8.079 0.833 RESID 6 (R): N 125.981 125.981 127.363 -1.382 RESID 6 (R): HA 3.862 3.862 4.100 -0.238 RESID 6 (R): C 174.259 174.259 176.152 -1.893 RESID 6 (R): CA 56.018 56.018 56.575 -0.556 RESID 6 (R): CB 31.777 31.777 30.632 1.145 RESID 6 (R): H 7.528 7.528 8.325 -0.797 RESID 7 (K): N 116.267 116.267 121.124 -4.857 RESID 7 (K): HA 3.286 3.286 3.948 -0.662 RESID 7 (K): C 175.417 175.417 176.750 -1.333 RESID 7 (K): CA 58.323 58.323 57.258 1.065 RESID 7 (K): CB 32.671 32.671 32.895 -0.224 RESID 7 (K): H 7.558 7.558 8.352 -0.794 RESID 8 (W): N 115.300 115.300 121.379 -6.079 RESID 8 (W): HA 4.260 4.260 4.323 -0.063 RESID 8 (W): C 175.069 175.069 175.767 -0.698 RESID 8 (W): CA 58.008 58.008 58.204 -0.196 RESID 8 (W): CB 27.687 27.687 26.813 0.874 RESID 8 (W): H 9.357 9.357 8.134 1.223 RESID 9 (L): N 120.240 120.240 118.623 1.617 RESID 9 (L): HA 4.697 4.697 4.631 0.066 RESID 9 (L): C 176.636 176.636 176.391 0.245 RESID 9 (L): CB 42.248 42.248 44.319 -2.071 RESID 9 (L): H 7.701 7.701 7.953 -0.252 RESID 10 (S): N 110.077 110.077 110.385 -0.308 RESID 10 (S): HA 4.704 4.704 4.722 -0.018 RESID 10 (S): CB 64.064 64.064 64.545 -0.481 RESID 10 (S): H 8.148 8.148 8.052 0.096 RESID 11 (C): N 121.141 121.141 123.952 -2.811 RESID 11 (C): HA 4.870 4.870 4.720 0.150 RESID 11 (C): CB 44.031 44.031 27.535 16.497 RESID 11 (C): H 8.580 8.580 8.894 -0.314 RESID 12 (V): HA 3.565 3.565 3.770 -0.205 RESID 12 (V): CA 65.197 65.197 65.223 -0.026 RESID 12 (V): H 7.776 7.776 8.110 -0.334 RESID 15 (K): N 117.195 117.195 123.781 -6.586 RESID 15 (K): HA 4.359 4.359 4.124 0.235 RESID 15 (K): C 177.505 177.505 178.794 -1.289 RESID 15 (K): CA 59.442 59.442 58.877 0.565 RESID 15 (K): CB 32.571 32.571 32.626 -0.055 RESID 15 (K): H 7.936 7.936 8.688 -0.752 RESID 16 (N): N 115.005 115.005 118.428 -3.423 RESID 16 (N): HA 5.075 5.075 4.515 0.560 RESID 16 (N): C 176.707 176.707 175.357 1.350 RESID 16 (N): CA 53.010 53.010 55.172 -2.162 RESID 16 (N): CB 39.169 39.169 38.559 0.610 RESID 16 (N): H 8.644 8.644 8.214 0.430 RESID 17 (D): N 118.040 118.040 118.769 -0.729 RESID 17 (D): HA 4.863 4.863 4.792 0.071 RESID 17 (D): C 176.756 176.756 176.243 0.513 RESID 17 (D): CB 41.010 41.010 40.059 0.951 RESID 17 (D): H 7.592 7.592 8.087 -0.495 RESID 18 (C): N 119.499 119.499 117.357 2.142 RESID 18 (C): HA 4.900 4.900 4.330 0.570 RESID 18 (C): C 176.186 176.186 174.671 1.515 RESID 18 (C): CB 38.887 38.887 27.599 11.288 RESID 18 (C): H 8.729 8.729 7.646 1.083 RESID 19 (C): N 120.655 120.655 112.617 8.038 RESID 19 (C): HA 4.415 4.415 4.368 0.047 RESID 19 (C): C 171.719 171.719 172.751 -1.032 RESID 19 (C): CA 54.569 54.569 58.130 -3.561 RESID 19 (C): CB 40.917 40.917 29.624 11.293 RESID 19 (C): H 9.086 9.086 8.146 0.940 RESID 20 (E): N 118.445 118.445 122.956 -4.511 RESID 20 (E): HA 3.931 3.931 4.312 -0.381 RESID 20 (E): C 176.509 176.509 176.735 -0.226 RESID 20 (E): CA 57.820 57.820 56.964 0.856 RESID 20 (E): CB 29.903 29.903 29.827 0.076 RESID 20 (E): H 8.155 8.155 8.866 -0.711 RESID 21 (G): N 113.662 113.662 113.405 0.257 RESID 21 (G): C 172.614 172.614 172.806 -0.192 RESID 21 (G): CA 43.531 43.531 44.320 -0.789 RESID 21 (G): H 8.719 8.719 8.540 0.179 RESID 22 (L): N 120.372 120.372 118.389 1.983 RESID 22 (L): HA 5.081 5.081 4.975 0.106 RESID 22 (L): C 174.927 174.927 175.603 -0.676 RESID 22 (L): CA 52.450 52.450 53.137 -0.687 RESID 22 (L): CB 44.511 44.511 45.570 -1.059 RESID 22 (L): H 7.641 7.641 7.117 0.524 RESID 23 (E): N 117.193 117.193 119.801 -2.608 RESID 23 (E): HA 4.708 4.708 4.680 0.028 RESID 23 (E): C 173.821 173.821 174.770 -0.949 RESID 23 (E): CA 53.332 53.332 54.529 -1.197 RESID 23 (E): CB 32.486 32.486 34.531 -2.045 RESID 23 (E): H 9.299 9.299 8.793 0.506 RESID 24 (C): N 123.260 123.260 121.325 1.935 RESID 24 (C): HA 4.801 4.801 4.593 0.208 RESID 24 (C): CB 40.295 40.295 25.816 14.479 RESID 24 (C): H 8.953 8.953 8.494 0.459 RESID 25 (Y): N 134.523 134.523 130.046 4.477 RESID 25 (Y): HA 4.813 4.813 4.699 0.114 RESID 25 (Y): C 173.768 173.768 174.471 -0.703 RESID 25 (Y): CB 43.346 43.346 41.736 1.610 RESID 25 (Y): H 9.338 9.338 8.179 1.159 RESID 26 (K): N 127.496 127.496 120.960 6.536 RESID 26 (K): HA 4.096 4.096 4.700 -0.604 RESID 26 (K): C 174.360 174.360 175.282 -0.922 RESID 26 (K): CA 55.938 55.938 54.727 1.211 RESID 26 (K): CB 32.667 32.667 35.059 -2.392 RESID 26 (K): H 8.176 8.176 7.536 0.640 RESID 27 (R): N 125.899 125.899 122.651 3.248 RESID 27 (R): HA 4.225 4.225 4.656 -0.431 RESID 27 (R): C 174.385 174.385 176.596 -2.211 RESID 27 (R): CA 55.989 55.989 54.714 1.275 RESID 27 (R): CB 32.009 32.009 31.189 0.820 RESID 27 (R): H 7.493 7.493 8.344 -0.851 RESID 28 (R): N 121.214 121.214 120.472 0.742 RESID 28 (R): HA 3.912 3.912 4.363 -0.451 RESID 28 (R): C 176.613 176.613 177.438 -0.825 RESID 28 (R): CA 57.614 57.614 57.831 -0.217 RESID 28 (R): CB 29.675 29.675 30.338 -0.663 RESID 28 (R): H 8.519 8.519 8.680 -0.161 RESID 29 (H): N 116.413 116.413 116.054 0.359 RESID 29 (H): HA 4.480 4.480 4.806 -0.326 RESID 29 (H): C 174.166 174.166 175.171 -1.005 RESID 29 (H): CA 56.020 56.020 55.733 0.287 RESID 29 (H): CB 28.134 28.134 30.733 -2.599 RESID 29 (H): H 8.771 8.771 8.049 0.722 RESID 30 (S): N 113.403 113.403 117.119 -3.716 RESID 30 (S): HA 4.469 4.469 4.524 -0.055 RESID 30 (S): C 173.332 173.332 174.246 -0.914 RESID 30 (S): CA 57.257 57.257 58.287 -1.030 RESID 30 (S): CB 63.559 63.559 63.890 -0.331 RESID 30 (S): H 7.826 7.826 8.025 -0.199 RESID 31 (F): N 118.662 118.662 121.907 -3.245 RESID 31 (F): HA 4.793 4.793 4.452 0.341 RESID 31 (F): CB 40.312 40.312 39.273 1.038 RESID 31 (F): H 7.801 7.801 8.633 -0.832 RESID 32 (E): HA 4.610 4.610 4.319 0.291 RESID 32 (E): CB 30.289 30.289 30.580 -0.291 RESID 33 (V): N 121.027 121.027 116.664 4.363 RESID 33 (V): HA 5.101 5.101 4.512 0.589 RESID 33 (V): C 175.754 175.754 175.352 0.402 RESID 33 (V): CA 58.545 58.545 60.092 -1.547 RESID 33 (V): CB 37.464 37.464 35.332 2.132 RESID 33 (V): H 8.581 8.581 7.963 0.618 RESID 34 (C): N 119.365 119.365 119.156 0.209 RESID 34 (C): HA 5.064 5.064 5.045 0.019 RESID 34 (C): C 174.853 174.853 175.257 -0.404 RESID 34 (C): CA 54.695 54.695 59.634 -4.939 RESID 34 (C): CB 39.974 39.974 26.124 13.850 RESID 34 (C): H 7.968 7.968 8.593 -0.625 RESID 35 (V): N 122.141 122.141 115.189 6.952 RESID 35 (V): HA 4.468 4.468 4.113 0.355 RESID 35 (V): CA 58.030 58.030 57.950 0.080 RESID 35 (V): CB 33.216 33.216 33.642 -0.427 RESID 35 (V): H 9.611 9.611 8.728 0.883 RESID 36 (P): HA 4.398 4.398 4.592 -0.194 RESID 36 (P): C 176.509 176.509 176.796 -0.287 RESID 36 (P): CA 63.320 63.320 62.128 1.192 RESID 36 (P): CB 32.112 32.112 31.585 0.526 RESID 37 (I): N 125.294 125.294 126.967 -1.673 RESID 37 (I): HA 4.131 4.131 4.279 -0.148 RESID 37 (I): CA 59.790 59.790 59.678 0.112 RESID 37 (I): CB 39.566 39.566 38.030 1.536 RESID 37 (I): H 7.927 7.927 7.822 0.105 RESID 38 (P): HA 4.337 4.337 4.513 -0.176 RESID 38 (P): C 177.800 177.800 177.476 0.324 RESID 38 (P): CA 64.094 64.094 63.607 0.487 RESID 38 (P): CB 31.731 31.731 31.750 -0.019 RESID 39 (G): N 112.745 112.745 113.004 -0.259 RESID 39 (G): C 174.463 174.463 174.751 -0.288 RESID 39 (G): CA 45.463 45.463 45.063 0.400 RESID 39 (G): H 8.843 8.843 8.511 0.332 RESID 40 (F): N 120.803 120.803 120.770 0.033 RESID 40 (F): HA 4.321 4.321 4.385 -0.064 RESID 40 (F): C 174.706 174.706 174.989 -0.283 RESID 40 (F): CA 59.668 59.668 58.787 0.881 RESID 40 (F): CB 39.815 39.815 39.881 -0.066 RESID 40 (F): H 7.762 7.762 7.650 0.112 RESID 41 (C): N 120.807 120.807 122.853 -2.046 RESID 41 (C): HA 4.574 4.574 4.632 -0.058 RESID 41 (C): C 171.732 171.732 171.979 -0.247 RESID 41 (C): CA 53.666 53.666 56.501 -2.835 RESID 41 (C): CB 44.109 44.109 29.936 14.173 RESID 41 (C): H 7.040 7.040 7.610 -0.570 RESID 42 (L): N 119.987 119.987 119.365 0.622 RESID 42 (L): HA 4.272 4.272 4.837 -0.565 RESID 42 (L): C 173.872 173.872 176.474 -2.602 RESID 42 (L): CA 54.003 