For BMRB entry 18831: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 122.982 -1.868 RESID 2 (Q): HA 5.364 5.364 5.275 0.089 RESID 2 (Q): C 175.892 175.892 175.698 0.194 RESID 2 (Q): CA 53.828 53.828 54.566 -0.738 RESID 2 (Q): CB 29.948 29.948 31.161 -1.213 RESID 2 (Q): H 8.384 8.384 8.266 0.118 RESID 3 (I): N 114.990 114.990 112.836 2.154 RESID 3 (I): HA 4.310 4.310 4.286 0.024 RESID 3 (I): C 172.645 172.645 173.991 -1.346 RESID 3 (I): CA 58.775 58.775 59.697 -0.922 RESID 3 (I): CB 41.364 41.364 41.600 -0.236 RESID 3 (I): H 8.392 8.392 8.026 0.366 RESID 4 (F): N 118.863 118.863 120.723 -1.860 RESID 4 (F): HA 5.548 5.548 4.867 0.681 RESID 4 (F): C 175.076 175.076 175.370 -0.294 RESID 4 (F): CA 55.060 55.060 54.645 0.415 RESID 4 (F): CB 40.410 40.410 39.699 0.711 RESID 4 (F): H 8.731 8.731 7.870 0.861 RESID 5 (V): N 119.550 119.550 116.244 3.306 RESID 5 (V): HA 5.055 5.055 4.600 0.455 RESID 5 (V): C 174.974 174.974 174.829 0.145 RESID 5 (V): CA 59.904 59.904 60.134 -0.230 RESID 5 (V): CB 33.375 33.375 33.605 -0.230 RESID 5 (V): H 9.155 9.155 8.091 1.064 RESID 6 (K): N 129.015 129.015 127.822 1.193 RESID 6 (K): HA 4.977 4.977 4.308 0.669 RESID 6 (K): C 176.045 176.045 176.379 -0.334 RESID 6 (K): CA 54.697 54.697 56.302 -1.605 RESID 6 (K): CB 34.391 34.391 32.827 1.564 RESID 6 (K): H 9.078 9.078 8.494 0.584 RESID 7 (G): N 111.500 111.500 113.024 -1.524 RESID 7 (G): C 175.552 175.552 174.782 0.770 RESID 7 (G): CA 43.924 43.924 43.647 0.277 RESID 7 (G): H 8.649 8.649 7.928 0.721 RESID 8 (L): N 120.313 120.313 119.060 1.253 RESID 8 (L): HA 4.303 4.303 4.193 0.110 RESID 8 (L): CA 56.498 56.498 57.005 -0.507 RESID 8 (L): CB 41.779 41.779 42.116 -0.337 RESID 8 (L): H 8.562 8.562 8.471 0.091 RESID 9 (T): HA 4.564 4.564 4.228 0.336 RESID 9 (T): C 175.093 175.093 175.712 -0.619 RESID 9 (T): CA 60.451 60.451 62.492 -2.041 RESID 9 (T): CB 69.020 69.020 68.948 0.072 RESID 10 (G): N 109.154 109.154 111.117 -1.963 RESID 10 (G): C 174.039 174.039 173.996 0.043 RESID 10 (G): CA 44.836 44.836 44.858 -0.022 RESID 10 (G): H 8.123 8.123 7.680 0.443 RESID 11 (K): N 120.968 120.968 123.087 -2.119 RESID 11 (K): HA 4.800 4.800 4.378 0.422 RESID 11 (K): CA 55.640 55.640 56.159 -0.519 RESID 11 (K): CB 32.390 32.390 32.931 -0.541 RESID 11 (K): H 8.021 8.021 7.665 0.356 RESID 12 (T): HA 5.006 5.006 4.998 0.008 RESID 12 (T): C 174.362 174.362 175.178 -0.816 RESID 12 (T): CA 61.969 61.969 61.212 0.758 RESID 12 (T): CB 61.769 61.769 69.933 -8.164 RESID 13 (T): N 124.317 124.317 120.756 3.561 RESID 13 (T): HA 4.721 4.721 4.635 0.086 RESID 13 (T): C 173.104 173.104 174.377 -1.273 RESID 13 (T): CA 61.786 61.786 61.753 0.033 RESID 13 (T): CB 70.179 70.179 70.657 -0.478 RESID 13 (T): H 9.028 9.028 8.184 0.844 RESID 14 (T): N 122.168 122.168 119.464 2.704 RESID 14 (T): HA 5.055 5.055 4.942 0.113 RESID 14 (T): C 173.274 173.274 173.726 -0.452 RESID 14 (T): CA 61.284 61.284 62.233 -0.949 RESID 14 (T): CB 69.510 69.510 69.676 -0.166 RESID 14 (T): H 8.731 8.731 8.655 0.076 RESID 15 (L): N 125.117 125.117 124.047 1.070 RESID 15 (L): HA 4.772 4.772 4.728 0.044 RESID 15 (L): C 174.702 174.702 175.339 -0.637 RESID 15 (L): CA 52.451 52.451 53.771 -1.320 RESID 15 (L): CB 46.271 46.271 46.132 0.139 RESID 15 (L): H 8.912 8.912 8.425 0.487 RESID 16 (E): N 122.278 122.278 123.730 -1.452 RESID 16 (E): HA 4.994 4.994 4.642 0.352 RESID 16 (E): C 175.926 175.926 175.083 0.843 RESID 16 (E): CA 55.060 55.060 56.147 -1.087 RESID 16 (E): CB 28.484 28.484 30.067 -1.583 RESID 16 (E): H 8.224 8.224 8.588 -0.364 RESID 17 (V): N 116.959 116.959 119.591 -2.632 RESID 17 (V): HA 4.776 4.776 4.553 0.223 RESID 17 (V): C 173.767 173.767 174.055 -0.288 RESID 17 (V): CA 58.205 58.205 59.674 -1.469 RESID 17 (V): CB 35.869 35.869 34.851 1.018 RESID 17 (V): H 8.881 8.881 7.703 1.178 RESID 18 (E): N 118.016 118.016 120.320 -2.304 RESID 18 (E): HA 5.062 5.062 4.727 0.335 RESID 18 (E): CA 52.483 52.483 52.709 -0.226 RESID 18 (E): CB 30.593 30.593 32.199 -1.606 RESID 18 (E): H 8.492 8.492 8.386 0.106 RESID 19 (P): HA 4.182 4.182 4.051 0.131 RESID 19 (P): C 175.297 175.297 178.099 -2.802 RESID 19 (P): CA 64.890 64.890 65.999 -1.109 RESID 19 (P): CB 31.116 31.116 31.884 -0.768 RESID 20 (S): N 103.828 103.828 110.056 -6.228 RESID 20 (S): HA 4.437 4.437 4.195 0.242 RESID 20 (S): C 174.447 174.447 174.758 -0.311 RESID 20 (S): CA 56.743 56.743 59.533 -2.790 RESID 20 (S): CB 62.880 62.880 62.811 0.069 RESID 20 (S): H 7.103 7.103 8.381 -1.278 RESID 21 (D): N 123.913 123.913 124.471 -0.558 RESID 21 (D): HA 4.738 4.738 4.574 0.164 RESID 21 (D): C 176.402 176.402 175.985 0.417 RESID 21 (D): CA 55.390 55.390 54.913 0.477 RESID 21 (D): CB 40.370 40.370 41.874 -1.504 RESID 21 (D): H 8.045 8.045 7.983 0.062 RESID 22 (T): N 109.500 109.500 115.727 -6.227 RESID 22 (T): HA 4.938 4.938 4.519 0.419 RESID 22 (T): C 176.555 176.555 176.141 0.414 RESID 22 (T): CA 59.079 59.079 61.397 -2.318 RESID 22 (T): CB 70.433 70.433 70.924 -0.491 RESID 22 (T): H 7.967 7.967 7.957 0.010 RESID 23 (I): N 121.579 121.579 121.641 -0.062 RESID 23 (I): HA 3.692 3.692 3.795 -0.103 RESID 23 (I): CA 61.819 61.819 62.662 -0.843 RESID 23 (I): CB 33.920 33.920 36.218 -2.298 RESID 23 (I): H 8.628 8.628 8.109 0.519 RESID 24 (E): HA 3.954 3.954 3.842 0.112 RESID 24 (E): C 179.002 179.002 178.840 0.162 RESID 24 (E): CA 60.330 60.330 59.972 0.358 RESID 24 (E): CB 27.940 27.940 29.228 -1.288 RESID 25 (N): N 121.468 121.468 117.792 3.676 RESID 25 (N): HA 4.620 4.620 4.539 0.081 RESID 25 (N): C 178.322 178.322 177.826 0.496 RESID 25 (N): CA 55.244 55.244 55.784 -0.540 RESID 25 (N): CB 37.760 37.760 38.188 -0.428 RESID 25 (N): H 7.953 7.953 7.475 0.478 RESID 26 (V): N 122.536 122.536 120.778 1.758 RESID 26 (V): HA 3.484 3.484 3.534 -0.050 RESID 26 (V): C 177.812 177.812 178.078 -0.266 RESID 26 (V): CA 67.046 67.046 66.975 0.071 RESID 26 (V): CB 30.300 30.300 31.232 -0.932 RESID 26 (V): H 8.312 8.312 7.710 0.602 RESID 27 (K): N 119.303 119.303 119.011 0.292 RESID 27 (K): HA 4.587 4.587 3.946 0.641 RESID 27 (K): C 180.277 180.277 179.068 1.209 RESID 27 (K): CA 58.883 58.883 59.950 -1.067 RESID 27 (K): CB 33.103 33.103 31.988 1.115 RESID 27 (K): H 8.742 8.742 8.571 0.171 RESID 28 (A): N 123.505 123.505 122.440 1.065 RESID 28 (A): HA 4.230 4.230 4.120 0.110 RESID 28 (A): C 180.215 180.215 179.196 1.019 RESID 28 (A): CA 54.840 54.840 54.795 0.045 RESID 28 (A): CB 17.096 17.096 18.431 -1.335 RESID 28 (A): H 7.877 7.877 7.499 0.378 RESID 29 (K): N 120.598 120.598 118.668 1.930 RESID 29 (K): HA 4.250 4.250 4.149 0.101 RESID 29 (K): C 180.229 180.229 179.297 0.932 RESID 29 (K): CA 59.142 59.142 59.312 -0.170 RESID 29 (K): CB 32.520 32.520 32.461 0.059 RESID 29 (K): H 7.927 7.927 7.786 0.141 RESID 30 (I): N 121.068 121.068 120.286 0.782 RESID 30 (I): HA 3.580 3.580 3.641 -0.061 RESID 30 (I): C 180.286 180.286 177.367 2.919 RESID 30 (I): CA 65.377 65.377 65.285 0.092 RESID 30 (I): CB 36.440 36.440 37.915 -1.475 RESID 30 (I): H 8.614 8.614 8.201 0.413 RESID 31 (Q): N 126.930 126.930 118.961 7.969 RESID 31 (Q): HA 3.997 3.997 4.072 -0.075 RESID 31 (Q): C 178.844 178.844 177.184 1.660 RESID 31 (Q): CA 59.186 59.186 58.630 0.556 RESID 31 (Q): CB 27.100 27.100 28.285 -1.185 RESID 31 (Q): H 8.756 8.756 8.265 0.491 RESID 32 (D): N 120.549 120.549 118.737 1.812 RESID 32 (D): HA 4.414 4.414 4.613 -0.199 RESID 32 (D): C 177.501 177.501 177.377 0.124 RESID 32 (D): CA 57.031 57.031 56.316 0.715 RESID 32 (D): CB 40.370 40.370 40.872 -0.502 RESID 32 (D): H 8.033 8.033 7.755 0.278 RESID 33 (K): N 113.834 113.834 118.827 -4.993 RESID 33 (K): HA 4.333 4.333 4.203 0.130 RESID 33 (K): C 178.038 178.038 178.001 0.037 RESID 33 (K): CA 56.860 56.860 58.236 -1.376 RESID 33 (K): CB 33.360 33.360 32.954 0.406 RESID 33 (K): H 7.386 7.386 7.509 -0.123 RESID 34 (T): N 106.465 106.465 109.675 -3.210 RESID 34 (T): HA 4.718 4.718 4.470 0.248 RESID 34 (T): C 175.819 175.819 176.269 -0.450 RESID 34 (T): CA 62.179 62.179 62.247 -0.068 RESID 34 (T): CB 72.477 72.477 69.728 2.749 RESID 34 (T): H 8.263 8.263 8.292 -0.029 RESID 35 (G): N 112.744 112.744 110.084 2.660 RESID 35 (G): C 174.166 174.166 174.390 -0.224 RESID 35 (G): CA 44.606 44.606 45.666 -1.060 RESID 35 (G): H 8.810 8.810 7.921 0.889 RESID 36 (L): N 125.200 125.200 122.568 2.632 RESID 36 (L): HA 4.535 4.535 4.587 -0.052 RESID 36 (L): CA 52.084 52.084 51.933 0.151 RESID 36 (L): CB 42.445 42.445 41.967 0.478 RESID 36 (L): H 7.614 7.614 7.252 0.362 RESID 37 (P): HA 4.664 4.664 4.633 0.031 RESID 37 (P): CA 60.900 60.900 61.343 -0.443 RESID 37 (P): CB 30.870 30.870 30.843 0.027 RESID 38 (P): HA 4.150 4.150 4.305 -0.155 RESID 38 (P): C 178.123 178.123 177.905 0.218 RESID 38 (P): CA 65.601 65.601 65.505 0.096 RESID 38 (P): CB 32.400 32.400 31.441 0.959 RESID 39 (D): N 113.380 113.380 115.361 -1.981 RESID 39 (D): HA 4.477 4.477 4.491 -0.014 RESID 39 (D): C 176.823 176.823 176.601 0.222 RESID 39 (D): CA 55.050 55.050 55.132 -0.082 RESID 39 (D): CB 39.150 39.150 39.099 0.051 RESID 39 (D): H 8.518 8.518 8.614 -0.096 RESID 40 (Q): N 116.933 116.933 117.929 -0.996 RESID 40 (Q): HA 4.545 4.545 4.644 -0.099 RESID 40 (Q): C 174.900 174.900 174.661 0.239 RESID 40 (Q): CA 54.940 54.940 55.253 -0.313 RESID 40 (Q): CB 29.160 29.160 30.058 -0.898 RESID 40 (Q): H 7.864 7.864 7.595 0.269 RESID 41 (Q): N 118.389 118.389 118.629 -0.240 RESID 41 (Q): HA 4.381 4.381 4.630 -0.249 RESID 41 (Q): C 175.848 175.848 174.732 1.116 RESID 41 (Q): CA 55.276 55.276 55.154 0.122 RESID 41 (Q): CB 30.840 30.840 31.511 -0.671 RESID 41 (Q): H 7.446 7.446 7.340 0.106 RESID 42 (R): N 123.499 123.499 122.782 0.717 RESID 42 (R): HA 4.561 4.561 4.555 0.006 RESID 42 (R): C 173.812 173.812 174.052 -0.240 RESID 42 (R): CA 54.933 54.933 55.818 -0.885 RESID 42 (R): CB 30.807 30.807 32.688 -1.881 RESID 42 (R): H 8.408 8.408 8.628 -0.220 RESID 43 (L): N 124.567 124.567 126.627 -2.060 RESID 43 (L): HA 5.361 5.361 4.745 0.616 RESID 43 (L): C 175.353 175.353 175.502 -0.149 RESID 43 (L): CA 52.573 52.573 53.810 -1.237 RESID 43 (L): CB 44.714 44.714 43.778 0.936 RESID 43 (L): H 8.859 8.859 8.675 0.184 RESID 44 (I): N 122.662 122.662 122.371 0.291 RESID 44 (I): HA 5.000 5.000 4.939 0.061 RESID 44 (I): C 175.579 175.579 174.439 1.140 RESID 44 (I): CA 58.310 58.310 60.338 -2.028 RESID 44 (I): CB 40.528 40.528 41.818 -1.290 RESID 44 (I): H 9.206 9.206 8.290 0.916 RESID 45 (F): N 124.709 124.709 127.378 -2.669 RESID 45 (F): HA 5.238 5.238 5.008 0.230 RESID 45 (F): C 174.561 174.561 175.334 -0.773 RESID 45 (F): CA 55.849 55.849 55.578 0.271 RESID 45 (F): CB 42.890 42.890 42.842 0.048 RESID 45 (F): H 8.828 8.828 9.011 -0.183 RESID 46 (A): N 132.860 132.860 129.776 3.084 RESID 46 (A): HA 3.751 3.751 3.591 0.160 RESID 46 (A): C 177.247 177.247 177.134 0.113 RESID 46 (A): CA 51.858 51.858 52.954 -1.096 RESID 46 (A): CB 15.885 15.885 16.694 -0.809 RESID 46 (A): H 9.010 9.010 8.917 0.093 RESID 47 (G): N 102.630 102.630 102.566 0.064 RESID 47 (G): C 173.643 173.643 174.408 -0.765 RESID 47 (G): CA 44.703 44.703 45.080 -0.376 RESID 47 (G): H 8.089 8.089 8.709 -0.620 RESID 48 (K): N 122.237 122.237 121.985 0.252 RESID 48 (K): HA 4.667 4.667 4.486 0.181 RESID 48 (K): C 174.519 174.519 175.312 -0.793 RESID 48 (K): CA 54.001 54.001 55.240 -1.240 RESID 48 (K): CB 33.550 33.550 33.678 -0.128 RESID 48 (K): H 8.028 8.028 8.135 -0.107 RESID 49 (Q): N 123.092 123.092 125.055 -1.963 RESID 49 (Q): HA 4.497 4.497 4.391 0.106 RESID 49 (Q): C 175.635 175.635 175.524 0.111 RESID 49 (Q): CA 55.390 55.390 55.665 -0.275 RESID 49 (Q): CB 28.407 28.407 29.602 -1.195 RESID 49 (Q): H 8.643 8.643 8.662 -0.019 RESID 50 (L): N 125.507 125.507 127.474 -1.967 RESID 50 (L): HA 4.153 4.153 3.953 0.200 RESID 50 (L): C 176.611 176.611 176.298 0.313 RESID 50 (L): CA 53.571 53.571 54.578 -1.007 RESID 50 (L): CB 40.803 40.803 42.475 -1.672 RESID 50 (L): H 8.544 8.544 7.890 0.654 RESID 51 (E): N 123.223 123.223 119.028 4.195 RESID 51 (E): HA 4.609 4.609 4.547 0.062 RESID 51 (E): C 175.226 175.226 174.714 0.512 RESID 51 (E): CA 55.480 55.480 55.057 0.423 RESID 51 (E): CB 31.300 31.300 33.859 -2.559 RESID 51 (E): H 8.410 8.410 8.978 -0.568 RESID 52 (D): N 120.438 120.438 120.806 -0.368 RESID 52 (D): HA 4.433 4.433 4.527 -0.094 RESID 52 (D): CA 55.992 55.992 55.655 0.337 RESID 52 (D): CB 40.080 40.080 41.188 -1.108 RESID 52 (D): H 8.202 8.202 8.601 -0.399 RESID 53 (G): C 174.703 174.703 174.618 0.085 RESID 53 (G): CA 44.809 44.809 45.440 -0.631 RESID 54 (R): N 119.424 119.424 121.572 -2.148 RESID 54 (R): HA 4.796 4.796 4.907 -0.111 RESID 54 (R): C 175.226 175.226 175.869 -0.643 RESID 54 (R): CA 53.567 53.567 54.133 -0.566 RESID 54 (R): CB 31.960 31.960 32.373 -0.413 RESID 54 (R): H 7.485 7.485 7.550 -0.065 RESID 55 (T): N 109.146 109.146 110.016 -0.870 RESID 55 (T): HA 5.330 5.330 4.831 0.499 RESID 55 (T): C 176.484 176.484 175.282 1.202 RESID 55 (T): CA 59.151 59.151 59.560 -0.409 RESID 55 (T): CB 71.868 71.868 72.232 -0.364 RESID 55 (T): H 8.915 8.915 8.049 0.866 RESID 56 (L): N 117.771 117.771 120.867 -3.096 RESID 56 (L): HA 4.124 4.124 4.187 -0.063 RESID 56 (L): C 180.611 180.611 178.705 1.906 RESID 56 (L): CA 57.975 57.975 58.314 -0.339 RESID 56 (L): CB 39.776 39.776 41.626 -1.850 RESID 56 (L): H 8.192 8.192 8.993 -0.801 RESID 57 (S): N 113.230 113.230 112.433 0.797 RESID 57 (S): HA 4.323 4.323 4.150 0.173 RESID 57 (S): C 178.166 178.166 175.504 2.662 RESID 57 (S): CA 60.523 60.523 60.907 -0.384 RESID 57 (S): CB 61.940 61.940 62.738 -0.798 RESID 57 (S): H 8.423 8.423 8.196 0.227 RESID 58 (D): N 124.565 124.565 122.384 2.181 RESID 58 (D): HA 4.342 4.342 4.475 -0.133 RESID 58 (D): C 177.303 177.303 177.201 0.102 RESID 58 (D): CA 56.860 56.860 56.143 0.717 RESID 58 (D): CB 39.787 39.787 40.700 -0.913 RESID 58 (D): H 7.945 7.945 7.553 0.392 RESID 59 (Y): N 115.843 115.843 116.771 -0.928 RESID 59 (Y): HA 4.696 4.696 4.526 0.170 RESID 59 (Y): C 174.590 174.590 175.482 -0.892 RESID 59 (Y): CA 57.745 57.745 58.279 -0.534 RESID 59 (Y): CB 39.430 39.430 38.240 1.190 RESID 59 (Y): H 7.311 7.311 7.442 -0.131 RESID 60 (N): N 115.827 115.827 115.911 -0.084 RESID 60 (N): HA 4.407 4.407 4.326 0.081 RESID 60 (N): C 174.165 174.165 174.568 -0.403 RESID 60 (N): CA 53.583 53.583 54.048 -0.465 RESID 60 (N): CB 36.726 36.726 37.325 -0.599 RESID 60 (N): H 8.161 8.161 7.687 0.474 RESID 61 (I): N 118.960 118.960 120.498 -1.538 RESID 61 (I): HA 3.403 3.403 3.497 -0.094 RESID 61 (I): C 174.378 174.378 175.463 -1.085 RESID 61 (I): CA 61.926 61.926 62.707 -0.781 RESID 61 (I): CB 36.259 36.259 37.123 -0.864 RESID 61 (I): H 7.211 7.211 7.899 -0.688 RESID 62 (Q): N 124.901 124.901 126.223 -1.322 RESID 62 (Q): HA 4.588 4.588 4.477 0.111 RESID 62 (Q): C 175.611 175.611 175.956 -0.345 RESID 62 (Q): CA 53.110 53.110 54.318 -1.208 RESID 62 (Q): CB 31.093 31.093 30.429 0.664 RESID 62 (Q): H 7.665 7.665 7.904 -0.239 RESID 63 (K): N 120.318 120.318 120.195 0.123 RESID 63 (K): HA 4.034 4.034 4.118 -0.084 RESID 63 (K): C 175.880 175.880 176.971 -1.091 RESID 63 (K): CA 57.460 57.460 57.049 0.411 RESID 63 (K): CB 31.860 31.860 32.933 -1.073 RESID 63 (K): H 8.473 8.473 8.251 0.222 RESID 64 (E): N 114.842 114.842 118.839 -3.997 RESID 64 (E): HA 3.426 3.426 2.618 0.808 RESID 64 (E): C 175.202 175.202 175.377 -0.175 RESID 64 (E): CA 57.814 57.814 56.712 1.101 RESID 64 (E): CB 25.451 25.451 27.646 -2.195 RESID 64 (E): H 9.299 9.299 7.981 1.318 RESID 65 (S): N 115.119 115.119 114.584 0.535 RESID 65 (S): HA 4.712 4.712 4.488 0.224 RESID 65 (S): C 171.974 171.974 174.336 -2.362 RESID 65 (S): CA 60.390 60.390 60.014 0.376 RESID 65 (S): CB 64.259 64.259 63.696 0.563 RESID 65 (S): H 7.778 7.778 7.276 0.502 RESID 66 (T): N 117.698 117.698 123.176 -5.478 RESID 66 (T): HA 5.342 5.342 4.791 0.551 RESID 66 (T): C 173.567 173.567 174.677 -1.110 RESID 66 (T): CA 61.850 61.850 62.719 -0.869 RESID 66 (T): CB 69.772 69.772 69.151 0.621 RESID 66 (T): H 8.764 8.764 8.582 0.182 RESID 67 (L): N 127.655 127.655 126.240 1.415 RESID 67 (L): HA 5.142 5.142 4.671 0.471 RESID 67 (L): C 175.119 175.119 176.149 -1.030 RESID 67 (L): CA 53.220 53.220 53.496 -0.276 RESID 67 (L): CB 43.799 43.799 43.340 0.459 RESID 67 (L): H 9.400 9.400 7.597 1.803 RESID 68 (H): N 120.510 120.510 116.243 4.267 RESID 68 (H): HA 5.423 5.423 4.866 0.557 RESID 68 (H): C 174.246 174.246 174.295 -0.049 RESID 68 (H): CA 55.082 55.082 55.620 -0.538 RESID 68 (H): CB 32.310 32.310 31.725 0.585 RESID 68 (H): H 9.128 9.128 8.381 0.747 RESID 69 (I): N 120.349 120.349 126.149 -5.800 RESID 69 (I): HA 5.173 5.173 4.345 0.828 RESID 69 (I): C 174.800 174.800 175.637 -0.837 RESID 69 (I): CA 58.474 58.474 61.320 -2.846 RESID 69 (I): CB 40.092 40.092 38.295 1.797 RESID 69 (I): H 8.369 8.369 8.103 0.266 RESID 70 (V): N 126.551 126.551 128.506 -1.955 RESID 70 (V): HA 4.367 4.367 4.265 0.102 RESID 70 (V): C 174.467 174.467 174.698 -0.231 RESID 70 (V): CA 60.299 60.299 61.405 -1.106 RESID 70 (V): CB 33.550 33.550 32.388 1.162 RESID 70 (V): H 8.944 8.944 8.171 0.773 RESID 71 (W): N 125.438 125.438 131.689 -6.251 RESID 71 (W): HA 5.108 5.108 4.882 0.226 RESID 71 (W): C 175.797 175.797 175.119 0.678 RESID 71 (W): CA 55.745 55.745 56.089 -0.344 RESID 71 (W): CB 30.099 30.099 29.835 0.264 RESID 71 (W): H 8.425 8.425 8.576 -0.151 RESID 72 (R): N 125.700 125.700 128.614 -2.914 RESID 72 (R): HA 4.283 4.283 4.126 0.157 RESID 72 (R): C 174.661 174.661 173.889 0.772 RESID 72 (R): CA 55.057 55.057 55.188 -0.131 RESID 72 (R): CB 30.560 30.560 32.796 -2.236 RESID 72 (R): H 8.261 8.261 8.534 -0.273 RESID 73 (L): N 123.370 123.370 125.874 -2.504 RESID 73 (L): HA 4.220 4.220 4.638 -0.418 RESID 73 (L): C 177.072 177.072 177.477 -0.405 RESID 73 (L): CA 54.630 54.630 55.023 -0.393 RESID 73 (L): CB 41.642 41.642 42.589 -0.947 RESID 73 (L): H 7.901 7.901 8.353 -0.452 RESID 74 (R): N 121.200 121.200 123.810 -2.610 RESID 74 (R): HA 4.287 4.287 4.266 0.021 RESID 74 (R): C 176.609 176.609 176.633 -0.024 RESID 74 (R): CA 55.770 55.770 55.888 -0.118 RESID 74 (R): CB 29.900 29.900 30.153 -0.253 RESID 74 (R): H 8.211 8.211 9.025 -0.814 RESID 75 (G): N 110.833 110.833 107.376 3.457 RESID 75 (G): C 173.520 173.520 174.226 -0.706 RESID 75 (G): CA 44.581 44.581 44.805 -0.224 RESID 75 (G): H 8.434 8.434 8.185 0.249 N HA C CA CB H RESID 3 (I): 2.154 0.024 -1.346 -0.922 -0.236 0.366 RESID 4 (F): -1.860 0.681 -0.294 0.415 0.711 0.861 RESID 5 (V): 3.306 0.455 0.145 -0.230 -0.230 1.064 RESID 6 (K): 1.193 0.669 -0.334 -1.605 1.564 0.584 RESID 7 (G): -1.524 ----- 0.770 0.277 ----- 0.721 RESID 8 (L): 1.253 0.110 ----- -0.507 -0.337 0.091 RESID 9 (T): ----- 0.336 -0.619 -2.041 0.072 ----- RESID 10 (G): -1.963 ----- 0.043 -0.022 ----- 0.443 RESID 11 (K): -2.119 0.422 ----- -0.519 -0.541 0.356 RESID 12 (T): ----- 0.008 -0.816 0.758 -8.164 ----- RESID 13 (T): 3.561 0.086 -1.273 0.033 -0.478 0.844 RESID 14 (T): 2.704 0.113 -0.452 -0.949 -0.166 0.076 RESID 15 (L): 1.070 0.044 -0.637 -1.320 0.139 0.487 RESID 16 (E): -1.452 0.352 0.843 -1.087 -1.583 -0.364 RESID 17 (V): -2.632 0.223 -0.288 -1.469 1.018 1.178 RESID 18 (E): -2.304 0.335 ----- -0.226 -1.606 0.106 RESID 19 (P): ----- 0.131 -2.802 -1.109 -0.768 ----- RESID 20 (S): -6.228 0.242 -0.311 -2.790 0.069 -1.278 RESID 21 (D): -0.558 0.164 0.417 0.477 -1.504 0.062 RESID 22 (T): -6.227 0.419 0.414 -2.318 -0.491 0.010 RESID 23 (I): -0.062 -0.103 ----- -0.843 -2.298 0.519 RESID 24 (E): ----- 0.112 0.162 0.358 -1.288 ----- RESID 25 (N): 3.676 0.081 0.496 -0.540 -0.428 0.478 RESID 26 (V): 1.758 -0.050 -0.266 0.071 -0.932 0.602 RESID 27 (K): 0.292 0.641 1.209 -1.067 1.115 0.171 RESID 28 (A): 1.065 0.110 1.019 0.045 -1.335 0.378 RESID 29 (K): 1.930 0.101 0.932 -0.170 0.059 0.141 RESID 30 (I): 0.782 -0.061 2.919 0.092 -1.475 0.413 RESID 31 (Q): 7.969 -0.075 1.660 0.556 -1.185 0.491 RESID 32 (D): 1.812 -0.199 0.124 0.715 -0.502 0.278 RESID 33 (K): -4.993 0.130 0.037 -1.376 0.406 -0.123 RESID 34 (T): -3.210 0.248 -0.450 -0.068 2.749 -0.029 RESID 35 (G): 2.660 ----- -0.224 -1.060 ----- 0.889 RESID 36 (L): 2.632 -0.052 ----- 0.151 0.478 0.362 RESID 37 (P): ----- 0.031 ----- -0.443 0.027 ----- RESID 38 (P): ----- -0.155 0.218 0.096 0.959 ----- RESID 39 (D): -1.981 -0.014 0.222 -0.082 0.051 -0.096 RESID 40 (Q): -0.996 -0.099 0.239 -0.313 -0.898 0.269 RESID 41 (Q): -0.240 -0.249 1.116 0.122 -0.671 0.106 RESID 42 (R): 0.717 0.006 -0.240 -0.885 -1.881 -0.220 RESID 43 (L): -2.060 0.616 -0.149 -1.237 0.936 0.184 RESID 44 (I): 0.291 0.061 1.140 -2.028 -1.290 0.916 RESID 45 (F): -2.669 0.230 -0.773 0.271 0.048 -0.183 RESID 46 (A): 3.084 0.160 0.113 -1.096 -0.809 0.093 RESID 47 (G): 0.064 ----- -0.765 -0.376 ----- -0.620 RESID 48 (K): 0.252 0.181 -0.793 -1.240 -0.128 -0.107 RESID 49 (Q): -1.963 0.106 0.111 -0.275 -1.195 -0.019 RESID 50 (L): -1.967 0.200 0.313 -1.007 -1.672 0.654 RESID 51 (E): 4.195 0.062 0.512 0.423 -2.559 -0.568 RESID 52 (D): -0.368 -0.094 ----- 0.337 -1.108 -0.399 RESID 53 (G): ----- ----- 0.085 -0.631 ----- ----- RESID 54 (R): -2.148 -0.111 -0.643 -0.566 -0.413 -0.065 RESID 55 (T): -0.870 0.499 1.202 -0.409 -0.364 0.866 RESID 56 (L): -3.096 -0.063 1.906 -0.339 -1.850 -0.801 RESID 57 (S): 0.797 0.173 2.662 -0.384 -0.798 0.227 RESID 58 (D): 2.181 -0.133 0.102 0.717 -0.913 0.392 RESID 59 (Y): -0.928 0.170 -0.892 -0.534 1.190 -0.131 RESID 60 (N): -0.084 0.081 -0.403 -0.465 -0.599 0.474 RESID 61 (I): -1.538 -0.094 -1.085 -0.781 -0.864 -0.688 RESID 62 (Q): -1.322 0.111 -0.345 -1.208 0.664 -0.239 RESID 63 (K): 0.123 -0.084 -1.091 0.411 -1.073 0.222 RESID 64 (E): -3.997 0.808 -0.175 1.101 -2.195 1.318 RESID 65 (S): 0.535 0.224 -2.362 0.376 0.563 0.502 RESID 66 (T): -5.478 0.551 -1.110 -0.869 0.621 0.182 RESID 67 (L): 1.415 0.471 -1.030 -0.276 0.459 1.803 RESID 68 (H): 4.267 0.557 -0.049 -0.538 0.585 0.747 RESID 69 (I): -5.800 0.828 -0.837 -2.846 1.797 0.266 RESID 70 (V): -1.955 0.102 -0.231 -1.106 1.162 0.773 RESID 71 (W): -6.251 0.226 0.678 -0.344 0.264 -0.151 RESID 72 (R): -2.914 0.157 0.772 -0.131 -2.236 -0.273 RESID 73 (L): -2.504 -0.418 -0.405 -0.393 -0.947 -0.452 RESID 74 (R): -2.610 0.021 -0.024 -0.118 -0.253 -0.814 RESID 75 (G): 3.457 ----- -0.706 -0.224 ----- 0.249 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 67 Average Difference: 0.441 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 80 Average Difference: -0.197 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 67 Average Difference: 0.022 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 74 Average Difference: 0.491 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 68 Average Difference: 0.497 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 67 Average Difference: -0.220 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 120.723 0.391 RESID 2 (Q): HA 5.364 5.364 5.299 0.065 RESID 2 (Q): C 175.892 175.892 175.864 0.028 RESID 2 (Q): CA 53.828 53.828 54.580 -0.752 RESID 2 (Q): CB 29.948 29.948 31.305 -1.357 RESID 2 (Q): H 8.384 8.384 8.385 -0.001 RESID 3 (I): N 114.990 114.990 113.143 1.847 RESID 3 (I): HA 4.310 4.310 4.267 0.043 RESID 3 (I): C 172.645 172.645 173.966 -1.321 RESID 3 (I): CA 58.775 58.775 59.493 -0.718 RESID 3 (I): CB 41.364 41.364 41.523 -0.159 RESID 3 (I): H 8.392 8.392 8.416 -0.024 RESID 4 (F): N 118.863 118.863 120.973 -2.110 RESID 4 (F): HA 5.548 5.548 4.994 0.554 RESID 4 (F): C 175.076 175.076 175.652 -0.576 RESID 4 (F): CA 55.060 55.060 54.564 0.496 RESID 4 (F): CB 40.410 40.410 39.312 1.098 RESID 4 (F): H 8.731 8.731 8.004 0.727 RESID 5 (V): N 119.550 119.550 116.119 3.431 RESID 5 (V): HA 5.055 5.055 4.614 0.441 RESID 5 (V): C 174.974 174.974 174.936 0.038 RESID 5 (V): CA 59.904 59.904 60.334 -0.430 RESID 5 (V): CB 33.375 33.375 33.393 -0.018 RESID 5 (V): H 9.155 9.155 8.134 1.021 RESID 6 (K): N 129.015 129.015 127.849 1.166 RESID 6 (K): HA 4.977 4.977 4.448 0.529 RESID 6 (K): C 176.045 176.045 176.143 -0.098 RESID 6 (K): CA 54.697 54.697 56.313 -1.616 RESID 6 (K): CB 34.391 34.391 33.928 0.463 RESID 6 (K): H 9.078 9.078 8.133 0.945 RESID 7 (G): N 111.500 111.500 111.564 -0.064 RESID 7 (G): C 175.552 175.552 176.208 -0.656 RESID 7 (G): CA 43.924 43.924 43.808 0.116 RESID 7 (G): H 8.649 8.649 7.812 0.837 RESID 8 (L): N 120.313 120.313 119.675 0.638 RESID 8 (L): HA 4.303 4.303 4.154 0.149 RESID 8 (L): CA 56.498 56.498 57.104 -0.606 RESID 8 (L): CB 41.779 41.779 41.894 -0.115 RESID 8 (L): H 8.562 8.562 8.740 -0.178 RESID 9 (T): HA 4.564 4.564 4.387 0.177 RESID 9 (T): C 175.093 175.093 175.704 -0.611 RESID 9 (T): CA 60.451 60.451 61.712 -1.261 RESID 9 (T): CB 69.020 69.020 69.030 -0.010 RESID 10 (G): N 109.154 109.154 110.833 -1.679 RESID 10 (G): C 174.039 174.039 173.948 0.091 RESID 10 (G): CA 44.836 44.836 45.418 -0.582 RESID 10 (G): H 8.123 8.123 7.760 0.363 RESID 11 (K): N 120.968 120.968 121.626 -0.658 RESID 11 (K): HA 4.800 4.800 4.381 0.419 RESID 11 (K): CA 55.640 55.640 55.472 0.168 RESID 11 (K): CB 32.390 32.390 32.918 -0.528 RESID 11 (K): H 8.021 8.021 7.947 0.074 RESID 12 (T): HA 5.006 5.006 4.923 0.083 RESID 12 (T): C 174.362 174.362 174.770 -0.408 RESID 12 (T): CA 61.969 61.969 61.153 0.816 RESID 12 (T): CB 61.769 61.769 69.697 -7.928 RESID 13 (T): N 124.317 124.317 121.923 2.394 RESID 13 (T): HA 4.721 4.721 4.570 0.151 RESID 13 (T): C 173.104 173.104 174.439 -1.335 RESID 13 (T): CA 61.786 61.786 61.672 0.114 RESID 13 (T): CB 70.179 70.179 70.713 -0.534 RESID 13 (T): H 9.028 9.028 8.164 0.864 RESID 14 (T): N 122.168 122.168 120.296 1.872 RESID 14 (T): HA 5.055 5.055 4.829 0.226 RESID 14 (T): C 173.274 173.274 173.376 -0.102 RESID 14 (T): CA 61.284 61.284 62.612 -1.328 RESID 14 (T): CB 69.510 69.510 69.103 0.407 RESID 14 (T): H 8.731 8.731 8.667 0.064 RESID 15 (L): N 125.117 125.117 125.561 -0.444 RESID 15 (L): HA 4.772 4.772 4.739 0.033 RESID 15 (L): C 174.702 174.702 175.337 -0.635 RESID 15 (L): CA 52.451 52.451 53.695 -1.244 RESID 15 (L): CB 46.271 46.271 45.734 0.537 RESID 15 (L): H 8.912 8.912 8.872 0.040 RESID 16 (E): N 122.278 122.278 124.075 -1.797 RESID 16 (E): HA 4.994 4.994 4.407 0.587 RESID 16 (E): C 175.926 175.926 175.331 0.595 RESID 16 (E): CA 55.060 55.060 56.196 -1.136 RESID 16 (E): CB 28.484 28.484 30.200 -1.716 RESID 16 (E): H 8.224 8.224 8.726 -0.502 RESID 17 (V): N 116.959 116.959 119.699 -2.740 RESID 17 (V): HA 4.776 4.776 4.533 0.243 RESID 17 (V): C 173.767 173.767 174.239 -0.472 RESID 17 (V): CA 58.205 58.205 59.667 -1.462 RESID 17 (V): CB 35.869 35.869 34.939 0.930 RESID 17 (V): H 8.881 8.881 8.010 0.871 RESID 18 (E): N 118.016 118.016 120.317 -2.301 RESID 18 (E): HA 5.062 5.062 4.732 0.330 RESID 18 (E): CA 52.483 52.483 52.745 -0.262 RESID 18 (E): CB 30.593 30.593 32.520 -1.927 RESID 18 (E): H 8.492 8.492 8.373 0.119 RESID 19 (P): HA 4.182 4.182 4.097 0.085 RESID 19 (P): C 175.297 175.297 178.104 -2.807 RESID 19 (P): CA 64.890 64.890 65.928 -1.038 RESID 19 (P): CB 31.116 31.116 32.043 -0.927 RESID 20 (S): N 103.828 103.828 111.760 -7.932 RESID 20 (S): HA 4.437 4.437 4.231 0.206 RESID 20 (S): C 174.447 174.447 174.911 -0.464 RESID 20 (S): CA 56.743 56.743 60.148 -3.405 RESID 20 (S): CB 62.880 62.880 63.070 -0.190 RESID 20 (S): H 7.103 7.103 8.395 -1.292 RESID 21 (D): N 123.913 123.913 122.378 1.535 RESID 21 (D): HA 4.738 4.738 4.513 0.225 RESID 21 (D): C 176.402 176.402 176.279 0.123 RESID 21 (D): CA 55.390 55.390 54.840 0.550 RESID 21 (D): CB 40.370 40.370 41.651 -1.281 RESID 21 (D): H 8.045 8.045 7.802 0.243 RESID 22 (T): N 109.500 109.500 114.220 -4.720 RESID 22 (T): HA 4.938 4.938 4.415 0.523 RESID 22 (T): C 176.555 176.555 175.954 0.601 RESID 22 (T): CA 59.079 59.079 60.975 -1.896 RESID 22 (T): CB 70.433 70.433 71.093 -0.659 RESID 22 (T): H 7.967 7.967 7.752 0.215 RESID 23 (I): N 121.579 121.579 122.029 -0.450 RESID 23 (I): HA 3.692 3.692 3.706 -0.014 RESID 23 (I): CA 61.819 61.819 62.872 -1.053 RESID 23 (I): CB 33.920 33.920 36.479 -2.559 RESID 23 (I): H 8.628 8.628 8.324 0.304 RESID 24 (E): HA 3.954 3.954 3.902 0.052 RESID 24 (E): C 179.002 179.002 178.611 0.391 RESID 24 (E): CA 60.330 60.330 59.931 0.399 RESID 24 (E): CB 27.940 27.940 29.243 -1.303 RESID 25 (N): N 121.468 121.468 117.641 3.827 RESID 25 (N): HA 4.620 4.620 4.468 0.152 RESID 25 (N): C 178.322 178.322 177.745 0.577 RESID 25 (N): CA 55.244 55.244 55.852 -0.608 RESID 25 (N): CB 37.760 37.760 38.745 -0.985 RESID 25 (N): H 7.953 7.953 7.531 