For BMRB entry 18692: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.474 6.925 RESID 2 (K): HA 3.954 3.954 4.709 -0.755 RESID 2 (K): C 175.826 175.826 175.093 0.733 RESID 2 (K): CA 57.475 57.475 55.857 1.618 RESID 2 (K): CB 34.009 34.009 33.112 0.897 RESID 2 (K): H 9.167 9.167 8.281 0.886 RESID 3 (R): N 121.207 121.207 118.469 2.738 RESID 3 (R): HA 4.797 4.797 4.801 -0.004 RESID 3 (R): C 176.719 176.719 174.247 2.472 RESID 3 (R): CA 54.082 54.082 55.273 -1.190 RESID 3 (R): CB 32.816 32.816 32.781 0.036 RESID 3 (R): H 7.705 7.705 7.701 0.004 RESID 4 (F): N 124.380 124.380 121.175 3.205 RESID 4 (F): HA 4.729 4.729 4.877 -0.148 RESID 4 (F): C 176.180 176.180 173.968 2.212 RESID 4 (F): CA 56.584 56.584 57.059 -0.475 RESID 4 (F): CB 41.758 41.758 42.976 -1.218 RESID 4 (F): H 8.913 8.913 9.546 -0.633 RESID 5 (D): N 123.331 123.331 128.634 -5.303 RESID 5 (D): HA 4.390 4.390 4.832 -0.442 RESID 5 (D): C 177.524 177.524 175.651 1.873 RESID 5 (D): CA 53.344 53.344 54.267 -0.923 RESID 5 (D): CB 41.043 41.043 40.486 0.557 RESID 5 (D): H 9.113 9.113 8.692 0.421 RESID 6 (L): N 122.540 122.540 123.651 -1.111 RESID 6 (L): HA 4.304 4.304 4.349 -0.045 RESID 6 (L): CA 55.260 55.260 55.667 -0.407 RESID 6 (L): CB 42.680 42.680 41.942 0.738 RESID 6 (L): H 8.305 8.305 8.024 0.281 RESID 7 (R): N 121.715 121.715 121.671 0.044 RESID 7 (R): HA 4.156 4.156 4.087 0.069 RESID 7 (R): C 177.664 177.664 175.643 2.021 RESID 7 (R): CA 56.463 56.463 61.267 -4.803 RESID 7 (R): CB 29.315 29.315 28.380 0.935 RESID 7 (R): H 8.293 8.293 8.473 -0.180 RESID 8 (P): HA 4.365 4.365 4.311 0.054 RESID 8 (P): C 178.886 178.886 176.843 2.043 RESID 8 (P): CA 65.193 65.193 64.463 0.730 RESID 8 (P): CB 31.566 31.566 31.367 0.199 RESID 9 (L): N 114.107 114.107 118.675 -4.568 RESID 9 (L): HA 4.175 4.175 4.418 -0.243 RESID 9 (L): C 178.897 178.897 175.800 3.097 RESID 9 (L): CA 54.878 54.878 54.128 0.750 RESID 9 (L): CB 41.222 41.222 41.926 -0.704 RESID 9 (L): H 7.310 7.310 7.570 -0.260 RESID 10 (K): N 116.563 116.563 116.443 0.120 RESID 10 (K): HA 3.823 3.823 3.857 -0.034 RESID 10 (K): C 178.805 178.805 174.776 4.029 RESID 10 (K): CA 57.693 57.693 57.710 -0.017 RESID 10 (K): CB 34.124 34.124 30.965 3.159 RESID 10 (K): H 8.132 8.132 7.325 0.807 RESID 11 (A): N 124.134 124.134 122.971 1.163 RESID 11 (A): HA 4.399 4.399 4.198 0.201 RESID 11 (A): C 178.877 178.877 178.022 0.855 RESID 11 (A): CA 53.292 53.292 51.385 1.907 RESID 11 (A): CB 19.310 19.310 19.874 -0.564 RESID 11 (A): H 8.239 8.239 8.049 0.190 RESID 12 (G): N 108.661 108.661 110.310 -1.649 RESID 12 (G): C 178.614 178.614 175.343 3.271 RESID 12 (G): CA 47.640 47.640 45.832 1.808 RESID 12 (G): H 8.186 8.186 9.087 -0.901 RESID 13 (I): N 123.465 123.465 123.162 0.303 RESID 13 (I): HA 4.150 4.150 4.260 -0.110 RESID 13 (I): C 177.234 177.234 176.706 0.528 RESID 13 (I): CA 60.500 60.500 62.511 -2.011 RESID 13 (I): CB 36.970 36.970 38.393 -1.423 RESID 13 (I): H 8.309 8.309 8.097 0.212 RESID 14 (F): N 119.560 119.560 119.993 -0.433 RESID 14 (F): HA 3.354 3.354 4.129 -0.775 RESID 14 (F): C 179.301 179.301 176.563 2.738 RESID 14 (F): CA 63.883 63.883 61.205 2.678 RESID 14 (F): CB 37.608 37.608 37.759 -0.151 RESID 14 (F): H 7.801 7.801 8.280 -0.479 RESID 15 (E): N 121.567 121.567 119.446 2.121 RESID 15 (E): HA 4.260 4.260 3.459 0.801 RESID 15 (E): C 181.428 181.428 177.203 4.225 RESID 15 (E): CA 60.579 60.579 57.673 2.906 RESID 15 (E): CB 28.158 28.158 28.656 -0.498 RESID 15 (E): H 8.331 8.331 8.162 0.169 RESID 16 (R): N 121.602 121.602 118.759 2.843 RESID 16 (R): HA 4.104 4.104 3.842 0.262 RESID 16 (R): C 179.418 179.418 178.381 1.037 RESID 16 (R): CA 56.877 56.877 58.153 -1.276 RESID 16 (R): CB 29.397 29.397 30.341 -0.944 RESID 16 (R): H 8.240 8.240 7.821 0.419 RESID 17 (L): N 119.769 119.769 120.213 -0.444 RESID 17 (L): HA 3.619 3.619 4.193 -0.574 RESID 17 (L): C 179.136 179.136 178.116 1.020 RESID 17 (L): CA 59.104 59.104 56.728 2.376 RESID 17 (L): CB 42.770 42.770 41.647 1.123 RESID 17 (L): H 8.134 8.134 8.139 -0.005 RESID 18 (E): N 115.547 115.547 118.730 -3.183 RESID 18 (E): HA 3.889 3.889 3.451 0.438 RESID 18 (E): C 179.643 179.643 178.298 1.345 RESID 18 (E): CA 59.929 59.929 59.801 0.128 RESID 18 (E): CB 29.170 29.170 28.910 0.260 RESID 18 (E): H 7.674 7.674 7.534 0.140 RESID 19 (E): N 119.211 119.211 118.372 0.839 RESID 19 (E): HA 4.047 4.047 4.024 0.023 RESID 19 (E): C 180.374 180.374 178.089 2.285 RESID 19 (E): CA 59.441 59.441 58.552 0.889 RESID 19 (E): CB 30.269 30.269 29.362 0.907 RESID 19 (E): H 7.782 7.782 7.547 0.235 RESID 20 (L): N 119.264 119.264 120.131 -0.867 RESID 20 (L): HA 3.761 3.761 3.985 -0.224 RESID 20 (L): C 181.666 181.666 178.799 2.867 RESID 20 (L): CA 57.862 57.862 57.643 0.219 RESID 20 (L): CB 42.111 42.111 42.138 -0.027 RESID 20 (L): H 8.507 8.507 7.661 0.846 RESID 21 (I): N 117.879 117.879 117.736 0.143 RESID 21 (I): HA 3.697 3.697 3.764 -0.067 RESID 21 (I): C 181.696 181.696 176.876 4.820 RESID 21 (I): CA 65.174 65.174 62.227 2.947 RESID 21 (I): CB 38.420 38.420 37.564 0.856 RESID 21 (I): H 7.750 7.750 7.076 0.674 RESID 22 (E): N 116.656 116.656 119.543 -2.887 RESID 22 (E): HA 3.891 3.891 3.983 -0.092 RESID 22 (E): C 180.424 180.424 177.953 2.471 RESID 22 (E): CA 59.864 59.864 58.786 1.078 RESID 22 (E): CB 30.047 30.047 28.943 1.104 RESID 22 (E): H 8.203 8.203 7.536 0.667 RESID 23 (K): N 113.426 113.426 117.093 -3.667 RESID 23 (K): HA 4.392 4.392 4.102 0.290 RESID 23 (K): C 180.639 180.639 178.025 2.614 RESID 23 (K): CA 57.952 57.952 58.416 -0.464 RESID 23 (K): CB 34.655 34.655 32.469 2.186 RESID 23 (K): H 8.713 8.713 7.330 1.383 RESID 24 (E): N 115.943 115.943 117.393 -1.450 RESID 24 (E): HA 4.730 4.730 4.171 0.559 RESID 24 (E): C 177.407 177.407 177.366 0.041 RESID 24 (E): CA 56.241 56.241 57.338 -1.097 RESID 24 (E): CB 30.664 30.664 30.388 0.276 RESID 24 (E): H 8.225 8.225 7.703 0.522 RESID 25 (M): N 115.075 115.075 117.910 -2.835 RESID 25 (M): HA 4.832 4.832 4.251 0.581 RESID 25 (M): C 177.286 177.286 176.370 0.916 RESID 25 (M): CA 55.022 55.022 55.087 -0.065 RESID 25 (M): CB 37.416 37.416 32.171 5.245 RESID 25 (M): H 6.860 6.860 7.541 -0.681 RESID 26 (Q): N 122.801 122.801 121.166 1.635 RESID 26 (Q): HA 4.345 4.345 4.364 -0.019 RESID 26 (Q): C 175.718 175.718 176.324 -0.606 RESID 26 (Q): CA 52.909 52.909 55.763 -2.854 RESID 26 (Q): CB 28.417 28.417 28.910 -0.493 RESID 26 (Q): H 9.264 9.264 8.113 1.151 RESID 27 (P): HA 3.915 3.915 4.390 -0.475 RESID 27 (P): C 177.450 177.450 175.810 1.640 RESID 27 (P): CA 64.908 64.908 64.572 0.336 RESID 27 (P): CB 31.265 31.265 31.821 -0.556 RESID 28 (N): N 118.995 118.995 113.680 5.315 RESID 28 (N): HA 4.475 4.475 5.292 -0.817 RESID 28 (N): C 179.421 179.421 173.992 5.429 RESID 28 (N): CA 55.368 55.368 52.717 2.651 RESID 28 (N): CB 38.967 38.967 39.960 -0.993 RESID 28 (N): H 8.458 8.458 8.135 0.323 RESID 29 (E): N 123.128 123.128 119.017 4.111 RESID 29 (E): HA 4.291 4.291 4.616 -0.325 RESID 29 (E): C 175.883 175.883 174.204 1.679 RESID 29 (E): CA 56.876 56.876 55.101 1.775 RESID 29 (E): CB 31.863 31.863 33.848 -1.985 RESID 29 (E): H 8.294 8.294 7.572 0.722 RESID 30 (V): N 123.635 123.635 121.057 2.578 RESID 30 (V): HA 5.293 5.293 4.736 0.557 RESID 30 (V): C 177.201 177.201 174.902 2.299 RESID 30 (V): CA 60.562 60.562 60.767 -0.205 RESID 30 (V): CB 33.419 33.419 33.986 -0.567 RESID 30 (V): H 8.067 8.067 8.440 -0.373 RESID 31 (A): N 127.391 127.391 130.490 -3.099 RESID 31 (A): HA 4.919 4.919 4.896 0.023 RESID 31 (A): C 176.179 176.179 176.039 0.140 RESID 31 (A): CA 51.470 51.470 49.955 1.515 RESID 31 (A): CB 24.772 24.772 21.352 3.420 RESID 31 (A): H 9.086 9.086 8.375 0.711 RESID 32 (I): N 118.468 118.468 126.021 -7.553 RESID 32 (I): HA 5.102 5.102 4.527 0.575 RESID 32 (I): C 176.300 176.300 174.747 1.553 RESID 32 (I): CA 59.604 59.604 60.857 -1.253 RESID 32 (I): CB 41.416 41.416 38.693 2.723 RESID 32 (I): H 8.175 8.175 8.294 -0.119 RESID 33 (F): N 123.926 123.926 128.081 -4.155 RESID 33 (F): HA 5.407 5.407 5.502 -0.095 RESID 33 (F): C 176.695 176.695 176.069 0.626 RESID 33 (F): CA 56.627 56.627 55.141 1.486 RESID 33 (F): CB 41.583 41.583 39.925 1.658 RESID 33 (F): H 9.277 9.277 8.888 0.389 RESID 34 (M): N 120.519 120.519 123.716 -3.197 RESID 34 (M): HA 5.517 5.517 5.447 0.070 RESID 34 (M): C 177.123 177.123 175.611 1.512 RESID 34 (M): CA 53.515 53.515 55.502 -1.987 RESID 34 (M): CB 36.447 36.447 33.599 2.848 RESID 34 (M): H 8.606 8.606 8.904 -0.298 RESID 35 (F): N 118.119 118.119 120.149 -2.030 RESID 35 (F): HA 4.642 4.642 5.198 -0.556 RESID 35 (F): C 175.188 175.188 174.497 0.691 RESID 35 (F): CA 56.100 56.100 55.622 0.478 RESID 35 (F): CB 41.450 41.450 41.148 0.302 RESID 35 (F): H 8.832 8.832 8.741 0.091 RESID 36 (E): N 120.598 120.598 124.340 -3.742 RESID 36 (E): HA 4.890 4.890 4.214 0.676 RESID 36 (E): C 179.258 179.258 175.899 3.359 RESID 36 (E): CA 57.184 57.184 56.852 0.332 RESID 36 (E): CB 30.844 30.844 29.720 1.124 RESID 36 (E): H 9.421 9.421 8.821 0.600 RESID 37 (V): N 122.817 122.817 119.967 2.850 RESID 37 (V): HA 4.230 4.230 4.180 0.050 RESID 37 (V): C 176.550 176.550 177.211 -0.661 RESID 37 (V): CA 65.923 65.923 62.753 3.170 RESID 37 (V): H 9.005 9.005 7.516 1.489 RESID 38 (G): N 109.660 109.660 110.886 -1.226 RESID 38 (G): C 173.860 173.860 174.476 -0.616 RESID 38 (G): CA 44.560 44.560 45.702 -1.142 RESID 38 (G): H 8.440 8.440 8.802 -0.362 RESID 39 (D): N 119.440 119.440 121.388 -1.948 RESID 39 (D): HA 4.910 4.910 4.471 0.439 RESID 39 (D): C 177.550 177.550 176.203 1.347 RESID 39 (D): CA 54.420 54.420 54.571 -0.151 RESID 39 (D): CB 37.150 37.150 39.329 -2.179 RESID 39 (D): H 8.330 8.330 7.809 0.521 RESID 40 (F): N 123.361 123.361 121.671 1.690 RESID 40 (F): HA 4.620 4.620 4.309 0.311 RESID 40 (F): CA 56.250 56.250 58.918 -2.668 RESID 40 (F): CB 36.150 36.150 39.072 -2.922 RESID 40 (F): H 7.949 7.949 7.675 0.274 RESID 41 (S): N 121.483 121.483 115.958 5.525 RESID 41 (S): HA 4.492 4.492 3.840 0.652 RESID 41 (S): C 174.554 174.554 175.873 -1.319 RESID 41 (S): CA 59.660 59.660 60.203 -0.543 RESID 41 (S): CB 63.220 63.220 62.257 0.963 RESID 41 (S): H 8.519 8.519 7.736 0.783 RESID 42 (N): N 118.920 118.920 119.645 -0.725 RESID 42 (N): HA 4.910 4.910 4.606 0.304 RESID 42 (N): CA 53.490 53.490 55.166 -1.676 RESID 42 (N): CB 38.120 38.120 38.501 -0.381 RESID 42 (N): H 8.330 8.330 8.229 0.101 RESID 43 (I): N 121.540 121.540 121.258 0.282 RESID 43 (I): HA 4.180 4.180 3.910 0.270 RESID 43 (I): CA 60.110 60.110 66.106 -5.996 RESID 43 (I): CB 38.440 38.440 35.053 3.387 RESID 43 (I): H 8.293 8.293 7.132 1.161 RESID 44 (P): HA 4.461 4.461 4.398 0.063 RESID 44 (P): C 176.465 176.465 178.658 -2.193 RESID 44 (P): CA 65.358 65.358 65.285 0.073 RESID 44 (P): CB 30.441 30.441 31.076 -0.635 RESID 45 (K): N 116.236 116.236 119.447 -3.211 RESID 45 (K): HA 4.128 4.128 4.026 0.102 RESID 45 (K): C 181.467 181.467 178.667 2.800 RESID 45 (K): CA 59.712 59.712 59.351 0.361 RESID 45 (K): CB 33.281 33.281 32.116 1.165 RESID 45 (K): H 7.270 7.270 7.511 -0.241 RESID 46 (S): N 116.059 116.059 115.514 0.545 RESID 46 (S): HA 4.080 4.080 4.296 -0.216 RESID 46 (S): C 177.432 177.432 177.032 0.400 RESID 46 (S): CA 63.202 63.202 60.986 2.216 RESID 46 (S): CB 62.118 62.118 62.903 -0.785 RESID 46 (S): H 8.293 8.293 7.725 0.568 RESID 47 (A): N 126.579 126.579 123.777 2.802 RESID 47 (A): HA 4.128 4.128 4.018 0.110 RESID 47 (A): C 181.528 181.528 178.313 3.215 RESID 47 (A): CA 55.704 55.704 54.596 1.108 RESID 47 (A): CB 18.326 18.326 18.193 0.133 RESID 47 (A): H 6.990 6.990 7.656 -0.666 RESID 48 (E): N 117.980 117.980 117.515 0.465 RESID 48 (E): HA 4.062 4.062 2.842 1.220 RESID 48 (E): C 180.822 180.822 177.236 3.586 RESID 48 (E): CA 59.100 59.100 57.441 1.659 RESID 48 (E): CB 29.770 29.770 29.362 0.408 RESID 48 (E): H 7.863 7.863 7.321 0.542 RESID 49 (F): N 122.179 122.179 117.183 4.996 RESID 49 (F): HA 4.117 4.117 4.148 -0.031 RESID 49 (F): C 179.580 179.580 176.908 2.672 RESID 49 (F): CA 57.813 57.813 60.435 -2.622 RESID 49 (F): CB 41.695 41.695 39.106 2.589 RESID 49 (F): H 8.341 8.341 7.631 0.710 RESID 50 (I): N 117.469 117.469 117.158 0.311 RESID 50 (I): HA 3.533 3.533 3.944 -0.411 RESID 50 (I): C 179.698 179.698 176.342 3.356 RESID 50 (I): CA 62.884 62.884 63.009 -0.125 RESID 50 (I): CB 36.669 36.669 38.077 -1.408 RESID 50 (I): H 8.322 8.322 7.243 1.079 RESID 51 (Q): N 117.190 117.190 116.836 0.354 RESID 51 (Q): HA 4.261 4.261 4.499 -0.238 RESID 51 (Q): C 182.627 182.627 175.345 7.282 RESID 51 (Q): CA 58.862 58.862 55.108 3.754 RESID 51 (Q): CB 28.451 28.451 31.634 -3.183 RESID 51 (Q): H 7.887 7.887 7.725 0.162 RESID 52 (S): N 117.670 117.670 119.224 -1.554 RESID 52 (S): HA 4.137 4.137 4.232 -0.095 RESID 52 (S): CA 61.401 61.401 60.899 0.502 RESID 52 (S): CB 62.615 62.615 63.535 -0.920 RESID 52 (S): H 8.556 8.556 8.675 -0.119 RESID 53 (K): N 119.008 119.008 119.797 -0.789 RESID 53 (K): HA 4.170 4.170 4.430 -0.260 RESID 53 (K): C 177.911 177.911 175.653 2.258 RESID 53 (K): CA 54.662 54.662 56.054 -1.392 RESID 53 (K): CB 32.652 32.652 33.483 -0.831 RESID 53 (K): H 7.064 7.064 8.297 -1.233 RESID 54 (G): N 105.188 105.188 112.187 -6.999 RESID 54 (G): C 175.528 175.528 173.677 1.851 RESID 54 (G): CA 45.118 45.118 45.570 -0.452 RESID 54 (G): H 7.548 7.548 8.679 -1.131 RESID 55 (H): N 118.294 118.294 122.316 -4.022 RESID 55 (H): HA 4.947 4.947 4.873 0.074 RESID 55 (H): C 175.240 175.240 174.405 0.835 RESID 55 (H): CA 54.847 54.847 55.463 -0.616 RESID 55 (H): CB 31.315 31.315 29.307 2.008 RESID 55 (H): H 6.998 6.998 8.170 -1.172 RESID 56 (E): N 118.205 118.205 126.174 -7.969 RESID 56 (E): HA 4.666 4.666 4.417 0.249 RESID 56 (E): C 176.766 176.766 174.917 1.849 RESID 56 (E): CA 55.162 55.162 55.203 -0.041 RESID 56 (E): CB 33.110 33.110 32.540 0.570 RESID 56 (E): H 8.509 8.509 8.054 0.455 RESID 57 (L): N 127.769 127.769 127.189 0.580 RESID 57 (L): HA 4.786 4.786 4.643 0.143 RESID 57 (L): C 177.854 177.854 177.819 0.035 RESID 57 (L): CA 53.780 53.780 54.055 -0.275 RESID 57 (L): CB 42.676 42.676 40.153 2.523 RESID 57 (L): H 8.978 8.978 8.768 0.210 RESID 58 (L): N 128.364 128.364 127.227 1.137 RESID 58 (L): HA 4.402 4.402 4.044 0.358 RESID 58 (L): C 179.469 179.469 177.249 2.220 RESID 58 (L): CA 56.534 56.534 57.282 -0.749 RESID 58 (L): CB 42.371 42.371 42.824 -0.453 RESID 58 (L): H 9.128 9.128 8.351 0.777 RESID 59 (N): N 113.622 113.622 113.704 -0.082 RESID 59 (N): HA 4.918 4.918 4.816 0.102 RESID 59 (N): C 175.560 175.560 174.027 1.533 RESID 59 (N): CA 52.389 52.389 53.518 -1.129 RESID 59 (N): CB 41.887 41.887 39.706 2.181 RESID 59 (N): H 7.574 7.574 7.818 -0.244 RESID 60 (S): N 118.134 118.134 116.873 1.261 RESID 60 (S): HA 4.045 4.045 4.526 -0.481 RESID 60 (S): CA 56.925 56.925 59.302 -2.377 RESID 60 (S): CB 63.649 63.649 63.904 -0.255 RESID 60 (S): H 8.436 8.436 8.567 -0.131 RESID 61 (L): N 128.266 128.266 120.685 7.581 RESID 61 (L): HA 4.219 4.219 5.024 -0.805 RESID 61 (L): CA 55.106 55.106 55.747 -0.641 RESID 61 (L): CB 44.577 44.577 42.956 1.621 RESID 61 (L): H 8.725 8.725 7.922 0.803 RESID 62 (R): N 122.383 122.383 124.861 -2.478 RESID 62 (R): HA 4.312 4.312 4.379 -0.067 RESID 62 (R): C 176.560 176.560 175.274 1.286 RESID 62 (R): CA 57.290 57.290 53.094 4.196 RESID 62 (R): CB 30.828 30.828 29.672 1.155 RESID 62 (R): H 7.303 7.303 8.455 -1.152 RESID 63 (F): N 120.560 120.560 120.154 0.406 RESID 63 (F): HA 4.613 4.613 4.490 0.123 RESID 63 (F): CA 61.377 61.377 58.682 2.695 RESID 63 (F): CB 39.908 39.908 38.393 1.515 RESID 63 (F): H 8.321 8.321 8.452 -0.131 RESID 64 (N): N 117.616 117.616 121.856 -4.240 RESID 64 (N): HA 4.377 4.377 4.389 -0.012 RESID 64 (N): C 176.642 176.642 174.577 2.065 RESID 64 (N): CA 53.465 53.465 53.348 0.117 RESID 64 (N): CB 37.450 37.450 38.793 -1.343 RESID 64 (N): H 8.101 8.101 8.524 -0.423 RESID 65 (Q): N 115.548 115.548 119.988 -4.440 RESID 65 (Q): HA 4.275 4.275 4.559 -0.284 RESID 65 (Q): C 178.411 178.411 174.919 3.492 RESID 65 (Q): CA 59.127 59.127 54.504 4.623 RESID 65 (Q): CB 28.650 28.650 30.581 -1.931 RESID 65 (Q): H 8.330 8.330 7.596 0.734 RESID 66 (A): N 120.802 120.802 123.434 -2.632 RESID 66 (A): HA 4.652 4.652 4.211 0.441 RESID 66 (A): C 178.893 178.893 177.002 1.891 RESID 66 (A): CA 52.751 52.751 52.514 0.237 RESID 66 (A): CB 21.705 21.705 19.113 2.592 RESID 66 (A): H 8.346 8.346 8.253 0.093 RESID 67 (D): N 118.909 118.909 119.710 -0.801 RESID 67 (D): HA 4.612 4.612 4.366 0.246 RESID 67 (D): C 175.639 175.639 175.382 0.257 RESID 67 (D): CA 54.726 54.726 55.092 -0.366 RESID 67 (D): CB 45.152 45.152 41.206 3.946 RESID 67 (D): H 8.117 8.117 8.207 -0.090 RESID 68 (W): HA 4.477 4.477 4.845 -0.368 RESID 68 (W): CA 56.253 56.253 56.032 0.220 RESID 68 (W): CB 33.719 33.719 33.757 -0.038 RESID 68 (W): H 8.310 8.310 7.862 0.448 RESID 69 (T): N 114.495 114.495 110.714 3.781 RESID 69 (T): HA 5.605 5.605 5.037 0.568 RESID 69 (T): C 176.005 176.005 173.098 2.907 RESID 69 (T): CA 58.855 58.855 60.371 -1.516 RESID 69 (T): CB 72.755 72.755 71.483 1.272 RESID 69 (T): H 7.985 7.985 8.573 -0.588 RESID 70 (I): N 114.448 114.448 122.634 -8.186 RESID 70 (I): HA 5.384 5.384 4.746 0.638 RESID 70 (I): C 175.751 175.751 173.444 2.307 RESID 70 (I): CA 59.637 59.637 59.139 0.498 RESID 70 (I): CB 41.689 41.689 42.203 -0.514 RESID 70 (I): H 8.807 8.807 8.469 0.338 RESID 71 (V): N 124.084 124.084 125.210 -1.126 RESID 71 (V): HA 5.012 5.012 4.613 0.399 RESID 71 (V): C 177.625 177.625 174.622 3.003 RESID 71 (V): CA 61.647 61.647 60.833 0.814 RESID 71 (V): CB 32.482 32.482 32.394 0.088 RESID 71 (V): H 8.500 8.500 8.381 0.119 RESID 72 (V): N 127.753 127.753 123.900 3.853 RESID 72 (V): HA 5.147 5.147 4.444 0.703 RESID 72 (V): C 175.444 175.444 175.109 0.335 RESID 72 (V): CA 60.252 60.252 60.451 -0.199 RESID 72 (V): CB 37.425 37.425 33.952 3.473 RESID 72 (V): H 9.280 9.280 8.211 1.069 RESID 73 (R): N 125.839 125.839 126.706 -0.867 RESID 73 (R): HA 5.458 5.458 5.165 0.293 RESID 73 (R): C 177.981 177.981 175.910 2.071 RESID 73 (R): CA 53.788 53.788 54.295 -0.507 RESID 73 (R): CB 33.855 33.855 31.735 2.120 RESID 73 (R): H 9.194 9.194 8.216 0.978 RESID 74 (K): N 129.522 129.522 124.998 4.524 RESID 74 (K): HA 4.323 4.323 4.469 -0.146 RESID 74 (K): C 178.340 178.340 176.615 1.725 RESID 74 (K): CA 55.983 55.983 56.046 -0.063 RESID 74 (K): CB 33.103 33.103 34.146 -1.043 RESID 74 (K): H 10.930 10.930 8.166 2.764 RESID 75 (K): N 131.817 131.817 118.618 13.199 RESID 75 (K): HA 4.489 4.489 4.536 -0.047 RESID 75 (K): CA 55.927 55.927 56.771 -0.844 RESID 75 (K): CB 29.730 29.730 34.215 -4.485 RESID 75 (K): H 10.873 10.873 8.624 2.249 N HA C CA CB H RESID 3 (R): 2.738 -0.004 2.472 -1.190 0.036 0.004 RESID 4 (F): 3.205 -0.148 2.212 -0.475 -1.218 -0.633 RESID 5 (D): -5.303 -0.442 1.873 -0.923 0.557 0.421 RESID 6 (L): -1.111 -0.045 ----- -0.407 0.738 0.281 RESID 7 (R): 0.044 0.069 2.021 -4.803 0.935 -0.180 RESID 8 (P): ----- 0.054 2.043 0.730 0.199 ----- RESID 9 (L): -4.568 -0.243 3.097 0.750 -0.704 -0.260 RESID 10 (K): 0.120 -0.034 4.029 -0.017 3.159 0.807 RESID 11 (A): 1.163 0.201 0.855 1.907 -0.564 0.190 RESID 12 (G): -1.649 ----- 3.271 1.808 ----- -0.901 RESID 13 (I): 0.303 -0.110 0.528 -2.011 -1.423 0.212 RESID 14 (F): -0.433 -0.775 2.738 2.678 -0.151 -0.479 RESID 15 (E): 2.121 0.801 4.225 2.906 -0.498 0.169 RESID 16 (R): 2.843 0.262 1.037 -1.276 -0.944 0.419 RESID 17 (L): -0.444 -0.574 1.020 2.376 1.123 -0.005 RESID 18 (E): -3.183 0.438 1.345 0.128 0.260 0.140 RESID 19 (E): 0.839 0.023 2.285 0.889 0.907 0.235 RESID 20 (L): -0.867 -0.224 2.867 0.219 -0.027 0.846 RESID 21 (I): 0.143 -0.067 4.820 2.947 0.856 0.674 RESID 22 (E): -2.887 -0.092 2.471 1.078 1.104 0.667 RESID 23 (K): -3.667 0.290 2.614 -0.464 2.186 1.383 RESID 24 (E): -1.450 0.559 0.041 -1.097 0.276 0.522 RESID 25 (M): -2.835 0.581 0.916 -0.065 5.245 -0.681 RESID 26 (Q): 1.635 -0.019 -0.606 -2.854 -0.493 1.151 RESID 27 (P): ----- -0.475 1.640 0.336 -0.556 ----- RESID 28 (N): 5.315 -0.817 5.429 2.651 -0.993 0.323 RESID 29 (E): 4.111 -0.325 1.679 1.775 -1.985 0.722 RESID 30 (V): 2.578 0.557 2.299 -0.205 -0.567 -0.373 RESID 31 (A): -3.099 0.023 0.140 1.515 3.420 0.711 RESID 32 (I): -7.553 0.575 1.553 -1.253 2.723 -0.119 RESID 33 (F): -4.155 -0.095 0.626 1.486 1.658 0.389 RESID 34 (M): -3.197 0.070 1.512 -1.987 2.848 -0.298 RESID 35 (F): -2.030 -0.556 0.691 0.478 0.302 0.091 RESID 36 (E): -3.742 0.676 3.359 0.332 1.124 0.600 RESID 37 (V): 2.850 0.050 -0.661 3.170 ----- 1.489 RESID 38 (G): -1.226 ----- -0.616 -1.142 ----- -0.362 RESID 39 (D): -1.948 0.439 1.347 -0.151 -2.179 0.521 RESID 40 (F): 1.690 0.311 ----- -2.668 -2.922 0.274 RESID 41 (S): 5.525 0.652 -1.319 -0.543 0.963 0.783 RESID 42 (N): -0.725 0.304 ----- -1.676 -0.381 0.101 RESID 43 (I): 0.282 0.270 ----- -5.996 3.387 1.161 RESID 44 (P): ----- 0.063 -2.193 0.073 -0.635 ----- RESID 45 (K): -3.211 0.102 2.800 0.361 1.165 -0.241 RESID 46 (S): 0.545 -0.216 0.400 2.216 -0.785 0.568 RESID 47 (A): 2.802 0.110 3.215 1.108 0.133 -0.666 RESID 48 (E): 0.465 1.220 3.586 1.659 0.408 0.542 RESID 49 (F): 4.996 -0.031 2.672 -2.622 2.589 0.710 RESID 50 (I): 0.311 -0.411 3.356 -0.125 -1.408 1.079 RESID 51 (Q): 0.354 -0.238 7.282 3.754 -3.183 0.162 RESID 52 (S): -1.554 -0.095 ----- 0.502 -0.920 -0.119 RESID 53 (K): -0.789 -0.260 2.258 -1.392 -0.831 -1.233 RESID 54 (G): -6.999 ----- 1.851 -0.452 ----- -1.131 RESID 55 (H): -4.022 0.074 0.835 -0.616 2.008 -1.172 RESID 56 (E): -7.969 0.249 1.849 -0.041 0.570 0.455 RESID 57 (L): 0.580 0.143 0.035 -0.275 2.523 0.210 RESID 58 (L): 1.137 0.358 2.220 -0.749 -0.453 0.777 RESID 59 (N): -0.082 0.102 1.533 -1.129 2.181 -0.244 RESID 60 (S): 1.261 -0.481 ----- -2.377 -0.255 -0.131 RESID 61 (L): 7.581 -0.805 ----- -0.641 1.621 0.803 RESID 62 (R): -2.478 -0.067 1.286 4.196 1.155 -1.152 RESID 63 (F): 0.406 0.123 ----- 2.695 1.515 -0.131 RESID 64 (N): -4.240 -0.012 2.065 0.117 -1.343 -0.423 RESID 65 (Q): -4.440 -0.284 3.492 4.623 -1.931 0.734 RESID 66 (A): -2.632 0.441 1.891 0.237 2.592 0.093 RESID 67 (D): -0.801 0.246 0.257 -0.366 3.946 -0.090 RESID 68 (W): ----- -0.368 ----- 0.220 -0.038 0.448 RESID 69 (T): 3.781 0.568 2.907 -1.516 1.272 -0.588 RESID 70 (I): -8.186 0.638 2.307 0.498 -0.514 0.338 RESID 71 (V): -1.126 0.399 3.003 0.814 0.088 0.119 RESID 72 (V): 3.853 0.703 0.335 -0.199 3.473 1.069 RESID 73 (R): -0.867 0.293 2.071 -0.507 2.120 0.978 RESID 74 (K): 4.524 -0.146 1.725 -0.063 -1.043 2.764 RESID 75 (K): 13.199 -0.047 ----- -0.844 -4.485 2.249 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 70 Average Difference: 0.218 +/- 3.746 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 76 Average Difference: -0.059 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 2.442 ppm Count: 64 Average Difference: -1.869 +/- 1.584 ppm DATA CS_STAT_INFO CA RMS: 1.850 ppm Count: 74 Average Difference: -0.132 +/- 1.858 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 70 Average Difference: -0.440 +/- 1.771 ppm DATA CS_STAT_INFO HN RMS: 0.768 ppm Count: 71 Average Difference: -0.263 +/- 0.727 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.410 6.989 RESID 2 (K): HA 3.954 3.954 4.738 -0.784 RESID 2 (K): C 175.826 175.826 174.844 0.982 RESID 2 (K): CA 57.475 57.475 55.652 1.823 RESID 2 (K): CB 34.009 34.009 33.349 0.660 RESID 2 (K): H 9.167 9.167 8.465 0.702 RESID 3 (R): N 121.207 121.207 118.406 2.801 RESID 3 (R): HA 4.797 4.797 4.828 -0.031 RESID 3 (R): C 176.719 176.719 174.217 2.502 RESID 3 (R): CA 54.082 54.082 55.245 -1.163 RESID 3 (R): CB 32.816 32.816 32.791 0.025 RESID 3 (R): H 7.705 7.705 7.774 -0.069 RESID 4 (F): N 124.380 124.380 121.260 3.120 RESID 4 (F): HA 4.729 4.729 4.843 -0.114 RESID 4 (F): C 176.180 176.180 173.951 2.229 RESID 4 (F): CA 56.584 56.584 57.204 -0.620 RESID 4 (F): CB 41.758 41.758 42.749 -0.991 RESID 4 (F): H 8.913 8.913 9.502 -0.589 RESID 5 (D): N 123.331 123.331 127.852 -4.521 RESID 5 (D): HA 4.390 4.390 4.877 -0.487 RESID 5 (D): C 177.524 177.524 175.737 1.787 RESID 5 (D): CA 53.344 53.344 53.997 -0.653 RESID 5 (D): CB 41.043 41.043 40.957 0.086 RESID 5 (D): H 9.113 9.113 8.611 0.502 RESID 6 (L): N 122.540 122.540 124.746 -2.206 RESID 6 (L): HA 4.304 4.304 4.409 -0.105 RESID 6 (L): CA 55.260 55.260 54.411 0.849 RESID 6 (L): CB 42.680 42.680 41.729 0.951 RESID 6 (L): H 8.305 8.305 8.438 -0.133 RESID 7 (R): N 121.715 121.715 122.029 -0.314 RESID 7 (R): HA 4.156 4.156 4.080 0.076 RESID 7 (R): C 177.664 177.664 175.478 2.186 RESID 7 (R): CA 56.463 56.463 60.366 -3.903 RESID 7 (R): CB 29.315 29.315 28.634 0.681 RESID 7 (R): H 8.293 8.293 8.286 0.007 RESID 8 (P): HA 4.365 4.365 4.330 0.035 RESID 8 (P): C 178.886 178.886 176.770 2.116 RESID 8 (P): CA 65.193 65.193 63.331 1.862 RESID 8 (P): CB 31.566 31.566 31.695 -0.129 RESID 9 (L): N 114.107 114.107 121.299 -7.192 RESID 9 (L): HA 4.175 4.175 4.355 -0.180 RESID 9 (L): C 178.897 178.897 176.328 2.569 RESID 9 (L): CA 54.878 54.878 54.879 -0.001 RESID 9 (L): CB 41.222 41.222 43.664 -2.442 RESID 9 (L): H 7.310 7.310 7.276 0.034 RESID 10 (K): N 116.563 116.563 120.916 -4.353 RESID 10 (K): HA 3.823 3.823 4.376 -0.553 RESID 10 (K): C 178.805 178.805 175.531 3.274 RESID 10 (K): CA 57.693 57.693 54.922 2.771 RESID 10 (K): CB 34.124 34.124 33.764 0.360 RESID 10 (K): H 8.132 8.132 8.011 0.121 RESID 11 (A): N 124.134 124.134 123.295 0.839 RESID 11 (A): HA 4.399 4.399 3.901 0.498 RESID 11 (A): C 178.877 178.877 178.038 0.839 RESID 11 (A): CA 53.292 53.292 52.859 0.433 RESID 11 (A): CB 19.310 19.310 18.559 0.751 RESID 11 (A): H 8.239 8.239 8.344 -0.105 RESID 12 (G): N 108.661 108.661 111.647 -2.986 RESID 12 (G): C 178.614 178.614 175.253 3.361 RESID 12 (G): CA 47.640 47.640 45.666 1.974 RESID 12 (G): H 8.186 8.186 8.935 -0.749 RESID 13 (I): N 123.465 123.465 123.941 -0.476 RESID 13 (I): HA 4.150 4.150 4.160 -0.010 RESID 13 (I): C 177.234 177.234 176.508 0.726 RESID 13 (I): CA 60.500 60.500 62.396 -1.896 RESID 13 (I): CB 36.970 36.970 38.502 -1.532 RESID 13 (I): H 8.309 8.309 7.374 0.935 RESID 14 (F): N 119.560 119.560 120.380 -0.820 RESID 14 (F): HA 3.354 3.354 4.175 -0.821 RESID 14 (F): C 179.301 179.301 176.739 2.562 RESID 14 (F): CA 63.883 63.883 61.355 2.528 RESID 14 (F): CB 37.608 37.608 37.883 -0.275 RESID 14 (F): H 7.801 7.801 8.058 -0.257 RESID 15 (E): N 121.567 121.567 119.942 1.625 RESID 15 (E): HA 4.260 4.260 3.405 0.855 RESID 15 (E): C 181.428 181.428 177.562 3.866 RESID 15 (E): CA 60.579 60.579 58.239 2.340 RESID 15 (E): CB 28.158 28.158 28.786 -0.628 RESID 15 (E): H 8.331 8.331 8.151 0.180 RESID 16 (R): N 121.602 121.602 118.873 2.729 RESID 16 (R): HA 4.104 4.104 3.744 0.360 RESID 16 (R): C 179.418 179.418 178.926 0.492 RESID 16 (R): CA 56.877 56.877 58.854 -1.977 RESID 16 (R): CB 29.397 29.397 29.883 -0.485 RESID 16 (R): H 8.240 8.240 7.071 1.169 RESID 17 (L): N 119.769 119.769 120.323 -0.554 RESID 17 (L): HA 3.619 3.619 4.059 -0.440 RESID 17 (L): C 179.136 179.136 177.827 1.309 RESID 17 (L): CA 59.104 59.104 57.071 2.033 RESID 17 (L): CB 42.770 42.770 41.291 1.480 RESID 17 (L): H 8.134 8.134 8.528 -0.394 RESID 18 (E): N 115.547 115.547 118.374 -2.827 RESID 18 (E): HA 3.889 3.889 3.323 0.566 RESID 18 (E): C 179.643 179.643 178.196 1.447 RESID 18 (E): CA 59.929 59.929 59.451 0.478 RESID 18 (E): CB 29.170 29.170 28.868 0.302 RESID 18 (E): H 7.674 7.674 7.591 0.083 RESID 19 (E): N 119.211 119.211 118.496 0.715 RESID 19 (E): HA 4.047 4.047 4.021 0.026 RESID 19 (E): C 180.374 180.374 178.080 2.294 RESID 19 (E): CA 59.441 59.441 57.942 1.499 RESID 19 (E): CB 30.269 30.269 29.502 0.767 RESID 19 (E): H 7.782 7.782 7.299 0.483 RESID 20 (L): N 119.264 119.264 120.418 -1.154 RESID 20 (L): HA 3.761 3.761 3.933 -0.172 RESID 20 (L): C 181.666 181.666 178.864 2.802 RESID 20 (L): CA 57.862 57.862 57.746 0.116 RESID 20 (L): CB 42.111 42.111 42.068 0.043 RESID 20 (L): H 8.507 8.507 7.470 1.037 RESID 21 (I): N 117.879 117.879 117.871 0.008 RESID 21 (I): HA 3.697 3.697 3.798 -0.101 RESID 21 (I): C 181.696 181.696 176.935 4.761 RESID 21 (I): CA 65.174 65.174 61.827 3.347 RESID 21 (I): CB 38.420 38.420 37.870 0.550 RESID 21 (I): H 7.750 7.750 7.027 0.723 RESID 22 (E): N 116.656 116.656 119.548 -2.892 RESID 22 (E): HA 3.891 3.891 3.939 -0.048 RESID 22 (E): C 180.424 180.424 177.779 2.645 RESID 22 (E): CA 59.864 59.864 59.334 0.530 RESID 22 (E): CB 30.047 30.047 29.357 0.690 RESID 22 (E): H 8.203 8.203 7.480 0.723 RESID 23 (K): N 113.426 113.426 116.794 -3.368 RESID 23 (K): HA 4.392 4.392 4.117 0.275 RESID 23 (K): C 180.639 180.639 177.764 2.875 RESID 23 (K): CA 57.952 57.952 58.518 -0.566 RESID 23 (K): CB 34.655 34.655 32.545 2.110 RESID 23 (K): H 8.713 8.713 7.372 1.341 RESID 24 (E): N 115.943 115.943 117.091 -1.148 RESID 24 (E): HA 4.730 4.730 4.180 0.550 RESID 24 (E): C 177.407 177.407 177.233 0.174 RESID 24 (E): CA 56.241 56.241 57.002 -0.761 RESID 24 (E): CB 30.664 30.664 30.272 0.392 RESID 24 (E): H 8.225 8.225 7.701 0.524 RESID 25 (M): N 115.075 115.075 118.307 -3.232 RESID 25 (M): HA 4.832 4.832 4.370 0.462 RESID 25 (M): C 177.286 177.286 176.155 1.131 RESID 25 (M): CA 55.022 55.022 55.056 -0.034 RESID 25 (M): CB 37.416 37.416 32.639 4.777 RESID 25 (M): H 6.860 6.860 7.311 -0.451 RESID 26 (Q): N 122.801 122.801 121.599 1.202 RESID 26 (Q): HA 4.345 4.345 4.412 -0.067 RESID 26 (Q): C 175.718 175.718 176.018 -0.300 RESID 26 (Q): CA 52.909 52.909 55.612 -2.703 RESID 26 (Q): CB 28.417 28.417 29.025 -0.608 RESID 26 (Q): H 9.264 9.264 8.373 0.891 RESID 27 (P): HA 3.915 3.915 4.380 -0.465 RESID 27 (P): C 177.450 177.450 175.825 1.625 RESID 27 (P): CA 64.908 64.908 64.883 0.025 RESID 27 (P): CB 31.265 31.265 32.053 -0.788 RESID 28 (N): N 118.995 118.995 113.486 5.509 RESID 28 (N): HA 4.475 4.475 5.161 -0.686 RESID 28 (N): C 179.421 179.421 174.075 5.346 RESID 28 (N): CA 55.368 55.368 52.405 2.963 RESID 28 (N): CB 38.967 38.967 39.989 -1.022 RESID 28 (N): H 8.458 8.458 8.160 0.298 RESID 29 (E): N 123.128 123.128 119.270 3.858 RESID 29 (E): HA 4.291 4.291 4.634 -0.343 RESID 29 (E): C 175.883 175.883 174.219 1.664 RESID 29 (E): CA 56.876 56.876 54.713 2.163 RESID 29 (E): CB 31.863 31.863 33.757 -1.894 RESID 29 (E): H 8.294 8.294 7.600 0.694 RESID 30 (V): N 123.635 123.635 120.753 2.882 RESID 30 (V): HA 5.293 5.293 4.697 0.597 RESID 30 (V): C 177.201 177.201 174.940 2.261 RESID 30 (V): CA 60.562 60.562 60.457 0.105 RESID 30 (V): CB 33.419 33.419 34.067 -0.648 RESID 30 (V): H 8.067 8.067 8.451 -0.384 RESID 31 (A): N 127.391 127.391 130.480 -3.089 RESID 31 (A): HA 4.919 4.919 4.955 -0.036 RESID 31 (A): C 176.179 176.179 176.071 0.108 RESID 31 (A): CA 51.470 51.470 49.968 1.502 RESID 31 (A): CB 24.772 24.772 21.299 3.473 RESID 31 (A): H 9.086 9.086 8.314 0.772 RESID 32 (I): N 118.468 118.468 126.198 -7.730 RESID 32 (I): HA 5.102 5.102 4.435 0.667 RESID 32 (I): C 176.300 176.300 174.721 1.579 RESID 32 (I): CA 59.604 59.604 60.771 -1.167 RESID 32 (I): CB 41.416 41.416 38.687 2.729 RESID 32 (I): H 8.175 8.175 7.974 0.201 RESID 33 (F): N 123.926 123.926 127.898 -3.972 RESID 33 (F): HA 5.407 5.407 5.513 -0.105 RESID 33 (F): C 176.695 176.695 176.062 0.633 RESID 33 (F): CA 56.627 56.627 55.125 1.502 RESID 33 (F): CB 41.583 41.583 39.236 2.348 RESID 33 (F): H 9.277 9.277 8.835 0.442 RESID 34 (M): N 120.519 120.519 124.587 -4.068 RESID 34 (M): HA 5.517 5.517 5.314 0.203 RESID 34 (M): C 177.123 177.123 175.299 1.824 RESID 34 (M): CA 53.515 53.515 55.887 -2.372 RESID 34 (M): CB 36.447 36.447 34.035 2.412 RESID 34 (M): H 8.606 8.606 8.879 -0.273 RESID 35 (F): N 118.119 118.119 120.712 -2.593 RESID 35 (F): HA 4.642 4.642 5.175 -0.533 RESID 35 (F): C 175.188 175.188 174.100 1.088 RESID 35 (F): CA 56.100 56.100 55.697 0.403 RESID 35 (F): CB 41.450 41.450 40.818 0.632 RESID 35 (F): H 8.832 8.832 8.839 -0.007 RESID 36 (E): N 120.598 120.598 122.926 -2.328 RESID 36 (E): HA 4.890 4.890 4.256 0.634 RESID 36 (E): C 179.258 179.258 175.588 3.670 RESID 36 (E): CA 57.184 57.184 56.169 1.015 RESID 36 (E): CB 30.844 30.844 29.872 0.972 RESID 36 (E): H 9.421 9.421 8.848 0.573 RESID 37 (V): N 122.817 122.817 119.681 3.136 RESID 37 (V): HA 4.230 4.230 4.161 0.069 RESID 37 (V): C 176.550 176.550 177.109 -0.559 RESID 37 (V): CA 65.923 65.923 62.359 3.564 RESID 37 (V): H 9.005 9.005 7.469 1.536 RESID 38 (G): N 109.660 109.660 110.315 -0.655 RESID 38 (G): C 173.860 173.860 174.843 -0.983 RESID 38 (G): CA 44.560 44.560 45.414 -0.854 RESID 38 (G): H 8.440 8.440 8.618 -0.178 RESID 39 (D): N 119.440 119.440 123.035 -3.595 RESID 39 (D): HA 4.910 4.910 4.563 0.347 RESID 39 (D): C 177.550 177.550 175.793 1.757 RESID 39 (D): CA 54.420 54.420 54.679 -0.259 RESID 39 (D): CB 37.150 37.150 39.199 -2.049 RESID 39 (D): H 8.330 8.330 8.506 -0.176 RESID 40 (F): N 123.361 123.361 121.513 1.848 RESID 40 (F): HA 4.620 4.620 4.481 0.139 RESID 40 (F): CA 56.250 56.250 58.931 -2.681 RESID 40 (F): CB 36.150 36.150 39.061 -2.911 RESID 40 (F): H 7.949 7.949 7.949 0.000 RESID 41 (S): N 121.483 121.483 116.337 5.146 RESID 41 (S): HA 4.492 4.492 3.837 0.655 RESID 41 (S): C 174.554 174.554 175.583 -1.029 RESID 41 (S): CA 59.660 59.660 60.098 -0.438 RESID 41 (S): CB 63.220 63.220 62.158 1.062 RESID 41 (S): H 8.519 8.519 7.760 0.759 RESID 42 (N): N 118.920 118.920 118.895 0.025 RESID 42 (N): HA 4.910 4.910 4.582 0.328 RESID 42 (N): CA 53.490 53.490 54.596 -1.106 RESID 42 (N): CB 38.120 38.120 38.604 -0.484 RESID 42 (N): H 8.330 8.330 8.112 0.218 RESID 43 (I): N 121.540 121.540 121.152 0.388 RESID 43 (I): HA 4.180 4.180 3.854 0.326 RESID 43 (I): CA 60.110 60.110 66.113 -6.003 RESID 43 (I): CB 38.440 38.440 35.020 3.420 RESID 43 (I): H 8.293 8.293 7.113 1.180 RESID 44 (P): HA 4.461 4.461 4.336 0.125 RESID 44 (P): C 176.465 176.465 178.488 -2.023 RESID 44 (P): CA 65.358 65.358 65.117 0.241 RESID 44 (P): CB 30.441 30.441 31.145 -0.704 RESID 45 (K): N 116.236 116.236 118.521 -2.285 RESID 45 (K): HA 4.128 4.128 4.150 -0.022 RESID 45 (K): C 181.467 181.467 178.394 3.073 RESID 45 (K): CA 59.712 59.712 58.739 0.973 RESID 45 (K): CB 33.281 33.281 32.491 0.790 RESID 45 (K): H 7.270 7.270 7.296 -0.026 RESID 46 (S): N 116.059 116.059 115.960 0.099 RESID 46 (S): HA 4.080 4.080 4.234 -0.154 RESID 46 (S): C 177.432 177.432 176.863 0.569 RESID 46 (S): CA 63.202 63.202 60.969 2.232 RESID 46 (S): CB 62.118 62.118 63.052 -0.934 RESID 46 (S): H 8.293 8.293 7.735 0.558 RESID 47 (A): N 126.579 126.579 124.211 2.368 RESID 47 (A): HA 4.128 4.128 4.277 -0.149 RESID 47 (A): C 181.528 181.528 177.874 3.654 RESID 47 (A): CA 55.704 55.704 54.465 1.238 RESID 47 (A): CB 18.326 18.326 18.205 0.121 RESID 47 (A): H 6.990 6.990 7.602 -0.612 RESID 48 (E): N 117.980 117.980 117.183 0.797 RESID 48 (E): HA 4.062 4.062 3.341 0.721 RESID 48 (E): C 180.822 180.822 177.344 3.478 RESID 48 (E): CA 59.100 59.100 57.603 1.497 RESID 48 (E): CB 29.770 29.770 29.343 0.427 RESID 48 (E): H 7.863 7.863 7.491 0.372 RESID 49 (F): N 122.179 122.179 117.500 4.679 RESID 49 (F): HA 4.117 4.117 4.182 -0.065 RESID 49 (F): C 179.580 179.580 176.815 2.765 RESID 49 (F): CA 57.813 57.813 60.375 -2.562 RESID 49 (F): CB 41.695 41.695 39.137 2.558 RESID 49 (F): H 8.341 8.341 7.596 0.746 RESID 50 (I): N 117.469 117.469 117.535 -0.066 RESID 50 (I): HA 3.533 3.533 3.977 -0.444 RESID 50 (I): C 179.698 179.698 176.301 3.397 RESID 50 (I): CA 62.884 62.884 62.246 0.638 RESID 50 (I): CB 36.669 36.669 37.889 -1.220 RESID 50 (I): H 8.322 8.322 7.263 1.059 RESID 51 (Q): N 117.190 117.190 117.657 -0.467 RESID 51 (Q): HA 4.261 4.261 4.543 -0.282 RESID 51 (Q): C 182.627 182.627 175.962 6.665 RESID 51 (Q): CA 58.862 58.862 54.963 3.899 RESID 51 (Q): CB 28.451 28.451 31.631 -3.180 RESID 51 (Q): H 7.887 7.887 7.725 0.162 RESID 52 (S): N 117.670 117.670 121.162 -3.492 RESID 52 (S): HA 4.137 4.137 4.253 -0.116 RESID 52 (S): CA 61.401 61.401 60.843 0.558 RESID 52 (S): CB 62.615 62.615 63.480 -0.865 RESID 52 (S): H 8.556 8.556 8.753 -0.197 RESID 53 (K): N 119.008 119.008 120.444 -1.436 RESID 53 (K): HA 4.170 4.170 4.344 -0.174 RESID 53 (K): C 177.911 177.911 175.451 2.460 RESID 53 (K): CA 54.662 54.662 56.238 -1.576 RESID 53 (K): CB 32.652 32.652 33.494 -0.842 RESID 53 (K): H 7.064 7.064 7.544 -0.480 RESID 54 (G): N 105.188 105.188 112.176 -6.988 RESID 54 (G): C 175.528 175.528 173.707 1.821 RESID 54 (G): CA 45.118 45.118 45.773 -0.655 RESID 54 (G): H 7.548 7.548 8.599 -1.051 RESID 55 (H): N 118.294 118.294 121.993 -3.699 RESID 55 (H): HA 4.947 4.947 4.695 0.252 RESID 55 (H): C 175.240 175.240 174.254 0.986 RESID 55 (H): CA 54.847 54.847 55.415 -0.568 RESID 55 (H): CB 31.315 31.315 29.176 2.139 RESID 55 (H): H 6.998 6.998 8.110 -1.112 RESID 56 (E): N 118.205 118.205 125.865 -7.660 RESID 56 (E): HA 4.666 4.666 4.480 0.186 RESID 56 (E): C 176.766 176.766 174.968 1.798 RESID 56 (E): CA 55.162 55.162 54.921 0.241 RESID 56 (E): CB 33.110 33.110 32.316 0.793 RESID 56 (E): H 8.509 8.509 8.056 0.453 RESID 57 (L): N 127.769 127.769 127.174 0.595 RESID 57 (L): HA 4.786 4.786 4.724 0.062 RESID 57 (L): C 177.854 177.854 177.625 0.229 RESID 57 (L): CA 53.780 53.780 53.978 -0.198 RESID 57 (L): CB 42.676 42.676 40.336 2.340 RESID 57 (L): H 8.978 8.978 8.843 0.135 RESID 58 (L): N 128.364 128.364 124.888 3.476 RESID 58 (L): HA 4.402 4.402 4.029 0.373 RESID 58 (L): C 179.469 179.469 177.376 2.093 RESID 58 (L): CA 56.534 56.534 57.789 -1.255 RESID 58 (L): CB 42.371 42.371 42.787 -0.416 RESID 58 (L): H 9.128 9.128 7.885 1.243 RESID 59 (N): N 113.622 113.622 115.207 -1.585 RESID 59 (N): HA 4.918 4.918 4.875 0.043 RESID 59 (N): C 175.560 175.560 174.120 1.440 RESID 59 (N): CA 52.389 52.389 52.337 0.053 RESID 59 (N): CB 41.887 41.887 40.060 1.827 RESID 59 (N): H 7.574 7.574 7.869 -0.295 RESID 60 (S): N 118.134 118.134 120.664 -2.530 RESID 60 (S): HA 4.045 4.045 4.369 -0.324 RESID 60 (S): CA 56.925 56.925 58.004 -1.079 RESID 60 (S): CB 63.649 63.649 63.993 -0.344 RESID 60 (S): H 8.436 8.436 8.642 -0.206 RESID 61 (L): N 128.266 128.266 120.956 7.310 RESID 61 (L): HA 4.219 4.219 4.603 -0.384 RESID 61 (L): CA 55.106 55.106 55.616 -0.510 RESID 61 (L): CB 44.577 44.577 42.481 2.096 RESID 61 (L): H 8.725 8.725 8.309 0.416 RESID 62 (R): N 122.383 122.383 124.734 -2.351 RESID 62 (R): HA 4.312 4.312 4.248 0.064 RESID 62 (R): C 176.560 176.560 176.277 0.283 RESID 62 (R): CA 57.290 57.290 54.702 2.588 RESID 62 (R): CB 30.828 30.828 27.884 2.944 RESID 62 (R): H 7.303 7.303 9.085 -1.782 RESID 63 (F): N 120.560 120.560 121.845 -1.285 RESID 63 (F): HA 4.613 4.613 4.412 0.201 RESID 63 (F): CA 61.377 61.377 59.024 2.353 RESID 63 (F): CB 39.908 39.908 38.657 1.250 RESID 63 (F): H 8.321 8.321 8.022 0.299 RESID 64 (N): N 117.616 117.616 116.889 0.727 RESID 64 (N): HA 4.377 4.377 3.900 0.477 RESID 64 (N): C 176.642 176.642 175.563 1.079 RESID 64 (N): CA 53.465 53.465 54.420 -0.955 RESID 64 (N): CB 37.450 37.450 37.775 -0.325 RESID 64 (N): H 8.101 8.101 7.878 0.223 RESID 65 (Q): N 115.548 115.548 117.804 -2.256 RESID 65 (Q): HA 4.275 4.275 4.361 -0.086 RESID 65 (Q): C 178.411 178.411 174.815 3.596 RESID 65 (Q): CA 59.127 59.127 54.751 4.376 RESID 65 (Q): CB 28.650 28.650 30.852 -2.202 RESID 65 (Q): H 8.330 8.330 7.143 1.187 RESID 66 (A): N 120.802 120.802 122.179 -1.377 RESID 66 (A): HA 4.652 4.652 4.242 0.410 RESID 66 (A): C 178.893 178.893 177.154 1.739 RESID 66 (A): CA 52.751 52.751 52.278 0.473 RESID 66 (A): CB 21.705 21.705 19.466 2.239 RESID 66 (A): H 8.346 8.346 8.280 0.066 RESID 67 (D): N 118.909 118.909 118.769 0.140 RESID 67 (D): HA 4.612 4.612 4.367 0.245 RESID 67 (D): C 175.639 175.639 175.466 0.173 RESID 67 (D): CA 54.726 54.726 54.769 -0.043 RESID 67 (D): CB 45.152 45.152 39.848 5.304 RESID 67 (D): H 8.117 8.117 8.286 -0.169 RESID 68 (W): HA 4.477 4.477 4.869 -0.392 RESID 68 (W): CA 56.253 56.253 56.024 0.229 RESID 68 (W): CB 33.719 33.719 33.429 0.290 RESID 68 (W): H 8.310 8.310 7.463 0.847 RESID 69 (T): N 114.495 114.495 111.297 3.198 RESID 69 (T): HA 5.605 5.605 4.629 0.976 RESID 69 (T): C 176.005 176.005 173.068 2.937 RESID 69 (T): CA 58.855 58.855 60.818 -1.963 RESID 69 (T): CB 72.755 72.755 71.038 1.717 RESID 69 (T): H 7.985 7.985 8.071 -0.086 RESID 70 (I): N 114.448 114.448 126.028 -11.580 RESID 70 (I): HA 5.384 5.384 4.732 0.652 RESID 70 (I): C 175.751 175.751 173.923 1.828 RESID 70 (I): CA 59.637 59.637 58.945 0.692 RESID 70 (I): CB 41.689 41.689 41.778 -0.089 RESID 70 (I): H 8.807 8.807 8.147 0.660 RESID 71 (V): N 124.084 124.084 126.842 -2.758 RESID 71 (V): HA 5.012 5.012 4.685 0.327 RESID 71 (V): C 177.625 177.625 174.752 2.873 RESID 71 (V): CA 61.647 61.647 60.862 0.785 RESID 71 (V): CB 32.482 32.482 32.305 0.177 RESID 71 (V): H 8.500 8.500 8.514 -0.014 RESID 72 (V): N 127.753 127.753 125.493 2.260 RESID 72 (V): HA 5.147 5.147 4.412 0.735 RESID 72 (V): C 175.444 175.444 175.201 0.243 RESID 72 (V): CA 60.252 60.252 60.624 -0.372 RESID 72 (V): CB 37.425 37.425 33.527 3.898 RESID 72 (V): H 9.280 9.280 8.579 0.701 RESID 73 (R): N 125.839 125.839 126.882 -1.043 RESID 73 (R): HA 5.458 5.458 5.144 0.314 RESID 73 (R): C 177.981 177.981 176.072 1.909 RESID 73 (R): CA 53.788 53.788 54.174 -0.386 RESID 73 (R): CB 33.855 33.855 31.223 2.632 RESID 73 (R): H 9.194 9.194 8.385 0.809 RESID 74 (K): N 129.522 129.522 125.057 4.465 RESID 74 (K): HA 4.323 4.323 4.275 0.048 RESID 74 (K): C 178.340 178.340 176.151 2.189 RESID 74 (K): CA 55.983 55.983 57.477 -1.494 RESID 74 (K): CB 33.103 33.103 33.751 -0.648 RESID 74 (K): H 10.930 10.930 8.375 2.555 RESID 75 (K): N 131.817 131.817 118.562 13.255 RESID 75 (K): HA 4.489 4.489 4.625 -0.136 RESID 75 (K): CA 55.927 55.927 55.468 0.459 RESID 75 (K): CB 29.730 29.730 34.872 -5.142 RESID 75 (K): H 10.873 10.873 8.217 2.656 N HA C CA CB H RESID 3 (R): 2.801 -0.031 2.502 -1.163 0.025 -0.069 RESID 4 (F): 3.120 -0.114 2.229 -0.620 -0.991 -0.589 RESID 5 (D): -4.521 -0.487 1.787 -0.653 0.086 0.502 RESID 6 (L): -2.206 -0.105 ----- 0.849 0.951 -0.133 RESID 7 (R): -0.314 0.076 2.186 -3.903 0.681 0.007 RESID 8 (P): ----- 0.035 2.116 1.862 -0.129 ----- RESID 9 (L): -7.192 -0.180 2.569 -0.001 -2.442 0.034 RESID 10 (K): -4.353 -0.553 3.274 2.771 0.360 0.121 RESID 11 (A): 0.839 0.498 0.839 0.433 0.751 -0.105 RESID 12 (G): -2.986 ----- 3.361 1.974 ----- -0.749 RESID 13 (I): -0.476 -0.010 0.726 -1.896 -1.532 0.935 RESID 14 (F): -0.820 -0.821 2.562 2.528 -0.275 -0.257 RESID 15 (E): 1.625 0.855 3.866 2.340 -0.628 0.180 RESID 16 (R): 2.729 0.360 0.492 -1.977 -0.485 1.169 RESID 17 (L): -0.554 -0.440 1.309 2.033 1.480 -0.394 RESID 18 (E): -2.827 0.566 1.447 0.478 0.302 0.083 RESID 19 (E): 0.715 0.026 2.294 1.499 0.767 0.483 RESID 20 (L): -1.154 -0.172 2.802 0.116 0.043 1.037 RESID 21 (I): 0.008 -0.101 4.761 3.347 0.550 0.723 RESID 22 (E): -2.892 -0.048 2.645 0.530 0.690 0.723 RESID 23 (K): -3.368 0.275 2.875 -0.566 2.110 1.341 RESID 24 (E): -1.148 0.550 0.174 -0.761 0.392 0.524 RESID 25 (M): -3.232 0.462 1.131 -0.034 4.777 -0.451 RESID 26 (Q): 1.202 -0.067 -0.300 -2.703 -0.608 0.891 RESID 27 (P): ----- -0.465 1.625 0.025 -0.788 ----- RESID 28 (N): 5.509 -0.686 5.346 2.963 -1.022 0.298 RESID 29 (E): 3.858 -0.343 1.664 2.163 -1.894 0.694 RESID 30 (V): 2.882 0.597 2.261 0.105 -0.648 -0.384 RESID 31 (A): -3.089 -0.036 0.108 1.502 3.473 0.772 RESID 32 (I): -7.730 0.667 1.579 -1.167 2.729 0.201 RESID 33 (F): -3.972 -0.105 0.633 1.502 2.348 0.442 RESID 34 (M): -4.068 0.203 1.824 -2.372 2.412 -0.273 RESID 35 (F): -2.593 -0.533 1.088 0.403 0.632 -0.007 RESID 36 (E): -2.328 0.634 3.670 1.015 0.972 0.573 RESID 37 (V): 3.136 0.069 -0.559 3.564 ----- 1.536 RESID 38 (G): -0.655 ----- -0.983 -0.854 ----- -0.178 RESID 39 (D): -3.595 0.347 1.757 -0.259 -2.049 -0.176 RESID 40 (F): 1.848 0.139 ----- -2.681 -2.911 0.000 RESID 41 (S): 5.146 0.655 -1.029 -0.438 1.062 0.759 RESID 42 (N): 0.025 0.328 ----- -1.106 -0.484 0.218 RESID 43 (I): 0.388 0.326 ----- -6.003 3.420 1.180 RESID 44 (P): ----- 0.125 -2.023 0.241 -0.704 ----- RESID 45 (K): -2.285 -0.022 3.073 0.973 0.790 -0.026 RESID 46 (S): 0.099 -0.154 0.569 2.232 -0.934 0.558 RESID 47 (A): 2.368 -0.149 3.654 1.238 0.121 -0.612 RESID 48 (E): 0.797 0.721 3.478 1.497 0.427 0.372 RESID 49 (F): 4.679 -0.065 2.765 -2.562 2.558 0.746 RESID 50 (I): -0.066 -0.444 3.397 0.638 -1.220 1.059 RESID 51 (Q): -0.467 -0.282 6.665 3.899 -3.180 0.162 RESID 52 (S): -3.492 -0.116 ----- 0.558 -0.865 -0.197 RESID 53 (K): -1.436 -0.174 2.460 -1.576 -0.842 -0.480 RESID 54 (G): -6.988 ----- 1.821 -0.655 ----- -1.051 RESID 55 (H): -3.699 0.252 0.986 -0.568 2.139 -1.112 RESID 56 (E): -7.660 0.186 1.798 0.241 0.793 0.453 RESID 57 (L): 0.595 0.062 0.229 -0.198 2.340 0.135 RESID 58 (L): 3.476 0.373 2.093 -1.255 -0.416 1.243 RESID 59 (N): -1.585 0.043 1.440 0.053 1.827 -0.295 RESID 60 (S): -2.530 -0.324 ----- -1.079 -0.344 -0.206 RESID 61 (L): 7.310 -0.384 ----- -0.510 2.096 0.416 RESID 62 (R): -2.351 0.064 0.283 2.588 2.944 -1.782 RESID 63 (F): -1.285 0.201 ----- 2.353 1.250 0.299 RESID 64 (N): 0.727 0.477 1.079 -0.955 -0.325 0.223 RESID 65 (Q): -2.256 -0.086 3.596 4.376 -2.202 1.187 RESID 66 (A): -1.377 0.410 1.739 0.473 2.239 0.066 RESID 67 (D): 0.140 0.245 0.173 -0.043 5.304 -0.169 RESID 68 (W): ----- -0.392 ----- 0.229 0.290 0.847 RESID 69 (T): 3.198 0.976 2.937 -1.963 1.717 -0.086 RESID 70 (I): -11.580 0.652 1.828 0.692 -0.089 0.660 RESID 71 (V): -2.758 0.327 2.873 0.785 0.177 -0.014 RESID 72 (V): 2.260 0.735 0.243 -0.372 3.898 0.701 RESID 73 (R): -1.043 0.314 1.909 -0.386 2.632 0.809 RESID 74 (K): 4.465 0.048 2.189 -1.494 -0.648 2.555 RESID 75 (K): 13.255 -0.136 ----- 0.459 -5.142 2.656 DATA CS_STAT_INFO N RMS: 3.890 ppm Count: 70 Average Difference: 0.468 +/- 3.889 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 76 Average Difference: -0.073 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.394 ppm Count: 64 Average Difference: -1.857 +/- 1.523 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 74 Average Difference: -0.224 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 1.884 ppm Count: 70 Average Difference: -0.449 +/- 1.843 ppm DATA CS_STAT_INFO HN RMS: 0.786 ppm Count: 71 Average Difference: -0.303 +/- 0.731 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 121.074 6.325 RESID 2 (K): HA 3.954 3.954 4.756 -0.802 RESID 2 (K): C 175.826 175.826 174.988 0.838 RESID 2 (K): CA 57.475 57.475 55.636 1.839 RESID 2 (K): CB 34.009 34.009 33.228 0.781 RESID 2 (K): H 9.167 9.167 8.494 0.673 RESID 3 (R): N 121.207 121.207 118.486 2.721 RESID 3 (R): HA 4.797 4.797 4.869 -0.072 RESID 3 (R): C 176.719 176.719 174.204 2.515 RESID 3 (R): CA 54.082 54.082 55.307 -1.225 RESID 3 (R): CB 32.816 32.816 32.770 0.046 RESID 3 (R): H 7.705 7.705 7.728 -0.023 RESID 4 (F): N 124.380 124.380 121.159 3.221 RESID 4 (F): HA 4.729 4.729 4.843 -0.114 RESID 4 (F): C 176.180 176.180 173.910 2.270 RESID 4 (F): CA 56.584 56.584 57.237 -0.653 RESID 4 (F): CB 41.758 41.758 42.732 -0.974 RESID 4 (F): H 8.913 8.913 9.501 -0.588 RESID 5 (D): N 123.331 123.331 127.872 -4.541 RESID 5 (D): HA 4.390 4.390 4.874 -0.484 RESID 5 (D): C 177.524 177.524 175.640 1.884 RESID 5 (D): CA 53.344 53.344 54.088 -0.744 RESID 5 (D): CB 41.043 41.043 41.027 0.016 RESID 5 (D): H 9.113 9.113 8.600 0.513 RESID 6 (L): N 122.540 122.540 124.804 -2.264 RESID 6 (L): HA 4.304 4.304 4.448 -0.144 RESID 6 (L): CA 55.260 55.260 54.233 1.027 RESID 6 (L): CB 42.680 42.680 41.807 0.873 RESID 6 (L): H 8.305 8.305 8.345 -0.040 RESID 7 (R): N 121.715 121.715 121.591 0.124 RESID 7 (R): HA 4.156 4.156 4.084 0.072 RESID 7 (R): C 177.664 177.664 175.535 2.129 RESID 7 (R): CA 56.463 56.463 60.240 -3.777 RESID 7 (R): CB 29.315 29.315 28.710 0.605 RESID 7 (R): H 8.293 8.293 8.289 0.004 RESID 8 (P): HA 4.365 4.365 4.326 0.039 RESID 8 (P): C 178.886 178.886 176.534 2.352 RESID 8 (P): CA 65.193 65.193 63.317 1.876 RESID 8 (P): CB 31.566 31.566 31.700 -0.133 RESID 9 (L): N 114.107 114.107 121.551 -7.444 RESID 9 (L): HA 4.175 4.175 4.315 -0.140 RESID 9 (L): C 178.897 178.897 176.409 2.488 RESID 9 (L): CA 54.878 54.878 54.836 0.042 RESID 9 (L): CB 41.222 41.222 43.383 -2.161 RESID 9 (L): H 7.310 7.310 7.089 0.221 RESID 10 (K): N 116.563 116.563 122.888 -6.325 RESID 10 (K): HA 3.823 3.823 4.264 -0.441 RESID 10 (K): C 178.805 178.805 175.923 2.882 RESID 10 (K): CA 57.693 57.693 55.556 2.138 RESID 10 (K): CB 34.124 34.124 33.413 0.711 RESID 10 (K): H 8.132 8.132 8.191 -0.059 RESID 11 (A): N 124.134 124.134 123.510 0.624 RESID 11 (A): HA 4.399 4.399 3.834 0.565 RESID 11 (A): C 178.877 178.877 178.225 0.652 RESID 11 (A): CA 53.292 53.292 52.777 0.515 RESID 11 (A): CB 19.310 19.310 18.563 0.747 RESID 11 (A): H 8.239 8.239 8.320 -0.081 RESID 12 (G): N 108.661 108.661 112.045 -3.384 RESID 12 (G): C 178.614 178.614 174.846 3.768 RESID 12 (G): CA 47.640 47.640 45.517 2.123 RESID 12 (G): H 8.186 8.186 8.961 -0.775 RESID 13 (I): N 123.465 123.465 122.715 0.750 RESID 13 (I): HA 4.150 4.150 4.322 -0.172 RESID 13 (I): C 177.234 177.234 177.116 0.118 RESID 13 (I): CA 60.500 60.500 62.417 -1.917 RESID 13 (I): CB 36.970 36.970 39.009 -2.039 RESID 13 (I): H 8.309 8.309 7.436 0.873 RESID 14 (F): N 119.560 119.560 120.134 -0.574 RESID 14 (F): HA 3.354 3.354 4.160 -0.806 RESID 14 (F): C 179.301 179.301 176.729 2.572 RESID 14 (F): CA 63.883 63.883 61.126 2.757 RESID 14 (F): CB 37.608 37.608 37.884 -0.276 RESID 14 (F): H 7.801 7.801 8.016 -0.215 RESID 15 (E): N 121.567 121.567 119.307 2.260 RESID 15 (E): HA 4.260 4.260 3.479 0.781 RESID 15 (E): C 181.428 181.428 177.408 4.020 RESID 15 (E): CA 60.579 60.579 57.790 2.789 RESID 15 (E): CB 28.158 28.158 28.887 -0.729 RESID 15 (E): H 8.331 8.331 8.254 0.077 RESID 16 (R): N 121.602 121.602 119.304 2.298 RESID 16 (R): HA 4.104 4.104 3.742 0.362 RESID 16 (R): C 179.418 179.418 178.849 0.569 RESID 16 (R): CA 56.877 56.877 58.618 -1.741 RESID 16 (R): CB 29.397 29.397 30.079 -0.682 RESID 16 (R): H 8.240 8.240 7.479 0.761 RESID 17 (L): N 119.769 119.769 120.236 -0.467 RESID 17 (L): HA 3.619 3.619 4.130 -0.511 RESID 17 (L): C 179.136 179.136 177.667 1.469 RESID 17 (L): CA 59.104 59.104 56.401 2.703 RESID 17 (L): CB 42.770 42.770 41.385 1.385 RESID 17 (L): H 8.134 8.134 8.622 -0.488 RESID 18 (E): N 115.547 115.547 118.050 -2.503 RESID 18 (E): HA 3.889 3.889 3.281 0.608 RESID 18 (E): C 179.643 179.643 178.019 1.624 RESID 18 (E): CA 59.929 59.929 59.315 0.614 RESID 18 (E): CB 29.170 29.170 28.956 0.214 RESID 18 (E): H 7.674 7.674 7.601 0.073 RESID 19 (E): N 119.211 119.211 118.642 0.569 RESID 19 (E): HA 4.047 4.047 4.030 0.017 RESID 19 (E): C 180.374 180.374 177.942 2.432 RESID 19 (E): CA 59.441 59.441 58.147 1.294 RESID 19 (E): CB 30.269 30.269 29.531 0.738 RESID 19 (E): H 7.782 7.782 7.309 0.473 RESID 20 (L): N 119.264 119.264 120.234 -0.970 RESID 20 (L): HA 3.761 3.761 3.971 -0.210 RESID 20 (L): C 181.666 181.666 178.670 2.996 RESID 20 (L): CA 57.862 57.862 57.635 0.227 RESID 20 (L): CB 42.111 42.111 42.101 0.010 RESID 20 (L): H 8.507 8.507 7.458 1.049 RESID 21 (I): N 117.879 117.879 117.545 0.334 RESID 21 (I): HA 3.697 3.697 3.865 -0.168 RESID 21 (I): C 181.696 181.696 177.023 4.673 RESID 21 (I): CA 65.174 65.174 61.994 3.180 RESID 21 (I): CB 38.420 38.420 37.828 0.592 RESID 21 (I): H 7.750 7.750 7.024 0.726 RESID 22 (E): N 116.656 116.656 119.613 -2.957 RESID 22 (E): HA 3.891 3.891 3.974 -0.083 RESID 22 (E): C 180.424 180.424 177.815 2.609 RESID 22 (E): CA 59.864 59.864 59.109 0.755 RESID 22 (E): CB 30.047 30.047 29.079 0.968 RESID 22 (E): H 8.203 8.203 7.476 0.727 RESID 23 (K): N 113.426 113.426 116.671 -3.245 RESID 23 (K): HA 4.392 4.392 4.108 0.284 RESID 23 (K): C 180.639 180.639 177.717 2.922 RESID 23 (K): CA 57.952 57.952 58.472 -0.520 RESID 23 (K): CB 34.655 34.655 32.428 2.227 RESID 23 (K): H 8.713 8.713 7.367 1.346 RESID 24 (E): N 115.943 115.943 117.439 -1.496 RESID 24 (E): HA 4.730 4.730 4.227 0.503 RESID 24 (E): C 177.407 177.407 177.409 -0.002 RESID 24 (E): CA 56.241 56.241 57.101 -0.860 RESID 24 (E): CB 30.664 30.664 30.617 0.047 RESID 24 (E): H 8.225 8.225 7.724 0.501 RESID 25 (M): N 115.075 115.075 118.399 -3.324 RESID 25 (M): HA 4.832 4.832 4.291 0.541 RESID 25 (M): C 177.286 177.286 176.104 1.182 RESID 25 (M): CA 55.022 55.022 55.138 -0.116 RESID 25 (M): CB 37.416 37.416 32.415 5.001 RESID 25 (M): H 6.860 6.860 7.619 -0.759 RESID 26 (Q): N 122.801 122.801 121.590 1.211 RESID 26 (Q): HA 4.345 4.345 4.360 -0.015 RESID 26 (Q): C 175.718 175.718 176.161 -0.443 RESID 26 (Q): CA 52.909 52.909 56.542 -3.633 RESID 26 (Q): CB 28.417 28.417 28.949 -0.532 RESID 26 (Q): H 9.264 9.264 8.357 0.907 RESID 27 (P): HA 3.915 3.915 4.308 -0.393 RESID 27 (P): C 177.450 177.450 175.835 1.615 RESID 27 (P): CA 64.908 64.908 64.782 0.126 RESID 27 (P): CB 31.265 31.265 32.278 -1.013 RESID 28 (N): N 118.995 118.995 113.942 5.053 RESID 28 (N): HA 4.475 4.475 5.148 -0.673 RESID 28 (N): C 179.421 179.421 174.209 5.212 RESID 28 (N): CA 55.368 55.368 52.601 2.767 RESID 28 (N): CB 38.967 38.967 39.999 -1.032 RESID 28 (N): H 8.458 8.458 8.147 0.311 RESID 29 (E): N 123.128 123.128 120.278 2.850 RESID 29 (E): HA 4.291 4.291 4.585 -0.294 RESID 29 (E): C 175.883 175.883 174.424 1.459 RESID 29 (E): CA 56.876 56.876 54.551 2.325 RESID 29 (E): CB 31.863 31.863 33.493 -1.630 RESID 29 (E): H 8.294 8.294 7.599 0.695 RESID 30 (V): N 123.635 123.635 121.037 2.598 RESID 30 (V): HA 5.293 5.293 4.746 0.547 RESID 30 (V): C 177.201 177.201 174.942 2.259 RESID 30 (V): CA 60.562 60.562 60.479 0.083 RESID 30 (V): CB 33.419 33.419 34.006 -0.587 RESID 30 (V): H 8.067 8.067 8.441 -0.374 RESID 31 (A): N 127.391 127.391 130.570 -3.179 RESID 31 (A): HA 4.919 4.919 5.016 -0.097 RESID 31 (A): C 176.179 176.179 176.062 0.117 RESID 31 (A): CA 51.470 51.470 50.011 1.459 RESID 31 (A): CB 24.772 24.772 21.662 3.111 RESID 31 (A): H 9.086 9.086 8.325 0.761 RESID 32 (I): N 118.468 118.468 125.795 -7.327 RESID 32 (I): HA 5.102 5.102 4.475 0.627 RESID 32 (I): C 176.300 176.300 174.851 1.449 RESID 32 (I): CA 59.604 59.604 60.753 -1.149 RESID 32 (I): CB 41.416 41.416 38.608 2.808 RESID 32 (I): H 8.175 8.175 7.998 0.177 RESID 33 (F): N 123.926 123.926 127.763 -3.837 RESID 33 (F): HA 5.407 5.407 5.554 -0.147 RESID 33 (F): C 176.695 176.695 175.908 0.787 RESID 33 (F): CA 56.627 56.627 55.053 1.574 RESID 33 (F): CB 41.583 41.583 39.569 2.014 RESID 33 (F): H 9.277 9.277 8.887 0.390 RESID 34 (M): N 120.519 120.519 125.487 -4.968 RESID 34 (M): HA 5.517 5.517 5.393 0.124 RESID 34 (M): C 177.123 177.123 174.926 2.197 RESID 34 (M): CA 53.515 53.515 55.350 -1.835 RESID 34 (M): CB 36.447 36.447 34.831 1.616 RESID 34 (M): H 8.606 8.606 8.950 -0.344 RESID 35 (F): N 118.119 118.119 121.935 -3.816 RESID 35 (F): HA 4.642 4.642 5.222 -0.580 RESID 35 (F): C 175.188 175.188 174.161 1.027 RESID 35 (F): CA 56.100 56.100 55.543 0.557 RESID 35 (F): CB 41.450 41.450 41.023 0.427 RESID 35 (F): H 8.832 8.832 8.601 0.231 RESID 36 (E): N 120.598 120.598 123.735 -3.137 RESID 36 (E): HA 4.890 4.890 4.285 0.606 RESID 36 (E): C 179.258 179.258 175.747 3.511 RESID 36 (E): CA 57.184 57.184 56.262 0.922 RESID 36 (E): CB 30.844 30.844 30.051 0.793 RESID 36 (E): H 9.421 9.421 8.882 0.539 RESID 37 (V): N 122.817 122.817 120.166 2.651 RESID 37 (V): HA 4.230 4.230 4.177 0.053 RESID 37 (V): C 176.550 176.550 177.174 -0.624 RESID 37 (V): CA 65.923 65.923 62.519 3.405 RESID 37 (V): H 9.005 9.005 7.647 1.358 RESID 38 (G): N 109.660 109.660 111.349 -1.689 RESID 38 (G): C 173.860 173.860 174.353 -0.493 RESID 38 (G): CA 44.560 44.560 45.631 -1.071 RESID 38 (G): H 8.440 8.440 8.641 -0.201 RESID 39 (D): N 119.440 119.440 122.591 -3.151 RESID 39 (D): HA 4.910 4.910 4.413 0.497 RESID 39 (D): C 177.550 177.550 175.529 2.021 RESID 39 (D): CA 54.420 54.420 54.810 -0.390 RESID 39 (D): CB 37.150 37.150 39.466 -2.316 RESID 39 (D): H 8.330 8.330 8.407 -0.077 RESID 40 (F): N 123.361 123.361 121.931 1.430 RESID 40 (F): HA 4.620 4.620 4.314 0.306 RESID 40 (F): CA 56.250 56.250 59.110 -2.860 RESID 40 (F): CB 36.150 36.150 38.799 -2.649 RESID 40 (F): H 7.949 7.949 7.633 0.316 RESID 41 (S): N 121.483 121.483 116.964 4.519 RESID 41 (S): HA 4.492 4.492 3.923 0.569 RESID 41 (S): C 174.554 174.554 175.756 -1.202 RESID 41 (S): CA 59.660 59.660 60.185 -0.525 RESID 41 (S): CB 63.220 63.220 61.909 1.311 RESID 41 (S): H 8.519 8.519 7.603 0.916 RESID 42 (N): N 118.920 118.920 118.203 0.717 RESID 42 (N): HA 4.910 4.910 4.563 0.347 RESID 42 (N): CA 53.490 53.490 54.916 -1.426 RESID 42 (N): CB 38.120 38.120 38.739 -0.619 RESID 42 (N): H 8.330 8.330 7.992 0.338 RESID 43 (I): N 121.540 121.540 121.564 -0.024 RESID 43 (I): HA 4.180 4.180 3.824 0.356 RESID 43 (I): CA 60.110 60.110 65.910 -5.800 RESID 43 (I): CB 38.440 38.440 35.188 3.252 RESID 43 (I): H 8.293 8.293 7.220 1.073 RESID 44 (P): HA 4.461 4.461 4.322 0.139 RESID 44 (P): C 176.465 176.465 178.602 -2.137 RESID 44 (P): CA 65.358 65.358 65.105 0.253 RESID 44 (P): CB 30.441 30.441 31.158 -0.717 RESID 45 (K): N 116.236 116.236 118.758 -2.522 RESID 45 (K): HA 4.128 4.128 4.085 0.043 RESID 45 (K): C 181.467 181.467 178.478 2.989 RESID 45 (K): CA 59.712 59.712 58.917 0.795 RESID 45 (K): CB 33.281 33.281 32.153 1.128 RESID 45 (K): H 7.270 7.270 7.741 -0.471 RESID 46 (S): N 116.059 116.059 115.912 0.147 RESID 46 (S): HA 4.080 4.080 4.275 -0.195 RESID 46 (S): C 177.432 177.432 176.929 0.503 RESID 46 (S): CA 63.202 63.202 60.882 2.320 RESID 46 (S): CB 62.118 62.118 62.936 -0.818 RESID 46 (S): H 8.293 8.293 7.580 0.713 RESID 47 (A): N 126.579 126.579 123.902 2.677 RESID 47 (A): HA 4.128 4.128 4.021 0.107 RESID 47 (A): C 181.528 181.528 178.035 3.493 RESID 47 (A): CA 55.704 55.704 54.590 