54.003 53.305 0.698 RESID 42 (L): CB 43.826 43.826 44.830 -1.004 RESID 42 (L): H 8.728 8.728 8.217 0.511 RESID 43 (V): N 115.632 115.632 115.505 0.127 RESID 43 (V): HA 3.808 3.808 4.421 -0.613 RESID 43 (V): C 173.751 173.751 175.853 -2.102 RESID 43 (V): CA 60.258 60.258 60.468 -0.210 RESID 43 (V): CB 32.857 32.857 34.074 -1.217 RESID 43 (V): H 7.192 7.192 8.084 -0.892 RESID 44 (K): N 117.023 117.023 117.183 -0.160 RESID 44 (K): HA 3.230 3.230 4.156 -0.926 RESID 44 (K): C 176.385 176.385 175.381 1.004 RESID 44 (K): CA 58.773 58.773 58.112 0.661 RESID 44 (K): CB 32.031 32.031 31.640 0.391 RESID 44 (K): H 7.531 7.531 8.590 -1.059 RESID 45 (W): N 117.377 117.377 118.357 -0.980 RESID 45 (W): HA 4.447 4.447 4.799 -0.352 RESID 45 (W): C 175.675 175.675 175.026 0.649 RESID 45 (W): CA 58.021 58.021 56.128 1.893 RESID 45 (W): CB 27.995 27.995 30.700 -2.705 RESID 45 (W): H 9.364 9.364 7.626 1.738 RESID 46 (K): N 119.913 119.913 119.963 -0.050 RESID 46 (K): HA 4.390 4.390 4.757 -0.367 RESID 46 (K): C 176.776 176.776 175.913 0.863 RESID 46 (K): CA 55.161 55.161 54.738 0.423 RESID 46 (K): CB 33.666 33.666 35.117 -1.451 RESID 46 (K): H 7.985 7.985 7.453 0.532 RESID 47 (Q): N 121.031 121.031 120.304 0.727 RESID 47 (Q): HA 4.879 4.879 4.354 0.525 RESID 47 (Q): C 177.118 177.118 176.794 0.324 RESID 47 (Q): CB 28.555 28.555 28.947 -0.392 RESID 47 (Q): H 8.623 8.623 8.751 -0.128 RESID 48 (C): N 115.456 115.456 120.765 -5.309 RESID 48 (C): HA 4.756 4.756 4.657 0.099 RESID 48 (C): C 173.978 173.978 175.568 -1.590 RESID 48 (C): CB 43.989 43.989 28.828 15.161 RESID 48 (C): H 8.365 8.365 8.510 -0.145 RESID 49 (D): N 123.208 123.208 123.853 -0.645 RESID 49 (D): HA 4.448 4.448 4.420 0.028 RESID 49 (D): C 177.773 177.773 177.038 0.735 RESID 49 (D): CA 56.988 56.988 56.024 0.964 RESID 49 (D): CB 41.080 41.080 40.900 0.180 RESID 49 (D): H 7.839 7.839 7.648 0.191 RESID 50 (G): N 115.583 115.583 115.277 0.306 RESID 50 (G): C 173.522 173.522 175.067 -1.545 RESID 50 (G): CA 46.284 46.284 46.036 0.248 RESID 50 (G): H 9.371 9.371 9.070 0.301 RESID 51 (R): N 122.794 122.794 122.301 0.493 RESID 51 (R): HA 4.658 4.658 4.605 0.053 RESID 51 (R): C 176.977 176.977 176.853 0.124 RESID 51 (R): CA 54.752 54.752 54.764 -0.012 RESID 51 (R): CB 31.083 31.083 29.817 1.266 RESID 51 (R): H 8.199 8.199 7.978 0.221 RESID 52 (E): N 117.957 117.957 118.897 -0.940 RESID 52 (E): HA 4.074 4.074 4.099 -0.025 RESID 52 (E): C 178.254 178.254 176.490 1.764 RESID 52 (E): CA 61.230 61.230 58.598 2.632 RESID 52 (E): CB 28.808 28.808 29.265 -0.457 RESID 52 (E): H 8.992 8.992 8.694 0.298 RESID 53 (R): N 116.423 116.423 116.772 -0.349 RESID 53 (R): HA 4.564 4.564 4.565 -0.001 RESID 53 (R): C 177.327 177.327 175.266 2.061 RESID 53 (R): CA 55.480 55.480 55.958 -0.478 RESID 53 (R): CB 29.265 29.265 30.095 -0.830 RESID 53 (R): H 8.513 8.513 7.948 0.565 RESID 54 (D): N 118.043 118.043 120.283 -2.240 RESID 54 (D): HA 4.815 4.815 4.770 0.045 RESID 54 (D): C 176.941 176.941 175.425 1.516 RESID 54 (D): CB 40.747 40.747 43.112 -2.365 RESID 54 (D): H 7.933 7.933 8.005 -0.072 RESID 55 (C): N 118.999 118.999 117.694 1.305 RESID 55 (C): HA 4.977 4.977 4.198 0.779 RESID 55 (C): C 175.757 175.757 175.507 0.250 RESID 55 (C): CA 55.989 55.989 60.883 -4.894 RESID 55 (C): CB 38.434 38.434 27.246 11.188 RESID 55 (C): H 8.222 8.222 7.491 0.731 RESID 56 (C): N 121.139 121.139 119.961 1.178 RESID 56 (C): HA 4.334 4.334 4.304 0.030 RESID 56 (C): C 171.957 171.957 175.577 -3.620 RESID 56 (C): CA 54.491 54.491 59.862 -5.371 RESID 56 (C): CB 41.013 41.013 28.307 12.706 RESID 56 (C): H 8.999 8.999 8.089 0.910 RESID 57 (A): N 120.553 120.553 124.574 -4.021 RESID 57 (A): HA 4.073 4.073 4.126 -0.053 RESID 57 (A): C 178.248 178.248 178.245 0.003 RESID 57 (A): CA 53.764 53.764 53.204 0.560 RESID 57 (A): CB 18.397 18.397 18.336 0.061 RESID 57 (A): H 8.084 8.084 8.549 -0.465 RESID 58 (G): N 110.247 110.247 111.671 -1.424 RESID 58 (G): C 173.204 173.204 173.874 -0.670 RESID 58 (G): CA 44.758 44.758 44.739 0.019 RESID 58 (G): H 8.713 8.713 8.579 0.134 RESID 59 (L): N 120.155 120.155 121.538 -1.383 RESID 59 (L): HA 4.966 4.966 4.558 0.408 RESID 59 (L): C 175.349 175.349 176.021 -0.672 RESID 59 (L): CA 52.445 52.445 54.716 -2.271 RESID 59 (L): CB 44.484 44.484 43.448 1.036 RESID 59 (L): H 7.901 7.901 7.354 0.547 RESID 60 (E): N 117.726 117.726 114.201 3.525 RESID 60 (E): HA 4.679 4.679 4.490 0.189 RESID 60 (E): C 174.016 174.016 174.655 -0.639 RESID 60 (E): CB 32.595 32.595 32.181 0.414 RESID 60 (E): H 9.145 9.145 8.096 1.049 RESID 61 (C): N 122.299 122.299 122.627 -0.328 RESID 61 (C): HA 4.846 4.846 4.417 0.429 RESID 61 (C): C 173.374 173.374 174.856 -1.482 RESID 61 (C): CB 39.474 39.474 25.398 14.076 RESID 61 (C): H 9.064 9.064 9.012 0.052 RESID 62 (W): N 135.668 135.668 130.968 4.700 RESID 62 (W): HA 4.898 4.898 4.589 0.309 RESID 62 (W): C 174.430 174.430 174.893 -0.463 RESID 62 (W): CA 56.466 56.466 55.189 1.277 RESID 62 (W): CB 30.985 30.985 30.988 -0.003 RESID 62 (W): H 9.434 9.434 8.519 0.915 RESID 63 (K): N 128.624 128.624 128.061 0.563 RESID 63 (K): HA 4.347 4.347 4.349 -0.002 RESID 63 (K): C 175.409 175.409 175.623 -0.214 RESID 63 (K): CA 55.621 55.621 55.083 0.538 RESID 63 (K): CB 32.518 32.518 32.282 0.236 RESID 63 (K): H 8.392 8.392 8.578 -0.186 RESID 64 (R): N 125.507 125.507 123.983 1.524 RESID 64 (R): HA 3.935 3.935 4.302 -0.367 RESID 64 (R): C 175.704 175.704 174.828 0.876 RESID 64 (R): CA 55.854 55.854 55.444 0.409 RESID 64 (R): CB 32.496 32.496 31.964 0.532 RESID 64 (R): H 7.877 7.877 8.046 -0.169 RESID 65 (S): N 115.709 115.709 118.545 -2.836 RESID 65 (S): HA 4.306 4.306 4.653 -0.347 RESID 65 (S): C 175.289 175.289 174.978 0.311 RESID 65 (S): CA 58.778 58.778 57.788 0.991 RESID 65 (S): CB 63.667 63.667 64.188 -0.520 RESID 65 (S): H 8.198 8.198 8.438 -0.240 RESID 66 (G): N 110.671 110.671 114.523 -3.852 RESID 66 (G): C 174.634 174.634 174.806 -0.172 RESID 66 (G): CA 46.080 46.080 45.173 0.907 RESID 66 (G): H 8.675 8.675 8.712 -0.037 RESID 67 (N): N 118.608 118.608 117.805 0.803 RESID 67 (N): HA 4.662 4.662 4.786 -0.124 RESID 67 (N): C 175.108 175.108 175.071 0.037 RESID 67 (N): CA 52.755 52.755 54.008 -1.253 RESID 67 (N): CB 38.500 38.500 39.169 -0.669 RESID 67 (N): H 8.374 8.374 8.411 -0.037 RESID 68 (K): N 119.218 119.218 118.501 0.717 RESID 68 (K): HA 4.330 4.330 4.404 -0.074 RESID 68 (K): C 176.405 176.405 175.208 1.197 RESID 68 (K): CA 56.407 56.407 55.305 1.102 RESID 68 (K): CB 33.907 33.907 34.494 -0.587 RESID 68 (K): H 7.816 7.816 7.836 -0.020 RESID 69 (S): N 115.165 115.165 116.050 -0.885 RESID 69 (S): HA 4.615 4.615 4.371 0.244 RESID 69 (S): C 174.381 174.381 174.295 0.086 RESID 69 (S): CA 57.773 57.773 59.074 -1.300 RESID 69 (S): CB 64.533 64.533 63.657 0.876 RESID 69 (S): H 8.176 8.176 8.300 -0.124 RESID 70 (S): N 121.583 121.583 115.848 5.735 RESID 70 (S): HA 5.011 5.011 4.412 0.599 RESID 70 (S): C 175.256 175.256 174.530 0.726 RESID 70 (S): CA 58.455 58.455 58.452 0.003 RESID 70 (S): CB 63.987 63.987 63.516 0.471 RESID 70 (S): H 9.539 9.539 8.322 1.217 RESID 71 (V): N 115.977 115.977 118.026 -2.049 RESID 71 (V): HA 5.338 5.338 4.954 0.384 RESID 71 (V): C 176.220 176.220 174.910 1.310 RESID 71 (V): CA 58.655 58.655 58.631 0.024 RESID 71 (V): CB 37.422 37.422 34.645 2.777 RESID 71 (V): H 8.502 8.502 7.873 0.629 RESID 72 (C): N 120.794 120.794 118.406 2.388 RESID 72 (C): HA 5.025 5.025 5.589 -0.564 RESID 72 (C): C 174.142 174.142 174.532 -0.390 RESID 72 (C): CA 54.465 54.465 58.026 -3.561 RESID 72 (C): CB 38.458 38.458 29.194 9.264 RESID 72 (C): H 8.557 8.557 8.118 0.439 RESID 73 (A): N 130.318 130.318 125.672 4.646 RESID 73 (A): HA 4.460 4.460 4.760 -0.300 RESID 73 (A): CA 49.597 49.597 49.505 0.092 RESID 73 (A): CB 21.534 21.534 20.314 1.220 RESID 73 (A): H 9.629 9.629 8.791 0.838 RESID 74 (P): HA 4.500 4.500 4.473 0.027 RESID 74 (P): C 176.504 176.504 176.596 -0.092 