0.422 RESID 26 (V): N 122.536 122.536 120.843 1.693 RESID 26 (V): HA 3.484 3.484 3.447 0.037 RESID 26 (V): C 177.812 177.812 178.014 -0.202 RESID 26 (V): CA 67.046 67.046 66.821 0.225 RESID 26 (V): CB 30.300 30.300 31.597 -1.297 RESID 26 (V): H 8.312 8.312 7.572 0.740 RESID 27 (K): N 119.303 119.303 119.030 0.273 RESID 27 (K): HA 4.587 4.587 3.960 0.627 RESID 27 (K): C 180.277 180.277 178.739 1.538 RESID 27 (K): CA 58.883 58.883 59.768 -0.885 RESID 27 (K): CB 33.103 33.103 32.040 1.063 RESID 27 (K): H 8.742 8.742 8.483 0.259 RESID 28 (A): N 123.505 123.505 121.442 2.063 RESID 28 (A): HA 4.230 4.230 4.154 0.076 RESID 28 (A): C 180.215 180.215 178.882 1.333 RESID 28 (A): CA 54.840 54.840 54.570 0.270 RESID 28 (A): CB 17.096 17.096 18.377 -1.280 RESID 28 (A): H 7.877 7.877 7.249 0.628 RESID 29 (K): N 120.598 120.598 117.983 2.615 RESID 29 (K): HA 4.250 4.250 4.166 0.084 RESID 29 (K): C 180.229 180.229 179.582 0.647 RESID 29 (K): CA 59.142 59.142 58.985 0.157 RESID 29 (K): CB 32.520 32.520 32.561 -0.041 RESID 29 (K): H 7.927 7.927 7.713 0.214 RESID 30 (I): N 121.068 121.068 121.232 -0.164 RESID 30 (I): HA 3.580 3.580 3.647 -0.067 RESID 30 (I): C 180.286 180.286 177.085 3.201 RESID 30 (I): CA 65.377 65.377 65.087 0.290 RESID 30 (I): CB 36.440 36.440 37.814 -1.374 RESID 30 (I): H 8.614 8.614 8.321 0.293 RESID 31 (Q): N 126.930 126.930 118.942 7.988 RESID 31 (Q): HA 3.997 3.997 4.046 -0.049 RESID 31 (Q): C 178.844 178.844 177.107 1.737 RESID 31 (Q): CA 59.186 59.186 58.491 0.695 RESID 31 (Q): CB 27.100 27.100 28.224 -1.124 RESID 31 (Q): H 8.756 8.756 8.241 0.515 RESID 32 (D): N 120.549 120.549 118.439 2.110 RESID 32 (D): HA 4.414 4.414 4.644 -0.230 RESID 32 (D): C 177.501 177.501 177.490 0.011 RESID 32 (D): CA 57.031 57.031 55.915 1.116 RESID 32 (D): CB 40.370 40.370 41.043 -0.673 RESID 32 (D): H 8.033 8.033 7.702 0.331 RESID 33 (K): N 113.834 113.834 119.282 -5.448 RESID 33 (K): HA 4.333 4.333 4.260 0.073 RESID 33 (K): C 178.038 178.038 178.326 -0.288 RESID 33 (K): CA 56.860 56.860 58.427 -1.567 RESID 33 (K): CB 33.360 33.360 33.294 0.066 RESID 33 (K): H 7.386 7.386 7.825 -0.439 RESID 34 (T): N 106.465 106.465 108.598 -2.133 RESID 34 (T): HA 4.718 4.718 4.281 0.437 RESID 34 (T): C 175.819 175.819 176.269 -0.450 RESID 34 (T): CA 62.179 62.179 62.669 -0.490 RESID 34 (T): CB 72.477 72.477 70.488 1.989 RESID 34 (T): H 8.263 8.263 8.216 0.047 RESID 35 (G): N 112.744 112.744 111.048 1.696 RESID 35 (G): C 174.166 174.166 174.195 -0.029 RESID 35 (G): CA 44.606 44.606 45.666 -1.060 RESID 35 (G): H 8.810 8.810 7.709 1.101 RESID 36 (L): N 125.200 125.200 122.489 2.711 RESID 36 (L): HA 4.535 4.535 4.437 0.098 RESID 36 (L): CA 52.084 52.084 52.055 0.029 RESID 36 (L): CB 42.445 42.445 41.557 0.888 RESID 36 (L): H 7.614 7.614 7.742 -0.128 RESID 37 (P): HA 4.664 4.664 4.744 -0.080 RESID 37 (P): CA 60.900 60.900 60.839 0.061 RESID 37 (P): CB 30.870 30.870 30.955 -0.085 RESID 38 (P): HA 4.150 4.150 4.137 0.013 RESID 38 (P): C 178.123 178.123 177.505 0.618 RESID 38 (P): CA 65.601 65.601 65.480 0.121 RESID 38 (P): CB 32.400 32.400 31.747 0.654 RESID 39 (D): N 113.380 113.380 113.652 -0.272 RESID 39 (D): HA 4.477 4.477 4.443 0.034 RESID 39 (D): C 176.823 176.823 177.310 -0.487 RESID 39 (D): CA 55.050 55.050 55.832 -0.782 RESID 39 (D): CB 39.150 39.150 39.924 -0.774 RESID 39 (D): H 8.518 8.518 8.712 -0.194 RESID 40 (Q): N 116.933 116.933 118.852 -1.919 RESID 40 (Q): HA 4.545 4.545 4.398 0.147 RESID 40 (Q): C 174.900 174.900 177.094 -2.194 RESID 40 (Q): CA 54.940 54.940 56.814 -1.874 RESID 40 (Q): CB 29.160 29.160 29.919 -0.760 RESID 40 (Q): H 7.864 7.864 7.704 0.160 RESID 41 (Q): N 118.389 118.389 119.145 -0.756 RESID 41 (Q): HA 4.381 4.381 4.105 0.276 RESID 41 (Q): C 175.848 175.848 175.874 -0.026 RESID 41 (Q): CA 55.276 55.276 57.260 -1.984 RESID 41 (Q): CB 30.840 30.840 29.113 1.727 RESID 41 (Q): H 7.446 7.446 7.605 -0.159 RESID 42 (R): N 123.499 123.499 121.071 2.428 RESID 42 (R): HA 4.561 4.561 4.566 -0.005 RESID 42 (R): C 173.812 173.812 173.810 0.002 RESID 42 (R): CA 54.933 54.933 55.746 -0.813 RESID 42 (R): CB 30.807 30.807 33.053 -2.246 RESID 42 (R): H 8.408 8.408 8.565 -0.157 RESID 43 (L): N 124.567 124.567 125.537 -0.970 RESID 43 (L): HA 5.361 5.361 5.010 0.351 RESID 43 (L): C 175.353 175.353 175.471 -0.118 RESID 43 (L): CA 52.573 52.573 53.532 -0.959 RESID 43 (L): CB 44.714 44.714 44.948 -0.234 RESID 43 (L): H 8.859 8.859 8.755 0.104 RESID 44 (I): N 122.662 122.662 121.701 0.961 RESID 44 (I): HA 5.000 5.000 4.829 0.171 RESID 44 (I): C 175.579 175.579 174.584 0.995 RESID 44 (I): CA 58.310 58.310 60.570 -2.260 RESID 44 (I): CB 40.528 40.528 41.708 -1.179 RESID 44 (I): H 9.206 9.206 8.238 0.968 RESID 45 (F): N 124.709 124.709 128.058 -3.349 RESID 45 (F): HA 5.238 5.238 4.866 0.372 RESID 45 (F): C 174.561 174.561 175.075 -0.514 RESID 45 (F): CA 55.849 55.849 55.505 0.344 RESID 45 (F): CB 42.890 42.890 42.948 -0.058 RESID 45 (F): H 8.828 8.828 8.792 0.036 RESID 46 (A): N 132.860 132.860 128.176 4.684 RESID 46 (A): HA 3.751 3.751 3.528 0.223 RESID 46 (A): C 177.247 177.247 177.009 0.238 RESID 46 (A): CA 51.858 51.858 52.949 -1.091 RESID 46 (A): CB 15.885 15.885 16.563 -0.678 RESID 46 (A): H 9.010 9.010 8.742 0.268 RESID 47 (G): N 102.630 102.630 103.166 -0.536 RESID 47 (G): C 173.643 173.643 175.063 -1.420 RESID 47 (G): CA 44.703 44.703 45.146 -0.443 RESID 47 (G): H 8.089 8.089 8.422 -0.333 RESID 48 (K): N 122.237 122.237 122.603 -0.366 RESID 48 (K): HA 4.667 4.667 4.279 0.388 RESID 48 (K): C 174.519 174.519 175.725 -1.206 RESID 48 (K): CA 54.001 54.001 56.402 -2.401 RESID 48 (K): CB 33.550 33.550 33.084 0.466 RESID 48 (K): H 8.028 8.028 8.123 -0.095 RESID 49 (Q): N 123.092 123.092 124.315 -1.223 RESID 49 (Q): HA 4.497 4.497 4.363 0.134 RESID 49 (Q): C 175.635 175.635 175.705 -0.070 RESID 49 (Q): CA 55.390 55.390 55.833 -0.443 RESID 49 (Q): CB 28.407 28.407 29.710 -1.303 RESID 49 (Q): H 8.643 8.643 8.604 0.039 RESID 50 (L): N 125.507 125.507 127.922 -2.415 RESID 50 (L): HA 4.153 4.153 4.005 0.148 RESID 50 (L): C 176.611 176.611 176.480 0.131 RESID 50 (L): CA 53.571 53.571 54.822 -1.251 RESID 50 (L): CB 40.803 40.803 42.052 -1.249 RESID 50 (L): H 8.544 8.544 7.889 0.655 RESID 51 (E): N 123.223 123.223 122.616 0.607 RESID 51 (E): HA 4.609 4.609 4.588 0.021 RESID 51 (E): C 175.226 175.226 175.116 0.110 RESID 51 (E): CA 55.480 55.480 55.030 0.450 RESID 51 (E): CB 31.300 31.300 33.579 -2.279 RESID 51 (E): H 8.410 8.410 9.173 -0.763 RESID 52 (D): N 120.438 120.438 123.169 -2.731 RESID 52 (D): HA 4.433 4.433 4.468 -0.035 RESID 52 (D): CA 55.992 55.992 55.709 0.283 RESID 52 (D): CB 40.080 40.080 40.100 -0.020 RESID 52 (D): H 8.202 8.202 8.655 -0.453 RESID 53 (G): C 174.703 174.703 173.729 0.974 RESID 53 (G): CA 44.809 44.809 45.067 -0.258 RESID 54 (R): N 119.424 119.424 121.589 -2.165 RESID 54 (R): HA 4.796 4.796 4.895 -0.099 RESID 54 (R): C 175.226 175.226 175.209 0.017 RESID 54 (R): CA 53.567 53.567 54.608 -1.041 RESID 54 (R): CB 31.960 31.960 33.324 -1.364 RESID 54 (R): H 7.485 7.485 7.705 -0.220 RESID 55 (T): N 109.146 109.146 112.957 -3.811 RESID 55 (T): HA 5.330 5.330 4.573 0.757 RESID 55 (T): C 176.484 176.484 175.859 0.625 RESID 55 (T): CA 59.151 59.151 60.237 -1.086 RESID 55 (T): CB 71.868 71.868 70.198 1.670 RESID 55 (T): H 8.915 8.915 8.224 0.691 RESID 56 (L): N 117.771 117.771 119.779 -2.008 RESID 56 (L): HA 4.124 4.124 4.234 -0.110 RESID 56 (L): C 180.611 180.611 178.632 1.979 RESID 56 (L): CA 57.975 57.975 57.756 0.219 RESID 56 (L): CB 39.776 39.776 41.329 -1.553 RESID 56 (L): H 8.192 8.192 8.343 -0.151 RESID 57 (S): N 113.230 113.230 111.840 1.390 RESID 57 (S): HA 4.323 4.323 4.148 0.175 RESID 57 (S): C 178.166 178.166 175.573 2.593 RESID 57 (S): CA 60.523 60.523 60.486 0.037 RESID 57 (S): CB 61.940 61.940 62.862 -0.922 RESID 57 (S): H 8.423 8.423 8.548 -0.125 RESID 58 (D): N 124.565 124.565 121.583 2.982 RESID 58 (D): HA 4.342 4.342 4.476 -0.134 RESID 58 (D): C 177.303 177.303 177.271 0.032 RESID 58 (D): CA 56.860 56.860 55.795 1.065 RESID 58 (D): CB 39.787 39.787 40.858 -1.071 RESID 58 (D): H 7.945 7.945 7.456 0.489 RESID 59 (Y): N 115.843 115.843 116.758 -0.915 RESID 59 (Y): HA 4.696 4.696 4.414 0.282 RESID 59 (Y): C 174.590 174.590 175.805 -1.215 RESID 59 (Y): CA 57.745 57.745 58.529 -0.784 RESID 59 (Y): CB 39.430 39.430 37.923 1.507 RESID 59 (Y): H 7.311 7.311 7.319 -0.008 RESID 60 (N): N 115.827 115.827 113.622 2.205 RESID 60 (N): HA 4.407 4.407 4.328 0.079 RESID 60 (N): C 174.165 174.165 174.498 -0.333 RESID 60 (N): CA 53.583 53.583 54.546 -0.963 RESID 60 (N): CB 36.726 36.726 36.727 -0.001 RESID 60 (N): H 8.161 8.161 7.709 0.452 RESID 61 (I): N 118.960 118.960 119.856 -0.896 RESID 61 (I): HA 3.403 3.403 3.436 -0.033 RESID 61 (I): C 174.378 174.378 175.368 -0.990 RESID 61 (I): CA 61.926 61.926 62.639 -0.713 RESID 61 (I): CB 36.259 36.259 37.338 -1.079 RESID 61 (I): H 7.211 7.211 7.807 -0.596 RESID 62 (Q): N 124.901 124.901 126.094 -1.193 RESID 62 (Q): HA 4.588 4.588 4.603 -0.015 RESID 62 (Q): C 175.611 175.611 175.607 0.004 RESID 62 (Q): CA 53.110 53.110 53.995 -0.885 RESID 62 (Q): CB 31.093 31.093 30.690 0.403 RESID 62 (Q): H 7.665 7.665 7.930 -0.265 RESID 63 (K): N 120.318 120.318 119.553 0.765 RESID 63 (K): HA 4.034 4.034 4.164 -0.130 RESID 63 (K): C 175.880 175.880 176.728 -0.848 RESID 63 (K): CA 57.460 57.460 56.216 1.244 RESID 63 (K): CB 31.860 31.860 33.195 -1.335 RESID 63 (K): H 8.473 8.473 8.153 0.320 RESID 64 (E): N 114.842 114.842 118.955 -4.113 RESID 64 (E): HA 3.426 3.426 2.564 0.862 RESID 64 (E): C 175.202 175.202 175.778 -0.576 RESID 64 (E): CA 57.814 57.814 56.874 0.940 RESID 64 (E): CB 25.451 25.451 27.989 -2.538 RESID 64 (E): H 9.299 9.299 7.983 1.316 RESID 65 (S): N 115.119 115.119 114.378 0.741 RESID 65 (S): HA 4.712 4.712 4.495 0.217 RESID 65 (S): C 171.974 171.974 174.569 -2.595 RESID 65 (S): CA 60.390 60.390 59.401 0.989 RESID 65 (S): CB 64.259 64.259 63.328 0.931 RESID 65 (S): H 7.778 7.778 7.367 0.411 RESID 66 (T): N 117.698 117.698 123.154 -5.456 RESID 66 (T): HA 5.342 5.342 4.766 0.576 RESID 66 (T): C 173.567 173.567 174.777 -1.210 RESID 66 (T): CA 61.850 61.850 62.912 -1.062 RESID 66 (T): CB 69.772 69.772 69.260 0.512 RESID 66 (T): H 8.764 8.764 8.606 0.158 RESID 67 (L): N 127.655 127.655 126.951 0.704 RESID 67 (L): HA 5.142 5.142 4.585 0.557 RESID 67 (L): C 175.119 175.119 176.775 -1.656 RESID 67 (L): CA 53.220 53.220 53.490 -0.271 RESID 67 (L): CB 43.799 43.799 43.149 0.650 RESID 67 (L): H 9.400 9.400 7.812 1.588 RESID 68 (H): N 120.510 120.510 115.571 4.939 RESID 68 (H): HA 5.423 5.423 4.895 0.528 RESID 68 (H): C 174.246 174.246 174.716 -0.470 RESID 68 (H): CA 55.082 55.082 55.301 -0.219 RESID 68 (H): CB 32.310 32.310 31.581 0.729 RESID 68 (H): H 9.128 9.128 8.357 0.771 RESID 69 (I): N 120.349 120.349 127.669 -7.320 RESID 69 (I): HA 5.173 5.173 4.575 0.598 RESID 69 (I): C 174.800 174.800 175.342 -0.542 RESID 69 (I): CA 58.474 58.474 60.864 -2.390 RESID 69 (I): CB 40.092 40.092 38.229 1.863 RESID 69 (I): H 8.369 8.369 8.007 0.362 RESID 70 (V): N 126.551 126.551 128.322 -1.771 RESID 70 (V): HA 4.367 4.367 4.250 0.117 RESID 70 (V): C 174.467 174.467 174.755 -0.288 RESID 70 (V): CA 60.299 60.299 61.807 -1.508 RESID 70 (V): CB 33.550 33.550 32.417 1.133 RESID 70 (V): H 8.944 8.944 8.278 0.666 RESID 71 (W): N 125.438 125.438 130.968 -5.530 RESID 71 (W): HA 5.108 5.108 4.906 0.202 RESID 71 (W): C 175.797 175.797 174.596 1.201 RESID 71 (W): CA 55.745 55.745 57.030 -1.285 RESID 71 (W): CB 30.099 30.099 31.498 -1.399 RESID 71 (W): H 8.425 8.425 8.496 -0.071 RESID 72 (R): N 125.700 125.700 128.480 -2.780 RESID 72 (R): HA 4.283 4.283 4.049 0.234 RESID 72 (R): C 174.661 174.661 174.416 0.245 RESID 72 (R): CA 55.057 55.057 55.390 -0.333 RESID 72 (R): CB 30.560 30.560 31.739 -1.179 RESID 72 (R): H 8.261 8.261 8.330 -0.069 RESID 73 (L): N 123.370 123.370 125.747 -2.377 RESID 73 (L): HA 4.220 4.220 4.486 -0.266 RESID 73 (L): C 177.072 177.072 177.787 -0.715 RESID 73 (L): CA 54.630 54.630 54.416 0.214 RESID 73 (L): CB 41.642 41.642 42.508 -0.866 RESID 73 (L): H 7.901 7.901 8.141 -0.240 RESID 74 (R): N 121.200 121.200 120.877 0.323 RESID 74 (R): HA 4.287 4.287 4.201 0.086 RESID 74 (R): C 176.609 176.609 176.481 0.128 RESID 74 (R): CA 55.770 55.770 56.778 -1.008 RESID 74 (R): CB 29.900 29.900 30.679 -0.779 RESID 74 (R): H 8.211 8.211 8.729 -0.518 RESID 75 (G): N 110.833 110.833 105.932 4.901 RESID 75 (G): C 173.520 173.520 172.962 0.558 RESID 75 (G): CA 44.581 44.581 44.444 0.137 RESID 75 (G): H 8.434 8.434 7.752 0.682 N HA C CA CB H RESID 3 (I): 1.847 0.043 -1.321 -0.718 -0.159 -0.024 RESID 4 (F): -2.110 0.554 -0.576 0.496 1.098 0.727 RESID 5 (V): 3.431 0.441 0.038 -0.430 -0.018 1.021 RESID 6 (K): 1.166 0.529 -0.098 -1.616 0.463 0.945 RESID 7 (G): -0.064 ----- -0.656 0.116 ----- 0.837 RESID 8 (L): 0.638 0.149 ----- -0.606 -0.115 -0.178 RESID 9 (T): ----- 0.177 -0.611 -1.261 -0.010 ----- RESID 10 (G): -1.679 ----- 0.091 -0.582 ----- 0.363 RESID 11 (K): -0.658 0.419 ----- 0.168 -0.528 0.074 RESID 12 (T): ----- 0.083 -0.408 0.816 -7.928 ----- RESID 13 (T): 2.394 0.151 -1.335 0.114 -0.534 0.864 RESID 14 (T): 1.872 0.226 -0.102 -1.328 0.407 0.064 RESID 15 (L): -0.444 0.033 -0.635 -1.244 0.537 0.040 RESID 16 (E): -1.797 0.587 0.595 -1.136 -1.716 -0.502 RESID 17 (V): -2.740 0.243 -0.472 -1.462 0.930 0.871 RESID 18 (E): -2.301 0.330 ----- -0.262 -1.927 0.119 RESID 19 (P): ----- 0.085 -2.807 -1.038 -0.927 ----- RESID 20 (S): -7.932 0.206 -0.464 -3.405 -0.190 -1.292 RESID 21 (D): 1.535 0.225 0.123 0.550 -1.281 0.243 RESID 22 (T): -4.720 0.523 0.601 -1.896 -0.659 0.215 RESID 23 (I): -0.450 -0.014 ----- -1.053 -2.559 0.304 RESID 24 (E): ----- 0.052 0.391 0.399 -1.303 ----- RESID 25 (N): 3.827 0.152 0.577 -0.608 -0.985 0.422 RESID 26 (V): 1.693 0.037 -0.202 0.225 -1.297 0.740 RESID 27 (K): 0.273 0.627 1.538 -0.885 1.063 0.259 RESID 28 (A): 2.063 0.076 1.333 0.270 -1.280 0.628 RESID 29 (K): 2.615 0.084 0.647 0.157 -0.041 0.214 RESID 30 (I): -0.164 -0.067 3.201 0.290 -1.374 0.293 RESID 31 (Q): 7.988 -0.049 1.737 0.695 -1.124 0.515 RESID 32 (D): 2.110 -0.230 0.011 1.116 -0.673 0.331 RESID 33 (K): -5.448 0.073 -0.288 -1.567 0.066 -0.439 RESID 34 (T): -2.133 0.437 -0.450 -0.490 1.989 0.047 RESID 35 (G): 1.696 ----- -0.029 -1.060 ----- 1.101 RESID 36 (L): 2.711 0.098 ----- 0.029 0.888 -0.128 RESID 37 (P): ----- -0.080 ----- 0.061 -0.085 ----- RESID 38 (P): ----- 0.013 0.618 0.121 0.654 ----- RESID 39 (D): -0.272 0.034 -0.487 -0.782 -0.774 -0.194 RESID 40 (Q): -1.919 0.147 -2.194 -1.874 -0.760 0.160 RESID 41 (Q): -0.756 0.276 -0.026 -1.984 1.727 -0.159 RESID 42 (R): 2.428 -0.005 0.002 -0.813 -2.246 -0.157 RESID 43 (L): -0.970 0.351 -0.118 -0.959 -0.234 0.104 RESID 44 (I): 0.961 0.171 0.995 -2.260 -1.179 0.968 RESID 45 (F): -3.349 0.372 -0.514 0.344 -0.058 0.036 RESID 46 (A): 4.684 0.223 0.238 -1.091 -0.678 0.268 RESID 47 (G): -0.536 ----- -1.420 -0.443 ----- -0.333 RESID 48 (K): -0.366 0.388 -1.206 -2.401 0.466 -0.095 RESID 49 (Q): -1.223 0.134 -0.070 -0.443 -1.303 0.039 RESID 50 (L): -2.415 0.148 0.131 -1.251 -1.249 0.655 RESID 51 (E): 0.607 0.021 0.110 0.450 -2.279 -0.763 RESID 52 (D): -2.731 -0.035 ----- 0.283 -0.020 -0.453 RESID 53 (G): ----- ----- 0.974 -0.258 ----- ----- RESID 54 (R): -2.165 -0.099 0.017 -1.041 -1.364 -0.220 RESID 55 (T): -3.811 0.757 0.625 -1.086 1.670 0.691 RESID 56 (L): -2.008 -0.110 1.979 0.219 -1.553 -0.151 RESID 57 (S): 1.390 0.175 2.593 0.037 -0.922 -0.125 RESID 58 (D): 2.982 -0.134 0.032 1.065 -1.071 0.489 RESID 59 (Y): -0.915 0.282 -1.215 -0.784 1.507 -0.008 RESID 60 (N): 2.205 0.079 -0.333 -0.963 -0.001 0.452 RESID 61 (I): -0.896 -0.033 -0.990 -0.713 -1.079 -0.596 RESID 62 (Q): -1.193 -0.015 0.004 -0.885 0.403 -0.265 RESID 63 (K): 0.765 -0.130 -0.848 1.244 -1.335 0.320 RESID 64 (E): -4.113 0.862 -0.576 0.940 -2.538 1.316 RESID 65 (S): 0.741 0.217 -2.595 0.989 0.931 0.411 RESID 66 (T): -5.456 0.576 -1.210 -1.062 0.512 0.158 RESID 67 (L): 0.704 0.557 -1.656 -0.271 0.650 1.588 RESID 68 (H): 4.939 0.528 -0.470 -0.219 0.729 0.771 RESID 69 (I): -7.320 0.598 -0.542 -2.390 1.863 0.362 RESID 70 (V): -1.771 0.117 -0.288 -1.508 1.133 0.666 RESID 71 (W): -5.530 0.202 1.201 -1.285 -1.399 -0.071 RESID 72 (R): -2.780 0.234 0.245 -0.333 -1.179 -0.069 RESID 73 (L): -2.377 -0.266 -0.715 0.214 -0.866 -0.240 RESID 74 (R): 0.323 0.086 0.128 -1.008 -0.779 -0.518 RESID 75 (G): 4.901 ----- 0.558 0.137 ----- 0.682 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 67 Average Difference: 0.323 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 80 Average Difference: -0.209 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 67 Average Difference: 0.098 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 74 Average Difference: 0.540 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.497 ppm Count: 68 Average Difference: 0.489 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 67 Average Difference: -0.215 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 121.663 -0.549 RESID 2 (Q): HA 5.364 5.364 5.160 0.204 RESID 2 (Q): C 175.892 175.892 175.735 0.157 RESID 2 (Q): CA 53.828 53.828 54.776 -0.948 RESID 2 (Q): CB 29.948 29.948 31.000 -1.052 RESID 2 (Q): H 8.384 8.384 8.167 0.217 RESID 3 (I): N 114.990 114.990 112.681 2.309 RESID 3 (I): HA 4.310 4.310 4.239 0.071 RESID 3 (I): C 172.645 172.645 173.951 -1.306 RESID 3 (I): CA 58.775 58.775 59.731 -0.956 RESID 3 (I): CB 41.364 41.364 41.533 -0.169 RESID 3 (I): H 8.392 8.392 8.094 0.298 RESID 4 (F): N 118.863 118.863 121.823 -2.960 RESID 4 (F): HA 5.548 5.548 5.253 0.295 RESID 4 (F): C 175.076 175.076 176.177 -1.101 RESID 4 (F): CA 55.060 55.060 54.188 0.872 RESID 4 (F): CB 40.410 40.410 38.568 1.842 RESID 4 (F): H 8.731 8.731 7.869 0.863 RESID 5 (V): N 119.550 119.550 116.732 2.818 RESID 5 (V): HA 5.055 5.055 4.517 0.538 RESID 5 (V): C 174.974 174.974 175.368 -0.394 RESID 5 (V): CA 59.904 59.904 60.384 -0.480 RESID 5 (V): CB 33.375 33.375 33.205 0.171 RESID 5 (V): H 9.155 9.155 8.624 0.531 RESID 6 (K): N 129.015 129.015 126.905 2.110 RESID 6 (K): HA 4.977 4.977 4.343 0.634 RESID 6 (K): C 176.045 176.045 176.576 -0.531 RESID 6 (K): CA 54.697 54.697 56.197 -1.500 RESID 6 (K): CB 34.391 34.391 32.412 1.979 RESID 6 (K): H 9.078 9.078 8.322 0.756 RESID 7 (G): N 111.500 111.500 113.267 -1.767 RESID 7 (G): C 175.552 175.552 174.860 0.692 RESID 7 (G): CA 43.924 43.924 43.966 -0.042 RESID 7 (G): H 8.649 8.649 8.103 0.546 RESID 8 (L): N 120.313 120.313 120.773 -0.460 RESID 8 (L): HA 4.303 4.303 4.140 0.163 RESID 8 (L): CA 56.498 56.498 57.177 -0.679 RESID 8 (L): CB 41.779 41.779 41.963 -0.184 RESID 8 (L): H 8.562 8.562 8.487 0.075 RESID 9 (T): HA 4.564 4.564 4.200 0.364 RESID 9 (T): C 175.093 175.093 175.349 -0.256 RESID 9 (T): CA 60.451 60.451 64.018 -3.567 RESID 9 (T): CB 69.020 69.020 69.202 -0.182 RESID 10 (G): N 109.154 109.154 108.126 1.028 RESID 10 (G): C 174.039 174.039 173.682 0.357 RESID 10 (G): CA 44.836 44.836 44.684 0.152 RESID 10 (G): H 8.123 8.123 7.866 0.257 RESID 11 (K): N 120.968 120.968 123.074 -2.106 RESID 11 (K): HA 4.800 4.800 4.447 0.353 RESID 11 (K): CA 55.640 55.640 55.974 -0.334 RESID 11 (K): CB 32.390 32.390 33.036 -0.646 RESID 11 (K): H 8.021 8.021 8.043 -0.022 RESID 12 (T): HA 5.006 5.006 4.867 0.139 RESID 12 (T): C 174.362 174.362 175.359 -0.997 RESID 12 (T): CA 61.969 61.969 61.894 0.075 RESID 12 (T): CB 61.769 61.769 69.858 -8.089 RESID 13 (T): N 124.317 124.317 118.259 6.058 RESID 13 (T): HA 4.721 4.721 4.672 0.049 RESID 13 (T): C 173.104 173.104 173.776 -0.672 RESID 13 (T): CA 61.786 61.786 61.493 0.293 RESID 13 (T): CB 70.179 70.179 71.930 -1.751 RESID 13 (T): H 9.028 9.028 8.292 0.736 RESID 14 (T): N 122.168 122.168 119.514 2.654 RESID 14 (T): HA 5.055 5.055 5.070 -0.015 RESID 14 (T): C 173.274 173.274 173.716 -0.442 RESID 14 (T): CA 61.284 61.284 61.891 -0.607 RESID 14 (T): CB 69.510 69.510 69.614 -0.104 RESID 14 (T): H 8.731 8.731 8.572 0.159 RESID 15 (L): N 125.117 125.117 124.675 0.442 RESID 15 (L): HA 4.772 4.772 4.740 0.032 RESID 15 (L): C 174.702 174.702 175.365 -0.663 RESID 15 (L): CA 52.451 52.451 53.738 -1.287 RESID 15 (L): CB 46.271 46.271 46.247 0.024 RESID 15 (L): H 8.912 8.912 8.492 0.420 RESID 16 (E): N 122.278 122.278 122.840 -0.562 RESID 16 (E): HA 4.994 4.994 4.637 0.357 RESID 16 (E): C 175.926 175.926 175.528 0.398 RESID 16 (E): CA 55.060 55.060 56.051 -0.991 RESID 16 (E): CB 28.484 28.484 30.191 -1.707 RESID 16 (E): H 8.224 8.224 8.613 -0.389 RESID 17 (V): N 116.959 116.959 120.582 -3.623 RESID 17 (V): HA 4.776 4.776 4.465 0.311 RESID 17 (V): C 173.767 173.767 174.138 -0.371 RESID 17 (V): CA 58.205 58.205 60.263 -2.058 RESID 17 (V): CB 35.869 35.869 35.049 0.820 RESID 17 (V): H 8.881 8.881 7.692 1.189 RESID 18 (E): N 118.016 118.016 119.994 -1.978 RESID 18 (E): HA 5.062 5.062 4.765 0.297 RESID 18 (E): CA 52.483 52.483 53.178 -0.695 RESID 18 (E): CB 30.593 30.593 31.669 -1.076 RESID 18 (E): H 8.492 8.492 8.300 0.192 RESID 19 (P): HA 4.182 4.182 4.100 0.082 RESID 19 (P): C 175.297 175.297 178.008 -2.711 RESID 19 (P): CA 64.890 64.890 65.980 -1.090 RESID 19 (P): CB 31.116 31.116 32.086 -0.970 RESID 20 (S): N 103.828 103.828 109.284 -5.456 RESID 20 (S): HA 4.437 4.437 4.206 0.231 RESID 20 (S): C 174.447 174.447 174.936 -0.489 RESID 20 (S): CA 56.743 56.743 59.917 -3.174 RESID 20 (S): CB 62.880 62.880 62.694 0.186 RESID 20 (S): H 7.103 7.103 8.011 -0.908 RESID 21 (D): N 123.913 123.913 123.738 0.175 RESID 21 (D): HA 4.738 4.738 4.571 0.167 RESID 21 (D): C 176.402 176.402 175.796 0.606 RESID 21 (D): CA 55.390 55.390 55.050 0.340 RESID 21 (D): CB 40.370 40.370 41.741 -1.371 RESID 21 (D): H 8.045 8.045 7.874 0.171 RESID 22 (T): N 109.500 109.500 113.842 -4.342 RESID 22 (T): HA 4.938 4.938 4.384 0.554 RESID 22 (T): C 176.555 176.555 175.770 0.785 RESID 22 (T): CA 59.079 59.079 61.347 -2.268 RESID 22 (T): CB 70.433 70.433 71.005 -0.572 RESID 22 (T): H 7.967 7.967 7.783 0.184 RESID 23 (I): N 121.579 121.579 122.629 -1.050 RESID 23 (I): HA 3.692 3.692 3.712 -0.020 RESID 23 (I): CA 61.819 61.819 62.971 -1.152 RESID 23 (I): CB 33.920 33.920 37.287 -3.367 RESID 23 (I): H 8.628 8.628 8.094 0.534 RESID 24 (E): HA 3.954 3.954 3.897 0.057 RESID 24 (E): C 179.002 179.002 178.742 0.260 RESID 24 (E): CA 60.330 60.330 59.809 0.521 RESID 24 (E): CB 27.940 27.940 29.137 -1.197 RESID 25 (N): N 121.468 121.468 117.977 3.491 RESID 25 (N): HA 4.620 4.620 4.525 0.095 RESID 25 (N): C 178.322 178.322 177.491 0.831 RESID 25 (N): CA 55.244 55.244 56.021 -0.777 RESID 25 (N): CB 37.760 37.760 38.431 -0.671 RESID 25 (N): H 7.953 7.953 7.479 0.474 RESID 26 (V): N 122.536 122.536 120.884 1.652 RESID 26 (V): HA 3.484 3.484 3.440 0.044 RESID 26 (V): C 177.812 177.812 178.022 -0.210 RESID 26 (V): CA 67.046 67.046 67.524 -0.478 RESID 26 (V): CB 30.300 30.300 31.552 -1.252 RESID 26 (V): H 8.312 8.312 7.752 0.560 RESID 27 (K): N 119.303 119.303 119.367 -0.064 RESID 27 (K): HA 4.587 4.587 3.887 0.700 RESID 27 (K): C 180.277 180.277 178.775 1.502 RESID 27 (K): CA 58.883 58.883 59.816 -0.933 RESID 27 (K): CB 33.103 33.103 32.048 1.055 RESID 27 (K): H 8.742 8.742 8.387 0.355 RESID 28 (A): N 123.505 123.505 122.129 1.376 RESID 28 (A): HA 4.230 4.230 4.114 0.116 RESID 28 (A): C 180.215 180.215 178.980 1.235 RESID 28 (A): CA 54.840 54.840 54.653 0.187 RESID 28 (A): CB 17.096 17.096 18.410 -1.315 RESID 28 (A): H 7.877 7.877 7.516 0.361 RESID 29 (K): N 120.598 120.598 117.583 3.015 RESID 29 (K): HA 4.250 4.250 4.065 0.185 RESID 29 (K): C 180.229 180.229 179.508 0.721 RESID 29 (K): CA 59.142 59.142 58.628 0.514 RESID 29 (K): CB 32.520 32.520 32.534 -0.014 RESID 29 (K): H 7.927 7.927 7.799 0.128 RESID 30 (I): N 121.068 121.068 121.402 -0.334 RESID 30 (I): HA 3.580 3.580 3.645 -0.065 RESID 30 (I): C 180.286 180.286 177.237 3.049 RESID 30 (I): CA 65.377 65.377 64.984 0.393 RESID 30 (I): CB 36.440 36.440 37.789 -1.349 RESID 30 (I): H 8.614 8.614 8.466 0.147 RESID 31 (Q): N 126.930 126.930 118.940 7.990 RESID 31 (Q): HA 3.997 3.997 3.845 0.152 RESID 31 (Q): C 178.844 178.844 177.274 1.570 RESID 31 (Q): CA 59.186 59.186 58.326 0.860 RESID 31 (Q): CB 27.100 27.100 28.229 -1.129 RESID 31 (Q): H 8.756 8.756 8.257 0.499 RESID 32 (D): N 120.549 120.549 118.509 2.040 RESID 32 (D): HA 4.414 4.414 4.562 -0.148 RESID 32 (D): C 177.501 177.501 177.814 -0.313 RESID 32 (D): CA 57.031 57.031 55.723 1.308 RESID 32 (D): CB 40.370 40.370 41.122 -0.752 RESID 32 (D): H 8.033 8.033 7.653 0.380 RESID 33 (K): N 113.834 113.834 117.899 -4.065 RESID 33 (K): HA 4.333 4.333 4.286 0.047 RESID 33 (K): C 178.038 178.038 177.675 0.363 RESID 33 (K): CA 56.860 56.860 57.563 -0.703 RESID 33 (K): CB 33.360 33.360 33.340 0.020 RESID 33 (K): H 7.386 7.386 8.168 -0.782 RESID 34 (T): N 106.465 106.465 108.867 -2.402 RESID 34 (T): HA 4.718 4.718 4.363 0.355 RESID 34 (T): C 175.819 175.819 175.238 0.581 RESID 34 (T): CA 62.179 62.179 62.009 0.170 RESID 34 (T): CB 72.477 72.477 69.854 2.623 RESID 34 (T): H 8.263 8.263 7.922 0.341 RESID 35 (G): N 112.744 112.744 113.502 -0.758 RESID 35 (G): C 174.166 174.166 173.333 0.833 RESID 35 (G): CA 44.606 44.606 45.775 -1.169 RESID 35 (G): H 8.810 8.810 7.703 1.107 RESID 36 (L): N 125.200 125.200 119.568 5.632 RESID 36 (L): HA 4.535 4.535 4.814 -0.279 RESID 36 (L): CA 52.084 52.084 51.095 0.989 RESID 36 (L): CB 42.445 42.445 42.631 -0.186 RESID 36 (L): H 7.614 7.614 7.681 -0.067 RESID 37 (P): HA 4.664 4.664 4.612 0.052 RESID 37 (P): CA 60.900 60.900 61.836 -0.936 RESID 37 (P): CB 30.870 30.870 30.961 -0.091 RESID 38 (P): HA 4.150 4.150 4.543 -0.393 RESID 38 (P): C 178.123 178.123 177.674 0.449 RESID 38 (P): CA 65.601 65.601 65.065 0.536 RESID 38 (P): CB 32.400 32.400 31.575 0.825 RESID 39 (D): N 113.380 113.380 116.065 -2.685 RESID 39 (D): HA 4.477 4.477 4.440 0.037 RESID 39 (D): C 176.823 176.823 176.221 0.602 RESID 39 (D): CA 55.050 55.050 55.381 -0.331 RESID 39 (D): CB 39.150 39.150 38.889 0.261 RESID 39 (D): H 8.518 8.518 8.784 -0.266 RESID 40 (Q): N 116.933 116.933 116.565 0.368 RESID 40 (Q): HA 4.545 4.545 4.468 0.077 RESID 40 (Q): C 174.900 174.900 175.226 -0.326 RESID 40 (Q): CA 54.940 54.940 54.670 0.270 RESID 40 (Q): CB 29.160 29.160 29.737 -0.577 RESID 40 (Q): H 7.864 7.864 7.433 0.431 RESID 41 (Q): N 118.389 118.389 120.602 -2.213 RESID 41 (Q): HA 4.381 4.381 4.265 0.116 RESID 41 (Q): C 175.848 175.848 174.905 0.943 RESID 41 (Q): CA 55.276 55.276 55.783 -0.507 RESID 41 (Q): CB 30.840 30.840 29.556 1.284 RESID 41 (Q): H 7.446 7.446 7.440 0.006 RESID 42 (R): N 123.499 123.499 125.441 -1.942 RESID 42 (R): HA 4.561 4.561 4.581 -0.020 RESID 42 (R): C 173.812 173.812 173.878 -0.066 RESID 42 (R): CA 54.933 54.933 55.722 -0.789 RESID 42 (R): CB 30.807 30.807 32.676 -1.869 RESID 42 (R): H 8.408 8.408 8.550 -0.142 RESID 43 (L): N 124.567 124.567 125.732 -1.165 RESID 43 (L): HA 5.361 5.361 4.957 0.404 RESID 43 (L): C 175.353 175.353 175.452 -0.099 RESID 43 (L): CA 52.573 52.573 53.448 -0.875 RESID 43 (L): CB 44.714 44.714 45.143 -0.429 RESID 43 (L): H 8.859 8.859 8.605 0.254 RESID 44 (I): N 122.662 122.662 121.450 1.212 RESID 44 (I): HA 5.000 5.000 4.851 0.149 RESID 44 (I): C 175.579 175.579 174.324 1.255 RESID 44 (I): CA 58.310 58.310 60.472 -2.163 RESID 44 (I): CB 40.528 40.528 42.119 -1.591 RESID 44 (I): H 9.206 9.206 8.349 0.857 RESID 45 (F): N 124.709 124.709 127.130 -2.421 RESID 45 (F): HA 5.238 5.238 4.916 0.322 RESID 45 (F): C 174.561 174.561 174.932 -0.371 RESID 45 (F): CA 55.849 55.849 55.600 0.249 RESID 45 (F): CB 42.890 42.890 43.125 -0.235 RESID 45 (F): H 8.828 8.828 8.995 -0.167 RESID 46 (A): N 132.860 132.860 128.612 4.248 RESID 46 (A): HA 3.751 3.751 3.528 0.223 RESID 46 (A): C 177.247 177.247 176.917 0.330 RESID 46 (A): CA 51.858 51.858 53.044 -1.187 RESID 46 (A): CB 15.885 15.885 16.705 -0.820 RESID 46 (A): H 9.010 9.010 8.835 0.175 RESID 47 (G): N 102.630 102.630 102.842 -0.212 RESID 47 (G): C 173.643 173.643 174.908 -1.265 RESID 47 (G): CA 44.703 44.703 45.001 -0.298 RESID 47 (G): H 8.089 8.089 8.392 -0.303 RESID 48 (K): N 122.237 122.237 122.728 -0.491 RESID 48 (K): HA 4.667 4.667 4.368 0.299 RESID 48 (K): C 174.519 174.519 175.623 -1.104 RESID 48 (K): CA 54.001 54.001 56.078 -2.077 RESID 48 (K): CB 33.550 33.550 33.265 0.285 RESID 48 (K): H 