For BMRB entry 18165: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.140 -0.481 RESID 3 (N): CA 53.510 53.510 52.575 0.935 RESID 3 (N): CB 39.050 39.050 40.000 -0.950 RESID 4 (F): N 119.754 119.754 121.332 -1.578 RESID 4 (F): HA 4.560 4.560 4.528 0.032 RESID 4 (F): CA 57.986 57.986 58.632 -0.646 RESID 4 (F): CB 39.494 39.494 39.897 -0.403 RESID 4 (F): H 8.250 8.250 8.555 -0.305 RESID 5 (Q): N 121.417 121.417 121.139 0.278 RESID 5 (Q): HA 4.207 4.207 4.441 -0.234 RESID 5 (Q): CA 56.411 56.411 56.566 -0.155 RESID 5 (Q): CB 29.622 29.622 29.185 0.437 RESID 5 (Q): H 8.279 8.279 8.772 -0.493 RESID 6 (H): HA 4.596 4.596 4.556 0.040 RESID 6 (H): CA 56.535 56.535 56.697 -0.162 RESID 6 (H): CB 30.976 30.976 29.807 1.169 RESID 7 (I): N 121.869 121.869 111.961 9.908 RESID 7 (I): HA 4.129 4.129 4.673 -0.544 RESID 7 (I): CA 61.583 61.583 60.105 1.478 RESID 7 (I): CB 38.732 38.732 42.138 -3.406 RESID 7 (I): H 7.925 7.925 7.616 0.309 RESID 8 (G): N 112.522 112.522 108.302 4.220 RESID 8 (G): CA 45.530 45.530 45.594 -0.064 RESID 8 (G): H 8.536 8.536 8.855 -0.319 RESID 9 (H): N 119.940 119.940 119.134 0.806 RESID 9 (H): HA 4.718 4.718 4.361 0.357 RESID 9 (H): CA 56.736 56.736 57.443 -0.707 RESID 9 (H): CB 31.278 31.278 29.555 1.723 RESID 9 (H): H 8.296 8.296 8.575 -0.279 RESID 10 (V): N 123.124 123.124 120.798 2.326 RESID 10 (V): HA 4.183 4.183 3.936 0.247 RESID 10 (V): CA 62.819 62.819 62.364 0.455 RESID 10 (V): CB 33.138 33.138 32.044 1.095 RESID 10 (V): H 8.352 8.352 7.274 1.078 RESID 11 (G): N 111.709 111.709 117.575 -5.866 RESID 11 (G): CA 46.755 46.755 44.145 2.610 RESID 11 (G): H 8.551 8.551 8.596 -0.045 RESID 12 (W): N 124.308 124.308 126.577 -2.269 RESID 12 (W): HA 4.210 4.210 5.020 -0.810 RESID 12 (W): CA 57.890 57.890 55.634 2.256 RESID 12 (W): CB 31.341 31.341 31.832 -0.491 RESID 12 (W): H 7.827 7.827 7.886 -0.059 RESID 13 (D): N 129.079 129.079 123.582 5.497 RESID 13 (D): HA 4.333 4.333 4.209 0.124 RESID 13 (D): CA 50.190 50.190 50.685 -0.495 RESID 13 (D): CB 45.696 45.696 43.972 1.724 RESID 13 (D): H 6.916 6.916 7.106 -0.190 RESID 14 (P): HA 3.543 3.543 4.189 -0.646 RESID 14 (P): CA 63.745 63.745 63.950 -0.205 RESID 14 (P): CB 32.054 32.054 31.818 0.236 RESID 15 (N): N 113.293 113.293 116.029 -2.736 RESID 15 (N): HA 4.676 4.676 4.706 -0.030 RESID 15 (N): CA 54.799 54.799 55.038 -0.238 RESID 15 (N): CB 40.182 40.182 39.546 0.636 RESID 15 (N): H 8.460 8.460 8.257 0.203 RESID 16 (T): N 108.071 108.071 108.910 -0.839 RESID 16 (T): HA 4.404 4.404 4.472 -0.068 RESID 16 (T): CA 61.460 61.460 61.537 -0.077 RESID 16 (T): CB 69.888 69.888 70.932 -1.044 RESID 16 (T): H 7.713 7.713 7.169 0.544 RESID 17 (G): N 110.601 110.601 109.730 0.871 RESID 17 (G): CA 45.609 45.609 44.233 1.376 RESID 17 (G): H 7.915 7.915 7.265 0.650 RESID 18 (F): N 121.088 121.088 120.745 0.343 RESID 18 (F): HA 4.689 4.689 4.692 -0.003 RESID 18 (F): CA 60.189 60.189 60.222 -0.033 RESID 18 (F): CB 40.643 40.643 39.631 1.012 RESID 18 (F): H 8.655 8.655 8.735 -0.080 RESID 19 (D): N 119.354 119.354 126.045 -6.691 RESID 19 (D): HA 4.627 4.627 4.836 -0.209 RESID 19 (D): CA 52.862 52.862 53.826 -0.964 RESID 19 (D): CB 40.252 40.252 39.819 0.433 RESID 19 (D): H 8.312 8.312 9.063 -0.751 RESID 20 (L): N 125.509 125.509 122.345 3.164 RESID 20 (L): HA 4.102 4.102 4.034 0.068 RESID 20 (L): CA 56.988 56.988 58.184 -1.196 RESID 20 (L): CB 40.571 40.571 40.838 -0.267 RESID 20 (L): H 8.587 8.587 7.813 0.774 RESID 21 (N): N 115.731 115.731 117.047 -1.316 RESID 21 (N): HA 4.622 4.622 4.545 0.077 RESID 21 (N): CA 55.082 55.082 55.233 -0.151 RESID 21 (N): CB 38.806 38.806 38.220 0.586 RESID 21 (N): H 8.288 8.288 8.628 -0.340 RESID 22 (N): N 117.144 117.144 115.823 1.321 RESID 22 (N): HA 4.917 4.917 4.909 0.008 RESID 22 (N): CA 52.645 52.645 52.916 -0.272 RESID 22 (N): CB 40.144 40.144 40.442 -0.298 RESID 22 (N): H 7.441 7.441 8.080 -0.639 RESID 23 (L): N 122.074 122.074 122.936 -0.862 RESID 23 (L): HA 4.458 4.458 4.230 0.228 RESID 23 (L): CA 54.960 54.960 55.390 -0.430 RESID 23 (L): CB 43.681 43.681 42.716 0.965 RESID 23 (L): H 7.228 7.228 7.391 -0.163 RESID 24 (D): N 129.079 129.079 121.963 7.116 RESID 24 (D): HA 4.670 4.670 4.740 -0.070 RESID 24 (D): CA 53.367 53.367 53.485 -0.118 RESID 24 (D): CB 43.206 43.206 41.568 1.638 RESID 24 (D): H 8.835 8.835 8.495 0.340 RESID 25 (P): HA 4.170 4.170 4.336 -0.166 RESID 25 (P): CA 65.462 65.462 64.397 1.065 RESID 25 (P): CB 32.552 32.552 31.949 0.603 RESID 26 (E): N 117.892 117.892 116.658 1.234 RESID 26 (E): HA 4.207 4.207 4.269 -0.062 RESID 26 (E): CA 59.233 59.233 57.014 2.219 RESID 26 (E): CB 29.400 29.400 30.382 -0.982 RESID 26 (E): H 8.882 8.882 8.136 0.746 RESID 27 (L): N 119.616 119.616 121.634 -2.018 RESID 27 (L): HA 3.670 3.670 3.645 0.025 RESID 27 (L): CA 56.861 56.861 57.784 -0.923 RESID 27 (L): CB 41.014 41.014 41.371 -0.357 RESID 27 (L): H 7.433 7.433 7.487 -0.054 RESID 28 (K): N 118.343 118.343 118.674 -0.331 RESID 28 (K): HA 3.699 3.699 3.933 -0.234 RESID 28 (K): CA 59.894 59.894 59.122 0.772 RESID 28 (K): CB 32.160 32.160 31.188 0.972 RESID 28 (K): H 7.828 7.828 7.752 0.076 RESID 29 (N): N 115.568 115.568 118.850 -3.282 RESID 29 (N): HA 4.435 4.435 4.495 -0.060 RESID 29 (N): CA 56.306 56.306 55.372 0.934 RESID 29 (N): CB 38.274 38.274 38.031 0.243 RESID 29 (N): H 7.909 7.909 7.690 0.219 RESID 30 (L): N 122.071 122.071 121.021 1.050 RESID 30 (L): HA 4.024 4.024 3.985 0.039 RESID 30 (L): CA 58.413 58.413 57.994 0.419 RESID 30 (L): CB 41.134 41.134 41.714 -0.580 RESID 30 (L): H 7.498 7.498 7.895 -0.397 RESID 31 (F): N 118.487 118.487 117.609 0.878 RESID 31 (F): HA 4.377 4.377 4.027 0.350 RESID 31 (F): CA 57.992 57.992 59.621 -1.629 RESID 31 (F): CB 36.348 36.348 37.566 -1.218 RESID 31 (F): H 8.253 8.253 7.815 0.438 RESID 32 (D): N 120.175 120.175 117.891 2.284 RESID 32 (D): HA 4.485 4.485 4.440 0.045 RESID 32 (D): CA 57.722 57.722 56.244 1.478 RESID 32 (D): CB 40.526 40.526 41.294 -0.768 RESID 32 (D): H 8.687 8.687 8.201 0.486 RESID 33 (M): N 120.656 120.656 118.379 2.277 RESID 33 (M): HA 4.197 4.197 4.372 -0.175 RESID 33 (M): CA 59.128 59.128 57.835 1.293 RESID 33 (M): CB 33.069 33.069 33.241 -0.172 RESID 33 (M): H 8.416 8.416 7.595 0.821 RESID 34 (C): N 114.156 114.156 117.049 -2.893 RESID 34 (C): HA 4.463 4.463 4.216 0.247 RESID 34 (C): CA 61.223 61.223 59.951 1.272 RESID 34 (C): CB 29.171 29.171 29.151 0.020 RESID 34 (C): H 7.517 7.517 8.314 -0.797 RESID 35 (G): N 106.854 106.854 108.058 -1.204 RESID 35 (G): CA 46.611 46.611 44.625 1.986 RESID 35 (G): H 7.781 7.781 7.631 0.150 RESID 36 (I): N 121.036 121.036 122.019 -0.983 RESID 36 (I): HA 4.233 4.233 4.248 -0.015 RESID 36 (I): CA 60.634 60.634 62.578 -1.944 RESID 36 (I): CB 38.775 38.775 38.632 0.143 RESID 36 (I): H 7.726 7.726 7.743 -0.017 RESID 37 (S): N 124.416 124.416 118.689 5.727 RESID 37 (S): HA 4.610 4.610 4.698 -0.088 RESID 37 (S): CA 56.936 56.936 56.139 0.797 RESID 37 (S): CB 66.482 66.482 65.367 1.115 RESID 37 (S): H 8.773 8.773 8.210 0.563 RESID 38 (E): N 120.224 120.224 123.850 -3.626 RESID 38 (E): HA 3.830 3.830 4.019 -0.189 RESID 38 (E): CA 60.838 60.838 59.699 1.139 RESID 38 (E): CB 29.232 29.232 29.290 -0.058 RESID 38 (E): H 8.907 8.907 9.085 -0.178 RESID 39 (A): N 118.688 118.688 121.112 -2.424 RESID 39 (A): HA 4.034 4.034 4.112 -0.078 RESID 39 (A): CA 55.386 55.386 54.516 0.870 RESID 39 (A): CB 18.254 18.254 18.334 -0.080 RESID 39 (A): H 8.086 8.086 7.592 0.494 RESID 40 (Q): N 117.818 117.818 117.203 0.615 RESID 40 (Q): HA 3.981 3.981 4.094 -0.113 RESID 40 (Q): CA 59.875 59.875 57.845 2.030 RESID 40 (Q): CB 30.184 30.184 28.993 1.191 RESID 40 (Q): H 7.595 7.595 7.624 -0.029 RESID 41 (L): N 115.183 115.183 118.665 -3.482 RESID 41 (L): HA 4.028 4.028 4.255 -0.227 RESID 41 (L): CA 56.582 56.582 57.965 -1.383 RESID 41 (L): CB 42.352 42.352 41.231 1.121 RESID 41 (L): H 7.402 7.402 7.775 -0.373 RESID 42 (K): N 115.853 115.853 115.454 0.399 RESID 42 (K): HA 4.668 4.668 4.735 -0.067 RESID 42 (K): CA 55.062 55.062 54.938 0.124 RESID 42 (K): CB 32.042 32.042 32.457 -0.415 RESID 42 (K): H 7.399 7.399 7.482 -0.083 RESID 43 (D): N 121.181 121.181 121.204 -0.023 RESID 43 (D): HA 4.599 4.599 4.692 -0.093 RESID 43 (D): CA 54.371 54.371 53.430 0.941 RESID 43 (D): CB 43.719 43.719 41.583 2.136 RESID 43 (D): H 7.276 7.276 7.710 -0.434 RESID 44 (R): HA 3.771 3.771 4.292 -0.521 RESID 44 (R): CA 61.165 61.165 58.385 2.780 RESID 44 (R): CB 30.543 30.543 30.026 0.517 RESID 45 (E): N 117.751 117.751 115.823 1.928 RESID 45 (E): HA 4.273 4.273 4.520 -0.247 RESID 45 (E): CA 59.493 59.493 57.484 2.009 RESID 45 (E): CB 29.876 29.876 30.347 -0.471 RESID 45 (E): H 8.407 8.407 8.307 0.100 RESID 46 (T): N 116.994 116.994 115.045 1.949 RESID 46 (T): HA 3.841 3.841 4.536 -0.695 RESID 46 (T): CA 67.321 67.321 64.841 2.480 RESID 46 (T): CB 68.156 68.156 70.366 -2.210 RESID 46 (T): H 8.974 8.974 7.752 1.222 RESID 47 (S): N 116.278 116.278 119.100 -2.822 RESID 47 (S): HA 4.074 4.074 4.258 -0.184 RESID 47 (S): CA 63.423 63.423 62.366 1.057 RESID 47 (S): CB 62.888 62.888 63.138 -0.250 RESID 47 (S): H 8.708 8.708 8.485 0.223 RESID 48 (K): N 124.024 124.024 122.537 1.487 RESID 48 (K): HA 3.712 3.712 3.594 0.118 RESID 48 (K): CA 59.480 59.480 58.903 0.577 RESID 48 (K): CB 32.541 32.541 31.980 0.561 RESID 48 (K): H 7.240 7.240 7.744 -0.504 RESID 49 (V): N 118.732 118.732 119.117 -0.385 RESID 49 (V): HA 3.773 3.773 3.683 0.090 RESID 49 (V): CA 66.003 66.003 66.224 -0.221 RESID 49 (V): CB 31.694 31.694 31.751 -0.057 RESID 49 (V): H 7.175 7.175 7.440 -0.265 RESID 50 (I): N 119.959 119.959 119.833 0.126 RESID 50 (I): HA 3.470 3.470 3.668 -0.198 RESID 50 (I): CA 66.399 66.399 65.421 0.978 RESID 50 (I): CB 38.760 38.760 37.871 0.889 RESID 50 (I): H 7.641 7.641 7.900 -0.259 RESID 51 (Y): N 121.750 121.750 120.687 1.063 RESID 51 (Y): HA 3.769 3.769 4.096 -0.327 RESID 51 (Y): CA 62.919 62.919 60.650 2.269 RESID 51 (Y): CB 37.249 37.249 37.623 -0.374 RESID 51 (Y): H 8.987 8.987 8.487 0.500 RESID 52 (D): N 118.156 118.156 119.055 -0.899 RESID 52 (D): HA 4.104 4.104 3.878 0.226 RESID 52 (D): CA 57.434 57.434 57.314 0.120 RESID 52 (D): CB 40.679 40.679 40.518 0.161 RESID 52 (D): H 8.488 8.488 8.047 0.441 RESID 53 (F): N 118.287 118.287 118.859 -0.572 RESID 53 (F): HA 3.612 3.612 4.112 -0.500 RESID 53 (F): CA 61.888 61.888 61.064 0.824 RESID 53 (F): CB 38.478 38.478 39.389 -0.910 RESID 53 (F): H 7.294 7.294 7.505 -0.211 RESID 54 (I): N 121.343 121.343 119.204 2.139 RESID 54 (I): HA 3.286 3.286 3.224 0.062 RESID 54 (I): CA 64.047 64.047 65.219 -1.171 RESID 54 (I): CB 37.125 37.125 37.820 -0.695 RESID 54 (I): H 7.949 7.949 7.497 0.452 RESID 55 (E): N 120.391 120.391 116.467 3.924 RESID 55 (E): HA 3.747 3.747 3.730 0.017 RESID 55 (E): CA 59.405 59.405 58.058 1.347 RESID 55 (E): CB 29.718 29.718 29.373 0.345 RESID 55 (E): H 8.353 8.353 7.698 0.655 RESID 56 (K): N 118.327 118.327 115.869 2.458 RESID 56 (K): HA 4.034 4.034 4.286 -0.252 RESID 56 (K): CA 58.327 58.327 57.310 1.016 RESID 56 (K): CB 32.598 32.598 34.468 -1.870 RESID 56 (K): H 7.777 7.777 7.445 0.332 RESID 57 (T): N 112.519 112.519 112.570 -0.051 RESID 57 (T): HA 3.980 3.980 4.353 -0.373 RESID 57 (T): CA 63.471 63.471 62.102 1.369 RESID 57 (T): CB 69.515 69.515 70.637 -1.122 RESID 57 (T): H 7.488 7.488 7.957 -0.469 RESID 58 (G): N 108.258 108.258 109.184 -0.926 RESID 58 (G): CA 45.362 45.362 44.414 0.948 RESID 58 (G): H 7.663 7.663 7.001 0.662 RESID 59 (G): N 108.559 108.559 109.051 -0.492 RESID 59 (G): CA 45.197 45.197 44.359 0.838 RESID 59 (G): H 8.089 8.089 7.755 0.334 RESID 60 (V): N 118.541 118.541 124.177 -5.636 RESID 60 (V): HA 3.842 3.842 3.604 0.238 RESID 60 (V): CA 63.930 63.930 64.727 -0.797 RESID 60 (V): CB 32.561 32.561 31.678 0.883 RESID 60 (V): H 8.238 8.238 7.766 0.472 RESID 61 (E): N 121.432 121.432 118.961 2.471 RESID 61 (E): HA 4.115 4.115 4.109 0.006 RESID 61 (E): CA 57.782 57.782 58.739 -0.957 RESID 61 (E): CB 29.964 29.964 28.741 1.222 RESID 61 (E): H 8.424 8.424 8.475 -0.051 RESID 62 (A): N 122.910 122.910 122.946 -0.036 RESID 62 (A): HA 4.259 4.259 4.097 0.162 RESID 62 (A): CA 53.116 53.116 54.301 -1.185 RESID 62 (A): CB 19.474 19.474 18.538 0.936 RESID 62 (A): H 7.848 7.848 7.802 0.046 RESID 63 (V): N 117.033 117.033 116.314 0.719 RESID 63 (V): HA 3.997 3.997 3.701 0.296 RESID 63 (V): CA 62.868 62.868 65.646 -2.778 RESID 63 (V): CB 32.433 32.433 31.766 0.667 RESID 63 (V): H 7.784 7.784 8.069 -0.285 RESID 64 (K): N 122.623 122.623 118.636 3.987 RESID 64 (K): HA 4.292 4.292 4.082 0.210 RESID 64 (K): CA 56.524 56.524 58.173 -1.649 RESID 64 (K): CB 33.491 33.491 32.950 0.541 RESID 64 (K): H 7.874 7.874 7.753 0.121 N HA C CA CB H RESID 4 (F): -1.578 0.032 ----- -0.646 -0.403 -0.305 RESID 5 (Q): 0.278 -0.234 ----- -0.155 0.437 -0.493 RESID 6 (H): ----- 0.040 ----- -0.162 1.169 ----- RESID 7 (I): 9.908 -0.544 ----- 1.478 -3.406 0.309 RESID 8 (G): 4.220 ----- ----- -0.064 ----- -0.319 RESID 9 (H): 0.806 0.357 ----- -0.707 1.723 -0.279 RESID 10 (V): 2.326 0.247 ----- 0.455 1.095 1.078 RESID 11 (G): -5.866 ----- ----- 2.610 ----- -0.045 RESID 12 (W): -2.269 -0.810 ----- 2.256 -0.491 -0.059 RESID 13 (D): 5.497 0.124 ----- -0.495 1.724 -0.190 RESID 14 (P): ----- -0.646 ----- -0.205 0.236 ----- RESID 15 (N): -2.736 -0.030 ----- -0.238 0.636 0.203 RESID 16 (T): -0.839 -0.068 ----- -0.077 -1.044 0.544 RESID 17 (G): 0.871 ----- ----- 1.376 ----- 0.650 RESID 18 (F): 0.343 -0.003 ----- -0.033 1.012 -0.080 RESID 19 (D): -6.691 -0.209 ----- -0.964 0.433 -0.751 RESID 20 (L): 3.164 0.068 ----- -1.196 -0.267 0.774 RESID 21 (N): -1.316 0.077 ----- -0.151 0.586 -0.340 RESID 22 (N): 1.321 0.008 ----- -0.272 -0.298 -0.639 RESID 23 (L): -0.862 0.228 ----- -0.430 0.965 -0.163 RESID 24 (D): 7.116 -0.070 ----- -0.118 1.638 0.340 RESID 25 (P): ----- -0.166 ----- 1.065 0.603 ----- RESID 26 (E): 1.234 -0.062 ----- 2.219 -0.982 0.746 RESID 27 (L): -2.018 0.025 ----- -0.923 -0.357 -0.054 RESID 28 (K): -0.331 -0.234 ----- 0.772 0.972 0.076 RESID 29 (N): -3.282 -0.060 ----- 0.934 0.243 0.219 RESID 30 (L): 1.050 0.039 ----- 0.419 -0.580 -0.397 RESID 31 (F): 0.878 0.350 ----- -1.629 -1.218 0.438 RESID 32 (D): 2.284 0.045 ----- 1.478 -0.768 0.486 RESID 33 (M): 2.277 -0.175 ----- 1.293 -0.172 0.821 RESID 34 (C): -2.893 0.247 ----- 1.272 0.020 -0.797 RESID 35 (G): -1.204 ----- ----- 1.986 ----- 0.150 RESID 36 (I): -0.983 -0.015 ----- -1.944 0.143 -0.017 RESID 37 (S): 5.727 -0.088 ----- 0.797 1.115 0.563 RESID 38 (E): -3.626 -0.189 ----- 1.139 -0.058 -0.178 RESID 39 (A): -2.424 -0.078 ----- 0.870 -0.080 0.494 RESID 40 (Q): 0.615 -0.113 ----- 2.030 1.191 -0.029 RESID 41 (L): -3.482 -0.227 ----- -1.383 1.121 -0.373 RESID 42 (K): 0.399 -0.067 ----- 0.124 -0.415 -0.083 RESID 43 (D): -0.023 -0.093 ----- 0.941 2.136 -0.434 RESID 44 (R): ----- -0.521 ----- 2.780 0.517 ----- RESID 45 (E): 1.928 -0.247 ----- 2.009 -0.471 0.100 RESID 46 (T): 1.949 -0.695 ----- 2.480 -2.210 1.222 RESID 47 (S): -2.822 -0.184 ----- 1.057 -0.250 0.223 RESID 48 (K): 1.487 0.118 ----- 0.577 0.561 -0.504 RESID 49 (V): -0.385 0.090 ----- -0.221 -0.057 -0.265 RESID 50 (I): 0.126 -0.198 ----- 0.978 0.889 -0.259 RESID 51 (Y): 1.063 -0.327 ----- 2.269 -0.374 0.500 RESID 52 (D): -0.899 0.226 ----- 0.120 0.161 0.441 RESID 53 (F): -0.572 -0.500 ----- 0.824 -0.910 -0.211 RESID 54 (I): 2.139 0.062 ----- -1.171 -0.695 0.452 RESID 55 (E): 3.924 0.017 ----- 1.347 0.345 0.655 RESID 56 (K): 2.458 -0.252 ----- 1.016 -1.870 0.332 RESID 57 (T): -0.051 -0.373 ----- 1.369 -1.122 -0.469 RESID 58 (G): -0.926 ----- ----- 0.948 ----- 0.662 RESID 59 (G): -0.492 ----- ----- 0.838 ----- 0.334 RESID 60 (V): -5.636 0.238 ----- -0.797 0.883 0.472 RESID 61 (E): 2.471 0.006 ----- -0.957 1.222 -0.051 RESID 62 (A): -0.036 0.162 ----- -1.185 0.936 0.046 RESID 63 (V): 0.719 0.296 ----- -2.778 0.667 -0.285 RESID 64 (K): 3.987 0.210 ----- -1.649 0.541 0.121 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 57 Average Difference: -0.321 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 68 Average Difference: 0.048 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 62 Average Difference: -0.395 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 56 Average Difference: -0.115 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 57 Average Difference: -0.094 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.208 -0.549 RESID 3 (N): CA 53.510 53.510 52.814 0.696 RESID 3 (N): CB 39.050 39.050 39.734 -0.684 RESID 4 (F): N 119.754 119.754 119.816 -0.062 RESID 4 (F): HA 4.560 4.560 4.979 -0.419 RESID 4 (F): CA 57.986 57.986 57.726 0.260 RESID 4 (F): CB 39.494 39.494 41.699 -2.204 RESID 4 (F): H 8.250 8.250 8.348 -0.098 RESID 5 (Q): N 121.417 121.417 119.839 1.578 RESID 5 (Q): HA 4.207 4.207 4.459 -0.252 RESID 5 (Q): CA 56.411 56.411 56.676 -0.265 RESID 5 (Q): CB 29.622 29.622 29.098 0.524 RESID 5 (Q): H 8.279 8.279 9.227 -0.948 RESID 6 (H): HA 4.596 4.596 4.535 0.061 RESID 6 (H): CA 56.535 56.535 56.571 -0.036 RESID 6 (H): CB 30.976 30.976 30.105 0.871 RESID 7 (I): N 121.869 121.869 111.734 10.135 RESID 7 (I): HA 4.129 4.129 4.669 -0.540 RESID 7 (I): CA 61.583 61.583 59.686 1.897 RESID 7 (I): CB 38.732 38.732 40.789 -2.057 RESID 7 (I): H 7.925 7.925 7.592 0.333 RESID 8 (G): N 112.522 112.522 106.038 6.484 RESID 8 (G): CA 45.530 45.530 45.595 -0.065 RESID 8 (G): H 8.536 8.536 8.810 -0.274 RESID 9 (H): N 119.940 119.940 117.153 2.787 RESID 9 (H): HA 4.718 4.718 4.679 0.039 RESID 9 (H): CA 56.736 56.736 56.113 0.623 RESID 9 (H): CB 31.278 31.278 29.483 1.795 RESID 9 (H): H 8.296 8.296 8.498 -0.202 RESID 10 (V): N 123.124 123.124 118.929 4.195 RESID 10 (V): HA 4.183 4.183 3.742 0.441 RESID 10 (V): CA 62.819 62.819 62.270 0.548 RESID 10 (V): CB 33.138 33.138 31.346 1.792 RESID 10 (V): H 8.352 8.352 7.370 0.982 RESID 11 (G): N 111.709 111.709 106.117 5.592 RESID 11 (G): CA 46.755 46.755 45.085 1.670 RESID 11 (G): H 8.551 8.551 8.121 0.430 RESID 12 (W): N 124.308 124.308 121.993 2.315 RESID 12 (W): HA 4.210 4.210 4.303 -0.093 RESID 12 (W): CA 57.890 57.890 56.857 1.033 RESID 12 (W): CB 31.341 31.341 30.121 1.220 RESID 12 (W): H 7.827 7.827 7.655 0.172 RESID 13 (D): N 129.079 129.079 125.265 3.814 RESID 13 (D): HA 4.333 4.333 4.214 0.119 RESID 13 (D): CA 50.190 50.190 51.290 -1.100 RESID 13 (D): CB 45.696 45.696 43.093 2.603 RESID 13 (D): H 6.916 6.916 7.041 -0.125 RESID 14 (P): HA 3.543 3.543 4.151 -0.608 RESID 14 (P): CA 63.745 63.745 63.987 -0.242 RESID 14 (P): CB 32.054 32.054 31.806 0.248 RESID 15 (N): N 113.293 113.293 115.345 -2.052 RESID 15 (N): HA 4.676 4.676 4.774 -0.098 RESID 15 (N): CA 54.799 54.799 54.576 0.223 RESID 15 (N): CB 40.182 40.182 39.938 0.244 RESID 15 (N): H 8.460 8.460 8.238 0.222 RESID 16 (T): N 108.071 108.071 109.862 -1.791 RESID 16 (T): HA 4.404 4.404 4.470 -0.066 RESID 16 (T): CA 61.460 61.460 61.546 -0.086 RESID 16 (T): CB 69.888 69.888 71.035 -1.147 RESID 16 (T): H 7.713 7.713 7.256 0.457 RESID 17 (G): N 110.601 110.601 109.829 0.772 RESID 17 (G): CA 45.609 45.609 44.223 1.386 RESID 17 (G): H 7.915 7.915 7.201 0.714 RESID 18 (F): N 121.088 121.088 121.387 -0.299 RESID 18 (F): HA 4.689 4.689 4.394 0.295 RESID 18 (F): CA 60.189 60.189 60.474 -0.285 RESID 18 (F): CB 40.643 40.643 39.383 1.260 RESID 18 (F): H 8.655 8.655 8.650 0.005 RESID 19 (D): N 119.354 119.354 125.468 -6.114 RESID 19 (D): HA 4.627 4.627 4.809 -0.182 RESID 19 (D): CA 52.862 52.862 53.398 -0.536 RESID 19 (D): CB 40.252 40.252 39.919 0.333 RESID 19 (D): H 8.312 8.312 9.002 -0.690 RESID 20 (L): N 125.509 125.509 122.181 3.328 RESID 20 (L): HA 4.102 4.102 4.056 0.046 RESID 20 (L): CA 56.988 56.988 58.155 -1.167 RESID 20 (L): CB 40.571 40.571 40.916 -0.345 RESID 20 (L): H 8.587 8.587 7.796 0.791 RESID 21 (N): N 115.731 115.731 117.057 -1.326 RESID 21 (N): HA 4.622 4.622 4.560 0.062 RESID 21 (N): CA 55.082 55.082 55.219 -0.137 RESID 21 (N): CB 38.806 38.806 38.235 0.571 RESID 21 (N): H 8.288 8.288 8.605 -0.317 RESID 22 (N): N 117.144 117.144 115.986 1.158 RESID 22 (N): HA 4.917 4.917 4.901 0.016 RESID 22 (N): CA 52.645 52.645 52.895 -0.251 RESID 22 (N): CB 40.144 40.144 40.442 -0.298 RESID 22 (N): H 7.441 7.441 8.005 -0.564 RESID 23 (L): N 122.074 122.074 122.241 -0.167 RESID 23 (L): HA 4.458 4.458 4.214 0.244 RESID 23 (L): CA 54.960 54.960 55.733 -0.773 RESID 23 (L): CB 43.681 43.681 42.771 0.910 RESID 23 (L): H 7.228 7.228 7.305 -0.077 RESID 24 (D): N 129.079 129.079 122.352 6.727 RESID 24 (D): HA 4.670 4.670 4.712 -0.042 RESID 24 (D): CA 53.367 53.367 54.099 -0.732 RESID 24 (D): CB 43.206 43.206 41.719 1.487 RESID 24 (D): H 8.835 8.835 8.573 0.262 RESID 25 (P): HA 4.170 4.170 4.292 -0.122 RESID 25 (P): CA 65.462 65.462 64.823 0.639 RESID 25 (P): CB 32.552 32.552 32.344 0.208 RESID 26 (E): N 117.892 117.892 115.847 2.045 RESID 26 (E): HA 4.207 4.207 4.374 -0.167 RESID 26 (E): CA 59.233 59.233 56.431 2.802 RESID 26 (E): CB 29.400 29.400 29.809 -0.409 RESID 26 (E): H 8.882 8.882 8.213 0.669 RESID 27 (L): N 119.616 119.616 121.396 -1.780 RESID 27 (L): HA 3.670 3.670 3.778 -0.108 RESID 27 (L): CA 56.861 56.861 57.692 -0.831 RESID 27 (L): CB 41.014 41.014 41.465 -0.451 RESID 27 (L): H 7.433 7.433 7.504 -0.071 RESID 28 (K): N 118.343 118.343 118.880 -0.537 RESID 28 (K): HA 3.699 3.699 3.927 -0.228 RESID 28 (K): CA 59.894 59.894 59.130 0.764 RESID 28 (K): CB 32.160 32.160 31.172 0.988 RESID 28 (K): H 7.828 7.828 7.697 0.131 RESID 29 (N): N 115.568 115.568 119.074 -3.506 RESID 29 (N): HA 4.435 4.435 4.446 -0.011 RESID 29 (N): CA 56.306 56.306 55.728 0.578 RESID 29 (N): CB 38.274 38.274 38.049 0.225 RESID 29 (N): H 7.909 7.909 7.901 0.008 RESID 30 (L): N 122.071 122.071 121.005 1.066 RESID 30 (L): HA 4.024 4.024 3.983 0.041 RESID 30 (L): CA 58.413 58.413 57.964 0.449 RESID 30 (L): CB 41.134 41.134 41.683 -0.549 RESID 30 (L): H 7.498 7.498 7.693 -0.195 RESID 31 (F): N 118.487 118.487 117.752 0.735 RESID 31 (F): HA 4.377 4.377 4.008 0.369 RESID 31 (F): CA 57.992 57.992 59.823 -1.831 RESID 31 (F): CB 36.348 36.348 37.609 -1.261 RESID 31 (F): H 8.253 8.253 7.813 0.440 RESID 32 (D): N 120.175 120.175 117.498 2.677 RESID 32 (D): HA 4.485 4.485 4.465 0.020 RESID 32 (D): CA 57.722 57.722 55.966 1.756 RESID 32 (D): CB 40.526 40.526 41.284 -0.758 RESID 32 (D): H 8.687 8.687 8.094 0.593 RESID 33 (M): N 120.656 120.656 119.095 1.561 RESID 33 (M): HA 4.197 4.197 4.341 -0.144 RESID 33 (M): CA 59.128 59.128 57.569 1.559 RESID 33 (M): CB 33.069 33.069 33.012 0.057 RESID 33 (M): H 8.416 8.416 7.557 0.859 RESID 34 (C): N 114.156 114.156 117.543 -3.387 RESID 34 (C): HA 4.463 4.463 4.276 0.187 RESID 34 (C): CA 61.223 61.223 60.329 0.894 RESID 34 (C): CB 29.171 29.171 29.114 0.056 RESID 34 (C): H 7.517 7.517 8.274 -0.757 RESID 35 (G): N 106.854 106.854 108.139 -1.285 RESID 35 (G): CA 46.611 46.611 44.712 1.899 RESID 35 (G): H 7.781 7.781 7.746 0.035 RESID 36 (I): N 121.036 121.036 122.076 -1.040 RESID 36 (I): HA 4.233 4.233 4.007 0.226 RESID 36 (I): CA 60.634 60.634 62.773 -2.139 RESID 36 (I): CB 38.775 38.775 38.725 0.050 RESID 36 (I): H 7.726 7.726 7.849 -0.123 RESID 37 (S): N 124.416 124.416 120.472 3.944 RESID 37 (S): HA 4.610 4.610 4.709 -0.099 RESID 37 (S): CA 56.936 56.936 56.555 0.381 RESID 37 (S): CB 66.482 66.482 65.506 0.976 RESID 37 (S): H 8.773 8.773 8.102 0.671 RESID 38 (E): N 120.224 120.224 122.033 -1.809 RESID 38 (E): HA 3.830 3.830 3.976 -0.146 RESID 38 (E): CA 60.838 60.838 59.395 1.443 RESID 38 (E): CB 29.232 29.232 29.590 -0.358 RESID 38 (E): H 8.907 8.907 9.042 -0.135 RESID 39 (A): N 118.688 118.688 121.211 -2.523 RESID 39 (A): HA 4.034 4.034 4.177 -0.143 RESID 39 (A): CA 55.386 55.386 54.541 0.845 RESID 39 (A): CB 18.254 18.254 18.018 0.235 RESID 39 (A): H 8.086 8.086 8.003 0.083 RESID 40 (Q): N 117.818 117.818 116.924 0.894 RESID 40 (Q): HA 3.981 3.981 4.157 -0.176 RESID 40 (Q): CA 59.875 59.875 57.603 2.272 RESID 40 (Q): CB 30.184 30.184 28.803 1.381 RESID 40 (Q): H 7.595 7.595 7.753 -0.158 RESID 41 (L): N 115.183 115.183 120.190 -5.007 RESID 41 (L): HA 4.028 4.028 4.287 -0.259 RESID 41 (L): CA 56.582 56.582 57.715 -1.133 RESID 41 (L): CB 42.352 42.352 41.107 1.245 RESID 41 (L): H 7.402 7.402 7.822 -0.420 RESID 42 (K): N 115.853 115.853 115.445 0.408 RESID 42 (K): HA 4.668 4.668 4.756 -0.088 RESID 42 (K): CA 55.062 55.062 54.625 0.437 RESID 42 (K): CB 32.042 32.042 32.418 -0.376 RESID 42 (K): H 7.399 7.399 7.508 -0.109 RESID 43 (D): N 121.181 121.181 121.399 -0.218 RESID 43 (D): HA 4.599 4.599 4.720 -0.121 RESID 43 (D): CA 54.371 54.371 53.562 0.809 RESID 43 (D): CB 43.719 43.719 42.055 1.664 RESID 43 (D): H 7.276 7.276 7.618 -0.342 RESID 44 (R): HA 3.771 3.771 4.279 -0.508 RESID 44 (R): CA 61.165 61.165 58.497 2.668 RESID 44 (R): CB 30.543 30.543 30.018 0.525 RESID 45 (E): N 117.751 117.751 116.517 1.234 RESID 45 (E): HA 4.273 4.273 4.503 -0.230 RESID 45 (E): CA 59.493 59.493 57.960 1.533 RESID 45 (E): CB 29.876 29.876 30.363 -0.487 RESID 45 (E): H 8.407 8.407 8.345 0.062 RESID 46 (T): N 116.994 116.994 117.030 -0.036 RESID 46 (T): HA 3.841 3.841 4.321 -0.480 RESID 46 (T): CA 67.321 67.321 66.027 1.294 RESID 46 (T): CB 68.156 68.156 69.415 -1.259 RESID 46 (T): H 8.974 8.974 7.744 1.230 RESID 47 (S): N 116.278 116.278 118.336 -2.058 RESID 47 (S): HA 4.074 4.074 4.315 -0.241 RESID 47 (S): CA 63.423 63.423 62.343 1.080 RESID 47 (S): CB 62.888 62.888 63.256 -0.368 RESID 47 (S): H 8.708 8.708 8.545 0.163 RESID 48 (K): N 124.024 124.024 122.523 1.501 RESID 48 (K): HA 3.712 3.712 3.623 0.089 RESID 48 (K): CA 59.480 59.480 58.870 0.610 RESID 48 (K): CB 32.541 32.541 31.913 0.628 RESID 48 (K): H 7.240 7.240 7.859 -0.619 RESID 49 (V): N 118.732 118.732 119.077 -0.345 RESID 49 (V): HA 3.773 3.773 3.695 0.078 RESID 49 (V): CA 66.003 66.003 66.042 -0.039 RESID 49 (V): CB 31.694 31.694 31.445 0.249 RESID 49 (V): H 7.175 7.175 7.540 -0.365 RESID 50 (I): N 119.959 119.959 120.035 -0.076 RESID 50 (I): HA 3.470 3.470 3.670 -0.200 RESID 50 (I): CA 66.399 66.399 65.557 0.842 RESID 50 (I): CB 38.760 38.760 37.794 0.966 RESID 50 (I): H 7.641 7.641 7.916 -0.275 RESID 51 (Y): N 121.750 121.750 120.688 1.062 RESID 51 (Y): HA 3.769 3.769 4.101 -0.332 RESID 51 (Y): CA 62.919 62.919 60.372 2.547 RESID 51 (Y): CB 37.249 37.249 37.520 -0.271 RESID 51 (Y): H 8.987 8.987 8.509 0.478 RESID 52 (D): N 118.156 118.156 119.537 -1.381 RESID 52 (D): HA 4.104 4.104 3.828 0.276 RESID 52 (D): CA 57.434 57.434 57.370 0.063 RESID 52 (D): CB 40.679 40.679 40.572 0.107 RESID 52 (D): H 8.488 8.488 8.145 0.343 RESID 53 (F): N 118.287 118.287 119.316 -1.029 RESID 53 (F): HA 3.612 3.612 4.110 -0.498 RESID 53 (F): CA 61.888 61.888 61.125 0.763 RESID 53 (F): CB 38.478 38.478 39.285 -0.807 RESID 53 (F): H 7.294 7.294 7.608 -0.314 RESID 54 (I): N 121.343 121.343 119.181 2.162 RESID 54 (I): HA 3.286 3.286 3.321 -0.035 RESID 54 (I): CA 64.047 64.047 65.377 -1.330 RESID 54 (I): CB 37.125 37.125 37.903 -0.778 RESID 54 (I): H 7.949 7.949 7.514 0.435 RESID 55 (E): N 120.391 120.391 117.095 3.296 RESID 55 (E): HA 3.747 3.747 3.737 0.010 RESID 55 (E): CA 59.405 59.405 58.432 0.973 RESID 55 (E): CB 29.718 29.718 29.387 0.331 RESID 55 (E): H 8.353 8.353 7.917 0.436 RESID 56 (K): N 118.327 118.327 113.788 4.539 RESID 56 (K): HA 4.034 4.034 4.308 -0.274 RESID 56 (K): CA 58.327 58.327 57.072 1.256 RESID 56 (K): CB 32.598 32.598 34.482 -1.884 RESID 56 (K): H 7.777 7.777 7.280 0.497 RESID 57 (T): N 112.519 112.519 112.652 -0.133 RESID 57 (T): HA 3.980 3.980 4.365 -0.385 RESID 57 (T): CA 63.471 63.471 62.449 1.022 RESID 57 (T): CB 69.515 69.515 70.828 -1.313 RESID 57 (T): H 7.488 7.488 8.149 -0.661 RESID 58 (G): N 108.258 108.258 108.695 -0.437 RESID 58 (G): CA 45.362 45.362 44.733 0.629 RESID 58 (G): H 7.663 7.663 6.919 0.744 RESID 59 (G): N 108.559 108.559 107.856 0.703 RESID 59 (G): CA 45.197 45.197 44.453 0.744 RESID 59 (G): H 8.089 8.089 7.670 0.419 RESID 60 (V): N 118.541 118.541 124.432 -5.891 RESID 60 (V): HA 3.842 3.842 3.578 0.264 RESID 60 (V): CA 63.930 63.930 64.839 -0.909 RESID 60 (V): CB 32.561 32.561 31.615 0.946 RESID 60 (V): H 8.238 8.238 8.229 0.009 RESID 61 (E): N 121.432 121.432 118.592 2.840 RESID 61 (E): HA 4.115 4.115 4.085 0.030 RESID 61 (E): CA 57.782 57.782 58.511 -0.729 RESID 61 (E): CB 29.964 29.964 28.897 1.067 RESID 61 (E): H 8.424 8.424 8.405 0.019 RESID 62 (A): N 122.910 122.910 122.893 0.017 RESID 62 (A): HA 4.259 4.259 4.112 0.147 RESID 62 (A): CA 53.116 53.116 54.319 -1.203 RESID 62 (A): CB 19.474 19.474 18.467 1.007 RESID 62 (A): H 7.848 7.848 7.798 0.050 RESID 63 (V): N 117.033 117.033 116.527 0.506 RESID 63 (V): HA 3.997 3.997 3.747 0.250 RESID 63 (V): CA 62.868 62.868 65.144 -2.276 RESID 63 (V): CB 32.433 32.433 31.214 1.219 RESID 63 (V): H 7.784 7.784 8.109 -0.325 RESID 64 (K): N 122.623 122.623 118.824 3.799 RESID 64 (K): HA 4.292 4.292 4.085 0.207 RESID 64 (K): CA 56.524 56.524 58.213 -1.689 RESID 64 (K): CB 33.491 33.491 32.842 0.649 RESID 64 (K): H 7.874 7.874 8.106 -0.232 N HA C CA CB H RESID 4 (F): -0.062 -0.419 ----- 0.260 -2.204 -0.098 RESID 5 (Q): 1.578 -0.252 ----- -0.265 0.524 -0.948 RESID 6 (H): ----- 0.061 ----- -0.036 0.871 ----- RESID 7 (I): 10.135 -0.540 ----- 1.897 -2.057 0.333 RESID 8 (G): 6.484 ----- ----- -0.065 ----- -0.274 RESID 9 (H): 2.787 0.039 ----- 0.623 1.795 -0.202 RESID 10 (V): 4.195 0.441 ----- 0.548 1.792 0.982 RESID 11 (G): 5.592 ----- ----- 1.670 ----- 0.430 RESID 12 (W): 2.315 -0.093 ----- 1.033 1.220 0.172 RESID 13 (D): 3.814 0.119 ----- -1.100 2.603 -0.125 RESID 14 (P): ----- -0.608 ----- -0.242 0.248 ----- RESID 15 (N): -2.052 -0.098 ----- 0.223 0.244 0.222 RESID 16 (T): -1.791 -0.066 ----- -0.086 -1.147 0.457 RESID 17 (G): 0.772 ----- ----- 1.386 ----- 0.714 RESID 18 (F): -0.299 0.295 ----- -0.285 1.260 0.005 RESID 19 (D): -6.114 -0.182 ----- -0.536 0.333 -0.690 RESID 20 (L): 3.328 0.046 ----- -1.167 -0.345 0.791 RESID 21 (N): -1.326 0.062 ----- -0.137 0.571 -0.317 RESID 22 (N): 1.158 0.016 ----- -0.251 -0.298 -0.564 RESID 23 (L): -0.167 0.244 ----- -0.773 0.910 -0.077 RESID 24 (D): 6.727 -0.042 ----- -0.732 1.487 0.262 RESID 25 (P): ----- -0.122 ----- 0.639 0.208 ----- RESID 26 (E): 2.045 -0.167 ----- 2.802 -0.409 0.669 RESID 27 (L): -1.780 -0.108 ----- -0.831 -0.451 -0.071 RESID 28 (K): -0.537 -0.228 ----- 0.764 0.988 0.131 RESID 29 (N): -3.506 -0.011 ----- 0.578 0.225 0.008 RESID 30 (L): 1.066 0.041 ----- 0.449 -0.549 -0.195 RESID 31 (F): 0.735 0.369 ----- -1.831 -1.261 0.440 RESID 32 (D): 2.677 0.020 ----- 1.756 -0.758 0.593 RESID 33 (M): 1.561 -0.144 ----- 1.559 0.057 0.859 RESID 34 (C): -3.387 0.187 ----- 0.894 0.056 -0.757 RESID 35 (G): -1.285 ----- ----- 1.899 ----- 0.035 RESID 36 (I): -1.040 0.226 ----- -2.139 0.050 -0.123 RESID 37 (S): 3.944 -0.099 ----- 0.381 0.976 0.671 RESID 38 (E): -1.809 -0.146 ----- 1.443 -0.358 -0.135 RESID 39 (A): -2.523 -0.143 ----- 0.845 0.235 0.083 RESID 40 (Q): 0.894 -0.176 ----- 2.272 1.381 -0.158 RESID 41 (L): -5.007 -0.259 ----- -1.133 1.245 -0.420 RESID 42 (K): 0.408 -0.088 ----- 0.437 -0.376 -0.109 RESID 43 (D): -0.218 -0.121 ----- 0.809 1.664 -0.342 RESID 44 (R): ----- -0.508 ----- 2.668 0.525 ----- RESID 45 (E): 1.234 -0.230 ----- 1.533 -0.487 0.062 RESID 46 (T): -0.036 -0.480 ----- 1.294 -1.259 1.230 RESID 47 (S): -2.058 -0.241 ----- 1.080 -0.368 0.163 RESID 48 (K): 1.501 0.089 ----- 0.610 0.628 -0.619 RESID 49 (V): -0.345 0.078 ----- -0.039 0.249 -0.365 RESID 50 (I): -0.076 -0.200 ----- 0.842 0.966 -0.275 RESID 51 (Y): 1.062 -0.332 ----- 2.547 -0.271 0.478 RESID 52 (D): -1.381 0.276 ----- 0.063 0.107 0.343 RESID 53 (F): -1.029 -0.498 ----- 0.763 -0.807 -0.314 RESID 54 (I): 2.162 -0.035 ----- -1.330 -0.778 0.435 RESID 55 (E): 3.296 0.010 ----- 0.973 0.331 0.436 RESID 56 (K): 4.539 -0.274 ----- 1.256 -1.884 0.497 RESID 57 (T): -0.133 -0.385 ----- 1.022 -1.313 -0.661 RESID 58 (G): -0.437 ----- ----- 0.629 ----- 0.744 RESID 59 (G): 0.703 ----- ----- 0.744 ----- 0.419 RESID 60 (V): -5.891 0.264 ----- -0.909 0.946 0.009 RESID 61 (E): 2.840 0.030 ----- -0.729 1.067 0.019 RESID 62 (A): 0.017 0.147 ----- -1.203 1.007 0.050 RESID 63 (V): 0.506 0.250 ----- -2.276 1.219 -0.325 RESID 64 (K): 3.799 0.207 ----- -1.689 0.649 -0.232 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 57 Average Difference: -0.694 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 68 Average Difference: 0.027 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 62 Average Difference: -0.356 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 56 Average Difference: -0.189 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 57 Average Difference: -0.076 +/- 0.464 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.881 -0.222 RESID 3 (N): CA 53.510 53.510 52.477 1.034 RESID 3 (N): CB 39.050 39.050 39.956 -0.906 RESID 4 (F): N 119.754 119.754 119.801 -0.047 RESID 4 (F): HA 4.560 4.560 4.649 -0.089 RESID 4 (F): CA 57.986 57.986 57.718 0.268 RESID 4 (F): CB 39.494 39.494 40.152 -0.658 RESID 4 (F): H 8.250 8.250 8.611 -0.361 RESID 5 (Q): N 121.417 121.417 120.565 0.852 RESID 5 (Q): HA 4.207 4.207 4.490 -0.283 RESID 5 (Q): CA 56.411 56.411 56.556 -0.145 RESID 5 (Q): CB 29.622 29.622 29.168 0.454 RESID 5 (Q): H 8.279 8.279 8.833 -0.554 RESID 6 (H): HA 4.596 4.596 4.632 -0.036 RESID 6 (H): CA 56.535 56.535 56.893 -0.358 RESID 6 (H): CB 30.976 30.976 30.015 0.961 RESID 7 (I): N 121.869 121.869 111.652 10.217 RESID 7 (I): HA 4.129 4.129 4.636 -0.507 RESID 7 (I): CA 61.583 61.583 58.940 2.643 RESID 7 (I): CB 38.732 38.732 41.482 -2.750 RESID 7 (I): H 7.925 7.925 7.557 0.368 RESID 8 (G): N 112.522 112.522 106.960 5.562 RESID 8 (G): CA 45.530 45.530 45.347 0.183 RESID 8 (G): H 8.536 8.536 8.810 -0.274 RESID 9 (H): N 119.940 119.940 116.117 3.823 RESID 9 (H): HA 4.718 4.718 4.655 0.063 RESID 9 (H): CA 56.736 56.736 55.544 1.192 RESID 9 (H): CB 31.278 31.278 30.932 0.346 RESID 9 (H): H 8.296 8.296 7.960 0.336 RESID 10 (V): N 123.124 123.124 121.660 1.464 RESID 10 (V): HA 4.183 4.183 3.824 0.359 RESID 10 (V): CA 62.819 62.819 62.292 0.527 RESID 10 (V): CB 33.138 33.138 32.570 0.568 RESID 10 (V): H 8.352 8.352 6.820 1.532 RESID 11 (G): N 111.709 111.709 118.157 -6.448 RESID 11 (G): CA 46.755 46.755 44.199 2.556 RESID 11 (G): H 8.551 8.551 8.766 -0.215 RESID 12 (W): N 124.308 124.308 124.918 -0.610 RESID 12 (W): HA 4.210 4.210 5.003 -0.793 RESID 12 (W): CA 57.890 57.890 55.137 2.753 RESID 12 (W): CB 31.341 31.341 31.616 -0.275 RESID 12 (W): H 7.827 7.827 7.709 0.118 RESID 13 (D): N 129.079 129.079 123.374 5.705 RESID 13 (D): HA 4.333 4.333 4.198 0.135 RESID 13 (D): CA 50.190 50.190 50.727 -0.537 RESID 13 (D): CB 45.696 45.696 43.961 1.736 RESID 13 (D): H 6.916 6.916 7.007 -0.091 RESID 14 (P): HA 3.543 3.543 4.143 -0.600 RESID 14 (P): CA 63.745 63.745 63.301 0.444 RESID 14 (P): CB 32.054 32.054 31.971 0.083 RESID 15 (N): N 113.293 113.293 114.561 -1.268 RESID 15 (N): HA 4.676 4.676 4.763 -0.087 RESID 15 (N): CA 54.799 54.799 53.863 0.936 RESID 15 (N): CB 40.182 40.182 39.931 0.251 RESID 15 (N): H 8.460 8.460 8.037 0.423 RESID 16 (T): N 108.071 108.071 108.390 -0.319 RESID 16 (T): HA 4.404 4.404 4.397 0.007 RESID 16 (T): CA 61.460 61.460 62.083 -0.623 RESID 16 (T): CB 69.888 69.888 71.655 -1.767 RESID 16 (T): H 7.713 7.713 7.378 0.335 RESID 17 (G): N 110.601 110.601 109.797 0.804 RESID 17 (G): CA 45.609 45.609 44.416 1.193 RESID 17 (G): H 7.915 7.915 7.101 0.814 RESID 18 (F): N 121.088 121.088 120.677 0.411 RESID 18 (F): HA 4.689 4.689 4.721 -0.032 