RESID 74 (P): CA 63.219 63.219 61.951 1.268 RESID 74 (P): CB 31.903 31.903 32.299 -0.396 RESID 75 (I): N 122.019 122.019 114.784 7.235 RESID 75 (I): HA 3.944 3.944 4.292 -0.348 RESID 75 (I): C 175.793 175.793 176.326 -0.533 RESID 75 (I): CA 62.346 62.346 61.402 0.944 RESID 75 (I): CB 38.969 38.969 37.976 0.993 RESID 75 (I): H 7.769 7.769 7.997 -0.228 N HA C CA CB H RESID 3 (E): -2.132 -0.039 0.041 0.254 -0.365 -0.190 RESID 4 (C): 3.139 0.042 -2.187 ----- 12.813 -0.024 RESID 5 (I): -0.510 -0.151 -2.003 0.568 1.325 0.833 RESID 6 (R): -1.382 -0.238 -1.893 -0.556 1.145 -0.797 RESID 7 (K): -4.857 -0.662 -1.333 1.065 -0.224 -0.794 RESID 8 (W): -6.079 -0.063 -0.698 -0.196 0.874 1.223 RESID 9 (L): 1.617 0.066 0.245 ----- -2.071 -0.252 RESID 10 (S): -0.308 -0.018 ----- ----- -0.481 0.096 RESID 11 (C): -2.811 0.150 ----- ----- 16.497 -0.314 RESID 12 (V): ----- -0.205 ----- -0.026 ----- -0.334 RESID 15 (K): -6.586 0.235 -1.289 0.565 -0.055 -0.752 RESID 16 (N): -3.423 0.560 1.350 -2.162 0.610 0.430 RESID 17 (D): -0.729 0.071 0.513 ----- 0.951 -0.495 RESID 18 (C): 2.142 0.570 1.515 ----- 11.288 1.083 RESID 19 (C): 8.038 0.047 -1.032 -3.561 11.293 0.940 RESID 20 (E): -4.511 -0.381 -0.226 0.856 0.076 -0.711 RESID 21 (G): 0.257 ----- -0.192 -0.789 ----- 0.179 RESID 22 (L): 1.983 0.106 -0.676 -0.687 -1.059 0.524 RESID 23 (E): -2.608 0.028 -0.949 -1.197 -2.045 0.506 RESID 24 (C): 1.935 0.208 ----- ----- 14.479 0.459 RESID 25 (Y): 4.477 0.114 -0.703 ----- 1.610 1.159 RESID 26 (K): 6.536 -0.604 -0.922 1.211 -2.392 0.640 RESID 27 (R): 3.248 -0.431 -2.211 1.275 0.820 -0.851 RESID 28 (R): 0.742 -0.451 -0.825 -0.217 -0.663 -0.161 RESID 29 (H): 0.359 -0.326 -1.005 0.287 -2.599 0.722 RESID 30 (S): -3.716 -0.055 -0.914 -1.030 -0.331 -0.199 RESID 31 (F): -3.245 0.341 ----- ----- 1.038 -0.832 RESID 32 (E): ----- 0.291 ----- ----- -0.291 ----- RESID 33 (V): 4.363 0.589 0.402 -1.547 2.132 0.618 RESID 34 (C): 0.209 0.019 -0.404 -4.939 13.850 -0.625 RESID 35 (V): 6.952 0.355 ----- 0.080 -0.427 0.883 RESID 36 (P): ----- -0.194 -0.287 1.192 0.526 ----- RESID 37 (I): -1.673 -0.148 ----- 0.112 1.536 0.105 RESID 38 (P): ----- -0.176 0.324 0.487 -0.019 ----- RESID 39 (G): -0.259 ----- -0.288 0.400 ----- 0.332 RESID 40 (F): 0.033 -0.064 -0.283 0.881 -0.066 0.112 RESID 41 (C): -2.046 -0.058 -0.247 -2.835 14.173 -0.570 RESID 42 (L): 0.622 -0.565 -2.602 0.698 -1.004 0.511 RESID 43 (V): 0.127 -0.613 -2.102 -0.210 -1.217 -0.892 RESID 44 (K): -0.160 -0.926 1.004 0.661 0.391 -1.059 RESID 45 (W): -0.980 -0.352 0.649 1.893 -2.705 1.738 RESID 46 (K): -0.050 -0.367 0.863 0.423 -1.451 0.532 RESID 47 (Q): 0.727 0.525 0.324 ----- -0.392 -0.128 RESID 48 (C): -5.309 0.099 -1.590 ----- 15.161 -0.145 RESID 49 (D): -0.645 0.028 0.735 0.964 0.180 0.191 RESID 50 (G): 0.306 ----- -1.545 0.248 ----- 0.301 RESID 51 (R): 0.493 0.053 0.124 -0.012 1.266 0.221 RESID 52 (E): -0.940 -0.025 1.764 2.632 -0.457 0.298 RESID 53 (R): -0.349 -0.001 2.061 -0.478 -0.830 0.565 RESID 54 (D): -2.240 0.045 1.516 ----- -2.365 -0.072 RESID 55 (C): 1.305 0.779 0.250 -4.894 11.188 0.731 RESID 56 (C): 1.178 0.030 -3.620 -5.371 12.706 0.910 RESID 57 (A): -4.021 -0.053 0.003 0.560 0.061 -0.465 RESID 58 (G): -1.424 ----- -0.670 0.019 ----- 0.134 RESID 59 (L): -1.383 0.408 -0.672 -2.271 1.036 0.547 RESID 60 (E): 3.525 0.189 -0.639 ----- 0.414 1.049 RESID 61 (C): -0.328 0.429 -1.482 ----- 14.076 0.052 RESID 62 (W): 4.700 0.309 -0.463 1.277 -0.003 0.915 RESID 63 (K): 0.563 -0.002 -0.214 0.538 0.236 -0.186 RESID 64 (R): 1.524 -0.367 0.876 0.409 0.532 -0.169 RESID 65 (S): -2.836 -0.347 0.311 0.991 -0.520 -0.240 RESID 66 (G): -3.852 ----- -0.172 0.907 ----- -0.037 RESID 67 (N): 0.803 -0.124 0.037 -1.253 -0.669 -0.037 RESID 68 (K): 0.717 -0.074 1.197 1.102 -0.587 -0.020 RESID 69 (S): -0.885 0.244 0.086 -1.300 0.876 -0.124 RESID 70 (S): 5.735 0.599 0.726 0.003 0.471 1.217 RESID 71 (V): -2.049 0.384 1.310 0.024 2.777 0.629 RESID 72 (C): 2.388 -0.564 -0.390 -3.561 9.264 0.439 RESID 73 (A): 4.646 -0.300 ----- 0.092 1.220 0.838 RESID 74 (P): ----- 0.027 -0.092 1.268 -0.396 ----- RESID 75 (I): 7.235 -0.348 -0.533 0.944 0.993 -0.228 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 66 Average Difference: -0.126 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 77 Average Difference: -0.020 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 63 Average Difference: 0.310 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 56 Average Difference: 0.254 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 5.732 ppm Count: 66 Average Difference: -2.336 +/- 5.274 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 67 Average Difference: -0.164 +/- 0.615 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.850 -0.139 RESID 2 (N): C 174.785 174.785 173.894 0.891 RESID 2 (N): CB 38.820 38.820 40.390 -1.570 RESID 3 (E): N 121.744 121.744 120.612 1.132 RESID 3 (E): HA 4.348 4.348 4.444 -0.096 RESID 3 (E): C 176.060 176.060 176.009 0.051 RESID 3 (E): CA 56.267 56.267 56.440 -0.173 RESID 3 (E): CB 30.187 30.187 30.473 -0.286 RESID 3 (E): H 8.470 8.470 8.607 -0.137 RESID 4 (C): N 119.765 119.765 117.139 2.626 RESID 4 (C): HA 4.797 4.797 4.718 0.079 RESID 4 (C): C 173.263 173.263 175.262 -1.999 RESID 4 (C): CB 42.301 42.301 29.347 12.954 RESID 4 (C): H 8.317 8.317 8.318 -0.001 RESID 5 (I): N 122.940 122.940 122.457 0.483 RESID 5 (I): HA 3.888 3.888 4.050 -0.162 RESID 5 (I): C 173.890 173.890 175.851 -1.961 RESID 5 (I): CA 62.516 62.516 62.222 0.294 RESID 5 (I): CB 39.280 39.280 38.640 0.640 RESID 5 (I): H 8.912 8.912 8.169 0.743 RESID 6 (R): N 125.981 125.981 126.469 -0.488 RESID 6 (R): HA 3.862 3.862 4.161 -0.299 RESID 6 (R): C 174.259 174.259 175.862 -1.603 RESID 6 (R): CA 56.018 56.018 56.410 -0.392 RESID 6 (R): CB 31.777 31.777 30.828 0.949 RESID 6 (R): H 7.528 7.528 8.386 -0.858 RESID 7 (K): N 116.267 116.267 119.889 -3.622 RESID 7 (K): HA 3.286 3.286 4.051 -0.765 RESID 7 (K): C 175.417 175.417 176.450 -1.033 RESID 7 (K): CA 58.323 58.323 57.115 1.208 RESID 7 (K): CB 32.671 32.671 33.252 -0.581 RESID 7 (K): H 7.558 7.558 8.187 -0.629 RESID 8 (W): N 115.300 115.300 122.911 -7.611 RESID 8 (W): HA 4.260 4.260 4.474 -0.214 RESID 8 (W): C 175.069 175.069 175.472 -0.403 RESID 8 (W): CA 58.008 58.008 58.133 -0.125 RESID 8 (W): CB 27.687 27.687 27.005 0.682 RESID 8 (W): H 9.357 9.357 8.335 1.022 RESID 9 (L): N 120.240 120.240 119.615 0.625 RESID 9 (L): HA 4.697 4.697 4.720 -0.023 RESID 9 (L): C 176.636 176.636 176.073 0.563 RESID 9 (L): CB 42.248 42.248 44.374 -2.127 RESID 9 (L): H 7.701 7.701 7.911 -0.210 RESID 10 (S): N 110.077 110.077 111.629 -1.552 RESID 10 (S): HA 4.704 4.704 4.821 -0.117 RESID 10 (S): CB 64.064 64.064 63.910 0.154 RESID 10 (S): H 8.148 8.148 8.097 0.051 RESID 11 (C): N 121.141 121.141 122.617 -1.476 RESID 11 (C): HA 4.870 4.870 4.891 -0.021 RESID 11 (C): CB 44.031 44.031 27.868 16.163 RESID 11 (C): H 8.580 8.580 8.793 -0.212 RESID 12 (V): HA 3.565 3.565 3.781 -0.216 RESID 12 (V): CA 65.197 65.197 65.271 -0.074 RESID 12 (V): H 7.776 7.776 7.745 0.031 RESID 15 (K): N 117.195 117.195 119.820 -2.625 RESID 15 (K): HA 4.359 4.359 3.997 0.362 RESID 15 (K): C 177.505 177.505 177.548 -0.043 RESID 15 (K): CA 59.442 59.442 58.346 1.095 RESID 15 (K): CB 32.571 32.571 31.884 0.687 RESID 15 (K): H 7.936 7.936 8.604 -0.668 RESID 16 (N): N 115.005 115.005 116.798 -1.793 RESID 16 (N): HA 5.075 5.075 4.610 0.465 RESID 16 (N): C 176.707 176.707 174.634 2.073 RESID 16 (N): CA 53.010 53.010 54.331 -1.321 RESID 16 (N): CB 39.169 39.169 38.308 0.861 RESID 16 (N): H 8.644 8.644 8.270 0.374 RESID 17 (D): N 118.040 118.040 118.634 -0.594 RESID 17 (D): HA 4.863 4.863 4.954 -0.091 RESID 17 (D): C 176.756 176.756 175.775 0.981 RESID 17 (D): CB 41.010 41.010 41.311 -0.301 RESID 17 (D): H 7.592 7.592 8.039 -0.447 RESID 18 (C): N 119.499 119.499 118.468 1.031 RESID 18 (C): HA 4.900 4.900 4.165 0.735 RESID 