1.114 RESID 47 (A): CB 18.326 18.326 18.174 0.152 RESID 47 (A): H 6.990 6.990 7.731 -0.741 RESID 48 (E): N 117.980 117.980 117.208 0.772 RESID 48 (E): HA 4.062 4.062 3.270 0.792 RESID 48 (E): C 180.822 180.822 177.309 3.513 RESID 48 (E): CA 59.100 59.100 57.535 1.565 RESID 48 (E): CB 29.770 29.770 29.410 0.360 RESID 48 (E): H 7.863 7.863 7.309 0.554 RESID 49 (F): N 122.179 122.179 117.431 4.748 RESID 49 (F): HA 4.117 4.117 4.183 -0.066 RESID 49 (F): C 179.580 179.580 176.724 2.856 RESID 49 (F): CA 57.813 57.813 60.352 -2.539 RESID 49 (F): CB 41.695 41.695 39.139 2.556 RESID 49 (F): H 8.341 8.341 7.692 0.649 RESID 50 (I): N 117.469 117.469 117.597 -0.128 RESID 50 (I): HA 3.533 3.533 3.994 -0.461 RESID 50 (I): C 179.698 179.698 176.304 3.394 RESID 50 (I): CA 62.884 62.884 62.234 0.649 RESID 50 (I): CB 36.669 36.669 37.972 -1.303 RESID 50 (I): H 8.322 8.322 7.268 1.054 RESID 51 (Q): N 117.190 117.190 117.630 -0.440 RESID 51 (Q): HA 4.261 4.261 4.537 -0.276 RESID 51 (Q): C 182.627 182.627 175.999 6.628 RESID 51 (Q): CA 58.862 58.862 55.110 3.752 RESID 51 (Q): CB 28.451 28.451 31.844 -3.393 RESID 51 (Q): H 7.887 7.887 7.753 0.134 RESID 52 (S): N 117.670 117.670 120.404 -2.734 RESID 52 (S): HA 4.137 4.137 4.266 -0.129 RESID 52 (S): CA 61.401 61.401 60.794 0.607 RESID 52 (S): CB 62.615 62.615 63.415 -0.800 RESID 52 (S): H 8.556 8.556 8.746 -0.190 RESID 53 (K): N 119.008 119.008 121.968 -2.960 RESID 53 (K): HA 4.170 4.170 4.433 -0.263 RESID 53 (K): C 177.911 177.911 175.340 2.571 RESID 53 (K): CA 54.662 54.662 56.034 -1.372 RESID 53 (K): CB 32.652 32.652 32.957 -0.305 RESID 53 (K): H 7.064 7.064 7.792 -0.728 RESID 54 (G): N 105.188 105.188 110.641 -5.453 RESID 54 (G): C 175.528 175.528 173.621 1.907 RESID 54 (G): CA 45.118 45.118 45.719 -0.601 RESID 54 (G): H 7.548 7.548 8.475 -0.927 RESID 55 (H): N 118.294 118.294 122.121 -3.827 RESID 55 (H): HA 4.947 4.947 4.670 0.277 RESID 55 (H): C 175.240 175.240 174.218 1.022 RESID 55 (H): CA 54.847 54.847 55.456 -0.610 RESID 55 (H): CB 31.315 31.315 29.154 2.161 RESID 55 (H): H 6.998 6.998 8.138 -1.140 RESID 56 (E): N 118.205 118.205 125.861 -7.656 RESID 56 (E): HA 4.666 4.666 4.472 0.194 RESID 56 (E): C 176.766 176.766 174.906 1.860 RESID 56 (E): CA 55.162 55.162 54.917 0.245 RESID 56 (E): CB 33.110 33.110 32.270 0.840 RESID 56 (E): H 8.509 8.509 8.072 0.437 RESID 57 (L): N 127.769 127.769 127.359 0.410 RESID 57 (L): HA 4.786 4.786 4.728 0.058 RESID 57 (L): C 177.854 177.854 177.599 0.255 RESID 57 (L): CA 53.780 53.780 53.812 -0.032 RESID 57 (L): CB 42.676 42.676 40.353 2.323 RESID 57 (L): H 8.978 8.978 8.868 0.110 RESID 58 (L): N 128.364 128.364 125.238 3.126 RESID 58 (L): HA 4.402 4.402 4.038 0.364 RESID 58 (L): C 179.469 179.469 177.385 2.084 RESID 58 (L): CA 56.534 56.534 57.711 -1.177 RESID 58 (L): CB 42.371 42.371 42.589 -0.218 RESID 58 (L): H 9.128 9.128 8.046 1.082 RESID 59 (N): N 113.622 113.622 115.966 -2.344 RESID 59 (N): HA 4.918 4.918 4.875 0.043 RESID 59 (N): C 175.560 175.560 174.140 1.420 RESID 59 (N): CA 52.389 52.389 52.242 0.147 RESID 59 (N): CB 41.887 41.887 39.527 2.360 RESID 59 (N): H 7.574 7.574 7.873 -0.299 RESID 60 (S): N 118.134 118.134 120.750 -2.616 RESID 60 (S): HA 4.045 4.045 4.309 -0.264 RESID 60 (S): CA 56.925 56.925 58.547 -1.622 RESID 60 (S): CB 63.649 63.649 63.911 -0.262 RESID 60 (S): H 8.436 8.436 8.558 -0.122 RESID 61 (L): N 128.266 128.266 121.621 6.645 RESID 61 (L): HA 4.219 4.219 4.580 -0.361 RESID 61 (L): CA 55.106 55.106 55.802 -0.696 RESID 61 (L): CB 44.577 44.577 42.424 2.153 RESID 61 (L): H 8.725 8.725 8.076 0.649 RESID 62 (R): N 122.383 122.383 125.021 -2.638 RESID 62 (R): HA 4.312 4.312 4.355 -0.043 RESID 62 (R): C 176.560 176.560 174.916 1.644 RESID 62 (R): CA 57.290 57.290 54.518 2.772 RESID 62 (R): CB 30.828 30.828 29.223 1.605 RESID 62 (R): H 7.303 7.303 9.071 -1.768 RESID 63 (F): N 120.560 120.560 122.517 -1.957 RESID 63 (F): HA 4.613 4.613 4.641 -0.028 RESID 63 (F): CA 61.377 61.377 58.190 3.187 RESID 63 (F): CB 39.908 39.908 39.288 0.620 RESID 63 (F): H 8.321 8.321 8.007 0.314 RESID 64 (N): N 117.616 117.616 122.970 -5.354 RESID 64 (N): HA 4.377 4.377 4.470 -0.093 RESID 64 (N): C 176.642 176.642 174.484 2.158 RESID 64 (N): CA 53.465 53.465 53.312 0.153 RESID 64 (N): CB 37.450 37.450 39.119 -1.669 RESID 64 (N): H 8.101 8.101 8.714 -0.613 RESID 65 (Q): N 115.548 115.548 120.142 -4.594 RESID 65 (Q): HA 4.275 4.275 4.564 -0.289 RESID 65 (Q): C 178.411 178.411 174.861 3.550 RESID 65 (Q): CA 59.127 59.127 54.998 4.129 RESID 65 (Q): CB 28.650 28.650 31.081 -2.430 RESID 65 (Q): H 8.330 8.330 7.861 0.469 RESID 66 (A): N 120.802 120.802 123.196 -2.394 RESID 66 (A): HA 4.652 4.652 4.219 0.433 RESID 66 (A): C 178.893 178.893 176.905 1.988 RESID 66 (A): CA 52.751 52.751 52.281 0.470 RESID 66 (A): CB 21.705 21.705 19.194 2.511 RESID 66 (A): H 8.346 8.346 8.277 0.069 RESID 67 (D): N 118.909 118.909 118.502 0.407 RESID 67 (D): HA 4.612 4.612 4.320 0.292 RESID 67 (D): C 175.639 175.639 175.251 0.388 RESID 67 (D): CA 54.726 54.726 54.731 -0.005 RESID 67 (D): CB 45.152 45.152 40.846 4.306 RESID 67 (D): H 8.117 8.117 8.221 -0.104 RESID 68 (W): HA 4.477 4.477 4.803 -0.326 RESID 68 (W): CA 56.253 56.253 55.824 0.429 RESID 68 (W): CB 33.719 33.719 33.289 0.430 RESID 68 (W): H 8.310 8.310 7.760 0.550 RESID 69 (T): N 114.495 114.495 110.428 4.067 RESID 69 (T): HA 5.605 5.605 4.842 0.763 RESID 69 (T): C 176.005 176.005 173.130 2.875 RESID 69 (T): CA 58.855 58.855 61.062 -2.207 RESID 69 (T): CB 72.755 72.755 70.614 2.141 RESID 69 (T): H 7.985 7.985 8.214 -0.229 RESID 70 (I): N 114.448 114.448 125.714 -11.266 RESID 70 (I): HA 5.384 5.384 4.712 0.672 RESID 70 (I): C 175.751 175.751 173.901 1.850 RESID 70 (I): CA 59.637 59.637 58.911 0.726 RESID 70 (I): CB 41.689 41.689 41.995 -0.306 RESID 70 (I): H 8.807 8.807 8.269 0.538 RESID 71 (V): N 124.084 124.084 126.651 -2.567 RESID 71 (V): HA 5.012 5.012 4.670 0.343 RESID 71 (V): C 177.625 177.625 174.595 3.030 RESID 71 (V): CA 61.647 61.647 60.724 0.923 RESID 71 (V): CB 32.482 32.482 32.339 0.143 RESID 71 (V): H 8.500 8.500 8.501 -0.001 RESID 72 (V): N 127.753 127.753 124.584 3.169 RESID 72 (V): HA 5.147 5.147 4.439 0.708 RESID 72 (V): C 175.444 175.444 175.086 0.358 RESID 72 (V): CA 60.252 60.252 60.477 -0.225 RESID 72 (V): CB 37.425 37.425 33.768 3.657 RESID 72 (V): H 9.280 9.280 8.410 0.870 RESID 73 (R): N 125.839 125.839 126.692 -0.853 RESID 73 (R): HA 5.458 5.458 5.179 0.279 RESID 73 (R): C 177.981 177.981 176.347 1.634 RESID 73 (R): CA 53.788 53.788 54.121 -0.333 RESID 73 (R): CB 33.855 33.855 31.159 2.696 RESID 73 (R): H 9.194 9.194 8.458 0.736 RESID 74 (K): N 129.522 129.522 125.265 4.257 RESID 74 (K): HA 4.323 4.323 4.229 0.094 RESID 74 (K): C 178.340 178.340 176.136 2.204 RESID 74 (K): CA 55.983 55.983 57.328 -1.345 RESID 74 (K): CB 33.103 33.103 33.574 -0.471 RESID 74 (K): H 10.930 10.930 8.379 2.551 RESID 75 (K): N 131.817 131.817 118.082 13.735 RESID 75 (K): HA 4.489 4.489 4.621 -0.132 RESID 75 (K): CA 55.927 55.927 55.506 0.421 RESID 75 (K): CB 29.730 29.730 35.725 -5.995 RESID 75 (K): H 10.873 10.873 8.278 2.595 N HA C CA CB H RESID 3 (R): 2.721 -0.072 2.515 -1.225 0.046 -0.023 RESID 4 (F): 3.221 -0.114 2.270 -0.653 -0.974 -0.588 RESID 5 (D): -4.541 -0.484 1.884 -0.744 0.016 0.513 RESID 6 (L): -2.264 -0.144 ----- 1.027 0.873 -0.040 RESID 7 (R): 0.124 0.072 2.129 -3.777 0.605 0.004 RESID 8 (P): ----- 0.039 2.352 1.876 -0.133 ----- RESID 9 (L): -7.444 -0.140 2.488 0.042 -2.161 0.221 RESID 10 (K): -6.325 -0.441 2.882 2.138 0.711 -0.059 RESID 11 (A): 0.624 0.565 0.652 0.515 0.747 -0.081 RESID 12 (G): -3.384 ----- 3.768 2.123 ----- -0.775 RESID 13 (I): 0.750 -0.172 0.118 -1.917 -2.039 0.873 RESID 14 (F): -0.574 -0.806 2.572 2.757 -0.276 -0.215 RESID 15 (E): 2.260 0.781 4.020 2.789 -0.729 0.077 RESID 16 (R): 2.298 0.362 0.569 -1.741 -0.682 0.761 RESID 17 (L): -0.467 -0.511 1.469 2.703 1.385 -0.488 RESID 18 (E): -2.503 0.608 1.624 0.614 0.214 0.073 RESID 19 (E): 0.569 0.017 2.432 1.294 0.738 0.473 RESID 20 (L): -0.970 -0.210 2.996 0.227 0.010 1.049 RESID 21 (I): 0.334 -0.168 4.673 3.180 0.592 0.726 RESID 22 (E): -2.957 -0.083 2.609 0.755 0.968 0.727 RESID 23 (K): -3.245 0.284 2.922 -0.520 2.227 1.346 RESID 24 (E): -1.496 0.503 -0.002 -0.860 0.047 0.501 RESID 25 (M): -3.324 0.541 1.182 -0.116 5.001 -0.759 RESID 26 (Q): 1.211 -0.015 -0.443 -3.633 -0.532 0.907 RESID 27 (P): ----- -0.393 1.615 0.126 -1.013 ----- RESID 28 (N): 5.053 -0.673 5.212 2.767 -1.032 0.311 RESID 29 (E): 2.850 -0.294 1.459 2.325 -1.630 0.695 RESID 30 (V): 2.598 0.547 2.259 0.083 -0.587 -0.374 RESID 31 (A): -3.179 -0.097 0.117 1.459 3.111 0.761 RESID 32 (I): -7.327 0.627 1.449 -1.149 2.808 0.177 RESID 33 (F): -3.837 -0.147 0.787 1.574 2.014 0.390 RESID 34 (M): -4.968 0.124 2.197 -1.835 1.616 -0.344 RESID 35 (F): -3.816 -0.580 1.027 0.557 0.427 0.231 RESID 36 (E): -3.137 0.606 3.511 0.922 0.793 0.539 RESID 37 (V): 2.651 0.053 -0.624 3.405 ----- 1.358 RESID 38 (G): -1.689 ----- -0.493 -1.071 ----- -0.201 RESID 39 (D): -3.151 0.497 2.021 -0.390 -2.316 -0.077 RESID 40 (F): 1.430 0.306 ----- -2.860 -2.649 0.316 RESID 41 (S): 4.519 0.569 -1.202 -0.525 1.311 0.916 RESID 42 (N): 0.717 0.347 ----- -1.426 -0.619 0.338 RESID 43 (I): -0.024 0.356 ----- -5.800 3.252 1.073 RESID 44 (P): ----- 0.139 -2.137 0.253 -0.717 ----- RESID 45 (K): -2.522 0.043 2.989 0.795 1.128 -0.471 RESID 46 (S): 0.147 -0.195 0.503 2.320 -0.818 0.713 RESID 47 (A): 2.677 0.107 3.493 1.114 0.152 -0.741 RESID 48 (E): 0.772 0.792 3.513 1.565 0.360 0.554 RESID 49 (F): 4.748 -0.066 2.856 -2.539 2.556 0.649 RESID 50 (I): -0.128 -0.461 3.394 0.649 -1.303 1.054 RESID 51 (Q): -0.440 -0.276 6.628 3.752 -3.393 0.134 RESID 52 (S): -2.734 -0.129 ----- 0.607 -0.800 -0.190 RESID 53 (K): -2.960 -0.263 2.571 -1.372 -0.305 -0.728 RESID 54 (G): -5.453 ----- 1.907 -0.601 ----- -0.927 RESID 55 (H): -3.827 0.277 1.022 -0.610 2.161 -1.140 RESID 56 (E): -7.656 0.194 1.860 0.245 0.840 0.437 RESID 57 (L): 0.410 0.058 0.255 -0.032 2.323 0.110 RESID 58 (L): 3.126 0.364 2.084 -1.177 -0.218 1.082 RESID 59 (N): -2.344 0.043 1.420 0.147 2.360 -0.299 RESID 60 (S): -2.616 -0.264 ----- -1.622 -0.262 -0.122 RESID 61 (L): 6.645 -0.361 ----- -0.696 2.153 0.649 RESID 62 (R): -2.638 -0.043 1.644 2.772 1.605 -1.768 RESID 63 (F): -1.957 -0.028 ----- 3.187 0.620 0.314 RESID 64 (N): -5.354 -0.093 2.158 0.153 -1.669 -0.613 RESID 65 (Q): -4.594 -0.289 3.550 4.129 -2.430 0.469 RESID 66 (A): -2.394 0.433 1.988 0.470 2.511 0.069 RESID 67 (D): 0.407 0.292 0.388 -0.005 4.306 -0.104 RESID 68 (W): ----- -0.326 ----- 0.429 0.430 0.550 RESID 69 (T): 4.067 0.763 2.875 -2.207 2.141 -0.229 RESID 70 (I): -11.266 0.672 1.850 0.726 -0.306 0.538 RESID 71 (V): -2.567 0.343 3.030 0.923 0.143 -0.001 RESID 72 (V): 3.169 0.708 0.358 -0.225 3.657 0.870 RESID 73 (R): -0.853 0.279 1.634 -0.333 2.696 0.736 RESID 74 (K): 4.257 0.094 2.204 -1.345 -0.471 2.551 RESID 75 (K): 13.735 -0.132 ----- 0.421 -5.995 2.595 DATA CS_STAT_INFO N RMS: 3.985 ppm Count: 70 Average Difference: 0.693 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 76 Average Difference: -0.060 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 2.425 ppm Count: 64 Average Difference: -1.905 +/- 1.512 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 74 Average Difference: -0.253 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 70 Average Difference: -0.377 +/- 1.847 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 71 Average Difference: -0.264 +/- 0.728 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 118.235 9.164 RESID 2 (K): HA 3.954 3.954 4.000 -0.046 RESID 2 (K): C 175.826 175.826 174.250 1.576 RESID 2 (K): CA 57.475 57.475 57.733 -0.258 RESID 2 (K): CB 34.009 34.009 30.324 3.685 RESID 2 (K): H 9.167 9.167 8.447 0.720 RESID 3 (R): N 121.207 121.207 116.413 4.794 RESID 3 (R): HA 4.797 4.797 4.805 -0.008 RESID 3 (R): C 176.719 176.719 174.307 2.412 RESID 3 (R): CA 54.082 54.082 55.025 -0.943 RESID 3 (R): CB 32.816 32.816 32.871 -0.055 RESID 3 (R): H 7.705 7.705 7.671 0.034 RESID 4 (F): N 124.380 124.380 120.985 3.395 RESID 4 (F): HA 4.729 4.729 4.823 -0.094 RESID 4 (F): C 176.180 176.180 174.003 2.177 RESID 4 (F): CA 56.584 56.584 57.218 -0.634 RESID 4 (F): CB 41.758 41.758 42.604 -0.846 RESID 4 (F): H 8.913 8.913 9.471 -0.558 RESID 5 (D): N 123.331 123.331 128.559 -5.228 RESID 5 (D): HA 4.390 4.390 4.940 -0.550 RESID 5 (D): C 177.524 177.524 175.454 2.070 RESID 5 (D): CA 53.344 53.344 53.850 -0.506 RESID 5 (D): CB 41.043 41.043 40.975 0.068 RESID 5 (D): H 9.113 9.113 8.655 0.458 RESID 6 (L): N 122.540 122.540 124.488 -1.948 RESID 6 (L): HA 4.304 4.304 4.484 -0.180 RESID 6 (L): CA 55.260 55.260 54.560 0.700 RESID 6 (L): CB 42.680 42.680 41.706 0.974 RESID 6 (L): H 8.305 8.305 8.436 -0.131 RESID 7 (R): N 121.715 121.715 121.607 0.108 RESID 7 (R): HA 4.156 4.156 4.081 0.075 RESID 7 (R): C 177.664 177.664 175.524 2.140 RESID 7 (R): CA 56.463 56.463 60.283 -3.820 RESID 7 (R): CB 29.315 29.315 28.631 0.683 RESID 7 (R): H 8.293 8.293 8.266 0.027 RESID 8 (P): HA 4.365 4.365 4.322 0.043 RESID 8 (P): C 178.886 178.886 176.656 2.230 RESID 8 (P): CA 65.193 65.193 63.413 1.780 RESID 8 (P): CB 31.566 31.566 31.724 -0.158 RESID 9 (L): N 114.107 114.107 121.619 -7.512 RESID 9 (L): HA 4.175 4.175 4.314 -0.139 RESID 9 (L): C 178.897 178.897 176.344 2.553 RESID 9 (L): CA 54.878 54.878 54.818 0.060 RESID 9 (L): CB 41.222 41.222 43.448 -2.226 RESID 9 (L): H 7.310 7.310 7.116 0.194 RESID 10 (K): N 116.563 116.563 123.353 -6.790 RESID 10 (K): HA 3.823 3.823 4.272 -0.449 RESID 10 (K): C 178.805 178.805 175.839 2.966 RESID 10 (K): CA 57.693 57.693 55.577 2.116 RESID 10 (K): CB 34.124 34.124 33.318 0.806 RESID 10 (K): H 8.132 8.132 8.160 -0.028 RESID 11 (A): N 124.134 124.134 123.359 0.775 RESID 11 (A): HA 4.399 4.399 3.889 0.510 RESID 11 (A): C 178.877 178.877 177.961 0.916 RESID 11 (A): CA 53.292 53.292 53.145 0.147 RESID 11 (A): CB 19.310 19.310 18.502 0.808 RESID 11 (A): H 8.239 8.239 8.402 -0.163 RESID 12 (G): N 108.661 108.661 110.922 -2.261 RESID 12 (G): C 178.614 178.614 175.351 3.263 RESID 12 (G): CA 47.640 47.640 45.578 2.062 RESID 12 (G): H 8.186 8.186 8.967 -0.781 RESID 13 (I): N 123.465 123.465 123.968 -0.503 RESID 13 (I): HA 4.150 4.150 4.259 -0.109 RESID 13 (I): C 177.234 177.234 176.659 0.575 RESID 13 (I): CA 60.500 60.500 62.813 -2.313 RESID 13 (I): CB 36.970 36.970 38.619 -1.649 RESID 13 (I): H 8.309 8.309 7.353 0.956 RESID 14 (F): N 119.560 119.560 120.075 -0.515 RESID 14 (F): HA 3.354 3.354 4.149 -0.795 RESID 14 (F): C 179.301 179.301 176.747 2.554 RESID 14 (F): CA 63.883 63.883 61.116 2.767 RESID 14 (F): CB 37.608 37.608 37.867 -0.259 RESID 14 (F): H 7.801 7.801 8.009 -0.208 RESID 15 (E): N 121.567 121.567 119.379 2.188 RESID 15 (E): HA 4.260 4.260 3.481 0.779 RESID 15 (E): C 181.428 181.428 177.340 4.088 RESID 15 (E): CA 60.579 60.579 57.743 2.836 RESID 15 (E): CB 28.158 28.158 28.905 -0.747 RESID 15 (E): H 8.331 8.331 8.265 0.066 RESID 16 (R): N 121.602 121.602 119.236 2.366 RESID 16 (R): HA 4.104 4.104 3.797 0.307 RESID 16 (R): C 179.418 179.418 178.844 0.574 RESID 16 (R): CA 56.877 56.877 58.127 -1.250 RESID 16 (R): CB 29.397 29.397 30.244 -0.847 RESID 16 (R): H 8.240 8.240 7.504 0.736 RESID 17 (L): N 119.769 119.769 119.615 0.154 RESID 17 (L): HA 3.619 3.619 4.148 -0.529 RESID 17 (L): C 179.136 179.136 177.870 1.266 RESID 17 (L): CA 59.104 59.104 56.108 2.996 RESID 17 (L): CB 42.770 42.770 41.489 1.281 RESID 17 (L): H 8.134 8.134 8.544 -0.410 RESID 18 (E): N 115.547 115.547 118.430 -2.883 RESID 18 (E): HA 3.889 3.889 3.316 0.573 RESID 18 (E): C 179.643 179.643 178.161 1.482 RESID 18 (E): CA 59.929 59.929 59.531 0.398 RESID 18 (E): CB 29.170 29.170 28.895 0.275 RESID 18 (E): H 7.674 7.674 7.663 0.011 RESID 19 (E): N 119.211 119.211 119.049 0.162 RESID 19 (E): HA 4.047 4.047 3.987 0.060 RESID 19 (E): C 180.374 180.374 178.075 2.299 RESID 19 (E): CA 59.441 59.441 58.755 0.686 RESID 19 (E): CB 30.269 30.269 29.430 0.839 RESID 19 (E): H 7.782 7.782 7.385 0.397 RESID 20 (L): N 119.264 119.264 119.780 -0.516 RESID 20 (L): HA 3.761 3.761 3.950 -0.189 RESID 20 (L): C 181.666 181.666 178.912 2.754 RESID 20 (L): CA 57.862 57.862 57.775 0.087 RESID 20 (L): CB 42.111 42.111 41.919 0.192 RESID 20 (L): H 8.507 8.507 7.107 1.400 RESID 21 (I): N 117.879 117.879 117.349 0.530 RESID 21 (I): HA 3.697 3.697 3.839 -0.142 RESID 21 (I): C 181.696 181.696 176.996 4.700 RESID 21 (I): CA 65.174 65.174 62.394 2.780 RESID 21 (I): CB 38.420 38.420 37.802 0.618 RESID 21 (I): H 7.750 7.750 7.013 0.737 RESID 22 (E): N 116.656 116.656 120.177 -3.521 RESID 22 (E): HA 3.891 3.891 3.948 -0.057 RESID 22 (E): C 180.424 180.424 178.947 1.477 RESID 22 (E): CA 59.864 59.864 58.918 0.946 RESID 22 (E): CB 30.047 30.047 28.902 1.145 RESID 22 (E): H 8.203 8.203 7.561 0.642 RESID 23 (K): N 113.426 113.426 118.713 -5.287 RESID 23 (K): HA 4.392 4.392 4.061 0.331 RESID 23 (K): C 180.639 180.639 179.133 1.506 RESID 23 (K): CA 57.952 57.952 59.257 -1.305 RESID 23 (K): CB 34.655 34.655 32.295 2.360 RESID 23 (K): H 8.713 8.713 7.434 1.279 RESID 24 (E): N 115.943 115.943 117.894 -1.951 RESID 24 (E): HA 4.730 4.730 4.160 0.570 RESID 24 (E): C 177.407 177.407 176.986 0.421 RESID 24 (E): CA 56.241 56.241 57.300 -1.059 RESID 24 (E): CB 30.664 30.664 30.217 0.447 RESID 24 (E): H 8.225 8.225 7.682 0.543 RESID 25 (M): N 115.075 115.075 118.107 -3.032 RESID 25 (M): HA 4.832 4.832 4.447 0.385 RESID 25 (M): C 177.286 177.286 175.741 1.545 RESID 25 (M): CA 55.022 55.022 54.429 0.593 RESID 25 (M): CB 37.416 37.416 32.968 4.448 RESID 25 (M): H 6.860 6.860 7.309 -0.449 RESID 26 (Q): N 122.801 122.801 121.950 0.851 RESID 26 (Q): HA 4.345 4.345 4.309 0.036 RESID 26 (Q): C 175.718 175.718 175.993 -0.275 RESID 26 (Q): CA 52.909 52.909 56.741 -3.832 RESID 26 (Q): CB 28.417 28.417 28.625 -0.208 RESID 26 (Q): H 9.264 9.264 8.559 0.705 RESID 27 (P): HA 3.915 3.915 4.321 -0.406 RESID 27 (P): C 177.450 177.450 175.864 1.586 RESID 27 (P): CA 64.908 64.908 64.700 0.208 RESID 27 (P): CB 31.265 31.265 32.273 -1.008 RESID 28 (N): N 118.995 118.995 113.748 5.247 RESID 28 (N): HA 4.475 4.475 5.197 -0.722 RESID 28 (N): C 179.421 179.421 174.166 5.255 RESID 28 (N): CA 55.368 55.368 52.407 2.961 RESID 28 (N): CB 38.967 38.967 39.623 -0.656 RESID 28 (N): H 8.458 8.458 8.130 0.328 RESID 29 (E): N 123.128 123.128 119.855 3.273 RESID 29 (E): HA 4.291 4.291 4.597 -0.306 RESID 29 (E): C 175.883 175.883 174.419 1.464 RESID 29 (E): CA 56.876 56.876 54.347 2.529 RESID 29 (E): CB 31.863 31.863 33.647 -1.784 RESID 29 (E): H 8.294 8.294 7.589 0.705 RESID 30 (V): N 123.635 123.635 120.608 3.027 RESID 30 (V): HA 5.293 5.293 4.751 0.542 RESID 30 (V): C 177.201 177.201 175.162 2.039 RESID 30 (V): CA 60.562 60.562 61.295 -0.733 RESID 30 (V): CB 33.419 33.419 34.319 -0.900 RESID 30 (V): H 8.067 8.067 8.479 -0.412 RESID 31 (A): N 127.391 127.391 129.945 -2.554 RESID 31 (A): HA 4.919 4.919 5.050 -0.131 RESID 31 (A): C 176.179 176.179 176.053 0.126 RESID 31 (A): CA 51.470 51.470 50.059 1.411 RESID 31 (A): CB 24.772 24.772 21.739 3.033 RESID 31 (A): H 9.086 9.086 8.483 0.603 RESID 32 (I): N 118.468 118.468 125.756 -7.288 RESID 32 (I): HA 5.102 5.102 4.489 0.613 RESID 32 (I): C 176.300 176.300 174.842 1.458 RESID 32 (I): CA 59.604 59.604 60.709 -1.105 RESID 32 (I): CB 41.416 41.416 38.706 2.710 RESID 32 (I): H 8.175 8.175 7.980 0.195 RESID 33 (F): N 123.926 123.926 127.710 -3.784 RESID 33 (F): HA 5.407 5.407 5.567 -0.160 RESID 33 (F): C 176.695 176.695 175.818 0.877 RESID 33 (F): CA 56.627 56.627 55.069 1.558 RESID 33 (F): CB 41.583 41.583 39.782 1.801 RESID 33 (F): H 9.277 9.277 8.833 0.444 RESID 34 (M): N 120.519 120.519 125.289 -4.770 RESID 34 (M): HA 5.517 5.517 5.442 0.075 RESID 34 (M): C 177.123 177.123 174.894 2.229 RESID 34 (M): CA 53.515 53.515 55.174 -1.659 RESID 34 (M): CB 36.447 36.447 34.971 1.476 RESID 34 (M): H 8.606 8.606 9.060 -0.454 RESID 35 (F): N 118.119 118.119 121.885 -3.766 RESID 35 (F): HA 4.642 4.642 5.227 -0.585 RESID 35 (F): C 175.188 175.188 174.172 1.016 RESID 35 (F): CA 56.100 56.100 55.532 0.568 RESID 35 (F): CB 41.450 41.450 41.054 0.396 RESID 35 (F): H 8.832 8.832 8.605 0.227 RESID 36 (E): N 120.598 120.598 123.737 -3.139 RESID 36 (E): HA 4.890 4.890 4.290 0.600 RESID 36 (E): C 179.258 179.258 175.767 3.491 RESID 36 (E): CA 57.184 57.184 56.238 0.946 RESID 36 (E): CB 30.844 30.844 30.025 0.819 RESID 36 (E): H 9.421 9.421 8.885 0.536 RESID 37 (V): N 122.817 122.817 119.924 2.893 RESID 37 (V): HA 4.230 4.230 4.186 0.044 RESID 37 (V): C 176.550 176.550 177.243 -0.693 RESID 37 (V): CA 65.923 65.923 62.512 3.411 RESID 37 (V): H 9.005 9.005 7.577 1.429 RESID 38 (G): N 109.660 109.660 110.088 -0.428 RESID 38 (G): C 173.860 173.860 174.529 -0.669 RESID 38 (G): CA 44.560 44.560 45.436 -0.876 RESID 38 (G): H 8.440 8.440 8.644 -0.204 RESID 39 (D): N 119.440 119.440 121.440 -2.000 RESID 39 (D): HA 4.910 4.910 4.469 0.441 RESID 39 (D): C 177.550 177.550 176.181 1.369 RESID 39 (D): CA 54.420 54.420 54.229 0.191 RESID 39 (D): CB 37.150 37.150 39.300 -2.150 RESID 39 (D): H 8.330 8.330 7.761 0.569 RESID 40 (F): N 123.361 123.361 121.282 2.079 RESID 40 (F): HA 4.620 4.620 4.346 0.274 RESID 40 (F): CA 56.250 56.250 58.797 -2.547 RESID 40 (F): CB 36.150 36.150 38.731 -2.581 RESID 40 (F): H 7.949 7.949 7.667 0.282 RESID 41 (S): N 121.483 121.483 116.198 5.285 RESID 41 (S): HA 4.492 4.492 3.914 0.578 RESID 41 (S): C 174.554 174.554 175.525 -0.971 RESID 41 (S): CA 59.660 59.660 60.243 -0.583 RESID 41 (S): CB 63.220 63.220 62.277 0.943 RESID 41 (S): H 8.519 8.519 7.679 0.840 RESID 42 (N): N 118.920 118.920 119.020 -0.100 RESID 42 (N): HA 4.910 4.910 4.635 0.275 RESID 42 (N): CA 53.490 53.490 54.659 -1.169 RESID 42 (N): CB 38.120 38.120 38.519 -0.399 RESID 42 (N): H 8.330 8.330 8.142 0.188 RESID 43 (I): N 121.540 121.540 121.308 0.232 RESID 43 (I): HA 4.180 4.180 3.854 0.326 RESID 43 (I): CA 60.110 60.110 66.116 -6.006 RESID 43 (I): CB 38.440 38.440 35.006 3.434 RESID 43 (I): H 8.293 8.293 7.112 1.181 RESID 44 (P): HA 4.461 4.461 4.332 0.129 RESID 44 (P): C 176.465 176.465 178.552 -2.087 RESID 44 (P): CA 65.358 65.358 65.183 0.175 RESID 44 (P): CB 30.441 30.441 31.164 -0.723 RESID 45 (K): N 116.236 116.236 118.855 -2.619 RESID 45 (K): HA 4.128 4.128 4.100 0.028 RESID 45 (K): C 181.467 181.467 178.491 2.976 RESID 45 (K): CA 59.712 59.712 59.150 0.562 RESID 45 (K): CB 33.281 33.281 32.278 1.003 RESID 45 (K): H 7.270 7.270 7.336 -0.066 RESID 46 (S): N 116.059 116.059 115.797 0.262 RESID 46 (S): HA 4.080 4.080 4.303 -0.223 RESID 46 (S): C 177.432 177.432 176.925 0.507 RESID 46 (S): CA 63.202 63.202 60.843 2.358 RESID 46 (S): CB 62.118 62.118 62.929 -0.811 RESID 46 (S): H 8.293 8.293 7.714 0.579 RESID 47 (A): N 126.579 126.579 123.775 2.804 RESID 47 (A): HA 4.128 4.128 3.957 0.171 RESID 47 (A): C 181.528 181.528 178.187 3.341 RESID 47 (A): CA 55.704 55.704 54.765 0.939 RESID 47 (A): CB 18.326 18.326 18.098 0.229 RESID 47 (A): H 6.990 6.990 7.646 -0.656 RESID 48 (E): N 117.980 117.980 117.278 0.702 RESID 48 (E): HA 4.062 4.062 3.202 0.860 RESID 48 (E): C 180.822 180.822 177.425 3.397 RESID 48 (E): CA 59.100 59.100 57.693 1.407 RESID 48 (E): CB 29.770 29.770 29.436 0.334 RESID 48 (E): H 7.863 7.863 7.332 0.531 RESID 49 (F): N 122.179 122.179 117.653 4.526 RESID 49 (F): HA 4.117 4.117 4.139 -0.022 RESID 49 (F): C 179.580 179.580 177.057 2.523 RESID 49 (F): CA 57.813 57.813 60.530 -2.717 RESID 49 (F): CB 41.695 41.695 39.039 2.656 RESID 49 (F): H 8.341 8.341 7.638 0.703 RESID 50 (I): N 117.469 117.469 117.219 0.250 RESID 50 (I): HA 3.533 3.533 3.924 -0.391 RESID 50 (I): C 179.698 179.698 176.430 3.268 RESID 50 (I): CA 62.884 62.884 62.860 0.024 RESID 50 (I): CB 36.669 36.669 37.791 -1.121 RESID 50 (I): H 8.322 8.322 7.240 1.082 RESID 51 (Q): N 117.190 117.190 117.198 -0.008 RESID 51 (Q): HA 4.261 4.261 4.481 -0.220 RESID 51 (Q): C 182.627 182.627 175.674 6.953 RESID 51 (Q): CA 58.862 58.862 55.194 3.668 RESID 51 (Q): CB 28.451 28.451 31.942 -3.491 RESID 51 (Q): H 7.887 7.887 7.762 0.125 RESID 52 (S): N 117.670 117.670 119.198 -1.528 RESID 52 (S): HA 4.137 4.137 4.228 -0.091 RESID 52 (S): CA 61.401 61.401 60.849 0.552 RESID 52 (S): CB 62.615 62.615 63.494 -0.879 RESID 52 (S): H 8.556 8.556 8.785 -0.229 RESID 53 (K): N 119.008 119.008 119.800 -0.792 RESID 53 (K): HA 4.170 4.170 4.457 -0.287 RESID 53 (K): C 177.911 177.911 175.295 2.616 RESID 53 (K): CA 54.662 54.662 55.978 -1.316 RESID 53 (K): CB 32.652 32.652 33.088 -0.436 RESID 53 (K): H 7.064 7.064 7.844 -0.780 RESID 54 (G): N 105.188 105.188 110.923 -5.735 RESID 54 (G): C 175.528 175.528 173.588 1.940 RESID 54 (G): CA 45.118 45.118 45.582 -0.464 RESID 54 (G): H 7.548 7.548 8.555 -1.007 RESID 55 (H): N 118.294 118.294 122.044 -3.750 RESID 55 (H): HA 4.947 4.947 4.673 0.274 RESID 55 (H): C 175.240 175.240 174.243 0.997 RESID 55 (H): CA 54.847 54.847 55.454 -0.607 RESID 55 (H): CB 31.315 31.315 29.202 2.113 RESID 55 (H): H 6.998 6.998 8.105 -1.107 RESID 56 (E): N 118.205 118.205 125.898 -7.693 RESID 56 (E): HA 4.666 4.666 4.454 0.212 RESID 56 (E): C 176.766 176.766 174.975 1.791 RESID 56 (E): CA 55.162 55.162 54.870 0.292 RESID 56 (E): CB 33.110 33.110 32.288 0.822 RESID 56 (E): H 8.509 8.509 8.047 0.462 RESID 57 (L): N 127.769 127.769 127.266 0.503 RESID 57 (L): HA 4.786 4.786 4.693 0.093 RESID 57 (L): C 177.854 177.854 177.611 0.243 RESID 57 (L): CA 53.780 53.780 53.953 -0.173 RESID 57 (L): CB 42.676 42.676 40.228 2.448 RESID 57 (L): H 8.978 8.978 8.848 0.130 RESID 58 (L): N 128.364 128.364 125.326 3.038 RESID 58 (L): HA 4.402 4.402 4.033 0.369 RESID 58 (L): C 179.469 179.469 177.406 2.063 RESID 58 (L): CA 56.534 56.534 57.843 -1.309 RESID 58 (L): CB 42.371 42.371 42.529 -0.158 RESID 58 (L): H 9.128 9.128 8.108 1.020 RESID 59 (N): N 113.622 113.622 115.965 -2.343 RESID 59 (N): HA 4.918 4.918 4.849 0.069 RESID 59 (N): C 175.560 175.560 174.416 1.144 RESID 59 (N): CA 52.389 52.389 52.363 0.026 RESID 59 (N): CB 41.887 41.887 39.640 2.247 RESID 59 (N): H 7.574 7.574 7.836 -0.262 RESID 60 (S): N 118.134 118.134 120.604 -2.470 RESID 60 (S): HA 4.045 4.045 4.293 -0.248 RESID 60 (S): CA 56.925 56.925 58.697 -1.772 RESID 60 (S): CB 63.649 63.649 63.994 -0.345 RESID 60 (S): H 8.436 8.436 8.576 -0.140 RESID 61 (L): N 128.266 128.266 121.666 6.600 RESID 61 (L): HA 4.219 4.219 4.542 -0.323 RESID 61 (L): CA 55.106 55.106 55.805 -0.699 RESID 61 (L): CB 44.577 44.577 42.350 2.227 RESID 61 (L): H 8.725 8.725 8.198 0.527 RESID 62 (R): N 122.383 122.383 124.828 -2.445 RESID 62 (R): HA 4.312 4.312 4.380 -0.068 RESID 62 (R): C 176.560 176.560 174.870 1.690 RESID 62 (R): CA 57.290 57.290 54.474 2.816 RESID 62 (R): CB 30.828 30.828 29.083 1.745 RESID 62 (R): H 7.303 7.303 9.091 -1.788 RESID 63 (F): N 120.560 120.560 121.822 -1.262 RESID 63 (F): HA 4.613 4.613 4.652 -0.039 RESID 63 (F): CA 61.377 61.377 58.153 3.224 RESID 63 (F): CB 39.908 39.908 39.049 0.859 RESID 63 (F): H 8.321 8.321 7.936 0.385 RESID 64 (N): N 117.616 117.616 121.838 -4.222 RESID 64 (N): HA 4.377 4.377 4.412 -0.035 RESID 64 (N): C 176.642 176.642 174.464 2.178 RESID 64 (N): CA 53.465 53.465 53.023 0.442 RESID 64 (N): CB 37.450 37.450 38.899 -1.449 RESID 64 (N): H 8.101 8.101 8.698 -0.597 RESID 65 (Q): N 115.548 115.548 119.857 -4.309 RESID 65 (Q): HA 4.275 4.275 4.602 -0.327 RESID 65 (Q): C 178.411 178.411 175.039 3.372 RESID 65 (Q): CA 59.127 59.127 54.661 4.466 RESID 65 (Q): CB 28.650 28.650 30.375 -1.725 RESID 65 (Q): H 8.330 8.330 7.874 0.456 RESID 66 (A): N 120.802 120.802 122.895 -2.093 RESID 66 (A): HA 4.652 4.652 4.194 0.458 RESID 66 (A): C 178.893 178.893 177.124 1.769 RESID 66 (A): CA 52.751 52.751 52.721 0.030 RESID 66 (A): CB 21.705 21.705 19.327 2.378 RESID 66 (A): H 8.346 8.346 8.251 0.095 RESID 67 (D): N 118.909 118.909 118.121 0.788 RESID 67 (D): HA 4.612 4.612 4.333 0.279 RESID 67 (D): C 175.639 175.639 175.449 0.190 RESID 67 (D): CA 54.726 54.726 54.985 -0.259 RESID 67 (D): CB 45.152 45.152 40.880 4.272 RESID 67 (D): H 8.117 8.117 8.217 -0.100 RESID 68 (W): HA 4.477 4.477 4.860 -0.383 RESID 68 (W): CA 56.253 56.253 55.315 0.938 RESID 68 (W): CB 33.719 33.719 33.578 0.141 RESID 68 (W): H 8.310 8.310 7.629 0.681 RESID 69 (T): N 114.495 114.495 110.850 3.645 RESID 69 (T): HA 5.605 5.605 4.960 0.645 RESID 69 (T): C 176.005 176.005 173.128 2.877 RESID 69 (T): CA 58.855 58.855 60.959 -2.104 RESID 69 (T): CB 72.755 72.755 71.175 1.580 RESID 69 (T): H 7.985 7.985 8.175 -0.190 RESID 70 (I): N 114.448 114.448 125.543 -11.095 RESID 70 (I): HA 5.384 5.384 4.643 0.741 RESID 70 (I): C 175.751 175.751 173.712 2.039 RESID 70 (I): CA 59.637 59.637 58.959 0.678 RESID 70 (I): CB 41.689 41.689 41.571 0.118 RESID 70 (I): H 8.807 8.807 8.419 0.388 RESID 71 (V): N 124.084 124.084 129.900 -5.816 RESID 71 (V): HA 5.012 5.012 4.323 0.689 RESID 71 (V): C 177.625 177.625 174.798 2.827 RESID 71 (V): CA 61.647 61.647 61.176 0.471 RESID 71 (V): CB 32.482 32.482 31.605 0.877 RESID 71 (V): H 8.500 8.500 8.708 -0.208 RESID 72 (V): N 127.753 127.753 125.898 1.855 RESID 72 (V): HA 5.147 5.147 4.383 0.764 RESID 72 (V): C 175.444 175.444 174.795 0.649 RESID 72 (V): CA 60.252 60.252 60.587 -0.334 RESID 72 (V): CB 37.425 37.425 33.705 3.720 RESID 72 (V): H 9.280 9.280 8.326 0.954 RESID 73 (R): N 125.839 125.839 126.593 -0.754 RESID 73 (R): HA 5.458 5.458 5.273 0.185 RESID 73 (R): C 177.981 177.981 176.456 1.525 RESID 73 (R): CA 53.788 53.788 53.967 -0.179 RESID 73 (R): CB 33.855 33.855 31.221 2.634 RESID 73 (R): H 9.194 9.194 8.370 0.824 RESID 74 (K): N 129.522 129.522 125.369 4.153 RESID 74 (K): HA 4.323 4.323 4.184 0.139 RESID 74 (K): C 178.340 178.340 176.199 2.141 RESID 74 (K): CA 55.983 55.983 57.668 -1.685 RESID 74 (K): CB 33.103 33.103 33.395 -0.292 RESID 74 (K): H 10.930 10.930 8.487 2.443 RESID 75 (K): N 131.817 131.817 118.287 13.530 RESID 75 (K): HA 4.489 4.489 4.552 -0.063 RESID 75 (K): CA 55.927 55.927 55.673 0.254 RESID 75 (K): CB 29.730 29.730 35.816 -6.086 RESID 75 (K): H 10.873 10.873 8.310 2.563 N HA C CA CB H RESID 3 (R): 4.794 -0.008 2.412 -0.943 -0.055 0.034 RESID 4 (F): 3.395 -0.094 2.177 -0.634 -0.846 -0.558 RESID 5 (D): -5.228 -0.550 2.070 -0.506 0.068 0.458 RESID 6 (L): -1.948 -0.180 ----- 0.700 0.974 -0.131 RESID 7 (R): 0.108 0.075 2.140 -3.820 0.683 0.027 RESID 8 (P): ----- 0.043 2.230 1.780 -0.158 ----- RESID 9 (L): -7.512 -0.139 2.553 0.060 -2.226 0.194 RESID 10 (K): -6.790 -0.449 2.966 2.116 0.806 -0.028 RESID 11 (A): 0.775 0.510 0.916 0.147 0.808 -0.163 RESID 12 (G): -2.261 ----- 3.263 2.062 ----- -0.781 RESID 13 (I): -0.503 -0.109 0.575 -2.313 -1.649 0.956 RESID 14 (F): -0.515 -0.795 2.554 2.767 -0.259 -0.208 RESID 15 (E): 2.188 0.779 4.088 2.836 -0.747 0.066 RESID 16 (R): 2.366 0.307 0.574 -1.250 -0.847 0.736 RESID 17 (L): 0.154 -0.529 1.266 2.996 1.281 -0.410 RESID 18 (E): -2.883 0.573 1.482 0.398 0.275 0.011 RESID 19 (E): 0.162 0.060 2.299 0.686 0.839 0.397 RESID 20 (L): -0.516 -0.189 2.754 0.087 0.192 1.400 RESID 21 (I): 0.530 -0.142 4.700 2.780 0.618 0.737 RESID 22 (E): -3.521 -0.057 1.477 0.946 1.145 0.642 RESID 23 (K): -5.287 0.331 1.506 -1.305 2.360 1.279 RESID 24 (E): -1.951 0.570 0.421 -1.059 0.447 0.543 RESID 25 (M): -3.032 0.385 1.545 0.593 4.448 -0.449 RESID 26 (Q): 0.851 0.036 -0.275 -3.832 -0.208 0.705 RESID 27 (P): ----- -0.406 1.586 0.208 -1.008 ----- RESID 28 (N): 5.247 -0.722 5.255 2.961 -0.656 0.328 RESID 29 (E): 3.273 -0.306 1.464 2.529 -1.784 0.705 RESID 30 (V): 3.027 0.542 2.039 -0.733 -0.900 -0.412 RESID 31 (A): -2.554 -0.131 0.126 1.411 3.033 0.603 RESID 32 (I): -7.288 0.613 1.458 -1.105 2.710 0.195 RESID 33 (F): -3.784 -0.160 0.877 1.558 1.801 0.444 RESID 34 (M): -4.770 0.075 2.229 -1.659 1.476 -0.454 RESID 35 (F): -3.766 -0.585 1.016 0.568 0.396 0.227 RESID 36 (E): -3.139 0.600 3.491 0.946 0.819 0.536 RESID 37 (V): 2.893 0.044 -0.693 3.411 ----- 1.429 RESID 38 (G): -0.428 ----- -0.669 -0.876 ----- -0.204 RESID 39 (D): -2.000 0.441 1.369 0.191 -2.150 0.569 RESID 40 (F): 2.079 0.274 ----- -2.547 -2.581 0.282 RESID 41 (S): 5.285 0.578 -0.971 -0.583 0.943 0.840 RESID 42 (N): -0.100 0.275 ----- -1.169 -0.399 0.188 RESID 43 (I): 0.232 0.326 ----- -6.006 3.434 1.181 RESID 44 (P): ----- 0.129 -2.087 0.175 -0.723 ----- RESID 45 (K): -2.619 0.028 2.976 0.562 1.003 -0.066 RESID 46 (S): 0.262 -0.223 0.507 2.358 -0.811 0.579 RESID 47 (A): 2.804 0.171 3.341 0.939 0.229 -0.656 RESID 48 (E): 0.702 0.860 3.397 1.407 0.334 0.531 RESID 49 (F): 4.526 -0.022 2.523 -2.717 2.656 0.703 RESID 50 (I): 0.250 -0.391 3.268 0.024 -1.121 1.082 RESID 51 (Q): -0.008 -0.220 6.953 3.668 -3.491 0.125 RESID 52 (S): -1.528 -0.091 ----- 0.552 -0.879 -0.229 RESID 53 (K): -0.792 -0.287 2.616 -1.316 -0.436 -0.780 RESID 54 (G): -5.735 ----- 1.940 -0.464 ----- -1.007 RESID 55 (H): -3.750 0.274 0.997 -0.607 2.113 -1.107 RESID 56 (E): -7.693 0.212 1.791 0.292 0.822 0.462 RESID 57 (L): 0.503 0.093 0.243 -0.173 2.448 0.130 RESID 58 (L): 3.038 0.369 2.063 -1.309 -0.158 1.020 RESID 59 (N): -2.343 0.069 1.144 0.026 2.247 -0.262 RESID 60 (S): -2.470 -0.248 ----- -1.772 -0.345 -0.140 RESID 61 (L): 6.600 -0.323 ----- -0.699 2.227 0.527 RESID 62 (R): -2.445 -0.068 1.690 2.816 1.745 -1.788 RESID 63 (F): -1.262 -0.039 ----- 3.224 0.859 0.385 RESID 64 (N): -4.222 -0.035 2.178 0.442 -1.449 -0.597 RESID 65 (Q): -4.309 -0.327 3.372 4.466 -1.725 0.456 RESID 66 (A): -2.093 0.458 1.769 0.030 2.378 0.095 RESID 67 (D): 0.788 0.279 0.190 -0.259 4.272 -0.100 RESID 68 (W): ----- -0.383 ----- 0.938 0.141 0.681 RESID 69 (T): 3.645 0.645 2.877 -2.104 1.580 -0.190 RESID 70 (I): -11.095 0.741 2.039 0.678 0.118 0.388 RESID 71 (V): -5.816 0.689 2.827 0.471 0.877 -0.208 RESID 72 (V): 1.855 0.764 0.649 -0.334 3.720 0.954 RESID 73 (R): -0.754 0.185 1.525 -0.179 2.634 0.824 RESID 74 (K): 4.153 0.139 2.141 -1.685 -0.292 2.443 RESID 75 (K): 13.530 -0.063 ----- 0.254 -6.086 2.563 DATA CS_STAT_INFO N RMS: 4.102 ppm Count: 70 Average Difference: 0.565 +/- 4.092 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 76 Average Difference: -0.074 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 2.360 ppm Count: 64 Average Difference: -1.856 +/- 1.470 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 74 Average Difference: -0.187 +/- 1.858 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 70 Average Difference: -0.452 +/- 1.837 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 71 Average Difference: -0.274 +/- 0.720 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 119.857 7.542 RESID 2 (K): HA 3.954 3.954 4.659 -0.705 RESID 2 (K): C 175.826 175.826 174.427 1.399 RESID 2 (K): CA 57.475 57.475 56.018 1.457 RESID 2 (K): CB 34.009 34.009 33.526 0.482 RESID 2 (K): H 9.167 9.167 8.372 0.795 RESID 3 (R): N 121.207 121.207 118.543 2.664 RESID 3 (R): HA 4.797 4.797 4.854 -0.057 RESID 3 (R): C 176.719 176.719 174.147 2.572 RESID 3 (R): CA 54.082 54.082 55.294 -1.212 RESID 3 (R): CB 32.816 32.816 32.749 0.067 RESID 3 (R): H 7.705 7.705 7.765 -0.060 RESID 4 (F): N 124.380 124.380 121.126 3.254 RESID 4 (F): HA 4.729 4.729 4.863 -0.134 RESID 4 (F): C 176.180 176.180 173.926 2.254 RESID 4 (F): CA 56.584 56.584 57.296 -0.712 RESID 4 (F): CB 41.758 41.758 42.997 -1.239 RESID 4 (F): H 8.913 8.913 9.499 -0.586 RESID 5 (D): N 123.331 123.331 127.751 -4.420 RESID 5 (D): HA 4.390 4.390 4.844 -0.454 RESID 5 (D): C 177.524 177.524 175.609 1.915 RESID 5 (D): CA 53.344 53.344 54.587 -1.243 RESID 5 (D): CB 41.043 41.043 41.212 -0.170 RESID 5 (D): H 9.113 9.113 8.583 0.530 RESID 6 (L): N 122.540 122.540 124.453 -1.913 RESID 6 (L): HA 4.304 4.304 4.464 -0.160 RESID 6 (L): CA 55.260 55.260 54.288 0.972 RESID 6 (L): CB 42.680 42.680 42.064 0.616 RESID 6 (L): H 8.305 8.305 8.122 0.183 RESID 7 (R): N 121.715 121.715 121.941 -0.226 RESID 7 (R): HA 4.156 4.156 4.087 0.069 RESID 7 (R): C 177.664 177.664 175.418 2.246 RESID 7 (R): CA 56.463 56.463 60.439 -3.976 RESID 7 (R): CB 29.315 29.315 28.444 0.871 RESID 7 (R): H 8.293 8.293 8.354 -0.061 RESID 8 (P): HA 4.365 4.365 4.329 0.036 RESID 8 (P): C 178.886 178.886 176.619 2.267 RESID 8 (P): CA 65.193 65.193 63.261 1.932 RESID 8 (P): CB 31.566 31.566 31.687 -0.121 RESID 9 (L): N 114.107 114.107 121.773 -7.666 RESID 9 (L): HA 4.175 4.175 4.345 -0.170 RESID 9 (L): C 178.897 178.897 176.123 2.774 RESID 9 (L): CA 54.878 54.878 54.733 0.145 RESID 9 (L): CB 41.222 41.222 43.739 -2.517 RESID 9 (L): H 7.310 7.310 7.374 -0.064 RESID 10 (K): N 116.563 116.563 123.467 -6.904 RESID 10 (K): HA 3.823 3.823 4.295 -0.472 RESID 10 (K): C 178.805 178.805 175.885 2.920 RESID 10 (K): CA 57.693 57.693 55.530 2.163 RESID 10 (K): CB 34.124 34.124 33.359 0.764 RESID 10 (K): H 8.132 8.132 8.162 -0.030 RESID 11 (A): N 124.134 124.134 123.475 0.659 RESID 11 (A): HA 4.399 4.399 3.819 0.580 RESID 11 (A): C 178.877 178.877 178.099 0.778 RESID 11 (A): CA 53.292 53.292 52.822 0.470 RESID 11 (A): CB 19.310 19.310 18.576 0.734 RESID 11 (A): H 8.239 8.239 8.344 -0.105 RESID 12 (G): N 108.661 108.661 111.748 -3.087 RESID 12 (G): C 178.614 178.614 175.251 3.363 RESID 12 (G): CA 47.640 47.640 45.627 2.014 RESID 12 (G): H 8.186 8.186 8.916 -0.730 RESID 13 (I): N 123.465 123.465 124.062 -0.597 RESID 13 (I): HA 4.150 4.150 4.249 -0.099 RESID 13 (I): C 177.234 177.234 176.668 0.566 RESID 13 (I): CA 60.500 60.500 62.703 -2.203 RESID 13 (I): CB 36.970 36.970 38.559 -1.589 RESID 13 (I): H 8.309 8.309 7.372 0.937 RESID 14 (F): N 119.560 119.560 120.159 -0.599 RESID 14 (F): HA 3.354 3.354 4.154 -0.800 RESID 14 (F): C 179.301 179.301 176.737 2.564 RESID 14 (F): CA 63.883 63.883 61.138 2.745 RESID 14 (F): CB 37.608 37.608 37.858 -0.250 RESID 14 (F): H 7.801 7.801 8.018 -0.217 RESID 15 (E): N 121.567 121.567 119.414 2.153 RESID 15 (E): HA 4.260 4.260 3.436 0.824 RESID 15 (E): C 181.428 181.428 177.402 4.026 RESID 15 (E): CA 60.579 60.579 57.844 2.735 RESID 15 (E): CB 28.158 28.158 28.848 -0.690 RESID 15 (E): H 8.331 8.331 8.248 0.083 RESID 16 (R): N 121.602 121.602 119.462 2.140 RESID 16 (R): HA 4.104 4.104 3.777 0.327 RESID 16 (R): C 179.418 179.418 178.880 0.538 RESID 16 (R): CA 56.877 56.877 58.430 -1.553 RESID 16 (R): CB 29.397 29.397 30.149 -0.752 RESID 16 (R): H 8.240 8.240 7.438 0.802 RESID 17 (L): N 119.769 119.769 119.520 0.249 RESID 17 (L): HA 3.619 3.619 4.115 -0.496 RESID 17 (L): C 179.136 179.136 177.937 1.199 RESID 17 (L): CA 59.104 59.104 56.327 2.777 RESID 17 (L): CB 42.770 42.770 41.443 1.327 RESID 17 (L): H 8.134 8.134 8.338 -0.204 RESID 18 (E): N 115.547 115.547 118.346 -2.799 RESID 18 (E): HA 3.889 3.889 3.341 0.548 RESID 18 (E): C 179.643 179.643 178.153 1.490 RESID 18 (E): CA 59.929 59.929 59.526 0.403 RESID 18 (E): CB 29.170 29.170 28.879 0.291 RESID 18 (E): H 7.674 7.674 7.614 0.060 RESID 19 (E): N 119.211 119.211 118.988 0.223 RESID 19 (E): HA 4.047 4.047 4.004 0.043 RESID 19 (E): C 180.374 180.374 178.168 2.206 RESID 19 (E): CA 59.441 59.441 58.706 0.735 RESID 19 (E): CB 30.269 30.269 29.384 0.885 RESID 19 (E): H 7.782 7.782 7.386 0.396 RESID 20 (L): N 119.264 119.264 119.788 -0.524 RESID 20 (L): HA 3.761 3.761 3.942 -0.181 RESID 20 (L): C 181.666 181.666 178.762 2.904 RESID 20 (L): CA 57.862 57.862 57.800 0.062 RESID 20 (L): CB 42.111 42.111 41.918 0.193 RESID 20 (L): H 8.507 8.507 7.125 1.382 RESID 21 (I): N 117.879 117.879 117.386 0.493 RESID 21 (I): HA 3.697 3.697 3.859 -0.162 RESID 21 (I): C 181.696 181.696 176.868 4.828 RESID 21 (I): CA 65.174 65.174 61.755 3.419 RESID 21 (I): CB 38.420 38.420 38.048 0.372 RESID 21 (I): H 7.750 7.750 7.042 0.708 RESID 22 (E): N 116.656 116.656 120.341 -3.685 RESID 22 (E): HA 3.891 3.891 3.923 -0.032 RESID 22 (E): C 180.424 180.424 177.688 2.736 RESID 22 (E): CA 59.864 59.864 59.188 0.676 RESID 22 (E): CB 30.047 30.047 29.470 0.577 RESID 22 (E): H 8.203 8.203 7.527 0.676 RESID 23 (K): N 113.426 113.426 116.865 -3.439 RESID 23 (K): HA 4.392 4.392 4.108 0.284 RESID 23 (K): C 180.639 180.639 178.279 2.360 RESID 23 (K): CA 57.952 57.952 58.444 -0.492 RESID 23 (K): CB 34.655 34.655 32.318 2.337 RESID 23 (K): H 8.713 8.713 7.444 1.268 RESID 24 (E): N 115.943 115.943 117.431 -1.488 RESID 24 (E): HA 4.730 4.730 4.172 0.558 RESID 24 (E): C 177.407 177.407 177.017 0.390 RESID 24 (E): CA 56.241 56.241 57.074 -0.833 RESID 24 (E): CB 30.664 30.664 30.227 0.437 RESID 24 (E): H 8.225 8.225 7.686 0.539 RESID 25 (M): N 115.075 115.075 117.983 -2.908 RESID 25 (M): HA 4.832 4.832 4.307 0.525 RESID 25 (M): C 177.286 177.286 176.506 0.780 RESID 25 (M): CA 55.022 55.022 54.627 0.395 RESID 25 (M): CB 37.416 37.416 32.044 5.372 RESID 25 (M): H 6.860 6.860 7.306 -0.446 RESID 26 (Q): N 122.801 122.801 122.122 0.679 RESID 26 (Q): HA 4.345 4.345 4.321 0.024 RESID 26 (Q): C 175.718 175.718 176.046 -0.328 RESID 26 (Q): CA 52.909 52.909 56.541 -3.632 RESID 26 (Q): CB 28.417 28.417 28.320 0.097 RESID 26 (Q): H 9.264 9.264 8.241 1.023 RESID 27 (P): HA 3.915 3.915 4.340 -0.425 RESID 27 (P): C 177.450 177.450 176.020 1.430 RESID 27 (P): CA 64.908 64.908 64.760 0.148 RESID 27 (P): CB 31.265 31.265 32.246 -0.981 RESID 28 (N): N 118.995 118.995 113.842 5.153 RESID 28 (N): HA 4.475 4.475 5.215 -0.740 RESID 28 (N): C 179.421 179.421 174.049 5.372 RESID 28 (N): CA 55.368 55.368 52.271 3.097 RESID 28 (N): CB 38.967 38.967 39.658 -0.691 RESID 28 (N): H 8.458 8.458 8.232 0.226 RESID 29 (E): N 123.128 123.128 119.303 3.825 RESID 29 (E): HA 4.291 4.291 4.530 -0.239 RESID 29 (E): C 175.883 175.883 174.291 1.592 RESID 29 (E): CA 56.876 56.876 54.898 1.978 RESID 29 (E): CB 31.863 31.863 33.493 -1.630 RESID 29 (E): H 8.294 8.294 7.653 0.641 RESID 30 (V): N 123.635 123.635 120.364 3.271 RESID 30 (V): HA 5.293 5.293 4.678 0.615 RESID 30 (V): C 177.201 177.201 174.770 2.431 RESID 30 (V): CA 60.562 60.562 60.434 0.128 RESID 30 (V): CB 33.419 33.419 34.168 -0.749 RESID 30 (V): H 8.067 8.067 8.451 -0.384 RESID 31 (A): N 127.391 127.391 130.240 -2.849 RESID 31 (A): HA 4.919 4.919 4.929 -0.010 RESID 31 (A): C 176.179 176.179 176.050 0.129 RESID 31 (A): CA 51.470 51.470 50.063 1.407 RESID 31 (A): CB 24.772 24.772 21.309 3.463 RESID 31 (A): H 9.086 9.086 8.158 0.928 RESID 32 (I): N 118.468 118.468 126.046 -7.578 RESID 32 (I): HA 5.102 5.102 4.459 0.643 RESID 32 (I): C 176.300 176.300 174.735 1.565 RESID 32 (I): CA 59.604 59.604 60.744 -1.140 RESID 32 (I): CB 41.416 41.416 38.421 2.995 RESID 32 (I): H 8.175 8.175 8.067 0.108 RESID 33 (F): N 123.926 123.926 127.670 -3.744 RESID 33 (F): HA 5.407 5.407 5.495 -0.088 RESID 33 (F): C 176.695 176.695 175.936 0.759 RESID 33 (F): CA 56.627 56.627 55.210 1.417 RESID 33 (F): CB 41.583 41.583 39.482 2.101 RESID 33 (F): H 9.277 9.277 8.842 0.435 RESID 34 (M): N 120.519 120.519 125.660 -5.141 RESID 34 (M): HA 5.517 5.517 5.406 0.111 RESID 34 (M): C 177.123 177.123 174.962 2.161 RESID 34 (M): CA 53.515 53.515 55.514 -1.999 RESID 34 (M): CB 36.447 36.447 34.736 1.712 RESID 34 (M): H 8.606 8.606 8.768 -0.162 RESID 35 (F): N 118.119 118.119 122.152 -4.033 RESID 35 (F): HA 4.642 4.642 5.229 -0.587 RESID 35 (F): C 175.188 175.188 174.099 1.089 RESID 35 (F): CA 56.100 56.100 55.607 0.493 RESID 35 (F): CB 41.450 41.450 41.031 0.419 RESID 35 (F): H 8.832 8.832 8.714 0.118 RESID 36 (E): N 120.598 120.598 123.109 -2.511 RESID 36 (E): HA 4.890 4.890 4.277 0.613 RESID 36 (E): C 179.258 179.258 175.720 3.538 RESID 36 (E): CA 57.184 57.184 56.275 0.909 RESID 36 (E): CB 30.844 30.844 29.944 0.900 RESID 36 (E): H 9.421 9.421 8.860 0.561 RESID 37 (V): N 122.817 122.817 119.803 3.014 RESID 37 (V): HA 4.230 4.230 4.186 0.044 RESID 37 (V): C 176.550 176.550 177.562 -1.012 RESID 37 (V): CA 65.923 65.923 62.440 3.483 RESID 37 (V): H 9.005 9.005 7.484 1.521 RESID 38 (G): N 109.660 109.660 110.565 -0.905 RESID 38 (G): C 173.860 173.860 174.667 -0.807 RESID 38 (G): CA 44.560 44.560 45.489 -0.929 RESID 38 (G): H 8.440 8.440 8.657 -0.217 RESID 39 (D): N 119.440 119.440 123.121 -3.681 RESID 39 (D): HA 4.910 4.910 4.595 0.315 RESID 39 (D): C 177.550 177.550 176.093 1.457 RESID 39 (D): CA 54.420 54.420 54.715 -0.295 RESID 39 (D): CB 37.150 37.150 39.568 -2.418 RESID 39 (D): H 8.330 8.330 8.414 -0.084 RESID 40 (F): N 123.361 123.361 121.388 1.973 RESID 40 (F): HA 4.620 4.620 4.362 0.258 RESID 40 (F): CA 56.250 56.250 58.349 -2.099 RESID 40 (F): CB 36.150 36.150 38.779 -2.629 RESID 40 (F): H 7.949 7.949 7.760 0.189 RESID 41 (S): N 121.483 121.483 114.771 6.712 RESID 41 (S): HA 4.492 4.492 3.908 0.584 RESID 41 (S): C 174.554 174.554 175.573 -1.019 RESID 41 (S): CA 59.660 59.660 59.361 0.299 RESID 41 (S): CB 63.220 63.220 62.796 0.424 RESID 41 (S): H 8.519 8.519 7.562 0.957 RESID 42 (N): N 118.920 118.920 117.604 1.316 RESID 42 (N): HA 4.910 4.910 4.574 0.336 RESID 42 (N): CA 53.490 53.490 54.424 -0.934 RESID 42 (N): CB 38.120 38.120 38.422 -0.302 RESID 42 (N): H 8.330 8.330 8.006 0.324 RESID 43 (I): N 121.540 121.540 120.920 0.620 RESID 43 (I): HA 4.180 4.180 3.874 0.306 RESID 43 (I): CA 60.110 60.110 66.115 -6.005 RESID 43 (I): CB 38.440 38.440 35.254 3.186 RESID 43 (I): H 8.293 8.293 7.171 1.122 RESID 44 (P): HA 4.461 4.461 4.344 0.117 RESID 44 (P): C 176.465 176.465 178.549 -2.084 RESID 44 (P): CA 65.358 65.358 65.254 0.104 RESID 44 (P): CB 30.441 30.441 31.185 -0.744 RESID 45 (K): N 116.236 116.236 118.715 -2.479 RESID 45 (K): HA 4.128 4.128 4.087 0.041 RESID 45 (K): C 181.467 181.467 178.495 2.972 RESID 45 (K): CA 59.712 59.712 59.112 0.600 RESID 45 (K): CB 33.281 33.281 32.259 1.022 RESID 45 (K): H 7.270 7.270 7.351 -0.081 RESID 46 (S): N 116.059 116.059 115.946 0.113 RESID 46 (S): HA 4.080 4.080 4.170 -0.090 RESID 46 (S): C 177.432 177.432 176.910 0.522 RESID 46 (S): CA 63.202 63.202 61.221 1.981 RESID 46 (S): CB 62.118 62.118 62.840 -0.722 RESID 46 (S): H 8.293 8.293 7.734 0.559 RESID 47 (A): N 126.579 126.579 123.960 2.619 RESID 47 (A): HA 4.128 4.128 4.443 -0.315 RESID 47 (A): C 181.528 181.528 178.016 3.512 RESID 47 (A): CA 55.704 55.704 54.423 1.281 RESID 47 (A): CB 18.326 18.326 18.219 0.107 RESID 47 (A): H 6.990 6.990 7.692 -0.702 RESID 48 (E): N 117.980 117.980 117.256 0.724 RESID 48 (E): HA 4.062 4.062 3.162 0.900 RESID 48 (E): C 180.822 180.822 177.331 3.491 RESID 48 (E): CA 59.100 59.100 57.413 1.687 RESID 48 (E): CB 29.770 29.770 29.408 0.362 RESID 48 (E): H 7.863 7.863 7.330 0.533 RESID 49 (F): N 122.179 122.179 117.278 4.901 RESID 49 (F): HA 4.117 4.117 4.176 -0.059 RESID 49 (F): C 179.580 179.580 176.659 2.921 RESID 49 (F): CA 57.813 57.813 60.377 -2.564 RESID 49 (F): CB 41.695 41.695 39.154 2.541 RESID 49 (F): H 8.341 8.341 7.703 0.638 RESID 50 (I): N 117.469 117.469 117.605 -0.136 RESID 50 (I): HA 3.533 3.533 3.995 -0.462 RESID 50 (I): C 179.698 179.698 176.342 3.356 RESID 50 (I): CA 62.884 62.884 62.255 0.629 RESID 50 (I): CB 36.669 36.669 38.006 -1.337 RESID 50 (I): H 8.322 8.322 7.253 1.069 RESID 51 (Q): N 117.190 117.190 117.562 -0.372 RESID 51 (Q): HA 4.261 4.261 4.543 -0.282 RESID 51 (Q): C 182.627 182.627 175.976 6.651 RESID 51 (Q): CA 58.862 58.862 54.974 3.888 RESID 51 (Q): CB 28.451 28.451 31.991 -3.540 RESID 51 (Q): H 7.887 7.887 7.726 0.161 RESID 52 (S): N 117.670 117.670 120.145 -2.475 RESID 52 (S): HA 4.137 4.137 4.260 -0.123 RESID 52 (S): CA 61.401 61.401 60.815 0.586 RESID 52 (S): CB 62.615 62.615 63.410 -0.795 RESID 52 (S): H 8.556 8.556 8.751 -0.195 RESID 53 (K): N 119.008 119.008 122.121 -3.113 RESID 53 (K): HA 4.170 4.170 4.483 -0.313 RESID 53 (K): C 177.911 177.911 175.545 2.366 RESID 53 (K): CA 54.662 54.662 56.008 -1.346 RESID 53 (K): CB 32.652 32.652 33.358 -0.706 RESID 53 (K): H 7.064 7.064 7.873 -0.809 RESID 54 (G): N 105.188 105.188 111.802 -6.614 RESID 54 (G): C 175.528 175.528 173.532 1.996 RESID 54 (G): CA 45.118 45.118 45.660 -0.542 RESID 54 (G): H 7.548 7.548 8.588 -1.040 RESID 55 (H): N 118.294 118.294 121.999 -3.705 RESID 55 (H): HA 4.947 4.947 4.628 0.319 RESID 55 (H): C 175.240 175.240 174.170 1.070 RESID 55 (H): CA 54.847 54.847 55.608 -0.761 RESID 55 (H): CB 31.315 31.315 29.115 2.200 RESID 55 (H): H 6.998 6.998 8.161 -1.163 RESID 56 (E): N 118.205 118.205 125.748 -7.543 RESID 56 (E): HA 4.666 4.666 4.450 0.216 RESID 56 (E): C 176.766 176.766 175.008 1.758 RESID 56 (E): CA 55.162 55.162 55.120 0.042 RESID 56 (E): CB 33.110 33.110 32.790 0.320 RESID 56 (E): H 8.509 8.509 8.086 0.423 RESID 57 (L): N 127.769 127.769 125.927 1.842 RESID 57 (L): HA 4.786 4.786 4.606 0.180 RESID 57 (L): C 177.854 177.854 178.961 -1.107 RESID 57 (L): CA 53.780 53.780 54.501 -0.721 RESID 57 (L): CB 42.676 42.676 40.763 1.913 RESID 57 (L): H 8.978 8.978 8.901 0.077 RESID 58 (L): N 128.364 128.364 130.725 -2.361 RESID 58 (L): HA 4.402 4.402 3.993 0.409 RESID 58 (L): C 179.469 179.469 177.362 2.107 RESID 58 (L): CA 56.534 56.534 58.050 -1.516 RESID 58 (L): CB 42.371 42.371 42.554 -0.183 RESID 58 (L): H 9.128 9.128 8.854 0.274 RESID 59 (N): N 113.622 113.622 115.135 -1.513 RESID 59 (N): HA 4.918 4.918 4.846 0.072 RESID 59 (N): C 175.560 175.560 174.443 1.117 RESID 59 (N): CA 52.389 52.389 52.649 -0.260 RESID 59 (N): CB 41.887 41.887 38.288 3.599 RESID 59 (N): H 7.574 7.574 8.442 -0.868 RESID 60 (S): N 118.134 118.134 115.061 3.073 RESID 60 (S): HA 4.045 4.045 4.175 -0.130 RESID 60 (S): CA 56.925 56.925 59.922 -2.997 RESID 60 (S): CB 63.649 63.649 62.891 0.758 RESID 60 (S): H 8.436 8.436 7.910 0.526 RESID 61 (L): N 128.266 128.266 113.382 14.884 RESID 61 (L): HA 4.219 4.219 5.123 -0.904 RESID 61 (L): CA 55.106 55.106 54.064 1.042 RESID 61 (L): CB 44.577 44.577 43.650 0.927 RESID 61 (L): H 8.725 8.725 8.253 0.472 RESID 62 (R): N 122.383 122.383 123.721 -1.338 RESID 62 (R): HA 4.312 4.312 4.312 0.000 RESID 62 (R): C 176.560 176.560 175.618 0.942 RESID 62 (R): CA 57.290 57.290 55.119 2.171 RESID 62 (R): CB 30.828 30.828 28.063 2.765 RESID 62 (R): H 7.303 7.303 8.981 -1.678 RESID 63 (F): N 120.560 120.560 122.303 -1.743 RESID 63 (F): HA 4.613 4.613 4.780 -0.167 RESID 63 (F): CA 61.377 61.377 56.355 5.022 RESID 63 (F): CB 39.908 39.908 39.924 -0.016 RESID 63 (F): H 8.321 8.321 7.876 0.445 RESID 64 (N): N 117.616 117.616 115.584 2.032 RESID 64 (N): HA 4.377 4.377 4.296 0.081 RESID 64 (N): C 176.642 176.642 175.340 1.302 RESID 64 (N): CA 53.465 53.465 55.125 -1.660 RESID 64 (N): CB 37.450 37.450 37.460 -0.010 RESID 64 (N): H 8.101 8.101 9.152 -1.051 RESID 65 (Q): N 115.548 115.548 120.049 -4.501 RESID 65 (Q): HA 4.275 4.275 4.320 -0.045 RESID 65 (Q): C 178.411 178.411 175.110 3.301 RESID 65 (Q): CA 59.127 59.127 55.700 3.428 RESID 65 (Q): CB 28.650 28.650 29.634 -0.984 RESID 65 (Q): H 8.330 8.330 7.897 0.433 RESID 66 (A): N 120.802 120.802 122.796 -1.994 RESID 66 (A): HA 4.652 4.652 4.195 0.457 RESID 66 (A): C 178.893 178.893 177.217 1.676 RESID 66 (A): CA 52.751 52.751 52.561 0.190 RESID 66 (A): CB 21.705 21.705 19.408 2.297 RESID 66 (A): H 8.346 8.346 8.249 0.097 RESID 67 (D): N 118.909 118.909 118.536 0.373 RESID 67 (D): HA 4.612 4.612 4.342 0.270 RESID 67 (D): C 175.639 175.639 175.340 0.299 RESID 67 (D): CA 54.726 54.726 54.674 0.052 RESID 67 (D): CB 45.152 45.152 40.314 4.838 RESID 67 (D): H 8.117 8.117 8.275 -0.158 RESID 68 (W): HA 4.477 4.477 4.818 -0.341 RESID 68 (W): CA 56.253 56.253 55.879 0.374 RESID 68 (W): CB 33.719 33.719 33.334 0.385 RESID 68 (W): H 8.310 8.310 7.738 0.572 RESID 69 (T): N 114.495 114.495 111.734 2.761 RESID 69 (T): HA 5.605 5.605 4.823 0.782 RESID 69 (T): C 176.005 176.005 173.124 2.881 RESID 69 (T): CA 58.855 58.855 60.696 -1.841 RESID 69 (T): CB 72.755 72.755 70.623 2.132 RESID 69 (T): H 7.985 7.985 7.956 0.029 RESID 70 (I): N 114.448 114.448 125.563 -11.115 RESID 70 (I): HA 5.384 5.384 4.668 0.716 RESID 70 (I): C 175.751 175.751 174.002 1.749 RESID 70 (I): CA 59.637 59.637 58.998 0.639 RESID 70 (I): CB 41.689 41.689 41.588 0.101 RESID 70 (I): H 8.807 8.807 8.327 0.480 RESID 71 (V): N 124.084 124.084 127.089 -3.005 RESID 71 (V): HA 5.012 5.012 4.577 0.435 RESID 71 (V): C 177.625 177.625 174.858 2.767 RESID 71 (V): CA 61.647 61.647 60.820 0.827 RESID 71 (V): CB 32.482 32.482 32.058 0.424 RESID 71 (V): H 8.500 8.500 8.546 -0.046 RESID 72 (V): N 127.753 127.753 126.195 1.558 RESID 72 (V): HA 5.147 5.147 4.559 0.588 RESID 72 (V): C 175.444 175.444 175.381 0.063 RESID 72 (V): CA 60.252 60.252 60.767 -0.515 RESID 72 (V): CB 37.425 37.425 33.255 4.170 RESID 72 (V): H 9.280 9.280 8.586 0.694 RESID 73 (R): N 125.839 125.839 126.887 -1.048 RESID 73 (R): HA 5.458 5.458 5.219 0.239 RESID 73 (R): C 177.981 177.981 176.360 1.621 RESID 73 (R): CA 53.788 53.788 54.196 -0.408 RESID 73 (R): CB 33.855 33.855 31.146 2.709 RESID 73 (R): H 9.194 9.194 8.502 0.692 RESID 74 (K): N 129.522 129.522 126.002 3.520 RESID 74 (K): HA 4.323 4.323 4.336 -0.013 RESID 74 (K): C 178.340 178.340 175.770 2.570 RESID 74 (K): CA 55.983 55.983 57.646 -1.663 RESID 74 (K): CB 33.103 33.103 33.633 -0.530 RESID 74 (K): H 10.930 10.930 8.229 2.701 RESID 75 (K): N 131.817 131.817 119.741 12.076 RESID 75 (K): HA 4.489 4.489 4.690 -0.201 RESID 75 (K): CA 55.927 55.927 55.814 0.113 RESID 75 (K): CB 29.730 29.730 36.091 -6.361 RESID 75 (K): H 10.873 10.873 8.259 2.614 N HA C CA CB H RESID 3 (R): 2.664 -0.057 2.572 -1.212 0.067 -0.060 RESID 4 (F): 3.254 -0.134 2.254 -0.712 -1.239 -0.586 RESID 5 (D): -4.420 -0.454 1.915 -1.243 -0.170 0.530 RESID 6 (L): -1.913 -0.160 ----- 0.972 0.616 0.183 RESID 7 (R): -0.226 0.069 2.246 -3.976 0.871 -0.061 RESID 8 (P): ----- 0.036 2.267 1.932 -0.121 ----- RESID 9 (L): -7.666 -0.170 2.774 0.145 -2.517 -0.064 RESID 10 (K): -6.904 -0.472 2.920 2.163 0.764 -0.030 RESID 11 (A): 0.659 0.580 0.778 0.470 0.734 -0.105 RESID 12 (G): -3.087 ----- 3.363 2.014 ----- -0.730 RESID 13 (I): -0.597 -0.099 0.566 -2.203 -1.589 0.937 RESID 14 (F): -0.599 -0.800 2.564 2.745 -0.250 -0.217 RESID 15 (E): 2.153 0.824 4.026 2.735 -0.690 0.083 RESID 16 (R): 2.140 0.327 0.538 -1.553 -0.752 0.802 RESID 17 (L): 0.249 -0.496 1.199 2.777 1.327 -0.204 RESID 18 (E): -2.799 0.548 1.490 0.403 0.291 0.060 RESID 19 (E): 0.223 0.043 2.206 0.735 0.885 0.396 RESID 20 (L): -0.524 -0.181 2.904 0.062 0.193 1.382 RESID 21 (I): 0.493 -0.162 4.828 3.419 0.372 0.708 RESID 22 (E): -3.685 -0.032 2.736 0.676 0.577 0.676 RESID 23 (K): -3.439 0.284 2.360 -0.492 2.337 1.268 RESID 24 (E): -1.488 0.558 0.390 -0.833 0.437 0.539 RESID 25 (M): -2.908 0.525 0.780 0.395 5.372 -0.446 RESID 26 (Q): 0.679 0.024 -0.328 -3.632 0.097 1.023 RESID 27 (P): ----- -0.425 1.430 0.148 -0.981 ----- RESID 28 (N): 5.153 -0.740 5.372 3.097 -0.691 0.226 RESID 29 (E): 3.825 -0.239 1.592 1.978 -1.630 0.641 RESID 30 (V): 3.271 0.615 2.431 0.128 -0.749 -0.384 RESID 31 (A): -2.849 -0.010 0.129 1.407 3.463 0.928 RESID 32 (I): -7.578 0.643 1.565 -1.140 2.995 0.108 RESID 33 (F): -3.744 -0.088 0.759 1.417 2.101 0.435 RESID 34 (M): -5.141 0.111 2.161 -1.999 1.712 -0.162 RESID 35 (F): -4.033 -0.587 1.089 0.493 0.419 0.118 RESID 36 (E): -2.511 0.613 3.538 0.909 0.900 0.561 RESID 37 (V): 3.014 0.044 -1.012 3.483 ----- 1.521 RESID 38 (G): -0.905 ----- -0.807 -0.929 ----- -0.217 RESID 39 (D): -3.681 0.315 1.457 -0.295 -2.418 -0.084 RESID 40 (F): 1.973 0.258 ----- -2.099 -2.629 0.189 RESID 41 (S): 6.712 0.584 -1.019 0.299 0.424 0.957 RESID 42 (N): 1.316 0.336 ----- -0.934 -0.302 0.324 RESID 43 (I): 0.620 0.306 ----- -6.005 3.186 1.122 RESID 44 (P): ----- 0.117 -2.084 0.104 -0.744 ----- RESID 45 (K): -2.479 0.041 2.972 0.600 1.022 -0.081 RESID 46 (S): 0.113 -0.090 0.522 1.981 -0.722 0.559 RESID 47 (A): 2.619 -0.315 3.512 1.281 0.107 -0.702 RESID 48 (E): 0.724 0.900 3.491 1.687 0.362 0.533 RESID 49 (F): 4.901 -0.059 2.921 -2.564 2.541 0.638 RESID 50 (I): -0.136 -0.462 3.356 0.629 -1.337 1.069 RESID 51 (Q): -0.372 -0.282 6.651 3.888 -3.540 0.161 RESID 52 (S): -2.475 -0.123 ----- 0.586 -0.795 -0.195 RESID 53 (K): -3.113 -0.313 2.366 -1.346 -0.706 -0.809 RESID 54 (G): -6.614 ----- 1.996 -0.542 ----- -1.040 RESID 55 (H): -3.705 0.319 1.070 -0.761 2.200 -1.163 RESID 56 (E): -7.543 0.216 1.758 0.042 0.320 0.423 RESID 57 (L): 1.842 0.180 -1.107 -0.721 1.913 0.077 RESID 58 (L): -2.361 0.409 2.107 -1.516 -0.183 0.274 RESID 59 (N): -1.513 0.072 1.117 -0.260 3.599 -0.868 RESID 60 (S): 3.073 -0.130 ----- -2.997 0.758 0.526 RESID 61 (L): 14.884 -0.904 ----- 1.042 0.927 0.472 RESID 62 (R): -1.338 0.000 0.942 2.171 2.765 -1.678 RESID 63 (F): -1.743 -0.167 ----- 5.022 -0.016 0.445 RESID 64 (N): 2.032 0.081 1.302 -1.660 -0.010 -1.051 RESID 65 (Q): -4.501 -0.045 3.301 3.428 -0.984 0.433 RESID 66 (A): -1.994 0.457 1.676 0.190 2.297 0.097 RESID 67 (D): 0.373 0.270 0.299 0.052 4.838 -0.158 RESID 68 (W): ----- -0.341 ----- 0.374 0.385 0.572 RESID 69 (T): 2.761 0.782 2.881 -1.841 2.132 0.029 RESID 70 (I): -11.115 0.716 1.749 0.639 0.101 0.480 RESID 71 (V): -3.005 0.435 2.767 0.827 0.424 -0.046 RESID 72 (V): 1.558 0.588 0.063 -0.515 4.170 0.694 RESID 73 (R): -1.048 0.239 1.621 -0.408 2.709 0.692 RESID 74 (K): 3.520 -0.013 2.570 -1.663 -0.530 2.701 RESID 75 (K): 12.076 -0.201 ----- 0.113 -6.361 2.614 DATA CS_STAT_INFO N RMS: 4.259 ppm Count: 70 Average Difference: 0.419 +/- 4.269 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 76 Average Difference: -0.055 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 2.392 ppm Count: 64 Average Difference: -1.832 +/- 1.550 ppm DATA CS_STAT_INFO CA RMS: 1.909 ppm Count: 74 Average Difference: -0.204 +/- 1.911 ppm DATA CS_STAT_INFO CB RMS: 1.941 ppm Count: 70 Average Difference: -0.451 +/- 1.901 ppm DATA CS_STAT_INFO HN RMS: 0.784 ppm Count: 