RESID 18 (F): CA 60.189 60.189 60.185 0.004 RESID 18 (F): CB 40.643 40.643 39.642 1.001 RESID 18 (F): H 8.655 8.655 8.757 -0.102 RESID 19 (D): N 119.354 119.354 125.615 -6.261 RESID 19 (D): HA 4.627 4.627 4.888 -0.261 RESID 19 (D): CA 52.862 52.862 53.465 -0.603 RESID 19 (D): CB 40.252 40.252 39.763 0.489 RESID 19 (D): H 8.312 8.312 9.190 -0.878 RESID 20 (L): N 125.509 125.509 122.380 3.129 RESID 20 (L): HA 4.102 4.102 4.028 0.074 RESID 20 (L): CA 56.988 56.988 58.179 -1.191 RESID 20 (L): CB 40.571 40.571 40.930 -0.359 RESID 20 (L): H 8.587 8.587 7.747 0.840 RESID 21 (N): N 115.731 115.731 116.943 -1.212 RESID 21 (N): HA 4.622 4.622 4.555 0.067 RESID 21 (N): CA 55.082 55.082 55.534 -0.452 RESID 21 (N): CB 38.806 38.806 38.408 0.398 RESID 21 (N): H 8.288 8.288 8.647 -0.359 RESID 22 (N): N 117.144 117.144 115.567 1.577 RESID 22 (N): HA 4.917 4.917 4.890 0.027 RESID 22 (N): CA 52.645 52.645 52.985 -0.340 RESID 22 (N): CB 40.144 40.144 40.154 -0.010 RESID 22 (N): H 7.441 7.441 8.078 -0.637 RESID 23 (L): N 122.074 122.074 122.986 -0.912 RESID 23 (L): HA 4.458 4.458 4.229 0.229 RESID 23 (L): CA 54.960 54.960 55.354 -0.394 RESID 23 (L): CB 43.681 43.681 42.723 0.958 RESID 23 (L): H 7.228 7.228 7.378 -0.150 RESID 24 (D): N 129.079 129.079 122.050 7.029 RESID 24 (D): HA 4.670 4.670 4.724 -0.054 RESID 24 (D): CA 53.367 53.367 53.712 -0.345 RESID 24 (D): CB 43.206 43.206 41.565 1.641 RESID 24 (D): H 8.835 8.835 8.497 0.338 RESID 25 (P): HA 4.170 4.170 4.298 -0.128 RESID 25 (P): CA 65.462 65.462 64.746 0.716 RESID 25 (P): CB 32.552 32.552 32.329 0.223 RESID 26 (E): N 117.892 117.892 116.894 0.998 RESID 26 (E): HA 4.207 4.207 4.291 -0.084 RESID 26 (E): CA 59.233 59.233 56.764 2.469 RESID 26 (E): CB 29.400 29.400 30.084 -0.684 RESID 26 (E): H 8.882 8.882 8.125 0.757 RESID 27 (L): N 119.616 119.616 121.730 -2.114 RESID 27 (L): HA 3.670 3.670 3.619 0.051 RESID 27 (L): CA 56.861 56.861 57.878 -1.017 RESID 27 (L): CB 41.014 41.014 41.362 -0.348 RESID 27 (L): H 7.433 7.433 7.502 -0.069 RESID 28 (K): N 118.343 118.343 118.121 0.222 RESID 28 (K): HA 3.699 3.699 3.951 -0.252 RESID 28 (K): CA 59.894 59.894 59.390 0.504 RESID 28 (K): CB 32.160 32.160 31.303 0.857 RESID 28 (K): H 7.828 7.828 7.678 0.150 RESID 29 (N): N 115.568 115.568 119.371 -3.803 RESID 29 (N): HA 4.435 4.435 4.453 -0.018 RESID 29 (N): CA 56.306 56.306 55.716 0.590 RESID 29 (N): CB 38.274 38.274 37.931 0.343 RESID 29 (N): H 7.909 7.909 7.843 0.066 RESID 30 (L): N 122.071 122.071 121.411 0.660 RESID 30 (L): HA 4.024 4.024 3.984 0.040 RESID 30 (L): CA 58.413 58.413 58.064 0.349 RESID 30 (L): CB 41.134 41.134 41.611 -0.477 RESID 30 (L): H 7.498 7.498 7.973 -0.475 RESID 31 (F): N 118.487 118.487 117.900 0.587 RESID 31 (F): HA 4.377 4.377 4.011 0.366 RESID 31 (F): CA 57.992 57.992 59.692 -1.700 RESID 31 (F): CB 36.348 36.348 37.570 -1.222 RESID 31 (F): H 8.253 8.253 7.749 0.504 RESID 32 (D): N 120.175 120.175 117.717 2.458 RESID 32 (D): HA 4.485 4.485 4.449 0.036 RESID 32 (D): CA 57.722 57.722 56.213 1.509 RESID 32 (D): CB 40.526 40.526 41.269 -0.743 RESID 32 (D): H 8.687 8.687 8.206 0.481 RESID 33 (M): N 120.656 120.656 118.656 2.000 RESID 33 (M): HA 4.197 4.197 4.369 -0.172 RESID 33 (M): CA 59.128 59.128 57.747 1.381 RESID 33 (M): CB 33.069 33.069 33.222 -0.153 RESID 33 (M): H 8.416 8.416 7.539 0.877 RESID 34 (C): N 114.156 114.156 117.593 -3.437 RESID 34 (C): HA 4.463 4.463 4.241 0.222 RESID 34 (C): CA 61.223 61.223 60.441 0.781 RESID 34 (C): CB 29.171 29.171 29.095 0.076 RESID 34 (C): H 7.517 7.517 8.328 -0.811 RESID 35 (G): N 106.854 106.854 107.538 -0.684 RESID 35 (G): CA 46.611 46.611 44.700 1.911 RESID 35 (G): H 7.781 7.781 7.703 0.078 RESID 36 (I): N 121.036 121.036 121.749 -0.713 RESID 36 (I): HA 4.233 4.233 4.024 0.209 RESID 36 (I): CA 60.634 60.634 62.620 -1.986 RESID 36 (I): CB 38.775 38.775 38.751 0.024 RESID 36 (I): H 7.726 7.726 7.880 -0.154 RESID 37 (S): N 124.416 124.416 118.007 6.409 RESID 37 (S): HA 4.610 4.610 4.698 -0.088 RESID 37 (S): CA 56.936 56.936 55.737 1.199 RESID 37 (S): CB 66.482 66.482 64.751 1.732 RESID 37 (S): H 8.773 8.773 8.215 0.558 RESID 38 (E): N 120.224 120.224 122.308 -2.084 RESID 38 (E): HA 3.830 3.830 4.029 -0.199 RESID 38 (E): CA 60.838 60.838 59.835 1.003 RESID 38 (E): CB 29.232 29.232 29.381 -0.149 RESID 38 (E): H 8.907 8.907 9.090 -0.183 RESID 39 (A): N 118.688 118.688 120.998 -2.310 RESID 39 (A): HA 4.034 4.034 4.141 -0.107 RESID 39 (A): CA 55.386 55.386 54.528 0.858 RESID 39 (A): CB 18.254 18.254 18.229 0.025 RESID 39 (A): H 8.086 8.086 7.780 0.306 RESID 40 (Q): N 117.818 117.818 116.953 0.865 RESID 40 (Q): HA 3.981 3.981 4.159 -0.178 RESID 40 (Q): CA 59.875 59.875 57.544 2.331 RESID 40 (Q): CB 30.184 30.184 28.777 1.407 RESID 40 (Q): H 7.595 7.595 7.714 -0.119 RESID 41 (L): N 115.183 115.183 120.319 -5.136 RESID 41 (L): HA 4.028 4.028 4.285 -0.257 RESID 41 (L): CA 56.582 56.582 57.693 -1.111 RESID 41 (L): CB 42.352 42.352 41.057 1.295 RESID 41 (L): H 7.402 7.402 7.935 -0.533 RESID 42 (K): N 115.853 115.853 116.011 -0.158 RESID 42 (K): HA 4.668 4.668 4.728 -0.060 RESID 42 (K): CA 55.062 55.062 54.643 0.419 RESID 42 (K): CB 32.042 32.042 32.262 -0.220 RESID 42 (K): H 7.399 7.399 7.613 -0.214 RESID 43 (D): N 121.181 121.181 120.928 0.253 RESID 43 (D): HA 4.599 4.599 4.790 -0.191 RESID 43 (D): CA 54.371 54.371 53.339 1.032 RESID 43 (D): CB 43.719 43.719 42.138 1.581 RESID 43 (D): H 7.276 7.276 7.654 -0.378 RESID 44 (R): HA 3.771 3.771 4.290 -0.519 RESID 44 (R): CA 61.165 61.165 58.401 2.764 RESID 44 (R): CB 30.543 30.543 29.997 0.546 RESID 45 (E): N 117.751 117.751 116.725 1.026 RESID 45 (E): HA 4.273 4.273 4.476 -0.203 RESID 45 (E): CA 59.493 59.493 58.000 1.493 RESID 45 (E): CB 29.876 29.876 30.291 -0.415 RESID 45 (E): H 8.407 8.407 8.277 0.130 RESID 46 (T): N 116.994 116.994 116.280 0.714 RESID 46 (T): HA 3.841 3.841 4.410 -0.569 RESID 46 (T): CA 67.321 67.321 65.621 1.700 RESID 46 (T): CB 68.156 68.156 69.648 -1.492 RESID 46 (T): H 8.974 8.974 7.550 1.424 RESID 47 (S): N 116.278 116.278 118.457 -2.179 RESID 47 (S): HA 4.074 4.074 4.285 -0.211 RESID 47 (S): CA 63.423 63.423 62.342 1.081 RESID 47 (S): CB 62.888 62.888 63.236 -0.348 RESID 47 (S): H 8.708 8.708 8.565 0.143 RESID 48 (K): N 124.024 124.024 122.635 1.389 RESID 48 (K): HA 3.712 3.712 3.597 0.115 RESID 48 (K): CA 59.480 59.480 58.886 0.594 RESID 48 (K): CB 32.541 32.541 31.954 0.587 RESID 48 (K): H 7.240 7.240 7.788 -0.548 RESID 49 (V): N 118.732 118.732 119.089 -0.357 RESID 49 (V): HA 3.773 3.773 3.687 0.086 RESID 49 (V): CA 66.003 66.003 66.175 -0.172 RESID 49 (V): CB 31.694 31.694 31.768 -0.074 RESID 49 (V): H 7.175 7.175 7.444 -0.269 RESID 50 (I): N 119.959 119.959 119.982 -0.023 RESID 50 (I): HA 3.470 3.470 3.664 -0.194 RESID 50 (I): CA 66.399 66.399 65.448 0.951 RESID 50 (I): CB 38.760 38.760 37.857 0.903 RESID 50 (I): H 7.641 7.641 7.918 -0.277 RESID 51 (Y): N 121.750 121.750 120.713 1.037 RESID 51 (Y): HA 3.769 3.769 4.131 -0.362 RESID 51 (Y): CA 62.919 62.919 60.248 2.671 RESID 51 (Y): CB 37.249 37.249 37.525 -0.276 RESID 51 (Y): H 8.987 8.987 8.512 0.475 RESID 52 (D): N 118.156 118.156 119.307 -1.151 RESID 52 (D): HA 4.104 4.104 3.795 0.309 RESID 52 (D): CA 57.434 57.434 57.224 0.210 RESID 52 (D): CB 40.679 40.679 40.523 0.157 RESID 52 (D): H 8.488 8.488 7.988 0.500 RESID 53 (F): N 118.287 118.287 119.477 -1.190 RESID 53 (F): HA 3.612 3.612 4.115 -0.503 RESID 53 (F): CA 61.888 61.888 61.132 0.756 RESID 53 (F): CB 38.478 38.478 39.265 -0.787 RESID 53 (F): H 7.294 7.294 7.530 -0.236 RESID 54 (I): N 121.343 121.343 119.298 2.045 RESID 54 (I): HA 3.286 3.286 3.304 -0.018 RESID 54 (I): CA 64.047 64.047 65.347 -1.300 RESID 54 (I): CB 37.125 37.125 37.884 -0.759 RESID 54 (I): H 7.949 7.949 7.572 0.377 RESID 55 (E): N 120.391 120.391 116.635 3.756 RESID 55 (E): HA 3.747 3.747 3.764 -0.017 RESID 55 (E): CA 59.405 59.405 58.164 1.241 RESID 55 (E): CB 29.718 29.718 29.453 0.265 RESID 55 (E): H 8.353 8.353 7.841 0.512 RESID 56 (K): N 118.327 118.327 115.678 2.649 RESID 56 (K): HA 4.034 4.034 4.282 -0.248 RESID 56 (K): CA 58.327 58.327 57.348 0.979 RESID 56 (K): CB 32.598 32.598 34.264 -1.666 RESID 56 (K): H 7.777 7.777 7.409 0.368 RESID 57 (T): N 112.519 112.519 112.628 -0.109 RESID 57 (T): HA 3.980 3.980 4.301 -0.321 RESID 57 (T): CA 63.471 63.471 62.191 1.280 RESID 57 (T): CB 69.515 69.515 70.039 -0.524 RESID 57 (T): H 7.488 7.488 8.061 -0.573 RESID 58 (G): N 108.258 108.258 108.665 -0.407 RESID 58 (G): CA 45.362 45.362 44.599 0.763 RESID 58 (G): H 7.663 7.663 6.822 0.841 RESID 59 (G): N 108.559 108.559 107.733 0.826 RESID 59 (G): CA 45.197 45.197 44.538 0.659 RESID 59 (G): H 8.089 8.089 7.614 0.475 RESID 60 (V): N 118.541 118.541 123.931 -5.390 RESID 60 (V): HA 3.842 3.842 3.478 0.364 RESID 60 (V): CA 63.930 63.930 64.457 -0.527 RESID 60 (V): CB 32.561 32.561 31.676 0.885 RESID 60 (V): H 8.238 8.238 7.767 0.471 RESID 61 (E): N 121.432 121.432 117.440 3.992 RESID 61 (E): HA 4.115 4.115 4.128 -0.013 RESID 61 (E): CA 57.782 57.782 58.111 -0.328 RESID 61 (E): CB 29.964 29.964 29.031 0.933 RESID 61 (E): H 8.424 8.424 8.198 0.226 RESID 62 (A): N 122.910 122.910 122.897 0.013 RESID 62 (A): HA 4.259 4.259 4.128 0.131 RESID 62 (A): CA 53.116 53.116 54.441 -1.325 RESID 62 (A): CB 19.474 19.474 18.616 0.858 RESID 62 (A): H 7.848 7.848 8.011 -0.163 RESID 63 (V): N 117.033 117.033 118.121 -1.088 RESID 63 (V): HA 3.997 3.997 3.727 0.270 RESID 63 (V): CA 62.868 62.868 65.074 -2.206 RESID 63 (V): CB 32.433 32.433 31.390 1.043 RESID 63 (V): H 7.784 7.784 7.902 -0.118 RESID 64 (K): N 122.623 122.623 119.463 3.160 RESID 64 (K): HA 4.292 4.292 4.084 0.208 RESID 64 (K): CA 56.524 56.524 57.782 -1.258 RESID 64 (K): CB 33.491 33.491 32.522 0.969 RESID 64 (K): H 7.874 7.874 8.203 -0.329 N HA C CA CB H RESID 4 (F): -0.047 -0.089 ----- 0.268 -0.658 -0.361 RESID 5 (Q): 0.852 -0.283 ----- -0.145 0.454 -0.554 RESID 6 (H): ----- -0.036 ----- -0.358 0.961 ----- RESID 7 (I): 10.217 -0.507 ----- 2.643 -2.750 0.368 RESID 8 (G): 5.562 ----- ----- 0.183 ----- -0.274 RESID 9 (H): 3.823 0.063 ----- 1.192 0.346 0.336 RESID 10 (V): 1.464 0.359 ----- 0.527 0.568 1.532 RESID 11 (G): -6.448 ----- ----- 2.556 ----- -0.215 RESID 12 (W): -0.610 -0.793 ----- 2.753 -0.275 0.118 RESID 13 (D): 5.705 0.135 ----- -0.537 1.736 -0.091 RESID 14 (P): ----- -0.600 ----- 0.444 0.083 ----- RESID 15 (N): -1.268 -0.087 ----- 0.936 0.251 0.423 RESID 16 (T): -0.319 0.007 ----- -0.623 -1.767 0.335 RESID 17 (G): 0.804 ----- ----- 1.193 ----- 0.814 RESID 18 (F): 0.411 -0.032 ----- 0.004 1.001 -0.102 RESID 19 (D): -6.261 -0.261 ----- -0.603 0.489 -0.878 RESID 20 (L): 3.129 0.074 ----- -1.191 -0.359 0.840 RESID 21 (N): -1.212 0.067 ----- -0.452 0.398 -0.359 RESID 22 (N): 1.577 0.027 ----- -0.340 -0.010 -0.637 RESID 23 (L): -0.912 0.229 ----- -0.394 0.958 -0.150 RESID 24 (D): 7.029 -0.054 ----- -0.345 1.641 0.338 RESID 25 (P): ----- -0.128 ----- 0.716 0.223 ----- RESID 26 (E): 0.998 -0.084 ----- 2.469 -0.684 0.757 RESID 27 (L): -2.114 0.051 ----- -1.017 -0.348 -0.069 RESID 28 (K): 0.222 -0.252 ----- 0.504 0.857 0.150 RESID 29 (N): -3.803 -0.018 ----- 0.590 0.343 0.066 RESID 30 (L): 0.660 0.040 ----- 0.349 -0.477 -0.475 RESID 31 (F): 0.587 0.366 ----- -1.700 -1.222 0.504 RESID 32 (D): 2.458 0.036 ----- 1.509 -0.743 0.481 RESID 33 (M): 2.000 -0.172 ----- 1.381 -0.153 0.877 RESID 34 (C): -3.437 0.222 ----- 0.781 0.076 -0.811 RESID 35 (G): -0.684 ----- ----- 1.911 ----- 0.078 RESID 36 (I): -0.713 0.209 ----- -1.986 0.024 -0.154 RESID 37 (S): 6.409 -0.088 ----- 1.199 1.732 0.558 RESID 38 (E): -2.084 -0.199 ----- 1.003 -0.149 -0.183 RESID 39 (A): -2.310 -0.107 ----- 0.858 0.025 0.306 RESID 40 (Q): 0.865 -0.178 ----- 2.331 1.407 -0.119 RESID 41 (L): -5.136 -0.257 ----- -1.111 1.295 -0.533 RESID 42 (K): -0.158 -0.060 ----- 0.419 -0.220 -0.214 RESID 43 (D): 0.253 -0.191 ----- 1.032 1.581 -0.378 RESID 44 (R): ----- -0.519 ----- 2.764 0.546 ----- RESID 45 (E): 1.026 -0.203 ----- 1.493 -0.415 0.130 RESID 46 (T): 0.714 -0.569 ----- 1.700 -1.492 1.424 RESID 47 (S): -2.179 -0.211 ----- 1.081 -0.348 0.143 RESID 48 (K): 1.389 0.115 ----- 0.594 0.587 -0.548 RESID 49 (V): -0.357 0.086 ----- -0.172 -0.074 -0.269 RESID 50 (I): -0.023 -0.194 ----- 0.951 0.903 -0.277 RESID 51 (Y): 1.037 -0.362 ----- 2.671 -0.276 0.475 RESID 52 (D): -1.151 0.309 ----- 0.210 0.157 0.500 RESID 53 (F): -1.190 -0.503 ----- 0.756 -0.787 -0.236 RESID 54 (I): 2.045 -0.018 ----- -1.300 -0.759 0.377 RESID 55 (E): 3.756 -0.017 ----- 1.241 0.265 0.512 RESID 56 (K): 2.649 -0.248 ----- 0.979 -1.666 0.368 RESID 57 (T): -0.109 -0.321 ----- 1.280 -0.524 -0.573 RESID 58 (G): -0.407 ----- ----- 0.763 ----- 0.841 RESID 59 (G): 0.826 ----- ----- 0.659 ----- 0.475 RESID 60 (V): -5.390 0.364 ----- -0.527 0.885 0.471 RESID 61 (E): 3.992 -0.013 ----- -0.328 0.933 0.226 RESID 62 (A): 0.013 0.131 ----- -1.325 0.858 -0.163 RESID 63 (V): -1.088 0.270 ----- -2.206 1.043 -0.118 RESID 64 (K): 3.160 0.208 ----- -1.258 0.969 -0.329 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 57 Average Difference: -0.460 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 68 Average Difference: 0.050 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 62 Average Difference: -0.484 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 56 Average Difference: -0.117 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 57 Average Difference: -0.101 +/- 0.512 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.228 -0.569 RESID 3 (N): CA 53.510 53.510 52.438 1.072 RESID 3 (N): CB 39.050 39.050 38.854 0.196 RESID 4 (F): N 119.754 119.754 120.245 -0.491 RESID 4 (F): HA 4.560 4.560 4.484 0.076 RESID 4 (F): CA 57.986 57.986 58.349 -0.363 RESID 4 (F): CB 39.494 39.494 39.910 -0.416 RESID 4 (F): H 8.250 8.250 8.447 -0.197 RESID 5 (Q): N 121.417 121.417 121.298 0.119 RESID 5 (Q): HA 4.207 4.207 4.421 -0.214 RESID 5 (Q): CA 56.411 56.411 57.569 -1.158 RESID 5 (Q): CB 29.622 29.622 28.776 0.845 RESID 5 (Q): H 8.279 8.279 8.928 -0.649 RESID 6 (H): HA 4.596 4.596 4.606 -0.010 RESID 6 (H): CA 56.535 56.535 57.167 -0.632 RESID 6 (H): CB 30.976 30.976 30.026 0.950 RESID 7 (I): N 121.869 121.869 111.083 10.786 RESID 7 (I): HA 4.129 4.129 4.625 -0.496 RESID 7 (I): CA 61.583 61.583 59.355 2.228 RESID 7 (I): CB 38.732 38.732 40.989 -2.257 RESID 7 (I): H 7.925 7.925 7.592 0.333 RESID 8 (G): N 112.522 112.522 106.107 6.415 RESID 8 (G): CA 45.530 45.530 45.164 0.366 RESID 8 (G): H 8.536 8.536 8.629 -0.093 RESID 9 (H): N 119.940 119.940 115.814 4.126 RESID 9 (H): HA 4.718 4.718 4.641 0.077 RESID 9 (H): CA 56.736 56.736 55.554 1.182 RESID 9 (H): CB 31.278 31.278 30.893 0.385 RESID 9 (H): H 8.296 8.296 7.935 0.361 RESID 10 (V): N 123.124 123.124 121.566 1.558 RESID 10 (V): HA 4.183 4.183 3.880 0.303 RESID 10 (V): CA 62.819 62.819 62.628 0.191 RESID 10 (V): CB 33.138 33.138 32.777 0.361 RESID 10 (V): H 8.352 8.352 6.824 1.528 RESID 11 (G): N 111.709 111.709 117.721 -6.012 RESID 11 (G): CA 46.755 46.755 44.406 2.349 RESID 11 (G): H 8.551 8.551 8.636 -0.085 RESID 12 (W): N 124.308 124.308 125.356 -1.048 RESID 12 (W): HA 4.210 4.210 5.049 -0.839 RESID 12 (W): CA 57.890 57.890 55.406 2.484 RESID 12 (W): CB 31.341 31.341 31.758 -0.417 RESID 12 (W): H 7.827 7.827 7.961 -0.134 RESID 13 (D): N 129.079 129.079 123.176 5.903 RESID 13 (D): HA 4.333 4.333 4.173 0.160 RESID 13 (D): CA 50.190 50.190 50.701 -0.511 RESID 13 (D): CB 45.696 45.696 43.916 1.780 RESID 13 (D): H 6.916 6.916 7.116 -0.200 RESID 14 (P): HA 3.543 3.543 4.184 -0.641 RESID 14 (P): CA 63.745 63.745 63.944 -0.199 RESID 14 (P): CB 32.054 32.054 31.792 0.262 RESID 15 (N): N 113.293 113.293 115.163 -1.870 RESID 15 (N): HA 4.676 4.676 4.755 -0.079 RESID 15 (N): CA 54.799 54.799 54.557 0.242 RESID 15 (N): CB 40.182 40.182 40.333 -0.151 RESID 15 (N): H 8.460 8.460 8.193 0.268 RESID 16 (T): N 108.071 108.071 109.109 -1.038 RESID 16 (T): HA 4.404 4.404 4.522 -0.118 RESID 16 (T): CA 61.460 61.460 61.697 -0.237 RESID 16 (T): CB 69.888 69.888 71.209 -1.321 RESID 16 (T): H 7.713 7.713 7.336 0.377 RESID 17 (G): N 110.601 110.601 110.353 0.248 RESID 17 (G): CA 45.609 45.609 44.294 1.315 RESID 17 (G): H 7.915 7.915 7.442 0.473 RESID 18 (F): N 121.088 121.088 120.872 0.216 RESID 18 (F): HA 4.689 4.689 4.763 -0.074 RESID 18 (F): CA 60.189 60.189 60.171 0.018 RESID 18 (F): CB 40.643 40.643 39.611 1.032 RESID 18 (F): H 8.655 8.655 8.706 -0.051 RESID 19 (D): N 119.354 119.354 125.916 -6.562 RESID 19 (D): HA 4.627 4.627 4.854 -0.227 RESID 19 (D): CA 52.862 52.862 53.841 -0.979 RESID 19 (D): CB 40.252 40.252 39.861 0.391 RESID 19 (D): H 8.312 8.312 9.100 -0.788 RESID 20 (L): N 125.509 125.509 122.135 3.374 RESID 20 (L): HA 4.102 4.102 4.053 0.049 RESID 20 (L): CA 56.988 56.988 58.227 -1.239 RESID 20 (L): CB 40.571 40.571 40.900 -0.329 RESID 20 (L): H 8.587 8.587 7.759 0.828 RESID 21 (N): N 115.731 115.731 117.167 -1.436 RESID 21 (N): HA 4.622 4.622 4.573 0.049 RESID 21 (N): CA 55.082 55.082 55.262 -0.180 RESID 21 (N): CB 38.806 38.806 38.186 0.620 RESID 21 (N): H 8.288 8.288 8.610 -0.322 RESID 22 (N): N 117.144 117.144 115.901 1.243 RESID 22 (N): HA 4.917 4.917 4.887 0.030 RESID 22 (N): CA 52.645 52.645 52.914 -0.269 RESID 22 (N): CB 40.144 40.144 40.305 -0.161 RESID 22 (N): H 7.441 7.441 8.065 -0.624 RESID 23 (L): N 122.074 122.074 122.938 -0.864 RESID 23 (L): HA 4.458 4.458 4.234 0.224 RESID 23 (L): CA 54.960 54.960 55.332 -0.372 RESID 23 (L): CB 43.681 43.681 42.737 0.944 RESID 23 (L): H 7.228 7.228 7.392 -0.164 RESID 24 (D): N 129.079 129.079 121.982 7.097 RESID 24 (D): HA 4.670 4.670 4.736 -0.066 RESID 24 (D): CA 53.367 53.367 53.545 -0.178 RESID 24 (D): CB 43.206 43.206 41.534 1.672 RESID 24 (D): H 8.835 8.835 8.494 0.341 RESID 25 (P): HA 4.170 4.170 4.301 -0.131 RESID 25 (P): CA 65.462 65.462 64.753 0.709 RESID 25 (P): CB 32.552 32.552 32.357 0.195 RESID 26 (E): N 117.892 117.892 115.969 1.923 RESID 26 (E): HA 4.207 4.207 4.368 -0.161 RESID 26 (E): CA 59.233 59.233 56.329 2.904 RESID 26 (E): CB 29.400 29.400 29.782 -0.382 RESID 26 (E): H 8.882 8.882 8.204 0.678 RESID 27 (L): N 119.616 119.616 121.506 -1.890 RESID 27 (L): HA 3.670 3.670 3.692 -0.022 RESID 27 (L): CA 56.861 56.861 57.752 -0.891 RESID 27 (L): CB 41.014 41.014 41.376 -0.362 RESID 27 (L): H 7.433 7.433 7.474 -0.041 RESID 28 (K): N 118.343 118.343 118.673 -0.330 RESID 28 (K): HA 3.699 3.699 3.906 -0.207 RESID 28 (K): CA 59.894 59.894 59.087 0.807 RESID 28 (K): CB 32.160 32.160 31.172 0.988 RESID 28 (K): H 7.828 7.828 7.678 0.150 RESID 29 (N): N 115.568 115.568 119.169 -3.601 RESID 29 (N): HA 4.435 4.435 4.463 -0.028 RESID 29 (N): CA 56.306 56.306 55.710 0.596 RESID 29 (N): CB 38.274 38.274 38.056 0.218 RESID 29 (N): H 7.909 7.909 7.879 0.030 RESID 30 (L): N 122.071 122.071 121.372 0.699 RESID 30 (L): HA 4.024 4.024 4.005 0.019 RESID 30 (L): CA 58.413 58.413 57.934 0.479 RESID 30 (L): CB 41.134 41.134 41.599 -0.465 RESID 30 (L): H 7.498 7.498 7.771 -0.273 RESID 31 (F): N 118.487 118.487 117.874 0.613 RESID 31 (F): HA 4.377 4.377 4.021 0.356 RESID 31 (F): CA 57.992 57.992 59.621 -1.629 RESID 31 (F): CB 36.348 36.348 37.525 -1.177 RESID 31 (F): H 8.253 8.253 7.879 0.374 RESID 32 (D): N 120.175 120.175 117.823 2.352 RESID 32 (D): HA 4.485 4.485 4.433 0.052 RESID 32 (D): CA 57.722 57.722 56.397 1.325 RESID 32 (D): CB 40.526 40.526 41.273 -0.747 RESID 32 (D): H 8.687 8.687 8.146 0.541 RESID 33 (M): N 120.656 120.656 118.929 1.727 RESID 33 (M): HA 4.197 4.197 4.319 -0.122 RESID 33 (M): CA 59.128 59.128 57.584 1.544 RESID 33 (M): CB 33.069 33.069 32.943 0.126 RESID 33 (M): H 8.416 8.416 7.245 1.171 RESID 34 (C): N 114.156 114.156 116.918 -2.762 RESID 34 (C): HA 4.463 4.463 4.292 0.171 RESID 34 (C): CA 61.223 61.223 60.511 0.712 RESID 34 (C): CB 29.171 29.171 29.017 0.154 RESID 34 (C): H 7.517 7.517 8.360 -0.843 RESID 35 (G): N 106.854 106.854 107.900 -1.046 RESID 35 (G): CA 46.611 46.611 44.733 1.878 RESID 35 (G): H 7.781 7.781 7.690 0.091 RESID 36 (I): N 121.036 121.036 121.666 -0.630 RESID 36 (I): HA 4.233 4.233 4.045 0.188 RESID 36 (I): CA 60.634 60.634 62.663 -2.029 RESID 36 (I): CB 38.775 38.775 38.730 0.045 RESID 36 (I): H 7.726 7.726 7.869 -0.143 RESID 37 (S): N 124.416 124.416 117.865 6.551 RESID 37 (S): HA 4.610 4.610 4.705 -0.095 RESID 37 (S): CA 56.936 56.936 55.723 1.213 RESID 37 (S): CB 66.482 66.482 64.745 1.737 RESID 37 (S): H 8.773 8.773 8.260 0.513 RESID 38 (E): N 120.224 120.224 121.862 -1.638 RESID 38 (E): HA 3.830 3.830 3.977 -0.147 RESID 38 (E): CA 60.838 60.838 59.808 1.030 RESID 38 (E): CB 29.232 29.232 29.671 -0.439 RESID 38 (E): H 8.907 8.907 9.083 -0.176 RESID 39 (A): N 118.688 118.688 120.945 -2.257 RESID 39 (A): HA 4.034 4.034 4.146 -0.112 RESID 39 (A): CA 55.386 55.386 54.484 0.902 RESID 39 (A): CB 18.254 18.254 18.160 0.094 RESID 39 (A): H 8.086 8.086 8.033 0.053 RESID 40 (Q): N 117.818 117.818 117.083 0.735 RESID 40 (Q): HA 3.981 3.981 4.141 -0.160 RESID 40 (Q): CA 59.875 59.875 57.532 2.343 RESID 40 (Q): CB 30.184 30.184 28.950 1.234 RESID 40 (Q): H 7.595 7.595 7.672 -0.077 RESID 41 (L): N 115.183 115.183 118.702 -3.519 RESID 41 (L): HA 4.028 4.028 4.286 -0.258 RESID 41 (L): CA 56.582 56.582 57.604 -1.022 RESID 41 (L): CB 42.352 42.352 41.082 1.270 RESID 41 (L): H 7.402 7.402 7.872 -0.470 RESID 42 (K): N 115.853 115.853 115.662 0.191 RESID 42 (K): HA 4.668 4.668 4.729 -0.061 RESID 42 (K): CA 55.062 55.062 54.893 0.169 RESID 42 (K): CB 32.042 32.042 32.460 -0.418 RESID 42 (K): H 7.399 7.399 7.571 -0.172 RESID 43 (D): N 121.181 121.181 121.282 -0.101 RESID 43 (D): HA 4.599 4.599 4.727 -0.128 RESID 43 (D): CA 54.371 54.371 53.483 0.888 RESID 43 (D): CB 43.719 43.719 42.015 1.704 RESID 43 (D): H 7.276 7.276 7.577 -0.301 RESID 44 (R): HA 3.771 3.771 4.288 -0.517 RESID 44 (R): CA 61.165 61.165 58.463 2.702 RESID 44 (R): CB 30.543 30.543 29.995 0.548 RESID 45 (E): N 117.751 117.751 116.232 1.519 RESID 45 (E): HA 4.273 4.273 4.513 -0.240 RESID 45 (E): CA 59.493 59.493 57.885 1.608 RESID 45 (E): CB 29.876 29.876 30.280 -0.404 RESID 45 (E): H 8.407 8.407 8.388 0.019 RESID 46 (T): N 116.994 116.994 115.949 1.045 RESID 46 (T): HA 3.841 3.841 4.389 -0.548 RESID 46 (T): CA 67.321 67.321 65.486 1.835 RESID 46 (T): CB 68.156 68.156 69.489 -1.333 RESID 46 (T): H 8.974 8.974 7.651 1.323 RESID 47 (S): N 116.278 116.278 118.706 -2.428 RESID 47 (S): HA 4.074 4.074 4.256 -0.182 RESID 47 (S): CA 63.423 63.423 62.305 1.118 RESID 47 (S): CB 62.888 62.888 63.117 -0.229 RESID 47 (S): H 8.708 8.708 8.517 0.191 RESID 48 (K): N 124.024 124.024 122.615 1.409 RESID 48 (K): HA 3.712 3.712 3.581 0.131 RESID 48 (K): CA 59.480 59.480 58.902 0.578 RESID 48 (K): CB 32.541 32.541 31.971 0.570 RESID 48 (K): H 7.240 7.240 7.784 -0.544 RESID 49 (V): N 118.732 118.732 119.111 -0.379 RESID 49 (V): HA 3.773 3.773 3.682 0.091 RESID 49 (V): CA 66.003 66.003 66.228 -0.225 RESID 49 (V): CB 31.694 31.694 31.759 -0.065 RESID 49 (V): H 7.175 7.175 7.448 -0.273 RESID 50 (I): N 119.959 119.959 119.946 0.013 RESID 50 (I): HA 3.470 3.470 3.652 -0.182 RESID 50 (I): CA 66.399 66.399 65.439 0.960 RESID 50 (I): CB 38.760 38.760 37.849 0.911 RESID 50 (I): H 7.641 7.641 7.837 -0.196 RESID 51 (Y): N 121.750 121.750 120.747 1.003 RESID 51 (Y): HA 3.769 3.769 4.119 -0.350 RESID 51 (Y): CA 62.919 62.919 60.720 2.199 RESID 51 (Y): CB 37.249 37.249 37.582 -0.333 RESID 51 (Y): H 8.987 8.987 8.518 0.469 RESID 52 (D): N 118.156 118.156 119.264 -1.108 RESID 52 (D): HA 4.104 4.104 3.796 0.308 RESID 52 (D): CA 57.434 57.434 57.116 0.318 RESID 52 (D): CB 40.679 40.679 40.558 0.121 RESID 52 (D): H 8.488 8.488 8.030 0.458 RESID 53 (F): N 118.287 118.287 118.783 -0.496 RESID 53 (F): HA 3.612 3.612 4.109 -0.497 RESID 53 (F): CA 61.888 61.888 61.021 0.867 RESID 53 (F): CB 38.478 38.478 39.416 -0.938 RESID 53 (F): H 7.294 7.294 7.540 -0.246 RESID 54 (I): N 121.343 121.343 119.210 2.133 RESID 54 (I): HA 3.286 3.286 3.288 -0.002 RESID 54 (I): CA 64.047 64.047 65.202 -1.155 RESID 54 (I): CB 37.125 37.125 37.857 -0.732 RESID 54 (I): H 7.949 7.949 7.523 0.426 RESID 55 (E): N 120.391 120.391 116.306 4.085 RESID 55 (E): HA 3.747 3.747 3.754 -0.007 RESID 55 (E): CA 59.405 59.405 58.010 1.395 RESID 55 (E): CB 29.718 29.718 29.465 0.253 RESID 55 (E): H 8.353 8.353 7.706 0.647 RESID 56 (K): N 118.327 118.327 115.012 3.315 RESID 56 (K): HA 4.034 4.034 4.353 -0.319 RESID 56 (K): CA 58.327 58.327 57.275 1.052 RESID 56 (K): CB 32.598 32.598 34.316 -1.718 RESID 56 (K): H 7.777 7.777 7.394 0.383 RESID 57 (T): N 112.519 112.519 113.003 -0.484 RESID 57 (T): HA 3.980 3.980 4.381 -0.401 RESID 57 (T): CA 63.471 63.471 62.631 0.840 RESID 57 (T): CB 69.515 69.515 71.212 -1.697 RESID 57 (T): H 7.488 7.488 8.028 -0.540 RESID 58 (G): N 108.258 108.258 108.960 -0.702 RESID 58 (G): CA 45.362 45.362 44.928 0.434 RESID 58 (G): H 7.663 7.663 7.093 0.570 RESID 59 (G): N 108.559 108.559 107.556 1.003 RESID 59 (G): CA 45.197 45.197 44.381 0.816 RESID 59 (G): H 8.089 8.089 7.688 0.401 RESID 60 (V): N 118.541 118.541 124.516 -5.975 RESID 60 (V): HA 3.842 3.842 3.478 0.364 RESID 60 (V): CA 63.930 63.930 65.090 -1.160 RESID 60 (V): CB 32.561 32.561 31.475 1.086 RESID 60 (V): H 8.238 8.238 7.763 0.475 RESID 61 (E): N 121.432 121.432 118.202 3.230 RESID 61 (E): HA 4.115 4.115 4.108 0.007 RESID 61 (E): CA 57.782 57.782 58.208 -0.425 RESID 61 (E): CB 29.964 29.964 29.034 0.930 RESID 61 (E): H 8.424 8.424 8.414 0.010 RESID 62 (A): N 122.910 122.910 122.465 0.445 RESID 62 (A): HA 4.259 4.259 4.189 0.070 RESID 62 (A): CA 53.116 53.116 54.360 -1.244 RESID 62 (A): CB 19.474 19.474 18.724 0.750 RESID 62 (A): H 7.848 7.848 7.823 0.025 RESID 63 (V): N 117.033 117.033 117.788 -0.755 RESID 63 (V): HA 3.997 3.997 3.730 0.267 RESID 63 (V): CA 62.868 62.868 65.178 -2.310 RESID 63 (V): CB 32.433 32.433 30.930 1.503 RESID 63 (V): H 7.784 7.784 8.285 -0.501 RESID 64 (K): N 122.623 122.623 119.662 2.961 RESID 64 (K): HA 4.292 4.292 4.098 0.194 RESID 64 (K): CA 56.524 56.524 57.066 -0.542 RESID 64 (K): CB 33.491 33.491 32.463 1.028 RESID 64 (K): H 7.874 7.874 8.211 -0.337 N HA C CA CB H RESID 4 (F): -0.491 0.076 ----- -0.363 -0.416 -0.197 RESID 5 (Q): 0.119 -0.214 ----- -1.158 0.845 -0.649 RESID 6 (H): ----- -0.010 ----- -0.632 0.950 ----- RESID 7 (I): 10.786 -0.496 ----- 2.228 -2.257 0.333 RESID 8 (G): 6.415 ----- ----- 0.366 ----- -0.093 RESID 9 (H): 4.126 0.077 ----- 1.182 0.385 0.361 RESID 10 (V): 1.558 0.303 ----- 0.191 0.361 1.528 RESID 11 (G): -6.012 ----- ----- 2.349 ----- -0.085 RESID 12 (W): -1.048 -0.839 ----- 2.484 -0.417 -0.134 RESID 13 (D): 5.903 0.160 ----- -0.511 1.780 -0.200 RESID 14 (P): ----- -0.641 ----- -0.199 0.262 ----- RESID 15 (N): -1.870 -0.079 ----- 0.242 -0.151 0.268 RESID 16 (T): -1.038 -0.118 ----- -0.237 -1.321 0.377 RESID 17 (G): 0.248 ----- ----- 1.315 ----- 0.473 RESID 18 (F): 0.216 -0.074 ----- 0.018 1.032 -0.051 RESID 19 (D): -6.562 -0.227 ----- -0.979 0.391 -0.788 RESID 20 (L): 3.374 0.049 ----- -1.239 -0.329 0.828 RESID 21 (N): -1.436 0.049 ----- -0.180 0.620 -0.322 RESID 22 (N): 1.243 0.030 ----- -0.269 -0.161 -0.624 RESID 23 (L): -0.864 0.224 ----- -0.372 0.944 -0.164 RESID 24 (D): 7.097 -0.066 ----- -0.178 1.672 0.341 RESID 25 (P): ----- -0.131 ----- 0.709 0.195 ----- RESID 26 (E): 1.923 -0.161 ----- 2.904 -0.382 0.678 RESID 27 (L): -1.890 -0.022 ----- -0.891 -0.362 -0.041 RESID 28 (K): -0.330 -0.207 ----- 0.807 0.988 0.150 RESID 29 (N): -3.601 -0.028 ----- 0.596 0.218 0.030 RESID 30 (L): 0.699 0.019 ----- 0.479 -0.465 -0.273 RESID 31 (F): 0.613 0.356 ----- -1.629 -1.177 0.374 RESID 32 (D): 2.352 0.052 ----- 1.325 -0.747 0.541 RESID 33 (M): 1.727 -0.122 ----- 1.544 0.126 1.171 RESID 34 (C): -2.762 0.171 ----- 0.712 0.154 -0.843 RESID 35 (G): -1.046 ----- ----- 1.878 ----- 0.091 RESID 36 (I): -0.630 0.188 ----- -2.029 0.045 -0.143 RESID 37 (S): 6.551 -0.095 ----- 1.213 1.737 0.513 RESID 38 (E): -1.638 -0.147 ----- 1.030 -0.439 -0.176 RESID 39 (A): -2.257 -0.112 ----- 0.902 0.094 0.053 RESID 40 (Q): 0.735 -0.160 ----- 2.343 1.234 -0.077 RESID 41 (L): -3.519 -0.258 ----- -1.022 1.270 -0.470 RESID 42 (K): 0.191 -0.061 ----- 0.169 -0.418 -0.172 RESID 43 (D): -0.101 -0.128 ----- 0.888 1.704 -0.301 RESID 44 (R): ----- -0.517 ----- 2.702 0.548 ----- RESID 45 (E): 1.519 -0.240 ----- 1.608 -0.404 0.019 RESID 46 (T): 1.045 -0.548 ----- 1.835 -1.333 1.323 RESID 47 (S): -2.428 -0.182 ----- 1.118 -0.229 0.191 RESID 48 (K): 1.409 0.131 ----- 0.578 0.570 -0.544 RESID 49 (V): -0.379 0.091 ----- -0.225 -0.065 -0.273 RESID 50 (I): 0.013 -0.182 ----- 0.960 0.911 -0.196 RESID 51 (Y): 1.003 -0.350 ----- 2.199 -0.333 0.469 RESID 52 (D): -1.108 0.308 ----- 0.318 0.121 0.458 RESID 53 (F): -0.496 -0.497 ----- 0.867 -0.938 -0.246 RESID 54 (I): 2.133 -0.002 ----- -1.155 -0.732 0.426 RESID 55 (E): 4.085 -0.007 ----- 1.395 0.253 0.647 RESID 56 (K): 3.315 -0.319 ----- 1.052 -1.718 0.383 RESID 57 (T): -0.484 -0.401 ----- 0.840 -1.697 -0.540 RESID 58 (G): -0.702 ----- ----- 0.434 ----- 0.570 RESID 59 (G): 1.003 ----- ----- 0.816 ----- 0.401 RESID 60 (V): -5.975 0.364 ----- -1.160 1.086 0.475 RESID 61 (E): 3.230 0.007 ----- -0.425 0.930 0.010 RESID 62 (A): 0.445 0.070 ----- -1.244 0.750 0.025 RESID 63 (V): -0.755 0.267 ----- -2.310 1.503 -0.501 RESID 64 (K): 2.961 0.194 ----- -0.542 1.028 -0.337 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 57 Average Difference: -0.502 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 68 Average Difference: 0.063 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 62 Average Difference: -0.431 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 56 Average Difference: -0.150 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 57 Average Difference: -0.089 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.198 -0.539 RESID 3 (N): CA 53.510 53.510 52.563 0.946 RESID 3 (N): CB 39.050 39.050 39.715 -0.665 RESID 4 (F): N 119.754 119.754 121.363 -1.609 RESID 4 (F): HA 4.560 4.560 4.508 0.052 RESID 4 (F): CA 57.986 57.986 59.474 -1.488 RESID 4 (F): CB 39.494 39.494 40.130 -0.636 RESID 4 (F): H 8.250 8.250 8.493 -0.243 RESID 5 (Q): N 121.417 121.417 121.256 0.161 RESID 5 (Q): HA 4.207 4.207 4.498 -0.291 RESID 5 (Q): CA 56.411 56.411 56.763 -0.352 RESID 5 (Q): CB 29.622 29.622 28.869 0.753 RESID 5 (Q): H 8.279 8.279 8.950 -0.671 RESID 6 (H): HA 4.596 4.596 4.602 -0.006 RESID 6 (H): CA 56.535 56.535 56.447 0.088 RESID 6 (H): CB 30.976 30.976 29.761 1.215 RESID 7 (I): N 121.869 121.869 112.372 9.497 RESID 7 (I): HA 4.129 4.129 4.733 -0.604 RESID 7 (I): CA 61.583 61.583 60.198 1.385 RESID 7 (I): CB 38.732 38.732 42.005 -3.273 RESID 7 (I): H 7.925 7.925 7.648 0.277 RESID 8 (G): N 112.522 112.522 108.432 4.090 RESID 8 (G): CA 45.530 45.530 45.694 -0.164 RESID 8 (G): H 8.536 8.536 8.793 -0.257 RESID 9 (H): N 119.940 119.940 118.905 1.035 RESID 9 (H): HA 4.718 4.718 4.311 0.407 RESID 9 (H): CA 56.736 56.736 57.481 -0.745 RESID 9 (H): CB 31.278 31.278 29.556 1.722 RESID 9 (H): H 8.296 8.296 8.502 -0.206 RESID 10 (V): N 123.124 123.124 118.617 4.507 RESID 10 (V): HA 4.183 4.183 3.714 0.469 RESID 10 (V): CA 62.819 62.819 62.668 0.151 RESID 10 (V): CB 33.138 33.138 31.691 1.447 RESID 10 (V): H 8.352 8.352 7.350 1.002 RESID 11 (G): N 111.709 111.709 106.957 4.752 RESID 11 (G): CA 46.755 46.755 45.541 1.214 RESID 11 (G): H 8.551 8.551 7.524 1.027 RESID 12 (W): N 124.308 124.308 121.879 2.429 RESID 12 (W): HA 4.210 4.210 4.276 -0.066 RESID 12 (W): CA 57.890 57.890 57.000 0.890 RESID 12 (W): CB 31.341 31.341 30.085 1.256 RESID 12 (W): H 7.827 7.827 7.613 0.214 RESID 13 (D): N 129.079 129.079 125.157 3.922 RESID 13 (D): HA 4.333 4.333 4.194 0.139 RESID 13 (D): CA 50.190 50.190 51.260 -1.069 RESID 13 (D): CB 45.696 45.696 43.050 2.646 RESID 13 (D): H 6.916 6.916 6.908 0.008 RESID 14 (P): HA 3.543 3.543 4.112 -0.569 RESID 14 (P): CA 63.745 63.745 63.637 0.108 RESID 14 (P): CB 32.054 32.054 32.069 -0.015 RESID 15 (N): N 113.293 113.293 113.674 -0.381 RESID 15 (N): HA 4.676 4.676 4.736 -0.060 RESID 15 (N): CA 54.799 54.799 54.063 0.736 RESID 15 (N): CB 40.182 40.182 40.149 0.033 RESID 15 (N): H 8.460 8.460 8.154 0.306 RESID 16 (T): N 108.071 108.071 108.509 -0.438 RESID 16 (T): HA 4.404 4.404 4.391 0.013 RESID 16 (T): CA 61.460 61.460 61.967 -0.507 RESID 16 (T): CB 69.888 69.888 71.737 -1.849 RESID 16 (T): H 7.713 7.713 7.364 0.349 RESID 17 (G): N 110.601 110.601 109.934 0.667 RESID 17 (G): CA 45.609 45.609 44.277 1.332 RESID 17 (G): H 7.915 7.915 7.165 0.750 RESID 18 (F): N 121.088 121.088 121.525 -0.437 RESID 18 (F): HA 4.689 4.689 4.456 0.233 RESID 18 (F): CA 60.189 60.189 60.120 0.069 RESID 18 (F): CB 40.643 40.643 39.489 1.154 RESID 18 (F): H 8.655 8.655 8.685 -0.030 RESID 19 (D): N 119.354 119.354 124.487 -5.133 RESID 19 (D): HA 4.627 4.627 4.611 0.016 RESID 19 (D): CA 52.862 52.862 52.893 -0.031 RESID 19 (D): CB 40.252 40.252 39.301 0.951 RESID 19 (D): H 8.312 8.312 9.047 -0.735 RESID 20 (L): N 125.509 125.509 122.358 3.151 RESID 20 (L): HA 4.102 4.102 3.976 0.126 RESID 20 (L): CA 56.988 56.988 57.888 -0.900 RESID 20 (L): CB 40.571 40.571 40.467 0.104 RESID 20 (L): H 8.587 8.587 8.016 0.571 RESID 21 (N): N 115.731 115.731 117.044 -1.313 RESID 21 (N): HA 4.622 4.622 4.556 0.066 RESID 21 (N): CA 55.082 55.082 55.593 -0.510 RESID 21 (N): CB 38.806 38.806 38.465 0.341 RESID 21 (N): H 8.288 8.288 8.630 -0.342 RESID 22 (N): N 117.144 117.144 115.002 2.142 RESID 22 (N): HA 4.917 4.917 4.883 0.034 RESID 22 (N): CA 52.645 52.645 52.746 -0.101 RESID 22 (N): CB 40.144 40.144 40.214 -0.070 RESID 22 (N): H 7.441 7.441 8.236 -0.795 RESID 23 (L): N 122.074 122.074 122.591 -0.517 RESID 23 (L): HA 4.458 4.458 4.303 0.155 RESID 23 (L): CA 54.960 54.960 55.902 -0.942 RESID 23 (L): CB 43.681 43.681 42.708 0.973 RESID 23 (L): H 7.228 7.228 7.415 -0.187 RESID 24 (D): N 129.079 129.079 122.125 6.954 RESID 24 (D): HA 4.670 4.670 4.714 -0.044 RESID 24 (D): CA 53.367 53.367 53.939 -0.572 RESID 24 (D): CB 43.206 43.206 41.691 1.514 RESID 24 (D): H 8.835 8.835 8.597 0.238 RESID 25 (P): HA 4.170 4.170 4.286 -0.116 RESID 25 (P): CA 65.462 65.462 64.827 0.635 RESID 25 (P): CB 32.552 32.552 32.311 0.241 RESID 26 (E): N 117.892 117.892 116.760 1.132 RESID 26 (E): HA 4.207 4.207 4.304 -0.097 RESID 26 (E): CA 59.233 59.233 56.841 2.392 RESID 26 (E): CB 29.400 29.400 30.312 -0.912 RESID 26 (E): H 8.882 8.882 8.183 0.699 RESID 27 (L): N 119.616 119.616 121.763 -2.147 RESID 27 (L): HA 3.670 3.670 3.686 -0.016 RESID 27 (L): CA 56.861 56.861 57.748 -0.887 RESID 27 (L): CB 41.014 41.014 41.344 -0.330 RESID 27 (L): H 7.433 7.433 7.561 -0.128 RESID 28 (K): N 118.343 118.343 118.289 0.054 RESID 28 (K): HA 3.699 3.699 3.982 -0.283 RESID 28 (K): CA 59.894 59.894 59.465 0.430 RESID 28 (K): CB 32.160 32.160 31.226 0.934 RESID 28 (K): H 7.828 7.828 7.643 0.185 RESID 29 (N): N 115.568 115.568 119.276 -3.708 RESID 29 (N): HA 4.435 4.435 4.492 -0.057 RESID 29 (N): CA 56.306 56.306 55.679 0.627 RESID 29 (N): CB 38.274 38.274 38.197 0.077 RESID 29 (N): H 7.909 7.909 7.811 0.098 RESID 30 (L): N 122.071 122.071 121.528 0.543 RESID 30 (L): HA 4.024 4.024 3.985 0.039 RESID 30 (L): CA 58.413 58.413 58.132 0.281 RESID 30 (L): CB 41.134 41.134 40.922 0.212 RESID 30 (L): H 7.498 7.498 8.061 -0.563 RESID 31 (F): N 118.487 118.487 118.161 0.326 RESID 31 (F): HA 4.377 4.377 4.038 0.339 RESID 31 (F): CA 57.992 57.992 60.478 -2.486 RESID 31 (F): CB 36.348 36.348 37.615 -1.268 RESID 31 (F): H 