18 (C): C 176.186 176.186 174.516 1.670 RESID 18 (C): CB 38.887 38.887 27.482 11.405 RESID 18 (C): H 8.729 8.729 7.767 0.962 RESID 19 (C): N 120.655 120.655 112.703 7.952 RESID 19 (C): HA 4.415 4.415 4.371 0.044 RESID 19 (C): C 171.719 171.719 172.805 -1.086 RESID 19 (C): CA 54.569 54.569 58.182 -3.613 RESID 19 (C): CB 40.917 40.917 30.069 10.848 RESID 19 (C): H 9.086 9.086 8.074 1.012 RESID 20 (E): N 118.445 118.445 123.298 -4.853 RESID 20 (E): HA 3.931 3.931 4.279 -0.348 RESID 20 (E): C 176.509 176.509 176.861 -0.352 RESID 20 (E): CA 57.820 57.820 56.610 1.210 RESID 20 (E): CB 29.903 29.903 29.564 0.339 RESID 20 (E): H 8.155 8.155 8.851 -0.696 RESID 21 (G): N 113.662 113.662 113.554 0.108 RESID 21 (G): C 172.614 172.614 173.074 -0.460 RESID 21 (G): CA 43.531 43.531 44.226 -0.695 RESID 21 (G): H 8.719 8.719 8.353 0.366 RESID 22 (L): N 120.372 120.372 118.531 1.841 RESID 22 (L): HA 5.081 5.081 5.238 -0.157 RESID 22 (L): C 174.927 174.927 175.888 -0.961 RESID 22 (L): CA 52.450 52.450 53.067 -0.617 RESID 22 (L): CB 44.511 44.511 45.997 -1.486 RESID 22 (L): H 7.641 7.641 7.167 0.474 RESID 23 (E): N 117.193 117.193 118.885 -1.692 RESID 23 (E): HA 4.708 4.708 4.605 0.103 RESID 23 (E): C 173.821 173.821 174.719 -0.898 RESID 23 (E): CA 53.332 53.332 54.790 -1.458 RESID 23 (E): CB 32.486 32.486 34.646 -2.160 RESID 23 (E): H 9.299 9.299 8.705 0.594 RESID 24 (C): N 123.260 123.260 124.900 -1.640 RESID 24 (C): HA 4.801 4.801 4.454 0.347 RESID 24 (C): CB 40.295 40.295 25.508 14.787 RESID 24 (C): H 8.953 8.953 8.792 0.161 RESID 25 (Y): N 134.523 134.523 129.997 4.526 RESID 25 (Y): HA 4.813 4.813 4.599 0.214 RESID 25 (Y): C 173.768 173.768 173.865 -0.097 RESID 25 (Y): CB 43.346 43.346 42.111 1.235 RESID 25 (Y): H 9.338 9.338 8.410 0.928 RESID 26 (K): N 127.496 127.496 122.478 5.018 RESID 26 (K): HA 4.096 4.096 4.222 -0.126 RESID 26 (K): C 174.360 174.360 175.178 -0.818 RESID 26 (K): CA 55.938 55.938 55.010 0.928 RESID 26 (K): CB 32.667 32.667 33.659 -0.992 RESID 26 (K): H 8.176 8.176 7.530 0.646 RESID 27 (R): N 125.899 125.899 122.502 3.397 RESID 27 (R): HA 4.225 4.225 4.306 -0.081 RESID 27 (R): C 174.385 174.385 176.990 -2.605 RESID 27 (R): CA 55.989 55.989 55.605 0.384 RESID 27 (R): CB 32.009 32.009 30.905 1.104 RESID 27 (R): H 7.493 7.493 8.431 -0.938 RESID 28 (R): N 121.214 121.214 120.391 0.823 RESID 28 (R): HA 3.912 3.912 4.041 -0.129 RESID 28 (R): C 176.613 176.613 177.155 -0.542 RESID 28 (R): CA 57.614 57.614 58.023 -0.409 RESID 28 (R): CB 29.675 29.675 30.127 -0.452 RESID 28 (R): H 8.519 8.519 8.543 -0.024 RESID 29 (H): N 116.413 116.413 115.464 0.949 RESID 29 (H): HA 4.480 4.480 4.684 -0.204 RESID 29 (H): C 174.166 174.166 173.526 0.640 RESID 29 (H): CA 56.020 56.020 55.577 0.443 RESID 29 (H): CB 28.134 28.134 30.704 -2.570 RESID 29 (H): H 8.771 8.771 8.238 0.533 RESID 30 (S): N 113.403 113.403 115.912 -2.509 RESID 30 (S): HA 4.469 4.469 4.600 -0.131 RESID 30 (S): C 173.332 173.332 173.627 -0.295 RESID 30 (S): CA 57.257 57.257 57.278 -0.021 RESID 30 (S): CB 63.559 63.559 64.630 -1.071 RESID 30 (S): H 7.826 7.826 7.671 0.155 RESID 31 (F): N 118.662 118.662 121.305 -2.643 RESID 31 (F): HA 4.793 4.793 4.416 0.377 RESID 31 (F): CB 40.312 40.312 38.695 1.617 RESID 31 (F): H 7.801 7.801 8.168 -0.367 RESID 32 (E): HA 4.610 4.610 4.268 0.342 RESID 32 (E): CB 30.289 30.289 29.046 1.243 RESID 33 (V): N 121.027 121.027 118.370 2.657 RESID 33 (V): HA 5.101 5.101 4.632 0.469 RESID 33 (V): C 175.754 175.754 175.031 0.723 RESID 33 (V): CA 58.545 58.545 59.863 -1.318 RESID 33 (V): CB 37.464 37.464 35.838 1.626 RESID 33 (V): H 8.581 8.581 7.811 0.770 RESID 34 (C): N 119.365 119.365 119.731 -0.366 RESID 34 (C): HA 5.064 5.064 5.010 0.054 RESID 34 (C): C 174.853 174.853 174.629 0.224 RESID 34 (C): CA 54.695 54.695 60.023 -5.327 RESID 34 (C): CB 39.974 39.974 26.009 13.964 RESID 34 (C): H 7.968 7.968 8.721 -0.753 RESID 35 (V): N 122.141 122.141 116.588 5.553 RESID 35 (V): HA 4.468 4.468 4.036 0.432 RESID 35 (V): CA 58.030 58.030 57.626 0.404 RESID 35 (V): CB 33.216 33.216 33.600 -0.384 RESID 35 (V): H 9.611 9.611 8.754 0.857 RESID 36 (P): HA 4.398 4.398 4.657 -0.259 RESID 36 (P): C 176.509 176.509 176.602 -0.093 RESID 36 (P): CA 63.320 63.320 62.385 0.935 RESID 36 (P): CB 32.112 32.112 31.946 0.166 RESID 37 (I): N 125.294 125.294 125.996 -0.702 RESID 37 (I): HA 4.131 4.131 4.322 -0.191 RESID 37 (I): CA 59.790 59.790 58.947 0.844 RESID 37 (I): CB 39.566 39.566 37.813 1.753 RESID 37 (I): H 7.927 7.927 7.928 -0.001 RESID 38 (P): HA 4.337 4.337 4.468 -0.131 RESID 38 (P): C 177.800 177.800 177.889 -0.089 RESID 38 (P): CA 64.094 64.094 63.495 0.599 RESID 38 (P): CB 31.731 31.731 31.420 0.311 RESID 39 (G): N 112.745 112.745 112.947 -0.202 RESID 39 (G): C 174.463 174.463 174.128 0.335 RESID 39 (G): CA 45.463 45.463 44.724 0.739 RESID 39 (G): H 8.843 8.843 8.787 0.056 RESID 40 (F): N 120.803 120.803 121.401 -0.598 RESID 40 (F): HA 4.321 4.321 4.425 -0.104 RESID 40 (F): C 174.706 174.706 174.292 0.414 RESID 40 (F): CA 59.668 59.668 59.072 0.596 RESID 40 (F): CB 39.815 39.815 40.097 -0.282 RESID 40 (F): H 7.762 7.762 7.651 0.111 RESID 41 (C): N 120.807 120.807 122.000 -1.193 RESID 41 (C): HA 4.574 4.574 4.722 -0.148 RESID 41 (C): C 171.732 171.732 171.840 -0.108 RESID 41 (C): CA 53.666 53.666 56.370 -2.704 RESID 41 (C): CB 44.109 44.109 30.243 13.866 RESID 41 (C): H 7.040 7.040 7.430 -0.390 RESID 42 (L): N 119.987 119.987 120.354 -0.367 RESID 42 (L): HA 4.272 4.272 4.738 -0.466 RESID 42 (L): C 173.872 173.872 175.797 -1.925 RESID 42 (L): CA 54.003 54.003 53.233 0.770 RESID 42 (L): CB 43.826 43.826 44.541 -0.715 RESID 42 (L): H 8.728 8.728 8.066 0.662 RESID 43 (V): N 115.632 115.632 116.763 -1.131 RESID 43 (V): HA 3.808 3.808 4.388 -0.580 RESID 43 (V): C 173.751 173.751 176.146 -2.395 RESID 43 (V): CA 60.258 60.258 60.384 -0.126 RESID 43 (V): CB 32.857 32.857 33.837 -0.980 RESID 43 (V): H 7.192 7.192 8.229 -1.037 RESID 44 (K): N 117.023 117.023 117.130 -0.107 RESID 44 (K): HA 3.230 3.230 4.144 -0.914 RESID 44 (K): C 176.385 176.385 175.385 1.000 RESID 44 (K): CA 58.773 58.773 58.089 0.684 RESID 44 (K): CB 32.031 32.031 31.620 0.411 RESID 44 (K): H 7.531 7.531 8.578 -1.047 RESID 45 (W): N 117.377 117.377 118.428 -1.051 RESID 45 (W): HA 4.447 4.447 4.797 -0.350 RESID 45 (W): C 175.675 175.675 175.000 0.675 RESID 45 (W): CA 58.021 58.021 56.101 1.920 RESID 45 (W): CB 27.995 27.995 30.644 -2.649 RESID 45 (W): H 9.364 9.364 7.613 1.751 RESID 46 (K): N 119.913 119.913 119.957 -0.044 RESID 46 (K): HA 4.390 4.390 4.761 -0.371 RESID 46 (K): C 176.776 176.776 175.960 0.816 RESID 46 (K): CA 55.161 55.161 54.726 0.435 RESID 46 (K): CB 33.666 33.666 35.141 -1.475 RESID 46 (K): H 7.985 7.985 7.449 0.536 RESID 47 (Q): N 121.031 121.031 120.205 0.826 RESID 47 (Q): HA 4.879 4.879 4.340 0.539 RESID 47 (Q): C 177.118 177.118 176.741 0.377 RESID 47 (Q): CB 28.555 28.555 28.953 -0.398 RESID 47 (Q): H 8.623 8.623 8.757 -0.134 RESID 48 (C): N 115.456 115.456 119.945 -4.489 RESID 48 (C): HA 4.756 4.756 4.696 0.060 RESID 48 (C): C 173.978 173.978 175.388 -1.410 RESID 48 (C): CB 43.989 43.989 29.124 14.865 RESID 48 (C): H 8.365 8.365 8.496 -0.131 RESID 49 (D): N 123.208 123.208 123.654 -0.446 RESID 49 (D): HA 4.448 4.448 4.383 0.065 RESID 49 (D): C 177.773 177.773 177.252 0.521 RESID 49 (D): CA 56.988 56.988 56.506 0.482 RESID 49 (D): CB 41.080 41.080 40.949 0.131 RESID 49 (D): H 7.839 7.839 7.558 0.281 RESID 50 (G): N 115.583 115.583 114.742 0.841 RESID 50 (G): C 173.522 173.522 175.257 -1.735 RESID 50 (G): CA 46.284 46.284 45.524 0.760 RESID 50 (G): H 9.371 9.371 8.855 0.516 RESID 51 (R): N 122.794 122.794 119.960 2.834 RESID 51 (R): HA 4.658 4.658 4.692 -0.034 RESID 51 (R): C 176.977 176.977 176.574 0.403 RESID 51 (R): CA 54.752 54.752 54.266 0.486 RESID 51 (R): CB 31.083 31.083 29.702 1.381 RESID 51 (R): H 8.199 8.199 7.873 0.326 RESID 52 (E): N 