8.028 8.028 8.176 -0.148 RESID 49 (Q): N 123.092 123.092 124.239 -1.147 RESID 49 (Q): HA 4.497 4.497 4.367 0.130 RESID 49 (Q): C 175.635 175.635 175.570 0.065 RESID 49 (Q): CA 55.390 55.390 55.631 -0.241 RESID 49 (Q): CB 28.407 28.407 29.578 -1.171 RESID 49 (Q): H 8.643 8.643 8.578 0.065 RESID 50 (L): N 125.507 125.507 128.157 -2.650 RESID 50 (L): HA 4.153 4.153 4.050 0.103 RESID 50 (L): C 176.611 176.611 176.106 0.505 RESID 50 (L): CA 53.571 53.571 54.881 -1.310 RESID 50 (L): CB 40.803 40.803 42.324 -1.521 RESID 50 (L): H 8.544 8.544 7.932 0.612 RESID 51 (E): N 123.223 123.223 120.471 2.752 RESID 51 (E): HA 4.609 4.609 4.543 0.066 RESID 51 (E): C 175.226 175.226 174.951 0.275 RESID 51 (E): CA 55.480 55.480 54.971 0.509 RESID 51 (E): CB 31.300 31.300 33.619 -2.319 RESID 51 (E): H 8.410 8.410 9.331 -0.921 RESID 52 (D): N 120.438 120.438 120.507 -0.069 RESID 52 (D): HA 4.433 4.433 4.519 -0.086 RESID 52 (D): CA 55.992 55.992 55.475 0.517 RESID 52 (D): CB 40.080 40.080 40.952 -0.872 RESID 52 (D): H 8.202 8.202 8.652 -0.450 RESID 53 (G): C 174.703 174.703 174.031 0.672 RESID 53 (G): CA 44.809 44.809 45.066 -0.257 RESID 54 (R): N 119.424 119.424 120.489 -1.065 RESID 54 (R): HA 4.796 4.796 4.914 -0.118 RESID 54 (R): C 175.226 175.226 175.313 -0.087 RESID 54 (R): CA 53.567 53.567 54.580 -1.013 RESID 54 (R): CB 31.960 31.960 33.506 -1.546 RESID 54 (R): H 7.485 7.485 7.647 -0.162 RESID 55 (T): N 109.146 109.146 113.923 -4.777 RESID 55 (T): HA 5.330 5.330 4.655 0.675 RESID 55 (T): C 176.484 176.484 175.693 0.791 RESID 55 (T): CA 59.151 59.151 60.107 -0.956 RESID 55 (T): CB 71.868 71.868 70.231 1.637 RESID 55 (T): H 8.915 8.915 8.292 0.623 RESID 56 (L): N 117.771 117.771 119.970 -2.199 RESID 56 (L): HA 4.124 4.124 4.197 -0.073 RESID 56 (L): C 180.611 180.611 178.702 1.909 RESID 56 (L): CA 57.975 57.975 58.212 -0.237 RESID 56 (L): CB 39.776 39.776 41.378 -1.602 RESID 56 (L): H 8.192 8.192 8.766 -0.574 RESID 57 (S): N 113.230 113.230 112.850 0.380 RESID 57 (S): HA 4.323 4.323 4.168 0.155 RESID 57 (S): C 178.166 178.166 175.308 2.858 RESID 57 (S): CA 60.523 60.523 60.708 -0.185 RESID 57 (S): CB 61.940 61.940 62.908 -0.968 RESID 57 (S): H 8.423 8.423 8.319 0.104 RESID 58 (D): N 124.565 124.565 121.541 3.024 RESID 58 (D): HA 4.342 4.342 4.449 -0.107 RESID 58 (D): C 177.303 177.303 177.029 0.274 RESID 58 (D): CA 56.860 56.860 55.676 1.184 RESID 58 (D): CB 39.787 39.787 40.790 -1.003 RESID 58 (D): H 7.945 7.945 7.558 0.387 RESID 59 (Y): N 115.843 115.843 117.047 -1.204 RESID 59 (Y): HA 4.696 4.696 4.476 0.220 RESID 59 (Y): C 174.590 174.590 175.416 -0.826 RESID 59 (Y): CA 57.745 57.745 58.852 -1.107 RESID 59 (Y): CB 39.430 39.430 38.343 1.087 RESID 59 (Y): H 7.311 7.311 7.169 0.142 RESID 60 (N): N 115.827 115.827 113.280 2.547 RESID 60 (N): HA 4.407 4.407 4.309 0.098 RESID 60 (N): C 174.165 174.165 174.596 -0.431 RESID 60 (N): CA 53.583 53.583 54.499 -0.916 RESID 60 (N): CB 36.726 36.726 36.522 0.204 RESID 60 (N): H 8.161 8.161 7.710 0.451 RESID 61 (I): N 118.960 118.960 120.242 -1.282 RESID 61 (I): HA 3.403 3.403 3.500 -0.097 RESID 61 (I): C 174.378 174.378 175.337 -0.959 RESID 61 (I): CA 61.926 61.926 62.663 -0.737 RESID 61 (I): CB 36.259 36.259 37.456 -1.197 RESID 61 (I): H 7.211 7.211 7.706 -0.495 RESID 62 (Q): N 124.901 124.901 126.149 -1.248 RESID 62 (Q): HA 4.588 4.588 4.552 0.036 RESID 62 (Q): C 175.611 175.611 175.206 0.405 RESID 62 (Q): CA 53.110 53.110 54.019 -0.909 RESID 62 (Q): CB 31.093 31.093 30.842 0.251 RESID 62 (Q): H 7.665 7.665 7.834 -0.169 RESID 63 (K): N 120.318 120.318 119.694 0.624 RESID 63 (K): HA 4.034 4.034 4.272 -0.238 RESID 63 (K): C 175.880 175.880 176.640 -0.760 RESID 63 (K): CA 57.460 57.460 56.095 1.365 RESID 63 (K): CB 31.860 31.860 33.130 -1.270 RESID 63 (K): H 8.473 8.473 8.170 0.303 RESID 64 (E): N 114.842 114.842 120.030 -5.188 RESID 64 (E): HA 3.426 3.426 2.553 0.873 RESID 64 (E): C 175.202 175.202 175.496 -0.294 RESID 64 (E): CA 57.814 57.814 56.698 1.116 RESID 64 (E): CB 25.451 25.451 27.767 -2.316 RESID 64 (E): H 9.299 9.299 8.091 1.208 RESID 65 (S): N 115.119 115.119 113.995 1.124 RESID 65 (S): HA 4.712 4.712 4.619 0.093 RESID 65 (S): C 171.974 171.974 174.556 -2.582 RESID 65 (S): CA 60.390 60.390 58.752 1.638 RESID 65 (S): CB 64.259 64.259 63.766 0.493 RESID 65 (S): H 7.778 7.778 7.612 0.166 RESID 66 (T): N 117.698 117.698 122.950 -5.252 RESID 66 (T): HA 5.342 5.342 4.793 0.549 RESID 66 (T): C 173.567 173.567 174.655 -1.088 RESID 66 (T): CA 61.850 61.850 62.811 -0.961 RESID 66 (T): CB 69.772 69.772 69.270 0.502 RESID 66 (T): H 8.764 8.764 8.706 0.058 RESID 67 (L): N 127.655 127.655 126.941 0.714 RESID 67 (L): HA 5.142 5.142 4.637 0.505 RESID 67 (L): C 175.119 175.119 176.865 -1.746 RESID 67 (L): CA 53.220 53.220 53.234 -0.014 RESID 67 (L): CB 43.799 43.799 43.217 0.582 RESID 67 (L): H 9.400 9.400 7.848 1.552 RESID 68 (H): N 120.510 120.510 115.433 5.077 RESID 68 (H): HA 5.423 5.423 4.844 0.579 RESID 68 (H): C 174.246 174.246 174.385 -0.139 RESID 68 (H): CA 55.082 55.082 55.252 -0.170 RESID 68 (H): CB 32.310 32.310 31.071 1.239 RESID 68 (H): H 9.128 9.128 8.314 0.814 RESID 69 (I): N 120.349 120.349 126.339 -5.990 RESID 69 (I): HA 5.173 5.173 4.251 0.922 RESID 69 (I): C 174.800 174.800 174.995 -0.195 RESID 69 (I): CA 58.474 58.474 61.496 -3.022 RESID 69 (I): CB 40.092 40.092 38.338 1.754 RESID 69 (I): H 8.369 8.369 7.957 0.412 RESID 70 (V): N 126.551 126.551 127.747 -1.196 RESID 70 (V): HA 4.367 4.367 4.365 0.002 RESID 70 (V): C 174.467 174.467 174.644 -0.177 RESID 70 (V): CA 60.299 60.299 60.354 -0.055 RESID 70 (V): CB 33.550 33.550 33.399 0.151 RESID 70 (V): H 8.944 8.944 8.087 0.857 RESID 71 (W): N 125.438 125.438 126.961 -1.523 RESID 71 (W): HA 5.108 5.108 4.937 0.171 RESID 71 (W): C 175.797 175.797 176.303 -0.506 RESID 71 (W): CA 55.745 55.745 55.440 0.305 RESID 71 (W): CB 30.099 30.099 31.471 -1.372 RESID 71 (W): H 8.425 8.425 8.395 0.030 RESID 72 (R): N 125.700 125.700 126.148 -0.448 RESID 72 (R): HA 4.283 4.283 4.222 0.061 RESID 72 (R): C 174.661 174.661 176.172 -1.511 RESID 72 (R): CA 55.057 55.057 58.008 -2.950 RESID 72 (R): CB 30.560 30.560 30.131 0.429 RESID 72 (R): H 8.261 8.261 8.886 -0.625 RESID 73 (L): N 123.370 123.370 116.831 6.539 RESID 73 (L): HA 4.220 4.220 4.344 -0.124 RESID 73 (L): C 177.072 177.072 176.096 0.976 RESID 73 (L): CA 54.630 54.630 55.201 -0.571 RESID 73 (L): CB 41.642 41.642 41.737 -0.095 RESID 73 (L): H 7.901 7.901 7.642 0.259 RESID 74 (R): N 121.200 121.200 122.853 -1.653 RESID 74 (R): HA 4.287 4.287 4.562 -0.275 RESID 74 (R): C 176.609 176.609 175.613 0.996 RESID 74 (R): CA 55.770 55.770 55.079 0.691 RESID 74 (R): CB 29.900 29.900 31.117 -1.217 RESID 74 (R): H 8.211 8.211 8.404 -0.193 RESID 75 (G): N 110.833 110.833 109.697 1.136 RESID 75 (G): C 173.520 173.520 175.467 -1.947 RESID 75 (G): CA 44.581 44.581 45.450 -0.869 RESID 75 (G): H 8.434 8.434 9.184 -0.750 N HA C CA CB H RESID 3 (I): 2.309 0.071 -1.306 -0.956 -0.169 0.298 RESID 4 (F): -2.960 0.295 -1.101 0.872 1.842 0.863 RESID 5 (V): 2.818 0.538 -0.394 -0.480 0.171 0.531 RESID 6 (K): 2.110 0.634 -0.531 -1.500 1.979 0.756 RESID 7 (G): -1.767 ----- 0.692 -0.042 ----- 0.546 RESID 8 (L): -0.460 0.163 ----- -0.679 -0.184 0.075 RESID 9 (T): ----- 0.364 -0.256 -3.567 -0.182 ----- RESID 10 (G): 1.028 ----- 0.357 0.152 ----- 0.257 RESID 11 (K): -2.106 0.353 ----- -0.334 -0.646 -0.022 RESID 12 (T): ----- 0.139 -0.997 0.075 -8.089 ----- RESID 13 (T): 6.058 0.049 -0.672 0.293 -1.751 0.736 RESID 14 (T): 2.654 -0.015 -0.442 -0.607 -0.104 0.159 RESID 15 (L): 0.442 0.032 -0.663 -1.287 0.024 0.420 RESID 16 (E): -0.562 0.357 0.398 -0.991 -1.707 -0.389 RESID 17 (V): -3.623 0.311 -0.371 -2.058 0.820 1.189 RESID 18 (E): -1.978 0.297 ----- -0.695 -1.076 0.192 RESID 19 (P): ----- 0.082 -2.711 -1.090 -0.970 ----- RESID 20 (S): -5.456 0.231 -0.489 -3.174 0.186 -0.908 RESID 21 (D): 0.175 0.167 0.606 0.340 -1.371 0.171 RESID 22 (T): -4.342 0.554 0.785 -2.268 -0.572 0.184 RESID 23 (I): -1.050 -0.020 ----- -1.152 -3.367 0.534 RESID 24 (E): ----- 0.057 0.260 0.521 -1.197 ----- RESID 25 (N): 3.491 0.095 0.831 -0.777 -0.671 0.474 RESID 26 (V): 1.652 0.044 -0.210 -0.478 -1.252 0.560 RESID 27 (K): -0.064 0.700 1.502 -0.933 1.055 0.355 RESID 28 (A): 1.376 0.116 1.235 0.187 -1.315 0.361 RESID 29 (K): 3.015 0.185 0.721 0.514 -0.014 0.128 RESID 30 (I): -0.334 -0.065 3.049 0.393 -1.349 0.147 RESID 31 (Q): 7.990 0.152 1.570 0.860 -1.129 0.499 RESID 32 (D): 2.040 -0.148 -0.313 1.308 -0.752 0.380 RESID 33 (K): -4.065 0.047 0.363 -0.703 0.020 -0.782 RESID 34 (T): -2.402 0.355 0.581 0.170 2.623 0.341 RESID 35 (G): -0.758 ----- 0.833 -1.169 ----- 1.107 RESID 36 (L): 5.632 -0.279 ----- 0.989 -0.186 -0.067 RESID 37 (P): ----- 0.052 ----- -0.936 -0.091 ----- RESID 38 (P): ----- -0.393 0.449 0.536 0.825 ----- RESID 39 (D): -2.685 0.037 0.602 -0.331 0.261 -0.266 RESID 40 (Q): 0.368 0.077 -0.326 0.270 -0.577 0.431 RESID 41 (Q): -2.213 0.116 0.943 -0.507 1.284 0.006 RESID 42 (R): -1.942 -0.020 -0.066 -0.789 -1.869 -0.142 RESID 43 (L): -1.165 0.404 -0.099 -0.875 -0.429 0.254 RESID 44 (I): 1.212 0.149 1.255 -2.163 -1.591 0.857 RESID 45 (F): -2.421 0.322 -0.371 0.249 -0.235 -0.167 RESID 46 (A): 4.248 0.223 0.330 -1.187 -0.820 0.175 RESID 47 (G): -0.212 ----- -1.265 -0.298 ----- -0.303 RESID 48 (K): -0.491 0.299 -1.104 -2.077 0.285 -0.148 RESID 49 (Q): -1.147 0.130 0.065 -0.241 -1.171 0.065 RESID 50 (L): -2.650 0.103 0.505 -1.310 -1.521 0.612 RESID 51 (E): 2.752 0.066 0.275 0.509 -2.319 -0.921 RESID 52 (D): -0.069 -0.086 ----- 0.517 -0.872 -0.450 RESID 53 (G): ----- ----- 0.672 -0.257 ----- ----- RESID 54 (R): -1.065 -0.118 -0.087 -1.013 -1.546 -0.162 RESID 55 (T): -4.777 0.675 0.791 -0.956 1.637 0.623 RESID 56 (L): -2.199 -0.073 1.909 -0.237 -1.602 -0.574 RESID 57 (S): 0.380 0.155 2.858 -0.185 -0.968 0.104 RESID 58 (D): 3.024 -0.107 0.274 1.184 -1.003 0.387 RESID 59 (Y): -1.204 0.220 -0.826 -1.107 1.087 0.142 RESID 60 (N): 2.547 0.098 -0.431 -0.916 0.204 0.451 RESID 61 (I): -1.282 -0.097 -0.959 -0.737 -1.197 -0.495 RESID 62 (Q): -1.248 0.036 0.405 -0.909 0.251 -0.169 RESID 63 (K): 0.624 -0.238 -0.760 1.365 -1.270 0.303 RESID 64 (E): -5.188 0.873 -0.294 1.116 -2.316 1.208 RESID 65 (S): 1.124 0.093 -2.582 1.638 0.493 0.166 RESID 66 (T): -5.252 0.549 -1.088 -0.961 0.502 0.058 RESID 67 (L): 0.714 0.505 -1.746 -0.014 0.582 1.552 RESID 68 (H): 5.077 0.579 -0.139 -0.170 1.239 0.814 RESID 69 (I): -5.990 0.922 -0.195 -3.022 1.754 0.412 RESID 70 (V): -1.196 0.002 -0.177 -0.055 0.151 0.857 RESID 71 (W): -1.523 0.171 -0.506 0.305 -1.372 0.030 RESID 72 (R): -0.448 0.061 -1.511 -2.950 0.429 -0.625 RESID 73 (L): 6.539 -0.124 0.976 -0.571 -0.095 0.259 RESID 74 (R): -1.653 -0.275 0.996 0.691 -1.217 -0.193 RESID 75 (G): 1.136 ----- -1.947 -0.869 ----- -0.750 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 67 Average Difference: 0.119 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 80 Average Difference: -0.187 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 67 Average Difference: -0.005 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 74 Average Difference: 0.493 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 68 Average Difference: 0.492 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 67 Average Difference: -0.205 +/- 0.503 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 122.771 -1.657 RESID 2 (Q): HA 5.364 5.364 5.354 0.010 RESID 2 (Q): C 175.892 175.892 175.637 0.255 RESID 2 (Q): CA 53.828 53.828 54.414 -0.586 RESID 2 (Q): CB 29.948 29.948 31.546 -1.598 RESID 2 (Q): H 8.384 8.384 8.212 0.172 RESID 3 (I): N 114.990 114.990 112.826 2.164 RESID 3 (I): HA 4.310 4.310 4.289 0.021 RESID 3 (I): C 172.645 172.645 174.090 -1.445 RESID 3 (I): CA 58.775 58.775 59.817 -1.042 RESID 3 (I): CB 41.364 41.364 41.492 -0.128 RESID 3 (I): H 8.392 8.392 7.987 0.405 RESID 4 (F): N 118.863 118.863 122.305 -3.442 RESID 4 (F): HA 5.548 5.548 5.184 0.364 RESID 4 (F): C 175.076 175.076 176.101 -1.025 RESID 4 (F): CA 55.060 55.060 54.073 0.987 RESID 4 (F): CB 40.410 40.410 39.102 1.308 RESID 4 (F): H 8.731 8.731 7.841 0.890 RESID 5 (V): N 119.550 119.550 119.827 -0.277 RESID 5 (V): HA 5.055 5.055 4.323 0.732 RESID 5 (V): C 174.974 174.974 175.039 -0.065 RESID 5 (V): CA 59.904 59.904 61.104 -1.200 RESID 5 (V): CB 33.375 33.375 31.805 1.570 RESID 5 (V): H 9.155 9.155 8.448 0.707 RESID 6 (K): N 129.015 129.015 127.978 1.037 RESID 6 (K): HA 4.977 4.977 4.552 0.425 RESID 6 (K): C 176.045 176.045 176.716 -0.671 RESID 6 (K): CA 54.697 54.697 55.482 -0.785 RESID 6 (K): CB 34.391 34.391 33.561 0.830 RESID 6 (K): H 9.078 9.078 7.956 1.122 RESID 7 (G): N 111.500 111.500 112.988 -1.488 RESID 7 (G): C 175.552 175.552 175.342 0.210 RESID 7 (G): CA 43.924 43.924 44.079 -0.155 RESID 7 (G): H 8.649 8.649 8.261 0.388 RESID 8 (L): N 120.313 120.313 118.620 1.693 RESID 8 (L): HA 4.303 4.303 4.230 0.073 RESID 8 (L): CA 56.498 56.498 57.294 -0.796 RESID 8 (L): CB 41.779 41.779 42.189 -0.410 RESID 8 (L): H 8.562 8.562 8.482 0.080 RESID 9 (T): HA 4.564 4.564 4.364 0.200 RESID 9 (T): C 175.093 175.093 175.250 -0.157 RESID 9 (T): CA 60.451 60.451 61.763 -1.312 RESID 9 (T): CB 69.020 69.020 69.850 -0.830 RESID 10 (G): N 109.154 109.154 110.739 -1.585 RESID 10 (G): C 174.039 174.039 174.085 -0.046 RESID 10 (G): CA 44.836 44.836 44.442 0.394 RESID 10 (G): H 8.123 8.123 7.836 0.287 RESID 11 (K): N 120.968 120.968 119.568 1.400 RESID 11 (K): HA 4.800 4.800 4.313 0.487 RESID 11 (K): CA 55.640 55.640 56.130 -0.490 RESID 11 (K): CB 32.390 32.390 33.188 -0.798 RESID 11 (K): H 8.021 8.021 8.231 -0.210 RESID 12 (T): HA 5.006 5.006 4.940 0.066 RESID 12 (T): C 174.362 174.362 175.347 -0.985 RESID 12 (T): CA 61.969 61.969 61.623 0.346 RESID 12 (T): CB 61.769 61.769 69.715 -7.946 RESID 13 (T): N 124.317 124.317 117.842 6.475 RESID 13 (T): HA 4.721 4.721 4.641 0.080 RESID 13 (T): C 173.104 173.104 173.491 -0.387 RESID 13 (T): CA 61.786 61.786 61.950 -0.164 RESID 13 (T): CB 70.179 70.179 72.436 -2.256 RESID 13 (T): H 9.028 9.028 8.220 0.808 RESID 14 (T): N 122.168 122.168 118.564 3.604 RESID 14 (T): HA 5.055 5.055 5.127 -0.072 RESID 14 (T): C 173.274 173.274 174.516 -1.242 RESID 14 (T): CA 61.284 61.284 61.489 -0.205 RESID 14 (T): CB 69.510 69.510 69.516 -0.006 RESID 14 (T): H 8.731 8.731 8.380 0.351 RESID 15 (L): N 125.117 125.117 127.181 -2.064 RESID 15 (L): HA 4.772 4.772 4.668 0.104 RESID 15 (L): C 174.702 174.702 175.713 -1.011 RESID 15 (L): CA 52.451 52.451 53.684 -1.234 RESID 15 (L): CB 46.271 46.271 44.689 1.582 RESID 15 (L): H 8.912 8.912 8.596 0.316 RESID 16 (E): N 122.278 122.278 122.866 -0.588 RESID 16 (E): HA 4.994 4.994 4.632 0.362 RESID 16 (E): C 175.926 175.926 175.804 0.122 RESID 16 (E): CA 55.060 55.060 56.154 -1.094 RESID 16 (E): CB 28.484 28.484 29.919 -1.435 RESID 16 (E): H 8.224 8.224 8.580 -0.356 RESID 17 (V): N 116.959 116.959 121.681 -4.722 RESID 17 (V): HA 4.776 4.776 4.494 0.282 RESID 17 (V): C 173.767 173.767 173.882 -0.115 RESID 17 (V): CA 58.205 58.205 60.020 -1.815 RESID 17 (V): CB 35.869 35.869 34.697 1.172 RESID 17 (V): H 8.881 8.881 7.717 1.164 RESID 18 (E): N 118.016 118.016 119.634 -1.618 RESID 18 (E): HA 5.062 5.062 4.653 0.409 RESID 18 (E): CA 52.483 52.483 53.821 -1.338 RESID 18 (E): CB 30.593 30.593 32.576 -1.983 RESID 18 (E): H 8.492 8.492 8.506 -0.014 RESID 19 (P): HA 4.182 4.182 4.068 0.114 RESID 19 (P): C 175.297 175.297 177.862 -2.565 RESID 19 (P): CA 64.890 64.890 65.993 -1.103 RESID 19 (P): CB 31.116 31.116 31.963 -0.848 RESID 20 (S): N 103.828 103.828 109.207 -5.379 RESID 20 (S): HA 4.437 4.437 4.194 0.243 RESID 20 (S): C 174.447 174.447 174.357 0.090 RESID 20 (S): CA 56.743 56.743 59.635 -2.892 RESID 20 (S): CB 62.880 62.880 62.722 0.158 RESID 20 (S): H 7.103 7.103 8.395 -1.292 RESID 21 (D): N 123.913 123.913 124.779 -0.866 RESID 21 (D): HA 4.738 4.738 4.519 0.219 RESID 21 (D): C 176.402 176.402 175.979 0.423 RESID 21 (D): CA 55.390 55.390 54.839 0.551 RESID 21 (D): CB 40.370 40.370 41.107 -0.737 RESID 21 (D): H 8.045 8.045 7.758 0.287 RESID 22 (T): N 109.500 109.500 114.972 -5.472 RESID 22 (T): HA 4.938 4.938 4.380 0.558 RESID 22 (T): C 176.555 176.555 176.044 0.511 RESID 22 (T): CA 59.079 59.079 60.918 -1.839 RESID 22 (T): CB 70.433 70.433 70.652 -0.219 RESID 22 (T): H 7.967 7.967 7.600 0.367 RESID 23 (I): N 121.579 121.579 120.807 0.772 RESID 23 (I): HA 3.692 3.692 3.771 -0.079 RESID 23 (I): CA 61.819 61.819 62.480 -0.661 RESID 23 (I): CB 33.920 33.920 36.036 -2.116 RESID 23 (I): H 8.628 8.628 8.213 0.415 RESID 24 (E): HA 3.954 3.954 3.812 0.142 RESID 24 (E): C 179.002 179.002 178.741 0.261 RESID 24 (E): CA 60.330 60.330 60.024 0.306 RESID 24 (E): CB 27.940 27.940 29.227 -1.286 RESID 25 (N): N 121.468 121.468 117.426 4.042 RESID 25 (N): HA 4.620 4.620 4.515 0.105 RESID 25 (N): C 178.322 178.322 177.750 0.572 RESID 25 (N): CA 55.244 55.244 56.015 -0.771 RESID 25 (N): CB 37.760 37.760 38.376 -0.616 RESID 25 (N): H 7.953 7.953 7.590 0.363 RESID 26 (V): N 122.536 122.536 120.371 2.165 RESID 26 (V): HA 3.484 3.484 3.520 -0.036 RESID 26 (V): C 177.812 177.812 178.178 -0.366 RESID 26 (V): CA 67.046 67.046 66.776 0.270 RESID 26 (V): CB 30.300 30.300 31.070 -0.770 RESID 26 (V): H 8.312 8.312 7.456 0.856 RESID 27 (K): N 119.303 119.303 119.390 -0.087 RESID 27 (K): HA 4.587 4.587 3.947 0.640 RESID 27 (K): C 180.277 180.277 178.830 1.447 RESID 27 (K): CA 58.883 58.883 59.800 -0.917 RESID 27 (K): CB 33.103 33.103 32.079 1.024 RESID 27 (K): H 8.742 8.742 8.327 0.415 RESID 28 (A): N 123.505 123.505 121.388 2.117 RESID 28 (A): HA 4.230 4.230 4.140 0.090 RESID 28 (A): C 180.215 180.215 178.717 1.498 RESID 28 (A): CA 54.840 54.840 54.554 0.286 RESID 28 (A): CB 17.096 17.096 18.477 -1.381 RESID 28 (A): H 7.877 7.877 7.448 0.429 RESID 29 (K): N 120.598 120.598 117.642 2.956 RESID 29 (K): HA 4.250 4.250 4.260 -0.010 RESID 29 (K): C 180.229 180.229 179.083 1.146 RESID 29 (K): CA 59.142 59.142 58.249 0.893 RESID 29 (K): CB 32.520 32.520 32.743 -0.223 RESID 29 (K): H 7.927 7.927 7.667 0.260 RESID 30 (I): N 121.068 121.068 121.093 -0.025 RESID 30 (I): HA 3.580 3.580 3.687 -0.107 RESID 30 (I): C 180.286 180.286 177.758 2.528 RESID 30 (I): CA 65.377 65.377 64.937 0.440 RESID 30 (I): CB 36.440 36.440 37.836 -1.396 RESID 30 (I): H 8.614 8.614 8.242 0.372 RESID 31 (Q): N 126.930 126.930 119.180 7.750 RESID 31 (Q): HA 3.997 3.997 3.918 0.079 RESID 31 (Q): C 178.844 178.844 177.117 1.727 RESID 31 (Q): CA 59.186 59.186 58.328 0.858 RESID 31 (Q): CB 27.100 27.100 28.060 -0.960 RESID 31 (Q): H 8.756 8.756 8.166 0.590 RESID 32 (D): N 120.549 120.549 119.789 0.760 RESID 32 (D): HA 4.414 4.414 4.556 -0.142 RESID 32 (D): C 177.501 177.501 177.653 -0.152 RESID 32 (D): CA 57.031 57.031 56.351 0.680 RESID 32 (D): CB 40.370 40.370 40.940 -0.570 RESID 32 (D): H 8.033 8.033 7.683 0.350 RESID 33 (K): N 113.834 113.834 118.342 -4.508 RESID 33 (K): HA 4.333 4.333 4.445 -0.112 RESID 33 (K): C 178.038 178.038 177.570 0.468 RESID 33 (K): CA 56.860 56.860 56.785 0.075 RESID 33 (K): CB 33.360 33.360 33.447 -0.087 RESID 33 (K): H 7.386 7.386 8.157 -0.771 RESID 34 (T): N 106.465 106.465 109.060 -2.595 RESID 34 (T): HA 4.718 4.718 4.364 0.354 RESID 34 (T): C 175.819 175.819 175.950 -0.131 RESID 34 (T): CA 62.179 62.179 62.478 -0.299 RESID 34 (T): CB 72.477 72.477 71.155 1.322 RESID 34 (T): H 8.263 8.263 8.083 0.180 RESID 35 (G): N 112.744 112.744 111.276 1.468 RESID 35 (G): C 174.166 174.166 174.170 -0.004 RESID 35 (G): CA 44.606 44.606 45.825 -1.219 RESID 35 (G): H 8.810 8.810 7.992 0.818 RESID 36 (L): N 125.200 125.200 121.450 3.750 RESID 36 (L): HA 4.535 4.535 4.329 0.206 RESID 36 (L): CA 52.084 52.084 52.932 -0.848 RESID 36 (L): CB 42.445 42.445 41.533 0.912 RESID 36 (L): H 7.614 7.614 7.724 -0.110 RESID 37 (P): HA 4.664 4.664 4.749 -0.085 RESID 37 (P): CA 60.900 60.900 61.046 -0.146 RESID 37 (P): CB 30.870 30.870 31.183 -0.313 RESID 38 (P): HA 4.150 4.150 4.374 -0.224 RESID 38 (P): C 178.123 178.123 176.651 1.472 RESID 38 (P): CA 65.601 65.601 65.184 0.417 RESID 38 (P): CB 32.400 32.400 31.835 0.565 RESID 39 (D): N 113.380 113.380 113.180 0.200 RESID 39 (D): HA 4.477 4.477 4.476 0.001 RESID 39 (D): C 176.823 176.823 177.086 -0.263 RESID 39 (D): CA 55.050 55.050 55.610 -0.560 RESID 39 (D): CB 39.150 39.150 39.921 -0.771 RESID 39 (D): H 8.518 8.518 8.583 -0.065 RESID 40 (Q): N 116.933 116.933 118.458 -1.525 RESID 40 (Q): HA 4.545 4.545 4.428 0.117 RESID 40 (Q): C 174.900 174.900 176.337 -1.437 RESID 40 (Q): CA 54.940 54.940 56.189 -1.249 RESID 40 (Q): CB 29.160 29.160 30.498 -1.338 RESID 40 (Q): H 7.864 7.864 7.747 0.117 RESID 41 (Q): N 118.389 118.389 119.974 -1.585 RESID 41 (Q): HA 4.381 4.381 4.015 0.366 RESID 41 (Q): C 175.848 175.848 175.300 0.548 RESID 41 (Q): CA 55.276 55.276 56.858 -1.582 RESID 41 (Q): CB 30.840 30.840 27.982 2.858 RESID 41 (Q): H 7.446 7.446 7.601 -0.155 RESID 42 (R): N 123.499 123.499 125.060 -1.561 RESID 42 (R): HA 4.561 4.561 4.517 0.044 RESID 42 (R): C 173.812 173.812 174.048 -0.236 RESID 42 (R): CA 54.933 54.933 55.425 -0.492 RESID 42 (R): CB 30.807 30.807 32.212 -1.405 RESID 42 (R): H 8.408 8.408 8.521 -0.113 RESID 43 (L): N 124.567 124.567 125.138 -0.571 RESID 43 (L): HA 5.361 5.361 5.093 0.268 RESID 43 (L): C 175.353 175.353 175.605 -0.252 RESID 43 (L): CA 52.573 52.573 53.325 -0.752 RESID 43 (L): CB 44.714 44.714 45.212 -0.498 RESID 43 (L): H 8.859 8.859 8.624 0.235 RESID 44 (I): N 122.662 122.662 122.124 0.538 RESID 44 (I): HA 5.000 5.000 4.805 0.195 RESID 44 (I): C 175.579 175.579 174.217 1.362 RESID 44 (I): CA 58.310 58.310 60.462 -2.152 RESID 44 (I): CB 40.528 40.528 41.787 -1.259 RESID 44 (I): H 9.206 9.206 8.082 1.124 RESID 45 (F): N 124.709 124.709 127.456 -2.747 RESID 45 (F): HA 5.238 5.238 4.864 0.374 RESID 45 (F): C 174.561 174.561 175.039 -0.478 RESID 45 (F): CA 55.849 55.849 55.586 0.263 RESID 45 (F): CB 42.890 42.890 43.248 -0.358 RESID 45 (F): H 8.828 8.828 8.871 -0.043 RESID 46 (A): N 132.860 132.860 128.477 4.383 RESID 46 (A): HA 3.751 3.751 3.639 0.112 RESID 46 (A): C 177.247 177.247 176.842 0.405 RESID 46 (A): CA 51.858 51.858 53.222 -1.365 RESID 46 (A): CB 15.885 15.885 16.998 -1.113 RESID 46 (A): H 9.010 9.010 8.642 0.368 RESID 47 (G): N 102.630 102.630 103.701 -1.071 RESID 47 (G): C 173.643 173.643 174.879 -1.236 RESID 47 (G): CA 44.703 44.703 44.943 -0.240 RESID 47 (G): H 8.089 8.089 8.470 -0.381 RESID 48 (K): N 122.237 122.237 122.257 -0.020 RESID 48 (K): HA 4.667 4.667 4.286 0.381 RESID 48 (K): C 174.519 174.519 175.775 -1.256 RESID 48 (K): CA 54.001 54.001 56.534 -2.533 RESID 48 (K): CB 33.550 33.550 33.161 0.389 RESID 48 (K): H 8.028 8.028 7.990 0.038 RESID 49 (Q): N 123.092 123.092 122.921 0.171 RESID 49 (Q): HA 4.497 4.497 4.637 -0.140 RESID 49 (Q): C 175.635 175.635 175.640 -0.005 RESID 49 (Q): CA 55.390 55.390 55.450 -0.060 RESID 49 (Q): CB 28.407 28.407 30.002 -1.595 RESID 49 (Q): H 8.643 8.643 8.475 0.168 RESID 50 (L): N 125.507 125.507 126.089 -0.582 RESID 50 (L): HA 4.153 4.153 4.004 0.149 RESID 50 (L): C 176.611 176.611 176.225 0.386 RESID 50 (L): CA 53.571 53.571 54.516 -0.945 RESID 50 (L): CB 40.803 40.803 42.242 -1.439 RESID 50 (L): H 8.544 8.544 7.986 0.558 RESID 51 (E): N 123.223 123.223 121.466 1.757 RESID 51 (E): HA 4.609 4.609 4.489 0.120 RESID 51 (E): C 175.226 175.226 174.708 0.518 RESID 51 (E): CA 55.480 55.480 54.987 0.492 RESID 51 (E): CB 31.300 31.300 34.238 -2.938 RESID 51 (E): H 8.410 8.410 8.903 -0.493 RESID 52 (D): N 120.438 120.438 122.886 -2.448 RESID 52 (D): HA 4.433 4.433 4.541 -0.108 RESID 52 (D): CA 55.992 55.992 55.960 0.032 RESID 52 (D): CB 40.080 40.080 41.083 -1.003 RESID 52 (D): H 8.202 8.202 8.534 -0.332 RESID 53 (G): C 174.703 174.703 174.079 0.624 RESID 53 (G): CA 44.809 44.809 45.449 -0.640 RESID 54 (R): N 119.424 119.424 118.983 0.441 RESID 54 (R): HA 4.796 4.796 4.720 0.076 RESID 54 (R): C 175.226 175.226 175.115 0.111 RESID 54 (R): CA 53.567 53.567 54.423 -0.856 RESID 54 (R): CB 31.960 31.960 33.508 -1.548 RESID 54 (R): H 7.485 7.485 7.708 -0.223 RESID 55 (T): N 109.146 109.146 111.610 -2.464 RESID 55 (T): HA 5.330 5.330 4.719 0.611 RESID 55 (T): C 176.484 176.484 175.943 0.541 RESID 55 (T): CA 59.151 59.151 60.004 -0.853 RESID 55 (T): CB 71.868 71.868 71.133 0.735 RESID 55 (T): H 8.915 8.915 8.177 0.738 RESID 56 (L): N 117.771 117.771 120.717 -2.946 RESID 56 (L): HA 4.124 4.124 4.167 -0.043 RESID 56 (L): C 180.611 180.611 178.571 2.040 RESID 56 (L): CA 57.975 57.975 57.963 0.012 RESID 56 (L): CB 39.776 39.776 41.528 -1.752 RESID 56 (L): H 8.192 8.192 8.475 -0.283 RESID 57 (S): N 113.230 113.230 111.792 1.438 RESID 57 (S): HA 4.323 4.323 4.166 0.157 RESID 57 (S): C 178.166 178.166 175.628 2.538 RESID 57 (S): CA 60.523 60.523 60.403 0.120 RESID 57 (S): CB 61.940 61.940 62.785 -0.845 RESID 57 (S): H 8.423 8.423 8.305 0.118 RESID 58 (D): N 124.565 124.565 121.452 3.113 RESID 58 (D): HA 4.342 4.342 4.512 -0.170 RESID 58 (D): C 177.303 177.303 177.205 0.098 RESID 58 (D): CA 56.860 56.860 56.100 0.760 RESID 58 (D): CB 39.787 39.787 40.781 -0.994 RESID 58 (D): H 7.945 7.945 7.666 0.279 RESID 59 (Y): N 115.843 115.843 116.817 -0.974 RESID 59 (Y): HA 4.696 4.696 4.435 0.261 RESID 59 (Y): C 174.590 174.590 175.617 -1.027 RESID 59 (Y): CA 57.745 57.745 59.086 -1.341 RESID 59 (Y): CB 39.430 39.430 38.145 1.284 RESID 59 (Y): H 7.311 7.311 7.177 0.134 RESID 60 (N): N 115.827 115.827 113.088 2.739 RESID 60 (N): HA 4.407 4.407 4.326 0.081 RESID 60 (N): C 174.165 174.165 174.520 -0.355 RESID 60 (N): CA 53.583 53.583 54.443 -0.860 RESID 60 (N): CB 36.726 36.726 36.251 0.475 RESID 60 (N): H 8.161 8.161 7.772 0.389 RESID 61 (I): N 118.960 118.960 120.667 -1.707 RESID 61 (I): HA 3.403 3.403 3.427 -0.024 RESID 61 (I): C 174.378 174.378 175.309 -0.931 RESID 61 (I): CA 61.926 61.926 62.629 -0.703 RESID 61 (I): CB 36.259 36.259 37.279 -1.020 RESID 61 (I): H 7.211 7.211 7.677 -0.466 RESID 62 (Q): N 124.901 124.901 126.082 -1.181 RESID 62 (Q): HA 4.588 4.588 4.557 0.031 RESID 62 (Q): C 175.611 175.611 175.562 0.049 RESID 62 (Q): CA 53.110 53.110 54.012 -0.902 RESID 62 (Q): CB 31.093 31.093 30.700 0.393 RESID 62 (Q): H 7.665 7.665 8.113 -0.448 RESID 63 (K): N 120.318 120.318 119.252 1.066 RESID 63 (K): HA 4.034 4.034 4.303 -0.269 RESID 63 (K): C 175.880 175.880 176.834 -0.954 RESID 63 (K): CA 57.460 57.460 56.151 1.309 RESID 63 (K): CB 31.860 31.860 33.203 -1.343 RESID 63 (K): H 8.473 8.473 8.184 0.289 RESID 64 (E): N 114.842 114.842 117.446 -2.604 RESID 64 (E): HA 3.426 3.426 2.453 0.973 RESID 64 (E): C 175.202 175.202 175.535 -0.333 RESID 64 (E): CA 57.814 57.814 56.862 0.952 RESID 64 (E): CB 25.451 25.451 28.022 -2.571 RESID 64 (E): H 9.299 9.299 7.973 1.326 RESID 65 (S): N 115.119 115.119 114.428 0.691 RESID 65 (S): HA 4.712 4.712 4.414 0.298 RESID 65 (S): C 171.974 171.974 174.546 -2.572 RESID 65 (S): CA 60.390 60.390 59.878 0.512 RESID 65 (S): CB 64.259 64.259 63.352 0.907 RESID 65 (S): H 7.778 7.778 7.283 0.495 RESID 66 (T): N 117.698 117.698 123.011 -5.313 RESID 66 (T): HA 5.342 5.342 4.740 0.602 RESID 66 (T): C 173.567 173.567 174.457 -0.890 RESID 66 (T): CA 61.850 61.850 62.913 -1.063 RESID 66 (T): CB 69.772 69.772 69.634 0.138 RESID 66 (T): H 8.764 8.764 8.497 0.267 RESID 67 (L): N 127.655 127.655 126.448 1.207 RESID 67 (L): HA 5.142 5.142 4.655 0.487 RESID 67 (L): C 175.119 175.119 176.415 -1.296 RESID 67 (L): CA 53.220 53.220 53.131 0.089 RESID 67 (L): CB 43.799 43.799 43.609 0.190 RESID 67 (L): H 9.400 9.400 7.653 1.747 RESID 68 (H): N 120.510 120.510 116.353 4.157 RESID 68 (H): HA 5.423 5.423 4.919 0.504 RESID 68 (H): C 174.246 174.246 174.740 -0.494 RESID 68 (H): CA 55.082 55.082 55.025 0.057 RESID 68 (H): CB 32.310 32.310 32.476 -0.166 RESID 68 (H): H 9.128 9.128 8.068 1.060 RESID 69 (I): N 120.349 120.349 125.993 -5.644 RESID 69 (I): HA 5.173 5.173 4.570 0.603 RESID 69 (I): C 174.800 174.800 175.391 -0.591 RESID 69 (I): CA 58.474 58.474 61.048 -2.574 RESID 69 (I): CB 40.092 40.092 38.333 1.759 RESID 69 (I): H 8.369 8.369 8.301 0.068 RESID 70 (V): N 126.551 126.551 128.139 -1.588 RESID 70 (V): HA 4.367 4.367 4.326 0.041 RESID 70 (V): C 174.467 174.467 174.751 -0.284 RESID 70 (V): CA 60.299 60.299 61.440 -1.141 RESID 70 (V): CB 33.550 33.550 32.308 1.242 RESID 70 (V): H 8.944 8.944 8.203 0.741 