8.253 8.253 8.041 0.212 RESID 32 (D): N 120.175 120.175 118.025 2.150 RESID 32 (D): HA 4.485 4.485 4.486 -0.001 RESID 32 (D): CA 57.722 57.722 56.292 1.430 RESID 32 (D): CB 40.526 40.526 41.201 -0.675 RESID 32 (D): H 8.687 8.687 8.079 0.608 RESID 33 (M): N 120.656 120.656 119.009 1.647 RESID 33 (M): HA 4.197 4.197 4.248 -0.051 RESID 33 (M): CA 59.128 59.128 57.838 1.290 RESID 33 (M): CB 33.069 33.069 32.822 0.247 RESID 33 (M): H 8.416 8.416 7.239 1.177 RESID 34 (C): N 114.156 114.156 118.262 -4.106 RESID 34 (C): HA 4.463 4.463 4.276 0.187 RESID 34 (C): CA 61.223 61.223 60.466 0.757 RESID 34 (C): CB 29.171 29.171 28.977 0.195 RESID 34 (C): H 7.517 7.517 8.038 -0.521 RESID 35 (G): N 106.854 106.854 107.642 -0.788 RESID 35 (G): CA 46.611 46.611 44.659 1.952 RESID 35 (G): H 7.781 7.781 7.737 0.044 RESID 36 (I): N 121.036 121.036 121.817 -0.781 RESID 36 (I): HA 4.233 4.233 3.996 0.237 RESID 36 (I): CA 60.634 60.634 62.825 -2.191 RESID 36 (I): CB 38.775 38.775 38.692 0.083 RESID 36 (I): H 7.726 7.726 8.011 -0.285 RESID 37 (S): N 124.416 124.416 118.757 5.659 RESID 37 (S): HA 4.610 4.610 4.739 -0.129 RESID 37 (S): CA 56.936 56.936 55.657 1.279 RESID 37 (S): CB 66.482 66.482 64.707 1.775 RESID 37 (S): H 8.773 8.773 8.252 0.521 RESID 38 (E): N 120.224 120.224 122.409 -2.185 RESID 38 (E): HA 3.830 3.830 4.033 -0.203 RESID 38 (E): CA 60.838 60.838 59.721 1.117 RESID 38 (E): CB 29.232 29.232 29.342 -0.110 RESID 38 (E): H 8.907 8.907 9.094 -0.187 RESID 39 (A): N 118.688 118.688 121.202 -2.514 RESID 39 (A): HA 4.034 4.034 4.131 -0.097 RESID 39 (A): CA 55.386 55.386 54.556 0.831 RESID 39 (A): CB 18.254 18.254 18.261 -0.007 RESID 39 (A): H 8.086 8.086 7.632 0.454 RESID 40 (Q): N 117.818 117.818 116.876 0.942 RESID 40 (Q): HA 3.981 3.981 4.175 -0.194 RESID 40 (Q): CA 59.875 59.875 57.710 2.165 RESID 40 (Q): CB 30.184 30.184 28.883 1.301 RESID 40 (Q): H 7.595 7.595 7.635 -0.040 RESID 41 (L): N 115.183 115.183 120.397 -5.214 RESID 41 (L): HA 4.028 4.028 4.282 -0.254 RESID 41 (L): CA 56.582 56.582 57.626 -1.044 RESID 41 (L): CB 42.352 42.352 41.005 1.347 RESID 41 (L): H 7.402 7.402 7.920 -0.518 RESID 42 (K): N 115.853 115.853 115.756 0.097 RESID 42 (K): HA 4.668 4.668 4.714 -0.046 RESID 42 (K): CA 55.062 55.062 55.099 -0.036 RESID 42 (K): CB 32.042 32.042 32.533 -0.491 RESID 42 (K): H 7.399 7.399 7.542 -0.143 RESID 43 (D): N 121.181 121.181 121.242 -0.061 RESID 43 (D): HA 4.599 4.599 4.720 -0.121 RESID 43 (D): CA 54.371 54.371 53.543 0.828 RESID 43 (D): CB 43.719 43.719 41.990 1.729 RESID 43 (D): H 7.276 7.276 7.644 -0.368 RESID 44 (R): HA 3.771 3.771 4.283 -0.512 RESID 44 (R): CA 61.165 61.165 58.445 2.720 RESID 44 (R): CB 30.543 30.543 29.992 0.551 RESID 45 (E): N 117.751 117.751 115.967 1.784 RESID 45 (E): HA 4.273 4.273 4.520 -0.247 RESID 45 (E): CA 59.493 59.493 57.785 1.708 RESID 45 (E): CB 29.876 29.876 30.363 -0.487 RESID 45 (E): H 8.407 8.407 8.314 0.093 RESID 46 (T): N 116.994 116.994 116.251 0.743 RESID 46 (T): HA 3.841 3.841 4.429 -0.588 RESID 46 (T): CA 67.321 67.321 65.745 1.577 RESID 46 (T): CB 68.156 68.156 69.802 -1.646 RESID 46 (T): H 8.974 8.974 7.599 1.375 RESID 47 (S): N 116.278 116.278 118.446 -2.168 RESID 47 (S): HA 4.074 4.074 4.301 -0.227 RESID 47 (S): CA 63.423 63.423 62.383 1.040 RESID 47 (S): CB 62.888 62.888 63.071 -0.183 RESID 47 (S): H 8.708 8.708 8.543 0.165 RESID 48 (K): N 124.024 124.024 122.595 1.429 RESID 48 (K): HA 3.712 3.712 3.599 0.113 RESID 48 (K): CA 59.480 59.480 58.878 0.602 RESID 48 (K): CB 32.541 32.541 31.954 0.587 RESID 48 (K): H 7.240 7.240 7.781 -0.541 RESID 49 (V): N 118.732 118.732 119.093 -0.361 RESID 49 (V): HA 3.773 3.773 3.672 0.101 RESID 49 (V): CA 66.003 66.003 66.213 -0.210 RESID 49 (V): CB 31.694 31.694 31.746 -0.052 RESID 49 (V): H 7.175 7.175 7.519 -0.344 RESID 50 (I): N 119.959 119.959 119.882 0.077 RESID 50 (I): HA 3.470 3.470 3.666 -0.196 RESID 50 (I): CA 66.399 66.399 65.415 0.984 RESID 50 (I): CB 38.760 38.760 37.873 0.887 RESID 50 (I): H 7.641 7.641 7.796 -0.155 RESID 51 (Y): N 121.750 121.750 120.681 1.069 RESID 51 (Y): HA 3.769 3.769 4.122 -0.353 RESID 51 (Y): CA 62.919 62.919 60.192 2.727 RESID 51 (Y): CB 37.249 37.249 37.443 -0.194 RESID 51 (Y): H 8.987 8.987 8.534 0.453 RESID 52 (D): N 118.156 118.156 119.403 -1.247 RESID 52 (D): HA 4.104 4.104 3.766 0.338 RESID 52 (D): CA 57.434 57.434 57.212 0.222 RESID 52 (D): CB 40.679 40.679 40.522 0.157 RESID 52 (D): H 8.488 8.488 7.909 0.579 RESID 53 (F): N 118.287 118.287 118.873 -0.586 RESID 53 (F): HA 3.612 3.612 4.129 -0.517 RESID 53 (F): CA 61.888 61.888 60.975 0.913 RESID 53 (F): CB 38.478 38.478 39.408 -0.930 RESID 53 (F): H 7.294 7.294 7.404 -0.110 RESID 54 (I): N 121.343 121.343 119.495 1.848 RESID 54 (I): HA 3.286 3.286 3.311 -0.025 RESID 54 (I): CA 64.047 64.047 65.436 -1.389 RESID 54 (I): CB 37.125 37.125 37.991 -0.866 RESID 54 (I): H 7.949 7.949 7.565 0.384 RESID 55 (E): N 120.391 120.391 116.984 3.407 RESID 55 (E): HA 3.747 3.747 3.760 -0.013 RESID 55 (E): CA 59.405 59.405 58.508 0.897 RESID 55 (E): CB 29.718 29.718 29.465 0.253 RESID 55 (E): H 8.353 8.353 7.927 0.426 RESID 56 (K): N 118.327 118.327 113.566 4.761 RESID 56 (K): HA 4.034 4.034 4.303 -0.269 RESID 56 (K): CA 58.327 58.327 57.056 1.271 RESID 56 (K): CB 32.598 32.598 34.098 -1.500 RESID 56 (K): H 7.777 7.777 7.294 0.483 RESID 57 (T): N 112.519 112.519 113.088 -0.569 RESID 57 (T): HA 3.980 3.980 4.324 -0.344 RESID 57 (T): CA 63.471 63.471 62.188 1.283 RESID 57 (T): CB 69.515 69.515 70.362 -0.847 RESID 57 (T): H 7.488 7.488 7.929 -0.441 RESID 58 (G): N 108.258 108.258 108.930 -0.672 RESID 58 (G): CA 45.362 45.362 44.561 0.801 RESID 58 (G): H 7.663 7.663 7.069 0.594 RESID 59 (G): N 108.559 108.559 107.667 0.892 RESID 59 (G): CA 45.197 45.197 44.403 0.794 RESID 59 (G): H 8.089 8.089 7.701 0.388 RESID 60 (V): N 118.541 118.541 123.987 -5.446 RESID 60 (V): HA 3.842 3.842 3.580 0.262 RESID 60 (V): CA 63.930 63.930 64.692 -0.762 RESID 60 (V): CB 32.561 32.561 31.750 0.811 RESID 60 (V): H 8.238 8.238 7.998 0.240 RESID 61 (E): N 121.432 121.432 118.722 2.710 RESID 61 (E): HA 4.115 4.115 4.079 0.036 RESID 61 (E): CA 57.782 57.782 58.531 -0.748 RESID 61 (E): CB 29.964 29.964 28.698 1.266 RESID 61 (E): H 8.424 8.424 8.370 0.054 RESID 62 (A): N 122.910 122.910 122.440 0.470 RESID 62 (A): HA 4.259 4.259 4.166 0.093 RESID 62 (A): CA 53.116 53.116 54.238 -1.122 RESID 62 (A): CB 19.474 19.474 18.619 0.855 RESID 62 (A): H 7.848 7.848 7.679 0.169 RESID 63 (V): N 117.033 117.033 118.286 -1.253 RESID 63 (V): HA 3.997 3.997 3.728 0.269 RESID 63 (V): CA 62.868 62.868 65.385 -2.517 RESID 63 (V): CB 32.433 32.433 31.554 0.879 RESID 63 (V): H 7.784 7.784 8.089 -0.305 RESID 64 (K): N 122.623 122.623 118.746 3.877 RESID 64 (K): HA 4.292 4.292 4.142 0.150 RESID 64 (K): CA 56.524 56.524 57.456 -0.932 RESID 64 (K): CB 33.491 33.491 32.792 0.699 RESID 64 (K): H 7.874 7.874 8.216 -0.342 N HA C CA CB H RESID 4 (F): -1.609 0.052 ----- -1.488 -0.636 -0.243 RESID 5 (Q): 0.161 -0.291 ----- -0.352 0.753 -0.671 RESID 6 (H): ----- -0.006 ----- 0.088 1.215 ----- RESID 7 (I): 9.497 -0.604 ----- 1.385 -3.273 0.277 RESID 8 (G): 4.090 ----- ----- -0.164 ----- -0.257 RESID 9 (H): 1.035 0.407 ----- -0.745 1.722 -0.206 RESID 10 (V): 4.507 0.469 ----- 0.151 1.447 1.002 RESID 11 (G): 4.752 ----- ----- 1.214 ----- 1.027 RESID 12 (W): 2.429 -0.066 ----- 0.890 1.256 0.214 RESID 13 (D): 3.922 0.139 ----- -1.069 2.646 0.008 RESID 14 (P): ----- -0.569 ----- 0.108 -0.015 ----- RESID 15 (N): -0.381 -0.060 ----- 0.736 0.033 0.306 RESID 16 (T): -0.438 0.013 ----- -0.507 -1.849 0.349 RESID 17 (G): 0.667 ----- ----- 1.332 ----- 0.750 RESID 18 (F): -0.437 0.233 ----- 0.069 1.154 -0.030 RESID 19 (D): -5.133 0.016 ----- -0.031 0.951 -0.735 RESID 20 (L): 3.151 0.126 ----- -0.900 0.104 0.571 RESID 21 (N): -1.313 0.066 ----- -0.510 0.341 -0.342 RESID 22 (N): 2.142 0.034 ----- -0.101 -0.070 -0.795 RESID 23 (L): -0.517 0.155 ----- -0.942 0.973 -0.187 RESID 24 (D): 6.954 -0.044 ----- -0.572 1.514 0.238 RESID 25 (P): ----- -0.116 ----- 0.635 0.241 ----- RESID 26 (E): 1.132 -0.097 ----- 2.392 -0.912 0.699 RESID 27 (L): -2.147 -0.016 ----- -0.887 -0.330 -0.128 RESID 28 (K): 0.054 -0.283 ----- 0.430 0.934 0.185 RESID 29 (N): -3.708 -0.057 ----- 0.627 0.077 0.098 RESID 30 (L): 0.543 0.039 ----- 0.281 0.212 -0.563 RESID 31 (F): 0.326 0.339 ----- -2.486 -1.268 0.212 RESID 32 (D): 2.150 -0.001 ----- 1.430 -0.675 0.608 RESID 33 (M): 1.647 -0.051 ----- 1.290 0.247 1.177 RESID 34 (C): -4.106 0.187 ----- 0.757 0.195 -0.521 RESID 35 (G): -0.788 ----- ----- 1.952 ----- 0.044 RESID 36 (I): -0.781 0.237 ----- -2.191 0.083 -0.285 RESID 37 (S): 5.659 -0.129 ----- 1.279 1.775 0.521 RESID 38 (E): -2.185 -0.203 ----- 1.117 -0.110 -0.187 RESID 39 (A): -2.514 -0.097 ----- 0.831 -0.007 0.454 RESID 40 (Q): 0.942 -0.194 ----- 2.165 1.301 -0.040 RESID 41 (L): -5.214 -0.254 ----- -1.044 1.347 -0.518 RESID 42 (K): 0.097 -0.046 ----- -0.036 -0.491 -0.143 RESID 43 (D): -0.061 -0.121 ----- 0.828 1.729 -0.368 RESID 44 (R): ----- -0.512 ----- 2.720 0.551 ----- RESID 45 (E): 1.784 -0.247 ----- 1.708 -0.487 0.093 RESID 46 (T): 0.743 -0.588 ----- 1.577 -1.646 1.375 RESID 47 (S): -2.168 -0.227 ----- 1.040 -0.183 0.165 RESID 48 (K): 1.429 0.113 ----- 0.602 0.587 -0.541 RESID 49 (V): -0.361 0.101 ----- -0.210 -0.052 -0.344 RESID 50 (I): 0.077 -0.196 ----- 0.984 0.887 -0.155 RESID 51 (Y): 1.069 -0.353 ----- 2.727 -0.194 0.453 RESID 52 (D): -1.247 0.338 ----- 0.222 0.157 0.579 RESID 53 (F): -0.586 -0.517 ----- 0.913 -0.930 -0.110 RESID 54 (I): 1.848 -0.025 ----- -1.389 -0.866 0.384 RESID 55 (E): 3.407 -0.013 ----- 0.897 0.253 0.426 RESID 56 (K): 4.761 -0.269 ----- 1.271 -1.500 0.483 RESID 57 (T): -0.569 -0.344 ----- 1.283 -0.847 -0.441 RESID 58 (G): -0.672 ----- ----- 0.801 ----- 0.594 RESID 59 (G): 0.892 ----- ----- 0.794 ----- 0.388 RESID 60 (V): -5.446 0.262 ----- -0.762 0.811 0.240 RESID 61 (E): 2.710 0.036 ----- -0.748 1.266 0.054 RESID 62 (A): 0.470 0.093 ----- -1.122 0.855 0.169 RESID 63 (V): -1.253 0.269 ----- -2.517 0.879 -0.305 RESID 64 (K): 3.877 0.150 ----- -0.932 0.699 -0.342 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 57 Average Difference: -0.619 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 68 Average Difference: 0.024 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 62 Average Difference: -0.303 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 56 Average Difference: -0.218 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 57 Average Difference: -0.100 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.010 -0.351 RESID 3 (N): CA 53.510 53.510 53.061 0.449 RESID 3 (N): CB 39.050 39.050 38.925 0.125 RESID 4 (F): N 119.754 119.754 121.022 -1.268 RESID 4 (F): HA 4.560 4.560 4.834 -0.274 RESID 4 (F): CA 57.986 57.986 57.070 0.916 RESID 4 (F): CB 39.494 39.494 42.341 -2.847 RESID 4 (F): H 8.250 8.250 8.321 -0.071 RESID 5 (Q): N 121.417 121.417 120.697 0.720 RESID 5 (Q): HA 4.207 4.207 4.489 -0.282 RESID 5 (Q): CA 56.411 56.411 56.332 0.079 RESID 5 (Q): CB 29.622 29.622 28.951 0.670 RESID 5 (Q): H 8.279 8.279 8.840 -0.561 RESID 6 (H): HA 4.596 4.596 4.575 0.021 RESID 6 (H): CA 56.535 56.535 56.720 -0.185 RESID 6 (H): CB 30.976 30.976 29.912 1.064 RESID 7 (I): N 121.869 121.869 112.134 9.735 RESID 7 (I): HA 4.129 4.129 4.643 -0.514 RESID 7 (I): CA 61.583 61.583 60.159 1.424 RESID 7 (I): CB 38.732 38.732 41.084 -2.352 RESID 7 (I): H 7.925 7.925 7.662 0.263 RESID 8 (G): N 112.522 112.522 107.060 5.462 RESID 8 (G): CA 45.530 45.530 45.505 0.025 RESID 8 (G): H 8.536 8.536 8.740 -0.204 RESID 9 (H): N 119.940 119.940 118.628 1.312 RESID 9 (H): HA 4.718 4.718 4.369 0.349 RESID 9 (H): CA 56.736 56.736 57.366 -0.630 RESID 9 (H): CB 31.278 31.278 29.485 1.793 RESID 9 (H): H 8.296 8.296 8.443 -0.147 RESID 10 (V): N 123.124 123.124 120.250 2.874 RESID 10 (V): HA 4.183 4.183 3.884 0.299 RESID 10 (V): CA 62.819 62.819 62.702 0.117 RESID 10 (V): CB 33.138 33.138 31.886 1.252 RESID 10 (V): H 8.352 8.352 7.387 0.965 RESID 11 (G): N 111.709 111.709 113.615 -1.906 RESID 11 (G): CA 46.755 46.755 44.298 2.457 RESID 11 (G): H 8.551 8.551 8.107 0.444 RESID 12 (W): N 124.308 124.308 122.085 2.223 RESID 12 (W): HA 4.210 4.210 4.144 0.066 RESID 12 (W): CA 57.890 57.890 57.346 0.544 RESID 12 (W): CB 31.341 31.341 29.736 1.605 RESID 12 (W): H 7.827 7.827 7.450 0.377 RESID 13 (D): N 129.079 129.079 124.511 4.568 RESID 13 (D): HA 4.333 4.333 4.238 0.095 RESID 13 (D): CA 50.190 50.190 51.209 -1.019 RESID 13 (D): CB 45.696 45.696 43.023 2.672 RESID 13 (D): H 6.916 6.916 7.135 -0.219 RESID 14 (P): HA 3.543 3.543 4.090 -0.547 RESID 14 (P): CA 63.745 63.745 63.971 -0.226 RESID 14 (P): CB 32.054 32.054 31.769 0.285 RESID 15 (N): N 113.293 113.293 115.870 -2.577 RESID 15 (N): HA 4.676 4.676 4.708 -0.032 RESID 15 (N): CA 54.799 54.799 55.008 -0.209 RESID 15 (N): CB 40.182 40.182 39.589 0.593 RESID 15 (N): H 8.460 8.460 8.245 0.215 RESID 16 (T): N 108.071 108.071 109.247 -1.176 RESID 16 (T): HA 4.404 4.404 4.465 -0.061 RESID 16 (T): CA 61.460 61.460 61.479 -0.019 RESID 16 (T): CB 69.888 69.888 70.879 -0.991 RESID 16 (T): H 7.713 7.713 7.161 0.552 RESID 17 (G): N 110.601 110.601 109.831 0.770 RESID 17 (G): CA 45.609 45.609 44.236 1.373 RESID 17 (G): H 7.915 7.915 7.253 0.662 RESID 18 (F): N 121.088 121.088 120.213 0.875 RESID 18 (F): HA 4.689 4.689 4.403 0.286 RESID 18 (F): CA 60.189 60.189 58.931 1.258 RESID 18 (F): CB 40.643 40.643 39.583 1.060 RESID 18 (F): H 8.655 8.655 8.726 -0.071 RESID 19 (D): N 119.354 119.354 123.913 -4.559 RESID 19 (D): HA 4.627 4.627 4.687 -0.060 RESID 19 (D): CA 52.862 52.862 53.250 -0.388 RESID 19 (D): CB 40.252 40.252 38.741 1.511 RESID 19 (D): H 8.312 8.312 8.913 -0.601 RESID 20 (L): N 125.509 125.509 122.467 3.042 RESID 20 (L): HA 4.102 4.102 4.027 0.075 RESID 20 (L): CA 56.988 56.988 57.791 -0.804 RESID 20 (L): CB 40.571 40.571 40.649 -0.078 RESID 20 (L): H 8.587 8.587 7.735 0.852 RESID 21 (N): N 115.731 115.731 116.938 -1.207 RESID 21 (N): HA 4.622 4.622 4.559 0.063 RESID 21 (N): CA 55.082 55.082 55.226 -0.144 RESID 21 (N): CB 38.806 38.806 38.429 0.377 RESID 21 (N): H 8.288 8.288 8.568 -0.280 RESID 22 (N): N 117.144 117.144 116.153 0.991 RESID 22 (N): HA 4.917 4.917 4.859 0.058 RESID 22 (N): CA 52.645 52.645 52.892 -0.247 RESID 22 (N): CB 40.144 40.144 40.560 -0.416 RESID 22 (N): H 7.441 7.441 8.137 -0.696 RESID 23 (L): N 122.074 122.074 122.133 -0.059 RESID 23 (L): HA 4.458 4.458 4.207 0.251 RESID 23 (L): CA 54.960 54.960 55.685 -0.725 RESID 23 (L): CB 43.681 43.681 42.852 0.829 RESID 23 (L): H 7.228 7.228 7.495 -0.267 RESID 24 (D): N 129.079 129.079 121.778 7.301 RESID 24 (D): HA 4.670 4.670 4.733 -0.063 RESID 24 (D): CA 53.367 53.367 53.612 -0.245 RESID 24 (D): CB 43.206 43.206 41.730 1.476 RESID 24 (D): H 8.835 8.835 8.565 0.270 RESID 25 (P): HA 4.170 4.170 4.351 -0.181 RESID 25 (P): CA 65.462 65.462 64.438 1.024 RESID 25 (P): CB 32.552 32.552 32.026 0.526 RESID 26 (E): N 117.892 117.892 115.973 1.919 RESID 26 (E): HA 4.207 4.207 4.340 -0.133 RESID 26 (E): CA 59.233 59.233 56.457 2.776 RESID 26 (E): CB 29.400 29.400 30.484 -1.084 RESID 26 (E): H 8.882 8.882 8.085 0.797 RESID 27 (L): N 119.616 119.616 122.081 -2.465 RESID 27 (L): HA 3.670 3.670 3.716 -0.046 RESID 27 (L): CA 56.861 56.861 57.903 -1.042 RESID 27 (L): CB 41.014 41.014 41.505 -0.491 RESID 27 (L): H 7.433 7.433 7.471 -0.038 RESID 28 (K): N 118.343 118.343 118.923 -0.580 RESID 28 (K): HA 3.699 3.699 3.987 -0.288 RESID 28 (K): CA 59.894 59.894 59.208 0.687 RESID 28 (K): CB 32.160 32.160 31.226 0.934 RESID 28 (K): H 7.828 7.828 7.779 0.049 RESID 29 (N): N 115.568 115.568 119.200 -3.632 RESID 29 (N): HA 4.435 4.435 4.468 -0.033 RESID 29 (N): CA 56.306 56.306 55.693 0.613 RESID 29 (N): CB 38.274 38.274 37.906 0.368 RESID 29 (N): H 7.909 7.909 8.046 -0.137 RESID 30 (L): N 122.071 122.071 121.566 0.505 RESID 30 (L): HA 4.024 4.024 3.991 0.033 RESID 30 (L): CA 58.413 58.413 57.505 0.908 RESID 30 (L): CB 41.134 41.134 40.704 0.430 RESID 30 (L): H 7.498 7.498 7.741 -0.243 RESID 31 (F): N 118.487 118.487 118.279 0.208 RESID 31 (F): HA 4.377 4.377 4.042 0.335 RESID 31 (F): CA 57.992 57.992 60.588 -2.596 RESID 31 (F): CB 36.348 36.348 37.537 -1.189 RESID 31 (F): H 8.253 8.253 7.931 0.322 RESID 32 (D): N 120.175 120.175 118.407 1.768 RESID 32 (D): HA 4.485 4.485 4.447 0.038 RESID 32 (D): CA 57.722 57.722 56.628 1.094 RESID 32 (D): CB 40.526 40.526 41.162 -0.636 RESID 32 (D): H 8.687 8.687 8.158 0.529 RESID 33 (M): N 120.656 120.656 118.712 1.944 RESID 33 (M): HA 4.197 4.197 4.261 -0.064 RESID 33 (M): CA 59.128 59.128 57.719 1.409 RESID 33 (M): CB 33.069 33.069 32.798 0.271 RESID 33 (M): H 8.416 8.416 7.203 1.213 RESID 34 (C): N 114.156 114.156 118.130 -3.974 RESID 34 (C): HA 4.463 4.463 4.328 0.135 RESID 34 (C): CA 61.223 61.223 60.602 0.621 RESID 34 (C): CB 29.171 29.171 28.862 0.309 RESID 34 (C): H 7.517 7.517 8.048 -0.531 RESID 35 (G): N 106.854 106.854 108.307 -1.453 RESID 35 (G): CA 46.611 46.611 44.640 1.971 RESID 35 (G): H 7.781 7.781 7.752 0.029 RESID 36 (I): N 121.036 121.036 121.360 -0.324 RESID 36 (I): HA 4.233 4.233 3.998 0.235 RESID 36 (I): CA 60.634 60.634 62.374 -1.740 RESID 36 (I): CB 38.775 38.775 38.651 0.124 RESID 36 (I): H 7.726 7.726 8.112 -0.386 RESID 37 (S): N 124.416 124.416 119.564 4.852 RESID 37 (S): HA 4.610 4.610 4.618 -0.008 RESID 37 (S): CA 56.936 56.936 55.557 1.379 RESID 37 (S): CB 66.482 66.482 64.793 1.690 RESID 37 (S): H 8.773 8.773 8.094 0.679 RESID 38 (E): N 120.224 120.224 122.359 -2.135 RESID 38 (E): HA 3.830 3.830 3.942 -0.112 RESID 38 (E): CA 60.838 60.838 59.556 1.282 RESID 38 (E): CB 29.232 29.232 29.587 -0.355 RESID 38 (E): H 8.907 8.907 9.120 -0.213 RESID 39 (A): N 118.688 118.688 121.136 -2.448 RESID 39 (A): HA 4.034 4.034 4.119 -0.085 RESID 39 (A): CA 55.386 55.386 54.537 0.849 RESID 39 (A): CB 18.254 18.254 18.257 -0.003 RESID 39 (A): H 8.086 8.086 7.609 0.477 RESID 40 (Q): N 117.818 117.818 116.922 0.896 RESID 40 (Q): HA 3.981 3.981 4.173 -0.192 RESID 40 (Q): CA 59.875 59.875 57.632 2.243 RESID 40 (Q): CB 30.184 30.184 28.863 1.321 RESID 40 (Q): H 7.595 7.595 7.731 -0.136 RESID 41 (L): N 115.183 115.183 120.605 -5.422 RESID 41 (L): HA 4.028 4.028 4.234 -0.206 RESID 41 (L): CA 56.582 56.582 57.870 -1.288 RESID 41 (L): CB 42.352 42.352 41.125 1.227 RESID 41 (L): H 7.402 7.402 7.921 -0.519 RESID 42 (K): N 115.853 115.853 115.622 0.231 RESID 42 (K): HA 4.668 4.668 4.700 -0.032 RESID 42 (K): CA 55.062 55.062 55.049 0.013 RESID 42 (K): CB 32.042 32.042 32.515 -0.473 RESID 42 (K): H 7.399 7.399 7.603 -0.204 RESID 43 (D): N 121.181 121.181 121.241 -0.060 RESID 43 (D): HA 4.599 4.599 4.672 -0.073 RESID 43 (D): CA 54.371 54.371 53.558 0.813 RESID 43 (D): CB 43.719 43.719 41.483 2.236 RESID 43 (D): H 7.276 7.276 7.703 -0.427 RESID 44 (R): HA 3.771 3.771 4.284 -0.513 RESID 44 (R): CA 61.165 61.165 58.475 2.689 RESID 44 (R): CB 30.543 30.543 29.994 0.549 RESID 45 (E): N 117.751 117.751 116.141 1.610 RESID 45 (E): HA 4.273 4.273 4.510 -0.237 RESID 45 (E): CA 59.493 59.493 57.719 1.774 RESID 45 (E): CB 29.876 29.876 30.352 -0.476 RESID 45 (E): H 8.407 8.407 8.324 0.083 RESID 46 (T): N 116.994 116.994 116.129 0.865 RESID 46 (T): HA 3.841 3.841 4.464 -0.623 RESID 46 (T): CA 67.321 67.321 65.350 1.971 RESID 46 (T): CB 68.156 68.156 69.861 -1.705 RESID 46 (T): H 8.974 8.974 7.650 1.324 RESID 47 (S): N 116.278 116.278 118.442 -2.164 RESID 47 (S): HA 4.074 4.074 4.289 -0.215 RESID 47 (S): CA 63.423 63.423 62.345 1.078 RESID 47 (S): CB 62.888 62.888 63.266 -0.378 RESID 47 (S): H 8.708 8.708 8.574 0.134 RESID 48 (K): N 124.024 124.024 122.772 1.252 RESID 48 (K): HA 3.712 3.712 3.623 0.089 RESID 48 (K): CA 59.480 59.480 58.778 0.702 RESID 48 (K): CB 32.541 32.541 31.888 0.653 RESID 48 (K): H 7.240 7.240 7.870 -0.630 RESID 49 (V): N 118.732 118.732 118.966 -0.234 RESID 49 (V): HA 3.773 3.773 3.632 0.141 RESID 49 (V): CA 66.003 66.003 66.008 -0.005 RESID 49 (V): CB 31.694 31.694 31.848 -0.154 RESID 49 (V): H 7.175 7.175 7.511 -0.336 RESID 50 (I): N 119.959 119.959 120.021 -0.062 RESID 50 (I): HA 3.470 3.470 3.674 -0.204 RESID 50 (I): CA 66.399 66.399 65.341 1.058 RESID 50 (I): CB 38.760 38.760 37.894 0.866 RESID 50 (I): H 7.641 7.641 7.812 -0.171 RESID 51 (Y): N 121.750 121.750 120.623 1.127 RESID 51 (Y): HA 3.769 3.769 4.101 -0.332 RESID 51 (Y): CA 62.919 62.919 60.263 2.656 RESID 51 (Y): CB 37.249 37.249 37.500 -0.251 RESID 51 (Y): H 8.987 8.987 8.479 0.508 RESID 52 (D): N 118.156 118.156 118.988 -0.832 RESID 52 (D): HA 4.104 4.104 3.824 0.280 RESID 52 (D): CA 57.434 57.434 57.267 0.167 RESID 52 (D): CB 40.679 40.679 40.571 0.109 RESID 52 (D): H 8.488 8.488 7.969 0.519 RESID 53 (F): N 118.287 118.287 118.017 0.270 RESID 53 (F): HA 3.612 3.612 4.156 -0.544 RESID 53 (F): CA 61.888 61.888 61.164 0.724 RESID 53 (F): CB 38.478 38.478 39.362 -0.884 RESID 53 (F): H 7.294 7.294 7.512 -0.218 RESID 54 (I): N 121.343 121.343 118.796 2.547 RESID 54 (I): HA 3.286 3.286 3.432 -0.146 RESID 54 (I): CA 64.047 64.047 64.594 -0.547 RESID 54 (I): CB 37.125 37.125 37.710 -0.585 RESID 54 (I): H 7.949 7.949 7.283 0.666 RESID 55 (E): N 120.391 120.391 116.583 3.808 RESID 55 (E): HA 3.747 3.747 3.769 -0.022 RESID 55 (E): CA 59.405 59.405 57.959 1.446 RESID 55 (E): CB 29.718 29.718 29.494 0.224 RESID 55 (E): H 8.353 8.353 7.676 0.677 RESID 56 (K): N 118.327 118.327 113.494 4.833 RESID 56 (K): HA 4.034 4.034 4.316 -0.282 RESID 56 (K): CA 58.327 58.327 57.000 1.327 RESID 56 (K): CB 32.598 32.598 34.308 -1.710 RESID 56 (K): H 7.777 7.777 7.321 0.456 RESID 57 (T): N 112.519 112.519 113.567 -1.048 RESID 57 (T): HA 3.980 3.980 4.338 -0.358 RESID 57 (T): CA 63.471 63.471 62.293 1.178 RESID 57 (T): CB 69.515 69.515 70.631 -1.116 RESID 57 (T): H 7.488 7.488 7.954 -0.466 RESID 58 (G): N 108.258 108.258 108.888 -0.630 RESID 58 (G): CA 45.362 45.362 44.831 0.531 RESID 58 (G): H 7.663 7.663 7.105 0.558 RESID 59 (G): N 108.559 108.559 107.558 1.001 RESID 59 (G): CA 45.197 45.197 44.579 0.618 RESID 59 (G): H 8.089 8.089 7.685 0.404 RESID 60 (V): N 118.541 118.541 124.884 -6.343 RESID 60 (V): HA 3.842 3.842 3.468 0.374 RESID 60 (V): CA 63.930 63.930 65.366 -1.436 RESID 60 (V): CB 32.561 32.561 31.720 0.841 RESID 60 (V): H 8.238 8.238 7.778 0.460 RESID 61 (E): N 121.432 121.432 118.803 2.629 RESID 61 (E): HA 4.115 4.115 4.021 0.094 RESID 61 (E): CA 57.782 57.782 58.731 -0.949 RESID 61 (E): CB 29.964 29.964 28.872 1.092 RESID 61 (E): H 8.424 8.424 8.487 -0.063 RESID 62 (A): N 122.910 122.910 122.105 0.805 RESID 62 (A): HA 4.259 4.259 4.194 0.065 RESID 62 (A): CA 53.116 53.116 54.032 -0.916 RESID 62 (A): CB 19.474 19.474 18.654 0.820 RESID 62 (A): H 7.848 7.848 7.685 0.163 RESID 63 (V): N 117.033 117.033 118.184 -1.151 RESID 63 (V): HA 3.997 3.997 3.657 0.340 RESID 63 (V): CA 62.868 62.868 65.425 -2.557 RESID 63 (V): CB 32.433 32.433 31.659 0.774 RESID 63 (V): H 7.784 7.784 8.408 -0.624 RESID 64 (K): N 122.623 122.623 119.195 3.428 RESID 64 (K): HA 4.292 4.292 4.108 0.184 RESID 64 (K): CA 56.524 56.524 57.328 -0.804 RESID 64 (K): CB 33.491 33.491 32.590 0.901 RESID 64 (K): H 7.874 7.874 7.890 -0.016 N HA C CA CB H RESID 4 (F): -1.268 -0.274 ----- 0.916 -2.847 -0.071 RESID 5 (Q): 0.720 -0.282 ----- 0.079 0.670 -0.561 RESID 6 (H): ----- 0.021 ----- -0.185 1.064 ----- RESID 7 (I): 9.735 -0.514 ----- 1.424 -2.352 0.263 RESID 8 (G): 5.462 ----- ----- 0.025 ----- -0.204 RESID 9 (H): 1.312 0.349 ----- -0.630 1.793 -0.147 RESID 10 (V): 2.874 0.299 ----- 0.117 1.252 0.965 RESID 11 (G): -1.906 ----- ----- 2.457 ----- 0.444 RESID 12 (W): 2.223 0.066 ----- 0.544 1.605 0.377 RESID 13 (D): 4.568 0.095 ----- -1.019 2.672 -0.219 RESID 14 (P): ----- -0.547 ----- -0.226 0.285 ----- RESID 15 (N): -2.577 -0.032 ----- -0.209 0.593 0.215 RESID 16 (T): -1.176 -0.061 ----- -0.019 -0.991 0.552 RESID 17 (G): 0.770 ----- ----- 1.373 ----- 0.662 RESID 18 (F): 0.875 0.286 ----- 1.258 1.060 -0.071 RESID 19 (D): -4.559 -0.060 ----- -0.388 1.511 -0.601 RESID 20 (L): 3.042 0.075 ----- -0.804 -0.078 0.852 RESID 21 (N): -1.207 0.063 ----- -0.144 0.377 -0.280 RESID 22 (N): 0.991 0.058 ----- -0.247 -0.416 -0.696 RESID 23 (L): -0.059 0.251 ----- -0.725 0.829 -0.267 RESID 24 (D): 7.301 -0.063 ----- -0.245 1.476 0.270 RESID 25 (P): ----- -0.181 ----- 1.024 0.526 ----- RESID 26 (E): 1.919 -0.133 ----- 2.776 -1.084 0.797 RESID 27 (L): -2.465 -0.046 ----- -1.042 -0.491 -0.038 RESID 28 (K): -0.580 -0.288 ----- 0.687 0.934 0.049 RESID 29 (N): -3.632 -0.033 ----- 0.613 0.368 -0.137 RESID 30 (L): 0.505 0.033 ----- 0.908 0.430 -0.243 RESID 31 (F): 0.208 0.335 ----- -2.596 -1.189 0.322 RESID 32 (D): 1.768 0.038 ----- 1.094 -0.636 0.529 RESID 33 (M): 1.944 -0.064 ----- 1.409 0.271 1.213 RESID 34 (C): -3.974 0.135 ----- 0.621 0.309 -0.531 RESID 35 (G): -1.453 ----- ----- 1.971 ----- 0.029 RESID 36 (I): -0.324 0.235 ----- -1.740 0.124 -0.386 RESID 37 (S): 4.852 -0.008 ----- 1.379 1.690 0.679 RESID 38 (E): -2.135 -0.112 ----- 1.282 -0.355 -0.213 RESID 39 (A): -2.448 -0.085 ----- 0.849 -0.003 0.477 RESID 40 (Q): 0.896 -0.192 ----- 2.243 1.321 -0.136 RESID 41 (L): -5.422 -0.206 ----- -1.288 1.227 -0.519 RESID 42 (K): 0.231 -0.032 ----- 0.013 -0.473 -0.204 RESID 43 (D): -0.060 -0.073 ----- 0.813 2.236 -0.427 RESID 44 (R): ----- -0.513 ----- 2.689 0.549 ----- RESID 45 (E): 1.610 -0.237 ----- 1.774 -0.476 0.083 RESID 46 (T): 0.865 -0.623 ----- 1.971 -1.705 1.324 RESID 47 (S): -2.164 -0.215 ----- 1.078 -0.378 0.134 RESID 48 (K): 1.252 0.089 ----- 0.702 0.653 -0.630 RESID 49 (V): -0.234 0.141 ----- -0.005 -0.154 -0.336 RESID 50 (I): -0.062 -0.204 ----- 1.058 0.866 -0.171 RESID 51 (Y): 1.127 -0.332 ----- 2.656 -0.251 0.508 RESID 52 (D): -0.832 0.280 ----- 0.167 0.109 0.519 RESID 53 (F): 0.270 -0.544 ----- 0.724 -0.884 -0.218 RESID 54 (I): 2.547 -0.146 ----- -0.547 -0.585 0.666 RESID 55 (E): 3.808 -0.022 ----- 1.446 0.224 0.677 RESID 56 (K): 4.833 -0.282 ----- 1.327 -1.710 0.456 RESID 57 (T): -1.048 -0.358 ----- 1.178 -1.116 -0.466 RESID 58 (G): -0.630 ----- ----- 0.531 ----- 0.558 RESID 59 (G): 1.001 ----- ----- 0.618 ----- 0.404 RESID 60 (V): -6.343 0.374 ----- -1.436 0.841 0.460 RESID 61 (E): 2.629 0.094 ----- -0.949 1.092 -0.063 RESID 62 (A): 0.805 0.065 ----- -0.916 0.820 0.163 RESID 63 (V): -1.151 0.340 ----- -2.557 0.774 -0.624 RESID 64 (K): 3.428 0.184 ----- -0.804 0.901 -0.016 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 57 Average Difference: -0.503 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 68 Average Difference: 0.032 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 62 Average Difference: -0.412 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 56 Average Difference: -0.239 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 57 Average Difference: -0.108 +/- 0.487 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.806 -0.147 RESID 3 (N): CA 53.510 53.510 53.472 0.038 RESID 3 (N): CB 39.050 39.050 39.378 -0.328 RESID 4 (F): N 119.754 119.754 119.030 0.724 RESID 4 (F): HA 4.560 4.560 4.878 -0.318 RESID 4 (F): CA 57.986 57.986 56.799 1.187 RESID 4 (F): CB 39.494 39.494 42.304 -2.810 RESID 4 (F): H 8.250 8.250 7.854 0.396 RESID 5 (Q): N 121.417 121.417 121.157 0.260 RESID 5 (Q): HA 4.207 4.207 4.533 -0.326 RESID 5 (Q): CA 56.411 56.411 56.545 -0.135 RESID 5 (Q): CB 29.622 29.622 29.060 0.562 RESID 5 (Q): H 8.279 8.279 8.870 -0.591 RESID 6 (H): HA 4.596 4.596 4.561 0.035 RESID 6 (H): CA 56.535 56.535 56.664 -0.129 RESID 6 (H): CB 30.976 30.976 29.799 1.177 RESID 7 (I): N 121.869 121.869 111.883 9.986 RESID 7 (I): HA 4.129 4.129 4.653 -0.524 RESID 7 (I): CA 61.583 61.583 59.994 1.589 RESID 7 (I): CB 38.732 38.732 41.446 -2.714 RESID 7 (I): H 7.925 7.925 7.647 0.278 RESID 8 (G): N 112.522 112.522 107.530 4.992 RESID 8 (G): CA 45.530 45.530 45.612 -0.082 RESID 8 (G): H 8.536 8.536 8.761 -0.225 RESID 9 (H): N 119.940 119.940 118.465 1.475 RESID 9 (H): HA 4.718 4.718 4.389 0.329 RESID 9 (H): CA 56.736 56.736 57.268 -0.532 RESID 9 (H): CB 31.278 31.278 29.366 1.912 RESID 9 (H): H 8.296 8.296 8.388 -0.092 RESID 10 (V): N 123.124 123.124 120.090 3.034 RESID 10 (V): HA 4.183 4.183 3.926 0.257 RESID 10 (V): CA 62.819 62.819 62.754 0.065 RESID 10 (V): CB 33.138 33.138 31.770 1.368 RESID 10 (V): H 8.352 8.352 7.199 1.153 RESID 11 (G): N 111.709 111.709 113.512 -1.803 RESID 11 (G): CA 46.755 46.755 44.328 2.427 RESID 11 (G): H 8.551 8.551 8.425 0.126 RESID 12 (W): N 124.308 124.308 122.234 2.074 RESID 12 (W): HA 4.210 4.210 4.364 -0.154 RESID 12 (W): CA 57.890 57.890 56.555 1.335 RESID 12 (W): CB 31.341 31.341 29.935 1.406 RESID 12 (W): H 7.827 7.827 7.490 0.337 RESID 13 (D): N 129.079 129.079 124.227 4.852 RESID 13 (D): HA 4.333 4.333 4.093 0.240 RESID 13 (D): CA 50.190 50.190 50.852 -0.662 RESID 13 (D): CB 45.696 45.696 43.511 2.185 RESID 13 (D): H 6.916 6.916 6.956 -0.040 RESID 14 (P): HA 3.543 3.543 4.164 -0.621 RESID 14 (P): CA 63.745 63.745 63.941 -0.196 RESID 14 (P): CB 32.054 32.054 31.785 0.269 RESID 15 (N): N 113.293 113.293 114.910 -1.617 RESID 15 (N): HA 4.676 4.676 4.740 -0.064 RESID 15 (N): CA 54.799 54.799 54.786 0.013 RESID 15 (N): CB 40.182 40.182 39.928 0.253 RESID 15 (N): H 8.460 8.460 8.173 0.287 RESID 16 (T): N 108.071 108.071 109.283 -1.212 RESID 16 (T): HA 4.404 4.404 4.503 -0.099 RESID 16 (T): CA 61.460 61.460 61.865 -0.406 RESID 16 (T): CB 69.888 69.888 71.346 -1.458 RESID 16 (T): H 7.713 7.713 7.235 0.478 RESID 17 (G): N 110.601 110.601 110.285 0.316 RESID 17 (G): CA 45.609 45.609 44.346 1.264 RESID 17 (G): H 7.915 7.915 7.321 0.594 RESID 18 (F): N 121.088 121.088 119.578 1.510 RESID 18 (F): HA 4.689 4.689 4.457 0.232 RESID 18 (F): CA 60.189 60.189 58.859 1.330 RESID 18 (F): CB 40.643 40.643 39.594 1.049 RESID 18 (F): H 8.655 8.655 8.661 -0.006 RESID 19 (D): N 119.354 119.354 126.572 -7.218 RESID 19 (D): HA 4.627 4.627 4.833 -0.206 RESID 19 (D): CA 52.862 52.862 53.904 -1.042 RESID 19 (D): CB 40.252 40.252 38.994 1.258 RESID 19 (D): H 8.312 8.312 8.999 -0.687 RESID 20 (L): N 125.509 125.509 121.551 3.958 RESID 20 (L): HA 4.102 4.102 3.963 0.139 RESID 20 (L): CA 56.988 56.988 57.977 -0.990 RESID 20 (L): CB 40.571 40.571 41.718 -1.147 RESID 20 (L): H 8.587 8.587 7.927 0.660 RESID 21 (N): N 115.731 115.731 116.877 -1.146 RESID 21 (N): HA 4.622 4.622 4.524 0.098 RESID 21 (N): CA 55.082 55.082 55.376 -0.294 RESID 21 (N): CB 38.806 38.806 38.325 0.481 RESID 21 (N): H 8.288 8.288 8.652 -0.364 RESID 22 (N): N 117.144 117.144 115.476 1.668 RESID 22 (N): HA 4.917 4.917 4.933 -0.016 RESID 22 (N): CA 52.645 52.645 52.678 -0.033 RESID 22 (N): CB 40.144 40.144 39.816 0.328 RESID 22 (N): H 7.441 7.441 8.082 -0.641 RESID 23 (L): N 122.074 122.074 122.848 -0.774 RESID 23 (L): HA 4.458 4.458 4.239 0.219 RESID 23 (L): CA 54.960 54.960 55.477 -0.517 RESID 23 (L): CB 43.681 43.681 42.761 0.920 RESID 23 (L): H 7.228 7.228 7.400 -0.172 RESID 24 (D): N 129.079 129.079 122.103 6.976 RESID 24 (D): HA 4.670 4.670 4.705 -0.035 RESID 24 (D): CA 53.367 53.367 54.066 -0.699 RESID 24 (D): CB 43.206 43.206 41.545 1.661 RESID 24 (D): H 8.835 8.835 8.512 0.323 RESID 25 (P): HA 4.170 4.170 4.322 -0.152 RESID 25 (P): CA 65.462 65.462 64.475 0.987 RESID 25 (P): CB 32.552 32.552 32.046 0.506 RESID 26 (E): N 117.892 117.892 115.868 2.024 RESID 26 (E): HA 4.207 4.207 4.333 -0.126 RESID 26 (E): CA 59.233 59.233 56.403 2.830 RESID 26 (E): CB 29.400 29.400 30.461 -1.061 RESID 26 (E): H 8.882 8.882 8.056 0.826 RESID 27 (L): N 119.616 119.616 122.369 -2.753 RESID 27 (L): HA 3.670 3.670 3.695 -0.025 RESID 27 (L): CA 56.861 56.861 57.773 -0.912 RESID 27 (L): CB 41.014 41.014 41.481 -0.467 RESID 27 (L): H 7.433 7.433 7.598 -0.165 RESID 28 (K): N 118.343 118.343 118.795 -0.452 RESID 28 (K): HA 3.699 3.699 3.927 -0.228 RESID 28 (K): CA 59.894 59.894 59.109 0.785 RESID 28 (K): CB 32.160 32.160 31.211 0.949 RESID 28 (K): H 7.828 7.828 7.633 0.195 RESID 29 (N): N 115.568 115.568 119.001 -3.433 RESID 29 (N): HA 4.435 4.435 4.473 -0.038 RESID 29 (N): CA 56.306 56.306 55.655 0.651 RESID 29 (N): CB 38.274 38.274 38.050 0.224 RESID 29 (N): H 7.909 7.909 7.907 0.002 RESID 30 (L): N 122.071 122.071 121.382 0.689 RESID 30 (L): HA 4.024 4.024 3.969 0.055 RESID 30 (L): CA 58.413 58.413 58.044 0.369 RESID 30 (L): CB 41.134 41.134 41.715 -0.581 RESID 30 (L): H 7.498 7.498 7.473 0.025 RESID 31 (F): N 118.487 118.487 117.598 0.889 RESID 31 (F): HA 4.377 4.377 4.005 0.372 RESID 31 (F): CA 57.992 57.992 59.672 -1.679 RESID 31 (F): CB 36.348 36.348 37.511 -1.163 RESID 31 (F): H 8.253 8.253 7.880 0.373 RESID 32 (D): N 120.175 120.175 117.915 2.260 RESID 32 (D): HA 4.485 4.485 4.451 0.034 RESID 32 (D): CA 57.722 57.722 56.251 1.471 RESID 32 (D): CB 40.526 40.526 41.212 -0.686 RESID 32 (D): H 8.687 8.687 8.210 0.477 RESID 33 (M): N 120.656 120.656 119.088 1.568 RESID 33 (M): HA 4.197 4.197 4.280 -0.083 RESID 33 (M): CA 59.128 59.128 57.730 1.398 RESID 33 (M): CB 33.069 33.069 32.988 0.081 RESID 33 (M): H 8.416 8.416 7.311 1.105 RESID 34 (C): N 114.156 114.156 118.251 -4.095 RESID 34 (C): HA 4.463 4.463 4.322 0.141 RESID 34 (C): CA 61.223 61.223 60.602 0.621 RESID 34 (C): CB 29.171 29.171 28.878 0.293 RESID 34 (C): H 7.517 7.517 8.306 -0.789 RESID 35 (G): N 106.854 106.854 108.273 -1.419 RESID 35 (G): CA 46.611 46.611 44.624 1.987 RESID 35 (G): H 7.781 7.781 7.803 -0.022 RESID 36 (I): N 121.036 121.036 121.270 -0.234 RESID 36 (I): HA 4.233 4.233 3.940 0.293 RESID 36 (I): CA 60.634 60.634 62.330 -1.696 RESID 36 (I): CB 38.775 38.775 38.595 0.180 RESID 36 (I): H 7.726 7.726 7.943 -0.217 RESID 37 (S): N 124.416 124.416 118.767 5.649 RESID 37 (S): HA 4.610 4.610 4.599 0.011 RESID 37 (S): CA 56.936 56.936 55.744 1.192 RESID 37 (S): CB 66.482 66.482 65.135 1.347 RESID 37 (S): H 8.773 8.773 7.936 0.837 RESID 38 (E): N 120.224 120.224 122.728 -2.504 RESID 38 (E): HA 3.830 3.830 3.934 -0.104 RESID 38 (E): CA 60.838 60.838 59.741 1.097 RESID 38 (E): CB 29.232 29.232 29.589 -0.357 RESID 38 (E): H 8.907 8.907 9.110 -0.203 RESID 39 (A): N 118.688 118.688 120.994 -2.306 RESID 39 (A): HA 4.034 4.034 4.116 -0.082 RESID 39 (A): CA 55.386 55.386 54.587 0.799 RESID 39 (A): CB 18.254 18.254 18.224 0.030 RESID 39 (A): H 8.086 8.086 7.863 0.223 RESID 40 (Q): N 117.818 117.818 117.134 0.684 RESID 40 (Q): HA 3.981 3.981 4.183 -0.202 RESID 40 (Q): CA 59.875 59.875 57.552 2.323 RESID 40 (Q): CB 30.184 30.184 29.016 1.168 RESID 40 (Q): H 7.595 7.595 7.663 -0.068 RESID 41 (L): N 115.183 115.183 119.074 -3.891 RESID 41 (L): HA 4.028 4.028 4.262 -0.234 RESID 41 (L): CA 56.582 56.582 57.915 -1.333 RESID 41 (L): CB 42.352 42.352 41.194 1.158 RESID 41 (L): H 7.402 7.402 7.811 -0.409 RESID 42 (K): N 115.853 115.853 115.795 0.058 RESID 42 (K): HA 4.668 4.668 4.707 -0.039 RESID 42 (K): CA 55.062 55.062 55.069 -0.007 RESID 42 (K): CB 32.042 32.042 32.541 -0.499 RESID 42 (K): H 7.399 7.399 7.782 -0.383 RESID 43 (D): N 121.181 121.181 121.279 -0.098 RESID 43 (D): HA 4.599 4.599 4.720 -0.121 RESID 43 (D): CA 54.371 54.371 53.590 0.781 RESID 43 (D): CB 43.719 43.719 41.854 1.865 RESID 43 (D): H 7.276 7.276 7.628 -0.352 RESID 44 (R): HA 3.771 3.771 4.300 -0.529 RESID 44 (R): CA 61.165 61.165 58.459 2.706 RESID 44 (R): CB 30.543 30.543 29.989 0.554 RESID 45 (E): N 117.751 117.751 115.936 1.815 RESID 45 (E): HA 4.273 4.273 4.524 -0.251 RESID 45 (E): CA 59.493 59.493 57.573 1.920 RESID 45 (E): CB 29.876 29.876 30.385 -0.509 RESID 