117.957 117.957 119.045 -1.088 RESID 52 (E): HA 4.074 4.074 4.127 -0.053 RESID 52 (E): C 178.254 178.254 176.457 1.797 RESID 52 (E): CA 61.230 61.230 58.495 2.736 RESID 52 (E): CB 28.808 28.808 29.453 -0.645 RESID 52 (E): H 8.992 8.992 8.478 0.514 RESID 53 (R): N 116.423 116.423 115.639 0.784 RESID 53 (R): HA 4.564 4.564 4.546 0.018 RESID 53 (R): C 177.327 177.327 175.549 1.778 RESID 53 (R): CA 55.480 55.480 55.924 -0.444 RESID 53 (R): CB 29.265 29.265 29.810 -0.545 RESID 53 (R): H 8.513 8.513 7.919 0.594 RESID 54 (D): N 118.043 118.043 120.527 -2.484 RESID 54 (D): HA 4.815 4.815 4.822 -0.007 RESID 54 (D): C 176.941 176.941 175.227 1.714 RESID 54 (D): CB 40.747 40.747 43.541 -2.794 RESID 54 (D): H 7.933 7.933 7.771 0.162 RESID 55 (C): N 118.999 118.999 118.450 0.549 RESID 55 (C): HA 4.977 4.977 4.173 0.804 RESID 55 (C): C 175.757 175.757 175.411 0.346 RESID 55 (C): CA 55.989 55.989 61.012 -5.023 RESID 55 (C): CB 38.434 38.434 27.267 11.167 RESID 55 (C): H 8.222 8.222 7.651 0.571 RESID 56 (C): N 121.139 121.139 120.024 1.115 RESID 56 (C): HA 4.334 4.334 4.313 0.021 RESID 56 (C): C 171.957 171.957 175.556 -3.599 RESID 56 (C): CA 54.491 54.491 59.882 -5.391 RESID 56 (C): CB 41.013 41.013 28.344 12.669 RESID 56 (C): H 8.999 8.999 8.067 0.932 RESID 57 (A): N 120.553 120.553 124.596 -4.043 RESID 57 (A): HA 4.073 4.073 4.128 -0.055 RESID 57 (A): C 178.248 178.248 178.306 -0.058 RESID 57 (A): CA 53.764 53.764 53.247 0.517 RESID 57 (A): CB 18.397 18.397 18.411 -0.014 RESID 57 (A): H 8.084 8.084 8.543 -0.459 RESID 58 (G): N 110.247 110.247 111.550 -1.303 RESID 58 (G): C 173.204 173.204 173.760 -0.556 RESID 58 (G): CA 44.758 44.758 44.763 -0.005 RESID 58 (G): H 8.713 8.713 8.564 0.149 RESID 59 (L): N 120.155 120.155 121.352 -1.197 RESID 59 (L): HA 4.966 4.966 4.589 0.377 RESID 59 (L): C 175.349 175.349 175.927 -0.578 RESID 59 (L): CA 52.445 52.445 54.552 -2.107 RESID 59 (L): CB 44.484 44.484 43.620 0.864 RESID 59 (L): H 7.901 7.901 7.345 0.556 RESID 60 (E): N 117.726 117.726 114.361 3.365 RESID 60 (E): HA 4.679 4.679 4.506 0.173 RESID 60 (E): C 174.016 174.016 174.732 -0.716 RESID 60 (E): CB 32.595 32.595 32.243 0.352 RESID 60 (E): H 9.145 9.145 8.146 0.999 RESID 61 (C): N 122.299 122.299 122.705 -0.406 RESID 61 (C): HA 4.846 4.846 4.399 0.447 RESID 61 (C): C 173.374 173.374 174.901 -1.527 RESID 61 (C): CB 39.474 39.474 25.378 14.096 RESID 61 (C): H 9.064 9.064 9.012 0.052 RESID 62 (W): N 135.668 135.668 131.140 4.528 RESID 62 (W): HA 4.898 4.898 4.608 0.290 RESID 62 (W): C 174.430 174.430 174.892 -0.462 RESID 62 (W): CA 56.466 56.466 55.088 1.378 RESID 62 (W): CB 30.985 30.985 31.006 -0.021 RESID 62 (W): H 9.434 9.434 8.589 0.845 RESID 63 (K): N 128.624 128.624 128.105 0.519 RESID 63 (K): HA 4.347 4.347 4.334 0.013 RESID 63 (K): C 175.409 175.409 175.576 -0.167 RESID 63 (K): CA 55.621 55.621 55.195 0.426 RESID 63 (K): CB 32.518 32.518 32.258 0.260 RESID 63 (K): H 8.392 8.392 8.598 -0.206 RESID 64 (R): N 125.507 125.507 124.617 0.890 RESID 64 (R): HA 3.935 3.935 4.302 -0.367 RESID 64 (R): C 175.704 175.704 174.586 1.118 RESID 64 (R): CA 55.854 55.854 55.480 0.374 RESID 64 (R): CB 32.496 32.496 32.144 0.352 RESID 64 (R): H 7.877 7.877 7.977 -0.100 RESID 65 (S): N 115.709 115.709 117.499 -1.790 RESID 65 (S): HA 4.306 4.306 4.765 -0.459 RESID 65 (S): C 175.289 175.289 174.883 0.406 RESID 65 (S): CA 58.778 58.778 57.752 1.026 RESID 65 (S): CB 63.667 63.667 64.776 -1.109 RESID 65 (S): H 8.198 8.198 8.354 -0.156 RESID 66 (G): N 110.671 110.671 113.220 -2.549 RESID 66 (G): C 174.634 174.634 175.066 -0.432 RESID 66 (G): CA 46.080 46.080 45.100 0.980 RESID 66 (G): H 8.675 8.675 8.560 0.115 RESID 67 (N): N 118.608 118.608 117.426 1.182 RESID 67 (N): HA 4.662 4.662 4.922 -0.260 RESID 67 (N): C 175.108 175.108 175.694 -0.586 RESID 67 (N): CA 52.755 52.755 54.143 -1.388 RESID 67 (N): CB 38.500 38.500 39.234 -0.734 RESID 67 (N): H 8.374 8.374 8.184 0.190 RESID 68 (K): N 119.218 119.218 118.711 0.507 RESID 68 (K): HA 4.330 4.330 4.442 -0.112 RESID 68 (K): C 176.405 176.405 175.389 1.016 RESID 68 (K): CA 56.407 56.407 55.388 1.019 RESID 68 (K): CB 33.907 33.907 34.700 -0.793 RESID 68 (K): H 7.816 7.816 7.747 0.069 RESID 69 (S): N 115.165 115.165 115.509 -0.344 RESID 69 (S): HA 4.615 4.615 4.375 0.240 RESID 69 (S): C 174.381 174.381 174.272 0.109 RESID 69 (S): CA 57.773 57.773 58.388 -0.615 RESID 69 (S): CB 64.533 64.533 63.891 0.642 RESID 69 (S): H 8.176 8.176 8.353 -0.177 RESID 70 (S): N 121.583 121.583 117.580 4.003 RESID 70 (S): HA 5.011 5.011 4.383 0.628 RESID 70 (S): C 175.256 175.256 174.463 0.793 RESID 70 (S): CA 58.455 58.455 59.053 -0.598 RESID 70 (S): CB 63.987 63.987 62.801 1.186 RESID 70 (S): H 9.539 9.539 8.323 1.216 RESID 71 (V): N 115.977 115.977 117.815 -1.838 RESID 71 (V): HA 5.338 5.338 4.948 0.390 RESID 71 (V): C 176.220 176.220 174.855 1.365 RESID 71 (V): CA 58.655 58.655 58.770 -0.115 RESID 71 (V): CB 37.422 37.422 34.636 2.786 RESID 71 (V): H 8.502 8.502 7.925 0.577 RESID 72 (C): N 120.794 120.794 118.415 2.379 RESID 72 (C): HA 5.025 5.025 5.563 -0.538 RESID 72 (C): C 174.142 174.142 174.517 -0.375 RESID 72 (C): CA 54.465 54.465 58.043 -3.578 RESID 72 (C): CB 38.458 38.458 29.122 9.336 RESID 72 (C): H 8.557 8.557 8.117 0.440 RESID 73 (A): N 130.318 130.318 125.784 4.534 RESID 73 (A): HA 4.460 4.460 4.766 -0.306 RESID 73 (A): CA 49.597 49.597 49.514 0.083 RESID 73 (A): CB 21.534 21.534 20.307 1.227 RESID 73 (A): H 9.629 9.629 8.816 0.813 RESID 74 (P): HA 4.500 4.500 4.586 -0.086 RESID 74 (P): C 176.504 176.504 177.108 -0.604 RESID 74 (P): CA 63.219 63.219 62.285 0.934 RESID 74 (P): CB 31.903 31.903 32.506 -0.603 RESID 75 (I): N 122.019 122.019 114.543 7.476 RESID 75 (I): HA 3.944 3.944 4.302 -0.358 RESID 75 (I): C 175.793 175.793 176.266 -0.473 RESID 75 (I): CA 62.346 62.346 61.993 0.353 RESID 75 (I): CB 38.969 38.969 37.938 1.031 RESID 75 (I): H 7.769 7.769 7.813 -0.044 N HA C CA CB H RESID 3 (E): 1.132 -0.096 0.051 -0.173 -0.286 -0.137 RESID 4 (C): 2.626 0.079 -1.999 ----- 12.954 -0.001 RESID 5 (I): 0.483 -0.162 -1.961 0.294 0.640 0.743 RESID 6 (R): -0.488 -0.299 -1.603 -0.392 0.949 -0.858 RESID 7 (K): -3.622 -0.765 -1.033 1.208 -0.581 -0.629 RESID 8 (W): -7.611 -0.214 -0.403 -0.125 0.682 1.022 RESID 9 (L): 0.625 -0.023 0.563 ----- -2.127 -0.210 RESID 10 (S): -1.552 -0.117 ----- ----- 0.154 0.051 RESID 11 (C): -1.476 -0.021 ----- ----- 16.163 -0.212 RESID 12 (V): ----- -0.216 ----- -0.074 ----- 0.031 RESID 15 (K): -2.625 0.362 -0.043 1.095 0.687 -0.668 RESID 16 (N): -1.793 0.465 2.073 -1.321 0.861 0.374 RESID 17 (D): -0.594 -0.091 0.981 ----- -0.301 -0.447 RESID 18 (C): 1.031 0.735 1.670 ----- 11.405 0.962 RESID 19 (C): 7.952 0.044 -1.086 -3.613 10.848 1.012 RESID 20 (E): -4.853 -0.348 -0.352 1.210 0.339 -0.696 RESID 21 (G): 0.108 ----- -0.460 -0.695 ----- 0.366 RESID 22 (L): 1.841 -0.157 -0.961 -0.617 -1.486 0.474 RESID 23 (E): -1.692 0.103 -0.898 -1.458 -2.160 0.594 RESID 24 (C): -1.640 0.347 ----- ----- 14.787 0.161 RESID 25 (Y): 4.526 0.214 -0.097 ----- 1.235 0.928 RESID 26 (K): 5.018 -0.126 -0.818 0.928 -0.992 0.646 RESID 27 (R): 3.397 -0.081 -2.605 0.384 1.104 -0.938 RESID 28 (R): 0.823 -0.129 -0.542 -0.409 -0.452 -0.024 RESID 29 (H): 0.949 -0.204 0.640 0.443 -2.570 0.533 RESID 30 (S): -2.509 -0.131 -0.295 -0.021 -1.071 0.155 RESID 31 (F): -2.643 0.377 ----- ----- 1.617 -0.367 RESID 32 (E): ----- 0.342 ----- ----- 1.243 ----- RESID 33 (V): 2.657 0.469 0.723 -1.318 1.626 0.770 RESID 34 (C): -0.366 0.054 0.224 -5.327 13.964 -0.753 RESID 35 (V): 5.553 0.432 ----- 0.404 -0.384 0.857 RESID 36 (P): ----- -0.259 -0.093 0.935 0.166 ----- RESID 37 (I): -0.702 -0.191 ----- 0.844 1.753 -0.001 RESID 38 (P): ----- -0.131 -0.089 0.599 0.311 ----- RESID 39 (G): -0.202 ----- 0.335 0.739 ----- 0.056 RESID 40 (F): -0.598 -0.104 0.414 0.596 -0.282 0.111 RESID 41 (C): -1.193 -0.148 -0.108 -2.704 13.866 -0.390 