71 Average Difference: -0.266 +/- 0.743 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.376 7.023 RESID 2 (K): HA 3.954 3.954 4.730 -0.776 RESID 2 (K): C 175.826 175.826 174.713 1.113 RESID 2 (K): CA 57.475 57.475 55.639 1.836 RESID 2 (K): CB 34.009 34.009 32.809 1.200 RESID 2 (K): H 9.167 9.167 8.160 1.007 RESID 3 (R): N 121.207 121.207 118.319 2.888 RESID 3 (R): HA 4.797 4.797 4.816 -0.019 RESID 3 (R): C 176.719 176.719 174.214 2.505 RESID 3 (R): CA 54.082 54.082 55.192 -1.110 RESID 3 (R): CB 32.816 32.816 32.787 0.029 RESID 3 (R): H 7.705 7.705 7.719 -0.014 RESID 4 (F): N 124.380 124.380 121.301 3.079 RESID 4 (F): HA 4.729 4.729 4.807 -0.078 RESID 4 (F): C 176.180 176.180 174.077 2.103 RESID 4 (F): CA 56.584 56.584 56.975 -0.391 RESID 4 (F): CB 41.758 41.758 42.402 -0.644 RESID 4 (F): H 8.913 8.913 9.450 -0.537 RESID 5 (D): N 123.331 123.331 128.459 -5.128 RESID 5 (D): HA 4.390 4.390 4.936 -0.546 RESID 5 (D): C 177.524 177.524 175.533 1.991 RESID 5 (D): CA 53.344 53.344 53.690 -0.346 RESID 5 (D): CB 41.043 41.043 40.931 0.112 RESID 5 (D): H 9.113 9.113 8.688 0.425 RESID 6 (L): N 122.540 122.540 124.475 -1.935 RESID 6 (L): HA 4.304 4.304 4.472 -0.168 RESID 6 (L): CA 55.260 55.260 54.556 0.704 RESID 6 (L): CB 42.680 42.680 41.608 1.072 RESID 6 (L): H 8.305 8.305 8.565 -0.260 RESID 7 (R): N 121.715 121.715 121.751 -0.036 RESID 7 (R): HA 4.156 4.156 4.076 0.080 RESID 7 (R): C 177.664 177.664 175.539 2.125 RESID 7 (R): CA 56.463 56.463 60.255 -3.792 RESID 7 (R): CB 29.315 29.315 28.708 0.607 RESID 7 (R): H 8.293 8.293 8.263 0.030 RESID 8 (P): HA 4.365 4.365 4.326 0.039 RESID 8 (P): C 178.886 178.886 176.750 2.136 RESID 8 (P): CA 65.193 65.193 63.455 1.738 RESID 8 (P): CB 31.566 31.566 31.709 -0.143 RESID 9 (L): N 114.107 114.107 121.341 -7.234 RESID 9 (L): HA 4.175 4.175 4.325 -0.150 RESID 9 (L): C 178.897 178.897 176.449 2.448 RESID 9 (L): CA 54.878 54.878 54.939 -0.061 RESID 9 (L): CB 41.222 41.222 43.461 -2.239 RESID 9 (L): H 7.310 7.310 7.137 0.173 RESID 10 (K): N 116.563 116.563 121.638 -5.075 RESID 10 (K): HA 3.823 3.823 4.352 -0.529 RESID 10 (K): C 178.805 178.805 175.747 3.058 RESID 10 (K): CA 57.693 57.693 55.137 2.556 RESID 10 (K): CB 34.124 34.124 33.588 0.536 RESID 10 (K): H 8.132 8.132 8.023 0.109 RESID 11 (A): N 124.134 124.134 123.280 0.854 RESID 11 (A): HA 4.399 4.399 3.852 0.547 RESID 11 (A): C 178.877 178.877 178.065 0.812 RESID 11 (A): CA 53.292 53.292 52.856 0.436 RESID 11 (A): CB 19.310 19.310 18.518 0.792 RESID 11 (A): H 8.239 8.239 8.363 -0.124 RESID 12 (G): N 108.661 108.661 111.060 -2.399 RESID 12 (G): C 178.614 178.614 174.515 4.099 RESID 12 (G): CA 47.640 47.640 45.614 2.026 RESID 12 (G): H 8.186 8.186 8.882 -0.696 RESID 13 (I): N 123.465 123.465 122.010 1.455 RESID 13 (I): HA 4.150 4.150 4.356 -0.206 RESID 13 (I): C 177.234 177.234 177.227 0.007 RESID 13 (I): CA 60.500 60.500 61.969 -1.470 RESID 13 (I): CB 36.970 36.970 39.077 -2.107 RESID 13 (I): H 8.309 8.309 7.477 0.832 RESID 14 (F): N 119.560 119.560 120.274 -0.714 RESID 14 (F): HA 3.354 3.354 4.161 -0.807 RESID 14 (F): C 179.301 179.301 176.721 2.580 RESID 14 (F): CA 63.883 63.883 61.200 2.683 RESID 14 (F): CB 37.608 37.608 37.890 -0.282 RESID 14 (F): H 7.801 7.801 8.047 -0.246 RESID 15 (E): N 121.567 121.567 119.745 1.822 RESID 15 (E): HA 4.260 4.260 3.432 0.828 RESID 15 (E): C 181.428 181.428 177.628 3.800 RESID 15 (E): CA 60.579 60.579 58.059 2.520 RESID 15 (E): CB 28.158 28.158 28.833 -0.675 RESID 15 (E): H 8.331 8.331 8.207 0.124 RESID 16 (R): N 121.602 121.602 119.109 2.493 RESID 16 (R): HA 4.104 4.104 3.714 0.390 RESID 16 (R): C 179.418 179.418 178.820 0.598 RESID 16 (R): CA 56.877 56.877 58.809 -1.932 RESID 16 (R): CB 29.397 29.397 29.952 -0.555 RESID 16 (R): H 8.240 8.240 7.199 1.041 RESID 17 (L): N 119.769 119.769 120.208 -0.439 RESID 17 (L): HA 3.619 3.619 4.070 -0.451 RESID 17 (L): C 179.136 179.136 177.804 1.332 RESID 17 (L): CA 59.104 59.104 56.992 2.112 RESID 17 (L): CB 42.770 42.770 41.297 1.473 RESID 17 (L): H 8.134 8.134 8.543 -0.409 RESID 18 (E): N 115.547 115.547 118.448 -2.901 RESID 18 (E): HA 3.889 3.889 3.313 0.576 RESID 18 (E): C 179.643 179.643 178.225 1.418 RESID 18 (E): CA 59.929 59.929 59.465 0.464 RESID 18 (E): CB 29.170 29.170 28.824 0.346 RESID 18 (E): H 7.674 7.674 7.661 0.013 RESID 19 (E): N 119.211 119.211 118.506 0.705 RESID 19 (E): HA 4.047 4.047 4.008 0.039 RESID 19 (E): C 180.374 180.374 178.020 2.354 RESID 19 (E): CA 59.441 59.441 58.184 1.257 RESID 19 (E): CB 30.269 30.269 29.506 0.763 RESID 19 (E): H 7.782 7.782 7.398 0.384 RESID 20 (L): N 119.264 119.264 120.149 -0.885 RESID 20 (L): HA 3.761 3.761 3.939 -0.178 RESID 20 (L): C 181.666 181.666 178.802 2.864 RESID 20 (L): CA 57.862 57.862 57.683 0.179 RESID 20 (L): CB 42.111 42.111 42.062 0.049 RESID 20 (L): H 8.507 8.507 7.447 1.060 RESID 21 (I): N 117.879 117.879 117.383 0.496 RESID 21 (I): HA 3.697 3.697 3.846 -0.149 RESID 21 (I): C 181.696 181.696 176.927 4.769 RESID 21 (I): CA 65.174 65.174 62.333 2.841 RESID 21 (I): CB 38.420 38.420 37.826 0.594 RESID 21 (I): H 7.750 7.750 6.971 0.779 RESID 22 (E): N 116.656 116.656 119.858 -3.202 RESID 22 (E): HA 3.891 3.891 3.999 -0.108 RESID 22 (E): C 180.424 180.424 177.931 2.493 RESID 22 (E): CA 59.864 59.864 58.721 1.143 RESID 22 (E): CB 30.047 30.047 28.888 1.159 RESID 22 (E): H 8.203 8.203 7.456 0.747 RESID 23 (K): N 113.426 113.426 117.263 -3.837 RESID 23 (K): HA 4.392 4.392 4.122 0.270 RESID 23 (K): C 180.639 180.639 178.118 2.521 RESID 23 (K): CA 57.952 57.952 58.123 -0.171 RESID 23 (K): CB 34.655 34.655 32.359 2.296 RESID 23 (K): H 8.713 8.713 7.364 1.349 RESID 24 (E): N 115.943 115.943 117.144 -1.201 RESID 24 (E): HA 4.730 4.730 4.192 0.538 RESID 24 (E): C 177.407 177.407 177.479 -0.072 RESID 24 (E): CA 56.241 56.241 57.156 -0.915 RESID 24 (E): CB 30.664 30.664 30.481 0.183 RESID 24 (E): H 8.225 8.225 7.685 0.540 RESID 25 (M): N 115.075 115.075 117.362 -2.287 RESID 25 (M): HA 4.832 4.832 4.224 0.608 RESID 25 (M): C 177.286 177.286 176.819 0.467 RESID 25 (M): CA 55.022 55.022 55.283 -0.261 RESID 25 (M): CB 37.416 37.416 32.047 5.369 RESID 25 (M): H 6.860 6.860 7.559 -0.699 RESID 26 (Q): N 122.801 122.801 121.878 0.923 RESID 26 (Q): HA 4.345 4.345 4.346 -0.001 RESID 26 (Q): C 175.718 175.718 176.284 -0.566 RESID 26 (Q): CA 52.909 52.909 56.404 -3.495 RESID 26 (Q): CB 28.417 28.417 28.811 -0.395 RESID 26 (Q): H 9.264 9.264 8.180 1.084 RESID 27 (P): HA 3.915 3.915 4.311 -0.396 RESID 27 (P): C 177.450 177.450 175.800 1.650 RESID 27 (P): CA 64.908 64.908 64.771 0.137 RESID 27 (P): CB 31.265 31.265 32.268 -1.003 RESID 28 (N): N 118.995 118.995 114.132 4.863 RESID 28 (N): HA 4.475 4.475 5.215 -0.740 RESID 28 (N): C 179.421 179.421 174.175 5.246 RESID 28 (N): CA 55.368 55.368 52.497 2.871 RESID 28 (N): CB 38.967 38.967 39.711 -0.744 RESID 28 (N): H 8.458 8.458 8.197 0.261 RESID 29 (E): N 123.128 123.128 119.766 3.362 RESID 29 (E): HA 4.291 4.291 4.577 -0.286 RESID 29 (E): C 175.883 175.883 174.391 1.492 RESID 29 (E): CA 56.876 56.876 54.710 2.166 RESID 29 (E): CB 31.863 31.863 33.523 -1.660 RESID 29 (E): H 8.294 8.294 7.575 0.719 RESID 30 (V): N 123.635 123.635 120.747 2.888 RESID 30 (V): HA 5.293 5.293 4.645 0.648 RESID 30 (V): C 177.201 177.201 175.126 2.075 RESID 30 (V): CA 60.562 60.562 61.540 -0.978 RESID 30 (V): CB 33.419 33.419 34.205 -0.786 RESID 30 (V): H 8.067 8.067 8.469 -0.402 RESID 31 (A): N 127.391 127.391 130.058 -2.667 RESID 31 (A): HA 4.919 4.919 5.017 -0.098 RESID 31 (A): C 176.179 176.179 176.248 -0.069 RESID 31 (A): CA 51.470 51.470 49.876 1.594 RESID 31 (A): CB 24.772 24.772 21.376 3.396 RESID 31 (A): H 9.086 9.086 8.408 0.678 RESID 32 (I): N 118.468 118.468 126.018 -7.550 RESID 32 (I): HA 5.102 5.102 4.355 0.747 RESID 32 (I): C 176.300 176.300 174.802 1.498 RESID 32 (I): CA 59.604 59.604 60.985 -1.381 RESID 32 (I): CB 41.416 41.416 38.702 2.714 RESID 32 (I): H 8.175 8.175 7.976 0.199 RESID 33 (F): N 123.926 123.926 128.084 -4.158 RESID 33 (F): HA 5.407 5.407 5.498 -0.091 RESID 33 (F): C 176.695 176.695 176.087 0.608 RESID 33 (F): CA 56.627 56.627 55.089 1.538 RESID 33 (F): CB 41.583 41.583 39.167 2.416 RESID 33 (F): H 9.277 9.277 9.071 0.206 RESID 34 (M): N 120.519 120.519 124.655 -4.136 RESID 34 (M): HA 5.517 5.517 5.210 0.307 RESID 34 (M): C 177.123 177.123 175.278 1.845 RESID 34 (M): CA 53.515 53.515 55.881 -2.366 RESID 34 (M): CB 36.447 36.447 33.863 2.584 RESID 34 (M): H 8.606 8.606 8.967 -0.361 RESID 35 (F): N 118.119 118.119 121.210 -3.091 RESID 35 (F): HA 4.642 4.642 5.161 -0.519 RESID 35 (F): C 175.188 175.188 173.764 1.424 RESID 35 (F): CA 56.100 56.100 55.754 0.346 RESID 35 (F): CB 41.450 41.450 41.102 0.348 RESID 35 (F): H 8.832 8.832 8.935 -0.103 RESID 36 (E): N 120.598 120.598 122.630 -2.032 RESID 36 (E): HA 4.890 4.890 4.268 0.622 RESID 36 (E): C 179.258 179.258 175.700 3.558 RESID 36 (E): CA 57.184 57.184 56.178 1.006 RESID 36 (E): CB 30.844 30.844 29.919 0.925 RESID 36 (E): H 9.421 9.421 8.842 0.579 RESID 37 (V): N 122.817 122.817 120.072 2.745 RESID 37 (V): HA 4.230 4.230 4.175 0.055 RESID 37 (V): C 176.550 176.550 177.465 -0.915 RESID 37 (V): CA 65.923 65.923 62.498 3.425 RESID 37 (V): H 9.005 9.005 7.617 1.388 RESID 38 (G): N 109.660 109.660 111.169 -1.509 RESID 38 (G): C 173.860 173.860 174.616 -0.756 RESID 38 (G): CA 44.560 44.560 45.554 -0.994 RESID 38 (G): H 8.440 8.440 8.646 -0.206 RESID 39 (D): N 119.440 119.440 122.890 -3.450 RESID 39 (D): HA 4.910 4.910 4.593 0.317 RESID 39 (D): C 177.550 177.550 176.100 1.450 RESID 39 (D): CA 54.420 54.420 54.230 0.190 RESID 39 (D): CB 37.150 37.150 39.421 -2.271 RESID 39 (D): H 8.330 8.330 8.376 -0.046 RESID 40 (F): N 123.361 123.361 121.208 2.153 RESID 40 (F): HA 4.620 4.620 4.442 0.178 RESID 40 (F): CA 56.250 56.250 58.259 -2.009 RESID 40 (F): CB 36.150 36.150 38.879 -2.729 RESID 40 (F): H 7.949 7.949 7.772 0.177 RESID 41 (S): N 121.483 121.483 115.073 6.410 RESID 41 (S): HA 4.492 4.492 3.927 0.565 RESID 41 (S): C 174.554 174.554 175.366 -0.812 RESID 41 (S): CA 59.660 59.660 59.446 0.214 RESID 41 (S): CB 63.220 63.220 62.829 0.391 RESID 41 (S): H 8.519 8.519 7.651 0.868 RESID 42 (N): N 118.920 118.920 118.776 0.144 RESID 42 (N): HA 4.910 4.910 4.619 0.291 RESID 42 (N): CA 53.490 53.490 54.320 -0.830 RESID 42 (N): CB 38.120 38.120 38.521 -0.401 RESID 42 (N): H 8.330 8.330 8.039 0.291 RESID 43 (I): N 121.540 121.540 121.355 0.185 RESID 43 (I): HA 4.180 4.180 3.848 0.332 RESID 43 (I): CA 60.110 60.110 65.950 -5.840 RESID 43 (I): CB 38.440 38.440 35.090 3.350 RESID 43 (I): H 8.293 8.293 7.459 0.834 RESID 44 (P): HA 4.461 4.461 4.308 0.153 RESID 44 (P): C 176.465 176.465 178.632 -2.167 RESID 44 (P): CA 65.358 65.358 65.200 0.158 RESID 44 (P): CB 30.441 30.441 31.151 -0.710 RESID 45 (K): N 116.236 116.236 119.073 -2.837 RESID 45 (K): HA 4.128 4.128 4.042 0.086 RESID 45 (K): C 181.467 181.467 178.490 2.977 RESID 45 (K): CA 59.712 59.712 59.312 0.400 RESID 45 (K): CB 33.281 33.281 32.075 1.206 RESID 45 (K): H 7.270 7.270 7.860 -0.590 RESID 46 (S): N 116.059 116.059 115.619 0.440 RESID 46 (S): HA 4.080 4.080 4.235 -0.155 RESID 46 (S): C 177.432 177.432 176.243 1.189 RESID 46 (S): CA 63.202 63.202 60.853 2.349 RESID 46 (S): CB 62.118 62.118 62.999 -0.881 RESID 46 (S): H 8.293 8.293 7.621 0.672 RESID 47 (A): N 126.579 126.579 122.717 3.862 RESID 47 (A): HA 4.128 4.128 4.058 0.070 RESID 47 (A): C 181.528 181.528 178.686 2.842 RESID 47 (A): CA 55.704 55.704 54.638 1.066 RESID 47 (A): CB 18.326 18.326 18.133 0.194 RESID 47 (A): H 6.990 6.990 7.567 -0.577 RESID 48 (E): N 117.980 117.980 117.373 0.607 RESID 48 (E): HA 4.062 4.062 3.265 0.797 RESID 48 (E): C 180.822 180.822 177.658 3.164 RESID 48 (E): CA 59.100 59.100 57.696 1.404 RESID 48 (E): CB 29.770 29.770 29.337 0.433 RESID 48 (E): H 7.863 7.863 7.320 0.543 RESID 49 (F): N 122.179 122.179 118.405 3.774 RESID 49 (F): HA 4.117 4.117 4.134 -0.017 RESID 49 (F): C 179.580 179.580 177.056 2.524 RESID 49 (F): CA 57.813 57.813 60.629 -2.816 RESID 49 (F): CB 41.695 41.695 39.081 2.614 RESID 49 (F): H 8.341 8.341 7.583 0.758 RESID 50 (I): N 117.469 117.469 117.107 0.362 RESID 50 (I): HA 3.533 3.533 3.942 -0.409 RESID 50 (I): C 179.698 179.698 176.414 3.284 RESID 50 (I): CA 62.884 62.884 62.807 0.076 RESID 50 (I): CB 36.669 36.669 37.837 -1.168 RESID 50 (I): H 8.322 8.322 7.235 1.087 RESID 51 (Q): N 117.190 117.190 117.354 -0.164 RESID 51 (Q): HA 4.261 4.261 4.478 -0.217 RESID 51 (Q): C 182.627 182.627 176.202 6.425 RESID 51 (Q): CA 58.862 58.862 55.158 3.704 RESID 51 (Q): CB 28.451 28.451 32.061 -3.610 RESID 51 (Q): H 7.887 7.887 7.573 0.314 RESID 52 (S): N 117.670 117.670 119.865 -2.195 RESID 52 (S): HA 4.137 4.137 4.260 -0.123 RESID 52 (S): CA 61.401 61.401 61.127 0.274 RESID 52 (S): CB 62.615 62.615 63.474 -0.859 RESID 52 (S): H 8.556 8.556 8.731 -0.175 RESID 53 (K): N 119.008 119.008 121.433 -2.425 RESID 53 (K): HA 4.170 4.170 4.376 -0.206 RESID 53 (K): C 177.911 177.911 175.451 2.460 RESID 53 (K): CA 54.662 54.662 56.011 -1.349 RESID 53 (K): CB 32.652 32.652 33.753 -1.101 RESID 53 (K): H 7.064 7.064 7.645 -0.581 RESID 54 (G): N 105.188 105.188 111.107 -5.919 RESID 54 (G): C 175.528 175.528 173.678 1.850 RESID 54 (G): CA 45.118 45.118 45.616 -0.498 RESID 54 (G): H 7.548 7.548 8.502 -0.954 RESID 55 (H): N 118.294 118.294 121.938 -3.644 RESID 55 (H): HA 4.947 4.947 4.677 0.270 RESID 55 (H): C 175.240 175.240 174.249 0.991 RESID 55 (H): CA 54.847 54.847 55.448 -0.601 RESID 55 (H): CB 31.315 31.315 29.152 2.163 RESID 55 (H): H 6.998 6.998 8.101 -1.103 RESID 56 (E): N 118.205 118.205 125.868 -7.663 RESID 56 (E): HA 4.666 4.666 4.475 0.191 RESID 56 (E): C 176.766 176.766 174.993 1.773 RESID 56 (E): CA 55.162 55.162 54.923 0.239 RESID 56 (E): CB 33.110 33.110 32.266 0.844 RESID 56 (E): H 8.509 8.509 8.087 0.422 RESID 57 (L): N 127.769 127.769 127.236 0.533 RESID 57 (L): HA 4.786 4.786 4.693 0.093 RESID 57 (L): C 177.854 177.854 177.709 0.145 RESID 57 (L): CA 53.780 53.780 54.051 -0.272 RESID 57 (L): CB 42.676 42.676 40.500 2.176 RESID 57 (L): H 8.978 8.978 8.839 0.139 RESID 58 (L): N 128.364 128.364 125.844 2.520 RESID 58 (L): HA 4.402 4.402 4.007 0.395 RESID 58 (L): C 179.469 179.469 177.150 2.319 RESID 58 (L): CA 56.534 56.534 57.692 -1.158 RESID 58 (L): CB 42.371 42.371 42.471 -0.101 RESID 58 (L): H 9.128 9.128 8.182 0.946 RESID 59 (N): N 113.622 113.622 115.569 -1.947 RESID 59 (N): HA 4.918 4.918 4.876 0.042 RESID 59 (N): C 175.560 175.560 174.260 1.300 RESID 59 (N): CA 52.389 52.389 52.237 0.152 RESID 59 (N): CB 41.887 41.887 40.364 1.523 RESID 59 (N): H 7.574 7.574 8.065 -0.491 RESID 60 (S): N 118.134 118.134 120.077 -1.943 RESID 60 (S): HA 4.045 4.045 4.321 -0.276 RESID 60 (S): CA 56.925 56.925 58.386 -1.461 RESID 60 (S): CB 63.649 63.649 63.887 -0.238 RESID 60 (S): H 8.436 8.436 8.497 -0.061 RESID 61 (L): N 128.266 128.266 120.818 7.448 RESID 61 (L): HA 4.219 4.219 4.580 -0.361 RESID 61 (L): CA 55.106 55.106 55.407 -0.301 RESID 61 (L): CB 44.577 44.577 42.298 2.279 RESID 61 (L): H 8.725 8.725 8.239 0.486 RESID 62 (R): N 122.383 122.383 125.843 -3.460 RESID 62 (R): HA 4.312 4.312 4.232 0.080 RESID 62 (R): C 176.560 176.560 175.587 0.973 RESID 62 (R): CA 57.290 57.290 55.158 2.132 RESID 62 (R): CB 30.828 30.828 28.401 2.427 RESID 62 (R): H 7.303 7.303 9.066 -1.763 RESID 63 (F): N 120.560 120.560 122.427 -1.867 RESID 63 (F): HA 4.613 4.613 4.748 -0.135 RESID 63 (F): CA 61.377 61.377 57.620 3.757 RESID 63 (F): CB 39.908 39.908 39.455 0.453 RESID 63 (F): H 8.321 8.321 7.992 0.329 RESID 64 (N): N 117.616 117.616 114.752 2.864 RESID 64 (N): HA 4.377 4.377 4.397 -0.020 RESID 64 (N): C 176.642 176.642 175.269 1.373 RESID 64 (N): CA 53.465 53.465 55.651 -2.186 RESID 64 (N): CB 37.450 37.450 37.426 0.024 RESID 64 (N): H 8.101 8.101 9.149 -1.048 RESID 65 (Q): N 115.548 115.548 120.230 -4.682 RESID 65 (Q): HA 4.275 4.275 4.320 -0.045 RESID 65 (Q): C 178.411 178.411 175.649 2.762 RESID 65 (Q): CA 59.127 59.127 55.530 3.597 RESID 65 (Q): CB 28.650 28.650 29.718 -1.068 RESID 65 (Q): H 8.330 8.330 8.033 0.297 RESID 66 (A): N 120.802 120.802 122.355 -1.553 RESID 66 (A): HA 4.652 4.652 4.171 0.481 RESID 66 (A): C 178.893 178.893 176.824 2.069 RESID 66 (A): CA 52.751 52.751 52.557 0.194 RESID 66 (A): CB 21.705 21.705 19.451 2.254 RESID 66 (A): H 8.346 8.346 8.159 0.187 RESID 67 (D): N 118.909 118.909 117.706 1.203 RESID 67 (D): HA 4.612 4.612 4.382 0.230 RESID 67 (D): C 175.639 175.639 175.467 0.172 RESID 67 (D): CA 54.726 54.726 54.854 -0.128 RESID 67 (D): CB 45.152 45.152 40.559 4.593 RESID 67 (D): H 8.117 8.117 8.177 -0.060 RESID 68 (W): HA 4.477 4.477 4.787 -0.310 RESID 68 (W): CA 56.253 56.253 56.089 0.164 RESID 68 (W): CB 33.719 33.719 33.752 -0.032 RESID 68 (W): H 8.310 8.310 7.990 0.320 RESID 69 (T): N 114.495 114.495 111.564 2.931 RESID 69 (T): HA 5.605 5.605 4.827 0.778 RESID 69 (T): C 176.005 176.005 173.150 2.855 RESID 69 (T): CA 58.855 58.855 60.533 -1.678 RESID 69 (T): CB 72.755 72.755 70.743 2.012 RESID 69 (T): H 7.985 7.985 8.088 -0.103 RESID 70 (I): N 114.448 114.448 125.688 -11.240 RESID 70 (I): HA 5.384 5.384 4.707 0.677 RESID 70 (I): C 175.751 175.751 173.784 1.967 RESID 70 (I): CA 59.637 59.637 59.210 0.427 RESID 70 (I): CB 41.689 41.689 41.873 -0.185 RESID 70 (I): H 8.807 8.807 8.020 0.787 RESID 71 (V): N 124.084 124.084 126.400 -2.316 RESID 71 (V): HA 5.012 5.012 4.638 0.374 RESID 71 (V): C 177.625 177.625 174.595 3.030 RESID 71 (V): CA 61.647 61.647 60.783 0.864 RESID 71 (V): CB 32.482 32.482 32.806 -0.324 RESID 71 (V): H 8.500 8.500 8.459 0.041 RESID 72 (V): N 127.753 127.753 123.946 3.807 RESID 72 (V): HA 5.147 5.147 4.428 0.719 RESID 72 (V): C 175.444 175.444 175.078 0.366 RESID 72 (V): CA 60.252 60.252 60.583 -0.331 RESID 72 (V): CB 37.425 37.425 33.991 3.434 RESID 72 (V): H 9.280 9.280 8.251 1.029 RESID 73 (R): N 125.839 125.839 126.592 -0.753 RESID 73 (R): HA 5.458 5.458 5.252 0.206 RESID 73 (R): C 177.981 177.981 176.217 1.764 RESID 73 (R): CA 53.788 53.788 54.072 -0.284 RESID 73 (R): CB 33.855 33.855 30.923 2.932 RESID 73 (R): H 9.194 9.194 8.310 0.884 RESID 74 (K): N 129.522 129.522 125.324 4.198 RESID 74 (K): HA 4.323 4.323 4.117 0.206 RESID 74 (K): C 178.340 178.340 176.692 1.648 RESID 74 (K): CA 55.983 55.983 57.906 -1.923 RESID 74 (K): CB 33.103 33.103 33.319 -0.216 RESID 74 (K): H 10.930 10.930 8.435 2.495 RESID 75 (K): N 131.817 131.817 119.709 12.108 RESID 75 (K): HA 4.489 4.489 4.436 0.053 RESID 75 (K): CA 55.927 55.927 56.738 -0.811 RESID 75 (K): CB 29.730 29.730 33.365 -3.635 RESID 75 (K): H 10.873 10.873 8.555 2.318 N HA C CA CB H RESID 3 (R): 2.888 -0.019 2.505 -1.110 0.029 -0.014 RESID 4 (F): 3.079 -0.078 2.103 -0.391 -0.644 -0.537 RESID 5 (D): -5.128 -0.546 1.991 -0.346 0.112 0.425 RESID 6 (L): -1.935 -0.168 ----- 0.704 1.072 -0.260 RESID 7 (R): -0.036 0.080 2.125 -3.792 0.607 0.030 RESID 8 (P): ----- 0.039 2.136 1.738 -0.143 ----- RESID 9 (L): -7.234 -0.150 2.448 -0.061 -2.239 0.173 RESID 10 (K): -5.075 -0.529 3.058 2.556 0.536 0.109 RESID 11 (A): 0.854 0.547 0.812 0.436 0.792 -0.124 RESID 12 (G): -2.399 ----- 4.099 2.026 ----- -0.696 RESID 13 (I): 1.455 -0.206 0.007 -1.470 -2.107 0.832 RESID 14 (F): -0.714 -0.807 2.580 2.683 -0.282 -0.246 RESID 15 (E): 1.822 0.828 3.800 2.520 -0.675 0.124 RESID 16 (R): 2.493 0.390 0.598 -1.932 -0.555 1.041 RESID 17 (L): -0.439 -0.451 1.332 2.112 1.473 -0.409 RESID 18 (E): -2.901 0.576 1.418 0.464 0.346 0.013 RESID 19 (E): 0.705 0.039 2.354 1.257 0.763 0.384 RESID 20 (L): -0.885 -0.178 2.864 0.179 0.049 1.060 RESID 21 (I): 0.496 -0.149 4.769 2.841 0.594 0.779 RESID 22 (E): -3.202 -0.108 2.493 1.143 1.159 0.747 RESID 23 (K): -3.837 0.270 2.521 -0.171 2.296 1.349 RESID 24 (E): -1.201 0.538 -0.072 -0.915 0.183 0.540 RESID 25 (M): -2.287 0.608 0.467 -0.261 5.369 -0.699 RESID 26 (Q): 0.923 -0.001 -0.566 -3.495 -0.395 1.084 RESID 27 (P): ----- -0.396 1.650 0.137 -1.003 ----- RESID 28 (N): 4.863 -0.740 5.246 2.871 -0.744 0.261 RESID 29 (E): 3.362 -0.286 1.492 2.166 -1.660 0.719 RESID 30 (V): 2.888 0.648 2.075 -0.978 -0.786 -0.402 RESID 31 (A): -2.667 -0.098 -0.069 1.594 3.396 0.678 RESID 32 (I): -7.550 0.747 1.498 -1.381 2.714 0.199 RESID 33 (F): -4.158 -0.091 0.608 1.538 2.416 0.206 RESID 34 (M): -4.136 0.307 1.845 -2.366 2.584 -0.361 RESID 35 (F): -3.091 -0.519 1.424 0.346 0.348 -0.103 RESID 36 (E): -2.032 0.622 3.558 1.006 0.925 0.579 RESID 37 (V): 2.745 0.055 -0.915 3.425 ----- 1.388 RESID 38 (G): -1.509 ----- -0.756 -0.994 ----- -0.206 RESID 39 (D): -3.450 0.317 1.450 0.190 -2.271 -0.046 RESID 40 (F): 2.153 0.178 ----- -2.009 -2.729 0.177 RESID 41 (S): 6.410 0.565 -0.812 0.214 0.391 0.868 RESID 42 (N): 0.144 0.291 ----- -0.830 -0.401 0.291 RESID 43 (I): 0.185 0.332 ----- -5.840 3.350 0.834 RESID 44 (P): ----- 0.153 -2.167 0.158 -0.710 ----- RESID 45 (K): -2.837 0.086 2.977 0.400 1.206 -0.590 RESID 46 (S): 0.440 -0.155 1.189 2.349 -0.881 0.672 RESID 47 (A): 3.862 0.070 2.842 1.066 0.194 -0.577 RESID 48 (E): 0.607 0.797 3.164 1.404 0.433 0.543 RESID 49 (F): 3.774 -0.017 2.524 -2.816 2.614 0.758 RESID 50 (I): 0.362 -0.409 3.284 0.076 -1.168 1.087 RESID 51 (Q): -0.164 -0.217 6.425 3.704 -3.610 0.314 RESID 52 (S): -2.195 -0.123 ----- 0.274 -0.859 -0.175 RESID 53 (K): -2.425 -0.206 2.460 -1.349 -1.101 -0.581 RESID 54 (G): -5.919 ----- 1.850 -0.498 ----- -0.954 RESID 55 (H): -3.644 0.270 0.991 -0.601 2.163 -1.103 RESID 56 (E): -7.663 0.191 1.773 0.239 0.844 0.422 RESID 57 (L): 0.533 0.093 0.145 -0.272 2.176 0.139 RESID 58 (L): 2.520 0.395 2.319 -1.158 -0.101 0.946 RESID 59 (N): -1.947 0.042 1.300 0.152 1.523 -0.491 RESID 60 (S): -1.943 -0.276 ----- -1.461 -0.238 -0.061 RESID 61 (L): 7.448 -0.361 ----- -0.301 2.279 0.486 RESID 62 (R): -3.460 0.080 0.973 2.132 2.427 -1.763 RESID 63 (F): -1.867 -0.135 ----- 3.757 0.453 0.329 RESID 64 (N): 2.864 -0.020 1.373 -2.186 0.024 -1.048 RESID 65 (Q): -4.682 -0.045 2.762 3.597 -1.068 0.297 RESID 66 (A): -1.553 0.481 2.069 0.194 2.254 0.187 RESID 67 (D): 1.203 0.230 0.172 -0.128 4.593 -0.060 RESID 68 (W): ----- -0.310 ----- 0.164 -0.032 0.320 RESID 69 (T): 2.931 0.778 2.855 -1.678 2.012 -0.103 RESID 70 (I): -11.240 0.677 1.967 0.427 -0.185 0.787 RESID 71 (V): -2.316 0.374 3.030 0.864 -0.324 0.041 RESID 72 (V): 3.807 0.719 0.366 -0.331 3.434 1.029 RESID 73 (R): -0.753 0.206 1.764 -0.284 2.932 0.884 RESID 74 (K): 4.198 0.206 1.648 -1.923 -0.216 2.495 RESID 75 (K): 12.108 0.053 ----- -0.811 -3.635 2.318 DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 70 Average Difference: 0.419 +/- 3.885 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 76 Average Difference: -0.073 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 2.333 ppm Count: 64 Average Difference: -1.802 +/- 1.494 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 74 Average Difference: -0.173 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 1.813 ppm Count: 70 Average Difference: -0.479 +/- 1.761 ppm DATA CS_STAT_INFO HN RMS: 0.765 ppm Count: 71 Average Difference: -0.258 +/- 0.726 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 118.111 9.288 RESID 2 (K): HA 3.954 3.954 3.958 -0.004 RESID 2 (K): C 175.826 175.826 174.474 1.352 RESID 2 (K): CA 57.475 57.475 57.758 -0.283 RESID 2 (K): CB 34.009 34.009 30.810 3.199 RESID 2 (K): H 9.167 9.167 8.522 0.645 RESID 3 (R): N 121.207 121.207 116.481 4.726 RESID 3 (R): HA 4.797 4.797 4.822 -0.025 RESID 3 (R): C 176.719 176.719 174.575 2.144 RESID 3 (R): CA 54.082 54.082 54.944 -0.862 RESID 3 (R): CB 32.816 32.816 33.074 -0.258 RESID 3 (R): H 7.705 7.705 7.666 0.039 RESID 4 (F): N 124.380 124.380 121.127 3.253 RESID 4 (F): HA 4.729 4.729 4.858 -0.129 RESID 4 (F): C 176.180 176.180 173.916 2.264 RESID 4 (F): CA 56.584 56.584 57.241 -0.657 RESID 4 (F): CB 41.758 41.758 42.842 -1.083 RESID 4 (F): H 8.913 8.913 9.552 -0.639 RESID 5 (D): N 123.331 123.331 127.780 -4.449 RESID 5 (D): HA 4.390 4.390 4.849 -0.459 RESID 5 (D): C 177.524 177.524 175.579 1.945 RESID 5 (D): CA 53.344 53.344 54.358 -1.014 RESID 5 (D): CB 41.043 41.043 41.099 -0.056 RESID 5 (D): H 9.113 9.113 8.590 0.523 RESID 6 (L): N 122.540 122.540 125.661 -3.121 RESID 6 (L): HA 4.304 4.304 4.619 -0.315 RESID 6 (L): CA 55.260 55.260 54.426 0.834 RESID 6 (L): CB 42.680 42.680 42.416 0.264 RESID 6 (L): H 8.305 8.305 8.169 0.136 RESID 7 (R): N 121.715 121.715 122.299 -0.584 RESID 7 (R): HA 4.156 4.156 4.125 0.031 RESID 7 (R): C 177.664 177.664 175.647 2.017 RESID 7 (R): CA 56.463 56.463 59.951 -3.488 RESID 7 (R): CB 29.315 29.315 28.656 0.659 RESID 7 (R): H 8.293 8.293 8.404 -0.111 RESID 8 (P): HA 4.365 4.365 4.344 0.021 RESID 8 (P): C 178.886 178.886 176.486 2.400 RESID 8 (P): CA 65.193 65.193 63.337 1.855 RESID 8 (P): CB 31.566 31.566 31.683 -0.117 RESID 9 (L): N 114.107 114.107 121.652 -7.545 RESID 9 (L): HA 4.175 4.175 4.334 -0.159 RESID 9 (L): C 178.897 178.897 176.097 2.800 RESID 9 (L): CA 54.878 54.878 54.858 0.020 RESID 9 (L): CB 41.222 41.222 43.755 -2.533 RESID 9 (L): H 7.310 7.310 7.392 -0.082 RESID 10 (K): N 116.563 116.563 122.128 -5.565 RESID 10 (K): HA 3.823 3.823 4.287 -0.464 RESID 10 (K): C 178.805 178.805 175.818 2.987 RESID 10 (K): CA 57.693 57.693 55.215 2.478 RESID 10 (K): CB 34.124 34.124 33.595 0.529 RESID 10 (K): H 8.132 8.132 8.146 -0.014 RESID 11 (A): N 124.134 124.134 123.167 0.967 RESID 11 (A): HA 4.399 4.399 3.862 0.537 RESID 11 (A): C 178.877 178.877 177.977 0.900 RESID 11 (A): CA 53.292 53.292 52.998 0.294 RESID 11 (A): CB 19.310 19.310 18.574 0.736 RESID 11 (A): H 8.239 8.239 8.329 -0.090 RESID 12 (G): N 108.661 108.661 110.831 -2.170 RESID 12 (G): C 178.614 178.614 175.393 3.221 RESID 12 (G): CA 47.640 47.640 45.795 1.845 RESID 12 (G): H 8.186 8.186 9.029 -0.843 RESID 13 (I): N 123.465 123.465 124.172 -0.707 RESID 13 (I): HA 4.150 4.150 4.239 -0.089 RESID 13 (I): C 177.234 177.234 176.687 0.547 RESID 13 (I): CA 60.500 60.500 62.858 -2.358 RESID 13 (I): CB 36.970 36.970 38.571 -1.601 RESID 13 (I): H 8.309 8.309 7.335 0.975 RESID 14 (F): N 119.560 119.560 120.386 -0.826 RESID 14 (F): HA 3.354 3.354 4.143 -0.788 RESID 14 (F): C 179.301 179.301 176.437 2.864 RESID 14 (F): CA 63.883 63.883 60.566 3.317 RESID 14 (F): CB 37.608 37.608 38.019 -0.411 RESID 14 (F): H 7.801 7.801 7.950 -0.149 RESID 15 (E): N 121.567 121.567 119.641 1.926 RESID 15 (E): HA 4.260 4.260 3.524 0.736 RESID 15 (E): C 181.428 181.428 177.100 4.328 RESID 15 (E): CA 60.579 60.579 57.669 2.910 RESID 15 (E): CB 28.158 28.158 29.025 -0.867 RESID 15 (E): H 8.331 8.331 8.270 0.061 RESID 16 (R): N 121.602 121.602 119.430 2.172 RESID 16 (R): HA 4.104 4.104 3.797 0.307 RESID 16 (R): C 179.418 179.418 179.058 0.360 RESID 16 (R): CA 56.877 56.877 58.504 -1.627 RESID 16 (R): CB 29.397 29.397 30.110 -0.713 RESID 16 (R): H 8.240 8.240 7.128 1.112 RESID 17 (L): N 119.769 119.769 119.824 -0.055 RESID 17 (L): HA 3.619 3.619 4.083 -0.464 RESID 17 (L): C 179.136 179.136 177.858 1.278 RESID 17 (L): CA 59.104 59.104 56.636 2.468 RESID 17 (L): CB 42.770 42.770 41.358 1.412 RESID 17 (L): H 8.134 8.134 8.535 -0.401 RESID 18 (E): N 115.547 115.547 118.147 -2.600 RESID 18 (E): HA 3.889 3.889 3.346 0.543 RESID 18 (E): C 179.643 179.643 178.176 1.467 RESID 18 (E): CA 59.929 59.929 59.486 0.443 RESID 18 (E): CB 29.170 29.170 28.842 0.328 RESID 18 (E): H 7.674 7.674 7.851 -0.177 RESID 19 (E): N 119.211 119.211 118.576 0.635 RESID 19 (E): HA 4.047 4.047 4.046 0.001 RESID 19 (E): C 180.374 180.374 178.021 2.353 RESID 19 (E): CA 59.441 59.441 57.867 1.574 RESID 19 (E): CB 30.269 30.269 29.552 0.717 RESID 19 (E): H 7.782 7.782 7.347 0.435 RESID 20 (L): N 119.264 119.264 120.479 -1.215 RESID 20 (L): HA 3.761 3.761 3.954 -0.193 RESID 20 (L): C 181.666 181.666 178.796 2.870 RESID 20 (L): CA 57.862 57.862 57.755 0.107 RESID 20 (L): CB 42.111 42.111 42.078 0.034 RESID 20 (L): H 8.507 8.507 7.454 1.053 RESID 21 (I): N 117.879 117.879 118.310 -0.431 RESID 21 (I): HA 3.697 3.697 3.765 -0.068 RESID 21 (I): C 181.696 181.696 176.742 4.954 RESID 21 (I): CA 65.174 65.174 61.863 3.311 RESID 21 (I): CB 38.420 38.420 37.910 0.509 RESID 21 (I): H 7.750 7.750 7.086 0.664 RESID 22 (E): N 116.656 116.656 119.702 -3.046 RESID 22 (E): HA 3.891 3.891 3.963 -0.072 RESID 22 (E): C 180.424 180.424 177.845 2.579 RESID 22 (E): CA 59.864 59.864 59.405 0.459 RESID 22 (E): CB 30.047 30.047 29.341 0.706 RESID 22 (E): H 8.203 8.203 7.435 0.768 RESID 23 (K): N 113.426 113.426 116.331 -2.905 RESID 23 (K): HA 4.392 4.392 4.152 0.240 RESID 23 (K): C 180.639 180.639 177.688 2.951 RESID 23 (K): CA 57.952 57.952 57.955 -0.003 RESID 23 (K): CB 34.655 34.655 32.496 2.159 RESID 23 (K): H 8.713 8.713 7.435 1.278 RESID 24 (E): N 115.943 115.943 117.603 -1.660 RESID 24 (E): HA 4.730 4.730 4.216 0.514 RESID 24 (E): C 177.407 177.407 177.432 -0.025 RESID 24 (E): CA 56.241 56.241 57.058 -0.817 RESID 24 (E): CB 30.664 30.664 30.583 0.081 RESID 24 (E): H 8.225 8.225 7.632 0.593 RESID 25 (M): N 115.075 115.075 118.820 -3.745 RESID 25 (M): HA 4.832 4.832 4.349 0.483 RESID 25 (M): C 177.286 177.286 175.759 1.527 RESID 25 (M): CA 55.022 55.022 56.179 -1.157 RESID 25 (M): CB 37.416 37.416 33.139 4.277 RESID 25 (M): H 6.860 6.860 7.637 -0.777 RESID 26 (Q): N 122.801 122.801 120.030 2.771 RESID 26 (Q): HA 4.345 4.345 4.354 -0.009 RESID 26 (Q): C 175.718 175.718 175.651 0.067 RESID 26 (Q): CA 52.909 52.909 56.607 -3.698 RESID 26 (Q): CB 28.417 28.417 29.012 -0.595 RESID 26 (Q): H 9.264 9.264 8.387 0.877 RESID 27 (P): HA 3.915 3.915 4.337 -0.422 RESID 27 (P): C 177.450 177.450 176.082 1.368 RESID 27 (P): CA 64.908 64.908 64.773 0.135 RESID 27 (P): CB 31.265 31.265 32.189 -0.924 RESID 28 (N): N 118.995 118.995 113.425 5.570 RESID 28 (N): HA 4.475 4.475 5.098 -0.623 RESID 28 (N): C 179.421 179.421 174.234 5.187 RESID 28 (N): CA 55.368 55.368 52.455 2.913 RESID 28 (N): CB 38.967 38.967 40.138 -1.171 RESID 28 (N): H 8.458 8.458 8.103 0.355 RESID 29 (E): N 123.128 123.128 119.616 3.512 RESID 29 (E): HA 4.291 4.291 4.591 -0.300 RESID 29 (E): C 175.883 175.883 174.505 1.378 RESID 29 (E): CA 56.876 56.876 54.536 2.340 RESID 29 (E): CB 31.863 31.863 33.927 -2.064 RESID 29 (E): H 8.294 8.294 7.673 0.621 RESID 30 (V): N 123.635 123.635 119.935 3.700 RESID 30 (V): HA 5.293 5.293 4.765 0.528 RESID 30 (V): C 177.201 177.201 175.067 2.134 RESID 30 (V): CA 60.562 60.562 60.974 -0.412 RESID 30 (V): CB 33.419 33.419 34.251 -0.832 RESID 30 (V): H 8.067 8.067 8.509 -0.442 RESID 31 (A): N 127.391 127.391 129.882 -2.491 RESID 31 (A): HA 4.919 4.919 5.055 -0.136 RESID 31 (A): C 176.179 176.179 175.971 0.208 RESID 31 (A): CA 51.470 51.470 49.984 1.486 RESID 31 (A): CB 24.772 24.772 21.843 2.929 RESID 31 (A): H 9.086 9.086 8.404 0.682 RESID 32 (I): N 118.468 118.468 125.482 -7.014 RESID 32 (I): HA 5.102 5.102 4.486 0.616 RESID 32 (I): C 176.300 176.300 174.685 1.615 RESID 32 (I): CA 59.604 59.604 60.500 -0.896 RESID 32 (I): CB 41.416 41.416 38.985 2.431 RESID 32 (I): H 8.175 8.175 8.095 0.080 RESID 33 (F): N 123.926 123.926 127.370 -3.444 RESID 33 (F): HA 5.407 5.407 5.574 -0.167 RESID 33 (F): C 176.695 176.695 175.829 0.866 RESID 33 (F): CA 56.627 56.627 55.119 1.508 RESID 33 (F): CB 41.583 41.583 40.089 1.494 RESID 33 (F): H 9.277 9.277 8.817 0.460 RESID 34 (M): N 120.519 120.519 125.083 -4.564 RESID 34 (M): HA 5.517 5.517 5.435 0.082 RESID 34 (M): C 177.123 177.123 174.985 2.138 RESID 34 (M): CA 53.515 53.515 55.251 -1.736 RESID 34 (M): CB 36.447 36.447 34.917 1.530 RESID 34 (M): H 8.606 8.606 8.763 -0.157 RESID 35 (F): N 118.119 118.119 121.709 -3.590 RESID 35 (F): HA 4.642 4.642 5.252 -0.610 RESID 35 (F): C 175.188 175.188 174.218 0.970 RESID 35 (F): CA 56.100 56.100 55.666 0.434 RESID 35 (F): CB 41.450 41.450 40.772 0.678 RESID 35 (F): H 8.832 8.832 8.746 0.086 RESID 36 (E): N 120.598 120.598 123.577 -2.979 RESID 36 (E): HA 4.890 4.890 4.432 0.458 RESID 36 (E): C 179.258 179.258 175.377 3.881 RESID 36 (E): CA 57.184 57.184 55.564 1.620 RESID 36 (E): CB 30.844 30.844 30.190 0.654 RESID 36 (E): H 9.421 9.421 8.898 0.523 RESID 37 (V): N 122.817 122.817 120.141 2.676 RESID 37 (V): HA 4.230 4.230 4.174 0.056 RESID 37 (V): C 176.550 176.550 176.693 -0.143 RESID 37 (V): CA 65.923 65.923 62.102 3.821 RESID 37 (V): H 9.005 9.005 7.592 1.413 RESID 38 (G): N 109.660 109.660 110.334 -0.674 RESID 38 (G): C 173.860 173.860 173.706 0.154 RESID 38 (G): CA 44.560 44.560 45.583 -1.023 RESID 38 (G): H 8.440 8.440 8.520 -0.080 RESID 39 (D): N 119.440 119.440 121.533 -2.093 RESID 39 (D): HA 4.910 4.910 4.236 0.674 RESID 39 (D): C 177.550 177.550 175.186 2.364 RESID 39 (D): CA 54.420 54.420 53.968 0.452 RESID 39 (D): CB 37.150 37.150 39.153 -2.003 RESID 39 (D): H 8.330 8.330 8.138 0.192 RESID 40 (F): N 123.361 123.361 119.977 3.384 RESID 40 (F): HA 4.620 4.620 4.472 0.148 RESID 40 (F): CA 56.250 56.250 57.836 -1.586 RESID 40 (F): CB 36.150 36.150 38.790 -2.640 RESID 40 (F): H 7.949 7.949 6.546 1.403 RESID 41 (S): N 121.483 121.483 116.995 4.488 RESID 41 (S): HA 4.492 4.492 4.188 0.304 RESID 41 (S): C 174.554 174.554 175.707 -1.153 RESID 41 (S): CA 59.660 59.660 60.427 -0.767 RESID 41 (S): CB 63.220 63.220 62.952 0.268 RESID 41 (S): H 8.519 8.519 8.420 0.099 RESID 42 (N): N 118.920 118.920 118.840 0.080 RESID 42 (N): HA 4.910 4.910 4.682 0.228 RESID 42 (N): CA 53.490 53.490 54.895 -1.405 RESID 42 (N): CB 38.120 38.120 38.436 -0.316 RESID 42 (N): H 8.330 8.330 8.204 0.126 RESID 43 (I): N 121.540 121.540 121.155 0.385 RESID 43 (I): HA 4.180 4.180 3.814 0.366 RESID 43 (I): CA 60.110 60.110 66.081 -5.971 RESID 43 (I): CB 38.440 38.440 35.167 3.272 RESID 43 (I): H 8.293 8.293 7.151 1.142 RESID 44 (P): HA 4.461 4.461 4.336 0.125 RESID 44 (P): C 176.465 176.465 178.383 -1.918 RESID 44 (P): CA 65.358 65.358 64.902 0.456 RESID 44 (P): CB 30.441 30.441 30.987 -0.546 RESID 45 (K): N 116.236 116.236 119.148 -2.912 RESID 45 (K): HA 4.128 4.128 4.153 -0.025 RESID 45 (K): C 181.467 181.467 178.520 2.947 RESID 45 (K): CA 59.712 59.712 58.713 0.999 RESID 45 (K): CB 33.281 33.281 32.550 0.731 RESID 45 (K): H 7.270 7.270 7.937 -0.667 RESID 46 (S): N 116.059 116.059 115.967 0.092 RESID 46 (S): HA 4.080 4.080 4.254 -0.174 RESID 46 (S): C 177.432 177.432 176.846 0.586 RESID 46 (S): CA 63.202 63.202 61.115 2.087 RESID 46 (S): CB 62.118 62.118 62.896 -0.778 RESID 46 (S): H 8.293 8.293 7.645 0.648 RESID 47 (A): N 126.579 126.579 124.225 2.354 RESID 47 (A): HA 4.128 4.128 4.049 0.079 RESID 47 (A): C 181.528 181.528 178.104 3.424 RESID 47 (A): CA 55.704 55.704 54.586 1.118 RESID 47 (A): CB 18.326 18.326 18.225 0.101 RESID 47 (A): H 6.990 6.990 7.723 -0.733 RESID 48 (E): N 117.980 117.980 117.125 0.855 RESID 48 (E): HA 4.062 4.062 3.193 0.869 RESID 48 (E): C 180.822 180.822 177.297 3.525 RESID 48 (E): CA 59.100 59.100 57.316 1.784 RESID 48 (E): CB 29.770 29.770 29.498 0.272 RESID 48 (E): H 7.863 7.863 7.503 0.360 RESID 49 (F): N 122.179 122.179 117.824 4.355 RESID 49 (F): HA 4.117 4.117 4.173 -0.056 RESID 49 (F): C 179.580 179.580 177.008 2.572 RESID 49 (F): CA 57.813 57.813 60.589 -2.776 RESID 49 (F): CB 41.695 41.695 39.174 2.521 RESID 49 (F): H 8.341 8.341 7.755 0.586 RESID 50 (I): N 117.469 117.469 115.296 2.173 RESID 50 (I): HA 3.533 3.533 3.897 -0.364 RESID 50 (I): C 179.698 179.698 176.253 3.445 RESID 50 (I): CA 62.884 62.884 62.651 0.233 RESID 50 (I): CB 36.669 36.669 37.782 -1.113 RESID 50 (I): H 8.322 8.322 7.326 0.996 RESID 51 (Q): N 117.190 117.190 114.659 2.531 RESID 51 (Q): HA 4.261 4.261 4.500 -0.239 RESID 51 (Q): C 182.627 182.627 174.819 7.808 RESID 51 (Q): CA 58.862 58.862 55.435 3.427 RESID 51 (Q): CB 28.451 28.451 31.796 -3.345 RESID 51 (Q): H 7.887 7.887 7.388 0.499 RESID 52 (S): N 117.670 117.670 118.379 -0.709 RESID 52 (S): HA 4.137 4.137 4.261 -0.124 RESID 52 (S): CA 61.401 61.401 60.706 0.695 RESID 52 (S): CB 62.615 62.615 63.480 -0.865 RESID 52 (S): H 8.556 8.556 8.519 0.037 RESID 53 (K): N 119.008 119.008 118.936 0.072 RESID 53 (K): HA 4.170 4.170 4.486 -0.316 RESID 53 (K): C 177.911 177.911 175.580 2.331 RESID 53 (K): CA 54.662 54.662 56.054 -1.392 RESID 53 (K): CB 32.652 32.652 33.238 -0.586 RESID 53 (K): H 7.064 7.064 7.481 -0.417 RESID 54 (G): N 105.188 105.188 112.073 -6.885 RESID 54 (G): C 175.528 175.528 173.944 1.584 RESID 54 (G): CA 45.118 45.118 45.536 -0.418 RESID 54 (G): H 7.548 7.548 8.841 -1.293 RESID 55 (H): N 118.294 118.294 119.591 -1.297 RESID 55 (H): HA 4.947 4.947 5.088 -0.141 RESID 55 (H): C 175.240 175.240 173.714 1.526 RESID 55 (H): CA 54.847 54.847 53.834 1.013 RESID 55 (H): CB 31.315 31.315 30.450 0.865 RESID 55 (H): H 6.998 6.998 8.069 -1.071 RESID 56 (E): N 118.205 118.205 125.418 -7.213 RESID 56 (E): HA 4.666 4.666 4.473 0.193 RESID 56 (E): C 176.766 176.766 175.044 1.722 RESID 56 (E): CA 55.162 55.162 54.904 0.258 RESID 56 (E): CB 33.110 33.110 32.265 0.845 RESID 56 (E): H 8.509 8.509 8.131 0.378 RESID 57 (L): N 127.769 127.769 127.419 0.350 RESID 57 (L): HA 4.786 4.786 4.650 0.136 RESID 57 (L): C 177.854 177.854 177.788 0.066 RESID 57 (L): CA 53.780 53.780 54.041 -0.261 RESID 57 (L): CB 42.676 42.676 40.444 2.232 RESID 57 (L): H 8.978 8.978 8.799 0.179 RESID 58 (L): N 128.364 128.364 125.013 3.351 RESID 58 (L): HA 4.402 4.402 4.013 0.389 RESID 58 (L): C 179.469 179.469 177.241 2.228 RESID 58 (L): CA 56.534 56.534 57.572 -1.038 RESID 58 (L): CB 42.371 42.371 42.612 -0.242 RESID 58 (L): H 9.128 9.128 8.269 0.859 RESID 59 (N): N 113.622 113.622 115.052 -1.430 RESID 59 (N): HA 4.918 4.918 4.901 0.017 RESID 59 (N): C 175.560 175.560 173.972 1.588 RESID 59 (N): CA 52.389 52.389 52.200 0.189 RESID 59 (N): CB 41.887 41.887 40.242 1.645 RESID 59 (N): H 7.574 7.574 7.948 -0.374 RESID 60 (S): N 118.134 118.134 120.160 -2.026 RESID 60 (S): HA 4.045 4.045 4.310 -0.265 RESID 60 (S): CA 56.925 56.925 58.286 -1.361 RESID 60 (S): CB 63.649 63.649 64.055 -0.406 RESID 60 (S): H 8.436 8.436 8.476 -0.040 RESID 61 (L): N 128.266 128.266 121.682 6.584 RESID 61 (L): HA 4.219 4.219 4.535 -0.316 RESID 61 (L): CA 55.106 55.106 55.714 -0.608 RESID 61 (L): CB 44.577 44.577 42.377 2.200 RESID 61 (L): H 8.725 8.725 8.253 0.472 RESID 62 (R): N 122.383 122.383 125.403 -3.020 RESID 62 (R): HA 4.312 4.312 4.271 0.041 RESID 62 (R): C 176.560 176.560 176.127 0.433 RESID 62 (R): CA 57.290 57.290 54.327 2.963 RESID 62 (R): CB 30.828 30.828 27.793 3.035 RESID 62 (R): H 7.303 7.303 9.234 -1.931 RESID 63 (F): N 120.560 120.560 119.934 0.626 RESID 63 (F): HA 4.613 4.613 4.445 0.168 RESID 63 (F): CA 61.377 61.377 58.756 2.621 RESID 63 (F): CB 39.908 39.908 38.182 1.726 RESID 63 (F): H 8.321 8.321 8.083 0.238 RESID 64 (N): N 117.616 117.616 116.363 1.253 RESID 64 (N): HA 4.377 4.377 3.725 0.652 RESID 64 (N): C 176.642 176.642 175.422 1.220 RESID 64 (N): CA 53.465 53.465 54.561 -1.096 RESID 64 (N): CB 37.450 37.450 37.888 -0.438 RESID 64 (N): H 8.101 8.101 7.740 0.361 RESID 65 (Q): N 115.548 115.548 117.616 -2.068 RESID 65 (Q): HA 4.275 4.275 4.363 -0.088 RESID 65 (Q): C 178.411 178.411 174.902 3.509 RESID 65 (Q): CA 59.127 59.127 54.431 4.696 RESID 65 (Q): CB 28.650 28.650 31.413 -2.764 RESID 65 (Q): H 8.330 8.330 7.419 0.911 RESID 66 (A): N 120.802 120.802 122.445 -1.643 RESID 66 (A): HA 4.652 4.652 4.246 0.406 RESID 66 (A): C 178.893 178.893 176.993 1.900 RESID 66 (A): CA 52.751 52.751 52.321 0.430 RESID 66 (A): CB 21.705 21.705 19.314 2.392 RESID 66 (A): H 8.346 8.346 8.355 -0.009 RESID 67 (D): N 118.909 118.909 118.877 0.032 RESID 67 (D): HA 4.612 4.612 4.381 0.231 RESID 67 (D): C 175.639 175.639 175.490 0.149 RESID 67 (D): CA 54.726 54.726 54.914 -0.188 RESID 67 (D): CB 45.152 45.152 39.606 5.546 RESID 67 (D): H 8.117 8.117 8.331 -0.214 RESID 68 (W): HA 4.477 4.477 4.797 -0.320 RESID 68 (W): CA 56.253 56.253 55.760 0.493 RESID 68 (W): CB 33.719 33.719 33.285 0.434 RESID 68 (W): H 8.310 8.310 7.535 0.775 RESID 69 (T): N 114.495 114.495 110.926 3.569 RESID 69 (T): HA 5.605 5.605 4.923 0.682 RESID 69 (T): C 176.005 176.005 173.169 2.836 RESID 69 (T): CA 58.855 58.855 61.082 -2.227 RESID 69 (T): CB 72.755 72.755 70.646 2.109 RESID 69 (T): H 7.985 7.985 8.159 -0.174 RESID 70 (I): N 114.448 114.448 125.457 -11.009 RESID 70 (I): HA 5.384 5.384 4.749 0.635 RESID 70 (I): C 175.751 175.751 174.028 1.723 RESID 70 (I): CA 59.637 59.637 58.902 0.735 RESID 70 (I): CB 41.689 41.689 42.220 -0.531 RESID 70 (I): H 8.807 8.807 8.395 0.412 RESID 71 (V): N 124.084 124.084 126.601 -2.517 RESID 71 (V): HA 5.012 5.012 4.760 0.252 RESID 71 (V): C 177.625 177.625 174.647 2.978 RESID 71 (V): CA 61.647 61.647 60.795 0.852 RESID 71 (V): CB 32.482 32.482 32.686 -0.204 RESID 71 (V): H 8.500 8.500 8.459 0.041 RESID 72 (V): N 127.753 127.753 124.542 3.211 RESID 72 (V): HA 5.147 5.147 4.409 0.738 RESID 72 (V): C 175.444 175.444 174.962 0.482 RESID 72 (V): CA 60.252 60.252 60.653 -0.401 RESID 72 (V): CB 37.425 37.425 33.946 3.479 RESID 72 (V): H 9.280 9.280 8.431 0.849 RESID 73 (R): N 125.839 125.839 126.740 -0.901 RESID 73 (R): HA 5.458 5.458 5.230 0.228 RESID 73 (R): C 177.981 177.981 176.121 1.860 RESID 73 (R): CA 53.788 53.788 54.052 -0.264 RESID 73 (R): CB 33.855 33.855 30.708 3.147 RESID 73 (R): H 9.194 9.194 8.188 1.006 RESID 74 (K): N 129.522 129.522 125.642 3.880 RESID 74 (K): HA 4.323 4.323 4.295 0.028 RESID 74 (K): C 178.340 178.340 177.037 1.303 RESID 74 (K): CA 55.983 55.983 57.696 -1.713 RESID 74 (K): CB 33.103 33.103 33.369 -0.266 RESID 74 (K): H 10.930 10.930 8.393 2.537 RESID 75 (K): N 131.817 131.817 118.299 13.518 RESID 75 (K): HA 4.489 4.489 4.511 -0.022 RESID 75 (K): CA 55.927 55.927 56.828 -0.901 RESID 75 (K): CB 29.730 29.730 34.316 -4.586 RESID 75 (K): H 10.873 10.873 8.613 2.260 N HA C CA CB H RESID 3 (R): 4.726 -0.025 2.144 -0.862 -0.258 0.039 RESID 4 (F): 3.253 -0.129 2.264 -0.657 -1.083 -0.639 RESID 5 (D): -4.449 -0.459 1.945 -1.014 -0.056 0.523 RESID 6 (L): -3.121 -0.315 ----- 0.834 0.264 0.136 RESID 7 (R): -0.584 0.031 2.017 -3.488 0.659 -0.111 RESID 8 (P): ----- 0.021 2.400 1.855 -0.117 ----- RESID 9 (L): -7.545 -0.159 2.800 0.020 -2.533 -0.082 RESID 10 (K): -5.565 -0.464 2.987 2.478 0.529 -0.014 RESID 11 (A): 0.967 0.537 0.900 0.294 0.736 -0.090 RESID 12 (G): -2.170 ----- 3.221 1.845 ----- -0.843 RESID 13 (I): -0.707 -0.089 0.547 -2.358 -1.601 0.975 RESID 14 (F): -0.826 -0.788 2.864 3.317 -0.411 -0.149 RESID 15 (E): 1.926 0.736 4.328 2.910 -0.867 0.061 RESID 16 (R): 2.172 0.307 0.360 -1.627 -0.713 1.112 RESID 17 (L): -0.055 -0.464 1.278 2.468 1.412 -0.401 RESID 18 (E): -2.600 0.543 1.467 0.443 0.328 -0.177 RESID 19 (E): 0.635 0.001 2.353 1.574 0.717 0.435 RESID 20 (L): -1.215 -0.193 2.870 0.107 0.034 1.053 RESID 21 (I): -0.431 -0.068 4.954 3.311 0.509 0.664 RESID 22 (E): -3.046 -0.072 2.579 0.459 0.706 0.768 RESID 23 (K): -2.905 0.240 2.951 -0.003 2.159 1.278 RESID 24 (E): -1.660 0.514 -0.025 -0.817 0.081 0.593 RESID 25 (M): -3.745 0.483 1.527 -1.157 4.277 -0.777 RESID 26 (Q): 2.771 -0.009 0.067 -3.698 -0.595 0.877 RESID 27 (P): ----- -0.422 1.368 0.135 -0.924 ----- RESID 28 (N): 5.570 -0.623 5.187 2.913 -1.171 0.355 RESID 29 (E): 3.512 -0.300 1.378 2.340 -2.064 0.621 RESID 30 (V): 3.700 0.528 2.134 -0.412 -0.832 -0.442 RESID 31 (A): -2.491 -0.136 0.208 1.486 2.929 0.682 RESID 32 (I): -7.014 0.616 1.615 -0.896 2.431 0.080 RESID 33 (F): -3.444 -0.167 0.866 1.508 1.494 0.460 RESID 34 (M): -4.564 0.082 2.138 -1.736 1.530 -0.157 RESID 35 (F): -3.590 -0.610 0.970 0.434 0.678 0.086 RESID 36 (E): -2.979 0.458 3.881 1.620 0.654 0.523 RESID 37 (V): 2.676 0.056 -0.143 3.821 ----- 1.413 RESID 38 (G): -0.674 ----- 0.154 -1.023 ----- -0.080 RESID 39 (D): -2.093 0.674 2.364 0.452 -2.003 0.192 RESID 40 (F): 3.384 0.148 ----- -1.586 -2.640 1.403 RESID 41 (S): 4.488 0.304 -1.153 -0.767 0.268 0.099 RESID 42 (N): 0.080 0.228 ----- -1.405 -0.316 0.126 RESID 43 (I): 0.385 0.366 ----- -5.971 3.272 1.142 RESID 44 (P): ----- 0.125 -1.918 0.456 -0.546 ----- RESID 45 (K): -2.912 -0.025 2.947 0.999 0.731 -0.667 RESID 46 (S): 0.092 -0.174 0.586 2.087 -0.778 0.648 RESID 47 (A): 2.354 0.079 3.424 1.118 0.101 -0.733 RESID 48 (E): 0.855 0.869 3.525 1.784 0.272 0.360 RESID 49 (F): 4.355 -0.056 2.572 -2.776 2.521 0.586 RESID 50 (I): 2.173 -0.364 3.445 0.233 -1.113 0.996 RESID 51 (Q): 2.531 -0.239 7.808 3.427 -3.345 0.499 RESID 52 (S): -0.709 -0.124 ----- 0.695 -0.865 0.037 RESID 53 (K): 0.072 -0.316 2.331 -1.392 -0.586 -0.417 RESID 54 (G): -6.885 ----- 1.584 -0.418 ----- -1.293 RESID 55 (H): -1.297 -0.141 1.526 1.013 0.865 -1.071 RESID 56 (E): -7.213 0.193 1.722 0.258 0.845 0.378 RESID 57 (L): 0.350 0.136 0.066 -0.261 2.232 0.179 RESID 58 (L): 3.351 0.389 2.228 -1.038 -0.242 0.859 RESID 59 (N): -1.430 0.017 1.588 0.189 1.645 -0.374 RESID 60 (S): -2.026 -0.265 ----- -1.361 -0.406 -0.040 RESID 61 (L): 6.584 -0.316 ----- -0.608 2.200 0.472 RESID 62 (R): -3.020 0.041 0.433 2.963 3.035 -1.931 RESID 63 (F): 0.626 0.168 ----- 2.621 1.726 0.238 RESID 64 (N): 1.253 0.652 1.220 -1.096 -0.438 0.361 RESID 65 (Q): -2.068 -0.088 3.509 4.696 -2.764 0.911 RESID 66 (A): -1.643 0.406 1.900 0.430 2.392 -0.009 RESID 67 (D): 0.032 0.231 0.149 -0.188 5.546 -0.214 RESID 68 (W): ----- -0.320 ----- 0.493 0.434 0.775 RESID 69 (T): 3.569 0.682 2.836 -2.227 2.109 -0.174 RESID 70 (I): -11.009 0.635 1.723 0.735 -0.531 0.412 RESID 71 (V): -2.517 0.252 2.978 0.852 -0.204 0.041 RESID 72 (V): 3.211 0.738 0.482 -0.401 3.479 0.849 RESID 73 (R): -0.901 0.228 1.860 -0.264 3.147 1.006 RESID 74 (K): 3.880 0.028 1.303 -1.713 -0.266 2.537 RESID 75 (K): 13.518 -0.022 ----- -0.901 -4.586 2.260 DATA CS_STAT_INFO N RMS: 3.943 ppm Count: 70 Average Difference: 0.182 +/- 3.967 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 76 Average Difference: -0.077 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 2.457 ppm Count: 64 Average Difference: -1.921 +/- 1.544 ppm DATA CS_STAT_INFO CA RMS: 1.873 ppm Count: 74 Average Difference: -0.233 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 1.848 ppm Count: 70 Average Difference: -0.390 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 71 Average Difference: -0.280 +/- 0.734 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 122.073 5.326 RESID 2 (K): HA 3.954 3.954 4.704 -0.750 RESID 2 (K): C 175.826 175.826 175.163 0.663 RESID 2 (K): CA 57.475 57.475 55.769 1.706 RESID 2 (K): CB 34.009 34.009 33.085 0.924 RESID 2 (K): H 9.167 9.167 8.442 0.725 RESID 3 (R): N 121.207 121.207 118.315 2.892 RESID 3 (R): HA 4.797 4.797 4.720 0.077 RESID 3 (R): C 176.719 176.719 174.613 2.106 RESID 3 (R): CA 54.082 54.082 55.146 -1.064 RESID 3 (R): CB 32.816 32.816 33.019 -0.203 RESID 3 (R): H 7.705 7.705 7.645 0.060 RESID 4 (F): N 124.380 124.380 120.938 3.442 RESID 4 (F): HA 4.729 4.729 4.805 -0.076 RESID 4 (F): C 176.180 176.180 174.014 2.166 RESID 4 (F): CA 56.584 56.584 57.231 -0.647 RESID 4 (F): CB 41.758 41.758 42.588 -0.830 RESID 4 (F): H 8.913 8.913 9.516 -0.603 RESID 5 (D): N 123.331 123.331 128.130 -4.799 RESID 5 (D): HA 4.390 4.390 4.842 -0.452 RESID 5 (D): C 177.524 177.524 175.529 1.995 RESID 5 (D): CA 53.344 53.344 54.388 -1.044 RESID 5 (D): CB 41.043 41.043 40.868 0.175 RESID 5 (D): H 9.113 9.113 8.523 0.590 RESID 6 (L): N 122.540 122.540 125.449 -2.909 RESID 6 (L): HA 4.304 4.304 4.503 -0.199 RESID 6 (L): CA 55.260 55.260 53.756 1.504 RESID 6 (L): CB 42.680 42.680 41.995 0.685 RESID 6 (L): H 8.305 8.305 8.852 -0.547 RESID 7 (R): N 121.715 121.715 122.777 -1.062 RESID 7 (R): HA 4.156 4.156 4.182 -0.026 RESID 7 (R): C 177.664 177.664 175.678 1.986 RESID 7 (R): CA 56.463 56.463 60.226 -3.763 RESID 7 (R): CB 29.315 29.315 28.486 0.829 RESID 7 (R): H 8.293 8.293 8.155 0.138 RESID 8 (P): HA 4.365 4.365 4.364 0.001 RESID 8 (P): C 178.886 178.886 176.246 2.640 RESID 8 (P): CA 65.193 65.193 63.196 1.997 RESID 8 (P): CB 31.566 31.566 31.560 0.006 RESID 9 (L): N 114.107 114.107 121.873 -7.766 RESID 9 (L): HA 4.175 4.175 4.344 -0.169 RESID 9 (L): C 178.897 178.897 176.078 2.819 RESID 9 (L): CA 54.878 54.878 54.606 0.272 RESID 9 (L): CB 41.222 41.222 43.701 -2.479 RESID 9 (L): H 7.310 7.310 7.378 -0.068 RESID 10 (K): N 116.563 116.563 124.060 -7.497 RESID 10 (K): HA 3.823 3.823 4.209 -0.386 RESID 10 (K): C 178.805 178.805 175.789 3.016 RESID 10 (K): CA 57.693 57.693 55.827 1.866 RESID 10 (K): CB 34.124 34.124 33.370 0.754 RESID 10 (K): H 8.132 8.132 8.230 -0.098 RESID 11 (A): N 124.134 124.134 122.767 1.367 RESID 11 (A): HA 4.399 4.399 3.998 0.401 RESID 11 (A): C 178.877 178.877 178.660 0.217 RESID 11 (A): CA 53.292 53.292 53.144 0.148 RESID 11 (A): CB 19.310 19.310 18.225 1.085 RESID 11 (A): H 8.239 8.239 8.325 -0.086 RESID 12 (G): N 108.661 108.661 111.758 -3.097 RESID 12 (G): C 178.614 178.614 175.244 3.370 RESID 12 (G): CA 47.640 47.640 45.678 1.962 RESID 12 (G): H 8.186 8.186 8.945 -0.759 RESID 13 (I): N 123.465 123.465 124.097 -0.632 RESID 13 (I): HA 4.150 4.150 4.219 -0.069 RESID 13 (I): C 177.234 177.234 176.744 0.490 RESID 13 (I): CA 60.500 60.500 62.652 -2.152 RESID 13 (I): CB 36.970 36.970 38.535 -1.565 RESID 13 (I): H 8.309 8.309 7.379 0.930 RESID 14 (F): N 119.560 119.560 120.246 -0.686 RESID 14 (F): HA 3.354 3.354 4.167 -0.813 RESID 14 (F): C 179.301 179.301 176.744 2.557 RESID 14 (F): CA 63.883 63.883 61.338 2.545 RESID 14 (F): CB 37.608 37.608 37.906 -0.297 RESID 14 (F): H 7.801 7.801 7.990 -0.189 RESID 15 (E): N 121.567 121.567 119.223 2.344 RESID 15 (E): HA 4.260 4.260 3.407 0.853 RESID 15 (E): C 181.428 181.428 177.284 4.144 RESID 15 (E): CA 60.579 60.579 57.849 2.730 RESID 15 (E): CB 28.158 28.158 28.732 -0.574 RESID 15 (E): H 8.331 8.331 8.184 0.147 RESID 16 (R): N 121.602 121.602 119.164 2.438 RESID 16 (R): HA 4.104 4.104 3.775 0.329 RESID 16 (R): C 179.418 179.418 178.843 0.575 RESID 16 (R): CA 56.877 56.877 58.819 -1.942 RESID 16 (R): CB 29.397 29.397 30.084 -0.687 RESID 16 (R): H 8.240 8.240 7.378 0.862 RESID 17 (L): N 119.769 119.769 120.361 -0.592 RESID 17 (L): HA 3.619 3.619 4.090 -0.471 RESID 17 (L): C 179.136 179.136 177.872 1.264 RESID 17 (L): CA 59.104 59.104 56.595 2.509 RESID 17 (L): CB 42.770 42.770 41.312 1.458 RESID 17 (L): H 8.134 8.134 8.408 -0.274 RESID 18 (E): N 115.547 115.547 118.439 -2.892 RESID 18 (E): HA 3.889 3.889 3.349 0.540 RESID 18 (E): C 179.643 179.643 178.209 1.434 RESID 18 (E): CA 59.929 59.929 59.508 0.421 RESID 18 (E): CB 29.170 29.170 28.942 0.228 RESID 18 (E): H 7.674 7.674 7.604 0.070 RESID 19 (E): N 119.211 119.211 118.561 0.650 RESID 19 (E): HA 4.047 4.047 4.015 0.032 RESID 19 (E): C 180.374 180.374 178.100 2.274 RESID 19 (E): CA 59.441 59.441 58.066 1.375 RESID 19 (E): CB 30.269 30.269 29.484 0.785 RESID 19 (E): H 7.782 7.782 7.315 0.467 RESID 20 (L): N 119.264 119.264 120.265 -1.001 RESID 20 (L): HA 3.761 3.761 3.960 -0.199 RESID 20 (L): C 181.666 181.666 178.593 3.073 RESID 20 (L): CA 57.862 57.862 57.618 0.244 RESID 20 (L): CB 42.111 42.111 42.157 -0.046 RESID 20 (L): H 8.507 8.507 7.508 0.999 RESID 21 (I): N 117.879 117.879 117.777 0.102 RESID 21 (I): HA 3.697 3.697 3.799 -0.102 RESID 21 (I): C 181.696 181.696 176.914 4.782 RESID 21 (I): CA 65.174 65.174 61.800 3.374 RESID 21 (I): CB 38.420 38.420 37.834 0.586 RESID 21 (I): H 7.750 7.750 7.057 0.693 RESID 22 (E): N 116.656 116.656 120.103 -3.447 RESID 22 (E): HA 3.891 3.891 3.970 -0.079 RESID 22 (E): C 180.424 180.424 177.617 2.807 RESID 22 (E): CA 59.864 59.864 59.154 0.710 RESID 22 (E): CB 30.047 30.047 29.249 0.798 RESID 22 (E): H 8.203 8.203 7.586 0.617 RESID 23 (K): N 113.426 113.426 116.686 -3.260 RESID 23 (K): HA 4.392 4.392 4.110 0.282 RESID 23 (K): C 180.639 180.639 177.671 2.968 RESID 23 (K): CA 57.952 57.952 58.405 -0.453 RESID 23 (K): CB 34.655 34.655 32.452 2.204 RESID 23 (K): H 8.713 8.713 7.358 1.355 RESID 24 (E): N 115.943 115.943 117.358 -1.415 RESID 24 (E): HA 4.730 4.730 4.170 0.560 RESID 24 (E): C 177.407 177.407 177.395 0.012 RESID 24 (E): CA 56.241 56.241 57.305 -1.064 RESID 24 (E): CB 30.664 30.664 30.395 0.269 RESID 24 (E): H 8.225 8.225 7.727 0.498 RESID 25 (M): N 115.075 115.075 117.231 -2.156 RESID 25 (M): HA 4.832 4.832 4.202 0.630 RESID 25 (M): C 177.286 177.286 176.782 0.504 RESID 25 (M): CA 55.022 55.022 55.292 -0.270 RESID 25 (M): CB 37.416 37.416 31.871 5.545 RESID 25 (M): H 6.860 6.860 7.400 -0.540 RESID 26 (Q): N 122.801 122.801 122.138 0.663 RESID 26 (Q): HA 4.345 4.345 4.289 0.056 RESID 26 (Q): C 175.718 175.718 176.252 -0.534 RESID 26 (Q): CA 52.909 52.909 56.766 -3.857 RESID 26 (Q): CB 28.417 28.417 28.671 -0.254 RESID 26 (Q): H 9.264 9.264 8.197 1.067 RESID 27 (P): HA 3.915 3.915 4.320 -0.405 RESID 27 (P): C 177.450 177.450 175.914 1.536 RESID 27 (P): CA 64.908 64.908 64.760 0.148 RESID 27 (P): CB 31.265 31.265 32.147 -0.882 RESID 28 (N): N 118.995 118.995 113.533 5.462 RESID 28 (N): HA 4.475 4.475 5.221 -0.746 RESID 28 (N): C 179.421 179.421 174.066 5.355 RESID 28 (N): CA 55.368 55.368 52.675 2.693 RESID 28 (N): CB 38.967 38.967 40.133 -1.166 RESID 28 (N): H 8.458 8.458 8.198 0.260 RESID 29 (E): N 123.128 123.128 119.127 4.001 RESID 29 (E): HA 4.291 4.291 4.636 -0.345 RESID 29 (E): C 175.883 175.883 174.125 1.758 RESID 29 (E): CA 56.876 56.876 55.072 1.804 RESID 29 (E): CB 31.863 31.863 33.978 -2.115 RESID 29 (E): H 8.294 8.294 7.550 0.744 RESID 30 (V): N 123.635 123.635 120.766 2.869 RESID 30 (V): HA 5.293 5.293 4.582 0.711 RESID 30 (V): C 177.201 177.201 175.126 2.075 RESID 30 (V): CA 60.562 60.562 61.641 -1.079 RESID 30 (V): CB 33.419 33.419 34.081 -0.662 RESID 30 (V): H 8.067 8.067 8.464 -0.397 RESID 31 (A): N 127.391 127.391 129.781 -2.390 RESID 31 (A): HA 4.919 4.919 5.032 -0.113 RESID 31 (A): C 176.179 176.179 175.916 0.263 RESID 31 (A): CA 51.470 51.470 50.066 1.404 RESID 31 (A): CB 24.772 24.772 21.792 2.980 RESID 31 (A): H 9.086 9.086 8.325 0.761 RESID 32 (I): N 118.468 118.468 125.670 -7.202 RESID 32 (I): HA 5.102 5.102 4.434 0.668 RESID 32 (I): C 176.300 176.300 174.647 1.653 RESID 32 (I): CA 59.604 59.604 60.575 -0.971 RESID 32 (I): CB 41.416 41.416 39.067 2.349 RESID 32 (I): H 8.175 8.175 7.963 0.212 RESID 33 (F): N 123.926 123.926 127.635 -3.709 RESID 33 (F): HA 5.407 5.407 5.562 -0.155 RESID 33 (F): C 176.695 176.695 175.942 0.753 RESID 33 (F): CA 56.627 56.627 55.094 1.533 RESID 33 (F): CB 41.583 41.583 39.451 2.132 RESID 33 (F): H 9.277 9.277 8.705 0.572 RESID 34 (M): N 120.519 120.519 124.949 -4.430 RESID 34 (M): HA 5.517 5.517 5.400 0.117 RESID 34 (M): C 177.123 177.123 175.017 2.106 RESID 34 (M): CA 53.515 53.515 55.789 -2.274 RESID 34 (M): CB 36.447 36.447 34.697 1.750 RESID 34 (M): H 8.606 8.606 8.637 -0.031 RESID 35 (F): N 118.119 118.119 120.487 -2.368 RESID 35 (F): HA 4.642 4.642 5.187 -0.545 RESID 35 (F): C 175.188 175.188 174.050 1.138 RESID 35 (F): CA 56.100 56.100 55.508 0.592 RESID 35 (F): CB 41.450 41.450 41.139 0.311 RESID 35 (F): H 8.832 8.832 8.762 0.070 RESID 36 (E): N 120.598 120.598 122.831 -2.233 RESID 36 (E): HA 4.890 4.890 4.236 0.654 RESID 36 (E): C 179.258 179.258 175.285 3.973 RESID 36 (E): CA 57.184 57.184 55.894 1.290 RESID 36 (E): CB 30.844 30.844 29.816 1.028 RESID 36 (E): H 9.421 9.421 8.741 0.680 RESID 37 (V): N 122.817 122.817 116.819 5.998 RESID 37 (V): HA 4.230 4.230 4.255 -0.025 RESID 37 (V): C 176.550 176.550 175.360 1.190 RESID 37 (V): CA 65.923 65.923 60.595 5.328 RESID 37 (V): H 9.005 9.005 7.277 1.728 RESID 38 (G): N 109.660 109.660 107.830 1.830 RESID 38 (G): C 173.860 173.860 173.549 0.311 RESID 38 (G): CA 44.560 44.560 45.325 -0.764 RESID 38 (G): H 8.440 8.440 8.138 0.302 RESID 39 (D): N 119.440 119.440 119.791 -0.351 RESID 39 (D): HA 4.910 4.910 4.968 -0.058 RESID 39 (D): C 177.550 177.550 177.417 0.133 RESID 39 (D): CA 54.420 54.420 52.286 2.134 RESID 39 (D): CB 37.150 37.150 42.884 -5.734 RESID 39 (D): H 8.330 8.330 8.181 0.149 RESID 40 (F): N 123.361 123.361 118.324 5.037 RESID 40 (F): HA 4.620 4.620 4.564 0.056 RESID 40 (F): CA 56.250 56.250 59.498 -3.248 RESID 40 (F): CB 36.150 36.150 38.814 -2.664 RESID 40 (F): H 7.949 7.949 8.447 -0.498 RESID 41 (S): N 121.483 121.483 114.588 6.895 RESID 41 (S): HA 4.492 4.492 4.014 0.478 RESID 41 (S): C 174.554 174.554 175.729 -1.175 RESID 41 (S): CA 59.660 59.660 59.303 0.357 RESID 41 (S): CB 63.220 63.220 62.323 0.897 RESID 41 (S): H 8.519 8.519 7.589 0.930 RESID 42 (N): N 118.920 118.920 118.756 0.164 RESID 42 (N): HA 4.910 4.910 4.656 0.254 RESID 42 (N): CA 53.490 53.490 55.268 -1.778 RESID 42 (N): CB 38.120 38.120 38.906 -0.786 RESID 42 (N): H 8.330 8.330 7.288 1.042 RESID 43 (I): N 121.540 121.540 121.183 0.357 RESID 43 (I): HA 4.180 4.180 3.838 0.342 RESID 43 (I): CA 60.110 60.110 65.828 -5.718 RESID 43 (I): CB 38.440 38.440 35.233 3.207 RESID 43 (I): H 8.293 8.293 7.153 1.140 RESID 44 (P): HA 4.461 4.461 4.306 0.155 RESID 44 (P): C 176.465 176.465 178.687 -2.222 RESID 44 (P): CA 65.358 65.358 65.407 -0.049 RESID 44 (P): CB 30.441 30.441 31.129 -0.688 RESID 45 (K): N 116.236 116.236 117.812 -1.576 RESID 45 (K): HA 4.128 4.128 4.018 0.110 RESID 45 (K): C 181.467 181.467 178.342 3.125 RESID 45 (K): CA 59.712 59.712 59.398 0.314 RESID 45 (K): CB 33.281 33.281 32.097 1.184 RESID 45 (K): H 7.270 7.270 7.928 -0.658 RESID 46 (S): N 116.059 116.059 114.953 1.106 RESID 46 (S): HA 4.080 4.080 4.258 -0.178 RESID 46 (S): C 177.432 177.432 176.710 0.722 RESID 46 (S): CA 63.202 63.202 60.733 2.469 RESID 46 (S): CB 62.118 62.118 63.067 -0.949 RESID 46 (S): H 8.293 8.293 7.513 0.780 RESID 47 (A): N 126.579 126.579 124.687 1.892 RESID 47 (A): HA 4.128 4.128 4.252 -0.124 RESID 47 (A): C 181.528 181.528 178.428 3.100 RESID 47 (A): CA 