45 (E): H 8.407 8.407 8.327 0.080 RESID 46 (T): N 116.994 116.994 115.981 1.013 RESID 46 (T): HA 3.841 3.841 4.486 -0.645 RESID 46 (T): CA 67.321 67.321 65.284 2.037 RESID 46 (T): CB 68.156 68.156 70.085 -1.929 RESID 46 (T): H 8.974 8.974 7.720 1.254 RESID 47 (S): N 116.278 116.278 118.572 -2.294 RESID 47 (S): HA 4.074 4.074 4.277 -0.203 RESID 47 (S): CA 63.423 63.423 62.370 1.053 RESID 47 (S): CB 62.888 62.888 63.260 -0.372 RESID 47 (S): H 8.708 8.708 8.531 0.177 RESID 48 (K): N 124.024 124.024 122.553 1.471 RESID 48 (K): HA 3.712 3.712 3.497 0.215 RESID 48 (K): CA 59.480 59.480 58.825 0.655 RESID 48 (K): CB 32.541 32.541 31.913 0.628 RESID 48 (K): H 7.240 7.240 7.766 -0.526 RESID 49 (V): N 118.732 118.732 119.124 -0.392 RESID 49 (V): HA 3.773 3.773 3.663 0.110 RESID 49 (V): CA 66.003 66.003 66.263 -0.259 RESID 49 (V): CB 31.694 31.694 31.738 -0.045 RESID 49 (V): H 7.175 7.175 7.428 -0.253 RESID 50 (I): N 119.959 119.959 119.795 0.164 RESID 50 (I): HA 3.470 3.470 3.659 -0.189 RESID 50 (I): CA 66.399 66.399 65.396 1.003 RESID 50 (I): CB 38.760 38.760 37.846 0.913 RESID 50 (I): H 7.641 7.641 7.837 -0.196 RESID 51 (Y): N 121.750 121.750 120.716 1.034 RESID 51 (Y): HA 3.769 3.769 4.109 -0.340 RESID 51 (Y): CA 62.919 62.919 60.456 2.463 RESID 51 (Y): CB 37.249 37.249 37.595 -0.346 RESID 51 (Y): H 8.987 8.987 8.432 0.555 RESID 52 (D): N 118.156 118.156 119.328 -1.172 RESID 52 (D): HA 4.104 4.104 3.752 0.352 RESID 52 (D): CA 57.434 57.434 57.131 0.303 RESID 52 (D): CB 40.679 40.679 40.542 0.137 RESID 52 (D): H 8.488 8.488 8.016 0.472 RESID 53 (F): N 118.287 118.287 118.787 -0.500 RESID 53 (F): HA 3.612 3.612 4.133 -0.521 RESID 53 (F): CA 61.888 61.888 61.267 0.621 RESID 53 (F): CB 38.478 38.478 39.153 -0.675 RESID 53 (F): H 7.294 7.294 7.549 -0.255 RESID 54 (I): N 121.343 121.343 118.782 2.561 RESID 54 (I): HA 3.286 3.286 3.359 -0.073 RESID 54 (I): CA 64.047 64.047 64.629 -0.582 RESID 54 (I): CB 37.125 37.125 37.731 -0.606 RESID 54 (I): H 7.949 7.949 7.348 0.601 RESID 55 (E): N 120.391 120.391 117.044 3.347 RESID 55 (E): HA 3.747 3.747 3.706 0.041 RESID 55 (E): CA 59.405 59.405 58.306 1.099 RESID 55 (E): CB 29.718 29.718 29.456 0.262 RESID 55 (E): H 8.353 8.353 7.692 0.661 RESID 56 (K): N 118.327 118.327 112.805 5.522 RESID 56 (K): HA 4.034 4.034 4.369 -0.335 RESID 56 (K): CA 58.327 58.327 57.017 1.310 RESID 56 (K): CB 32.598 32.598 33.873 -1.275 RESID 56 (K): H 7.777 7.777 7.284 0.493 RESID 57 (T): N 112.519 112.519 113.269 -0.750 RESID 57 (T): HA 3.980 3.980 4.347 -0.367 RESID 57 (T): CA 63.471 63.471 62.274 1.197 RESID 57 (T): CB 69.515 69.515 70.537 -1.022 RESID 57 (T): H 7.488 7.488 8.003 -0.515 RESID 58 (G): N 108.258 108.258 108.709 -0.451 RESID 58 (G): CA 45.362 45.362 44.532 0.830 RESID 58 (G): H 7.663 7.663 7.015 0.648 RESID 59 (G): N 108.559 108.559 108.333 0.226 RESID 59 (G): CA 45.197 45.197 44.509 0.688 RESID 59 (G): H 8.089 8.089 7.652 0.437 RESID 60 (V): N 118.541 118.541 123.509 -4.968 RESID 60 (V): HA 3.842 3.842 3.613 0.229 RESID 60 (V): CA 63.930 63.930 64.893 -0.963 RESID 60 (V): CB 32.561 32.561 31.388 1.173 RESID 60 (V): H 8.238 8.238 8.209 0.029 RESID 61 (E): N 121.432 121.432 118.036 3.396 RESID 61 (E): HA 4.115 4.115 4.111 0.004 RESID 61 (E): CA 57.782 57.782 58.266 -0.484 RESID 61 (E): CB 29.964 29.964 29.238 0.726 RESID 61 (E): H 8.424 8.424 8.408 0.016 RESID 62 (A): N 122.910 122.910 123.620 -0.710 RESID 62 (A): HA 4.259 4.259 4.126 0.133 RESID 62 (A): CA 53.116 53.116 54.620 -1.504 RESID 62 (A): CB 19.474 19.474 18.364 1.110 RESID 62 (A): H 7.848 7.848 8.072 -0.224 RESID 63 (V): N 117.033 117.033 113.238 3.795 RESID 63 (V): HA 3.997 3.997 3.918 0.079 RESID 63 (V): CA 62.868 62.868 64.180 -1.312 RESID 63 (V): CB 32.433 32.433 31.666 0.767 RESID 63 (V): H 7.784 7.784 7.773 0.011 RESID 64 (K): N 122.623 122.623 120.296 2.327 RESID 64 (K): HA 4.292 4.292 4.107 0.185 RESID 64 (K): CA 56.524 56.524 57.912 -1.388 RESID 64 (K): CB 33.491 33.491 32.772 0.719 RESID 64 (K): H 7.874 7.874 7.594 0.280 N HA C CA CB H RESID 4 (F): 0.724 -0.318 ----- 1.187 -2.810 0.396 RESID 5 (Q): 0.260 -0.326 ----- -0.135 0.562 -0.591 RESID 6 (H): ----- 0.035 ----- -0.129 1.177 ----- RESID 7 (I): 9.986 -0.524 ----- 1.589 -2.714 0.278 RESID 8 (G): 4.992 ----- ----- -0.082 ----- -0.225 RESID 9 (H): 1.475 0.329 ----- -0.532 1.912 -0.092 RESID 10 (V): 3.034 0.257 ----- 0.065 1.368 1.153 RESID 11 (G): -1.803 ----- ----- 2.427 ----- 0.126 RESID 12 (W): 2.074 -0.154 ----- 1.335 1.406 0.337 RESID 13 (D): 4.852 0.240 ----- -0.662 2.185 -0.040 RESID 14 (P): ----- -0.621 ----- -0.196 0.269 ----- RESID 15 (N): -1.617 -0.064 ----- 0.013 0.253 0.287 RESID 16 (T): -1.212 -0.099 ----- -0.406 -1.458 0.478 RESID 17 (G): 0.316 ----- ----- 1.264 ----- 0.594 RESID 18 (F): 1.510 0.232 ----- 1.330 1.049 -0.006 RESID 19 (D): -7.218 -0.206 ----- -1.042 1.258 -0.687 RESID 20 (L): 3.958 0.139 ----- -0.990 -1.147 0.660 RESID 21 (N): -1.146 0.098 ----- -0.294 0.481 -0.364 RESID 22 (N): 1.668 -0.016 ----- -0.033 0.328 -0.641 RESID 23 (L): -0.774 0.219 ----- -0.517 0.920 -0.172 RESID 24 (D): 6.976 -0.035 ----- -0.699 1.661 0.323 RESID 25 (P): ----- -0.152 ----- 0.987 0.506 ----- RESID 26 (E): 2.024 -0.126 ----- 2.830 -1.061 0.826 RESID 27 (L): -2.753 -0.025 ----- -0.912 -0.467 -0.165 RESID 28 (K): -0.452 -0.228 ----- 0.785 0.949 0.195 RESID 29 (N): -3.433 -0.038 ----- 0.651 0.224 0.002 RESID 30 (L): 0.689 0.055 ----- 0.369 -0.581 0.025 RESID 31 (F): 0.889 0.372 ----- -1.679 -1.163 0.373 RESID 32 (D): 2.260 0.034 ----- 1.471 -0.686 0.477 RESID 33 (M): 1.568 -0.083 ----- 1.398 0.081 1.105 RESID 34 (C): -4.095 0.141 ----- 0.621 0.293 -0.789 RESID 35 (G): -1.419 ----- ----- 1.987 ----- -0.022 RESID 36 (I): -0.234 0.293 ----- -1.696 0.180 -0.217 RESID 37 (S): 5.649 0.011 ----- 1.192 1.347 0.837 RESID 38 (E): -2.504 -0.104 ----- 1.097 -0.357 -0.203 RESID 39 (A): -2.306 -0.082 ----- 0.799 0.030 0.223 RESID 40 (Q): 0.684 -0.202 ----- 2.323 1.168 -0.068 RESID 41 (L): -3.891 -0.234 ----- -1.333 1.158 -0.409 RESID 42 (K): 0.058 -0.039 ----- -0.007 -0.499 -0.383 RESID 43 (D): -0.098 -0.121 ----- 0.781 1.865 -0.352 RESID 44 (R): ----- -0.529 ----- 2.706 0.554 ----- RESID 45 (E): 1.815 -0.251 ----- 1.920 -0.509 0.080 RESID 46 (T): 1.013 -0.645 ----- 2.037 -1.929 1.254 RESID 47 (S): -2.294 -0.203 ----- 1.053 -0.372 0.177 RESID 48 (K): 1.471 0.215 ----- 0.655 0.628 -0.526 RESID 49 (V): -0.392 0.110 ----- -0.259 -0.045 -0.253 RESID 50 (I): 0.164 -0.189 ----- 1.003 0.913 -0.196 RESID 51 (Y): 1.034 -0.340 ----- 2.463 -0.346 0.555 RESID 52 (D): -1.172 0.352 ----- 0.303 0.137 0.472 RESID 53 (F): -0.500 -0.521 ----- 0.621 -0.675 -0.255 RESID 54 (I): 2.561 -0.073 ----- -0.582 -0.606 0.601 RESID 55 (E): 3.347 0.041 ----- 1.099 0.262 0.661 RESID 56 (K): 5.522 -0.335 ----- 1.310 -1.275 0.493 RESID 57 (T): -0.750 -0.367 ----- 1.197 -1.022 -0.515 RESID 58 (G): -0.451 ----- ----- 0.830 ----- 0.648 RESID 59 (G): 0.226 ----- ----- 0.688 ----- 0.437 RESID 60 (V): -4.968 0.229 ----- -0.963 1.173 0.029 RESID 61 (E): 3.396 0.004 ----- -0.484 0.726 0.016 RESID 62 (A): -0.710 0.133 ----- -1.504 1.110 -0.224 RESID 63 (V): 3.795 0.079 ----- -1.312 0.767 0.011 RESID 64 (K): 2.327 0.185 ----- -1.388 0.719 0.280 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 57 Average Difference: -0.634 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 68 Average Difference: 0.032 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 62 Average Difference: -0.429 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 56 Average Difference: -0.171 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 57 Average Difference: -0.123 +/- 0.470 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.891 -0.232 RESID 3 (N): CA 53.510 53.510 53.316 0.194 RESID 3 (N): CB 39.050 39.050 38.794 0.256 RESID 4 (F): N 119.754 119.754 118.999 0.755 RESID 4 (F): HA 4.560 4.560 4.893 -0.333 RESID 4 (F): CA 57.986 57.986 56.936 1.050 RESID 4 (F): CB 39.494 39.494 41.937 -2.443 RESID 4 (F): H 8.250 8.250 7.868 0.382 RESID 5 (Q): N 121.417 121.417 121.380 0.037 RESID 5 (Q): HA 4.207 4.207 4.529 -0.322 RESID 5 (Q): CA 56.411 56.411 56.436 -0.025 RESID 5 (Q): CB 29.622 29.622 28.991 0.631 RESID 5 (Q): H 8.279 8.279 8.847 -0.568 RESID 6 (H): HA 4.596 4.596 4.552 0.044 RESID 6 (H): CA 56.535 56.535 56.711 -0.176 RESID 6 (H): CB 30.976 30.976 29.805 1.171 RESID 7 (I): N 121.869 121.869 111.883 9.986 RESID 7 (I): HA 4.129 4.129 4.665 -0.536 RESID 7 (I): CA 61.583 61.583 60.117 1.466 RESID 7 (I): CB 38.732 38.732 41.223 -2.491 RESID 7 (I): H 7.925 7.925 7.653 0.272 RESID 8 (G): N 112.522 112.522 106.941 5.581 RESID 8 (G): CA 45.530 45.530 45.587 -0.057 RESID 8 (G): H 8.536 8.536 8.770 -0.234 RESID 9 (H): N 119.940 119.940 118.590 1.350 RESID 9 (H): HA 4.718 4.718 4.385 0.333 RESID 9 (H): CA 56.736 56.736 57.261 -0.525 RESID 9 (H): CB 31.278 31.278 29.391 1.887 RESID 9 (H): H 8.296 8.296 8.389 -0.093 RESID 10 (V): N 123.124 123.124 120.205 2.919 RESID 10 (V): HA 4.183 4.183 3.939 0.244 RESID 10 (V): CA 62.819 62.819 63.204 -0.385 RESID 10 (V): CB 33.138 33.138 31.831 1.307 RESID 10 (V): H 8.352 8.352 7.434 0.918 RESID 11 (G): N 111.709 111.709 117.273 -5.564 RESID 11 (G): CA 46.755 46.755 44.249 2.506 RESID 11 (G): H 8.551 8.551 8.613 -0.062 RESID 12 (W): N 124.308 124.308 125.525 -1.217 RESID 12 (W): HA 4.210 4.210 5.039 -0.829 RESID 12 (W): CA 57.890 57.890 55.258 2.632 RESID 12 (W): CB 31.341 31.341 31.701 -0.360 RESID 12 (W): H 7.827 7.827 7.788 0.039 RESID 13 (D): N 129.079 129.079 123.734 5.345 RESID 13 (D): HA 4.333 4.333 4.205 0.128 RESID 13 (D): CA 50.190 50.190 50.790 -0.600 RESID 13 (D): CB 45.696 45.696 43.878 1.818 RESID 13 (D): H 6.916 6.916 7.088 -0.172 RESID 14 (P): HA 3.543 3.543 4.192 -0.649 RESID 14 (P): CA 63.745 63.745 63.944 -0.199 RESID 14 (P): CB 32.054 32.054 31.825 0.229 RESID 15 (N): N 113.293 113.293 116.048 -2.755 RESID 15 (N): HA 4.676 4.676 4.706 -0.030 RESID 15 (N): CA 54.799 54.799 55.050 -0.251 RESID 15 (N): CB 40.182 40.182 39.524 0.658 RESID 15 (N): H 8.460 8.460 8.272 0.188 RESID 16 (T): N 108.071 108.071 108.749 -0.678 RESID 16 (T): HA 4.404 4.404 4.481 -0.077 RESID 16 (T): CA 61.460 61.460 61.547 -0.087 RESID 16 (T): CB 69.888 69.888 70.987 -1.099 RESID 16 (T): H 7.713 7.713 7.178 0.535 RESID 17 (G): N 110.601 110.601 109.715 0.886 RESID 17 (G): CA 45.609 45.609 44.250 1.359 RESID 17 (G): H 7.915 7.915 7.267 0.648 RESID 18 (F): N 121.088 121.088 120.258 0.830 RESID 18 (F): HA 4.689 4.689 4.710 -0.021 RESID 18 (F): CA 60.189 60.189 60.318 -0.129 RESID 18 (F): CB 40.643 40.643 39.670 0.973 RESID 18 (F): H 8.655 8.655 8.813 -0.158 RESID 19 (D): N 119.354 119.354 124.639 -5.285 RESID 19 (D): HA 4.627 4.627 4.830 -0.203 RESID 19 (D): CA 52.862 52.862 52.197 0.666 RESID 19 (D): CB 40.252 40.252 40.185 0.067 RESID 19 (D): H 8.312 8.312 9.097 -0.785 RESID 20 (L): N 125.509 125.509 123.473 2.036 RESID 20 (L): HA 4.102 4.102 4.035 0.067 RESID 20 (L): CA 56.988 56.988 57.695 -0.707 RESID 20 (L): CB 40.571 40.571 40.892 -0.321 RESID 20 (L): H 8.587 8.587 8.075 0.512 RESID 21 (N): N 115.731 115.731 118.209 -2.478 RESID 21 (N): HA 4.622 4.622 4.552 0.070 RESID 21 (N): CA 55.082 55.082 55.431 -0.349 RESID 21 (N): CB 38.806 38.806 38.464 0.342 RESID 21 (N): H 8.288 8.288 8.562 -0.274 RESID 22 (N): N 117.144 117.144 115.672 1.472 RESID 22 (N): HA 4.917 4.917 4.919 -0.002 RESID 22 (N): CA 52.645 52.645 52.830 -0.184 RESID 22 (N): CB 40.144 40.144 40.324 -0.180 RESID 22 (N): H 7.441 7.441 8.125 -0.684 RESID 23 (L): N 122.074 122.074 123.074 -1.000 RESID 23 (L): HA 4.458 4.458 4.225 0.233 RESID 23 (L): CA 54.960 54.960 55.398 -0.438 RESID 23 (L): CB 43.681 43.681 42.703 0.978 RESID 23 (L): H 7.228 7.228 7.349 -0.121 RESID 24 (D): N 129.079 129.079 122.110 6.969 RESID 24 (D): HA 4.670 4.670 4.735 -0.065 RESID 24 (D): CA 53.367 53.367 53.561 -0.194 RESID 24 (D): CB 43.206 43.206 41.523 1.683 RESID 24 (D): H 8.835 8.835 8.501 0.334 RESID 25 (P): HA 4.170 4.170 4.299 -0.129 RESID 25 (P): CA 65.462 65.462 64.741 0.721 RESID 25 (P): CB 32.552 32.552 32.332 0.220 RESID 26 (E): N 117.892 117.892 115.996 1.896 RESID 26 (E): HA 4.207 4.207 4.348 -0.141 RESID 26 (E): CA 59.233 59.233 56.053 3.180 RESID 26 (E): CB 29.400 29.400 30.134 -0.734 RESID 26 (E): H 8.882 8.882 8.107 0.775 RESID 27 (L): N 119.616 119.616 122.197 -2.581 RESID 27 (L): HA 3.670 3.670 3.683 -0.013 RESID 27 (L): CA 56.861 56.861 57.781 -0.919 RESID 27 (L): CB 41.014 41.014 41.509 -0.495 RESID 27 (L): H 7.433 7.433 7.474 -0.041 RESID 28 (K): N 118.343 118.343 118.850 -0.507 RESID 28 (K): HA 3.699 3.699 3.984 -0.285 RESID 28 (K): CA 59.894 59.894 59.173 0.721 RESID 28 (K): CB 32.160 32.160 31.225 0.935 RESID 28 (K): H 7.828 7.828 7.734 0.094 RESID 29 (N): N 115.568 115.568 118.909 -3.341 RESID 29 (N): HA 4.435 4.435 4.490 -0.055 RESID 29 (N): CA 56.306 56.306 55.752 0.554 RESID 29 (N): CB 38.274 38.274 38.137 0.137 RESID 29 (N): H 7.909 7.909 7.977 -0.068 RESID 30 (L): N 122.071 122.071 121.608 0.463 RESID 30 (L): HA 4.024 4.024 3.987 0.037 RESID 30 (L): CA 58.413 58.413 57.623 0.790 RESID 30 (L): CB 41.134 41.134 40.709 0.425 RESID 30 (L): H 7.498 7.498 7.428 0.070 RESID 31 (F): N 118.487 118.487 118.138 0.349 RESID 31 (F): HA 4.377 4.377 4.042 0.335 RESID 31 (F): CA 57.992 57.992 60.413 -2.421 RESID 31 (F): CB 36.348 36.348 37.541 -1.193 RESID 31 (F): H 8.253 8.253 8.015 0.238 RESID 32 (D): N 120.175 120.175 118.256 1.919 RESID 32 (D): HA 4.485 4.485 4.440 0.045 RESID 32 (D): CA 57.722 57.722 56.586 1.136 RESID 32 (D): CB 40.526 40.526 41.193 -0.667 RESID 32 (D): H 8.687 8.687 8.094 0.593 RESID 33 (M): N 120.656 120.656 118.595 2.061 RESID 33 (M): HA 4.197 4.197 4.251 -0.054 RESID 33 (M): CA 59.128 59.128 57.737 1.391 RESID 33 (M): CB 33.069 33.069 32.798 0.271 RESID 33 (M): H 8.416 8.416 7.209 1.207 RESID 34 (C): N 114.156 114.156 118.331 -4.175 RESID 34 (C): HA 4.463 4.463 4.308 0.155 RESID 34 (C): CA 61.223 61.223 60.274 0.949 RESID 34 (C): CB 29.171 29.171 29.120 0.051 RESID 34 (C): H 7.517 7.517 8.067 -0.550 RESID 35 (G): N 106.854 106.854 107.759 -0.905 RESID 35 (G): CA 46.611 46.611 44.649 1.962 RESID 35 (G): H 7.781 7.781 7.711 0.070 RESID 36 (I): N 121.036 121.036 122.199 -1.163 RESID 36 (I): HA 4.233 4.233 4.291 -0.058 RESID 36 (I): CA 60.634 60.634 62.614 -1.980 RESID 36 (I): CB 38.775 38.775 38.519 0.256 RESID 36 (I): H 7.726 7.726 7.912 -0.186 RESID 37 (S): N 124.416 124.416 119.168 5.248 RESID 37 (S): HA 4.610 4.610 4.759 -0.149 RESID 37 (S): CA 56.936 56.936 55.916 1.020 RESID 37 (S): CB 66.482 66.482 65.253 1.229 RESID 37 (S): H 8.773 8.773 8.021 0.752 RESID 38 (E): N 120.224 120.224 124.480 -4.256 RESID 38 (E): HA 3.830 3.830 4.007 -0.177 RESID 38 (E): CA 60.838 60.838 59.778 1.060 RESID 38 (E): CB 29.232 29.232 29.220 0.012 RESID 38 (E): H 8.907 8.907 9.080 -0.173 RESID 39 (A): N 118.688 118.688 121.165 -2.477 RESID 39 (A): HA 4.034 4.034 4.107 -0.073 RESID 39 (A): CA 55.386 55.386 54.520 0.866 RESID 39 (A): CB 18.254 18.254 18.323 -0.069 RESID 39 (A): H 8.086 8.086 7.548 0.538 RESID 40 (Q): N 117.818 117.818 117.387 0.431 RESID 40 (Q): HA 3.981 3.981 4.122 -0.141 RESID 40 (Q): CA 59.875 59.875 57.972 1.903 RESID 40 (Q): CB 30.184 30.184 28.822 1.362 RESID 40 (Q): H 7.595 7.595 7.623 -0.028 RESID 41 (L): N 115.183 115.183 119.976 -4.793 RESID 41 (L): HA 4.028 4.028 4.270 -0.242 RESID 41 (L): CA 56.582 56.582 57.877 -1.295 RESID 41 (L): CB 42.352 42.352 41.206 1.146 RESID 41 (L): H 7.402 7.402 7.921 -0.519 RESID 42 (K): N 115.853 115.853 115.333 0.520 RESID 42 (K): HA 4.668 4.668 4.764 -0.096 RESID 42 (K): CA 55.062 55.062 54.843 0.219 RESID 42 (K): CB 32.042 32.042 32.516 -0.474 RESID 42 (K): H 7.399 7.399 7.449 -0.050 RESID 43 (D): N 121.181 121.181 121.210 -0.029 RESID 43 (D): HA 4.599 4.599 4.704 -0.105 RESID 43 (D): CA 54.371 54.371 53.388 0.983 RESID 43 (D): CB 43.719 43.719 41.727 1.992 RESID 43 (D): H 7.276 7.276 7.698 -0.422 RESID 44 (R): HA 3.771 3.771 4.295 -0.524 RESID 44 (R): CA 61.165 61.165 58.381 2.784 RESID 44 (R): CB 30.543 30.543 30.052 0.491 RESID 45 (E): N 117.751 117.751 115.893 1.858 RESID 45 (E): HA 4.273 4.273 4.504 -0.231 RESID 45 (E): CA 59.493 59.493 57.500 1.993 RESID 45 (E): CB 29.876 29.876 30.307 -0.431 RESID 45 (E): H 8.407 8.407 8.188 0.219 RESID 46 (T): N 116.994 116.994 114.864 2.130 RESID 46 (T): HA 3.841 3.841 4.549 -0.708 RESID 46 (T): CA 67.321 67.321 64.794 2.527 RESID 46 (T): CB 68.156 68.156 70.531 -2.375 RESID 46 (T): H 8.974 8.974 7.744 1.230 RESID 47 (S): N 116.278 116.278 118.996 -2.718 RESID 47 (S): HA 4.074 4.074 4.271 -0.197 RESID 47 (S): CA 63.423 63.423 62.346 1.077 RESID 47 (S): CB 62.888 62.888 63.206 -0.318 RESID 47 (S): H 8.708 8.708 8.597 0.111 RESID 48 (K): N 124.024 124.024 122.571 1.453 RESID 48 (K): HA 3.712 3.712 3.598 0.114 RESID 48 (K): CA 59.480 59.480 58.894 0.586 RESID 48 (K): CB 32.541 32.541 31.961 0.580 RESID 48 (K): H 7.240 7.240 7.848 -0.608 RESID 49 (V): N 118.732 118.732 118.807 -0.075 RESID 49 (V): HA 3.773 3.773 3.728 0.045 RESID 49 (V): CA 66.003 66.003 65.822 0.181 RESID 49 (V): CB 31.694 31.694 31.469 0.225 RESID 49 (V): H 7.175 7.175 7.530 -0.355 RESID 50 (I): N 119.959 119.959 120.316 -0.357 RESID 50 (I): HA 3.470 3.470 3.657 -0.187 RESID 50 (I): CA 66.399 66.399 65.542 0.857 RESID 50 (I): CB 38.760 38.760 37.796 0.964 RESID 50 (I): H 7.641 7.641 7.841 -0.200 RESID 51 (Y): N 121.750 121.750 120.532 1.218 RESID 51 (Y): HA 3.769 3.769 4.093 -0.324 RESID 51 (Y): CA 62.919 62.919 60.540 2.379 RESID 51 (Y): CB 37.249 37.249 37.517 -0.268 RESID 51 (Y): H 8.987 8.987 8.460 0.527 RESID 52 (D): N 118.156 118.156 119.336 -1.180 RESID 52 (D): HA 4.104 4.104 3.846 0.258 RESID 52 (D): CA 57.434 57.434 57.384 0.050 RESID 52 (D): CB 40.679 40.679 40.528 0.151 RESID 52 (D): H 8.488 8.488 7.970 0.518 RESID 53 (F): N 118.287 118.287 119.136 -0.849 RESID 53 (F): HA 3.612 3.612 4.144 -0.532 RESID 53 (F): CA 61.888 61.888 61.386 0.502 RESID 53 (F): CB 38.478 38.478 39.072 -0.594 RESID 53 (F): H 7.294 7.294 7.548 -0.254 RESID 54 (I): N 121.343 121.343 118.956 2.387 RESID 54 (I): HA 3.286 3.286 3.398 -0.112 RESID 54 (I): CA 64.047 64.047 64.746 -0.699 RESID 54 (I): CB 37.125 37.125 37.750 -0.625 RESID 54 (I): H 7.949 7.949 7.348 0.601 RESID 55 (E): N 120.391 120.391 116.623 3.768 RESID 55 (E): HA 3.747 3.747 3.769 -0.022 RESID 55 (E): CA 59.405 59.405 58.094 1.310 RESID 55 (E): CB 29.718 29.718 29.319 0.399 RESID 55 (E): H 8.353 8.353 7.742 0.611 RESID 56 (K): N 118.327 118.327 115.574 2.753 RESID 56 (K): HA 4.034 4.034 4.291 -0.257 RESID 56 (K): CA 58.327 58.327 57.235 1.092 RESID 56 (K): CB 32.598 32.598 34.270 -1.672 RESID 56 (K): H 7.777 7.777 7.315 0.462 RESID 57 (T): N 112.519 112.519 112.602 -0.083 RESID 57 (T): HA 3.980 3.980 4.331 -0.351 RESID 57 (T): CA 63.471 63.471 62.433 1.038 RESID 57 (T): CB 69.515 69.515 70.707 -1.192 RESID 57 (T): H 7.488 7.488 7.897 -0.409 RESID 58 (G): N 108.258 108.258 108.791 -0.533 RESID 58 (G): CA 45.362 45.362 44.807 0.555 RESID 58 (G): H 7.663 7.663 7.132 0.531 RESID 59 (G): N 108.559 108.559 107.675 0.884 RESID 59 (G): CA 45.197 45.197 44.597 0.600 RESID 59 (G): H 8.089 8.089 7.609 0.480 RESID 60 (V): N 118.541 118.541 123.966 -5.425 RESID 60 (V): HA 3.842 3.842 3.563 0.279 RESID 60 (V): CA 63.930 63.930 65.141 -1.211 RESID 60 (V): CB 32.561 32.561 31.876 0.685 RESID 60 (V): H 8.238 8.238 7.616 0.622 RESID 61 (E): N 121.432 121.432 118.567 2.865 RESID 61 (E): HA 4.115 4.115 4.024 0.091 RESID 61 (E): CA 57.782 57.782 58.547 -0.765 RESID 61 (E): CB 29.964 29.964 29.115 0.849 RESID 61 (E): H 8.424 8.424 8.458 -0.034 RESID 62 (A): N 122.910 122.910 121.918 0.992 RESID 62 (A): HA 4.259 4.259 4.188 0.071 RESID 62 (A): CA 53.116 53.116 54.246 -1.130 RESID 62 (A): CB 19.474 19.474 18.810 0.664 RESID 62 (A): H 7.848 7.848 7.742 0.105 RESID 63 (V): N 117.033 117.033 118.382 -1.349 RESID 63 (V): HA 3.997 3.997 3.711 0.286 RESID 63 (V): CA 62.868 62.868 65.400 -2.532 RESID 63 (V): CB 32.433 32.433 31.477 0.955 RESID 63 (V): H 7.784 7.784 8.017 -0.233 RESID 64 (K): N 122.623 122.623 118.830 3.793 RESID 64 (K): HA 4.292 4.292 4.130 0.162 RESID 64 (K): CA 56.524 56.524 57.541 -1.017 RESID 64 (K): CB 33.491 33.491 32.645 0.846 RESID 64 (K): H 7.874 7.874 8.281 -0.407 N HA C CA CB H RESID 4 (F): 0.755 -0.333 ----- 1.050 -2.443 0.382 RESID 5 (Q): 0.037 -0.322 ----- -0.025 0.631 -0.568 RESID 6 (H): ----- 0.044 ----- -0.176 1.171 ----- RESID 7 (I): 9.986 -0.536 ----- 1.466 -2.491 0.272 RESID 8 (G): 5.581 ----- ----- -0.057 ----- -0.234 RESID 9 (H): 1.350 0.333 ----- -0.525 1.887 -0.093 RESID 10 (V): 2.919 0.244 ----- -0.385 1.307 0.918 RESID 11 (G): -5.564 ----- ----- 2.506 ----- -0.062 RESID 12 (W): -1.217 -0.829 ----- 2.632 -0.360 0.039 RESID 13 (D): 5.345 0.128 ----- -0.600 1.818 -0.172 RESID 14 (P): ----- -0.649 ----- -0.199 0.229 ----- RESID 15 (N): -2.755 -0.030 ----- -0.251 0.658 0.188 RESID 16 (T): -0.678 -0.077 ----- -0.087 -1.099 0.535 RESID 17 (G): 0.886 ----- ----- 1.359 ----- 0.648 RESID 18 (F): 0.830 -0.021 ----- -0.129 0.973 -0.158 RESID 19 (D): -5.285 -0.203 ----- 0.666 0.067 -0.785 RESID 20 (L): 2.036 0.067 ----- -0.707 -0.321 0.512 RESID 21 (N): -2.478 0.070 ----- -0.349 0.342 -0.274 RESID 22 (N): 1.472 -0.002 ----- -0.184 -0.180 -0.684 RESID 23 (L): -1.000 0.233 ----- -0.438 0.978 -0.121 RESID 24 (D): 6.969 -0.065 ----- -0.194 1.683 0.334 RESID 25 (P): ----- -0.129 ----- 0.721 0.220 ----- RESID 26 (E): 1.896 -0.141 ----- 3.180 -0.734 0.775 RESID 27 (L): -2.581 -0.013 ----- -0.919 -0.495 -0.041 RESID 28 (K): -0.507 -0.285 ----- 0.721 0.935 0.094 RESID 29 (N): -3.341 -0.055 ----- 0.554 0.137 -0.068 RESID 30 (L): 0.463 0.037 ----- 0.790 0.425 0.070 RESID 31 (F): 0.349 0.335 ----- -2.421 -1.193 0.238 RESID 32 (D): 1.919 0.045 ----- 1.136 -0.667 0.593 RESID 33 (M): 2.061 -0.054 ----- 1.391 0.271 1.207 RESID 34 (C): -4.175 0.155 ----- 0.949 0.051 -0.550 RESID 35 (G): -0.905 ----- ----- 1.962 ----- 0.070 RESID 36 (I): -1.163 -0.058 ----- -1.980 0.256 -0.186 RESID 37 (S): 5.248 -0.149 ----- 1.020 1.229 0.752 RESID 38 (E): -4.256 -0.177 ----- 1.060 0.012 -0.173 RESID 39 (A): -2.477 -0.073 ----- 0.866 -0.069 0.538 RESID 40 (Q): 0.431 -0.141 ----- 1.903 1.362 -0.028 RESID 41 (L): -4.793 -0.242 ----- -1.295 1.146 -0.519 RESID 42 (K): 0.520 -0.096 ----- 0.219 -0.474 -0.050 RESID 43 (D): -0.029 -0.105 ----- 0.983 1.992 -0.422 RESID 44 (R): ----- -0.524 ----- 2.784 0.491 ----- RESID 45 (E): 1.858 -0.231 ----- 1.993 -0.431 0.219 RESID 46 (T): 2.130 -0.708 ----- 2.527 -2.375 1.230 RESID 47 (S): -2.718 -0.197 ----- 1.077 -0.318 0.111 RESID 48 (K): 1.453 0.114 ----- 0.586 0.580 -0.608 RESID 49 (V): -0.075 0.045 ----- 0.181 0.225 -0.355 RESID 50 (I): -0.357 -0.187 ----- 0.857 0.964 -0.200 RESID 51 (Y): 1.218 -0.324 ----- 2.379 -0.268 0.527 RESID 52 (D): -1.180 0.258 ----- 0.050 0.151 0.518 RESID 53 (F): -0.849 -0.532 ----- 0.502 -0.594 -0.254 RESID 54 (I): 2.387 -0.112 ----- -0.699 -0.625 0.601 RESID 55 (E): 3.768 -0.022 ----- 1.310 0.399 0.611 RESID 56 (K): 2.753 -0.257 ----- 1.092 -1.672 0.462 RESID 57 (T): -0.083 -0.351 ----- 1.038 -1.192 -0.409 RESID 58 (G): -0.533 ----- ----- 0.555 ----- 0.531 RESID 59 (G): 0.884 ----- ----- 0.600 ----- 0.480 RESID 60 (V): -5.425 0.279 ----- -1.211 0.685 0.622 RESID 61 (E): 2.865 0.091 ----- -0.765 0.849 -0.034 RESID 62 (A): 0.992 0.071 ----- -1.130 0.664 0.105 RESID 63 (V): -1.349 0.286 ----- -2.532 0.955 -0.233 RESID 64 (K): 3.793 0.162 ----- -1.017 0.846 -0.407 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 57 Average Difference: -0.340 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 68 Average Difference: 0.064 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 62 Average Difference: -0.429 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 56 Average Difference: -0.158 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 57 Average Difference: -0.114 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.854 -0.195 RESID 3 (N): CA 53.510 53.510 53.141 0.369 RESID 3 (N): CB 39.050 39.050 38.849 0.201 RESID 4 (F): N 119.754 119.754 117.904 1.850 RESID 4 (F): HA 4.560 4.560 4.729 -0.169 RESID 4 (F): CA 57.986 57.986 57.520 0.466 RESID 4 (F): CB 39.494 39.494 42.052 -2.558 RESID 4 (F): H 8.250 8.250 8.375 -0.125 RESID 5 (Q): N 121.417 121.417 121.103 0.314 RESID 5 (Q): HA 4.207 4.207 4.558 -0.351 RESID 5 (Q): CA 56.411 56.411 56.424 -0.013 RESID 5 (Q): CB 29.622 29.622 29.013 0.609 RESID 5 (Q): H 8.279 8.279 8.845 -0.566 RESID 6 (H): HA 4.596 4.596 4.486 0.110 RESID 6 (H): CA 56.535 56.535 56.682 -0.147 RESID 6 (H): CB 30.976 30.976 30.001 0.975 RESID 7 (I): N 121.869 121.869 111.625 10.244 RESID 7 (I): HA 4.129 4.129 4.638 -0.509 RESID 7 (I): CA 61.583 61.583 60.047 1.536 RESID 7 (I): CB 38.732 38.732 41.402 -2.670 RESID 7 (I): H 7.925 7.925 7.689 0.236 RESID 8 (G): N 112.522 112.522 107.373 5.149 RESID 8 (G): CA 45.530 45.530 45.435 0.095 RESID 8 (G): H 8.536 8.536 8.708 -0.172 RESID 9 (H): N 119.940 119.940 118.056 1.884 RESID 9 (H): HA 4.718 4.718 4.454 0.264 RESID 9 (H): CA 56.736 56.736 56.957 -0.221 RESID 9 (H): CB 31.278 31.278 29.407 1.871 RESID 9 (H): H 8.296 8.296 8.364 -0.068 RESID 10 (V): N 123.124 123.124 120.111 3.013 RESID 10 (V): HA 4.183 4.183 3.886 0.297 RESID 10 (V): CA 62.819 62.819 62.733 0.086 RESID 10 (V): CB 33.138 33.138 32.687 0.451 RESID 10 (V): H 8.352 8.352 7.326 1.026 RESID 11 (G): N 111.709 111.709 112.687 -0.978 RESID 11 (G): CA 46.755 46.755 44.710 2.045 RESID 11 (G): H 8.551 8.551 8.486 0.065 RESID 12 (W): N 124.308 124.308 122.725 1.583 RESID 12 (W): HA 4.210 4.210 4.601 -0.391 RESID 12 (W): CA 57.890 57.890 56.401 1.489 RESID 12 (W): CB 31.341 31.341 30.364 0.977 RESID 12 (W): H 7.827 7.827 7.664 0.163 RESID 13 (D): N 129.079 129.079 123.922 5.157 RESID 13 (D): HA 4.333 4.333 4.104 0.229 RESID 13 (D): CA 50.190 50.190 50.845 -0.655 RESID 13 (D): CB 45.696 45.696 43.688 2.008 RESID 13 (D): H 6.916 6.916 6.979 -0.063 RESID 14 (P): HA 3.543 3.543 4.147 -0.604 RESID 14 (P): CA 63.745 63.745 63.920 -0.175 RESID 14 (P): CB 32.054 32.054 31.879 0.175 RESID 15 (N): N 113.293 113.293 114.464 -1.171 RESID 15 (N): HA 4.676 4.676 4.721 -0.045 RESID 15 (N): CA 54.799 54.799 54.011 0.788 RESID 15 (N): CB 40.182 40.182 39.816 0.366 RESID 15 (N): H 8.460 8.460 8.186 0.274 RESID 16 (T): N 108.071 108.071 108.095 -0.024 RESID 16 (T): HA 4.404 4.404 4.400 0.004 RESID 16 (T): CA 61.460 61.460 61.898 -0.438 RESID 16 (T): CB 69.888 69.888 71.380 -1.492 RESID 16 (T): H 7.713 7.713 7.327 0.386 RESID 17 (G): N 110.601 110.601 109.270 1.331 RESID 17 (G): CA 45.609 45.609 44.345 1.264 RESID 17 (G): H 7.915 7.915 7.061 0.854 RESID 18 (F): N 121.088 121.088 120.591 0.497 RESID 18 (F): HA 4.689 4.689 4.439 0.250 RESID 18 (F): CA 60.189 60.189 59.731 0.458 RESID 18 (F): CB 40.643 40.643 39.541 1.102 RESID 18 (F): H 8.655 8.655 8.866 -0.211 RESID 19 (D): N 119.354 119.354 125.419 -6.065 RESID 19 (D): HA 4.627 4.627 4.830 -0.203 RESID 19 (D): CA 52.862 52.862 53.645 -0.783 RESID 19 (D): CB 40.252 40.252 39.654 0.598 RESID 19 (D): H 8.312 8.312 8.637 -0.325 RESID 20 (L): N 125.509 125.509 122.360 3.149 RESID 20 (L): HA 4.102 4.102 4.039 0.063 RESID 20 (L): CA 56.988 56.988 58.243 -1.255 RESID 20 (L): CB 40.571 40.571 41.042 -0.471 RESID 20 (L): H 8.587 8.587 7.754 0.833 RESID 21 (N): N 115.731 115.731 116.717 -0.986 RESID 21 (N): HA 4.622 4.622 4.580 0.042 RESID 21 (N): CA 55.082 55.082 55.454 -0.372 RESID 21 (N): CB 38.806 38.806 38.434 0.372 RESID 21 (N): H 8.288 8.288 8.648 -0.360 RESID 22 (N): N 117.144 117.144 115.813 1.331 RESID 22 (N): HA 4.917 4.917 4.893 0.024 RESID 22 (N): CA 52.645 52.645 53.000 -0.355 RESID 22 (N): CB 40.144 40.144 40.194 -0.050 RESID 22 (N): H 7.441 7.441 8.022 -0.581 RESID 23 (L): N 122.074 122.074 122.737 -0.663 RESID 23 (L): HA 4.458 4.458 4.229 0.229 RESID 23 (L): CA 54.960 54.960 55.317 -0.357 RESID 23 (L): CB 43.681 43.681 42.677 1.004 RESID 23 (L): H 7.228 7.228 7.309 -0.081 RESID 24 (D): N 129.079 129.079 121.948 7.131 RESID 24 (D): HA 4.670 4.670 4.741 -0.071 RESID 24 (D): CA 53.367 53.367 53.303 0.064 RESID 24 (D): CB 43.206 43.206 41.529 1.677 RESID 24 (D): H 8.835 8.835 8.504 0.331 RESID 25 (P): HA 4.170 4.170 4.293 -0.123 RESID 25 (P): CA 65.462 65.462 64.740 0.722 RESID 25 (P): CB 32.552 32.552 32.327 0.225 RESID 26 (E): N 117.892 117.892 116.203 1.689 RESID 26 (E): HA 4.207 4.207 4.357 -0.150 RESID 26 (E): CA 59.233 59.233 56.659 2.574 RESID 26 (E): CB 29.400 29.400 29.724 -0.324 RESID 26 (E): H 8.882 8.882 8.230 0.651 RESID 27 (L): N 119.616 119.616 121.439 -1.823 RESID 27 (L): HA 3.670 3.670 3.669 0.001 RESID 27 (L): CA 56.861 56.861 58.497 -1.636 RESID 27 (L): CB 41.014 41.014 41.887 -0.873 RESID 27 (L): H 7.433 7.433 7.428 0.005 RESID 28 (K): N 118.343 118.343 118.789 -0.446 RESID 28 (K): HA 3.699 3.699 3.898 -0.199 RESID 28 (K): CA 59.894 59.894 59.092 0.802 RESID 28 (K): CB 32.160 32.160 31.110 1.050 RESID 28 (K): H 7.828 7.828 7.663 0.165 RESID 29 (N): N 115.568 115.568 119.183 -3.615 RESID 29 (N): HA 4.435 4.435 4.470 -0.035 RESID 29 (N): CA 56.306 56.306 55.631 0.675 RESID 29 (N): CB 38.274 38.274 38.016 0.258 RESID 29 (N): H 7.909 7.909 7.861 0.048 RESID 30 (L): N 122.071 122.071 121.330 0.741 RESID 30 (L): HA 4.024 4.024 3.977 0.047 RESID 30 (L): CA 58.413 58.413 57.975 0.438 RESID 30 (L): CB 41.134 41.134 41.592 -0.458 RESID 30 (L): H 7.498 7.498 7.654 -0.156 RESID 31 (F): N 118.487 118.487 117.669 0.818 RESID 31 (F): HA 4.377 4.377 4.023 0.354 RESID 31 (F): CA 57.992 57.992 59.649 -1.657 RESID 31 (F): CB 36.348 36.348 37.592 -1.244 RESID 31 (F): H 8.253 8.253 7.702 0.551 RESID 32 (D): N 120.175 120.175 117.610 2.565 RESID 32 (D): HA 4.485 4.485 4.458 0.027 RESID 32 (D): CA 57.722 57.722 56.072 1.651 RESID 32 (D): CB 40.526 40.526 41.290 -0.764 RESID 32 (D): H 8.687 8.687 8.187 0.500 RESID 33 (M): N 120.656 120.656 118.972 1.684 RESID 33 (M): HA 4.197 4.197 4.351 -0.154 RESID 33 (M): CA 59.128 59.128 57.582 1.546 RESID 33 (M): CB 33.069 33.069 33.060 0.009 RESID 33 (M): H 8.416 8.416 7.531 0.885 RESID 34 (C): N 114.156 114.156 117.772 -3.616 RESID 34 (C): HA 4.463 4.463 4.268 0.195 RESID 34 (C): CA 61.223 61.223 60.239 0.984 RESID 34 (C): CB 29.171 29.171 29.015 0.156 RESID 34 (C): H 7.517 7.517 8.325 -0.808 RESID 35 (G): N 106.854 106.854 108.296 -1.442 RESID 35 (G): CA 46.611 46.611 44.697 1.914 RESID 35 (G): H 7.781 7.781 7.738 0.043 RESID 36 (I): N 121.036 121.036 121.694 -0.658 RESID 36 (I): HA 4.233 4.233 4.017 0.216 RESID 36 (I): CA 60.634 60.634 62.551 -1.917 RESID 36 (I): CB 38.775 38.775 38.759 0.016 RESID 36 (I): H 7.726 7.726 7.847 -0.121 RESID 37 (S): N 124.416 124.416 118.726 5.690 RESID 37 (S): HA 4.610 4.610 4.692 -0.082 RESID 37 (S): CA 56.936 56.936 55.723 1.213 RESID 37 (S): CB 66.482 66.482 64.620 1.862 RESID 37 (S): H 8.773 8.773 8.240 0.533 RESID 38 (E): N 120.224 120.224 122.898 -2.674 RESID 38 (E): HA 3.830 3.830 4.026 -0.196 RESID 38 (E): CA 60.838 60.838 59.730 1.108 RESID 38 (E): CB 29.232 29.232 29.379 -0.147 RESID 38 (E): H 8.907 8.907 9.096 -0.189 RESID 39 (A): N 118.688 118.688 121.259 -2.571 RESID 39 (A): HA 4.034 4.034 4.128 -0.094 RESID 39 (A): CA 55.386 55.386 54.536 0.850 RESID 39 (A): CB 18.254 18.254 18.249 0.005 RESID 39 (A): H 8.086 8.086 7.637 0.449 RESID 40 (Q): N 117.818 117.818 116.917 0.901 RESID 40 (Q): HA 3.981 3.981 4.153 -0.172 RESID 40 (Q): CA 59.875 59.875 57.625 2.250 RESID 40 (Q): CB 30.184 30.184 28.790 1.394 RESID 40 (Q): H 7.595 7.595 7.661 -0.066 RESID 41 (L): N 115.183 115.183 120.133 -4.950 RESID 41 (L): HA 4.028 4.028 4.308 -0.280 RESID 41 (L): CA 56.582 56.582 57.669 -1.087 RESID 41 (L): CB 42.352 42.352 41.112 1.240 RESID 41 (L): H 7.402 7.402 7.828 -0.426 RESID 42 (K): N 115.853 115.853 116.005 -0.152 RESID 42 (K): HA 4.668 4.668 4.765 -0.097 RESID 42 (K): CA 55.062 55.062 54.364 0.698 RESID 42 (K): CB 32.042 32.042 32.104 -0.062 RESID 42 (K): H 7.399 7.399 7.528 -0.129 RESID 43 (D): N 121.181 121.181 120.583 0.598 RESID 43 (D): HA 4.599 4.599 4.780 -0.181 RESID 43 (D): CA 54.371 54.371 53.325 1.046 RESID 43 (D): CB 43.719 43.719 42.013 1.706 RESID 43 (D): H 7.276 7.276 7.621 -0.345 RESID 44 (R): HA 3.771 3.771 4.277 -0.506 RESID 44 (R): CA 61.165 61.165 58.515 2.650 RESID 44 (R): CB 30.543 30.543 30.003 0.540 RESID 45 (E): N 117.751 117.751 115.425 2.326 RESID 45 (E): HA 4.273 4.273 4.430 -0.157 RESID 45 (E): CA 59.493 59.493 57.701 1.792 RESID 45 (E): CB 29.876 29.876 29.903 -0.027 RESID 45 (E): H 8.407 8.407 8.190 0.217 RESID 46 (T): N 116.994 116.994 115.095 1.899 RESID 46 (T): HA 3.841 3.841 4.571 -0.730 RESID 46 (T): CA 67.321 67.321 64.872 2.449 RESID 46 (T): CB 68.156 68.156 70.747 -2.591 RESID 46 (T): H 8.974 8.974 7.793 1.181 RESID 47 (S): N 116.278 116.278 118.723 -2.445 RESID 47 (S): HA 4.074 4.074 4.290 -0.216 RESID 47 (S): CA 63.423 63.423 62.459 0.964 RESID 47 (S): CB 62.888 62.888 63.103 -0.215 RESID 47 (S): H 8.708 8.708 8.672 0.036 RESID 48 (K): N 124.024 124.024 122.581 1.443 RESID 48 (K): HA 3.712 3.712 3.558 0.154 RESID 48 (K): CA 59.480 59.480 58.865 0.615 RESID 48 (K): CB 32.541 32.541 31.971 0.570 RESID 48 (K): H 7.240 7.240 7.786 -0.546 RESID 49 (V): N 118.732 118.732 118.998 -0.266 RESID 49 (V): HA 3.773 3.773 3.680 0.093 RESID 49 (V): CA 66.003 66.003 66.183 -0.180 RESID 49 (V): CB 31.694 31.694 31.775 -0.081 RESID 49 (V): H 7.175 7.175 7.421 -0.246 RESID 50 (I): N 119.959 119.959 119.964 -0.005 RESID 50 (I): HA 3.470 3.470 3.652 -0.182 RESID 50 (I): CA 66.399 66.399 65.387 1.012 RESID 50 (I): CB 38.760 38.760 37.846 0.914 RESID 50 (I): H 7.641 7.641 7.868 -0.227 RESID 51 (Y): N 121.750 121.750 120.654 1.096 RESID 51 (Y): HA 3.769 3.769 4.118 -0.349 RESID 51 (Y): CA 62.919 62.919 60.312 2.607 RESID 51 (Y): CB 37.249 37.249 37.508 -0.259 RESID 51 (Y): H 8.987 8.987 8.527 0.460 RESID 52 (D): N 118.156 118.156 119.005 -0.849 RESID 52 (D): HA 4.104 4.104 3.759 0.345 RESID 52 (D): CA 57.434 57.434 57.307 0.127 RESID 52 (D): CB 40.679 40.679 40.460 0.219 RESID 52 (D): H 8.488 8.488 7.897 0.591 RESID 53 (F): N 118.287 118.287 118.285 0.002 RESID 53 (F): HA 3.612 3.612 4.149 -0.537 RESID 53 (F): CA 61.888 61.888 61.224 0.665 RESID 53 (F): CB 38.478 38.478 39.290 -0.812 RESID 53 (F): H 7.294 7.294 7.481 -0.187 RESID 54 (I): N 121.343 121.343 118.987 2.356 RESID 54 (I): HA 3.286 3.286 3.420 -0.134 RESID 54 (I): CA 64.047 64.047 64.681 -0.634 RESID 54 (I): CB 37.125 37.125 37.774 -0.649 RESID 54 (I): H 7.949 7.949 7.298 0.651 RESID 55 (E): N 120.391 120.391 116.772 3.619 RESID 55 (E): HA 3.747 3.747 3.719 0.028 RESID 55 (E): CA 59.405 59.405 58.283 1.122 RESID 55 (E): CB 29.718 29.718 29.574 0.144 RESID 55 (E): H 8.353 8.353 7.748 0.605 RESID 56 (K): N 118.327 118.327 112.202 6.125 RESID 56 (K): HA 4.034 4.034 4.398 -0.364 RESID 56 (K): CA 58.327 58.327 56.917 1.410 RESID 56 (K): CB 32.598 32.598 33.827 -1.229 RESID 56 (K): H 7.777 7.777 7.273 0.504 RESID 57 (T): N 112.519 112.519 113.531 -1.012 RESID 57 (T): HA 3.980 3.980 4.316 -0.336 RESID 57 (T): CA 63.471 63.471 62.340 1.131 RESID 57 (T): CB 69.515 69.515 70.526 -1.012 RESID 57 (T): H 7.488 7.488 7.956 -0.468 RESID 58 (G): N 108.258 108.258 109.147 -0.889 RESID 58 (G): CA 45.362 45.362 44.238 1.124 RESID 58 (G): H 7.663 7.663 6.992 0.671 RESID 59 (G): N 108.559 108.559 108.722 -0.163 RESID 59 (G): CA 45.197 45.197 44.391 