RESID 71 (W): N 125.438 125.438 129.841 -4.403 RESID 71 (W): HA 5.108 5.108 4.891 0.217 RESID 71 (W): C 175.797 175.797 174.316 1.481 RESID 71 (W): CA 55.745 55.745 57.507 -1.762 RESID 71 (W): CB 30.099 30.099 30.899 -0.800 RESID 71 (W): H 8.425 8.425 8.398 0.027 RESID 72 (R): N 125.700 125.700 128.023 -2.323 RESID 72 (R): HA 4.283 4.283 4.021 0.262 RESID 72 (R): C 174.661 174.661 174.367 0.294 RESID 72 (R): CA 55.057 55.057 55.392 -0.335 RESID 72 (R): CB 30.560 30.560 31.645 -1.085 RESID 72 (R): H 8.261 8.261 8.195 0.066 RESID 73 (L): N 123.370 123.370 124.954 -1.584 RESID 73 (L): HA 4.220 4.220 4.375 -0.155 RESID 73 (L): C 177.072 177.072 176.875 0.197 RESID 73 (L): CA 54.630 54.630 54.161 0.469 RESID 73 (L): CB 41.642 41.642 42.492 -0.850 RESID 73 (L): H 7.901 7.901 8.131 -0.230 RESID 74 (R): N 121.200 121.200 121.192 0.008 RESID 74 (R): HA 4.287 4.287 4.335 -0.048 RESID 74 (R): C 176.609 176.609 176.031 0.578 RESID 74 (R): CA 55.770 55.770 56.384 -0.614 RESID 74 (R): CB 29.900 29.900 31.042 -1.142 RESID 74 (R): H 8.211 8.211 8.496 -0.285 RESID 75 (G): N 110.833 110.833 110.584 0.249 RESID 75 (G): C 173.520 173.520 173.205 0.315 RESID 75 (G): CA 44.581 44.581 45.571 -0.990 RESID 75 (G): H 8.434 8.434 8.759 -0.325 N HA C CA CB H RESID 3 (I): 2.164 0.021 -1.445 -1.042 -0.128 0.405 RESID 4 (F): -3.442 0.364 -1.025 0.987 1.308 0.890 RESID 5 (V): -0.277 0.732 -0.065 -1.200 1.570 0.707 RESID 6 (K): 1.037 0.425 -0.671 -0.785 0.830 1.122 RESID 7 (G): -1.488 ----- 0.210 -0.155 ----- 0.388 RESID 8 (L): 1.693 0.073 ----- -0.796 -0.410 0.080 RESID 9 (T): ----- 0.200 -0.157 -1.312 -0.830 ----- RESID 10 (G): -1.585 ----- -0.046 0.394 ----- 0.287 RESID 11 (K): 1.400 0.487 ----- -0.490 -0.798 -0.210 RESID 12 (T): ----- 0.066 -0.985 0.346 -7.946 ----- RESID 13 (T): 6.475 0.080 -0.387 -0.164 -2.256 0.808 RESID 14 (T): 3.604 -0.072 -1.242 -0.205 -0.006 0.351 RESID 15 (L): -2.064 0.104 -1.011 -1.234 1.582 0.316 RESID 16 (E): -0.588 0.362 0.122 -1.094 -1.435 -0.356 RESID 17 (V): -4.722 0.282 -0.115 -1.815 1.172 1.164 RESID 18 (E): -1.618 0.409 ----- -1.338 -1.983 -0.014 RESID 19 (P): ----- 0.114 -2.565 -1.103 -0.848 ----- RESID 20 (S): -5.379 0.243 0.090 -2.892 0.158 -1.292 RESID 21 (D): -0.866 0.219 0.423 0.551 -0.737 0.287 RESID 22 (T): -5.472 0.558 0.511 -1.839 -0.219 0.367 RESID 23 (I): 0.772 -0.079 ----- -0.661 -2.116 0.415 RESID 24 (E): ----- 0.142 0.261 0.306 -1.286 ----- RESID 25 (N): 4.042 0.105 0.572 -0.771 -0.616 0.363 RESID 26 (V): 2.165 -0.036 -0.366 0.270 -0.770 0.856 RESID 27 (K): -0.087 0.640 1.447 -0.917 1.024 0.415 RESID 28 (A): 2.117 0.090 1.498 0.286 -1.381 0.429 RESID 29 (K): 2.956 -0.010 1.146 0.893 -0.223 0.260 RESID 30 (I): -0.025 -0.107 2.528 0.440 -1.396 0.372 RESID 31 (Q): 7.750 0.079 1.727 0.858 -0.960 0.590 RESID 32 (D): 0.760 -0.142 -0.152 0.680 -0.570 0.350 RESID 33 (K): -4.508 -0.112 0.468 0.075 -0.087 -0.771 RESID 34 (T): -2.595 0.354 -0.131 -0.299 1.322 0.180 RESID 35 (G): 1.468 ----- -0.004 -1.219 ----- 0.818 RESID 36 (L): 3.750 0.206 ----- -0.848 0.912 -0.110 RESID 37 (P): ----- -0.085 ----- -0.146 -0.313 ----- RESID 38 (P): ----- -0.224 1.472 0.417 0.565 ----- RESID 39 (D): 0.200 0.001 -0.263 -0.560 -0.771 -0.065 RESID 40 (Q): -1.525 0.117 -1.437 -1.249 -1.338 0.117 RESID 41 (Q): -1.585 0.366 0.548 -1.582 2.858 -0.155 RESID 42 (R): -1.561 0.044 -0.236 -0.492 -1.405 -0.113 RESID 43 (L): -0.571 0.268 -0.252 -0.752 -0.498 0.235 RESID 44 (I): 0.538 0.195 1.362 -2.152 -1.259 1.124 RESID 45 (F): -2.747 0.374 -0.478 0.263 -0.358 -0.043 RESID 46 (A): 4.383 0.112 0.405 -1.365 -1.113 0.368 RESID 47 (G): -1.071 ----- -1.236 -0.240 ----- -0.381 RESID 48 (K): -0.020 0.381 -1.256 -2.533 0.389 0.038 RESID 49 (Q): 0.171 -0.140 -0.005 -0.060 -1.595 0.168 RESID 50 (L): -0.582 0.149 0.386 -0.945 -1.439 0.558 RESID 51 (E): 1.757 0.120 0.518 0.492 -2.938 -0.493 RESID 52 (D): -2.448 -0.108 ----- 0.032 -1.003 -0.332 RESID 53 (G): ----- ----- 0.624 -0.640 ----- ----- RESID 54 (R): 0.441 0.076 0.111 -0.856 -1.548 -0.223 RESID 55 (T): -2.464 0.611 0.541 -0.853 0.735 0.738 RESID 56 (L): -2.946 -0.043 2.040 0.012 -1.752 -0.283 RESID 57 (S): 1.438 0.157 2.538 0.120 -0.845 0.118 RESID 58 (D): 3.113 -0.170 0.098 0.760 -0.994 0.279 RESID 59 (Y): -0.974 0.261 -1.027 -1.341 1.284 0.134 RESID 60 (N): 2.739 0.081 -0.355 -0.860 0.475 0.389 RESID 61 (I): -1.707 -0.024 -0.931 -0.703 -1.020 -0.466 RESID 62 (Q): -1.181 0.031 0.049 -0.902 0.393 -0.448 RESID 63 (K): 1.066 -0.269 -0.954 1.309 -1.343 0.289 RESID 64 (E): -2.604 0.973 -0.333 0.952 -2.571 1.326 RESID 65 (S): 0.691 0.298 -2.572 0.512 0.907 0.495 RESID 66 (T): -5.313 0.602 -0.890 -1.063 0.138 0.267 RESID 67 (L): 1.207 0.487 -1.296 0.089 0.190 1.747 RESID 68 (H): 4.157 0.504 -0.494 0.057 -0.166 1.060 RESID 69 (I): -5.644 0.603 -0.591 -2.574 1.759 0.068 RESID 70 (V): -1.588 0.041 -0.284 -1.141 1.242 0.741 RESID 71 (W): -4.403 0.217 1.481 -1.762 -0.800 0.027 RESID 72 (R): -2.323 0.262 0.294 -0.335 -1.085 0.066 RESID 73 (L): -1.584 -0.155 0.197 0.469 -0.850 -0.230 RESID 74 (R): 0.008 -0.048 0.578 -0.614 -1.142 -0.285 RESID 75 (G): 0.249 ----- 0.315 -0.990 ----- -0.325 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 67 Average Difference: 0.252 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 80 Average Difference: -0.192 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 67 Average Difference: 0.007 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 74 Average Difference: 0.512 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 68 Average Difference: 0.528 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 67 Average Difference: -0.241 +/- 0.516 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 121.379 -0.265 RESID 2 (Q): HA 5.364 5.364 5.149 0.215 RESID 2 (Q): C 175.892 175.892 175.880 0.012 RESID 2 (Q): CA 53.828 53.828 54.575 -0.747 RESID 2 (Q): CB 29.948 29.948 31.437 -1.489 RESID 2 (Q): H 8.384 8.384 8.366 0.018 RESID 3 (I): N 114.990 114.990 112.685 2.305 RESID 3 (I): HA 4.310 4.310 4.256 0.054 RESID 3 (I): C 172.645 172.645 173.736 -1.091 RESID 3 (I): CA 58.775 58.775 59.976 -1.201 RESID 3 (I): CB 41.364 41.364 41.337 0.027 RESID 3 (I): H 8.392 8.392 7.796 0.596 RESID 4 (F): N 118.863 118.863 122.763 -3.900 RESID 4 (F): HA 5.548 5.548 5.058 0.490 RESID 4 (F): C 175.076 175.076 176.106 -1.030 RESID 4 (F): CA 55.060 55.060 54.054 1.006 RESID 4 (F): CB 40.410 40.410 38.394 2.017 RESID 4 (F): H 8.731 8.731 7.871 0.860 RESID 5 (V): N 119.550 119.550 119.595 -0.045 RESID 5 (V): HA 5.055 5.055 4.244 0.811 RESID 5 (V): C 174.974 174.974 175.159 -0.185 RESID 5 (V): CA 59.904 59.904 61.459 -1.555 RESID 5 (V): CB 33.375 33.375 31.994 1.381 RESID 5 (V): H 9.155 9.155 8.187 0.968 RESID 6 (K): N 129.015 129.015 127.725 1.290 RESID 6 (K): HA 4.977 4.977 4.406 0.571 RESID 6 (K): C 176.045 176.045 176.638 -0.593 RESID 6 (K): CA 54.697 54.697 55.730 -1.033 RESID 6 (K): CB 34.391 34.391 32.440 1.951 RESID 6 (K): H 9.078 9.078 8.410 0.668 RESID 7 (G): N 111.500 111.500 112.997 -1.497 RESID 7 (G): C 175.552 175.552 175.029 0.523 RESID 7 (G): CA 43.924 43.924 44.038 -0.114 RESID 7 (G): H 8.649 8.649 7.970 0.679 RESID 8 (L): N 120.313 120.313 120.142 0.171 RESID 8 (L): HA 4.303 4.303 4.179 0.124 RESID 8 (L): CA 56.498 56.498 57.441 -0.943 RESID 8 (L): CB 41.779 41.779 41.958 -0.179 RESID 8 (L): H 8.562 8.562 8.552 0.010 RESID 9 (T): HA 4.564 4.564 4.222 0.342 RESID 9 (T): C 175.093 175.093 175.398 -0.305 RESID 9 (T): CA 60.451 60.451 63.677 -3.226 RESID 9 (T): CB 69.020 69.020 69.172 -0.152 RESID 10 (G): N 109.154 109.154 107.852 1.302 RESID 10 (G): C 174.039 174.039 173.844 0.195 RESID 10 (G): CA 44.836 44.836 44.580 0.256 RESID 10 (G): H 8.123 8.123 7.877 0.246 RESID 11 (K): N 120.968 120.968 124.061 -3.093 RESID 11 (K): HA 4.800 4.800 4.356 0.444 RESID 11 (K): CA 55.640 55.640 56.256 -0.616 RESID 11 (K): CB 32.390 32.390 32.727 -0.337 RESID 11 (K): H 8.021 8.021 8.048 -0.027 RESID 12 (T): HA 5.006 5.006 5.149 -0.143 RESID 12 (T): C 174.362 174.362 174.949 -0.587 RESID 12 (T): CA 61.969 61.969 61.111 0.858 RESID 12 (T): CB 61.769 61.769 70.014 -8.245 RESID 13 (T): N 124.317 124.317 117.830 6.487 RESID 13 (T): HA 4.721 4.721 4.653 0.068 RESID 13 (T): C 173.104 173.104 173.551 -0.447 RESID 13 (T): CA 61.786 61.786 62.068 -0.282 RESID 13 (T): CB 70.179 70.179 72.388 -2.209 RESID 13 (T): H 9.028 9.028 8.240 0.788 RESID 14 (T): N 122.168 122.168 119.541 2.627 RESID 14 (T): HA 5.055 5.055 5.024 0.031 RESID 14 (T): C 173.274 173.274 174.760 -1.486 RESID 14 (T): CA 61.284 61.284 61.613 -0.329 RESID 14 (T): CB 69.510 69.510 68.563 0.947 RESID 14 (T): H 8.731 8.731 8.461 0.270 RESID 15 (L): N 125.117 125.117 128.483 -3.366 RESID 15 (L): HA 4.772 4.772 4.448 0.324 RESID 15 (L): C 174.702 174.702 176.455 -1.753 RESID 15 (L): CA 52.451 52.451 54.246 -1.795 RESID 15 (L): CB 46.271 46.271 43.039 3.232 RESID 15 (L): H 8.912 8.912 8.252 0.660 RESID 16 (E): N 122.278 122.278 125.340 -3.062 RESID 16 (E): HA 4.994 4.994 4.409 0.585 RESID 16 (E): C 175.926 175.926 175.431 0.495 RESID 16 (E): CA 55.060 55.060 56.503 -1.443 RESID 16 (E): CB 28.484 28.484 29.750 -1.266 RESID 16 (E): H 8.224 8.224 8.665 -0.441 RESID 17 (V): N 116.959 116.959 120.461 -3.502 RESID 17 (V): HA 4.776 4.776 4.455 0.321 RESID 17 (V): C 173.767 173.767 174.276 -0.509 RESID 17 (V): CA 58.205 58.205 59.962 -1.757 RESID 17 (V): CB 35.869 35.869 34.895 0.974 RESID 17 (V): H 8.881 8.881 7.851 1.030 RESID 18 (E): N 118.016 118.016 119.761 -1.745 RESID 18 (E): HA 5.062 5.062 4.698 0.364 RESID 18 (E): CA 52.483 52.483 52.874 -0.391 RESID 18 (E): CB 30.593 30.593 32.553 -1.960 RESID 18 (E): H 8.492 8.492 8.383 0.109 RESID 19 (P): HA 4.182 4.182 4.071 0.111 RESID 19 (P): C 175.297 175.297 178.186 -2.889 RESID 19 (P): CA 64.890 64.890 66.215 -1.325 RESID 19 (P): CB 31.116 31.116 32.082 -0.966 RESID 20 (S): N 103.828 103.828 111.783 -7.955 RESID 20 (S): HA 4.437 4.437 4.210 0.227 RESID 20 (S): C 174.447 174.447 174.901 -0.454 RESID 20 (S): CA 56.743 56.743 60.096 -3.353 RESID 20 (S): CB 62.880 62.880 63.092 -0.212 RESID 20 (S): H 7.103 7.103 8.350 -1.247 RESID 21 (D): N 123.913 123.913 122.622 1.291 RESID 21 (D): HA 4.738 4.738 4.588 0.150 RESID 21 (D): C 176.402 176.402 175.635 0.767 RESID 21 (D): CA 55.390 55.390 54.731 0.659 RESID 21 (D): CB 40.370 40.370 41.862 -1.492 RESID 21 (D): H 8.045 8.045 7.842 0.203 RESID 22 (T): N 109.500 109.500 115.342 -5.842 RESID 22 (T): HA 4.938 4.938 4.468 0.470 RESID 22 (T): C 176.555 176.555 176.179 0.376 RESID 22 (T): CA 59.079 59.079 60.559 -1.480 RESID 22 (T): CB 70.433 70.433 71.043 -0.610 RESID 22 (T): H 7.967 7.967 7.928 0.039 RESID 23 (I): N 121.579 121.579 120.972 0.607 RESID 23 (I): HA 3.692 3.692 3.801 -0.109 RESID 23 (I): CA 61.819 61.819 62.643 -0.824 RESID 23 (I): CB 33.920 33.920 35.963 -2.043 RESID 23 (I): H 8.628 8.628 8.164 0.464 RESID 24 (E): HA 3.954 3.954 3.874 0.080 RESID 24 (E): C 179.002 179.002 178.730 0.272 RESID 24 (E): CA 60.330 60.330 59.725 0.605 RESID 24 (E): CB 27.940 27.940 29.147 -1.207 RESID 25 (N): N 121.468 121.468 117.447 4.021 RESID 25 (N): HA 4.620 4.620 4.511 0.109 RESID 25 (N): C 178.322 178.322 177.638 0.684 RESID 25 (N): CA 55.244 55.244 56.114 -0.869 RESID 25 (N): CB 37.760 37.760 38.570 -0.810 RESID 25 (N): H 7.953 7.953 7.577 0.376 RESID 26 (V): N 122.536 122.536 120.854 1.682 RESID 26 (V): HA 3.484 3.484 3.425 0.059 RESID 26 (V): C 177.812 177.812 178.067 -0.255 RESID 26 (V): CA 67.046 67.046 67.029 0.016 RESID 26 (V): CB 30.300 30.300 31.580 -1.280 RESID 26 (V): H 8.312 8.312 7.552 0.760 RESID 27 (K): N 119.303 119.303 119.034 0.269 RESID 27 (K): HA 4.587 4.587 3.967 0.620 RESID 27 (K): C 180.277 180.277 178.727 1.550 RESID 27 (K): CA 58.883 58.883 59.691 -0.808 RESID 27 (K): CB 33.103 33.103 32.123 0.980 RESID 27 (K): H 8.742 8.742 8.346 0.396 RESID 28 (A): N 123.505 123.505 122.749 0.756 RESID 28 (A): HA 4.230 4.230 4.108 0.122 RESID 28 (A): C 180.215 180.215 179.251 0.964 RESID 28 (A): CA 54.840 54.840 54.826 0.014 RESID 28 (A): CB 17.096 17.096 18.348 -1.252 RESID 28 (A): H 7.877 7.877 7.669 0.208 RESID 29 (K): N 120.598 120.598 117.661 2.937 RESID 29 (K): HA 4.250 4.250 4.063 0.187 RESID 29 (K): C 180.229 180.229 179.115 1.114 RESID 29 (K): CA 59.142 59.142 58.837 0.305 RESID 29 (K): CB 32.520 32.520 32.322 0.198 RESID 29 (K): H 7.927 7.927 7.916 0.011 RESID 30 (I): N 121.068 121.068 120.485 0.583 RESID 30 (I): HA 3.580 3.580 3.678 -0.098 RESID 30 (I): C 180.286 180.286 177.470 2.816 RESID 30 (I): CA 65.377 65.377 65.077 0.300 RESID 30 (I): CB 36.440 36.440 38.006 -1.566 RESID 30 (I): H 8.614 8.614 7.889 0.725 RESID 31 (Q): N 126.930 126.930 118.854 8.076 RESID 31 (Q): HA 3.997 3.997 3.909 0.088 RESID 31 (Q): C 178.844 178.844 177.121 1.723 RESID 31 (Q): CA 59.186 59.186 58.513 0.673 RESID 31 (Q): CB 27.100 27.100 28.219 -1.119 RESID 31 (Q): H 8.756 8.756 8.548 0.208 RESID 32 (D): N 120.549 120.549 118.970 1.579 RESID 32 (D): HA 4.414 4.414 4.623 -0.209 RESID 32 (D): C 177.501 177.501 177.567 -0.066 RESID 32 (D): CA 57.031 57.031 56.062 0.969 RESID 32 (D): CB 40.370 40.370 40.934 -0.564 RESID 32 (D): H 8.033 8.033 7.575 0.458 RESID 33 (K): N 113.834 113.834 118.722 -4.888 RESID 33 (K): HA 4.333 4.333 4.315 0.018 RESID 33 (K): C 178.038 178.038 178.054 -0.016 RESID 33 (K): CA 56.860 56.860 58.089 -1.229 RESID 33 (K): CB 33.360 33.360 33.432 -0.072 RESID 33 (K): H 7.386 7.386 7.825 -0.439 RESID 34 (T): N 106.465 106.465 108.913 -2.448 RESID 34 (T): HA 4.718 4.718 4.339 0.379 RESID 34 (T): C 175.819 175.819 176.103 -0.284 RESID 34 (T): CA 62.179 62.179 62.458 -0.279 RESID 34 (T): CB 72.477 72.477 70.848 1.629 RESID 34 (T): H 8.263 8.263 8.339 -0.076 RESID 35 (G): N 112.744 112.744 111.324 1.420 RESID 35 (G): C 174.166 174.166 174.229 -0.063 RESID 35 (G): CA 44.606 44.606 45.408 -0.803 RESID 35 (G): H 8.810 8.810 7.915 0.895 RESID 36 (L): N 125.200 125.200 122.685 2.515 RESID 36 (L): HA 4.535 4.535 4.495 0.040 RESID 36 (L): CA 52.084 52.084 51.987 0.097 RESID 36 (L): CB 42.445 42.445 41.820 0.625 RESID 36 (L): H 7.614 7.614 7.338 0.276 RESID 37 (P): HA 4.664 4.664 4.680 -0.016 RESID 37 (P): CA 60.900 60.900 61.045 -0.145 RESID 37 (P): CB 30.870 30.870 31.061 -0.191 RESID 38 (P): HA 4.150 4.150 4.423 -0.273 RESID 38 (P): C 178.123 178.123 177.199 0.924 RESID 38 (P): CA 65.601 65.601 65.347 0.254 RESID 38 (P): CB 32.400 32.400 31.763 0.637 RESID 39 (D): N 113.380 113.380 116.030 -2.650 RESID 39 (D): HA 4.477 4.477 4.559 -0.082 RESID 39 (D): C 176.823 176.823 177.114 -0.291 RESID 39 (D): CA 55.050 55.050 55.646 -0.596 RESID 39 (D): CB 39.150 39.150 40.123 -0.973 RESID 39 (D): H 8.518 8.518 8.733 -0.215 RESID 40 (Q): N 116.933 116.933 118.201 -1.268 RESID 40 (Q): HA 4.545 4.545 4.536 0.009 RESID 40 (Q): C 174.900 174.900 177.152 -2.252 RESID 40 (Q): CA 54.940 54.940 56.283 -1.343 RESID 40 (Q): CB 29.160 29.160 30.236 -1.076 RESID 40 (Q): H 7.864 7.864 7.605 0.259 RESID 41 (Q): N 118.389 118.389 120.206 -1.817 RESID 41 (Q): HA 4.381 4.381 4.080 0.301 RESID 41 (Q): C 175.848 175.848 175.353 0.495 RESID 41 (Q): CA 55.276 55.276 57.246 -1.970 RESID 41 (Q): CB 30.840 30.840 29.218 1.622 RESID 41 (Q): H 7.446 7.446 7.800 -0.354 RESID 42 (R): N 123.499 123.499 121.482 2.017 RESID 42 (R): HA 4.561 4.561 4.571 -0.010 RESID 42 (R): C 173.812 173.812 173.940 -0.128 RESID 42 (R): CA 54.933 54.933 55.339 -0.406 RESID 42 (R): CB 30.807 30.807 33.076 -2.269 RESID 42 (R): H 8.408 8.408 8.365 0.043 RESID 43 (L): N 124.567 124.567 126.959 -2.392 RESID 43 (L): HA 5.361 5.361 5.108 0.253 RESID 43 (L): C 175.353 175.353 175.468 -0.115 RESID 43 (L): CA 52.573 52.573 53.598 -1.025 RESID 43 (L): CB 44.714 44.714 44.246 0.468 RESID 43 (L): H 8.859 8.859 8.801 0.058 RESID 44 (I): N 122.662 122.662 121.935 0.727 RESID 44 (I): HA 5.000 5.000 4.959 0.041 RESID 44 (I): C 175.579 175.579 174.407 1.172 RESID 44 (I): CA 58.310 58.310 60.274 -1.964 RESID 44 (I): CB 40.528 40.528 41.993 -1.465 RESID 44 (I): H 9.206 9.206 8.143 1.063 RESID 45 (F): N 124.709 124.709 127.571 -2.862 RESID 45 (F): HA 5.238 5.238 5.014 0.224 RESID 45 (F): C 174.561 174.561 175.155 -0.594 RESID 45 (F): CA 55.849 55.849 55.815 0.034 RESID 45 (F): CB 42.890 42.890 42.661 0.229 RESID 45 (F): H 8.828 8.828 8.807 0.021 RESID 46 (A): N 132.860 132.860 128.645 4.215 RESID 46 (A): HA 3.751 3.751 3.608 0.143 RESID 46 (A): C 177.247 177.247 176.770 0.477 RESID 46 (A): CA 51.858 51.858 53.213 -1.355 RESID 46 (A): CB 15.885 15.885 17.041 -1.156 RESID 46 (A): H 9.010 9.010 9.090 -0.080 RESID 47 (G): N 102.630 102.630 102.936 -0.306 RESID 47 (G): C 173.643 173.643 174.943 -1.300 RESID 47 (G): CA 44.703 44.703 44.788 -0.085 RESID 47 (G): H 8.089 8.089 8.349 -0.260 RESID 48 (K): N 122.237 122.237 122.439 -0.202 RESID 48 (K): HA 4.667 4.667 4.315 0.352 RESID 48 (K): C 174.519 174.519 175.780 -1.261 RESID 48 (K): CA 54.001 54.001 56.433 -2.432 RESID 48 (K): CB 33.550 33.550 33.181 0.369 RESID 48 (K): H 8.028 8.028 7.901 0.127 RESID 49 (Q): N 123.092 123.092 123.559 -0.467 RESID 49 (Q): HA 4.497 4.497 4.473 0.024 RESID 49 (Q): C 175.635 175.635 175.621 0.014 RESID 49 (Q): CA 55.390 55.390 55.580 -0.190 RESID 49 (Q): CB 28.407 28.407 29.708 -1.301 RESID 49 (Q): H 8.643 8.643 8.516 0.127 RESID 50 (L): N 125.507 125.507 129.096 -3.589 RESID 50 (L): HA 4.153 4.153 4.156 -0.003 RESID 50 (L): C 176.611 176.611 175.741 0.870 RESID 50 (L): CA 53.571 53.571 54.343 -0.772 RESID 50 (L): CB 40.803 40.803 42.120 -1.317 RESID 50 (L): H 8.544 8.544 8.150 0.394 RESID 51 (E): N 123.223 123.223 121.138 2.085 RESID 51 (E): HA 4.609 4.609 4.618 -0.009 RESID 51 (E): C 175.226 175.226 175.022 0.204 RESID 51 (E): CA 55.480 55.480 55.163 0.317 RESID 51 (E): CB 31.300 31.300 33.412 -2.112 RESID 51 (E): H 8.410 8.410 8.655 -0.245 RESID 52 (D): N 120.438 120.438 121.303 -0.865 RESID 52 (D): HA 4.433 4.433 4.395 0.038 RESID 52 (D): CA 55.992 55.992 55.861 0.132 RESID 52 (D): CB 40.080 40.080 41.294 -1.214 RESID 52 (D): H 8.202 8.202 8.531 -0.329 RESID 53 (G): C 174.703 174.703 174.011 0.692 RESID 53 (G): CA 44.809 44.809 45.206 -0.397 RESID 54 (R): N 119.424 119.424 119.426 -0.002 RESID 54 (R): HA 4.796 4.796 4.771 0.025 RESID 54 (R): C 175.226 175.226 174.657 0.569 RESID 54 (R): CA 53.567 53.567 54.319 -0.752 RESID 54 (R): CB 31.960 31.960 33.204 -1.244 RESID 54 (R): H 7.485 7.485 7.641 -0.156 RESID 55 (T): N 109.146 109.146 112.267 -3.121 RESID 55 (T): HA 5.330 5.330 4.732 0.598 RESID 55 (T): C 176.484 176.484 175.692 0.792 RESID 55 (T): CA 59.151 59.151 59.972 -0.821 RESID 55 (T): CB 71.868 71.868 71.787 0.080 RESID 55 (T): H 8.915 8.915 8.233 0.682 RESID 56 (L): N 117.771 117.771 120.815 -3.044 RESID 56 (L): HA 4.124 4.124 4.157 -0.033 RESID 56 (L): C 180.611 180.611 178.756 1.855 RESID 56 (L): CA 57.975 57.975 58.311 -0.336 RESID 56 (L): CB 39.776 39.776 41.522 -1.746 RESID 56 (L): H 8.192 8.192 8.565 -0.373 RESID 57 (S): N 113.230 113.230 112.405 0.825 RESID 57 (S): HA 4.323 4.323 4.144 0.179 RESID 57 (S): C 178.166 178.166 175.130 3.036 RESID 57 (S): CA 60.523 60.523 60.804 -0.281 RESID 57 (S): CB 61.940 61.940 62.833 -0.893 RESID 57 (S): H 8.423 8.423 8.208 0.215 RESID 58 (D): N 124.565 124.565 121.704 2.861 RESID 58 (D): HA 4.342 4.342 4.465 -0.123 RESID 58 (D): C 177.303 177.303 176.929 0.374 RESID 58 (D): CA 56.860 56.860 55.697 1.163 RESID 58 (D): CB 39.787 39.787 40.917 -1.130 RESID 58 (D): H 7.945 7.945 7.669 0.276 RESID 59 (Y): N 115.843 115.843 117.269 -1.426 RESID 59 (Y): HA 4.696 4.696 4.480 0.216 RESID 59 (Y): C 174.590 174.590 175.355 -0.765 RESID 59 (Y): CA 57.745 57.745 58.795 -1.050 RESID 59 (Y): CB 39.430 39.430 38.504 0.926 RESID 59 (Y): H 7.311 7.311 7.274 0.037 RESID 60 (N): N 115.827 115.827 113.231 2.596 RESID 60 (N): HA 4.407 4.407 4.297 0.110 RESID 60 (N): C 174.165 174.165 174.538 -0.373 RESID 60 (N): CA 53.583 53.583 54.103 -0.520 RESID 60 (N): CB 36.726 36.726 37.025 -0.299 RESID 60 (N): H 8.161 8.161 7.701 0.460 RESID 61 (I): N 118.960 118.960 120.225 -1.265 RESID 61 (I): HA 3.403 3.403 3.481 -0.078 RESID 61 (I): C 174.378 174.378 175.345 -0.967 RESID 61 (I): CA 61.926 61.926 62.618 -0.692 RESID 61 (I): CB 36.259 36.259 37.425 -1.167 RESID 61 (I): H 7.211 7.211 7.594 -0.383 RESID 62 (Q): N 124.901 124.901 125.153 -0.252 RESID 62 (Q): HA 4.588 4.588 4.576 0.012 RESID 62 (Q): C 175.611 175.611 175.476 0.135 RESID 62 (Q): CA 53.110 53.110 53.728 -0.618 RESID 62 (Q): CB 31.093 31.093 31.372 -0.279 RESID 62 (Q): H 7.665 7.665 7.825 -0.160 RESID 63 (K): N 120.318 120.318 119.795 0.523 RESID 63 (K): HA 4.034 4.034 4.132 -0.098 RESID 63 (K): C 175.880 175.880 176.847 -0.967 RESID 63 (K): CA 57.460 57.460 56.728 0.732 RESID 63 (K): CB 31.860 31.860 32.891 -1.031 RESID 63 (K): H 8.473 8.473 8.352 0.121 RESID 64 (E): N 114.842 114.842 117.881 -3.039 RESID 64 (E): HA 3.426 3.426 2.441 0.985 RESID 64 (E): C 175.202 175.202 175.675 -0.473 RESID 64 (E): CA 57.814 57.814 56.935 0.879 RESID 64 (E): CB 25.451 25.451 27.444 -1.993 RESID 64 (E): H 9.299 9.299 8.213 1.086 RESID 65 (S): N 115.119 115.119 114.183 0.936 RESID 65 (S): HA 4.712 4.712 4.441 0.271 RESID 65 (S): C 171.974 171.974 174.073 -2.099 RESID 65 (S): CA 60.390 60.390 59.182 1.208 RESID 65 (S): CB 64.259 64.259 63.720 0.539 RESID 65 (S): H 7.778 7.778 7.222 0.556 RESID 66 (T): N 117.698 117.698 122.653 -4.955 RESID 66 (T): HA 5.342 5.342 4.748 0.594 RESID 66 (T): C 173.567 173.567 174.643 -1.076 RESID 66 (T): CA 61.850 61.850 62.833 -0.983 RESID 66 (T): CB 69.772 69.772 69.170 0.602 RESID 66 (T): H 8.764 8.764 8.612 0.152 RESID 67 (L): N 127.655 127.655 127.061 0.594 RESID 67 (L): HA 5.142 5.142 4.767 0.375 RESID 67 (L): C 175.119 175.119 176.456 -1.337 RESID 67 (L): CA 53.220 53.220 53.252 -0.032 RESID 67 (L): CB 43.799 43.799 43.248 0.551 RESID 67 (L): H 9.400 9.400 7.741 1.659 RESID 68 (H): N 120.510 120.510 114.969 5.541 RESID 68 (H): HA 5.423 5.423 4.931 0.492 RESID 68 (H): C 174.246 174.246 174.182 0.064 RESID 68 (H): CA 55.082 55.082 55.687 -0.605 RESID 68 (H): CB 32.310 32.310 31.658 0.652 RESID 68 (H): H 9.128 9.128 8.203 0.925 RESID 69 (I): N 120.349 120.349 126.062 -5.713 RESID 69 (I): HA 5.173 5.173 4.802 0.371 RESID 69 (I): C 174.800 174.800 175.627 -0.827 RESID 69 (I): CA 58.474 58.474 60.832 -2.358 RESID 69 (I): CB 40.092 40.092 38.475 1.617 RESID 69 (I): H 8.369 8.369 8.097 0.272 RESID 70 (V): N 126.551 126.551 127.927 -1.376 RESID 70 (V): HA 4.367 4.367 4.293 0.074 RESID 70 (V): C 174.467 174.467 174.589 -0.122 RESID 70 (V): CA 60.299 60.299 61.452 -1.153 RESID 70 (V): CB 33.550 33.550 33.193 0.357 RESID 70 (V): H 8.944 8.944 7.969 0.975 RESID 71 (W): N 125.438 125.438 130.117 -4.679 RESID 71 (W): HA 5.108 5.108 4.890 0.218 RESID 71 (W): C 175.797 175.797 174.440 1.357 RESID 71 (W): CA 55.745 55.745 56.498 -0.753 RESID 71 (W): CB 30.099 30.099 31.544 -1.445 RESID 71 (W): H 8.425 8.425 8.373 0.052 RESID 72 (R): N 125.700 125.700 128.700 -3.000 RESID 72 (R): HA 4.283 4.283 3.895 0.388 RESID 72 (R): C 174.661 174.661 174.075 0.586 RESID 72 (R): CA 55.057 55.057 55.990 -0.933 RESID 72 (R): CB 30.560 30.560 32.142 -1.582 RESID 72 (R): H 8.261 8.261 8.508 -0.247 RESID 73 (L): N 123.370 123.370 125.885 -2.515 RESID 73 (L): HA 4.220 4.220 4.342 -0.122 RESID 73 (L): C 177.072 177.072 176.685 0.387 RESID 73 (L): CA 54.630 54.630 54.208 0.422 RESID 73 (L): CB 41.642 41.642 42.040 -0.398 RESID 73 (L): H 7.901 7.901 8.258 -0.357 RESID 74 (R): N 121.200 121.200 124.319 -3.119 RESID 74 (R): HA 4.287 4.287 4.507 -0.220 RESID 74 (R): C 176.609 176.609 176.036 0.573 RESID 74 (R): CA 55.770 55.770 56.088 -0.318 RESID 74 (R): CB 29.900 29.900 31.071 -1.171 RESID 74 (R): H 8.211 8.211 8.677 -0.466 RESID 75 (G): N 110.833 110.833 110.736 0.097 RESID 75 (G): C 173.520 173.520 173.618 -0.098 RESID 75 (G): CA 44.581 44.581 44.545 0.036 RESID 75 (G): H 8.434 8.434 8.491 -0.057 N HA C CA CB H RESID 3 (I): 2.305 0.054 -1.091 -1.201 0.027 0.596 RESID 4 (F): -3.900 0.490 -1.030 1.006 2.017 0.860 RESID 5 (V): -0.045 0.811 -0.185 -1.555 1.381 0.968 RESID 6 (K): 1.290 0.571 -0.593 -1.033 1.951 0.668 RESID 7 (G): -1.497 ----- 0.523 -0.114 ----- 0.679 RESID 8 (L): 0.171 0.124 ----- -0.943 -0.179 0.010 RESID 9 (T): ----- 0.342 -0.305 -3.226 -0.152 ----- RESID 10 (G): 1.302 ----- 0.195 0.256 ----- 0.246 RESID 11 (K): -3.093 0.444 ----- -0.616 -0.337 -0.027 RESID 12 (T): ----- -0.143 -0.587 0.858 -8.245 ----- RESID 13 (T): 6.487 0.068 -0.447 -0.282 -2.209 0.788 RESID 14 (T): 2.627 0.031 -1.486 -0.329 0.947 0.270 RESID 15 (L): -3.366 0.324 -1.753 -1.795 3.232 0.660 RESID 16 (E): -3.062 0.585 0.495 -1.443 -1.266 -0.441 RESID 17 (V): -3.502 0.321 -0.509 -1.757 0.974 1.030 RESID 18 (E): -1.745 0.364 ----- -0.391 -1.960 0.109 RESID 19 (P): ----- 0.111 -2.889 -1.325 -0.966 ----- RESID 20 (S): -7.955 0.227 -0.454 -3.353 -0.212 -1.247 RESID 21 (D): 1.291 0.150 0.767 0.659 -1.492 0.203 RESID 22 (T): -5.842 0.470 0.376 -1.480 -0.610 0.039 RESID 23 (I): 0.607 -0.109 ----- -0.824 -2.043 0.464 RESID 24 (E): ----- 0.080 0.272 0.605 -1.207 ----- RESID 25 (N): 4.021 0.109 0.684 -0.869 -0.810 0.376 RESID 26 (V): 1.682 0.059 -0.255 0.016 -1.280 0.760 RESID 27 (K): 0.269 0.620 1.550 -0.808 0.980 0.396 RESID 28 (A): 0.756 0.122 0.964 0.014 -1.252 0.208 RESID 29 (K): 2.937 0.187 1.114 0.305 0.198 0.011 RESID 30 (I): 0.583 -0.098 2.816 0.300 -1.566 0.725 RESID 31 (Q): 8.076 0.088 1.723 0.673 -1.119 0.208 RESID 32 (D): 1.579 -0.209 -0.066 0.969 -0.564 0.458 RESID 33 (K): -4.888 0.018 -0.016 -1.229 -0.072 -0.439 RESID 34 (T): -2.448 0.379 -0.284 -0.279 1.629 -0.076 RESID 35 (G): 1.420 ----- -0.063 -0.803 ----- 0.895 RESID 36 (L): 2.515 0.040 ----- 0.097 0.625 0.276 RESID 37 (P): ----- -0.016 ----- -0.145 -0.191 ----- RESID 38 (P): ----- -0.273 0.924 0.254 0.637 ----- RESID 39 (D): -2.650 -0.082 -0.291 -0.596 -0.973 -0.215 RESID 40 (Q): -1.268 0.009 -2.252 -1.343 -1.076 0.259 RESID 41 (Q): -1.817 0.301 0.495 -1.970 1.622 -0.354 RESID 42 (R): 2.017 -0.010 -0.128 -0.406 -2.269 0.043 RESID 43 (L): -2.392 0.253 -0.115 -1.025 0.468 0.058 RESID 44 (I): 0.727 0.041 1.172 -1.964 -1.465 1.063 RESID 45 (F): -2.862 0.224 -0.594 0.034 0.229 0.021 RESID 46 (A): 4.215 0.143 0.477 -1.355 -1.156 -0.080 RESID 47 (G): -0.306 ----- -1.300 -0.085 ----- -0.260 RESID 48 (K): -0.202 0.352 -1.261 -2.432 0.369 0.127 RESID 49 (Q): -0.467 0.024 0.014 -0.190 -1.301 0.127 RESID 50 (L): -3.589 -0.003 0.870 -0.772 -1.317 0.394 RESID 51 (E): 2.085 -0.009 0.204 0.317 -2.112 -0.245 RESID 52 (D): -0.865 0.038 ----- 0.132 -1.214 -0.329 RESID 53 (G): ----- ----- 0.692 -0.397 ----- ----- RESID 54 (R): -0.002 0.025 0.569 -0.752 -1.244 -0.156 RESID 55 (T): -3.121 0.598 0.792 -0.821 0.080 0.682 RESID 56 (L): -3.044 -0.033 1.855 -0.336 -1.746 -0.373 RESID 57 (S): 0.825 0.179 3.036 -0.281 -0.893 0.215 RESID 58 (D): 2.861 -0.123 0.374 1.163 -1.130 0.276 RESID 59 (Y): -1.426 0.216 -0.765 -1.050 0.926 0.037 RESID 60 (N): 2.596 0.110 -0.373 -0.520 -0.299 0.460 RESID 61 (I): -1.265 -0.078 -0.967 -0.692 -1.167 -0.383 RESID 62 (Q): -0.252 0.012 0.135 -0.618 -0.279 -0.160 RESID 63 (K): 0.523 -0.098 -0.967 0.732 -1.031 0.121 RESID 64 (E): -3.039 0.985 -0.473 0.879 -1.993 1.086 RESID 65 (S): 0.936 0.271 -2.099 1.208 0.539 0.556 RESID 66 (T): -4.955 0.594 -1.076 -0.983 0.602 0.152 RESID 67 (L): 0.594 0.375 -1.337 -0.032 0.551 1.659 RESID 68 (H): 5.541 0.492 0.064 -0.605 0.652 0.925 RESID 69 (I): -5.713 0.371 -0.827 -2.358 1.617 0.272 RESID 70 (V): -1.376 0.074 -0.122 -1.153 0.357 0.975 RESID 71 (W): -4.679 0.218 1.357 -0.753 -1.445 0.052 RESID 72 (R): -3.000 0.388 0.586 -0.933 -1.582 -0.247 RESID 73 (L): -2.515 -0.122 0.387 0.422 -0.398 -0.357 RESID 74 (R): -3.119 -0.220 0.573 -0.318 -1.171 -0.466 RESID 75 (G): 0.097 ----- -0.098 0.036 ----- -0.057 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 67 Average Difference: 0.487 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 80 Average Difference: -0.205 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 67 Average Difference: 0.015 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 74 Average Difference: 0.545 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 68 Average Difference: 0.498 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 67 Average Difference: -0.232 +/- 0.490 