55.704 55.704 54.380 1.324 RESID 47 (A): CB 18.326 18.326 18.206 0.120 RESID 47 (A): H 6.990 6.990 7.702 -0.712 RESID 48 (E): N 117.980 117.980 117.870 0.110 RESID 48 (E): HA 4.062 4.062 3.429 0.633 RESID 48 (E): C 180.822 180.822 178.486 2.336 RESID 48 (E): CA 59.100 59.100 57.801 1.299 RESID 48 (E): CB 29.770 29.770 29.365 0.405 RESID 48 (E): H 7.863 7.863 7.615 0.248 RESID 49 (F): N 122.179 122.179 118.617 3.562 RESID 49 (F): HA 4.117 4.117 4.154 -0.037 RESID 49 (F): C 179.580 179.580 177.071 2.509 RESID 49 (F): CA 57.813 57.813 60.654 -2.841 RESID 49 (F): CB 41.695 41.695 39.036 2.659 RESID 49 (F): H 8.341 8.341 7.580 0.761 RESID 50 (I): N 117.469 117.469 115.332 2.137 RESID 50 (I): HA 3.533 3.533 3.964 -0.431 RESID 50 (I): C 179.698 179.698 176.094 3.604 RESID 50 (I): CA 62.884 62.884 62.108 0.776 RESID 50 (I): CB 36.669 36.669 37.765 -1.096 RESID 50 (I): H 8.322 8.322 7.310 1.012 RESID 51 (Q): N 117.190 117.190 114.993 2.197 RESID 51 (Q): HA 4.261 4.261 4.427 -0.166 RESID 51 (Q): C 182.627 182.627 174.995 7.632 RESID 51 (Q): CA 58.862 58.862 55.647 3.215 RESID 51 (Q): CB 28.451 28.451 31.691 -3.240 RESID 51 (Q): H 7.887 7.887 7.189 0.698 RESID 52 (S): N 117.670 117.670 117.333 0.337 RESID 52 (S): HA 4.137 4.137 4.253 -0.116 RESID 52 (S): CA 61.401 61.401 60.961 0.440 RESID 52 (S): CB 62.615 62.615 63.398 -0.783 RESID 52 (S): H 8.556 8.556 8.663 -0.107 RESID 53 (K): N 119.008 119.008 120.792 -1.784 RESID 53 (K): HA 4.170 4.170 4.314 -0.144 RESID 53 (K): C 177.911 177.911 175.632 2.279 RESID 53 (K): CA 54.662 54.662 56.096 -1.433 RESID 53 (K): CB 32.652 32.652 33.654 -1.002 RESID 53 (K): H 7.064 7.064 7.486 -0.422 RESID 54 (G): N 105.188 105.188 111.420 -6.232 RESID 54 (G): C 175.528 175.528 173.581 1.947 RESID 54 (G): CA 45.118 45.118 45.042 0.076 RESID 54 (G): H 7.548 7.548 8.627 -1.079 RESID 55 (H): N 118.294 118.294 119.531 -1.237 RESID 55 (H): HA 4.947 4.947 5.074 -0.127 RESID 55 (H): C 175.240 175.240 173.687 1.553 RESID 55 (H): CA 54.847 54.847 53.782 1.065 RESID 55 (H): CB 31.315 31.315 30.126 1.189 RESID 55 (H): H 6.998 6.998 7.973 -0.975 RESID 56 (E): N 118.205 118.205 125.336 -7.131 RESID 56 (E): HA 4.666 4.666 4.510 0.156 RESID 56 (E): C 176.766 176.766 174.944 1.822 RESID 56 (E): CA 55.162 55.162 54.725 0.437 RESID 56 (E): CB 33.110 33.110 32.215 0.895 RESID 56 (E): H 8.509 8.509 8.126 0.384 RESID 57 (L): N 127.769 127.769 127.089 0.680 RESID 57 (L): HA 4.786 4.786 4.722 0.064 RESID 57 (L): C 177.854 177.854 177.380 0.474 RESID 57 (L): CA 53.780 53.780 53.963 -0.183 RESID 57 (L): CB 42.676 42.676 40.339 2.337 RESID 57 (L): H 8.978 8.978 8.899 0.079 RESID 58 (L): N 128.364 128.364 125.852 2.512 RESID 58 (L): HA 4.402 4.402 4.115 0.287 RESID 58 (L): C 179.469 179.469 177.303 2.166 RESID 58 (L): CA 56.534 56.534 57.897 -1.363 RESID 58 (L): CB 42.371 42.371 42.848 -0.477 RESID 58 (L): H 9.128 9.128 8.195 0.933 RESID 59 (N): N 113.622 113.622 115.848 -2.226 RESID 59 (N): HA 4.918 4.918 4.841 0.077 RESID 59 (N): C 175.560 175.560 174.052 1.508 RESID 59 (N): CA 52.389 52.389 52.072 0.317 RESID 59 (N): CB 41.887 41.887 39.436 2.451 RESID 59 (N): H 7.574 7.574 7.870 -0.296 RESID 60 (S): N 118.134 118.134 120.921 -2.787 RESID 60 (S): HA 4.045 4.045 4.360 -0.315 RESID 60 (S): CA 56.925 56.925 58.283 -1.358 RESID 60 (S): CB 63.649 63.649 63.908 -0.259 RESID 60 (S): H 8.436 8.436 8.556 -0.120 RESID 61 (L): N 128.266 128.266 121.168 7.098 RESID 61 (L): HA 4.219 4.219 4.619 -0.400 RESID 61 (L): CA 55.106 55.106 55.555 -0.449 RESID 61 (L): CB 44.577 44.577 42.601 1.976 RESID 61 (L): H 8.725 8.725 8.206 0.519 RESID 62 (R): N 122.383 122.383 124.646 -2.263 RESID 62 (R): HA 4.312 4.312 4.298 0.014 RESID 62 (R): C 176.560 176.560 176.390 0.170 RESID 62 (R): CA 57.290 57.290 54.100 3.190 RESID 62 (R): CB 30.828 30.828 27.420 3.408 RESID 62 (R): H 7.303 7.303 8.953 -1.650 RESID 63 (F): N 120.560 120.560 121.856 -1.296 RESID 63 (F): HA 4.613 4.613 4.324 0.289 RESID 63 (F): CA 61.377 61.377 59.486 1.891 RESID 63 (F): CB 39.908 39.908 38.382 1.526 RESID 63 (F): H 8.321 8.321 8.073 0.248 RESID 64 (N): N 117.616 117.616 116.922 0.694 RESID 64 (N): HA 4.377 4.377 3.877 0.500 RESID 64 (N): C 176.642 176.642 175.291 1.351 RESID 64 (N): CA 53.465 53.465 53.946 -0.481 RESID 64 (N): CB 37.450 37.450 37.885 -0.435 RESID 64 (N): H 8.101 8.101 7.875 0.226 RESID 65 (Q): N 115.548 115.548 118.013 -2.465 RESID 65 (Q): HA 4.275 4.275 4.338 -0.063 RESID 65 (Q): C 178.411 178.411 174.659 3.752 RESID 65 (Q): CA 59.127 59.127 54.788 4.340 RESID 65 (Q): CB 28.650 28.650 31.035 -2.385 RESID 65 (Q): H 8.330 8.330 7.514 0.816 RESID 66 (A): N 120.802 120.802 122.083 -1.281 RESID 66 (A): HA 4.652 4.652 4.278 0.374 RESID 66 (A): C 178.893 178.893 176.962 1.931 RESID 66 (A): CA 52.751 52.751 51.791 0.960 RESID 66 (A): CB 21.705 21.705 19.662 2.043 RESID 66 (A): H 8.346 8.346 8.215 0.131 RESID 67 (D): N 118.909 118.909 119.620 -0.711 RESID 67 (D): HA 4.612 4.612 4.414 0.198 RESID 67 (D): C 175.639 175.639 175.629 0.010 RESID 67 (D): CA 54.726 54.726 54.780 -0.054 RESID 67 (D): CB 45.152 45.152 39.120 6.032 RESID 67 (D): H 8.117 8.117 8.473 -0.356 RESID 68 (W): HA 4.477 4.477 4.905 -0.428 RESID 68 (W): CA 56.253 56.253 56.193 0.060 RESID 68 (W): CB 33.719 33.719 33.151 0.568 RESID 68 (W): H 8.310 8.310 7.450 0.860 RESID 69 (T): N 114.495 114.495 111.456 3.039 RESID 69 (T): HA 5.605 5.605 4.641 0.964 RESID 69 (T): C 176.005 176.005 173.133 2.872 RESID 69 (T): CA 58.855 58.855 60.813 -1.958 RESID 69 (T): CB 72.755 72.755 70.975 1.780 RESID 69 (T): H 7.985 7.985 8.114 -0.129 RESID 70 (I): N 114.448 114.448 127.212 -12.764 RESID 70 (I): HA 5.384 5.384 4.651 0.733 RESID 70 (I): C 175.751 175.751 174.010 1.741 RESID 70 (I): CA 59.637 59.637 58.849 0.788 RESID 70 (I): CB 41.689 41.689 41.187 0.502 RESID 70 (I): H 8.807 8.807 8.225 0.582 RESID 71 (V): N 124.084 124.084 130.262 -6.178 RESID 71 (V): HA 5.012 5.012 4.403 0.609 RESID 71 (V): C 177.625 177.625 175.026 2.599 RESID 71 (V): CA 61.647 61.647 61.036 0.611 RESID 71 (V): CB 32.482 32.482 31.394 1.088 RESID 71 (V): H 8.500 8.500 8.383 0.117 RESID 72 (V): N 127.753 127.753 126.892 0.861 RESID 72 (V): HA 5.147 5.147 4.525 0.622 RESID 72 (V): C 175.444 175.444 174.938 0.506 RESID 72 (V): CA 60.252 60.252 60.676 -0.424 RESID 72 (V): CB 37.425 37.425 33.391 4.034 RESID 72 (V): H 9.280 9.280 8.600 0.680 RESID 73 (R): N 125.839 125.839 126.673 -0.834 RESID 73 (R): HA 5.458 5.458 5.274 0.184 RESID 73 (R): C 177.981 177.981 176.277 1.704 RESID 73 (R): CA 53.788 53.788 53.890 -0.102 RESID 73 (R): CB 33.855 33.855 31.005 2.850 RESID 73 (R): H 9.194 9.194 8.414 0.780 RESID 74 (K): N 129.522 129.522 125.480 4.042 RESID 74 (K): HA 4.323 4.323 4.140 0.183 RESID 74 (K): C 178.340 178.340 176.786 1.554 RESID 74 (K): CA 55.983 55.983 58.081 -2.098 RESID 74 (K): CB 33.103 33.103 33.240 -0.137 RESID 74 (K): H 10.930 10.930 8.323 2.607 RESID 75 (K): N 131.817 131.817 118.818 12.999 RESID 75 (K): HA 4.489 4.489 4.512 -0.023 RESID 75 (K): CA 55.927 55.927 56.684 -0.757 RESID 75 (K): CB 29.730 29.730 33.608 -3.878 RESID 75 (K): H 10.873 10.873 8.542 2.331 N HA C CA CB H RESID 3 (R): 2.892 0.077 2.106 -1.064 -0.203 0.060 RESID 4 (F): 3.442 -0.076 2.166 -0.647 -0.830 -0.603 RESID 5 (D): -4.799 -0.452 1.995 -1.044 0.175 0.590 RESID 6 (L): -2.909 -0.199 ----- 1.504 0.685 -0.547 RESID 7 (R): -1.062 -0.026 1.986 -3.763 0.829 0.138 RESID 8 (P): ----- 0.001 2.640 1.997 0.006 ----- RESID 9 (L): -7.766 -0.169 2.819 0.272 -2.479 -0.068 RESID 10 (K): -7.497 -0.386 3.016 1.866 0.754 -0.098 RESID 11 (A): 1.367 0.401 0.217 0.148 1.085 -0.086 RESID 12 (G): -3.097 ----- 3.370 1.962 ----- -0.759 RESID 13 (I): -0.632 -0.069 0.490 -2.152 -1.565 0.930 RESID 14 (F): -0.686 -0.813 2.557 2.545 -0.297 -0.189 RESID 15 (E): 2.344 0.853 4.144 2.730 -0.574 0.147 RESID 16 (R): 2.438 0.329 0.575 -1.942 -0.687 0.862 RESID 17 (L): -0.592 -0.471 1.264 2.509 1.458 -0.274 RESID 18 (E): -2.892 0.540 1.434 0.421 0.228 0.070 RESID 19 (E): 0.650 0.032 2.274 1.375 0.785 0.467 RESID 20 (L): -1.001 -0.199 3.073 0.244 -0.046 0.999 RESID 21 (I): 0.102 -0.102 4.782 3.374 0.586 0.693 RESID 22 (E): -3.447 -0.079 2.807 0.710 0.798 0.617 RESID 23 (K): -3.260 0.282 2.968 -0.453 2.204 1.355 RESID 24 (E): -1.415 0.560 0.012 -1.064 0.269 0.498 RESID 25 (M): -2.156 0.630 0.504 -0.270 5.545 -0.540 RESID 26 (Q): 0.663 0.056 -0.534 -3.857 -0.254 1.067 RESID 27 (P): ----- -0.405 1.536 0.148 -0.882 ----- RESID 28 (N): 5.462 -0.746 5.355 2.693 -1.166 0.260 RESID 29 (E): 4.001 -0.345 1.758 1.804 -2.115 0.744 RESID 30 (V): 2.869 0.711 2.075 -1.079 -0.662 -0.397 RESID 31 (A): -2.390 -0.113 0.263 1.404 2.980 0.761 RESID 32 (I): -7.202 0.668 1.653 -0.971 2.349 0.212 RESID 33 (F): -3.709 -0.155 0.753 1.533 2.132 0.572 RESID 34 (M): -4.430 0.117 2.106 -2.274 1.750 -0.031 RESID 35 (F): -2.368 -0.545 1.138 0.592 0.311 0.070 RESID 36 (E): -2.233 0.654 3.973 1.290 1.028 0.680 RESID 37 (V): 5.998 -0.025 1.190 5.328 ----- 1.728 RESID 38 (G): 1.830 ----- 0.311 -0.764 ----- 0.302 RESID 39 (D): -0.351 -0.058 0.133 2.134 -5.734 0.149 RESID 40 (F): 5.037 0.056 ----- -3.248 -2.664 -0.498 RESID 41 (S): 6.895 0.478 -1.175 0.357 0.897 0.930 RESID 42 (N): 0.164 0.254 ----- -1.778 -0.786 1.042 RESID 43 (I): 0.357 0.342 ----- -5.718 3.207 1.140 RESID 44 (P): ----- 0.155 -2.222 -0.049 -0.688 ----- RESID 45 (K): -1.576 0.110 3.125 0.314 1.184 -0.658 RESID 46 (S): 1.106 -0.178 0.722 2.469 -0.949 0.780 RESID 47 (A): 1.892 -0.124 3.100 1.324 0.120 -0.712 RESID 48 (E): 0.110 0.633 2.336 1.299 0.405 0.248 RESID 49 (F): 3.562 -0.037 2.509 -2.841 2.659 0.761 RESID 50 (I): 2.137 -0.431 3.604 0.776 -1.096 1.012 RESID 51 (Q): 2.197 -0.166 7.632 3.215 -3.240 0.698 RESID 52 (S): 0.337 -0.116 ----- 0.440 -0.783 -0.107 RESID 53 (K): -1.784 -0.144 2.279 -1.433 -1.002 -0.422 RESID 54 (G): -6.232 ----- 1.947 0.076 ----- -1.079 RESID 55 (H): -1.237 -0.127 1.553 1.065 1.189 -0.975 RESID 56 (E): -7.131 0.156 1.822 0.437 0.895 0.384 RESID 57 (L): 0.680 0.064 0.474 -0.183 2.337 0.079 RESID 58 (L): 2.512 0.287 2.166 -1.363 -0.477 0.933 RESID 59 (N): -2.226 0.077 1.508 0.317 2.451 -0.296 RESID 60 (S): -2.787 -0.315 ----- -1.358 -0.259 -0.120 RESID 61 (L): 7.098 -0.400 ----- -0.449 1.976 0.519 RESID 62 (R): -2.263 0.014 0.170 3.190 3.408 -1.650 RESID 63 (F): -1.296 0.289 ----- 1.891 1.526 0.248 RESID 64 (N): 0.694 0.500 1.351 -0.481 -0.435 0.226 RESID 65 (Q): -2.465 -0.063 3.752 4.340 -2.385 0.816 RESID 66 (A): -1.281 0.374 1.931 0.960 2.043 0.131 RESID 67 (D): -0.711 0.198 0.010 -0.054 6.032 -0.356 RESID 68 (W): ----- -0.428 ----- 0.060 0.568 0.860 RESID 69 (T): 3.039 0.964 2.872 -1.958 1.780 -0.129 RESID 70 (I): -12.764 0.733 1.741 0.788 0.502 0.582 RESID 71 (V): -6.178 0.609 2.599 0.611 1.088 0.117 RESID 72 (V): 0.861 0.622 0.506 -0.424 4.034 0.680 RESID 73 (R): -0.834 0.184 1.704 -0.102 2.850 0.780 RESID 74 (K): 4.042 0.183 1.554 -2.098 -0.137 2.607 RESID 75 (K): 12.999 -0.023 ----- -0.757 -3.878 2.331 DATA CS_STAT_INFO N RMS: 4.028 ppm Count: 70 Average Difference: 0.308 +/- 4.045 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 76 Average Difference: -0.072 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 2.420 ppm Count: 64 Average Difference: -1.862 +/- 1.558 ppm DATA CS_STAT_INFO CA RMS: 1.933 ppm Count: 74 Average Difference: -0.251 +/- 1.930 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 70 Average Difference: -0.454 +/- 1.967 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 71 Average Difference: -0.310 +/- 0.726 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 119.121 8.278 RESID 2 (K): HA 3.954 3.954 4.656 -0.702 RESID 2 (K): C 175.826 175.826 174.506 1.320 RESID 2 (K): CA 57.475 57.475 55.811 1.664 RESID 2 (K): CB 34.009 34.009 33.611 0.397 RESID 2 (K): H 9.167 9.167 8.267 0.900 RESID 3 (R): N 121.207 121.207 119.042 2.165 RESID 3 (R): HA 4.797 4.797 4.924 -0.127 RESID 3 (R): C 176.719 176.719 174.535 2.184 RESID 3 (R): CA 54.082 54.082 55.267 -1.185 RESID 3 (R): CB 32.816 32.816 33.067 -0.251 RESID 3 (R): H 7.705 7.705 7.743 -0.038 RESID 4 (F): N 124.380 124.380 120.881 3.499 RESID 4 (F): HA 4.729 4.729 4.809 -0.080 RESID 4 (F): C 176.180 176.180 174.068 2.112 RESID 4 (F): CA 56.584 56.584 57.391 -0.807 RESID 4 (F): CB 41.758 41.758 42.613 -0.855 RESID 4 (F): H 8.913 8.913 9.652 -0.739 RESID 5 (D): N 123.331 123.331 128.271 -4.940 RESID 5 (D): HA 4.390 4.390 4.919 -0.529 RESID 5 (D): C 177.524 177.524 175.856 1.668 RESID 5 (D): CA 53.344 53.344 53.933 -0.589 RESID 5 (D): CB 41.043 41.043 40.782 0.261 RESID 5 (D): H 9.113 9.113 8.611 0.502 RESID 6 (L): N 122.540 122.540 124.341 -1.801 RESID 6 (L): HA 4.304 4.304 4.436 -0.132 RESID 6 (L): CA 55.260 55.260 54.822 0.438 RESID 6 (L): CB 42.680 42.680 41.615 1.065 RESID 6 (L): H 8.305 8.305 8.457 -0.152 RESID 7 (R): N 121.715 121.715 122.235 -0.520 RESID 7 (R): HA 4.156 4.156 4.099 0.057 RESID 7 (R): C 177.664 177.664 175.782 1.882 RESID 7 (R): CA 56.463 56.463 59.897 -3.434 RESID 7 (R): CB 29.315 29.315 28.567 0.748 RESID 7 (R): H 8.293 8.293 8.321 -0.028 RESID 8 (P): HA 4.365 4.365 4.337 0.028 RESID 8 (P): C 178.886 178.886 176.615 2.271 RESID 8 (P): CA 65.193 65.193 63.469 1.724 RESID 8 (P): CB 31.566 31.566 31.704 -0.138 RESID 9 (L): N 114.107 114.107 121.262 -7.155 RESID 9 (L): HA 4.175 4.175 4.330 -0.155 RESID 9 (L): C 178.897 178.897 176.334 2.563 RESID 9 (L): CA 54.878 54.878 54.955 -0.077 RESID 9 (L): CB 41.222 41.222 43.592 -2.370 RESID 9 (L): H 7.310 7.310 7.284 0.026 RESID 10 (K): N 116.563 116.563 120.698 -4.135 RESID 10 (K): HA 3.823 3.823 4.345 -0.522 RESID 10 (K): C 178.805 178.805 175.323 3.482 RESID 10 (K): CA 57.693 57.693 54.690 3.003 RESID 10 (K): CB 34.124 34.124 34.054 0.070 RESID 10 (K): H 8.132 8.132 7.941 0.191 RESID 11 (A): N 124.134 124.134 122.205 1.929 RESID 11 (A): HA 4.399 4.399 3.896 0.503 RESID 11 (A): C 178.877 178.877 178.558 0.319 RESID 11 (A): CA 53.292 53.292 53.147 0.145 RESID 11 (A): CB 19.310 19.310 18.433 0.877 RESID 11 (A): H 8.239 8.239 8.105 0.134 RESID 12 (G): N 108.661 108.661 111.105 -2.444 RESID 12 (G): C 178.614 178.614 175.433 3.181 RESID 12 (G): CA 47.640 47.640 45.755 1.885 RESID 12 (G): H 8.186 8.186 9.270 -1.084 RESID 13 (I): N 123.465 123.465 123.989 -0.524 RESID 13 (I): HA 4.150 4.150 4.138 0.012 RESID 13 (I): C 177.234 177.234 176.483 0.751 RESID 13 (I): CA 60.500 60.500 62.461 -1.961 RESID 13 (I): CB 36.970 36.970 38.418 -1.448 RESID 13 (I): H 8.309 8.309 7.358 0.951 RESID 14 (F): N 119.560 119.560 120.304 -0.744 RESID 14 (F): HA 3.354 3.354 4.168 -0.814 RESID 14 (F): C 179.301 179.301 176.711 2.590 RESID 14 (F): CA 63.883 63.883 61.235 2.648 RESID 14 (F): CB 37.608 37.608 37.880 -0.272 RESID 14 (F): H 7.801 7.801 8.106 -0.305 RESID 15 (E): N 121.567 121.567 119.898 1.669 RESID 15 (E): HA 4.260 4.260 3.444 0.816 RESID 15 (E): C 181.428 181.428 177.315 4.113 RESID 15 (E): CA 60.579 60.579 58.049 2.530 RESID 15 (E): CB 28.158 28.158 28.801 -0.643 RESID 15 (E): H 8.331 8.331 8.147 0.184 RESID 16 (R): N 121.602 121.602 118.919 2.683 RESID 16 (R): HA 4.104 4.104 3.747 0.357 RESID 16 (R): C 179.418 179.418 178.876 0.542 RESID 16 (R): CA 56.877 56.877 58.874 -1.997 RESID 16 (R): CB 29.397 29.397 29.937 -0.540 RESID 16 (R): H 8.240 8.240 7.655 0.585 RESID 17 (L): N 119.769 119.769 120.136 -0.367 RESID 17 (L): HA 3.619 3.619 4.075 -0.456 RESID 17 (L): C 179.136 179.136 177.828 1.308 RESID 17 (L): CA 59.104 59.104 57.107 1.997 RESID 17 (L): CB 42.770 42.770 41.293 1.477 RESID 17 (L): H 8.134 8.134 8.586 -0.452 RESID 18 (E): N 115.547 115.547 117.992 -2.445 RESID 18 (E): HA 3.889 3.889 3.332 0.557 RESID 18 (E): C 179.643 179.643 177.754 1.889 RESID 18 (E): CA 59.929 59.929 59.303 0.626 RESID 18 (E): CB 29.170 29.170 28.890 0.280 RESID 18 (E): H 7.674 7.674 7.677 -0.003 RESID 19 (E): N 119.211 119.211 118.481 0.730 RESID 19 (E): HA 4.047 4.047 4.042 0.005 RESID 19 (E): C 180.374 180.374 178.260 2.114 RESID 19 (E): CA 59.441 59.441 57.928 1.513 RESID 19 (E): CB 30.269 30.269 29.663 0.606 RESID 19 (E): H 7.782 7.782 7.367 0.415 RESID 20 (L): N 119.264 119.264 120.550 -1.286 RESID 20 (L): HA 3.761 3.761 3.953 -0.192 RESID 20 (L): C 181.666 181.666 178.632 3.034 RESID 20 (L): CA 57.862 57.862 57.738 0.124 RESID 20 (L): CB 42.111 42.111 42.115 -0.005 RESID 20 (L): H 8.507 8.507 7.481 1.026 RESID 21 (I): N 117.879 117.879 116.847 1.032 RESID 21 (I): HA 3.697 3.697 3.860 -0.163 RESID 21 (I): C 181.696 181.696 177.538 4.158 RESID 21 (I): CA 65.174 65.174 62.454 2.720 RESID 21 (I): CB 38.420 38.420 37.894 0.526 RESID 21 (I): H 7.750 7.750 6.970 0.780 RESID 22 (E): N 116.656 116.656 120.244 -3.588 RESID 22 (E): HA 3.891 3.891 4.044 -0.153 RESID 22 (E): C 180.424 180.424 179.338 1.086 RESID 22 (E): CA 59.864 59.864 59.008 0.856 RESID 22 (E): CB 30.047 30.047 28.734 1.313 RESID 22 (E): H 8.203 8.203 7.612 0.591 RESID 23 (K): N 113.426 113.426 118.301 -4.875 RESID 23 (K): HA 4.392 4.392 4.110 0.282 RESID 23 (K): C 180.639 180.639 178.039 2.600 RESID 23 (K): CA 57.952 57.952 58.755 -0.803 RESID 23 (K): CB 34.655 34.655 32.283 2.372 RESID 23 (K): H 8.713 8.713 7.394 1.319 RESID 24 (E): N 115.943 115.943 115.918 0.025 RESID 24 (E): HA 4.730 4.730 4.215 0.515 RESID 24 (E): C 177.407 177.407 176.429 0.978 RESID 24 (E): CA 56.241 56.241 56.374 -0.133 RESID 24 (E): CB 30.664 30.664 30.348 0.316 RESID 24 (E): H 8.225 8.225 7.731 0.494 RESID 25 (M): N 115.075 115.075 118.433 -3.358 RESID 25 (M): HA 4.832 4.832 4.579 0.253 RESID 25 (M): C 177.286 177.286 176.534 0.752 RESID 25 (M): CA 55.022 55.022 54.128 0.894 RESID 25 (M): CB 37.416 37.416 33.040 4.376 RESID 25 (M): H 6.860 6.860 7.346 -0.486 RESID 26 (Q): N 122.801 122.801 121.557 1.244 RESID 26 (Q): HA 4.345 4.345 4.372 -0.027 RESID 26 (Q): C 175.718 175.718 175.837 -0.119 RESID 26 (Q): CA 52.909 52.909 55.706 -2.797 RESID 26 (Q): CB 28.417 28.417 28.917 -0.500 RESID 26 (Q): H 9.264 9.264 8.612 0.652 RESID 27 (P): HA 3.915 3.915 4.337 -0.422 RESID 27 (P): C 177.450 177.450 175.972 1.478 RESID 27 (P): CA 64.908 64.908 64.648 0.260 RESID 27 (P): CB 31.265 31.265 32.103 -0.838 RESID 28 (N): N 118.995 118.995 113.400 5.595 RESID 28 (N): HA 4.475 4.475 5.171 -0.696 RESID 28 (N): C 179.421 179.421 174.048 5.373 RESID 28 (N): CA 55.368 55.368 52.603 2.765 RESID 28 (N): CB 38.967 38.967 40.162 -1.195 RESID 28 (N): H 8.458 8.458 8.162 0.296 RESID 29 (E): N 123.128 123.128 119.493 3.635 RESID 29 (E): HA 4.291 4.291 4.526 -0.235 RESID 29 (E): C 175.883 175.883 174.411 1.472 RESID 29 (E): CA 56.876 56.876 54.806 2.070 RESID 29 (E): CB 31.863 31.863 33.688 -1.825 RESID 29 (E): H 8.294 8.294 7.629 0.665 RESID 30 (V): N 123.635 123.635 120.357 3.278 RESID 30 (V): HA 5.293 5.293 4.670 0.623 RESID 30 (V): C 177.201 177.201 175.157 2.044 RESID 30 (V): CA 60.562 60.562 60.228 0.334 RESID 30 (V): CB 33.419 33.419 34.168 -0.749 RESID 30 (V): H 8.067 8.067 8.345 -0.278 RESID 31 (A): N 127.391 127.391 130.554 -3.163 RESID 31 (A): HA 4.919 4.919 4.890 0.029 RESID 31 (A): C 176.179 176.179 175.956 0.223 RESID 31 (A): CA 51.470 51.470 49.922 1.548 RESID 31 (A): CB 24.772 24.772 20.830 3.942 RESID 31 (A): H 9.086 9.086 8.166 0.920 RESID 32 (I): N 118.468 118.468 126.072 -7.604 RESID 32 (I): HA 5.102 5.102 4.352 0.750 RESID 32 (I): C 176.300 176.300 174.374 1.926 RESID 32 (I): CA 59.604 59.604 61.107 -1.503 RESID 32 (I): CB 41.416 41.416 39.267 2.149 RESID 32 (I): H 8.175 8.175 7.934 0.241 RESID 33 (F): N 123.926 123.926 128.102 -4.176 RESID 33 (F): HA 5.407 5.407 5.599 -0.192 RESID 33 (F): C 176.695 176.695 175.829 0.866 RESID 33 (F): CA 56.627 56.627 55.099 1.528 RESID 33 (F): CB 41.583 41.583 39.809 1.774 RESID 33 (F): H 9.277 9.277 9.058 0.219 RESID 34 (M): N 120.519 120.519 123.966 -3.447 RESID 34 (M): HA 5.517 5.517 5.074 0.443 RESID 34 (M): C 177.123 177.123 175.264 1.859 RESID 34 (M): CA 53.515 53.515 55.811 -2.296 RESID 34 (M): CB 36.447 36.447 33.836 2.611 RESID 34 (M): H 8.606 8.606 8.665 -0.059 RESID 35 (F): N 118.119 118.119 120.807 -2.688 RESID 35 (F): HA 4.642 4.642 5.159 -0.517 RESID 35 (F): C 175.188 175.188 173.745 1.443 RESID 35 (F): CA 56.100 56.100 55.904 0.196 RESID 35 (F): CB 41.450 41.450 41.139 0.311 RESID 35 (F): H 8.832 8.832 9.071 -0.239 RESID 36 (E): N 120.598 120.598 122.392 -1.794 RESID 36 (E): HA 4.890 4.890 4.373 0.517 RESID 36 (E): C 179.258 179.258 175.427 3.831 RESID 36 (E): CA 57.184 57.184 55.623 1.561 RESID 36 (E): CB 30.844 30.844 30.299 0.544 RESID 36 (E): H 9.421 9.421 8.811 0.610 RESID 37 (V): N 122.817 122.817 119.986 2.831 RESID 37 (V): HA 4.230 4.230 4.142 0.088 RESID 37 (V): C 176.550 176.550 177.391 -0.841 RESID 37 (V): CA 65.923 65.923 62.271 3.652 RESID 37 (V): H 9.005 9.005 7.535 1.470 RESID 38 (G): N 109.660 109.660 108.662 0.998 RESID 38 (G): C 173.860 173.860 173.513 0.347 RESID 38 (G): CA 44.560 44.560 45.379 -0.819 RESID 38 (G): H 8.440 8.440 8.467 -0.027 RESID 39 (D): N 119.440 119.440 120.151 -0.711 RESID 39 (D): HA 4.910 4.910 4.257 0.653 RESID 39 (D): C 177.550 177.550 175.955 1.595 RESID 39 (D): CA 54.420 54.420 52.800 1.620 RESID 39 (D): CB 37.150 37.150 39.182 -2.032 RESID 39 (D): H 8.330 8.330 7.511 0.819 RESID 40 (F): N 123.361 123.361 120.879 2.482 RESID 40 (F): HA 4.620 4.620 4.460 0.160 RESID 40 (F): CA 56.250 56.250 57.545 -1.295 RESID 40 (F): CB 36.150 36.150 38.711 -2.561 RESID 40 (F): H 7.949 7.949 6.554 1.395 RESID 41 (S): N 121.483 121.483 116.611 4.872 RESID 41 (S): HA 4.492 4.492 4.133 0.359 RESID 41 (S): C 174.554 174.554 175.966 -1.412 RESID 41 (S): CA 59.660 59.660 60.315 -0.655 RESID 41 (S): CB 63.220 63.220 62.907 0.313 RESID 41 (S): H 8.519 8.519 8.250 0.269 RESID 42 (N): N 118.920 118.920 118.963 -0.043 RESID 42 (N): HA 4.910 4.910 4.644 0.266 RESID 42 (N): CA 53.490 53.490 55.059 -1.569 RESID 42 (N): CB 38.120 38.120 38.804 -0.684 RESID 42 (N): H 8.330 8.330 7.699 0.631 RESID 43 (I): N 121.540 121.540 121.230 0.310 RESID 43 (I): HA 4.180 4.180 3.840 0.340 RESID 43 (I): CA 60.110 60.110 66.197 -6.087 RESID 43 (I): CB 38.440 38.440 35.155 3.285 RESID 43 (I): H 8.293 8.293 7.155 1.138 RESID 44 (P): HA 4.461 4.461 4.333 0.128 RESID 44 (P): C 176.465 176.465 178.399 -1.934 RESID 44 (P): CA 65.358 65.358 64.913 0.445 RESID 44 (P): CB 30.441 30.441 30.973 -0.532 RESID 45 (K): N 116.236 116.236 119.105 -2.869 RESID 45 (K): HA 4.128 4.128 4.166 -0.038 RESID 45 (K): C 181.467 181.467 178.532 2.935 RESID 45 (K): CA 59.712 59.712 58.731 0.981 RESID 45 (K): CB 33.281 33.281 32.596 0.685 RESID 45 (K): H 7.270 7.270 7.881 -0.611 RESID 46 (S): N 116.059 116.059 116.112 -0.053 RESID 46 (S): HA 4.080 4.080 4.185 -0.105 RESID 46 (S): C 177.432 177.432 176.213 1.219 RESID 46 (S): CA 63.202 63.202 61.126 2.076 RESID 46 (S): CB 62.118 62.118 63.014 -0.896 RESID 46 (S): H 8.293 8.293 7.661 0.632 RESID 47 (A): N 126.579 126.579 123.252 3.327 RESID 47 (A): HA 4.128 4.128 3.951 0.177 RESID 47 (A): C 181.528 181.528 178.651 2.877 RESID 47 (A): CA 55.704 55.704 54.820 0.884 RESID 47 (A): CB 18.326 18.326 18.206 0.120 RESID 47 (A): H 6.990 6.990 7.622 -0.632 RESID 48 (E): N 117.980 117.980 117.743 0.237 RESID 48 (E): HA 4.062 4.062 3.069 0.993 RESID 48 (E): C 180.822 180.822 178.266 2.556 RESID 48 (E): CA 59.100 59.100 57.832 1.268 RESID 48 (E): CB 29.770 29.770 29.401 0.369 RESID 48 (E): H 7.863 7.863 7.606 0.257 RESID 49 (F): N 122.179 122.179 118.499 3.680 RESID 49 (F): HA 4.117 4.117 4.118 -0.001 RESID 49 (F): C 179.580 179.580 177.328 2.252 RESID 49 (F): CA 57.813 57.813 60.806 -2.993 RESID 49 (F): CB 41.695 41.695 38.993 2.702 RESID 49 (F): H 8.341 8.341 7.701 0.640 RESID 50 (I): N 117.469 117.469 117.173 0.296 RESID 50 (I): HA 3.533 3.533 3.923 -0.390 RESID 50 (I): C 179.698 179.698 176.452 3.246 RESID 50 (I): CA 62.884 62.884 63.433 -0.549 RESID 50 (I): CB 36.669 36.669 37.590 -0.921 RESID 50 (I): H 8.322 8.322 7.295 1.027 RESID 51 (Q): N 117.190 117.190 116.540 0.650 RESID 51 (Q): HA 4.261 4.261 4.439 -0.178 RESID 51 (Q): C 182.627 182.627 175.242 7.385 RESID 51 (Q): CA 58.862 58.862 55.384 3.478 RESID 51 (Q): CB 28.451 28.451 30.992 -2.542 RESID 51 (Q): H 7.887 7.887 7.344 0.543 RESID 52 (S): N 117.670 117.670 120.029 -2.359 RESID 52 (S): HA 4.137 4.137 4.218 -0.081 RESID 52 (S): CA 61.401 61.401 60.615 0.786 RESID 52 (S): CB 62.615 62.615 63.454 -0.839 RESID 52 (S): H 8.556 8.556 8.676 -0.120 RESID 53 (K): N 119.008 119.008 121.000 -1.992 RESID 53 (K): HA 4.170 4.170 4.420 -0.250 RESID 53 (K): C 177.911 177.911 175.568 2.343 RESID 53 (K): CA 54.662 54.662 56.232 -1.570 RESID 53 (K): CB 32.652 32.652 33.773 -1.121 RESID 53 (K): H 7.064 7.064 8.219 -1.155 RESID 54 (G): N 105.188 105.188 112.735 -7.547 RESID 54 (G): C 175.528 175.528 173.075 2.453 RESID 54 (G): CA 45.118 45.118 45.600 -0.482 RESID 54 (G): H 7.548 7.548 8.712 -1.164 RESID 55 (H): N 118.294 118.294 119.678 -1.384 RESID 55 (H): HA 4.947 4.947 5.108 -0.161 RESID 55 (H): C 175.240 175.240 173.766 1.474 RESID 55 (H): CA 54.847 54.847 53.695 1.152 RESID 55 (H): CB 31.315 31.315 30.361 0.954 RESID 55 (H): H 6.998 6.998 7.990 -0.992 RESID 56 (E): N 118.205 118.205 125.510 -7.305 RESID 56 (E): HA 4.666 4.666 4.477 0.189 RESID 56 (E): C 176.766 176.766 174.985 1.781 RESID 56 (E): CA 55.162 55.162 54.983 0.179 RESID 56 (E): CB 33.110 33.110 32.356 0.754 RESID 56 (E): H 8.509 8.509 8.143 0.366 RESID 57 (L): N 127.769 127.769 127.167 0.602 RESID 57 (L): HA 4.786 4.786 4.680 0.106 RESID 57 (L): C 177.854 177.854 177.806 0.048 RESID 57 (L): CA 53.780 53.780 54.093 -0.313 RESID 57 (L): CB 42.676 42.676 40.508 2.168 RESID 57 (L): H 8.978 8.978 8.829 0.149 RESID 58 (L): N 128.364 128.364 125.633 2.731 RESID 58 (L): HA 4.402 4.402 4.020 0.382 RESID 58 (L): C 179.469 179.469 177.384 2.085 RESID 58 (L): CA 56.534 56.534 57.571 -1.037 RESID 58 (L): CB 42.371 42.371 42.487 -0.116 RESID 58 (L): H 9.128 9.128 8.047 1.081 RESID 59 (N): N 113.622 113.622 115.662 -2.040 RESID 59 (N): HA 4.918 4.918 4.883 0.035 RESID 59 (N): C 175.560 175.560 174.082 1.478 RESID 59 (N): CA 52.389 52.389 52.359 0.030 RESID 59 (N): CB 41.887 41.887 40.157 1.730 RESID 59 (N): H 7.574 7.574 8.032 -0.458 RESID 60 (S): N 118.134 118.134 120.403 -2.269 RESID 60 (S): HA 4.045 4.045 4.336 -0.291 RESID 60 (S): CA 56.925 56.925 58.033 -1.108 RESID 60 (S): CB 63.649 63.649 64.050 -0.402 RESID 60 (S): H 8.436 8.436 8.628 -0.192 RESID 61 (L): N 128.266 128.266 121.456 6.810 RESID 61 (L): HA 4.219 4.219 4.571 -0.352 RESID 61 (L): CA 55.106 55.106 55.663 -0.557 RESID 61 (L): CB 44.577 44.577 42.373 2.204 RESID 61 (L): H 8.725 8.725 8.372 0.353 RESID 62 (R): N 122.383 122.383 125.269 -2.886 RESID 62 (R): HA 4.312 4.312 4.259 0.053 RESID 62 (R): C 176.560 176.560 176.201 0.359 RESID 62 (R): CA 57.290 57.290 54.498 2.792 RESID 62 (R): CB 30.828 30.828 27.811 3.018 RESID 62 (R): H 7.303 7.303 9.238 -1.935 RESID 63 (F): N 120.560 120.560 119.887 0.673 RESID 63 (F): HA 4.613 4.613 4.462 0.151 RESID 63 (F): CA 61.377 61.377 58.421 2.956 RESID 63 (F): CB 39.908 39.908 38.168 1.740 RESID 63 (F): H 8.321 8.321 8.058 0.263 RESID 64 (N): N 117.616 117.616 116.448 1.168 RESID 64 (N): HA 4.377 4.377 3.697 0.680 RESID 64 (N): C 176.642 176.642 175.394 1.248 RESID 64 (N): CA 53.465 53.465 54.849 -1.384 RESID 64 (N): CB 37.450 37.450 37.976 -0.526 RESID 64 (N): H 8.101 8.101 7.771 0.330 RESID 65 (Q): N 115.548 115.548 117.614 -2.066 RESID 65 (Q): HA 4.275 4.275 4.419 -0.144 RESID 65 (Q): C 178.411 178.411 174.930 3.481 RESID 65 (Q): CA 59.127 59.127 54.425 4.702 RESID 65 (Q): CB 28.650 28.650 31.403 -2.753 RESID 65 (Q): H 8.330 8.330 7.296 1.034 RESID 66 (A): N 120.802 120.802 122.442 -1.640 RESID 66 (A): HA 4.652 4.652 4.216 0.436 RESID 66 (A): C 178.893 178.893 176.960 1.933 RESID 66 (A): CA 52.751 52.751 52.664 0.086 RESID 66 (A): CB 21.705 21.705 19.171 2.534 RESID 66 (A): H 8.346 8.346 8.365 -0.019 RESID 67 (D): N 118.909 118.909 119.232 -0.323 RESID 67 (D): HA 4.612 4.612 4.366 0.246 RESID 67 (D): C 175.639 175.639 175.363 0.276 RESID 67 (D): CA 54.726 54.726 54.836 -0.110 RESID 67 (D): CB 45.152 45.152 39.361 5.791 RESID 67 (D): H 8.117 8.117 8.488 -0.371 RESID 68 (W): HA 4.477 4.477 4.751 -0.274 RESID 68 (W): CA 56.253 56.253 55.950 0.303 RESID 68 (W): CB 33.719 33.719 33.647 0.072 RESID 68 (W): H 8.310 8.310 7.365 0.945 RESID 69 (T): N 114.495 114.495 114.615 -0.120 RESID 69 (T): HA 5.605 5.605 4.832 0.773 RESID 69 (T): C 176.005 176.005 173.150 2.855 RESID 69 (T): CA 58.855 58.855 61.704 -2.849 RESID 69 (T): CB 72.755 72.755 70.508 2.247 RESID 69 (T): H 7.985 7.985 8.034 -0.049 RESID 70 (I): N 114.448 114.448 124.402 -9.954 RESID 70 (I): HA 5.384 5.384 4.692 0.692 RESID 70 (I): C 175.751 175.751 173.588 2.163 RESID 70 (I): CA 59.637 59.637 59.217 0.421 RESID 70 (I): CB 41.689 41.689 41.929 -0.240 RESID 70 (I): H 8.807 8.807 8.304 0.503 RESID 71 (V): N 124.084 124.084 126.488 -2.404 RESID 71 (V): HA 5.012 5.012 4.824 0.188 RESID 71 (V): C 177.625 177.625 174.491 3.134 RESID 71 (V): CA 61.647 61.647 60.414 1.233 RESID 71 (V): CB 32.482 32.482 32.920 -0.438 RESID 71 (V): H 8.500 8.500 8.603 -0.103 RESID 72 (V): N 127.753 127.753 124.365 3.388 RESID 72 (V): HA 5.147 5.147 4.414 0.733 RESID 72 (V): C 175.444 175.444 175.043 0.401 RESID 72 (V): CA 60.252 60.252 60.672 -0.420 RESID 72 (V): CB 37.425 37.425 33.755 3.670 RESID 72 (V): H 9.280 9.280 8.277 1.003 RESID 73 (R): N 125.839 125.839 126.603 -0.764 RESID 73 (R): HA 5.458 5.458 5.252 0.206 RESID 73 (R): C 177.981 177.981 176.382 1.599 RESID 73 (R): CA 53.788 53.788 54.058 -0.270 RESID 73 (R): CB 33.855 33.855 31.141 2.714 RESID 73 (R): H 9.194 9.194 8.216 0.978 RESID 74 (K): N 129.522 129.522 125.654 3.868 RESID 74 (K): HA 4.323 4.323 4.404 -0.081 RESID 74 (K): C 178.340 178.340 176.018 2.322 RESID 74 (K): CA 55.983 55.983 57.924 -1.941 RESID 74 (K): CB 33.103 33.103 33.587 -0.484 RESID 74 (K): H 10.930 10.930 8.130 2.800 RESID 75 (K): N 131.817 131.817 119.842 11.975 RESID 75 (K): HA 4.489 4.489 4.681 -0.192 RESID 75 (K): CA 55.927 55.927 55.535 0.392 RESID 75 (K): CB 29.730 29.730 35.623 -5.893 RESID 75 (K): H 10.873 10.873 8.216 2.657 N HA C CA CB H RESID 3 (R): 2.165 -0.127 2.184 -1.185 -0.251 -0.038 RESID 4 (F): 3.499 -0.080 2.112 -0.807 -0.855 -0.739 RESID 5 (D): -4.940 -0.529 1.668 -0.589 0.261 0.502 RESID 6 (L): -1.801 -0.132 ----- 0.438 1.065 -0.152 RESID 7 (R): -0.520 0.057 1.882 -3.434 0.748 -0.028 RESID 8 (P): ----- 0.028 2.271 1.724 -0.138 ----- RESID 9 (L): -7.155 -0.155 2.563 -0.077 -2.370 0.026 RESID 10 (K): -4.135 -0.522 3.482 3.003 0.070 0.191 RESID 11 (A): 1.929 0.503 0.319 0.145 0.877 0.134 RESID 12 (G): -2.444 ----- 3.181 1.885 ----- -1.084 RESID 13 (I): -0.524 0.012 0.751 -1.961 -1.448 0.951 RESID 14 (F): -0.744 -0.814 2.590 2.648 -0.272 -0.305 RESID 15 (E): 1.669 0.816 4.113 2.530 -0.643 0.184 RESID 16 (R): 2.683 0.357 0.542 -1.997 -0.540 0.585 RESID 17 (L): -0.367 -0.456 1.308 1.997 1.477 -0.452 RESID 18 (E): -2.445 0.557 1.889 0.626 0.280 -0.003 RESID 19 (E): 0.730 0.005 2.114 1.513 0.606 0.415 RESID 20 (L): -1.286 -0.192 3.034 0.124 -0.005 1.026 RESID 21 (I): 1.032 -0.163 4.158 2.720 0.526 0.780 RESID 22 (E): -3.588 -0.153 1.086 0.856 1.313 0.591 RESID 23 (K): -4.875 0.282 2.600 -0.803 2.372 1.319 RESID 24 (E): 0.025 0.515 0.978 -0.133 0.316 0.494 RESID 25 (M): -3.358 0.253 0.752 0.894 4.376 -0.486 RESID 26 (Q): 1.244 -0.027 -0.119 -2.797 -0.500 0.652 RESID 27 (P): ----- -0.422 1.478 0.260 -0.838 ----- RESID 28 (N): 5.595 -0.696 5.373 2.765 -1.195 0.296 RESID 29 (E): 3.635 -0.235 1.472 2.070 -1.825 0.665 RESID 30 (V): 3.278 0.623 2.044 0.334 -0.749 -0.278 RESID 31 (A): -3.163 0.029 0.223 1.548 3.942 0.920 RESID 32 (I): -7.604 0.750 1.926 -1.503 2.149 0.241 RESID 33 (F): -4.176 -0.192 0.866 1.528 1.774 0.219 RESID 34 (M): -3.447 0.443 1.859 -2.296 2.611 -0.059 RESID 35 (F): -2.688 -0.517 1.443 0.196 0.311 -0.239 RESID 36 (E): -1.794 0.517 3.831 1.561 0.544 0.610 RESID 37 (V): 2.831 0.088 -0.841 3.652 ----- 1.470 RESID 38 (G): 0.998 ----- 0.347 -0.819 ----- -0.027 RESID 39 (D): -0.711 0.653 1.595 1.620 -2.032 0.819 RESID 40 (F): 2.482 0.160 ----- -1.295 -2.561 1.395 RESID 41 (S): 4.872 0.359 -1.412 -0.655 0.313 0.269 RESID 42 (N): -0.043 0.266 ----- -1.569 -0.684 0.631 RESID 43 (I): 0.310 0.340 ----- -6.087 3.285 1.138 RESID 44 (P): ----- 0.128 -1.934 0.445 -0.532 ----- RESID 45 (K): -2.869 -0.038 2.935 0.981 0.685 -0.611 RESID 46 (S): -0.053 -0.105 1.219 2.076 -0.896 0.632 RESID 47 (A): 3.327 0.177 2.877 0.884 0.120 -0.632 RESID 48 (E): 0.237 0.993 2.556 1.268 0.369 0.257 RESID 49 (F): 3.680 -0.001 2.252 -2.993 2.702 0.640 RESID 50 (I): 0.296 -0.390 3.246 -0.549 -0.921 1.027 RESID 51 (Q): 0.650 -0.178 7.385 3.478 -2.542 0.543 RESID 52 (S): -2.359 -0.081 ----- 0.786 -0.839 -0.120 RESID 53 (K): -1.992 -0.250 2.343 -1.570 -1.121 -1.155 RESID 54 (G): -7.547 ----- 2.453 -0.482 ----- -1.164 RESID 55 (H): -1.384 -0.161 1.474 1.152 0.954 -0.992 RESID 56 (E): -7.305 0.189 1.781 0.179 0.754 0.366 RESID 57 (L): 0.602 0.106 0.048 -0.313 2.168 0.149 RESID 58 (L): 2.731 0.382 2.085 -1.037 -0.116 1.081 RESID 59 (N): -2.040 0.035 1.478 0.030 1.730 -0.458 RESID 60 (S): -2.269 -0.291 ----- -1.108 -0.402 -0.192 RESID 61 (L): 6.810 -0.352 ----- -0.557 2.204 0.353 RESID 62 (R): -2.886 0.053 0.359 2.792 3.018 -1.935 RESID 63 (F): 0.673 0.151 ----- 2.956 1.740 0.263 RESID 64 (N): 1.168 0.680 1.248 -1.384 -0.526 0.330 RESID 65 (Q): -2.066 -0.144 3.481 4.702 -2.753 1.034 RESID 66 (A): -1.640 0.436 1.933 0.086 2.534 -0.019 RESID 67 (D): -0.323 0.246 0.276 -0.110 5.791 -0.371 RESID 68 (W): ----- -0.274 ----- 0.303 0.072 0.945 RESID 69 (T): -0.120 0.773 2.855 -2.849 2.247 -0.049 RESID 70 (I): -9.954 0.692 2.163 0.421 -0.240 0.503 RESID 71 (V): -2.404 0.188 3.134 1.233 -0.438 -0.103 RESID 72 (V): 3.388 0.733 0.401 -0.420 3.670 1.003 RESID 73 (R): -0.764 0.206 1.599 -0.270 2.714 0.978 RESID 74 (K): 3.868 -0.081 2.322 -1.941 -0.484 2.800 RESID 75 (K): 11.975 -0.192 ----- 0.392 -5.893 2.657 DATA CS_STAT_INFO N RMS: 3.731 ppm Count: 70 Average Difference: 0.330 +/- 3.743 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 76 Average Difference: -0.076 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.370 ppm Count: 64 Average Difference: -1.859 +/- 1.483 ppm DATA CS_STAT_INFO CA RMS: 1.854 ppm Count: 74 Average Difference: -0.255 +/- 1.849 ppm DATA CS_STAT_INFO CB RMS: 1.904 ppm Count: 70 Average Difference: -0.407 +/- 1.874 ppm DATA CS_STAT_INFO HN RMS: 0.834 ppm Count: 71 Average Difference: -0.300 +/- 0.783 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 118.142 9.257 RESID 2 (K): HA 3.954 3.954 3.989 -0.035 RESID 2 (K): C 175.826 175.826 174.321 1.505 RESID 2 (K): CA 57.475 57.475 57.632 -0.157 RESID 2 (K): CB 34.009 34.009 30.592 3.417 RESID 2 (K): H 9.167 9.167 8.422 0.745 RESID 3 (R): N 121.207 121.207 117.202 4.005 RESID 3 (R): HA 4.797 4.797 4.863 -0.066 RESID 3 (R): C 176.719 176.719 174.537 2.182 RESID 3 (R): CA 54.082 54.082 54.987 -0.905 RESID 3 (R): CB 32.816 32.816 32.761 0.055 RESID 3 (R): H 7.705 7.705 7.700 0.005 RESID 4 (F): N 124.380 124.380 120.928 3.452 RESID 4 (F): HA 4.729 4.729 4.807 -0.078 RESID 4 (F): C 176.180 176.180 174.063 2.117 RESID 4 (F): CA 56.584 56.584 57.341 -0.757 RESID 4 (F): CB 41.758 41.758 42.708 -0.950 RESID 4 (F): H 8.913 8.913 9.485 -0.572 RESID 5 (D): N 123.331 123.331 128.533 -5.202 RESID 5 (D): HA 4.390 4.390 4.927 -0.537 RESID 5 (D): C 177.524 177.524 175.391 2.133 RESID 5 (D): CA 53.344 53.344 54.249 -0.905 RESID 5 (D): CB 41.043 41.043 41.201 -0.158 RESID 5 (D): H 9.113 9.113 8.642 0.471 RESID 6 (L): N 122.540 122.540 124.627 -2.087 RESID 6 (L): HA 4.304 4.304 4.498 -0.194 RESID 6 (L): CA 55.260 55.260 54.630 0.630 RESID 6 (L): CB 42.680 42.680 41.775 0.905 RESID 6 (L): H 8.305 8.305 8.405 -0.100 RESID 7 (R): N 121.715 121.715 121.663 0.052 RESID 7 (R): HA 4.156 4.156 4.076 0.080 RESID 7 (R): C 177.664 177.664 175.504 2.160 RESID 7 (R): CA 56.463 56.463 60.329 -3.866 RESID 7 (R): CB 29.315 29.315 28.638 0.677 RESID 7 (R): H 8.293 8.293 8.292 0.001 RESID 8 (P): HA 4.365 4.365 4.327 0.038 RESID 8 (P): C 178.886 178.886 176.510 2.376 RESID 8 (P): CA 65.193 65.193 63.227 1.966 RESID 8 (P): CB 31.566 31.566 31.608 -0.042 RESID 9 (L): N 114.107 114.107 121.737 -7.630 RESID 9 (L): HA 4.175 4.175 4.266 -0.091 RESID 9 (L): C 178.897 178.897 176.129 2.768 RESID 9 (L): CA 54.878 54.878 54.814 0.064 RESID 9 (L): CB 41.222 41.222 43.420 -2.198 RESID 9 (L): H 7.310 7.310 7.180 0.130 RESID 10 (K): N 116.563 116.563 123.325 -6.762 RESID 10 (K): HA 3.823 3.823 4.201 -0.378 RESID 10 (K): C 178.805 178.805 175.840 2.965 RESID 10 (K): CA 57.693 57.693 55.525 2.168 RESID 10 (K): CB 34.124 34.124 33.505 0.619 RESID 10 (K): H 8.132 8.132 8.123 0.009 RESID 11 (A): N 124.134 124.134 122.619 1.515 RESID 11 (A): HA 4.399 4.399 3.992 0.407 RESID 11 (A): C 178.877 178.877 178.388 0.489 RESID 11 (A): CA 53.292 53.292 53.134 0.158 RESID 11 (A): CB 19.310 19.310 18.626 0.684 RESID 11 (A): H 8.239 8.239 8.047 0.192 RESID 12 (G): N 108.661 108.661 109.711 -1.050 RESID 12 (G): C 178.614 178.614 174.870 3.744 RESID 12 (G): CA 47.640 47.640 45.794 1.846 RESID 12 (G): H 8.186 8.186 9.076 -0.890 RESID 13 (I): N 123.465 123.465 122.166 1.299 RESID 13 (I): HA 4.150 4.150 4.305 -0.155 RESID 13 (I): C 177.234 177.234 177.118 0.116 RESID 13 (I): CA 60.500 60.500 62.362 -1.862 RESID 13 (I): CB 36.970 36.970 38.913 -1.943 RESID 13 (I): H 8.309 8.309 7.345 0.964 RESID 14 (F): N 119.560 119.560 120.075 -0.515 RESID 14 (F): HA 3.354 3.354 4.153 -0.799 RESID 14 (F): C 179.301 179.301 176.760 2.541 RESID 14 (F): CA 63.883 63.883 61.142 2.741 RESID 14 (F): CB 37.608 37.608 37.847 -0.239 RESID 14 (F): H 7.801 7.801 8.040 -0.239 RESID 15 (E): N 121.567 121.567 119.314 2.253 RESID 15 (E): HA 4.260 4.260 3.479 0.781 RESID 15 (E): C 181.428 181.428 177.341 4.087 RESID 15 (E): CA 60.579 60.579 57.751 2.828 RESID 15 (E): CB 28.158 28.158 28.892 -0.734 RESID 15 (E): H 8.331 8.331 8.263 0.068 RESID 16 (R): N 121.602 121.602 119.422 2.180 RESID 16 (R): HA 4.104 4.104 3.807 0.297 RESID 16 (R): C 179.418 179.418 178.908 0.510 RESID 16 (R): CA 56.877 56.877 58.330 -1.453 RESID 16 (R): CB 29.397 29.397 30.167 -0.770 RESID 16 (R): H 8.240 8.240 7.419 0.821 RESID 17 (L): N 119.769 119.769 119.592 0.177 RESID 17 (L): HA 3.619 3.619 4.115 -0.496 RESID 17 (L): C 179.136 179.136 177.939 1.197 RESID 17 (L): CA 59.104 59.104 56.396 2.708 RESID 17 (L): CB 42.770 42.770 41.443 1.327 RESID 17 (L): H 8.134 8.134 8.556 -0.422 RESID 18 (E): N 115.547 115.547 118.237 -2.690 RESID 18 (E): HA 3.889 3.889 3.334 0.555 RESID 18 (E): C 179.643 179.643 178.209 1.434 RESID 18 (E): CA 59.929 59.929 59.433 0.496 RESID 18 (E): CB 29.170 29.170 28.930 0.239 RESID 18 (E): H 7.674 7.674 7.641 0.033 RESID 19 (E): N 119.211 119.211 118.923 0.288 RESID 19 (E): HA 4.047 4.047 4.007 0.040 RESID 19 (E): C 180.374 180.374 178.332 2.042 RESID 19 (E): CA 59.441 59.441 58.546 0.895 RESID 19 (E): CB 30.269 30.269 29.517 0.752 RESID 19 (E): H 7.782 7.782 7.302 0.480 RESID 20 (L): N 119.264 119.264 120.231 -0.967 RESID 20 (L): HA 3.761 3.761 3.949 -0.188 RESID 20 (L): C 181.666 181.666 178.987 2.679 RESID 20 (L): CA 57.862 57.862 57.814 0.048 RESID 20 (L): CB 42.111 42.111 42.017 0.094 RESID 20 (L): H 8.507 8.507 7.228 1.279 RESID 21 (I): N 117.879 117.879 117.733 0.146 RESID 21 (I): HA 3.697 3.697 3.803 -0.106 RESID 21 (I): C 181.696 181.696 176.930 4.766 RESID 21 (I): CA 65.174 65.174 61.911 3.263 RESID 21 (I): CB 38.420 38.420 37.810 0.610 RESID 21 (I): H 7.750 7.750 7.076 0.674 RESID 22 (E): N 116.656 116.656 119.879 -3.223 RESID 22 (E): HA 3.891 3.891 3.910 -0.019 RESID 22 (E): C 180.424 180.424 177.757 2.667 RESID 22 (E): CA 59.864 59.864 59.453 0.411 RESID 22 (E): CB 30.047 30.047 29.333 0.714 RESID 22 (E): H 8.203 8.203 7.480 0.723 RESID 23 (K): N 113.426 113.426 116.406 -2.980 RESID 23 (K): HA 4.392 4.392 4.047 0.345 RESID 23 (K): C 180.639 180.639 178.505 2.134 RESID 23 (K): CA 57.952 57.952 58.791 -0.839 RESID 23 (K): CB 34.655 34.655 32.513 2.142 RESID 23 (K): H 8.713 8.713 7.400 1.313 RESID 24 (E): N 115.943 115.943 117.827 -1.884 RESID 24 (E): HA 4.730 4.730 4.143 0.587 RESID 24 (E): C 177.407 177.407 177.283 0.124 RESID 24 (E): CA 56.241 56.241 57.253 -1.012 RESID 24 (E): CB 30.664 30.664 30.216 0.448 RESID 24 (E): H 8.225 8.225 7.640 0.585 RESID 25 (M): N 115.075 115.075 117.965 -2.890 RESID 25 (M): HA 4.832 4.832 4.256 0.576 RESID 25 (M): C 177.286 177.286 176.636 0.650 RESID 25 (M): CA 55.022 55.022 55.313 -0.291 RESID 25 (M): CB 37.416 37.416 32.200 5.216 RESID 25 (M): H 6.860 6.860 7.400 -0.540 RESID 26 (Q): N 122.801 122.801 121.436 1.365 RESID 26 (Q): HA 4.345 4.345 4.350 -0.005 RESID 26 (Q): C 175.718 175.718 176.057 -0.339 RESID 26 (Q): CA 52.909 52.909 56.400 -3.491 RESID 26 (Q): CB 28.417 28.417 28.523 -0.106 RESID 26 (Q): H 9.264 9.264 8.162 1.102 RESID 27 (P): HA 3.915 3.915 4.333 -0.418 RESID 27 (P): C 177.450 177.450 175.942 1.508 RESID 27 (P): CA 64.908 64.908 64.721 0.187 RESID 27 (P): CB 31.265 31.265 32.252 -0.987 RESID 28 (N): N 118.995 118.995 114.251 4.744 RESID 28 (N): HA 4.475 4.475 5.218 -0.743 RESID 28 (N): C 179.421 179.421 174.020 5.401 RESID 28 (N): CA 55.368 55.368 52.384 2.984 RESID 28 (N): CB 38.967 38.967 39.530 -0.563 RESID 28 (N): H 8.458 8.458 8.240 0.218 RESID 29 (E): N 123.128 123.128 119.621 3.507 RESID 29 (E): HA 4.291 4.291 4.545 -0.254 RESID 29 (E): C 175.883 175.883 174.332 1.551 RESID 29 (E): CA 56.876 56.876 54.895 1.981 RESID 29 (E): CB 31.863 31.863 33.493 -1.630 RESID 29 (E): H 8.294 8.294 7.620 0.674 RESID 30 (V): N 123.635 123.635 121.008 2.627 RESID 30 (V): HA 5.293 5.293 4.756 0.537 RESID 30 (V): C 177.201 177.201 174.840 2.361 RESID 30 (V): CA 60.562 60.562 60.575 -0.013 RESID 30 (V): CB 33.419 33.419 34.081 -0.663 RESID 30 (V): H 8.067 8.067 8.457 -0.390 RESID 31 (A): N 127.391 127.391 130.551 -3.160 RESID 31 (A): HA 4.919 4.919 4.980 -0.061 RESID 31 (A): C 176.179 176.179 176.069 0.110 RESID 31 (A): CA 51.470 51.470 50.059 1.411 RESID 31 (A): CB 24.772 24.772 21.524 3.248 RESID 31 (A): H 9.086 9.086 8.251 0.835 RESID 32 (I): N 118.468 118.468 125.715 -7.247 RESID 32 (I): HA 5.102 5.102 4.441 0.661 RESID 32 (I): C 176.300 176.300 174.752 1.548 RESID 32 (I): CA 59.604 59.604 60.788 -1.184 RESID 32 (I): CB 41.416 41.416 38.722 2.694 RESID 32 (I): H 8.175 8.175 7.973 0.202 RESID 33 (F): N 123.926 123.926 127.585 -3.659 RESID 33 (F): HA 5.407 5.407 5.590 -0.183 RESID 33 (F): C 176.695 176.695 175.878 0.817 RESID 33 (F): CA 56.627 56.627 55.095 1.532 RESID 33 (F): CB 41.583 41.583 39.926 1.657 RESID 33 (F): H 9.277 9.277 8.816 0.461 RESID 34 (M): N 120.519 120.519 125.419 -4.900 RESID 34 (M): HA 5.517 5.517 5.419 0.098 RESID 34 (M): C 177.123 177.123 174.905 2.218 RESID 34 (M): CA 53.515 53.515 55.267 -1.752 RESID 34 (M): CB 36.447 36.447 34.802 1.645 RESID 34 (M): H 8.606 8.606 8.871 -0.265 RESID 35 (F): N 118.119 118.119 121.800 -3.681 RESID 35 (F): HA 4.642 4.642 5.230 -0.588 RESID 35 (F): C 175.188 175.188 174.286 0.902 RESID 35 (F): CA 56.100 56.100 55.582 0.518 RESID 35 (F): CB 41.450 41.450 40.767 0.683 RESID 35 (F): H 8.832 8.832 8.610 0.222 RESID 36 (E): N 120.598 120.598 123.376 -2.778 RESID 36 (E): HA 4.890 4.890 4.405 0.485 RESID 36 (E): C 179.258 179.258 175.534 3.724 RESID 36 (E): CA 57.184 57.184 55.752 1.432 RESID 36 (E): CB 30.844 30.844 30.267 0.577 RESID 36 (E): H 9.421 9.421 8.892 0.529 RESID 37 (V): N 122.817 122.817 120.037 2.780 RESID 37 (V): HA 4.230 4.230 4.165 0.065 RESID 37 (V): C 176.550 176.550 177.263 -0.713 RESID 37 (V): CA 65.923 65.923 62.167 3.756 RESID 37 (V): H 9.005 9.005 7.459 1.546 RESID 38 (G): N 109.660 109.660 108.916 0.744 RESID 38 (G): C 173.860 173.860 173.457 0.403 RESID 38 (G): CA 44.560 44.560 45.304 -0.744 RESID 38 (G): H 8.440 8.440 8.595 -0.155 RESID 39 (D): N 119.440 119.440 120.686 -1.246 RESID 39 (D): HA 4.910 4.910 4.316 0.594 RESID 39 (D): C 177.550 177.550 175.757 1.793 RESID 39 (D): CA 54.420 54.420 54.145 0.275 RESID 39 (D): CB 37.150 37.150 39.404 -2.254 RESID 39 (D): H 8.330 8.330 7.581 0.749 RESID 40 (F): N 123.361 123.361 119.804 3.557 RESID 40 (F): HA 4.620 4.620 4.470 0.150 RESID 40 (F): CA 56.250 56.250 57.565 -1.315 RESID 40 (F): CB 36.150 36.150 38.633 -2.483 RESID 40 (F): H 7.949 7.949 6.551 1.398 RESID 41 (S): N 121.483 121.483 116.306 5.177 RESID 41 (S): HA 4.492 4.492 4.198 0.294 RESID 41 (S): C 174.554 174.554 175.894 -1.340 RESID 41 (S): CA 59.660 59.660 60.019 -0.359 RESID 41 (S): CB 63.220 63.220 63.136 0.083 RESID 41 (S): H 8.519 8.519 8.309 0.210 RESID 42 (N): N 118.920 118.920 117.540 1.380 RESID 42 (N): HA 4.910 4.910 4.643 0.267 RESID 42 (N): CA 53.490 53.490 54.269 -0.779 RESID 42 (N): CB 38.120 38.120 38.344 -0.224 RESID 42 (N): H 8.330 8.330 8.152 0.178 RESID 43 (I): N 121.540 121.540 121.291 0.249 RESID 43 (I): HA 4.180 4.180 3.843 0.337 RESID 43 (I): CA 60.110 60.110 66.246 -6.136 RESID 43 (I): CB 38.440 38.440 35.162 3.278 RESID 43 (I): H 8.293 8.293 7.159 1.134 RESID 44 (P): HA 4.461 4.461 4.336 0.125 RESID 44 (P): C 176.465 176.465 178.371 -1.906 RESID 44 (P): CA 65.358 65.358 64.903 0.455 RESID 44 (P): CB 30.441 30.441 31.001 -0.560 RESID 45 (K): N 116.236 116.236 119.163 -2.927 RESID 45 (K): HA 4.128 4.128 4.151 -0.023 RESID 45 (K): C 181.467 181.467 178.330 3.137 RESID 45 (K): CA 59.712 59.712 58.615 1.097 RESID 45 (K): CB 33.281 33.281 32.552 0.729 RESID 45 (K): H 7.270 7.270 7.838 -0.568 RESID 46 (S): N 116.059 116.059 116.138 -0.079 RESID 46 (S): HA 4.080 4.080 4.211 -0.131 RESID 46 (S): C 177.432 177.432 176.874 0.558 RESID 46 (S): CA 63.202 63.202 60.964 2.238 RESID 46 (S): CB 62.118 62.118 62.989 -0.871 RESID 46 (S): H 8.293 8.293 7.761 0.532 RESID 47 (A): N 126.579 126.579 124.156 2.423 RESID 47 (A): HA 4.128 4.128 4.242 -0.114 RESID 47 (A): C 181.528 181.528 177.945 3.583 RESID 47 (A): CA 55.704 55.704 54.553 1.151 RESID 47 (A): CB 18.326 18.326 18.213 0.113 RESID 47 (A): H 6.990 6.990 7.697 -0.707 RESID 48 (E): N 117.980 117.980 117.180 0.800 RESID 48 (E): HA 4.062 4.062 3.230 0.832 RESID 48 (E): C 180.822 180.822 177.342 3.480 RESID 48 (E): CA 59.100 59.100 57.531 1.569 RESID 48 (E): CB 29.770 29.770 29.390 0.380 RESID 48 (E): H 7.863 7.863 7.498 0.365 RESID 49 (F): N 122.179 122.179 117.448 4.731 RESID 49 (F): HA 4.117 4.117 4.191 -0.074 RESID 49 (F): C 179.580 179.580 176.745 2.835 RESID 49 (F): CA 57.813 57.813 60.381 -2.568 RESID 49 (F): CB 41.695 41.695 39.176 2.519 RESID 49 (F): H 8.341 8.341 7.776 0.565 RESID 50 (I): N 117.469 117.469 117.573 -0.104 RESID 50 (I): HA 3.533 3.533 4.028 -0.495 RESID 50 (I): C 179.698 179.698 176.373 3.325 RESID 50 (I): CA 62.884 62.884 62.385 0.499 RESID 50 (I): CB 36.669 36.669 38.016 -1.347 RESID 50 (I): H 8.322 8.322 7.242 1.080 RESID 51 (Q): N 117.190 117.190 117.990 -0.800 RESID 51 (Q): HA 4.261 4.261 4.559 -0.298 RESID 51 (Q): C 182.627 182.627 175.842 6.785 RESID 51 (Q): CA 58.862 58.862 54.848 4.014 RESID 51 (Q): CB 28.451 28.451 32.049 -3.598 RESID 51 (Q): H 7.887 7.887 7.778 0.109 RESID 52 (S): N 117.670 117.670 120.993 -3.323 RESID 52 (S): HA 4.137 4.137 4.267 -0.130 RESID 52 (S): CA 61.401 61.401 60.787 0.614 RESID 52 (S): CB 62.615 62.615 63.396 -0.781 RESID 52 (S): H 8.556 8.556 8.741 -0.185 RESID 53 (K): N 119.008 119.008 121.311 -2.303 RESID 53 (K): HA 4.170 4.170 4.346 -0.176 RESID 53 (K): C 177.911 177.911 175.413 2.498 RESID 53 (K): CA 54.662 54.662 56.146 -1.484 RESID 53 (K): CB 32.652 32.652 33.436 -0.784 RESID 53 (K): H 7.064 7.064 7.484 -0.419 RESID 54 (G): N 105.188 105.188 112.483 -7.295 RESID 54 (G): C 175.528 175.528 173.645 1.883 RESID 54 (G): CA 45.118 45.118 45.835 -0.717 RESID 54 (G): H 7.548 7.548 8.624 -1.076 RESID 55 (H): N 118.294 118.294 122.082 -3.788 RESID 55 (H): HA 4.947 4.947 4.667 0.280 RESID 55 (H): C 175.240 175.240 174.229 1.011 RESID 55 (H): CA 54.847 54.847 55.488 -0.641 RESID 55 (H): CB 31.315 31.315 29.176 2.139 RESID 55 (H): H 6.998 6.998 8.098 -1.100 RESID 56 (E): N 118.205 118.205 125.961 -7.756 RESID 56 (E): HA 4.666 4.666 4.455 0.211 RESID 56 (E): C 176.766 176.766 174.923 1.843 RESID 56 (E): CA 55.162 55.162 54.962 0.200 RESID 56 (E): CB 33.110 33.110 32.313 0.797 RESID 56 (E): H 8.509 8.509 8.068 0.441 RESID 57 (L): N 127.769 127.769 127.594 0.175 RESID 57 (L): HA 4.786 4.786 4.696 0.090 RESID 57 (L): C 177.854 177.854 177.761 0.093 RESID 57 (L): CA 53.780 53.780 53.828 -0.048 RESID 57 (L): CB 42.676 42.676 40.444 2.232 RESID 57 (L): H 8.978 8.978 8.805 0.173 RESID 58 (L): N 128.364 128.364 125.012 3.352 RESID 58 (L): HA 4.402 4.402 4.021 0.381 RESID 58 (L): C 179.469 179.469 177.462 2.007 RESID 58 (L): CA 56.534 56.534 57.189 -0.655 RESID 58 (L): CB 42.371 42.371 42.577 -0.206 RESID 58 (L): H 9.128 9.128 8.206 0.922 RESID 59 (N): N 113.622 113.622 115.720 -2.098 RESID 59 (N): HA 4.918 4.918 4.879 0.039 RESID 59 (N): C 175.560 175.560 174.122 1.438 RESID 59 (N): CA 52.389 52.389 52.248 0.141 RESID 59 (N): CB 41.887 41.887 40.061 1.826 RESID 59 (N): H 7.574 7.574 7.973 -0.399 RESID 60 (S): N 118.134 118.134 120.197 -2.063 RESID 60 (S): HA 4.045 4.045 4.338 -0.293 RESID 60 (S): CA 56.925 56.925 58.300 -1.375 RESID 60 (S): CB 63.649 63.649 64.024 -0.375 RESID 60 (S): H 8.436 8.436 8.596 -0.160 RESID 61 (L): N 128.266 128.266 120.679 7.587 RESID 61 (L): HA 4.219 4.219 4.519 -0.300 RESID 61 (L): CA 55.106 55.106 55.722 -0.616 RESID 61 (L): CB 44.577 44.577 42.388 2.189 RESID 61 (L): H 8.725 8.725 8.297 0.428 RESID 62 (R): N 122.383 122.383 125.961 -3.578 RESID 62 (R): HA 4.312 4.312 4.269 0.043 RESID 62 (R): C 176.560 176.560 175.340 1.220 RESID 62 (R): CA 57.290 57.290 54.828 2.462 RESID 62 (R): CB 30.828 30.828 27.952 2.876 RESID 62 (R): H 7.303 7.303 9.066 -1.763 RESID 63 (F): N 120.560 120.560 120.563 -0.003 RESID 63 (F): HA 4.613 4.613 4.649 -0.036 RESID 63 (F): CA 61.377 61.377 56.637 4.740 RESID 63 (F): CB 39.908 39.908 39.153 0.755 RESID 63 (F): H 8.321 8.321 8.056 0.265 RESID 64 (N): N 117.616 117.616 113.351 4.265 RESID 64 (N): HA 4.377 4.377 4.037 0.340 RESID 64 (N): C 176.642 176.642 174.074 2.568 RESID 64 (N): CA 53.465 53.465 54.171 -0.706 RESID 64 (N): CB 37.450 37.450 36.891 0.559 RESID 64 (N): H 8.101 8.101 8.297 -0.196 RESID 65 (Q): N 115.548 115.548 117.272 -1.724 RESID 65 (Q): HA 4.275 4.275 4.420 -0.145 RESID 65 (Q): C 178.411 178.411 174.485 3.926 RESID 65 (Q): CA 59.127 59.127 54.575 4.553 RESID 65 (Q): CB 28.650 28.650 31.254 -2.604 RESID 65 (Q): H 8.330 8.330 7.527 0.803 RESID 66 (A): N 120.802 120.802 123.641 -2.839 RESID 66 (A): HA 4.652 4.652 4.271 0.381 RESID 66 (A): C 178.893 178.893 177.126 1.767 RESID 66 (A): CA 52.751 52.751 52.392 0.359 RESID 66 (A): CB 21.705 21.705 19.398 2.308 RESID 66 (A): H 8.346 8.346 8.379 -0.033 RESID 67 (D): N 118.909 118.909 118.968 -0.059 RESID 67 (D): HA 4.612 4.612 4.380 0.232 RESID 67 (D): C 175.639 175.639 175.297 0.342 RESID 67 (D): CA 54.726 54.726 54.746 -0.020 RESID 67 (D): CB 45.152 45.152 40.260 4.893 RESID 67 (D): H 8.117 8.117 8.319 -0.202 RESID 68 (W): HA 4.477 4.477 4.786 -0.309 RESID 68 (W): CA 56.253 56.253 55.740 0.512 RESID 68 (W): CB 33.719 33.719 33.215 0.505 RESID 68 (W): H 8.310 8.310 7.573 0.737 RESID 69 (T): N 114.495 114.495 110.970 3.525 RESID 69 (T): HA 5.605 5.605 4.859 0.746 RESID 69 (T): C 176.005 176.005 173.163 2.842 RESID 69 (T): CA 58.855 58.855 61.119 -2.264 RESID 69 (T): CB 72.755 72.755 70.508 2.247 RESID 69 (T): H 7.985 7.985 8.118 -0.133 RESID 70 (I): N 114.448 114.448 125.734 -11.286 RESID 70 (I): HA 5.384 5.384 4.734 0.650 RESID 70 (I): C 175.751 175.751 174.025 1.726 RESID 70 (I): CA 59.637 59.637 58.897 0.740 RESID 70 (I): CB 41.689 41.689 42.161 -0.472 RESID 70 (I): H 8.807 8.807 8.330 0.477 RESID 71 (V): N 124.084 124.084 126.436 -2.352 RESID 71 (V): HA 5.012 5.012 4.626 0.386 RESID 71 (V): C 177.625 177.625 174.684 2.941 RESID 71 (V): CA 61.647 61.647 60.871 0.776 RESID 71 (V): CB 32.482 32.482 32.505 -0.023 RESID 71 (V): H 8.500 8.500 8.482 0.018 RESID 72 (V): N 127.753 127.753 124.248 3.505 RESID 72 (V): HA 5.147 5.147 4.433 0.714 RESID 72 (V): C 175.444 175.444 175.098 0.346 RESID 72 (V): CA 60.252 60.252 60.578 -0.327 RESID 72 (V): CB 37.425 37.425 33.868 3.557 RESID 72 (V): H 9.280 9.280 8.239 1.041 RESID 73 (R): N 125.839 125.839 126.537 -0.698 RESID 73 (R): HA 5.458 5.458 5.200 0.258 RESID 73 (R): C 177.981 177.981 176.181 1.800 RESID 73 (R): CA 53.788 53.788 54.082 -0.294 RESID 73 (R): CB 33.855 33.855 31.061 2.794 RESID 73 (R): H 9.194 9.194 8.337 0.857 RESID 74 (K): N 129.522 129.522 125.159 4.363 RESID 74 (K): HA 4.323 4.323 4.213 0.110 RESID 74 (K): C 178.340 178.340 175.998 2.342 RESID 74 (K): CA 55.983 55.983 57.786 -1.803 RESID 74 (K): CB 33.103 33.103 33.634 -0.531 RESID 74 (K): H 10.930 10.930 8.372 2.558 RESID 75 (K): N 131.817 131.817 118.280 13.537 RESID 75 (K): HA 4.489 4.489 4.551 -0.062 RESID 75 (K): CA 55.927 55.927 55.720 0.207 RESID 75 (K): CB 29.730 29.730 35.112 -5.382 RESID 75 (K): H 10.873 10.873 8.240 2.633 N HA C CA CB H RESID 3 (R): 4.005 -0.066 2.182 -0.905 0.055 0.005 RESID 4 (F): 3.452 -0.078 2.117 -0.757 -0.950 -0.572 RESID 5 (D): -5.202 -0.537 2.133 -0.905 -0.158 0.471 RESID 6 (L): -2.087 -0.194 ----- 0.630 0.905 -0.100 RESID 7 (R): 0.052 0.080 2.160 -3.866 0.677 0.001 RESID 8 (P): ----- 0.038 2.376 1.966 -0.042 ----- RESID 9 (L): -7.630 -0.091 2.768 0.064 -2.198 0.130 RESID 10 (K): -6.762 -0.378 2.965 2.168 0.619 0.009 RESID 11 (A): 1.515 0.407 0.489 0.158 0.684 0.192 RESID 12 (G): -1.050 ----- 3.744 1.846 ----- -0.890 RESID 13 (I): 1.299 -0.155 0.116 -1.862 -1.943 0.964 RESID 14 (F): -0.515 -0.799 2.541 2.741 -0.239 -0.239 RESID 15 (E): 2.253 0.781 4.087 2.828 -0.734 0.068 RESID 16 (R): 2.180 0.297 0.510 -1.453 -0.770 0.821 RESID 17 (L): 0.177 -0.496 1.197 2.708 1.327 -0.422 RESID 18 (E): -2.690 0.555 1.434 0.496 0.239 0.033 RESID 19 (E): 0.288 0.040 2.042 0.895 0.752 0.480 RESID 20 (L): -0.967 -0.188 2.679 0.048 0.094 1.279 RESID 21 (I): 0.146 -0.106 4.766 3.263 0.610 0.674 RESID 22 (E): -3.223 -0.019 2.667 0.411 0.714 0.723 RESID 23 (K): -2.980 0.345 2.134 -0.839 2.142 1.313 RESID 24 (E): -1.884 0.587 0.124 -1.012 0.448 0.585 RESID 25 (M): -2.890 0.576 0.650 -0.291 5.216 -0.540 RESID 26 (Q): 1.365 -0.005 -0.339 -3.491 -0.106 1.102 RESID 27 (P): ----- -0.418 1.508 0.187 -0.987 ----- RESID 28 (N): 4.744 -0.743 5.401 2.984 -0.563 0.218 RESID 29 (E): 3.507 -0.254 1.551 1.981 -1.630 0.674 RESID 30 (V): 2.627 0.537 2.361 -0.013 -0.663 -0.390 RESID 31 (A): -3.160 -0.061 0.110 1.411 3.248 0.835 RESID 32 (I): -7.247 0.661 1.548 -1.184 2.694 0.202 RESID 33 (F): -3.659 -0.183 0.817 1.532 1.657 0.461 RESID 34 (M): -4.900 0.098 2.218 -1.752 1.645 -0.265 RESID 35 (F): -3.681 -0.588 0.902 0.518 0.683 0.222 RESID 36 (E): -2.778 0.485 3.724 1.432 0.577 0.529 RESID 37 (V): 2.780 0.065 -0.713 3.756 ----- 1.546 RESID 38 (G): 0.744 ----- 0.403 -0.744 ----- -0.155 RESID 39 (D): -1.246 0.594 1.793 0.275 -2.254 0.749 RESID 40 (F): 3.557 0.150 ----- -1.315 -2.483 1.398 RESID 41 (S): 5.177 0.294 -1.340 -0.359 0.083 0.210 RESID 42 (N): 1.380 0.267 ----- -0.779 -0.224 0.178 RESID 43 (I): 0.249 0.337 ----- -6.136 3.278 1.134 RESID 44 (P): ----- 0.125 -1.906 0.455 -0.560 ----- RESID 45 (K): -2.927 -0.023 3.137 1.097 0.729 -0.568 RESID 46 (S): -0.079 -0.131 0.558 2.238 -0.871 0.532 RESID 47 (A): 2.423 -0.114 3.583 1.151 0.113 -0.707 RESID 48 (E): 0.800 0.832 3.480 1.569 0.380 0.365 RESID 49 (F): 4.731 -0.074 2.835 -2.568 2.519 0.565 RESID 50 (I): -0.104 -0.495 3.325 0.499 -1.347 1.080 RESID 51 (Q): -0.800 -0.298 6.785 4.014 -3.598 0.109 RESID 52 (S): -3.323 -0.130 ----- 0.614 -0.781 -0.185 RESID 53 (K): -2.303 -0.176 2.498 -1.484 -0.784 -0.419 RESID 54 (G): -7.295 ----- 1.883 -0.717 ----- -1.076 RESID 55 (H): -3.788 0.280 1.011 -0.641 2.139 -1.100 RESID 56 (E): -7.756 0.211 1.843 0.200 0.797 0.441 RESID 57 (L): 0.175 0.090 0.093 -0.048 2.232 0.173 RESID 58 (L): 3.352 0.381 2.007 -0.655 -0.206 0.922 RESID 59 (N): -2.098 0.039 1.438 0.141 1.826 -0.399 RESID 60 (S): -2.063 -0.293 ----- -1.375 -0.375 -0.160 RESID 61 (L): 7.587 -0.300 ----- -0.616 2.189 0.428 RESID 62 (R): -3.578 0.043 1.220 2.462 2.876 -1.763 RESID 63 (F): -0.003 -0.036 ----- 4.740 0.755 0.265 RESID 64 (N): 4.265 0.340 2.568 -0.706 0.559 -0.196 RESID 65 (Q): -1.724 -0.145 3.926 4.553 -2.604 0.803 RESID 66 (A): -2.839 0.381 1.767 0.359 2.308 -0.033 RESID 67 (D): -0.059 0.232 0.342 -0.020 4.893 -0.202 RESID 68 (W): ----- -0.309 ----- 0.512 0.505 0.737 RESID 69 (T): 3.525 0.746 2.842 -2.264 2.247 -0.133 RESID 70 (I): -11.286 0.650 1.726 0.740 -0.472 0.477 RESID 71 (V): -2.352 0.386 2.941 0.776 -0.023 0.018 RESID 72 (V): 3.505 0.714 0.346 -0.327 3.557 1.041 RESID 73 (R): -0.698 0.258 1.800 -0.294 2.794 0.857 RESID 74 (K): 4.363 0.110 2.342 -1.803 -0.531 2.558 RESID 75 (K): 13.537 -0.062 ----- 0.207 -5.382 2.633 DATA CS_STAT_INFO N RMS: 4.109 ppm Count: 70 Average Difference: 0.294 +/- 4.128 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 76 Average Difference: -0.074 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 2.429 ppm Count: 64 Average Difference: -1.902 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 1.882 ppm Count: 74 Average Difference: -0.261 +/- 1.876 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 70 Average Difference: -0.453 +/- 1.861 ppm DATA CS_STAT_INFO HN RMS: 