0.806 RESID 59 (G): H 8.089 8.089 7.731 0.358 RESID 60 (V): N 118.541 118.541 124.159 -5.618 RESID 60 (V): HA 3.842 3.842 3.445 0.397 RESID 60 (V): CA 63.930 63.930 65.049 -1.119 RESID 60 (V): CB 32.561 32.561 31.564 0.997 RESID 60 (V): H 8.238 8.238 7.198 1.040 RESID 61 (E): N 121.432 121.432 118.392 3.040 RESID 61 (E): HA 4.115 4.115 4.088 0.027 RESID 61 (E): CA 57.782 57.782 58.462 -0.680 RESID 61 (E): CB 29.964 29.964 28.882 1.082 RESID 61 (E): H 8.424 8.424 8.366 0.058 RESID 62 (A): N 122.910 122.910 123.149 -0.239 RESID 62 (A): HA 4.259 4.259 4.140 0.119 RESID 62 (A): CA 53.116 53.116 54.300 -1.184 RESID 62 (A): CB 19.474 19.474 18.530 0.944 RESID 62 (A): H 7.848 7.848 8.027 -0.179 RESID 63 (V): N 117.033 117.033 116.532 0.501 RESID 63 (V): HA 3.997 3.997 3.747 0.250 RESID 63 (V): CA 62.868 62.868 65.220 -2.352 RESID 63 (V): CB 32.433 32.433 31.648 0.785 RESID 63 (V): H 7.784 7.784 7.952 -0.168 RESID 64 (K): N 122.623 122.623 119.106 3.517 RESID 64 (K): HA 4.292 4.292 4.071 0.221 RESID 64 (K): CA 56.524 56.524 58.233 -1.709 RESID 64 (K): CB 33.491 33.491 32.820 0.671 RESID 64 (K): H 7.874 7.874 8.066 -0.192 N HA C CA CB H RESID 4 (F): 1.850 -0.169 ----- 0.466 -2.558 -0.125 RESID 5 (Q): 0.314 -0.351 ----- -0.013 0.609 -0.566 RESID 6 (H): ----- 0.110 ----- -0.147 0.975 ----- RESID 7 (I): 10.244 -0.509 ----- 1.536 -2.670 0.236 RESID 8 (G): 5.149 ----- ----- 0.095 ----- -0.172 RESID 9 (H): 1.884 0.264 ----- -0.221 1.871 -0.068 RESID 10 (V): 3.013 0.297 ----- 0.086 0.451 1.026 RESID 11 (G): -0.978 ----- ----- 2.045 ----- 0.065 RESID 12 (W): 1.583 -0.391 ----- 1.489 0.977 0.163 RESID 13 (D): 5.157 0.229 ----- -0.655 2.008 -0.063 RESID 14 (P): ----- -0.604 ----- -0.175 0.175 ----- RESID 15 (N): -1.171 -0.045 ----- 0.788 0.366 0.274 RESID 16 (T): -0.024 0.004 ----- -0.438 -1.492 0.386 RESID 17 (G): 1.331 ----- ----- 1.264 ----- 0.854 RESID 18 (F): 0.497 0.250 ----- 0.458 1.102 -0.211 RESID 19 (D): -6.065 -0.203 ----- -0.783 0.598 -0.325 RESID 20 (L): 3.149 0.063 ----- -1.255 -0.471 0.833 RESID 21 (N): -0.986 0.042 ----- -0.372 0.372 -0.360 RESID 22 (N): 1.331 0.024 ----- -0.355 -0.050 -0.581 RESID 23 (L): -0.663 0.229 ----- -0.357 1.004 -0.081 RESID 24 (D): 7.131 -0.071 ----- 0.064 1.677 0.331 RESID 25 (P): ----- -0.123 ----- 0.722 0.225 ----- RESID 26 (E): 1.689 -0.150 ----- 2.574 -0.324 0.651 RESID 27 (L): -1.823 0.001 ----- -1.636 -0.873 0.005 RESID 28 (K): -0.446 -0.199 ----- 0.802 1.050 0.165 RESID 29 (N): -3.615 -0.035 ----- 0.675 0.258 0.048 RESID 30 (L): 0.741 0.047 ----- 0.438 -0.458 -0.156 RESID 31 (F): 0.818 0.354 ----- -1.657 -1.244 0.551 RESID 32 (D): 2.565 0.027 ----- 1.651 -0.764 0.500 RESID 33 (M): 1.684 -0.154 ----- 1.546 0.009 0.885 RESID 34 (C): -3.616 0.195 ----- 0.984 0.156 -0.808 RESID 35 (G): -1.442 ----- ----- 1.914 ----- 0.043 RESID 36 (I): -0.658 0.216 ----- -1.917 0.016 -0.121 RESID 37 (S): 5.690 -0.082 ----- 1.213 1.862 0.533 RESID 38 (E): -2.674 -0.196 ----- 1.108 -0.147 -0.189 RESID 39 (A): -2.571 -0.094 ----- 0.850 0.005 0.449 RESID 40 (Q): 0.901 -0.172 ----- 2.250 1.394 -0.066 RESID 41 (L): -4.950 -0.280 ----- -1.087 1.240 -0.426 RESID 42 (K): -0.152 -0.097 ----- 0.698 -0.062 -0.129 RESID 43 (D): 0.598 -0.181 ----- 1.046 1.706 -0.345 RESID 44 (R): ----- -0.506 ----- 2.650 0.540 ----- RESID 45 (E): 2.326 -0.157 ----- 1.792 -0.027 0.217 RESID 46 (T): 1.899 -0.730 ----- 2.449 -2.591 1.181 RESID 47 (S): -2.445 -0.216 ----- 0.964 -0.215 0.036 RESID 48 (K): 1.443 0.154 ----- 0.615 0.570 -0.546 RESID 49 (V): -0.266 0.093 ----- -0.180 -0.081 -0.246 RESID 50 (I): -0.005 -0.182 ----- 1.012 0.914 -0.227 RESID 51 (Y): 1.096 -0.349 ----- 2.607 -0.259 0.460 RESID 52 (D): -0.849 0.345 ----- 0.127 0.219 0.591 RESID 53 (F): 0.002 -0.537 ----- 0.665 -0.812 -0.187 RESID 54 (I): 2.356 -0.134 ----- -0.634 -0.649 0.651 RESID 55 (E): 3.619 0.028 ----- 1.122 0.144 0.605 RESID 56 (K): 6.125 -0.364 ----- 1.410 -1.229 0.504 RESID 57 (T): -1.012 -0.336 ----- 1.131 -1.012 -0.468 RESID 58 (G): -0.889 ----- ----- 1.124 ----- 0.671 RESID 59 (G): -0.163 ----- ----- 0.806 ----- 0.358 RESID 60 (V): -5.618 0.397 ----- -1.119 0.997 1.040 RESID 61 (E): 3.040 0.027 ----- -0.680 1.082 0.058 RESID 62 (A): -0.239 0.119 ----- -1.184 0.944 -0.179 RESID 63 (V): 0.501 0.250 ----- -2.352 0.785 -0.168 RESID 64 (K): 3.517 0.221 ----- -1.709 0.671 -0.192 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 57 Average Difference: -0.700 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 68 Average Difference: 0.038 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 62 Average Difference: -0.430 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 56 Average Difference: -0.164 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 57 Average Difference: -0.129 +/- 0.458 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.943 -0.284 RESID 3 (N): CA 53.510 53.510 52.353 1.157 RESID 3 (N): CB 39.050 39.050 39.557 -0.507 RESID 4 (F): N 119.754 119.754 120.470 -0.716 RESID 4 (F): HA 4.560 4.560 4.448 0.112 RESID 4 (F): CA 57.986 57.986 59.894 -1.908 RESID 4 (F): CB 39.494 39.494 40.029 -0.535 RESID 4 (F): H 8.250 8.250 8.485 -0.235 RESID 5 (Q): N 121.417 121.417 121.290 0.127 RESID 5 (Q): HA 4.207 4.207 4.527 -0.320 RESID 5 (Q): CA 56.411 56.411 56.816 -0.404 RESID 5 (Q): CB 29.622 29.622 28.936 0.686 RESID 5 (Q): H 8.279 8.279 8.981 -0.702 RESID 6 (H): HA 4.596 4.596 4.509 0.087 RESID 6 (H): CA 56.535 56.535 56.679 -0.145 RESID 6 (H): CB 30.976 30.976 29.928 1.048 RESID 7 (I): N 121.869 121.869 112.353 9.516 RESID 7 (I): HA 4.129 4.129 4.723 -0.594 RESID 7 (I): CA 61.583 61.583 60.190 1.393 RESID 7 (I): CB 38.732 38.732 41.947 -3.215 RESID 7 (I): H 7.925 7.925 7.633 0.292 RESID 8 (G): N 112.522 112.522 108.421 4.101 RESID 8 (G): CA 45.530 45.530 45.699 -0.169 RESID 8 (G): H 8.536 8.536 8.805 -0.269 RESID 9 (H): N 119.940 119.940 119.438 0.502 RESID 9 (H): HA 4.718 4.718 4.412 0.306 RESID 9 (H): CA 56.736 56.736 57.232 -0.496 RESID 9 (H): CB 31.278 31.278 29.509 1.769 RESID 9 (H): H 8.296 8.296 8.524 -0.228 RESID 10 (V): N 123.124 123.124 118.549 4.575 RESID 10 (V): HA 4.183 4.183 3.700 0.483 RESID 10 (V): CA 62.819 62.819 62.663 0.156 RESID 10 (V): CB 33.138 33.138 31.644 1.494 RESID 10 (V): H 8.352 8.352 7.334 1.018 RESID 11 (G): N 111.709 111.709 106.911 4.798 RESID 11 (G): CA 46.755 46.755 45.535 1.220 RESID 11 (G): H 8.551 8.551 7.520 1.031 RESID 12 (W): N 124.308 124.308 121.861 2.447 RESID 12 (W): HA 4.210 4.210 4.282 -0.072 RESID 12 (W): CA 57.890 57.890 56.988 0.902 RESID 12 (W): CB 31.341 31.341 30.078 1.263 RESID 12 (W): H 7.827 7.827 7.611 0.216 RESID 13 (D): N 129.079 129.079 124.932 4.147 RESID 13 (D): HA 4.333 4.333 4.170 0.163 RESID 13 (D): CA 50.190 50.190 51.216 -1.026 RESID 13 (D): CB 45.696 45.696 43.010 2.686 RESID 13 (D): H 6.916 6.916 6.816 0.100 RESID 14 (P): HA 3.543 3.543 4.186 -0.643 RESID 14 (P): CA 63.745 63.745 64.064 -0.319 RESID 14 (P): CB 32.054 32.054 31.795 0.259 RESID 15 (N): N 113.293 113.293 115.254 -1.961 RESID 15 (N): HA 4.676 4.676 4.749 -0.073 RESID 15 (N): CA 54.799 54.799 54.586 0.213 RESID 15 (N): CB 40.182 40.182 39.656 0.526 RESID 15 (N): H 8.460 8.460 8.198 0.262 RESID 16 (T): N 108.071 108.071 110.006 -1.935 RESID 16 (T): HA 4.404 4.404 4.447 -0.043 RESID 16 (T): CA 61.460 61.460 61.372 0.088 RESID 16 (T): CB 69.888 69.888 70.598 -0.710 RESID 16 (T): H 7.713 7.713 7.133 0.580 RESID 17 (G): N 110.601 110.601 109.903 0.698 RESID 17 (G): CA 45.609 45.609 44.229 1.380 RESID 17 (G): H 7.915 7.915 7.208 0.707 RESID 18 (F): N 121.088 121.088 121.403 -0.315 RESID 18 (F): HA 4.689 4.689 4.433 0.256 RESID 18 (F): CA 60.189 60.189 60.078 0.111 RESID 18 (F): CB 40.643 40.643 39.458 1.185 RESID 18 (F): H 8.655 8.655 8.661 -0.006 RESID 19 (D): N 119.354 119.354 124.539 -5.185 RESID 19 (D): HA 4.627 4.627 4.624 0.003 RESID 19 (D): CA 52.862 52.862 53.015 -0.153 RESID 19 (D): CB 40.252 40.252 39.283 0.969 RESID 19 (D): H 8.312 8.312 9.030 -0.718 RESID 20 (L): N 125.509 125.509 122.265 3.244 RESID 20 (L): HA 4.102 4.102 3.988 0.114 RESID 20 (L): CA 56.988 56.988 57.787 -0.799 RESID 20 (L): CB 40.571 40.571 40.406 0.165 RESID 20 (L): H 8.587 8.587 8.082 0.505 RESID 21 (N): N 115.731 115.731 117.154 -1.423 RESID 21 (N): HA 4.622 4.622 4.551 0.071 RESID 21 (N): CA 55.082 55.082 55.338 -0.256 RESID 21 (N): CB 38.806 38.806 38.252 0.555 RESID 21 (N): H 8.288 8.288 8.609 -0.321 RESID 22 (N): N 117.144 117.144 115.417 1.727 RESID 22 (N): HA 4.917 4.917 4.896 0.021 RESID 22 (N): CA 52.645 52.645 52.622 0.023 RESID 22 (N): CB 40.144 40.144 40.551 -0.407 RESID 22 (N): H 7.441 7.441 8.294 -0.853 RESID 23 (L): N 122.074 122.074 122.527 -0.453 RESID 23 (L): HA 4.458 4.458 4.295 0.163 RESID 23 (L): CA 54.960 54.960 55.926 -0.966 RESID 23 (L): CB 43.681 43.681 42.705 0.976 RESID 23 (L): H 7.228 7.228 7.527 -0.299 RESID 24 (D): N 129.079 129.079 122.134 6.945 RESID 24 (D): HA 4.670 4.670 4.705 -0.035 RESID 24 (D): CA 53.367 53.367 54.075 -0.708 RESID 24 (D): CB 43.206 43.206 41.719 1.487 RESID 24 (D): H 8.835 8.835 8.592 0.243 RESID 25 (P): HA 4.170 4.170 4.284 -0.114 RESID 25 (P): CA 65.462 65.462 64.790 0.672 RESID 25 (P): CB 32.552 32.552 32.305 0.247 RESID 26 (E): N 117.892 117.892 116.776 1.116 RESID 26 (E): HA 4.207 4.207 4.299 -0.092 RESID 26 (E): CA 59.233 59.233 56.741 2.492 RESID 26 (E): CB 29.400 29.400 30.286 -0.886 RESID 26 (E): H 8.882 8.882 8.170 0.712 RESID 27 (L): N 119.616 119.616 121.679 -2.063 RESID 27 (L): HA 3.670 3.670 3.667 0.003 RESID 27 (L): CA 56.861 56.861 57.723 -0.862 RESID 27 (L): CB 41.014 41.014 41.362 -0.348 RESID 27 (L): H 7.433 7.433 7.546 -0.113 RESID 28 (K): N 118.343 118.343 118.210 0.133 RESID 28 (K): HA 3.699 3.699 3.930 -0.231 RESID 28 (K): CA 59.894 59.894 59.408 0.486 RESID 28 (K): CB 32.160 32.160 31.256 0.904 RESID 28 (K): H 7.828 7.828 7.656 0.172 RESID 29 (N): N 115.568 115.568 119.017 -3.449 RESID 29 (N): HA 4.435 4.435 4.475 -0.040 RESID 29 (N): CA 56.306 56.306 55.554 0.752 RESID 29 (N): CB 38.274 38.274 37.996 0.278 RESID 29 (N): H 7.909 7.909 7.803 0.106 RESID 30 (L): N 122.071 122.071 121.273 0.798 RESID 30 (L): HA 4.024 4.024 3.984 0.040 RESID 30 (L): CA 58.413 58.413 58.061 0.352 RESID 30 (L): CB 41.134 41.134 41.708 -0.574 RESID 30 (L): H 7.498 7.498 7.799 -0.301 RESID 31 (F): N 118.487 118.487 117.575 0.912 RESID 31 (F): HA 4.377 4.377 4.027 0.350 RESID 31 (F): CA 57.992 57.992 59.660 -1.668 RESID 31 (F): CB 36.348 36.348 37.500 -1.152 RESID 31 (F): H 8.253 8.253 7.854 0.399 RESID 32 (D): N 120.175 120.175 118.294 1.881 RESID 32 (D): HA 4.485 4.485 4.470 0.015 RESID 32 (D): CA 57.722 57.722 56.302 1.420 RESID 32 (D): CB 40.526 40.526 41.263 -0.737 RESID 32 (D): H 8.687 8.687 8.257 0.430 RESID 33 (M): N 120.656 120.656 118.558 2.098 RESID 33 (M): HA 4.197 4.197 4.325 -0.128 RESID 33 (M): CA 59.128 59.128 57.926 1.202 RESID 33 (M): CB 33.069 33.069 33.281 -0.212 RESID 33 (M): H 8.416 8.416 7.538 0.878 RESID 34 (C): N 114.156 114.156 118.851 -4.695 RESID 34 (C): HA 4.463 4.463 4.268 0.195 RESID 34 (C): CA 61.223 61.223 60.470 0.753 RESID 34 (C): CB 29.171 29.171 28.797 0.374 RESID 34 (C): H 7.517 7.517 8.408 -0.891 RESID 35 (G): N 106.854 106.854 107.706 -0.852 RESID 35 (G): CA 46.611 46.611 44.699 1.913 RESID 35 (G): H 7.781 7.781 7.762 0.019 RESID 36 (I): N 121.036 121.036 121.698 -0.662 RESID 36 (I): HA 4.233 4.233 4.009 0.224 RESID 36 (I): CA 60.634 60.634 62.679 -2.045 RESID 36 (I): CB 38.775 38.775 38.738 0.037 RESID 36 (I): H 7.726 7.726 7.866 -0.140 RESID 37 (S): N 124.416 124.416 118.359 6.057 RESID 37 (S): HA 4.610 4.610 4.698 -0.088 RESID 37 (S): CA 56.936 56.936 55.753 1.183 RESID 37 (S): CB 66.482 66.482 64.727 1.755 RESID 37 (S): H 8.773 8.773 8.227 0.546 RESID 38 (E): N 120.224 120.224 122.402 -2.178 RESID 38 (E): HA 3.830 3.830 4.035 -0.205 RESID 38 (E): CA 60.838 60.838 59.778 1.060 RESID 38 (E): CB 29.232 29.232 29.374 -0.142 RESID 38 (E): H 8.907 8.907 9.092 -0.185 RESID 39 (A): N 118.688 118.688 121.183 -2.495 RESID 39 (A): HA 4.034 4.034 4.129 -0.095 RESID 39 (A): CA 55.386 55.386 54.566 0.820 RESID 39 (A): CB 18.254 18.254 18.215 0.039 RESID 39 (A): H 8.086 8.086 7.794 0.292 RESID 40 (Q): N 117.818 117.818 116.725 1.093 RESID 40 (Q): HA 3.981 3.981 4.177 -0.196 RESID 40 (Q): CA 59.875 59.875 57.621 2.254 RESID 40 (Q): CB 30.184 30.184 28.882 1.302 RESID 40 (Q): H 7.595 7.595 7.655 -0.060 RESID 41 (L): N 115.183 115.183 120.527 -5.344 RESID 41 (L): HA 4.028 4.028 4.286 -0.258 RESID 41 (L): CA 56.582 56.582 57.642 -1.060 RESID 41 (L): CB 42.352 42.352 40.970 1.382 RESID 41 (L): H 7.402 7.402 7.867 -0.465 RESID 42 (K): N 115.853 115.853 115.830 0.023 RESID 42 (K): HA 4.668 4.668 4.611 0.057 RESID 42 (K): CA 55.062 55.062 55.255 -0.193 RESID 42 (K): CB 32.042 32.042 32.541 -0.499 RESID 42 (K): H 7.399 7.399 7.565 -0.166 RESID 43 (D): N 121.181 121.181 121.119 0.062 RESID 43 (D): HA 4.599 4.599 4.654 -0.055 RESID 43 (D): CA 54.371 54.371 53.697 0.674 RESID 43 (D): CB 43.719 43.719 41.496 2.223 RESID 43 (D): H 7.276 7.276 7.732 -0.456 RESID 44 (R): HA 3.771 3.771 4.286 -0.515 RESID 44 (R): CA 61.165 61.165 58.510 2.655 RESID 44 (R): CB 30.543 30.543 30.000 0.543 RESID 45 (E): N 117.751 117.751 116.431 1.320 RESID 45 (E): HA 4.273 4.273 4.507 -0.234 RESID 45 (E): CA 59.493 59.493 58.068 1.425 RESID 45 (E): CB 29.876 29.876 30.295 -0.419 RESID 45 (E): H 8.407 8.407 8.407 -0.000 RESID 46 (T): N 116.994 116.994 116.539 0.455 RESID 46 (T): HA 3.841 3.841 4.300 -0.459 RESID 46 (T): CA 67.321 67.321 66.036 1.285 RESID 46 (T): CB 68.156 68.156 69.201 -1.046 RESID 46 (T): H 8.974 8.974 7.752 1.222 RESID 47 (S): N 116.278 116.278 118.576 -2.298 RESID 47 (S): HA 4.074 4.074 4.276 -0.202 RESID 47 (S): CA 63.423 63.423 62.256 1.167 RESID 47 (S): CB 62.888 62.888 63.120 -0.232 RESID 47 (S): H 8.708 8.708 8.490 0.218 RESID 48 (K): N 124.024 124.024 122.625 1.399 RESID 48 (K): HA 3.712 3.712 3.583 0.129 RESID 48 (K): CA 59.480 59.480 58.862 0.618 RESID 48 (K): CB 32.541 32.541 31.901 0.640 RESID 48 (K): H 7.240 7.240 7.747 -0.507 RESID 49 (V): N 118.732 118.732 119.150 -0.418 RESID 49 (V): HA 3.773 3.773 3.670 0.103 RESID 49 (V): CA 66.003 66.003 66.229 -0.226 RESID 49 (V): CB 31.694 31.694 31.726 -0.032 RESID 49 (V): H 7.175 7.175 7.479 -0.304 RESID 50 (I): N 119.959 119.959 119.868 0.091 RESID 50 (I): HA 3.470 3.470 3.666 -0.196 RESID 50 (I): CA 66.399 66.399 65.439 0.960 RESID 50 (I): CB 38.760 38.760 37.862 0.898 RESID 50 (I): H 7.641 7.641 7.820 -0.179 RESID 51 (Y): N 121.750 121.750 120.683 1.067 RESID 51 (Y): HA 3.769 3.769 4.102 -0.333 RESID 51 (Y): CA 62.919 62.919 60.217 2.702 RESID 51 (Y): CB 37.249 37.249 37.409 -0.160 RESID 51 (Y): H 8.987 8.987 8.543 0.444 RESID 52 (D): N 118.156 118.156 119.481 -1.325 RESID 52 (D): HA 4.104 4.104 3.754 0.350 RESID 52 (D): CA 57.434 57.434 57.821 -0.387 RESID 52 (D): CB 40.679 40.679 40.539 0.140 RESID 52 (D): H 8.488 8.488 8.063 0.425 RESID 53 (F): N 118.287 118.287 119.571 -1.284 RESID 53 (F): HA 3.612 3.612 4.126 -0.514 RESID 53 (F): CA 61.888 61.888 61.169 0.720 RESID 53 (F): CB 38.478 38.478 39.197 -0.719 RESID 53 (F): H 7.294 7.294 7.590 -0.296 RESID 54 (I): N 121.343 121.343 119.485 1.858 RESID 54 (I): HA 3.286 3.286 3.290 -0.004 RESID 54 (I): CA 64.047 64.047 65.509 -1.462 RESID 54 (I): CB 37.125 37.125 37.946 -0.821 RESID 54 (I): H 7.949 7.949 7.577 0.372 RESID 55 (E): N 120.391 120.391 117.252 3.139 RESID 55 (E): HA 3.747 3.747 3.756 -0.009 RESID 55 (E): CA 59.405 59.405 58.607 0.798 RESID 55 (E): CB 29.718 29.718 29.436 0.282 RESID 55 (E): H 8.353 8.353 7.932 0.421 RESID 56 (K): N 118.327 118.327 113.899 4.428 RESID 56 (K): HA 4.034 4.034 4.287 -0.253 RESID 56 (K): CA 58.327 58.327 57.148 1.179 RESID 56 (K): CB 32.598 32.598 34.093 -1.495 RESID 56 (K): H 7.777 7.777 7.267 0.510 RESID 57 (T): N 112.519 112.519 113.168 -0.649 RESID 57 (T): HA 3.980 3.980 4.351 -0.371 RESID 57 (T): CA 63.471 63.471 62.271 1.200 RESID 57 (T): CB 69.515 69.515 70.609 -1.094 RESID 57 (T): H 7.488 7.488 8.041 -0.553 RESID 58 (G): N 108.258 108.258 108.672 -0.414 RESID 58 (G): CA 45.362 45.362 44.573 0.789 RESID 58 (G): H 7.663 7.663 7.079 0.584 RESID 59 (G): N 108.559 108.559 107.761 0.798 RESID 59 (G): CA 45.197 45.197 44.459 0.737 RESID 59 (G): H 8.089 8.089 7.663 0.426 RESID 60 (V): N 118.541 118.541 123.836 -5.295 RESID 60 (V): HA 3.842 3.842 3.605 0.237 RESID 60 (V): CA 63.930 63.930 64.436 -0.506 RESID 60 (V): CB 32.561 32.561 31.691 0.870 RESID 60 (V): H 8.238 8.238 8.255 -0.017 RESID 61 (E): N 121.432 121.432 118.013 3.419 RESID 61 (E): HA 4.115 4.115 4.115 -0.000 RESID 61 (E): CA 57.782 57.782 58.005 -0.223 RESID 61 (E): CB 29.964 29.964 29.173 0.791 RESID 61 (E): H 8.424 8.424 8.393 0.031 RESID 62 (A): N 122.910 122.910 122.693 0.217 RESID 62 (A): HA 4.259 4.259 4.185 0.074 RESID 62 (A): CA 53.116 53.116 54.286 -1.170 RESID 62 (A): CB 19.474 19.474 18.608 0.866 RESID 62 (A): H 7.848 7.848 7.660 0.189 RESID 63 (V): N 117.033 117.033 117.625 -0.592 RESID 63 (V): HA 3.997 3.997 3.743 0.254 RESID 63 (V): CA 62.868 62.868 65.101 -2.233 RESID 63 (V): CB 32.433 32.433 30.999 1.434 RESID 63 (V): H 7.784 7.784 7.997 -0.213 RESID 64 (K): N 122.623 122.623 119.143 3.480 RESID 64 (K): HA 4.292 4.292 4.127 0.165 RESID 64 (K): CA 56.524 56.524 57.665 -1.141 RESID 64 (K): CB 33.491 33.491 32.543 0.948 RESID 64 (K): H 7.874 7.874 8.359 -0.485 N HA C CA CB H RESID 4 (F): -0.716 0.112 ----- -1.908 -0.535 -0.235 RESID 5 (Q): 0.127 -0.320 ----- -0.404 0.686 -0.702 RESID 6 (H): ----- 0.087 ----- -0.145 1.048 ----- RESID 7 (I): 9.516 -0.594 ----- 1.393 -3.215 0.292 RESID 8 (G): 4.101 ----- ----- -0.169 ----- -0.269 RESID 9 (H): 0.502 0.306 ----- -0.496 1.769 -0.228 RESID 10 (V): 4.575 0.483 ----- 0.156 1.494 1.018 RESID 11 (G): 4.798 ----- ----- 1.220 ----- 1.031 RESID 12 (W): 2.447 -0.072 ----- 0.902 1.263 0.216 RESID 13 (D): 4.147 0.163 ----- -1.026 2.686 0.100 RESID 14 (P): ----- -0.643 ----- -0.319 0.259 ----- RESID 15 (N): -1.961 -0.073 ----- 0.213 0.526 0.262 RESID 16 (T): -1.935 -0.043 ----- 0.088 -0.710 0.580 RESID 17 (G): 0.698 ----- ----- 1.380 ----- 0.707 RESID 18 (F): -0.315 0.256 ----- 0.111 1.185 -0.006 RESID 19 (D): -5.185 0.003 ----- -0.153 0.969 -0.718 RESID 20 (L): 3.244 0.114 ----- -0.799 0.165 0.505 RESID 21 (N): -1.423 0.071 ----- -0.256 0.555 -0.321 RESID 22 (N): 1.727 0.021 ----- 0.023 -0.407 -0.853 RESID 23 (L): -0.453 0.163 ----- -0.966 0.976 -0.299 RESID 24 (D): 6.945 -0.035 ----- -0.708 1.487 0.243 RESID 25 (P): ----- -0.114 ----- 0.672 0.247 ----- RESID 26 (E): 1.116 -0.092 ----- 2.492 -0.886 0.712 RESID 27 (L): -2.063 0.003 ----- -0.862 -0.348 -0.113 RESID 28 (K): 0.133 -0.231 ----- 0.486 0.904 0.172 RESID 29 (N): -3.449 -0.040 ----- 0.752 0.278 0.106 RESID 30 (L): 0.798 0.040 ----- 0.352 -0.574 -0.301 RESID 31 (F): 0.912 0.350 ----- -1.668 -1.152 0.399 RESID 32 (D): 1.881 0.015 ----- 1.420 -0.737 0.430 RESID 33 (M): 2.098 -0.128 ----- 1.202 -0.212 0.878 RESID 34 (C): -4.695 0.195 ----- 0.753 0.374 -0.891 RESID 35 (G): -0.852 ----- ----- 1.913 ----- 0.019 RESID 36 (I): -0.662 0.224 ----- -2.045 0.037 -0.140 RESID 37 (S): 6.057 -0.088 ----- 1.183 1.755 0.546 RESID 38 (E): -2.178 -0.205 ----- 1.060 -0.142 -0.185 RESID 39 (A): -2.495 -0.095 ----- 0.820 0.039 0.292 RESID 40 (Q): 1.093 -0.196 ----- 2.254 1.302 -0.060 RESID 41 (L): -5.344 -0.258 ----- -1.060 1.382 -0.465 RESID 42 (K): 0.023 0.057 ----- -0.193 -0.499 -0.166 RESID 43 (D): 0.062 -0.055 ----- 0.674 2.223 -0.456 RESID 44 (R): ----- -0.515 ----- 2.655 0.543 ----- RESID 45 (E): 1.320 -0.234 ----- 1.425 -0.419 -0.000 RESID 46 (T): 0.455 -0.459 ----- 1.285 -1.046 1.222 RESID 47 (S): -2.298 -0.202 ----- 1.167 -0.232 0.218 RESID 48 (K): 1.399 0.129 ----- 0.618 0.640 -0.507 RESID 49 (V): -0.418 0.103 ----- -0.226 -0.032 -0.304 RESID 50 (I): 0.091 -0.196 ----- 0.960 0.898 -0.179 RESID 51 (Y): 1.067 -0.333 ----- 2.702 -0.160 0.444 RESID 52 (D): -1.325 0.350 ----- -0.387 0.140 0.425 RESID 53 (F): -1.284 -0.514 ----- 0.720 -0.719 -0.296 RESID 54 (I): 1.858 -0.004 ----- -1.462 -0.821 0.372 RESID 55 (E): 3.139 -0.009 ----- 0.798 0.282 0.421 RESID 56 (K): 4.428 -0.253 ----- 1.179 -1.495 0.510 RESID 57 (T): -0.649 -0.371 ----- 1.200 -1.094 -0.553 RESID 58 (G): -0.414 ----- ----- 0.789 ----- 0.584 RESID 59 (G): 0.798 ----- ----- 0.737 ----- 0.426 RESID 60 (V): -5.295 0.237 ----- -0.506 0.870 -0.017 RESID 61 (E): 3.419 -0.000 ----- -0.223 0.791 0.031 RESID 62 (A): 0.217 0.074 ----- -1.170 0.866 0.189 RESID 63 (V): -0.592 0.254 ----- -2.233 1.434 -0.213 RESID 64 (K): 3.480 0.165 ----- -1.141 0.948 -0.485 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 57 Average Difference: -0.573 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 68 Average Difference: 0.011 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 62 Average Difference: -0.297 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 56 Average Difference: -0.269 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 57 Average Difference: -0.077 +/- 0.478 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.124 -0.465 RESID 3 (N): CA 53.510 53.510 52.667 0.843 RESID 3 (N): CB 39.050 39.050 39.725 -0.675 RESID 4 (F): N 119.754 119.754 121.267 -1.513 RESID 4 (F): HA 4.560 4.560 4.503 0.057 RESID 4 (F): CA 57.986 57.986 59.091 -1.105 RESID 4 (F): CB 39.494 39.494 40.070 -0.576 RESID 4 (F): H 8.250 8.250 8.469 -0.219 RESID 5 (Q): N 121.417 121.417 121.226 0.191 RESID 5 (Q): HA 4.207 4.207 4.451 -0.244 RESID 5 (Q): CA 56.411 56.411 56.660 -0.249 RESID 5 (Q): CB 29.622 29.622 29.180 0.442 RESID 5 (Q): H 8.279 8.279 8.790 -0.511 RESID 6 (H): HA 4.596 4.596 4.550 0.046 RESID 6 (H): CA 56.535 56.535 56.712 -0.177 RESID 6 (H): CB 30.976 30.976 29.787 1.189 RESID 7 (I): N 121.869 121.869 112.058 9.811 RESID 7 (I): HA 4.129 4.129 4.658 -0.529 RESID 7 (I): CA 61.583 61.583 60.148 1.435 RESID 7 (I): CB 38.732 38.732 42.072 -3.340 RESID 7 (I): H 7.925 7.925 7.599 0.326 RESID 8 (G): N 112.522 112.522 108.137 4.385 RESID 8 (G): CA 45.530 45.530 45.599 -0.069 RESID 8 (G): H 8.536 8.536 8.833 -0.297 RESID 9 (H): N 119.940 119.940 118.309 1.631 RESID 9 (H): HA 4.718 4.718 4.371 0.347 RESID 9 (H): CA 56.736 56.736 57.392 -0.657 RESID 9 (H): CB 31.278 31.278 29.522 1.756 RESID 9 (H): H 8.296 8.296 8.356 -0.060 RESID 10 (V): N 123.124 123.124 120.094 3.030 RESID 10 (V): HA 4.183 4.183 3.841 0.342 RESID 10 (V): CA 62.819 62.819 62.173 0.646 RESID 10 (V): CB 33.138 33.138 32.245 0.893 RESID 10 (V): H 8.352 8.352 7.024 1.328 RESID 11 (G): N 111.709 111.709 118.453 -6.744 RESID 11 (G): CA 46.755 46.755 44.380 2.375 RESID 11 (G): H 8.551 8.551 8.775 -0.224 RESID 12 (W): N 124.308 124.308 125.446 -1.138 RESID 12 (W): HA 4.210 4.210 5.023 -0.813 RESID 12 (W): CA 57.890 57.890 55.273 2.617 RESID 12 (W): CB 31.341 31.341 31.756 -0.415 RESID 12 (W): H 7.827 7.827 7.739 0.088 RESID 13 (D): N 129.079 129.079 123.320 5.759 RESID 13 (D): HA 4.333 4.333 4.222 0.111 RESID 13 (D): CA 50.190 50.190 50.724 -0.534 RESID 13 (D): CB 45.696 45.696 43.929 1.767 RESID 13 (D): H 6.916 6.916 7.129 -0.213 RESID 14 (P): HA 3.543 3.543 4.140 -0.597 RESID 14 (P): CA 63.745 63.745 63.663 0.082 RESID 14 (P): CB 32.054 32.054 32.060 -0.006 RESID 15 (N): N 113.293 113.293 114.429 -1.136 RESID 15 (N): HA 4.676 4.676 4.712 -0.036 RESID 15 (N): CA 54.799 54.799 54.115 0.684 RESID 15 (N): CB 40.182 40.182 39.912 0.270 RESID 15 (N): H 8.460 8.460 8.242 0.218 RESID 16 (T): N 108.071 108.071 107.869 0.202 RESID 16 (T): HA 4.404 4.404 4.409 -0.005 RESID 16 (T): CA 61.460 61.460 61.771 -0.311 RESID 16 (T): CB 69.888 69.888 71.514 -1.626 RESID 16 (T): H 7.713 7.713 7.309 0.404 RESID 17 (G): N 110.601 110.601 109.756 0.845 RESID 17 (G): CA 45.609 45.609 44.245 1.363 RESID 17 (G): H 7.915 7.915 7.269 0.646 RESID 18 (F): N 121.088 121.088 120.814 0.274 RESID 18 (F): HA 4.689 4.689 4.753 -0.064 RESID 18 (F): CA 60.189 60.189 60.171 0.018 RESID 18 (F): CB 40.643 40.643 39.610 1.033 RESID 18 (F): H 8.655 8.655 8.736 -0.081 RESID 19 (D): N 119.354 119.354 125.803 -6.449 RESID 19 (D): HA 4.627 4.627 4.864 -0.237 RESID 19 (D): CA 52.862 52.862 53.712 -0.849 RESID 19 (D): CB 40.252 40.252 39.903 0.349 RESID 19 (D): H 8.312 8.312 9.109 -0.797 RESID 20 (L): N 125.509 125.509 122.184 3.325 RESID 20 (L): HA 4.102 4.102 4.051 0.051 RESID 20 (L): CA 56.988 56.988 58.201 -1.213 RESID 20 (L): CB 40.571 40.571 40.907 -0.336 RESID 20 (L): H 8.587 8.587 7.791 0.796 RESID 21 (N): N 115.731 115.731 117.171 -1.440 RESID 21 (N): HA 4.622 4.622 4.568 0.054 RESID 21 (N): CA 55.082 55.082 55.261 -0.179 RESID 21 (N): CB 38.806 38.806 38.180 0.626 RESID 21 (N): H 8.288 8.288 8.606 -0.318 RESID 22 (N): N 117.144 117.144 115.864 1.280 RESID 22 (N): HA 4.917 4.917 4.893 0.024 RESID 22 (N): CA 52.645 52.645 52.905 -0.260 RESID 22 (N): CB 40.144 40.144 40.353 -0.209 RESID 22 (N): H 7.441 7.441 8.090 -0.649 RESID 23 (L): N 122.074 122.074 122.926 -0.852 RESID 23 (L): HA 4.458 4.458 4.233 0.225 RESID 23 (L): CA 54.960 54.960 55.358 -0.398 RESID 23 (L): CB 43.681 43.681 42.713 0.968 RESID 23 (L): H 7.228 7.228 7.378 -0.150 RESID 24 (D): N 129.079 129.079 121.987 7.092 RESID 24 (D): HA 4.670 4.670 4.729 -0.059 RESID 24 (D): CA 53.367 53.367 53.631 -0.264 RESID 24 (D): CB 43.206 43.206 41.569 1.637 RESID 24 (D): H 8.835 8.835 8.501 0.334 RESID 25 (P): HA 4.170 4.170 4.287 -0.117 RESID 25 (P): CA 65.462 65.462 64.734 0.728 RESID 25 (P): CB 32.552 32.552 32.287 0.265 RESID 26 (E): N 117.892 117.892 116.596 1.296 RESID 26 (E): HA 4.207 4.207 4.319 -0.112 RESID 26 (E): CA 59.233 59.233 56.518 2.715 RESID 26 (E): CB 29.400 29.400 30.238 -0.838 RESID 26 (E): H 8.882 8.882 8.162 0.720 RESID 27 (L): N 119.616 119.616 121.601 -1.985 RESID 27 (L): HA 3.670 3.670 3.645 0.025 RESID 27 (L): CA 56.861 56.861 57.836 -0.975 RESID 27 (L): CB 41.014 41.014 41.409 -0.395 RESID 27 (L): H 7.433 7.433 7.499 -0.066 RESID 28 (K): N 118.343 118.343 118.735 -0.392 RESID 28 (K): HA 3.699 3.699 3.946 -0.247 RESID 28 (K): CA 59.894 59.894 59.139 0.755 RESID 28 (K): CB 32.160 32.160 31.197 0.963 RESID 28 (K): H 7.828 7.828 7.703 0.125 RESID 29 (N): N 115.568 115.568 119.243 -3.675 RESID 29 (N): HA 4.435 4.435 4.471 -0.036 RESID 29 (N): CA 56.306 56.306 55.596 0.710 RESID 29 (N): CB 38.274 38.274 38.005 0.269 RESID 29 (N): H 7.909 7.909 7.858 0.051 RESID 30 (L): N 122.071 122.071 121.500 0.571 RESID 30 (L): HA 4.024 4.024 3.954 0.070 RESID 30 (L): CA 58.413 58.413 58.088 0.325 RESID 30 (L): CB 41.134 41.134 41.603 -0.469 RESID 30 (L): H 7.498 7.498 7.872 -0.374 RESID 31 (F): N 118.487 118.487 117.544 0.943 RESID 31 (F): HA 4.377 4.377 4.032 0.345 RESID 31 (F): CA 57.992 57.992 59.697 -1.705 RESID 31 (F): CB 36.348 36.348 37.625 -1.277 RESID 31 (F): H 8.253 8.253 7.792 0.461 RESID 32 (D): N 120.175 120.175 117.272 2.903 RESID 32 (D): HA 4.485 4.485 4.479 0.006 RESID 32 (D): CA 57.722 57.722 55.818 1.904 RESID 32 (D): CB 40.526 40.526 41.315 -0.789 RESID 32 (D): H 8.687 8.687 8.105 0.582 RESID 33 (M): N 120.656 120.656 118.958 1.698 RESID 33 (M): HA 4.197 4.197 4.377 -0.180 RESID 33 (M): CA 59.128 59.128 57.464 1.664 RESID 33 (M): CB 33.069 33.069 33.149 -0.080 RESID 33 (M): H 8.416 8.416 7.543 0.873 RESID 34 (C): N 114.156 114.156 117.368 -3.212 RESID 34 (C): HA 4.463 4.463 4.290 0.173 RESID 34 (C): CA 61.223 61.223 60.377 0.846 RESID 34 (C): CB 29.171 29.171 28.908 0.263 RESID 34 (C): H 7.517 7.517 8.328 -0.811 RESID 35 (G): N 106.854 106.854 108.216 -1.362 RESID 35 (G): CA 46.611 46.611 44.734 1.877 RESID 35 (G): H 7.781 7.781 7.641 0.140 RESID 36 (I): N 121.036 121.036 122.529 -1.493 RESID 36 (I): HA 4.233 4.233 4.074 0.159 RESID 36 (I): CA 60.634 60.634 62.128 -1.494 RESID 36 (I): CB 38.775 38.775 38.848 -0.073 RESID 36 (I): H 7.726 7.726 7.791 -0.065 RESID 37 (S): N 124.416 124.416 118.957 5.459 RESID 37 (S): HA 4.610 4.610 4.766 -0.156 RESID 37 (S): CA 56.936 56.936 56.206 0.730 RESID 37 (S): CB 66.482 66.482 66.344 0.138 RESID 37 (S): H 8.773 8.773 8.047 0.726 RESID 38 (E): N 120.224 120.224 122.477 -2.253 RESID 38 (E): HA 3.830 3.830 3.979 -0.149 RESID 38 (E): CA 60.838 60.838 59.419 1.419 RESID 38 (E): CB 29.232 29.232 29.385 -0.153 RESID 38 (E): H 8.907 8.907 9.062 -0.155 RESID 39 (A): N 118.688 118.688 121.339 -2.651 RESID 39 (A): HA 4.034 4.034 4.121 -0.087 RESID 39 (A): CA 55.386 55.386 54.718 0.668 RESID 39 (A): CB 18.254 18.254 18.230 0.024 RESID 39 (A): H 8.086 8.086 7.458 0.628 RESID 40 (Q): N 117.818 117.818 117.621 0.197 RESID 40 (Q): HA 3.981 3.981 4.081 -0.100 RESID 40 (Q): CA 59.875 59.875 57.941 1.933 RESID 40 (Q): CB 30.184 30.184 28.650 1.534 RESID 40 (Q): H 7.595 7.595 7.710 -0.115 RESID 41 (L): N 115.183 115.183 118.431 -3.248 RESID 41 (L): HA 4.028 4.028 4.279 -0.251 RESID 41 (L): CA 56.582 56.582 57.673 -1.091 RESID 41 (L): CB 42.352 42.352 41.068 1.284 RESID 41 (L): H 7.402 7.402 8.020 -0.618 RESID 42 (K): N 115.853 115.853 115.506 0.347 RESID 42 (K): HA 4.668 4.668 4.745 -0.077 RESID 42 (K): CA 55.062 55.062 54.858 0.204 RESID 42 (K): CB 32.042 32.042 32.451 -0.409 RESID 42 (K): H 7.399 7.399 7.421 -0.022 RESID 43 (D): N 121.181 121.181 121.189 -0.008 RESID 43 (D): HA 4.599 4.599 4.733 -0.134 RESID 43 (D): CA 54.371 54.371 53.437 0.934 RESID 43 (D): CB 43.719 43.719 42.078 1.641 RESID 43 (D): H 7.276 7.276 7.580 -0.304 RESID 44 (R): HA 3.771 3.771 4.286 -0.515 RESID 44 (R): CA 61.165 61.165 58.370 2.795 RESID 44 (R): CB 30.543 30.543 30.046 0.497 RESID 45 (E): N 117.751 117.751 115.647 2.104 RESID 45 (E): HA 4.273 4.273 4.529 -0.256 RESID 45 (E): CA 59.493 59.493 57.380 2.113 RESID 45 (E): CB 29.876 29.876 30.365 -0.489 RESID 45 (E): H 8.407 8.407 8.174 0.233 RESID 46 (T): N 116.994 116.994 115.373 1.621 RESID 46 (T): HA 3.841 3.841 4.562 -0.721 RESID 46 (T): CA 67.321 67.321 64.747 2.574 RESID 46 (T): CB 68.156 68.156 70.582 -2.426 RESID 46 (T): H 8.974 8.974 7.769 1.205 RESID 47 (S): N 116.278 116.278 118.801 -2.523 RESID 47 (S): HA 4.074 4.074 4.276 -0.202 RESID 47 (S): CA 63.423 63.423 62.449 0.974 RESID 47 (S): CB 62.888 62.888 63.258 -0.370 RESID 47 (S): H 8.708 8.708 8.570 0.138 RESID 48 (K): N 124.024 124.024 122.640 1.384 RESID 48 (K): HA 3.712 3.712 3.625 0.087 RESID 48 (K): CA 59.480 59.480 58.816 0.664 RESID 48 (K): CB 32.541 32.541 31.953 0.588 RESID 48 (K): H 7.240 7.240 7.842 -0.602 RESID 49 (V): N 118.732 118.732 118.980 -0.248 RESID 49 (V): HA 3.773 3.773 3.636 0.137 RESID 49 (V): CA 66.003 66.003 65.999 0.004 RESID 49 (V): CB 31.694 31.694 31.868 -0.174 RESID 49 (V): H 7.175 7.175 7.441 -0.266 RESID 50 (I): N 119.959 119.959 120.058 -0.099 RESID 50 (I): HA 3.470 3.470 3.684 -0.214 RESID 50 (I): CA 66.399 66.399 65.392 1.007 RESID 50 (I): CB 38.760 38.760 37.894 0.866 RESID 50 (I): H 7.641 7.641 7.949 -0.308 RESID 51 (Y): N 121.750 121.750 120.752 0.998 RESID 51 (Y): HA 3.769 3.769 4.126 -0.357 RESID 51 (Y): CA 62.919 62.919 60.376 2.543 RESID 51 (Y): CB 37.249 37.249 37.556 -0.306 RESID 51 (Y): H 8.987 8.987 8.522 0.465 RESID 52 (D): N 118.156 118.156 119.151 -0.995 RESID 52 (D): HA 4.104 4.104 3.807 0.297 RESID 52 (D): CA 57.434 57.434 57.297 0.137 RESID 52 (D): CB 40.679 40.679 40.538 0.141 RESID 52 (D): H 8.488 8.488 8.081 0.407 RESID 53 (F): N 118.287 118.287 119.426 -1.139 RESID 53 (F): HA 3.612 3.612 4.113 -0.501 RESID 53 (F): CA 61.888 61.888 61.052 0.836 RESID 53 (F): CB 38.478 38.478 39.250 -0.772 RESID 53 (F): H 7.294 7.294 7.562 -0.268 RESID 54 (I): N 121.343 121.343 119.287 2.056 RESID 54 (I): HA 3.286 3.286 3.295 -0.009 RESID 54 (I): CA 64.047 64.047 65.370 -1.323 RESID 54 (I): CB 37.125 37.125 37.843 -0.718 RESID 54 (I): H 7.949 7.949 7.529 0.420 RESID 55 (E): N 120.391 120.391 117.069 3.322 RESID 55 (E): HA 3.747 3.747 3.705 0.042 RESID 55 (E): CA 59.405 59.405 58.450 0.955 RESID 55 (E): CB 29.718 29.718 29.378 0.340 RESID 55 (E): H 8.353 8.353 7.794 0.559 RESID 56 (K): N 118.327 118.327 114.007 4.320 RESID 56 (K): HA 4.034 4.034 4.274 -0.240 RESID 56 (K): CA 58.327 58.327 57.161 1.166 RESID 56 (K): CB 32.598 32.598 34.139 -1.541 RESID 56 (K): H 7.777 7.777 7.289 0.488 RESID 57 (T): N 112.519 112.519 112.708 -0.189 RESID 57 (T): HA 3.980 3.980 4.375 -0.395 RESID 57 (T): CA 63.471 63.471 62.055 1.416 RESID 57 (T): CB 69.515 69.515 70.169 -0.654 RESID 57 (T): H 7.488 7.488 8.101 -0.613 RESID 58 (G): N 108.258 108.258 108.394 -0.136 RESID 58 (G): CA 45.362 45.362 44.615 0.746 RESID 58 (G): H 7.663 7.663 6.912 0.751 RESID 59 (G): N 108.559 108.559 108.141 0.418 RESID 59 (G): CA 45.197 45.197 44.725 0.472 RESID 59 (G): H 8.089 8.089 7.662 0.427 RESID 60 (V): N 118.541 118.541 124.090 -5.549 RESID 60 (V): HA 3.842 3.842 3.499 0.343 RESID 60 (V): CA 63.930 63.930 65.112 -1.181 RESID 60 (V): CB 32.561 32.561 31.825 0.736 RESID 60 (V): H 8.238 8.238 7.627 0.611 RESID 61 (E): N 121.432 121.432 117.216 4.216 RESID 61 (E): HA 4.115 4.115 4.111 0.004 RESID 61 (E): CA 57.782 57.782 58.302 -0.520 RESID 61 (E): CB 29.964 29.964 29.164 0.800 RESID 61 (E): H 8.424 8.424 8.305 0.119 RESID 62 (A): N 122.910 122.910 123.670 -0.760 RESID 62 (A): HA 4.259 4.259 4.118 0.141 RESID 62 (A): CA 53.116 53.116 54.539 -1.423 RESID 62 (A): CB 19.474 19.474 18.872 0.602 RESID 62 (A): H 7.848 7.848 7.603 0.245 RESID 63 (V): N 117.033 117.033 114.217 2.816 RESID 63 (V): HA 3.997 3.997 3.871 0.126 RESID 63 (V): CA 62.868 62.868 63.699 -0.831 RESID 63 (V): CB 32.433 32.433 31.481 0.952 RESID 63 (V): H 7.784 7.784 7.758 0.026 RESID 64 (K): N 122.623 122.623 120.263 2.360 RESID 64 (K): HA 4.292 4.292 4.159 0.133 RESID 64 (K): CA 56.524 56.524 58.044 -1.520 RESID 64 (K): CB 33.491 33.491 32.864 0.628 RESID 64 (K): H 7.874 7.874 7.835 0.039 N HA C CA CB H RESID 4 (F): -1.513 0.057 ----- -1.105 -0.576 -0.219 RESID 5 (Q): 0.191 -0.244 ----- -0.249 0.442 -0.511 RESID 6 (H): ----- 0.046 ----- -0.177 1.189 ----- RESID 7 (I): 9.811 -0.529 ----- 1.435 -3.340 0.326 RESID 8 (G): 4.385 ----- ----- -0.069 ----- -0.297 RESID 9 (H): 1.631 0.347 ----- -0.657 1.756 -0.060 RESID 10 (V): 3.030 0.342 ----- 0.646 0.893 1.328 RESID 11 (G): -6.744 ----- ----- 2.375 ----- -0.224 RESID 12 (W): -1.138 -0.813 ----- 2.617 -0.415 0.088 RESID 13 (D): 5.759 0.111 ----- -0.534 1.767 -0.213 RESID 14 (P): ----- -0.597 ----- 0.082 -0.006 ----- RESID 15 (N): -1.136 -0.036 ----- 0.684 0.270 0.218 RESID 16 (T): 0.202 -0.005 ----- -0.311 -1.626 0.404 RESID 17 (G): 0.845 ----- ----- 1.363 ----- 0.646 RESID 18 (F): 0.274 -0.064 ----- 0.018 1.033 -0.081 RESID 19 (D): -6.449 -0.237 ----- -0.849 0.349 -0.797 RESID 20 (L): 3.325 0.051 ----- -1.213 -0.336 0.796 RESID 21 (N): -1.440 0.054 ----- -0.179 0.626 -0.318 RESID 22 (N): 1.280 0.024 ----- -0.260 -0.209 -0.649 RESID 23 (L): -0.852 0.225 ----- -0.398 0.968 -0.150 RESID 24 (D): 7.092 -0.059 ----- -0.264 1.637 0.334 RESID 25 (P): ----- -0.117 ----- 0.728 0.265 ----- RESID 26 (E): 1.296 -0.112 ----- 2.715 -0.838 0.720 RESID 27 (L): -1.985 0.025 ----- -0.975 -0.395 -0.066 RESID 28 (K): -0.392 -0.247 ----- 0.755 0.963 0.125 RESID 29 (N): -3.675 -0.036 ----- 0.710 0.269 0.051 RESID 30 (L): 0.571 0.070 ----- 0.325 -0.469 -0.374 RESID 31 (F): 0.943 0.345 ----- -1.705 -1.277 0.461 RESID 32 (D): 2.903 0.006 ----- 1.904 -0.789 0.582 RESID 33 (M): 1.698 -0.180 ----- 1.664 -0.080 0.873 RESID 34 (C): -3.212 0.173 ----- 0.846 0.263 -0.811 RESID 35 (G): -1.362 ----- ----- 1.877 ----- 0.140 RESID 36 (I): -1.493 0.159 ----- -1.494 -0.073 -0.065 RESID 37 (S): 5.459 -0.156 ----- 0.730 0.138 0.726 RESID 38 (E): -2.253 -0.149 ----- 1.419 -0.153 -0.155 RESID 39 (A): -2.651 -0.087 ----- 0.668 0.024 0.628 RESID 40 (Q): 0.197 -0.100 ----- 1.933 1.534 -0.115 RESID 41 (L): -3.248 -0.251 ----- -1.091 1.284 -0.618 RESID 42 (K): 0.347 -0.077 ----- 0.204 -0.409 -0.022 RESID 43 (D): -0.008 -0.134 ----- 0.934 1.641 -0.304 RESID 44 (R): ----- -0.515 ----- 2.795 0.497 ----- RESID 45 (E): 2.104 -0.256 ----- 2.113 -0.489 0.233 RESID 46 (T): 1.621 -0.721 ----- 2.574 -2.426 1.205 RESID 47 (S): -2.523 -0.202 ----- 0.974 -0.370 0.138 RESID 48 (K): 1.384 0.087 ----- 0.664 0.588 -0.602 RESID 49 (V): -0.248 0.137 ----- 0.004 -0.174 -0.266 RESID 50 (I): -0.099 -0.214 ----- 1.007 0.866 -0.308 RESID 51 (Y): 0.998 -0.357 ----- 2.543 -0.306 0.465 RESID 52 (D): -0.995 0.297 ----- 0.137 0.141 0.407 RESID 53 (F): -1.139 -0.501 ----- 0.836 -0.772 -0.268 RESID 54 (I): 2.056 -0.009 ----- -1.323 -0.718 0.420 RESID 55 (E): 3.322 0.042 ----- 0.955 0.340 0.559 RESID 56 (K): 4.320 -0.240 ----- 1.166 -1.541 0.488 RESID 57 (T): -0.189 -0.395 ----- 1.416 -0.654 -0.613 RESID 58 (G): -0.136 ----- ----- 0.746 ----- 0.751 RESID 59 (G): 0.418 ----- ----- 0.472 ----- 0.427 RESID 60 (V): -5.549 0.343 ----- -1.181 0.736 0.611 RESID 61 (E): 4.216 0.004 ----- -0.520 0.800 0.119 RESID 62 (A): -0.760 0.141 ----- -1.423 0.602 0.245 RESID 63 (V): 2.816 0.126 ----- -0.831 0.952 0.026 RESID 64 (K): 2.360 0.133 ----- -1.520 0.628 0.039 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 57 Average Difference: -0.450 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 68 Average Difference: 0.048 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 62 Average Difference: -0.444 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 56 Average Difference: -0.078 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 57 Average Difference: -0.113 +/- 0.484 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.703 -0.044 RESID 3 (N): CA 53.510 53.510 53.807 -0.297 RESID 3 (N): CB 39.050 39.050 39.407 -0.357 RESID 4 (F): N 119.754 119.754 118.148 1.606 RESID 4 (F): HA 4.560 4.560 4.875 -0.315 RESID 4 (F): CA 57.986 57.986 57.493 0.493 RESID 4 (F): CB 39.494 39.494 41.067 -1.573 RESID 4 (F): H 8.250 8.250 8.093 0.157 RESID 5 (Q): N 121.417 121.417 120.390 1.027 RESID 5 (Q): HA 4.207 4.207 4.524 -0.317 RESID 5 (Q): CA 56.411 56.411 56.344 0.066 RESID 5 (Q): CB 29.622 29.622 28.932 0.690 RESID 5 (Q): H 8.279 8.279 8.832 -0.553 RESID 6 (H): HA 4.596 4.596 4.487 0.109 RESID 6 (H): CA 56.535 56.535 56.754 -0.219 RESID 6 (H): CB 30.976 30.976 30.039 0.937 RESID 7 (I): N 121.869 121.869 112.191 9.678 RESID 7 (I): HA 4.129 4.129 4.609 -0.480 RESID 7 (I): CA 61.583 61.583 60.210 1.373 RESID 7 (I): CB 38.732 38.732 41.120 -2.388 RESID 7 (I): H 7.925 7.925 7.624 0.301 RESID 8 (G): N 112.522 112.522 107.288 5.234 RESID 8 (G): CA 45.530 45.530 45.474 0.056 RESID 8 (G): H 8.536 8.536 8.732 -0.196 RESID 9 (H): N 119.940 119.940 118.424 1.516 RESID 9 (H): HA 4.718 4.718 4.430 0.288 RESID 9 (H): CA 56.736 56.736 57.002 -0.266 RESID 9 (H): CB 31.278 31.278 29.412 1.866 RESID 9 (H): H 8.296 8.296 8.313 -0.017 RESID 10 (V): N 123.124 123.124 119.675 3.449 RESID 10 (V): HA 4.183 4.183 3.857 0.326 RESID 10 (V): CA 62.819 62.819 62.645 0.174 RESID 10 (V): CB 33.138 33.138 32.758 0.380 RESID 10 (V): H 8.352 8.352 7.164 1.188 RESID 11 (G): N 111.709 111.709 113.178 -1.469 RESID 11 (G): CA 46.755 46.755 44.549 2.206 RESID 11 (G): H 8.551 8.551 8.411 0.140 RESID 12 (W): N 124.308 124.308 122.888 1.420 RESID 12 (W): HA 4.210 4.210 4.947 -0.737 RESID 12 (W): CA 57.890 57.890 55.144 2.746 RESID 12 (W): CB 31.341 31.341 31.259 0.081 RESID 12 (W): H 7.827 7.827 7.873 -0.046 RESID 13 (D): N 129.079 129.079 123.636 5.443 RESID 13 (D): HA 4.333 4.333 4.134 0.199 RESID 13 (D): CA 50.190 50.190 50.889 -0.699 RESID 13 (D): CB 45.696 45.696 43.737 1.959 RESID 13 (D): H 6.916 6.916 6.895 0.021 RESID 14 (P): HA 3.543 3.543 4.231 -0.688 RESID 14 (P): CA 63.745 63.745 63.851 -0.106 RESID 14 (P): CB 32.054 32.054 31.782 0.272 RESID 15 (N): N 113.293 113.293 115.044 -1.751 RESID 15 (N): HA 4.676 4.676 4.773 -0.097 RESID 15 (N): CA 54.799 54.799 54.390 0.409 RESID 15 (N): CB 40.182 40.182 40.499 -0.317 RESID 15 (N): H 8.460 8.460 8.166 0.294 RESID 16 (T): N 108.071 108.071 109.279 -1.208 RESID 16 (T): HA 4.404 4.404 4.520 -0.116 RESID 16 (T): CA 61.460 61.460 61.757 -0.297 RESID 16 (T): CB 69.888 69.888 71.210 -1.323 RESID 16 (T): H 7.713 7.713 7.301 0.412 RESID 17 (G): N 110.601 110.601 110.317 0.284 RESID 17 (G): CA 45.609 45.609 44.291 1.318 RESID 17 (G): H 7.915 7.915 7.328 0.587 RESID 18 (F): N 121.088 121.088 120.422 0.666 RESID 18 (F): HA 4.689 4.689 4.606 0.083 RESID 18 (F): CA 60.189 60.189 60.016 0.173 RESID 18 (F): CB 40.643 40.643 39.720 0.923 RESID 18 (F): H 8.655 8.655 8.670 -0.015 RESID 19 (D): N 119.354 119.354 124.737 -5.383 RESID 19 (D): HA 4.627 4.627 4.762 -0.135 RESID 19 (D): CA 52.862 52.862 52.502 0.360 RESID 19 (D): CB 40.252 40.252 39.405 0.847 RESID 19 (D): H 8.312 8.312 8.757 -0.445 RESID 20 (L): N 125.509 125.509 122.051 3.458 RESID 20 (L): HA 4.102 4.102 3.926 0.176 RESID 20 (L): CA 56.988 56.988 57.995 -1.007 RESID 20 (L): CB 40.571 40.571 41.737 -1.166 RESID 20 (L): H 8.587 8.587 8.046 0.541 RESID 21 (N): N 115.731 115.731 117.479 -1.748 RESID 21 (N): HA 4.622 4.622 4.588 0.034 RESID 21 (N): CA 55.082 55.082 55.504 -0.422 RESID 21 (N): CB 38.806 38.806 38.572 0.234 RESID 21 (N): H 8.288 8.288 8.660 -0.372 RESID 22 (N): N 117.144 117.144 115.230 1.914 RESID 22 (N): HA 4.917 4.917 4.878 0.039 RESID 22 (N): CA 52.645 52.645 52.734 -0.090 RESID 22 (N): CB 40.144 40.144 39.884 0.260 RESID 22 (N): H 7.441 7.441 8.141 -0.700 RESID 23 (L): N 122.074 122.074 122.945 -0.871 RESID 23 (L): HA 4.458 4.458 4.210 0.248 RESID 23 (L): CA 54.960 54.960 55.370 -0.410 RESID 23 (L): CB 43.681 43.681 42.883 0.798 RESID 23 (L): H 7.228 7.228 7.689 -0.461 RESID 24 (D): N 129.079 129.079 121.841 7.238 RESID 24 (D): HA 4.670 4.670 4.706 -0.036 RESID 24 (D): CA 53.367 53.367 53.825 -0.458 RESID 24 (D): CB 43.206 43.206 41.246 1.960 RESID 24 (D): H 8.835 8.835 8.515 0.320 RESID 25 (P): HA 4.170 4.170 4.279 -0.109 RESID 25 (P): CA 65.462 65.462 64.725 0.737 RESID 25 (P): CB 32.552 32.552 32.308 0.244 RESID 26 (E): N 117.892 117.892 115.729 2.163 RESID 26 (E): HA 4.207 4.207 4.359 -0.152 RESID 26 (E): CA 59.233 59.233 55.906 3.327 RESID 26 (E): CB 29.400 29.400 30.184 -0.784 RESID 26 (E): H 8.882 8.882 8.089 0.793 RESID 27 (L): N 119.616 119.616 122.302 -2.686 RESID 27 (L): HA 3.670 3.670 3.755 -0.085 RESID 27 (L): CA 56.861 56.861 57.766 -0.905 RESID 27 (L): CB 41.014 41.014 41.573 -0.559 RESID 27 (L): H 7.433 7.433 7.563 -0.130 RESID 28 (K): N 118.343 118.343 118.931 -0.588 RESID 28 (K): HA 3.699 3.699 3.985 -0.286 RESID 28 (K): CA 59.894 59.894 59.165 0.729 RESID 28 (K): CB 32.160 32.160 31.210 0.950 RESID 28 (K): H 7.828 7.828 7.713 0.115 RESID 29 (N): N 115.568 115.568 118.856 -3.288 RESID 29 (N): HA 4.435 4.435 4.475 -0.040 RESID 29 (N): CA 56.306 56.306 55.794 0.512 RESID 29 (N): CB 38.274 38.274 38.169 0.105 RESID 29 (N): H 7.909 7.909 8.029 -0.120 RESID 30 (L): N 122.071 122.071 121.148 0.923 RESID 30 (L): HA 4.024 4.024 4.009 0.015 RESID 30 (L): CA 58.413 58.413 57.932 0.481 RESID 30 (L): CB 41.134 41.134 40.928 0.206 RESID 30 (L): H 7.498 7.498 7.402 0.096 RESID 31 (F): N 118.487 118.487 118.357 0.130 RESID 31 (F): HA 4.377 4.377 4.042 0.335 RESID 31 (F): CA 57.992 57.992 60.620 -2.628 RESID 31 (F): CB 36.348 36.348 37.558 -1.210 RESID 31 (F): H 8.253 8.253 8.016 0.237 RESID 32 (D): N 120.175 120.175 118.257 1.918 RESID 32 (D): HA 4.485 4.485 4.427 0.058 RESID 32 (D): CA 57.722 57.722 56.575 1.147 RESID 32 (D): CB 40.526 40.526 41.241 -0.715 RESID 32 (D): H 8.687 8.687 8.126 0.561 RESID 33 (M): N 120.656 120.656 118.640 2.016 RESID 33 (M): HA 4.197 4.197 4.252 -0.055 RESID 33 (M): CA 59.128 59.128 57.661 1.466 RESID 33 (M): CB 33.069 33.069 32.870 0.199 RESID 33 (M): H 8.416 8.416 7.202 1.214 RESID 34 (C): N 114.156 114.156 117.315 -3.159 RESID 34 (C): HA 4.463 4.463 4.311 0.152 RESID 34 (C): CA 61.223 61.223 61.113 0.110 RESID 34 (C): CB 29.171 29.171 28.850 0.321 RESID 34 (C): H 7.517 7.517 8.213 -0.696 RESID 35 (G): N 106.854 106.854 107.783 -0.929 RESID 35 (G): CA 46.611 46.611 44.611 2.001 RESID 35 (G): H 7.781 7.781 7.727 0.054 RESID 36 (I): N 121.036 121.036 122.903 -1.867 RESID 36 (I): HA 4.233 4.233 4.280 -0.047 RESID 36 (I): CA 60.634 60.634 62.102 -1.468 RESID 36 (I): CB 38.775 38.775 38.526 0.249 RESID 36 (I): H 7.726 7.726 7.873 -0.147 RESID 37 (S): N 124.416 124.416 120.964 3.452 RESID 37 (S): HA 4.610 4.610 4.781 -0.171 RESID 37 (S): CA 56.936 56.936 56.498 0.438 RESID 37 (S): CB 66.482 66.482 66.237 0.245 RESID 37 (S): H 8.773 8.773 8.001 0.772 RESID 38 (E): N 120.224 120.224 122.515 -2.291 RESID 38 (E): HA 3.830 3.830 3.977 -0.147 RESID 38 (E): CA 60.838 60.838 59.469 1.369 RESID 38 (E): CB 29.232 29.232 29.434 -0.202 RESID 38 (E): H 8.907 8.907 9.083 -0.176 RESID 39 (A): N 118.688 118.688 120.867 -2.179 RESID 39 (A): HA 4.034 4.034 4.148 -0.114 RESID 39 (A): CA 55.386 55.386 54.527 0.859 RESID 39 (A): CB 18.254 18.254 18.129 0.125 RESID 39 (A): H 8.086 8.086 7.984 0.102 RESID 40 (Q): N 117.818 117.818 117.391 0.427 RESID 40 (Q): HA 3.981 3.981 4.115 -0.134 RESID 40 (Q): CA 59.875 59.875 58.065 1.810 RESID 40 (Q): CB 30.184 30.184 28.826 1.358 RESID 40 (Q): H 7.595 7.595 7.692 -0.097 RESID 41 (L): N 115.183 115.183 119.940 -4.757 RESID 41 (L): HA 4.028 4.028 4.268 -0.240 RESID 41 (L): CA 56.582 56.582 57.770 -1.188 RESID 41 (L): CB 42.352 42.352 41.194 1.159 RESID 41 (L): H 7.402 7.402 7.981 -0.579 RESID 42 (K): N 115.853 115.853 115.569 0.284 RESID 42 (K): HA 4.668 4.668 4.727 -0.059 RESID 42 (K): CA 55.062 55.062 54.958 0.104 RESID 42 (K): CB 32.042 32.042 32.603 -0.561 RESID 42 (K): H 7.399 7.399 7.525 -0.126 RESID 43 (D): N 121.181 121.181 121.258 -0.077 RESID 43 (D): HA 4.599 4.599 4.733 -0.134 RESID 43 (D): CA 54.371 54.371 53.491 0.880 RESID 43 (D): CB 43.719 43.719 42.065 1.654 RESID 43 (D): H 7.276 7.276 7.596 -0.320 RESID 44 (R): HA 3.771 3.771 4.295 -0.524 RESID 44 (R): CA 61.165 61.165 58.517 2.648 RESID 44 (R): CB 30.543 30.543 30.028 0.515 RESID 45 (E): N 117.751 117.751 116.352 1.399 RESID 45 (E): HA 4.273 4.273 4.509 -0.236 RESID 45 (E): CA 59.493 59.493 57.967 1.526 RESID 45 (E): CB 29.876 29.876 30.275 -0.399 RESID 45 (E): H 8.407 8.407 8.340 0.067 RESID 46 (T): N 116.994 116.994 115.837 1.157 RESID 46 (T): HA 3.841 3.841 4.385 -0.544 RESID 46 (T): CA 67.321 67.321 65.611 1.710 RESID 46 (T): CB 68.156 68.156 69.491 -1.335 RESID 46 (T): H 8.974 8.974 7.593 1.381 RESID 47 (S): N 116.278 116.278 118.684 -2.406 RESID 47 (S): HA 4.074 4.074 4.261 -0.187 RESID 47 (S): CA 63.423 63.423 62.272 1.151 RESID 47 (S): CB 62.888 62.888 63.138 -0.250 RESID 47 (S): H 8.708 8.708 8.549 0.159 RESID 48 (K): N 124.024 124.024 122.564 1.460 RESID 48 (K): HA 3.712 3.712 3.503 0.209 RESID 48 (K): CA 59.480 59.480 58.832 0.648 RESID 48 (K): CB 32.541 32.541 31.915 0.626 RESID 48 (K): H 7.240 7.240 7.819 -0.579 RESID 49 (V): N 118.732 118.732 118.954 -0.222 RESID 49 (V): HA 3.773 3.773 3.696 0.077 RESID 49 (V): CA 66.003 66.003 65.909 0.094 RESID 49 (V): CB 31.694 31.694 31.441 0.253 RESID 49 (V): H 7.175 7.175 7.529 -0.354 RESID 50 (I): N 119.959 119.959 120.090 -0.131 RESID 50 (I): HA 3.470 3.470 3.659 -0.189 RESID 50 (I): CA 66.399 66.399 65.471 0.928 RESID 50 (I): CB 38.760 38.760 37.797 0.963 RESID 50 (I): H 7.641 7.641 7.874 -0.233 RESID 51 (Y): N 121.750 121.750 120.616 1.134 RESID 51 (Y): HA 3.769 3.769 4.130 -0.361 RESID 51 (Y): CA 62.919 62.919 60.233 2.686 RESID 51 (Y): CB 37.249 37.249 37.531 -0.282 RESID 51 (Y): H 8.987 8.987 8.536 0.451 RESID 52 (D): N 118.156 118.156 119.090 -0.934 RESID 52 (D): HA 4.104 4.104 3.789 0.315 RESID 52 (D): CA 57.434 57.434 57.284 0.150 RESID 52 (D): CB 40.679 40.679 40.525 0.154 RESID 52 (D): H 8.488 8.488 7.922 0.566 RESID 53 (F): N 118.287 118.287 118.462 -0.175 RESID 53 (F): HA 3.612 3.612 4.146 -0.534 RESID 53 (F): CA 61.888 61.888 61.256 0.632 RESID 53 (F): CB 38.478 38.478 39.234 -0.756 RESID 53 (F): H 7.294 7.294 7.498 -0.204 RESID 54 (I): N 121.343 121.343 119.006 2.337 RESID 54 (I): HA 3.286 3.286 3.406 -0.120 RESID 54 (I): CA 64.047 64.047 64.765 -0.718 RESID 54 (I): CB 37.125 37.125 37.788 -0.663 RESID 54 (I): H 7.949 7.949 7.304 0.645 RESID 55 (E): N 120.391 120.391 116.997 3.394 RESID 55 (E): HA 3.747 3.747 3.716 0.031 RESID 55 (E): CA 59.405 59.405 58.352 1.053 RESID 55 (E): CB 29.718 29.718 29.402 0.316 RESID 55 (E): H 8.353 8.353 7.744 0.609 RESID 56 (K): N 118.327 118.327 113.232 5.095 RESID 56 (K): HA 4.034 4.034 4.300 -0.266 RESID 56 (K): CA 58.327 58.327 56.998 1.329 RESID 56 (K): CB 32.598 32.598 34.209 -1.611 RESID 56 (K): H 7.777 7.777 7.319 0.458 RESID 57 (T): N 112.519 112.519 113.377 -0.858 RESID 57 (T): HA 3.980 3.980 4.319 -0.339 RESID 57 (T): CA 63.471 63.471 62.267 1.204 RESID 57 (T): CB 69.515 69.515 70.488 -0.973 RESID 57 (T): H 7.488 7.488 7.959 -0.471 RESID 58 (G): N 108.258 108.258 108.689 -0.431 RESID 58 (G): CA 45.362 45.362 44.567 0.795 RESID 58 (G): H 7.663 7.663 7.058 0.605 RESID 59 (G): N 108.559 108.559 107.846 0.713 RESID 59 (G): CA 45.197 45.197 44.497 0.700 RESID 59 (G): H 8.089 8.089 7.673 0.416 RESID 60 (V): N 118.541 118.541 123.977 -5.436 RESID 60 (V): HA 3.842 3.842 3.521 0.321 RESID 60 (V): CA 63.930 63.930 65.093 -1.163 RESID 60 (V): CB 32.561 32.561 31.923 0.638 RESID 60 (V): H 8.238 8.238 7.474 0.764 RESID 61 (E): N 121.432 121.432 119.456 1.976 RESID 61 (E): HA 4.115 4.115 4.029 0.086 RESID 61 (E): CA 57.782 57.782 58.694 -0.912 RESID 61 (E): CB 29.964 29.964 28.793 1.171 RESID 61 (E): H 8.424 8.424 8.465 -0.041 RESID 62 (A): N 122.910 122.910 122.073 0.837 RESID 62 (A): HA 4.259 4.259 4.161 0.098 RESID 62 (A): CA 53.116 53.116 54.127 -1.012 RESID 62 (A): CB 19.474 19.474 18.671 0.803 RESID 62 (A): H 7.848 7.848 7.677 0.171 RESID 63 (V): N 117.033 117.033 118.020 -0.987 RESID 63 (V): HA 3.997 3.997 3.656 0.341 RESID 63 (V): CA 62.868 62.868 65.380 -2.513 RESID 63 (V): CB 32.433 32.433 31.659 0.774 RESID 63 (V): H 7.784 7.784 8.213 -0.429 RESID 64 (K): N 122.623 122.623 118.966 3.657 RESID 64 (K): HA 4.292 4.292 4.118 0.174 RESID 64 (K): CA 56.524 56.524 56.635 -0.111 RESID 64 (K): CB 33.491 33.491 32.596 0.895 RESID 64 (K): H 7.874 7.874 7.950 -0.076 N HA C CA CB H RESID 4 (F): 1.606 -0.315 ----- 0.493 -1.573 0.157 RESID 5 (Q): 1.027 -0.317 ----- 0.066 0.690 -0.553 RESID 6 (H): ----- 0.109 ----- -0.219 0.937 ----- RESID 7 (I): 9.678 -0.480 ----- 1.373 -2.388 0.301 RESID 8 (G): 5.234 ----- ----- 0.056 ----- -0.196 RESID 9 (H): 1.516 0.288 ----- -0.266 1.866 -0.017 RESID 10 (V): 3.449 0.326 ----- 0.174 0.380 1.188 RESID 11 (G): -1.469 ----- ----- 2.206 ----- 0.140 RESID 12 (W): 1.420 -0.737 ----- 2.746 0.081 -0.046 RESID 13 (D): 5.443 0.199 ----- -0.699 1.959 0.021 RESID 14 (P): ----- -0.688 ----- -0.106 0.272 ----- RESID 15 (N): -1.751 -0.097 ----- 0.409 -0.317 0.294 RESID 16 (T): -1.208 -0.116 ----- -0.297 -1.323 0.412 RESID 17 (G): 0.284 ----- ----- 1.318 ----- 0.587 RESID 18 (F): 0.666 0.083 ----- 0.173 0.923 -0.015 RESID 19 (D): -5.383 -0.135 ----- 0.360 0.847 -0.445 RESID 20 (L): 3.458 0.176 ----- -1.007 -1.166 0.541 RESID 21 (N): -1.748 0.034 ----- -0.422 0.234 -0.372 RESID 22 (N): 1.914 0.039 ----- -0.090 0.260 -0.700 RESID 23 (L): -0.871 0.248 ----- -0.410 0.798 -0.461 RESID 24 (D): 7.238 -0.036 ----- -0.458 1.960 0.320 RESID 25 (P): ----- -0.109 ----- 0.737 0.244 ----- RESID 26 (E): 2.163 -0.152 ----- 3.327 -0.784 0.793 RESID 27 (L): -2.686 -0.085 ----- -0.905 -0.559 -0.130 RESID 28 (K): -0.588 -0.286 ----- 0.729 0.950 0.115 RESID 29 (N): -3.288 -0.040 ----- 0.512 0.105 -0.120 RESID 30 (L): 0.923 0.015 ----- 0.481 0.206 0.096 RESID 31 (F): 0.130 0.335 ----- -2.628 -1.210 0.237 RESID 32 (D): 1.918 0.058 ----- 1.147 -0.715 0.561 RESID 33 (M): 2.016 -0.055 ----- 1.466 0.199 1.214 RESID 34 (C): -3.159 0.152 ----- 0.110 0.321 -0.696 RESID 35 (G): -0.929 ----- ----- 2.001 ----- 0.054 RESID 36 (I): -1.867 -0.047 ----- -1.468 0.249 -0.147 RESID 37 (S): 3.452 -0.171 ----- 0.438 0.245 0.772 RESID 38 (E): -2.291 -0.147 ----- 1.369 -0.202 -0.176 RESID 39 (A): -2.179 -0.114 ----- 0.859 0.125 0.102 RESID 40 (Q): 0.427 -0.134 ----- 1.810 1.358 -0.097 RESID 41 (L): -4.757 -0.240 ----- -1.188 1.159 -0.579 RESID 42 (K): 0.284 -0.059 ----- 0.104 -0.561 -0.126 RESID 43 (D): -0.077 -0.134 ----- 0.880 1.654 -0.320 RESID 44 (R): ----- -0.524 ----- 2.648 0.515 ----- RESID 45 (E): 1.399 -0.236 ----- 1.526 -0.399 0.067 RESID 46 (T): 1.157 -0.544 ----- 1.710 -1.335 1.381 RESID 47 (S): -2.406 -0.187 ----- 1.151 -0.250 0.159 RESID 48 (K): 1.460 0.209 ----- 0.648 0.626 -0.579 RESID 49 (V): -0.222 0.077 ----- 0.094 0.253 -0.354 RESID 50 (I): -0.131 -0.189 ----- 0.928 0.963 -0.233 RESID 51 (Y): 1.134 -0.361 ----- 2.686 -0.282 0.451 RESID 52 (D): -0.934 0.315 ----- 0.150 0.154 0.566 RESID 53 (F): -0.175 -0.534 ----- 0.632 -0.756 -0.204 RESID 54 (I): 2.337 -0.120 ----- -0.718 -0.663 0.645 RESID 55 (E): 3.394 0.031 ----- 1.053 0.316 0.609 RESID 56 (K): 5.095 -0.266 ----- 1.329 -1.611 0.458 RESID 57 (T): -0.858 -0.339 ----- 1.204 -0.973 -0.471 RESID 58 (G): -0.431 ----- ----- 0.795 ----- 0.605 RESID 59 (G): 0.713 ----- ----- 0.700 ----- 0.416 RESID 60 (V): -5.436 0.321 ----- -1.163 0.638 0.764 RESID 61 (E): 1.976 0.086 ----- -0.912 1.171 -0.041 RESID 62 (A): 0.837 0.098 ----- -1.012 0.803 0.171 RESID 63 (V): -0.987 0.341 ----- -2.513 0.774 -0.429 RESID 64 (K): 3.657 0.174 ----- -0.111 0.895 -0.076 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 57 Average Difference: -0.554 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 68 Average Difference: 0.049 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 62 Average Difference: -0.415 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 56 Average Difference: -0.138 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 57 Average Difference: -0.116 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.032 -0.373 RESID 3 (N): CA 53.510 53.510 52.598 0.912 RESID 3 (N): CB 39.050 39.050 40.016 -0.966 RESID 4 (F): N 119.754 119.754 119.480 0.274 RESID 4 (F): HA 4.560 4.560 4.928 -0.368 RESID 4 (F): CA 57.986 57.986 57.361 0.625 RESID 4 (F): CB 39.494 39.494 41.677 -2.183 RESID 4 (F): H 8.250 8.250 8.546 -0.296 RESID 5 (Q): N 121.417 121.417 120.685 0.732 RESID 5 (Q): HA 4.207 4.207 4.549 -0.342 RESID 5 (Q): CA 56.411 56.411 57.420 -1.009 RESID 5 (Q): CB 29.622 29.622 28.565 1.057 RESID 5 (Q): H 8.279 8.279 9.194 -0.915 RESID 6 (H): HA 4.596 4.596 4.382 0.214 RESID 6 (H): CA 56.535 56.535 58.196 -1.661 RESID 6 (H): CB 30.976 30.976 29.693 1.283 RESID 7 (I): N 121.869 121.869 109.568 12.301 RESID 7 (I): HA 4.129 4.129 4.773 -0.644 RESID 7 (I): CA 61.583 61.583 60.839 0.744 RESID 7 (I): CB 38.732 38.732 39.459 -0.727 RESID 7 (I): H 7.925 7.925 7.896 0.029 RESID 8 (G): N 112.522 112.522 109.581 2.941 RESID 8 (G): CA 45.530 45.530 45.821 -0.291 RESID 8 (G): H 8.536 8.536 8.590 -0.054 RESID 9 (H): N 119.940 119.940 119.859 0.081 RESID 9 (H): HA 4.718 4.718 4.322 0.396 RESID 9 (H): CA 56.736 56.736 58.313 -1.577 RESID 9 (H): CB 31.278 31.278 29.450 1.828 RESID 9 (H): H 8.296 8.296 7.830 0.466 RESID 10 (V): N 123.124 123.124 117.993 5.131 RESID 10 (V): HA 4.183 4.183 3.757 0.426 RESID 10 (V): CA 62.819 62.819 62.917 -0.098 RESID 10 (V): CB 33.138 33.138 31.411 1.727 RESID 10 (V): H 8.352 8.352 7.144 1.208 RESID 11 (G): N 111.709 111.709 107.157 4.552 RESID 11 (G): CA 46.755 46.755 45.653 1.102 RESID 11 (G): H 8.551 8.551 7.488 1.063 RESID 12 (W): N 124.308 124.308 120.896 3.412 RESID 12 (W): HA 4.210 4.210 4.399 -0.189 RESID 12 (W): CA 57.890 57.890 56.932 0.958 RESID 12 (W): CB 31.341 31.341 30.011 1.330 RESID 12 (W): H 7.827 7.827 7.690 0.137 RESID 13 (D): N 129.079 129.079 125.571 3.508 RESID 13 (D): HA 4.333 4.333 4.194 0.139 RESID 13 (D): CA 50.190 50.190 51.325 -1.135 RESID 13 (D): CB 45.696 45.696 43.204 2.492 RESID 13 (D): H 6.916 6.916 7.144 -0.228 RESID 14 (P): HA 3.543 3.543 4.184 -0.641 RESID 14 (P): CA 63.745 63.745 63.894 -0.149 RESID 14 (P): CB 32.054 32.054 31.783 0.271 RESID 15 (N): N 113.293 113.293 115.017 -1.724 RESID 15 (N): HA 4.676 4.676 4.768 -0.092 RESID 15 (N): CA 54.799 54.799 54.391 0.408 RESID 15 (N): CB 40.182 40.182 40.423 -0.241 RESID 15 (N): H 8.460 8.460 8.173 0.287 RESID 16 (T): N 108.071 108.071 109.208 -1.137 RESID 16 (T): HA 4.404 4.404 4.514 -0.110 RESID 16 (T): CA 61.460 61.460 61.865 -0.405 RESID 16 (T): CB 69.888 69.888 71.258 -1.370 RESID 16 (T): H 7.713 7.713 7.365 0.348 RESID 17 (G): N 110.601 110.601 110.085 0.516 RESID 17 (G): CA 45.609 45.609 44.246 1.363 RESID 17 (G): H 7.915 7.915 7.318 0.597 RESID 18 (F): N 121.088 121.088 120.999 0.089 RESID 18 (F): HA 4.689 4.689 4.462 0.227 RESID 18 (F): CA 60.189 60.189 60.436 -0.247 RESID 18 (F): CB 40.643 40.643 39.414 1.229 RESID 18 (F): H 8.655 8.655 8.726 -0.071 RESID 19 (D): N 119.354 119.354 125.420 -6.066 RESID 19 (D): HA 4.627 4.627 4.800 -0.173 RESID 19 (D): CA 52.862 52.862 53.556 -0.694 RESID 19 (D): CB 40.252 40.252 39.679 0.573 RESID 19 (D): H 8.312 8.312 8.801 -0.489 RESID 20 (L): N 125.509 125.509 121.774 3.735 RESID 20 (L): HA 4.102 4.102 4.043 0.059 RESID 20 (L): CA 56.988 56.988 58.261 -1.273 RESID 20 (L): CB 40.571 40.571 40.972 -0.401 RESID 20 (L): H 8.587 8.587 7.729 0.858 RESID 21 (N): N 115.731 115.731 116.944 -1.213 RESID 21 (N): HA 4.622 4.622 4.570 0.052 RESID 21 (N): CA 55.082 55.082 55.200 -0.118 RESID 21 (N): CB 38.806 38.806 38.273 0.533 RESID 21 (N): H 8.288 8.288 8.622 -0.334 RESID 22 (N): N 117.144 117.144 115.971 1.173 RESID 22 (N): HA 4.917 4.917 4.907 0.010 RESID 22 (N): CA 52.645 52.645 52.913 -0.268 RESID 22 (N): CB 40.144 40.144 40.471 -0.327 RESID 22 (N): H 7.441 7.441 8.062 -0.621 RESID 23 (L): N 122.074 122.074 122.027 0.047 RESID 23 (L): HA 4.458 4.458 4.240 0.218 RESID 23 (L): CA 54.960 54.960 55.577 -0.617 RESID 23 (L): CB 43.681 43.681 42.872 0.809 RESID 23 (L): H 7.228 7.228 7.352 -0.124 RESID 24 (D): N 129.079 129.079 121.323 7.756 RESID 24 (D): HA 4.670 4.670 4.732 -0.062 RESID 24 (D): CA 53.367 53.367 54.049 -0.682 RESID 24 (D): CB 43.206 43.206 41.603 1.603 RESID 24 (D): H 8.835 8.835 8.482 0.353 RESID 25 (P): HA 4.170 4.170 4.293 -0.123 RESID 25 (P): CA 65.462 65.462 64.843 0.619 RESID 25 (P): CB 32.552 32.552 32.324 0.228 RESID 26 (E): N 117.892 117.892 115.803 2.089 RESID 26 (E): HA 4.207 4.207 4.361 -0.154 RESID 26 (E): CA 59.233 59.233 56.123 3.110 RESID 26 (E): CB 29.400 29.400 30.233 -0.833 RESID 26 (E): H 8.882 8.882 8.139 0.743 RESID 27 (L): N 119.616 119.616 121.893 -2.277 RESID 27 (L): HA 3.670 3.670 3.798 -0.128 RESID 27 (L): CA 56.861 56.861 57.711 -0.850 RESID 27 (L): CB 41.014 41.014 41.573 -0.559 RESID 27 (L): H 7.433 7.433 7.503 -0.070 RESID 28 (K): N 118.343 118.343 119.065 -0.722 RESID 28 (K): HA 3.699 3.699 3.972 -0.273 RESID 28 (K): CA 59.894 59.894 59.207 0.687 RESID 28 (K): CB 32.160 32.160 31.181 0.979 RESID 28 (K): H 7.828 7.828 7.710 0.118 RESID 29 (N): N 115.568 115.568 119.069 -3.501 RESID 29 (N): HA 4.435 4.435 4.458 -0.023 RESID 29 (N): CA 56.306 56.306 55.760 0.546 RESID 29 (N): CB 38.274 38.274 38.146 0.128 RESID 29 (N): H 7.909 7.909 7.987 -0.078 RESID 30 (L): N 122.071 122.071 121.058 1.013 RESID 30 (L): HA 4.024 4.024 3.986 0.038 RESID 30 (L): CA 58.413 58.413 58.022 0.391 RESID 30 (L): CB 41.134 41.134 40.863 0.271 RESID 30 (L): H 7.498 7.498 7.644 -0.146 RESID 31 (F): N 118.487 118.487 118.236 0.251 RESID 31 (F): HA 4.377 4.377 4.034 0.343 RESID 31 (F): CA 57.992 57.992 60.702 -2.710 RESID 31 (F): CB 36.348 36.348 37.556 -1.208 RESID 31 (F): H 8.253 8.253 7.964 0.289 RESID 32 (D): N 120.175 120.175 118.080 2.095 RESID 32 (D): HA 4.485 4.485 4.478 0.007 RESID 32 (D): CA 57.722 57.722 56.417 1.305 RESID 32 (D): CB 40.526 40.526 41.241 -0.715 RESID 32 (D): H 8.687 8.687 8.239 0.448 RESID 33 (M): N 120.656 120.656 118.775 1.881 RESID 33 (M): HA 4.197 4.197 4.273 -0.076 RESID 33 (M): CA 59.128 59.128 57.765 1.363 RESID 33 (M): CB 33.069 33.069 32.944 0.125 RESID 33 (M): H 8.416 8.416 7.282 1.134 RESID 34 (C): N 114.156 114.156 118.631 -4.475 RESID 34 (C): HA 4.463 4.463 4.311 0.152 RESID 34 (C): CA 61.223 61.223 60.241 0.982 RESID 34 (C): CB 29.171 29.171 29.072 0.099 RESID 34 (C): H 7.517 7.517 8.073 -0.556 RESID 35 (G): N 106.854 106.854 107.629 -0.775 RESID 35 (G): CA 46.611 46.611 44.534 2.077 RESID 35 (G): H 7.781 7.781 7.764 0.017 RESID 36 (I): N 121.036 121.036 122.173 -1.137 RESID 36 (I): HA 4.233 4.233 4.284 -0.051 RESID 36 (I): CA 60.634 60.634 62.209 -1.575 RESID 36 (I): CB 38.775 38.775 38.278 0.497 RESID 36 (I): H 7.726 7.726 8.059 -0.333 RESID 37 (S): N 124.416 124.416 121.000 3.416 RESID 37 (S): HA 4.610 4.610 4.690 -0.080 RESID 37 (S): CA 56.936 56.936 56.222 0.714 RESID 37 (S): CB 66.482 66.482 65.074 1.408 RESID 37 (S): H 8.773 8.773 7.942 0.831 RESID 38 (E): N 120.224 120.224 124.412 -4.188 RESID 38 (E): HA 3.830 3.830 4.032 -0.202 RESID 38 (E): CA 60.838 60.838 60.004 0.834 RESID 38 (E): CB 29.232 29.232 29.021 0.211 RESID 38 (E): H 8.907 8.907 8.935 -0.028 RESID 39 (A): N 118.688 118.688 121.300 -2.612 RESID 39 (A): HA 4.034 4.034 4.115 -0.081 RESID 39 (A): CA 55.386 55.386 54.678 0.708 RESID 39 (A): CB 18.254 18.254 18.301 -0.047 RESID 39 (A): H 8.086 8.086 7.579 0.507 RESID 40 (Q): N 117.818 117.818 117.703 0.115 RESID 40 (Q): HA 3.981 3.981 4.115 -0.134 RESID 40 (Q): CA 59.875 59.875 58.191 1.684 RESID 40 (Q): CB 30.184 30.184 28.791 1.393 RESID 40 (Q): H 7.595 7.595 7.635 -0.040 RESID 41 (L): N 115.183 115.183 119.724 -4.541 RESID 41 (L): HA 4.028 4.028 4.299 -0.271 RESID 41 (L): CA 56.582 56.582 57.788 -1.206 RESID 41 (L): CB 42.352 42.352 41.162 1.190 RESID 41 (L): H 7.402 7.402 7.814 -0.412 RESID 42 (K): N 115.853 115.853 115.341 0.512 RESID 42 (K): HA 4.668 4.668 4.771 -0.103 RESID 42 (K): CA 55.062 55.062 54.535 0.527 RESID 42 (K): CB 32.042 32.042 32.422 -0.380 RESID 42 (K): H 7.399 7.399 7.414 -0.015 RESID 43 (D): N 121.181 121.181 121.329 -0.148 RESID 43 (D): HA 4.599 4.599 4.692 -0.093 RESID 43 (D): CA 54.371 54.371 53.523 0.848 RESID 43 (D): CB 43.719 43.719 41.669 2.050 RESID 43 (D): H 7.276 7.276 7.723 -0.447 RESID 44 (R): HA 3.771 3.771 4.283 -0.512 RESID 44 (R): CA 61.165 61.165 58.470 2.695 RESID 44 (R): CB 30.543 30.543 30.026 0.517 RESID 45 (E): N 117.751 117.751 116.333 1.418 RESID 45 (E): HA 4.273 4.273 4.475 -0.202 RESID 45 (E): CA 59.493 59.493 58.056 1.437 RESID 45 (E): CB 29.876 29.876 30.264 -0.388 RESID 45 (E): H 8.407 8.407 8.177 0.230 RESID 46 (T): N 116.994 116.994 116.146 0.848 RESID 46 (T): HA 3.841 3.841 4.413 -0.572 RESID 46 (T): CA 67.321 67.321 65.649 1.672 RESID 46 (T): CB 68.156 68.156 69.621 -1.465 RESID 46 (T): H 8.974 8.974 7.602 1.372 RESID 47 (S): N 116.278 116.278 118.422 -2.144 RESID 47 (S): HA 4.074 4.074 4.310 -0.236 RESID 47 (S): CA 63.423 63.423 62.352 1.071 RESID 47 (S): CB 62.888 62.888 63.083 -0.195 RESID 47 (S): H 8.708 8.708 8.646 0.062 RESID 48 (K): N 124.024 124.024 122.616 1.408 RESID 48 (K): HA 3.712 3.712 3.546 0.166 RESID 48 (K): CA 59.480 59.480 58.872 0.608 RESID 48 (K): CB 32.541 32.541 31.979 0.562 RESID 48 (K): H 7.240 7.240 7.775 -0.535 RESID 49 (V): N 118.732 118.732 119.051 -0.319 RESID 49 (V): HA 3.773 3.773 3.678 0.095 RESID 49 (V): CA 66.003 66.003 66.185 -0.182 RESID 49 (V): CB 31.694 31.694 31.765 -0.071 RESID 49 (V): H 7.175 7.175 7.503 -0.328 RESID 50 (I): N 119.959 119.959 119.961 -0.002 RESID 50 (I): HA 3.470 3.470 3.666 -0.196 RESID 50 (I): CA 66.399 66.399 65.457 0.942 RESID 50 (I): CB 38.760 38.760 37.874 0.886 RESID 50 (I): H 7.641 7.641 7.741 -0.100 RESID 51 (Y): N 121.750 121.750 120.576 1.174 RESID 51 (Y): HA 3.769 3.769 4.096 -0.327 RESID 51 (Y): CA 62.919 62.919 60.369 2.550 RESID 51 (Y): CB 37.249 37.249 37.485 -0.236 RESID 51 (Y): H 8.987 8.987 8.546 0.441 RESID 52 (D): N 118.156 118.156 119.421 -1.265 RESID 52 (D): HA 4.104 4.104 3.796 0.308 RESID 52 (D): CA 57.434 57.434 57.266 0.168 RESID 52 (D): CB 40.679 40.679 40.537 0.142 RESID 52 (D): H 8.488 8.488 7.974 0.514 RESID 53 (F): N 118.287 118.287 119.079 -0.792 RESID 53 (F): HA 3.612 3.612 4.166 -0.554 RESID 53 (F): CA 61.888 61.888 60.978 0.910 RESID 53 (F): CB 38.478 38.478 39.353 -0.875 RESID 53 (F): H 7.294 7.294 7.524 -0.230 RESID 54 (I): N 121.343 121.343 120.151 1.192 RESID 54 (I): HA 3.286 3.286 3.387 -0.101 RESID 54 (I): CA 64.047 64.047 65.328 -1.280 RESID 54 (I): CB 37.125 37.125 37.942 -0.817 RESID 54 (I): H 7.949 7.949 7.519 0.430 RESID 55 (E): N 120.391 120.391 116.608 3.783 RESID 55 (E): HA 3.747 3.747 3.818 -0.071 RESID 55 (E): CA 59.405 59.405 58.220 1.185 RESID 55 (E): CB 29.718 29.718 29.360 0.358 RESID 55 (E): H 8.353 8.353 7.846 0.507 RESID 56 (K): N 118.327 118.327 115.880 2.447 RESID 56 (K): HA 4.034 4.034 4.283 -0.249 RESID 56 (K): CA 58.327 58.327 57.328 0.999 RESID 56 (K): CB 32.598 32.598 34.219 -1.621 RESID 56 (K): H 7.777 7.777 7.311 0.466 RESID 57 (T): N 112.519 112.519 111.251 1.268 RESID 57 (T): HA 3.980 3.980 4.365 -0.385 RESID 57 (T): CA 63.471 63.471 61.903 1.568 RESID 57 (T): CB 69.515 69.515 70.616 -1.101 RESID 57 (T): H 7.488 7.488 7.921 -0.433 RESID 58 (G): N 108.258 108.258 109.131 -0.873 RESID 58 (G): CA 45.362 45.362 44.532 0.830 RESID 58 (G): H 7.663 7.663 7.195 0.468 RESID 59 (G): N 108.559 108.559 108.375 0.184 RESID 59 (G): CA 45.197 45.197 44.506 0.691 RESID 59 (G): H 8.089 8.089 7.681 0.408 RESID 60 (V): N 118.541 118.541 124.381 -5.840 RESID 60 (V): HA 3.842 3.842 3.652 0.190 RESID 60 (V): CA 63.930 63.930 64.936 -1.006 RESID 60 (V): CB 32.561 32.561 31.712 0.849 RESID 60 (V): H 8.238 8.238 8.232 0.006 RESID 61 (E): N 121.432 121.432 118.424 3.008 RESID 61 (E): HA 4.115 4.115 4.139 -0.024 RESID 61 (E): CA 57.782 57.782 58.293 -0.511 RESID 61 (E): CB 29.964 29.964 28.979 0.986 RESID 61 (E): H 8.424 8.424 8.492 -0.068 RESID 62 (A): N 122.910 122.910 122.342 0.568 RESID 62 (A): HA 4.259 4.259 4.209 0.050 RESID 62 (A): CA 53.116 53.116 54.137 -1.021 RESID 62 (A): CB 19.474 19.474 18.821 0.653 RESID 62 (A): H 7.848 7.848 7.593 0.255 RESID 63 (V): N 117.033 117.033 117.752 -0.719 RESID 63 (V): HA 3.997 3.997 3.751 0.246 RESID 63 (V): CA 62.868 62.868 65.093 -2.225 RESID 63 (V): CB 32.433 32.433 30.947 1.486 RESID 63 (V): H 7.784 7.784 8.156 -0.372 RESID 64 (K): N 122.623 122.623 119.272 3.351 RESID 64 (K): HA 4.292 4.292 4.114 0.178 RESID 64 (K): CA 56.524 56.524 57.698 -1.174 RESID 64 (K): CB 33.491 33.491 32.662 0.829 RESID 64 (K): H 7.874 7.874 8.255 -0.381 N HA C CA CB H RESID 4 (F): 0.274 -0.368 ----- 0.625 -2.183 -0.296 RESID 5 (Q): 0.732 -0.342 ----- -1.009 1.057 -0.915 RESID 6 (H): ----- 0.214 ----- -1.661 1.283 ----- RESID 7 (I): 12.301 -0.644 ----- 0.744 -0.727 0.029 RESID 8 (G): 2.941 ----- ----- -0.291 ----- -0.054 RESID 9 (H): 0.081 0.396 ----- -1.577 1.828 0.466 RESID 10 (V): 5.131 0.426 ----- -0.098 1.727 1.208 RESID 11 (G): 4.552 ----- ----- 1.102 ----- 1.063 RESID 12 (W): 3.412 -0.189 ----- 0.958 1.330 0.137 RESID 13 (D): 3.508 0.139 ----- -1.135 2.492 -0.228 RESID 14 (P): ----- -0.641 ----- -0.149 0.271 ----- RESID 15 (N): -1.724 -0.092 ----- 0.408 -0.241 0.287 RESID 16 (T): -1.137 -0.110 ----- -0.405 -1.370 0.348 RESID 17 (G): 0.516 ----- ----- 1.363 ----- 0.597 RESID 18 (F): 0.089 0.227 ----- -0.247 1.229 -0.071 RESID 19 (D): -6.066 -0.173 ----- -0.694 0.573 -0.489 RESID 20 (L): 3.735 0.059 ----- -1.273 -0.401 0.858 RESID 21 (N): -1.213 0.052 ----- -0.118 0.533 -0.334 RESID 22 (N): 1.173 0.010 ----- -0.268 -0.327 -0.621 RESID 23 (L): 0.047 0.218 ----- -0.617 0.809 -0.124 RESID 24 (D): 7.756 -0.062 ----- -0.682 1.603 0.353 RESID 25 (P): ----- -0.123 ----- 0.619 0.228 ----- RESID 26 (E): 2.089 -0.154 ----- 3.110 -0.833 0.743 RESID 27 (L): -2.277 -0.128 ----- -0.850 -0.559 -0.070 RESID 28 (K): -0.722 -0.273 ----- 0.687 0.979 0.118 RESID 29 (N): -3.501 -0.023 ----- 0.546 0.128 -0.078 RESID 30 (L): 1.013 0.038 ----- 0.391 0.271 -0.146 RESID 31 (F): 0.251 0.343 ----- -2.710 -1.208 0.289 RESID 32 (D): 2.095 0.007 ----- 1.305 -0.715 0.448 RESID 33 (M): 1.881 -0.076 ----- 1.363 0.125 1.134 RESID 34 (C): -4.475 0.152 ----- 0.982 0.099 -0.556 RESID 35 (G): -0.775 ----- ----- 2.077 ----- 0.017 RESID 36 (I): -1.137 -0.051 ----- -1.575 0.497 -0.333 RESID 37 (S): 3.416 -0.080 ----- 0.714 1.408 0.831 RESID 38 (E): -4.188 -0.202 ----- 0.834 0.211 -0.028 RESID 39 (A): -2.612 -0.081 ----- 0.708 -0.047 0.507 RESID 40 (Q): 0.115 -0.134 ----- 1.684 1.393 -0.040 RESID 41 (L): -4.541 -0.271 ----- -1.206 1.190 -0.412 RESID 42 (K): 0.512 -0.103 ----- 0.527 -0.380 -0.015 RESID 43 (D): -0.148 -0.093 ----- 0.848 2.050 -0.447 RESID 44 (R): ----- -0.512 ----- 2.695 0.517 ----- RESID 45 (E): 1.418 -0.202 ----- 1.437 -0.388 0.230 RESID 46 (T): 0.848 -0.572 ----- 1.672 -1.465 1.372 RESID 47 (S): -2.144 -0.236 ----- 1.071 -0.195 0.062 RESID 48 (K): 1.408 0.166 ----- 0.608 0.562 -0.535 RESID 49 (V): -0.319 0.095 ----- -0.182 -0.071 -0.328 RESID 50 (I): -0.002 -0.196 ----- 0.942 0.886 -0.100 RESID 51 (Y): 1.174 -0.327 ----- 2.550 -0.236 0.441 RESID 52 (D): -1.265 0.308 ----- 0.168 0.142 0.514 RESID 53 (F): -0.792 -0.554 ----- 0.910 -0.875 -0.230 RESID 54 (I): 1.192 -0.101 ----- -1.280 -0.817 0.430 RESID 55 (E): 3.783 -0.071 ----- 1.185 0.358 0.507 RESID 56 (K): 2.447 -0.249 ----- 0.999 -1.621 0.466 RESID 57 (T): 1.268 -0.385 ----- 1.568 -1.101 -0.433 RESID 58 (G): -0.873 ----- ----- 0.830 ----- 0.468 RESID 59 (G): 0.184 ----- ----- 0.691 ----- 0.408 RESID 60 (V): -5.840 0.190 ----- -1.006 0.849 0.006 RESID 61 (E): 3.008 -0.024 ----- -0.511 0.986 -0.068 RESID 62 (A): 0.568 0.050 ----- -1.021 0.653 0.255 RESID 63 (V): -0.719 0.246 ----- -2.225 1.486 -0.372 RESID 64 (K): 3.351 0.178 ----- -1.174 0.829 -0.381 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 57 Average Difference: -0.558 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 68 Average Difference: 0.045 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 62 Average Difference: -0.256 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 56 Average Difference: -0.247 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 57 Average Difference: -0.121 +/- 0.491 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.950 -0.291 RESID 3 (N): CA 53.510 53.510 53.026 0.484 RESID 3 (N): CB 39.050 39.050 39.897 -0.847 RESID 4 (F): N 119.754 119.754 119.796 -0.042 RESID 4 (F): HA 4.560 4.560 4.835 -0.275 RESID 4 (F): CA 57.986 57.986 57.355 0.631 RESID 4 (F): CB 39.494 39.494 41.407 -1.913 RESID 4 (F): H 8.250 8.250 7.993 0.257 RESID 5 (Q): N 121.417 121.417 121.587 -0.170 RESID 5 (Q): HA 4.207 4.207 4.447 -0.240 RESID 5 (Q): CA 56.411 56.411 57.746 -1.335 RESID 5 (Q): CB 29.622 29.622 28.172 1.450 RESID 5 (Q): H 8.279 8.279 9.152 -0.873 RESID 6 (H): HA 4.596 4.596 4.436 0.160 RESID 6 (H): CA 56.535 56.535 57.523 -0.988 RESID 6 (H): CB 30.976 30.976 29.570 1.407 RESID 7 (I): N 121.869 121.869 110.793 11.076 RESID 7 (I): HA 4.129 4.129 4.665 -0.536 RESID 7 (I): CA 61.583 61.583 61.288 0.295 RESID 7 (I): CB 38.732 38.732 38.965 -0.233 RESID 7 (I): H 7.925 7.925 7.868 0.057 RESID 8 (G): N 112.522 112.522 110.856 1.666 RESID 