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 121.086 0.028 RESID 2 (Q): HA 5.364 5.364 5.231 0.133 RESID 2 (Q): C 175.892 175.892 175.974 -0.082 RESID 2 (Q): CA 53.828 53.828 54.717 -0.889 RESID 2 (Q): CB 29.948 29.948 30.619 -0.671 RESID 2 (Q): H 8.384 8.384 8.235 0.149 RESID 3 (I): N 114.990 114.990 112.442 2.548 RESID 3 (I): HA 4.310 4.310 4.221 0.089 RESID 3 (I): C 172.645 172.645 173.950 -1.305 RESID 3 (I): CA 58.775 58.775 60.241 -1.466 RESID 3 (I): CB 41.364 41.364 41.534 -0.170 RESID 3 (I): H 8.392 8.392 7.744 0.648 RESID 4 (F): N 118.863 118.863 122.867 -4.004 RESID 4 (F): HA 5.548 5.548 4.752 0.796 RESID 4 (F): C 175.076 175.076 175.169 -0.093 RESID 4 (F): CA 55.060 55.060 54.532 0.527 RESID 4 (F): CB 40.410 40.410 38.342 2.068 RESID 4 (F): H 8.731 8.731 8.084 0.647 RESID 5 (V): N 119.550 119.550 118.289 1.261 RESID 5 (V): HA 5.055 5.055 4.518 0.537 RESID 5 (V): C 174.974 174.974 175.228 -0.254 RESID 5 (V): CA 59.904 59.904 59.879 0.025 RESID 5 (V): CB 33.375 33.375 32.625 0.750 RESID 5 (V): H 9.155 9.155 7.988 1.167 RESID 6 (K): N 129.015 129.015 128.391 0.624 RESID 6 (K): HA 4.977 4.977 4.472 0.505 RESID 6 (K): C 176.045 176.045 176.901 -0.856 RESID 6 (K): CA 54.697 54.697 56.045 -1.348 RESID 6 (K): CB 34.391 34.391 32.398 1.993 RESID 6 (K): H 9.078 9.078 8.507 0.571 RESID 7 (G): N 111.500 111.500 111.738 -0.238 RESID 7 (G): C 175.552 175.552 174.865 0.687 RESID 7 (G): CA 43.924 43.924 43.832 0.092 RESID 7 (G): H 8.649 8.649 7.942 0.707 RESID 8 (L): N 120.313 120.313 118.931 1.382 RESID 8 (L): HA 4.303 4.303 4.172 0.131 RESID 8 (L): CA 56.498 56.498 57.537 -1.039 RESID 8 (L): CB 41.779 41.779 41.691 0.089 RESID 8 (L): H 8.562 8.562 8.541 0.021 RESID 9 (T): HA 4.564 4.564 4.238 0.326 RESID 9 (T): C 175.093 175.093 175.435 -0.342 RESID 9 (T): CA 60.451 60.451 63.432 -2.981 RESID 9 (T): CB 69.020 69.020 68.660 0.360 RESID 10 (G): N 109.154 109.154 108.194 0.960 RESID 10 (G): C 174.039 174.039 173.943 0.096 RESID 10 (G): CA 44.836 44.836 44.807 0.029 RESID 10 (G): H 8.123 8.123 7.516 0.607 RESID 11 (K): N 120.968 120.968 121.566 -0.598 RESID 11 (K): HA 4.800 4.800 4.431 0.369 RESID 11 (K): CA 55.640 55.640 55.865 -0.225 RESID 11 (K): CB 32.390 32.390 33.288 -0.898 RESID 11 (K): H 8.021 8.021 7.799 0.222 RESID 12 (T): HA 5.006 5.006 5.129 -0.123 RESID 12 (T): C 174.362 174.362 174.890 -0.528 RESID 12 (T): CA 61.969 61.969 61.085 0.884 RESID 12 (T): CB 61.769 61.769 69.427 -7.658 RESID 13 (T): N 124.317 124.317 122.650 1.667 RESID 13 (T): HA 4.721 4.721 4.619 0.102 RESID 13 (T): C 173.104 173.104 174.153 -1.049 RESID 13 (T): CA 61.786 61.786 61.435 0.350 RESID 13 (T): CB 70.179 70.179 70.583 -0.404 RESID 13 (T): H 9.028 9.028 8.218 0.810 RESID 14 (T): N 122.168 122.168 119.963 2.205 RESID 14 (T): HA 5.055 5.055 4.848 0.207 RESID 14 (T): C 173.274 173.274 174.626 -1.352 RESID 14 (T): CA 61.284 61.284 61.969 -0.685 RESID 14 (T): CB 69.510 69.510 69.007 0.503 RESID 14 (T): H 8.731 8.731 8.534 0.197 RESID 15 (L): N 125.117 125.117 128.366 -3.249 RESID 15 (L): HA 4.772 4.772 4.612 0.160 RESID 15 (L): C 174.702 174.702 176.368 -1.666 RESID 15 (L): CA 52.451 52.451 53.846 -1.395 RESID 15 (L): CB 46.271 46.271 43.741 2.530 RESID 15 (L): H 8.912 8.912 8.179 0.733 RESID 16 (E): N 122.278 122.278 123.105 -0.827 RESID 16 (E): HA 4.994 4.994 4.521 0.473 RESID 16 (E): C 175.926 175.926 175.582 0.344 RESID 16 (E): CA 55.060 55.060 56.463 -1.403 RESID 16 (E): CB 28.484 28.484 29.820 -1.335 RESID 16 (E): H 8.224 8.224 8.630 -0.406 RESID 17 (V): N 116.959 116.959 118.812 -1.853 RESID 17 (V): HA 4.776 4.776 4.462 0.314 RESID 17 (V): C 173.767 173.767 174.540 -0.773 RESID 17 (V): CA 58.205 58.205 59.849 -1.644 RESID 17 (V): CB 35.869 35.869 34.670 1.199 RESID 17 (V): H 8.881 8.881 8.069 0.812 RESID 18 (E): N 118.016 118.016 120.768 -2.752 RESID 18 (E): HA 5.062 5.062 4.724 0.338 RESID 18 (E): CA 52.483 52.483 52.766 -0.283 RESID 18 (E): CB 30.593 30.593 32.553 -1.960 RESID 18 (E): H 8.492 8.492 8.413 0.079 RESID 19 (P): HA 4.182 4.182 4.069 0.113 RESID 19 (P): C 175.297 175.297 178.133 -2.836 RESID 19 (P): CA 64.890 64.890 66.246 -1.356 RESID 19 (P): CB 31.116 31.116 31.859 -0.743 RESID 20 (S): N 103.828 103.828 108.298 -4.470 RESID 20 (S): HA 4.437 4.437 4.221 0.216 RESID 20 (S): C 174.447 174.447 174.631 -0.184 RESID 20 (S): CA 56.743 56.743 60.027 -3.284 RESID 20 (S): CB 62.880 62.880 62.587 0.294 RESID 20 (S): H 7.103 7.103 8.083 -0.980 RESID 21 (D): N 123.913 123.913 124.536 -0.623 RESID 21 (D): HA 4.738 4.738 4.520 0.218 RESID 21 (D): C 176.402 176.402 176.117 0.285 RESID 21 (D): CA 55.390 55.390 54.930 0.460 RESID 21 (D): CB 40.370 40.370 41.505 -1.135 RESID 21 (D): H 8.045 8.045 7.942 0.103 RESID 22 (T): N 109.500 109.500 115.181 -5.681 RESID 22 (T): HA 4.938 4.938 4.568 0.370 RESID 22 (T): C 176.555 176.555 175.967 0.588 RESID 22 (T): CA 59.079 59.079 61.115 -2.036 RESID 22 (T): CB 70.433 70.433 71.020 -0.587 RESID 22 (T): H 7.967 7.967 7.789 0.178 RESID 23 (I): N 121.579 121.579 121.750 -0.171 RESID 23 (I): HA 3.692 3.692 3.758 -0.066 RESID 23 (I): CA 61.819 61.819 62.521 -0.702 RESID 23 (I): CB 33.920 33.920 36.342 -2.422 RESID 23 (I): H 8.628 8.628 7.994 0.634 RESID 24 (E): HA 3.954 3.954 3.825 0.129 RESID 24 (E): C 179.002 179.002 178.846 0.156 RESID 24 (E): CA 60.330 60.330 60.023 0.307 RESID 24 (E): CB 27.940 27.940 29.390 -1.450 RESID 25 (N): N 121.468 121.468 117.618 3.850 RESID 25 (N): HA 4.620 4.620 4.527 0.093 RESID 25 (N): C 178.322 178.322 177.745 0.577 RESID 25 (N): CA 55.244 55.244 55.870 -0.626 RESID 25 (N): CB 37.760 37.760 38.111 -0.352 RESID 25 (N): H 7.953 7.953 7.542 0.411 RESID 26 (V): N 122.536 122.536 120.919 1.617 RESID 26 (V): HA 3.484 3.484 3.527 -0.043 RESID 26 (V): C 177.812 177.812 178.287 -0.475 RESID 26 (V): CA 67.046 67.046 66.881 0.165 RESID 26 (V): CB 30.300 30.300 31.440 -1.140 RESID 26 (V): H 8.312 8.312 7.580 0.732 RESID 27 (K): N 119.303 119.303 119.242 0.061 RESID 27 (K): HA 4.587 4.587 3.957 0.630 RESID 27 (K): C 180.277 180.277 178.769 1.508 RESID 27 (K): CA 58.883 58.883 59.754 -0.871 RESID 27 (K): CB 33.103 33.103 32.057 1.046 RESID 27 (K): H 8.742 8.742 8.360 0.382 RESID 28 (A): N 123.505 123.505 123.084 0.421 RESID 28 (A): HA 4.230 4.230 4.058 0.172 RESID 28 (A): C 180.215 180.215 179.576 0.639 RESID 28 (A): CA 54.840 54.840 55.010 -0.170 RESID 28 (A): CB 17.096 17.096 18.269 -1.173 RESID 28 (A): H 7.877 7.877 7.620 0.257 RESID 29 (K): N 120.598 120.598 118.452 2.146 RESID 29 (K): HA 4.250 4.250 4.036 0.214 RESID 29 (K): C 180.229 180.229 179.522 0.707 RESID 29 (K): CA 59.142 59.142 58.865 0.277 RESID 29 (K): CB 32.520 32.520 32.297 0.223 RESID 29 (K): H 7.927 7.927 8.162 -0.235 RESID 30 (I): N 121.068 121.068 121.086 -0.018 RESID 30 (I): HA 3.580 3.580 3.711 -0.131 RESID 30 (I): C 180.286 180.286 177.946 2.340 RESID 30 (I): CA 65.377 65.377 64.972 0.405 RESID 30 (I): CB 36.440 36.440 37.924 -1.484 RESID 30 (I): H 8.614 8.614 8.172 0.442 RESID 31 (Q): N 126.930 126.930 119.725 7.205 RESID 31 (Q): HA 3.997 3.997 3.925 0.072 RESID 31 (Q): C 178.844 178.844 176.845 1.999 RESID 31 (Q): CA 59.186 59.186 58.346 0.840 RESID 31 (Q): CB 27.100 27.100 28.414 -1.314 RESID 31 (Q): H 8.756 8.756 8.383 0.373 RESID 32 (D): N 120.549 120.549 117.590 2.959 RESID 32 (D): HA 4.414 4.414 4.563 -0.149 RESID 32 (D): C 177.501 177.501 177.201 0.300 RESID 32 (D): CA 57.031 57.031 55.171 1.860 RESID 32 (D): CB 40.370 40.370 40.925 -0.555 RESID 32 (D): H 8.033 8.033 7.549 0.484 RESID 33 (K): N 113.834 113.834 117.747 -3.913 RESID 33 (K): HA 4.333 4.333 4.384 -0.051 RESID 33 (K): C 178.038 178.038 177.521 0.517 RESID 33 (K): CA 56.860 56.860 57.172 -0.312 RESID 33 (K): CB 33.360 33.360 34.463 -1.103 RESID 33 (K): H 7.386 7.386 8.183 -0.797 RESID 34 (T): N 106.465 106.465 108.854 -2.389 RESID 34 (T): HA 4.718 4.718 4.441 0.277 RESID 34 (T): C 175.819 175.819 175.816 0.003 RESID 34 (T): CA 62.179 62.179 62.054 0.125 RESID 34 (T): CB 72.477 72.477 70.023 2.454 RESID 34 (T): H 8.263 8.263 8.072 0.191 RESID 35 (G): N 112.744 112.744 110.760 1.984 RESID 35 (G): C 174.166 174.166 174.288 -0.122 RESID 35 (G): CA 44.606 44.606 45.726 -1.120 RESID 35 (G): H 8.810 8.810 7.776 1.034 RESID 36 (L): N 125.200 125.200 122.438 2.762 RESID 36 (L): HA 4.535 4.535 4.271 0.264 RESID 36 (L): CA 52.084 52.084 52.631 -0.547 RESID 36 (L): CB 42.445 42.445 41.834 0.611 RESID 36 (L): H 7.614 7.614 7.133 0.481 RESID 37 (P): HA 4.664 4.664 4.401 0.263 RESID 37 (P): CA 60.900 60.900 62.571 -1.671 RESID 37 (P): CB 30.870 30.870 31.332 -0.462 RESID 38 (P): HA 4.150 4.150 4.245 -0.095 RESID 38 (P): C 178.123 178.123 177.659 0.464 RESID 38 (P): CA 65.601 65.601 65.495 0.106 RESID 38 (P): CB 32.400 32.400 31.873 0.527 RESID 39 (D): N 113.380 113.380 114.365 -0.985 RESID 39 (D): HA 4.477 4.477 4.476 0.001 RESID 39 (D): C 176.823 176.823 176.302 0.521 RESID 39 (D): CA 55.050 55.050 55.071 -0.021 RESID 39 (D): CB 39.150 39.150 38.974 0.177 RESID 39 (D): H 8.518 8.518 8.584 -0.066 RESID 40 (Q): N 116.933 116.933 116.603 0.330 RESID 40 (Q): HA 4.545 4.545 4.688 -0.143 RESID 40 (Q): C 174.900 174.900 174.815 0.085 RESID 40 (Q): CA 54.940 54.940 54.849 0.091 RESID 40 (Q): CB 29.160 29.160 29.254 -0.094 RESID 40 (Q): H 7.864 7.864 7.713 0.151 RESID 41 (Q): N 118.389 118.389 119.225 -0.836 RESID 41 (Q): HA 4.381 4.381 4.508 -0.127 RESID 41 (Q): C 175.848 175.848 174.539 1.309 RESID 41 (Q): CA 55.276 55.276 55.298 -0.022 RESID 41 (Q): CB 30.840 30.840 30.828 0.012 RESID 41 (Q): H 7.446 7.446 7.312 0.134 RESID 42 (R): N 123.499 123.499 123.383 0.116 RESID 42 (R): HA 4.561 4.561 4.531 0.030 RESID 42 (R): C 173.812 173.812 173.934 -0.122 RESID 42 (R): CA 54.933 54.933 55.961 -1.028 RESID 42 (R): CB 30.807 30.807 32.690 -1.883 RESID 42 (R): H 8.408 8.408 8.540 -0.132 RESID 43 (L): N 124.567 124.567 125.796 -1.229 RESID 43 (L): HA 5.361 5.361 4.986 0.375 RESID 43 (L): C 175.353 175.353 175.386 -0.033 RESID 43 (L): CA 52.573 52.573 53.681 -1.108 RESID 43 (L): CB 44.714 44.714 44.835 -0.121 RESID 43 (L): H 8.859 8.859 8.731 0.128 RESID 44 (I): N 122.662 122.662 122.101 0.561 RESID 44 (I): HA 5.000 5.000 4.811 0.189 RESID 44 (I): C 175.579 175.579 174.464 1.115 RESID 44 (I): CA 58.310 58.310 60.557 -2.247 RESID 44 (I): CB 40.528 40.528 41.595 -1.067 RESID 44 (I): H 9.206 9.206 8.317 0.889 RESID 45 (F): N 124.709 124.709 128.025 -3.316 RESID 45 (F): HA 5.238 5.238 5.054 0.184 RESID 45 (F): C 174.561 174.561 175.146 -0.585 RESID 45 (F): CA 55.849 55.849 55.742 0.107 RESID 45 (F): CB 42.890 42.890 42.912 -0.022 RESID 45 (F): H 8.828 8.828 8.778 0.050 RESID 46 (A): N 132.860 132.860 128.857 4.003 RESID 46 (A): HA 3.751 3.751 3.594 0.157 RESID 46 (A): C 177.247 177.247 177.133 0.114 RESID 46 (A): CA 51.858 51.858 53.033 -1.175 RESID 46 (A): CB 15.885 15.885 16.856 -0.971 RESID 46 (A): H 9.010 9.010 8.921 0.089 RESID 47 (G): N 102.630 102.630 103.308 -0.678 RESID 47 (G): C 173.643 173.643 174.811 -1.168 RESID 47 (G): CA 44.703 44.703 45.219 -0.516 RESID 47 (G): H 8.089 8.089 8.574 -0.485 RESID 48 (K): N 122.237 122.237 122.550 -0.313 RESID 48 (K): HA 4.667 4.667 4.323 0.344 RESID 48 (K): C 174.519 174.519 175.547 -1.028 RESID 48 (K): CA 54.001 54.001 56.103 -2.103 RESID 48 (K): CB 33.550 33.550 33.190 0.360 RESID 48 (K): H 8.028 8.028 7.984 0.044 RESID 49 (Q): N 123.092 123.092 124.055 -0.963 RESID 49 (Q): HA 4.497 4.497 4.355 0.142 RESID 49 (Q): C 175.635 175.635 175.618 0.017 RESID 49 (Q): CA 55.390 55.390 55.513 -0.123 RESID 49 (Q): CB 28.407 28.407 29.575 -1.168 RESID 49 (Q): H 8.643 8.643 8.515 0.128 RESID 50 (L): N 125.507 125.507 127.642 -2.135 RESID 50 (L): HA 4.153 4.153 4.116 0.037 RESID 50 (L): C 176.611 176.611 176.595 0.016 RESID 50 (L): CA 53.571 53.571 54.731 -1.160 RESID 50 (L): CB 40.803 40.803 42.270 -1.467 RESID 50 (L): H 8.544 8.544 7.810 0.734 RESID 51 (E): N 123.223 123.223 121.712 1.511 RESID 51 (E): HA 4.609 4.609 4.586 0.023 RESID 51 (E): C 175.226 175.226 175.339 -0.113 RESID 51 (E): CA 55.480 55.480 55.121 0.359 RESID 51 (E): CB 31.300 31.300 33.192 -1.892 RESID 51 (E): H 8.410 8.410 9.311 -0.901 RESID 52 (D): N 120.438 120.438 123.916 -3.478 RESID 52 (D): HA 4.433 4.433 4.496 -0.063 RESID 52 (D): CA 55.992 55.992 55.915 0.077 RESID 52 (D): CB 40.080 40.080 41.145 -1.065 RESID 52 (D): H 8.202 8.202 8.675 -0.473 RESID 53 (G): C 174.703 174.703 174.098 0.605 RESID 53 (G): CA 44.809 44.809 45.321 -0.512 RESID 54 (R): N 119.424 119.424 119.042 0.382 RESID 54 (R): HA 4.796 4.796 4.780 0.016 RESID 54 (R): C 175.226 175.226 175.123 0.103 RESID 54 (R): CA 53.567 53.567 54.060 -0.493 RESID 54 (R): CB 31.960 31.960 33.776 -1.816 RESID 54 (R): H 7.485 7.485 7.637 -0.152 RESID 55 (T): N 109.146 109.146 111.222 -2.076 RESID 55 (T): HA 5.330 5.330 4.799 0.531 RESID 55 (T): C 176.484 176.484 175.950 0.534 RESID 55 (T): CA 59.151 59.151 59.591 -0.440 RESID 55 (T): CB 71.868 71.868 71.370 0.498 RESID 55 (T): H 8.915 8.915 8.252 0.663 RESID 56 (L): N 117.771 117.771 119.998 -2.227 RESID 56 (L): HA 4.124 4.124 4.252 -0.128 RESID 56 (L): C 180.611 180.611 178.602 2.009 RESID 56 (L): CA 57.975 57.975 58.091 -0.116 RESID 56 (L): CB 39.776 39.776 41.378 -1.602 RESID 56 (L): H 8.192 8.192 8.394 -0.202 RESID 57 (S): N 113.230 113.230 112.429 0.801 RESID 57 (S): HA 4.323 4.323 4.213 0.110 RESID 57 (S): C 178.166 178.166 175.386 2.780 RESID 57 (S): CA 60.523 60.523 60.671 -0.148 RESID 57 (S): CB 61.940 61.940 62.495 -0.555 RESID 57 (S): H 8.423 8.423 8.343 0.080 RESID 58 (D): N 124.565 124.565 122.185 2.380 RESID 58 (D): HA 4.342 4.342 4.509 -0.167 RESID 58 (D): C 177.303 177.303 177.080 0.223 RESID 58 (D): CA 56.860 56.860 56.089 0.771 RESID 58 (D): CB 39.787 39.787 40.745 -0.958 RESID 58 (D): H 7.945 7.945 7.557 0.388 RESID 59 (Y): N 115.843 115.843 116.651 -0.808 RESID 59 (Y): HA 4.696 4.696 4.530 0.166 RESID 59 (Y): C 174.590 174.590 175.608 -1.018 RESID 59 (Y): CA 57.745 57.745 58.560 -0.815 RESID 59 (Y): CB 39.430 39.430 38.633 0.797 RESID 59 (Y): H 7.311 7.311 7.304 0.007 RESID 60 (N): N 115.827 115.827 115.740 0.087 RESID 60 (N): HA 4.407 4.407 4.359 0.048 RESID 60 (N): C 174.165 174.165 174.629 -0.464 RESID 60 (N): CA 53.583 53.583 54.084 -0.500 RESID 60 (N): CB 36.726 36.726 37.349 -0.623 RESID 60 (N): H 8.161 8.161 7.783 0.378 RESID 61 (I): N 118.960 118.960 120.321 -1.361 RESID 61 (I): HA 3.403 3.403 3.554 -0.151 RESID 61 (I): C 174.378 174.378 175.380 -1.002 RESID 61 (I): CA 61.926 61.926 62.593 -0.666 RESID 61 (I): CB 36.259 36.259 37.498 -1.239 RESID 61 (I): H 7.211 7.211 7.814 -0.603 RESID 62 (Q): N 124.901 124.901 126.157 -1.256 RESID 62 (Q): HA 4.588 4.588 4.572 0.016 RESID 62 (Q): C 175.611 175.611 175.247 0.364 RESID 62 (Q): CA 53.110 53.110 53.938 -0.828 RESID 62 (Q): CB 31.093 31.093 30.924 0.169 RESID 62 (Q): H 7.665 7.665 7.859 -0.194 RESID 63 (K): N 120.318 120.318 119.601 0.717 RESID 63 (K): HA 4.034 4.034 4.131 -0.097 RESID 63 (K): C 175.880 175.880 176.872 -0.992 RESID 63 (K): CA 57.460 57.460 56.690 0.770 RESID 63 (K): CB 31.860 31.860 33.015 -1.155 RESID 63 (K): H 8.473 8.473 8.198 0.275 RESID 64 (E): N 114.842 114.842 119.235 -4.393 RESID 64 (E): HA 3.426 3.426 2.492 0.934 RESID 64 (E): C 175.202 175.202 175.530 -0.328 RESID 64 (E): CA 57.814 57.814 56.677 1.137 RESID 64 (E): CB 25.451 25.451 27.683 -2.232 RESID 64 (E): H 9.299 9.299 8.013 1.286 RESID 65 (S): N 115.119 115.119 113.855 1.264 RESID 65 (S): HA 4.712 4.712 4.571 0.141 RESID 65 (S): C 171.974 171.974 174.725 -2.751 RESID 65 (S): CA 60.390 60.390 58.954 1.436 RESID 65 (S): CB 64.259 64.259 63.682 0.577 RESID 65 (S): H 7.778 7.778 7.478 0.300 RESID 66 (T): N 117.698 117.698 123.043 -5.345 RESID 66 (T): HA 5.342 5.342 4.743 0.599 RESID 66 (T): C 173.567 173.567 174.390 -0.823 RESID 66 (T): CA 61.850 61.850 62.980 -1.130 RESID 66 (T): CB 69.772 69.772 69.269 0.503 RESID 66 (T): H 8.764 8.764 8.655 0.109 RESID 67 (L): N 127.655 127.655 126.590 1.065 RESID 67 (L): HA 5.142 5.142 4.811 0.331 RESID 67 (L): C 175.119 175.119 176.050 -0.931 RESID 67 (L): CA 53.220 53.220 53.297 -0.077 RESID 67 (L): CB 43.799 43.799 43.530 0.269 RESID 67 (L): H 9.400 9.400 7.644 1.756 RESID 68 (H): N 120.510 120.510 116.801 3.709 RESID 68 (H): HA 5.423 5.423 4.877 0.546 RESID 68 (H): C 174.246 174.246 174.202 0.044 RESID 68 (H): CA 55.082 55.082 55.755 -0.673 RESID 68 (H): CB 32.310 32.310 31.910 0.400 RESID 68 (H): H 9.128 9.128 8.431 0.697 RESID 69 (I): N 120.349 120.349 126.660 -6.311 RESID 69 (I): HA 5.173 5.173 4.690 0.483 RESID 69 (I): C 174.800 174.800 175.595 -0.795 RESID 69 (I): CA 58.474 58.474 60.565 -2.091 RESID 69 (I): CB 40.092 40.092 38.808 1.284 RESID 69 (I): H 8.369 8.369 7.921 0.448 RESID 70 (V): N 126.551 126.551 123.158 3.393 RESID 70 (V): HA 4.367 4.367 4.546 -0.179 RESID 70 (V): C 174.467 174.467 174.627 -0.160 RESID 70 (V): CA 60.299 60.299 60.530 -0.231 RESID 70 (V): CB 33.550 33.550 34.006 -0.456 RESID 70 (V): H 8.944 8.944 8.197 0.747 RESID 71 (W): N 125.438 125.438 128.360 -2.922 RESID 71 (W): HA 5.108 5.108 4.954 0.154 RESID 71 (W): C 175.797 175.797 174.715 1.082 RESID 71 (W): CA 55.745 55.745 57.125 -1.380 RESID 71 (W): CB 30.099 30.099 30.636 -0.537 RESID 71 (W): H 8.425 8.425 8.365 0.060 RESID 72 (R): N 125.700 125.700 128.540 -2.840 RESID 72 (R): HA 4.283 4.283 4.043 0.240 RESID 72 (R): C 174.661 174.661 174.217 0.444 RESID 72 (R): CA 55.057 55.057 55.678 -0.621 RESID 72 (R): CB 30.560 30.560 31.851 -1.291 RESID 72 (R): H 8.261 8.261 8.366 -0.105 RESID 73 (L): N 123.370 123.370 126.526 -3.156 RESID 73 (L): HA 4.220 4.220 4.358 -0.138 RESID 73 (L): C 177.072 177.072 176.789 0.283 RESID 73 (L): CA 54.630 54.630 54.570 0.060 RESID 73 (L): CB 41.642 41.642 41.757 -0.115 RESID 73 (L): H 7.901 7.901 8.174 -0.273 RESID 74 (R): N 121.200 121.200 124.588 -3.388 RESID 74 (R): HA 4.287 4.287 4.412 -0.125 RESID 74 (R): C 176.609 176.609 176.767 -0.158 RESID 74 (R): CA 55.770 55.770 56.044 -0.274 RESID 74 (R): CB 29.900 29.900 31.355 -1.455 RESID 74 (R): H 8.211 8.211 8.578 -0.367 RESID 75 (G): N 110.833 110.833 110.404 0.429 RESID 75 (G): C 173.520 173.520 174.451 -0.931 RESID 75 (G): CA 44.581 44.581 44.415 0.166 RESID 75 (G): H 8.434 8.434 8.544 -0.110 N HA C CA CB H RESID 3 (I): 2.548 0.089 -1.305 -1.466 -0.170 0.648 RESID 4 (F): -4.004 0.796 -0.093 0.527 2.068 0.647 RESID 5 (V): 1.261 0.537 -0.254 0.025 0.750 1.167 RESID 6 (K): 0.624 0.505 -0.856 -1.348 1.993 0.571 RESID 7 (G): -0.238 ----- 0.687 0.092 ----- 0.707 RESID 8 (L): 1.382 0.131 ----- -1.039 0.089 0.021 RESID 9 (T): ----- 0.326 -0.342 -2.981 0.360 ----- RESID 10 (G): 0.960 ----- 0.096 0.029 ----- 0.607 RESID 11 (K): -0.598 0.369 ----- -0.225 -0.898 0.222 RESID 12 (T): ----- -0.123 -0.528 0.884 -7.658 ----- RESID 13 (T): 1.667 0.102 -1.049 0.350 -0.404 0.810 RESID 14 (T): 2.205 0.207 -1.352 -0.685 0.503 0.197 RESID 15 (L): -3.249 0.160 -1.666 -1.395 2.530 0.733 RESID 16 (E): -0.827 0.473 0.344 -1.403 -1.335 -0.406 RESID 17 (V): -1.853 0.314 -0.773 -1.644 1.199 0.812 RESID 18 (E): -2.752 0.338 ----- -0.283 -1.960 0.079 RESID 19 (P): ----- 0.113 -2.836 -1.356 -0.743 ----- RESID 20 (S): -4.470 0.216 -0.184 -3.284 0.294 -0.980 RESID 21 (D): -0.623 0.218 0.285 0.460 -1.135 0.103 RESID 22 (T): -5.681 0.370 0.588 -2.036 -0.587 0.178 RESID 23 (I): -0.171 -0.066 ----- -0.702 -2.422 0.634 RESID 24 (E): ----- 0.129 0.156 0.307 -1.450 ----- RESID 25 (N): 3.850 0.093 0.577 -0.626 -0.352 0.411 RESID 26 (V): 1.617 -0.043 -0.475 0.165 -1.140 0.732 RESID 27 (K): 0.061 0.630 1.508 -0.871 1.046 0.382 RESID 28 (A): 0.421 0.172 0.639 -0.170 -1.173 0.257 RESID 29 (K): 2.146 0.214 0.707 0.277 0.223 -0.235 RESID 30 (I): -0.018 -0.131 2.340 0.405 -1.484 0.442 RESID 31 (Q): 7.205 0.072 1.999 0.840 -1.314 0.373 RESID 32 (D): 2.959 -0.149 0.300 1.860 -0.555 0.484 RESID 33 (K): -3.913 -0.051 0.517 -0.312 -1.103 -0.797 RESID 34 (T): -2.389 0.277 0.003 0.125 2.454 0.191 RESID 35 (G): 1.984 ----- -0.122 -1.120 ----- 1.034 RESID 36 (L): 2.762 0.264 ----- -0.547 0.611 0.481 RESID 37 (P): ----- 0.263 ----- -1.671 -0.462 ----- RESID 38 (P): ----- -0.095 0.464 0.106 0.527 ----- RESID 39 (D): -0.985 0.001 0.521 -0.021 0.177 -0.066 RESID 40 (Q): 0.330 -0.143 0.085 0.091 -0.094 0.151 RESID 41 (Q): -0.836 -0.127 1.309 -0.022 0.012 0.134 RESID 42 (R): 0.116 0.030 -0.122 -1.028 -1.883 -0.132 RESID 43 (L): -1.229 0.375 -0.033 -1.108 -0.121 0.128 RESID 44 (I): 0.561 0.189 1.115 -2.247 -1.067 0.889 RESID 45 (F): -3.316 0.184 -0.585 0.107 -0.022 0.050 RESID 46 (A): 4.003 0.157 0.114 -1.175 -0.971 0.089 RESID 47 (G): -0.678 ----- -1.168 -0.516 ----- -0.485 RESID 48 (K): -0.313 0.344 -1.028 -2.103 0.360 0.044 RESID 49 (Q): -0.963 0.142 0.017 -0.123 -1.168 0.128 RESID 50 (L): -2.135 0.037 0.016 -1.160 -1.467 0.734 RESID 51 (E): 1.511 0.023 -0.113 0.359 -1.892 -0.901 RESID 52 (D): -3.478 -0.063 ----- 0.077 -1.065 -0.473 RESID 53 (G): ----- ----- 0.605 -0.512 ----- ----- RESID 54 (R): 0.382 0.016 0.103 -0.493 -1.816 -0.152 RESID 55 (T): -2.076 0.531 0.534 -0.440 0.498 0.663 RESID 56 (L): -2.227 -0.128 2.009 -0.116 -1.602 -0.202 RESID 57 (S): 0.801 0.110 2.780 -0.148 -0.555 0.080 RESID 58 (D): 2.380 -0.167 0.223 0.771 -0.958 0.388 RESID 59 (Y): -0.808 0.166 -1.018 -0.815 0.797 0.007 RESID 60 (N): 0.087 0.048 -0.464 -0.500 -0.623 0.378 RESID 61 (I): -1.361 -0.151 -1.002 -0.666 -1.239 -0.603 RESID 62 (Q): -1.256 0.016 0.364 -0.828 0.169 -0.194 RESID 63 (K): 0.717 -0.097 -0.992 0.770 -1.155 0.275 RESID 64 (E): -4.393 0.934 -0.328 1.137 -2.232 1.286 RESID 65 (S): 1.264 0.141 -2.751 1.436 0.577 0.300 RESID 66 (T): -5.345 0.599 -0.823 -1.130 0.503 0.109 RESID 67 (L): 1.065 0.331 -0.931 -0.077 0.269 1.756 RESID 68 (H): 3.709 0.546 0.044 -0.673 0.400 0.697 RESID 69 (I): -6.311 0.483 -0.795 -2.091 1.284 0.448 RESID 70 (V): 3.393 -0.179 -0.160 -0.231 -0.456 0.747 RESID 71 (W): -2.922 0.154 1.082 -1.380 -0.537 0.060 RESID 72 (R): -2.840 0.240 0.444 -0.621 -1.291 -0.105 RESID 73 (L): -3.156 -0.138 0.283 0.060 -0.115 -0.273 RESID 74 (R): -3.388 -0.125 -0.158 -0.274 -1.455 -0.367 RESID 75 (G): 0.429 ----- -0.931 0.166 ----- -0.110 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 67 Average Difference: 0.394 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 80 Average Difference: -0.203 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 67 Average Difference: 0.037 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 74 Average Difference: 0.475 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 68 Average Difference: 0.457 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 67 Average Difference: -0.241 +/- 0.506 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 119.806 1.308 RESID 2 (Q): HA 5.364 5.364 5.028 0.336 RESID 2 (Q): C 175.892 175.892 174.710 1.182 RESID 2 (Q): CA 53.828 53.828 54.362 -0.534 RESID 2 (Q): CB 29.948 29.948 30.765 -0.817 RESID 2 (Q): H 8.384 8.384 8.022 0.362 RESID 3 (I): N 114.990 114.990 112.318 2.672 RESID 3 (I): HA 4.310 4.310 4.251 0.059 RESID 3 (I): C 172.645 172.645 174.347 -1.702 RESID 3 (I): CA 58.775 58.775 59.724 -0.949 RESID 3 (I): CB 41.364 41.364 41.649 -0.285 RESID 3 (I): H 8.392 8.392 7.920 0.471 RESID 4 (F): N 118.863 118.863 121.943 -3.080 RESID 4 (F): HA 5.548 5.548 5.391 0.157 RESID 4 (F): C 175.076 175.076 176.474 -1.398 RESID 4 (F): CA 55.060 55.060 54.127 0.933 RESID 4 (F): CB 40.410 40.410 38.754 1.656 RESID 4 (F): H 8.731 8.731 7.837 0.894 RESID 5 (V): N 119.550 119.550 118.577 0.973 RESID 5 (V): HA 5.055 5.055 4.382 0.673 RESID 5 (V): C 174.974 174.974 175.108 -0.134 RESID 5 (V): CA 59.904 59.904 61.863 -1.959 RESID 5 (V): CB 33.375 33.375 32.078 1.297 RESID 5 (V): H 9.155 9.155 9.205 -0.050 RESID 6 (K): N 129.015 129.015 126.723 2.292 RESID 6 (K): HA 4.977 4.977 4.699 0.278 RESID 6 (K): C 176.045 176.045 176.776 -0.731 RESID 6 (K): CA 54.697 54.697 55.149 -0.452 RESID 6 (K): CB 34.391 34.391 34.210 0.181 RESID 6 (K): H 9.078 9.078 8.046 1.032 RESID 7 (G): N 111.500 111.500 110.609 0.891 RESID 7 (G): C 175.552 175.552 175.116 0.436 RESID 7 (G): CA 43.924 43.924 44.086 -0.162 RESID 7 (G): H 8.649 8.649 8.386 0.263 RESID 8 (L): N 120.313 120.313 118.892 1.421 RESID 8 (L): HA 4.303 4.303 4.098 0.205 RESID 8 (L): CA 56.498 56.498 57.130 -0.632 RESID 8 (L): CB 41.779 41.779 41.600 0.179 RESID 8 (L): H 8.562 8.562 8.565 -0.003 RESID 9 (T): HA 4.564 4.564 4.382 0.182 RESID 9 (T): C 175.093 175.093 174.968 0.125 RESID 9 (T): CA 60.451 60.451 61.577 -1.126 RESID 9 (T): CB 69.020 69.020 69.688 -0.668 RESID 10 (G): N 109.154 109.154 111.399 -2.245 RESID 10 (G): C 174.039 174.039 174.359 -0.320 RESID 10 (G): CA 44.836 44.836 44.673 0.163 RESID 10 (G): H 8.123 8.123 8.001 0.122 RESID 11 (K): N 120.968 120.968 121.973 -1.005 RESID 11 (K): HA 4.800 4.800 4.247 0.553 RESID 11 (K): CA 55.640 55.640 56.637 -0.997 RESID 11 (K): CB 32.390 32.390 33.077 -0.687 RESID 11 (K): H 8.021 8.021 8.327 -0.306 RESID 12 (T): HA 5.006 5.006 4.626 0.380 RESID 12 (T): C 174.362 174.362 174.820 -0.458 RESID 12 (T): CA 61.969 61.969 62.609 -0.640 RESID 12 (T): CB 61.769 61.769 69.351 -7.582 RESID 13 (T): N 124.317 124.317 121.386 2.931 RESID 13 (T): HA 4.721 4.721 4.705 0.016 RESID 13 (T): C 173.104 173.104 173.057 0.047 RESID 13 (T): CA 61.786 61.786 61.418 0.368 RESID 13 (T): CB 70.179 70.179 72.388 -2.209 RESID 13 (T): H 9.028 9.028 8.274 0.754 RESID 14 (T): N 122.168 122.168 115.603 6.565 RESID 14 (T): HA 5.055 5.055 5.493 -0.438 RESID 14 (T): C 173.274 173.274 173.971 -0.697 RESID 14 (T): CA 61.284 61.284 60.248 1.036 RESID 14 (T): CB 69.510 69.510 70.524 -1.014 RESID 14 (T): H 8.731 8.731 8.334 0.397 RESID 15 (L): N 125.117 125.117 123.572 1.545 RESID 15 (L): HA 4.772 4.772 4.682 0.090 RESID 15 (L): C 174.702 174.702 175.541 -0.839 RESID 15 (L): CA 52.451 52.451 53.898 -1.447 RESID 15 (L): CB 46.271 46.271 45.958 0.313 RESID 15 (L): H 8.912 8.912 8.639 0.273 RESID 16 (E): N 122.278 122.278 123.944 -1.666 RESID 16 (E): HA 4.994 4.994 4.509 0.485 RESID 16 (E): C 175.926 175.926 175.430 0.496 RESID 16 (E): CA 55.060 55.060 56.415 -1.355 RESID 16 (E): CB 28.484 28.484 30.045 -1.561 RESID 16 (E): H 8.224 8.224 8.653 -0.429 RESID 17 (V): N 116.959 116.959 121.370 -4.411 RESID 17 (V): HA 4.776 4.776 4.778 -0.002 RESID 17 (V): C 173.767 173.767 173.977 -0.210 RESID 17 (V): CA 58.205 58.205 59.718 -1.513 RESID 17 (V): CB 35.869 35.869 34.763 1.106 RESID 17 (V): H 8.881 8.881 7.848 1.033 RESID 18 (E): N 118.016 118.016 119.017 -1.001 RESID 18 (E): HA 5.062 5.062 4.710 0.352 RESID 18 (E): CA 52.483 52.483 53.161 -0.678 RESID 18 (E): CB 30.593 30.593 31.689 -1.096 RESID 18 (E): H 8.492 8.492 8.545 -0.053 RESID 19 (P): HA 4.182 4.182 4.122 0.060 RESID 19 (P): C 175.297 175.297 177.852 -2.555 RESID 19 (P): CA 64.890 64.890 66.033 -1.143 RESID 19 (P): CB 31.116 31.116 31.924 -0.808 RESID 20 (S): N 103.828 103.828 107.705 -3.877 RESID 20 (S): HA 4.437 4.437 4.295 0.142 RESID 20 (S): C 174.447 174.447 174.791 -0.344 RESID 20 (S): CA 56.743 56.743 59.433 -2.690 RESID 20 (S): CB 62.880 62.880 62.809 0.071 RESID 20 (S): H 7.103 7.103 7.941 -0.838 RESID 21 (D): N 123.913 123.913 125.429 -1.516 RESID 21 (D): HA 4.738 4.738 4.662 0.076 RESID 21 (D): C 176.402 176.402 176.022 0.380 RESID 21 (D): CA 55.390 55.390 55.277 0.113 RESID 21 (D): CB 40.370 40.370 41.212 -0.842 RESID 21 (D): H 8.045 8.045 8.115 -0.070 RESID 22 (T): N 109.500 109.500 113.665 -4.165 RESID 22 (T): HA 4.938 4.938 4.376 0.562 RESID 22 (T): C 176.555 176.555 176.253 0.302 RESID 22 (T): CA 59.079 59.079 60.697 -1.618 RESID 22 (T): CB 70.433 70.433 71.084 -0.651 RESID 22 (T): H 7.967 7.967 7.915 0.052 RESID 23 (I): N 121.579 121.579 120.695 0.884 RESID 23 (I): HA 3.692 3.692 3.795 -0.103 RESID 23 (I): CA 61.819 61.819 62.405 -0.586 RESID 23 (I): CB 33.920 33.920 36.361 -2.441 RESID 23 (I): H 8.628 8.628 8.542 0.086 RESID 24 (E): HA 3.954 3.954 3.865 0.089 RESID 24 (E): C 179.002 179.002 178.708 0.294 RESID 24 (E): CA 60.330 60.330 60.000 0.330 RESID 24 (E): CB 27.940 27.940 29.218 -1.278 RESID 25 (N): N 121.468 121.468 117.859 3.609 RESID 25 (N): HA 4.620 4.620 4.518 0.102 RESID 25 (N): C 178.322 178.322 177.722 0.600 RESID 25 (N): CA 55.244 55.244 55.902 -0.658 RESID 25 (N): CB 37.760 37.760 38.338 -0.578 RESID 25 (N): H 7.953 7.953 7.561 0.392 RESID 26 (V): N 122.536 122.536 121.045 