0.798 ppm Count: 71 Average Difference: -0.302 +/- 0.744 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.056 7.343 RESID 2 (K): HA 3.954 3.954 4.681 -0.727 RESID 2 (K): C 175.826 175.826 174.331 1.495 RESID 2 (K): CA 57.475 57.475 55.876 1.599 RESID 2 (K): CB 34.009 34.009 33.256 0.753 RESID 2 (K): H 9.167 9.167 8.298 0.869 RESID 3 (R): N 121.207 121.207 118.486 2.721 RESID 3 (R): HA 4.797 4.797 4.851 -0.054 RESID 3 (R): C 176.719 176.719 174.191 2.528 RESID 3 (R): CA 54.082 54.082 55.282 -1.200 RESID 3 (R): CB 32.816 32.816 32.774 0.042 RESID 3 (R): H 7.705 7.705 7.768 -0.063 RESID 4 (F): N 124.380 124.380 119.862 4.518 RESID 4 (F): HA 4.729 4.729 4.836 -0.107 RESID 4 (F): C 176.180 176.180 173.699 2.481 RESID 4 (F): CA 56.584 56.584 56.929 -0.345 RESID 4 (F): CB 41.758 41.758 43.393 -1.635 RESID 4 (F): H 8.913 8.913 9.384 -0.471 RESID 5 (D): N 123.331 123.331 128.403 -5.072 RESID 5 (D): HA 4.390 4.390 4.903 -0.513 RESID 5 (D): C 177.524 177.524 175.399 2.125 RESID 5 (D): CA 53.344 53.344 54.363 -1.019 RESID 5 (D): CB 41.043 41.043 41.324 -0.281 RESID 5 (D): H 9.113 9.113 8.600 0.513 RESID 6 (L): N 122.540 122.540 124.850 -2.310 RESID 6 (L): HA 4.304 4.304 4.518 -0.214 RESID 6 (L): CA 55.260 55.260 53.837 1.423 RESID 6 (L): CB 42.680 42.680 41.520 1.159 RESID 6 (L): H 8.305 8.305 8.351 -0.046 RESID 7 (R): N 121.715 121.715 122.359 -0.644 RESID 7 (R): HA 4.156 4.156 4.065 0.091 RESID 7 (R): C 177.664 177.664 175.386 2.278 RESID 7 (R): CA 56.463 56.463 60.923 -4.460 RESID 7 (R): CB 29.315 29.315 28.700 0.615 RESID 7 (R): H 8.293 8.293 7.847 0.446 RESID 8 (P): HA 4.365 4.365 4.350 0.015 RESID 8 (P): C 178.886 178.886 176.723 2.163 RESID 8 (P): CA 65.193 65.193 63.269 1.925 RESID 8 (P): CB 31.566 31.566 31.680 -0.114 RESID 9 (L): N 114.107 114.107 120.517 -6.410 RESID 9 (L): HA 4.175 4.175 4.354 -0.179 RESID 9 (L): C 178.897 178.897 175.998 2.899 RESID 9 (L): CA 54.878 54.878 54.877 0.001 RESID 9 (L): CB 41.222 41.222 43.709 -2.486 RESID 9 (L): H 7.310 7.310 7.327 -0.017 RESID 10 (K): N 116.563 116.563 119.227 -2.664 RESID 10 (K): HA 3.823 3.823 4.448 -0.625 RESID 10 (K): C 178.805 178.805 176.025 2.780 RESID 10 (K): CA 57.693 57.693 54.529 3.164 RESID 10 (K): CB 34.124 34.124 33.874 0.250 RESID 10 (K): H 8.132 8.132 8.168 -0.036 RESID 11 (A): N 124.134 124.134 123.162 0.972 RESID 11 (A): HA 4.399 4.399 3.930 0.469 RESID 11 (A): C 178.877 178.877 178.379 0.498 RESID 11 (A): CA 53.292 53.292 52.321 0.971 RESID 11 (A): CB 19.310 19.310 18.669 0.641 RESID 11 (A): H 8.239 8.239 8.384 -0.145 RESID 12 (G): N 108.661 108.661 111.758 -3.097 RESID 12 (G): C 178.614 178.614 175.248 3.366 RESID 12 (G): CA 47.640 47.640 45.677 1.963 RESID 12 (G): H 8.186 8.186 8.915 -0.729 RESID 13 (I): N 123.465 123.465 124.179 -0.714 RESID 13 (I): HA 4.150 4.150 4.258 -0.108 RESID 13 (I): C 177.234 177.234 176.686 0.548 RESID 13 (I): CA 60.500 60.500 62.514 -2.014 RESID 13 (I): CB 36.970 36.970 38.509 -1.539 RESID 13 (I): H 8.309 8.309 7.401 0.908 RESID 14 (F): N 119.560 119.560 120.355 -0.795 RESID 14 (F): HA 3.354 3.354 4.163 -0.809 RESID 14 (F): C 179.301 179.301 176.720 2.581 RESID 14 (F): CA 63.883 63.883 61.277 2.606 RESID 14 (F): CB 37.608 37.608 37.887 -0.279 RESID 14 (F): H 7.801 7.801 8.120 -0.319 RESID 15 (E): N 121.567 121.567 119.894 1.673 RESID 15 (E): HA 4.260 4.260 3.416 0.844 RESID 15 (E): C 181.428 181.428 177.704 3.724 RESID 15 (E): CA 60.579 60.579 58.273 2.307 RESID 15 (E): CB 28.158 28.158 28.777 -0.619 RESID 15 (E): H 8.331 8.331 8.110 0.221 RESID 16 (R): N 121.602 121.602 119.284 2.318 RESID 16 (R): HA 4.104 4.104 3.691 0.413 RESID 16 (R): C 179.418 179.418 178.909 0.509 RESID 16 (R): CA 56.877 56.877 59.002 -2.125 RESID 16 (R): CB 29.397 29.397 29.824 -0.427 RESID 16 (R): H 8.240 8.240 7.675 0.565 RESID 17 (L): N 119.769 119.769 119.806 -0.037 RESID 17 (L): HA 3.619 3.619 4.059 -0.440 RESID 17 (L): C 179.136 179.136 177.900 1.236 RESID 17 (L): CA 59.104 59.104 56.978 2.126 RESID 17 (L): CB 42.770 42.770 41.221 1.550 RESID 17 (L): H 8.134 8.134 8.390 -0.256 RESID 18 (E): N 115.547 115.547 118.462 -2.915 RESID 18 (E): HA 3.889 3.889 3.334 0.555 RESID 18 (E): C 179.643 179.643 178.175 1.468 RESID 18 (E): CA 59.929 59.929 59.445 0.484 RESID 18 (E): CB 29.170 29.170 28.852 0.317 RESID 18 (E): H 7.674 7.674 7.547 0.127 RESID 19 (E): N 119.211 119.211 118.888 0.323 RESID 19 (E): HA 4.047 4.047 4.002 0.045 RESID 19 (E): C 180.374 180.374 178.097 2.277 RESID 19 (E): CA 59.441 59.441 58.407 1.034 RESID 19 (E): CB 30.269 30.269 29.453 0.816 RESID 19 (E): H 7.782 7.782 7.290 0.492 RESID 20 (L): N 119.264 119.264 120.062 -0.798 RESID 20 (L): HA 3.761 3.761 3.931 -0.170 RESID 20 (L): C 181.666 181.666 178.883 2.783 RESID 20 (L): CA 57.862 57.862 57.801 0.061 RESID 20 (L): CB 42.111 42.111 41.963 0.148 RESID 20 (L): H 8.507 8.507 7.093 1.414 RESID 21 (I): N 117.879 117.879 117.638 0.241 RESID 21 (I): HA 3.697 3.697 3.813 -0.116 RESID 21 (I): C 181.696 181.696 176.978 4.718 RESID 21 (I): CA 65.174 65.174 61.825 3.349 RESID 21 (I): CB 38.420 38.420 37.877 0.543 RESID 21 (I): H 7.750 7.750 6.999 0.751 RESID 22 (E): N 116.656 116.656 120.278 -3.622 RESID 22 (E): HA 3.891 3.891 3.899 -0.008 RESID 22 (E): C 180.424 180.424 178.434 1.990 RESID 22 (E): CA 59.864 59.864 59.767 0.097 RESID 22 (E): CB 30.047 30.047 29.364 0.683 RESID 22 (E): H 8.203 8.203 7.537 0.666 RESID 23 (K): N 113.426 113.426 117.715 -4.289 RESID 23 (K): HA 4.392 4.392 4.026 0.366 RESID 23 (K): C 180.639 180.639 179.379 1.260 RESID 23 (K): CA 57.952 57.952 59.187 -1.235 RESID 23 (K): CB 34.655 34.655 32.181 2.474 RESID 23 (K): H 8.713 8.713 7.437 1.276 RESID 24 (E): N 115.943 115.943 118.655 -2.712 RESID 24 (E): HA 4.730 4.730 4.121 0.609 RESID 24 (E): C 177.407 177.407 177.029 0.378 RESID 24 (E): CA 56.241 56.241 57.506 -1.265 RESID 24 (E): CB 30.664 30.664 30.023 0.641 RESID 24 (E): H 8.225 8.225 7.656 0.569 RESID 25 (M): N 115.075 115.075 118.258 -3.183 RESID 25 (M): HA 4.832 4.832 4.352 0.480 RESID 25 (M): C 177.286 177.286 175.850 1.436 RESID 25 (M): CA 55.022 55.022 55.889 -0.867 RESID 25 (M): CB 37.416 37.416 33.169 4.247 RESID 25 (M): H 6.860 6.860 7.250 -0.391 RESID 26 (Q): N 122.801 122.801 121.501 1.300 RESID 26 (Q): HA 4.345 4.345 4.315 0.030 RESID 26 (Q): C 175.718 175.718 175.965 -0.247 RESID 26 (Q): CA 52.909 52.909 56.454 -3.545 RESID 26 (Q): CB 28.417 28.417 28.770 -0.353 RESID 26 (Q): H 9.264 9.264 8.574 0.690 RESID 27 (P): HA 3.915 3.915 4.311 -0.396 RESID 27 (P): C 177.450 177.450 175.821 1.629 RESID 27 (P): CA 64.908 64.908 64.814 0.093 RESID 27 (P): CB 31.265 31.265 32.264 -0.999 RESID 28 (N): N 118.995 118.995 113.885 5.110 RESID 28 (N): HA 4.475 4.475 5.175 -0.700 RESID 28 (N): C 179.421 179.421 174.275 5.146 RESID 28 (N): CA 55.368 55.368 52.522 2.846 RESID 28 (N): CB 38.967 38.967 39.937 -0.970 RESID 28 (N): H 8.458 8.458 8.166 0.292 RESID 29 (E): N 123.128 123.128 120.197 2.931 RESID 29 (E): HA 4.291 4.291 4.594 -0.303 RESID 29 (E): C 175.883 175.883 174.398 1.485 RESID 29 (E): CA 56.876 56.876 54.652 2.224 RESID 29 (E): CB 31.863 31.863 33.263 -1.400 RESID 29 (E): H 8.294 8.294 7.809 0.485 RESID 30 (V): N 123.635 123.635 119.454 4.181 RESID 30 (V): HA 5.293 5.293 4.696 0.597 RESID 30 (V): C 177.201 177.201 174.753 2.448 RESID 30 (V): CA 60.562 60.562 59.950 0.612 RESID 30 (V): CB 33.419 33.419 33.538 -0.119 RESID 30 (V): H 8.067 8.067 8.381 -0.314 RESID 31 (A): N 127.391 127.391 130.018 -2.627 RESID 31 (A): HA 4.919 4.919 4.931 -0.012 RESID 31 (A): C 176.179 176.179 176.045 0.134 RESID 31 (A): CA 51.470 51.470 50.030 1.440 RESID 31 (A): CB 24.772 24.772 21.261 3.511 RESID 31 (A): H 9.086 9.086 8.254 0.832 RESID 32 (I): N 118.468 118.468 125.790 -7.322 RESID 32 (I): HA 5.102 5.102 4.400 0.702 RESID 32 (I): C 176.300 176.300 174.670 1.630 RESID 32 (I): CA 59.604 59.604 60.787 -1.183 RESID 32 (I): CB 41.416 41.416 38.654 2.762 RESID 32 (I): H 8.175 8.175 7.978 0.197 RESID 33 (F): N 123.926 123.926 127.638 -3.712 RESID 33 (F): HA 5.407 5.407 5.554 -0.147 RESID 33 (F): C 176.695 176.695 175.915 0.780 RESID 33 (F): CA 56.627 56.627 55.167 1.460 RESID 33 (F): CB 41.583 41.583 39.618 1.964 RESID 33 (F): H 9.277 9.277 8.904 0.373 RESID 34 (M): N 120.519 120.519 125.493 -4.974 RESID 34 (M): HA 5.517 5.517 5.383 0.134 RESID 34 (M): C 177.123 177.123 174.892 2.231 RESID 34 (M): CA 53.515 53.515 55.571 -2.056 RESID 34 (M): CB 36.447 36.447 34.927 1.520 RESID 34 (M): H 8.606 8.606 8.837 -0.231 RESID 35 (F): N 118.119 118.119 121.939 -3.820 RESID 35 (F): HA 4.642 4.642 5.178 -0.536 RESID 35 (F): C 175.188 175.188 174.053 1.135 RESID 35 (F): CA 56.100 56.100 55.910 0.190 RESID 35 (F): CB 41.450 41.450 40.919 0.531 RESID 35 (F): H 8.832 8.832 8.975 -0.143 RESID 36 (E): N 120.598 120.598 123.049 -2.451 RESID 36 (E): HA 4.890 4.890 4.283 0.607 RESID 36 (E): C 179.258 179.258 175.421 3.837 RESID 36 (E): CA 57.184 57.184 56.209 0.975 RESID 36 (E): CB 30.844 30.844 29.976 0.869 RESID 36 (E): H 9.421 9.421 8.869 0.552 RESID 37 (V): N 122.817 122.817 120.034 2.783 RESID 37 (V): HA 4.230 4.230 4.230 -0.000 RESID 37 (V): C 176.550 176.550 177.429 -0.879 RESID 37 (V): CA 65.923 65.923 62.238 3.685 RESID 37 (V): H 9.005 9.005 7.489 1.516 RESID 38 (G): N 109.660 109.660 111.512 -1.852 RESID 38 (G): C 173.860 173.860 173.478 0.382 RESID 38 (G): CA 44.560 44.560 45.059 -0.499 RESID 38 (G): H 8.440 8.440 8.740 -0.300 RESID 39 (D): N 119.440 119.440 124.358 -4.918 RESID 39 (D): HA 4.910 4.910 4.663 0.247 RESID 39 (D): C 177.550 177.550 175.300 2.250 RESID 39 (D): CA 54.420 54.420 53.897 0.523 RESID 39 (D): CB 37.150 37.150 42.819 -5.669 RESID 39 (D): H 8.330 8.330 8.035 0.295 RESID 40 (F): N 123.361 123.361 121.120 2.241 RESID 40 (F): HA 4.620 4.620 4.205 0.415 RESID 40 (F): CA 56.250 56.250 58.333 -2.083 RESID 40 (F): CB 36.150 36.150 39.090 -2.940 RESID 40 (F): H 7.949 7.949 7.758 0.191 RESID 41 (S): N 121.483 121.483 116.016 5.467 RESID 41 (S): HA 4.492 4.492 3.996 0.496 RESID 41 (S): C 174.554 174.554 175.150 -0.596 RESID 41 (S): CA 59.660 59.660 59.772 -0.112 RESID 41 (S): CB 63.220 63.220 62.532 0.688 RESID 41 (S): H 8.519 8.519 7.555 0.964 RESID 42 (N): N 118.920 118.920 118.469 0.451 RESID 42 (N): HA 4.910 4.910 4.645 0.265 RESID 42 (N): CA 53.490 53.490 54.478 -0.988 RESID 42 (N): CB 38.120 38.120 38.741 -0.621 RESID 42 (N): H 8.330 8.330 7.935 0.395 RESID 43 (I): N 121.540 121.540 121.738 -0.198 RESID 43 (I): HA 4.180 4.180 3.835 0.345 RESID 43 (I): CA 60.110 60.110 65.823 -5.713 RESID 43 (I): CB 38.440 38.440 35.194 3.246 RESID 43 (I): H 8.293 8.293 7.410 0.883 RESID 44 (P): HA 4.461 4.461 4.383 0.078 RESID 44 (P): C 176.465 176.465 178.628 -2.163 RESID 44 (P): CA 65.358 65.358 65.360 -0.002 RESID 44 (P): CB 30.441 30.441 31.075 -0.633 RESID 45 (K): N 116.236 116.236 118.919 -2.683 RESID 45 (K): HA 4.128 4.128 4.013 0.115 RESID 45 (K): C 181.467 181.467 178.625 2.842 RESID 45 (K): CA 59.712 59.712 59.492 0.220 RESID 45 (K): CB 33.281 33.281 32.036 1.245 RESID 45 (K): H 7.270 7.270 8.019 -0.749 RESID 46 (S): N 116.059 116.059 115.253 0.806 RESID 46 (S): HA 4.080 4.080 4.205 -0.125 RESID 46 (S): C 177.432 177.432 176.813 0.619 RESID 46 (S): CA 63.202 63.202 61.182 2.020 RESID 46 (S): CB 62.118 62.118 62.700 -0.582 RESID 46 (S): H 8.293 8.293 7.606 0.687 RESID 47 (A): N 126.579 126.579 124.312 2.267 RESID 47 (A): HA 4.128 4.128 4.246 -0.118 RESID 47 (A): C 181.528 181.528 178.326 3.202 RESID 47 (A): CA 55.704 55.704 54.358 1.347 RESID 47 (A): CB 18.326 18.326 18.220 0.106 RESID 47 (A): H 6.990 6.990 7.743 -0.753 RESID 48 (E): N 117.980 117.980 117.843 0.137 RESID 48 (E): HA 4.062 4.062 3.311 0.751 RESID 48 (E): C 180.822 180.822 178.557 2.265 RESID 48 (E): CA 59.100 59.100 57.674 1.426 RESID 48 (E): CB 29.770 29.770 29.433 0.337 RESID 48 (E): H 7.863 7.863 7.371 0.492 RESID 49 (F): N 122.179 122.179 118.567 3.612 RESID 49 (F): HA 4.117 4.117 4.153 -0.036 RESID 49 (F): C 179.580 179.580 176.921 2.659 RESID 49 (F): CA 57.813 57.813 60.689 -2.876 RESID 49 (F): CB 41.695 41.695 39.066 2.628 RESID 49 (F): H 8.341 8.341 7.636 0.705 RESID 50 (I): N 117.469 117.469 116.277 1.192 RESID 50 (I): HA 3.533 3.533 4.021 -0.488 RESID 50 (I): C 179.698 179.698 176.262 3.436 RESID 50 (I): CA 62.884 62.884 62.075 0.809 RESID 50 (I): CB 36.669 36.669 37.845 -1.176 RESID 50 (I): H 8.322 8.322 7.249 1.073 RESID 51 (Q): N 117.190 117.190 117.120 0.070 RESID 51 (Q): HA 4.261 4.261 4.409 -0.148 RESID 51 (Q): C 182.627 182.627 175.539 7.088 RESID 51 (Q): CA 58.862 58.862 55.527 3.335 RESID 51 (Q): CB 28.451 28.451 31.486 -3.035 RESID 51 (Q): H 7.887 7.887 7.354 0.533 RESID 52 (S): N 117.670 117.670 118.275 -0.605 RESID 52 (S): HA 4.137 4.137 4.212 -0.075 RESID 52 (S): CA 61.401 61.401 60.423 0.978 RESID 52 (S): CB 62.615 62.615 63.408 -0.793 RESID 52 (S): H 8.556 8.556 8.510 0.046 RESID 53 (K): N 119.008 119.008 119.891 -0.883 RESID 53 (K): HA 4.170 4.170 4.339 -0.169 RESID 53 (K): C 177.911 177.911 175.906 2.005 RESID 53 (K): CA 54.662 54.662 56.342 -1.679 RESID 53 (K): CB 32.652 32.652 34.138 -1.486 RESID 53 (K): H 7.064 7.064 7.630 -0.566 RESID 54 (G): N 105.188 105.188 112.321 -7.133 RESID 54 (G): C 175.528 175.528 173.542 1.986 RESID 54 (G): CA 45.118 45.118 45.345 -0.227 RESID 54 (G): H 7.548 7.548 8.704 -1.156 RESID 55 (H): N 118.294 118.294 119.283 -0.989 RESID 55 (H): HA 4.947 4.947 5.395 -0.448 RESID 55 (H): C 175.240 175.240 173.667 1.573 RESID 55 (H): CA 54.847 54.847 53.650 1.197 RESID 55 (H): CB 31.315 31.315 30.461 0.854 RESID 55 (H): H 6.998 6.998 8.000 -1.002 RESID 56 (E): N 118.205 118.205 124.938 -6.733 RESID 56 (E): HA 4.666 4.666 4.531 0.135 RESID 56 (E): C 176.766 176.766 174.815 1.951 RESID 56 (E): CA 55.162 55.162 54.845 0.317 RESID 56 (E): CB 33.110 33.110 33.148 -0.038 RESID 56 (E): H 8.509 8.509 8.095 0.414 RESID 57 (L): N 127.769 127.769 126.460 1.309 RESID 57 (L): HA 4.786 4.786 4.824 -0.038 RESID 57 (L): C 177.854 177.854 177.669 0.185 RESID 57 (L): CA 53.780 53.780 53.747 0.033 RESID 57 (L): CB 42.676 42.676 40.446 2.230 RESID 57 (L): H 8.978 8.978 8.795 0.183 RESID 58 (L): N 128.364 128.364 124.727 3.637 RESID 58 (L): HA 4.402 4.402 4.031 0.371 RESID 58 (L): C 179.469 179.469 177.255 2.214 RESID 58 (L): CA 56.534 56.534 57.534 -1.000 RESID 58 (L): CB 42.371 42.371 42.656 -0.285 RESID 58 (L): H 9.128 9.128 8.040 1.088 RESID 59 (N): N 113.622 113.622 114.563 -0.941 RESID 59 (N): HA 4.918 4.918 4.897 0.021 RESID 59 (N): C 175.560 175.560 174.424 1.136 RESID 59 (N): CA 52.389 52.389 52.305 0.084 RESID 59 (N): CB 41.887 41.887 40.629 1.258 RESID 59 (N): H 7.574 7.574 7.802 -0.228 RESID 60 (S): N 118.134 118.134 119.365 -1.231 RESID 60 (S): HA 4.045 4.045 4.359 -0.314 RESID 60 (S): CA 56.925 56.925 58.808 -1.883 RESID 60 (S): CB 63.649 63.649 64.009 -0.360 RESID 60 (S): H 8.436 8.436 8.494 -0.058 RESID 61 (L): N 128.266 128.266 117.235 11.031 RESID 61 (L): HA 4.219 4.219 5.039 -0.820 RESID 61 (L): CA 55.106 55.106 54.371 0.735 RESID 61 (L): CB 44.577 44.577 43.209 1.368 RESID 61 (L): H 8.725 8.725 8.389 0.336 RESID 62 (R): N 122.383 122.383 123.240 -0.857 RESID 62 (R): HA 4.312 4.312 4.135 0.177 RESID 62 (R): C 176.560 176.560 176.197 0.363 RESID 62 (R): CA 57.290 57.290 55.056 2.234 RESID 62 (R): CB 30.828 30.828 27.313 3.515 RESID 62 (R): H 7.303 7.303 9.129 -1.826 RESID 63 (F): N 120.560 120.560 123.235 -2.675 RESID 63 (F): HA 4.613 4.613 4.370 0.243 RESID 63 (F): CA 61.377 61.377 60.599 0.778 RESID 63 (F): CB 39.908 39.908 39.186 0.722 RESID 63 (F): H 8.321 8.321 8.177 0.144 RESID 64 (N): N 117.616 117.616 115.654 1.962 RESID 64 (N): HA 4.377 4.377 3.677 0.700 RESID 64 (N): C 176.642 176.642 175.672 0.970 RESID 64 (N): CA 53.465 53.465 54.494 -1.029 RESID 64 (N): CB 37.450 37.450 38.147 -0.697 RESID 64 (N): H 8.101 8.101 8.348 -0.247 RESID 65 (Q): N 115.548 115.548 118.626 -3.078 RESID 65 (Q): HA 4.275 4.275 4.303 -0.028 RESID 65 (Q): C 178.411 178.411 174.708 3.703 RESID 65 (Q): CA 59.127 59.127 55.234 3.893 RESID 65 (Q): CB 28.650 28.650 30.161 -1.511 RESID 65 (Q): H 8.330 8.330 7.492 0.838 RESID 66 (A): N 120.802 120.802 121.854 -1.052 RESID 66 (A): HA 4.652 4.652 4.262 0.390 RESID 66 (A): C 178.893 178.893 177.015 1.878 RESID 66 (A): CA 52.751 52.751 52.075 0.676 RESID 66 (A): CB 21.705 21.705 19.497 2.208 RESID 66 (A): H 8.346 8.346 8.200 0.146 RESID 67 (D): N 118.909 118.909 118.766 0.143 RESID 67 (D): HA 4.612 4.612 4.353 0.259 RESID 67 (D): C 175.639 175.639 175.555 0.084 RESID 67 (D): CA 54.726 54.726 54.688 0.038 RESID 67 (D): CB 45.152 45.152 39.746 5.406 RESID 67 (D): H 8.117 8.117 8.205 -0.088 RESID 68 (W): HA 4.477 4.477 4.888 -0.411 RESID 68 (W): CA 56.253 56.253 55.687 0.566 RESID 68 (W): CB 33.719 33.719 33.343 0.376 RESID 68 (W): H 8.310 8.310 7.501 0.809 RESID 69 (T): N 114.495 114.495 111.022 3.473 RESID 69 (T): HA 5.605 5.605 4.905 0.700 RESID 69 (T): C 176.005 176.005 173.028 2.977 RESID 69 (T): CA 58.855 58.855 60.899 -2.044 RESID 69 (T): CB 72.755 72.755 71.223 1.532 RESID 69 (T): H 7.985 7.985 8.169 -0.184 RESID 70 (I): N 114.448 114.448 124.838 -10.390 RESID 70 (I): HA 5.384 5.384 4.707 0.677 RESID 70 (I): C 175.751 175.751 173.913 1.838 RESID 70 (I): CA 59.637 59.637 59.045 0.592 RESID 70 (I): CB 41.689 41.689 41.788 -0.099 RESID 70 (I): H 8.807 8.807 8.284 0.523 RESID 71 (V): N 124.084 124.084 126.553 -2.469 RESID 71 (V): HA 5.012 5.012 4.662 0.350 RESID 71 (V): C 177.625 177.625 174.565 3.060 RESID 71 (V): CA 61.647 61.647 60.671 0.976 RESID 71 (V): CB 32.482 32.482 32.577 -0.095 RESID 71 (V): H 8.500 8.500 8.354 0.146 RESID 72 (V): N 127.753 127.753 124.228 3.525 RESID 72 (V): HA 5.147 5.147 4.687 0.460 RESID 72 (V): C 175.444 175.444 175.173 0.271 RESID 72 (V): CA 60.252 60.252 60.416 -0.164 RESID 72 (V): CB 37.425 37.425 34.339 3.086 RESID 72 (V): H 9.280 9.280 8.348 0.932 RESID 73 (R): N 125.839 125.839 126.488 -0.649 RESID 73 (R): HA 5.458 5.458 5.215 0.243 RESID 73 (R): C 177.981 177.981 175.973 2.008 RESID 73 (R): CA 53.788 53.788 54.239 -0.451 RESID 73 (R): CB 33.855 33.855 31.754 2.101 RESID 73 (R): H 9.194 9.194 8.672 0.522 RESID 74 (K): N 129.522 129.522 124.907 4.615 RESID 74 (K): HA 4.323 4.323 4.443 -0.120 RESID 74 (K): C 178.340 178.340 176.842 1.498 RESID 74 (K): CA 55.983 55.983 56.684 -0.701 RESID 74 (K): CB 33.103 33.103 33.942 -0.839 RESID 74 (K): H 10.930 10.930 8.242 2.688 RESID 75 (K): N 131.817 131.817 117.970 13.847 RESID 75 (K): HA 4.489 4.489 4.578 -0.089 RESID 75 (K): CA 55.927 55.927 56.782 -0.855 RESID 75 (K): CB 29.730 29.730 34.333 -4.603 RESID 75 (K): H 10.873 10.873 8.593 2.280 N HA C CA CB H RESID 3 (R): 2.721 -0.054 2.528 -1.200 0.042 -0.063 RESID 4 (F): 4.518 -0.107 2.481 -0.345 -1.635 -0.471 RESID 5 (D): -5.072 -0.513 2.125 -1.019 -0.281 0.513 RESID 6 (L): -2.310 -0.214 ----- 1.423 1.159 -0.046 RESID 7 (R): -0.644 0.091 2.278 -4.460 0.615 0.446 RESID 8 (P): ----- 0.015 2.163 1.925 -0.114 ----- RESID 9 (L): -6.410 -0.179 2.899 0.001 -2.486 -0.017 RESID 10 (K): -2.664 -0.625 2.780 3.164 0.250 -0.036 RESID 11 (A): 0.972 0.469 0.498 0.971 0.641 -0.145 RESID 12 (G): -3.097 ----- 3.366 1.963 ----- -0.729 RESID 13 (I): -0.714 -0.108 0.548 -2.014 -1.539 0.908 RESID 14 (F): -0.795 -0.809 2.581 2.606 -0.279 -0.319 RESID 15 (E): 1.673 0.844 3.724 2.307 -0.619 0.221 RESID 16 (R): 2.318 0.413 0.509 -2.125 -0.427 0.565 RESID 17 (L): -0.037 -0.440 1.236 2.126 1.550 -0.256 RESID 18 (E): -2.915 0.555 1.468 0.484 0.317 0.127 RESID 19 (E): 0.323 0.045 2.277 1.034 0.816 0.492 RESID 20 (L): -0.798 -0.170 2.783 0.061 0.148 1.414 RESID 21 (I): 0.241 -0.116 4.718 3.349 0.543 0.751 RESID 22 (E): -3.622 -0.008 1.990 0.097 0.683 0.666 RESID 23 (K): -4.289 0.366 1.260 -1.235 2.474 1.276 RESID 24 (E): -2.712 0.609 0.378 -1.265 0.641 0.569 RESID 25 (M): -3.183 0.480 1.436 -0.867 4.247 -0.391 RESID 26 (Q): 1.300 0.030 -0.247 -3.545 -0.353 0.690 RESID 27 (P): ----- -0.396 1.629 0.093 -0.999 ----- RESID 28 (N): 5.110 -0.700 5.146 2.846 -0.970 0.292 RESID 29 (E): 2.931 -0.303 1.485 2.224 -1.400 0.485 RESID 30 (V): 4.181 0.597 2.448 0.612 -0.119 -0.314 RESID 31 (A): -2.627 -0.012 0.134 1.440 3.511 0.832 RESID 32 (I): -7.322 0.702 1.630 -1.183 2.762 0.197 RESID 33 (F): -3.712 -0.147 0.780 1.460 1.964 0.373 RESID 34 (M): -4.974 0.134 2.231 -2.056 1.520 -0.231 RESID 35 (F): -3.820 -0.536 1.135 0.190 0.531 -0.143 RESID 36 (E): -2.451 0.607 3.837 0.975 0.869 0.552 RESID 37 (V): 2.783 -0.000 -0.879 3.685 ----- 1.516 RESID 38 (G): -1.852 ----- 0.382 -0.499 ----- -0.300 RESID 39 (D): -4.918 0.247 2.250 0.523 -5.669 0.295 RESID 40 (F): 2.241 0.415 ----- -2.083 -2.940 0.191 RESID 41 (S): 5.467 0.496 -0.596 -0.112 0.688 0.964 RESID 42 (N): 0.451 0.265 ----- -0.988 -0.621 0.395 RESID 43 (I): -0.198 0.345 ----- -5.713 3.246 0.883 RESID 44 (P): ----- 0.078 -2.163 -0.002 -0.633 ----- RESID 45 (K): -2.683 0.115 2.842 0.220 1.245 -0.749 RESID 46 (S): 0.806 -0.125 0.619 2.020 -0.582 0.687 RESID 47 (A): 2.267 -0.118 3.202 1.347 0.106 -0.753 RESID 48 (E): 0.137 0.751 2.265 1.426 0.337 0.492 RESID 49 (F): 3.612 -0.036 2.659 -2.876 2.628 0.705 RESID 50 (I): 1.192 -0.488 3.436 0.809 -1.176 1.073 RESID 51 (Q): 0.070 -0.148 7.088 3.335 -3.035 0.533 RESID 52 (S): -0.605 -0.075 ----- 0.978 -0.793 0.046 RESID 53 (K): -0.883 -0.169 2.005 -1.679 -1.486 -0.566 RESID 54 (G): -7.133 ----- 1.986 -0.227 ----- -1.156 RESID 55 (H): -0.989 -0.448 1.573 1.197 0.854 -1.002 RESID 56 (E): -6.733 0.135 1.951 0.317 -0.038 0.414 RESID 57 (L): 1.309 -0.038 0.185 0.033 2.230 0.183 RESID 58 (L): 3.637 0.371 2.214 -1.000 -0.285 1.088 RESID 59 (N): -0.941 0.021 1.136 0.084 1.258 -0.228 RESID 60 (S): -1.231 -0.314 ----- -1.883 -0.360 -0.058 RESID 61 (L): 11.031 -0.820 ----- 0.735 1.368 0.336 RESID 62 (R): -0.857 0.177 0.363 2.234 3.515 -1.826 RESID 63 (F): -2.675 0.243 ----- 0.778 0.722 0.144 RESID 64 (N): 1.962 0.700 0.970 -1.029 -0.697 -0.247 RESID 65 (Q): -3.078 -0.028 3.703 3.893 -1.511 0.838 RESID 66 (A): -1.052 0.390 1.878 0.676 2.208 0.146 RESID 67 (D): 0.143 0.259 0.084 0.038 5.406 -0.088 RESID 68 (W): ----- -0.411 ----- 0.566 0.376 0.809 RESID 69 (T): 3.473 0.700 2.977 -2.044 1.532 -0.184 RESID 70 (I): -10.390 0.677 1.838 0.592 -0.099 0.523 RESID 71 (V): -2.469 0.350 3.060 0.976 -0.095 0.146 RESID 72 (V): 3.525 0.460 0.271 -0.164 3.086 0.932 RESID 73 (R): -0.649 0.243 2.008 -0.451 2.101 0.522 RESID 74 (K): 4.615 -0.120 1.498 -0.701 -0.839 2.688 RESID 75 (K): 13.847 -0.089 ----- -0.855 -4.603 2.280 DATA CS_STAT_INFO N RMS: 4.005 ppm Count: 70 Average Difference: 0.247 +/- 4.026 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 76 Average Difference: -0.057 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 2.362 ppm Count: 64 Average Difference: -1.852 +/- 1.477 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 74 Average Difference: -0.213 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 70 Average Difference: -0.318 +/- 1.864 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 71 Average Difference: -0.292 +/- 0.716 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.452 6.947 RESID 2 (K): HA 3.954 3.954 4.719 -0.765 RESID 2 (K): C 175.826 175.826 174.956 0.870 RESID 2 (K): CA 57.475 57.475 55.705 1.770 RESID 2 (K): CB 34.009 34.009 33.114 0.895 RESID 2 (K): H 9.167 9.167 8.316 0.851 RESID 3 (R): N 121.207 121.207 118.483 2.724 RESID 3 (R): HA 4.797 4.797 4.849 -0.052 RESID 3 (R): C 176.719 176.719 174.112 2.607 RESID 3 (R): CA 54.082 54.082 55.299 -1.217 RESID 3 (R): CB 32.816 32.816 32.785 0.031 RESID 3 (R): H 7.705 7.705 7.731 -0.026 RESID 4 (F): N 124.380 124.380 120.956 3.424 RESID 4 (F): HA 4.729 4.729 4.813 -0.084 RESID 4 (F): C 176.180 176.180 174.019 2.161 RESID 4 (F): CA 56.584 56.584 57.032 -0.448 RESID 4 (F): CB 41.758 41.758 42.753 -0.995 RESID 4 (F): H 8.913 8.913 9.462 -0.549 RESID 5 (D): N 123.331 123.331 127.982 -4.651 RESID 5 (D): HA 4.390 4.390 4.932 -0.542 RESID 5 (D): C 177.524 177.524 175.238 2.286 RESID 5 (D): CA 53.344 53.344 54.061 -0.717 RESID 5 (D): CB 41.043 41.043 41.359 -0.317 RESID 5 (D): H 9.113 9.113 8.607 0.506 RESID 6 (L): N 122.540 122.540 125.003 -2.463 RESID 6 (L): HA 4.304 4.304 4.470 -0.166 RESID 6 (L): CA 55.260 55.260 54.025 1.235 RESID 6 (L): CB 42.680 42.680 41.781 0.899 RESID 6 (L): H 8.305 8.305 8.421 -0.117 RESID 7 (R): N 121.715 121.715 121.562 0.153 RESID 7 (R): HA 4.156 4.156 4.085 0.071 RESID 7 (R): C 177.664 177.664 175.552 2.112 RESID 7 (R): CA 56.463 56.463 60.225 -3.762 RESID 7 (R): CB 29.315 29.315 28.649 0.666 RESID 7 (R): H 8.293 8.293 8.243 0.050 RESID 8 (P): HA 4.365 4.365 4.318 0.047 RESID 8 (P): C 178.886 178.886 176.735 2.151 RESID 8 (P): CA 65.193 65.193 63.459 1.734 RESID 8 (P): CB 31.566 31.566 31.734 -0.168 RESID 9 (L): N 114.107 114.107 121.405 -7.298 RESID 9 (L): HA 4.175 4.175 4.300 -0.125 RESID 9 (L): C 178.897 178.897 176.395 2.502 RESID 9 (L): CA 54.878 54.878 54.997 -0.119 RESID 9 (L): CB 41.222 41.222 43.416 -2.193 RESID 9 (L): H 7.310 7.310 7.105 0.205 RESID 10 (K): N 116.563 116.563 122.006 -5.443 RESID 10 (K): HA 3.823 3.823 4.283 -0.460 RESID 10 (K): C 178.805 178.805 175.770 3.035 RESID 10 (K): CA 57.693 57.693 55.226 2.467 RESID 10 (K): CB 34.124 34.124 33.594 0.530 RESID 10 (K): H 8.132 8.132 8.140 -0.009 RESID 11 (A): N 124.134 124.134 123.226 0.908 RESID 11 (A): HA 4.399 4.399 3.942 0.457 RESID 11 (A): C 178.877 178.877 177.975 0.902 RESID 11 (A): CA 53.292 53.292 53.038 0.254 RESID 11 (A): CB 19.310 19.310 18.569 0.741 RESID 11 (A): H 8.239 8.239 8.351 -0.112 RESID 12 (G): N 108.661 108.661 110.770 -2.109 RESID 12 (G): C 178.614 178.614 175.304 3.310 RESID 12 (G): CA 47.640 47.640 45.768 1.872 RESID 12 (G): H 8.186 8.186 9.031 -0.845 RESID 13 (I): N 123.465 123.465 123.603 -0.138 RESID 13 (I): HA 4.150 4.150 4.147 0.003 RESID 13 (I): C 177.234 177.234 176.483 0.751 RESID 13 (I): CA 60.500 60.500 62.722 -2.222 RESID 13 (I): CB 36.970 36.970 38.625 -1.655 RESID 13 (I): H 8.309 8.309 7.279 1.030 RESID 14 (F): N 119.560 119.560 120.090 -0.530 RESID 14 (F): HA 3.354 3.354 4.147 -0.793 RESID 14 (F): C 179.301 179.301 176.760 2.541 RESID 14 (F): CA 63.883 63.883 61.161 2.722 RESID 14 (F): CB 37.608 37.608 37.856 -0.248 RESID 14 (F): H 7.801 7.801 8.034 -0.233 RESID 15 (E): N 121.567 121.567 119.209 2.358 RESID 15 (E): HA 4.260 4.260 3.460 0.800 RESID 15 (E): C 181.428 181.428 177.213 4.215 RESID 15 (E): CA 60.579 60.579 57.733 2.846 RESID 15 (E): CB 28.158 28.158 28.878 -0.720 RESID 15 (E): H 8.331 8.331 8.242 0.089 RESID 16 (R): N 121.602 121.602 119.296 2.306 RESID 16 (R): HA 4.104 4.104 3.775 0.329 RESID 16 (R): C 179.418 179.418 178.576 0.842 RESID 16 (R): CA 56.877 56.877 58.450 -1.573 RESID 16 (R): CB 29.397 29.397 30.196 -0.799 RESID 16 (R): H 8.240 8.240 7.508 0.732 RESID 17 (L): N 119.769 119.769 119.725 0.044 RESID 17 (L): HA 3.619 3.619 4.113 -0.494 RESID 17 (L): C 179.136 179.136 178.016 1.120 RESID 17 (L): CA 59.104 59.104 56.951 2.153 RESID 17 (L): CB 42.770 42.770 41.526 1.244 RESID 17 (L): H 8.134 8.134 8.560 -0.426 RESID 18 (E): N 115.547 115.547 118.255 -2.708 RESID 18 (E): HA 3.889 3.889 3.310 0.579 RESID 18 (E): C 179.643 179.643 178.170 1.473 RESID 18 (E): CA 59.929 59.929 59.407 0.522 RESID 18 (E): CB 29.170 29.170 28.886 0.284 RESID 18 (E): H 7.674 7.674 7.651 0.023 RESID 19 (E): N 119.211 119.211 119.154 0.057 RESID 19 (E): HA 4.047 4.047 3.993 0.054 RESID 19 (E): C 180.374 180.374 178.327 2.047 RESID 19 (E): CA 59.441 59.441 58.758 0.683 RESID 19 (E): CB 30.269 30.269 29.507 0.762 RESID 19 (E): H 7.782 7.782 7.388 0.394 RESID 20 (L): N 119.264 119.264 119.831 -0.567 RESID 20 (L): HA 3.761 3.761 3.952 -0.191 RESID 20 (L): C 181.666 181.666 178.943 2.723 RESID 20 (L): CA 57.862 57.862 57.789 0.073 RESID 20 (L): CB 42.111 42.111 41.912 0.199 RESID 20 (L): H 8.507 8.507 7.155 1.352 RESID 21 (I): N 117.879 117.879 117.323 0.556 RESID 21 (I): HA 3.697 3.697 3.858 -0.161 RESID 21 (I): C 181.696 181.696 176.929 4.767 RESID 21 (I): CA 65.174 65.174 62.334 2.840 RESID 21 (I): CB 38.420 38.420 37.830 0.590 RESID 21 (I): H 7.750 7.750 6.993 0.757 RESID 22 (E): N 116.656 116.656 119.575 -2.919 RESID 22 (E): HA 3.891 3.891 3.980 -0.089 RESID 22 (E): C 180.424 180.424 177.953 2.471 RESID 22 (E): CA 59.864 59.864 58.757 1.107 RESID 22 (E): CB 30.047 30.047 28.998 1.049 RESID 22 (E): H 8.203 8.203 7.478 0.725 RESID 23 (K): N 113.426 113.426 117.242 -3.816 RESID 23 (K): HA 4.392 4.392 4.112 0.280 RESID 23 (K): C 180.639 180.639 178.067 2.572 RESID 23 (K): CA 57.952 57.952 58.579 -0.627 RESID 23 (K): CB 34.655 34.655 32.469 2.186 RESID 23 (K): H 8.713 8.713 7.373 1.340 RESID 24 (E): N 115.943 115.943 117.264 -1.321 RESID 24 (E): HA 4.730 4.730 4.190 0.540 RESID 24 (E): C 177.407 177.407 177.260 0.147 RESID 24 (E): CA 56.241 56.241 57.160 -0.919 RESID 24 (E): CB 30.664 30.664 30.375 0.289 RESID 24 (E): H 8.225 8.225 7.718 0.507 RESID 25 (M): N 115.075 115.075 118.278 -3.203 RESID 25 (M): HA 4.832 4.832 4.370 0.462 RESID 25 (M): C 177.286 177.286 176.130 1.156 RESID 25 (M): CA 55.022 55.022 54.979 0.043 RESID 25 (M): CB 37.416 37.416 32.624 4.792 RESID 25 (M): H 6.860 6.860 7.473 -0.613 RESID 26 (Q): N 122.801 122.801 121.703 1.098 RESID 26 (Q): HA 4.345 4.345 4.395 -0.050 RESID 26 (Q): C 175.718 175.718 175.993 -0.275 RESID 26 (Q): CA 52.909 52.909 55.634 -2.725 RESID 26 (Q): CB 28.417 28.417 29.015 -0.598 RESID 26 (Q): H 9.264 9.264 8.375 0.889 RESID 27 (P): HA 3.915 3.915 4.384 -0.469 RESID 27 (P): C 177.450 177.450 175.805 1.645 RESID 27 (P): CA 64.908 64.908 64.347 0.561 RESID 27 (P): CB 31.265 31.265 31.746 -0.481 RESID 28 (N): N 118.995 118.995 113.333 5.662 RESID 28 (N): HA 4.475 4.475 5.229 -0.754 RESID 28 (N): C 179.421 179.421 174.048 5.373 RESID 28 (N): CA 55.368 55.368 52.862 2.506 RESID 28 (N): CB 38.967 38.967 40.087 -1.120 RESID 28 (N): H 8.458 8.458 8.016 0.442 RESID 29 (E): N 123.128 123.128 119.513 3.615 RESID 29 (E): HA 4.291 4.291 4.582 -0.291 RESID 29 (E): C 175.883 175.883 174.524 1.359 RESID 29 (E): CA 56.876 56.876 54.492 2.384 RESID 29 (E): CB 31.863 31.863 33.983 -2.120 RESID 29 (E): H 8.294 8.294 7.639 0.655 RESID 30 (V): N 123.635 123.635 120.517 3.118 RESID 30 (V): HA 5.293 5.293 4.603 0.690 RESID 30 (V): C 177.201 177.201 175.181 2.020 RESID 30 (V): CA 60.562 60.562 61.452 -0.889 RESID 30 (V): CB 33.419 33.419 34.130 -0.711 RESID 30 (V): H 8.067 8.067 8.483 -0.416 RESID 31 (A): N 127.391 127.391 129.831 -2.440 RESID 31 (A): HA 4.919 4.919 5.029 -0.110 RESID 31 (A): C 176.179 176.179 175.955 0.224 RESID 31 (A): CA 51.470 51.470 50.162 1.308 RESID 31 (A): CB 24.772 24.772 21.724 3.048 RESID 31 (A): H 9.086 9.086 8.245 0.841 RESID 32 (I): N 118.468 118.468 126.131 -7.663 RESID 32 (I): HA 5.102 5.102 4.486 0.616 RESID 32 (I): C 176.300 176.300 174.783 1.517 RESID 32 (I): CA 59.604 59.604 60.551 -0.947 RESID 32 (I): CB 41.416 41.416 38.977 2.439 RESID 32 (I): H 8.175 8.175 7.963 0.212 RESID 33 (F): N 123.926 123.926 128.106 -4.180 RESID 33 (F): HA 5.407 5.407 5.552 -0.145 RESID 33 (F): C 176.695 176.695 176.020 0.675 RESID 33 (F): CA 56.627 56.627 55.099 1.528 RESID 33 (F): CB 41.583 41.583 39.373 2.209 RESID 33 (F): H 9.277 9.277 8.668 0.609 RESID 34 (M): N 120.519 120.519 125.639 -5.120 RESID 34 (M): HA 5.517 5.517 5.251 0.266 RESID 34 (M): C 177.123 177.123 175.039 2.084 RESID 34 (M): CA 53.515 53.515 55.199 -1.684 RESID 34 (M): CB 36.447 36.447 34.222 2.225 RESID 34 (M): H 8.606 8.606 9.196 -0.590 RESID 35 (F): N 118.119 118.119 122.433 -4.314 RESID 35 (F): HA 4.642 4.642 5.159 -0.517 RESID 35 (F): C 175.188 175.188 173.931 1.257 RESID 35 (F): CA 56.100 56.100 55.736 0.364 RESID 35 (F): CB 41.450 41.450 41.015 0.435 RESID 35 (F): H 8.832 8.832 8.776 0.056 RESID 36 (E): N 120.598 120.598 122.651 -2.053 RESID 36 (E): HA 4.890 4.890 4.339 0.551 RESID 36 (E): C 179.258 179.258 175.597 3.661 RESID 36 (E): CA 57.184 57.184 56.080 1.105 RESID 36 (E): CB 30.844 30.844 30.217 0.627 RESID 36 (E): H 9.421 9.421 8.907 0.514 RESID 37 (V): N 122.817 122.817 119.892 2.925 RESID 37 (V): HA 4.230 4.230 4.172 0.058 RESID 37 (V): C 176.550 176.550 177.354 -0.804 RESID 37 (V): CA 65.923 65.923 62.296 3.627 RESID 37 (V): H 9.005 9.005 7.539 1.466 RESID 38 (G): N 109.660 109.660 108.989 0.671 RESID 38 (G): C 173.860 173.860 173.339 0.521 RESID 38 (G): CA 44.560 44.560 45.255 -0.695 RESID 38 (G): H 8.440 8.440 8.636 -0.196 RESID 39 (D): N 119.440 119.440 120.616 -1.176 RESID 39 (D): HA 4.910 4.910 4.283 0.627 RESID 39 (D): C 177.550 177.550 175.619 1.931 RESID 39 (D): CA 54.420 54.420 54.103 0.317 RESID 39 (D): CB 37.150 37.150 39.427 -2.277 RESID 39 (D): H 8.330 8.330 7.572 0.758 RESID 40 (F): N 123.361 123.361 119.835 3.526 RESID 40 (F): HA 4.620 4.620 4.381 0.239 RESID 40 (F): CA 56.250 56.250 57.861 -1.611 RESID 40 (F): CB 36.150 36.150 38.490 -2.340 RESID 40 (F): H 7.949 7.949 6.393 1.556 RESID 41 (S): N 121.483 121.483 116.355 5.128 RESID 41 (S): HA 4.492 4.492 4.165 0.327 RESID 41 (S): C 174.554 174.554 175.893 -1.339 RESID 41 (S): CA 59.660 59.660 60.084 -0.424 RESID 41 (S): CB 63.220 63.220 62.950 0.270 RESID 41 (S): H 8.519 8.519 8.190 0.329 RESID 42 (N): N 118.920 118.920 117.313 1.607 RESID 42 (N): HA 4.910 4.910 4.641 0.269 RESID 42 (N): CA 53.490 53.490 54.054 -0.564 RESID 42 (N): CB 38.120 38.120 38.301 -0.181 RESID 42 (N): H 8.330 8.330 8.125 0.205 RESID 43 (I): N 121.540 121.540 121.396 0.144 RESID 43 (I): HA 4.180 4.180 3.854 0.326 RESID 43 (I): CA 60.110 60.110 66.257 -6.147 RESID 43 (I): CB 38.440 38.440 35.156 3.284 RESID 43 (I): H 8.293 8.293 7.142 1.151 RESID 44 (P): HA 4.461 4.461 4.350 0.111 RESID 44 (P): C 176.465 176.465 178.405 -1.940 RESID 44 (P): CA 65.358 65.358 64.915 0.443 RESID 44 (P): CB 30.441 30.441 30.997 -0.556 RESID 45 (K): N 116.236 116.236 119.211 -2.975 RESID 45 (K): HA 4.128 4.128 4.154 -0.026 RESID 45 (K): C 181.467 181.467 178.412 3.055 RESID 45 (K): CA 59.712 59.712 58.681 1.031 RESID 45 (K): CB 33.281 33.281 32.579 0.702 RESID 45 (K): H 7.270 7.270 7.929 -0.659 RESID 46 (S): N 116.059 116.059 116.247 -0.188 RESID 46 (S): HA 4.080 4.080 4.224 -0.144 RESID 46 (S): C 177.432 177.432 176.823 0.609 RESID 46 (S): CA 63.202 63.202 60.969 2.233 RESID 46 (S): CB 62.118 62.118 62.971 -0.853 RESID 46 (S): H 8.293 8.293 7.700 0.593 RESID 47 (A): N 126.579 126.579 123.865 2.714 RESID 47 (A): HA 4.128 4.128 3.919 0.209 RESID 47 (A): C 181.528 181.528 178.228 3.300 RESID 47 (A): CA 55.704 55.704 54.969 0.735 RESID 47 (A): CB 18.326 18.326 18.046 0.280 RESID 47 (A): H 6.990 6.990 7.686 -0.696 RESID 48 (E): N 117.980 117.980 117.440 0.540 RESID 48 (E): HA 4.062 4.062 3.176 0.885 RESID 48 (E): C 180.822 180.822 177.472 3.350 RESID 48 (E): CA 59.100 59.100 57.834 1.266 RESID 48 (E): CB 29.770 29.770 29.341 0.429 RESID 48 (E): H 7.863 7.863 7.591 0.272 RESID 49 (F): N 122.179 122.179 117.523 4.656 RESID 49 (F): HA 4.117 4.117 4.148 -0.031 RESID 49 (F): C 179.580 179.580 177.189 2.391 RESID 49 (F): CA 57.813 57.813 60.562 -2.749 RESID 49 (F): CB 41.695 41.695 39.040 2.655 RESID 49 (F): H 8.341 8.341 7.748 0.593 RESID 50 (I): N 117.469 117.469 117.380 0.089 RESID 50 (I): HA 3.533 3.533 3.916 -0.383 RESID 50 (I): C 179.698 179.698 176.463 3.235 RESID 50 (I): CA 62.884 62.884 63.282 -0.398 RESID 50 (I): CB 36.669 36.669 37.879 -1.210 RESID 50 (I): H 8.322 8.322 7.231 1.091 RESID 51 (Q): N 117.190 117.190 117.433 -0.243 RESID 51 (Q): HA 4.261 4.261 4.557 -0.296 RESID 51 (Q): C 182.627 182.627 175.697 6.930 RESID 51 (Q): CA 58.862 58.862 54.670 4.192 RESID 51 (Q): CB 28.451 28.451 31.648 -3.197 RESID 51 (Q): H 7.887 7.887 7.626 0.261 RESID 52 (S): N 117.670 117.670 120.256 -2.586 RESID 52 (S): HA 4.137 4.137 4.241 -0.104 RESID 52 (S): CA 61.401 61.401 61.077 0.324 RESID 52 (S): CB 62.615 62.615 63.358 -0.743 RESID 52 (S): H 8.556 8.556 8.594 -0.038 RESID 53 (K): N 119.008 119.008 121.193 -2.185 RESID 53 (K): HA 4.170 4.170 4.374 -0.204 RESID 53 (K): C 177.911 177.911 175.377 2.534 RESID 53 (K): CA 54.662 54.662 56.196 -1.534 RESID 53 (K): CB 32.652 32.652 33.438 -0.786 RESID 53 (K): H 7.064 7.064 7.759 -0.695 RESID 54 (G): N 105.188 105.188 112.132 -6.944 RESID 54 (G): C 175.528 175.528 172.956 2.572 RESID 54 (G): CA 45.118 45.118 45.750 -0.632 RESID 54 (G): H 7.548 7.548 8.648 -1.100 RESID 55 (H): N 118.294 118.294 119.972 -1.678 RESID 55 (H): HA 4.947 4.947 5.065 -0.118 RESID 55 (H): C 175.240 175.240 173.842 1.398 RESID 55 (H): CA 54.847 54.847 53.888 0.959 RESID 55 (H): CB 31.315 31.315 30.398 0.917 RESID 55 (H): H 6.998 6.998 7.962 -0.964 RESID 56 (E): N 118.205 118.205 125.636 -7.431 RESID 56 (E): HA 4.666 4.666 4.476 0.190 RESID 56 (E): C 176.766 176.766 174.964 1.802 RESID 56 (E): CA 55.162 55.162 55.057 0.105 RESID 56 (E): CB 33.110 33.110 32.399 0.711 RESID 56 (E): H 8.509 8.509 8.172 0.337 RESID 57 (L): N 127.769 127.769 127.110 0.659 RESID 57 (L): HA 4.786 4.786 4.686 0.100 RESID 57 (L): C 177.854 177.854 177.850 0.004 RESID 57 (L): CA 53.780 53.780 53.996 -0.216 RESID 57 (L): CB 42.676 42.676 40.484 2.192 RESID 57 (L): H 8.978 8.978 8.840 0.138 RESID 58 (L): N 128.364 128.364 125.436 2.928 RESID 58 (L): HA 4.402 4.402 4.006 0.396 RESID 58 (L): C 179.469 179.469 177.344 2.125 RESID 58 (L): CA 56.534 56.534 57.682 -1.148 RESID 58 (L): CB 42.371 42.371 42.638 -0.267 RESID 58 (L): H 9.128 9.128 7.935 1.193 RESID 59 (N): N 113.622 113.622 114.857 -1.235 RESID 59 (N): HA 4.918 4.918 4.899 0.019 RESID 59 (N): C 175.560 175.560 174.188 1.372 RESID 59 (N): CA 52.389 52.389 52.424 -0.035 RESID 59 (N): CB 41.887 41.887 40.871 1.016 RESID 59 (N): H 7.574 7.574 7.993 -0.419 RESID 60 (S): N 118.134 118.134 120.424 -2.290 RESID 60 (S): HA 4.045 4.045 4.351 -0.306 RESID 60 (S): CA 56.925 56.925 58.404 -1.479 RESID 60 (S): CB 63.649 63.649 64.079 -0.430 RESID 60 (S): H 8.436 8.436 8.450 -0.014 RESID 61 (L): N 128.266 128.266 121.907 6.359 RESID 61 (L): HA 4.219 4.219 4.540 -0.321 RESID 61 (L): CA 55.106 55.106 55.637 -0.531 RESID 61 (L): CB 44.577 44.577 42.352 2.225 RESID 61 (L): H 8.725 8.725 8.248 0.477 RESID 62 (R): N 122.383 122.383 125.032 -2.649 RESID 62 (R): HA 4.312 4.312 4.104 0.208 RESID 62 (R): C 176.560 176.560 175.781 0.779 RESID 62 (R): CA 57.290 57.290 54.243 3.047 RESID 62 (R): CB 30.828 30.828 27.619 3.209 RESID 62 (R): H 7.303 7.303 9.118 -1.815 RESID 63 (F): N 120.560 120.560 120.331 0.229 RESID 63 (F): HA 4.613 4.613 4.753 -0.140 RESID 63 (F): CA 61.377 61.377 56.856 4.521 RESID 63 (F): CB 39.908 39.908 38.232 1.676 RESID 63 (F): H 8.321 8.321 7.844 0.477 RESID 64 (N): N 117.616 117.616 117.972 -0.356 RESID 64 (N): HA 4.377 4.377 4.021 0.356 RESID 64 (N): C 176.642 176.642 175.329 1.313 RESID 64 (N): CA 53.465 53.465 55.043 -1.578 RESID 64 (N): CB 37.450 37.450 38.162 -0.712 RESID 64 (N): H 8.101 8.101 7.715 0.386 RESID 65 (Q): N 115.548 115.548 116.763 -1.215 RESID 65 (Q): HA 4.275 4.275 4.407 -0.132 RESID 65 (Q): C 178.411 178.411 174.781 3.630 RESID 65 (Q): CA 59.127 59.127 55.156 3.971 RESID 65 (Q): CB 28.650 28.650 31.329 -2.679 RESID 65 (Q): H 8.330 8.330 7.472 0.858 RESID 66 (A): N 120.802 120.802 124.723 -3.921 RESID 66 (A): HA 4.652 4.652 4.103 0.549 RESID 66 (A): C 178.893 178.893 176.269 2.624 RESID 66 (A): CA 52.751 52.751 52.850 -0.099 RESID 66 (A): CB 21.705 21.705 19.164 2.541 RESID 66 (A): H 8.346 8.346 8.292 0.054 RESID 67 (D): N 118.909 118.909 119.262 -0.353 RESID 67 (D): HA 4.612 4.612 4.557 0.055 RESID 67 (D): C 175.639 175.639 175.435 0.204 RESID 67 (D): CA 54.726 54.726 54.182 0.544 RESID 67 (D): CB 45.152 45.152 41.375 3.777 RESID 67 (D): H 8.117 8.117 8.069 0.048 RESID 68 (W): HA 4.477 4.477 4.775 -0.298 RESID 68 (W): CA 56.253 56.253 55.518 0.735 RESID 68 (W): CB 33.719 33.719 33.198 0.521 RESID 68 (W): H 8.310 8.310 7.641 0.669 RESID 69 (T): N 114.495 114.495 113.703 0.792 RESID 69 (T): HA 5.605 5.605 4.817 0.788 RESID 69 (T): C 176.005 176.005 173.387 2.618 RESID 69 (T): CA 58.855 58.855 60.498 -1.643 RESID 69 (T): CB 72.755 72.755 70.146 2.609 RESID 69 (T): H 7.985 7.985 7.973 0.012 RESID 70 (I): N 114.448 114.448 129.374 -14.926 RESID 70 (I): HA 5.384 5.384 4.548 0.836 RESID 70 (I): C 175.751 175.751 173.934 1.817 RESID 70 (I): CA 59.637 59.637 58.949 0.688 RESID 70 (I): CB 41.689 41.689 40.943 0.746 RESID 70 (I): H 8.807 8.807 8.282 0.525 RESID 71 (V): N 124.084 124.084 130.033 -5.949 RESID 71 (V): HA 5.012 5.012 4.309 0.703 RESID 71 (V): C 177.625 177.625 174.991 2.634 RESID 71 (V): CA 61.647 61.647 61.215 0.432 RESID 71 (V): CB 32.482 32.482 31.230 1.252 RESID 71 (V): H 8.500 8.500 8.753 -0.253 RESID 72 (V): N 127.753 127.753 126.840 0.913 RESID 72 (V): HA 5.147 5.147 4.338 0.809 RESID 72 (V): C 175.444 175.444 174.969 0.475 RESID 72 (V): CA 60.252 60.252 60.699 -0.447 RESID 72 (V): CB 37.425 37.425 33.187 4.238 RESID 72 (V): H 9.280 9.280 8.419 0.861 RESID 73 (R): N 125.839 125.839 126.861 -1.022 RESID 73 (R): HA 5.458 5.458 5.221 0.237 RESID 73 (R): C 177.981 177.981 176.509 1.472 RESID 73 (R): CA 53.788 53.788 54.155 -0.367 RESID 73 (R): CB 33.855 33.855 30.993 2.862 RESID 73 (R): H 9.194 9.194 8.191 1.003 RESID 74 (K): N 129.522 129.522 125.593 3.929 RESID 74 (K): HA 4.323 4.323 4.190 0.133 RESID 74 (K): C 178.340 178.340 176.542 1.798 RESID 74 (K): CA 55.983 55.983 57.640 -1.657 RESID 74 (K): CB 33.103 33.103 33.294 -0.191 RESID 74 (K): H 10.930 10.930 8.394 2.536 RESID 75 (K): N 131.817 131.817 117.946 13.871 RESID 75 (K): HA 4.489 4.489 4.647 -0.158 RESID 75 (K): CA 55.927 55.927 55.543 0.384 RESID 75 (K): CB 29.730 29.730 35.282 -5.552 RESID 75 (K): H 10.873 10.873 8.268 2.605 N HA C CA CB H RESID 3 (R): 2.724 -0.052 2.607 -1.217 0.031 -0.026 RESID 4 (F): 3.424 -0.084 2.161 -0.448 -0.995 -0.549 RESID 5 (D): -4.651 -0.542 2.286 -0.717 -0.317 0.506 RESID 6 (L): -2.463 -0.166 ----- 1.235 0.899 -0.117 RESID 7 (R): 0.153 0.071 2.112 -3.762 0.666 0.050 RESID 8 (P): ----- 0.047 2.151 1.734 -0.168 ----- RESID 9 (L): -7.298 -0.125 2.502 -0.119 -2.193 0.205 RESID 10 (K): -5.443 -0.460 3.035 2.467 0.530 -0.009 RESID 11 (A): 0.908 0.457 0.902 0.254 0.741 -0.112 RESID 12 (G): -2.109 ----- 3.310 1.872 ----- -0.845 RESID 13 (I): -0.138 0.003 0.751 -2.222 -1.655 1.030 RESID 14 (F): -0.530 -0.793 2.541 2.722 -0.248 -0.233 RESID 15 (E): 2.358 0.800 4.215 2.846 -0.720 0.089 RESID 16 (R): 2.306 0.329 0.842 -1.573 -0.799 0.732 RESID 17 (L): 0.044 -0.494 1.120 2.153 1.244 -0.426 RESID 18 (E): -2.708 0.579 1.473 0.522 0.284 0.023 RESID 19 (E): 0.057 0.054 2.047 0.683 0.762 0.394 RESID 20 (L): -0.567 -0.191 2.723 0.073 0.199 1.352 RESID 21 (I): 0.556 -0.161 4.767 2.840 0.590 0.757 RESID 22 (E): -2.919 -0.089 2.471 1.107 1.049 0.725 RESID 23 (K): -3.816 0.280 2.572 -0.627 2.186 1.340 RESID 24 (E): -1.321 0.540 0.147 -0.919 0.289 0.507 RESID 25 (M): -3.203 0.462 1.156 0.043 4.792 -0.613 RESID 26 (Q): 1.098 -0.050 -0.275 -2.725 -0.598 0.889 RESID 27 (P): ----- -0.469 1.645 0.561 -0.481 ----- RESID 28 (N): 5.662 -0.754 5.373 2.506 -1.120 0.442 RESID 29 (E): 3.615 -0.291 1.359 2.384 -2.120 0.655 RESID 30 (V): 3.118 0.690 2.020 -0.889 -0.711 -0.416 RESID 31 (A): -2.440 -0.110 0.224 1.308 3.048 0.841 RESID 32 (I): -7.663 0.616 1.517 -0.947 2.439 0.212 RESID 33 (F): -4.180 -0.145 0.675 1.528 2.209 0.609 RESID 34 (M): -5.120 0.266 2.084 -1.684 2.225 -0.590 RESID 35 (F): -4.314 -0.517 1.257 0.364 0.435 0.056 RESID 36 (E): -2.053 0.551 3.661 1.105 0.627 0.514 RESID 37 (V): 2.925 0.058 -0.804 3.627 ----- 1.466 RESID 38 (G): 0.671 ----- 0.521 -0.695 ----- -0.196 RESID 39 (D): -1.176 0.627 1.931 0.317 -2.277 0.758 RESID 40 (F): 3.526 0.239 ----- -1.611 -2.340 1.556 RESID 41 (S): 5.128 0.327 -1.339 -0.424 0.270 0.329 RESID 42 (N): 1.607 0.269 ----- -0.564 -0.181 0.205 RESID 43 (I): 0.144 0.326 ----- -6.147 3.284 1.151 RESID 44 (P): ----- 0.111 -1.940 0.443 -0.556 ----- RESID 45 (K): -2.975 -0.026 3.055 1.031 0.702 -0.659 RESID 46 (S): -0.188 -0.144 0.609 2.233 -0.853 0.593 RESID 47 (A): 2.714 0.209 3.300 0.735 0.280 -0.696 RESID 48 (E): 0.540 0.885 3.350 1.266 0.429 0.272 RESID 49 (F): 4.656 -0.031 2.391 -2.749 2.655 0.593 RESID 50 (I): 0.089 -0.383 3.235 -0.398 -1.210 1.091 RESID 51 (Q): -0.243 -0.296 6.930 4.192 -3.197 0.261 RESID 52 (S): -2.586 -0.104 ----- 0.324 -0.743 -0.038 RESID 53 (K): -2.185 -0.204 2.534 -1.534 -0.786 -0.695 RESID 54 (G): -6.944 ----- 2.572 -0.632 ----- -1.100 RESID 55 (H): -1.678 -0.118 1.398 0.959 0.917 -0.964 RESID 56 (E): -7.431 0.190 1.802 0.105 0.711 0.337 RESID 57 (L): 0.659 0.100 0.004 -0.216 2.192 0.138 RESID 58 (L): 2.928 0.396 2.125 -1.148 -0.267 1.193 RESID 59 (N): -1.235 0.019 1.372 -0.035 1.016 -0.419 RESID 60 (S): -2.290 -0.306 ----- -1.479 -0.430 -0.014 RESID 61 (L): 6.359 -0.321 ----- -0.531 2.225 0.477 RESID 62 (R): -2.649 0.208 0.779 3.047 3.209 -1.815 RESID 63 (F): 0.229 -0.140 ----- 4.521 1.676 0.477 RESID 64 (N): -0.356 0.356 1.313 -1.578 -0.712 0.386 RESID 65 (Q): -1.215 -0.132 3.630 3.971 -2.679 0.858 RESID 66 (A): -3.921 0.549 2.624 -0.099 2.541 0.054 RESID 67 (D): -0.353 0.055 0.204 0.544 3.777 0.048 RESID 68 (W): ----- -0.298 ----- 0.735 0.521 0.669 RESID 69 (T): 0.792 0.788 2.618 -1.643 2.609 0.012 RESID 70 (I): -14.926 0.836 1.817 0.688 0.746 0.525 RESID 71 (V): -5.949 0.703 2.634 0.432 1.252 -0.253 RESID 72 (V): 0.913 0.809 0.475 -0.447 4.238 0.861 RESID 73 (R): -1.022 0.237 1.472 -0.367 2.862 1.003 RESID 74 (K): 3.929 0.133 1.798 -1.657 -0.191 2.536 RESID 75 (K): 13.871 -0.158 ----- 0.384 -5.552 2.605 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 70 Average Difference: 0.537 +/- 4.102 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 76 Average Difference: -0.078 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 2.394 ppm Count: 64 Average Difference: -1.886 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 1.851 ppm Count: 74 Average Difference: -0.268 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 1.852 ppm Count: 70 Average Difference: -0.431 +/- 1.814 ppm DATA CS_STAT_INFO HN RMS: 0.815 ppm Count: 71 Average Difference: -0.316 +/- 0.756 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.440 6.959 RESID 2 (K): HA 3.954 3.954 4.678 -0.724 RESID 2 (K): C 175.826 175.826 175.110 0.716 RESID 2 (K): CA 57.475 57.475 55.672 1.803 RESID 2 (K): CB 34.009 34.009 33.007 1.002 RESID 2 (K): H 9.167 9.167 8.347 0.820 RESID 3 (R): N 121.207 121.207 118.351 2.856 RESID 3 (R): HA 4.797 4.797 4.802 -0.005 RESID 3 (R): C 176.719 176.719 174.243 2.476 RESID 3 (R): CA 54.082 54.082 55.267 -1.185 RESID 3 (R): CB 32.816 32.816 32.768 0.048 RESID 3 (R): H 7.705 7.705 7.697 0.008 RESID 4 (F): N 124.380 124.380 121.062 3.318 RESID 4 (F): HA 4.729 4.729 4.870 -0.141 RESID 4 (F): C 176.180 176.180 173.957 2.223 RESID 4 (F): CA 56.584 56.584 57.267 -0.684 RESID 4 (F): CB 41.758 41.758 43.025 -1.267 RESID 4 (F): H 8.913 8.913 9.512 -0.599 RESID 5 (D): N 123.331 123.331 127.864 -4.533 RESID 5 (D): HA 4.390 4.390 4.841 -0.451 RESID 5 (D): C 177.524 177.524 175.652 1.872 RESID 5 (D): CA 53.344 53.344 54.664 -1.320 RESID 5 (D): CB 41.043 41.043 41.205 -0.162 RESID 5 (D): H 9.113 9.113 8.606 0.507 RESID 6 (L): N 122.540 122.540 125.092 -2.552 RESID 6 (L): HA 4.304 4.304 4.439 -0.135 RESID 6 (L): CA 55.260 55.260 54.434 0.826 RESID 6 (L): CB 42.680 42.680 41.880 0.800 RESID 6 (L): H 8.305 8.305 8.370 -0.065 RESID 7 (R): N 121.715 121.715 122.660 -0.945 RESID 7 (R): HA 4.156 4.156 4.105 0.051 RESID 7 (R): C 177.664 177.664 175.809 1.855 RESID 7 (R): CA 56.463 56.463 60.022 -3.559 RESID 7 (R): CB 29.315 29.315 28.564 0.751 RESID 7 (R): H 8.293 8.293 8.436 -0.143 RESID 8 (P): HA 4.365 4.365 4.349 0.016 RESID 8 (P): C 178.886 178.886 176.521 2.365 RESID 8 (P): CA 65.193 65.193 63.378 1.815 RESID 8 (P): CB 31.566 31.566 31.674 -0.108 RESID 9 (L): N 114.107 114.107 121.561 -7.454 RESID 9 (L): HA 4.175 4.175 4.351 -0.176 RESID 9 (L): C 178.897 178.897 176.210 2.687 RESID 9 (L): CA 54.878 54.878 54.816 0.062 RESID 9 (L): CB 41.222 41.222 43.764 -2.542 RESID 9 (L): H 7.310 7.310 7.376 -0.066 RESID 10 (K): N 116.563 116.563 122.515 -5.952 RESID 10 (K): HA 3.823 3.823 4.283 -0.460 RESID 10 (K): C 178.805 178.805 175.511 3.294 RESID 10 (K): CA 57.693 57.693 55.269 2.424 RESID 10 (K): CB 34.124 34.124 33.684 0.440 RESID 10 (K): H 8.132 8.132 8.101 0.031 RESID 11 (A): N 124.134 124.134 122.295 1.839 RESID 11 (A): HA 4.399 4.399 3.905 0.494 RESID 11 (A): C 178.877 178.877 178.631 0.246 RESID 11 (A): CA 53.292 53.292 53.025 0.267 RESID 11 (A): CB 19.310 19.310 18.409 0.901 RESID 11 (A): H 8.239 8.239 8.137 0.102 RESID 12 (G): N 108.661 108.661 110.489 -1.828 RESID 12 (G): C 178.614 178.614 175.194 3.420 RESID 12 (G): CA 47.640 47.640 45.628 2.012 RESID 12 (G): H 8.186 8.186 9.067 -0.881 RESID 13 (I): N 123.465 123.465 123.402 0.063 RESID 13 (I): HA 4.150 4.150 4.311 -0.161 RESID 13 (I): C 177.234 177.234 176.928 0.306 RESID 13 (I): CA 60.500 60.500 62.323 -1.823 RESID 13 (I): CB 36.970 36.970 38.822 -1.852 RESID 13 (I): H 8.309 8.309 7.472 0.837 RESID 14 (F): N 119.560 119.560 120.400 -0.840 RESID 14 (F): HA 3.354 3.354 4.172 -0.818 RESID 14 (F): C 179.301 179.301 176.450 2.851 RESID 14 (F): CA 63.883 63.883 60.963 2.920 RESID 14 (F): CB 37.608 37.608 37.982 -0.374 RESID 14 (F): H 7.801 7.801 8.037 -0.236 RESID 15 (E): N 121.567 121.567 119.729 1.838 RESID 15 (E): HA 4.260 4.260 3.713 0.547 RESID 15 (E): C 181.428 181.428 177.594 3.834 RESID 15 (E): CA 60.579 60.579 57.565 3.014 RESID 15 (E): CB 28.158 28.158 29.030 -0.872 RESID 15 (E): H 8.331 8.331 8.178 0.153 RESID 16 (R): N 121.602 121.602 119.579 2.023 RESID 16 (R): HA 4.104 4.104 3.685 0.419 RESID 16 (R): C 179.418 179.418 178.733 0.685 RESID 16 (R): CA 56.877 56.877 59.051 -2.174 RESID 16 (R): CB 29.397 29.397 29.911 -0.514 RESID 16 (R): H 8.240 8.240 7.192 1.048 RESID 17 (L): N 119.769 119.769 119.532 0.237 RESID 17 (L): HA 3.619 3.619 4.032 -0.413 RESID 17 (L): C 179.136 179.136 177.914 1.222 RESID 17 (L): CA 59.104 59.104 56.574 2.530 RESID 17 (L): CB 42.770 42.770 41.191 1.579 RESID 17 (L): H 8.134 8.134 8.306 -0.172 RESID 18 (E): N 115.547 115.547 118.170 -2.623 RESID 18 (E): HA 3.889 3.889 3.303 0.586 RESID 18 (E): C 179.643 179.643 177.912 1.731 RESID 18 (E): CA 59.929 59.929 59.558 0.371 RESID 18 (E): CB 29.170 29.170 28.792 0.378 RESID 18 (E): H 7.674 7.674 7.781 -0.107 RESID 19 (E): N 119.211 119.211 118.581 0.630 RESID 19 (E): HA 4.047 4.047 4.018 0.029 RESID 19 (E): C 180.374 180.374 178.062 2.312 RESID 19 (E): CA 59.441 59.441 58.275 1.166 RESID 19 (E): CB 30.269 30.269 29.545 0.724 RESID 19 (E): H 7.782 7.782 7.477 0.305 RESID 20 (L): N 119.264 119.264 120.166 -0.902 RESID 20 (L): HA 3.761 3.761 3.951 -0.190 RESID 20 (L): C 181.666 181.666 178.683 2.983 RESID 20 (L): CA 57.862 57.862 57.740 0.122 RESID 20 (L): CB 42.111 42.111 42.027 0.084 RESID 20 (L): H 8.507 8.507 7.245 1.262 RESID 21 (I): N 117.879 117.879 116.867 1.012 RESID 21 (I): HA 3.697 3.697 3.886 -0.189 RESID 21 (I): C 181.696 181.696 177.549 4.147 RESID 21 (I): CA 65.174 65.174 62.318 2.857 RESID 21 (I): CB 38.420 38.420 37.913 0.507 RESID 21 (I): H 7.750 7.750 7.010 0.740 RESID 22 (E): N 116.656 116.656 120.646 -3.990 RESID 22 (E): HA 3.891 3.891 3.994 -0.103 RESID 22 (E): C 180.424 180.424 179.122 1.302 RESID 22 (E): CA 59.864 59.864 59.049 0.815 RESID 22 (E): CB 30.047 30.047 28.880 1.167 RESID 22 (E): H 8.203 8.203 7.645 0.558 RESID 23 (K): N 113.426 113.426 118.280 -4.854 RESID 23 (K): HA 4.392 4.392 4.084 0.308 RESID 23 (K): C 180.639 180.639 177.865 2.774 RESID 23 (K): CA 57.952 57.952 58.850 -0.898 RESID 23 (K): CB 34.655 34.655 32.364 2.291 RESID 23 (K): H 8.713 8.713 7.469 1.244 RESID 24 (E): N 115.943 115.943 116.426 -0.483 RESID 24 (E): HA 4.730 4.730 4.213 0.517 RESID 24 (E): C 177.407 177.407 176.513 0.894 RESID 24 (E): CA 56.241 56.241 56.516 -0.275 RESID 24 (E): CB 30.664 30.664 30.212 0.452 RESID 24 (E): H 8.225 8.225 7.764 0.461 RESID 25 (M): N 115.075 115.075 118.550 -3.475 RESID 25 (M): HA 4.832 4.832 4.515 0.317 RESID 25 (M): C 177.286 177.286 176.240 1.046 RESID 25 (M): CA 55.022 55.022 54.313 0.709 RESID 25 (M): CB 37.416 37.416 32.983 4.433 RESID 25 (M): H 6.860 6.860 7.397 -0.537 RESID 26 (Q): N 122.801 122.801 120.734 2.067 RESID 26 (Q): HA 4.345 4.345 4.427 -0.082 RESID 26 (Q): C 175.718 175.718 175.723 -0.005 RESID 26 (Q): CA 52.909 52.909 55.573 -2.664 RESID 26 (Q): CB 28.417 28.417 29.096 -0.679 RESID 26 (Q): H 9.264 9.264 8.372 0.892 RESID 27 (P): HA 3.915 3.915 4.315 -0.400 RESID 27 (P): C 177.450 177.450 175.825 1.625 RESID 27 (P): CA 64.908 64.908 64.662 0.246 RESID 27 (P): CB 31.265 31.265 32.267 -1.002 RESID 28 (N): N 118.995 118.995 114.052 4.943 RESID 28 (N): HA 4.475 4.475 5.243 -0.768 RESID 28 (N): C 179.421 179.421 174.285 5.136 RESID 28 (N): CA 55.368 55.368 52.596 2.772 RESID 28 (N): CB 38.967 38.967 39.985 -1.018 RESID 28 (N): H 8.458 8.458 8.162 0.296 RESID 29 (E): N 123.128 123.128 119.715 3.413 RESID 29 (E): HA 4.291 4.291 4.618 -0.327 RESID 29 (E): C 175.883 175.883 174.216 1.667 RESID 29 (E): CA 56.876 56.876 54.399 2.477 RESID 29 (E): CB 31.863 31.863 33.538 -1.675 RESID 29 (E): H 8.294 8.294 7.594 0.700 RESID 30 (V): N 123.635 123.635 119.332 4.303 RESID 30 (V): HA 5.293 5.293 4.799 0.494 RESID 30 (V): C 177.201 177.201 175.261 1.940 RESID 30 (V): CA 60.562 60.562 59.833 0.729 RESID 30 (V): CB 33.419 33.419 34.864 -1.445 RESID 30 (V): H 8.067 8.067 8.405 -0.338 RESID 31 (A): N 127.391 127.391 131.044 -3.653 RESID 31 (A): HA 4.919 4.919 5.001 -0.082 RESID 31 (A): C 176.179 176.179 175.902 0.277 RESID 31 (A): CA 51.470 51.470 49.927 1.543 RESID 31 (A): CB 24.772 24.772 20.896 3.876 RESID 31 (A): H 9.086 9.086 8.350 0.736 RESID 32 (I): N 118.468 118.468 126.106 -7.638 RESID 32 (I): HA 5.102 5.102 4.400 0.702 RESID 32 (I): C 176.300 176.300 174.663 1.637 RESID 32 (I): CA 59.604 59.604 60.718 -1.114 RESID 32 (I): CB 41.416 41.416 38.811 2.605 RESID 32 (I): H 8.175 8.175 8.036 0.139 RESID 33 (F): N 123.926 123.926 127.889 -3.963 RESID 33 (F): HA 5.407 5.407 5.529 -0.122 RESID 33 (F): C 176.695 176.695 176.075 0.620 RESID 33 (F): CA 56.627 56.627 55.059 1.568 RESID 33 (F): CB 41.583 41.583 39.336 2.247 RESID 33 (F): H 9.277 9.277 8.914 0.363 RESID 34 (M): N 120.519 120.519 124.441 -3.922 RESID 34 (M): HA 5.517 5.517 5.316 0.201 RESID 34 (M): C 177.123 177.123 175.392 1.731 RESID 34 (M): CA 53.515 53.515 55.938 -2.422 RESID 34 (M): CB 36.447 36.447 34.118 2.329 RESID 34 (M): H 8.606 8.606 8.851 -0.245 RESID 35 (F): N 118.119 118.119 120.215 -2.096 RESID 35 (F): HA 4.642 4.642 5.210 -0.568 RESID 35 (F): C 175.188 175.188 174.169 1.019 RESID 35 (F): CA 56.100 56.100 55.932 0.168 RESID 35 (F): CB 41.450 41.450 41.179 0.271 RESID 35 (F): H 8.832 8.832 9.028 -0.196 RESID 36 (E): N 120.598 120.598 122.823 -2.225 RESID 36 (E): HA 4.890 4.890 4.251 0.639 RESID 36 (E): C 179.258 179.258 175.586 3.672 RESID 36 (E): CA 57.184 57.184 56.191 0.993 RESID 36 (E): CB 30.844 30.844 29.928 0.916 RESID 36 (E): H 9.421 9.421 8.847 0.574 RESID 37 (V): N 122.817 122.817 119.591 3.226 RESID 37 (V): HA 4.230 4.230 4.178 0.052 RESID 37 (V): C 176.550 176.550 177.075 -0.525 RESID 37 (V): CA 65.923 65.923 62.323 3.600 RESID 37 (V): H 9.005 9.005 7.481 1.524 RESID 38 (G): N 109.660 109.660 108.752 0.908 RESID 38 (G): C 173.860 173.860 174.097 -0.237 RESID 38 (G): CA 44.560 44.560 44.859 -0.299 RESID 38 (G): H 8.440 8.440 8.573 -0.133 RESID 39 (D): N 119.440 119.440 121.844 -2.404 RESID 39 (D): HA 4.910 4.910 4.493 0.417 RESID 39 (D): C 177.550 177.550 175.343 2.207 RESID 39 (D): CA 54.420 54.420 53.873 0.547 RESID 39 (D): CB 37.150 37.150 39.420 -2.270 RESID 39 (D): H 8.330 8.330 8.270 0.060 RESID 40 (F): N 123.361 123.361 121.222 2.139 RESID 40 (F): HA 4.620 4.620 4.325 0.295 RESID 40 (F): CA 56.250 56.250 58.164 -1.914 RESID 40 (F): CB 36.150 36.150 39.033 -2.883 RESID 40 (F): H 7.949 7.949 7.258 0.691 RESID 41 (S): N 121.483 121.483 114.858 6.625 RESID 41 (S): HA 4.492 4.492 3.923 0.569 RESID 41 (S): C 174.554 174.554 175.676 -1.122 RESID 41 (S): CA 59.660 59.660 59.139 0.521 RESID 41 (S): CB 63.220 63.220 62.945 0.275 RESID 41 (S): H 8.519 8.519 7.596 0.923 RESID 42 (N): N 118.920 118.920 118.308 0.612 RESID 42 (N): HA 4.910 4.910 4.575 0.335 RESID 42 (N): CA 53.490 53.490 55.214 -1.724 RESID 42 (N): CB 38.120 38.120 38.651 -0.531 RESID 42 (N): H 8.330 8.330 7.918 0.412 RESID 43 (I): N 121.540 121.540 121.179 0.361 RESID 43 (I): HA 4.180 4.180 3.801 0.379 RESID 43 (I): CA 60.110 60.110 65.749 -5.639 RESID 43 (I): CB 38.440 38.440 35.196 3.244 RESID 43 (I): H 8.293 8.293 7.502 0.791 RESID 44 (P): HA 4.461 4.461 4.356 0.105 RESID 44 (P): C 176.465 176.465 178.641 -2.176 RESID 44 (P): CA 65.358 65.358 65.278 0.080 RESID 44 (P): CB 30.441 30.441 31.075 -0.634 RESID 45 (K): N 116.236 116.236 119.143 -2.907 RESID 45 (K): HA 4.128 4.128 4.011 0.117 RESID 45 (K): C 181.467 181.467 178.667 2.800 RESID 45 (K): CA 59.712 59.712 59.475 0.237 RESID 45 (K): CB 33.281 33.281 32.043 1.238 RESID 45 (K): H 7.270 7.270 7.735 -0.465 RESID 46 (S): N 116.059 116.059 114.933 1.126 RESID 46 (S): HA 4.080 4.080 4.324 -0.244 RESID 46 (S): C 177.432 177.432 176.166 1.266 RESID 46 (S): CA 63.202 63.202 60.769 2.433 RESID 46 (S): CB 62.118 62.118 62.928 -0.810 RESID 46 (S): H 8.293 8.293 7.558 0.735 RESID 47 (A): N 126.579 126.579 123.400 3.179 RESID 47 (A): HA 4.128 4.128 3.989 0.139 RESID 47 (A): C 181.528 181.528 178.660 2.868 RESID 47 (A): CA 55.704 55.704 54.514 1.190 RESID 47 (A): CB 18.326 18.326 18.281 0.045 RESID 47 (A): H 6.990 6.990 7.606 -0.616 RESID 48 (E): N 117.980 117.980 118.108 -0.128 RESID 48 (E): HA 4.062 4.062 3.184 0.878 RESID 48 (E): C 180.822 180.822 178.793 2.029 RESID 48 (E): CA 59.100 59.100 58.073 1.027 RESID 48 (E): CB 29.770 29.770 29.470 0.300 RESID 48 (E): H 7.863 7.863 7.451 0.412 RESID 49 (F): N 122.179 122.179 118.874 3.305 RESID 49 (F): HA 4.117 4.117 4.131 -0.014 RESID 49 (F): C 179.580 179.580 177.143 2.437 RESID 49 (F): CA 57.813 57.813 60.850 -3.037 RESID 49 (F): CB 41.695 41.695 38.935 2.760 RESID 49 (F): H 8.341 8.341 7.472 0.869 RESID 50 (I): N 117.469 117.469 116.778 0.691 RESID 50 (I): HA 3.533 3.533 3.940 -0.407 RESID 50 (I): C 179.698 179.698 176.275 3.423 RESID 50 (I): CA 62.884 62.884 62.960 -0.076 RESID 50 (I): CB 36.669 36.669 37.705 -1.036 RESID 50 (I): H 8.322 8.322 7.294 1.028 RESID 51 (Q): N 117.190 117.190 116.433 0.757 RESID 51 (Q): HA 4.261 4.261 4.394 -0.133 RESID 51 (Q): C 182.627 182.627 175.362 7.265 RESID 51 (Q): CA 58.862 58.862 55.545 3.317 RESID 51 (Q): CB 28.451 28.451 30.895 -2.444 RESID 51 (Q): H 7.887 7.887 7.408 0.479 RESID 52 (S): N 117.670 117.670 118.992 -1.322 RESID 52 (S): HA 4.137 4.137 4.200 -0.063 RESID 52 (S): CA 61.401 61.401 60.834 0.567 RESID 52 (S): CB 62.615 62.615 63.455 -0.839 RESID 52 (S): H 8.556 8.556 8.715 -0.159 RESID 53 (K): N 119.008 119.008 118.221 0.787 RESID 53 (K): HA 4.170 4.170 4.446 -0.276 RESID 53 (K): C 177.911 177.911 175.493 2.418 RESID 53 (K): CA 54.662 54.662 55.768 -1.106 RESID 53 (K): CB 32.652 32.652 34.042 -1.390 RESID 53 (K): H 7.064 7.064 7.433 -0.369 RESID 54 (G): N 105.188 105.188 110.752 -5.564 RESID 54 (G): C 175.528 175.528 173.087 2.441 RESID 54 (G): CA 45.118 45.118 45.138 -0.020 RESID 54 (G): H 7.548 7.548 8.627 -1.079 RESID 55 (H): N 118.294 118.294 119.326 -1.032 RESID 55 (H): HA 4.947 4.947 5.368 -0.421 RESID 55 (H): C 175.240 175.240 173.785 1.455 RESID 55 (H): CA 54.847 54.847 53.479 1.368 RESID 55 (H): CB 31.315 31.315 30.411 0.904 RESID 55 (H): H 6.998 6.998 7.890 -0.892 RESID 56 (E): N 118.205 118.205 125.160 -6.955 RESID 56 (E): HA 4.666 4.666 4.513 0.153 RESID 56 (E): C 176.766 176.766 174.996 1.770 RESID 56 (E): CA 55.162 55.162 54.925 0.237 RESID 56 (E): CB 33.110 33.110 32.627 0.483 RESID 56 (E): H 8.509 8.509 8.132 0.377 RESID 57 (L): N 127.769 127.769 127.000 0.769 RESID 57 (L): HA 4.786 4.786 4.727 0.059 RESID 57 (L): C 177.854 177.854 177.644 0.210 RESID 57 (L): CA 53.780 53.780 53.984 -0.204 RESID 57 (L): CB 42.676 42.676 40.401 2.275 RESID 57 (L): H 8.978 8.978 8.821 0.157 RESID 58 (L): N 128.364 128.364 124.989 3.375 RESID 58 (L): HA 4.402 4.402 4.007 0.395 RESID 58 (L): C 179.469 179.469 177.235 2.234 RESID 58 (L): CA 56.534 56.534 57.641 -1.107 RESID 58 (L): CB 42.371 42.371 42.704 -0.333 RESID 58 (L): H 9.128 9.128 8.018 1.110 RESID 59 (N): N 113.622 113.622 114.637 -1.015 RESID 59 (N): HA 4.918 4.918 4.844 0.074 RESID 59 (N): C 175.560 175.560 174.058 1.502 RESID 59 (N): CA 52.389 52.389 52.468 -0.079 RESID 59 (N): CB 41.887 41.887 40.573 1.314 RESID 59 (N): H 7.574 7.574 7.916 -0.342 RESID 60 (S): N 118.134 118.134 120.340 -2.206 RESID 60 (S): HA 4.045 4.045 4.475 -0.430 RESID 60 (S): CA 56.925 56.925 58.010 -1.085 RESID 60 (S): CB 63.649 63.649 63.820 -0.171 RESID 60 (S): H 8.436 8.436 8.594 -0.158 RESID 61 (L): N 128.266 128.266 123.226 5.040 RESID 61 (L): HA 4.219 4.219 4.611 -0.392 RESID 61 (L): CA 55.106 55.106 55.619 -0.513 RESID 61 (L): CB 44.577 44.577 42.394 2.183 RESID 61 (L): H 8.725 8.725 8.379 0.346 RESID 62 (R): N 122.383 122.383 124.082 -1.699 RESID 62 (R): HA 4.312 4.312 4.127 0.185 RESID 62 (R): C 176.560 176.560 176.112 0.448 RESID 62 (R): CA 57.290 57.290 54.702 2.588 RESID 62 (R): CB 30.828 30.828 27.449 3.379 RESID 62 (R): H 7.303 7.303 9.123 -1.820 RESID 63 (F): N 120.560 120.560 122.937 -2.377 RESID 63 (F): HA 4.613 4.613 4.305 0.308 RESID 63 (F): CA 61.377 61.377 60.566 0.811 RESID 63 (F): CB 39.908 39.908 39.143 0.765 RESID 63 (F): H 8.321 8.321 8.123 0.198 RESID 64 (N): N 117.616 117.616 116.168 1.448 RESID 64 (N): HA 4.377 4.377 3.735 0.642 RESID 64 (N): C 176.642 176.642 175.692 0.950 RESID 64 (N): CA 53.465 53.465 54.600 -1.135 RESID 64 (N): CB 37.450 37.450 38.027 -0.577 RESID 64 (N): H 8.101 8.101 8.350 -0.249 RESID 65 (Q): N 115.548 115.548 117.970 -2.422 RESID 65 (Q): HA 4.275 4.275 4.311 -0.036 RESID 65 (Q): C 178.411 178.411 174.683 3.728 RESID 65 (Q): CA 59.127 59.127 54.889 4.238 RESID 65 (Q): CB 28.650 28.650 31.142 -2.492 RESID 65 (Q): H 8.330 8.330 7.653 0.677 RESID 66 (A): N 120.802 120.802 122.271 -1.469 RESID 66 (A): HA 4.652 4.652 4.215 0.437 RESID 66 (A): C 178.893 178.893 177.065 1.828 RESID 66 (A): CA 52.751 52.751 52.336 0.415 RESID 66 (A): CB 21.705 21.705 19.344 2.361 RESID 66 (A): H 8.346 8.346 8.293 0.053 RESID 67 (D): N 118.909 118.909 118.628 0.281 RESID 67 (D): HA 4.612 4.612 4.380 0.232 RESID 67 (D): C 175.639 175.639 175.322 0.317 RESID 67 (D): CA 54.726 54.726 54.855 -0.129 RESID 67 (D): CB 45.152 45.152 39.522 5.630 RESID 67 (D): H 8.117 8.117 8.263 -0.146 RESID 68 (W): HA 4.477 4.477 4.822 -0.345 RESID 68 (W): CA 56.253 56.253 56.054 0.199 RESID 68 (W): CB 33.719 33.719 33.697 0.023 RESID 68 (W): H 8.310 8.310 7.973 0.337 RESID 69 (T): N 114.495 114.495 111.975 2.520 RESID 69 (T): HA 5.605 5.605 4.861 0.744 RESID 69 (T): C 176.005 176.005 173.206 2.799 RESID 69 (T): CA 58.855 58.855 60.549 -1.694 RESID 69 (T): CB 72.755 72.755 70.671 2.084 RESID 69 (T): H 7.985 7.985 8.116 -0.131 RESID 70 (I): N 114.448 114.448 125.886 -11.438 RESID 70 (I): HA 5.384 5.384 4.673 0.711 RESID 70 (I): C 175.751 175.751 173.852 1.899 RESID 70 (I): CA 59.637 59.637 59.059 0.578 RESID 70 (I): CB 41.689 41.689 41.758 -0.069 RESID 70 (I): H 8.807 8.807 8.124 0.683 RESID 71 (V): N 124.084 124.084 126.549 -2.465 RESID 71 (V): HA 5.012 5.012 4.744 0.268 RESID 71 (V): C 177.625 177.625 174.593 3.032 RESID 71 (V): CA 61.647 61.647 60.803 0.843 RESID 71 (V): CB 32.482 32.482 32.633 -0.151 RESID 71 (V): H 8.500 8.500 8.495 0.005 RESID 72 (V): N 127.753 127.753 124.785 2.968 RESID 72 (V): HA 5.147 5.147 4.438 0.709 RESID 72 (V): C 175.444 175.444 175.078 0.366 RESID 72 (V): CA 60.252 60.252 60.474 -0.222 RESID 72 (V): CB 37.425 37.425 34.061 3.364 RESID 72 (V): H 9.280 9.280 8.368 0.912 RESID 73 (R): N 125.839 125.839 126.607 -0.768 RESID 73 (R): HA 5.458 5.458 5.301 0.157 RESID 73 (R): C 177.981 177.981 176.128 1.853 RESID 73 (R): CA 53.788 53.788 54.126 -0.338 RESID 73 (R): CB 33.855 33.855 30.933 2.922 RESID 73 (R): H 9.194 9.194 8.286 0.908 RESID 74 (K): N 129.522 129.522 125.921 3.601 RESID 74 (K): HA 4.323 4.323 4.416 -0.093 RESID 74 (K): C 178.340 178.340 176.300 2.040 RESID 74 (K): CA 55.983 55.983 57.333 -1.350 RESID 74 (K): CB 33.103 33.103 33.657 -0.554 RESID 74 (K): H 10.930 10.930 8.148 2.782 RESID 75 (K): N 131.817 131.817 118.280 13.537 RESID 75 (K): HA 4.489 4.489 4.701 -0.212 RESID 75 (K): CA 55.927 55.927 55.655 0.272 RESID 75 (K): CB 29.730 29.730 36.547 -6.817 RESID 75 (K): H 10.873 10.873 8.222 2.651 N HA C CA CB H RESID 3 (R): 2.856 -0.005 2.476 -1.185 0.048 0.008 RESID 4 (F): 3.318 -0.141 2.223 -0.684 -1.267 -0.599 RESID 5 (D): -4.533 -0.451 1.872 -1.320 -0.162 0.507 RESID 6 (L): -2.552 -0.135 ----- 0.826 0.800 -0.065 RESID 7 (R): -0.945 0.051 1.855 -3.559 0.751 -0.143 RESID 8 (P): ----- 0.016 2.365 1.815 -0.108 ----- RESID 9 (L): -7.454 -0.176 2.687 0.062 -2.542 -0.066 RESID 10 (K): -5.952 -0.460 3.294 2.424 0.440 0.031 RESID 11 (A): 1.839 0.494 0.246 0.267 0.901 0.102 RESID 12 (G): -1.828 ----- 3.420 2.012 ----- -0.881 RESID 13 (I): 0.063 -0.161 0.306 -1.823 -1.852 0.837 RESID 14 (F): -0.840 -0.818 2.851 2.920 -0.374 -0.236 RESID 15 (E): 1.838 0.547 3.834 3.014 -0.872 0.153 RESID 16 (R): 2.023 0.419 0.685 -2.174 -0.514 1.048 RESID 17 (L): 0.237 -0.413 1.222 2.530 1.579 -0.172 RESID 18 (E): -2.623 0.586 1.731 0.371 0.378 -0.107 RESID 19 (E): 0.630 0.029 2.312 1.166 0.724 0.305 RESID 20 (L): -0.902 -0.190 2.983 0.122 0.084 1.262 RESID 21 (I): 1.012 -0.189 4.147 2.857 0.507 0.740 RESID 22 (E): -3.990 -0.103 1.302 0.815 1.167 0.558 RESID 23 (K): -4.854 0.308 2.774 -0.898 2.291 1.244 RESID 24 (E): -0.483 0.517 0.894 -0.275 0.452 0.461 RESID 25 (M): -3.475 0.317 1.046 0.709 4.433 -0.537 RESID 26 (Q): 2.067 -0.082 -0.005 -2.664 -0.679 0.892 RESID 27 (P): ----- -0.400 1.625 0.246 -1.002 ----- RESID 28 (N): 4.943 -0.768 5.136 2.772 -1.018 0.296 RESID 29 (E): 3.413 -0.327 1.667 2.477 -1.675 0.700 RESID 30 (V): 4.303 0.494 1.940 0.729 -1.445 -0.338 RESID 31 (A): -3.653 -0.082 0.277 1.543 3.876 0.736 RESID 32 (I): -7.638 0.702 1.637 -1.114 2.605 0.139 RESID 33 (F): -3.963 -0.122 0.620 1.568 2.247 0.363 RESID 34 (M): -3.922 0.201 1.731 -2.422 2.329 -0.245 RESID 35 (F): -2.096 -0.568 1.019 0.168 0.271 -0.196 RESID 36 (E): -2.225 0.639 3.672 0.993 0.916 0.574 RESID 37 (V): 3.226 0.052 -0.525 3.600 ----- 1.524 RESID 38 (G): 0.908 ----- -0.237 -0.299 ----- -0.133 RESID 39 (D): -2.404 0.417 2.207 0.547 -2.270 0.060 RESID 40 (F): 2.139 0.295 ----- -1.914 -2.883 0.691 RESID 41 (S): 6.625 0.569 -1.122 0.521 0.275 0.923 RESID 42 (N): 0.612 0.335 ----- -1.724 -0.531 0.412 RESID 43 (I): 0.361 0.379 ----- -5.639 3.244 0.791 RESID 44 (P): ----- 0.105 -2.176 0.080 -0.634 ----- RESID 45 (K): -2.907 0.117 2.800 0.237 1.238 -0.465 RESID 46 (S): 1.126 -0.244 1.266 2.433 -0.810 0.735 RESID 47 (A): 3.179 0.139 2.868 1.190 0.045 -0.616 RESID 48 (E): -0.128 0.878 2.029 1.027 0.300 0.412 RESID 49 (F): 3.305 -0.014 2.437 -3.037 2.760 0.869 RESID 50 (I): 0.691 -0.407 3.423 -0.076 -1.036 1.028 RESID 51 (Q): 0.757 -0.133 7.265 3.317 -2.444 0.479 RESID 52 (S): -1.322 -0.063 ----- 0.567 -0.839 -0.159 RESID 53 (K): 0.787 -0.276 2.418 -1.106 -1.390 -0.369 RESID 54 (G): -5.564 ----- 2.441 -0.020 ----- -1.079 RESID 55 (H): -1.032 -0.421 1.455 1.368 0.904 -0.892 RESID 56 (E): -6.955 0.153 1.770 0.237 0.483 0.377 RESID 57 (L): 0.769 0.059 0.210 -0.204 2.275 0.157 RESID 58 (L): 3.375 0.395 2.234 -1.107 -0.333 1.110 RESID 59 (N): -1.015 0.074 1.502 -0.079 1.314 -0.342 RESID 60 (S): -2.206 -0.430 ----- -1.085 -0.171 -0.158 RESID 61 (L): 5.040 -0.392 ----- -0.513 2.183 0.346 RESID 62 (R): -1.699 0.185 0.448 2.588 3.379 -1.820 RESID 63 (F): -2.377 0.308 ----- 0.811 0.765 0.198 RESID 64 (N): 1.448 0.642 0.950 -1.135 -0.577 -0.249 RESID 65 (Q): -2.422 -0.036 3.728 4.238 -2.492 0.677 RESID 66 (A): -1.469 0.437 1.828 0.415 2.361 0.053 RESID 67 (D): 0.281 0.232 0.317 -0.129 5.630 -0.146 RESID 68 (W): ----- -0.345 ----- 0.199 0.023 0.337 RESID 69 (T): 2.520 0.744 2.799 -1.694 2.084 -0.131 RESID 70 (I): -11.438 0.711 1.899 0.578 -0.069 0.683 RESID 71 (V): -2.465 0.268 3.032 0.843 -0.151 0.005 RESID 72 (V): 2.968 0.709 0.366 -0.222 3.364 0.912 RESID 73 (R): -0.768 0.157 1.853 -0.338 2.922 0.908 RESID 74 (K): 3.601 -0.093 2.040 -1.350 -0.554 2.782 RESID 75 (K): 13.537 -0.212 ----- 0.272 -6.817 2.651 DATA CS_STAT_INFO N RMS: 3.826 ppm Count: 70 Average Difference: 0.248 +/- 3.846 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 76 Average Difference: -0.058 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 2.356 ppm Count: 64 Average Difference: -1.845 +/- 1.477 ppm DATA CS_STAT_INFO CA RMS: 1.769 ppm Count: 74 Average Difference: -0.263 +/- 1.761 ppm DATA CS_STAT_INFO CB RMS: 1.965 ppm Count: 70 Average Difference: -0.369 +/- 1.944 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 71 Average Difference: -0.292 +/- 0.734 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 117.780 9.619 RESID 2 (K): HA 3.954 3.954 3.971 -0.017 RESID 2 (K): C 175.826 175.826 174.310 1.516 RESID 2 (K): CA 57.475 57.475 57.610 -0.135 RESID 2 (K): CB 34.009 34.009 30.455 3.554 RESID 2 (K): H 9.167 9.167 8.448 0.719 RESID 3 (R): N 121.207 121.207 116.638 4.569 RESID 3 (R): HA 4.797 4.797 4.805 -0.008 RESID 3 (R): C 176.719 176.719 174.241 2.478 RESID 3 (R): CA 54.082 54.082 54.977 -0.895 RESID 3 (R): CB 32.816 32.816 32.890 -0.074 RESID 3 (R): H 7.705 7.705 7.706 -0.001 RESID 4 (F): N 124.380 124.380 121.084 3.296 RESID 4 (F): HA 4.729 4.729 4.817 -0.088 RESID 4 (F): C 176.180 176.180 174.424 1.756 RESID 4 (F): CA 56.584 56.584 57.103 -0.519 RESID 4 (F): CB 41.758 41.758 42.363 -0.605 RESID 4 (F): H 8.913 8.913 9.477 -0.564 RESID 5 (D): N 123.331 123.331 129.113 -5.782 RESID 5 (D): HA 4.390 4.390 4.873 -0.483 RESID 5 (D): C 177.524 177.524 175.468 2.056 RESID 5 (D): CA 53.344 53.344 54.609 -1.265 RESID 5 (D): CB 41.043 41.043 40.827 0.216 RESID 5 (D): H 9.113 9.113 8.714 0.399 RESID 6 (L): N 122.540 122.540 123.324 -0.784 RESID 6 (L): HA 4.304 4.304 4.410 -0.106 RESID 6 (L): CA 55.260 55.260 55.275 -0.015 RESID 6 (L): CB 42.680 42.680 41.841 0.839 RESID 6 (L): H 8.305 8.305 8.211 0.094 RESID 7 (R): N 121.715 121.715 121.802 -0.087 RESID 7 (R): HA 4.156 4.156 4.129 0.027 RESID 7 (R): C 177.664 177.664 175.610 2.054 RESID 7 (R): CA 56.463 56.463 61.526 -5.063 RESID 7 (R): CB 29.315 29.315 28.177 1.137 RESID 7 (R): H 8.293 8.293 8.019 0.274 RESID 8 (P): HA 4.365 4.365 4.379 -0.014 RESID 8 (P): C 178.886 178.886 177.015 1.871 RESID 8 (P): CA 65.193 65.193 64.316 0.878 RESID 8 (P): CB 31.566 31.566 31.353 0.213 RESID 9 (L): N 114.107 114.107 118.838 -4.731 RESID 9 (L): HA 4.175 4.175 4.425 -0.250 RESID 9 (L): C 178.897 178.897 175.761 3.136 RESID 9 (L): CA 54.878 54.878 54.150 0.728 RESID 9 (L): CB 41.222 41.222 41.765 -0.543 RESID 9 (L): H 7.310 7.310 7.560 -0.250 RESID 10 (K): N 116.563 116.563 116.321 0.242 RESID 10 (K): HA 3.823 3.823 3.899 -0.076 RESID 10 (K): C 178.805 178.805 174.863 3.942 RESID 10 (K): CA 57.693 57.693 57.619 0.074 RESID 10 (K): CB 34.124 34.124 30.997 3.127 RESID 10 (K): H 8.132 8.132 7.329 0.803 RESID 11 (A): N 124.134 124.134 122.538 1.596 RESID 11 (A): HA 4.399 4.399 4.201 0.198 RESID 11 (A): C 178.877 178.877 178.092 0.785 RESID 11 (A): CA 53.292 53.292 51.703 1.589 RESID 11 (A): CB 19.310 19.310 20.107 -0.797 RESID 11 (A): H 8.239 8.239 8.088 0.151 RESID 12 (G): N 108.661 108.661 109.507 -0.846 RESID 12 (G): C 178.614 178.614 175.291 3.323 RESID 12 (G): CA 47.640 47.640 46.474 1.166 RESID 12 (G): H 8.186 8.186 9.172 -0.986 RESID 13 (I): N 123.465 123.465 122.838 0.627 RESID 13 (I): HA 4.150 4.150 4.216 -0.066 RESID 13 (I): C 177.234 177.234 177.234 0.000 RESID 13 (I): CA 60.500 60.500 62.141 -1.641 RESID 13 (I): CB 36.970 36.970 38.715 -1.745 RESID 13 (I): H 8.309 8.309 7.415 0.894 RESID 14 (F): N 119.560 119.560 120.282 -0.722 RESID 14 (F): HA 3.354 3.354 4.174 -0.820 RESID 14 (F): C 179.301 179.301 176.511 2.790 RESID 14 (F): CA 63.883 63.883 61.164 2.719 RESID 14 (F): CB 37.608 37.608 37.734 -0.126 RESID 14 (F): H 7.801 7.801 8.438 -0.637 RESID 15 (E): N 121.567 121.567 119.235 2.332 RESID 15 (E): HA 4.260 4.260 3.412 0.848 RESID 15 (E): C 181.428 181.428 176.956 4.472 RESID 15 (E): CA 60.579 60.579 57.615 2.964 RESID 15 (E): CB 28.158 28.158 28.577 -0.419 RESID 15 (E): H 8.331 8.331 8.130 0.201 RESID 16 (R): N 121.602 121.602 119.044 2.558 RESID 16 (R): HA 4.104 4.104 3.905 0.199 RESID 16 (R): C 179.418 179.418 178.583 0.835 RESID 16 (R): CA 56.877 56.877 58.557 -1.680 RESID 16 (R): CB 29.397 29.397 30.293 -0.896 RESID 16 (R): H 8.240 8.240 7.464 0.776 RESID 17 (L): N 119.769 119.769 120.269 -0.500 RESID 17 (L): HA 3.619 3.619 4.102 -0.483 RESID 17 (L): C 179.136 179.136 178.154 0.982 RESID 17 (L): CA 59.104 59.104 57.056 2.048 RESID 17 (L): CB 42.770 42.770 41.497 1.273 RESID 17 (L): H 8.134 8.134 8.180 -0.046 RESID 18 (E): N 115.547 115.547 118.211 -2.664 RESID 18 (E): HA 3.889 3.889 3.292 0.597 RESID 18 (E): C 179.643 179.643 178.199 1.444 RESID 18 (E): CA 59.929 59.929 59.379 0.550 RESID 18 (E): CB 29.170 29.170 29.042 0.128 RESID 18 (E): H 7.674 7.674 7.538 0.136 RESID 19 (E): N 119.211 119.211 118.806 0.405 RESID 19 (E): HA 4.047 4.047 4.005 0.042 RESID 19 (E): C 180.374 180.374 178.125 2.249 RESID 19 (E): CA 59.441 59.441 58.588 0.853 RESID 19 (E): CB 30.269 30.269 29.418 0.851 RESID 19 (E): H 7.782 7.782 7.416 0.366 RESID 20 (L): N 119.264 119.264 119.952 -0.688 RESID 20 (L): HA 3.761 3.761 3.972 -0.211 RESID 20 (L): C 181.666 181.666 178.757 2.909 RESID 20 (L): CA 57.862 57.862 57.663 0.200 RESID 20 (L): CB 42.111 42.111 41.996 0.115 RESID 20 (L): H 8.507 8.507 7.221 1.286 RESID 21 (I): N 117.879 117.879 117.510 0.369 RESID 21 (I): HA 3.697 3.697 3.853 -0.156 RESID 21 (I): C 181.696 181.696 176.989 4.707 RESID 21 (I): CA 65.174 65.174 62.029 3.145 RESID 21 (I): CB 38.420 38.420 37.716 0.704 RESID 21 (I): H 7.750 7.750 7.138 0.612 RESID 22 (E): N 116.656 116.656 120.338 -3.682 RESID 22 (E): HA 3.891 3.891 3.967 -0.076 RESID 22 (E): C 180.424 180.424 178.623 1.801 RESID 22 (E): CA 59.864 59.864 59.020 0.844 RESID 22 (E): CB 30.047 30.047 28.892 1.155 RESID 22 (E): H 8.203 8.203 7.564 0.639 RESID 23 (K): N 113.426 113.426 116.993 -3.567 RESID 23 (K): HA 4.392 4.392 4.095 0.297 RESID 23 (K): C 180.639 180.639 178.194 2.445 RESID 23 (K): CA 57.952 57.952 58.844 -0.892 RESID 23 (K): CB 34.655 34.655 32.413 2.242 RESID 23 (K): H 8.713 8.713 7.376 1.337 RESID 24 (E): N 115.943 115.943 118.017 -2.074 RESID 24 (E): HA 4.730 4.730 4.231 0.499 RESID 24 (E): C 177.407 177.407 177.306 0.101 RESID 24 (E): CA 56.241 56.241 57.036 -0.795 RESID 24 (E): CB 30.664 30.664 30.642 0.022 RESID 24 (E): H 8.225 8.225 7.660 0.565 RESID 25 (M): N 115.075 115.075 118.617 -3.542 RESID 25 (M): HA 4.832 4.832 4.274 0.558 RESID 25 (M): C 177.286 177.286 176.025 1.261 RESID 25 (M): CA 55.022 55.022 55.208 -0.186 RESID 25 (M): CB 37.416 37.416 32.584 4.832 RESID 25 (M): H 6.860 6.860 7.593 -0.733 RESID 26 (Q): N 122.801 122.801 121.030 1.771 RESID 26 (Q): HA 4.345 4.345 4.351 -0.006 RESID 26 (Q): C 175.718 175.718 176.112 -0.394 RESID 26 (Q): CA 52.909 52.909 55.773 -2.864 RESID 26 (Q): CB 28.417 28.417 28.978 -0.561 RESID 26 (Q): H 9.264 9.264 8.519 0.745 RESID 27 (P): HA 3.915 3.915 4.365 -0.450 RESID 27 (P): C 177.450 177.450 175.752 1.698 RESID 27 (P): CA 64.908 64.908 64.825 0.083 RESID 27 (P): CB 31.265 31.265 32.014 -0.749 RESID 28 (N): N 118.995 118.995 113.547 5.448 RESID 28 (N): HA 4.475 4.475 5.216 -0.741 RESID 28 (N): C 179.421 179.421 174.004 5.417 RESID 28 (N): CA 55.368 55.368 52.750 2.618 RESID 28 (N): CB 38.967 38.967 40.170 -1.203 RESID 28 (N): H 8.458 8.458 8.201 0.257 RESID 29 (E): N 123.128 123.128 119.379 3.749 RESID 29 (E): HA 4.291 4.291 4.555 -0.264 RESID 29 (E): C 175.883 175.883 174.458 1.425 RESID 29 (E): CA 56.876 56.876 54.824 2.052 RESID 29 (E): CB 31.863 31.863 33.944 -2.081 RESID 29 (E): H 8.294 8.294 7.631 0.663 RESID 30 (V): N 123.635 123.635 120.792 2.843 RESID 30 (V): HA 5.293 5.293 4.539 0.754 RESID 30 (V): C 177.201 177.201 175.126 2.075 RESID 30 (V): CA 60.562 60.562 61.625 -1.063 RESID 30 (V): CB 33.419 33.419 34.073 -0.654 RESID 30 (V): H 8.067 8.067 8.476 -0.409 RESID 31 (A): N 127.391 127.391 129.720 -2.329 RESID 31 (A): HA 4.919 4.919 4.981 -0.062 RESID 31 (A): C 176.179 176.179 175.842 0.337 RESID 31 (A): CA 51.470 51.470 50.364 1.106 RESID 31 (A): CB 24.772 24.772 21.735 3.037 RESID 31 (A): H 9.086 9.086 8.179 0.907 RESID 32 (I): N 118.468 118.468 125.924 -7.456 RESID 32 (I): HA 5.102 5.102 4.318 0.784 RESID 32 (I): C 176.300 176.300 174.699 1.601 RESID 32 (I): CA 59.604 59.604 60.707 -1.103 RESID 32 (I): CB 41.416 41.416 39.147 2.269 RESID 32 (I): H 8.175 8.175 8.052 0.123 RESID 33 (F): N 123.926 123.926 128.003 -4.077 RESID 33 (F): HA 5.407 5.407 5.599 -0.192 RESID 33 (F): C 176.695 176.695 176.236 0.459 RESID 33 (F): CA 56.627 56.627 55.073 1.554 RESID 33 (F): CB 41.583 41.583 39.128 2.455 RESID 33 (F): H 9.277 9.277 8.984 0.293 RESID 34 (M): N 120.519 120.519 124.224 -3.705 RESID 34 (M): HA 5.517 5.517 5.388 0.129 RESID 34 (M): C 177.123 177.123 175.397 1.726 RESID 34 (M): CA 53.515 53.515 56.313 -2.798 RESID 34 (M): CB 36.447 36.447 34.678 1.769 RESID 34 (M): H 8.606 8.606 8.498 0.108 RESID 35 (F): N 118.119 118.119 118.238 -0.119 RESID 35 (F): HA 4.642 4.642 5.145 -0.503 RESID 35 (F): C 175.188 175.188 174.107 1.081 RESID 35 (F): CA 56.100 56.100 56.014 0.086 RESID 35 (F): CB 41.450 41.450 41.150 0.300 RESID 35 (F): H 8.832 8.832 8.842 -0.010 RESID 36 (E): N 120.598 120.598 123.536 -2.938 RESID 36 (E): HA 4.890 4.890 4.302 0.588 RESID 36 (E): C 179.258 179.258 175.431 3.827 RESID 36 (E): CA 57.184 57.184 55.768 1.416 RESID 36 (E): CB 30.844 30.844 30.004 0.840 RESID 36 (E): H 9.421 9.421 8.813 0.608 RESID 37 (V): N 122.817 122.817 119.457 3.360 RESID 37 (V): HA 4.230 4.230 4.177 0.053 RESID 37 (V): C 176.550 176.550 176.876 -0.326 RESID 37 (V): CA 65.923 65.923 61.964 3.959 RESID 37 (V): H 9.005 9.005 7.510 1.495 RESID 38 (G): N 109.660 109.660 107.864 1.796 RESID 38 (G): C 173.860 173.860 173.466 0.394 RESID 38 (G): CA 44.560 44.560 44.667 -0.107 RESID 38 (G): H 8.440 8.440 8.182 0.258 RESID 39 (D): N 119.440 119.440 117.489 1.951 RESID 39 (D): HA 4.910 4.910 4.071 0.839 RESID 39 (D): C 177.550 177.550 175.873 1.677 RESID 39 (D): CA 54.420 54.420 54.479 -0.059 RESID 39 (D): CB 37.150 37.150 40.189 -3.039 RESID 39 (D): H 8.330 8.330 7.877 0.453 RESID 40 (F): N 123.361 123.361 114.900 8.461 RESID 40 (F): HA 4.620 4.620 4.537 0.083 RESID 40 (F): CA 56.250 56.250 58.162 -1.912 RESID 40 (F): CB 36.150 36.150 39.296 -3.146 RESID 40 (F): H 7.949 7.949 6.986 0.963 RESID 41 (S): N 121.483 121.483 116.043 5.440 RESID 41 (S): HA 4.492 4.492 4.238 0.254 RESID 41 (S): C 174.554 174.554 175.835 -1.281 RESID 41 (S): CA 59.660 59.660 60.083 -0.423 RESID 41 (S): CB 63.220 63.220 63.085 0.135 RESID 41 (S): H 8.519 8.519 8.237 0.282 RESID 42 (N): N 118.920 118.920 119.151 -0.231 RESID 42 (N): HA 4.910 4.910 4.709 0.201 RESID 42 (N): CA 53.490 53.490 54.358 -0.868 RESID 42 (N): CB 38.120 38.120 38.209 -0.089 RESID 42 (N): H 8.330 8.330 8.275 0.055 RESID 43 (I): N 121.540 121.540 121.334 0.206 RESID 43 (I): HA 4.180 4.180 3.855 0.325 RESID 43 (I): CA 60.110 60.110 66.350 -6.240 RESID 43 (I): CB 38.440 38.440 35.078 3.362 RESID 43 (I): H 8.293 8.293 7.182 1.111 RESID 44 (P): HA 4.461 4.461 4.371 0.090 RESID 44 (P): C 176.465 176.465 178.496 -2.031 RESID 44 (P): CA 65.358 65.358 65.111 0.248 RESID 44 (P): CB 30.441 30.441 31.128 -0.687 RESID 45 (K): N 116.236 116.236 119.389 -3.153 RESID 45 (K): HA 4.128 4.128 4.100 0.028 RESID 45 (K): C 181.467 181.467 178.540 2.927 RESID 45 (K): CA 59.712 59.712 59.010 0.703 RESID 45 (K): CB 33.281 33.281 32.467 0.814 RESID 45 (K): H 7.270 7.270 7.629 -0.359 RESID 46 (S): N 116.059 116.059 115.806 0.253 RESID 46 (S): HA 4.080 4.080 4.164 -0.084 RESID 46 (S): C 177.432 177.432 176.977 0.455 RESID 46 (S): CA 63.202 63.202 60.930 2.272 RESID 46 (S): CB 62.118 62.118 62.862 -0.744 RESID 46 (S): H 8.293 8.293 7.947 0.346 RESID 47 (A): N 126.579 126.579 123.314 3.265 RESID 47 (A): HA 4.128 4.128 3.987 0.141 RESID 47 (A): C 181.528 181.528 178.168 3.360 RESID 47 (A): CA 55.704 55.704 54.679 1.025 RESID 47 (A): CB 18.326 18.326 18.107 0.219 RESID 47 (A): H 6.990 6.990 7.728 -0.738 RESID 48 (E): N 117.980 117.980 117.565 0.415 RESID 48 (E): HA 4.062 4.062 3.160 0.902 RESID 48 (E): C 180.822 180.822 177.898 2.924 RESID 48 (E): CA 59.100 59.100 57.547 1.553 RESID 48 (E): CB 29.770 29.770 29.191 0.579 RESID 48 (E): H 7.863 7.863 7.449 0.414 RESID 49 (F): N 122.179 122.179 118.550 3.629 RESID 49 (F): HA 4.117 4.117 4.136 -0.019 RESID 49 (F): C 179.580 179.580 176.906 2.674 RESID 49 (F): CA 57.813 57.813 60.616 -2.803 RESID 49 (F): CB 41.695 41.695 39.128 2.567 RESID 49 (F): H 8.341 8.341 7.639 0.702 RESID 50 (I): N 117.469 117.469 116.844 0.625 RESID 50 (I): HA 3.533 3.533 3.998 -0.465 RESID 50 (I): C 179.698 179.698 176.225 3.473 RESID 50 (I): CA 62.884 62.884 62.233 0.651 RESID 50 (I): CB 36.669 36.669 37.906 -1.237 RESID 50 (I): H 8.322 8.322 7.236 1.086 RESID 51 (Q): N 117.190 117.190 118.523 -1.333 RESID 51 (Q): HA 4.261 4.261 4.517 -0.256 RESID 51 (Q): C 182.627 182.627 176.178 6.449 RESID 51 (Q): CA 58.862 58.862 54.761 4.101 RESID 51 (Q): CB 28.451 28.451 30.677 -2.226 RESID 51 (Q): H 7.887 7.887 7.593 0.294 RESID 52 (S): N 117.670 117.670 123.318 -5.648 RESID 52 (S): HA 4.137 4.137 4.248 -0.111 RESID 52 (S): CA 61.401 61.401 61.697 -0.296 RESID 52 (S): CB 62.615 62.615 63.361 -0.746 RESID 52 (S): H 8.556 8.556 8.986 -0.430 RESID 53 (K): N 119.008 119.008 119.173 -0.165 RESID 53 (K): HA 4.170 4.170 4.436 -0.266 RESID 53 (K): C 177.911 177.911 175.688 2.223 RESID 53 (K): CA 54.662 54.662 55.738 -1.076 RESID 53 (K): CB 32.652 32.652 32.194 0.458 RESID 53 (K): H 7.064 7.064 7.892 -0.828 RESID 54 (G): N 105.188 105.188 106.052 -0.864 RESID 54 (G): C 175.528 175.528 173.123 2.405 RESID 54 (G): CA 45.118 45.118 45.430 -0.312 RESID 54 (G): H 7.548 7.548 8.028 -0.480 RESID 55 (H): N 118.294 118.294 119.214 -0.920 RESID 55 (H): HA 4.947 4.947 5.041 -0.094 RESID 55 (H): C 175.240 175.240 173.737 1.503 RESID 55 (H): CA 54.847 54.847 53.658 1.188 RESID 55 (H): CB 31.315 31.315 30.268 1.047 RESID 55 (H): H 6.998 6.998 7.687 -0.689 RESID 56 (E): N 118.205 118.205 125.297 -7.092 RESID 56 (E): HA 4.666 4.666 4.468 0.198 RESID 56 (E): C 176.766 176.766 174.824 1.942 RESID 56 (E): CA 55.162 55.162 54.687 0.475 RESID 56 (E): CB 33.110 33.110 32.097 1.013 RESID 56 (E): H 8.509 8.509 8.147 0.362 RESID 57 (L): N 127.769 127.769 127.357 0.412 RESID 57 (L): HA 4.786 4.786 4.805 -0.019 RESID 57 (L): C 177.854 177.854 177.516 0.338 RESID 57 (L): CA 53.780 53.780 53.620 0.160 RESID 57 (L): CB 42.676 42.676 40.332 2.344 RESID 57 (L): H 8.978 8.978 8.838 0.140 RESID 58 (L): N 128.364 128.364 124.941 3.423 RESID 58 (L): HA 4.402 4.402 4.054 0.348 RESID 58 (L): C 179.469 179.469 177.569 1.900 RESID 58 (L): CA 56.534 56.534 57.575 -1.041 RESID 58 (L): CB 42.371 42.371 42.725 -0.354 RESID 58 (L): H 9.128 9.128 7.852 1.276 RESID 59 (N): N 113.622 113.622 115.960 -2.338 RESID 59 (N): HA 4.918 4.918 4.883 0.035 RESID 59 (N): C 175.560 175.560 174.150 1.410 RESID 59 (N): CA 52.389 52.389 52.253 0.136 RESID 59 (N): CB 41.887 41.887 39.576 2.311 RESID 59 (N): H 7.574 7.574 7.948 -0.374 RESID 60 (S): N 118.134 118.134 120.444 -2.310 RESID 60 (S): HA 4.045 4.045 4.313 -0.268 RESID 60 (S): CA 56.925 56.925 58.561 -1.636 RESID 60 (S): CB 63.649 63.649 63.947 -0.298 RESID 60 (S): H 8.436 8.436 8.564 -0.128 RESID 61 (L): N 128.266 128.266 120.207 8.059 RESID 61 (L): HA 4.219 4.219 4.530 -0.311 RESID 61 (L): CA 55.106 55.106 55.696 -0.590 RESID 61 (L): CB 44.577 44.577 42.530 2.047 RESID 61 (L): H 8.725 8.725 8.276 0.449 RESID 62 (R): N 122.383 122.383 125.172 -2.789 RESID 62 (R): HA 4.312 4.312 4.286 0.026 RESID 62 (R): C 176.560 176.560 176.107 0.453 RESID 62 (R): CA 57.290 57.290 54.017 3.273 RESID 62 (R): CB 30.828 30.828 27.485 3.343 RESID 62 (R): H 7.303 7.303 9.107 -1.804 RESID 63 (F): N 120.560 120.560 119.850 0.710 RESID 63 (F): HA 4.613 4.613 4.197 0.416 RESID 63 (F): CA 61.377 61.377 58.896 2.481 RESID 63 (F): CB 39.908 39.908 37.883 2.025 RESID 63 (F): H 8.321 8.321 7.988 0.333 RESID 64 (N): N 117.616 117.616 116.880 0.736 RESID 64 (N): HA 4.377 4.377 3.681 0.696 RESID 64 (N): C 176.642 176.642 175.278 1.364 RESID 64 (N): CA 53.465 53.465 54.778 -1.313 RESID 64 (N): CB 37.450 37.450 37.884 -0.434 RESID 64 (N): H 8.101 8.101 7.671 0.430 RESID 65 (Q): N 115.548 115.548 117.554 -2.006 RESID 65 (Q): HA 4.275 4.275 4.374 -0.099 RESID 65 (Q): C 178.411 178.411 174.785 3.626 RESID 65 (Q): CA 59.127 59.127 54.400 4.727 RESID 65 (Q): CB 28.650 28.650 30.609 -1.959 RESID 65 (Q): H 8.330 8.330 7.369 0.961 RESID 66 (A): N 120.802 120.802 122.350 -1.548 RESID 66 (A): HA 4.652 4.652 4.248 0.404 RESID 66 (A): C 178.893 178.893 177.066 1.827 RESID 66 (A): CA 52.751 52.751 52.306 0.445 RESID 66 (A): CB 21.705 21.705 19.423 2.282 RESID 66 (A): H 8.346 8.346 8.267 0.079 RESID 67 (D): N 118.909 118.909 119.739 -0.830 RESID 67 (D): HA 4.612 4.612 4.426 0.186 RESID 67 (D): C 175.639 175.639 175.560 0.079 RESID 67 (D): CA 54.726 54.726 54.830 -0.104 RESID 67 (D): CB 45.152 45.152 39.369 5.783 RESID 67 (D): H 8.117 8.117 8.461 -0.344 RESID 68 (W): HA 4.477 4.477 4.790 -0.313 RESID 68 (W): CA 56.253 56.253 55.843 0.410 RESID 68 (W): CB 33.719 33.719 33.497 0.222 RESID 68 (W): H 8.310 8.310 7.557 0.753 RESID 69 (T): N 114.495 114.495 112.286 2.209 RESID 69 (T): HA 5.605 5.605 4.789 0.816 RESID 69 (T): C 176.005 176.005 173.077 2.928 RESID 69 (T): CA 58.855 58.855 60.376 -1.521 RESID 69 (T): CB 72.755 72.755 70.580 2.175 RESID 69 (T): H 7.985 7.985 8.126 -0.141 RESID 70 (I): N 114.448 114.448 127.748 -13.300 RESID 70 (I): HA 5.384 5.384 4.648 0.736 RESID 70 (I): C 175.751 175.751 173.837 1.914 RESID 70 (I): CA 59.637 59.637 58.699 0.938 RESID 70 (I): CB 41.689 41.689 41.467 0.223 RESID 70 (I): H 8.807 8.807 8.182 0.625 RESID 71 (V): N 124.084 124.084 129.858 -5.774 RESID 71 (V): HA 5.012 5.012 4.299 0.713 RESID 71 (V): C 177.625 177.625 174.904 2.721 RESID 71 (V): CA 61.647 61.647 61.642 0.005 RESID 71 (V): CB 32.482 32.482 32.053 0.429 RESID 71 (V): H 8.500 8.500 8.749 -0.249 RESID 72 (V): N 127.753 127.753 125.706 2.047 RESID 72 (V): HA 5.147 5.147 4.623 0.524 RESID 72 (V): C 175.444 175.444 174.898 0.546 RESID 72 (V): CA 60.252 60.252 60.392 -0.140 RESID 72 (V): CB 37.425 37.425 33.844 3.581 RESID 72 (V): H 9.280 9.280 8.596 0.684 RESID 73 (R): N 125.839 125.839 126.287 -0.448 RESID 73 (R): HA 5.458 5.458 5.257 0.201 RESID 73 (R): C 177.981 177.981 176.392 1.589 RESID 73 (R): CA 53.788 53.788 53.891 -0.103 RESID 73 (R): CB 33.855 33.855 31.126 2.729 RESID 73 (R): H 9.194 9.194 8.704 0.490 RESID 74 (K): N 129.522 129.522 126.149 3.373 RESID 74 (K): HA 4.323 4.323 4.468 -0.145 RESID 74 (K): C 178.340 178.340 176.646 1.694 RESID 74 (K): CA 55.983 55.983 57.936 -1.953 RESID 74 (K): CB 33.103 33.103 33.441 -0.338 RESID 74 (K): H 10.930 10.930 8.150 2.780 RESID 75 (K): N 131.817 131.817 118.665 13.152 RESID 75 (K): HA 4.489 4.489 4.690 -0.201 RESID 75 (K): CA 55.927 55.927 55.573 0.354 RESID 75 (K): CB 29.730 29.730 36.167 -6.437 RESID 75 (K): H 10.873 10.873 7.927 2.946 N HA C CA CB H RESID 3 (R): 4.569 -0.008 2.478 -0.895 -0.074 -0.001 RESID 4 (F): 3.296 -0.088 1.756 -0.519 -0.605 -0.564 RESID 5 (D): -5.782 -0.483 2.056 -1.265 0.216 0.399 RESID 6 (L): -0.784 -0.106 ----- -0.015 0.839 0.094 RESID 7 (R): -0.087 0.027 2.054 -5.063 1.137 0.274 RESID 8 (P): ----- -0.014 1.871 0.878 0.213 ----- RESID 9 (L): -4.731 -0.250 3.136 0.728 -0.543 -0.250 RESID 10 (K): 0.242 -0.076 3.942 0.074 3.127 0.803 RESID 11 (A): 1.596 0.198 0.785 1.589 -0.797 0.151 RESID 12 (G): -0.846 ----- 3.323 1.166 ----- -0.986 RESID 13 (I): 0.627 -0.066 0.000 -1.641 -1.745 0.894 RESID 14 (F): -0.722 -0.820 2.790 2.719 -0.126 -0.637 RESID 15 (E): 2.332 0.848 4.472 2.964 -0.419 0.201 RESID 16 (R): 2.558 0.199 0.835 -1.680 -0.896 0.776 RESID 17 (L): -0.500 -0.483 0.982 2.048 1.273 -0.046 RESID 18 (E): -2.664 0.597 1.444 0.550 0.128 0.136 RESID 19 (E): 0.405 0.042 2.249 0.853 0.851 0.366 RESID 20 (L): -0.688 -0.211 2.909 0.200 0.115 1.286 RESID 21 (I): 0.369 -0.156 4.707 3.145 0.704 0.612 RESID 22 (E): -3.682 -0.076 1.801 0.844 1.155 0.639 RESID 23 (K): -3.567 0.297 2.445 -0.892 2.242 1.337 RESID 24 (E): -2.074 0.499 0.101 -0.795 0.022 0.565 RESID 25 (M): -3.542 0.558 1.261 -0.186 4.832 -0.733 RESID 26 (Q): 1.771 -0.006 -0.394 -2.864 -0.561 0.745 RESID 27 (P): ----- -0.450 1.698 0.083 -0.749 ----- RESID 28 (N): 5.448 -0.741 5.417 2.618 -1.203 0.257 RESID 29 (E): 3.749 -0.264 1.425 2.052 -2.081 0.663 RESID 30 (V): 2.843 0.754 2.075 -1.063 -0.654 -0.409 RESID 31 (A): -2.329 -0.062 0.337 1.106 3.037 0.907 RESID 32 (I): -7.456 0.784 1.601 -1.103 2.269 0.123 RESID 33 (F): -4.077 -0.192 0.459 1.554 2.455 0.293 RESID 34 (M): -3.705 0.129 1.726 -2.798 1.769 0.108 RESID 35 (F): -0.119 -0.503 1.081 0.086 0.300 -0.010 RESID 36 (E): -2.938 0.588 3.827 1.416 0.840 0.608 RESID 37 (V): 3.360 0.053 -0.326 3.959 ----- 1.495 RESID 38 (G): 1.796 ----- 0.394 -0.107 ----- 0.258 RESID 39 (D): 1.951 0.839 1.677 -0.059 -3.039 0.453 RESID 40 (F): 8.461 0.083 ----- -1.912 -3.146 0.963 RESID 41 (S): 5.440 0.254 -1.281 -0.423 0.135 0.282 RESID 42 (N): -0.231 0.201 ----- -0.868 -0.089 0.055 RESID 43 (I): 0.206 0.325 ----- -6.240 3.362 1.111 RESID 44 (P): ----- 0.090 -2.031 0.248 -0.687 ----- RESID 45 (K): -3.153 0.028 2.927 0.703 0.814 -0.359 RESID 46 (S): 0.253 -0.084 0.455 2.272 -0.744 0.346 RESID 47 (A): 3.265 0.141 3.360 1.025 0.219 -0.738 RESID 48 (E): 0.415 0.902 2.924 1.553 0.579 0.414 RESID 49 (F): 3.629 -0.019 2.674 -2.803 2.567 0.702 RESID 50 (I): 0.625 -0.465 3.473 0.651 -1.237 1.086 RESID 51 (Q): -1.333 -0.256 6.449 4.101 -2.226 0.294 RESID 52 (S): -5.648 -0.111 ----- -0.296 -0.746 -0.430 RESID 53 (K): -0.165 -0.266 2.223 -1.076 0.458 -0.828 RESID 54 (G): -0.864 ----- 2.405 -0.312 ----- -0.480 RESID 55 (H): -0.920 -0.094 1.503 1.188 1.047 -0.689 RESID 56 (E): -7.092 0.198 1.942 0.475 1.013 0.362 RESID 57 (L): 0.412 -0.019 0.338 0.160 2.344 0.140 RESID 58 (L): 3.423 0.348 1.900 -1.041 -0.354 1.276 RESID 59 (N): -2.338 0.035 1.410 0.136 2.311 -0.374 RESID 60 (S): -2.310 -0.268 ----- -1.636 -0.298 -0.128 RESID 61 (L): 8.059 -0.311 ----- -0.590 2.047 0.449 RESID 62 (R): -2.789 0.026 0.453 3.273 3.343 -1.804 RESID 63 (F): 0.710 0.416 ----- 2.481 2.025 0.333 RESID 64 (N): 0.736 0.696 1.364 -1.313 -0.434 0.430 RESID 65 (Q): -2.006 -0.099 3.626 4.727 -1.959 0.961 RESID 66 (A): -1.548 0.404 1.827 0.445 2.282 0.079 RESID 67 (D): -0.830 0.186 0.079 -0.104 5.783 -0.344 RESID 68 (W): ----- -0.313 ----- 0.410 0.222 0.753 RESID 69 (T): 2.209 0.816 2.928 -1.521 2.175 -0.141 RESID 70 (I): -13.300 0.736 1.914 0.938 0.223 0.625 RESID 71 (V): -5.774 0.713 2.721 0.005 0.429 -0.249 RESID 72 (V): 2.047 0.524 0.546 -0.140 3.581 0.684 RESID 73 (R): -0.448 0.201 1.589 -0.103 2.729 0.490 RESID 74 (K): 3.373 -0.145 1.694 -1.953 -0.338 2.780 RESID 75 (K): 13.152 -0.201 ----- 0.354 -6.437 2.946 DATA CS_STAT_INFO N RMS: 4.053 ppm Count: 70 Average Difference: -0.027 +/- 4.083 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 76 Average Difference: -0.073 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 2.383 ppm Count: 64 Average Difference: -1.864 +/- 1.496 ppm DATA CS_STAT_INFO CA RMS: 1.863 ppm Count: 74 Average Difference: -0.167 +/- 1.868 ppm DATA CS_STAT_INFO CB RMS: 2.008 ppm Count: 70 Average Difference: -0.551 +/- 1.945 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 71 Average Difference: -0.317 +/- 0.748 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 119.982 7.417 RESID 2 (K): HA 3.954 3.954 4.716 -0.762 RESID 2 (K): C 175.826 175.826 174.567 1.259 RESID 2 (K): CA 57.475 57.475 55.722 1.753 RESID 2 (K): CB 34.009 34.009 33.089 0.920 RESID 2 (K): H 9.167 9.167 8.239 0.928 RESID 3 (R): N 121.207 121.207 119.020 2.187 RESID 3 (R): HA 4.797 4.797 4.811 -0.014 RESID 3 (R): C 176.719 176.719 174.488 2.231 RESID 3 (R): CA 54.082 54.082 55.259 -1.177 RESID 3 (R): CB 32.816 32.816 32.945 -0.129 RESID 3 (R): H 7.705 7.705 7.820 -0.115 RESID 4 (F): N 124.380 124.380 120.566 3.814 RESID 4 (F): HA 4.729 4.729 4.825 -0.096 RESID 4 (F): C 176.180 176.180 173.945 2.235 RESID 4 (F): CA 56.584 56.584 57.354 -0.770 RESID 4 (F): CB 41.758 41.758 43.138 -1.380 RESID 4 (F): H 8.913 8.913 9.492 -0.579 RESID 5 (D): N 123.331 123.331 128.001 -4.670 RESID 5 (D): HA 4.390 4.390 4.950 -0.560 RESID 5 (D): C 177.524 177.524 175.095 2.429 RESID 5 (D): CA 53.344 53.344 54.490 -1.147 RESID 5 (D): CB 41.043 41.043 41.868 -0.825 RESID 5 (D): H 9.113 9.113 8.544 0.569 RESID 6 (L): N 122.540 122.540 125.713 -3.173 RESID 6 (L): HA 4.304 4.304 4.519 -0.215 RESID 6 (L): CA 55.260 55.260 53.830 1.430 RESID 6 (L): CB 42.680 42.680 41.935 0.745 RESID 6 (L): H 8.305 8.305 8.672 -0.367 RESID 7 (R): N 121.715 121.715 122.144 -0.429 RESID 7 (R): HA 4.156 4.156 4.107 0.049 RESID 7 (R): C 177.664 177.664 175.902 1.762 RESID 7 (R): CA 56.463 56.463 59.756 -3.293 RESID 7 (R): CB 29.315 29.315 28.647 0.668 RESID 7 (R): H 8.293 8.293 8.414 -0.121 RESID 8 (P): HA 4.365 4.365 4.342 0.023 RESID 8 (P): C 178.886 178.886 176.261 2.625 RESID 8 (P): CA 65.193 65.193 63.403 1.790 RESID 8 (P): CB 31.566 31.566 31.605 -0.039 RESID 9 (L): N 114.107 114.107 121.463 -7.356 RESID 9 (L): HA 4.175 4.175 4.277 -0.102 RESID 9 (L): C 178.897 178.897 176.481 2.416 RESID 9 (L): CA 54.878 54.878 54.466 0.412 RESID 9 (L): CB 41.222 41.222 42.894 -1.672 RESID 9 (L): H 7.310 7.310 7.117 0.193 RESID 10 (K): N 116.563 116.563 124.399 -7.836 RESID 10 (K): HA 3.823 3.823 4.111 -0.288 RESID 10 (K): C 178.805 178.805 175.891 2.914 RESID 10 (K): CA 57.693 57.693 56.040 1.653 RESID 10 (K): CB 34.124 34.124 33.185 0.939 RESID 10 (K): H 8.132 8.132 8.239 -0.107 RESID 11 (A): N 124.134 124.134 122.453 1.681 RESID 11 (A): HA 4.399 4.399 3.826 0.573 RESID 11 (A): C 178.877 178.877 178.576 0.301 RESID 11 (A): CA 53.292 53.292 53.266 0.026 RESID 11 (A): CB 19.310 19.310 18.350 0.960 RESID 11 (A): H 8.239 8.239 8.151 0.088 RESID 12 (G): N 108.661 108.661 110.679 -2.018 RESID 12 (G): C 178.614 178.614 175.370 3.244 RESID 12 (G): CA 47.640 47.640 45.638 2.002 RESID 12 (G): H 8.186 8.186 8.947 -0.761 RESID 13 (I): N 123.465 123.465 123.915 -0.450 RESID 13 (I): HA 4.150 4.150 4.272 -0.122 RESID 13 (I): C 177.234 177.234 176.689 0.545 RESID 13 (I): CA 60.500 60.500 62.669 -2.169 RESID 13 (I): CB 36.970 36.970 38.560 -1.590 RESID 13 (I): H 8.309 8.309 7.382 0.927 RESID 14 (F): N 119.560 119.560 120.072 -0.512 RESID 14 (F): HA 3.354 3.354 4.135 -0.781 RESID 14 (F): C 179.301 179.301 176.681 2.620 RESID 14 (F): CA 63.883 63.883 60.922 2.961 RESID 14 (F): CB 37.608 37.608 37.873 -0.265 RESID 14 (F): H 7.801 7.801 7.991 -0.190 RESID 15 (E): N 121.567 121.567 119.185 2.382 RESID 15 (E): HA 4.260 4.260 3.452 0.808 RESID 15 (E): C 181.428 181.428 177.052 4.376 RESID 15 (E): CA 60.579 60.579 57.505 3.075 RESID 15 (E): CB 28.158 28.158 28.766 -0.608 RESID 15 (E): H 8.331 8.331 8.269 0.062 RESID 16 (R): N 121.602 121.602 119.104 2.498 RESID 16 (R): HA 4.104 4.104 3.780 0.324 RESID 16 (R): C 179.418 179.418 178.430 0.988 RESID 16 (R): CA 56.877 56.877 58.382 -1.505 RESID 16 (R): CB 29.397 29.397 30.238 -0.841 RESID 16 (R): H 8.240 8.240 7.849 0.391 RESID 17 (L): N 119.769 119.769 119.876 -0.107 RESID 17 (L): HA 3.619 3.619 4.174 -0.555 RESID 17 (L): C 179.136 179.136 177.973 1.163 RESID 17 (L): CA 59.104 59.104 56.178 2.926 RESID 17 (L): CB 42.770 42.770 41.529 1.241 RESID 17 (L): H 8.134 8.134 7.982 0.152 RESID 18 (E): N 115.547 115.547 118.333 -2.786 RESID 18 (E): HA 3.889 3.889 3.410 0.478 RESID 18 (E): C 179.643 179.643 178.154 1.489 RESID 18 (E): CA 59.929 59.929 59.561 0.368 RESID 18 (E): CB 29.170 29.170 28.879 0.291 RESID 18 (E): H 7.674 7.674 7.635 0.039 RESID 19 (E): N 119.211 119.211 119.133 0.078 RESID 19 (E): HA 4.047 4.047 4.048 -0.001 RESID 19 (E): C 180.374 180.374 178.013 2.361 RESID 19 (E): CA 59.441 59.441 58.527 0.914 RESID 19 (E): CB 30.269 30.269 29.469 0.800 RESID 19 (E): H 7.782 7.782 7.388 0.394 RESID 20 (L): N 119.264 119.264 119.856 -0.592 RESID 20 (L): HA 3.761 3.761 3.967 -0.206 RESID 20 (L): C 181.666 181.666 178.613 3.053 RESID 20 (L): CA 57.862 57.862 57.751 0.111 RESID 20 (L): CB 42.111 42.111 41.950 0.161 RESID 20 (L): H 8.507 8.507 7.255 1.252 RESID 21 (I): N 117.879 117.879 117.128 0.751 RESID 21 (I): HA 3.697 3.697 3.921 -0.224 RESID 21 (I): C 181.696 181.696 177.480 4.216 RESID 21 (I): CA 65.174 65.174 61.694 3.480 RESID 21 (I): CB 38.420 38.420 38.031 0.390 RESID 21 (I): H 7.750 7.750 7.081 0.669 RESID 22 (E): N 116.656 116.656 120.748 -4.092 RESID 22 (E): HA 3.891 3.891 3.998 -0.107 RESID 22 (E): C 180.424 180.424 178.600 1.824 RESID 22 (E): CA 59.864 59.864 59.486 0.378 RESID 22 (E): CB 30.047 30.047 29.256 0.791 RESID 22 (E): H 8.203 8.203 7.609 0.594 RESID 23 (K): N 113.426 113.426 116.889 -3.463 RESID 23 (K): HA 4.392 4.392 4.160 0.232 RESID 23 (K): C 180.639 180.639 177.686 2.953 RESID 23 (K): CA 57.952 57.952 58.559 -0.607 RESID 23 (K): CB 34.655 34.655 32.592 2.063 RESID 23 (K): H 8.713 8.713 7.499 1.214 RESID 24 (E): N 115.943 115.943 116.671 -0.728 RESID 24 (E): HA 4.730 4.730 4.250 0.480 RESID 24 (E): C 177.407 177.407 176.470 0.937 RESID 24 (E): CA 56.241 56.241 56.674 -0.433 RESID 24 (E): CB 30.664 30.664 30.384 0.279 RESID 24 (E): H 8.225 8.225 7.661 0.564 RESID 25 (M): N 115.075 115.075 117.407 -2.332 RESID 25 (M): HA 4.832 4.832 4.570 0.262 RESID 25 (M): C 177.286 177.286 175.718 1.568 RESID 25 (M): CA 55.022 55.022 54.604 0.418 RESID 25 (M): CB 37.416 37.416 33.431 3.985 RESID 25 (M): H 6.860 6.860 7.070 -0.210 RESID 26 (Q): N 122.801 122.801 120.201 2.600 RESID 26 (Q): HA 4.345 4.345 4.455 -0.110 RESID 26 (Q): C 175.718 175.718 175.902 -0.184 RESID 26 (Q): CA 52.909 52.909 55.841 -2.932 RESID 26 (Q): CB 28.417 28.417 29.067 -0.650 RESID 26 (Q): H 9.264 9.264 8.397 0.867 RESID 27 (P): HA 3.915 3.915 4.342 -0.427 RESID 27 (P): C 177.450 177.450 175.970 1.480 RESID 27 (P): CA 64.908 64.908 64.504 0.403 RESID 27 (P): CB 31.265 31.265 32.139 -0.874 RESID 28 (N): N 118.995 118.995 114.144 4.851 RESID 28 (N): HA 4.475 4.475 5.301 -0.826 RESID 28 (N): C 179.421 179.421 173.903 5.518 RESID 28 (N): CA 55.368 55.368 52.519 2.849 RESID 28 (N): CB 38.967 38.967 39.722 -0.755 RESID 28 (N): H 8.458 8.458 8.266 0.192 RESID 29 (E): N 123.128 123.128 119.134 3.994 RESID 29 (E): HA 4.291 4.291 4.516 -0.225 RESID 29 (E): C 175.883 175.883 174.273 1.610 RESID 29 (E): CA 56.876 56.876 54.782 2.094 RESID 29 (E): CB 31.863 31.863 33.730 -1.867 RESID 29 (E): H 8.294 8.294 7.614 0.680 RESID 30 (V): N 123.635 123.635 120.989 2.646 RESID 30 (V): HA 5.293 5.293 4.694 0.599 RESID 30 (V): C 177.201 177.201 174.907 2.294 RESID 30 (V): CA 60.562 60.562 60.711 -0.149 RESID 30 (V): CB 33.419 33.419 33.962 -0.543 RESID 30 (V): H 8.067 8.067 8.411 -0.344 RESID 31 (A): N 127.391 127.391 130.719 -3.328 RESID 31 (A): HA 4.919 4.919 4.931 -0.012 RESID 31 (A): C 176.179 176.179 176.171 0.008 RESID 31 (A): CA 51.470 51.470 49.902 1.568 RESID 31 (A): CB 24.772 24.772 21.242 3.530 RESID 31 (A): H 9.086 9.086 8.418 0.668 RESID 32 (I): N 118.468 118.468 126.081 -7.613 RESID 32 (I): HA 5.102 5.102 4.547 0.555 RESID 32 (I): C 176.300 176.300 174.850 1.450 RESID 32 (I): CA 59.604 59.604 61.074 -1.470 RESID 32 (I): CB 41.416 41.416 38.454 2.962 RESID 32 (I): H 8.175 8.175 8.121 0.054 RESID 33 (F): N 123.926 123.926 127.778 -3.852 RESID 33 (F): HA 5.407 5.407 5.569 -0.162 RESID 33 (F): C 176.695 176.695 175.591 1.104 RESID 33 (F): CA 56.627 56.627 55.105 1.522 RESID 33 (F): CB 41.583 41.583 40.503 1.080 RESID 33 (F): H 9.277 9.277 8.952 0.325 RESID 34 (M): N 120.519 120.519 124.087 -3.568 RESID 34 (M): HA 5.517 5.517 5.543 -0.026 RESID 34 (M): C 177.123 177.123 174.948 2.175 RESID 34 (M): CA 53.515 53.515 54.739 -1.224 RESID 34 (M): CB 36.447 36.447 35.213 1.234 RESID 34 (M): H 8.606 8.606 9.405 -0.799 RESID 35 (F): N 118.119 118.119 121.678 -3.559 RESID 35 (F): HA 4.642 4.642 5.248 -0.606 RESID 35 (F): C 175.188 175.188 174.288 0.900 RESID 35 (F): CA 56.100 56.100 55.349 0.751 RESID 35 (F): CB 41.450 41.450 41.200 0.250 RESID 35 (F): H 8.832 8.832 8.552 0.280 RESID 36 (E): N 120.598 120.598 124.562 -3.964 RESID 36 (E): HA 4.890 4.890 4.256 0.634 RESID 36 (E): C 179.258 179.258 176.096 3.162 RESID 36 (E): CA 57.184 57.184 56.910 0.274 RESID 36 (E): CB 30.844 30.844 29.765 1.079 RESID 36 (E): H 9.421 9.421 8.821 0.600 RESID 37 (V): N 122.817 122.817 119.529 3.288 RESID 37 (V): HA 4.230 4.230 4.172 0.058 RESID 37 (V): C 176.550 176.550 177.227 -0.677 RESID 37 (V): CA 65.923 65.923 62.936 2.987 RESID 37 (V): H 9.005 9.005 7.678 1.327 RESID 38 (G): N 109.660 109.660 108.892 0.768 RESID 38 (G): C 173.860 173.860 174.299 -0.439 RESID 38 (G): CA 44.560 44.560 44.998 -0.438 RESID 38 (G): H 8.440 8.440 8.766 -0.326 RESID 39 (D): N 119.440 119.440 121.553 -2.113 RESID 39 (D): HA 4.910 4.910 4.599 0.311 RESID 39 (D): C 177.550 177.550 176.066 1.484 RESID 39 (D): CA 54.420 54.420 53.915 0.505 RESID 39 (D): CB 37.150 37.150 39.254 -2.104 RESID 39 (D): H 8.330 8.330 7.813 0.517 RESID 40 (F): N 123.361 123.361 121.478 1.883 RESID 40 (F): HA 4.620 4.620 4.286 0.334 RESID 40 (F): CA 56.250 56.250 58.898 -2.648 RESID 40 (F): CB 36.150 36.150 38.968 -2.818 RESID 40 (F): H 7.949 7.949 7.616 0.333 RESID 41 (S): N 121.483 121.483 115.677 5.806 RESID 41 (S): HA 4.492 4.492 3.827 0.665 RESID 41 (S): C 174.554 174.554 175.795 -1.241 RESID 41 (S): CA 59.660 59.660 59.860 -0.200 RESID 41 (S): CB 63.220 63.220 62.404 0.816 RESID 41 (S): H 8.519 8.519 7.747 0.772 RESID 42 (N): N 118.920 118.920 119.374 -0.454 RESID 42 (N): HA 4.910 4.910 4.614 0.296 RESID 42 (N): CA 53.490 53.490 55.127 -1.637 RESID 42 (N): CB 38.120 38.120 38.501 -0.381 RESID 42 (N): H 8.330 8.330 8.209 0.121 RESID 43 (I): N 121.540 121.540 120.948 0.592 RESID 43 (I): HA 4.180 4.180 3.854 0.326 RESID 43 (I): CA 60.110 60.110 66.125 -6.015 RESID 43 (I): CB 38.440 38.440 35.093 3.347 RESID 43 (I): H 8.293 8.293 7.064 1.229 RESID 44 (P): HA 4.461 4.461 4.393 0.068 RESID 44 (P): C 176.465 176.465 178.669 -2.204 RESID 44 (P): CA 65.358 65.358 65.247 0.111 RESID 44 (P): CB 30.441 30.441 31.066 -0.625 RESID 45 (K): N 116.236 116.236 119.014 -2.778 RESID 45 (K): HA 4.128 4.128 4.053 0.075 RESID 45 (K): C 181.467 181.467 178.564 2.903 RESID 45 (K): CA 59.712 59.712 59.339 0.373 RESID 45 (K): CB 33.281 33.281 32.137 1.144 RESID 45 (K): H 7.270 7.270 7.650 -0.380 RESID 46 (S): N 116.059 116.059 115.541 0.518 RESID 46 (S): HA 4.080 4.080 4.503 -0.423 RESID 46 (S): C 177.432 177.432 176.906 0.526 RESID 46 (S): CA 63.202 63.202 60.682 2.520 RESID 46 (S): CB 62.118 62.118 62.972 -0.855 RESID 46 (S): H 8.293 8.293 7.606 0.687 RESID 47 (A): N 126.579 126.579 124.443 2.136 RESID 47 (A): HA 4.128 4.128 4.358 -0.230 RESID 47 (A): C 181.528 181.528 178.285 3.243 RESID 47 (A): CA 55.704 55.704 54.459 1.245 RESID 47 (A): CB 18.326 18.326 18.244 0.082 RESID 47 (A): H 6.990 6.990 7.748 -0.758 RESID 48 (E): N 117.980 117.980 117.767 0.213 RESID 48 (E): HA 4.062 4.062 2.940 1.122 RESID 48 (E): C 180.822 180.822 177.364 3.458 RESID 48 (E): CA 59.100 59.100 57.532 1.568 RESID 48 (E): CB 29.770 29.770 29.352 0.418 RESID 48 (E): H 7.863 7.863 7.384 0.479 RESID 49 (F): N 122.179 122.179 117.209 4.970 RESID 49 (F): HA 4.117 4.117 4.166 -0.049 RESID 49 (F): C 179.580 179.580 176.860 2.720 RESID 49 (F): CA 57.813 57.813 60.388 -2.575 RESID 49 (F): CB 41.695 41.695 39.118 2.577 RESID 49 (F): H 8.341 8.341 7.711 0.630 RESID 50 (I): N 117.469 117.469 116.290 1.179 RESID 50 (I): HA 3.533 3.533 3.915 -0.382 RESID 50 (I): C 179.698 179.698 176.451 3.247 RESID 50 (I): CA 62.884 62.884 62.696 0.188 RESID 50 (I): CB 36.669 36.669 38.058 -1.389 RESID 50 (I): H 8.322 8.322 7.278 1.044 RESID 51 (Q): N 117.190 117.190 117.529 -0.339 RESID 51 (Q): HA 4.261 4.261 4.458 -0.197 RESID 51 (Q): C 182.627 182.627 175.221 7.406 RESID 51 (Q): CA 58.862 58.862 54.793 4.069 RESID 51 (Q): CB 28.451 28.451 32.004 -3.553 RESID 51 (Q): H 7.887 7.887 7.597 0.290 RESID 52 (S): N 117.670 117.670 118.637 -0.967 RESID 52 (S): HA 4.137 4.137 4.211 -0.074 RESID 52 (S): CA 61.401 61.401 60.665 0.736 RESID 52 (S): CB 62.615 62.615 63.307 -0.692 RESID 52 (S): H 8.556 8.556 8.755 -0.199 RESID 53 (K): N 119.008 119.008 118.509 0.499 RESID 53 (K): HA 4.170 4.170 4.454 -0.284 RESID 53 (K): C 177.911 177.911 175.193 2.718 RESID 53 (K): CA 54.662 54.662 55.864 -1.202 RESID 53 (K): CB 32.652 32.652 33.712 -1.060 RESID 53 (K): H 7.064 7.064 7.620 -0.556 RESID 54 (G): N 105.188 105.188 110.286 -5.098 RESID 54 (G): C 175.528 175.528 173.363 2.165 RESID 54 (G): CA 45.118 45.118 45.090 0.028 RESID 54 (G): H 7.548 7.548 8.708 -1.160 RESID 55 (H): N 118.294 118.294 120.001 -1.707 RESID 55 (H): HA 4.947 4.947 5.500 -0.553 RESID 55 (H): C 175.240 175.240 173.941 1.299 RESID 55 (H): CA 54.847 54.847 53.554 1.293 RESID 55 (H): CB 31.315 31.315 30.732 0.583 RESID 55 (H): H 6.998 6.998 8.061 -1.063 RESID 56 (E): N 118.205 118.205 125.667 -7.462 RESID 56 (E): HA 4.666 4.666 4.419 0.247 RESID 56 (E): C 176.766 176.766 175.129 1.637 RESID 56 (E): CA 55.162 55.162 55.434 -0.272 RESID 56 (E): CB 33.110 33.110 32.748 0.362 RESID 56 (E): H 8.509 8.509 8.116 0.393 RESID 57 (L): N 127.769 127.769 126.892 0.877 RESID 57 (L): HA 4.786 4.786 4.560 0.226 RESID 57 (L): C 177.854 177.854 177.897 -0.043 RESID 57 (L): CA 53.780 53.780 54.462 -0.682 RESID 57 (L): CB 42.676 42.676 40.097 2.579 RESID 57 (L): H 8.978 8.978 8.761 0.217 RESID 58 (L): N 128.364 128.364 127.272 1.092 RESID 58 (L): HA 4.402 4.402 4.055 0.347 RESID 58 (L): C 179.469 179.469 177.344 2.125 RESID 58 (L): CA 56.534 56.534 57.283 -0.749 RESID 58 (L): CB 42.371 42.371 42.882 -0.511 RESID 58 (L): H 9.128 9.128 8.339 0.789 RESID 59 (N): N 113.622 113.622 113.092 0.530 RESID 59 (N): HA 4.918 4.918 4.721 0.197 RESID 59 (N): C 175.560 175.560 173.841 1.719 RESID 59 (N): CA 52.389 52.389 53.750 -1.361 RESID 59 (N): CB 41.887 41.887 39.269 2.618 RESID 59 (N): H 7.574 7.574 8.290 -0.716 RESID 60 (S): N 118.134 118.134 116.126 2.008 RESID 60 (S): HA 4.045 4.045 4.492 -0.447 RESID 60 (S): CA 56.925 56.925 58.640 -1.715 RESID 60 (S): CB 63.649 63.649 63.737 -0.088 RESID 60 (S): H 8.436 8.436 8.489 -0.053 RESID 61 (L): N 128.266 128.266 120.484 7.782 RESID 61 (L): HA 4.219 4.219 5.085 -0.866 RESID 61 (L): CA 55.106 55.106 55.714 -0.608 RESID 61 (L): CB 44.577 44.577 42.755 1.822 RESID 61 (L): H 8.725 8.725 7.843 0.882 RESID 62 (R): N 122.383 122.383 124.073 -1.690 RESID 62 (R): HA 4.312 4.312 4.390 -0.078 RESID 62 (R): C 176.560 176.560 175.164 1.396 RESID 62 (R): CA 57.290 57.290 53.576 3.714 RESID 62 (R): CB 30.828 30.828 29.567 1.261 RESID 62 (R): H 7.303 7.303 8.721 -1.418 RESID 63 (F): N 120.560 120.560 120.412 0.148 RESID 63 (F): HA 4.613 4.613 4.444 0.169 RESID 63 (F): CA 61.377 61.377 58.795 2.582 RESID 63 (F): CB 39.908 39.908 38.098 1.810 RESID 63 (F): H 8.321 8.321 8.343 -0.022 RESID 64 (N): N 117.616 117.616 121.396 -3.780 RESID 64 (N): HA 4.377 4.377 4.376 0.001 RESID 64 (N): C 176.642 176.642 174.458 2.184 RESID 64 (N): CA 53.465 53.465 52.981 0.484 RESID 64 (N): CB 37.450 37.450 38.783 -1.333 RESID 64 (N): H 8.101 8.101 8.529 -0.428 RESID 65 (Q): N 115.548 115.548 119.486 -3.938 RESID 65 (Q): HA 4.275 4.275 4.579 -0.304 RESID 65 (Q): C 178.411 178.411 174.817 3.594 RESID 65 (Q): CA 59.127 59.127 54.962 4.165 RESID 65 (Q): CB 28.650 28.650 30.964 -2.314 RESID 65 (Q): H 8.330 8.330 7.601 0.729 RESID 66 (A): N 120.802 120.802 123.245 -2.443 RESID 66 (A): HA 4.652 4.652 4.272 0.380 RESID 66 (A): C 178.893 178.893 177.306 1.587 RESID 66 (A): CA 52.751 52.751 52.338 0.413 RESID 66 (A): CB 21.705 21.705 19.459 2.245 RESID 66 (A): H 8.346 8.346 8.235 0.111 RESID 67 (D): N 118.909 118.909 120.055 -1.146 RESID 67 (D): HA 4.612 4.612 4.408 0.204 RESID 67 (D): C 175.639 175.639 175.385 0.254 RESID 67 (D): CA 54.726 54.726 55.065 -0.339 RESID 67 (D): CB 45.152 45.152 40.776 4.376 RESID 67 (D): H 8.117 8.117 8.330 -0.213 RESID 68 (W): HA 4.477 4.477 4.943 -0.466 RESID 68 (W): CA 56.253 56.253 55.549 0.704 RESID 68 (W): CB 33.719 33.719 33.510 0.209 RESID 68 (W): H 8.310 8.310 7.632 0.678 RESID 69 (T): N 114.495 114.495 111.242 3.253 RESID 69 (T): HA 5.605 5.605 5.149 0.456 RESID 69 (T): C 176.005 176.005 173.230 2.775 RESID 69 (T): CA 58.855 58.855 61.116 -2.261 RESID 69 (T): CB 72.755 72.755 71.049 1.706 RESID 69 (T): H 7.985 7.985 8.668 -0.683 RESID 70 (I): N 114.448 114.448 123.324 -8.876 RESID 70 (I): HA 5.384 5.384 4.787 0.597 RESID 70 (I): C 175.751 175.751 173.456 2.295 RESID 70 (I): CA 59.637 59.637 58.950 0.687 RESID 70 (I): CB 41.689 41.689 42.449 -0.760 RESID 70 (I): H 8.807 8.807 8.765 0.042 RESID 71 (V): N 124.084 124.084 125.288 -1.204 RESID 71 (V): HA 5.012 5.012 4.533 0.479 RESID 71 (V): C 177.625 177.625 174.529 3.096 RESID 71 (V): CA 61.647 61.647 60.919 0.728 RESID 71 (V): CB 32.482 32.482 32.360 0.122 RESID 71 (V): H 8.500 8.500 8.386 0.114 RESID 72 (V): N 127.753 127.753 124.566 3.187 RESID 72 (V): HA 5.147 5.147 4.399 0.748 RESID 72 (V): C 175.444 175.444 174.920 0.524 RESID 72 (V): CA 60.252 60.252 60.440 -0.188 RESID 72 (V): CB 37.425 37.425 33.884 3.541 RESID 72 (V): H 9.280 9.280 7.980 1.300 RESID 73 (R): N 125.839 125.839 126.503 -0.664 RESID 73 (R): HA 5.458 5.458 5.083 0.375 RESID 73 (R): C 177.981 177.981 175.756 2.225 RESID 73 (R): CA 53.788 53.788 54.249 -0.461 RESID 73 (R): CB 33.855 33.855 31.211 2.644 RESID 73 (R): H 9.194 9.194 8.095 1.099 RESID 74 (K): N 129.522 129.522 125.290 4.232 RESID 74 (K): HA 4.323 4.323 4.621 -0.298 RESID 74 (K): C 178.340 178.340 176.349 1.991 RESID 74 (K): CA 55.983 55.983 56.733 -0.750 RESID 74 (K): CB 33.103 33.103 33.975 -0.872 RESID 74 (K): H 10.930 10.930 8.051 2.879 RESID 75 (K): N 131.817 131.817 118.955 12.862 RESID 75 (K): HA 4.489 4.489 4.744 -0.255 RESID 75 (K): CA 55.927 55.927 55.131 0.796 RESID 75 (K): CB 29.730 29.730 36.209 -6.479 RESID 75 (K): H 10.873 10.873 8.265 2.608 N HA C CA CB H RESID 3 (R): 2.187 -0.014 2.231 -1.177 -0.129 -0.115 RESID 4 (F): 3.814 -0.096 2.235 -0.770 -1.380 -0.579 RESID 5 (D): -4.670 -0.560 2.429 -1.147 -0.825 0.569 RESID 6 (L): -3.173 -0.215 ----- 1.430 0.745 -0.367 RESID 7 (R): -0.429 0.049 1.762 -3.293 0.668 -0.121 RESID 8 (P): ----- 0.023 2.625 1.790 -0.039 ----- RESID 9 (L): -7.356 -0.102 2.416 0.412 -1.672 0.193 RESID 10 (K): -7.836 -0.288 2.914 1.653 0.939 -0.107 RESID 11 (A): 1.681 0.573 0.301 0.026 0.960 0.088 RESID 12 (G): -2.018 ----- 3.244 2.002 ----- -0.761 RESID 13 (I): -0.450 -0.122 0.545 -2.169 -1.590 0.927 RESID 14 (F): -0.512 -0.781 2.620 2.961 -0.265 -0.190 RESID 15 (E): 2.382 0.808 4.376 3.075 -0.608 0.062 RESID 16 (R): 2.498 0.324 0.988 -1.505 -0.841 0.391 RESID 17 (L): -0.107 -0.555 1.163 2.926 1.241 0.152 RESID 18 (E): -2.786 0.478 1.489 0.368 0.291 0.039 RESID 19 (E): 0.078 -0.001 2.361 0.914 0.800 0.394 RESID 20 (L): -0.592 -0.206 3.053 0.111 0.161 1.252 RESID 21 (I): 0.751 -0.224 4.216 3.480 0.390 0.669 RESID 22 (E): -4.092 -0.107 1.824 0.378 0.791 0.594 RESID 23 (K): -3.463 0.232 2.953 -0.607 2.063 1.214 RESID 24 (E): -0.728 0.480 0.937 -0.433 0.279 0.564 RESID 25 (M): -2.332 0.262 1.568 0.418 3.985 -0.210 RESID 26 (Q): 2.600 -0.110 -0.184 -2.932 -0.650 0.867 RESID 27 (P): ----- -0.427 1.480 0.403 -0.874 ----- RESID 28 (N): 4.851 -0.826 5.518 2.849 -0.755 0.192 RESID 29 (E): 3.994 -0.225 1.610 2.094 -1.867 0.680 RESID 30 (V): 2.646 0.599 2.294 -0.149 -0.543 -0.344 RESID 31 (A): -3.328 -0.012 0.008 1.568 3.530 0.668 RESID 32 (I): -7.613 0.555 1.450 -1.470 2.962 0.054 RESID 33 (F): -3.852 -0.162 1.104 1.522 1.080 0.325 RESID 34 (M): -3.568 -0.026 2.175 -1.224 1.234 -0.799 RESID 35 (F): -3.559 -0.606 0.900 0.751 0.250 0.280 RESID 36 (E): -3.964 0.634 3.162 0.274 1.079 0.600 RESID 37 (V): 3.288 0.058 -0.677 2.987 ----- 1.327 RESID 38 (G): 0.768 ----- -0.439 -0.438 ----- -0.326 RESID 39 (D): -2.113 0.311 1.484 0.505 -2.104 0.517 RESID 40 (F): 1.883 0.334 ----- -2.648 -2.818 0.333 RESID 41 (S): 5.806 0.665 -1.241 -0.200 0.816 0.772 RESID 42 (N): -0.454 0.296 ----- -1.637 -0.381 0.121 RESID 43 (I): 0.592 0.326 ----- -6.015 3.347 1.229 RESID 44 (P): ----- 0.068 -2.204 0.111 -0.625 ----- RESID 45 (K): -2.778 0.075 2.903 0.373 1.144 -0.380 RESID 46 (S): 0.518 -0.423 0.526 2.520 -0.855 0.687 RESID 47 (A): 2.136 -0.230 3.243 1.245 0.082 -0.758 RESID 48 (E): 0.213 1.122 3.458 1.568 0.418 0.479 RESID 49 (F): 4.970 -0.049 2.720 -2.575 2.577 0.630 RESID 50 (I): 1.179 -0.382 3.247 0.188 -1.389 1.044 RESID 51 (Q): -0.339 -0.197 7.406 4.069 -3.553 0.290 RESID 52 (S): -0.967 -0.074 ----- 0.736 -0.692 -0.199 RESID 53 (K): 0.499 -0.284 2.718 -1.202 -1.060 -0.556 RESID 54 (G): -5.098 ----- 2.165 0.028 ----- -1.160 RESID 55 (H): -1.707 -0.553 1.299 1.293 0.583 -1.063 RESID 56 (E): -7.462 0.247 1.637 -0.272 0.362 0.393 RESID 57 (L): 0.877 0.226 -0.043 -0.682 2.579 0.217 RESID 58 (L): 1.092 0.347 2.125 -0.749 -0.511 0.789 RESID 59 (N): 0.530 0.197 1.719 -1.361 2.618 -0.716 RESID 60 (S): 2.008 -0.447 ----- -1.715 -0.088 -0.053 RESID 61 (L): 7.782 -0.866 ----- -0.608 1.822 0.882 RESID 62 (R): -1.690 -0.078 1.396 3.714 1.261 -1.418 RESID 63 (F): 0.148 0.169 ----- 2.582 1.810 -0.022 RESID 64 (N): -3.780 0.001 2.184 0.484 -1.333 -0.428 RESID 65 (Q): -3.938 -0.304 3.594 4.165 -2.314 0.729 RESID 66 (A): -2.443 0.380 1.587 0.413 2.245 0.111 RESID 67 (D): -1.146 0.204 0.254 -0.339 4.376 -0.213 RESID 68 (W): ----- -0.466 ----- 0.704 0.209 0.678 RESID 69 (T): 3.253 0.456 2.775 -2.261 1.706 -0.683 RESID 70 (I): -8.876 0.597 2.295 0.687 -0.760 0.042 RESID 71 (V): -1.204 0.479 3.096 0.728 0.122 0.114 RESID 72 (V): 3.187 0.748 0.524 -0.188 3.541 1.300 RESID 73 (R): -0.664 0.375 2.225 -0.461 2.644 1.099 RESID 74 (K): 4.232 -0.298 1.991 -0.750 -0.872 2.879 RESID 75 (K): 12.862 -0.255 ----- 0.796 -6.479 2.608 DATA CS_STAT_INFO N RMS: 3.841 ppm Count: 70 Average Difference: 0.262 +/- 3.859 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 76 Average Difference: -0.022 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 2.442 ppm Count: 64 Average Difference: -1.922 +/- 1.519 ppm DATA CS_STAT_INFO CA RMS: 1.848 ppm Count: 74 Average Difference: -0.298 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 70 Average Difference: -0.297 +/- 1.825 ppm DATA CS_STAT_INFO HN RMS: 0.794 ppm