RESID 42 (L): -0.367 -0.466 -1.925 0.770 -0.715 0.662 RESID 43 (V): -1.131 -0.580 -2.395 -0.126 -0.980 -1.037 RESID 44 (K): -0.107 -0.914 1.000 0.684 0.411 -1.047 RESID 45 (W): -1.051 -0.350 0.675 1.920 -2.649 1.751 RESID 46 (K): -0.044 -0.371 0.816 0.435 -1.475 0.536 RESID 47 (Q): 0.826 0.539 0.377 ----- -0.398 -0.134 RESID 48 (C): -4.489 0.060 -1.410 ----- 14.865 -0.131 RESID 49 (D): -0.446 0.065 0.521 0.482 0.131 0.281 RESID 50 (G): 0.841 ----- -1.735 0.760 ----- 0.516 RESID 51 (R): 2.834 -0.034 0.403 0.486 1.381 0.326 RESID 52 (E): -1.088 -0.053 1.797 2.736 -0.645 0.514 RESID 53 (R): 0.784 0.018 1.778 -0.444 -0.545 0.594 RESID 54 (D): -2.484 -0.007 1.714 ----- -2.794 0.162 RESID 55 (C): 0.549 0.804 0.346 -5.023 11.167 0.571 RESID 56 (C): 1.115 0.021 -3.599 -5.391 12.669 0.932 RESID 57 (A): -4.043 -0.055 -0.058 0.517 -0.014 -0.459 RESID 58 (G): -1.303 ----- -0.556 -0.005 ----- 0.149 RESID 59 (L): -1.197 0.377 -0.578 -2.107 0.864 0.556 RESID 60 (E): 3.365 0.173 -0.716 ----- 0.352 0.999 RESID 61 (C): -0.406 0.447 -1.527 ----- 14.096 0.052 RESID 62 (W): 4.528 0.290 -0.462 1.378 -0.021 0.845 RESID 63 (K): 0.519 0.013 -0.167 0.426 0.260 -0.206 RESID 64 (R): 0.890 -0.367 1.118 0.374 0.352 -0.100 RESID 65 (S): -1.790 -0.459 0.406 1.026 -1.109 -0.156 RESID 66 (G): -2.549 ----- -0.432 0.980 ----- 0.115 RESID 67 (N): 1.182 -0.260 -0.586 -1.388 -0.734 0.190 RESID 68 (K): 0.507 -0.112 1.016 1.019 -0.793 0.069 RESID 69 (S): -0.344 0.240 0.109 -0.615 0.642 -0.177 RESID 70 (S): 4.003 0.628 0.793 -0.598 1.186 1.216 RESID 71 (V): -1.838 0.390 1.365 -0.115 2.786 0.577 RESID 72 (C): 2.379 -0.538 -0.375 -3.578 9.336 0.440 RESID 73 (A): 4.534 -0.306 ----- 0.083 1.227 0.813 RESID 74 (P): ----- -0.086 -0.604 0.934 -0.603 ----- RESID 75 (I): 7.476 -0.358 -0.473 0.353 1.031 -0.044 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 66 Average Difference: -0.215 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 77 Average Difference: -0.022 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 63 Average Difference: 0.163 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 56 Average Difference: 0.225 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 5.710 ppm Count: 66 Average Difference: -2.309 +/- 5.262 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 67 Average Difference: -0.192 +/- 0.582 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.711 4.711 4.983 -0.272 RESID 2 (N): C 174.785 174.785 174.569 0.216 RESID 2 (N): CB 38.820 38.820 39.374 -0.554 RESID 3 (E): N 121.744 121.744 121.811 -0.067 RESID 3 (E): HA 4.348 4.348 4.464 -0.116 RESID 3 (E): C 176.060 176.060 175.818 0.242 RESID 3 (E): CA 56.267 56.267 55.896 0.371 RESID 3 (E): CB 30.187 30.187 30.884 -0.697 RESID 3 (E): H 8.470 8.470 8.492 -0.022 RESID 4 (C): N 119.765 119.765 117.121 2.644 RESID 4 (C): HA 4.797 4.797 4.634 0.163 RESID 4 (C): C 173.263 173.263 175.627 -2.364 RESID 4 (C): CB 42.301 42.301 28.856 13.445 RESID 4 (C): H 8.317 8.317 8.398 -0.081 RESID 5 (I): N 122.940 122.940 123.373 -0.433 RESID 5 (I): HA 3.888 3.888 3.988 -0.100 RESID 5 (I): C 173.890 173.890 175.883 -1.993 RESID 5 (I): CA 62.516 62.516 61.995 0.521 RESID 5 (I): CB 39.280 39.280 37.987 1.292 RESID 5 (I): H 8.912 8.912 8.080 0.832 RESID 6 (R): N 125.981 125.981 127.460 -1.479 RESID 6 (R): HA 3.862 3.862 4.094 -0.232 RESID 6 (R): C 174.259 174.259 176.103 -1.844 RESID 6 (R): CA 56.018 56.018 56.834 -0.816 RESID 6 (R): CB 31.777 31.777 30.804 0.973 RESID 6 (R): H 7.528 7.528 8.372 -0.844 RESID 7 (K): N 116.267 116.267 121.068 -4.801 RESID 7 (K): HA 3.286 3.286 3.980 -0.694 RESID 7 (K): C 175.417 175.417 176.802 -1.385 RESID 7 (K): CA 58.323 58.323 57.322 1.002 RESID 7 (K): CB 32.671 32.671 32.615 0.056 RESID 7 (K): H 7.558 7.558 8.333 -0.775 RESID 8 (W): N 115.300 115.300 123.385 -8.085 RESID 8 (W): HA 4.260 4.260 4.327 -0.067 RESID 8 (W): C 175.069 175.069 175.754 -0.685 RESID 8 (W): CA 58.008 58.008 58.248 -0.240 RESID 8 (W): CB 27.687 27.687 26.785 0.902 RESID 8 (W): H 9.357 9.357 8.135 1.222 RESID 9 (L): N 120.240 120.240 119.697 0.543 RESID 9 (L): HA 4.697 4.697 4.608 0.089 RESID 9 (L): C 176.636 176.636 176.643 -0.007 RESID 9 (L): CB 42.248 42.248 43.986 -1.738 RESID 9 (L): H 7.701 7.701 7.969 -0.268 RESID 10 (S): N 110.077 110.077 109.843 0.234 RESID 10 (S): HA 4.704 4.704 4.700 0.004 RESID 10 (S): CB 64.064 64.064 64.459 -0.395 RESID 10 (S): H 8.148 8.148 7.963 0.185 RESID 11 (C): N 121.141 121.141 125.210 -4.069 RESID 11 (C): HA 4.870 4.870 4.816 0.054 RESID 11 (C): CB 44.031 44.031 27.580 16.451 RESID 11 (C): H 8.580 8.580 9.051 -0.471 RESID 12 (V): HA 3.565 3.565 3.818 -0.253 RESID 12 (V): CA 65.197 65.197 64.953 0.244 RESID 12 (V): H 7.776 7.776 8.126 -0.350 RESID 15 (K): N 117.195 117.195 122.388 -5.193 RESID 15 (K): HA 4.359 4.359 4.152 0.207 RESID 15 (K): C 177.505 177.505 177.501 0.004 RESID 15 (K): CA 59.442 59.442 57.779 1.663 RESID 15 (K): CB 32.571 32.571 32.248 0.323 RESID 15 (K): H 7.936 7.936 8.512 -0.576 RESID 16 (N): N 115.005 115.005 117.083 -2.078 RESID 16 (N): HA 5.075 5.075 4.674 0.401 RESID 16 (N): C 176.707 176.707 174.795 1.912 RESID 16 (N): CA 53.010 53.010 54.353 -1.343 RESID 16 (N): CB 39.169 39.169 38.175 0.994 RESID 16 (N): H 8.644 8.644 8.594 0.050 RESID 17 (D): N 118.040 118.040 118.006 0.034 RESID 17 (D): HA 4.863 4.863 4.851 0.011 RESID 17 (D): C 176.756 176.756 175.997 0.759 RESID 17 (D): CB 41.010 41.010 40.265 0.745 RESID 17 (D): H 7.592 7.592 7.711 -0.119 RESID 18 (C): N 119.499 119.499 117.935 1.564 RESID 18 (C): HA 4.900 4.900 4.250 0.650 RESID 18 (C): C 176.186 176.186 174.423 1.763 RESID 18 (C): CB 38.887 38.887 27.498 11.389 RESID 18 (C): H 8.729 8.729 8.037 0.692 RESID 19 (C): N 120.655 120.655 112.839 7.816 RESID 19 (C): HA 4.415 4.415 4.383 0.032 RESID 19 (C): C 171.719 171.719 172.746 -1.027 RESID 19 (C): CA 54.569 54.569 58.129 -3.560 RESID 19 (C): CB 40.917 40.917 29.692 11.225 RESID 19 (C): H 9.086 9.086 8.078 1.008 RESID 20 (E): N 118.445 118.445 123.033 -4.588 RESID 20 (E): HA 3.931 3.931 4.329 -0.398 RESID 20 (E): C 176.509 176.509 176.700 -0.191 RESID 20 (E): CA 57.820 57.820 56.833 0.987 RESID 20 (E): CB 29.903 29.903 29.853 0.050 RESID 20 (E): H 8.155 8.155 8.862 -0.707 RESID 21 (G): N 113.662 113.662 113.261 0.401 RESID 21 (G): C 172.614 172.614 172.715 -0.101 RESID 21 (G): CA 43.531 43.531 44.274 -0.743 RESID 21 (G): H 8.719 8.719 8.569 0.150 RESID 22 (L): N 120.372 120.372 118.402 1.970 RESID 22 (L): HA 5.081 5.081 5.265 -0.184 RESID 22 (L): C 174.927 174.927 175.939 -1.012 RESID 22 (L): CA 52.450 52.450 53.150 -0.700 RESID 22 (L): CB 44.511 44.511 45.837 -1.325 RESID 22 (L): H 7.641 7.641 7.178 0.463 RESID 23 (E): N 117.193 117.193 118.261 -1.068 RESID 23 (E): HA 4.708 4.708 4.653 0.055 RESID 23 (E): C 173.821 173.821 174.777 -0.956 RESID 23 (E): CA 53.332 53.332 54.427 -1.095 RESID 23 (E): CB 32.486 32.486 34.469 -1.983 RESID 23 (E): H 9.299 9.299 8.702 0.597 RESID 24 (C): N 123.260 123.260 119.890 3.370 RESID 24 (C): HA 4.801 4.801 4.823 -0.022 RESID 24 (C): CB 40.295 40.295 27.052 13.243 RESID 24 (C): H 8.953 8.953 8.716 0.237 RESID 25 (Y): N 134.523 134.523 127.784 6.739 RESID 25 (Y): HA 4.813 4.813 4.528 0.285 RESID 25 (Y): C 173.768 173.768 174.060 -0.292 RESID 25 (Y): CB 43.346 43.346 40.947 2.399 RESID 25 (Y): H 9.338 9.338 8.075 1.263 RESID 26 (K): N 127.496 127.496 123.771 3.725 RESID 26 (K): HA 4.096 4.096 4.181 -0.085 RESID 26 (K): C 174.360 174.360 174.995 -0.635 RESID 26 (K): CA 55.938 55.938 55.629 0.309 RESID 26 (K): CB 32.667 32.667 33.138 -0.471 RESID 26 (K): H 8.176 8.176 7.707 0.469 RESID 27 (R): N 125.899 125.899 121.994 3.905 RESID 27 (R): HA 4.225 4.225 4.364 -0.139 RESID 27 (R): C 174.385 174.385 174.702 -0.317 RESID 27 (R): CA 55.989 55.989 55.232 0.757 RESID 27 (R): CB 32.009 32.009 30.329 1.680 RESID 27 (R): H 7.493 7.493 8.063 -0.570 RESID 28 (R): N 121.214 