1.491 RESID 26 (V): HA 3.484 3.484 3.474 0.010 RESID 26 (V): C 177.812 177.812 178.106 -0.294 RESID 26 (V): CA 67.046 67.046 66.838 0.208 RESID 26 (V): CB 30.300 30.300 31.620 -1.320 RESID 26 (V): H 8.312 8.312 7.631 0.681 RESID 27 (K): N 119.303 119.303 119.038 0.265 RESID 27 (K): HA 4.587 4.587 3.977 0.610 RESID 27 (K): C 180.277 180.277 178.820 1.457 RESID 27 (K): CA 58.883 58.883 59.722 -0.839 RESID 27 (K): CB 33.103 33.103 32.111 0.992 RESID 27 (K): H 8.742 8.742 8.477 0.265 RESID 28 (A): N 123.505 123.505 122.144 1.361 RESID 28 (A): HA 4.230 4.230 4.159 0.071 RESID 28 (A): C 180.215 180.215 178.806 1.409 RESID 28 (A): CA 54.840 54.840 54.588 0.252 RESID 28 (A): CB 17.096 17.096 18.443 -1.347 RESID 28 (A): H 7.877 7.877 7.630 0.247 RESID 29 (K): N 120.598 120.598 117.260 3.338 RESID 29 (K): HA 4.250 4.250 4.304 -0.054 RESID 29 (K): C 180.229 180.229 179.504 0.725 RESID 29 (K): CA 59.142 59.142 58.451 0.691 RESID 29 (K): CB 32.520 32.520 32.635 -0.115 RESID 29 (K): H 7.927 7.927 7.855 0.072 RESID 30 (I): N 121.068 121.068 121.307 -0.239 RESID 30 (I): HA 3.580 3.580 3.685 -0.105 RESID 30 (I): C 180.286 180.286 177.186 3.100 RESID 30 (I): CA 65.377 65.377 65.096 0.281 RESID 30 (I): CB 36.440 36.440 37.851 -1.411 RESID 30 (I): H 8.614 8.614 8.261 0.353 RESID 31 (Q): N 126.930 126.930 118.875 8.055 RESID 31 (Q): HA 3.997 3.997 3.949 0.048 RESID 31 (Q): C 178.844 178.844 177.147 1.697 RESID 31 (Q): CA 59.186 59.186 58.382 0.804 RESID 31 (Q): CB 27.100 27.100 28.155 -1.055 RESID 31 (Q): H 8.756 8.756 8.217 0.539 RESID 32 (D): N 120.549 120.549 118.589 1.960 RESID 32 (D): HA 4.414 4.414 4.612 -0.198 RESID 32 (D): C 177.501 177.501 177.840 -0.339 RESID 32 (D): CA 57.031 57.031 56.170 0.861 RESID 32 (D): CB 40.370 40.370 40.967 -0.597 RESID 32 (D): H 8.033 8.033 7.754 0.279 RESID 33 (K): N 113.834 113.834 118.556 -4.722 RESID 33 (K): HA 4.333 4.333 4.320 0.013 RESID 33 (K): C 178.038 178.038 178.021 0.017 RESID 33 (K): CA 56.860 56.860 57.682 -0.822 RESID 33 (K): CB 33.360 33.360 33.377 -0.017 RESID 33 (K): H 7.386 7.386 7.966 -0.580 RESID 34 (T): N 106.465 106.465 108.804 -2.339 RESID 34 (T): HA 4.718 4.718 4.332 0.386 RESID 34 (T): C 175.819 175.819 175.640 0.179 RESID 34 (T): CA 62.179 62.179 62.203 -0.024 RESID 34 (T): CB 72.477 72.477 70.275 2.202 RESID 34 (T): H 8.263 8.263 8.063 0.200 RESID 35 (G): N 112.744 112.744 113.039 -0.295 RESID 35 (G): C 174.166 174.166 173.385 0.781 RESID 35 (G): CA 44.606 44.606 45.702 -1.096 RESID 35 (G): H 8.810 8.810 8.187 0.623 RESID 36 (L): N 125.200 125.200 119.482 5.718 RESID 36 (L): HA 4.535 4.535 4.794 -0.259 RESID 36 (L): CA 52.084 52.084 51.172 0.912 RESID 36 (L): CB 42.445 42.445 42.795 -0.350 RESID 36 (L): H 7.614 7.614 7.733 -0.119 RESID 37 (P): HA 4.664 4.664 4.633 0.031 RESID 37 (P): CA 60.900 60.900 61.835 -0.935 RESID 37 (P): CB 30.870 30.870 30.997 -0.127 RESID 38 (P): HA 4.150 4.150 4.671 -0.521 RESID 38 (P): C 178.123 178.123 177.744 0.379 RESID 38 (P): CA 65.601 65.601 65.082 0.519 RESID 38 (P): CB 32.400 32.400 31.726 0.674 RESID 39 (D): N 113.380 113.380 115.952 -2.572 RESID 39 (D): HA 4.477 4.477 4.456 0.021 RESID 39 (D): C 176.823 176.823 176.407 0.416 RESID 39 (D): CA 55.050 55.050 55.040 0.010 RESID 39 (D): CB 39.150 39.150 38.650 0.500 RESID 39 (D): H 8.518 8.518 8.637 -0.119 RESID 40 (Q): N 116.933 116.933 116.152 0.781 RESID 40 (Q): HA 4.545 4.545 4.583 -0.038 RESID 40 (Q): C 174.900 174.900 174.660 0.240 RESID 40 (Q): CA 54.940 54.940 55.003 -0.063 RESID 40 (Q): CB 29.160 29.160 30.645 -1.485 RESID 40 (Q): H 7.864 7.864 7.456 0.408 RESID 41 (Q): N 118.389 118.389 119.385 -0.996 RESID 41 (Q): HA 4.381 4.381 4.623 -0.242 RESID 41 (Q): C 175.848 175.848 174.940 0.908 RESID 41 (Q): CA 55.276 55.276 55.077 0.199 RESID 41 (Q): CB 30.840 30.840 30.606 0.234 RESID 41 (Q): H 7.446 7.446 7.655 -0.209 RESID 42 (R): N 123.499 123.499 124.416 -0.917 RESID 42 (R): HA 4.561 4.561 4.586 -0.025 RESID 42 (R): C 173.812 173.812 173.632 0.180 RESID 42 (R): CA 54.933 54.933 56.157 -1.224 RESID 42 (R): CB 30.807 30.807 32.883 -2.076 RESID 42 (R): H 8.408 8.408 8.741 -0.333 RESID 43 (L): N 124.567 124.567 126.126 -1.559 RESID 43 (L): HA 5.361 5.361 5.164 0.197 RESID 43 (L): C 175.353 175.353 175.424 -0.071 RESID 43 (L): CA 52.573 52.573 53.533 -0.960 RESID 43 (L): CB 44.714 44.714 45.020 -0.306 RESID 43 (L): H 8.859 8.859 8.721 0.138 RESID 44 (I): N 122.662 122.662 121.790 0.872 RESID 44 (I): HA 5.000 5.000 4.802 0.198 RESID 44 (I): C 175.579 175.579 174.345 1.234 RESID 44 (I): CA 58.310 58.310 60.570 -2.260 RESID 44 (I): CB 40.528 40.528 41.608 -1.080 RESID 44 (I): H 9.206 9.206 8.127 1.079 RESID 45 (F): N 124.709 124.709 128.170 -3.461 RESID 45 (F): HA 5.238 5.238 4.899 0.339 RESID 45 (F): C 174.561 174.561 174.923 -0.362 RESID 45 (F): CA 55.849 55.849 55.559 0.290 RESID 45 (F): CB 42.890 42.890 42.817 0.073 RESID 45 (F): H 8.828 8.828 8.869 -0.041 RESID 46 (A): N 132.860 132.860 129.319 3.541 RESID 46 (A): HA 3.751 3.751 3.618 0.133 RESID 46 (A): C 177.247 177.247 177.266 -0.019 RESID 46 (A): CA 51.858 51.858 52.735 -0.877 RESID 46 (A): CB 15.885 15.885 16.407 -0.522 RESID 46 (A): H 9.010 9.010 8.852 0.158 RESID 47 (G): N 102.630 102.630 104.065 -1.435 RESID 47 (G): C 173.643 173.643 174.889 -1.246 RESID 47 (G): CA 44.703 44.703 45.336 -0.633 RESID 47 (G): H 8.089 8.089 8.468 -0.379 RESID 48 (K): N 122.237 122.237 122.962 -0.725 RESID 48 (K): HA 4.667 4.667 4.301 0.366 RESID 48 (K): C 174.519 174.519 175.576 -1.057 RESID 48 (K): CA 54.001 54.001 56.379 -2.378 RESID 48 (K): CB 33.550 33.550 33.444 0.106 RESID 48 (K): H 8.028 8.028 7.759 0.269 RESID 49 (Q): N 123.092 123.092 124.362 -1.270 RESID 49 (Q): HA 4.497 4.497 4.388 0.109 RESID 49 (Q): C 175.635 175.635 175.427 0.208 RESID 49 (Q): CA 55.390 55.390 55.780 -0.390 RESID 49 (Q): CB 28.407 28.407 29.664 -1.257 RESID 49 (Q): H 8.643 8.643 8.497 0.146 RESID 50 (L): N 125.507 125.507 127.325 -1.818 RESID 50 (L): HA 4.153 4.153 4.034 0.119 RESID 50 (L): C 176.611 176.611 176.138 0.473 RESID 50 (L): CA 53.571 53.571 54.540 -0.969 RESID 50 (L): CB 40.803 40.803 42.568 -1.765 RESID 50 (L): H 8.544 8.544 8.018 0.526 RESID 51 (E): N 123.223 123.223 120.630 2.593 RESID 51 (E): HA 4.609 4.609 4.580 0.029 RESID 51 (E): C 175.226 175.226 174.888 0.338 RESID 51 (E): CA 55.480 55.480 55.303 0.177 RESID 51 (E): CB 31.300 31.300 33.495 -2.195 RESID 51 (E): H 8.410 8.410 9.147 -0.737 RESID 52 (D): N 120.438 120.438 124.015 -3.577 RESID 52 (D): HA 4.433 4.433 4.442 -0.009 RESID 52 (D): CA 55.992 55.992 55.580 0.412 RESID 52 (D): CB 40.080 40.080 40.034 0.046 RESID 52 (D): H 8.202 8.202 8.698 -0.496 RESID 53 (G): C 174.703 174.703 173.513 1.190 RESID 53 (G): CA 44.809 44.809 44.947 -0.138 RESID 54 (R): N 119.424 119.424 120.900 -1.476 RESID 54 (R): HA 4.796 4.796 4.752 0.044 RESID 54 (R): C 175.226 175.226 175.026 0.200 RESID 54 (R): CA 53.567 53.567 54.342 -0.775 RESID 54 (R): CB 31.960 31.960 33.525 -1.565 RESID 54 (R): H 7.485 7.485 7.747 -0.262 RESID 55 (T): N 109.146 109.146 112.262 -3.116 RESID 55 (T): HA 5.330 5.330 4.679 0.651 RESID 55 (T): C 176.484 176.484 175.634 0.850 RESID 55 (T): CA 59.151 59.151 59.870 -0.719 RESID 55 (T): CB 71.868 71.868 70.956 0.912 RESID 55 (T): H 8.915 8.915 8.215 0.700 RESID 56 (L): N 117.771 117.771 120.316 -2.545 RESID 56 (L): HA 4.124 4.124 4.183 -0.059 RESID 56 (L): C 180.611 180.611 178.830 1.781 RESID 56 (L): CA 57.975 57.975 58.439 -0.464 RESID 56 (L): CB 39.776 39.776 41.309 -1.533 RESID 56 (L): H 8.192 8.192 8.505 -0.313 RESID 57 (S): N 113.230 113.230 111.889 1.341 RESID 57 (S): HA 4.323 4.323 4.206 0.117 RESID 57 (S): C 178.166 178.166 175.870 2.296 RESID 57 (S): CA 60.523 60.523 60.623 -0.101 RESID 57 (S): CB 61.940 61.940 62.483 -0.542 RESID 57 (S): H 8.423 8.423 8.049 0.374 RESID 58 (D): N 124.565 124.565 121.743 2.822 RESID 58 (D): HA 4.342 4.342 4.462 -0.120 RESID 58 (D): C 177.303 177.303 177.330 -0.027 RESID 58 (D): CA 56.860 56.860 56.235 0.625 RESID 58 (D): CB 39.787 39.787 40.742 -0.955 RESID 58 (D): H 7.945 7.945 7.491 0.454 RESID 59 (Y): N 115.843 115.843 117.388 -1.545 RESID 59 (Y): HA 4.696 4.696 4.385 0.311 RESID 59 (Y): C 174.590 174.590 175.531 -0.941 RESID 59 (Y): CA 57.745 57.745 59.530 -1.785 RESID 59 (Y): CB 39.430 39.430 38.242 1.188 RESID 59 (Y): H 7.311 7.311 7.445 -0.134 RESID 60 (N): N 115.827 115.827 112.761 3.066 RESID 60 (N): HA 4.407 4.407 4.319 0.088 RESID 60 (N): C 174.165 174.165 174.556 -0.391 RESID 60 (N): CA 53.583 53.583 54.402 -0.819 RESID 60 (N): CB 36.726 36.726 36.349 0.377 RESID 60 (N): H 8.161 8.161 7.721 0.440 RESID 61 (I): N 118.960 118.960 120.456 -1.496 RESID 61 (I): HA 3.403 3.403 3.500 -0.097 RESID 61 (I): C 174.378 174.378 175.154 -0.776 RESID 61 (I): CA 61.926 61.926 62.604 -0.678 RESID 61 (I): CB 36.259 36.259 37.684 -1.425 RESID 61 (I): H 7.211 7.211 7.962 -0.751 RESID 62 (Q): N 124.901 124.901 126.128 -1.227 RESID 62 (Q): HA 4.588 4.588 4.538 0.050 RESID 62 (Q): C 175.611 175.611 174.856 0.755 RESID 62 (Q): CA 53.110 53.110 53.889 -0.779 RESID 62 (Q): CB 31.093 31.093 30.981 0.112 RESID 62 (Q): H 7.665 7.665 7.974 -0.309 RESID 63 (K): N 120.318 120.318 119.836 0.482 RESID 63 (K): HA 4.034 4.034 4.288 -0.254 RESID 63 (K): C 175.880 175.880 177.243 -1.363 RESID 63 (K): CA 57.460 57.460 56.432 1.028 RESID 63 (K): CB 31.860 31.860 33.096 -1.236 RESID 63 (K): H 8.473 8.473 8.208 0.265 RESID 64 (E): N 114.842 114.842 118.366 -3.524 RESID 64 (E): HA 3.426 3.426 2.456 0.970 RESID 64 (E): C 175.202 175.202 175.284 -0.082 RESID 64 (E): CA 57.814 57.814 56.671 1.143 RESID 64 (E): CB 25.451 25.451 27.408 -1.957 RESID 64 (E): H 9.299 9.299 7.962 1.337 RESID 65 (S): N 115.119 115.119 113.890 1.229 RESID 65 (S): HA 4.712 4.712 4.431 0.281 RESID 65 (S): C 171.974 171.974 174.314 -2.340 RESID 65 (S): CA 60.390 60.390 59.808 0.582 RESID 65 (S): CB 64.259 64.259 63.675 0.584 RESID 65 (S): H 7.778 7.778 7.229 0.549 RESID 66 (T): N 117.698 117.698 122.976 -5.278 RESID 66 (T): HA 5.342 5.342 4.706 0.636 RESID 66 (T): C 173.567 173.567 174.501 -0.934 RESID 66 (T): CA 61.850 61.850 62.826 -0.976 RESID 66 (T): CB 69.772 69.772 69.137 0.635 RESID 66 (T): H 8.764 8.764 8.594 0.170 RESID 67 (L): N 127.655 127.655 127.015 0.640 RESID 67 (L): HA 5.142 5.142 4.659 0.483 RESID 67 (L): C 175.119 175.119 176.670 -1.551 RESID 67 (L): CA 53.220 53.220 53.377 -0.157 RESID 67 (L): CB 43.799 43.799 43.463 0.336 RESID 67 (L): H 9.400 9.400 7.755 1.645 RESID 68 (H): N 120.510 120.510 116.022 4.488 RESID 68 (H): HA 5.423 5.423 5.084 0.339 RESID 68 (H): C 174.246 174.246 174.537 -0.291 RESID 68 (H): CA 55.082 55.082 54.696 0.386 RESID 68 (H): CB 32.310 32.310 32.191 0.119 RESID 68 (H): H 9.128 9.128 8.424 0.704 RESID 69 (I): N 120.349 120.349 125.544 -5.195 RESID 69 (I): HA 5.173 5.173 4.625 0.547 RESID 69 (I): C 174.800 174.800 175.640 -0.840 RESID 69 (I): CA 58.474 58.474 60.607 -2.133 RESID 69 (I): CB 40.092 40.092 38.792 1.300 RESID 69 (I): H 8.369 8.369 8.731 -0.362 RESID 70 (V): N 126.551 126.551 128.411 -1.860 RESID 70 (V): HA 4.367 4.367 4.154 0.213 RESID 70 (V): C 174.467 174.467 174.865 -0.398 RESID 70 (V): CA 60.299 60.299 61.738 -1.439 RESID 70 (V): CB 33.550 33.550 30.459 3.091 RESID 70 (V): H 8.944 8.944 8.201 0.743 RESID 71 (W): N 125.438 125.438 131.612 -6.174 RESID 71 (W): HA 5.108 5.108 4.821 0.287 RESID 71 (W): C 175.797 175.797 175.263 0.534 RESID 71 (W): CA 55.745 55.745 56.615 -0.871 RESID 71 (W): CB 30.099 30.099 30.141 -0.042 RESID 71 (W): H 8.425 8.425 8.263 0.162 RESID 72 (R): N 125.700 125.700 128.858 -3.158 RESID 72 (R): HA 4.283 4.283 3.928 0.355 RESID 72 (R): C 174.661 174.661 174.146 0.515 RESID 72 (R): CA 55.057 55.057 55.410 -0.353 RESID 72 (R): CB 30.560 30.560 31.479 -0.919 RESID 72 (R): H 8.261 8.261 8.293 -0.032 RESID 73 (L): N 123.370 123.370 125.934 -2.564 RESID 73 (L): HA 4.220 4.220 4.416 -0.196 RESID 73 (L): C 177.072 177.072 177.047 0.025 RESID 73 (L): CA 54.630 54.630 54.094 0.536 RESID 73 (L): CB 41.642 41.642 42.407 -0.765 RESID 73 (L): H 7.901 7.901 7.855 0.046 RESID 74 (R): N 121.200 121.200 122.570 -1.370 RESID 74 (R): HA 4.287 4.287 4.249 0.038 RESID 74 (R): C 176.609 176.609 176.854 -0.245 RESID 74 (R): CA 55.770 55.770 56.138 -0.368 RESID 74 (R): CB 29.900 29.900 31.072 -1.172 RESID 74 (R): H 8.211 8.211 8.325 -0.114 RESID 75 (G): N 110.833 110.833 111.326 -0.493 RESID 75 (G): C 173.520 173.520 175.273 -1.753 RESID 75 (G): CA 44.581 44.581 46.236 -1.655 RESID 75 (G): H 8.434 8.434 8.818 -0.384 N HA C CA CB H RESID 3 (I): 2.672 0.059 -1.702 -0.949 -0.285 0.471 RESID 4 (F): -3.080 0.157 -1.398 0.933 1.656 0.894 RESID 5 (V): 0.973 0.673 -0.134 -1.959 1.297 -0.050 RESID 6 (K): 2.292 0.278 -0.731 -0.452 0.181 1.032 RESID 7 (G): 0.891 ----- 0.436 -0.162 ----- 0.263 RESID 8 (L): 1.421 0.205 ----- -0.632 0.179 -0.003 RESID 9 (T): ----- 0.182 0.125 -1.126 -0.668 ----- RESID 10 (G): -2.245 ----- -0.320 0.163 ----- 0.122 RESID 11 (K): -1.005 0.553 ----- -0.997 -0.687 -0.306 RESID 12 (T): ----- 0.380 -0.458 -0.640 -7.582 ----- RESID 13 (T): 2.931 0.016 0.047 0.368 -2.209 0.754 RESID 14 (T): 6.565 -0.438 -0.697 1.036 -1.014 0.397 RESID 15 (L): 1.545 0.090 -0.839 -1.447 0.313 0.273 RESID 16 (E): -1.666 0.485 0.496 -1.355 -1.561 -0.429 RESID 17 (V): -4.411 -0.002 -0.210 -1.513 1.106 1.033 RESID 18 (E): -1.001 0.352 ----- -0.678 -1.096 -0.053 RESID 19 (P): ----- 0.060 -2.555 -1.143 -0.808 ----- RESID 20 (S): -3.877 0.142 -0.344 -2.690 0.071 -0.838 RESID 21 (D): -1.516 0.076 0.380 0.113 -0.842 -0.070 RESID 22 (T): -4.165 0.562 0.302 -1.618 -0.651 0.052 RESID 23 (I): 0.884 -0.103 ----- -0.586 -2.441 0.086 RESID 24 (E): ----- 0.089 0.294 0.330 -1.278 ----- RESID 25 (N): 3.609 0.102 0.600 -0.658 -0.578 0.392 RESID 26 (V): 1.491 0.010 -0.294 0.208 -1.320 0.681 RESID 27 (K): 0.265 0.610 1.457 -0.839 0.992 0.265 RESID 28 (A): 1.361 0.071 1.409 0.252 -1.347 0.247 RESID 29 (K): 3.338 -0.054 0.725 0.691 -0.115 0.072 RESID 30 (I): -0.239 -0.105 3.100 0.281 -1.411 0.353 RESID 31 (Q): 8.055 0.048 1.697 0.804 -1.055 0.539 RESID 32 (D): 1.960 -0.198 -0.339 0.861 -0.597 0.279 RESID 33 (K): -4.722 0.013 0.017 -0.822 -0.017 -0.580 RESID 34 (T): -2.339 0.386 0.179 -0.024 2.202 0.200 RESID 35 (G): -0.295 ----- 0.781 -1.096 ----- 0.623 RESID 36 (L): 5.718 -0.259 ----- 0.912 -0.350 -0.119 RESID 37 (P): ----- 0.031 ----- -0.935 -0.127 ----- RESID 38 (P): ----- -0.521 0.379 0.519 0.674 ----- RESID 39 (D): -2.572 0.021 0.416 0.010 0.500 -0.119 RESID 40 (Q): 0.781 -0.038 0.240 -0.063 -1.485 0.408 RESID 41 (Q): -0.996 -0.242 0.908 0.199 0.234 -0.209 RESID 42 (R): -0.917 -0.025 0.180 -1.224 -2.076 -0.333 RESID 43 (L): -1.559 0.197 -0.071 -0.960 -0.306 0.138 RESID 44 (I): 0.872 0.198 1.234 -2.260 -1.080 1.079 RESID 45 (F): -3.461 0.339 -0.362 0.290 0.073 -0.041 RESID 46 (A): 3.541 0.133 -0.019 -0.877 -0.522 0.158 RESID 47 (G): -1.435 ----- -1.246 -0.633 ----- -0.379 RESID 48 (K): -0.725 0.366 -1.057 -2.378 0.106 0.269 RESID 49 (Q): -1.270 0.109 0.208 -0.390 -1.257 0.146 RESID 50 (L): -1.818 0.119 0.473 -0.969 -1.765 0.526 RESID 51 (E): 2.593 0.029 0.338 0.177 -2.195 -0.737 RESID 52 (D): -3.577 -0.009 ----- 0.412 0.046 -0.496 RESID 53 (G): ----- ----- 1.190 -0.138 ----- ----- RESID 54 (R): -1.476 0.044 0.200 -0.775 -1.565 -0.262 RESID 55 (T): -3.116 0.651 0.850 -0.719 0.912 0.700 RESID 56 (L): -2.545 -0.059 1.781 -0.464 -1.533 -0.313 RESID 57 (S): 1.341 0.117 2.296 -0.101 -0.542 0.374 RESID 58 (D): 2.822 -0.120 -0.027 0.625 -0.955 0.454 RESID 59 (Y): -1.545 0.311 -0.941 -1.785 1.188 -0.134 RESID 60 (N): 3.066 0.088 -0.391 -0.819 0.377 0.440 RESID 61 (I): -1.496 -0.097 -0.776 -0.678 -1.425 -0.751 RESID 62 (Q): -1.227 0.050 0.755 -0.779 0.112 -0.309 RESID 63 (K): 0.482 -0.254 -1.363 1.028 -1.236 0.265 RESID 64 (E): -3.524 0.970 -0.082 1.143 -1.957 1.337 RESID 65 (S): 1.229 0.281 -2.340 0.582 0.584 0.549 RESID 66 (T): -5.278 0.636 -0.934 -0.976 0.635 0.170 RESID 67 (L): 0.640 0.483 -1.551 -0.157 0.336 1.645 RESID 68 (H): 4.488 0.339 -0.291 0.386 0.119 0.704 RESID 69 (I): -5.195 0.547 -0.840 -2.133 1.300 -0.362 RESID 70 (V): -1.860 0.213 -0.398 -1.439 3.091 0.743 RESID 71 (W): -6.174 0.287 0.534 -0.871 -0.042 0.162 RESID 72 (R): -3.158 0.355 0.515 -0.353 -0.919 -0.032 RESID 73 (L): -2.564 -0.196 0.025 0.536 -0.765 0.046 RESID 74 (R): -1.370 0.038 -0.245 -0.368 -1.172 -0.114 RESID 75 (G): -0.493 ----- -1.753 -1.655 ----- -0.384 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 67 Average Difference: 0.310 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 80 Average Difference: -0.171 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 67 Average Difference: -0.016 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 74 Average Difference: 0.459 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 68 Average Difference: 0.491 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 67 Average Difference: -0.183 +/- 0.491 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 121.707 -0.593 RESID 2 (Q): HA 5.364 5.364 5.475 -0.111 RESID 2 (Q): C 175.892 175.892 175.975 -0.083 RESID 2 (Q): CA 53.828 53.828 54.501 -0.673 RESID 2 (Q): CB 29.948 29.948 31.409 -1.461 RESID 2 (Q): H 8.384 8.384 8.400 -0.016 RESID 3 (I): N 114.990 114.990 112.821 2.169 RESID 3 (I): HA 4.310 4.310 4.229 0.081 RESID 3 (I): C 172.645 172.645 173.870 -1.225 RESID 3 (I): CA 58.775 58.775 59.730 -0.955 RESID 3 (I): CB 41.364 41.364 41.448 -0.084 RESID 3 (I): H 8.392 8.392 8.162 0.230 RESID 4 (F): N 118.863 118.863 121.575 -2.712 RESID 4 (F): HA 5.548 5.548 4.824 0.724 RESID 4 (F): C 175.076 175.076 175.487 -0.411 RESID 4 (F): CA 55.060 55.060 54.763 0.297 RESID 4 (F): CB 40.410 40.410 39.105 1.305 RESID 4 (F): H 8.731 8.731 7.914 0.817 RESID 5 (V): N 119.550 119.550 115.722 3.828 RESID 5 (V): HA 5.055 5.055 4.630 0.425 RESID 5 (V): C 174.974 174.974 174.621 0.353 RESID 5 (V): CA 59.904 59.904 60.169 -0.265 RESID 5 (V): CB 33.375 33.375 33.943 -0.568 RESID 5 (V): H 9.155 9.155 8.076 1.079 RESID 6 (K): N 129.015 129.015 125.844 3.171 RESID 6 (K): HA 4.977 4.977 4.555 0.422 RESID 6 (K): C 176.045 176.045 175.790 0.255 RESID 6 (K): CA 54.697 54.697 56.260 -1.563 RESID 6 (K): CB 34.391 34.391 33.867 0.524 RESID 6 (K): H 9.078 9.078 7.959 1.119 RESID 7 (G): N 111.500 111.500 110.245 1.255 RESID 7 (G): C 175.552 175.552 174.822 0.730 RESID 7 (G): CA 43.924 43.924 44.880 -0.956 RESID 7 (G): H 8.649 8.649 8.202 0.447 RESID 8 (L): N 120.313 120.313 119.375 0.938 RESID 8 (L): HA 4.303 4.303 4.327 -0.024 RESID 8 (L): CA 56.498 56.498 56.542 -0.044 RESID 8 (L): CB 41.779 41.779 42.105 -0.327 RESID 8 (L): H 8.562 8.562 8.882 -0.320 RESID 9 (T): HA 4.564 4.564 4.110 0.454 RESID 9 (T): C 175.093 175.093 176.106 -1.013 RESID 9 (T): CA 60.451 60.451 62.954 -2.503 RESID 9 (T): CB 69.020 69.020 68.424 0.596 RESID 10 (G): N 109.154 109.154 108.974 0.180 RESID 10 (G): C 174.039 174.039 173.952 0.087 RESID 10 (G): CA 44.836 44.836 45.127 -0.291 RESID 10 (G): H 8.123 8.123 7.901 0.222 RESID 11 (K): N 120.968 120.968 118.929 2.039 RESID 11 (K): HA 4.800 4.800 4.673 0.127 RESID 11 (K): CA 55.640 55.640 54.677 0.963 RESID 11 (K): CB 32.390 32.390 34.760 -2.370 RESID 11 (K): H 8.021 8.021 7.621 0.400 RESID 12 (T): HA 5.006 5.006 4.861 0.145 RESID 12 (T): C 174.362 174.362 175.051 -0.689 RESID 12 (T): CA 61.969 61.969 61.114 0.855 RESID 12 (T): CB 61.769 61.769 70.202 -8.433 RESID 13 (T): N 124.317 124.317 118.422 5.895 RESID 13 (T): HA 4.721 4.721 4.571 0.150 RESID 13 (T): C 173.104 173.104 174.380 -1.276 RESID 13 (T): CA 61.786 61.786 61.705 0.081 RESID 13 (T): CB 70.179 70.179 70.485 -0.306 RESID 13 (T): H 9.028 9.028 8.155 0.873 RESID 14 (T): N 122.168 122.168 120.150 2.018 RESID 14 (T): HA 5.055 5.055 4.779 0.276 RESID 14 (T): C 173.274 173.274 173.605 -0.331 RESID 14 (T): CA 61.284 61.284 62.565 -1.281 RESID 14 (T): CB 69.510 69.510 68.968 0.542 RESID 14 (T): H 8.731 8.731 8.596 0.135 RESID 15 (L): N 125.117 125.117 126.306 -1.189 RESID 15 (L): HA 4.772 4.772 4.750 0.022 RESID 15 (L): C 174.702 174.702 175.758 -1.056 RESID 15 (L): CA 52.451 52.451 53.586 -1.135 RESID 15 (L): CB 46.271 46.271 45.302 0.969 RESID 15 (L): H 8.912 8.912 8.519 0.393 RESID 16 (E): N 122.278 122.278 122.552 -0.274 RESID 16 (E): HA 4.994 4.994 4.411 0.583 RESID 16 (E): C 175.926 175.926 175.656 0.270 RESID 16 (E): CA 55.060 55.060 56.367 -1.307 RESID 16 (E): CB 28.484 28.484 30.037 -1.553 RESID 16 (E): H 8.224 8.224 8.590 -0.366 RESID 17 (V): N 116.959 116.959 118.698 -1.739 RESID 17 (V): HA 4.776 4.776 4.514 0.262 RESID 17 (V): C 173.767 173.767 173.835 -0.068 RESID 17 (V): CA 58.205 58.205 59.755 -1.550 RESID 17 (V): CB 35.869 35.869 34.945 0.924 RESID 17 (V): H 8.881 8.881 7.949 0.932 RESID 18 (E): N 118.016 118.016 120.829 -2.813 RESID 18 (E): HA 5.062 5.062 4.679 0.383 RESID 18 (E): CA 52.483 52.483 53.916 -1.433 RESID 18 (E): CB 30.593 30.593 32.108 -1.515 RESID 18 (E): H 8.492 8.492 8.570 -0.078 RESID 19 (P): HA 4.182 4.182 4.087 0.095 RESID 19 (P): C 175.297 175.297 177.714 -2.417 RESID 19 (P): CA 64.890 64.890 65.935 -1.045 RESID 19 (P): CB 31.116 31.116 31.898 -0.782 RESID 20 (S): N 103.828 103.828 108.754 -4.926 RESID 20 (S): HA 4.437 4.437 4.206 0.231 RESID 20 (S): C 174.447 174.447 174.374 0.073 RESID 20 (S): CA 56.743 56.743 59.010 -2.267 RESID 20 (S): CB 62.880 62.880 62.927 -0.047 RESID 20 (S): H 7.103 7.103 8.309 -1.206 RESID 21 (D): N 123.913 123.913 124.119 -0.206 RESID 21 (D): HA 4.738 4.738 4.513 0.225 RESID 21 (D): C 176.402 176.402 175.887 0.515 RESID 21 (D): CA 55.390 55.390 54.887 0.503 RESID 21 (D): CB 40.370 40.370 41.447 -1.077 RESID 21 (D): H 8.045 8.045 7.894 0.151 RESID 22 (T): N 109.500 109.500 115.707 -6.207 RESID 22 (T): HA 4.938 4.938 4.388 0.550 RESID 22 (T): C 176.555 176.555 175.878 0.677 RESID 22 (T): CA 59.079 59.079 61.208 -2.129 RESID 22 (T): CB 70.433 70.433 70.518 -0.085 RESID 22 (T): H 7.967 7.967 7.789 0.178 RESID 23 (I): N 121.579 121.579 121.574 0.005 RESID 23 (I): HA 3.692 3.692 3.722 -0.030 RESID 23 (I): CA 61.819 61.819 62.771 -0.952 RESID 23 (I): CB 33.920 33.920 36.283 -2.363 RESID 23 (I): H 8.628 8.628 7.982 0.646 RESID 24 (E): HA 3.954 3.954 3.765 0.189 RESID 24 (E): C 179.002 179.002 178.429 0.573 RESID 24 (E): CA 60.330 60.330 60.267 0.063 RESID 24 (E): CB 27.940 27.940 29.319 -1.379 RESID 25 (N): N 121.468 121.468 117.842 3.626 RESID 25 (N): HA 4.620 4.620 4.504 0.116 RESID 25 (N): C 178.322 178.322 177.789 0.533 RESID 25 (N): CA 55.244 55.244 55.910 -0.666 RESID 25 (N): CB 37.760 37.760 38.371 -0.611 RESID 25 (N): H 7.953 7.953 7.551 0.402 RESID 26 (V): N 122.536 122.536 121.096 1.440 RESID 26 (V): HA 3.484 3.484 3.452 0.032 RESID 26 (V): C 177.812 177.812 178.069 -0.257 RESID 26 (V): CA 67.046 67.046 66.881 0.165 RESID 26 (V): CB 30.300 30.300 31.555 -1.254 RESID 26 (V): H 8.312 8.312 7.519 0.793 RESID 27 (K): N 119.303 119.303 119.138 0.165 RESID 27 (K): HA 4.587 4.587 3.934 0.653 RESID 27 (K): C 180.277 180.277 178.797 1.480 RESID 27 (K): CA 58.883 58.883 59.825 -0.942 RESID 27 (K): CB 33.103 33.103 32.098 1.005 RESID 27 (K): H 8.742 8.742 8.327 0.415 RESID 28 (A): N 123.505 123.505 122.179 1.326 RESID 28 (A): HA 4.230 4.230 4.109 0.121 RESID 28 (A): C 180.215 180.215 179.092 1.123 RESID 28 (A): CA 54.840 54.840 54.798 0.042 RESID 28 (A): CB 17.096 17.096 18.384 -1.288 RESID 28 (A): H 7.877 7.877 7.587 0.290 RESID 29 (K): N 120.598 120.598 117.758 2.840 RESID 29 (K): HA 4.250 4.250 4.076 0.174 RESID 29 (K): C 180.229 180.229 179.449 0.780 RESID 29 (K): CA 59.142 59.142 58.622 0.520 RESID 29 (K): CB 32.520 32.520 32.471 0.049 RESID 29 (K): H 7.927 7.927 7.745 0.182 RESID 30 (I): N 121.068 121.068 121.617 -0.549 RESID 30 (I): HA 3.580 3.580 3.666 -0.086 RESID 30 (I): C 180.286 180.286 177.260 3.026 RESID 30 (I): CA 65.377 65.377 65.116 0.261 RESID 30 (I): CB 36.440 36.440 37.849 -1.409 RESID 30 (I): H 8.614 8.614 8.366 0.248 RESID 31 (Q): N 126.930 126.930 118.920 8.010 RESID 31 (Q): HA 3.997 3.997 3.923 0.074 RESID 31 (Q): C 178.844 178.844 177.269 1.575 RESID 31 (Q): CA 59.186 59.186 58.383 0.803 RESID 31 (Q): CB 27.100 27.100 28.306 -1.206 RESID 31 (Q): H 8.756 8.756 8.382 0.374 RESID 32 (D): N 120.549 120.549 118.403 2.146 RESID 32 (D): HA 4.414 4.414 4.560 -0.146 RESID 32 (D): C 177.501 177.501 177.750 -0.249 RESID 32 (D): CA 57.031 57.031 55.792 1.239 RESID 32 (D): CB 40.370 40.370 41.150 -0.780 RESID 32 (D): H 8.033 8.033 7.661 0.372 RESID 33 (K): N 113.834 113.834 118.044 -4.210 RESID 33 (K): HA 4.333 4.333 4.239 0.094 RESID 33 (K): C 178.038 178.038 177.921 0.117 RESID 33 (K): CA 56.860 56.860 57.694 -0.834 RESID 33 (K): CB 33.360 33.360 33.199 0.161 RESID 33 (K): H 7.386 7.386 7.950 -0.564 RESID 34 (T): N 106.465 106.465 108.056 -1.591 RESID 34 (T): HA 4.718 4.718 4.357 0.361 RESID 34 (T): C 175.819 175.819 175.475 0.344 RESID 34 (T): CA 62.179 62.179 62.120 0.059 RESID 34 (T): CB 72.477 72.477 70.290 2.187 RESID 34 (T): H 8.263 8.263 8.103 0.160 RESID 35 (G): N 112.744 112.744 113.341 -0.597 RESID 35 (G): C 174.166 174.166 173.349 0.817 RESID 35 (G): CA 44.606 44.606 45.627 -1.021 RESID 35 (G): H 8.810 8.810 7.764 1.046 RESID 36 (L): N 125.200 125.200 118.394 6.806 RESID 36 (L): HA 4.535 4.535 4.722 -0.187 RESID 36 (L): CA 52.084 52.084 51.149 0.935 RESID 36 (L): CB 42.445 42.445 42.580 -0.135 RESID 36 (L): H 7.614 7.614 7.656 -0.042 RESID 37 (P): HA 4.664 4.664 4.488 0.176 RESID 37 (P): CA 60.900 60.900 62.544 -1.644 RESID 37 (P): CB 30.870 30.870 31.200 -0.330 RESID 38 (P): HA 4.150 4.150 4.326 -0.176 RESID 38 (P): C 178.123 178.123 178.161 -0.038 RESID 38 (P): CA 65.601 65.601 65.375 0.226 RESID 38 (P): CB 32.400 32.400 31.885 0.515 RESID 39 (D): N 113.380 113.380 117.196 -3.816 RESID 39 (D): HA 4.477 4.477 4.492 -0.015 RESID 39 (D): C 176.823 176.823 176.007 0.816 RESID 39 (D): CA 55.050 55.050 54.883 0.167 RESID 39 (D): CB 39.150 39.150 40.236 -1.086 RESID 39 (D): H 8.518 8.518 8.431 0.087 RESID 40 (Q): N 116.933 116.933 117.422 -0.489 RESID 40 (Q): HA 4.545 4.545 4.514 0.031 RESID 40 (Q): C 174.900 174.900 174.854 0.046 RESID 40 (Q): CA 54.940 54.940 54.948 -0.008 RESID 40 (Q): CB 29.160 29.160 29.572 -0.412 RESID 40 (Q): H 7.864 7.864 7.428 0.436 RESID 41 (Q): N 118.389 118.389 118.074 0.315 RESID 41 (Q): HA 4.381 4.381 4.596 -0.215 RESID 41 (Q): C 175.848 175.848 175.216 0.632 RESID 41 (Q): CA 55.276 55.276 55.142 0.134 RESID 41 (Q): CB 30.840 30.840 30.687 0.153 RESID 41 (Q): H 7.446 7.446 7.412 0.034 RESID 42 (R): N 123.499 123.499 123.284 0.215 RESID 42 (R): HA 4.561 4.561 4.582 -0.021 RESID 42 (R): C 173.812 173.812 174.152 -0.340 RESID 42 (R): CA 54.933 54.933 55.599 -0.666 RESID 42 (R): CB 30.807 30.807 32.435 -1.628 RESID 42 (R): H 8.408 8.408 8.627 -0.219 RESID 43 (L): N 124.567 124.567 126.129 -1.562 RESID 43 (L): HA 5.361 5.361 5.107 0.254 RESID 43 (L): C 175.353 175.353 175.541 -0.188 RESID 43 (L): CA 52.573 52.573 53.532 -0.959 RESID 43 (L): CB 44.714 44.714 44.654 0.060 RESID 43 (L): H 8.859 8.859 8.692 0.167 RESID 44 (I): N 122.662 122.662 122.313 0.349 RESID 44 (I): HA 5.000 5.000 4.865 0.135 RESID 44 (I): C 175.579 175.579 174.406 1.173 RESID 44 (I): CA 58.310 58.310 60.529 -2.219 RESID 44 (I): CB 40.528 40.528 41.776 -1.248 RESID 44 (I): H 9.206 9.206 8.166 1.040 RESID 45 (F): N 124.709 124.709 127.734 -3.025 RESID 45 (F): HA 5.238 5.238 4.905 0.333 RESID 45 (F): C 174.561 174.561 174.966 -0.405 RESID 45 (F): CA 55.849 55.849 55.602 0.247 RESID 45 (F): CB 42.890 42.890 43.093 -0.203 RESID 45 (F): H 8.828 8.828 8.988 -0.160 RESID 46 (A): N 132.860 132.860 128.468 4.392 RESID 46 (A): HA 3.751 3.751 3.597 0.154 RESID 46 (A): C 177.247 177.247 176.975 0.272 RESID 46 (A): CA 51.858 51.858 53.184 -1.326 RESID 46 (A): CB 15.885 15.885 16.842 -0.957 RESID 46 (A): H 9.010 9.010 8.745 0.265 RESID 47 (G): N 102.630 102.630 103.183 -0.553 RESID 47 (G): C 173.643 173.643 175.028 -1.385 RESID 47 (G): CA 44.703 44.703 45.102 -0.399 RESID 47 (G): H 8.089 8.089 8.284 -0.195 RESID 48 (K): N 122.237 122.237 122.507 -0.270 RESID 48 (K): HA 4.667 4.667 4.323 0.344 RESID 48 (K): C 174.519 174.519 175.739 -1.220 RESID 48 (K): CA 54.001 54.001 56.476 -2.475 RESID 48 (K): CB 33.550 33.550 33.224 0.326 RESID 48 (K): H 8.028 8.028 8.066 -0.038 RESID 49 (Q): N 123.092 