Count: 71 Average Difference: -0.273 +/- 0.751 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 119.274 8.125 RESID 2 (K): HA 3.954 3.954 4.084 -0.130 RESID 2 (K): C 175.826 175.826 174.389 1.437 RESID 2 (K): CA 57.475 57.475 57.552 -0.077 RESID 2 (K): CB 34.009 34.009 30.765 3.244 RESID 2 (K): H 9.167 9.167 8.430 0.737 RESID 3 (R): N 121.207 121.207 116.192 5.015 RESID 3 (R): HA 4.797 4.797 4.738 0.059 RESID 3 (R): C 176.719 176.719 174.468 2.251 RESID 3 (R): CA 54.082 54.082 54.849 -0.767 RESID 3 (R): CB 32.816 32.816 33.068 -0.252 RESID 3 (R): H 7.705 7.705 7.627 0.078 RESID 4 (F): N 124.380 124.380 122.116 2.264 RESID 4 (F): HA 4.729 4.729 4.863 -0.134 RESID 4 (F): C 176.180 176.180 174.076 2.104 RESID 4 (F): CA 56.584 56.584 56.719 -0.135 RESID 4 (F): CB 41.758 41.758 42.588 -0.830 RESID 4 (F): H 8.913 8.913 9.355 -0.442 RESID 5 (D): N 123.331 123.331 127.773 -4.442 RESID 5 (D): HA 4.390 4.390 4.787 -0.397 RESID 5 (D): C 177.524 177.524 175.699 1.825 RESID 5 (D): CA 53.344 53.344 54.832 -1.488 RESID 5 (D): CB 41.043 41.043 41.083 -0.040 RESID 5 (D): H 9.113 9.113 8.625 0.488 RESID 6 (L): N 122.540 122.540 125.218 -2.678 RESID 6 (L): HA 4.304 4.304 4.558 -0.254 RESID 6 (L): CA 55.260 55.260 53.910 1.350 RESID 6 (L): CB 42.680 42.680 42.059 0.621 RESID 6 (L): H 8.305 8.305 9.023 -0.718 RESID 7 (R): N 121.715 121.715 122.671 -0.956 RESID 7 (R): HA 4.156 4.156 4.194 -0.038 RESID 7 (R): C 177.664 177.664 175.696 1.968 RESID 7 (R): CA 56.463 56.463 60.473 -4.010 RESID 7 (R): CB 29.315 29.315 28.456 0.859 RESID 7 (R): H 8.293 8.293 7.848 0.445 RESID 8 (P): HA 4.365 4.365 4.355 0.010 RESID 8 (P): C 178.886 178.886 176.317 2.569 RESID 8 (P): CA 65.193 65.193 63.201 1.992 RESID 8 (P): CB 31.566 31.566 31.681 -0.115 RESID 9 (L): N 114.107 114.107 121.015 -6.908 RESID 9 (L): HA 4.175 4.175 4.333 -0.158 RESID 9 (L): C 178.897 178.897 176.188 2.709 RESID 9 (L): CA 54.878 54.878 55.017 -0.139 RESID 9 (L): CB 41.222 41.222 43.631 -2.409 RESID 9 (L): H 7.310 7.310 7.398 -0.088 RESID 10 (K): N 116.563 116.563 121.729 -5.166 RESID 10 (K): HA 3.823 3.823 4.348 -0.525 RESID 10 (K): C 178.805 178.805 175.410 3.395 RESID 10 (K): CA 57.693 57.693 55.096 2.597 RESID 10 (K): CB 34.124 34.124 33.855 0.269 RESID 10 (K): H 8.132 8.132 8.027 0.105 RESID 11 (A): N 124.134 124.134 122.157 1.977 RESID 11 (A): HA 4.399 4.399 4.172 0.227 RESID 11 (A): C 178.877 178.877 178.486 0.391 RESID 11 (A): CA 53.292 53.292 53.322 -0.030 RESID 11 (A): CB 19.310 19.310 18.659 0.651 RESID 11 (A): H 8.239 8.239 8.068 0.171 RESID 12 (G): N 108.661 108.661 110.306 -1.645 RESID 12 (G): C 178.614 178.614 175.448 3.166 RESID 12 (G): CA 47.640 47.640 46.014 1.626 RESID 12 (G): H 8.186 8.186 9.076 -0.890 RESID 13 (I): N 123.465 123.465 123.940 -0.475 RESID 13 (I): HA 4.150 4.150 4.213 -0.063 RESID 13 (I): C 177.234 177.234 176.664 0.570 RESID 13 (I): CA 60.500 60.500 62.500 -2.000 RESID 13 (I): CB 36.970 36.970 38.480 -1.510 RESID 13 (I): H 8.309 8.309 7.368 0.941 RESID 14 (F): N 119.560 119.560 120.830 -1.270 RESID 14 (F): HA 3.354 3.354 4.201 -0.847 RESID 14 (F): C 179.301 179.301 176.628 2.673 RESID 14 (F): CA 63.883 63.883 61.131 2.752 RESID 14 (F): CB 37.608 37.608 38.234 -0.626 RESID 14 (F): H 7.801 7.801 7.906 -0.105 RESID 15 (E): N 121.567 121.567 119.922 1.645 RESID 15 (E): HA 4.260 4.260 3.420 0.840 RESID 15 (E): C 181.428 181.428 177.152 4.276 RESID 15 (E): CA 60.579 60.579 57.861 2.718 RESID 15 (E): CB 28.158 28.158 28.750 -0.591 RESID 15 (E): H 8.331 8.331 8.142 0.189 RESID 16 (R): N 121.602 121.602 118.603 2.999 RESID 16 (R): HA 4.104 4.104 3.816 0.288 RESID 16 (R): C 179.418 179.418 178.859 0.559 RESID 16 (R): CA 56.877 56.877 58.886 -2.009 RESID 16 (R): CB 29.397 29.397 29.927 -0.530 RESID 16 (R): H 8.240 8.240 7.608 0.632 RESID 17 (L): N 119.769 119.769 120.254 -0.485 RESID 17 (L): HA 3.619 3.619 4.072 -0.453 RESID 17 (L): C 179.136 179.136 177.939 1.197 RESID 17 (L): CA 59.104 59.104 57.063 2.041 RESID 17 (L): CB 42.770 42.770 41.280 1.490 RESID 17 (L): H 8.134 8.134 8.369 -0.235 RESID 18 (E): N 115.547 115.547 118.388 -2.841 RESID 18 (E): HA 3.889 3.889 3.357 0.532 RESID 18 (E): C 179.643 179.643 178.214 1.429 RESID 18 (E): CA 59.929 59.929 59.452 0.477 RESID 18 (E): CB 29.170 29.170 28.865 0.305 RESID 18 (E): H 7.674 7.674 7.653 0.021 RESID 19 (E): N 119.211 119.211 118.648 0.563 RESID 19 (E): HA 4.047 4.047 4.029 0.018 RESID 19 (E): C 180.374 180.374 178.101 2.273 RESID 19 (E): CA 59.441 59.441 58.153 1.288 RESID 19 (E): CB 30.269 30.269 29.515 0.754 RESID 19 (E): H 7.782 7.782 7.365 0.417 RESID 20 (L): N 119.264 119.264 120.246 -0.982 RESID 20 (L): HA 3.761 3.761 3.960 -0.199 RESID 20 (L): C 181.666 181.666 178.653 3.013 RESID 20 (L): CA 57.862 57.862 57.708 0.154 RESID 20 (L): CB 42.111 42.111 42.118 -0.007 RESID 20 (L): H 8.507 8.507 7.520 0.987 RESID 21 (I): N 117.879 117.879 117.608 0.271 RESID 21 (I): HA 3.697 3.697 3.831 -0.134 RESID 21 (I): C 181.696 181.696 176.929 4.767 RESID 21 (I): CA 65.174 65.174 61.898 3.276 RESID 21 (I): CB 38.420 38.420 37.938 0.482 RESID 21 (I): H 7.750 7.750 7.016 0.734 RESID 22 (E): N 116.656 116.656 120.388 -3.732 RESID 22 (E): HA 3.891 3.891 3.880 0.011 RESID 22 (E): C 180.424 180.424 178.344 2.080 RESID 22 (E): CA 59.864 59.864 59.809 0.055 RESID 22 (E): CB 30.047 30.047 29.252 0.795 RESID 22 (E): H 8.203 8.203 7.611 0.592 RESID 23 (K): N 113.426 113.426 116.871 -3.445 RESID 23 (K): HA 4.392 4.392 4.080 0.312 RESID 23 (K): C 180.639 180.639 178.447 2.192 RESID 23 (K): CA 57.952 57.952 58.915 -0.963 RESID 23 (K): CB 34.655 34.655 32.385 2.270 RESID 23 (K): H 8.713 8.713 7.327 1.386 RESID 24 (E): N 115.943 115.943 118.203 -2.260 RESID 24 (E): HA 4.730 4.730 4.187 0.543 RESID 24 (E): C 177.407 177.407 177.336 0.071 RESID 24 (E): CA 56.241 56.241 57.282 -1.041 RESID 24 (E): CB 30.664 30.664 30.408 0.256 RESID 24 (E): H 8.225 8.225 7.683 0.542 RESID 25 (M): N 115.075 115.075 118.523 -3.448 RESID 25 (M): HA 4.832 4.832 4.290 0.542 RESID 25 (M): C 177.286 177.286 175.760 1.526 RESID 25 (M): CA 55.022 55.022 55.863 -0.841 RESID 25 (M): CB 37.416 37.416 33.163 4.253 RESID 25 (M): H 6.860 6.860 7.487 -0.627 RESID 26 (Q): N 122.801 122.801 120.641 2.160 RESID 26 (Q): HA 4.345 4.345 4.340 0.005 RESID 26 (Q): C 175.718 175.718 175.988 -0.270 RESID 26 (Q): CA 52.909 52.909 56.471 -3.562 RESID 26 (Q): CB 28.417 28.417 28.829 -0.412 RESID 26 (Q): H 9.264 9.264 8.502 0.762 RESID 27 (P): HA 3.915 3.915 4.324 -0.409 RESID 27 (P): C 177.450 177.450 175.985 1.465 RESID 27 (P): CA 64.908 64.908 64.636 0.272 RESID 27 (P): CB 31.265 31.265 32.078 -0.813 RESID 28 (N): N 118.995 118.995 113.415 5.580 RESID 28 (N): HA 4.475 4.475 5.161 -0.686 RESID 28 (N): C 179.421 179.421 174.071 5.350 RESID 28 (N): CA 55.368 55.368 52.608 2.760 RESID 28 (N): CB 38.967 38.967 40.217 -1.250 RESID 28 (N): H 8.458 8.458 8.151 0.307 RESID 29 (E): N 123.128 123.128 119.868 3.260 RESID 29 (E): HA 4.291 4.291 4.564 -0.273 RESID 29 (E): C 175.883 175.883 174.621 1.262 RESID 29 (E): CA 56.876 56.876 55.107 1.769 RESID 29 (E): CB 31.863 31.863 33.289 -1.426 RESID 29 (E): H 8.294 8.294 7.778 0.516 RESID 30 (V): N 123.635 123.635 120.242 3.393 RESID 30 (V): HA 5.293 5.293 4.708 0.585 RESID 30 (V): C 177.201 177.201 174.868 2.333 RESID 30 (V): CA 60.562 60.562 60.073 0.489 RESID 30 (V): CB 33.419 33.419 33.665 -0.246 RESID 30 (V): H 8.067 8.067 8.361 -0.294 RESID 31 (A): N 127.391 127.391 130.719 -3.328 RESID 31 (A): HA 4.919 4.919 4.957 -0.038 RESID 31 (A): C 176.179 176.179 175.952 0.227 RESID 31 (A): CA 51.470 51.470 50.036 1.434 RESID 31 (A): CB 24.772 24.772 21.053 3.719 RESID 31 (A): H 9.086 9.086 8.093 0.993 RESID 32 (I): N 118.468 118.468 126.042 -7.574 RESID 32 (I): HA 5.102 5.102 4.363 0.739 RESID 32 (I): C 176.300 176.300 174.764 1.536 RESID 32 (I): CA 59.604 59.604 60.818 -1.214 RESID 32 (I): CB 41.416 41.416 38.962 2.454 RESID 32 (I): H 8.175 8.175 7.997 0.178 RESID 33 (F): N 123.926 123.926 128.276 -4.350 RESID 33 (F): HA 5.407 5.407 5.465 -0.058 RESID 33 (F): C 176.695 176.695 175.935 0.760 RESID 33 (F): CA 56.627 56.627 55.337 1.290 RESID 33 (F): CB 41.583 41.583 39.239 2.344 RESID 33 (F): H 9.277 9.277 8.724 0.553 RESID 34 (M): N 120.519 120.519 125.874 -5.355 RESID 34 (M): HA 5.517 5.517 5.449 0.068 RESID 34 (M): C 177.123 177.123 174.952 2.171 RESID 34 (M): CA 53.515 53.515 55.370 -1.855 RESID 34 (M): CB 36.447 36.447 34.533 1.914 RESID 34 (M): H 8.606 8.606 8.733 -0.128 RESID 35 (F): N 118.119 118.119 121.701 -3.582 RESID 35 (F): HA 4.642 4.642 5.191 -0.549 RESID 35 (F): C 175.188 175.188 173.715 1.473 RESID 35 (F): CA 56.100 56.100 55.537 0.563 RESID 35 (F): CB 41.450 41.450 41.907 -0.457 RESID 35 (F): H 8.832 8.832 8.820 0.012 RESID 36 (E): N 120.598 120.598 121.534 -0.936 RESID 36 (E): HA 4.890 4.890 4.369 0.521 RESID 36 (E): C 179.258 179.258 174.253 5.005 RESID 36 (E): CA 57.184 57.184 55.825 1.359 RESID 36 (E): CB 30.844 30.844 30.824 0.020 RESID 36 (E): H 9.421 9.421 8.854 0.567 RESID 37 (V): N 122.817 122.817 118.428 4.389 RESID 37 (V): HA 4.230 4.230 4.260 -0.030 RESID 37 (V): C 176.550 176.550 175.896 0.654 RESID 37 (V): CA 65.923 65.923 61.860 4.063 RESID 37 (V): H 9.005 9.005 7.581 1.424 RESID 38 (G): N 109.660 109.660 110.688 -1.028 RESID 38 (G): C 173.860 173.860 173.376 0.484 RESID 38 (G): CA 44.560 44.560 44.207 0.353 RESID 38 (G): H 8.440 8.440 8.209 0.231 RESID 39 (D): N 119.440 119.440 120.004 -0.564 RESID 39 (D): HA 4.910 4.910 4.076 0.834 RESID 39 (D): C 177.550 177.550 176.413 1.137 RESID 39 (D): CA 54.420 54.420 53.859 0.561 RESID 39 (D): CB 37.150 37.150 41.311 -4.161 RESID 39 (D): H 8.330 8.330 8.186 0.144 RESID 40 (F): N 123.361 123.361 120.176 3.185 RESID 40 (F): HA 4.620 4.620 4.702 -0.082 RESID 40 (F): CA 56.250 56.250 59.485 -3.235 RESID 40 (F): CB 36.150 36.150 39.093 -2.943 RESID 40 (F): H 7.949 7.949 7.056 0.893 RESID 41 (S): N 121.483 121.483 115.773 5.710 RESID 41 (S): HA 4.492 4.492 4.223 0.269 RESID 41 (S): C 174.554 174.554 175.976 -1.422 RESID 41 (S): CA 59.660 59.660 60.540 -0.880 RESID 41 (S): CB 63.220 63.220 62.475 0.745 RESID 41 (S): H 8.519 8.519 8.379 0.140 RESID 42 (N): N 118.920 118.920 118.901 0.019 RESID 42 (N): HA 4.910 4.910 4.622 0.288 RESID 42 (N): CA 53.490 53.490 55.147 -1.657 RESID 42 (N): CB 38.120 38.120 38.502 -0.382 RESID 42 (N): H 8.330 8.330 8.217 0.113 RESID 43 (I): N 121.540 121.540 121.175 0.365 RESID 43 (I): HA 4.180 4.180 3.779 0.401 RESID 43 (I): CA 60.110 60.110 66.446 -6.336 RESID 43 (I): CB 38.440 38.440 35.034 3.406 RESID 43 (I): H 8.293 8.293 7.759 0.534 RESID 44 (P): HA 4.461 4.461 4.400 0.061 RESID 44 (P): C 176.465 176.465 178.614 -2.149 RESID 44 (P): CA 65.358 65.358 65.323 0.035 RESID 44 (P): CB 30.441 30.441 31.183 -0.742 RESID 45 (K): N 116.236 116.236 117.529 -1.293 RESID 45 (K): HA 4.128 4.128 4.109 0.019 RESID 45 (K): C 181.467 181.467 178.232 3.235 RESID 45 (K): CA 59.712 59.712 59.120 0.592 RESID 45 (K): CB 33.281 33.281 32.206 1.075 RESID 45 (K): H 7.270 7.270 7.492 -0.222 RESID 46 (S): N 116.059 116.059 115.600 0.459 RESID 46 (S): HA 4.080 4.080 4.222 -0.142 RESID 46 (S): C 177.432 177.432 176.796 0.636 RESID 46 (S): CA 63.202 63.202 60.759 2.443 RESID 46 (S): CB 62.118 62.118 62.943 -0.825 RESID 46 (S): H 8.293 8.293 7.456 0.837 RESID 47 (A): N 126.579 126.579 124.491 2.088 RESID 47 (A): HA 4.128 4.128 4.255 -0.127 RESID 47 (A): C 181.528 181.528 178.366 3.162 RESID 47 (A): CA 55.704 55.704 54.613 1.091 RESID 47 (A): CB 18.326 18.326 18.199 0.127 RESID 47 (A): H 6.990 6.990 7.832 -0.842 RESID 48 (E): N 117.980 117.980 117.520 0.460 RESID 48 (E): HA 4.062 4.062 2.919 1.143 RESID 48 (E): C 180.822 180.822 177.766 3.056 RESID 48 (E): CA 59.100 59.100 57.524 1.576 RESID 48 (E): CB 29.770 29.770 29.340 0.430 RESID 48 (E): H 7.863 7.863 7.410 0.453 RESID 49 (F): N 122.179 122.179 117.377 4.802 RESID 49 (F): HA 4.117 4.117 4.168 -0.051 RESID 49 (F): C 179.580 179.580 176.933 2.647 RESID 49 (F): CA 57.813 57.813 60.422 -2.608 RESID 49 (F): CB 41.695 41.695 39.113 2.582 RESID 49 (F): H 8.341 8.341 7.729 0.612 RESID 50 (I): N 117.469 117.469 117.147 0.322 RESID 50 (I): HA 3.533 3.533 4.005 -0.472 RESID 50 (I): C 179.698 179.698 176.374 3.324 RESID 50 (I): CA 62.884 62.884 62.471 0.413 RESID 50 (I): CB 36.669 36.669 38.077 -1.407 RESID 50 (I): H 8.322 8.322 7.239 1.083 RESID 51 (Q): N 117.190 117.190 117.618 -0.428 RESID 51 (Q): HA 4.261 4.261 4.497 -0.236 RESID 51 (Q): C 182.627 182.627 175.321 7.306 RESID 51 (Q): CA 58.862 58.862 55.049 3.813 RESID 51 (Q): CB 28.451 28.451 31.820 -3.369 RESID 51 (Q): H 7.887 7.887 7.567 0.320 RESID 52 (S): N 117.670 117.670 119.673 -2.003 RESID 52 (S): HA 4.137 4.137 4.283 -0.146 RESID 52 (S): CA 61.401 61.401 61.104 0.297 RESID 52 (S): CB 62.615 62.615 63.381 -0.766 RESID 52 (S): H 8.556 8.556 8.765 -0.209 RESID 53 (K): N 119.008 119.008 118.327 0.681 RESID 53 (K): HA 4.170 4.170 4.448 -0.278 RESID 53 (K): C 177.911 177.911 175.599 2.312 RESID 53 (K): CA 54.662 54.662 56.077 -1.415 RESID 53 (K): CB 32.652 32.652 32.757 -0.105 RESID 53 (K): H 7.064 7.064 7.545 -0.481 RESID 54 (G): N 105.188 105.188 112.429 -7.241 RESID 54 (G): C 175.528 175.528 173.644 1.884 RESID 54 (G): CA 45.118 45.118 45.475 -0.357 RESID 54 (G): H 7.548 7.548 8.711 -1.163 RESID 55 (H): N 118.294 118.294 122.089 -3.795 RESID 55 (H): HA 4.947 4.947 4.672 0.275 RESID 55 (H): C 175.240 175.240 174.253 0.987 RESID 55 (H): CA 54.847 54.847 55.460 -0.613 RESID 55 (H): CB 31.315 31.315 29.194 2.121 RESID 55 (H): H 6.998 6.998 8.113 -1.115 RESID 56 (E): N 118.205 118.205 125.982 -7.777 RESID 56 (E): HA 4.666 4.666 4.433 0.233 RESID 56 (E): C 176.766 176.766 174.940 1.826 RESID 56 (E): CA 55.162 55.162 54.982 0.180 RESID 56 (E): CB 33.110 33.110 32.326 0.784 RESID 56 (E): H 8.509 8.509 8.089 0.420 RESID 57 (L): N 127.769 127.769 127.364 0.405 RESID 57 (L): HA 4.786 4.786 4.733 0.053 RESID 57 (L): C 177.854 177.854 177.700 0.154 RESID 57 (L): CA 53.780 53.780 53.891 -0.111 RESID 57 (L): CB 42.676 42.676 40.328 2.348 RESID 57 (L): H 8.978 8.978 8.841 0.137 RESID 58 (L): N 128.364 128.364 125.190 3.174 RESID 58 (L): HA 4.402 4.402 4.031 0.371 RESID 58 (L): C 179.469 179.469 177.358 2.111 RESID 58 (L): CA 56.534 56.534 57.997 -1.463 RESID 58 (L): CB 42.371 42.371 42.644 -0.273 RESID 58 (L): H 9.128 9.128 7.991 1.137 RESID 59 (N): N 113.622 113.622 115.174 -1.552 RESID 59 (N): HA 4.918 4.918 4.888 0.030 RESID 59 (N): C 175.560 175.560 173.997 1.563 RESID 59 (N): CA 52.389 52.389 52.284 0.105 RESID 59 (N): CB 41.887 41.887 39.725 2.162 RESID 59 (N): H 7.574 7.574 7.849 -0.275 RESID 60 (S): N 118.134 118.134 120.979 -2.845 RESID 60 (S): HA 4.045 4.045 4.334 -0.289 RESID 60 (S): CA 56.925 56.925 58.401 -1.476 RESID 60 (S): CB 63.649 63.649 64.026 -0.377 RESID 60 (S): H 8.436 8.436 8.613 -0.177 RESID 61 (L): N 128.266 128.266 121.294 6.972 RESID 61 (L): HA 4.219 4.219 4.629 -0.410 RESID 61 (L): CA 55.106 55.106 55.733 -0.627 RESID 61 (L): CB 44.577 44.577 42.490 2.087 RESID 61 (L): H 8.725 8.725 8.244 0.481 RESID 62 (R): N 122.383 122.383 124.932 -2.549 RESID 62 (R): HA 4.312 4.312 4.301 0.011 RESID 62 (R): C 176.560 176.560 176.353 0.207 RESID 62 (R): CA 57.290 57.290 54.283 3.007 RESID 62 (R): CB 30.828 30.828 27.711 3.117 RESID 62 (R): H 7.303 7.303 8.959 -1.656 RESID 63 (F): N 120.560 120.560 120.497 0.063 RESID 63 (F): HA 4.613 4.613 4.115 0.498 RESID 63 (F): CA 61.377 61.377 58.816 2.561 RESID 63 (F): CB 39.908 39.908 37.825 2.083 RESID 63 (F): H 8.321 8.321 7.957 0.364 RESID 64 (N): N 117.616 117.616 116.288 1.328 RESID 64 (N): HA 4.377 4.377 3.617 0.760 RESID 64 (N): C 176.642 176.642 175.502 1.140 RESID 64 (N): CA 53.465 53.465 54.779 -1.314 RESID 64 (N): CB 37.450 37.450 37.895 -0.445 RESID 64 (N): H 8.101 8.101 7.735 0.366 RESID 65 (Q): N 115.548 115.548 117.874 -2.326 RESID 65 (Q): HA 4.275 4.275 4.383 -0.108 RESID 65 (Q): C 178.411 178.411 174.838 3.573 RESID 65 (Q): CA 59.127 59.127 53.886 5.241 RESID 65 (Q): CB 28.650 28.650 30.744 -2.094 RESID 65 (Q): H 8.330 8.330 7.481 0.849 RESID 66 (A): N 120.802 120.802 122.026 -1.224 RESID 66 (A): HA 4.652 4.652 4.258 0.394 RESID 66 (A): C 178.893 178.893 177.010 1.883 RESID 66 (A): CA 52.751 52.751 51.856 0.895 RESID 66 (A): CB 21.705 21.705 19.433 2.272 RESID 66 (A): H 8.346 8.346 8.266 0.080 RESID 67 (D): N 118.909 118.909 118.712 0.197 RESID 67 (D): HA 4.612 4.612 4.348 0.264 RESID 67 (D): C 175.639 175.639 175.537 0.102 RESID 67 (D): CA 54.726 54.726 55.153 -0.427 RESID 67 (D): CB 45.152 45.152 39.670 5.482 RESID 67 (D): H 8.117 8.117 8.384 -0.267 RESID 68 (W): HA 4.477 4.477 4.911 -0.434 RESID 68 (W): CA 56.253 56.253 56.002 0.251 RESID 68 (W): CB 33.719 33.719 33.450 0.269 RESID 68 (W): H 8.310 8.310 7.614 0.696 RESID 69 (T): N 114.495 114.495 113.291 1.204 RESID 69 (T): HA 5.605 5.605 4.795 0.810 RESID 69 (T): C 176.005 176.005 173.293 2.712 RESID 69 (T): CA 58.855 58.855 60.541 -1.686 RESID 69 (T): CB 72.755 72.755 70.366 2.389 RESID 69 (T): H 7.985 7.985 8.036 -0.051 RESID 70 (I): N 114.448 114.448 128.509 -14.061 RESID 70 (I): HA 5.384 5.384 4.625 0.759 RESID 70 (I): C 175.751 175.751 174.063 1.688 RESID 70 (I): CA 59.637 59.637 58.775 0.862 RESID 70 (I): CB 41.689 41.689 41.441 0.248 RESID 70 (I): H 8.807 8.807 8.220 0.587 RESID 71 (V): N 124.084 124.084 126.797 -2.713 RESID 71 (V): HA 5.012 5.012 4.585 0.427 RESID 71 (V): C 177.625 177.625 174.540 3.085 RESID 71 (V): CA 61.647 61.647 60.861 0.786 RESID 71 (V): CB 32.482 32.482 32.348 0.134 RESID 71 (V): H 8.500 8.500 8.362 0.138 RESID 72 (V): N 127.753 127.753 124.741 3.012 RESID 72 (V): HA 5.147 5.147 4.421 0.726 RESID 72 (V): C 175.444 175.444 175.116 0.328 RESID 72 (V): CA 60.252 60.252 60.509 -0.257 RESID 72 (V): CB 37.425 37.425 33.688 3.737 RESID 72 (V): H 9.280 9.280 8.093 1.187 RESID 73 (R): N 125.839 125.839 126.582 -0.743 RESID 73 (R): HA 5.458 5.458 5.207 0.251 RESID 73 (R): C 177.981 177.981 176.300 1.681 RESID 73 (R): CA 53.788 53.788 54.033 -0.245 RESID 73 (R): CB 33.855 33.855 30.905 2.950 RESID 73 (R): H 9.194 9.194 8.258 0.936 RESID 74 (K): N 129.522 129.522 125.277 4.245 RESID 74 (K): HA 4.323 4.323 4.187 0.136 RESID 74 (K): C 178.340 178.340 176.050 2.290 RESID 74 (K): CA 55.983 55.983 57.936 -1.953 RESID 74 (K): CB 33.103 33.103 33.569 -0.466 RESID 74 (K): H 10.930 10.930 8.355 2.575 RESID 75 (K): N 131.817 131.817 118.960 12.857 RESID 75 (K): HA 4.489 4.489 4.607 -0.118 RESID 75 (K): CA 55.927 55.927 55.361 0.566 RESID 75 (K): CB 29.730 29.730 34.441 -4.712 RESID 75 (K): H 10.873 10.873 8.125 2.748 N HA C CA CB H RESID 3 (R): 5.015 0.059 2.251 -0.767 -0.252 0.078 RESID 4 (F): 2.264 -0.134 2.104 -0.135 -0.830 -0.442 RESID 5 (D): -4.442 -0.397 1.825 -1.488 -0.040 0.488 RESID 6 (L): -2.678 -0.254 ----- 1.350 0.621 -0.718 RESID 7 (R): -0.956 -0.038 1.968 -4.010 0.859 0.445 RESID 8 (P): ----- 0.010 2.569 1.992 -0.115 ----- RESID 9 (L): -6.908 -0.158 2.709 -0.139 -2.409 -0.088 RESID 10 (K): -5.166 -0.525 3.395 2.597 0.269 0.105 RESID 11 (A): 1.977 0.227 0.391 -0.030 0.651 0.171 RESID 12 (G): -1.645 ----- 3.166 1.626 ----- -0.890 RESID 13 (I): -0.475 -0.063 0.570 -2.000 -1.510 0.941 RESID 14 (F): -1.270 -0.847 2.673 2.752 -0.626 -0.105 RESID 15 (E): 1.645 0.840 4.276 2.718 -0.591 0.189 RESID 16 (R): 2.999 0.288 0.559 -2.009 -0.530 0.632 RESID 17 (L): -0.485 -0.453 1.197 2.041 1.490 -0.235 RESID 18 (E): -2.841 0.532 1.429 0.477 0.305 0.021 RESID 19 (E): 0.563 0.018 2.273 1.288 0.754 0.417 RESID 20 (L): -0.982 -0.199 3.013 0.154 -0.007 0.987 RESID 21 (I): 0.271 -0.134 4.767 3.276 0.482 0.734 RESID 22 (E): -3.732 0.011 2.080 0.055 0.795 0.592 RESID 23 (K): -3.445 0.312 2.192 -0.963 2.270 1.386 RESID 24 (E): -2.260 0.543 0.071 -1.041 0.256 0.542 RESID 25 (M): -3.448 0.542 1.526 -0.841 4.253 -0.627 RESID 26 (Q): 2.160 0.005 -0.270 -3.562 -0.412 0.762 RESID 27 (P): ----- -0.409 1.465 0.272 -0.813 ----- RESID 28 (N): 5.580 -0.686 5.350 2.760 -1.250 0.307 RESID 29 (E): 3.260 -0.273 1.262 1.769 -1.426 0.516 RESID 30 (V): 3.393 0.585 2.333 0.489 -0.246 -0.294 RESID 31 (A): -3.328 -0.038 0.227 1.434 3.719 0.993 RESID 32 (I): -7.574 0.739 1.536 -1.214 2.454 0.178 RESID 33 (F): -4.350 -0.058 0.760 1.290 2.344 0.553 RESID 34 (M): -5.355 0.068 2.171 -1.855 1.914 -0.128 RESID 35 (F): -3.582 -0.549 1.473 0.563 -0.457 0.012 RESID 36 (E): -0.936 0.521 5.005 1.359 0.020 0.567 RESID 37 (V): 4.389 -0.030 0.654 4.063 ----- 1.424 RESID 38 (G): -1.028 ----- 0.484 0.353 ----- 0.231 RESID 39 (D): -0.564 0.834 1.137 0.561 -4.161 0.144 RESID 40 (F): 3.185 -0.082 ----- -3.235 -2.943 0.893 RESID 41 (S): 5.710 0.269 -1.422 -0.880 0.745 0.140 RESID 42 (N): 0.019 0.288 ----- -1.657 -0.382 0.113 RESID 43 (I): 0.365 0.401 ----- -6.336 3.406 0.534 RESID 44 (P): ----- 0.061 -2.149 0.035 -0.742 ----- RESID 45 (K): -1.293 0.019 3.235 0.592 1.075 -0.222 RESID 46 (S): 0.459 -0.142 0.636 2.443 -0.825 0.837 RESID 47 (A): 2.088 -0.127 3.162 1.091 0.127 -0.842 RESID 48 (E): 0.460 1.143 3.056 1.576 0.430 0.453 RESID 49 (F): 4.802 -0.051 2.647 -2.608 2.582 0.612 RESID 50 (I): 0.322 -0.472 3.324 0.413 -1.407 1.083 RESID 51 (Q): -0.428 -0.236 7.306 3.813 -3.369 0.320 RESID 52 (S): -2.003 -0.146 ----- 0.297 -0.766 -0.209 RESID 53 (K): 0.681 -0.278 2.312 -1.415 -0.105 -0.481 RESID 54 (G): -7.241 ----- 1.884 -0.357 ----- -1.163 RESID 55 (H): -3.795 0.275 0.987 -0.613 2.121 -1.115 RESID 56 (E): -7.777 0.233 1.826 0.180 0.784 0.420 RESID 57 (L): 0.405 0.053 0.154 -0.111 2.348 0.137 RESID 58 (L): 3.174 0.371 2.111 -1.463 -0.273 1.137 RESID 59 (N): -1.552 0.030 1.563 0.105 2.162 -0.275 RESID 60 (S): -2.845 -0.289 ----- -1.476 -0.377 -0.177 RESID 61 (L): 6.972 -0.410 ----- -0.627 2.087 0.481 RESID 62 (R): -2.549 0.011 0.207 3.007 3.117 -1.656 RESID 63 (F): 0.063 0.498 ----- 2.561 2.083 0.364 RESID 64 (N): 1.328 0.760 1.140 -1.314 -0.445 0.366 RESID 65 (Q): -2.326 -0.108 3.573 5.241 -2.094 0.849 RESID 66 (A): -1.224 0.394 1.883 0.895 2.272 0.080 RESID 67 (D): 0.197 0.264 0.102 -0.427 5.482 -0.267 RESID 68 (W): ----- -0.434 ----- 0.251 0.269 0.696 RESID 69 (T): 1.204 0.810 2.712 -1.686 2.389 -0.051 RESID 70 (I): -14.061 0.759 1.688 0.862 0.248 0.587 RESID 71 (V): -2.713 0.427 3.085 0.786 0.134 0.138 RESID 72 (V): 3.012 0.726 0.328 -0.257 3.737 1.187 RESID 73 (R): -0.743 0.251 1.681 -0.245 2.950 0.936 RESID 74 (K): 4.245 0.136 2.290 -1.953 -0.466 2.575 RESID 75 (K): 12.857 -0.118 ----- 0.566 -4.712 2.748 DATA CS_STAT_INFO N RMS: 4.085 ppm Count: 70 Average Difference: 0.354 +/- 4.099 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 76 Average Difference: -0.096 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 2.440 ppm Count: 64 Average Difference: -1.896 +/- 1.548 ppm DATA CS_STAT_INFO CA RMS: 1.929 ppm Count: 74 Average Difference: -0.178 +/- 1.934 ppm DATA CS_STAT_INFO CB RMS: 1.960 ppm Count: 70 Average Difference: -0.467 +/- 1.917 ppm DATA CS_STAT_INFO HN RMS: 0.784 ppm Count: 71 Average Difference: -0.308 +/- 0.726 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.050 7.349 RESID 2 (K): HA 3.954 3.954 4.719 -0.765 RESID 2 (K): C 175.826 175.826 174.971 0.855 RESID 2 (K): CA 57.475 57.475 55.748 1.727 RESID 2 (K): CB 34.009 34.009 33.123 0.886 RESID 2 (K): H 9.167 9.167 8.264 0.903 RESID 3 (R): N 121.207 121.207 118.517 2.690 RESID 3 (R): HA 4.797 4.797 4.835 -0.038 RESID 3 (R): C 176.719 176.719 174.525 2.194 RESID 3 (R): CA 54.082 54.082 55.238 -1.156 RESID 3 (R): CB 32.816 32.816 33.171 -0.355 RESID 3 (R): H 7.705 7.705 7.671 0.034 RESID 4 (F): N 124.380 124.380 121.076 3.304 RESID 4 (F): HA 4.729 4.729 4.813 -0.084 RESID 4 (F): C 176.180 176.180 174.103 2.077 RESID 4 (F): CA 56.584 56.584 57.186 -0.602 RESID 4 (F): CB 41.758 41.758 42.520 -0.762 RESID 4 (F): H 8.913 8.913 9.515 -0.602 RESID 5 (D): N 123.331 123.331 128.690 -5.359 RESID 5 (D): HA 4.390 4.390 4.869 -0.479 RESID 5 (D): C 177.524 177.524 175.846 1.678 RESID 5 (D): CA 53.344 53.344 54.099 -0.755 RESID 5 (D): CB 41.043 41.043 40.439 0.604 RESID 5 (D): H 9.113 9.113 8.595 0.518 RESID 6 (L): N 122.540 122.540 123.104 -0.564 RESID 6 (L): HA 4.304 4.304 4.383 -0.079 RESID 6 (L): CA 55.260 55.260 54.904 0.356 RESID 6 (L): CB 42.680 42.680 41.723 0.957 RESID 6 (L): H 8.305 8.305 8.498 -0.193 RESID 7 (R): N 121.715 121.715 121.732 -0.017 RESID 7 (R): HA 4.156 4.156 4.123 0.033 RESID 7 (R): C 177.664 177.664 175.541 2.123 RESID 7 (R): CA 56.463 56.463 61.524 -5.061 RESID 7 (R): CB 29.315 29.315 28.150 1.165 RESID 7 (R): H 8.293 8.293 7.776 0.517 RESID 8 (P): HA 4.365 4.365 4.319 0.046 RESID 8 (P): C 178.886 178.886 176.454 2.432 RESID 8 (P): CA 65.193 65.193 63.720 1.473 RESID 8 (P): CB 31.566 31.566 31.291 0.275 RESID 9 (L): N 114.107 114.107 118.875 -4.768 RESID 9 (L): HA 4.175 4.175 4.343 -0.168 RESID 9 (L): C 178.897 178.897 175.769 3.128 RESID 9 (L): CA 54.878 54.878 53.863 1.015 RESID 9 (L): CB 41.222 41.222 41.756 -0.534 RESID 9 (L): H 7.310 7.310 7.435 -0.125 RESID 10 (K): N 116.563 116.563 116.380 0.183 RESID 10 (K): HA 3.823 3.823 3.899 -0.076 RESID 10 (K): C 178.805 178.805 174.871 3.934 RESID 10 (K): CA 57.693 57.693 57.618 0.075 RESID 10 (K): CB 34.124 34.124 31.020 3.104 RESID 10 (K): H 8.132 8.132 7.324 0.808 RESID 11 (A): N 124.134 124.134 122.844 1.290 RESID 11 (A): HA 4.399 4.399 4.251 0.148 RESID 11 (A): C 178.877 178.877 178.093 0.784 RESID 11 (A): CA 53.292 53.292 51.521 1.771 RESID 11 (A): CB 19.310 19.310 19.902 -0.592 RESID 11 (A): H 8.239 8.239 8.079 0.160 RESID 12 (G): N 108.661 108.661 109.950 -1.289 RESID 12 (G): C 178.614 178.614 175.255 3.359 RESID 12 (G): CA 47.640 47.640 46.028 1.613 RESID 12 (G): H 8.186 8.186 9.173 -0.987 RESID 13 (I): N 123.465 123.465 121.821 1.644 RESID 13 (I): HA 4.150 4.150 4.236 -0.086 RESID 13 (I): C 177.234 177.234 177.263 -0.029 RESID 13 (I): CA 60.500 60.500 61.762 -1.262 RESID 13 (I): CB 36.970 36.970 38.785 -1.815 RESID 13 (I): H 8.309 8.309 7.435 0.874 RESID 14 (F): N 119.560 119.560 120.407 -0.847 RESID 14 (F): HA 3.354 3.354 4.170 -0.816 RESID 14 (F): C 179.301 179.301 176.480 2.821 RESID 14 (F): CA 63.883 63.883 61.159 2.724 RESID 14 (F): CB 37.608 37.608 37.755 -0.147 RESID 14 (F): H 7.801 7.801 8.443 -0.642 RESID 15 (E): N 121.567 121.567 119.052 2.515 RESID 15 (E): HA 4.260 4.260 3.419 0.841 RESID 15 (E): C 181.428 181.428 176.835 4.593 RESID 15 (E): CA 60.579 60.579 57.594 2.985 RESID 15 (E): CB 28.158 28.158 28.545 -0.387 RESID 15 (E): H 8.331 8.331 8.111 0.220 RESID 16 (R): N 121.602 121.602 118.739 2.863 RESID 16 (R): HA 4.104 4.104 3.872 0.232 RESID 16 (R): C 179.418 179.418 178.733 0.685 RESID 16 (R): CA 56.877 56.877 58.064 -1.187 RESID 16 (R): CB 29.397 29.397 30.349 -0.952 RESID 16 (R): H 8.240 8.240 7.403 0.837 RESID 17 (L): N 119.769 119.769 119.992 -0.223 RESID 17 (L): HA 3.619 3.619 4.147 -0.528 RESID 17 (L): C 179.136 179.136 177.942 1.194 RESID 17 (L): CA 59.104 59.104 56.240 2.864 RESID 17 (L): CB 42.770 42.770 41.605 1.165 RESID 17 (L): H 8.134 8.134 8.196 -0.062 RESID 18 (E): N 115.547 115.547 118.549 -3.002 RESID 18 (E): HA 3.889 3.889 3.372 0.517 RESID 18 (E): C 179.643 179.643 178.213 1.430 RESID 18 (E): CA 59.929 59.929 59.651 0.278 RESID 18 (E): CB 29.170 29.170 28.961 0.209 RESID 18 (E): H 7.674 7.674 7.577 0.097 RESID 19 (E): N 119.211 119.211 118.520 0.691 RESID 19 (E): HA 4.047 4.047 4.027 0.019 RESID 19 (E): C 180.374 180.374 178.110 2.264 RESID 19 (E): CA 59.441 59.441 58.173 1.268 RESID 19 (E): CB 30.269 30.269 29.464 0.805 RESID 19 (E): H 7.782 7.782 7.421 0.361 RESID 20 (L): N 119.264 119.264 120.261 -0.997 RESID 20 (L): HA 3.761 3.761 4.020 -0.259 RESID 20 (L): C 181.666 181.666 179.145 2.521 RESID 20 (L): CA 57.862 57.862 57.621 0.241 RESID 20 (L): CB 42.111 42.111 42.245 -0.134 RESID 20 (L): H 8.507 8.507 7.660 0.847 RESID 21 (I): N 117.879 117.879 119.910 -2.031 RESID 21 (I): HA 3.697 3.697 3.707 -0.010 RESID 21 (I): C 181.696 181.696 176.753 4.943 RESID 21 (I): CA 65.174 65.174 62.247 2.927 RESID 21 (I): CB 38.420 38.420 37.409 1.011 RESID 21 (I): H 7.750 7.750 7.289 0.461 RESID 22 (E): N 116.656 116.656 119.695 -3.039 RESID 22 (E): HA 3.891 3.891 3.909 -0.018 RESID 22 (E): C 180.424 180.424 177.945 2.479 RESID 22 (E): CA 59.864 59.864 59.542 0.322 RESID 22 (E): CB 30.047 30.047 29.292 0.755 RESID 22 (E): H 8.203 8.203 7.625 0.578 RESID 23 (K): N 113.426 113.426 116.622 -3.196 RESID 23 (K): HA 4.392 4.392 4.090 0.302 RESID 23 (K): C 180.639 180.639 178.190 2.449 RESID 23 (K): CA 57.952 57.952 58.750 -0.798 RESID 23 (K): CB 34.655 34.655 32.410 2.244 RESID 23 (K): H 8.713 8.713 7.476 1.237 RESID 24 (E): N 115.943 115.943 118.069 -2.126 RESID 24 (E): HA 4.730 4.730 4.203 0.527 RESID 24 (E): C 177.407 177.407 177.277 0.130 RESID 24 (E): CA 56.241 56.241 57.334 -1.093 RESID 24 (E): CB 30.664 30.664 30.516 0.148 RESID 24 (E): H 8.225 8.225 7.728 0.497 RESID 25 (M): N 115.075 115.075 118.552 -3.477 RESID 25 (M): HA 4.832 4.832 4.280 0.552 RESID 25 (M): C 177.286 177.286 175.794 1.492 RESID 25 (M): CA 55.022 55.022 55.067 -0.045 RESID 25 (M): CB 37.416 37.416 32.380 5.037 RESID 25 (M): H 6.860 6.860 7.410 -0.550 RESID 26 (Q): N 122.801 122.801 121.759 1.042 RESID 26 (Q): HA 4.345 4.345 4.269 0.075 RESID 26 (Q): C 175.718 175.718 176.243 -0.525 RESID 26 (Q): CA 52.909 52.909 56.818 -3.909 RESID 26 (Q): CB 28.417 28.417 28.989 -0.572 RESID 26 (Q): H 9.264 9.264 8.347 0.917 RESID 27 (P): HA 3.915 3.915 4.328 -0.413 RESID 27 (P): C 177.450 177.450 175.813 1.637 RESID 27 (P): CA 64.908 64.908 64.675 0.233 RESID 27 (P): CB 31.265 31.265 32.218 -0.953 RESID 28 (N): N 118.995 118.995 113.791 5.204 RESID 28 (N): HA 4.475 4.475 5.228 -0.753 RESID 28 (N): C 179.421 179.421 174.080 5.341 RESID 28 (N): CA 55.368 55.368 52.505 2.862 RESID 28 (N): CB 38.967 38.967 39.617 -0.650 RESID 28 (N): H 8.458 8.458 8.143 0.315 RESID 29 (E): N 123.128 123.128 119.667 3.461 RESID 29 (E): HA 4.291 4.291 4.620 -0.329 RESID 29 (E): C 175.883 175.883 174.433 1.450 RESID 29 (E): CA 56.876 56.876 54.243 2.633 RESID 29 (E): CB 31.863 31.863 33.866 -2.003 RESID 29 (E): H 8.294 8.294 7.594 0.700 RESID 30 (V): N 123.635 123.635 120.729 2.906 RESID 30 (V): HA 5.293 5.293 4.678 0.615 RESID 30 (V): C 177.201 177.201 175.197 2.004 RESID 30 (V): CA 60.562 60.562 61.421 -0.859 RESID 30 (V): CB 33.419 33.419 34.101 -0.682 RESID 30 (V): H 8.067 8.067 8.463 -0.396 RESID 31 (A): N 127.391 127.391 129.743 -2.352 RESID 31 (A): HA 4.919 4.919 5.052 -0.133 RESID 31 (A): C 176.179 176.179 175.851 0.328 RESID 31 (A): CA 51.470 51.470 50.103 1.367 RESID 31 (A): CB 24.772 24.772 21.969 2.803 RESID 31 (A): H 9.086 9.086 8.471 0.615 RESID 32 (I): N 118.468 118.468 125.534 -7.066 RESID 32 (I): HA 5.102 5.102 4.446 0.656 RESID 32 (I): C 176.300 176.300 174.680 1.620 RESID 32 (I): CA 59.604 59.604 60.557 -0.953 RESID 32 (I): CB 41.416 41.416 39.141 2.275 RESID 32 (I): H 8.175 8.175 8.073 0.102 RESID 33 (F): N 123.926 123.926 127.665 -3.739 RESID 33 (F): HA 5.407 5.407 5.566 -0.159 RESID 33 (F): C 176.695 176.695 175.900 0.795 RESID 33 (F): CA 56.627 56.627 55.092 1.536 RESID 33 (F): CB 41.583 41.583 39.506 2.077 RESID 33 (F): H 9.277 9.277 8.755 0.522 RESID 34 (M): N 120.519 120.519 124.705 -4.186 RESID 34 (M): HA 5.517 5.517 5.458 0.059 RESID 34 (M): C 177.123 177.123 174.980 2.143 RESID 34 (M): CA 53.515 53.515 55.673 -2.158 RESID 34 (M): CB 36.447 36.447 34.909 1.538 RESID 34 (M): H 8.606 8.606 8.530 0.076 RESID 35 (F): N 118.119 118.119 120.389 -2.270 RESID 35 (F): HA 4.642 4.642 5.131 -0.489 RESID 35 (F): C 175.188 175.188 173.811 1.377 RESID 35 (F): CA 56.100 56.100 55.569 0.531 RESID 35 (F): CB 41.450 41.450 41.166 0.284 RESID 35 (F): H 8.832 8.832 8.702 0.130 RESID 36 (E): N 120.598 120.598 122.324 -1.726 RESID 36 (E): HA 4.890 4.890 4.315 0.575 RESID 36 (E): C 179.258 179.258 175.015 4.243 RESID 36 (E): CA 57.184 57.184 55.954 1.230 RESID 36 (E): CB 30.844 30.844 30.168 0.676 RESID 36 (E): H 9.421 9.421 8.860 0.561 RESID 37 (V): N 122.817 122.817 116.535 6.282 RESID 37 (V): HA 4.230 4.230 4.305 -0.075 RESID 37 (V): C 176.550 176.550 175.202 1.348 RESID 37 (V): CA 65.923 65.923 60.509 5.414 RESID 37 (V): H 9.005 9.005 7.278 1.727 RESID 38 (G): N 109.660 109.660 107.498 2.162 RESID 38 (G): C 173.860 173.860 173.658 0.202 RESID 38 (G): CA 44.560 44.560 45.133 -0.573 RESID 38 (G): H 8.440 8.440 8.114 0.326 RESID 39 (D): N 119.440 119.440 119.689 -0.249 RESID 39 (D): HA 4.910 4.910 4.762 0.148 RESID 39 (D): C 177.550 177.550 177.470 0.080 RESID 39 (D): CA 54.420 54.420 52.116 2.304 RESID 39 (D): CB 37.150 37.150 42.351 -5.201 RESID 39 (D): H 8.330 8.330 8.461 -0.131 RESID 40 (F): N 123.361 123.361 119.650 3.711 RESID 40 (F): HA 4.620 4.620 4.485 0.135 RESID 40 (F): CA 56.250 56.250 59.506 -3.256 RESID 40 (F): CB 36.150 36.150 38.759 -2.609 RESID 40 (F): H 7.949 7.949 8.212 -0.263 RESID 41 (S): N 121.483 121.483 114.184 7.299 RESID 41 (S): HA 4.492 4.492 4.034 0.458 RESID 41 (S): C 174.554 174.554 175.546 -0.992 RESID 41 (S): CA 59.660 59.660 59.470 0.190 RESID 41 (S): CB 63.220 63.220 62.353 0.867 RESID 41 (S): H 8.519 8.519 7.303 1.216 RESID 42 (N): N 118.920 118.920 118.435 0.485 RESID 42 (N): HA 4.910 4.910 4.580 0.330 RESID 42 (N): CA 53.490 53.490 55.673 -2.183 RESID 42 (N): CB 38.120 38.120 39.055 -0.935 RESID 42 (N): H 8.330 8.330 7.194 1.136 RESID 43 (I): N 121.540 121.540 120.895 0.645 RESID 43 (I): HA 4.180 4.180 3.809 0.371 RESID 43 (I): CA 60.110 60.110 65.933 -5.823 RESID 43 (I): CB 38.440 38.440 35.221 3.219 RESID 43 (I): H 8.293 8.293 7.259 1.034 RESID 44 (P): HA 4.461 4.461 4.324 0.137 RESID 44 (P): C 176.465 176.465 178.605 -2.140 RESID 44 (P): CA 65.358 65.358 65.199 0.159 RESID 44 (P): CB 30.441 30.441 31.200 -0.759 RESID 45 (K): N 116.236 116.236 117.918 -1.682 RESID 45 (K): HA 4.128 4.128 4.082 0.046 RESID 45 (K): C 181.467 181.467 178.171 3.296 RESID 45 (K): CA 59.712 59.712 59.122 0.590 RESID 45 (K): CB 33.281 33.281 32.165 1.116 RESID 45 (K): H 7.270 7.270 8.049 -0.779 RESID 46 (S): N 116.059 116.059 115.705 0.354 RESID 46 (S): HA 4.080 4.080 4.241 -0.161 RESID 46 (S): C 177.432 177.432 176.789 0.643 RESID 46 (S): CA 63.202 63.202 60.664 2.538 RESID 46 (S): CB 62.118 62.118 63.053 -0.935 RESID 46 (S): H 8.293 8.293 7.423 0.870 RESID 47 (A): N 126.579 126.579 124.187 2.392 RESID 47 (A): HA 4.128 4.128 4.243 -0.115 RESID 47 (A): C 181.528 181.528 178.213 3.315 RESID 47 (A): CA 55.704 55.704 54.369 1.335 RESID 47 (A): CB 18.326 18.326 18.187 0.139 RESID 47 (A): H 6.990 6.990 7.740 -0.750 RESID 48 (E): N 117.980 117.980 117.882 0.098 RESID 48 (E): HA 4.062 4.062 3.408 0.654 RESID 48 (E): C 180.822 180.822 178.520 2.302 RESID 48 (E): CA 59.100 59.100 57.749 1.351 RESID 48 (E): CB 29.770 29.770 29.386 0.384 RESID 48 (E): H 7.863 7.863 7.410 0.453 RESID 49 (F): N 122.179 122.179 118.834 3.345 RESID 49 (F): HA 4.117 4.117 4.154 -0.037 RESID 49 (F): C 179.580 179.580 177.026 2.554 RESID 49 (F): CA 57.813 57.813 60.712 -2.899 RESID 49 (F): CB 41.695 41.695 39.042 2.653 RESID 49 (F): H 8.341 8.341 7.673 0.668 RESID 50 (I): N 117.469 117.469 114.993 2.476 RESID 50 (I): HA 3.533 3.533 3.988 -0.455 RESID 50 (I): C 179.698 179.698 176.109 3.589 RESID 50 (I): CA 62.884 62.884 61.982 0.902 RESID 50 (I): CB 36.669 36.669 37.664 -0.995 RESID 50 (I): H 8.322 8.322 7.287 1.035 RESID 51 (Q): N 117.190 117.190 116.928 0.262 RESID 51 (Q): HA 4.261 4.261 4.432 -0.171 RESID 51 (Q): C 182.627 182.627 175.565 7.062 RESID 51 (Q): CA 58.862 58.862 55.219 3.643 RESID 51 (Q): CB 28.451 28.451 31.215 -2.764 RESID 51 (Q): H 7.887 7.887 7.337 0.550 RESID 52 (S): N 117.670 117.670 117.907 -0.237 RESID 52 (S): HA 4.137 4.137 4.163 -0.026 RESID 52 (S): CA 61.401 61.401 60.737 0.664 RESID 52 (S): CB 62.615 62.615 63.502 -0.887 RESID 52 (S): H 8.556 8.556 8.708 -0.152 RESID 53 (K): N 119.008 119.008 117.352 1.656 RESID 53 (K): HA 4.170 4.170 4.400 -0.230 RESID 53 (K): C 177.911 177.911 175.445 2.466 RESID 53 (K): CA 54.662 54.662 55.823 -1.161 RESID 53 (K): CB 32.652 32.652 34.286 -1.634 RESID 53 (K): H 7.064 7.064 7.512 -0.448 RESID 54 (G): N 105.188 105.188 109.946 -4.758 RESID 54 (G): C 175.528 175.528 173.731 1.797 RESID 54 (G): CA 45.118 45.118 45.022 0.096 RESID 54 (G): H 7.548 7.548 8.696 -1.148 RESID 55 (H): N 118.294 118.294 119.701 -1.407 RESID 55 (H): HA 4.947 4.947 5.077 -0.130 RESID 55 (H): C 175.240 175.240 173.709 1.531 RESID 55 (H): CA 54.847 54.847 53.802 1.045 RESID 55 (H): CB 31.315 31.315 30.157 1.158 RESID 55 (H): H 6.998 6.998 7.997 -0.999 RESID 56 (E): N 118.205 118.205 125.424 -7.219 RESID 56 (E): HA 4.666 4.666 4.502 0.164 RESID 56 (E): C 176.766 176.766 174.987 1.779 RESID 56 (E): CA 55.162 55.162 54.666 0.496 RESID 56 (E): CB 33.110 33.110 32.114 0.996 RESID 56 (E): H 8.509 8.509 8.098 0.411 RESID 57 (L): N 127.769 127.769 127.620 0.149 RESID 57 (L): HA 4.786 4.786 4.644 0.142 RESID 57 (L): C 177.854 177.854 177.551 0.303 RESID 57 (L): CA 53.780 53.780 54.239 -0.459 RESID 57 (L): CB 42.676 42.676 40.170 2.506 RESID 57 (L): H 8.978 8.978 8.923 0.055 RESID 58 (L): N 128.364 128.364 125.462 2.902 RESID 58 (L): HA 4.402 4.402 4.052 0.350 RESID 58 (L): C 179.469 179.469 177.879 1.590 RESID 58 (L): CA 56.534 56.534 57.557 -1.023 RESID 58 (L): CB 42.371 42.371 42.673 -0.302 RESID 58 (L): H 9.128 9.128 8.015 1.113 RESID 59 (N): N 113.622 113.622 116.033 -2.411 RESID 59 (N): HA 4.918 4.918 4.857 0.061 RESID 59 (N): C 175.560 175.560 174.429 1.131 RESID 59 (N): CA 52.389 52.389 52.150 0.239 RESID 59 (N): CB 41.887 41.887 39.054 2.833 RESID 59 (N): H 7.574 7.574 7.685 -0.111 RESID 60 (S): N 118.134 118.134 121.499 -3.365 RESID 60 (S): HA 4.045 4.045 4.356 -0.311 RESID 60 (S): CA 56.925 56.925 59.059 -2.134 RESID 60 (S): CB 63.649 63.649 63.884 -0.235 RESID 60 (S): H 8.436 8.436 8.405 0.031 RESID 61 (L): N 128.266 128.266 120.997 7.269 RESID 61 (L): HA 4.219 4.219 4.628 -0.409 RESID 61 (L): CA 55.106 55.106 55.886 -0.780 RESID 61 (L): CB 44.577 44.577 42.540 2.037 RESID 61 (L): H 8.725 8.725 8.143 0.582 RESID 62 (R): N 122.383 122.383 124.770 -2.387 RESID 62 (R): HA 4.312 4.312 4.265 0.047 RESID 62 (R): C 176.560 176.560 175.049 1.511 RESID 62 (R): CA 57.290 57.290 54.394 2.896 RESID 62 (R): CB 30.828 30.828 28.509 2.319 RESID 62 (R): H 7.303 7.303 8.775 -1.472 RESID 63 (F): N 120.560 120.560 121.541 -0.981 RESID 63 (F): HA 4.613 4.613 4.561 0.052 RESID 63 (F): CA 61.377 61.377 57.988 3.389 RESID 63 (F): CB 39.908 39.908 38.977 0.931 RESID 63 (F): H 8.321 8.321 7.852 0.469 RESID 64 (N): N 117.616 117.616 122.273 -4.657 RESID 64 (N): HA 4.377 4.377 4.530 -0.153 RESID 64 (N): C 176.642 176.642 174.843 1.799 RESID 64 (N): CA 53.465 53.465 53.410 0.055 RESID 64 (N): CB 37.450 37.450 39.810 -2.360 RESID 64 (N): H 8.101 8.101 8.839 -0.738 RESID 65 (Q): N 115.548 115.548 118.760 -3.212 RESID 65 (Q): HA 4.275 4.275 4.409 -0.134 RESID 65 (Q): C 178.411 178.411 174.751 3.660 RESID 65 (Q): CA 59.127 59.127 56.090 3.037 RESID 65 (Q): CB 28.650 28.650 30.334 -1.684 RESID 65 (Q): H 8.330 8.330 8.473 -0.143 RESID 66 (A): N 120.802 120.802 124.635 -3.833 RESID 66 (A): HA 4.652 4.652 4.295 0.357 RESID 66 (A): C 178.893 178.893 176.902 1.991 RESID 66 (A): CA 52.751 52.751 52.117 0.634 RESID 66 (A): CB 21.705 21.705 19.578 2.127 RESID 66 (A): H 8.346 8.346 8.005 0.341 RESID 67 (D): N 118.909 118.909 121.244 -2.335 RESID 67 (D): HA 4.612 4.612 4.401 0.211 RESID 67 (D): C 175.639 175.639 175.479 0.160 RESID 67 (D): CA 54.726 54.726 54.427 0.299 RESID 67 (D): CB 45.152 45.152 40.949 4.203 RESID 67 (D): H 8.117 8.117 8.443 -0.326 RESID 68 (W): HA 4.477 4.477 4.901 -0.424 RESID 68 (W): CA 56.253 56.253 55.755 0.498 RESID 68 (W): CB 33.719 33.719 33.570 0.149 RESID 68 (W): H 8.310 8.310 7.493 0.817 RESID 69 (T): N 114.495 114.495 110.604 3.891 RESID 69 (T): HA 5.605 5.605 4.842 0.763 RESID 69 (T): C 176.005 176.005 173.404 2.601 RESID 69 (T): CA 58.855 58.855 61.029 -2.174 RESID 69 (T): CB 72.755 72.755 70.685 2.070 RESID 69 (T): H 7.985 7.985 8.333 -0.348 RESID 70 (I): N 114.448 114.448 127.592 -13.144 RESID 70 (I): HA 5.384 5.384 4.891 0.493 RESID 70 (I): C 175.751 175.751 173.979 1.772 RESID 70 (I): CA 59.637 59.637 58.634 1.003 RESID 70 (I): CB 41.689 41.689 41.465 0.224 RESID 70 (I): H 8.807 8.807 8.239 0.568 RESID 71 (V): N 124.084 124.084 130.207 -6.123 RESID 71 (V): HA 5.012 5.012 4.438 0.574 RESID 71 (V): C 177.625 177.625 175.121 2.504 RESID 71 (V): CA 61.647 61.647 60.994 0.653 RESID 71 (V): CB 32.482 32.482 31.506 0.976 RESID 71 (V): H 8.500 8.500 8.182 0.318 RESID 72 (V): N 127.753 127.753 126.288 1.465 RESID 72 (V): HA 5.147 5.147 4.528 0.619 RESID 72 (V): C 175.444 175.444 174.798 0.646 RESID 72 (V): CA 60.252 60.252 60.556 -0.304 RESID 72 (V): CB 37.425 37.425 33.772 3.654 RESID 72 (V): H 9.280 9.280 8.635 0.645 RESID 73 (R): N 125.839 125.839 126.072 -0.233 RESID 73 (R): HA 5.458 5.458 5.317 0.141 RESID 73 (R): C 177.981 177.981 176.287 1.694 RESID 73 (R): CA 53.788 53.788 53.827 -0.039 RESID 73 (R): CB 33.855 33.855 31.243 2.612 RESID 73 (R): H 9.194 9.194 8.469 0.725 RESID 74 (K): N 129.522 129.522 125.389 4.133 RESID 74 (K): HA 4.323 4.323 4.133 0.190 RESID 74 (K): C 178.340 178.340 176.670 1.670 RESID 74 (K): CA 55.983 55.983 58.183 -2.200 RESID 74 (K): CB 33.103 33.103 33.234 -0.131 RESID 74 (K): H 10.930 10.930 8.296 2.634 RESID 75 (K): N 131.817 131.817 118.825 12.992 RESID 75 (K): HA 4.489 4.489 4.524 -0.035 RESID 75 (K): CA 55.927 55.927 56.686 -0.759 RESID 75 (K): CB 29.730 29.730 33.605 -3.875 RESID 75 (K): H 10.873 10.873 8.537 2.336 N HA C CA CB H RESID 3 (R): 2.690 -0.038 2.194 -1.156 -0.355 0.034 RESID 4 (F): 3.304 -0.084 2.077 -0.602 -0.762 -0.602 RESID 5 (D): -5.359 -0.479 1.678 -0.755 0.604 0.518 RESID 6 (L): -0.564 -0.079 ----- 0.356 0.957 -0.193 RESID 7 (R): -0.017 0.033 2.123 -5.061 1.165 0.517 RESID 8 (P): ----- 0.046 2.432 1.473 0.275 ----- RESID 9 (L): -4.768 -0.168 3.128 1.015 -0.534 -0.125 RESID 10 (K): 0.183 -0.076 3.934 0.075 3.104 0.808 RESID 11 (A): 1.290 0.148 0.784 1.771 -0.592 0.160 RESID 12 (G): -1.289 ----- 3.359 1.613 ----- -0.987 RESID 13 (I): 1.644 -0.086 -0.029 -1.262 -1.815 0.874 RESID 14 (F): -0.847 -0.816 2.821 2.724 -0.147 -0.642 RESID 15 (E): 2.515 0.841 4.593 2.985 -0.387 0.220 RESID 16 (R): 2.863 0.232 0.685 -1.187 -0.952 0.837 RESID 17 (L): -0.223 -0.528 1.194 2.864 1.165 -0.062 RESID 18 (E): -3.002 0.517 1.430 0.278 0.209 0.097 RESID 19 (E): 0.691 0.019 2.264 1.268 0.805 0.361 RESID 20 (L): -0.997 -0.259 2.521 0.241 -0.134 0.847 RESID 21 (I): -2.031 -0.010 4.943 2.927 1.011 0.461 RESID 22 (E): -3.039 -0.018 2.479 0.322 0.755 0.578 RESID 23 (K): -3.196 0.302 2.449 -0.798 2.244 1.237 RESID 24 (E): -2.126 0.527 0.130 -1.093 0.148 0.497 RESID 25 (M): -3.477 0.552 1.492 -0.045 5.037 -0.550 RESID 26 (Q): 1.042 0.075 -0.525 -3.909 -0.572 0.917 RESID 27 (P): ----- -0.413 1.637 0.233 -0.953 ----- RESID 28 (N): 5.204 -0.753 5.341 2.862 -0.650 0.315 RESID 29 (E): 3.461 -0.329 1.450 2.633 -2.003 0.700 RESID 30 (V): 2.906 0.615 2.004 -0.859 -0.682 -0.396 RESID 31 (A): -2.352 -0.133 0.328 1.367 2.803 0.615 RESID 32 (I): -7.066 0.656 1.620 -0.953 2.275 0.102 RESID 33 (F): -3.739 -0.159 0.795 1.536 2.077 0.522 RESID 34 (M): -4.186 0.059 2.143 -2.158 1.538 0.076 RESID 35 (F): -2.270 -0.489 1.377 0.531 0.284 0.130 RESID 36 (E): -1.726 0.575 4.243 1.230 0.676 0.561 RESID 37 (V): 6.282 -0.075 1.348 5.414 ----- 1.727 RESID 38 (G): 2.162 ----- 0.202 -0.573 ----- 0.326 RESID 39 (D): -0.249 0.148 0.080 2.304 -5.201 -0.131 RESID 40 (F): 3.711 0.135 ----- -3.256 -2.609 -0.263 RESID 41 (S): 7.299 0.458 -0.992 0.190 0.867 1.216 RESID 42 (N): 0.485 0.330 ----- -2.183 -0.935 1.136 RESID 43 (I): 0.645 0.371 ----- -5.823 3.219 1.034 RESID 44 (P): ----- 0.137 -2.140 0.159 -0.759 ----- RESID 45 (K): -1.682 0.046 3.296 0.590 1.116 -0.779 RESID 46 (S): 0.354 -0.161 0.643 2.538 -0.935 0.870 RESID 47 (A): 2.392 -0.115 3.315 1.335 0.139 -0.750 RESID 48 (E): 0.098 0.654 2.302 1.351 0.384 0.453 RESID 49 (F): 3.345 -0.037 2.554 -2.899 2.653 0.668 RESID 50 (I): 2.476 -0.455 3.589 0.902 -0.995 1.035 RESID 51 (Q): 0.262 -0.171 7.062 3.643 -2.764 0.550 RESID 52 (S): -0.237 -0.026 ----- 0.664 -0.887 -0.152 RESID 53 (K): 1.656 -0.230 2.466 -1.161 -1.634 -0.448 RESID 54 (G): -4.758 ----- 1.797 0.096 ----- -1.148 RESID 55 (H): -1.407 -0.130 1.531 1.045 1.158 -0.999 RESID 56 (E): -7.219 0.164 1.779 0.496 0.996 0.411 RESID 57 (L): 0.149 0.142 0.303 -0.459 2.506 0.055 RESID 58 (L): 2.902 0.350 1.590 -1.023 -0.302 1.113 RESID 59 (N): -2.411 0.061 1.131 0.239 2.833 -0.111 RESID 60 (S): -3.365 -0.311 ----- -2.134 -0.235 0.031 RESID 61 (L): 7.269 -0.409 ----- -0.780 2.037 0.582 RESID 62 (R): -2.387 0.047 1.511 2.896 2.319 -1.472 RESID 63 (F): -0.981 0.052 ----- 3.389 0.931 0.469 RESID 64 (N): -4.657 -0.153 1.799 0.055 -2.360 -0.738 RESID 65 (Q): -3.212 -0.134 3.660 3.037 -1.684 -0.143 RESID 66 (A): -3.833 0.357 1.991 0.634 2.127 0.341 RESID 67 (D): -2.335 0.211 0.160 0.299 4.203 -0.326 RESID 68 (W): ----- -0.424 ----- 0.498 0.149 0.817 RESID 69 (T): 3.891 0.763 2.601 -2.174 2.070 -0.348 RESID 70 (I): -13.144 0.493 1.772 1.003 0.224 0.568 RESID 71 (V): -6.123 0.574 2.504 0.653 0.976 0.318 RESID 72 (V): 1.465 0.619 0.646 -0.304 3.654 0.645 RESID 73 (R): -0.233 0.141 1.694 -0.039 2.612 0.725 RESID 74 (K): 4.133 0.190 1.670 -2.200 -0.131 2.634 RESID 75 (K): 12.992 -0.035 ----- -0.759 -3.875 2.336 DATA CS_STAT_INFO N RMS: 3.978 ppm Count: 70 Average Difference: 0.163 +/- 4.004 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 76 Average Difference: -0.052 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 2.428 ppm Count: 64 Average Difference: -1.903 +/- 1.519 ppm DATA CS_STAT_INFO CA RMS: 1.982 ppm Count: 74 Average Difference: -0.268 +/- 1.978 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 70 Average Difference: -0.419 +/- 1.838 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 71 Average Difference: -0.304 +/- 0.735 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 119.815 7.584 RESID 2 (K): HA 3.954 3.954 4.729 -0.775 RESID 2 (K): C 175.826 175.826 174.453 1.373 RESID 2 (K): CA 57.475 57.475 55.802 1.673 RESID 2 (K): CB 34.009 34.009 33.055 0.954 RESID 2 (K): H 9.167 9.167 8.329 0.838 RESID 3 (R): N 121.207 121.207 118.752 2.455 RESID 3 (R): HA 4.797 4.797 4.776 0.021 RESID 3 (R): C 176.719 176.719 174.192 2.527 RESID 3 (R): CA 54.082 54.082 55.375 -1.293 RESID 3 (R): CB 32.816 32.816 32.826 -0.010 RESID 3 (R): H 7.705 7.705 7.827 -0.122 RESID 4 (F): N 124.380 124.380 121.054 3.326 RESID 4 (F): HA 4.729 4.729 4.860 -0.131 RESID 4 (F): C 176.180 176.180 173.936 2.244 RESID 4 (F): CA 56.584 56.584 57.332 -0.748 RESID 4 (F): CB 41.758 41.758 42.934 -1.175 RESID 4 (F): H 8.913 8.913 9.538 -0.625 RESID 5 (D): N 123.331 123.331 127.769 -4.438 RESID 5 (D): HA 4.390 4.390 4.828 -0.438 RESID 5 (D): C 177.524 177.524 175.824 1.700 RESID 5 (D): CA 53.344 53.344 54.504 -1.160 RESID 5 (D): CB 41.043 41.043 40.930 0.113 RESID 5 (D): H 9.113 9.113 8.577 0.536 RESID 6 (L): N 122.540 122.540 124.976 -2.436 RESID 6 (L): HA 4.304 4.304 4.477 -0.173 RESID 6 (L): CA 55.260 55.260 54.259 1.001 RESID 6 (L): CB 42.680 42.680 41.690 0.990 RESID 6 (L): H 8.305 8.305 8.743 -0.438 RESID 7 (R): N 121.715 121.715 122.124 -0.409 RESID 7 (R): HA 4.156 4.156 4.112 0.044 RESID 7 (R): C 177.664 177.664 175.797 1.867 RESID 7 (R): CA 56.463 56.463 59.959 -3.496 RESID 7 (R): CB 29.315 29.315 28.662 0.653 RESID 7 (R): H 8.293 8.293 8.248 0.045 RESID 8 (P): HA 4.365 4.365 4.331 0.034 RESID 8 (P): C 178.886 178.886 176.635 2.251 RESID 8 (P): CA 65.193 65.193 63.521 1.672 RESID 8 (P): CB 31.566 31.566 31.710 -0.144 RESID 9 (L): N 114.107 114.107 121.340 -7.233 RESID 9 (L): HA 4.175 4.175 4.315 -0.140 RESID 9 (L): C 178.897 178.897 176.342 2.555 RESID 9 (L): CA 54.878 54.878 55.008 -0.131 RESID 9 (L): CB 41.222 41.222 43.509 -2.287 RESID 9 (L): H 7.310 7.310 7.154 0.156 RESID 10 (K): N 116.563 116.563 121.083 -4.520 RESID 10 (K): HA 3.823 3.823 4.316 -0.493 RESID 10 (K): C 178.805 178.805 175.706 3.099 RESID 10 (K): CA 57.693 57.693 55.011 2.682 RESID 10 (K): CB 34.124 34.124 33.803 0.321 RESID 10 (K): H 8.132 8.132 8.127 0.005 RESID 11 (A): N 124.134 124.134 122.953 1.181 RESID 11 (A): HA 4.399 4.399 3.914 0.485 RESID 11 (A): C 178.877 178.877 178.302 0.575 RESID 11 (A): CA 53.292 53.292 53.137 0.155 RESID 11 (A): CB 19.310 19.310 18.491 0.820 RESID 11 (A): H 8.239 8.239 8.270 -0.031 RESID 12 (G): N 108.661 108.661 110.170 -1.509 RESID 12 (G): C 178.614 178.614 174.843 3.771 RESID 12 (G): CA 47.640 47.640 45.672 1.968 RESID 12 (G): H 8.186 8.186 9.239 -1.053 RESID 13 (I): N 123.465 123.465 122.062 1.403 RESID 13 (I): HA 4.150 4.150 4.329 -0.179 RESID 13 (I): C 177.234 177.234 177.197 0.037 RESID 13 (I): CA 60.500 60.500 62.201 -1.701 RESID 13 (I): CB 36.970 36.970 39.010 -2.040 RESID 13 (I): H 8.309 8.309 7.369 0.940 RESID 14 (F): N 119.560 119.560 120.200 -0.640 RESID 14 (F): HA 3.354 3.354 4.156 -0.802 RESID 14 (F): C 179.301 179.301 176.763 2.538 RESID 14 (F): CA 63.883 63.883 61.282 2.601 RESID 14 (F): CB 37.608 37.608 37.879 -0.271 RESID 14 (F): H 7.801 7.801 8.084 -0.283 RESID 15 (E): N 121.567 121.567 119.699 1.868 RESID 15 (E): HA 4.260 4.260 3.465 0.795 RESID 15 (E): C 181.428 181.428 177.586 3.842 RESID 15 (E): CA 60.579 60.579 58.019 2.561 RESID 15 (E): CB 28.158 28.158 28.824 -0.666 RESID 15 (E): H 8.331 8.331 8.194 0.137 RESID 16 (R): N 121.602 121.602 119.124 2.478 RESID 16 (R): HA 4.104 4.104 3.753 0.351 RESID 16 (R): C 179.418 179.418 178.877 0.541 RESID 16 (R): CA 56.877 56.877 58.843 -1.966 RESID 16 (R): CB 29.397 29.397 29.938 -0.541 RESID 16 (R): H 8.240 8.240 7.118 1.122 RESID 17 (L): N 119.769 119.769 120.098 -0.329 RESID 17 (L): HA 3.619 3.619 4.113 -0.494 RESID 17 (L): C 179.136 179.136 177.797 1.339 RESID 17 (L): CA 59.104 59.104 56.636 2.468 RESID 17 (L): CB 42.770 42.770 41.402 1.368 RESID 17 (L): H 8.134 8.134 8.683 -0.549 RESID 18 (E): N 115.547 115.547 117.979 -2.432 RESID 18 (E): HA 3.889 3.889 3.308 0.581 RESID 18 (E): C 179.643 179.643 178.060 1.583 RESID 18 (E): CA 59.929 59.929 59.279 0.650 RESID 18 (E): CB 29.170 29.170 28.954 0.216 RESID 18 (E): H 7.674 7.674 7.581 0.093 RESID 19 (E): N 119.211 119.211 118.612 0.599 RESID 19 (E): HA 4.047 4.047 4.021 0.026 RESID 19 (E): C 180.374 180.374 178.273 2.101 RESID 19 (E): CA 59.441 59.441 58.200 1.241 RESID 19 (E): CB 30.269 30.269 29.623 0.646 RESID 19 (E): H 7.782 7.782 7.353 0.429 RESID 20 (L): N 119.264 119.264 120.255 -0.991 RESID 20 (L): HA 3.761 3.761 3.983 -0.222 RESID 20 (L): C 181.666 181.666 179.046 2.620 RESID 20 (L): CA 57.862 57.862 57.681 0.181 RESID 20 (L): CB 42.111 42.111 42.090 0.021 RESID 20 (L): H 8.507 8.507 7.486 1.021 RESID 21 (I): N 117.879 117.879 118.807 -0.928 RESID 21 (I): HA 3.697 3.697 3.795 -0.098 RESID 21 (I): C 181.696 181.696 176.866 4.830 RESID 21 (I): CA 65.174 65.174 62.090 3.084 RESID 21 (I): CB 38.420 38.420 37.544 0.876 RESID 21 (I): H 7.750 7.750 7.039 0.711 RESID 22 (E): N 116.656 116.656 119.939 -3.283 RESID 22 (E): HA 3.891 3.891 3.975 -0.084 RESID 22 (E): C 180.424 180.424 177.946 2.478 RESID 22 (E): CA 59.864 59.864 59.282 0.582 RESID 22 (E): CB 30.047 30.047 29.126 0.921 RESID 22 (E): H 8.203 8.203 7.530 0.673 RESID 23 (K): N 113.426 113.426 116.399 -2.973 RESID 23 (K): HA 4.392 4.392 4.083 0.309 RESID 23 (K): C 180.639 180.639 177.900 2.739 RESID 23 (K): CA 57.952 57.952 58.700 -0.748 RESID 23 (K): CB 34.655 34.655 32.384 2.271 RESID 23 (K): H 8.713 8.713 7.391 1.322 RESID 24 (E): N 115.943 115.943 117.656 -1.713 RESID 24 (E): HA 4.730 4.730 4.217 0.513 RESID 24 (E): C 177.407 177.407 177.322 0.085 RESID 24 (E): CA 56.241 56.241 57.126 -0.885 RESID 24 (E): CB 30.664 30.664 30.575 0.089 RESID 24 (E): H 8.225 8.225 7.694 0.531 RESID 25 (M): N 115.075 115.075 118.624 -3.549 RESID 25 (M): HA 4.832 4.832 4.263 0.569 RESID 25 (M): C 177.286 177.286 175.902 1.384 RESID 25 (M): CA 55.022 55.022 56.214 -1.192 RESID 25 (M): CB 37.416 37.416 33.046 4.370 RESID 25 (M): H 6.860 6.860 7.549 -0.689 RESID 26 (Q): N 122.801 122.801 120.870 1.931 RESID 26 (Q): HA 4.345 4.345 4.402 -0.057 RESID 26 (Q): C 175.718 175.718 176.042 -0.324 RESID 26 (Q): CA 52.909 52.909 55.436 -2.527 RESID 26 (Q): CB 28.417 28.417 29.061 -0.644 RESID 26 (Q): H 9.264 9.264 8.452 0.812 RESID 27 (P): HA 3.915 3.915 4.358 -0.443 RESID 27 (P): C 177.450 177.450 175.812 1.638 RESID 27 (P): CA 64.908 64.908 64.889 0.019 RESID 27 (P): CB 31.265 31.265 32.035 -0.770 RESID 28 (N): N 118.995 118.995 113.400 5.595 RESID 28 (N): HA 4.475 4.475 5.151 -0.676 RESID 28 (N): C 179.421 179.421 174.139 5.282 RESID 28 (N): CA 55.368 55.368 52.493 2.875 RESID 28 (N): CB 38.967 38.967 40.170 -1.203 RESID 28 (N): H 8.458 8.458 8.142 0.316 RESID 29 (E): N 123.128 123.128 119.706 3.422 RESID 29 (E): HA 4.291 4.291 4.605 -0.314 RESID 29 (E): C 175.883 175.883 174.448 1.435 RESID 29 (E): CA 56.876 56.876 54.816 2.060 RESID 29 (E): CB 31.863 31.863 33.353 -1.490 RESID 29 (E): H 8.294 8.294 7.840 0.454 RESID 30 (V): N 123.635 123.635 120.053 3.582 RESID 30 (V): HA 5.293 5.293 4.644 0.649 RESID 30 (V): C 177.201 177.201 174.845 2.356 RESID 30 (V): CA 60.562 60.562 60.277 0.285 RESID 30 (V): CB 33.419 33.419 33.276 0.143 RESID 30 (V): H 8.067 8.067 8.420 -0.353 RESID 31 (A): N 127.391 127.391 130.477 -3.086 RESID 31 (A): HA 4.919 4.919 4.991 -0.072 RESID 31 (A): C 176.179 176.179 176.045 0.134 RESID 31 (A): CA 51.470 51.470 50.015 1.455 RESID 31 (A): CB 24.772 24.772 21.544 3.228 RESID 31 (A): H 9.086 9.086 8.245 0.841 RESID 32 (I): N 118.468 118.468 125.885 -7.417 RESID 32 (I): HA 5.102 5.102 4.388 0.714 RESID 32 (I): C 176.300 176.300 174.734 1.566 RESID 32 (I): CA 59.604 59.604 60.850 -1.246 RESID 32 (I): CB 41.416 41.416 38.878 2.538 RESID 32 (I): H 8.175 8.175 7.976 0.199 RESID 33 (F): N 123.926 123.926 127.876 -3.950 RESID 33 (F): HA 5.407 5.407 5.566 -0.159 RESID 33 (F): C 176.695 176.695 176.068 0.627 RESID 33 (F): CA 56.627 56.627 54.985 1.642 RESID 33 (F): CB 41.583 41.583 39.256 2.327 RESID 33 (F): H 9.277 9.277 8.966 0.311 RESID 34 (M): N 120.519 120.519 124.437 -3.918 RESID 34 (M): HA 5.517 5.517 5.239 0.278 RESID 34 (M): C 177.123 177.123 175.292 1.831 RESID 34 (M): CA 53.515 53.515 55.935 -2.420 RESID 34 (M): CB 36.447 36.447 33.941 2.506 RESID 34 (M): H 8.606 8.606 8.823 -0.217 RESID 35 (F): N 118.119 118.119 120.829 -2.710 RESID 35 (F): HA 4.642 4.642 5.138 -0.496 RESID 35 (F): C 175.188 175.188 173.587 1.601 RESID 35 (F): CA 56.100 56.100 56.004 0.096 RESID 35 (F): CB 41.450 41.450 41.487 -0.037 RESID 35 (F): H 8.832 8.832 8.846 -0.014 RESID 36 (E): N 120.598 120.598 121.660 -1.062 RESID 36 (E): HA 4.890 4.890 4.382 0.508 RESID 36 (E): C 179.258 179.258 175.216 4.042 RESID 36 (E): CA 57.184 57.184 55.408 1.776 RESID 36 (E): CB 30.844 30.844 30.392 0.452 RESID 36 (E): H 9.421 9.421 8.821 0.600 RESID 37 (V): N 122.817 122.817 119.852 2.965 RESID 37 (V): HA 4.230 4.230 4.204 0.026 RESID 37 (V): C 176.550 176.550 177.140 -0.590 RESID 37 (V): CA 65.923 65.923 61.881 4.042 RESID 37 (V): H 9.005 9.005 7.576 1.429 RESID 38 (G): N 109.660 109.660 108.229 1.431 RESID 38 (G): C 173.860 173.860 173.441 0.419 RESID 38 (G): CA 44.560 44.560 45.086 -0.526 RESID 38 (G): H 8.440 8.440 8.512 -0.072 RESID 39 (D): N 119.440 119.440 120.420 -0.980 RESID 39 (D): HA 4.910 4.910 4.280 0.630 RESID 39 (D): C 177.550 177.550 175.600 1.950 RESID 39 (D): CA 54.420 54.420 53.372 1.048 RESID 39 (D): CB 37.150 37.150 39.183 -2.033 RESID 39 (D): H 8.330 8.330 7.523 0.807 RESID 40 (F): N 123.361 123.361 119.740 3.621 RESID 40 (F): HA 4.620 4.620 4.371 0.249 RESID 40 (F): CA 56.250 56.250 58.459 -2.209 RESID 40 (F): CB 36.150 36.150 38.776 -2.626 RESID 40 (F): H 7.949 7.949 6.304 1.645 RESID 41 (S): N 121.483 121.483 116.038 5.445 RESID 41 (S): HA 4.492 4.492 4.297 0.195 RESID 41 (S): C 174.554 174.554 175.910 -1.356 RESID 41 (S): CA 59.660 59.660 60.440 -0.780 RESID 41 (S): CB 63.220 63.220 62.918 0.302 RESID 41 (S): H 8.519 8.519 8.413 0.106 RESID 42 (N): N 118.920 118.920 118.346 0.574 RESID 42 (N): HA 4.910 4.910 4.698 0.212 RESID 42 (N): CA 53.490 53.490 54.665 -1.175 RESID 42 (N): CB 38.120 38.120 38.653 -0.533 RESID 42 (N): H 8.330 8.330 8.211 0.119 RESID 43 (I): N 121.540 121.540 121.588 -0.048 RESID 43 (I): HA 4.180 4.180 3.851 0.329 RESID 43 (I): CA 60.110 60.110 66.121 -6.011 RESID 43 (I): CB 38.440 38.440 35.089 3.351 RESID 43 (I): H 8.293 8.293 7.332 0.961 RESID 44 (P): HA 4.461 4.461 4.421 0.040 RESID 44 (P): C 176.465 176.465 178.285 -1.820 RESID 44 (P): CA 65.358 65.358 64.928 0.430 RESID 44 (P): CB 30.441 30.441 31.078 -0.638 RESID 45 (K): N 116.236 116.236 119.099 -2.863 RESID 45 (K): HA 4.128 4.128 4.122 0.006 RESID 45 (K): C 181.467 181.467 178.477 2.990 RESID 45 (K): CA 59.712 59.712 58.819 0.894 RESID 45 (K): CB 33.281 33.281 32.504 0.777 RESID 45 (K): H 7.270 7.270 7.925 -0.655 RESID 46 (S): N 116.059 116.059 115.997 0.062 RESID 46 (S): HA 4.080 4.080 4.209 -0.129 RESID 46 (S): C 177.432 177.432 176.872 0.560 RESID 46 (S): CA 63.202 63.202 61.307 1.895 RESID 46 (S): CB 62.118 62.118 62.770 -0.652 RESID 46 (S): H 8.293 8.293 7.681 0.612 RESID 47 (A): N 126.579 126.579 123.791 2.788 RESID 47 (A): HA 4.128 4.128 4.012 0.116 RESID 47 (A): C 181.528 181.528 178.075 3.453 RESID 47 (A): CA 55.704 55.704 54.752 0.952 RESID 47 (A): CB 18.326 18.326 