8 (G): CA 45.530 45.530 47.198 -1.668 RESID 8 (G): H 8.536 8.536 8.858 -0.322 RESID 9 (H): N 119.940 119.940 118.213 1.727 RESID 9 (H): HA 4.718 4.718 4.407 0.311 RESID 9 (H): CA 56.736 56.736 57.466 -0.730 RESID 9 (H): CB 31.278 31.278 29.782 1.496 RESID 9 (H): H 8.296 8.296 7.812 0.484 RESID 10 (V): N 123.124 123.124 120.280 2.844 RESID 10 (V): HA 4.183 4.183 3.796 0.387 RESID 10 (V): CA 62.819 62.819 63.196 -0.377 RESID 10 (V): CB 33.138 33.138 32.848 0.290 RESID 10 (V): H 8.352 8.352 7.147 1.205 RESID 11 (G): N 111.709 111.709 111.392 0.317 RESID 11 (G): CA 46.755 46.755 44.289 2.466 RESID 11 (G): H 8.551 8.551 8.227 0.324 RESID 12 (W): N 124.308 124.308 121.672 2.636 RESID 12 (W): HA 4.210 4.210 4.448 -0.238 RESID 12 (W): CA 57.890 57.890 56.337 1.553 RESID 12 (W): CB 31.341 31.341 29.915 1.426 RESID 12 (W): H 7.827 7.827 7.601 0.226 RESID 13 (D): N 129.079 129.079 124.281 4.798 RESID 13 (D): HA 4.333 4.333 4.120 0.213 RESID 13 (D): CA 50.190 50.190 50.912 -0.722 RESID 13 (D): CB 45.696 45.696 43.595 2.101 RESID 13 (D): H 6.916 6.916 7.173 -0.257 RESID 14 (P): HA 3.543 3.543 4.177 -0.634 RESID 14 (P): CA 63.745 63.745 63.787 -0.042 RESID 14 (P): CB 32.054 32.054 31.675 0.379 RESID 15 (N): N 113.293 113.293 114.478 -1.185 RESID 15 (N): HA 4.676 4.676 4.778 -0.102 RESID 15 (N): CA 54.799 54.799 54.079 0.720 RESID 15 (N): CB 40.182 40.182 40.351 -0.169 RESID 15 (N): H 8.460 8.460 8.058 0.402 RESID 16 (T): N 108.071 108.071 109.654 -1.583 RESID 16 (T): HA 4.404 4.404 4.498 -0.094 RESID 16 (T): CA 61.460 61.460 62.076 -0.616 RESID 16 (T): CB 69.888 69.888 71.552 -1.665 RESID 16 (T): H 7.713 7.713 7.353 0.360 RESID 17 (G): N 110.601 110.601 110.273 0.328 RESID 17 (G): CA 45.609 45.609 44.352 1.257 RESID 17 (G): H 7.915 7.915 7.361 0.554 RESID 18 (F): N 121.088 121.088 119.561 1.527 RESID 18 (F): HA 4.689 4.689 4.427 0.262 RESID 18 (F): CA 60.189 60.189 59.066 1.123 RESID 18 (F): CB 40.643 40.643 39.530 1.113 RESID 18 (F): H 8.655 8.655 8.722 -0.067 RESID 19 (D): N 119.354 119.354 125.780 -6.426 RESID 19 (D): HA 4.627 4.627 4.861 -0.234 RESID 19 (D): CA 52.862 52.862 53.541 -0.679 RESID 19 (D): CB 40.252 40.252 39.572 0.680 RESID 19 (D): H 8.312 8.312 8.907 -0.595 RESID 20 (L): N 125.509 125.509 121.971 3.538 RESID 20 (L): HA 4.102 4.102 4.052 0.050 RESID 20 (L): CA 56.988 56.988 58.126 -1.138 RESID 20 (L): CB 40.571 40.571 41.013 -0.442 RESID 20 (L): H 8.587 8.587 7.727 0.860 RESID 21 (N): N 115.731 115.731 117.262 -1.531 RESID 21 (N): HA 4.622 4.622 4.571 0.051 RESID 21 (N): CA 55.082 55.082 55.446 -0.364 RESID 21 (N): CB 38.806 38.806 38.364 0.442 RESID 21 (N): H 8.288 8.288 8.642 -0.354 RESID 22 (N): N 117.144 117.144 115.728 1.416 RESID 22 (N): HA 4.917 4.917 4.884 0.033 RESID 22 (N): CA 52.645 52.645 52.923 -0.278 RESID 22 (N): CB 40.144 40.144 40.147 -0.003 RESID 22 (N): H 7.441 7.441 8.016 -0.575 RESID 23 (L): N 122.074 122.074 123.106 -1.032 RESID 23 (L): HA 4.458 4.458 4.224 0.234 RESID 23 (L): CA 54.960 54.960 55.382 -0.422 RESID 23 (L): CB 43.681 43.681 42.764 0.917 RESID 23 (L): H 7.228 7.228 7.283 -0.055 RESID 24 (D): N 129.079 129.079 122.006 7.073 RESID 24 (D): HA 4.670 4.670 4.710 -0.040 RESID 24 (D): CA 53.367 53.367 53.813 -0.446 RESID 24 (D): CB 43.206 43.206 41.552 1.654 RESID 24 (D): H 8.835 8.835 8.502 0.333 RESID 25 (P): HA 4.170 4.170 4.284 -0.114 RESID 25 (P): CA 65.462 65.462 64.807 0.655 RESID 25 (P): CB 32.552 32.552 32.301 0.251 RESID 26 (E): N 117.892 117.892 116.672 1.220 RESID 26 (E): HA 4.207 4.207 4.316 -0.109 RESID 26 (E): CA 59.233 59.233 56.679 2.554 RESID 26 (E): CB 29.400 29.400 30.318 -0.918 RESID 26 (E): H 8.882 8.882 8.165 0.717 RESID 27 (L): N 119.616 119.616 121.779 -2.163 RESID 27 (L): HA 3.670 3.670 3.664 0.006 RESID 27 (L): CA 56.861 56.861 57.815 -0.953 RESID 27 (L): CB 41.014 41.014 41.384 -0.370 RESID 27 (L): H 7.433 7.433 7.561 -0.128 RESID 28 (K): N 118.343 118.343 118.665 -0.322 RESID 28 (K): HA 3.699 3.699 3.932 -0.233 RESID 28 (K): CA 59.894 59.894 59.097 0.797 RESID 28 (K): CB 32.160 32.160 31.184 0.976 RESID 28 (K): H 7.828 7.828 7.697 0.131 RESID 29 (N): N 115.568 115.568 119.294 -3.726 RESID 29 (N): HA 4.435 4.435 4.469 -0.034 RESID 29 (N): CA 56.306 56.306 55.680 0.626 RESID 29 (N): CB 38.274 38.274 38.108 0.166 RESID 29 (N): H 7.909 7.909 7.743 0.166 RESID 30 (L): N 122.071 122.071 121.460 0.611 RESID 30 (L): HA 4.024 4.024 3.958 0.066 RESID 30 (L): CA 58.413 58.413 58.044 0.369 RESID 30 (L): CB 41.134 41.134 41.574 -0.440 RESID 30 (L): H 7.498 7.498 7.951 -0.453 RESID 31 (F): N 118.487 118.487 117.510 0.977 RESID 31 (F): HA 4.377 4.377 4.039 0.338 RESID 31 (F): CA 57.992 57.992 59.614 -1.622 RESID 31 (F): CB 36.348 36.348 37.571 -1.223 RESID 31 (F): H 8.253 8.253 7.794 0.459 RESID 32 (D): N 120.175 120.175 117.536 2.639 RESID 32 (D): HA 4.485 4.485 4.463 0.022 RESID 32 (D): CA 57.722 57.722 56.029 1.693 RESID 32 (D): CB 40.526 40.526 41.291 -0.765 RESID 32 (D): H 8.687 8.687 8.175 0.512 RESID 33 (M): N 120.656 120.656 118.815 1.841 RESID 33 (M): HA 4.197 4.197 4.383 -0.186 RESID 33 (M): CA 59.128 59.128 57.504 1.624 RESID 33 (M): CB 33.069 33.069 33.191 -0.122 RESID 33 (M): H 8.416 8.416 7.550 0.866 RESID 34 (C): N 114.156 114.156 117.645 -3.489 RESID 34 (C): HA 4.463 4.463 4.287 0.176 RESID 34 (C): CA 61.223 61.223 60.242 0.981 RESID 34 (C): CB 29.171 29.171 28.911 0.260 RESID 34 (C): H 7.517 7.517 8.352 -0.835 RESID 35 (G): N 106.854 106.854 108.348 -1.494 RESID 35 (G): CA 46.611 46.611 44.707 1.904 RESID 35 (G): H 7.781 7.781 7.635 0.146 RESID 36 (I): N 121.036 121.036 121.863 -0.827 RESID 36 (I): HA 4.233 4.233 4.030 0.203 RESID 36 (I): CA 60.634 60.634 62.337 -1.703 RESID 36 (I): CB 38.775 38.775 38.839 -0.064 RESID 36 (I): H 7.726 7.726 7.889 -0.163 RESID 37 (S): N 124.416 124.416 119.478 4.938 RESID 37 (S): HA 4.610 4.610 4.662 -0.052 RESID 37 (S): CA 56.936 56.936 55.924 1.012 RESID 37 (S): CB 66.482 66.482 64.773 1.709 RESID 37 (S): H 8.773 8.773 8.281 0.492 RESID 38 (E): N 120.224 120.224 125.330 -5.106 RESID 38 (E): HA 3.830 3.830 3.957 -0.127 RESID 38 (E): CA 60.838 60.838 59.466 1.372 RESID 38 (E): CB 29.232 29.232 29.533 -0.301 RESID 38 (E): H 8.907 8.907 9.080 -0.173 RESID 39 (A): N 118.688 118.688 121.552 -2.864 RESID 39 (A): HA 4.034 4.034 4.054 -0.020 RESID 39 (A): CA 55.386 55.386 54.969 0.417 RESID 39 (A): CB 18.254 18.254 18.223 0.031 RESID 39 (A): H 8.086 8.086 7.559 0.527 RESID 40 (Q): N 117.818 117.818 116.017 1.801 RESID 40 (Q): HA 3.981 3.981 4.099 -0.118 RESID 40 (Q): CA 59.875 59.875 57.720 2.155 RESID 40 (Q): CB 30.184 30.184 28.783 1.401 RESID 40 (Q): H 7.595 7.595 7.585 0.010 RESID 41 (L): N 115.183 115.183 118.462 -3.279 RESID 41 (L): HA 4.028 4.028 4.301 -0.273 RESID 41 (L): CA 56.582 56.582 57.240 -0.658 RESID 41 (L): CB 42.352 42.352 40.737 1.615 RESID 41 (L): H 7.402 7.402 7.889 -0.487 RESID 42 (K): N 115.853 115.853 115.847 0.006 RESID 42 (K): HA 4.668 4.668 4.714 -0.046 RESID 42 (K): CA 55.062 55.062 55.002 0.060 RESID 42 (K): CB 32.042 32.042 32.457 -0.415 RESID 42 (K): H 7.399 7.399 7.565 -0.166 RESID 43 (D): N 121.181 121.181 121.117 0.064 RESID 43 (D): HA 4.599 4.599 4.699 -0.100 RESID 43 (D): CA 54.371 54.371 53.381 0.990 RESID 43 (D): CB 43.719 43.719 41.433 2.286 RESID 43 (D): H 7.276 7.276 7.742 -0.466 RESID 44 (R): HA 3.771 3.771 4.312 -0.541 RESID 44 (R): CA 61.165 61.165 58.384 2.781 RESID 44 (R): CB 30.543 30.543 30.029 0.514 RESID 45 (E): N 117.751 117.751 115.960 1.791 RESID 45 (E): HA 4.273 4.273 4.487 -0.214 RESID 45 (E): CA 59.493 59.493 57.593 1.900 RESID 45 (E): CB 29.876 29.876 30.326 -0.450 RESID 45 (E): H 8.407 8.407 8.347 0.060 RESID 46 (T): N 116.994 116.994 115.090 1.904 RESID 46 (T): HA 3.841 3.841 4.556 -0.715 RESID 46 (T): CA 67.321 67.321 64.637 2.684 RESID 46 (T): CB 68.156 68.156 70.521 -2.365 RESID 46 (T): H 8.974 8.974 7.739 1.235 RESID 47 (S): N 116.278 116.278 118.763 -2.485 RESID 47 (S): HA 4.074 4.074 4.266 -0.192 RESID 47 (S): CA 63.423 63.423 62.366 1.057 RESID 47 (S): CB 62.888 62.888 63.230 -0.341 RESID 47 (S): H 8.708 8.708 8.559 0.149 RESID 48 (K): N 124.024 124.024 122.505 1.519 RESID 48 (K): HA 3.712 3.712 3.586 0.126 RESID 48 (K): CA 59.480 59.480 58.886 0.594 RESID 48 (K): CB 32.541 32.541 31.968 0.573 RESID 48 (K): H 7.240 7.240 7.796 -0.556 RESID 49 (V): N 118.732 118.732 118.971 -0.239 RESID 49 (V): HA 3.773 3.773 3.700 0.073 RESID 49 (V): CA 66.003 66.003 65.957 0.046 RESID 49 (V): CB 31.694 31.694 31.464 0.230 RESID 49 (V): H 7.175 7.175 7.472 -0.297 RESID 50 (I): N 119.959 119.959 120.085 -0.126 RESID 50 (I): HA 3.470 3.470 3.665 -0.195 RESID 50 (I): CA 66.399 66.399 65.453 0.946 RESID 50 (I): CB 38.760 38.760 37.782 0.978 RESID 50 (I): H 7.641 7.641 7.994 -0.353 RESID 51 (Y): N 121.750 121.750 120.658 1.092 RESID 51 (Y): HA 3.769 3.769 4.122 -0.353 RESID 51 (Y): CA 62.919 62.919 60.384 2.535 RESID 51 (Y): CB 37.249 37.249 37.613 -0.364 RESID 51 (Y): H 8.987 8.987 8.425 0.562 RESID 52 (D): N 118.156 118.156 119.124 -0.968 RESID 52 (D): HA 4.104 4.104 3.791 0.313 RESID 52 (D): CA 57.434 57.434 57.287 0.147 RESID 52 (D): CB 40.679 40.679 40.552 0.127 RESID 52 (D): H 8.488 8.488 7.975 0.513 RESID 53 (F): N 118.287 118.287 119.267 -0.980 RESID 53 (F): HA 3.612 3.612 4.134 -0.522 RESID 53 (F): CA 61.888 61.888 61.278 0.610 RESID 53 (F): CB 38.478 38.478 39.112 -0.634 RESID 53 (F): H 7.294 7.294 7.620 -0.326 RESID 54 (I): N 121.343 121.343 118.690 2.653 RESID 54 (I): HA 3.286 3.286 3.304 -0.018 RESID 54 (I): CA 64.047 64.047 64.945 -0.898 RESID 54 (I): CB 37.125 37.125 37.753 -0.628 RESID 54 (I): H 7.949 7.949 7.333 0.616 RESID 55 (E): N 120.391 120.391 117.709 2.682 RESID 55 (E): HA 3.747 3.747 3.586 0.161 RESID 55 (E): CA 59.405 59.405 58.460 0.945 RESID 55 (E): CB 29.718 29.718 29.298 0.420 RESID 55 (E): H 8.353 8.353 7.598 0.755 RESID 56 (K): N 118.327 118.327 114.210 4.117 RESID 56 (K): HA 4.034 4.034 4.307 -0.273 RESID 56 (K): CA 58.327 58.327 57.339 0.988 RESID 56 (K): CB 32.598 32.598 34.301 -1.703 RESID 56 (K): H 7.777 7.777 7.304 0.473 RESID 57 (T): N 112.519 112.519 112.984 -0.465 RESID 57 (T): HA 3.980 3.980 4.392 -0.412 RESID 57 (T): CA 63.471 63.471 62.392 1.079 RESID 57 (T): CB 69.515 69.515 70.575 -1.060 RESID 57 (T): H 7.488 7.488 8.051 -0.563 RESID 58 (G): N 108.258 108.258 108.316 -0.058 RESID 58 (G): CA 45.362 45.362 44.637 0.725 RESID 58 (G): H 7.663 7.663 7.001 0.662 RESID 59 (G): N 108.559 108.559 107.869 0.690 RESID 59 (G): CA 45.197 45.197 44.636 0.561 RESID 59 (G): H 8.089 8.089 7.596 0.493 RESID 60 (V): N 118.541 118.541 123.066 -4.525 RESID 60 (V): HA 3.842 3.842 3.515 0.327 RESID 60 (V): CA 63.930 63.930 65.388 -1.458 RESID 60 (V): CB 32.561 32.561 32.027 0.534 RESID 60 (V): H 8.238 8.238 7.777 0.461 RESID 61 (E): N 121.432 121.432 119.404 2.028 RESID 61 (E): HA 4.115 4.115 3.990 0.125 RESID 61 (E): CA 57.782 57.782 58.986 -1.204 RESID 61 (E): CB 29.964 29.964 28.434 1.530 RESID 61 (E): H 8.424 8.424 8.463 -0.039 RESID 62 (A): N 122.910 122.910 123.594 -0.684 RESID 62 (A): HA 4.259 4.259 4.149 0.110 RESID 62 (A): CA 53.116 53.116 54.322 -1.206 RESID 62 (A): CB 19.474 19.474 18.259 1.215 RESID 62 (A): H 7.848 7.848 7.639 0.209 RESID 63 (V): N 117.033 117.033 117.713 -0.680 RESID 63 (V): HA 3.997 3.997 3.674 0.323 RESID 63 (V): CA 62.868 62.868 65.327 -2.459 RESID 63 (V): CB 32.433 32.433 31.629 0.804 RESID 63 (V): H 7.784 7.784 8.227 -0.443 RESID 64 (K): N 122.623 122.623 119.403 3.220 RESID 64 (K): HA 4.292 4.292 4.111 0.181 RESID 64 (K): CA 56.524 56.524 57.826 -1.302 RESID 64 (K): CB 33.491 33.491 32.650 0.841 RESID 64 (K): H 7.874 7.874 8.192 -0.318 N HA C CA CB H RESID 4 (F): -0.042 -0.275 ----- 0.631 -1.913 0.257 RESID 5 (Q): -0.170 -0.240 ----- -1.335 1.450 -0.873 RESID 6 (H): ----- 0.160 ----- -0.988 1.407 ----- RESID 7 (I): 11.076 -0.536 ----- 0.295 -0.233 0.057 RESID 8 (G): 1.666 ----- ----- -1.668 ----- -0.322 RESID 9 (H): 1.727 0.311 ----- -0.730 1.496 0.484 RESID 10 (V): 2.844 0.387 ----- -0.377 0.290 1.205 RESID 11 (G): 0.317 ----- ----- 2.466 ----- 0.324 RESID 12 (W): 2.636 -0.238 ----- 1.553 1.426 0.226 RESID 13 (D): 4.798 0.213 ----- -0.722 2.101 -0.257 RESID 14 (P): ----- -0.634 ----- -0.042 0.379 ----- RESID 15 (N): -1.185 -0.102 ----- 0.720 -0.169 0.402 RESID 16 (T): -1.583 -0.094 ----- -0.616 -1.665 0.360 RESID 17 (G): 0.328 ----- ----- 1.257 ----- 0.554 RESID 18 (F): 1.527 0.262 ----- 1.123 1.113 -0.067 RESID 19 (D): -6.426 -0.234 ----- -0.679 0.680 -0.595 RESID 20 (L): 3.538 0.050 ----- -1.138 -0.442 0.860 RESID 21 (N): -1.531 0.051 ----- -0.364 0.442 -0.354 RESID 22 (N): 1.416 0.033 ----- -0.278 -0.003 -0.575 RESID 23 (L): -1.032 0.234 ----- -0.422 0.917 -0.055 RESID 24 (D): 7.073 -0.040 ----- -0.446 1.654 0.333 RESID 25 (P): ----- -0.114 ----- 0.655 0.251 ----- RESID 26 (E): 1.220 -0.109 ----- 2.554 -0.918 0.717 RESID 27 (L): -2.163 0.006 ----- -0.953 -0.370 -0.128 RESID 28 (K): -0.322 -0.233 ----- 0.797 0.976 0.131 RESID 29 (N): -3.726 -0.034 ----- 0.626 0.166 0.166 RESID 30 (L): 0.611 0.066 ----- 0.369 -0.440 -0.453 RESID 31 (F): 0.977 0.338 ----- -1.622 -1.223 0.459 RESID 32 (D): 2.639 0.022 ----- 1.693 -0.765 0.512 RESID 33 (M): 1.841 -0.186 ----- 1.624 -0.122 0.866 RESID 34 (C): -3.489 0.176 ----- 0.981 0.260 -0.835 RESID 35 (G): -1.494 ----- ----- 1.904 ----- 0.146 RESID 36 (I): -0.827 0.203 ----- -1.703 -0.064 -0.163 RESID 37 (S): 4.938 -0.052 ----- 1.012 1.709 0.492 RESID 38 (E): -5.106 -0.127 ----- 1.372 -0.301 -0.173 RESID 39 (A): -2.864 -0.020 ----- 0.417 0.031 0.527 RESID 40 (Q): 1.801 -0.118 ----- 2.155 1.401 0.010 RESID 41 (L): -3.279 -0.273 ----- -0.658 1.615 -0.487 RESID 42 (K): 0.006 -0.046 ----- 0.060 -0.415 -0.166 RESID 43 (D): 0.064 -0.100 ----- 0.990 2.286 -0.466 RESID 44 (R): ----- -0.541 ----- 2.781 0.514 ----- RESID 45 (E): 1.791 -0.214 ----- 1.900 -0.450 0.060 RESID 46 (T): 1.904 -0.715 ----- 2.684 -2.365 1.235 RESID 47 (S): -2.485 -0.192 ----- 1.057 -0.341 0.149 RESID 48 (K): 1.519 0.126 ----- 0.594 0.573 -0.556 RESID 49 (V): -0.239 0.073 ----- 0.046 0.230 -0.297 RESID 50 (I): -0.126 -0.195 ----- 0.946 0.978 -0.353 RESID 51 (Y): 1.092 -0.353 ----- 2.535 -0.364 0.562 RESID 52 (D): -0.968 0.313 ----- 0.147 0.127 0.513 RESID 53 (F): -0.980 -0.522 ----- 0.610 -0.634 -0.326 RESID 54 (I): 2.653 -0.018 ----- -0.898 -0.628 0.616 RESID 55 (E): 2.682 0.161 ----- 0.945 0.420 0.755 RESID 56 (K): 4.117 -0.273 ----- 0.988 -1.703 0.473 RESID 57 (T): -0.465 -0.412 ----- 1.079 -1.060 -0.563 RESID 58 (G): -0.058 ----- ----- 0.725 ----- 0.662 RESID 59 (G): 0.690 ----- ----- 0.561 ----- 0.493 RESID 60 (V): -4.525 0.327 ----- -1.458 0.534 0.461 RESID 61 (E): 2.028 0.125 ----- -1.204 1.530 -0.039 RESID 62 (A): -0.684 0.110 ----- -1.206 1.215 0.209 RESID 63 (V): -0.680 0.323 ----- -2.459 0.804 -0.443 RESID 64 (K): 3.220 0.181 ----- -1.302 0.841 -0.318 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 57 Average Difference: -0.496 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 68 Average Difference: 0.034 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 62 Average Difference: -0.324 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 56 Average Difference: -0.221 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 57 Average Difference: -0.113 +/- 0.494 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.500 0.159 RESID 3 (N): CA 53.510 53.510 54.490 -0.980 RESID 3 (N): CB 39.050 39.050 38.694 0.356 RESID 4 (F): N 119.754 119.754 115.866 3.888 RESID 4 (F): HA 4.560 4.560 4.842 -0.282 RESID 4 (F): CA 57.986 57.986 56.595 1.391 RESID 4 (F): CB 39.494 39.494 42.497 -3.003 RESID 4 (F): H 8.250 8.250 7.505 0.745 RESID 5 (Q): N 121.417 121.417 120.171 1.246 RESID 5 (Q): HA 4.207 4.207 4.533 -0.326 RESID 5 (Q): CA 56.411 56.411 56.879 -0.468 RESID 5 (Q): CB 29.622 29.622 29.258 0.364 RESID 5 (Q): H 8.279 8.279 8.880 -0.601 RESID 6 (H): HA 4.596 4.596 4.442 0.154 RESID 6 (H): CA 56.535 56.535 56.930 -0.395 RESID 6 (H): CB 30.976 30.976 29.944 1.032 RESID 7 (I): N 121.869 121.869 111.211 10.658 RESID 7 (I): HA 4.129 4.129 4.614 -0.485 RESID 7 (I): CA 61.583 61.583 60.024 1.559 RESID 7 (I): CB 38.732 38.732 41.568 -2.836 RESID 7 (I): H 7.925 7.925 7.650 0.275 RESID 8 (G): N 112.522 112.522 107.331 5.191 RESID 8 (G): CA 45.530 45.530 45.360 0.170 RESID 8 (G): H 8.536 8.536 8.709 -0.173 RESID 9 (H): N 119.940 119.940 118.687 1.253 RESID 9 (H): HA 4.718 4.718 4.420 0.298 RESID 9 (H): CA 56.736 56.736 57.123 -0.387 RESID 9 (H): CB 31.278 31.278 29.660 1.618 RESID 9 (H): H 8.296 8.296 8.546 -0.250 RESID 10 (V): N 123.124 123.124 119.743 3.381 RESID 10 (V): HA 4.183 4.183 3.777 0.406 RESID 10 (V): CA 62.819 62.819 62.575 0.244 RESID 10 (V): CB 33.138 33.138 32.921 0.217 RESID 10 (V): H 8.352 8.352 7.204 1.148 RESID 11 (G): N 111.709 111.709 112.299 -0.590 RESID 11 (G): CA 46.755 46.755 44.664 2.091 RESID 11 (G): H 8.551 8.551 8.377 0.174 RESID 12 (W): N 124.308 124.308 122.513 1.795 RESID 12 (W): HA 4.210 4.210 4.416 -0.206 RESID 12 (W): CA 57.890 57.890 56.514 1.376 RESID 12 (W): CB 31.341 31.341 30.071 1.270 RESID 12 (W): H 7.827 7.827 7.624 0.203 RESID 13 (D): N 129.079 129.079 124.476 4.603 RESID 13 (D): HA 4.333 4.333 4.142 0.191 RESID 13 (D): CA 50.190 50.190 50.902 -0.712 RESID 13 (D): CB 45.696 45.696 43.502 2.194 RESID 13 (D): H 6.916 6.916 7.164 -0.248 RESID 14 (P): HA 3.543 3.543 4.158 -0.615 RESID 14 (P): CA 63.745 63.745 63.615 0.130 RESID 14 (P): CB 32.054 32.054 32.050 0.004 RESID 15 (N): N 113.293 113.293 114.094 -0.801 RESID 15 (N): HA 4.676 4.676 4.736 -0.060 RESID 15 (N): CA 54.799 54.799 54.147 0.652 RESID 15 (N): CB 40.182 40.182 40.404 -0.222 RESID 15 (N): H 8.460 8.460 8.184 0.276 RESID 16 (T): N 108.071 108.071 107.620 0.451 RESID 16 (T): HA 4.404 4.404 4.441 -0.038 RESID 16 (T): CA 61.460 61.460 61.834 -0.374 RESID 16 (T): CB 69.888 69.888 71.493 -1.605 RESID 16 (T): H 7.713 7.713 7.382 0.331 RESID 17 (G): N 110.601 110.601 110.054 0.547 RESID 17 (G): CA 45.609 45.609 44.273 1.336 RESID 17 (G): H 7.915 7.915 7.300 0.615 RESID 18 (F): N 121.088 121.088 119.574 1.514 RESID 18 (F): HA 4.689 4.689 4.420 0.269 RESID 18 (F): CA 60.189 60.189 59.029 1.160 RESID 18 (F): CB 40.643 40.643 39.439 1.204 RESID 18 (F): H 8.655 8.655 8.821 -0.166 RESID 19 (D): N 119.354 119.354 125.253 -5.899 RESID 19 (D): HA 4.627 4.627 4.795 -0.168 RESID 19 (D): CA 52.862 52.862 53.940 -1.078 RESID 19 (D): CB 40.252 40.252 39.194 1.058 RESID 19 (D): H 8.312 8.312 8.968 -0.656 RESID 20 (L): N 125.509 125.509 121.272 4.237 RESID 20 (L): HA 4.102 4.102 4.043 0.059 RESID 20 (L): CA 56.988 56.988 58.101 -1.113 RESID 20 (L): CB 40.571 40.571 41.018 -0.447 RESID 20 (L): H 8.587 8.587 7.864 0.723 RESID 21 (N): N 115.731 115.731 117.515 -1.784 RESID 21 (N): HA 4.622 4.622 4.533 0.089 RESID 21 (N): CA 55.082 55.082 55.362 -0.280 RESID 21 (N): CB 38.806 38.806 38.328 0.478 RESID 21 (N): H 8.288 8.288 8.663 -0.375 RESID 22 (N): N 117.144 117.144 115.399 1.745 RESID 22 (N): HA 4.917 4.917 4.929 -0.012 RESID 22 (N): CA 52.645 52.645 52.646 -0.001 RESID 22 (N): CB 40.144 40.144 39.864 0.280 RESID 22 (N): H 7.441 7.441 8.208 -0.767 RESID 23 (L): N 122.074 122.074 122.816 -0.742 RESID 23 (L): HA 4.458 4.458 4.219 0.239 RESID 23 (L): CA 54.960 54.960 55.359 -0.399 RESID 23 (L): CB 43.681 43.681 42.832 0.849 RESID 23 (L): H 7.228 7.228 7.452 -0.224 RESID 24 (D): N 129.079 129.079 121.694 7.385 RESID 24 (D): HA 4.670 4.670 4.692 -0.022 RESID 24 (D): CA 53.367 53.367 54.048 -0.681 RESID 24 (D): CB 43.206 43.206 41.523 1.683 RESID 24 (D): H 8.835 8.835 8.497 0.338 RESID 25 (P): HA 4.170 4.170 4.298 -0.128 RESID 25 (P): CA 65.462 65.462 64.767 0.695 RESID 25 (P): CB 32.552 32.552 32.359 0.193 RESID 26 (E): N 117.892 117.892 115.995 1.897 RESID 26 (E): HA 4.207 4.207 4.376 -0.169 RESID 26 (E): CA 59.233 59.233 56.294 2.939 RESID 26 (E): CB 29.400 29.400 29.812 -0.412 RESID 26 (E): H 8.882 8.882 8.194 0.688 RESID 27 (L): N 119.616 119.616 121.624 -2.008 RESID 27 (L): HA 3.670 3.670 3.706 -0.036 RESID 27 (L): CA 56.861 56.861 57.782 -0.921 RESID 27 (L): CB 41.014 41.014 41.394 -0.380 RESID 27 (L): H 7.433 7.433 7.596 -0.163 RESID 28 (K): N 118.343 118.343 118.753 -0.410 RESID 28 (K): HA 3.699 3.699 3.949 -0.250 RESID 28 (K): CA 59.894 59.894 59.117 0.777 RESID 28 (K): CB 32.160 32.160 31.183 0.977 RESID 28 (K): H 7.828 7.828 7.641 0.186 RESID 29 (N): N 115.568 115.568 118.583 -3.015 RESID 29 (N): HA 4.435 4.435 4.437 -0.002 RESID 29 (N): CA 56.306 56.306 55.602 0.704 RESID 29 (N): CB 38.274 38.274 38.054 0.219 RESID 29 (N): H 7.909 7.909 7.866 0.043 RESID 30 (L): N 122.071 122.071 119.896 2.175 RESID 30 (L): HA 4.024 4.024 4.052 -0.028 RESID 30 (L): CA 58.413 58.413 57.763 0.650 RESID 30 (L): CB 41.134 41.134 41.921 -0.787 RESID 30 (L): H 7.498 7.498 7.650 -0.152 RESID 31 (F): N 118.487 118.487 117.953 0.534 RESID 31 (F): HA 4.377 4.377 4.036 0.341 RESID 31 (F): CA 57.992 57.992 59.718 -1.726 RESID 31 (F): CB 36.348 36.348 37.547 -1.199 RESID 31 (F): H 8.253 8.253 8.027 0.226 RESID 32 (D): N 120.175 120.175 117.350 2.825 RESID 32 (D): HA 4.485 4.485 4.522 -0.037 RESID 32 (D): CA 57.722 57.722 55.583 2.139 RESID 32 (D): CB 40.526 40.526 41.267 -0.741 RESID 32 (D): H 8.687 8.687 8.116 0.571 RESID 33 (M): N 120.656 120.656 118.469 2.187 RESID 33 (M): HA 4.197 4.197 4.419 -0.222 RESID 33 (M): CA 59.128 59.128 57.552 1.576 RESID 33 (M): CB 33.069 33.069 33.388 -0.319 RESID 33 (M): H 8.416 8.416 7.601 0.815 RESID 34 (C): N 114.156 114.156 117.455 -3.299 RESID 34 (C): HA 4.463 4.463 4.266 0.197 RESID 34 (C): CA 61.223 61.223 60.591 0.632 RESID 34 (C): CB 29.171 29.171 29.257 -0.086 RESID 34 (C): H 7.517 7.517 8.364 -0.847 RESID 35 (G): N 106.854 106.854 107.396 -0.542 RESID 35 (G): CA 46.611 46.611 44.730 1.881 RESID 35 (G): H 7.781 7.781 7.831 -0.050 RESID 36 (I): N 121.036 121.036 121.931 -0.895 RESID 36 (I): HA 4.233 4.233 3.989 0.244 RESID 36 (I): CA 60.634 60.634 62.618 -1.984 RESID 36 (I): CB 38.775 38.775 38.703 0.072 RESID 36 (I): H 7.726 7.726 7.814 -0.088 RESID 37 (S): N 124.416 124.416 118.873 5.543 RESID 37 (S): HA 4.610 4.610 4.688 -0.078 RESID 37 (S): CA 56.936 56.936 55.726 1.210 RESID 37 (S): CB 66.482 66.482 64.878 1.604 RESID 37 (S): H 8.773 8.773 8.000 0.773 RESID 38 (E): N 120.224 120.224 123.129 -2.905 RESID 38 (E): HA 3.830 3.830 3.996 -0.166 RESID 38 (E): CA 60.838 60.838 59.937 0.901 RESID 38 (E): CB 29.232 29.232 29.378 -0.146 RESID 38 (E): H 8.907 8.907 9.077 -0.170 RESID 39 (A): N 118.688 118.688 120.948 -2.260 RESID 39 (A): HA 4.034 4.034 4.128 -0.094 RESID 39 (A): CA 55.386 55.386 54.503 0.883 RESID 39 (A): CB 18.254 18.254 18.217 0.037 RESID 39 (A): H 8.086 8.086 7.915 0.171 RESID 40 (Q): N 117.818 117.818 116.767 1.051 RESID 40 (Q): HA 3.981 3.981 4.205 -0.224 RESID 40 (Q): CA 59.875 59.875 57.457 2.418 RESID 40 (Q): CB 30.184 30.184 29.178 1.006 RESID 40 (Q): H 7.595 7.595 7.657 -0.062 RESID 41 (L): N 115.183 115.183 118.855 -3.672 RESID 41 (L): HA 4.028 4.028 4.283 -0.255 RESID 41 (L): CA 56.582 56.582 58.029 -1.447 RESID 41 (L): CB 42.352 42.352 41.445 0.907 RESID 41 (L): H 7.402 7.402 7.677 -0.275 RESID 42 (K): N 115.853 115.853 115.777 0.076 RESID 42 (K): HA 4.668 4.668 4.742 -0.074 RESID 42 (K): CA 55.062 55.062 54.940 0.122 RESID 42 (K): CB 32.042 32.042 32.440 -0.398 RESID 42 (K): H 7.399 7.399 8.083 -0.684 RESID 43 (D): N 121.181 121.181 121.243 -0.062 RESID 43 (D): HA 4.599 4.599 4.715 -0.116 RESID 43 (D): CA 54.371 54.371 53.593 0.778 RESID 43 (D): CB 43.719 43.719 41.759 1.960 RESID 43 (D): H 7.276 7.276 7.548 -0.272 RESID 44 (R): HA 3.771 3.771 4.316 -0.545 RESID 44 (R): CA 61.165 61.165 58.429 2.736 RESID 44 (R): CB 30.543 30.543 29.994 0.549 RESID 45 (E): N 117.751 117.751 115.833 1.918 RESID 45 (E): HA 4.273 4.273 4.496 -0.223 RESID 45 (E): CA 59.493 59.493 57.712 1.781 RESID 45 (E): CB 29.876 29.876 30.291 -0.416 RESID 45 (E): H 8.407 8.407 8.219 0.188 RESID 46 (T): N 116.994 116.994 115.433 1.561 RESID 46 (T): HA 3.841 3.841 4.531 -0.690 RESID 46 (T): CA 67.321 67.321 65.201 2.120 RESID 46 (T): CB 68.156 68.156 70.412 -2.256 RESID 46 (T): H 8.974 8.974 7.744 1.230 RESID 47 (S): N 116.278 116.278 118.640 -2.362 RESID 47 (S): HA 4.074 4.074 4.311 -0.237 RESID 47 (S): CA 63.423 63.423 62.433 0.990 RESID 47 (S): CB 62.888 62.888 63.077 -0.189 RESID 47 (S): H 8.708 8.708 8.601 0.107 RESID 48 (K): N 124.024 124.024 122.683 1.341 RESID 48 (K): HA 3.712 3.712 3.508 0.204 RESID 48 (K): CA 59.480 59.480 58.725 0.755 RESID 48 (K): CB 32.541 32.541 31.884 0.656 RESID 48 (K): H 7.240 7.240 7.858 -0.618 RESID 49 (V): N 118.732 118.732 118.940 -0.208 RESID 49 (V): HA 3.773 3.773 3.616 0.157 RESID 49 (V): CA 66.003 66.003 65.999 0.004 RESID 49 (V): CB 31.694 31.694 31.848 -0.154 RESID 49 (V): H 7.175 7.175 7.442 -0.267 RESID 50 (I): N 119.959 119.959 120.063 -0.104 RESID 50 (I): HA 3.470 3.470 3.673 -0.203 RESID 50 (I): CA 66.399 66.399 65.375 1.024 RESID 50 (I): CB 38.760 38.760 37.915 0.845 RESID 50 (I): H 7.641 7.641 7.949 -0.308 RESID 51 (Y): N 121.750 121.750 120.720 1.030 RESID 51 (Y): HA 3.769 3.769 4.117 -0.348 RESID 51 (Y): CA 62.919 62.919 60.269 2.650 RESID 51 (Y): CB 37.249 37.249 37.551 -0.302 RESID 51 (Y): H 8.987 8.987 8.481 0.506 RESID 52 (D): N 118.156 118.156 119.422 -1.266 RESID 52 (D): HA 4.104 4.104 3.735 0.369 RESID 52 (D): CA 57.434 57.434 57.249 0.185 RESID 52 (D): CB 40.679 40.679 40.530 0.149 RESID 52 (D): H 8.488 8.488 8.007 0.481 RESID 53 (F): N 118.287 118.287 118.511 -0.224 RESID 53 (F): HA 3.612 3.612 4.105 -0.493 RESID 53 (F): CA 61.888 61.888 60.997 0.891 RESID 53 (F): CB 38.478 38.478 39.417 -0.939 RESID 53 (F): H 7.294 7.294 7.505 -0.211 RESID 54 (I): N 121.343 121.343 119.183 2.160 RESID 54 (I): HA 3.286 3.286 3.301 -0.015 RESID 54 (I): CA 64.047 64.047 65.193 -1.146 RESID 54 (I): CB 37.125 37.125 37.884 -0.759 RESID 54 (I): H 7.949 7.949 7.442 0.507 RESID 55 (E): N 120.391 120.391 116.461 3.930 RESID 55 (E): HA 3.747 3.747 3.769 -0.022 RESID 55 (E): CA 59.405 59.405 58.015 1.390 RESID 55 (E): CB 29.718 29.718 29.463 0.255 RESID 55 (E): H 8.353 8.353 7.742 0.611 RESID 56 (K): N 118.327 118.327 114.938 3.389 RESID 56 (K): HA 4.034 4.034 4.336 -0.302 RESID 56 (K): CA 58.327 58.327 57.133 1.194 RESID 56 (K): CB 32.598 32.598 34.087 -1.489 RESID 56 (K): H 7.777 7.777 7.433 0.344 RESID 57 (T): N 112.519 112.519 112.967 -0.448 RESID 57 (T): HA 3.980 3.980 4.314 -0.334 RESID 57 (T): CA 63.471 63.471 62.435 1.036 RESID 57 (T): CB 69.515 69.515 70.632 -1.117 RESID 57 (T): H 7.488 7.488 7.941 -0.453 RESID 58 (G): N 108.258 108.258 109.021 -0.763 RESID 58 (G): CA 45.362 45.362 44.876 0.486 RESID 58 (G): H 7.663 7.663 7.116 0.547 RESID 59 (G): N 108.559 108.559 107.695 0.864 RESID 59 (G): CA 45.197 45.197 44.471 0.726 RESID 59 (G): H 8.089 8.089 7.709 0.380 RESID 60 (V): N 118.541 118.541 124.293 -5.752 RESID 60 (V): HA 3.842 3.842 3.422 0.420 RESID 60 (V): CA 63.930 63.930 65.112 -1.182 RESID 60 (V): CB 32.561 32.561 31.472 1.089 RESID 60 (V): H 8.238 8.238 7.482 0.756 RESID 61 (E): N 121.432 121.432 118.138 3.294 RESID 61 (E): HA 4.115 4.115 4.108 0.007 RESID 61 (E): CA 57.782 57.782 58.350 -0.568 RESID 61 (E): CB 29.964 29.964 28.943 1.021 RESID 61 (E): H 8.424 8.424 8.338 0.086 RESID 62 (A): N 122.910 122.910 122.765 0.145 RESID 62 (A): HA 4.259 4.259 4.092 0.167 RESID 62 (A): CA 53.116 53.116 54.396 -1.280 RESID 62 (A): CB 19.474 19.474 18.547 0.927 RESID 62 (A): H 7.848 7.848 7.914 -0.066 RESID 63 (V): N 117.033 117.033 116.985 0.048 RESID 63 (V): HA 3.997 3.997 3.778 0.219 RESID 63 (V): CA 62.868 62.868 64.743 -1.875 RESID 63 (V): CB 32.433 32.433 31.647 0.786 RESID 63 (V): H 7.784 7.784 7.946 -0.162 RESID 64 (K): N 122.623 122.623 119.409 3.214 RESID 64 (K): HA 4.292 4.292 4.112 0.180 RESID 64 (K): CA 56.524 56.524 58.158 -1.634 RESID 64 (K): CB 33.491 33.491 32.860 0.631 RESID 64 (K): H 7.874 7.874 8.311 -0.437 N HA C CA CB H RESID 4 (F): 3.888 -0.282 ----- 1.391 -3.003 0.745 RESID 5 (Q): 1.246 -0.326 ----- -0.468 0.364 -0.601 RESID 6 (H): ----- 0.154 ----- -0.395 1.032 ----- RESID 7 (I): 10.658 -0.485 ----- 1.559 -2.836 0.275 RESID 8 (G): 5.191 ----- ----- 0.170 ----- -0.173 RESID 9 (H): 1.253 0.298 ----- -0.387 1.618 -0.250 RESID 10 (V): 3.381 0.406 ----- 0.244 0.217 1.148 RESID 11 (G): -0.590 ----- ----- 2.091 ----- 0.174 RESID 12 (W): 1.795 -0.206 ----- 1.376 1.270 0.203 RESID 13 (D): 4.603 0.191 ----- -0.712 2.194 -0.248 RESID 14 (P): ----- -0.615 ----- 0.130 0.004 ----- RESID 15 (N): -0.801 -0.060 ----- 0.652 -0.222 0.276 RESID 16 (T): 0.451 -0.038 ----- -0.374 -1.605 0.331 RESID 17 (G): 0.547 ----- ----- 1.336 ----- 0.615 RESID 18 (F): 1.514 0.269 ----- 1.160 1.204 -0.166 RESID 19 (D): -5.899 -0.168 ----- -1.078 1.058 -0.656 RESID 20 (L): 4.237 0.059 ----- -1.113 -0.447 0.723 RESID 21 (N): -1.784 0.089 ----- -0.280 0.478 -0.375 RESID 22 (N): 1.745 -0.012 ----- -0.001 0.280 -0.767 RESID 23 (L): -0.742 0.239 ----- -0.399 0.849 -0.224 RESID 24 (D): 7.385 -0.022 ----- -0.681 1.683 0.338 RESID 25 (P): ----- -0.128 ----- 0.695 0.193 ----- RESID 26 (E): 1.897 -0.169 ----- 2.939 -0.412 0.688 RESID 27 (L): -2.008 -0.036 ----- -0.921 -0.380 -0.163 RESID 28 (K): -0.410 -0.250 ----- 0.777 0.977 0.186 RESID 29 (N): -3.015 -0.002 ----- 0.704 0.219 0.043 RESID 30 (L): 2.175 -0.028 ----- 0.650 -0.787 -0.152 RESID 31 (F): 0.534 0.341 ----- -1.726 -1.199 0.226 RESID 32 (D): 2.825 -0.037 ----- 2.139 -0.741 0.571 RESID 33 (M): 2.187 -0.222 ----- 1.576 -0.319 0.815 RESID 34 (C): -3.299 0.197 ----- 0.632 -0.086 -0.847 RESID 35 (G): -0.542 ----- ----- 1.881 ----- -0.050 RESID 36 (I): -0.895 0.244 ----- -1.984 0.072 -0.088 RESID 37 (S): 5.543 -0.078 ----- 1.210 1.604 0.773 RESID 38 (E): -2.905 -0.166 ----- 0.901 -0.146 -0.170 RESID 39 (A): -2.260 -0.094 ----- 0.883 0.037 0.171 RESID 40 (Q): 1.051 -0.224 ----- 2.418 1.006 -0.062 RESID 41 (L): -3.672 -0.255 ----- -1.447 0.907 -0.275 RESID 42 (K): 0.076 -0.074 ----- 0.122 -0.398 -0.684 RESID 43 (D): -0.062 -0.116 ----- 0.778 1.960 -0.272 RESID 44 (R): ----- -0.545 ----- 2.736 0.549 ----- RESID 45 (E): 1.918 -0.223 ----- 1.781 -0.416 0.188 RESID 46 (T): 1.561 -0.690 ----- 2.120 -2.256 1.230 RESID 47 (S): -2.362 -0.237 ----- 0.990 -0.189 0.107 RESID 48 (K): 1.341 0.204 ----- 0.755 0.656 -0.618 RESID 49 (V): -0.208 0.157 ----- 0.004 -0.154 -0.267 RESID 50 (I): -0.104 -0.203 ----- 1.024 0.845 -0.308 RESID 51 (Y): 1.030 -0.348 ----- 2.650 -0.302 0.506 RESID 52 (D): -1.266 0.369 ----- 0.185 0.149 0.481 RESID 53 (F): -0.224 -0.493 ----- 0.891 -0.939 -0.211 RESID 54 (I): 2.160 -0.015 ----- -1.146 -0.759 0.507 RESID 55 (E): 3.930 -0.022 ----- 1.390 0.255 0.611 RESID 56 (K): 3.389 -0.302 ----- 1.194 -1.489 0.344 RESID 57 (T): -0.448 -0.334 ----- 1.036 -1.117 -0.453 RESID 58 (G): -0.763 ----- ----- 0.486 ----- 0.547 RESID 59 (G): 0.864 ----- ----- 0.726 ----- 0.380 RESID 60 (V): -5.752 0.420 ----- -1.182 1.089 0.756 RESID 61 (E): 3.294 0.007 ----- -0.568 1.021 0.086 RESID 62 (A): 0.145 0.167 ----- -1.280 0.927 -0.066 RESID 63 (V): 0.048 0.219 ----- -1.875 0.786 -0.162 RESID 64 (K): 3.214 0.180 ----- -1.634 0.631 -0.437 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 57 Average Difference: -0.826 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 68 Average Difference: 0.033 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 62 Average Difference: -0.415 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 56 Average Difference: -0.112 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 57 Average Difference: -0.093 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.274 -0.615 RESID 3 (N): CA 53.510 53.510 52.242 1.268 RESID 3 (N): CB 39.050 39.050 39.061 -0.011 RESID 4 (F): N 119.754 119.754 119.967 -0.213 RESID 4 (F): HA 4.560 4.560 4.533 0.027 RESID 4 (F): CA 57.986 57.986 58.326 -0.340 RESID 4 (F): CB 39.494 39.494 40.061 -0.567 RESID 4 (F): H 8.250 8.250 8.496 -0.246 RESID 5 (Q): N 121.417 121.417 121.338 0.079 RESID 5 (Q): HA 4.207 4.207 4.428 -0.221 RESID 5 (Q): CA 56.411 56.411 56.553 -0.142 RESID 5 (Q): CB 29.622 29.622 29.186 0.436 RESID 5 (Q): H 8.279 8.279 8.787 -0.508 RESID 6 (H): HA 4.596 4.596 4.500 0.096 RESID 6 (H): CA 56.535 56.535 56.637 -0.102 RESID 6 (H): CB 30.976 30.976 29.956 1.020 RESID 7 (I): N 121.869 121.869 112.684 9.185 RESID 7 (I): HA 4.129 4.129 4.750 -0.621 RESID 7 (I): CA 61.583 61.583 60.186 1.397 RESID 7 (I): CB 38.732 38.732 41.580 -2.848 RESID 7 (I): H 7.925 7.925 7.592 0.333 RESID 8 (G): N 112.522 112.522 108.167 4.355 RESID 8 (G): CA 45.530 45.530 45.639 -0.109 RESID 8 (G): H 8.536 8.536 8.761 -0.225 RESID 9 (H): N 119.940 119.940 119.399 0.541 RESID 9 (H): HA 4.718 4.718 4.325 0.393 RESID 9 (H): CA 56.736 56.736 57.747 -1.011 RESID 9 (H): CB 31.278 31.278 29.286 1.992 RESID 9 (H): H 8.296 8.296 8.630 -0.334 RESID 10 (V): N 123.124 123.124 117.067 6.057 RESID 10 (V): HA 4.183 4.183 3.814 0.369 RESID 10 (V): CA 62.819 62.819 63.415 -0.596 RESID 10 (V): CB 33.138 33.138 31.621 1.517 RESID 10 (V): H 8.352 8.352 7.527 0.825 RESID 11 (G): N 111.709 111.709 106.630 5.079 RESID 11 (G): CA 46.755 46.755 45.426 1.329 RESID 11 (G): H 8.551 8.551 7.543 1.008 RESID 12 (W): N 124.308 124.308 121.733 2.575 RESID 12 (W): HA 4.210 4.210 4.316 -0.106 RESID 12 (W): CA 57.890 57.890 56.908 0.982 RESID 12 (W): CB 31.341 31.341 30.211 1.130 RESID 12 (W): H 7.827 7.827 7.655 0.172 RESID 13 (D): N 129.079 129.079 125.303 3.776 RESID 13 (D): HA 4.333 4.333 4.161 0.172 RESID 13 (D): CA 50.190 50.190 51.287 -1.097 RESID 13 (D): CB 45.696 45.696 42.998 2.698 RESID 13 (D): H 6.916 6.916 7.115 -0.199 RESID 14 (P): HA 3.543 3.543 4.153 -0.610 RESID 14 (P): CA 63.745 63.745 63.861 -0.116 RESID 14 (P): CB 32.054 32.054 31.717 0.337 RESID 15 (N): N 113.293 113.293 115.114 -1.821 RESID 15 (N): HA 4.676 4.676 4.796 -0.120 RESID 15 (N): CA 54.799 54.799 54.215 0.584 RESID 15 (N): CB 40.182 40.182 40.391 -0.209 RESID 15 (N): H 8.460 8.460 8.078 0.382 RESID 16 (T): N 108.071 108.071 108.968 -0.897 RESID 16 (T): HA 4.404 4.404 4.485 -0.081 RESID 16 (T): CA 61.460 61.460 61.767 -0.307 RESID 16 (T): CB 69.888 69.888 71.189 -1.301 RESID 16 (T): H 7.713 7.713 7.276 0.437 RESID 17 (G): N 110.601 110.601 109.724 0.877 RESID 17 (G): CA 45.609 45.609 44.270 1.339 RESID 17 (G): H 7.915 7.915 7.225 0.690 RESID 18 (F): N 121.088 121.088 120.999 0.089 RESID 18 (F): HA 4.689 4.689 4.480 0.209 RESID 18 (F): CA 60.189 60.189 60.291 -0.102 RESID 18 (F): CB 40.643 40.643 39.457 1.186 RESID 18 (F): H 8.655 8.655 8.545 0.110 RESID 19 (D): N 119.354 119.354 125.535 -6.181 RESID 19 (D): HA 4.627 4.627 4.796 -0.169 RESID 19 (D): CA 52.862 52.862 53.791 -0.929 RESID 19 (D): CB 40.252 40.252 39.247 1.005 RESID 19 (D): H 8.312 8.312 8.946 -0.634 RESID 20 (L): N 125.509 125.509 121.928 3.581 RESID 20 (L): HA 4.102 4.102 3.949 0.153 RESID 20 (L): CA 56.988 56.988 58.059 -1.071 RESID 20 (L): CB 40.571 40.571 41.620 -1.049 RESID 20 (L): H 8.587 8.587 7.843 0.744 RESID 21 (N): N 115.731 115.731 116.877 -1.146 RESID 21 (N): HA 4.622 4.622 4.530 0.092 RESID 21 (N): CA 55.082 55.082 55.374 -0.292 RESID 21 (N): CB 38.806 38.806 38.333 0.473 RESID 21 (N): H 8.288 8.288 8.650 -0.362 RESID 22 (N): N 117.144 117.144 115.437 1.707 RESID 22 (N): HA 4.917 4.917 4.937 -0.020 RESID 22 (N): CA 52.645 52.645 52.668 -0.023 RESID 22 (N): CB 40.144 40.144 39.883 0.261 RESID 22 (N): H 7.441 7.441 8.106 -0.665 