123.092 123.630 -0.538 RESID 49 (Q): HA 4.497 4.497 4.630 -0.133 RESID 49 (Q): C 175.635 175.635 175.841 -0.206 RESID 49 (Q): CA 55.390 55.390 55.665 -0.275 RESID 49 (Q): CB 28.407 28.407 29.878 -1.471 RESID 49 (Q): H 8.643 8.643 8.599 0.044 RESID 50 (L): N 125.507 125.507 127.811 -2.304 RESID 50 (L): HA 4.153 4.153 3.974 0.179 RESID 50 (L): C 176.611 176.611 176.172 0.439 RESID 50 (L): CA 53.571 53.571 54.804 -1.234 RESID 50 (L): CB 40.803 40.803 42.290 -1.487 RESID 50 (L): H 8.544 8.544 8.010 0.534 RESID 51 (E): N 123.223 123.223 119.836 3.387 RESID 51 (E): HA 4.609 4.609 4.579 0.030 RESID 51 (E): C 175.226 175.226 174.582 0.644 RESID 51 (E): CA 55.480 55.480 54.899 0.581 RESID 51 (E): CB 31.300 31.300 33.910 -2.610 RESID 51 (E): H 8.410 8.410 8.808 -0.398 RESID 52 (D): N 120.438 120.438 119.736 0.702 RESID 52 (D): HA 4.433 4.433 4.557 -0.124 RESID 52 (D): CA 55.992 55.992 54.712 1.280 RESID 52 (D): CB 40.080 40.080 40.905 -0.825 RESID 52 (D): H 8.202 8.202 8.538 -0.336 RESID 53 (G): C 174.703 174.703 174.186 0.517 RESID 53 (G): CA 44.809 44.809 45.050 -0.241 RESID 54 (R): N 119.424 119.424 120.138 -0.714 RESID 54 (R): HA 4.796 4.796 4.940 -0.144 RESID 54 (R): C 175.226 175.226 174.976 0.250 RESID 54 (R): CA 53.567 53.567 54.636 -1.069 RESID 54 (R): CB 31.960 31.960 34.065 -2.105 RESID 54 (R): H 7.485 7.485 7.655 -0.170 RESID 55 (T): N 109.146 109.146 112.447 -3.301 RESID 55 (T): HA 5.330 5.330 4.771 0.559 RESID 55 (T): C 176.484 176.484 176.330 0.154 RESID 55 (T): CA 59.151 59.151 59.453 -0.302 RESID 55 (T): CB 71.868 71.868 70.607 1.261 RESID 55 (T): H 8.915 8.915 8.422 0.493 RESID 56 (L): N 117.771 117.771 120.694 -2.923 RESID 56 (L): HA 4.124 4.124 4.169 -0.045 RESID 56 (L): C 180.611 180.611 178.234 2.377 RESID 56 (L): CA 57.975 57.975 58.135 -0.160 RESID 56 (L): CB 39.776 39.776 41.218 -1.442 RESID 56 (L): H 8.192 8.192 8.649 -0.457 RESID 57 (S): N 113.230 113.230 112.190 1.040 RESID 57 (S): HA 4.323 4.323 4.243 0.080 RESID 57 (S): C 178.166 178.166 175.561 2.605 RESID 57 (S): CA 60.523 60.523 60.381 0.142 RESID 57 (S): CB 61.940 61.940 62.336 -0.396 RESID 57 (S): H 8.423 8.423 8.426 -0.003 RESID 58 (D): N 124.565 124.565 122.113 2.452 RESID 58 (D): HA 4.342 4.342 4.472 -0.130 RESID 58 (D): C 177.303 177.303 176.871 0.432 RESID 58 (D): CA 56.860 56.860 56.024 0.836 RESID 58 (D): CB 39.787 39.787 40.892 -1.105 RESID 58 (D): H 7.945 7.945 7.752 0.193 RESID 59 (Y): N 115.843 115.843 116.491 -0.648 RESID 59 (Y): HA 4.696 4.696 4.414 0.282 RESID 59 (Y): C 174.590 174.590 175.753 -1.163 RESID 59 (Y): CA 57.745 57.745 58.822 -1.077 RESID 59 (Y): CB 39.430 39.430 38.314 1.116 RESID 59 (Y): H 7.311 7.311 7.307 0.004 RESID 60 (N): N 115.827 115.827 113.313 2.514 RESID 60 (N): HA 4.407 4.407 4.332 0.075 RESID 60 (N): C 174.165 174.165 174.743 -0.578 RESID 60 (N): CA 53.583 53.583 54.422 -0.839 RESID 60 (N): CB 36.726 36.726 36.505 0.222 RESID 60 (N): H 8.161 8.161 7.737 0.424 RESID 61 (I): N 118.960 118.960 120.112 -1.152 RESID 61 (I): HA 3.403 3.403 3.432 -0.029 RESID 61 (I): C 174.378 174.378 175.192 -0.814 RESID 61 (I): CA 61.926 61.926 62.630 -0.704 RESID 61 (I): CB 36.259 36.259 37.789 -1.530 RESID 61 (I): H 7.211 7.211 7.818 -0.607 RESID 62 (Q): N 124.901 124.901 124.614 0.287 RESID 62 (Q): HA 4.588 4.588 4.661 -0.073 RESID 62 (Q): C 175.611 175.611 175.248 0.363 RESID 62 (Q): CA 53.110 53.110 53.713 -0.603 RESID 62 (Q): CB 31.093 31.093 31.636 -0.543 RESID 62 (Q): H 7.665 7.665 7.927 -0.262 RESID 63 (K): N 120.318 120.318 120.125 0.193 RESID 63 (K): HA 4.034 4.034 4.189 -0.155 RESID 63 (K): C 175.880 175.880 176.820 -0.940 RESID 63 (K): CA 57.460 57.460 56.353 1.107 RESID 63 (K): CB 31.860 31.860 32.918 -1.058 RESID 63 (K): H 8.473 8.473 8.333 0.140 RESID 64 (E): N 114.842 114.842 119.359 -4.517 RESID 64 (E): HA 3.426 3.426 2.577 0.849 RESID 64 (E): C 175.202 175.202 175.446 -0.244 RESID 64 (E): CA 57.814 57.814 56.832 0.982 RESID 64 (E): CB 25.451 25.451 27.670 -2.219 RESID 64 (E): H 9.299 9.299 8.019 1.280 RESID 65 (S): N 115.119 115.119 114.279 0.840 RESID 65 (S): HA 4.712 4.712 4.512 0.200 RESID 65 (S): C 171.974 171.974 174.456 -2.482 RESID 65 (S): CA 60.390 60.390 59.592 0.798 RESID 65 (S): CB 64.259 64.259 63.632 0.627 RESID 65 (S): H 7.778 7.778 7.401 0.377 RESID 66 (T): N 117.698 117.698 123.105 -5.407 RESID 66 (T): HA 5.342 5.342 4.768 0.574 RESID 66 (T): C 173.567 173.567 174.402 -0.835 RESID 66 (T): CA 61.850 61.850 62.812 -0.962 RESID 66 (T): CB 69.772 69.772 69.479 0.293 RESID 66 (T): H 8.764 8.764 8.668 0.096 RESID 67 (L): N 127.655 127.655 126.761 0.894 RESID 67 (L): HA 5.142 5.142 4.626 0.516 RESID 67 (L): C 175.119 175.119 176.500 -1.381 RESID 67 (L): CA 53.220 53.220 53.048 0.172 RESID 67 (L): CB 43.799 43.799 43.429 0.369 RESID 67 (L): H 9.400 9.400 7.820 1.580 RESID 68 (H): N 120.510 120.510 115.762 4.748 RESID 68 (H): HA 5.423 5.423 4.902 0.521 RESID 68 (H): C 174.246 174.246 174.573 -0.327 RESID 68 (H): CA 55.082 55.082 55.447 -0.365 RESID 68 (H): CB 32.310 32.310 31.323 0.987 RESID 68 (H): H 9.128 9.128 8.393 0.735 RESID 69 (I): N 120.349 120.349 123.031 -2.682 RESID 69 (I): HA 5.173 5.173 5.129 0.044 RESID 69 (I): C 174.800 174.800 174.757 0.043 RESID 69 (I): CA 58.474 58.474 59.788 -1.314 RESID 69 (I): CB 40.092 40.092 38.757 1.335 RESID 69 (I): H 8.369 8.369 8.021 0.348 RESID 70 (V): N 126.551 126.551 122.400 4.151 RESID 70 (V): HA 4.367 4.367 4.596 -0.229 RESID 70 (V): C 174.467 174.467 175.191 -0.724 RESID 70 (V): CA 60.299 60.299 60.854 -0.555 RESID 70 (V): CB 33.550 33.550 33.032 0.518 RESID 70 (V): H 8.944 8.944 8.246 0.698 RESID 71 (W): N 125.438 125.438 130.566 -5.128 RESID 71 (W): HA 5.108 5.108 4.948 0.160 RESID 71 (W): C 175.797 175.797 175.206 0.591 RESID 71 (W): CA 55.745 55.745 56.384 -0.639 RESID 71 (W): CB 30.099 30.099 29.950 0.149 RESID 71 (W): H 8.425 8.425 8.482 -0.057 RESID 72 (R): N 125.700 125.700 128.808 -3.108 RESID 72 (R): HA 4.283 4.283 4.051 0.232 RESID 72 (R): C 174.661 174.661 174.107 0.554 RESID 72 (R): CA 55.057 55.057 55.244 -0.187 RESID 72 (R): CB 30.560 30.560 32.114 -1.554 RESID 72 (R): H 8.261 8.261 8.338 -0.077 RESID 73 (L): N 123.370 123.370 125.570 -2.200 RESID 73 (L): HA 4.220 4.220 4.575 -0.355 RESID 73 (L): C 177.072 177.072 177.132 -0.060 RESID 73 (L): CA 54.630 54.630 53.822 0.808 RESID 73 (L): CB 41.642 41.642 42.639 -0.997 RESID 73 (L): H 7.901 7.901 8.041 -0.140 RESID 74 (R): N 121.200 121.200 120.498 0.702 RESID 74 (R): HA 4.287 4.287 4.141 0.146 RESID 74 (R): C 176.609 176.609 176.732 -0.123 RESID 74 (R): CA 55.770 55.770 56.459 -0.689 RESID 74 (R): CB 29.900 29.900 30.627 -0.727 RESID 74 (R): H 8.211 8.211 8.341 -0.130 RESID 75 (G): N 110.833 110.833 110.868 -0.035 RESID 75 (G): C 173.520 173.520 172.857 0.663 RESID 75 (G): CA 44.581 44.581 45.137 -0.556 RESID 75 (G): H 8.434 8.434 8.600 -0.166 N HA C CA CB H RESID 3 (I): 2.169 0.081 -1.225 -0.955 -0.084 0.230 RESID 4 (F): -2.712 0.724 -0.411 0.297 1.305 0.817 RESID 5 (V): 3.828 0.425 0.353 -0.265 -0.568 1.079 RESID 6 (K): 3.171 0.422 0.255 -1.563 0.524 1.119 RESID 7 (G): 1.255 ----- 0.730 -0.956 ----- 0.447 RESID 8 (L): 0.938 -0.024 ----- -0.044 -0.327 -0.320 RESID 9 (T): ----- 0.454 -1.013 -2.503 0.596 ----- RESID 10 (G): 0.180 ----- 0.087 -0.291 ----- 0.222 RESID 11 (K): 2.039 0.127 ----- 0.963 -2.370 0.400 RESID 12 (T): ----- 0.145 -0.689 0.855 -8.433 ----- RESID 13 (T): 5.895 0.150 -1.276 0.081 -0.306 0.873 RESID 14 (T): 2.018 0.276 -0.331 -1.281 0.542 0.135 RESID 15 (L): -1.189 0.022 -1.056 -1.135 0.969 0.393 RESID 16 (E): -0.274 0.583 0.270 -1.307 -1.553 -0.366 RESID 17 (V): -1.739 0.262 -0.068 -1.550 0.924 0.932 RESID 18 (E): -2.813 0.383 ----- -1.433 -1.515 -0.078 RESID 19 (P): ----- 0.095 -2.417 -1.045 -0.782 ----- RESID 20 (S): -4.926 0.231 0.073 -2.267 -0.047 -1.206 RESID 21 (D): -0.206 0.225 0.515 0.503 -1.077 0.151 RESID 22 (T): -6.207 0.550 0.677 -2.129 -0.085 0.178 RESID 23 (I): 0.005 -0.030 ----- -0.952 -2.363 0.646 RESID 24 (E): ----- 0.189 0.573 0.063 -1.379 ----- RESID 25 (N): 3.626 0.116 0.533 -0.666 -0.611 0.402 RESID 26 (V): 1.440 0.032 -0.257 0.165 -1.254 0.793 RESID 27 (K): 0.165 0.653 1.480 -0.942 1.005 0.415 RESID 28 (A): 1.326 0.121 1.123 0.042 -1.288 0.290 RESID 29 (K): 2.840 0.174 0.780 0.520 0.049 0.182 RESID 30 (I): -0.549 -0.086 3.026 0.261 -1.409 0.248 RESID 31 (Q): 8.010 0.074 1.575 0.803 -1.206 0.374 RESID 32 (D): 2.146 -0.146 -0.249 1.239 -0.780 0.372 RESID 33 (K): -4.210 0.094 0.117 -0.834 0.161 -0.564 RESID 34 (T): -1.591 0.361 0.344 0.059 2.187 0.160 RESID 35 (G): -0.597 ----- 0.817 -1.021 ----- 1.046 RESID 36 (L): 6.806 -0.187 ----- 0.935 -0.135 -0.042 RESID 37 (P): ----- 0.176 ----- -1.644 -0.330 ----- RESID 38 (P): ----- -0.176 -0.038 0.226 0.515 ----- RESID 39 (D): -3.816 -0.015 0.816 0.167 -1.086 0.087 RESID 40 (Q): -0.489 0.031 0.046 -0.008 -0.412 0.436 RESID 41 (Q): 0.315 -0.215 0.632 0.134 0.153 0.034 RESID 42 (R): 0.215 -0.021 -0.340 -0.666 -1.628 -0.219 RESID 43 (L): -1.562 0.254 -0.188 -0.959 0.060 0.167 RESID 44 (I): 0.349 0.135 1.173 -2.219 -1.248 1.040 RESID 45 (F): -3.025 0.333 -0.405 0.247 -0.203 -0.160 RESID 46 (A): 4.392 0.154 0.272 -1.326 -0.957 0.265 RESID 47 (G): -0.553 ----- -1.385 -0.399 ----- -0.195 RESID 48 (K): -0.270 0.344 -1.220 -2.475 0.326 -0.038 RESID 49 (Q): -0.538 -0.133 -0.206 -0.275 -1.471 0.044 RESID 50 (L): -2.304 0.179 0.439 -1.234 -1.487 0.534 RESID 51 (E): 3.387 0.030 0.644 0.581 -2.610 -0.398 RESID 52 (D): 0.702 -0.124 ----- 1.280 -0.825 -0.336 RESID 53 (G): ----- ----- 0.517 -0.241 ----- ----- RESID 54 (R): -0.714 -0.144 0.250 -1.069 -2.105 -0.170 RESID 55 (T): -3.301 0.559 0.154 -0.302 1.261 0.493 RESID 56 (L): -2.923 -0.045 2.377 -0.160 -1.442 -0.457 RESID 57 (S): 1.040 0.080 2.605 0.142 -0.396 -0.003 RESID 58 (D): 2.452 -0.130 0.432 0.836 -1.105 0.193 RESID 59 (Y): -0.648 0.282 -1.163 -1.077 1.116 0.004 RESID 60 (N): 2.514 0.075 -0.578 -0.839 0.222 0.424 RESID 61 (I): -1.152 -0.029 -0.814 -0.704 -1.530 -0.607 RESID 62 (Q): 0.287 -0.073 0.363 -0.603 -0.543 -0.262 RESID 63 (K): 0.193 -0.155 -0.940 1.107 -1.058 0.140 RESID 64 (E): -4.517 0.849 -0.244 0.982 -2.219 1.280 RESID 65 (S): 0.840 0.200 -2.482 0.798 0.627 0.377 RESID 66 (T): -5.407 0.574 -0.835 -0.962 0.293 0.096 RESID 67 (L): 0.894 0.516 -1.381 0.172 0.369 1.580 RESID 68 (H): 4.748 0.521 -0.327 -0.365 0.987 0.735 RESID 69 (I): -2.682 0.044 0.043 -1.314 1.335 0.348 RESID 70 (V): 4.151 -0.229 -0.724 -0.555 0.518 0.698 RESID 71 (W): -5.128 0.160 0.591 -0.639 0.149 -0.057 RESID 72 (R): -3.108 0.232 0.554 -0.187 -1.554 -0.077 RESID 73 (L): -2.200 -0.355 -0.060 0.808 -0.997 -0.140 RESID 74 (R): 0.702 0.146 -0.123 -0.689 -0.727 -0.130 RESID 75 (G): -0.035 ----- 0.663 -0.556 ----- -0.166 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 67 Average Difference: -0.046 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 80 Average Difference: -0.175 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 67 Average Difference: -0.050 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 74 Average Difference: 0.419 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 68 Average Difference: 0.570 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 67 Average Difference: -0.222 +/- 0.489 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 121.121 -0.007 RESID 2 (Q): HA 5.364 5.364 5.333 0.031 RESID 2 (Q): C 175.892 175.892 175.913 -0.021 RESID 2 (Q): CA 53.828 53.828 54.468 -0.640 RESID 2 (Q): CB 29.948 29.948 31.466 -1.518 RESID 2 (Q): H 8.384 8.384 8.380 0.004 RESID 3 (I): N 114.990 114.990 112.918 2.072 RESID 3 (I): HA 4.310 4.310 4.296 0.014 RESID 3 (I): C 172.645 172.645 173.928 -1.283 RESID 3 (I): CA 58.775 58.775 59.715 -0.940 RESID 3 (I): CB 41.364 41.364 41.621 -0.257 RESID 3 (I): H 8.392 8.392 8.355 0.037 RESID 4 (F): N 118.863 118.863 121.318 -2.455 RESID 4 (F): HA 5.548 5.548 5.082 0.467 RESID 4 (F): C 175.076 175.076 175.723 -0.647 RESID 4 (F): CA 55.060 55.060 54.570 0.490 RESID 4 (F): CB 40.410 40.410 39.658 0.752 RESID 4 (F): H 8.731 8.731 7.882 0.849 RESID 5 (V): N 119.550 119.550 116.848 2.702 RESID 5 (V): HA 5.055 5.055 4.557 0.498 RESID 5 (V): C 174.974 174.974 174.920 0.054 RESID 5 (V): CA 59.904 59.904 60.367 -0.463 RESID 5 (V): CB 33.375 33.375 33.974 -0.599 RESID 5 (V): H 9.155 9.155 8.237 0.918 RESID 6 (K): N 129.015 129.015 126.758 2.257 RESID 6 (K): HA 4.977 4.977 4.447 0.530 RESID 6 (K): C 176.045 176.045 176.318 -0.273 RESID 6 (K): CA 54.697 54.697 55.876 -1.179 RESID 6 (K): CB 34.391 34.391 33.423 0.968 RESID 6 (K): H 9.078 9.078 8.012 1.066 RESID 7 (G): N 111.500 111.500 113.192 -1.692 RESID 7 (G): C 175.552 175.552 175.052 0.500 RESID 7 (G): CA 43.924 43.924 43.680 0.244 RESID 7 (G): H 8.649 8.649 7.986 0.663 RESID 8 (L): N 120.313 120.313 119.088 1.225 RESID 8 (L): HA 4.303 4.303 4.203 0.100 RESID 8 (L): CA 56.498 56.498 57.468 -0.970 RESID 8 (L): CB 41.779 41.779 41.953 -0.174 RESID 8 (L): H 8.562 8.562 8.568 -0.006 RESID 9 (T): HA 4.564 4.564 4.293 0.271 RESID 9 (T): C 175.093 175.093 175.669 -0.576 RESID 9 (T): CA 60.451 60.451 62.101 -1.650 RESID 9 (T): CB 69.020 69.020 68.872 0.148 RESID 10 (G): N 109.154 109.154 110.283 -1.129 RESID 10 (G): C 174.039 174.039 174.263 -0.224 RESID 10 (G): CA 44.836 44.836 44.847 -0.011 RESID 10 (G): H 8.123 8.123 7.540 0.583 RESID 11 (K): N 120.968 120.968 122.407 -1.439 RESID 11 (K): HA 4.800 4.800 4.229 0.571 RESID 11 (K): CA 55.640 55.640 56.638 -0.998 RESID 11 (K): CB 32.390 32.390 32.661 -0.271 RESID 11 (K): H 8.021 8.021 7.588 0.433 RESID 12 (T): HA 5.006 5.006 5.093 -0.087 RESID 12 (T): C 174.362 174.362 175.116 -0.754 RESID 12 (T): CA 61.969 61.969 60.816 1.153 RESID 12 (T): CB 61.769 61.769 69.815 -8.046 RESID 13 (T): N 124.317 124.317 122.247 2.070 RESID 13 (T): HA 4.721 4.721 4.557 0.164 RESID 13 (T): C 173.104 173.104 174.357 -1.253 RESID 13 (T): CA 61.786 61.786 61.313 0.473 RESID 13 (T): CB 70.179 70.179 70.117 0.062 RESID 13 (T): H 9.028 9.028 8.199 0.829 RESID 14 (T): N 122.168 122.168 120.335 1.833 RESID 14 (T): HA 5.055 5.055 4.810 0.245 RESID 14 (T): C 173.274 173.274 174.140 -0.866 RESID 14 (T): CA 61.284 61.284 62.291 -1.007 RESID 14 (T): CB 69.510 69.510 69.027 0.483 RESID 14 (T): H 8.731 8.731 8.610 0.121 RESID 15 (L): N 125.117 125.117 127.470 -2.353 RESID 15 (L): HA 4.772 4.772 4.685 0.087 RESID 15 (L): C 174.702 174.702 175.501 -0.799 RESID 15 (L): CA 52.451 52.451 53.770 -1.319 RESID 15 (L): CB 46.271 46.271 45.330 0.941 RESID 15 (L): H 8.912 8.912 8.949 -0.037 RESID 16 (E): N 122.278 122.278 123.634 -1.356 RESID 16 (E): HA 4.994 4.994 4.647 0.347 RESID 16 (E): C 175.926 175.926 175.726 0.200 RESID 16 (E): CA 55.060 55.060 56.124 -1.064 RESID 16 (E): CB 28.484 28.484 30.215 -1.731 RESID 16 (E): H 8.224 8.224 8.628 -0.404 RESID 17 (V): N 116.959 116.959 120.954 -3.995 RESID 17 (V): HA 4.776 4.776 4.533 0.243 RESID 17 (V): C 173.767 173.767 174.234 -0.467 RESID 17 (V): CA 58.205 58.205 60.136 -1.931 RESID 17 (V): CB 35.869 35.869 35.132 0.737 RESID 17 (V): H 8.881 8.881 7.803 1.078 RESID 18 (E): N 118.016 118.016 121.133 -3.117 RESID 18 (E): HA 5.062 5.062 4.729 0.333 RESID 18 (E): CA 52.483 52.483 53.400 -0.916 RESID 18 (E): CB 30.593 30.593 32.027 -1.434 RESID 18 (E): H 8.492 8.492 8.610 -0.118 RESID 19 (P): HA 4.182 4.182 4.243 -0.061 RESID 19 (P): C 175.297 175.297 177.547 -2.250 RESID 19 (P): CA 64.890 64.890 65.540 -0.650 RESID 19 (P): CB 31.116 31.116 31.989 -0.874 RESID 20 (S): N 103.828 103.828 111.324 -7.496 RESID 20 (S): HA 4.437 4.437 4.302 0.135 RESID 20 (S): C 174.447 174.447 173.621 0.826 RESID 20 (S): CA 56.743 56.743 59.228 -2.485 RESID 20 (S): CB 62.880 62.880 62.908 -0.028 RESID 20 (S): H 7.103 7.103 8.281 -1.179 RESID 21 (D): N 123.913 123.913 122.192 1.721 RESID 21 (D): HA 4.738 4.738 4.682 0.056 RESID 21 (D): C 176.402 176.402 175.315 1.087 RESID 21 (D): CA 55.390 55.390 54.065 1.325 RESID 21 (D): CB 40.370 40.370 41.940 -1.570 RESID 21 (D): H 8.045 8.045 7.710 0.335 RESID 22 (T): N 109.500 109.500 115.051 -5.551 RESID 22 (T): HA 4.938 4.938 4.486 0.452 RESID 22 (T): C 176.555 176.555 176.049 0.506 RESID 22 (T): CA 59.079 59.079 60.339 -1.260 RESID 22 (T): CB 70.433 70.433 70.597 -0.164 RESID 22 (T): H 7.967 7.967 8.145 -0.178 RESID 23 (I): N 121.579 121.579 122.194 -0.615 RESID 23 (I): HA 3.692 3.692 3.721 -0.029 RESID 23 (I): CA 61.819 61.819 62.928 -1.109 RESID 23 (I): CB 33.920 33.920 36.253 -2.333 RESID 23 (I): H 8.628 8.628 8.075 0.553 RESID 24 (E): HA 3.954 3.954 3.819 0.135 RESID 24 (E): C 179.002 179.002 178.678 0.324 RESID 24 (E): CA 60.330 60.330 60.158 0.172 RESID 24 (E): CB 27.940 27.940 29.280 -1.340 RESID 25 (N): N 121.468 121.468 117.611 3.857 RESID 25 (N): HA 4.620 4.620 4.523 0.097 RESID 25 (N): C 178.322 178.322 177.759 0.563 RESID 25 (N): CA 55.244 55.244 55.903 -0.659 RESID 25 (N): CB 37.760 37.760 38.318 -0.558 RESID 25 (N): H 7.953 7.953 7.590 0.363 RESID 26 (V): N 122.536 122.536 120.550 1.986 RESID 26 (V): HA 3.484 3.484 3.525 -0.041 RESID 26 (V): C 177.812 177.812 178.209 -0.397 RESID 26 (V): CA 67.046 67.046 66.937 0.109 RESID 26 (V): CB 30.300 30.300 31.070 -0.770 RESID 26 (V): H 8.312 8.312 7.657 0.655 RESID 27 (K): N 119.303 119.303 119.498 -0.195 RESID 27 (K): HA 4.587 4.587 3.958 0.629 RESID 27 (K): C 180.277 180.277 178.817 1.460 RESID 27 (K): CA 58.883 58.883 59.877 -0.994 RESID 27 (K): CB 33.103 33.103 32.078 1.025 RESID 27 (K): H 8.742 8.742 8.639 0.103 RESID 28 (A): N 123.505 123.505 122.162 1.343 RESID 28 (A): HA 4.230 4.230 4.138 0.092 RESID 28 (A): C 180.215 180.215 178.915 1.300 RESID 28 (A): CA 54.840 54.840 54.639 0.201 RESID 28 (A): CB 17.096 17.096 18.425 -1.329 RESID 28 (A): H 7.877 7.877 7.520 0.357 RESID 29 (K): N 120.598 120.598 117.613 2.985 RESID 29 (K): HA 4.250 4.250 4.257 -0.007 RESID 29 (K): C 180.229 180.229 179.532 0.697 RESID 29 (K): CA 59.142 59.142 58.537 0.605 RESID 29 (K): CB 32.520 32.520 32.602 -0.082 RESID 29 (K): H 7.927 7.927 7.835 0.092 RESID 30 (I): N 121.068 121.068 121.236 -0.168 RESID 30 (I): HA 3.580 3.580 3.672 -0.092 RESID 30 (I): C 180.286 180.286 177.745 2.541 RESID 30 (I): CA 65.377 65.377 64.985 0.392 RESID 30 (I): CB 36.440 36.440 37.830 -1.390 RESID 30 (I): H 8.614 8.614 8.494 0.120 RESID 31 (Q): N 126.930 126.930 119.253 7.677 RESID 31 (Q): HA 3.997 3.997 3.898 0.099 RESID 31 (Q): C 178.844 178.844 177.328 1.516 RESID 31 (Q): CA 59.186 59.186 58.414 0.771 RESID 31 (Q): CB 27.100 27.100 28.134 -1.034 RESID 31 (Q): H 8.756 8.756 8.209 0.547 RESID 32 (D): N 120.549 120.549 118.972 1.577 RESID 32 (D): HA 4.414 4.414 4.539 -0.125 RESID 32 (D): C 177.501 177.501 177.889 -0.388 RESID 32 (D): CA 57.031 57.031 56.217 0.814 RESID 32 (D): CB 40.370 40.370 40.821 -0.451 RESID 32 (D): H 8.033 8.033 7.740 0.293 RESID 33 (K): N 113.834 113.834 117.638 -3.804 RESID 33 (K): HA 4.333 4.333 4.410 -0.077 RESID 33 (K): C 178.038 178.038 177.093 0.945 RESID 33 (K): CA 56.860 56.860 56.814 0.046 RESID 33 (K): CB 33.360 33.360 33.257 0.103 RESID 33 (K): H 7.386 7.386 8.308 -0.922 RESID 34 (T): N 106.465 106.465 109.895 -3.430 RESID 34 (T): HA 4.718 4.718 4.293 0.425 RESID 34 (T): C 175.819 175.819 175.301 0.518 RESID 34 (T): CA 62.179 62.179 61.990 0.188 RESID 34 (T): CB 72.477 72.477 70.117 2.360 RESID 34 (T): H 8.263 8.263 7.711 0.552 RESID 35 (G): N 112.744 112.744 113.546 -0.802 RESID 35 (G): C 174.166 174.166 173.471 0.695 RESID 35 (G): CA 44.606 44.606 45.904 -1.298 RESID 35 (G): H 8.810 8.810 8.191 0.619 RESID 36 (L): N 125.200 125.200 119.247 5.953 RESID 36 (L): HA 4.535 4.535 4.636 -0.101 RESID 36 (L): CA 52.084 52.084 51.094 0.990 RESID 36 (L): CB 42.445 42.445 42.363 0.082 RESID 36 (L): H 7.614 7.614 7.646 -0.032 RESID 37 (P): HA 4.664 4.664 4.517 0.147 RESID 37 (P): CA 60.900 60.900 62.693 -1.793 RESID 37 (P): CB 30.870 30.870 31.341 -0.471 RESID 38 (P): HA 4.150 4.150 4.390 -0.240 RESID 38 (P): C 178.123 178.123 177.521 0.602 RESID 38 (P): CA 65.601 65.601 64.885 0.716 RESID 38 (P): CB 32.400 32.400 31.997 0.403 RESID 39 (D): N 113.380 113.380 115.308 -1.928 RESID 39 (D): HA 4.477 4.477 4.578 -0.101 RESID 39 (D): C 176.823 176.823 176.903 -0.080 RESID 39 (D): CA 55.050 55.050 55.151 -0.101 RESID 39 (D): CB 39.150 39.150 39.855 -0.705 RESID 39 (D): H 8.518 8.518 8.837 -0.319 RESID 40 (Q): N 116.933 116.933 117.182 -0.249 RESID 40 (Q): HA 4.545 4.545 4.638 -0.093 RESID 40 (Q): C 174.900 174.900 174.677 0.223 RESID 40 (Q): CA 54.940 54.940 55.232 -0.292 RESID 40 (Q): CB 29.160 29.160 29.844 -0.684 RESID 40 (Q): H 7.864 7.864 7.546 0.318 RESID 41 (Q): N 118.389 118.389 118.731 -0.342 RESID 41 (Q): HA 4.381 4.381 4.491 -0.110 RESID 41 (Q): C 175.848 175.848 174.727 1.121 RESID 41 (Q): CA 55.276 55.276 55.160 0.116 RESID 41 (Q): CB 30.840 30.840 30.744 0.096 RESID 41 (Q): H 7.446 7.446 7.186 0.260 RESID 42 (R): N 123.499 123.499 123.886 -0.387 RESID 42 (R): HA 4.561 4.561 4.570 -0.009 RESID 42 (R): C 173.812 173.812 174.205 -0.393 RESID 42 (R): CA 54.933 54.933 55.593 -0.659 RESID 42 (R): CB 30.807 30.807 32.842 -2.035 RESID 42 (R): H 8.408 8.408 8.632 -0.224 RESID 43 (L): N 124.567 124.567 124.845 -0.278 RESID 43 (L): HA 5.361 5.361 4.942 0.419 RESID 43 (L): C 175.353 175.353 175.393 -0.040 RESID 43 (L): CA 52.573 52.573 53.870 -1.297 RESID 43 (L): CB 44.714 44.714 44.597 0.117 RESID 43 (L): H 8.859 8.859 8.683 0.176 RESID 44 (I): N 122.662 122.662 122.663 -0.001 RESID 44 (I): HA 5.000 5.000 4.876 0.124 RESID 44 (I): C 175.579 175.579 174.353 1.226 RESID 44 (I): CA 58.310 58.310 60.495 -2.185 RESID 44 (I): CB 40.528 40.528 41.811 -1.283 RESID 44 (I): H 9.206 9.206 8.206 1.000 RESID 45 (F): N 124.709 124.709 128.217 -3.508 RESID 45 (F): HA 5.238 5.238 4.938 0.300 RESID 45 (F): C 174.561 174.561 175.326 -0.765 RESID 45 (F): CA 55.849 55.849 55.737 0.112 RESID 45 (F): CB 42.890 42.890 42.163 0.727 RESID 45 (F): H 8.828 8.828 8.965 -0.137 RESID 46 (A): N 132.860 132.860 129.629 3.231 RESID 46 (A): HA 3.751 3.751 3.692 0.059 RESID 46 (A): C 177.247 177.247 176.927 0.320 RESID 46 (A): CA 51.858 51.858 52.718 -0.860 RESID 46 (A): CB 15.885 15.885 16.366 -0.481 RESID 46 (A): H 9.010 9.010 9.172 -0.162 RESID 47 (G): N 102.630 102.630 103.238 -0.608 RESID 47 (G): C 173.643 173.643 174.569 -0.926 RESID 47 (G): CA 44.703 44.703 45.065 -0.362 RESID 47 (G): H 8.089 8.089 8.542 -0.453 RESID 48 (K): N 122.237 122.237 122.905 -0.668 RESID 48 (K): HA 4.667 4.667 4.420 0.247 RESID 48 (K): C 174.519 174.519 175.238 -0.719 RESID 48 (K): CA 54.001 54.001 55.691 -1.690 RESID 48 (K): CB 33.550 33.550 33.642 -0.092 RESID 48 (K): H 8.028 8.028 7.648 0.380 RESID 49 (Q): N 123.092 123.092 125.919 -2.827 RESID 49 (Q): HA 4.497 4.497 4.627 -0.130 RESID 49 (Q): C 175.635 175.635 175.664 -0.029 RESID 49 (Q): CA 55.390 55.390 55.590 -0.200 RESID 49 (Q): CB 28.407 28.407 29.939 -1.532 RESID 49 (Q): H 8.643 8.643 8.677 -0.034 RESID 50 (L): N 125.507 125.507 128.577 -3.070 RESID 50 (L): HA 4.153 4.153 4.103 0.050 RESID 50 (L): C 176.611 176.611 176.587 0.024 RESID 50 (L): CA 53.571 53.571 54.548 -0.977 RESID 50 (L): CB 40.803 40.803 41.869 -1.066 RESID 50 (L): H 8.544 8.544 7.994 0.550 RESID 51 (E): N 123.223 123.223 120.652 2.571 RESID 51 (E): HA 4.609 4.609 4.624 -0.015 RESID 51 (E): C 175.226 175.226 174.989 0.237 RESID 51 (E): CA 55.480 55.480 54.157 1.323 RESID 51 (E): CB 31.300 31.300 33.223 -1.923 RESID 51 (E): H 8.410 8.410 9.259 -0.849 RESID 52 (D): N 120.438 120.438 121.180 -0.742 RESID 52 (D): HA 4.433 4.433 4.454 -0.021 RESID 52 (D): CA 55.992 55.992 54.763 1.229 RESID 52 (D): CB 40.080 40.080 40.013 0.067 RESID 52 (D): H 8.202 8.202 8.697 -0.495 RESID 53 (G): C 174.703 174.703 173.911 0.792 RESID 53 (G): CA 44.809 44.809 44.963 -0.154 RESID 54 (R): N 119.424 119.424 120.989 -1.565 RESID 54 (R): HA 4.796 4.796 4.959 -0.163 RESID 54 (R): C 175.226 175.226 174.887 0.339 RESID 54 (R): CA 53.567 53.567 54.050 -0.483 RESID 54 (R): CB 31.960 31.960 34.553 -2.593 RESID 54 (R): H 7.485 7.485 7.758 -0.273 RESID 55 (T): N 109.146 109.146 111.685 -2.539 RESID 55 (T): HA 5.330 5.330 4.773 0.557 RESID 55 (T): C 176.484 176.484 175.804 0.680 RESID 55 (T): CA 59.151 59.151 59.607 -0.456 RESID 55 (T): CB 71.868 71.868 70.990 0.878 RESID 55 (T): H 8.915 8.915 8.293 0.622 RESID 56 (L): N 117.771 117.771 120.089 -2.318 RESID 56 (L): HA 4.124 4.124 4.167 -0.043 RESID 56 (L): C 180.611 180.611 178.769 1.842 RESID 56 (L): CA 57.975 57.975 58.311 -0.336 RESID 56 (L): CB 39.776 39.776 41.328 -1.552 RESID 56 (L): H 8.192 8.192 8.502 -0.310 RESID 57 (S): N 113.230 113.230 112.530 0.700 RESID 57 (S): HA 4.323 4.323 4.185 0.138 RESID 57 (S): C 178.166 178.166 175.731 2.435 RESID 57 (S): CA 60.523 60.523 61.078 -0.555 RESID 57 (S): CB 61.940 61.940 62.587 -0.647 RESID 57 (S): H 8.423 8.423 8.145 0.278 RESID 58 (D): N 124.565 124.565 122.694 1.871 RESID 58 (D): HA 4.342 4.342 4.502 -0.160 RESID 58 (D): C 177.303 177.303 178.358 -1.055 RESID 58 (D): CA 56.860 56.860 56.348 0.512 RESID 58 (D): CB 39.787 39.787 40.850 -1.063 RESID 58 (D): H 7.945 7.945 7.562 0.383 RESID 59 (Y): N 115.843 115.843 118.578 -2.735 RESID 59 (Y): HA 4.696 4.696 4.432 0.264 RESID 59 (Y): C 174.590 174.590 175.578 -0.988 RESID 59 (Y): CA 57.745 57.745 58.750 -1.005 RESID 59 (Y): CB 39.430 39.430 38.196 1.234 RESID 59 (Y): H 7.311 7.311 7.567 -0.256 RESID 60 (N): N 115.827 115.827 115.151 0.676 RESID 60 (N): HA 4.407 4.407 4.357 0.050 RESID 60 (N): C 174.165 174.165 174.537 -0.372 RESID 60 (N): CA 53.583 53.583 54.081 -0.498 RESID 60 (N): CB 36.726 36.726 37.355 -0.629 RESID 60 (N): H 8.161 8.161 7.657 0.504 RESID 61 (I): N 118.960 118.960 119.976 -1.016 RESID 61 (I): HA 3.403 3.403 3.534 -0.131 RESID 61 (I): C 174.378 174.378 175.294 -0.916 RESID 61 (I): CA 61.926 61.926 62.607 -0.681 RESID 61 (I): CB 36.259 36.259 37.436 -1.177 RESID 61 (I): H 7.211 7.211 8.008 -0.797 RESID 62 (Q): N 124.901 124.901 125.853 -0.952 RESID 62 (Q): HA 4.588 4.588 4.628 -0.040 RESID 62 (Q): C 175.611 175.611 175.495 0.116 RESID 62 (Q): CA 53.110 53.110 53.891 -0.781 RESID 62 (Q): CB 31.093 31.093 30.909 0.184 RESID 62 (Q): H 7.665 7.665 7.919 -0.254 RESID 63 (K): N 120.318 120.318 119.707 0.611 RESID 63 (K): HA 4.034 4.034 4.236 -0.202 RESID 63 (K): C 175.880 175.880 176.766 -0.886 RESID 63 (K): CA 57.460 57.460 56.291 1.169 RESID 63 (K): CB 31.860 31.860 33.063 -1.203 RESID 63 (K): H 8.473 8.473 8.200 0.273 RESID 64 (E): N 114.842 114.842 119.247 -4.405 RESID 64 (E): HA 3.426 3.426 2.450 0.976 RESID 64 (E): C 175.202 175.202 175.463 -0.261 RESID 64 (E): CA 57.814 57.814 56.792 1.022 RESID 64 (E): CB 25.451 25.451 27.699 -2.248 RESID 64 (E): H 9.299 9.299 7.973 1.326 RESID 65 (S): N 115.119 115.119 114.536 0.583 RESID 65 (S): HA 4.712 4.712 4.481 0.231 RESID 65 (S): C 171.974 171.974 174.416 -2.442 RESID 65 (S): CA 60.390 60.390 59.476 0.914 RESID 65 (S): CB 64.259 64.259 63.498 0.761 RESID 65 (S): H 7.778 7.778 7.394 0.384 RESID 66 (T): N 117.698 117.698 123.383 -5.685 RESID 66 (T): HA 5.342 5.342 4.724 0.618 RESID 66 (T): C 173.567 173.567 174.374 -0.807 RESID 66 (T): CA 61.850 61.850 62.953 -1.103 RESID 66 (T): CB 69.772 69.772 69.447 0.325 RESID 66 (T): H 8.764 8.764 8.679 0.085 RESID 67 (L): N 127.655 127.655 126.730 0.925 RESID 67 (L): HA 5.142 5.142 4.534 0.608 RESID 67 (L): C 175.119 175.119 176.407 -1.288 RESID 67 (L): CA 53.220 53.220 52.929 0.291 RESID 67 (L): CB 43.799 43.799 43.367 0.432 RESID 67 (L): H 9.400 9.400 7.771 1.629 RESID 68 (H): N 120.510 120.510 115.460 5.050 RESID 68 (H): HA 5.423 5.423 4.896 0.527 RESID 68 (H): C 174.246 174.246 174.514 -0.268 RESID 68 (H): CA 55.082 55.082 55.427 -0.345 RESID 68 (H): CB 32.310 32.310 31.584 0.726 RESID 68 (H): H 9.128 9.128 8.354 0.774 RESID 69 (I): N 120.349 120.349 126.760 -6.411 RESID 69 (I): HA 5.173 5.173 4.656 0.517 RESID 69 (I): C 174.800 174.800 175.389 -0.589 RESID 69 (I): CA 58.474 58.474 60.683 -2.209 RESID 69 (I): CB 40.092 40.092 38.827 1.265 RESID 69 (I): H 8.369 8.369 7.965 0.404 RESID 70 (V): N 126.551 126.551 128.323 -1.772 RESID 70 (V): HA 4.367 4.367 4.321 0.046 RESID 70 (V): C 174.467 174.467 174.669 -0.202 RESID 70 (V): CA 60.299 60.299 61.656 -1.357 RESID 70 (V): CB 33.550 33.550 32.919 0.631 RESID 70 (V): H 8.944 8.944 8.410 0.534 RESID 71 (W): N 125.438 125.438 130.562 -5.124 