121.214 118.870 2.344 RESID 28 (R): HA 3.912 3.912 4.344 -0.432 RESID 28 (R): C 176.613 176.613 176.306 0.307 RESID 28 (R): CA 57.614 57.614 56.049 1.565 RESID 28 (R): CB 29.675 29.675 30.690 -1.015 RESID 28 (R): H 8.519 8.519 8.427 0.092 RESID 29 (H): N 116.413 116.413 118.483 -2.070 RESID 29 (H): HA 4.480 4.480 4.734 -0.254 RESID 29 (H): C 174.166 174.166 174.634 -0.468 RESID 29 (H): CA 56.020 56.020 56.433 -0.413 RESID 29 (H): CB 28.134 28.134 29.942 -1.808 RESID 29 (H): H 8.771 8.771 8.411 0.360 RESID 30 (S): N 113.403 113.403 114.694 -1.291 RESID 30 (S): HA 4.469 4.469 4.921 -0.452 RESID 30 (S): C 173.332 173.332 172.869 0.463 RESID 30 (S): CA 57.257 57.257 57.184 0.073 RESID 30 (S): CB 63.559 63.559 64.932 -1.373 RESID 30 (S): H 7.826 7.826 7.910 -0.084 RESID 31 (F): N 118.662 118.662 119.963 -1.301 RESID 31 (F): HA 4.793 4.793 4.938 -0.145 RESID 31 (F): CB 40.312 40.312 39.870 0.442 RESID 31 (F): H 7.801 7.801 8.279 -0.478 RESID 32 (E): HA 4.610 4.610 4.244 0.366 RESID 32 (E): CB 30.289 30.289 29.947 0.342 RESID 33 (V): N 121.027 121.027 115.833 5.194 RESID 33 (V): HA 5.101 5.101 4.511 0.590 RESID 33 (V): C 175.754 175.754 174.864 0.890 RESID 33 (V): CA 58.545 58.545 59.266 -0.721 RESID 33 (V): CB 37.464 37.464 35.308 2.156 RESID 33 (V): H 8.581 8.581 8.161 0.420 RESID 34 (C): N 119.365 119.365 119.931 -0.566 RESID 34 (C): HA 5.064 5.064 4.619 0.445 RESID 34 (C): C 174.853 174.853 175.036 -0.183 RESID 34 (C): CA 54.695 54.695 60.066 -5.371 RESID 34 (C): CB 39.974 39.974 24.742 15.232 RESID 34 (C): H 7.968 7.968 8.718 -0.750 RESID 35 (V): N 122.141 122.141 119.891 2.250 RESID 35 (V): HA 4.468 4.468 4.158 0.310 RESID 35 (V): CA 58.030 58.030 57.553 0.477 RESID 35 (V): CB 33.216 33.216 32.881 0.335 RESID 35 (V): H 9.611 9.611 8.898 0.713 RESID 36 (P): HA 4.398 4.398 4.588 -0.190 RESID 36 (P): C 176.509 176.509 176.589 -0.080 RESID 36 (P): CA 63.320 63.320 62.423 0.897 RESID 36 (P): CB 32.112 32.112 31.907 0.205 RESID 37 (I): N 125.294 125.294 125.871 -0.577 RESID 37 (I): HA 4.131 4.131 4.385 -0.254 RESID 37 (I): CA 59.790 59.790 58.853 0.937 RESID 37 (I): CB 39.566 39.566 37.897 1.669 RESID 37 (I): H 7.927 7.927 7.820 0.107 RESID 38 (P): HA 4.337 4.337 4.545 -0.208 RESID 38 (P): C 177.800 177.800 177.531 0.269 RESID 38 (P): CA 64.094 64.094 63.578 0.517 RESID 38 (P): CB 31.731 31.731 31.980 -0.249 RESID 39 (G): N 112.745 112.745 112.435 0.310 RESID 39 (G): C 174.463 174.463 174.787 -0.324 RESID 39 (G): CA 45.463 45.463 45.223 0.240 RESID 39 (G): H 8.843 8.843 8.503 0.340 RESID 40 (F): N 120.803 120.803 119.896 0.907 RESID 40 (F): HA 4.321 4.321 4.515 -0.194 RESID 40 (F): C 174.706 174.706 175.033 -0.327 RESID 40 (F): CA 59.668 59.668 59.198 0.470 RESID 40 (F): CB 39.815 39.815 39.983 -0.168 RESID 40 (F): H 7.762 7.762 7.563 0.199 RESID 41 (C): N 120.807 120.807 121.774 -0.967 RESID 41 (C): HA 4.574 4.574 4.470 0.104 RESID 41 (C): C 171.732 171.732 171.788 -0.056 RESID 41 (C): CA 53.666 53.666 55.249 -1.583 RESID 41 (C): CB 44.109 44.109 30.570 13.539 RESID 41 (C): H 7.040 7.040 7.366 -0.326 RESID 42 (L): N 119.987 119.987 120.923 -0.936 RESID 42 (L): HA 4.272 4.272 4.744 -0.472 RESID 42 (L): C 173.872 173.872 175.928 -2.056 RESID 42 (L): CA 54.003 54.003 53.258 0.745 RESID 42 (L): CB 43.826 43.826 44.665 -0.839 RESID 42 (L): H 8.728 8.728 8.131 0.597 RESID 43 (V): N 115.632 115.632 116.198 -0.566 RESID 43 (V): HA 3.808 3.808 4.411 -0.603 RESID 43 (V): C 173.751 173.751 176.287 -2.536 RESID 43 (V): CA 60.258 60.258 60.683 -0.425 RESID 43 (V): CB 32.857 32.857 33.814 -0.957 RESID 43 (V): H 7.192 7.192 8.159 -0.967 RESID 44 (K): N 117.023 117.023 118.110 -1.087 RESID 44 (K): HA 3.230 3.230 4.118 -0.888 RESID 44 (K): C 176.385 176.385 175.557 0.828 RESID 44 (K): CA 58.773 58.773 58.161 0.612 RESID 44 (K): CB 32.031 32.031 31.790 0.241 RESID 44 (K): H 7.531 7.531 8.647 -1.116 RESID 45 (W): N 117.377 117.377 118.174 -0.797 RESID 45 (W): HA 4.447 4.447 4.790 -0.343 RESID 45 (W): C 175.675 175.675 175.036 0.639 RESID 45 (W): CA 58.021 58.021 56.087 1.934 RESID 45 (W): CB 27.995 27.995 30.697 -2.702 RESID 45 (W): H 9.364 9.364 7.621 1.743 RESID 46 (K): N 119.913 119.913 120.079 -0.166 RESID 46 (K): HA 4.390 4.390 4.754 -0.364 RESID 46 (K): C 176.776 176.776 176.022 0.754 RESID 46 (K): CA 55.161 55.161 54.749 0.412 RESID 46 (K): CB 33.666 33.666 34.941 -1.275 RESID 46 (K): H 7.985 7.985 7.423 0.562 RESID 47 (Q): N 121.031 121.031 120.356 0.675 RESID 47 (Q): HA 4.879 4.879 4.336 0.543 RESID 47 (Q): C 177.118 177.118 176.739 0.379 RESID 47 (Q): CB 28.555 28.555 29.016 -0.461 RESID 47 (Q): H 8.623 8.623 8.768 -0.145 RESID 48 (C): N 115.456 115.456 120.191 -4.735 RESID 48 (C): HA 4.756 4.756 4.826 -0.070 RESID 48 (C): C 173.978 173.978 175.485 -1.507 RESID 48 (C): CB 43.989 43.989 29.383 14.606 RESID 48 (C): H 8.365 8.365 8.389 -0.024 RESID 49 (D): N 123.208 123.208 123.890 -0.682 RESID 49 (D): HA 4.448 4.448 4.439 0.009 RESID 49 (D): C 177.773 177.773 177.200 0.573 RESID 49 (D): CA 56.988 56.988 56.436 0.552 RESID 49 (D): CB 41.080 41.080 41.185 -0.105 RESID 49 (D): H 7.839 7.839 7.660 0.179 RESID 50 (G): N 115.583 115.583 115.234 0.349 RESID 50 (G): C 173.522 173.522 175.026 -1.504 RESID 50 (G): CA 46.284 46.284 45.965 0.319 RESID 50 (G): H 9.371 9.371 9.074 0.297 RESID 51 (R): N 122.794 122.794 122.034 0.760 RESID 51 (R): HA 4.658 4.658 4.613 0.045 RESID 51 (R): C 176.977 176.977 176.808 0.169 RESID 51 (R): CA 54.752 54.752 54.653 0.099 RESID 51 (R): CB 31.083 31.083 29.860 1.223 RESID 51 (R): H 8.199 8.199 7.974 0.225 RESID 52 (E): N 117.957 117.957 118.921 -0.964 RESID 52 (E): HA 4.074 4.074 4.089 -0.015 RESID 52 (E): C 178.254 178.254 176.472 1.782 RESID 52 (E): CA 61.230 61.230 58.622 2.608 RESID 52 (E): CB 28.808 28.808 29.190 -0.382 RESID 52 (E): H 8.992 8.992 8.676 0.316 RESID 53 (R): N 116.423 116.423 116.892 -0.469 RESID 53 (R): HA 4.564 4.564 4.544 0.020 RESID 53 (R): C 177.327 177.327 175.343 1.984 RESID 53 (R): CA 55.480 55.480 56.036 -0.556 RESID 53 (R): CB 29.265 29.265 30.195 -0.930 RESID 53 (R): H 8.513 8.513 7.975 0.538 RESID 54 (D): N 118.043 118.043 120.128 -2.085 RESID 54 (D): HA 4.815 4.815 4.798 0.017 RESID 54 (D): C 176.941 176.941 175.325 1.616 RESID 54 (D): CB 40.747 40.747 43.784 -3.037 RESID 54 (D): H 7.933 7.933 8.047 -0.114 RESID 55 (C): N 118.999 118.999 118.295 0.704 RESID 55 (C): HA 4.977 4.977 4.164 0.813 RESID 55 (C): C 175.757 175.757 175.357 0.400 RESID 55 (C): CA 55.989 55.989 60.975 -4.986 RESID 55 (C): CB 38.434 38.434 27.203 11.231 RESID 55 (C): H 8.222 8.222 7.583 0.639 RESID 56 (C): N 121.139 121.139 120.142 0.997 RESID 56 (C): HA 4.334 4.334 4.315 0.019 RESID 56 (C): C 171.957 171.957 175.517 -3.560 RESID 56 (C): CA 54.491 54.491 59.806 -5.315 RESID 56 (C): CB 41.013 41.013 28.343 12.670 RESID 56 (C): H 8.999 8.999 8.108 0.891 RESID 57 (A): N 120.553 120.553 123.917 -3.364 RESID 57 (A): HA 4.073 4.073 4.220 -0.147 RESID 57 (A): C 178.248 178.248 178.299 -0.051 RESID 57 (A): CA 53.764 53.764 53.007 0.757 RESID 57 (A): CB 18.397 18.397 18.764 -0.367 RESID 57 (A): H 8.084 8.084 8.490 -0.406 RESID 58 (G): N 110.247 110.247 111.608 -1.361 RESID 58 (G): C 173.204 173.204 174.433 -1.229 RESID 58 (G): CA 44.758 44.758 45.164 -0.406 RESID 58 (G): H 8.713 8.713 8.685 0.028 RESID 59 (L): N 120.155 120.155 121.744 -1.589 RESID 59 (L): HA 4.966 4.966 4.599 0.367 RESID 59 (L): C 175.349 175.349 176.104 -0.755 RESID 59 (L): CA 52.445 52.445 54.662 -2.217 RESID 59 (L): CB 44.484 44.484 43.778 0.706 RESID 59 (L): H 7.901 7.901 7.312 0.589 RESID 60 (E): N 117.726 117.726 115.593 2.133 RESID 60 (E): HA 4.679 4.679 4.424 0.255 RESID 60 (E): C 174.016 174.016 174.582 -0.566 RESID 60 (E): CB 32.595 32.595 32.090 0.505 RESID 60 (E): H 9.145 9.145 8.080 1.065 RESID 61 (C): N 122.299 122.299 123.110 -0.811 RESID 61 (C): HA 4.846 4.846 4.399 0.447 RESID 61 (C): C 173.374 173.374 