18.199 0.127 RESID 47 (A): H 6.990 6.990 7.735 -0.745 RESID 48 (E): N 117.980 117.980 117.361 0.619 RESID 48 (E): HA 4.062 4.062 3.163 0.899 RESID 48 (E): C 180.822 180.822 177.339 3.483 RESID 48 (E): CA 59.100 59.100 57.533 1.567 RESID 48 (E): CB 29.770 29.770 29.286 0.484 RESID 48 (E): H 7.863 7.863 7.448 0.415 RESID 49 (F): N 122.179 122.179 117.412 4.767 RESID 49 (F): HA 4.117 4.117 4.186 -0.069 RESID 49 (F): C 179.580 179.580 176.804 2.776 RESID 49 (F): CA 57.813 57.813 60.381 -2.568 RESID 49 (F): CB 41.695 41.695 39.145 2.550 RESID 49 (F): H 8.341 8.341 7.714 0.627 RESID 50 (I): N 117.469 117.469 116.394 1.075 RESID 50 (I): HA 3.533 3.533 3.933 -0.400 RESID 50 (I): C 179.698 179.698 176.473 3.225 RESID 50 (I): CA 62.884 62.884 62.451 0.433 RESID 50 (I): CB 36.669 36.669 37.932 -1.263 RESID 50 (I): H 8.322 8.322 7.310 1.012 RESID 51 (Q): N 117.190 117.190 117.650 -0.460 RESID 51 (Q): HA 4.261 4.261 4.523 -0.262 RESID 51 (Q): C 182.627 182.627 175.828 6.799 RESID 51 (Q): CA 58.862 58.862 54.908 3.954 RESID 51 (Q): CB 28.451 28.451 31.332 -2.881 RESID 51 (Q): H 7.887 7.887 7.727 0.160 RESID 52 (S): N 117.670 117.670 120.744 -3.074 RESID 52 (S): HA 4.137 4.137 4.232 -0.095 RESID 52 (S): CA 61.401 61.401 61.045 0.356 RESID 52 (S): CB 62.615 62.615 63.461 -0.846 RESID 52 (S): H 8.556 8.556 8.773 -0.217 RESID 53 (K): N 119.008 119.008 119.864 -0.856 RESID 53 (K): HA 4.170 4.170 4.383 -0.213 RESID 53 (K): C 177.911 177.911 175.286 2.625 RESID 53 (K): CA 54.662 54.662 56.008 -1.346 RESID 53 (K): CB 32.652 32.652 33.025 -0.373 RESID 53 (K): H 7.064 7.064 7.804 -0.740 RESID 54 (G): N 105.188 105.188 111.386 -6.198 RESID 54 (G): C 175.528 175.528 173.620 1.908 RESID 54 (G): CA 45.118 45.118 45.648 -0.530 RESID 54 (G): H 7.548 7.548 8.551 -1.003 RESID 55 (H): N 118.294 118.294 122.121 -3.827 RESID 55 (H): HA 4.947 4.947 4.655 0.292 RESID 55 (H): C 175.240 175.240 174.194 1.046 RESID 55 (H): CA 54.847 54.847 55.511 -0.664 RESID 55 (H): CB 31.315 31.315 29.162 2.153 RESID 55 (H): H 6.998 6.998 8.102 -1.104 RESID 56 (E): N 118.205 118.205 125.945 -7.740 RESID 56 (E): HA 4.666 4.666 4.450 0.216 RESID 56 (E): C 176.766 176.766 174.895 1.871 RESID 56 (E): CA 55.162 55.162 54.990 0.172 RESID 56 (E): CB 33.110 33.110 32.339 0.771 RESID 56 (E): H 8.509 8.509 8.128 0.381 RESID 57 (L): N 127.769 127.769 127.131 0.638 RESID 57 (L): HA 4.786 4.786 4.733 0.053 RESID 57 (L): C 177.854 177.854 177.784 0.070 RESID 57 (L): CA 53.780 53.780 53.903 -0.123 RESID 57 (L): CB 42.676 42.676 40.365 2.311 RESID 57 (L): H 8.978 8.978 8.795 0.183 RESID 58 (L): N 128.364 128.364 125.601 2.763 RESID 58 (L): HA 4.402 4.402 4.021 0.381 RESID 58 (L): C 179.469 179.469 177.289 2.180 RESID 58 (L): CA 56.534 56.534 57.490 -0.956 RESID 58 (L): CB 42.371 42.371 42.585 -0.214 RESID 58 (L): H 9.128 9.128 8.112 1.016 RESID 59 (N): N 113.622 113.622 115.611 -1.989 RESID 59 (N): HA 4.918 4.918 4.869 0.049 RESID 59 (N): C 175.560 175.560 174.085 1.475 RESID 59 (N): CA 52.389 52.389 52.221 0.168 RESID 59 (N): CB 41.887 41.887 39.982 1.905 RESID 59 (N): H 7.574 7.574 8.070 -0.496 RESID 60 (S): N 118.134 118.134 119.217 -1.083 RESID 60 (S): HA 4.045 4.045 4.315 -0.270 RESID 60 (S): CA 56.925 56.925 58.343 -1.419 RESID 60 (S): CB 63.649 63.649 63.931 -0.282 RESID 60 (S): H 8.436 8.436 8.529 -0.093 RESID 61 (L): N 128.266 128.266 121.914 6.352 RESID 61 (L): HA 4.219 4.219 4.591 -0.372 RESID 61 (L): CA 55.106 55.106 55.797 -0.691 RESID 61 (L): CB 44.577 44.577 42.330 2.247 RESID 61 (L): H 8.725 8.725 8.187 0.538 RESID 62 (R): N 122.383 122.383 125.053 -2.670 RESID 62 (R): HA 4.312 4.312 4.180 0.132 RESID 62 (R): C 176.560 176.560 175.908 0.652 RESID 62 (R): CA 57.290 57.290 54.315 2.975 RESID 62 (R): CB 30.828 30.828 27.867 2.961 RESID 62 (R): H 7.303 7.303 9.160 -1.857 RESID 63 (F): N 120.560 120.560 121.433 -0.873 RESID 63 (F): HA 4.613 4.613 4.218 0.395 RESID 63 (F): CA 61.377 61.377 59.616 1.761 RESID 63 (F): CB 39.908 39.908 38.346 1.562 RESID 63 (F): H 8.321 8.321 7.763 0.558 RESID 64 (N): N 117.616 117.616 115.990 1.626 RESID 64 (N): HA 4.377 4.377 3.387 0.990 RESID 64 (N): C 176.642 176.642 175.688 0.954 RESID 64 (N): CA 53.465 53.465 54.532 -1.067 RESID 64 (N): CB 37.450 37.450 37.695 -0.245 RESID 64 (N): H 8.101 8.101 7.858 0.243 RESID 65 (Q): N 115.548 115.548 117.151 -1.603 RESID 65 (Q): HA 4.275 4.275 4.395 -0.120 RESID 65 (Q): C 178.411 178.411 174.669 3.742 RESID 65 (Q): CA 59.127 59.127 54.680 4.447 RESID 65 (Q): CB 28.650 28.650 30.439 -1.789 RESID 65 (Q): H 8.330 8.330 7.350 0.980 RESID 66 (A): N 120.802 120.802 122.919 -2.117 RESID 66 (A): HA 4.652 4.652 4.199 0.453 RESID 66 (A): C 178.893 178.893 177.714 1.179 RESID 66 (A): CA 52.751 52.751 52.933 -0.182 RESID 66 (A): CB 21.705 21.705 19.233 2.472 RESID 66 (A): H 8.346 8.346 8.314 0.032 RESID 67 (D): N 118.909 118.909 118.458 0.451 RESID 67 (D): HA 4.612 4.612 4.257 0.355 RESID 67 (D): C 175.639 175.639 175.242 0.397 RESID 67 (D): CA 54.726 54.726 55.261 -0.535 RESID 67 (D): CB 45.152 45.152 39.934 5.218 RESID 67 (D): H 8.117 8.117 8.414 -0.297 RESID 68 (W): HA 4.477 4.477 4.835 -0.358 RESID 68 (W): CA 56.253 56.253 55.812 0.441 RESID 68 (W): CB 33.719 33.719 33.603 0.116 RESID 68 (W): H 8.310 8.310 7.745 0.565 RESID 69 (T): N 114.495 114.495 110.618 3.877 RESID 69 (T): HA 5.605 5.605 4.647 0.958 RESID 69 (T): C 176.005 176.005 173.096 2.909 RESID 69 (T): CA 58.855 58.855 60.624 -1.769 RESID 69 (T): CB 72.755 72.755 70.905 1.850 RESID 69 (T): H 7.985 7.985 8.068 -0.083 RESID 70 (I): N 114.448 114.448 126.224 -11.776 RESID 70 (I): HA 5.384 5.384 4.722 0.662 RESID 70 (I): C 175.751 175.751 173.917 1.834 RESID 70 (I): CA 59.637 59.637 58.888 0.749 RESID 70 (I): CB 41.689 41.689 42.169 -0.480 RESID 70 (I): H 8.807 8.807 8.023 0.784 RESID 71 (V): N 124.084 124.084 126.487 -2.403 RESID 71 (V): HA 5.012 5.012 4.731 0.281 RESID 71 (V): C 177.625 177.625 174.679 2.946 RESID 71 (V): CA 61.647 61.647 60.748 0.899 RESID 71 (V): CB 32.482 32.482 32.659 -0.177 RESID 71 (V): H 8.500 8.500 8.469 0.031 RESID 72 (V): N 127.753 127.753 123.835 3.918 RESID 72 (V): HA 5.147 5.147 4.451 0.696 RESID 72 (V): C 175.444 175.444 175.128 0.316 RESID 72 (V): CA 60.252 60.252 60.467 -0.215 RESID 72 (V): CB 37.425 37.425 33.791 3.634 RESID 72 (V): H 9.280 9.280 8.335 0.945 RESID 73 (R): N 125.839 125.839 126.534 -0.695 RESID 73 (R): HA 5.458 5.458 5.137 0.321 RESID 73 (R): C 177.981 177.981 176.246 1.735 RESID 73 (R): CA 53.788 53.788 54.154 -0.366 RESID 73 (R): CB 33.855 33.855 30.860 2.995 RESID 73 (R): H 9.194 9.194 8.341 0.853 RESID 74 (K): N 129.522 129.522 125.412 4.110 RESID 74 (K): HA 4.323 4.323 4.136 0.187 RESID 74 (K): C 178.340 178.340 176.605 1.735 RESID 74 (K): CA 55.983 55.983 57.802 -1.819 RESID 74 (K): CB 33.103 33.103 33.332 -0.229 RESID 74 (K): H 10.930 10.930 8.404 2.526 RESID 75 (K): N 131.817 131.817 119.581 12.236 RESID 75 (K): HA 4.489 4.489 4.460 0.029 RESID 75 (K): CA 55.927 55.927 56.734 -0.807 RESID 75 (K): CB 29.730 29.730 33.429 -3.699 RESID 75 (K): H 10.873 10.873 8.546 2.327 N HA C CA CB H RESID 3 (R): 2.455 0.021 2.527 -1.293 -0.010 -0.122 RESID 4 (F): 3.326 -0.131 2.244 -0.748 -1.175 -0.625 RESID 5 (D): -4.438 -0.438 1.700 -1.160 0.113 0.536 RESID 6 (L): -2.436 -0.173 ----- 1.001 0.990 -0.438 RESID 7 (R): -0.409 0.044 1.867 -3.496 0.653 0.045 RESID 8 (P): ----- 0.034 2.251 1.672 -0.144 ----- RESID 9 (L): -7.233 -0.140 2.555 -0.131 -2.287 0.156 RESID 10 (K): -4.520 -0.493 3.099 2.682 0.321 0.005 RESID 11 (A): 1.181 0.485 0.575 0.155 0.820 -0.031 RESID 12 (G): -1.509 ----- 3.771 1.968 ----- -1.053 RESID 13 (I): 1.403 -0.179 0.037 -1.701 -2.040 0.940 RESID 14 (F): -0.640 -0.802 2.538 2.601 -0.271 -0.283 RESID 15 (E): 1.868 0.795 3.842 2.561 -0.666 0.137 RESID 16 (R): 2.478 0.351 0.541 -1.966 -0.541 1.122 RESID 17 (L): -0.329 -0.494 1.339 2.468 1.368 -0.549 RESID 18 (E): -2.432 0.581 1.583 0.650 0.216 0.093 RESID 19 (E): 0.599 0.026 2.101 1.241 0.646 0.429 RESID 20 (L): -0.991 -0.222 2.620 0.181 0.021 1.021 RESID 21 (I): -0.928 -0.098 4.830 3.084 0.876 0.711 RESID 22 (E): -3.283 -0.084 2.478 0.582 0.921 0.673 RESID 23 (K): -2.973 0.309 2.739 -0.748 2.271 1.322 RESID 24 (E): -1.713 0.513 0.085 -0.885 0.089 0.531 RESID 25 (M): -3.549 0.569 1.384 -1.192 4.370 -0.689 RESID 26 (Q): 1.931 -0.057 -0.324 -2.527 -0.644 0.812 RESID 27 (P): ----- -0.443 1.638 0.019 -0.770 ----- RESID 28 (N): 5.595 -0.676 5.282 2.875 -1.203 0.316 RESID 29 (E): 3.422 -0.314 1.435 2.060 -1.490 0.454 RESID 30 (V): 3.582 0.649 2.356 0.285 0.143 -0.353 RESID 31 (A): -3.086 -0.072 0.134 1.455 3.228 0.841 RESID 32 (I): -7.417 0.714 1.566 -1.246 2.538 0.199 RESID 33 (F): -3.950 -0.159 0.627 1.642 2.327 0.311 RESID 34 (M): -3.918 0.278 1.831 -2.420 2.506 -0.217 RESID 35 (F): -2.710 -0.496 1.601 0.096 -0.037 -0.014 RESID 36 (E): -1.062 0.508 4.042 1.776 0.452 0.600 RESID 37 (V): 2.965 0.026 -0.590 4.042 ----- 1.429 RESID 38 (G): 1.431 ----- 0.419 -0.526 ----- -0.072 RESID 39 (D): -0.980 0.630 1.950 1.048 -2.033 0.807 RESID 40 (F): 3.621 0.249 ----- -2.209 -2.626 1.645 RESID 41 (S): 5.445 0.195 -1.356 -0.780 0.302 0.106 RESID 42 (N): 0.574 0.212 ----- -1.175 -0.533 0.119 RESID 43 (I): -0.048 0.329 ----- -6.011 3.351 0.961 RESID 44 (P): ----- 0.040 -1.820 0.430 -0.638 ----- RESID 45 (K): -2.863 0.006 2.990 0.894 0.777 -0.655 RESID 46 (S): 0.062 -0.129 0.560 1.895 -0.652 0.612 RESID 47 (A): 2.788 0.116 3.453 0.952 0.127 -0.745 RESID 48 (E): 0.619 0.899 3.483 1.567 0.484 0.415 RESID 49 (F): 4.767 -0.069 2.776 -2.568 2.550 0.627 RESID 50 (I): 1.075 -0.400 3.225 0.433 -1.263 1.012 RESID 51 (Q): -0.460 -0.262 6.799 3.954 -2.881 0.160 RESID 52 (S): -3.074 -0.095 ----- 0.356 -0.846 -0.217 RESID 53 (K): -0.856 -0.213 2.625 -1.346 -0.373 -0.740 RESID 54 (G): -6.198 ----- 1.908 -0.530 ----- -1.003 RESID 55 (H): -3.827 0.292 1.046 -0.664 2.153 -1.104 RESID 56 (E): -7.740 0.216 1.871 0.172 0.771 0.381 RESID 57 (L): 0.638 0.053 0.070 -0.123 2.311 0.183 RESID 58 (L): 2.763 0.381 2.180 -0.956 -0.214 1.016 RESID 59 (N): -1.989 0.049 1.475 0.168 1.905 -0.496 RESID 60 (S): -1.083 -0.270 ----- -1.419 -0.282 -0.093 RESID 61 (L): 6.352 -0.372 ----- -0.691 2.247 0.538 RESID 62 (R): -2.670 0.132 0.652 2.975 2.961 -1.857 RESID 63 (F): -0.873 0.395 ----- 1.761 1.562 0.558 RESID 64 (N): 1.626 0.990 0.954 -1.067 -0.245 0.243 RESID 65 (Q): -1.603 -0.120 3.742 4.447 -1.789 0.980 RESID 66 (A): -2.117 0.453 1.179 -0.182 2.472 0.032 RESID 67 (D): 0.451 0.355 0.397 -0.535 5.218 -0.297 RESID 68 (W): ----- -0.358 ----- 0.441 0.116 0.565 RESID 69 (T): 3.877 0.958 2.909 -1.769 1.850 -0.083 RESID 70 (I): -11.776 0.662 1.834 0.749 -0.480 0.784 RESID 71 (V): -2.403 0.281 2.946 0.899 -0.177 0.031 RESID 72 (V): 3.918 0.696 0.316 -0.215 3.634 0.945 RESID 73 (R): -0.695 0.321 1.735 -0.366 2.995 0.853 RESID 74 (K): 4.110 0.187 1.735 -1.819 -0.229 2.526 RESID 75 (K): 12.236 0.029 ----- -0.807 -3.699 2.327 DATA CS_STAT_INFO N RMS: 3.831 ppm Count: 70 Average Difference: 0.229 +/- 3.852 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 76 Average Difference: -0.095 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 2.396 ppm Count: 64 Average Difference: -1.871 +/- 1.509 ppm DATA CS_STAT_INFO CA RMS: 1.830 ppm Count: 74 Average Difference: -0.198 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 70 Average Difference: -0.477 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 71 Average Difference: -0.285 +/- 0.753 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 120.555 6.844 RESID 2 (K): HA 3.954 3.954 4.716 -0.762 RESID 2 (K): C 175.826 175.826 175.166 0.660 RESID 2 (K): CA 57.475 57.475 55.804 1.671 RESID 2 (K): CB 34.009 34.009 33.033 0.976 RESID 2 (K): H 9.167 9.167 8.395 0.772 RESID 3 (R): N 121.207 121.207 118.303 2.904 RESID 3 (R): HA 4.797 4.797 4.749 0.048 RESID 3 (R): C 176.719 176.719 174.186 2.533 RESID 3 (R): CA 54.082 54.082 55.237 -1.155 RESID 3 (R): CB 32.816 32.816 32.810 0.006 RESID 3 (R): H 7.705 7.705 7.706 -0.001 RESID 4 (F): N 124.380 124.380 121.270 3.110 RESID 4 (F): HA 4.729 4.729 4.811 -0.082 RESID 4 (F): C 176.180 176.180 174.122 2.058 RESID 4 (F): CA 56.584 56.584 56.912 -0.328 RESID 4 (F): CB 41.758 41.758 42.389 -0.631 RESID 4 (F): H 8.913 8.913 9.428 -0.515 RESID 5 (D): N 123.331 123.331 128.624 -5.293 RESID 5 (D): HA 4.390 4.390 4.916 -0.526 RESID 5 (D): C 177.524 177.524 175.787 1.737 RESID 5 (D): CA 53.344 53.344 54.125 -0.781 RESID 5 (D): CB 41.043 41.043 40.938 0.105 RESID 5 (D): H 9.113 9.113 8.662 0.451 RESID 6 (L): N 122.540 122.540 124.097 -1.557 RESID 6 (L): HA 4.304 4.304 4.434 -0.130 RESID 6 (L): CA 55.260 55.260 54.673 0.587 RESID 6 (L): CB 42.680 42.680 41.519 1.161 RESID 6 (L): H 8.305 8.305 8.918 -0.613 RESID 7 (R): N 121.715 121.715 122.116 -0.401 RESID 7 (R): HA 4.156 4.156 4.060 0.096 RESID 7 (R): C 177.664 177.664 175.394 2.270 RESID 7 (R): CA 56.463 56.463 60.528 -4.065 RESID 7 (R): CB 29.315 29.315 28.529 0.786 RESID 7 (R): H 8.293 8.293 7.949 0.344 RESID 8 (P): HA 4.365 4.365 4.333 0.032 RESID 8 (P): C 178.886 178.886 176.399 2.487 RESID 8 (P): CA 65.193 65.193 63.215 1.978 RESID 8 (P): CB 31.566 31.566 31.663 -0.097 RESID 9 (L): N 114.107 114.107 119.653 -5.546 RESID 9 (L): HA 4.175 4.175 4.335 -0.160 RESID 9 (L): C 178.897 178.897 176.241 2.656 RESID 9 (L): CA 54.878 54.878 54.358 0.520 RESID 9 (L): CB 41.222 41.222 43.675 -2.453 RESID 9 (L): H 7.310 7.310 7.329 -0.019 RESID 10 (K): N 116.563 116.563 118.634 -2.071 RESID 10 (K): HA 3.823 3.823 4.449 -0.626 RESID 10 (K): C 178.805 178.805 175.833 2.972 RESID 10 (K): CA 57.693 57.693 54.623 3.070 RESID 10 (K): CB 34.124 34.124 34.417 -0.293 RESID 10 (K): H 8.132 8.132 8.229 -0.097 RESID 11 (A): N 124.134 124.134 123.004 1.130 RESID 11 (A): HA 4.399 4.399 4.253 0.146 RESID 11 (A): C 178.877 178.877 178.274 0.603 RESID 11 (A): CA 53.292 53.292 53.159 0.133 RESID 11 (A): CB 19.310 19.310 18.766 0.544 RESID 11 (A): H 8.239 8.239 8.274 -0.035 RESID 12 (G): N 108.661 108.661 110.109 -1.448 RESID 12 (G): C 178.614 178.614 175.463 3.151 RESID 12 (G): CA 47.640 47.640 46.211 1.429 RESID 12 (G): H 8.186 8.186 9.057 -0.871 RESID 13 (I): N 123.465 123.465 124.052 -0.587 RESID 13 (I): HA 4.150 4.150 4.214 -0.064 RESID 13 (I): C 177.234 177.234 176.662 0.572 RESID 13 (I): CA 60.500 60.500 62.324 -1.824 RESID 13 (I): CB 36.970 36.970 38.398 -1.428 RESID 13 (I): H 8.309 8.309 7.384 0.925 RESID 14 (F): N 119.560 119.560 120.682 -1.122 RESID 14 (F): HA 3.354 3.354 4.248 -0.894 RESID 14 (F): C 179.301 179.301 176.572 2.729 RESID 14 (F): CA 63.883 63.883 61.434 2.449 RESID 14 (F): CB 37.608 37.608 38.177 -0.569 RESID 14 (F): H 7.801 7.801 8.027 -0.226 RESID 15 (E): N 121.567 121.567 119.855 1.712 RESID 15 (E): HA 4.260 4.260 3.400 0.860 RESID 15 (E): C 181.428 181.428 177.446 3.982 RESID 15 (E): CA 60.579 60.579 58.050 2.529 RESID 15 (E): CB 28.158 28.158 28.663 -0.505 RESID 15 (E): H 8.331 8.331 8.078 0.253 RESID 16 (R): N 121.602 121.602 118.697 2.905 RESID 16 (R): HA 4.104 4.104 3.738 0.366 RESID 16 (R): C 179.418 179.418 178.823 0.595 RESID 16 (R): CA 56.877 56.877 58.877 -2.000 RESID 16 (R): CB 29.397 29.397 29.868 -0.471 RESID 16 (R): H 8.240 8.240 7.622 0.618 RESID 17 (L): N 119.769 119.769 120.459 -0.690 RESID 17 (L): HA 3.619 3.619 4.054 -0.435 RESID 17 (L): C 179.136 179.136 177.861 1.275 RESID 17 (L): CA 59.104 59.104 57.028 2.076 RESID 17 (L): CB 42.770 42.770 41.292 1.478 RESID 17 (L): H 8.134 8.134 8.339 -0.205 RESID 18 (E): N 115.547 115.547 118.472 -2.925 RESID 18 (E): HA 3.889 3.889 3.346 0.543 RESID 18 (E): C 179.643 179.643 178.172 1.471 RESID 18 (E): CA 59.929 59.929 59.449 0.480 RESID 18 (E): CB 29.170 29.170 28.859 0.311 RESID 18 (E): H 7.674 7.674 7.626 0.048 RESID 19 (E): N 119.211 119.211 118.738 0.473 RESID 19 (E): HA 4.047 4.047 4.018 0.029 RESID 19 (E): C 180.374 180.374 178.123 2.251 RESID 19 (E): CA 59.441 59.441 58.193 1.248 RESID 19 (E): CB 30.269 30.269 29.508 0.761 RESID 19 (E): H 7.782 7.782 7.333 0.449 RESID 20 (L): N 119.264 119.264 120.170 -0.906 RESID 20 (L): HA 3.761 3.761 3.965 -0.204 RESID 20 (L): C 181.666 181.666 178.620 3.046 RESID 20 (L): CA 57.862 57.862 57.647 0.215 RESID 20 (L): CB 42.111 42.111 42.136 -0.025 RESID 20 (L): H 8.507 8.507 7.543 0.964 RESID 21 (I): N 117.879 117.879 117.757 0.122 RESID 21 (I): HA 3.697 3.697 3.825 -0.128 RESID 21 (I): C 181.696 181.696 176.949 4.747 RESID 21 (I): CA 65.174 65.174 61.865 3.309 RESID 21 (I): CB 38.420 38.420 37.945 0.475 RESID 21 (I): H 7.750 7.750 7.019 0.731 RESID 22 (E): N 116.656 116.656 120.722 -4.066 RESID 22 (E): HA 3.891 3.891 3.934 -0.043 RESID 22 (E): C 180.424 180.424 178.694 1.730 RESID 22 (E): CA 59.864 59.864 59.986 -0.122 RESID 22 (E): CB 30.047 30.047 29.236 0.811 RESID 22 (E): H 8.203 8.203 7.766 0.437 RESID 23 (K): N 113.426 113.426 117.372 -3.946 RESID 23 (K): HA 4.392 4.392 4.026 0.366 RESID 23 (K): C 180.639 180.639 179.011 1.628 RESID 23 (K): CA 57.952 57.952 59.301 -1.349 RESID 23 (K): CB 34.655 34.655 32.298 2.357 RESID 23 (K): H 8.713 8.713 7.451 1.262 RESID 24 (E): N 115.943 115.943 118.771 -2.828 RESID 24 (E): HA 4.730 4.730 4.139 0.591 RESID 24 (E): C 177.407 177.407 177.323 0.084 RESID 24 (E): CA 56.241 56.241 57.410 -1.169 RESID 24 (E): CB 30.664 30.664 30.211 0.453 RESID 24 (E): H 8.225 8.225 7.700 0.525 RESID 25 (M): N 115.075 115.075 118.084 -3.009 RESID 25 (M): HA 4.832 4.832 4.322 0.510 RESID 25 (M): C 177.286 177.286 176.679 0.607 RESID 25 (M): CA 55.022 55.022 54.950 0.072 RESID 25 (M): CB 37.416 37.416 32.273 5.143 RESID 25 (M): H 6.860 6.860 7.415 -0.555 RESID 26 (Q): N 122.801 122.801 122.459 0.342 RESID 26 (Q): HA 4.345 4.345 4.312 0.033 RESID 26 (Q): C 175.718 175.718 176.078 -0.360 RESID 26 (Q): CA 52.909 52.909 55.999 -3.090 RESID 26 (Q): CB 28.417 28.417 28.798 -0.381 RESID 26 (Q): H 9.264 9.264 8.615 0.649 RESID 27 (P): HA 3.915 3.915 4.369 -0.454 RESID 27 (P): C 177.450 177.450 175.825 1.625 RESID 27 (P): CA 64.908 64.908 64.922 -0.014 RESID 27 (P): CB 31.265 31.265 32.010 -0.745 RESID 28 (N): N 118.995 118.995 113.383 5.612 RESID 28 (N): HA 4.475 4.475 5.144 -0.669 RESID 28 (N): C 179.421 179.421 174.068 5.353 RESID 28 (N): CA 55.368 55.368 52.583 2.785 RESID 28 (N): CB 38.967 38.967 40.196 -1.228 RESID 28 (N): H 8.458 8.458 8.162 0.296 RESID 29 (E): N 123.128 123.128 119.561 3.567 RESID 29 (E): HA 4.291 4.291 4.572 -0.281 RESID 29 (E): C 175.883 175.883 174.421 1.462 RESID 29 (E): CA 56.876 56.876 54.628 2.248 RESID 29 (E): CB 31.863 31.863 33.934 -2.071 RESID 29 (E): H 8.294 8.294 7.658 0.636 RESID 30 (V): N 123.635 123.635 120.909 2.726 RESID 30 (V): HA 5.293 5.293 4.727 0.566 RESID 30 (V): C 177.201 177.201 175.019 2.182 RESID 30 (V): CA 60.562 60.562 60.558 0.004 RESID 30 (V): CB 33.419 33.419 34.069 -0.650 RESID 30 (V): H 8.067 8.067 8.431 -0.364 RESID 31 (A): N 127.391 127.391 130.523 -3.132 RESID 31 (A): HA 4.919 4.919 4.966 -0.047 RESID 31 (A): C 176.179 176.179 176.056 0.123 RESID 31 (A): CA 51.470 51.470 50.001 1.469 RESID 31 (A): CB 24.772 24.772 21.388 3.384 RESID 31 (A): H 9.086 9.086 8.275 0.811 RESID 32 (I): N 118.468 118.468 126.109 -7.641 RESID 32 (I): HA 5.102 5.102 4.416 0.686 RESID 32 (I): C 176.300 176.300 174.775 1.525 RESID 32 (I): CA 59.604 59.604 60.788 -1.184 RESID 32 (I): CB 41.416 41.416 38.847 2.569 RESID 32 (I): H 8.175 8.175 7.913 0.262 RESID 33 (F): N 123.926 123.926 128.139 -4.213 RESID 33 (F): HA 5.407 5.407 5.535 -0.128 RESID 33 (F): C 176.695 176.695 175.880 0.815 RESID 33 (F): CA 56.627 56.627 55.266 1.361 RESID 33 (F): CB 41.583 41.583 39.304 2.279 RESID 33 (F): H 9.277 9.277 8.728 0.549 RESID 34 (M): N 120.519 120.519 126.162 -5.643 RESID 34 (M): HA 5.517 5.517 5.447 0.070 RESID 34 (M): C 177.123 177.123 174.757 2.366 RESID 34 (M): CA 53.515 53.515 55.293 -1.778 RESID 34 (M): CB 36.447 36.447 34.758 1.689 RESID 34 (M): H 8.606 8.606 8.982 -0.376 RESID 35 (F): N 118.119 118.119 122.763 -4.644 RESID 35 (F): HA 4.642 4.642 5.114 -0.472 RESID 35 (F): C 175.188 175.188 173.869 1.319 RESID 35 (F): CA 56.100 56.100 55.572 0.528 RESID 35 (F): CB 41.450 41.450 41.004 0.446 RESID 35 (F): H 8.832 8.832 8.725 0.107 RESID 36 (E): N 120.598 120.598 122.857 -2.259 RESID 36 (E): HA 4.890 4.890 4.357 0.533 RESID 36 (E): C 179.258 179.258 174.937 4.321 RESID 36 (E): CA 57.184 57.184 56.024 1.160 RESID 36 (E): CB 30.844 30.844 30.414 0.430 RESID 36 (E): H 9.421 9.421 8.906 0.515 RESID 37 (V): N 122.817 122.817 117.275 5.542 RESID 37 (V): HA 4.230 4.230 4.265 -0.035 RESID 37 (V): C 176.550 176.550 175.464 1.086 RESID 37 (V): CA 65.923 65.923 61.069 4.854 RESID 37 (V): H 9.005 9.005 7.409 1.596 RESID 38 (G): N 109.660 109.660 108.232 1.428 RESID 38 (G): C 173.860 173.860 173.259 0.601 RESID 38 (G): CA 44.560 44.560 44.562 -0.002 RESID 38 (G): H 8.440 8.440 7.947 0.493 RESID 39 (D): N 119.440 119.440 120.097 -0.657 RESID 39 (D): HA 4.910 4.910 4.094 0.816 RESID 39 (D): C 177.550 177.550 176.503 1.047 RESID 39 (D): CA 54.420 54.420 53.253 1.167 RESID 39 (D): CB 37.150 37.150 41.304 -4.154 RESID 39 (D): H 8.330 8.330 8.295 0.035 RESID 40 (F): N 123.361 123.361 118.798 4.563 RESID 40 (F): HA 4.620 4.620 4.552 0.068 RESID 40 (F): CA 56.250 56.250 59.222 -2.972 RESID 40 (F): CB 36.150 36.150 39.272 -3.122 RESID 40 (F): H 7.949 7.949 7.076 0.873 RESID 41 (S): N 121.483 121.483 116.118 5.365 RESID 41 (S): HA 4.492 4.492 4.278 0.214 RESID 41 (S): C 174.554 174.554 175.743 -1.189 RESID 41 (S): CA 59.660 59.660 60.782 -1.122 RESID 41 (S): CB 63.220 63.220 62.377 0.843 RESID 41 (S): H 8.519 8.519 8.389 0.130 RESID 42 (N): N 118.920 118.920 119.369 -0.449 RESID 42 (N): HA 4.910 4.910 4.666 0.244 RESID 42 (N): CA 53.490 53.490 54.263 -0.773 RESID 42 (N): CB 38.120 38.120 38.201 -0.081 RESID 42 (N): H 8.330 8.330 8.234 0.096 RESID 43 (I): N 121.540 121.540 121.140 0.400 RESID 43 (I): HA 4.180 4.180 3.813 0.367 RESID 43 (I): CA 60.110 60.110 66.373 -6.263 RESID 43 (I): CB 38.440 38.440 35.012 3.428 RESID 43 (I): H 8.293 8.293 7.405 0.888 RESID 44 (P): HA 4.461 4.461 4.395 0.066 RESID 44 (P): C 176.465 176.465 178.566 -2.101 RESID 44 (P): CA 65.358 65.358 65.223 0.135 RESID 44 (P): CB 30.441 30.441 31.139 -0.698 RESID 45 (K): N 116.236 116.236 117.742 -1.506 RESID 45 (K): HA 4.128 4.128 4.057 0.071 RESID 45 (K): C 181.467 181.467 178.180 3.287 RESID 45 (K): CA 59.712 59.712 59.065 0.647 RESID 45 (K): CB 33.281 33.281 32.331 0.950 RESID 45 (K): H 7.270 7.270 7.534 -0.264 RESID 46 (S): N 116.059 116.059 115.545 0.514 RESID 46 (S): HA 4.080 4.080 4.338 -0.258 RESID 46 (S): C 177.432 177.432 176.820 0.612 RESID 46 (S): CA 63.202 63.202 60.778 2.424 RESID 46 (S): CB 62.118 62.118 62.927 -0.809 RESID 46 (S): H 8.293 8.293 7.449 0.844 RESID 47 (A): N 126.579 126.579 124.241 2.338 RESID 47 (A): HA 4.128 4.128 4.239 -0.111 RESID 47 (A): C 181.528 181.528 178.056 3.472 RESID 47 (A): CA 55.704 55.704 54.471 1.233 RESID 47 (A): CB 18.326 18.326 18.221 0.105 RESID 47 (A): H 6.990 6.990 7.825 -0.835 RESID 48 (E): N 117.980 117.980 117.377 0.603 RESID 48 (E): HA 4.062 4.062 3.100 0.962 RESID 48 (E): C 180.822 180.822 177.404 3.418 RESID 48 (E): CA 59.100 59.100 57.576 1.524 RESID 48 (E): CB 29.770 29.770 29.329 0.441 RESID 48 (E): H 7.863 7.863 7.299 0.564 RESID 49 (F): N 122.179 122.179 117.347 4.832 RESID 49 (F): HA 4.117 4.117 4.173 -0.056 RESID 49 (F): C 179.580 179.580 176.780 2.800 RESID 49 (F): CA 57.813 57.813 60.374 -2.561 RESID 49 (F): CB 41.695 41.695 39.127 2.568 RESID 49 (F): H 8.341 8.341 7.680 0.661 RESID 50 (I): N 117.469 117.469 117.474 -0.005 RESID 50 (I): HA 3.533 3.533 3.988 -0.455 RESID 50 (I): C 179.698 179.698 176.256 3.442 RESID 50 (I): CA 62.884 62.884 62.136 0.748 RESID 50 (I): CB 36.669 36.669 37.931 -1.262 RESID 50 (I): H 8.322 8.322 7.261 1.061 RESID 51 (Q): N 117.190 117.190 117.760 -0.570 RESID 51 (Q): HA 4.261 4.261 4.521 -0.260 RESID 51 (Q): C 182.627 182.627 175.785 6.842 RESID 51 (Q): CA 58.862 58.862 54.785 4.077 RESID 51 (Q): CB 28.451 28.451 31.133 -2.682 RESID 51 (Q): H 7.887 7.887 7.711 0.176 RESID 52 (S): N 117.670 117.670 119.984 -2.314 RESID 52 (S): HA 4.137 4.137 4.222 -0.085 RESID 52 (S): CA 61.401 61.401 61.054 0.347 RESID 52 (S): CB 62.615 62.615 63.335 -0.720 RESID 52 (S): H 8.556 8.556 8.771 -0.215 RESID 53 (K): N 119.008 119.008 119.770 -0.762 RESID 53 (K): HA 4.170 4.170 4.368 -0.198 RESID 53 (K): C 177.911 177.911 175.354 2.557 RESID 53 (K): CA 54.662 54.662 55.905 -1.243 RESID 53 (K): CB 32.652 32.652 32.992 -0.340 RESID 53 (K): H 7.064 7.064 7.809 -0.745 RESID 54 (G): N 105.188 105.188 112.501 -7.313 RESID 54 (G): C 175.528 175.528 173.636 1.892 RESID 54 (G): CA 45.118 45.118 45.548 -0.430 RESID 54 (G): H 7.548 7.548 8.530 -0.982 RESID 55 (H): N 118.294 118.294 122.081 -3.787 RESID 55 (H): HA 4.947 4.947 4.673 0.274 RESID 55 (H): C 175.240 175.240 174.186 1.054 RESID 55 (H): CA 54.847 54.847 55.482 -0.635 RESID 55 (H): CB 31.315 31.315 29.164 2.151 RESID 55 (H): H 6.998 6.998 8.106 -1.108 RESID 56 (E): N 118.205 118.205 125.712 -7.507 RESID 56 (E): HA 4.666 4.666 4.476 0.190 RESID 56 (E): C 176.766 176.766 174.784 1.982 RESID 56 (E): CA 55.162 55.162 54.896 0.266 RESID 56 (E): CB 33.110 33.110 32.539 0.571 RESID 56 (E): H 8.509 8.509 8.054 0.455 RESID 57 (L): N 127.769 127.769 127.241 0.528 RESID 57 (L): HA 4.786 4.786 4.832 -0.046 RESID 57 (L): C 177.854 177.854 177.780 0.074 RESID 57 (L): CA 53.780 53.780 53.668 0.112 RESID 57 (L): CB 42.676 42.676 40.408 2.268 RESID 57 (L): H 8.978 8.978 8.854 0.124 RESID 58 (L): N 128.364 128.364 125.454 2.910 RESID 58 (L): HA 4.402 4.402 4.050 0.352 RESID 58 (L): C 179.469 179.469 177.536 1.933 RESID 58 (L): CA 56.534 56.534 57.598 -1.064 RESID 58 (L): CB 42.371 42.371 42.650 -0.279 RESID 58 (L): H 9.128 9.128 7.924 1.204 RESID 59 (N): N 113.622 113.622 115.717 -2.095 RESID 59 (N): HA 4.918 4.918 4.878 0.040 RESID 59 (N): C 175.560 175.560 174.342 1.218 RESID 59 (N): CA 52.389 52.389 52.168 0.221 RESID 59 (N): CB 41.887 41.887 39.181 2.706 RESID 59 (N): H 7.574 7.574 7.900 -0.326 RESID 60 (S): N 118.134 118.134 120.455 -2.321 RESID 60 (S): HA 4.045 4.045 4.280 -0.235 RESID 60 (S): CA 56.925 56.925 58.853 -1.928 RESID 60 (S): CB 63.649 63.649 64.008 -0.359 RESID 60 (S): H 8.436 8.436 8.535 -0.099 RESID 61 (L): N 128.266 128.266 121.539 6.727 RESID 61 (L): HA 4.219 4.219 4.603 -0.384 RESID 61 (L): CA 55.106 55.106 55.902 -0.796 RESID 61 (L): CB 44.577 44.577 42.216 2.361 RESID 61 (L): H 8.725 8.725 8.275 0.450 RESID 62 (R): N 122.383 122.383 124.656 -2.273 RESID 62 (R): HA 4.312 4.312 4.352 -0.040 RESID 62 (R): C 176.560 176.560 175.497 1.063 RESID 62 (R): CA 57.290 57.290 54.822 2.468 RESID 62 (R): CB 30.828 30.828 27.878 2.950 RESID 62 (R): H 7.303 7.303 8.809 -1.506 RESID 63 (F): N 120.560 120.560 120.590 -0.030 RESID 63 (F): HA 4.613 4.613 4.260 0.353 RESID 63 (F): CA 61.377 61.377 57.117 4.260 RESID 63 (F): CB 39.908 39.908 38.615 1.293 RESID 63 (F): H 8.321 8.321 7.971 0.350 RESID 64 (N): N 117.616 117.616 114.804 2.812 RESID 64 (N): HA 4.377 4.377 3.955 0.422 RESID 64 (N): C 176.642 176.642 173.727 2.915 RESID 64 (N): CA 53.465 53.465 53.556 -0.091 RESID 64 (N): CB 37.450 37.450 37.143 0.307 RESID 64 (N): H 8.101 8.101 8.306 -0.205 RESID 65 (Q): N 115.548 115.548 117.391 -1.843 RESID 65 (Q): HA 4.275 4.275 4.400 -0.125 RESID 65 (Q): C 178.411 178.411 174.578 3.833 RESID 65 (Q): CA 59.127 59.127 54.630 4.497 RESID 65 (Q): CB 28.650 28.650 31.147 -2.497 RESID 65 (Q): H 8.330 8.330 7.518 0.812 RESID 66 (A): N 120.802 120.802 123.017 -2.215 RESID 66 (A): HA 4.652 4.652 4.264 0.388 RESID 66 (A): C 178.893 178.893 176.939 1.954 RESID 66 (A): CA 52.751 52.751 52.181 0.570 RESID 66 (A): CB 21.705 21.705 19.451 2.254 RESID 66 (A): H 8.346 8.346 8.277 0.069 RESID 67 (D): N 118.909 118.909 118.428 0.481 RESID 67 (D): HA 4.612 4.612 4.342 0.270 RESID 67 (D): C 175.639 175.639 175.438 0.201 RESID 67 (D): CA 54.726 54.726 54.913 -0.187 RESID 67 (D): CB 45.152 45.152 40.710 4.442 RESID 67 (D): H 8.117 8.117 8.224 -0.107 RESID 68 (W): HA 4.477 4.477 4.819 -0.342 RESID 68 (W): CA 56.253 56.253 56.203 0.050 RESID 68 (W): CB 33.719 33.719 33.587 0.132 RESID 68 (W): H 8.310 8.310 7.893 0.417 RESID 69 (T): N 114.495 114.495 112.707 1.788 RESID 69 (T): HA 5.605 5.605 4.803 0.802 RESID 69 (T): C 176.005 176.005 173.176 2.829 RESID 69 (T): CA 58.855 58.855 60.359 -1.504 RESID 69 (T): CB 72.755 72.755 70.649 2.106 RESID 69 (T): H 7.985 7.985 7.978 0.007 RESID 70 (I): N 114.448 114.448 127.398 -12.950 RESID 70 (I): HA 5.384 5.384 4.621 0.763 RESID 70 (I): C 175.751 175.751 174.070 1.681 RESID 70 (I): CA 59.637 59.637 58.827 0.810 RESID 70 (I): CB 41.689 41.689 41.479 0.210 RESID 70 (I): H 8.807 8.807 8.231 0.576 RESID 71 (V): N 124.084 124.084 126.775 -2.691 RESID 71 (V): HA 5.012 5.012 4.585 0.427 RESID 71 (V): C 177.625 177.625 174.610 3.015 RESID 71 (V): CA 61.647 61.647 60.849 0.798 RESID 71 (V): CB 32.482 32.482 32.175 0.307 RESID 71 (V): H 8.500 8.500 8.408 0.092 RESID 72 (V): N 127.753 127.753 125.041 2.712 RESID 72 (V): HA 5.147 5.147 4.607 0.540 RESID 72 (V): C 175.444 175.444 175.223 0.221 RESID 72 (V): CA 60.252 60.252 60.471 -0.219 RESID 72 (V): CB 37.425 37.425 33.661 3.764 RESID 72 (V): H 9.280 9.280 8.258 1.022 RESID 73 (R): N 125.839 125.839 126.796 -0.957 RESID 73 (R): HA 5.458 5.458 5.178 0.280 RESID 73 (R): C 177.981 177.981 176.313 1.668 RESID 73 (R): CA 53.788 53.788 54.155 -0.367 RESID 73 (R): CB 33.855 33.855 31.197 2.658 RESID 73 (R): H 9.194 9.194 8.683 0.511 RESID 74 (K): N 129.522 129.522 125.376 4.146 RESID 74 (K): HA 4.323 4.323 4.180 0.143 RESID 74 (K): C 178.340 178.340 176.566 1.774 RESID 74 (K): CA 55.983 55.983 57.203 -1.220 RESID 74 (K): CB 33.103 33.103 33.378 -0.275 RESID 74 (K): H 10.930 10.930 8.413 2.517 RESID 75 (K): N 131.817 131.817 119.493 12.324 RESID 75 (K): HA 4.489 4.489 4.475 0.014 RESID 75 (K): CA 55.927 55.927 56.711 -0.784 RESID 75 (K): CB 29.730 29.730 33.461 -3.731 RESID 75 (K): H 10.873 10.873 8.534 2.339 N HA C CA CB H RESID 3 (R): 2.904 0.048 2.533 -1.155 0.006 -0.001 RESID 4 (F): 3.110 -0.082 2.058 -0.328 -0.631 -0.515 RESID 5 (D): -5.293 -0.526 1.737 -0.781 0.105 0.451 RESID 6 (L): -1.557 -0.130 ----- 0.587 1.161 -0.613 RESID 7 (R): -0.401 0.096 2.270 -4.065 0.786 0.344 RESID 8 (P): ----- 0.032 2.487 1.978 -0.097 ----- RESID 9 (L): -5.546 -0.160 2.656 0.520 -2.453 -0.019 RESID 10 (K): -2.071 -0.626 2.972 3.070 -0.293 -0.097 RESID 11 (A): 1.130 0.146 0.603 0.133 0.544 -0.035 RESID 12 (G): -1.448 ----- 3.151 1.429 ----- -0.871 RESID 13 (I): -0.587 -0.064 0.572 -1.824 -1.428 0.925 RESID 14 (F): -1.122 -0.894 2.729 2.449 -0.569 -0.226 RESID 15 (E): 1.712 0.860 3.982 2.529 -0.505 0.253 RESID 16 (R): 2.905 0.366 0.595 -2.000 -0.471 0.618 RESID 17 (L): -0.690 -0.435 1.275 2.076 1.478 -0.205 RESID 18 (E): -2.925 0.543 1.471 0.480 0.311 0.048 RESID 19 (E): 0.473 0.029 2.251 1.248 0.761 0.449 RESID 20 (L): -0.906 -0.204 3.046 0.215 -0.025 0.964 RESID 21 (I): 0.122 -0.128 4.747 3.309 0.475 0.731 RESID 22 (E): -4.066 -0.043 1.730 -0.122 0.811 0.437 RESID 23 (K): -3.946 0.366 1.628 -1.349 2.357 1.262 RESID 24 (E): -2.828 0.591 0.084 -1.169 0.453 0.525 RESID 25 (M): -3.009 0.510 0.607 0.072 5.143 -0.555 RESID 26 (Q): 0.342 0.033 -0.360 -3.090 -0.381 0.649 RESID 27 (P): ----- -0.454 1.625 -0.014 -0.745 ----- RESID 28 (N): 5.612 -0.669 5.353 2.785 -1.228 0.296 RESID 29 (E): 3.567 -0.281 1.462 2.248 -2.071 0.636 RESID 30 (V): 2.726 0.566 2.182 0.004 -0.650 -0.364 RESID 31 (A): -3.132 -0.047 0.123 1.469 3.384 0.811 RESID 32 (I): -7.641 0.686 1.525 -1.184 2.569 0.262 RESID 33 (F): -4.213 -0.128 0.815 1.361 2.279 0.549 RESID 34 (M): -5.643 0.070 2.366 -1.778 1.689 -0.376 RESID 35 (F): -4.644 -0.472 1.319 0.528 0.446 0.107 RESID 36 (E): -2.259 0.533 4.321 1.160 0.430 0.515 RESID 37 (V): 5.542 -0.035 1.086 4.854 ----- 1.596 RESID 38 (G): 1.428 ----- 0.601 -0.002 ----- 0.493 RESID 39 (D): -0.657 0.816 1.047 1.167 -4.154 0.035 RESID 40 (F): 4.563 0.068 ----- -2.972 -3.122 0.873 RESID 41 (S): 5.365 0.214 -1.189 -1.122 0.843 0.130 RESID 42 (N): -0.449 0.244 ----- -0.773 -0.081 0.096 RESID 43 (I): 0.400 0.367 ----- -6.263 3.428 0.888 RESID 44 (P): ----- 0.066 -2.101 0.135 -0.698 ----- RESID 45 (K): -1.506 0.071 3.287 0.647 0.950 -0.264 RESID 46 (S): 0.514 -0.258 0.612 2.424 -0.809 0.844 RESID 47 (A): 2.338 -0.111 3.472 1.233 0.105 -0.835 RESID 48 (E): 0.603 0.962 3.418 1.524 0.441 0.564 RESID 49 (F): 4.832 -0.056 2.800 -2.561 2.568 0.661 RESID 50 (I): -0.005 -0.455 3.442 0.748 -1.262 1.061 RESID 51 (Q): -0.570 -0.260 6.842 4.077 -2.682 0.176 RESID 52 (S): -2.314 -0.085 ----- 0.347 -0.720 -0.215 RESID 53 (K): -0.762 -0.198 2.557 -1.243 -0.340 -0.745 RESID 54 (G): -7.313 ----- 1.892 -0.430 ----- -0.982 RESID 55 (H): -3.787 0.274 1.054 -0.635 2.151 -1.108 RESID 56 (E): -7.507 0.190 1.982 0.266 0.571 0.455 RESID 57 (L): 0.528 -0.046 0.074 0.112 2.268 0.124 RESID 58 (L): 2.910 0.352 1.933 -1.064 -0.279 1.204 RESID 59 (N): -2.095 0.040 1.218 0.221 2.706 -0.326 RESID 60 (S): -2.321 -0.235 ----- -1.928 -0.359 -0.099 RESID 61 (L): 6.727 -0.384 ----- -0.796 2.361 0.450 RESID 62 (R): -2.273 -0.040 1.063 2.468 2.950 -1.506 RESID 63 (F): -0.030 0.353 ----- 4.260 1.293 0.350 RESID 64 (N): 2.812 0.422 2.915 -0.091 0.307 -0.205 RESID 65 (Q): -1.843 -0.125 3.833 4.497 -2.497 0.812 RESID 66 (A): -2.215 0.388 1.954 0.570 2.254 0.069 RESID 67 (D): 0.481 0.270 0.201 -0.187 4.442 -0.107 RESID 68 (W): ----- -0.342 ----- 0.050 0.132 0.417 RESID 69 (T): 1.788 0.802 2.829 -1.504 2.106 0.007 RESID 70 (I): -12.950 0.763 1.681 0.810 0.210 0.576 RESID 71 (V): -2.691 0.427 3.015 0.798 0.307 0.092 RESID 72 (V): 2.712 0.540 0.221 -0.219 3.764 1.022 RESID 73 (R): -0.957 0.280 1.668 -0.367 2.658 0.511 RESID 74 (K): 4.146 0.143 1.774 -1.220 -0.275 2.517 RESID 75 (K): 12.324 0.014 ----- -0.784 -3.731 2.339 DATA CS_STAT_INFO N RMS: 3.943 ppm Count: 70 Average Difference: 0.353 +/- 3.956 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 76 Average Difference: -0.079 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 2.417 ppm Count: 64 Average Difference: -1.902 +/- 1.503 ppm DATA CS_STAT_INFO CA RMS: 1.936 ppm Count: 74 Average Difference: -0.264 +/- 1.931 ppm DATA CS_STAT_INFO CB RMS: 1.868 ppm Count: 70 Average Difference: -0.463 +/- 1.822 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 71 Average Difference: -0.277 +/- 0.698 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 127.399 127.399 121.289 6.110 RESID 2 (K): HA 3.954 3.954 4.736 -0.782 RESID 2 (K): C 175.826 175.826 175.033 0.793 RESID 2 (K): CA 57.475 57.475 55.869 1.606 RESID 2 (K): CB 34.009 34.009 33.209 0.800 RESID 2 (K): H 9.167 9.167 8.490 0.677 RESID 3 (R): N 121.207 121.207 118.469 2.738 RESID 3 (R): HA 4.797 4.797 4.839 -0.042 RESID 3 (R): C 176.719 176.719 174.243 2.476 RESID 3 (R): CA 54.082 54.082 55.257 -1.175 RESID 3 (R): CB 32.816 32.816 32.748 0.068 RESID 3 (R): H 7.705 7.705 7.720 -0.015 RESID 4 (F): N 124.380 124.380 121.011 3.369 RESID 4 (F): HA 4.729 4.729 4.808 -0.079 RESID 4 (F): C 176.180 176.180 174.063 2.117 RESID 4 (F): CA 56.584 56.584 57.198 -0.614 RESID 4 (F): CB 41.758 41.758 42.582 -0.824 RESID 4 (F): H 8.913 8.913 9.458 -0.545 RESID 5 (D): N 123.331 123.331 128.447 -5.116 RESID 5 (D): HA 4.390 4.390 4.902 -0.512 RESID 5 (D): C 177.524 177.524 175.326 2.198 RESID 5 (D): CA 53.344 53.344 54.438 -1.094 RESID 5 (D): CB 41.043 41.043 41.444 -0.401 RESID 5 (D): H 9.113 9.113 8.621 0.492 RESID 6 (L): N 122.540 122.540 124.870 -2.330 RESID 6 (L): HA 4.304 4.304 4.573 -0.269 RESID 6 (L): CA 55.260 55.260 53.648 1.612 RESID 6 (L): CB 42.680 42.680 41.686 0.994 RESID 6 (L): H 8.305 8.305 8.308 -0.003 RESID 7 (R): N 121.715 121.715 122.341 -0.626 RESID 7 (R): HA 4.156 4.156 4.073 0.083 RESID 7 (R): C 177.664 177.664 175.372 2.292 RESID 7 (R): CA 56.463 56.463 60.903 -4.440 RESID 7 (R): CB 29.315 29.315 28.779 0.537 RESID 7 (R): H 8.293 8.293 7.737 0.556 RESID 8 (P): HA 4.365 4.365 4.324 0.041 RESID 8 (P): C 178.886 178.886 176.510 2.376 RESID 8 (P): CA 65.193 65.193 63.174 2.019 RESID 8 (P): CB 31.566 31.566 31.685 -0.119 RESID 9 (L): N 114.107 114.107 121.616 -7.509 RESID 9 (L): HA 4.175 4.175 4.334 -0.159 RESID 9 (L): C 178.897 178.897 176.313 2.584 RESID 9 (L): CA 54.878 54.878 54.875 0.003 RESID 9 (L): CB 41.222 41.222 43.614 -2.393 RESID 9 (L): H 7.310 7.310 7.242 0.068 RESID 10 (K): N 116.563 116.563 123.049 -6.486 RESID 10 (K): HA 3.823 3.823 4.268 -0.445 RESID 10 (K): C 178.805 178.805 175.646 3.159 RESID 10 (K): CA 57.693 57.693 55.379 2.314 RESID 10 (K): CB 34.124 34.124 33.593 0.531 RESID 10 (K): H 8.132 8.132 8.132 0.000 RESID 11 (A): N 124.134 124.134 122.670 1.464 RESID 11 (A): HA 4.399 4.399 3.886 0.513 RESID 11 (A): C 178.877 178.877 178.679 0.198 RESID 11 (A): CA 53.292 53.292 52.953 0.339 RESID 11 (A): CB 19.310 19.310 18.290 1.020 RESID 11 (A): H 8.239 8.239 8.310 -0.071 RESID 12 (G): N 108.661 108.661 111.129 -2.468 RESID 12 (G): C 178.614 178.614 174.533 4.081 RESID 12 (G): CA 47.640 47.640 45.590 2.050 RESID 12 (G): H 8.186 8.186 8.872 -0.686 RESID 13 (I): N 123.465 123.465 122.008 1.457 RESID 13 (I): HA 4.150 4.150 4.349 -0.199 RESID 13 (I): C 177.234 177.234 177.217 0.017 RESID 13 (I): CA 60.500 60.500 62.070 -1.570 RESID 13 (I): CB 36.970 36.970 39.058 -2.088 RESID 13 (I): H 8.309 8.309 7.428 0.881 RESID 14 (F): N 119.560 119.560 120.151 -0.591 RESID 14 (F): HA 3.354 3.354 4.163 -0.809 RESID 14 (F): C 179.301 179.301 176.734 2.567 RESID 14 (F): CA 63.883 63.883 61.147 2.736 RESID 14 (F): CB 37.608 37.608 37.895 -0.287 RESID 14 (F): H 7.801 7.801 8.017 -0.216 RESID 15 (E): N 121.567 121.567 119.259 2.308 RESID 15 (E): HA 4.260 4.260 3.467 0.793 RESID 15 (E): C 181.428 181.428 177.347 4.081 RESID 15 (E): CA 60.579 60.579 57.781 2.798 RESID 15 (E): CB 28.158 28.158 28.863 -0.705 RESID 15 (E): H 8.331 8.331 8.241 0.090 RESID 16 (R): N 121.602 121.602 119.356 2.246 RESID 16 (R): HA 4.104 4.104 3.838 0.266 RESID 16 (R): C 179.418 179.418 178.900 0.518 RESID 16 (R): CA 56.877 56.877 58.347 -1.470 RESID 16 (R): CB 29.397 29.397 30.241 -0.844 RESID 16 (R): H 8.240 8.240 7.333 0.907 RESID 17 (L): N 119.769 119.769 119.439 0.330 RESID 17 (L): HA 3.619 3.619 4.126 -0.507 RESID 17 (L): C 179.136 179.136 177.930 1.206 RESID 17 (L): CA 59.104 59.104 56.393 2.711 RESID 17 (L): CB 42.770 42.770 41.508 1.262 RESID 17 (L): H 8.134 8.134 8.513 -0.379 RESID 18 (E): N 115.547 115.547 118.409 -2.862 RESID 18 (E): HA 3.889 3.889 3.350 0.539 RESID 18 (E): C 179.643 179.643 178.116 1.527 RESID 18 (E): CA 59.929 59.929 59.512 0.417 RESID 18 (E): CB 29.170 29.170 28.902 0.268 RESID 18 (E): H 7.674 7.674 7.668 0.006 RESID 19 (E): N 119.211 119.211 118.759 0.452 RESID 19 (E): HA 4.047 4.047 4.025 0.022 RESID 19 (E): C 180.374 180.374 178.034 2.340 RESID 19 (E): CA 59.441 59.441 58.270 1.171 RESID 19 (E): CB 30.269 30.269 29.459 0.810 RESID 19 (E): H 7.782 7.782 7.387 0.395 RESID 20 (L): N 119.264 119.264 120.218 -0.954 RESID 20 (L): HA 3.761 3.761 3.949 -0.188 RESID 20 (L): C 181.666 181.666 178.828 2.838 RESID 20 (L): CA 57.862 57.862 57.771 0.091 RESID 20 (L): CB 42.111 42.111 42.014 0.097 RESID 20 (L): H 8.507 8.507 7.119 1.388 RESID 21 (I): N 117.879 117.879 117.663 0.216 RESID 21 (I): HA 3.697 3.697 3.823 -0.126 RESID 21 (I): C 181.696 181.696 176.948 4.748 RESID 21 (I): CA 65.174 65.174 61.826 3.348 RESID 21 (I): CB 38.420 38.420 37.854 0.566 RESID 21 (I): H 7.750 7.750 7.068 0.682 RESID 22 (E): N 116.656 116.656 119.628 -2.972 RESID 22 (E): HA 3.891 3.891 3.934 -0.043 RESID 22 (E): C 180.424 180.424 177.757 2.667 RESID 22 (E): CA 59.864 59.864 59.480 0.383 RESID 22 (E): CB 30.047 30.047 29.343 0.704 RESID 22 (E): H 8.203 8.203 7.509 0.694 RESID 23 (K): N 113.426 113.426 116.784 -3.358 RESID 23 (K): HA 4.392 4.392 4.099 0.293 RESID 23 (K): C 180.639 180.639 177.753 2.886 RESID 23 (K): CA 57.952 57.952 58.549 -0.597 RESID 23 (K): CB 34.655 34.655 32.464 2.192 RESID 23 (K): H 8.713 8.713 7.365 1.348 RESID 24 (E): N 115.943 115.943 117.369 -1.426 RESID 24 (E): HA 4.730 4.730 4.177 0.553 RESID 24 (E): C 177.407 177.407 177.359 0.048 RESID 24 (E): CA 56.241 56.241 57.205 -0.964 RESID 24 (E): CB 30.664 30.664 30.375 0.289 RESID 24 (E): H 8.225 8.225 7.714 0.511 RESID 25 (M): N 115.075 115.075 118.495 -3.420 RESID 25 (M): HA 4.832 4.832 4.287 0.545 RESID 25 (M): C 177.286 177.286 176.216 1.070 RESID 25 (M): CA 55.022 55.022 55.202 -0.180 RESID 25 (M): CB 37.416 37.416 32.292 5.124 RESID 25 (M): H 6.860 6.860 7.457 -0.597 RESID 26 (Q): N 122.801 122.801 121.757 1.044 RESID 26 (Q): HA 4.345 4.345 4.327 0.018 RESID 26 (Q): C 175.718 175.718 176.096 -0.378 RESID 26 (Q): CA 52.909 52.909 55.982 -3.073 RESID 26 (Q): CB 28.417 28.417 28.965 -0.548 RESID 26 (Q): H 9.264 9.264 8.359 0.905 RESID 27 (P): HA 3.915 3.915 4.364 -0.449 RESID 27 (P): C 177.450 177.450 175.749 1.701 RESID 27 (P): CA 64.908 64.908 64.863 0.045 RESID 27 (P): CB 31.265 31.265 32.110 -0.845 RESID 28 (N): N 118.995 118.995 113.966 5.029 RESID 28 (N): HA 4.475 4.475 5.250 -0.775 RESID 28 (N): C 179.421 179.421 174.178 5.243 RESID 28 (N): CA 55.368 55.368 52.383 2.985 RESID 28 (N): CB 38.967 38.967 39.641 -0.674 RESID 28 (N): H 8.458 8.458 8.178 0.280 RESID 29 (E): N 123.128 123.128 119.441 3.687 RESID 29 (E): HA 4.291 4.291 4.603 -0.312 RESID 29 (E): C 175.883 175.883 173.983 1.900 RESID 29 (E): CA 56.876 56.876 54.569 2.307 RESID 29 (E): CB 31.863 31.863 33.553 -1.690 RESID 29 (E): H 8.294 8.294 7.490 0.804 RESID 30 (V): N 123.635 123.635 120.292 3.343 RESID 30 (V): HA 5.293 5.293 4.714 0.579 RESID 30 (V): C 177.201 177.201 175.078 2.123 RESID 30 (V): CA 60.562 60.562 60.181 0.381 RESID 30 (V): CB 33.419 33.419 34.319 -0.900 RESID 30 (V): H 8.067 8.067 8.338 -0.271 RESID 31 (A): N 127.391 127.391 130.700 -3.309 RESID 31 (A): HA 4.919 4.919 4.959 -0.040 RESID 31 (A): C 176.179 176.179 176.085 0.094 RESID 31 (A): CA 51.470 51.470 49.929 1.541 RESID 31 (A): CB 24.772 24.772 20.908 3.864 RESID 31 (A): H 9.086 9.086 8.193 0.893 RESID 32 (I): N 118.468 118.468 125.824 -7.356 RESID 32 (I): HA 5.102 5.102 4.294 0.808 RESID 32 (I): C 176.300 176.300 174.773 1.527 RESID 32 (I): CA 59.604 59.604 60.843 -1.239 RESID 32 (I): CB 41.416 41.416 38.548 2.868 RESID 32 (I): H 8.175 8.175 8.058 0.117 RESID 33 (F): N 123.926 123.926 127.668 -3.742 RESID 33 (F): HA 5.407 5.407 5.508 -0.101 RESID 33 (F): C 176.695 176.695 175.894 0.801 RESID 33 (F): CA 56.627 56.627 55.179 1.448 RESID 33 (F): CB 41.583 41.583 39.590 1.993 RESID 33 (F): H 9.277 9.277 8.901 0.376 RESID 34 (M): N 120.519 120.519 125.412 -4.893 RESID 34 (M): HA 5.517 5.517 5.471 0.046 RESID 34 (M): C 177.123 177.123 174.971 2.152 RESID 34 (M): CA 53.515 53.515 55.462 -1.947 RESID 34 (M): CB 36.447 36.447 35.022 1.425 RESID 34 (M): H 8.606 8.606 8.821 -0.215 RESID 35 (F): N 118.119 118.119 121.779 -3.660 RESID 35 (F): HA 4.642 4.642 5.189 -0.547 RESID 35 (F): C 175.188 175.188 174.153 1.035 RESID 35 (F): CA 56.100 56.100 55.811 0.289 RESID 35 (F): CB 41.450 41.450 40.679 0.771 RESID 35 (F): H 8.832 8.832 8.736 0.096 RESID 36 (E): N 120.598 120.598 123.188 -2.590 RESID 36 (E): HA 4.890 4.890 4.258 0.632 RESID 36 (E): C 179.258 179.258 175.691 3.567 RESID 36 (E): CA 57.184 57.184 56.348 0.836 RESID 36 (E): CB 30.844 30.844 29.846 0.998 RESID 36 (E): H 9.421 9.421 8.857 0.564 RESID 37 (V): N 122.817 122.817 120.821 1.996 RESID 37 (V): HA 4.230 4.230 4.136 0.094 RESID 37 (V): C 176.550 176.550 176.889 -0.339 RESID 37 (V): CA 65.923 65.923 62.396 3.527 RESID 37 (V): H 9.005 9.005 7.613 1.392 RESID 38 (G): N 109.660 109.660 110.674 -1.014 RESID 38 (G): C 173.860 173.860 174.836 -0.976 RESID 38 (G): CA 44.560 44.560 45.612 -1.052 RESID 38 (G): H 8.440 8.440 8.567 -0.127 RESID 39 (D): N 119.440 119.440 122.882 -3.442 RESID 39 (D): HA 4.910 4.910 4.610 0.300 RESID 39 (D): C 177.550 177.550 176.095 1.455 RESID 39 (D): CA 54.420 54.420 54.294 0.126 RESID 39 (D): CB 37.150 37.150 39.453 -2.303 RESID 39 (D): H 8.330 8.330 8.401 -0.071 RESID 40 (F): N 123.361 123.361 121.513 1.848 RESID 40 (F): HA 4.620 4.620 4.464 0.156 RESID 40 (F): CA 56.250 56.250 58.548 -2.298 RESID 40 (F): CB 36.150 36.150 38.614 -2.464 RESID 40 (F): H 7.949 7.949 7.840 0.109 RESID 41 (S): N 121.483 121.483 115.456 6.027 RESID 41 (S): HA 4.492 4.492 3.895 0.597 RESID 41 (S): C 174.554 174.554 175.871 -1.317 RESID 41 (S): CA 59.660 59.660 59.513 0.147 RESID 41 (S): CB 63.220 63.220 62.607 0.613 RESID 41 (S): H 8.519 8.519 7.688 0.831 RESID 42 (N): N 118.920 118.920 118.566 0.354 RESID 42 (N): HA 4.910 4.910 4.629 0.281 RESID 42 (N): CA 53.490 53.490 54.598 -1.108 RESID 42 (N): CB 38.120 38.120 38.200 -0.080 RESID 42 (N): H 8.330 8.330 8.213 0.117 RESID 43 (I): N 121.540 121.540 121.209 0.331 RESID 43 (I): HA 4.180 4.180 3.850 0.330 RESID 43 (I): CA 60.110 60.110 66.176 -6.066 RESID 43 (I): CB 38.440 38.440 35.076 3.364 RESID 43 (I): H 8.293 8.293 7.091 1.202 RESID 44 (P): HA 4.461 4.461 4.341 0.120 RESID 44 (P): C 176.465 176.465 178.634 -2.169 RESID 44 (P): CA 65.358 65.358 65.150 0.208 RESID 44 (P): CB 30.441 30.441 31.207 -0.766 RESID 45 (K): N 116.236 116.236 118.573 -2.337 RESID 45 (K): HA 4.128 4.128 4.065 0.063 RESID 45 (K): C 181.467 181.467 178.428 3.039 RESID 45 (K): CA 59.712 59.712 58.916 0.796 RESID 45 (K): CB 33.281 33.281 32.245 1.036 RESID 45 (K): H 7.270 7.270 7.675 -0.405 RESID 46 (S): N 116.059 116.059 115.464 0.595 RESID 46 (S): HA 4.080 4.080 4.194 -0.114 RESID 46 (S): C 177.432 177.432 176.906 0.526 RESID 46 (S): CA 63.202 63.202 61.296 1.906 RESID 46 (S): CB 62.118 62.118 62.822 -0.704 RESID 46 (S): H 8.293 8.293 7.813 0.480 RESID 47 (A): N 126.579 126.579 124.176 2.403 RESID 47 (A): HA 4.128 4.128 4.338 -0.210 RESID 47 (A): C 181.528 181.528 178.100 3.428 RESID 47 (A): CA 55.704 55.704 54.452 1.252 RESID 47 (A): CB 18.326 18.326 18.244 0.083 RESID 47 (A): H 6.990 6.990 7.632 -0.642 RESID 48 (E): N 117.980 117.980 117.371 0.609 RESID 48 (E): HA 4.062 4.062 3.231 0.831 RESID 48 (E): C 180.822 180.822 177.636 3.186 RESID 48 (E): CA 59.100 59.100 57.491 1.609 RESID 48 (E): CB 29.770 29.770 29.364 0.406 RESID 48 (E): H 7.863 7.863 7.339 0.524 RESID 49 (F): N 122.179 122.179 117.434 4.745 RESID 49 (F): HA 4.117 4.117 4.178 -0.061 RESID 49 (F): C 179.580 179.580 176.718 2.862 RESID 49 (F): CA 57.813 57.813 60.391 -2.578 RESID 49 (F): CB 41.695 41.695 39.142 2.553 RESID 49 (F): H 8.341 8.341 7.677 0.664 RESID 50 (I): N 117.469 117.469 116.478 0.991 RESID 50 (I): HA 3.533 3.533 3.960 -0.427 RESID 50 (I): C 179.698 179.698 176.528 3.170 RESID 50 (I): CA 62.884 62.884 62.395 0.489 RESID 50 (I): CB 36.669 36.669 37.977 -1.308 RESID 50 (I): H 8.322 8.322 7.300 1.022 RESID 51 (Q): N 117.190 117.190 117.752 -0.562 RESID 51 (Q): HA 4.261 4.261 4.528 -0.267 RESID 51 (Q): C 182.627 182.627 176.470 6.157 RESID 51 (Q): CA 58.862 58.862 55.195 3.667 RESID 51 (Q): CB 28.451 28.451 32.240 -3.789 RESID 51 (Q): H 7.887 7.887 7.742 0.145 RESID 52 (S): N 117.670 117.670 121.703 -4.033 RESID 52 (S): HA 4.137 4.137 4.266 -0.129 RESID 52 (S): CA 61.401 61.401 61.393 0.008 RESID 52 (S): CB 62.615 62.615 63.219 -0.604 RESID 52 (S): H 8.556 8.556 8.869 -0.313 RESID 53 (K): N 119.008 119.008 120.162 -1.154 RESID 53 (K): HA 4.170 4.170 4.483 -0.313 RESID 53 (K): C 177.911 177.911 175.460 2.451 RESID 53 (K): CA 54.662 54.662 55.855 -1.193 RESID 53 (K): CB 32.652 32.652 32.499 0.153 RESID 53 (K): H 7.064 7.064 7.728 -0.664 RESID 54 (G): N 105.188 105.188 107.964 -2.776 RESID 54 (G): C 175.528 175.528 173.313 2.215 RESID 54 (G): CA 45.118 45.118 45.477 -0.359 RESID 54 (G): H 7.548 7.548 8.194 -0.646 RESID 55 (H): N 118.294 118.294 119.222 -0.928 RESID 55 (H): HA 4.947 4.947 5.058 -0.111 RESID 55 (H): C 175.240 175.240 173.764 1.476 RESID 55 (H): CA 54.847 54.847 53.638 1.209 RESID 55 (H): CB 31.315 31.315 30.177 1.137 RESID 55 (H): H 6.998 6.998 7.653 -0.655 RESID 56 (E): N 118.205 118.205 125.179 -6.974 RESID 56 (E): HA 4.666 4.666 4.486 0.180 RESID 56 (E): C 176.766 176.766 174.863 1.903 RESID 56 (E): CA 55.162 55.162 54.707 0.455 RESID 56 (E): CB 33.110 33.110 32.095 1.015 RESID 56 (E): H 8.509 8.509 8.140 0.369 RESID 57 (L): N 127.769 127.769 127.396 0.373 RESID 57 (L): HA 4.786 4.786 4.836 -0.050 RESID 57 (L): C 177.854 177.854 177.584 0.270 RESID 57 (L): CA 53.780 53.780 53.664 0.116 RESID 57 (L): CB 42.676 42.676 40.476 2.200 RESID 57 (L): H 8.978 8.978 8.849 0.129 RESID 58 (L): N 128.364 128.364 125.058 3.306 RESID 58 (L): HA 4.402 4.402 4.011 0.391 RESID 58 (L): C 179.469 179.469 177.294 2.175 RESID 58 (L): CA 56.534 56.534 57.697 -1.163 RESID 58 (L): CB 42.371 42.371 42.656 -0.285 RESID 58 (L): H 9.128 9.128 7.930 1.198 RESID 59 (N): N 113.622 113.622 114.726 -1.104 RESID 59 (N): HA 4.918 4.918 4.862 0.056 RESID 59 (N): C 175.560 175.560 174.364 1.196 RESID 59 (N): CA 52.389 52.389 52.364 0.025 RESID 59 (N): CB 41.887 41.887 40.422 1.465 RESID 59 (N): H 7.574 7.574 7.989 -0.415 RESID 60 (S): N 118.134 118.134 120.574 -2.440 RESID 60 (S): HA 4.045 4.045 4.334 -0.289 RESID 60 (S): CA 56.925 56.925 58.357 -1.432 RESID 60 (S): CB 63.649 63.649 64.199 -0.550 RESID 60 (S): H 8.436 8.436 8.552 -0.116 RESID 61 (L): N 128.266 128.266 120.216 8.050 RESID 61 (L): HA 4.219 4.219 4.788 -0.569 RESID 61 (L): CA 55.106 55.106 55.326 -0.220 RESID 61 (L): CB 44.577 44.577 42.609 1.968 RESID 61 (L): H 8.725 8.725 8.211 0.514 RESID 62 (R): N 122.383 122.383 124.258 -1.875 RESID 62 (R): HA 4.312 4.312 4.277 0.035 RESID 62 (R): C 176.560 176.560 176.072 0.488 RESID 62 (R): CA 57.290 57.290 54.239 3.051 RESID 62 (R): CB 30.828 30.828 27.712 3.116 RESID 62 (R): H 7.303 7.303 9.049 -1.746 RESID 63 (F): N 120.560 120.560 122.066 -1.506 RESID 63 (F): HA 4.613 4.613 4.401 0.212 RESID 63 (F): CA 61.377 61.377 58.705 2.672 RESID 63 (F): CB 39.908 39.908 38.707 1.201 RESID 63 (F): H 8.321 8.321 7.904 0.417 RESID 64 (N): N 117.616 117.616 116.866 0.750 RESID 64 (N): HA 4.377 4.377 3.896 0.481 RESID 64 (N): C 176.642 176.642 175.663 0.979 RESID 64 (N): CA 53.465 53.465 54.738 -1.273 RESID 64 (N): CB 37.450 37.450 37.984 -0.534 RESID 64 (N): H 8.101 8.101 7.849 0.252 RESID 65 (Q): N 115.548 115.548 117.968 -2.420 RESID 65 (Q): HA 4.275 4.275 4.391 -0.116 RESID 65 (Q): C 178.411 178.411 174.830 3.581 RESID 65 (Q): CA 59.127 59.127 54.661 4.466 RESID 65 (Q): CB 28.650 28.650 30.294 -1.645 RESID 65 (Q): H 8.330 8.330 7.164 1.166 RESID 66 (A): N 120.802 120.802 122.308 -1.506 RESID 66 (A): HA 4.652 4.652 4.230 0.422 RESID 66 (A): C 178.893 178.893 177.136 1.757 RESID 66 (A): CA 52.751 52.751 52.518 0.233 RESID 66 (A): CB 21.705 21.705 19.415 2.290 RESID 66 (A): H 8.346 8.346 8.280 0.066 RESID 67 (D): N 118.909 118.909 118.737 0.172 RESID 67 (D): HA 4.612 4.612 4.378 0.234 RESID 67 (D): C 175.639 175.639 175.490 0.149 RESID 67 (D): CA 54.726 54.726 54.730 -0.004 RESID 67 (D): CB 45.152 45.152 39.917 5.235 RESID 67 (D): H 8.117 8.117 8.276 -0.159 RESID 68 (W): HA 4.477 4.477 4.844 -0.367 RESID 68 (W): CA 56.253 56.253 55.662 0.591 RESID 68 (W): CB 33.719 33.719 33.401 0.318 RESID 68 (W): H 8.310 8.310 7.387 0.923 RESID 69 (T): N 114.495 114.495 110.757 3.738 RESID 69 (T): HA 5.605 5.605 4.872 0.733 RESID 69 (T): C 176.005 176.005 173.257 2.748 RESID 69 (T): CA 58.855 58.855 61.279 -2.424 RESID 69 (T): CB 72.755 72.755 70.773 1.982 RESID 69 (T): H 7.985 7.985 8.211 -0.226 RESID 70 (I): N 114.448 114.448 126.056 -11.608 RESID 70 (I): HA 5.384 5.384 4.716 0.668 RESID 70 (I): C 175.751 175.751 173.981 1.770 RESID 70 (I): CA 59.637 59.637 58.884 0.753 RESID 70 (I): CB 41.689 41.689 41.871 -0.182 RESID 70 (I): H 8.807 8.807 8.350 0.457 RESID 71 (V): N 124.084 124.084 126.616 -2.532 RESID 71 (V): HA 5.012 5.012 4.612 0.400 RESID 71 (V): C 177.625 177.625 174.583 3.042 RESID 71 (V): CA 61.647 61.647 60.650 0.997 RESID 71 (V): CB 32.482 32.482 32.482 -0.000 RESID 71 (V): H 8.500 8.500 8.492 0.008 RESID 72 (V): N 127.753 127.753 124.545 3.208 RESID 72 (V): HA 5.147 5.147 4.664 0.483 RESID 72 (V): C 175.444 175.444 175.192 0.252 RESID 72 (V): CA 60.252 60.252 60.470 -0.218 RESID 72 (V): CB 37.425 37.425 34.005 3.420 RESID 72 (V): H 9.280 9.280 8.320 0.960 RESID 73 (R): N 125.839 125.839 126.653 -0.814 RESID 73 (R): HA 5.458 5.458 5.246 0.212 RESID 73 (R): C 177.981 177.981 176.283 1.698 RESID 73 (R): CA 53.788 53.788 54.038 -0.250 RESID 73 (R): CB 33.855 33.855 30.941 2.914 RESID 73 (R): H 9.194 9.194 8.818 0.376 RESID 74 (K): N 129.522 129.522 126.280 3.242 RESID 74 (K): HA 4.323 4.323 4.612 -0.288 RESID 74 (K): C 178.340 178.340 176.590 1.750 RESID 74 (K): CA 55.983 55.983 57.605 -1.623 RESID 74 (K): CB 33.103 33.103 33.670 -0.567 RESID 74 (K): H 10.930 10.930 8.166 2.764 RESID 75 (K): N 131.817 131.817 118.519 13.298 RESID 75 (K): HA 4.489 4.489 4.649 -0.160 RESID 75 (K): CA 55.927 55.927 55.746 0.181 RESID 75 (K): CB 29.730 29.730 36.642 -6.912 RESID 75 (K): H 10.873 10.873 7.889 2.984 N HA C CA CB H RESID 3 (R): 2.738 -0.042 2.476 -1.175 0.068 -0.015 RESID 4 (F): 3.369 -0.079 2.117 -0.614 -0.824 -0.545 RESID 5 (D): -5.116 -0.512 2.198 -1.094 -0.401 0.492 RESID 6 (L): -2.330 -0.269 ----- 1.612 0.994 -0.003 RESID 7 (R): -0.626 0.083 2.292 -4.440 0.537 0.556 RESID 8 (P): ----- 0.041 2.376 2.019 -0.119 ----- RESID 9 (L): -7.509 -0.159 2.584 0.003 -2.393 0.068 RESID 10 (K): -6.486 -0.445 3.159 2.314 0.531 0.000 RESID 11 (A): 1.464 0.513 0.198 0.339 1.020 -0.071 RESID 12 (G): -2.468 ----- 4.081 2.050 ----- -0.686 RESID 13 (I): 1.457 -0.199 0.017 -1.570 -2.088 0.881 RESID 14 (F): -0.591 -0.809 2.567 2.736 -0.287 -0.216 RESID 15 (E): 2.308 0.793 4.081 2.798 -0.705 0.090 RESID 16 (R): 2.246 0.266 0.518 -1.470 -0.844 0.907 RESID 17 (L): 0.330 -0.507 1.206 2.711 1.262 -0.379 RESID 18 (E): -2.862 0.539 1.527 0.417 0.268 0.006 RESID 19 (E): 0.452 0.022 2.340 1.171 0.810 0.395 RESID 20 (L): -0.954 -0.188 2.838 0.091 0.097 1.388 RESID 21 (I): 0.216 -0.126 4.748 3.348 0.566 0.682 RESID 22 (E): -2.972 -0.043 2.667 0.383 0.704 0.694 RESID 23 (K): -3.358 0.293 2.886 -0.597 2.192 1.348 RESID 24 (E): -1.426 0.553 0.048 -0.964 0.289 0.511 RESID 25 (M): -3.420 0.545 1.070 -0.180 5.124 -0.597 RESID 26 (Q): 1.044 0.018 -0.378 -3.073 -0.548 0.905 RESID 27 (P): ----- -0.449 1.701 0.045 -0.845 ----- RESID 28 (N): 5.029 -0.775 5.243 2.985 -0.674 0.280 RESID 29 (E): 3.687 -0.312 1.900 2.307 -1.690 0.804 RESID 30 (V): 3.343 0.579 2.123 0.381 -0.900 -0.271 RESID 31 (A): -3.309 -0.040 0.094 1.541 3.864 0.893 RESID 32 (I): -7.356 0.808 1.527 -1.239 2.868 0.117 RESID 33 (F): -3.742 -0.101 0.801 1.448 1.993 0.376 RESID 34 (M): -4.893 0.046 2.152 -1.947 1.425 -0.215 RESID 35 (F): -3.660 -0.547 1.035 0.289 0.771 0.096 RESID 36 (E): -2.590 0.632 3.567 0.836 0.998 0.564 RESID 37 (V): 1.996 0.094 -0.339 3.527 ----- 1.392 RESID 38 (G): -1.014 ----- -0.976 -1.052 ----- -0.127 RESID 39 (D): -3.442 0.300 1.455 0.126 -2.303 -0.071 RESID 40 (F): 1.848 0.156 ----- -2.298 -2.464 0.109 RESID 41 (S): 6.027 0.597 -1.317 0.147 0.613 0.831 RESID 42 (N): 0.354 0.281 ----- -1.108 -0.080 0.117 RESID 43 (I): 0.331 0.330 ----- -6.066 3.364 1.202 RESID 44 (P): ----- 0.120 -2.169 0.208 -0.766 ----- RESID 45 (K): -2.337 0.063 3.039 0.796 1.036 -0.405 RESID 46 (S): 0.595 -0.114 0.526 1.906 -0.704 0.480 RESID 47 (A): 2.403 -0.210 3.428 1.252 0.083 -0.642 RESID 48 (E): 0.609 0.831 3.186 1.609 0.406 0.524 RESID 49 (F): 4.745 -0.061 2.862 -2.578 2.553 0.664 RESID 50 (I): 0.991 -0.427 3.170 0.489 -1.308 1.022 RESID 51 (Q): -0.562 -0.267 6.157 3.667 -3.789 0.145 RESID 52 (S): -4.033 -0.129 ----- 0.008 -0.604 -0.313 RESID 53 (K): -1.154 -0.313 2.451 -1.193 0.153 -0.664 RESID 54 (G): -2.776 ----- 2.215 -0.359 ----- -0.646 RESID 55 (H): -0.928 -0.111 1.476 1.209 1.137 -0.655 RESID 56 (E): -6.974 0.180 1.903 0.455 1.015 0.369 RESID 57 (L): 0.373 -0.050 0.270 0.116 2.200 0.129 RESID 58 (L): 3.306 0.391 2.175 -1.163 -0.285 1.198 RESID 59 (N): -1.104 0.056 1.196 0.025 1.465 -0.415 RESID 60 (S): -2.440 -0.289 ----- -1.432 -0.550 -0.116 RESID 61 (L): 8.050 -0.569 ----- -0.220 1.968 0.514 RESID 62 (R): -1.875 0.035 0.488 3.051 3.116 -1.746 RESID 63 (F): -1.506 0.212 ----- 2.672 1.201 0.417 RESID 64 (N): 0.750 0.481 0.979 -1.273 -0.534 0.252 RESID 65 (Q): -2.420 -0.116 3.581 4.466 -1.645 1.166 RESID 66 (A): -1.506 0.422 1.757 0.233 2.290 0.066 RESID 67 (D): 0.172 0.234 0.149 -0.004 5.235 -0.159 RESID 68 (W): ----- -0.367 ----- 0.591 0.318 0.923 RESID 69 (T): 3.738 0.733 2.748 -2.424 1.982 -0.226 RESID 70 (I): -11.608 0.668 1.770 0.753 -0.182 0.457 RESID 71 (V): -2.532 0.400 3.042 0.997 -0.000 0.008 RESID 72 (V): 3.208 0.483 0.252 -0.218 3.420 0.960 RESID 73 (R): -0.814 0.212 1.698 -0.250 2.914 0.376 RESID 74 (K): 3.242 -0.288 1.750 -1.623 -0.567 2.764 RESID 75 (K): 13.298 -0.160 ----- 0.181 -6.912 2.984 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 70 Average Difference: 0.355 +/- 3.873 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 76 Average Difference: -0.032 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 2.383 ppm Count: 64 Average Difference: -1.836 +/- 1.532 ppm DATA CS_STAT_INFO CA RMS: 1.869 ppm Count: 74 Average Difference: -0.274 +/- 1.861 ppm DATA CS_STAT_INFO CB RMS: 1.952 ppm Count: 70 Average Difference: -0.409 +/- 1.922 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 71 Average Difference: -0.319 +/- 0.740 ppm