RESID 71 (W): HA 5.108 5.108 4.902 0.206 RESID 71 (W): C 175.797 175.797 174.551 1.246 RESID 71 (W): CA 55.745 55.745 57.059 -1.314 RESID 71 (W): CB 30.099 30.099 31.050 -0.951 RESID 71 (W): H 8.425 8.425 8.488 -0.063 RESID 72 (R): N 125.700 125.700 127.558 -1.858 RESID 72 (R): HA 4.283 4.283 4.038 0.245 RESID 72 (R): C 174.661 174.661 174.315 0.346 RESID 72 (R): CA 55.057 55.057 55.091 -0.034 RESID 72 (R): CB 30.560 30.560 31.917 -1.357 RESID 72 (R): H 8.261 8.261 8.206 0.055 RESID 73 (L): N 123.370 123.370 124.149 -0.779 RESID 73 (L): HA 4.220 4.220 4.364 -0.144 RESID 73 (L): C 177.072 177.072 176.988 0.084 RESID 73 (L): CA 54.630 54.630 54.112 0.518 RESID 73 (L): CB 41.642 41.642 42.068 -0.426 RESID 73 (L): H 7.901 7.901 8.182 -0.281 RESID 74 (R): N 121.200 121.200 122.872 -1.672 RESID 74 (R): HA 4.287 4.287 4.311 -0.024 RESID 74 (R): C 176.609 176.609 177.030 -0.421 RESID 74 (R): CA 55.770 55.770 56.260 -0.490 RESID 74 (R): CB 29.900 29.900 30.931 -1.031 RESID 74 (R): H 8.211 8.211 8.507 -0.296 RESID 75 (G): N 110.833 110.833 112.605 -1.772 RESID 75 (G): C 173.520 173.520 173.679 -0.159 RESID 75 (G): CA 44.581 44.581 44.749 -0.168 RESID 75 (G): H 8.434 8.434 8.562 -0.128 N HA C CA CB H RESID 3 (I): 2.072 0.014 -1.283 -0.940 -0.257 0.037 RESID 4 (F): -2.455 0.467 -0.647 0.490 0.752 0.849 RESID 5 (V): 2.702 0.498 0.054 -0.463 -0.599 0.918 RESID 6 (K): 2.257 0.530 -0.273 -1.179 0.968 1.066 RESID 7 (G): -1.692 ----- 0.500 0.244 ----- 0.663 RESID 8 (L): 1.225 0.100 ----- -0.970 -0.174 -0.006 RESID 9 (T): ----- 0.271 -0.576 -1.650 0.148 ----- RESID 10 (G): -1.129 ----- -0.224 -0.011 ----- 0.583 RESID 11 (K): -1.439 0.571 ----- -0.998 -0.271 0.433 RESID 12 (T): ----- -0.087 -0.754 1.153 -8.046 ----- RESID 13 (T): 2.070 0.164 -1.253 0.473 0.062 0.829 RESID 14 (T): 1.833 0.245 -0.866 -1.007 0.483 0.121 RESID 15 (L): -2.353 0.087 -0.799 -1.319 0.941 -0.037 RESID 16 (E): -1.356 0.347 0.200 -1.064 -1.731 -0.404 RESID 17 (V): -3.995 0.243 -0.467 -1.931 0.737 1.078 RESID 18 (E): -3.117 0.333 ----- -0.916 -1.434 -0.118 RESID 19 (P): ----- -0.061 -2.250 -0.650 -0.874 ----- RESID 20 (S): -7.496 0.135 0.826 -2.485 -0.028 -1.179 RESID 21 (D): 1.721 0.056 1.087 1.325 -1.570 0.335 RESID 22 (T): -5.551 0.452 0.506 -1.260 -0.164 -0.178 RESID 23 (I): -0.615 -0.029 ----- -1.109 -2.333 0.553 RESID 24 (E): ----- 0.135 0.324 0.172 -1.340 ----- RESID 25 (N): 3.857 0.097 0.563 -0.659 -0.558 0.363 RESID 26 (V): 1.986 -0.041 -0.397 0.109 -0.770 0.655 RESID 27 (K): -0.195 0.629 1.460 -0.994 1.025 0.103 RESID 28 (A): 1.343 0.092 1.300 0.201 -1.329 0.357 RESID 29 (K): 2.985 -0.007 0.697 0.605 -0.082 0.092 RESID 30 (I): -0.168 -0.092 2.541 0.392 -1.390 0.120 RESID 31 (Q): 7.677 0.099 1.516 0.771 -1.034 0.547 RESID 32 (D): 1.577 -0.125 -0.388 0.814 -0.451 0.293 RESID 33 (K): -3.804 -0.077 0.945 0.046 0.103 -0.922 RESID 34 (T): -3.430 0.425 0.518 0.188 2.360 0.552 RESID 35 (G): -0.802 ----- 0.695 -1.298 ----- 0.619 RESID 36 (L): 5.953 -0.101 ----- 0.990 0.082 -0.032 RESID 37 (P): ----- 0.147 ----- -1.793 -0.471 ----- RESID 38 (P): ----- -0.240 0.602 0.716 0.403 ----- RESID 39 (D): -1.928 -0.101 -0.080 -0.101 -0.705 -0.319 RESID 40 (Q): -0.249 -0.093 0.223 -0.292 -0.684 0.318 RESID 41 (Q): -0.342 -0.110 1.121 0.116 0.096 0.260 RESID 42 (R): -0.387 -0.009 -0.393 -0.659 -2.035 -0.224 RESID 43 (L): -0.278 0.419 -0.040 -1.297 0.117 0.176 RESID 44 (I): -0.001 0.124 1.226 -2.185 -1.283 1.000 RESID 45 (F): -3.508 0.300 -0.765 0.112 0.727 -0.137 RESID 46 (A): 3.231 0.059 0.320 -0.860 -0.481 -0.162 RESID 47 (G): -0.608 ----- -0.926 -0.362 ----- -0.453 RESID 48 (K): -0.668 0.247 -0.719 -1.690 -0.092 0.380 RESID 49 (Q): -2.827 -0.130 -0.029 -0.200 -1.532 -0.034 RESID 50 (L): -3.070 0.050 0.024 -0.977 -1.066 0.550 RESID 51 (E): 2.571 -0.015 0.237 1.323 -1.923 -0.849 RESID 52 (D): -0.742 -0.021 ----- 1.229 0.067 -0.495 RESID 53 (G): ----- ----- 0.792 -0.154 ----- ----- RESID 54 (R): -1.565 -0.163 0.339 -0.483 -2.593 -0.273 RESID 55 (T): -2.539 0.557 0.680 -0.456 0.878 0.622 RESID 56 (L): -2.318 -0.043 1.842 -0.336 -1.552 -0.310 RESID 57 (S): 0.700 0.138 2.435 -0.555 -0.647 0.278 RESID 58 (D): 1.871 -0.160 -1.055 0.512 -1.063 0.383 RESID 59 (Y): -2.735 0.264 -0.988 -1.005 1.234 -0.256 RESID 60 (N): 0.676 0.050 -0.372 -0.498 -0.629 0.504 RESID 61 (I): -1.016 -0.131 -0.916 -0.681 -1.177 -0.797 RESID 62 (Q): -0.952 -0.040 0.116 -0.781 0.184 -0.254 RESID 63 (K): 0.611 -0.202 -0.886 1.169 -1.203 0.273 RESID 64 (E): -4.405 0.976 -0.261 1.022 -2.248 1.326 RESID 65 (S): 0.583 0.231 -2.442 0.914 0.761 0.384 RESID 66 (T): -5.685 0.618 -0.807 -1.103 0.325 0.085 RESID 67 (L): 0.925 0.608 -1.288 0.291 0.432 1.629 RESID 68 (H): 5.050 0.527 -0.268 -0.345 0.726 0.774 RESID 69 (I): -6.411 0.517 -0.589 -2.209 1.265 0.404 RESID 70 (V): -1.772 0.046 -0.202 -1.357 0.631 0.534 RESID 71 (W): -5.124 0.206 1.246 -1.314 -0.951 -0.063 RESID 72 (R): -1.858 0.245 0.346 -0.034 -1.357 0.055 RESID 73 (L): -0.779 -0.144 0.084 0.518 -0.426 -0.281 RESID 74 (R): -1.672 -0.024 -0.421 -0.490 -1.031 -0.296 RESID 75 (G): -1.772 ----- -0.159 -0.168 ----- -0.128 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 67 Average Difference: 0.587 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 80 Average Difference: -0.185 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 67 Average Difference: -0.023 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 74 Average Difference: 0.379 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 68 Average Difference: 0.523 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 67 Average Difference: -0.192 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.114 121.114 121.019 0.095 RESID 2 (Q): HA 5.364 5.364 5.074 0.290 RESID 2 (Q): C 175.892 175.892 175.562 0.330 RESID 2 (Q): CA 53.828 53.828 54.629 -0.801 RESID 2 (Q): CB 29.948 29.948 31.006 -1.058 RESID 2 (Q): H 8.384 8.384 8.097 0.287 RESID 3 (I): N 114.990 114.990 112.864 2.126 RESID 3 (I): HA 4.310 4.310 4.294 0.016 RESID 3 (I): C 172.645 172.645 174.196 -1.551 RESID 3 (I): CA 58.775 58.775 59.719 -0.944 RESID 3 (I): CB 41.364 41.364 41.325 0.038 RESID 3 (I): H 8.392 8.392 7.888 0.504 RESID 4 (F): N 118.863 118.863 122.596 -3.733 RESID 4 (F): HA 5.548 5.548 5.299 0.249 RESID 4 (F): C 175.076 175.076 176.395 -1.319 RESID 4 (F): CA 55.060 55.060 53.899 1.161 RESID 4 (F): CB 40.410 40.410 38.841 1.569 RESID 4 (F): H 8.731 8.731 7.764 0.967 RESID 5 (V): N 119.550 119.550 118.762 0.788 RESID 5 (V): HA 5.055 5.055 4.254 0.801 RESID 5 (V): C 174.974 174.974 174.930 0.044 RESID 5 (V): CA 59.904 59.904 61.631 -1.727 RESID 5 (V): CB 33.375 33.375 31.569 1.806 RESID 5 (V): H 9.155 9.155 8.951 0.204 RESID 6 (K): N 129.015 129.015 127.788 1.227 RESID 6 (K): HA 4.977 4.977 4.595 0.382 RESID 6 (K): C 176.045 176.045 176.317 -0.272 RESID 6 (K): CA 54.697 54.697 55.274 -0.577 RESID 6 (K): CB 34.391 34.391 34.061 0.330 RESID 6 (K): H 9.078 9.078 7.851 1.227 RESID 7 (G): N 111.500 111.500 112.171 -0.671 RESID 7 (G): C 175.552 175.552 175.164 0.388 RESID 7 (G): CA 43.924 43.924 43.846 0.078 RESID 7 (G): H 8.649 8.649 8.288 0.361 RESID 8 (L): N 120.313 120.313 118.820 1.493 RESID 8 (L): HA 4.303 4.303 4.190 0.113 RESID 8 (L): CA 56.498 56.498 56.812 -0.314 RESID 8 (L): CB 41.779 41.779 42.056 -0.278 RESID 8 (L): H 8.562 8.562 8.653 -0.091 RESID 9 (T): HA 4.564 4.564 4.425 0.139 RESID 9 (T): C 175.093 175.093 175.513 -0.420 RESID 9 (T): CA 60.451 60.451 61.530 -1.079 RESID 9 (T): CB 69.020 69.020 69.796 -0.776 RESID 10 (G): N 109.154 109.154 110.990 -1.836 RESID 10 (G): C 174.039 174.039 173.951 0.088 RESID 10 (G): CA 44.836 44.836 44.543 0.293 RESID 10 (G): H 8.123 8.123 7.933 0.190 RESID 11 (K): N 120.968 120.968 120.578 0.390 RESID 11 (K): HA 4.800 4.800 4.381 0.419 RESID 11 (K): CA 55.640 55.640 55.914 -0.274 RESID 11 (K): CB 32.390 32.390 33.110 -0.720 RESID 11 (K): H 8.021 8.021 8.167 -0.146 RESID 12 (T): HA 5.006 5.006 4.641 0.365 RESID 12 (T): C 174.362 174.362 174.762 -0.400 RESID 12 (T): CA 61.969 61.969 62.994 -1.025 RESID 12 (T): CB 61.769 61.769 69.570 -7.801 RESID 13 (T): N 124.317 124.317 116.613 7.704 RESID 13 (T): HA 4.721 4.721 4.617 0.104 RESID 13 (T): C 173.104 173.104 172.907 0.197 RESID 13 (T): CA 61.786 61.786 61.902 -0.116 RESID 13 (T): CB 70.179 70.179 71.534 -1.355 RESID 13 (T): H 9.028 9.028 8.336 0.692 RESID 14 (T): N 122.168 122.168 116.166 6.002 RESID 14 (T): HA 5.055 5.055 5.376 -0.321 RESID 14 (T): C 173.274 173.274 174.255 -0.981 RESID 14 (T): CA 61.284 61.284 60.376 0.908 RESID 14 (T): CB 69.510 69.510 70.410 -0.900 RESID 14 (T): H 8.731 8.731 8.275 0.456 RESID 15 (L): N 125.117 125.117 123.603 1.514 RESID 15 (L): HA 4.772 4.772 4.658 0.114 RESID 15 (L): C 174.702 174.702 175.810 -1.108 RESID 15 (L): CA 52.451 52.451 54.157 -1.706 RESID 15 (L): CB 46.271 46.271 46.011 0.260 RESID 15 (L): H 8.912 8.912 8.279 0.633 RESID 16 (E): N 122.278 122.278 125.201 -2.923 RESID 16 (E): HA 4.994 4.994 4.437 0.557 RESID 16 (E): C 175.926 175.926 175.428 0.498 RESID 16 (E): CA 55.060 55.060 57.115 -2.055 RESID 16 (E): CB 28.484 28.484 29.677 -1.193 RESID 16 (E): H 8.224 8.224 8.642 -0.418 RESID 17 (V): N 116.959 116.959 118.447 -1.488 RESID 17 (V): HA 4.776 4.776 4.846 -0.070 RESID 17 (V): C 173.767 173.767 174.697 -0.930 RESID 17 (V): CA 58.205 58.205 59.234 -1.029 RESID 17 (V): CB 35.869 35.869 34.807 1.062 RESID 17 (V): H 8.881 8.881 8.004 0.877 RESID 18 (E): N 118.016 118.016 121.748 -3.732 RESID 18 (E): HA 5.062 5.062 4.872 0.190 RESID 18 (E): CA 52.483 52.483 52.285 0.199 RESID 18 (E): CB 30.593 30.593 32.476 -1.883 RESID 18 (E): H 8.492 8.492 8.142 0.350 RESID 19 (P): HA 4.182 4.182 4.241 -0.059 RESID 19 (P): C 175.297 175.297 177.120 -1.823 RESID 19 (P): CA 64.890 64.890 65.216 -0.326 RESID 19 (P): CB 31.116 31.116 31.991 -0.875 RESID 20 (S): N 103.828 103.828 109.690 -5.862 RESID 20 (S): HA 4.437 4.437 4.348 0.089 RESID 20 (S): C 174.447 174.447 174.419 0.028 RESID 20 (S): CA 56.743 56.743 58.378 -1.635 RESID 20 (S): CB 62.880 62.880 63.463 -0.583 RESID 20 (S): H 7.103 7.103 7.883 -0.780 RESID 21 (D): N 123.913 123.913 124.912 -0.999 RESID 21 (D): HA 4.738 4.738 4.754 -0.016 RESID 21 (D): C 176.402 176.402 176.185 0.217 RESID 21 (D): CA 55.390 55.390 54.396 0.994 RESID 21 (D): CB 40.370 40.370 41.460 -1.090 RESID 21 (D): H 8.045 8.045 8.085 -0.040 RESID 22 (T): N 109.500 109.500 113.061 -3.561 RESID 22 (T): HA 4.938 4.938 4.491 0.447 RESID 22 (T): C 176.555 176.555 176.190 0.365 RESID 22 (T): CA 59.079 59.079 60.761 -1.682 RESID 22 (T): CB 70.433 70.433 70.711 -0.278 RESID 22 (T): H 7.967 7.967 8.162 -0.195 RESID 23 (I): N 121.579 121.579 120.923 0.656 RESID 23 (I): HA 3.692 3.692 3.760 -0.068 RESID 23 (I): CA 61.819 61.819 62.215 -0.396 RESID 23 (I): CB 33.920 33.920 36.109 -2.189 RESID 23 (I): H 8.628 8.628 8.229 0.399 RESID 24 (E): HA 3.954 3.954 3.875 0.079 RESID 24 (E): C 179.002 179.002 178.716 0.286 RESID 24 (E): CA 60.330 60.330 60.118 0.212 RESID 24 (E): CB 27.940 27.940 29.444 -1.504 RESID 25 (N): N 121.468 121.468 117.774 3.694 RESID 25 (N): HA 4.620 4.620 4.517 0.103 RESID 25 (N): C 178.322 178.322 177.823 0.499 RESID 25 (N): CA 55.244 55.244 55.897 -0.653 RESID 25 (N): CB 37.760 37.760 38.271 -0.511 RESID 25 (N): H 7.953 7.953 7.580 0.373 RESID 26 (V): N 122.536 122.536 120.804 1.732 RESID 26 (V): HA 3.484 3.484 3.515 -0.031 RESID 26 (V): C 177.812 177.812 178.031 -0.219 RESID 26 (V): CA 67.046 67.046 67.095 -0.049 RESID 26 (V): CB 30.300 30.300 31.526 -1.226 RESID 26 (V): H 8.312 8.312 7.758 0.554 RESID 27 (K): N 119.303 119.303 119.507 -0.204 RESID 27 (K): HA 4.587 4.587 3.942 0.645 RESID 27 (K): C 180.277 180.277 178.786 1.491 RESID 27 (K): CA 58.883 58.883 59.811 -0.928 RESID 27 (K): CB 33.103 33.103 32.086 1.017 RESID 27 (K): H 8.742 8.742 8.496 0.246 RESID 28 (A): N 123.505 123.505 121.301 2.204 RESID 28 (A): HA 4.230 4.230 4.078 0.152 RESID 28 (A): C 180.215 180.215 179.098 1.117 RESID 28 (A): CA 54.840 54.840 54.781 0.059 RESID 28 (A): CB 17.096 17.096 18.344 -1.248 RESID 28 (A): H 7.877 7.877 7.536 0.341 RESID 29 (K): N 120.598 120.598 117.545 3.053 RESID 29 (K): HA 4.250 4.250 4.233 0.017 RESID 29 (K): C 180.229 180.229 179.167 1.062 RESID 29 (K): CA 59.142 59.142 58.239 0.903 RESID 29 (K): CB 32.520 32.520 32.713 -0.193 RESID 29 (K): H 7.927 7.927 7.576 0.351 RESID 30 (I): N 121.068 121.068 121.664 -0.596 RESID 30 (I): HA 3.580 3.580 3.707 -0.127 RESID 30 (I): C 180.286 180.286 177.915 2.371 RESID 30 (I): CA 65.377 65.377 65.209 0.168 RESID 30 (I): CB 36.440 36.440 37.822 -1.382 RESID 30 (I): H 8.614 8.614 8.251 0.363 RESID 31 (Q): N 126.930 126.930 119.136 7.794 RESID 31 (Q): HA 3.997 3.997 3.988 0.009 RESID 31 (Q): C 178.844 178.844 176.606 2.238 RESID 31 (Q): CA 59.186 59.186 58.456 0.730 RESID 31 (Q): CB 27.100 27.100 27.848 -0.748 RESID 31 (Q): H 8.756 8.756 8.241 0.515 RESID 32 (D): N 120.549 120.549 118.479 2.070 RESID 32 (D): HA 4.414 4.414 4.650 -0.236 RESID 32 (D): C 177.501 177.501 176.999 0.502 RESID 32 (D): CA 57.031 57.031 55.485 1.546 RESID 32 (D): CB 40.370 40.370 41.818 -1.448 RESID 32 (D): H 8.033 8.033 7.694 0.339 RESID 33 (K): N 113.834 113.834 119.220 -5.386 RESID 33 (K): HA 4.333 4.333 4.442 -0.109 RESID 33 (K): C 178.038 178.038 178.017 0.021 RESID 33 (K): CA 56.860 56.860 57.315 -0.455 RESID 33 (K): CB 33.360 33.360 34.049 -0.689 RESID 33 (K): H 7.386 7.386 8.356 -0.970 RESID 34 (T): N 106.465 106.465 109.703 -3.238 RESID 34 (T): HA 4.718 4.718 4.357 0.361 RESID 34 (T): C 175.819 175.819 176.132 -0.313 RESID 34 (T): CA 62.179 62.179 62.229 -0.050 RESID 34 (T): CB 72.477 72.477 71.037 1.440 RESID 34 (T): H 8.263 8.263 8.060 0.203 RESID 35 (G): N 112.744 112.744 111.817 0.927 RESID 35 (G): C 174.166 174.166 174.176 -0.010 RESID 35 (G): CA 44.606 44.606 45.432 -0.826 RESID 35 (G): H 8.810 8.810 7.958 0.852 RESID 36 (L): N 125.200 125.200 122.176 3.024 RESID 36 (L): HA 4.535 4.535 4.700 -0.165 RESID 36 (L): CA 52.084 52.084 52.249 -0.165 RESID 36 (L): CB 42.445 42.445 42.322 0.123 RESID 36 (L): H 7.614 7.614 7.477 0.137 RESID 37 (P): HA 4.664 4.664 4.720 -0.056 RESID 37 (P): CA 60.900 60.900 61.033 -0.133 RESID 37 (P): CB 30.870 30.870 31.017 -0.147 RESID 38 (P): HA 4.150 4.150 4.343 -0.193 RESID 38 (P): C 178.123 178.123 178.182 -0.059 RESID 38 (P): CA 65.601 65.601 65.304 0.297 RESID 38 (P): CB 32.400 32.400 31.742 0.658 RESID 39 (D): N 113.380 113.380 116.503 -3.123 RESID 39 (D): HA 4.477 4.477 4.538 -0.061 RESID 39 (D): C 176.823 176.823 176.391 0.432 RESID 39 (D): CA 55.050 55.050 55.299 -0.249 RESID 39 (D): CB 39.150 39.150 39.535 -0.385 RESID 39 (D): H 8.518 8.518 8.648 -0.130 RESID 40 (Q): N 116.933 116.933 114.593 2.340 RESID 40 (Q): HA 4.545 4.545 4.605 -0.060 RESID 40 (Q): C 174.900 174.900 174.846 0.054 RESID 40 (Q): CA 54.940 54.940 55.160 -0.221 RESID 40 (Q): CB 29.160 29.160 30.875 -1.715 RESID 40 (Q): H 7.864 7.864 7.711 0.153 RESID 41 (Q): N 118.389 118.389 121.704 -3.315 RESID 41 (Q): HA 4.381 4.381 4.493 -0.112 RESID 41 (Q): C 175.848 175.848 174.099 1.749 RESID 41 (Q): CA 55.276 55.276 54.815 0.461 RESID 41 (Q): CB 30.840 30.840 29.102 1.738 RESID 41 (Q): H 7.446 7.446 7.602 -0.156 RESID 42 (R): N 123.499 123.499 125.421 -1.922 RESID 42 (R): HA 4.561 4.561 4.522 0.039 RESID 42 (R): C 173.812 173.812 174.567 -0.755 RESID 42 (R): CA 54.933 54.933 55.299 -0.366 RESID 42 (R): CB 30.807 30.807 31.919 -1.112 RESID 42 (R): H 8.408 8.408 7.982 0.426 RESID 43 (L): N 124.567 124.567 126.669 -2.102 RESID 43 (L): HA 5.361 5.361 5.036 0.325 RESID 43 (L): C 175.353 175.353 175.656 -0.303 RESID 43 (L): CA 52.573 52.573 53.644 -1.071 RESID 43 (L): CB 44.714 44.714 44.162 0.552 RESID 43 (L): H 8.859 8.859 8.755 0.104 RESID 44 (I): N 122.662 122.662 121.946 0.716 RESID 44 (I): HA 5.000 5.000 4.890 0.110 RESID 44 (I): C 175.579 175.579 174.097 1.482 RESID 44 (I): CA 58.310 58.310 60.468 -2.158 RESID 44 (I): CB 40.528 40.528 41.803 -1.275 RESID 44 (I): H 9.206 9.206 8.489 0.717 RESID 45 (F): N 124.709 124.709 127.898 -3.189 RESID 45 (F): HA 5.238 5.238 5.121 0.117 RESID 45 (F): C 174.561 174.561 175.323 -0.762 RESID 45 (F): CA 55.849 55.849 55.552 0.297 RESID 45 (F): CB 42.890 42.890 42.431 0.459 RESID 45 (F): H 8.828 8.828 9.059 -0.231 RESID 46 (A): N 132.860 132.860 130.347 2.513 RESID 46 (A): HA 3.751 3.751 3.647 0.104 RESID 46 (A): C 177.247 177.247 177.160 0.087 RESID 46 (A): CA 51.858 51.858 52.865 -1.007 RESID 46 (A): CB 15.885 15.885 16.502 -0.617 RESID 46 (A): H 9.010 9.010 9.106 -0.096 RESID 47 (G): N 102.630 102.630 102.551 0.079 RESID 47 (G): C 173.643 173.643 174.543 -0.900 RESID 47 (G): CA 44.703 44.703 44.919 -0.216 RESID 47 (G): H 8.089 8.089 8.486 -0.397 RESID 48 (K): N 122.237 122.237 123.360 -1.123 RESID 48 (K): HA 4.667 4.667 4.349 0.318 RESID 48 (K): C 174.519 174.519 175.597 -1.078 RESID 48 (K): CA 54.001 54.001 55.748 -1.747 RESID 48 (K): CB 33.550 33.550 33.024 0.526 RESID 48 (K): H 8.028 8.028 8.171 -0.143 RESID 49 (Q): N 123.092 123.092 125.420 -2.328 RESID 49 (Q): HA 4.497 4.497 4.573 -0.076 RESID 49 (Q): C 175.635 175.635 175.765 -0.130 RESID 49 (Q): CA 55.390 55.390 55.742 -0.352 RESID 49 (Q): CB 28.407 28.407 29.738 -1.331 RESID 49 (Q): H 8.643 8.643 8.749 -0.106 RESID 50 (L): N 125.507 125.507 127.668 -2.161 RESID 50 (L): HA 4.153 4.153 4.114 0.039 RESID 50 (L): C 176.611 176.611 176.295 0.316 RESID 50 (L): CA 53.571 53.571 54.735 -1.164 RESID 50 (L): CB 40.803 40.803 42.333 -1.530 RESID 50 (L): H 8.544 8.544 8.183 0.361 RESID 51 (E): N 123.223 123.223 120.581 2.642 RESID 51 (E): HA 4.609 4.609 4.636 -0.027 RESID 51 (E): C 175.226 175.226 174.909 0.317 RESID 51 (E): CA 55.480 55.480 55.178 0.302 RESID 51 (E): CB 31.300 31.300 34.204 -2.904 RESID 51 (E): H 8.410 8.410 9.026 -0.616 RESID 52 (D): N 120.438 120.438 121.335 -0.897 RESID 52 (D): HA 4.433 4.433 4.479 -0.046 RESID 52 (D): CA 55.992 55.992 56.293 -0.301 RESID 52 (D): CB 40.080 40.080 41.194 -1.114 RESID 52 (D): H 8.202 8.202 8.619 -0.417 RESID 53 (G): C 174.703 174.703 173.659 1.044 RESID 53 (G): CA 44.809 44.809 44.885 -0.076 RESID 54 (R): N 119.424 119.424 119.857 -0.433 RESID 54 (R): HA 4.796 4.796 4.882 -0.086 RESID 54 (R): C 175.226 175.226 174.954 0.272 RESID 54 (R): CA 53.567 53.567 54.682 -1.115 RESID 54 (R): CB 31.960 31.960 34.072 -2.112 RESID 54 (R): H 7.485 7.485 7.725 -0.240 RESID 55 (T): N 109.146 109.146 112.341 -3.195 RESID 55 (T): HA 5.330 5.330 4.714 0.616 RESID 55 (T): C 176.484 176.484 175.833 0.651 RESID 55 (T): CA 59.151 59.151 59.942 -0.791 RESID 55 (T): CB 71.868 71.868 70.635 1.233 RESID 55 (T): H 8.915 8.915 8.678 0.237 RESID 56 (L): N 117.771 117.771 120.202 -2.431 RESID 56 (L): HA 4.124 4.124 4.232 -0.108 RESID 56 (L): C 180.611 180.611 178.570 2.041 RESID 56 (L): CA 57.975 57.975 58.170 -0.195 RESID 56 (L): CB 39.776 39.776 41.524 -1.748 RESID 56 (L): H 8.192 8.192 8.743 -0.551 RESID 57 (S): N 113.230 113.230 112.603 0.627 RESID 57 (S): HA 4.323 4.323 4.141 0.182 RESID 57 (S): C 178.166 178.166 175.739 2.427 RESID 57 (S): CA 60.523 60.523 60.685 -0.162 RESID 57 (S): CB 61.940 61.940 62.784 -0.844 RESID 57 (S): H 8.423 8.423 8.123 0.300 RESID 58 (D): N 124.565 124.565 121.702 2.863 RESID 58 (D): HA 4.342 4.342 4.416 -0.074 RESID 58 (D): C 177.303 177.303 177.012 0.291 RESID 58 (D): CA 56.860 56.860 55.987 0.873 RESID 58 (D): CB 39.787 39.787 40.783 -0.996 RESID 58 (D): H 7.945 7.945 7.645 0.300 RESID 59 (Y): N 115.843 115.843 116.618 -0.775 RESID 59 (Y): HA 4.696 4.696 4.526 0.170 RESID 59 (Y): C 174.590 174.590 175.220 -0.630 RESID 59 (Y): CA 57.745 57.745 58.776 -1.031 RESID 59 (Y): CB 39.430 39.430 38.353 1.077 RESID 59 (Y): H 7.311 7.311 7.190 0.121 RESID 60 (N): N 115.827 115.827 112.753 3.074 RESID 60 (N): HA 4.407 4.407 4.337 0.070 RESID 60 (N): C 174.165 174.165 174.602 -0.437 RESID 60 (N): CA 53.583 53.583 54.370 -0.787 RESID 60 (N): CB 36.726 36.726 36.008 0.718 RESID 60 (N): H 8.161 8.161 7.647 0.514 RESID 61 (I): N 118.960 118.960 120.106 -1.146 RESID 61 (I): HA 3.403 3.403 3.395 0.008 RESID 61 (I): C 174.378 174.378 175.323 -0.945 RESID 61 (I): CA 61.926 61.926 62.572 -0.646 RESID 61 (I): CB 36.259 36.259 37.556 -1.297 RESID 61 (I): H 7.211 7.211 7.827 -0.616 RESID 62 (Q): N 124.901 124.901 125.776 -0.875 RESID 62 (Q): HA 4.588 4.588 4.595 -0.007 RESID 62 (Q): C 175.611 175.611 175.530 0.081 RESID 62 (Q): CA 53.110 53.110 53.897 -0.786 RESID 62 (Q): CB 31.093 31.093 30.976 0.117 RESID 62 (Q): H 7.665 7.665 8.020 -0.355 RESID 63 (K): N 120.318 120.318 119.604 0.714 RESID 63 (K): HA 4.034 4.034 4.348 -0.314 RESID 63 (K): C 175.880 175.880 177.549 -1.669 RESID 63 (K): CA 57.460 57.460 56.474 0.986 RESID 63 (K): CB 31.860 31.860 33.104 -1.244 RESID 63 (K): H 8.473 8.473 8.229 0.244 RESID 64 (E): N 114.842 114.842 118.647 -3.805 RESID 64 (E): HA 3.426 3.426 2.455 0.971 RESID 64 (E): C 175.202 175.202 175.342 -0.140 RESID 64 (E): CA 57.814 57.814 56.764 1.050 RESID 64 (E): CB 25.451 25.451 27.656 -2.205 RESID 64 (E): H 9.299 9.299 8.107 1.192 RESID 65 (S): N 115.119 115.119 114.377 0.742 RESID 65 (S): HA 4.712 4.712 4.444 0.268 RESID 65 (S): C 171.974 171.974 174.394 -2.420 RESID 65 (S): CA 60.390 60.390 60.085 0.305 RESID 65 (S): CB 64.259 64.259 63.794 0.465 RESID 65 (S): H 7.778 7.778 7.224 0.554 RESID 66 (T): N 117.698 117.698 122.177 -4.479 RESID 66 (T): HA 5.342 5.342 4.688 0.654 RESID 66 (T): C 173.567 173.567 174.058 -0.491 RESID 66 (T): CA 61.850 61.850 62.241 -0.391 RESID 66 (T): CB 69.772 69.772 69.466 0.307 RESID 66 (T): H 8.764 8.764 8.382 0.382 RESID 67 (L): N 127.655 127.655 129.017 -1.362 RESID 67 (L): HA 5.142 5.142 4.514 0.628 RESID 67 (L): C 175.119 175.119 176.491 -1.372 RESID 67 (L): CA 53.220 53.220 53.416 -0.196 RESID 67 (L): CB 43.799 43.799 41.158 2.641 RESID 67 (L): H 9.400 9.400 7.965 1.435 RESID 68 (H): N 120.510 120.510 124.105 -3.595 RESID 68 (H): HA 5.423 5.423 4.634 0.789 RESID 68 (H): C 174.246 174.246 175.539 -1.293 RESID 68 (H): CA 55.082 55.082 56.703 -1.621 RESID 68 (H): CB 32.310 32.310 29.777 2.533 RESID 68 (H): H 9.128 9.128 8.744 0.384 RESID 69 (I): N 120.349 120.349 122.201 -1.852 RESID 69 (I): HA 5.173 5.173 5.062 0.111 RESID 69 (I): C 174.800 174.800 175.447 -0.647 RESID 69 (I): CA 58.474 58.474 59.925 -1.451 RESID 69 (I): CB 40.092 40.092 38.283 1.809 RESID 69 (I): H 8.369 8.369 7.720 0.649 RESID 70 (V): N 126.551 126.551 127.304 -0.753 RESID 70 (V): HA 4.367 4.367 4.269 0.098 RESID 70 (V): C 174.467 174.467 174.604 -0.137 RESID 70 (V): CA 60.299 60.299 62.406 -2.107 RESID 70 (V): CB 33.550 33.550 31.852 1.698 RESID 70 (V): H 8.944 8.944 8.056 0.888 RESID 71 (W): N 125.438 125.438 131.636 -6.198 RESID 71 (W): HA 5.108 5.108 5.010 0.098 RESID 71 (W): C 175.797 175.797 175.121 0.676 RESID 71 (W): CA 55.745 55.745 56.198 -0.453 RESID 71 (W): CB 30.099 30.099 30.739 -0.640 RESID 71 (W): H 8.425 8.425 8.555 -0.130 RESID 72 (R): N 125.700 125.700 128.370 -2.670 RESID 72 (R): HA 4.283 4.283 3.824 0.459 RESID 72 (R): C 174.661 174.661 173.941 0.720 RESID 72 (R): CA 55.057 55.057 56.016 -0.959 RESID 72 (R): CB 30.560 30.560 31.529 -0.969 RESID 72 (R): H 8.261 8.261 8.032 0.229 RESID 73 (L): N 123.370 123.370 124.627 -1.257 RESID 73 (L): HA 4.220 4.220 4.328 -0.108 RESID 73 (L): C 177.072 177.072 178.486 -1.414 RESID 73 (L): CA 54.630 54.630 54.282 0.348 RESID 73 (L): CB 41.642 41.642 42.473 -0.831 RESID 73 (L): H 7.901 7.901 7.940 -0.039 RESID 74 (R): N 121.200 121.200 121.580 -0.380 RESID 74 (R): HA 4.287 4.287 4.072 0.215 RESID 74 (R): C 176.609 176.609 176.837 -0.228 RESID 74 (R): CA 55.770 55.770 57.014 -1.244 RESID 74 (R): CB 29.900 29.900 30.323 -0.423 RESID 74 (R): H 8.211 8.211 8.566 -0.355 RESID 75 (G): N 110.833 110.833 108.057 2.776 RESID 75 (G): C 173.520 173.520 173.792 -0.272 RESID 75 (G): CA 44.581 44.581 44.639 -0.058 RESID 75 (G): H 8.434 8.434 8.087 0.347 N HA C CA CB H RESID 3 (I): 2.126 0.016 -1.551 -0.944 0.038 0.504 RESID 4 (F): -3.733 0.249 -1.319 1.161 1.569 0.967 RESID 5 (V): 0.788 0.801 0.044 -1.727 1.806 0.204 RESID 6 (K): 1.227 0.382 -0.272 -0.577 0.330 1.227 RESID 7 (G): -0.671 ----- 0.388 0.078 ----- 0.361 RESID 8 (L): 1.493 0.113 ----- -0.314 -0.278 -0.091 RESID 9 (T): ----- 0.139 -0.420 -1.079 -0.776 ----- RESID 10 (G): -1.836 ----- 0.088 0.293 ----- 0.190 RESID 11 (K): 0.390 0.419 ----- -0.274 -0.720 -0.146 RESID 12 (T): ----- 0.365 -0.400 -1.025 -7.801 ----- RESID 13 (T): 7.704 0.104 0.197 -0.116 -1.355 0.692 RESID 14 (T): 6.002 -0.321 -0.981 0.908 -0.900 0.456 RESID 15 (L): 1.514 0.114 -1.108 -1.706 0.260 0.633 RESID 16 (E): -2.923 0.557 0.498 -2.055 -1.193 -0.418 RESID 17 (V): -1.488 -0.070 -0.930 -1.029 1.062 0.877 RESID 18 (E): -3.732 0.190 ----- 0.199 -1.883 0.350 RESID 19 (P): ----- -0.059 -1.823 -0.326 -0.875 ----- RESID 20 (S): -5.862 0.089 0.028 -1.635 -0.583 -0.780 RESID 21 (D): -0.999 -0.016 0.217 0.994 -1.090 -0.040 RESID 22 (T): -3.561 0.447 0.365 -1.682 -0.278 -0.195 RESID 23 (I): 0.656 -0.068 ----- -0.396 -2.189 0.399 RESID 24 (E): ----- 0.079 0.286 0.212 -1.504 ----- RESID 25 (N): 3.694 0.103 0.499 -0.653 -0.511 0.373 RESID 26 (V): 1.732 -0.031 -0.219 -0.049 -1.226 0.554 RESID 27 (K): -0.204 0.645 1.491 -0.928 1.017 0.246 RESID 28 (A): 2.204 0.152 1.117 0.059 -1.248 0.341 RESID 29 (K): 3.053 0.017 1.062 0.903 -0.193 0.351 RESID 30 (I): -0.596 -0.127 2.371 0.168 -1.382 0.363 RESID 31 (Q): 7.794 0.009 2.238 0.730 -0.748 0.515 RESID 32 (D): 2.070 -0.236 0.502 1.546 -1.448 0.339 RESID 33 (K): -5.386 -0.109 0.021 -0.455 -0.689 -0.970 RESID 34 (T): -3.238 0.361 -0.313 -0.050 1.440 0.203 RESID 35 (G): 0.927 ----- -0.010 -0.826 ----- 0.852 RESID 36 (L): 3.024 -0.165 ----- -0.165 0.123 0.137 RESID 37 (P): ----- -0.056 ----- -0.133 -0.147 ----- RESID 38 (P): ----- -0.193 -0.059 0.297 0.658 ----- RESID 39 (D): -3.123 -0.061 0.432 -0.249 -0.385 -0.130 RESID 40 (Q): 2.340 -0.060 0.054 -0.221 -1.715 0.153 RESID 41 (Q): -3.315 -0.112 1.749 0.461 1.738 -0.156 RESID 42 (R): -1.922 0.039 -0.755 -0.366 -1.112 0.426 RESID 43 (L): -2.102 0.325 -0.303 -1.071 0.552 0.104 RESID 44 (I): 0.716 0.110 1.482 -2.158 -1.275 0.717 RESID 45 (F): -3.189 0.117 -0.762 0.297 0.459 -0.231 RESID 46 (A): 2.513 0.104 0.087 -1.007 -0.617 -0.096 RESID 47 (G): 0.079 ----- -0.900 -0.216 ----- -0.397 RESID 48 (K): -1.123 0.318 -1.078 -1.747 0.526 -0.143 RESID 49 (Q): -2.328 -0.076 -0.130 -0.352 -1.331 -0.106 RESID 50 (L): -2.161 0.039 0.316 -1.164 -1.530 0.361 RESID 51 (E): 2.642 -0.027 0.317 0.302 -2.904 -0.616 RESID 52 (D): -0.897 -0.046 ----- -0.301 -1.114 -0.417 RESID 53 (G): ----- ----- 1.044 -0.076 ----- ----- RESID 54 (R): -0.433 -0.086 0.272 -1.115 -2.112 -0.240 RESID 55 (T): -3.195 0.616 0.651 -0.791 1.233 0.237 RESID 56 (L): -2.431 -0.108 2.041 -0.195 -1.748 -0.551 RESID 57 (S): 0.627 0.182 2.427 -0.162 -0.844 0.300 RESID 58 (D): 2.863 -0.074 0.291 0.873 -0.996 0.300 RESID 59 (Y): -0.775 0.170 -0.630 -1.031 1.077 0.121 RESID 60 (N): 3.074 0.070 -0.437 -0.787 0.718 0.514 RESID 61 (I): -1.146 0.008 -0.945 -0.646 -1.297 -0.616 RESID 62 (Q): -0.875 -0.007 0.081 -0.786 0.117 -0.355 RESID 63 (K): 0.714 -0.314 -1.669 0.986 -1.244 0.244 RESID 64 (E): -3.805 0.971 -0.140 1.050 -2.205 1.192 RESID 65 (S): 0.742 0.268 -2.420 0.305 0.465 0.554 RESID 66 (T): -4.479 0.654 -0.491 -0.391 0.307 0.382 RESID 67 (L): -1.362 0.628 -1.372 -0.196 2.641 1.435 RESID 68 (H): -3.595 0.789 -1.293 -1.621 2.533 0.384 RESID 69 (I): -1.852 0.111 -0.647 -1.451 1.809 0.649 RESID 70 (V): -0.753 0.098 -0.137 -2.107 1.698 0.888 RESID 71 (W): -6.198 0.098 0.676 -0.453 -0.640 -0.130 RESID 72 (R): -2.670 0.459 0.720 -0.959 -0.969 0.229 RESID 73 (L): -1.257 -0.108 -1.414 0.348 -0.831 -0.039 RESID 74 (R): -0.380 0.215 -0.228 -1.244 -0.423 -0.355 RESID 75 (G): 2.776 ----- -0.272 -0.058 ----- 0.347 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 67 Average Difference: 0.358 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 80 Average Difference: -0.174 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 67 Average Difference: 0.016 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 74 Average Difference: 0.401 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 68 Average Difference: 0.459 +/- 1.503 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 67 Average Difference: -0.205 +/- 0.475 ppm