174.841 -1.467 RESID 61 (C): CB 39.474 39.474 25.338 14.136 RESID 61 (C): H 9.064 9.064 9.043 0.021 RESID 62 (W): N 135.668 135.668 130.462 5.206 RESID 62 (W): HA 4.898 4.898 4.605 0.293 RESID 62 (W): C 174.430 174.430 174.827 -0.397 RESID 62 (W): CA 56.466 56.466 55.773 0.694 RESID 62 (W): CB 30.985 30.985 30.643 0.342 RESID 62 (W): H 9.434 9.434 8.273 1.161 RESID 63 (K): N 128.624 128.624 128.112 0.512 RESID 63 (K): HA 4.347 4.347 4.332 0.015 RESID 63 (K): C 175.409 175.409 175.597 -0.188 RESID 63 (K): CA 55.621 55.621 55.232 0.389 RESID 63 (K): CB 32.518 32.518 32.316 0.203 RESID 63 (K): H 8.392 8.392 8.579 -0.187 RESID 64 (R): N 125.507 125.507 124.813 0.694 RESID 64 (R): HA 3.935 3.935 4.302 -0.367 RESID 64 (R): C 175.704 175.704 174.604 1.100 RESID 64 (R): CA 55.854 55.854 55.460 0.394 RESID 64 (R): CB 32.496 32.496 32.029 0.467 RESID 64 (R): H 7.877 7.877 7.999 -0.122 RESID 65 (S): N 115.709 115.709 117.563 -1.854 RESID 65 (S): HA 4.306 4.306 4.799 -0.493 RESID 65 (S): C 175.289 175.289 174.918 0.371 RESID 65 (S): CA 58.778 58.778 57.523 1.256 RESID 65 (S): CB 63.667 63.667 64.882 -1.215 RESID 65 (S): H 8.198 8.198 8.340 -0.142 RESID 66 (G): N 110.671 110.671 113.743 -3.072 RESID 66 (G): C 174.634 174.634 174.853 -0.219 RESID 66 (G): CA 46.080 46.080 45.062 1.018 RESID 66 (G): H 8.675 8.675 8.630 0.045 RESID 67 (N): N 118.608 118.608 117.541 1.067 RESID 67 (N): HA 4.662 4.662 4.800 -0.138 RESID 67 (N): C 175.108 175.108 175.438 -0.330 RESID 67 (N): CA 52.755 52.755 53.882 -1.127 RESID 67 (N): CB 38.500 38.500 39.621 -1.121 RESID 67 (N): H 8.374 8.374 8.288 0.086 RESID 68 (K): N 119.218 119.218 119.531 -0.313 RESID 68 (K): HA 4.330 4.330 4.534 -0.204 RESID 68 (K): C 176.405 176.405 175.702 0.703 RESID 68 (K): CA 56.407 56.407 55.288 1.119 RESID 68 (K): CB 33.907 33.907 33.937 -0.030 RESID 68 (K): H 7.816 7.816 7.749 0.067 RESID 69 (S): N 115.165 115.165 115.528 -0.363 RESID 69 (S): HA 4.615 4.615 4.425 0.190 RESID 69 (S): C 174.381 174.381 174.189 0.192 RESID 69 (S): CA 57.773 57.773 58.167 -0.394 RESID 69 (S): CB 64.533 64.533 63.842 0.691 RESID 69 (S): H 8.176 8.176 8.276 -0.100 RESID 70 (S): N 121.583 121.583 117.163 4.420 RESID 70 (S): HA 5.011 5.011 4.358 0.653 RESID 70 (S): C 175.256 175.256 174.435 0.821 RESID 70 (S): CA 58.455 58.455 58.309 0.146 RESID 70 (S): CB 63.987 63.987 63.346 0.641 RESID 70 (S): H 9.539 9.539 8.322 1.217 RESID 71 (V): N 115.977 115.977 119.245 -3.268 RESID 71 (V): HA 5.338 5.338 4.844 0.494 RESID 71 (V): C 176.220 176.220 174.832 1.388 RESID 71 (V): CA 58.655 58.655 58.579 0.076 RESID 71 (V): CB 37.422 37.422 33.880 3.542 RESID 71 (V): H 8.502 8.502 7.847 0.655 RESID 72 (C): N 120.794 120.794 118.515 2.279 RESID 72 (C): HA 5.025 5.025 5.506 -0.481 RESID 72 (C): C 174.142 174.142 174.461 -0.319 RESID 72 (C): CA 54.465 54.465 57.699 -3.234 RESID 72 (C): CB 38.458 38.458 29.347 9.111 RESID 72 (C): H 8.557 8.557 8.088 0.469 RESID 73 (A): N 130.318 130.318 125.569 4.749 RESID 73 (A): HA 4.460 4.460 4.768 -0.308 RESID 73 (A): CA 49.597 49.597 49.489 0.108 RESID 73 (A): CB 21.534 21.534 20.387 1.147 RESID 73 (A): H 9.629 9.629 8.781 0.848 RESID 74 (P): HA 4.500 4.500 4.507 -0.007 RESID 74 (P): C 176.504 176.504 176.600 -0.096 RESID 74 (P): CA 63.219 63.219 61.938 1.281 RESID 74 (P): CB 31.903 31.903 32.240 -0.337 RESID 75 (I): N 122.019 122.019 114.295 7.724 RESID 75 (I): HA 3.944 3.944 3.943 0.001 RESID 75 (I): C 175.793 175.793 175.832 -0.039 RESID 75 (I): CA 62.346 62.346 61.987 0.359 RESID 75 (I): CB 38.969 38.969 37.818 1.151 RESID 75 (I): H 7.769 7.769 8.026 -0.257 N HA C CA CB H RESID 3 (E): -0.067 -0.116 0.242 0.371 -0.697 -0.022 RESID 4 (C): 2.644 0.163 -2.364 ----- 13.445 -0.081 RESID 5 (I): -0.433 -0.100 -1.993 0.521 1.292 0.832 RESID 6 (R): -1.479 -0.232 -1.844 -0.816 0.973 -0.844 RESID 7 (K): -4.801 -0.694 -1.385 1.002 0.056 -0.775 RESID 8 (W): -8.085 -0.067 -0.685 -0.240 0.902 1.222 RESID 9 (L): 0.543 0.089 -0.007 ----- -1.738 -0.268 RESID 10 (S): 0.234 0.004 ----- ----- -0.395 0.185 RESID 11 (C): -4.069 0.054 ----- ----- 16.451 -0.471 RESID 12 (V): ----- -0.253 ----- 0.244 ----- -0.350 RESID 15 (K): -5.193 0.207 0.004 1.663 0.323 -0.576 RESID 16 (N): -2.078 0.401 1.912 -1.343 0.994 0.050 RESID 17 (D): 0.034 0.011 0.759 ----- 0.745 -0.119 RESID 18 (C): 1.564 0.650 1.763 ----- 11.389 0.692 RESID 19 (C): 7.816 0.032 -1.027 -3.560 11.225 1.008 RESID 20 (E): -4.588 -0.398 -0.191 0.987 0.050 -0.707 RESID 21 (G): 0.401 ----- -0.101 -0.743 ----- 0.150 RESID 22 (L): 1.970 -0.184 -1.012 -0.700 -1.325 0.463 RESID 23 (E): -1.068 0.055 -0.956 -1.095 -1.983 0.597 RESID 24 (C): 3.370 -0.022 ----- ----- 13.243 0.237 RESID 25 (Y): 6.739 0.285 -0.292 ----- 2.399 1.263 RESID 26 (K): 3.725 -0.085 -0.635 0.309 -0.471 0.469 RESID 27 (R): 3.905 -0.139 -0.317 0.757 1.680 -0.570 RESID 28 (R): 2.344 -0.432 0.307 1.565 -1.015 0.092 RESID 29 (H): -2.070 -0.254 -0.468 -0.413 -1.808 0.360 RESID 30 (S): -1.291 -0.452 0.463 0.073 -1.373 -0.084 RESID 31 (F): -1.301 -0.145 ----- ----- 0.442 -0.478 RESID 32 (E): ----- 0.366 ----- ----- 0.342 ----- RESID 33 (V): 5.194 0.590 0.890 -0.721 2.156 0.420 RESID 34 (C): -0.566 0.445 -0.183 -5.371 15.232 -0.750 RESID 35 (V): 2.250 0.310 ----- 0.477 0.335 0.713 RESID 36 (P): ----- -0.190 -0.080 0.897 0.205 ----- RESID 37 (I): -0.577 -0.254 ----- 0.937 1.669 0.107 RESID 38 (P): ----- -0.208 0.269 0.517 -0.249 ----- RESID 39 (G): 0.310 ----- -0.324 0.240 ----- 0.340 RESID 40 (F): 0.907 -0.194 -0.327 0.470 -0.168 0.199 RESID 41 (C): -0.967 0.104 -0.056 -1.583 13.539 -0.326 RESID 42 (L): -0.936 -0.472 -2.056 0.745 -0.839 0.597 RESID 43 (V): -0.566 -0.603 -2.536 -0.425 -0.957 -0.967 RESID 44 (K): -1.087 -0.888 0.828 0.612 0.241 -1.116 RESID 45 (W): -0.797 -0.343 0.639 1.934 -2.702 1.743 RESID 46 (K): -0.166 -0.364 0.754 0.412 -1.275 0.562 RESID 47 (Q): 0.675 0.543 0.379 ----- -0.461 -0.145 RESID 48 (C): -4.735 -0.070 -1.507 ----- 14.606 -0.024 RESID 49 (D): -0.682 0.009 0.573 0.552 -0.105 0.179 RESID 50 (G): 0.349 ----- -1.504 0.319 ----- 0.297 RESID 51 (R): 0.760 0.045 0.169 0.099 1.223 0.225 RESID 52 (E): -0.964 -0.015 1.782 2.608 -0.382 0.316 RESID 53 (R): -0.469 0.020 1.984 -0.556 -0.930 0.538 RESID 54 (D): -2.085 0.017 1.616 ----- -3.037 -0.114 RESID 55 (C): 0.704 0.813 0.400 -4.986 11.231 0.639 RESID 56 (C): 0.997 0.019 -3.560 -5.315 12.670 0.891 RESID 57 (A): -3.364 -0.147 -0.051 0.757 -0.367 -0.406 RESID 58 (G): -1.361 ----- -1.229 -0.406 ----- 0.028 RESID 59 (L): -1.589 0.367 -0.755 -2.217 0.706 0.589 RESID 60 (E): 2.133 0.255 -0.566 ----- 0.505 1.065 RESID 61 (C): -0.811 0.447 -1.467 ----- 14.136 0.021 RESID 62 (W): 5.206 0.293 -0.397 0.694 0.342 1.161 RESID 63 (K): 0.512 0.015 -0.188 0.389 0.203 -0.187 RESID 64 (R): 0.694 -0.367 1.100 0.394 0.467 -0.122 RESID 65 (S): -1.854 -0.493 0.371 1.256 -1.215 -0.142 RESID 66 (G): -3.072 ----- -0.219 1.018 ----- 0.045 RESID 67 (N): 1.067 -0.138 -0.330 -1.127 -1.121 0.086 RESID 68 (K): -0.313 -0.204 0.703 1.119 -0.030 0.067 RESID 69 (S): -0.363 0.190 0.192 -0.394 0.691 -0.100 RESID 70 (S): 4.420 0.653 0.821 0.146 0.641 1.217 RESID 71 (V): -3.268 0.494 1.388 0.076 3.542 0.655 RESID 72 (C): 2.279 -0.481 -0.319 -3.234 9.111 0.469 RESID 73 (A): 4.749 -0.308 ----- 0.108 1.147 0.848 RESID 74 (P): ----- -0.007 -0.096 1.281 -0.337 ----- RESID 75 (I): 7.724 0.001 -0.039 0.359 1.151 -0.257 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 66 Average Difference: -0.138 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 77 Average Difference: -0.012 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 63 Average Difference: 0.167 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 56 Average Difference: 0.167 +/- 1.643 ppm DATA CS_STAT_INFO CB RMS: 5.722 ppm Count: 66 Average Difference: -2.366 +/- 5.250 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 67 Average Difference: -0.174 +/- 0.586 ppm