RESID 23 (L): N 122.074 122.074 122.723 -0.649 RESID 23 (L): HA 4.458 4.458 4.185 0.273 RESID 23 (L): CA 54.960 54.960 55.771 -0.811 RESID 23 (L): CB 43.681 43.681 42.716 0.965 RESID 23 (L): H 7.228 7.228 7.372 -0.144 RESID 24 (D): N 129.079 129.079 122.056 7.023 RESID 24 (D): HA 4.670 4.670 4.682 -0.012 RESID 24 (D): CA 53.367 53.367 53.643 -0.276 RESID 24 (D): CB 43.206 43.206 41.776 1.430 RESID 24 (D): H 8.835 8.835 8.601 0.234 RESID 25 (P): HA 4.170 4.170 4.330 -0.160 RESID 25 (P): CA 65.462 65.462 64.539 0.923 RESID 25 (P): CB 32.552 32.552 31.937 0.615 RESID 26 (E): N 117.892 117.892 116.610 1.282 RESID 26 (E): HA 4.207 4.207 4.284 -0.077 RESID 26 (E): CA 59.233 59.233 57.072 2.161 RESID 26 (E): CB 29.400 29.400 30.463 -1.063 RESID 26 (E): H 8.882 8.882 8.040 0.842 RESID 27 (L): N 119.616 119.616 121.727 -2.111 RESID 27 (L): HA 3.670 3.670 3.706 -0.036 RESID 27 (L): CA 56.861 56.861 57.955 -1.094 RESID 27 (L): CB 41.014 41.014 41.441 -0.427 RESID 27 (L): H 7.433 7.433 7.575 -0.142 RESID 28 (K): N 118.343 118.343 118.353 -0.010 RESID 28 (K): HA 3.699 3.699 3.999 -0.300 RESID 28 (K): CA 59.894 59.894 59.439 0.455 RESID 28 (K): CB 32.160 32.160 31.301 0.859 RESID 28 (K): H 7.828 7.828 7.742 0.086 RESID 29 (N): N 115.568 115.568 119.397 -3.829 RESID 29 (N): HA 4.435 4.435 4.475 -0.040 RESID 29 (N): CA 56.306 56.306 55.679 0.627 RESID 29 (N): CB 38.274 38.274 37.967 0.307 RESID 29 (N): H 7.909 7.909 7.904 0.005 RESID 30 (L): N 122.071 122.071 121.591 0.480 RESID 30 (L): HA 4.024 4.024 3.968 0.056 RESID 30 (L): CA 58.413 58.413 57.696 0.717 RESID 30 (L): CB 41.134 41.134 40.695 0.439 RESID 30 (L): H 7.498 7.498 8.198 -0.700 RESID 31 (F): N 118.487 118.487 118.250 0.237 RESID 31 (F): HA 4.377 4.377 4.033 0.344 RESID 31 (F): CA 57.992 57.992 60.531 -2.539 RESID 31 (F): CB 36.348 36.348 37.534 -1.186 RESID 31 (F): H 8.253 8.253 7.862 0.391 RESID 32 (D): N 120.175 120.175 118.383 1.792 RESID 32 (D): HA 4.485 4.485 4.435 0.050 RESID 32 (D): CA 57.722 57.722 56.657 1.065 RESID 32 (D): CB 40.526 40.526 41.174 -0.648 RESID 32 (D): H 8.687 8.687 8.160 0.527 RESID 33 (M): N 120.656 120.656 118.435 2.221 RESID 33 (M): HA 4.197 4.197 4.287 -0.090 RESID 33 (M): CA 59.128 59.128 57.604 1.524 RESID 33 (M): CB 33.069 33.069 32.978 0.091 RESID 33 (M): H 8.416 8.416 7.218 1.198 RESID 34 (C): N 114.156 114.156 117.137 -2.981 RESID 34 (C): HA 4.463 4.463 4.261 0.202 RESID 34 (C): CA 61.223 61.223 60.285 0.938 RESID 34 (C): CB 29.171 29.171 29.126 0.045 RESID 34 (C): H 7.517 7.517 8.079 -0.562 RESID 35 (G): N 106.854 106.854 108.209 -1.355 RESID 35 (G): CA 46.611 46.611 44.602 2.009 RESID 35 (G): H 7.781 7.781 7.716 0.065 RESID 36 (I): N 121.036 121.036 121.628 -0.592 RESID 36 (I): HA 4.233 4.233 4.063 0.170 RESID 36 (I): CA 60.634 60.634 62.450 -1.816 RESID 36 (I): CB 38.775 38.775 38.731 0.044 RESID 36 (I): H 7.726 7.726 8.093 -0.367 RESID 37 (S): N 124.416 124.416 118.281 6.135 RESID 37 (S): HA 4.610 4.610 4.691 -0.081 RESID 37 (S): CA 56.936 56.936 56.106 0.830 RESID 37 (S): CB 66.482 66.482 65.124 1.358 RESID 37 (S): H 8.773 8.773 8.248 0.525 RESID 38 (E): N 120.224 120.224 123.920 -3.696 RESID 38 (E): HA 3.830 3.830 4.001 -0.171 RESID 38 (E): CA 60.838 60.838 59.805 1.033 RESID 38 (E): CB 29.232 29.232 29.306 -0.074 RESID 38 (E): H 8.907 8.907 9.075 -0.168 RESID 39 (A): N 118.688 118.688 121.093 -2.405 RESID 39 (A): HA 4.034 4.034 4.087 -0.053 RESID 39 (A): CA 55.386 55.386 54.650 0.736 RESID 39 (A): CB 18.254 18.254 18.208 0.046 RESID 39 (A): H 8.086 8.086 7.852 0.234 RESID 40 (Q): N 117.818 117.818 116.651 1.167 RESID 40 (Q): HA 3.981 3.981 4.156 -0.175 RESID 40 (Q): CA 59.875 59.875 57.511 2.364 RESID 40 (Q): CB 30.184 30.184 28.991 1.193 RESID 40 (Q): H 7.595 7.595 7.706 -0.111 RESID 41 (L): N 115.183 115.183 118.657 -3.474 RESID 41 (L): HA 4.028 4.028 4.302 -0.274 RESID 41 (L): CA 56.582 56.582 57.115 -0.533 RESID 41 (L): CB 42.352 42.352 40.678 1.674 RESID 41 (L): H 7.402 7.402 7.653 -0.251 RESID 42 (K): N 115.853 115.853 116.212 -0.359 RESID 42 (K): HA 4.668 4.668 4.693 -0.025 RESID 42 (K): CA 55.062 55.062 55.183 -0.121 RESID 42 (K): CB 32.042 32.042 32.487 -0.445 RESID 42 (K): H 7.399 7.399 7.989 -0.590 RESID 43 (D): N 121.181 121.181 121.228 -0.047 RESID 43 (D): HA 4.599 4.599 4.709 -0.110 RESID 43 (D): CA 54.371 54.371 53.715 0.655 RESID 43 (D): CB 43.719 43.719 41.961 1.758 RESID 43 (D): H 7.276 7.276 7.661 -0.385 RESID 44 (R): HA 3.771 3.771 4.287 -0.516 RESID 44 (R): CA 61.165 61.165 58.432 2.733 RESID 44 (R): CB 30.543 30.543 30.027 0.515 RESID 45 (E): N 117.751 117.751 115.842 1.909 RESID 45 (E): HA 4.273 4.273 4.517 -0.244 RESID 45 (E): CA 59.493 59.493 57.534 1.959 RESID 45 (E): CB 29.876 29.876 30.396 -0.520 RESID 45 (E): H 8.407 8.407 8.224 0.183 RESID 46 (T): N 116.994 116.994 115.661 1.333 RESID 46 (T): HA 3.841 3.841 4.523 -0.682 RESID 46 (T): CA 67.321 67.321 64.925 2.396 RESID 46 (T): CB 68.156 68.156 70.233 -2.077 RESID 46 (T): H 8.974 8.974 7.739 1.235 RESID 47 (S): N 116.278 116.278 118.596 -2.318 RESID 47 (S): HA 4.074 4.074 4.292 -0.218 RESID 47 (S): CA 63.423 63.423 62.374 1.049 RESID 47 (S): CB 62.888 62.888 63.255 -0.367 RESID 47 (S): H 8.708 8.708 8.553 0.155 RESID 48 (K): N 124.024 124.024 122.720 1.304 RESID 48 (K): HA 3.712 3.712 3.568 0.144 RESID 48 (K): CA 59.480 59.480 58.760 0.720 RESID 48 (K): CB 32.541 32.541 31.914 0.627 RESID 48 (K): H 7.240 7.240 7.843 -0.603 RESID 49 (V): N 118.732 118.732 118.836 -0.104 RESID 49 (V): HA 3.773 3.773 3.637 0.136 RESID 49 (V): CA 66.003 66.003 65.999 0.004 RESID 49 (V): CB 31.694 31.694 31.884 -0.190 RESID 49 (V): H 7.175 7.175 7.437 -0.262 RESID 50 (I): N 119.959 119.959 120.066 -0.107 RESID 50 (I): HA 3.470 3.470 3.657 -0.187 RESID 50 (I): CA 66.399 66.399 65.341 1.058 RESID 50 (I): CB 38.760 38.760 37.881 0.879 RESID 50 (I): H 7.641 7.641 7.770 -0.129 RESID 51 (Y): N 121.750 121.750 120.646 1.104 RESID 51 (Y): HA 3.769 3.769 4.078 -0.309 RESID 51 (Y): CA 62.919 62.919 60.583 2.337 RESID 51 (Y): CB 37.249 37.249 37.505 -0.256 RESID 51 (Y): H 8.987 8.987 8.491 0.496 RESID 52 (D): N 118.156 118.156 119.116 -0.960 RESID 52 (D): HA 4.104 4.104 3.788 0.316 RESID 52 (D): CA 57.434 57.434 57.147 0.287 RESID 52 (D): CB 40.679 40.679 40.554 0.124 RESID 52 (D): H 8.488 8.488 7.869 0.619 RESID 53 (F): N 118.287 118.287 118.473 -0.186 RESID 53 (F): HA 3.612 3.612 4.120 -0.508 RESID 53 (F): CA 61.888 61.888 61.117 0.771 RESID 53 (F): CB 38.478 38.478 39.502 -1.024 RESID 53 (F): H 7.294 7.294 7.465 -0.171 RESID 54 (I): N 121.343 121.343 119.103 2.240 RESID 54 (I): HA 3.286 3.286 3.382 -0.096 RESID 54 (I): CA 64.047 64.047 65.299 -1.252 RESID 54 (I): CB 37.125 37.125 37.905 -0.780 RESID 54 (I): H 7.949 7.949 7.458 0.491 RESID 55 (E): N 120.391 120.391 116.678 3.713 RESID 55 (E): HA 3.747 3.747 3.827 -0.080 RESID 55 (E): CA 59.405 59.405 58.158 1.247 RESID 55 (E): CB 29.718 29.718 29.371 0.347 RESID 55 (E): H 8.353 8.353 7.723 0.630 RESID 56 (K): N 118.327 118.327 114.287 4.040 RESID 56 (K): HA 4.034 4.034 4.311 -0.277 RESID 56 (K): CA 58.327 58.327 57.167 1.160 RESID 56 (K): CB 32.598 32.598 34.181 -1.583 RESID 56 (K): H 7.777 7.777 7.309 0.468 RESID 57 (T): N 112.519 112.519 113.238 -0.719 RESID 57 (T): HA 3.980 3.980 4.340 -0.360 RESID 57 (T): CA 63.471 63.471 62.320 1.151 RESID 57 (T): CB 69.515 69.515 70.488 -0.973 RESID 57 (T): H 7.488 7.488 8.045 -0.557 RESID 58 (G): N 108.258 108.258 108.433 -0.175 RESID 58 (G): CA 45.362 45.362 44.614 0.748 RESID 58 (G): H 7.663 7.663 7.062 0.601 RESID 59 (G): N 108.559 108.559 107.613 0.946 RESID 59 (G): CA 45.197 45.197 44.467 0.730 RESID 59 (G): H 8.089 8.089 7.638 0.451 RESID 60 (V): N 118.541 118.541 123.466 -4.925 RESID 60 (V): HA 3.842 3.842 3.559 0.283 RESID 60 (V): CA 63.930 63.930 64.427 -0.496 RESID 60 (V): CB 32.561 32.561 31.613 0.948 RESID 60 (V): H 8.238 8.238 7.623 0.615 RESID 61 (E): N 121.432 121.432 118.275 3.157 RESID 61 (E): HA 4.115 4.115 4.042 0.073 RESID 61 (E): CA 57.782 57.782 58.627 -0.844 RESID 61 (E): CB 29.964 29.964 28.928 1.036 RESID 61 (E): H 8.424 8.424 8.361 0.063 RESID 62 (A): N 122.910 122.910 123.160 -0.250 RESID 62 (A): HA 4.259 4.259 4.086 0.173 RESID 62 (A): CA 53.116 53.116 54.587 -1.471 RESID 62 (A): CB 19.474 19.474 18.168 1.306 RESID 62 (A): H 7.848 7.848 7.807 0.041 RESID 63 (V): N 117.033 117.033 117.189 -0.156 RESID 63 (V): HA 3.997 3.997 3.760 0.237 RESID 63 (V): CA 62.868 62.868 65.079 -2.211 RESID 63 (V): CB 32.433 32.433 31.680 0.753 RESID 63 (V): H 7.784 7.784 7.818 -0.034 RESID 64 (K): N 122.623 122.623 119.502 3.121 RESID 64 (K): HA 4.292 4.292 4.099 0.193 RESID 64 (K): CA 56.524 56.524 57.552 -1.028 RESID 64 (K): CB 33.491 33.491 32.696 0.795 RESID 64 (K): H 7.874 7.874 8.107 -0.233 N HA C CA CB H RESID 4 (F): -0.213 0.027 ----- -0.340 -0.567 -0.246 RESID 5 (Q): 0.079 -0.221 ----- -0.142 0.436 -0.508 RESID 6 (H): ----- 0.096 ----- -0.102 1.020 ----- RESID 7 (I): 9.185 -0.621 ----- 1.397 -2.848 0.333 RESID 8 (G): 4.355 ----- ----- -0.109 ----- -0.225 RESID 9 (H): 0.541 0.393 ----- -1.011 1.992 -0.334 RESID 10 (V): 6.057 0.369 ----- -0.596 1.517 0.825 RESID 11 (G): 5.079 ----- ----- 1.329 ----- 1.008 RESID 12 (W): 2.575 -0.106 ----- 0.982 1.130 0.172 RESID 13 (D): 3.776 0.172 ----- -1.097 2.698 -0.199 RESID 14 (P): ----- -0.610 ----- -0.116 0.337 ----- RESID 15 (N): -1.821 -0.120 ----- 0.584 -0.209 0.382 RESID 16 (T): -0.897 -0.081 ----- -0.307 -1.301 0.437 RESID 17 (G): 0.877 ----- ----- 1.339 ----- 0.690 RESID 18 (F): 0.089 0.209 ----- -0.102 1.186 0.110 RESID 19 (D): -6.181 -0.169 ----- -0.929 1.005 -0.634 RESID 20 (L): 3.581 0.153 ----- -1.071 -1.049 0.744 RESID 21 (N): -1.146 0.092 ----- -0.292 0.473 -0.362 RESID 22 (N): 1.707 -0.020 ----- -0.023 0.261 -0.665 RESID 23 (L): -0.649 0.273 ----- -0.811 0.965 -0.144 RESID 24 (D): 7.023 -0.012 ----- -0.276 1.430 0.234 RESID 25 (P): ----- -0.160 ----- 0.923 0.615 ----- RESID 26 (E): 1.282 -0.077 ----- 2.161 -1.063 0.842 RESID 27 (L): -2.111 -0.036 ----- -1.094 -0.427 -0.142 RESID 28 (K): -0.010 -0.300 ----- 0.455 0.859 0.086 RESID 29 (N): -3.829 -0.040 ----- 0.627 0.307 0.005 RESID 30 (L): 0.480 0.056 ----- 0.717 0.439 -0.700 RESID 31 (F): 0.237 0.344 ----- -2.539 -1.186 0.391 RESID 32 (D): 1.792 0.050 ----- 1.065 -0.648 0.527 RESID 33 (M): 2.221 -0.090 ----- 1.524 0.091 1.198 RESID 34 (C): -2.981 0.202 ----- 0.938 0.045 -0.562 RESID 35 (G): -1.355 ----- ----- 2.009 ----- 0.065 RESID 36 (I): -0.592 0.170 ----- -1.816 0.044 -0.367 RESID 37 (S): 6.135 -0.081 ----- 0.830 1.358 0.525 RESID 38 (E): -3.696 -0.171 ----- 1.033 -0.074 -0.168 RESID 39 (A): -2.405 -0.053 ----- 0.736 0.046 0.234 RESID 40 (Q): 1.167 -0.175 ----- 2.364 1.193 -0.111 RESID 41 (L): -3.474 -0.274 ----- -0.533 1.674 -0.251 RESID 42 (K): -0.359 -0.025 ----- -0.121 -0.445 -0.590 RESID 43 (D): -0.047 -0.110 ----- 0.655 1.758 -0.385 RESID 44 (R): ----- -0.516 ----- 2.733 0.515 ----- RESID 45 (E): 1.909 -0.244 ----- 1.959 -0.520 0.183 RESID 46 (T): 1.333 -0.682 ----- 2.396 -2.077 1.235 RESID 47 (S): -2.318 -0.218 ----- 1.049 -0.367 0.155 RESID 48 (K): 1.304 0.144 ----- 0.720 0.627 -0.603 RESID 49 (V): -0.104 0.136 ----- 0.004 -0.190 -0.262 RESID 50 (I): -0.107 -0.187 ----- 1.058 0.879 -0.129 RESID 51 (Y): 1.104 -0.309 ----- 2.337 -0.256 0.496 RESID 52 (D): -0.960 0.316 ----- 0.287 0.124 0.619 RESID 53 (F): -0.186 -0.508 ----- 0.771 -1.024 -0.171 RESID 54 (I): 2.240 -0.096 ----- -1.252 -0.780 0.491 RESID 55 (E): 3.713 -0.080 ----- 1.247 0.347 0.630 RESID 56 (K): 4.040 -0.277 ----- 1.160 -1.583 0.468 RESID 57 (T): -0.719 -0.360 ----- 1.151 -0.973 -0.557 RESID 58 (G): -0.175 ----- ----- 0.748 ----- 0.601 RESID 59 (G): 0.946 ----- ----- 0.730 ----- 0.451 RESID 60 (V): -4.925 0.283 ----- -0.496 0.948 0.615 RESID 61 (E): 3.157 0.073 ----- -0.844 1.036 0.063 RESID 62 (A): -0.250 0.173 ----- -1.471 1.306 0.041 RESID 63 (V): -0.156 0.237 ----- -2.211 0.753 -0.034 RESID 64 (K): 3.121 0.193 ----- -1.028 0.795 -0.233 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 57 Average Difference: -0.692 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 68 Average Difference: 0.018 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 62 Average Difference: -0.332 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 56 Average Difference: -0.225 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 57 Average Difference: -0.110 +/- 0.490 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.794 -0.135 RESID 3 (N): CA 53.510 53.510 52.618 0.892 RESID 3 (N): CB 39.050 39.050 39.553 -0.503 RESID 4 (F): N 119.754 119.754 119.674 0.080 RESID 4 (F): HA 4.560 4.560 4.494 0.066 RESID 4 (F): CA 57.986 57.986 58.403 -0.417 RESID 4 (F): CB 39.494 39.494 40.086 -0.592 RESID 4 (F): H 8.250 8.250 8.672 -0.422 RESID 5 (Q): N 121.417 121.417 120.110 1.307 RESID 5 (Q): HA 4.207 4.207 4.398 -0.191 RESID 5 (Q): CA 56.411 56.411 56.916 -0.505 RESID 5 (Q): CB 29.622 29.622 29.112 0.510 RESID 5 (Q): H 8.279 8.279 8.836 -0.557 RESID 6 (H): HA 4.596 4.596 4.431 0.165 RESID 6 (H): CA 56.535 56.535 57.035 -0.499 RESID 6 (H): CB 30.976 30.976 29.528 1.448 RESID 7 (I): N 121.869 121.869 113.752 8.117 RESID 7 (I): HA 4.129 4.129 4.624 -0.495 RESID 7 (I): CA 61.583 61.583 60.472 1.111 RESID 7 (I): CB 38.732 38.732 39.077 -0.345 RESID 7 (I): H 7.925 7.925 7.567 0.358 RESID 8 (G): N 112.522 112.522 109.015 3.507 RESID 8 (G): CA 45.530 45.530 46.280 -0.750 RESID 8 (G): H 8.536 8.536 8.736 -0.200 RESID 9 (H): N 119.940 119.940 115.601 4.339 RESID 9 (H): HA 4.718 4.718 4.761 -0.043 RESID 9 (H): CA 56.736 56.736 55.386 1.350 RESID 9 (H): CB 31.278 31.278 30.761 0.517 RESID 9 (H): H 8.296 8.296 8.119 0.177 RESID 10 (V): N 123.124 123.124 121.227 1.897 RESID 10 (V): HA 4.183 4.183 4.066 0.117 RESID 10 (V): CA 62.819 62.819 62.368 0.451 RESID 10 (V): CB 33.138 33.138 32.803 0.335 RESID 10 (V): H 8.352 8.352 7.160 1.192 RESID 11 (G): N 111.709 111.709 116.522 -4.813 RESID 11 (G): CA 46.755 46.755 44.588 2.167 RESID 11 (G): H 8.551 8.551 8.634 -0.083 RESID 12 (W): N 124.308 124.308 124.765 -0.457 RESID 12 (W): HA 4.210 4.210 5.124 -0.914 RESID 12 (W): CA 57.890 57.890 55.554 2.336 RESID 12 (W): CB 31.341 31.341 31.977 -0.636 RESID 12 (W): H 7.827 7.827 7.964 -0.137 RESID 13 (D): N 129.079 129.079 123.385 5.694 RESID 13 (D): HA 4.333 4.333 4.207 0.126 RESID 13 (D): CA 50.190 50.190 50.688 -0.498 RESID 13 (D): CB 45.696 45.696 43.995 1.701 RESID 13 (D): H 6.916 6.916 7.110 -0.194 RESID 14 (P): HA 3.543 3.543 4.140 -0.597 RESID 14 (P): CA 63.745 63.745 63.361 0.384 RESID 14 (P): CB 32.054 32.054 31.955 0.099 RESID 15 (N): N 113.293 113.293 114.996 -1.703 RESID 15 (N): HA 4.676 4.676 4.740 -0.064 RESID 15 (N): CA 54.799 54.799 53.940 0.859 RESID 15 (N): CB 40.182 40.182 39.801 0.381 RESID 15 (N): H 8.460 8.460 8.124 0.336 RESID 16 (T): N 108.071 108.071 107.910 0.161 RESID 16 (T): HA 4.404 4.404 4.400 0.004 RESID 16 (T): CA 61.460 61.460 61.905 -0.445 RESID 16 (T): CB 69.888 69.888 71.420 -1.532 RESID 16 (T): H 7.713 7.713 7.334 0.379 RESID 17 (G): N 110.601 110.601 109.405 1.196 RESID 17 (G): CA 45.609 45.609 44.320 1.289 RESID 17 (G): H 7.915 7.915 7.110 0.805 RESID 18 (F): N 121.088 121.088 120.800 0.288 RESID 18 (F): HA 4.689 4.689 4.811 -0.122 RESID 18 (F): CA 60.189 60.189 60.196 -0.007 RESID 18 (F): CB 40.643 40.643 39.698 0.945 RESID 18 (F): H 8.655 8.655 8.789 -0.134 RESID 19 (D): N 119.354 119.354 125.449 -6.095 RESID 19 (D): HA 4.627 4.627 4.916 -0.289 RESID 19 (D): CA 52.862 52.862 53.605 -0.743 RESID 19 (D): CB 40.252 40.252 39.912 0.340 RESID 19 (D): H 8.312 8.312 9.114 -0.802 RESID 20 (L): N 125.509 125.509 122.352 3.157 RESID 20 (L): HA 4.102 4.102 4.038 0.064 RESID 20 (L): CA 56.988 56.988 58.229 -1.241 RESID 20 (L): CB 40.571 40.571 40.946 -0.375 RESID 20 (L): H 8.587 8.587 7.772 0.815 RESID 21 (N): N 115.731 115.731 117.061 -1.330 RESID 21 (N): HA 4.622 4.622 4.566 0.056 RESID 21 (N): CA 55.082 55.082 55.524 -0.442 RESID 21 (N): CB 38.806 38.806 38.380 0.425 RESID 21 (N): H 8.288 8.288 8.647 -0.359 RESID 22 (N): N 117.144 117.144 115.580 1.564 RESID 22 (N): HA 4.917 4.917 4.898 0.019 RESID 22 (N): CA 52.645 52.645 52.986 -0.341 RESID 22 (N): CB 40.144 40.144 40.203 -0.059 RESID 22 (N): H 7.441 7.441 8.093 -0.652 RESID 23 (L): N 122.074 122.074 122.744 -0.670 RESID 23 (L): HA 4.458 4.458 4.277 0.181 RESID 23 (L): CA 54.960 54.960 55.194 -0.234 RESID 23 (L): CB 43.681 43.681 42.728 0.953 RESID 23 (L): H 7.228 7.228 7.481 -0.253 RESID 24 (D): N 129.079 129.079 122.184 6.895 RESID 24 (D): HA 4.670 4.670 4.777 -0.107 RESID 24 (D): CA 53.367 53.367 53.274 0.093 RESID 24 (D): CB 43.206 43.206 41.425 1.781 RESID 24 (D): H 8.835 8.835 8.508 0.327 RESID 25 (P): HA 4.170 4.170 4.313 -0.143 RESID 25 (P): CA 65.462 65.462 64.706 0.756 RESID 25 (P): CB 32.552 32.552 32.229 0.323 RESID 26 (E): N 117.892 117.892 116.375 1.517 RESID 26 (E): HA 4.207 4.207 4.326 -0.119 RESID 26 (E): CA 59.233 59.233 56.267 2.966 RESID 26 (E): CB 29.400 29.400 30.126 -0.726 RESID 26 (E): H 8.882 8.882 8.092 0.790 RESID 27 (L): N 119.616 119.616 122.168 -2.552 RESID 27 (L): HA 3.670 3.670 3.689 -0.019 RESID 27 (L): CA 56.861 56.861 57.773 -0.911 RESID 27 (L): CB 41.014 41.014 41.480 -0.466 RESID 27 (L): H 7.433 7.433 7.469 -0.036 RESID 28 (K): N 118.343 118.343 118.777 -0.434 RESID 28 (K): HA 3.699 3.699 3.956 -0.257 RESID 28 (K): CA 59.894 59.894 59.148 0.746 RESID 28 (K): CB 32.160 32.160 31.229 0.931 RESID 28 (K): H 7.828 7.828 7.681 0.147 RESID 29 (N): N 115.568 115.568 119.032 -3.464 RESID 29 (N): HA 4.435 4.435 4.487 -0.052 RESID 29 (N): CA 56.306 56.306 55.582 0.724 RESID 29 (N): CB 38.274 38.274 38.036 0.238 RESID 29 (N): H 7.909 7.909 7.888 0.021 RESID 30 (L): N 122.071 122.071 121.401 0.670 RESID 30 (L): HA 4.024 4.024 3.959 0.065 RESID 30 (L): CA 58.413 58.413 57.663 0.750 RESID 30 (L): CB 41.134 41.134 41.405 -0.271 RESID 30 (L): H 7.498 7.498 7.617 -0.119 RESID 31 (F): N 118.487 118.487 117.587 0.900 RESID 31 (F): HA 4.377 4.377 4.016 0.361 RESID 31 (F): CA 57.992 57.992 59.754 -1.762 RESID 31 (F): CB 36.348 36.348 37.544 -1.196 RESID 31 (F): H 8.253 8.253 7.857 0.396 RESID 32 (D): N 120.175 120.175 117.662 2.513 RESID 32 (D): HA 4.485 4.485 4.459 0.026 RESID 32 (D): CA 57.722 57.722 56.119 1.603 RESID 32 (D): CB 40.526 40.526 41.253 -0.727 RESID 32 (D): H 8.687 8.687 8.172 0.515 RESID 33 (M): N 120.656 120.656 118.795 1.861 RESID 33 (M): HA 4.197 4.197 4.319 -0.122 RESID 33 (M): CA 59.128 59.128 57.563 1.565 RESID 33 (M): CB 33.069 33.069 33.179 -0.110 RESID 33 (M): H 8.416 8.416 7.549 0.867 RESID 34 (C): N 114.156 114.156 117.356 -3.200 RESID 34 (C): HA 4.463 4.463 4.231 0.232 RESID 34 (C): CA 61.223 61.223 60.434 0.789 RESID 34 (C): CB 29.171 29.171 29.177 -0.006 RESID 34 (C): H 7.517 7.517 8.284 -0.767 RESID 35 (G): N 106.854 106.854 107.898 -1.044 RESID 35 (G): CA 46.611 46.611 44.534 2.077 RESID 35 (G): H 7.781 7.781 7.773 0.008 RESID 36 (I): N 121.036 121.036 121.363 -0.327 RESID 36 (I): HA 4.233 4.233 3.952 0.281 RESID 36 (I): CA 60.634 60.634 62.366 -1.732 RESID 36 (I): CB 38.775 38.775 38.650 0.125 RESID 36 (I): H 7.726 7.726 7.938 -0.212 RESID 37 (S): N 124.416 124.416 118.218 6.198 RESID 37 (S): HA 4.610 4.610 4.592 0.018 RESID 37 (S): CA 56.936 56.936 55.984 0.952 RESID 37 (S): CB 66.482 66.482 65.298 1.184 RESID 37 (S): H 8.773 8.773 8.118 0.655 RESID 38 (E): N 120.224 120.224 124.434 -4.210 RESID 38 (E): HA 3.830 3.830 3.980 -0.150 RESID 38 (E): CA 60.838 60.838 59.858 0.980 RESID 38 (E): CB 29.232 29.232 29.249 -0.017 RESID 38 (E): H 8.907 8.907 9.102 -0.195 RESID 39 (A): N 118.688 118.688 121.072 -2.384 RESID 39 (A): HA 4.034 4.034 4.131 -0.097 RESID 39 (A): CA 55.386 55.386 54.519 0.867 RESID 39 (A): CB 18.254 18.254 18.259 -0.004 RESID 39 (A): H 8.086 8.086 7.618 0.468 RESID 40 (Q): N 117.818 117.818 116.947 0.871 RESID 40 (Q): HA 3.981 3.981 4.160 -0.179 RESID 40 (Q): CA 59.875 59.875 57.591 2.284 RESID 40 (Q): CB 30.184 30.184 28.793 1.391 RESID 40 (Q): H 7.595 7.595 7.701 -0.106 RESID 41 (L): N 115.183 115.183 120.396 -5.213 RESID 41 (L): HA 4.028 4.028 4.286 -0.258 RESID 41 (L): CA 56.582 56.582 57.864 -1.282 RESID 41 (L): CB 42.352 42.352 41.150 1.202 RESID 41 (L): H 7.402 7.402 7.879 -0.477 RESID 42 (K): N 115.853 115.853 116.016 -0.163 RESID 42 (K): HA 4.668 4.668 4.716 -0.048 RESID 42 (K): CA 55.062 55.062 54.752 0.310 RESID 42 (K): CB 32.042 32.042 32.276 -0.234 RESID 42 (K): H 7.399 7.399 7.617 -0.218 RESID 43 (D): N 121.181 121.181 120.986 0.195 RESID 43 (D): HA 4.599 4.599 4.796 -0.197 RESID 43 (D): CA 54.371 54.371 53.488 0.883 RESID 43 (D): CB 43.719 43.719 42.081 1.638 RESID 43 (D): H 7.276 7.276 7.664 -0.388 RESID 44 (R): HA 3.771 3.771 4.298 -0.527 RESID 44 (R): CA 61.165 61.165 58.414 2.751 RESID 44 (R): CB 30.543 30.543 30.007 0.536 RESID 45 (E): N 117.751 117.751 116.588 1.163 RESID 45 (E): HA 4.273 4.273 4.499 -0.226 RESID 45 (E): CA 59.493 59.493 58.018 1.475 RESID 45 (E): CB 29.876 29.876 30.235 -0.359 RESID 45 (E): H 8.407 8.407 8.200 0.207 RESID 46 (T): N 116.994 116.994 115.672 1.322 RESID 46 (T): HA 3.841 3.841 4.417 -0.576 RESID 46 (T): CA 67.321 67.321 65.506 1.815 RESID 46 (T): CB 68.156 68.156 69.525 -1.369 RESID 46 (T): H 8.974 8.974 7.589 1.385 RESID 47 (S): N 116.278 116.278 118.779 -2.501 RESID 47 (S): HA 4.074 4.074 4.274 -0.200 RESID 47 (S): CA 63.423 63.423 62.304 1.119 RESID 47 (S): CB 62.888 62.888 63.167 -0.279 RESID 47 (S): H 8.708 8.708 8.561 0.147 RESID 48 (K): N 124.024 124.024 122.652 1.372 RESID 48 (K): HA 3.712 3.712 3.627 0.085 RESID 48 (K): CA 59.480 59.480 58.905 0.575 RESID 48 (K): CB 32.541 32.541 31.969 0.572 RESID 48 (K): H 7.240 7.240 7.800 -0.560 RESID 49 (V): N 118.732 118.732 119.063 -0.331 RESID 49 (V): HA 3.773 3.773 3.694 0.079 RESID 49 (V): CA 66.003 66.003 66.265 -0.262 RESID 49 (V): CB 31.694 31.694 31.778 -0.084 RESID 49 (V): H 7.175 7.175 7.545 -0.370 RESID 50 (I): N 119.959 119.959 119.788 0.171 RESID 50 (I): HA 3.470 3.470 3.667 -0.197 RESID 50 (I): CA 66.399 66.399 65.349 1.050 RESID 50 (I): CB 38.760 38.760 37.878 0.882 RESID 50 (I): H 7.641 7.641 7.773 -0.132 RESID 51 (Y): N 121.750 121.750 120.696 1.054 RESID 51 (Y): HA 3.769 3.769 4.123 -0.354 RESID 51 (Y): CA 62.919 62.919 60.595 2.324 RESID 51 (Y): CB 37.249 37.249 37.544 -0.295 RESID 51 (Y): H 8.987 8.987 8.501 0.486 RESID 52 (D): N 118.156 118.156 118.984 -0.828 RESID 52 (D): HA 4.104 4.104 3.780 0.324 RESID 52 (D): CA 57.434 57.434 57.244 0.190 RESID 52 (D): CB 40.679 40.679 40.513 0.166 RESID 52 (D): H 8.488 8.488 7.987 0.501 RESID 53 (F): N 118.287 118.287 118.165 0.122 RESID 53 (F): HA 3.612 3.612 4.159 -0.547 RESID 53 (F): CA 61.888 61.888 61.169 0.719 RESID 53 (F): CB 38.478 38.478 39.350 -0.872 RESID 53 (F): H 7.294 7.294 7.515 -0.221 RESID 54 (I): N 121.343 121.343 119.320 2.023 RESID 54 (I): HA 3.286 3.286 3.392 -0.106 RESID 54 (I): CA 64.047 64.047 64.792 -0.745 RESID 54 (I): CB 37.125 37.125 37.774 -0.649 RESID 54 (I): H 7.949 7.949 7.369 0.580 RESID 55 (E): N 120.391 120.391 116.839 3.552 RESID 55 (E): HA 3.747 3.747 3.633 0.114 RESID 55 (E): CA 59.405 59.405 58.246 1.159 RESID 55 (E): CB 29.718 29.718 29.496 0.222 RESID 55 (E): H 8.353 8.353 7.669 0.684 RESID 56 (K): N 118.327 118.327 112.381 5.946 RESID 56 (K): HA 4.034 4.034 4.318 -0.284 RESID 56 (K): CA 58.327 58.327 56.932 1.395 RESID 56 (K): CB 32.598 32.598 34.034 -1.436 RESID 56 (K): H 7.777 7.777 7.159 0.618 RESID 57 (T): N 112.519 112.519 113.205 -0.686 RESID 57 (T): HA 3.980 3.980 4.304 -0.324 RESID 57 (T): CA 63.471 63.471 62.509 0.962 RESID 57 (T): CB 69.515 69.515 70.611 -1.096 RESID 57 (T): H 7.488 7.488 7.922 -0.434 RESID 58 (G): N 108.258 108.258 108.778 -0.520 RESID 58 (G): CA 45.362 45.362 44.768 0.594 RESID 58 (G): H 7.663 7.663 7.107 0.556 RESID 59 (G): N 108.559 108.559 107.701 0.858 RESID 59 (G): CA 45.197 45.197 44.515 0.682 RESID 59 (G): H 8.089 8.089 7.548 0.541 RESID 60 (V): N 118.541 118.541 123.319 -4.778 RESID 60 (V): HA 3.842 3.842 3.528 0.314 RESID 60 (V): CA 63.930 63.930 64.739 -0.809 RESID 60 (V): CB 32.561 32.561 31.906 0.655 RESID 60 (V): H 8.238 8.238 7.527 0.711 RESID 61 (E): N 121.432 121.432 118.641 2.791 RESID 61 (E): HA 4.115 4.115 4.005 0.110 RESID 61 (E): CA 57.782 57.782 58.485 -0.703 RESID 61 (E): CB 29.964 29.964 29.103 0.861 RESID 61 (E): H 8.424 8.424 8.447 -0.023 RESID 62 (A): N 122.910 122.910 122.104 0.806 RESID 62 (A): HA 4.259 4.259 4.088 0.171 RESID 62 (A): CA 53.116 53.116 54.409 -1.293 RESID 62 (A): CB 19.474 19.474 18.672 0.802 RESID 62 (A): H 7.848 7.848 7.734 0.114 RESID 63 (V): N 117.033 117.033 118.352 -1.319 RESID 63 (V): HA 3.997 3.997 3.691 0.306 RESID 63 (V): CA 62.868 62.868 65.380 -2.512 RESID 63 (V): CB 32.433 32.433 31.432 1.001 RESID 63 (V): H 7.784 7.784 7.967 -0.183 RESID 64 (K): N 122.623 122.623 118.684 3.939 RESID 64 (K): HA 4.292 4.292 4.101 0.191 RESID 64 (K): CA 56.524 56.524 57.850 -1.326 RESID 64 (K): CB 33.491 33.491 32.621 0.870 RESID 64 (K): H 7.874 7.874 8.356 -0.482 N HA C CA CB H RESID 4 (F): 0.080 0.066 ----- -0.417 -0.592 -0.422 RESID 5 (Q): 1.307 -0.191 ----- -0.505 0.510 -0.557 RESID 6 (H): ----- 0.165 ----- -0.499 1.448 ----- RESID 7 (I): 8.117 -0.495 ----- 1.111 -0.345 0.358 RESID 8 (G): 3.507 ----- ----- -0.750 ----- -0.200 RESID 9 (H): 4.339 -0.043 ----- 1.350 0.517 0.177 RESID 10 (V): 1.897 0.117 ----- 0.451 0.335 1.192 RESID 11 (G): -4.813 ----- ----- 2.167 ----- -0.083 RESID 12 (W): -0.457 -0.914 ----- 2.336 -0.636 -0.137 RESID 13 (D): 5.694 0.126 ----- -0.498 1.701 -0.194 RESID 14 (P): ----- -0.597 ----- 0.384 0.099 ----- RESID 15 (N): -1.703 -0.064 ----- 0.859 0.381 0.336 RESID 16 (T): 0.161 0.004 ----- -0.445 -1.532 0.379 RESID 17 (G): 1.196 ----- ----- 1.289 ----- 0.805 RESID 18 (F): 0.288 -0.122 ----- -0.007 0.945 -0.134 RESID 19 (D): -6.095 -0.289 ----- -0.743 0.340 -0.802 RESID 20 (L): 3.157 0.064 ----- -1.241 -0.375 0.815 RESID 21 (N): -1.330 0.056 ----- -0.442 0.425 -0.359 RESID 22 (N): 1.564 0.019 ----- -0.341 -0.059 -0.652 RESID 23 (L): -0.670 0.181 ----- -0.234 0.953 -0.253 RESID 24 (D): 6.895 -0.107 ----- 0.093 1.781 0.327 RESID 25 (P): ----- -0.143 ----- 0.756 0.323 ----- RESID 26 (E): 1.517 -0.119 ----- 2.966 -0.726 0.790 RESID 27 (L): -2.552 -0.019 ----- -0.911 -0.466 -0.036 RESID 28 (K): -0.434 -0.257 ----- 0.746 0.931 0.147 RESID 29 (N): -3.464 -0.052 ----- 0.724 0.238 0.021 RESID 30 (L): 0.670 0.065 ----- 0.750 -0.271 -0.119 RESID 31 (F): 0.900 0.361 ----- -1.762 -1.196 0.396 RESID 32 (D): 2.513 0.026 ----- 1.603 -0.727 0.515 RESID 33 (M): 1.861 -0.122 ----- 1.565 -0.110 0.867 RESID 34 (C): -3.200 0.232 ----- 0.789 -0.006 -0.767 RESID 35 (G): -1.044 ----- ----- 2.077 ----- 0.008 RESID 36 (I): -0.327 0.281 ----- -1.732 0.125 -0.212 RESID 37 (S): 6.198 0.018 ----- 0.952 1.184 0.655 RESID 38 (E): -4.210 -0.150 ----- 0.980 -0.017 -0.195 RESID 39 (A): -2.384 -0.097 ----- 0.867 -0.004 0.468 RESID 40 (Q): 0.871 -0.179 ----- 2.284 1.391 -0.106 RESID 41 (L): -5.213 -0.258 ----- -1.282 1.202 -0.477 RESID 42 (K): -0.163 -0.048 ----- 0.310 -0.234 -0.218 RESID 43 (D): 0.195 -0.197 ----- 0.883 1.638 -0.388 RESID 44 (R): ----- -0.527 ----- 2.751 0.536 ----- RESID 45 (E): 1.163 -0.226 ----- 1.475 -0.359 0.207 RESID 46 (T): 1.322 -0.576 ----- 1.815 -1.369 1.385 RESID 47 (S): -2.501 -0.200 ----- 1.119 -0.279 0.147 RESID 48 (K): 1.372 0.085 ----- 0.575 0.572 -0.560 RESID 49 (V): -0.331 0.079 ----- -0.262 -0.084 -0.370 RESID 50 (I): 0.171 -0.197 ----- 1.050 0.882 -0.132 RESID 51 (Y): 1.054 -0.354 ----- 2.324 -0.295 0.486 RESID 52 (D): -0.828 0.324 ----- 0.190 0.166 0.501 RESID 53 (F): 0.122 -0.547 ----- 0.719 -0.872 -0.221 RESID 54 (I): 2.023 -0.106 ----- -0.745 -0.649 0.580 RESID 55 (E): 3.552 0.114 ----- 1.159 0.222 0.684 RESID 56 (K): 5.946 -0.284 ----- 1.395 -1.436 0.618 RESID 57 (T): -0.686 -0.324 ----- 0.962 -1.096 -0.434 RESID 58 (G): -0.520 ----- ----- 0.594 ----- 0.556 RESID 59 (G): 0.858 ----- ----- 0.682 ----- 0.541 RESID 60 (V): -4.778 0.314 ----- -0.809 0.655 0.711 RESID 61 (E): 2.791 0.110 ----- -0.703 0.861 -0.023 RESID 62 (A): 0.806 0.171 ----- -1.293 0.802 0.114 RESID 63 (V): -1.319 0.306 ----- -2.512 1.001 -0.183 RESID 64 (K): 3.939 0.191 ----- -1.326 0.870 -0.482 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 57 Average Difference: -0.509 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 68 Average Difference: 0.050 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 62 Average Difference: -0.428 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 56 Average Difference: -0.157 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 57 Average Difference: -0.106 +/- 0.497 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.167 -0.508 RESID 3 (N): CA 53.510 53.510 52.830 0.680 RESID 3 (N): CB 39.050 39.050 38.904 0.145 RESID 4 (F): N 119.754 119.754 119.305 0.449 RESID 4 (F): HA 4.560 4.560 4.844 -0.284 RESID 4 (F): CA 57.986 57.986 57.295 0.691 RESID 4 (F): CB 39.494 39.494 41.578 -2.084 RESID 4 (F): H 8.250 8.250 8.369 -0.119 RESID 5 (Q): N 121.417 121.417 120.554 0.863 RESID 5 (Q): HA 4.207 4.207 4.493 -0.286 RESID 5 (Q): CA 56.411 56.411 56.348 0.063 RESID 5 (Q): CB 29.622 29.622 28.972 0.650 RESID 5 (Q): H 8.279 8.279 8.833 -0.554 RESID 6 (H): HA 4.596 4.596 4.526 0.070 RESID 6 (H): CA 56.535 56.535 56.701 -0.166 RESID 6 (H): CB 30.976 30.976 30.039 0.937 RESID 7 (I): N 121.869 121.869 111.834 10.035 RESID 7 (I): HA 4.129 4.129 4.632 -0.503 RESID 7 (I): CA 61.583 61.583 60.114 1.469 RESID 7 (I): CB 38.732 38.732 41.288 -2.556 RESID 7 (I): H 7.925 7.925 7.692 0.233 RESID 8 (G): N 112.522 112.522 107.467 5.055 RESID 8 (G): CA 45.530 45.530 45.416 0.114 RESID 8 (G): H 8.536 8.536 8.696 -0.160 RESID 9 (H): N 119.940 119.940 118.473 1.467 RESID 9 (H): HA 4.718 4.718 4.477 0.241 RESID 9 (H): CA 56.736 56.736 56.901 -0.165 RESID 9 (H): CB 31.278 31.278 29.346 1.932 RESID 9 (H): H 8.296 8.296 8.443 -0.147 RESID 10 (V): N 123.124 123.124 119.707 3.417 RESID 10 (V): HA 4.183 4.183 3.864 0.319 RESID 10 (V): CA 62.819 62.819 62.060 0.759 RESID 10 (V): CB 33.138 33.138 32.655 0.483 RESID 10 (V): H 8.352 8.352 7.187 1.165 RESID 11 (G): N 111.709 111.709 111.597 0.112 RESID 11 (G): CA 46.755 46.755 44.636 2.119 RESID 11 (G): H 8.551 8.551 8.511 0.040 RESID 12 (W): N 124.308 124.308 122.876 1.432 RESID 12 (W): HA 4.210 4.210 4.581 -0.371 RESID 12 (W): CA 57.890 57.890 56.319 1.571 RESID 12 (W): CB 31.341 31.341 30.311 1.030 RESID 12 (W): H 7.827 7.827 7.762 0.065 RESID 13 (D): N 129.079 129.079 123.763 5.316 RESID 13 (D): HA 4.333 4.333 4.106 0.227 RESID 13 (D): CA 50.190 50.190 50.925 -0.736 RESID 13 (D): CB 45.696 45.696 43.610 2.086 RESID 13 (D): H 6.916 6.916 6.860 0.056 RESID 14 (P): HA 3.543 3.543 4.195 -0.652 RESID 14 (P): CA 63.745 63.745 63.871 -0.126 RESID 14 (P): CB 32.054 32.054 31.721 0.333 RESID 15 (N): N 113.293 113.293 115.077 -1.784 RESID 15 (N): HA 4.676 4.676 4.788 -0.112 RESID 15 (N): CA 54.799 54.799 54.103 0.695 RESID 15 (N): CB 40.182 40.182 40.306 -0.124 RESID 15 (N): H 8.460 8.460 8.111 0.349 RESID 16 (T): N 108.071 108.071 109.594 -1.523 RESID 16 (T): HA 4.404 4.404 4.461 -0.057 RESID 16 (T): CA 61.460 61.460 61.659 -0.199 RESID 16 (T): CB 69.888 69.888 71.143 -1.255 RESID 16 (T): H 7.713 7.713 7.284 0.429 RESID 17 (G): N 110.601 110.601 109.925 0.676 RESID 17 (G): CA 45.609 45.609 44.254 1.355 RESID 17 (G): H 7.915 7.915 7.297 0.618 RESID 18 (F): N 121.088 121.088 120.491 0.597 RESID 18 (F): HA 4.689 4.689 4.394 0.295 RESID 18 (F): CA 60.189 60.189 59.930 0.259 RESID 18 (F): CB 40.643 40.643 39.494 1.149 RESID 18 (F): H 8.655 8.655 8.749 -0.094 RESID 19 (D): N 119.354 119.354 125.878 -6.524 RESID 19 (D): HA 4.627 4.627 4.736 -0.109 RESID 19 (D): CA 52.862 52.862 52.500 0.362 RESID 19 (D): CB 40.252 40.252 40.071 0.181 RESID 19 (D): H 8.312 8.312 8.476 -0.164 RESID 20 (L): N 125.509 125.509 123.906 1.603 RESID 20 (L): HA 4.102 4.102 4.030 0.072 RESID 20 (L): CA 56.988 56.988 57.686 -0.698 RESID 20 (L): CB 40.571 40.571 40.853 -0.282 RESID 20 (L): H 8.587 8.587 8.078 0.509 RESID 21 (N): N 115.731 115.731 118.288 -2.557 RESID 21 (N): HA 4.622 4.622 4.581 0.041 RESID 21 (N): CA 55.082 55.082 55.382 -0.300 RESID 21 (N): CB 38.806 38.806 38.356 0.450 RESID 21 (N): H 8.288 8.288 8.599 -0.311 RESID 22 (N): N 117.144 117.144 115.822 1.322 RESID 22 (N): HA 4.917 4.917 4.891 0.026 RESID 22 (N): CA 52.645 52.645 52.829 -0.184 RESID 22 (N): CB 40.144 40.144 40.208 -0.064 RESID 22 (N): H 7.441 7.441 8.110 -0.669 RESID 23 (L): N 122.074 122.074 122.801 -0.727 RESID 23 (L): HA 4.458 4.458 4.214 0.244 RESID 23 (L): CA 54.960 54.960 55.350 -0.390 RESID 23 (L): CB 43.681 43.681 42.653 1.028 RESID 23 (L): H 7.228 7.228 7.273 -0.045 RESID 24 (D): N 129.079 129.079 122.069 7.010 RESID 24 (D): HA 4.670 4.670 4.744 -0.074 RESID 24 (D): CA 53.367 53.367 53.306 0.061 RESID 24 (D): CB 43.206 43.206 41.521 1.685 RESID 24 (D): H 8.835 8.835 8.506 0.329 RESID 25 (P): HA 4.170 4.170 4.285 -0.115 RESID 25 (P): CA 65.462 65.462 64.724 0.738 RESID 25 (P): CB 32.552 32.552 32.286 0.266 RESID 26 (E): N 117.892 117.892 115.646 2.246 RESID 26 (E): HA 4.207 4.207 4.366 -0.159 RESID 26 (E): CA 59.233 59.233 55.779 3.454 RESID 26 (E): CB 29.400 29.400 29.954 -0.554 RESID 26 (E): H 8.882 8.882 8.154 0.728 RESID 27 (L): N 119.616 119.616 122.088 -2.472 RESID 27 (L): HA 3.670 3.670 3.679 -0.009 RESID 27 (L): CA 56.861 56.861 58.356 -1.495 RESID 27 (L): CB 41.014 41.014 42.047 -1.033 RESID 27 (L): H 7.433 7.433 7.434 -0.001 RESID 28 (K): N 118.343 118.343 118.844 -0.501 RESID 28 (K): HA 3.699 3.699 3.878 -0.179 RESID 28 (K): CA 59.894 59.894 59.077 0.817 RESID 28 (K): CB 32.160 32.160 31.110 1.050 RESID 28 (K): H 7.828 7.828 7.636 0.192 RESID 29 (N): N 115.568 115.568 118.845 -3.277 RESID 29 (N): HA 4.435 4.435 4.462 -0.027 RESID 29 (N): CA 56.306 56.306 55.782 0.524 RESID 29 (N): CB 38.274 38.274 38.011 0.263 RESID 29 (N): H 7.909 7.909 7.998 -0.089 RESID 30 (L): N 122.071 122.071 121.070 1.001 RESID 30 (L): HA 4.024 4.024 4.023 0.001 RESID 30 (L): CA 58.413 58.413 57.908 0.505 RESID 30 (L): CB 41.134 41.134 41.771 -0.637 RESID 30 (L): H 7.498 7.498 7.271 0.227 RESID 31 (F): N 118.487 118.487 118.065 0.422 RESID 31 (F): HA 4.377 4.377 4.004 0.373 RESID 31 (F): CA 57.992 57.992 59.660 -1.668 RESID 31 (F): CB 36.348 36.348 37.553 -1.204 RESID 31 (F): H 8.253 8.253 7.656 0.597 RESID 32 (D): N 120.175 120.175 117.852 2.323 RESID 32 (D): HA 4.485 4.485 4.437 0.048 RESID 32 (D): CA 57.722 57.722 56.394 1.328 RESID 32 (D): CB 40.526 40.526 41.234 -0.708 RESID 32 (D): H 8.687 8.687 8.172 0.515 RESID 33 (M): N 120.656 120.656 118.739 1.917 RESID 33 (M): HA 4.197 4.197 4.272 -0.075 RESID 33 (M): CA 59.128 59.128 57.773 1.355 RESID 33 (M): CB 33.069 33.069 33.023 0.046 RESID 33 (M): H 8.416 8.416 7.249 1.167 RESID 34 (C): N 114.156 114.156 117.869 -3.713 RESID 34 (C): HA 4.463 4.463 4.284 0.179 RESID 34 (C): CA 61.223 61.223 61.062 0.161 RESID 34 (C): CB 29.171 29.171 28.888 0.283 RESID 34 (C): H 7.517 7.517 8.312 -0.795 RESID 35 (G): N 106.854 106.854 107.268 -0.414 RESID 35 (G): CA 46.611 46.611 44.598 2.013 RESID 35 (G): H 7.781 7.781 7.784 -0.003 RESID 36 (I): N 121.036 121.036 121.526 -0.490 RESID 36 (I): HA 4.233 4.233 3.960 0.273 RESID 36 (I): CA 60.634 60.634 62.320 -1.686 RESID 36 (I): CB 38.775 38.775 38.586 0.189 RESID 36 (I): H 7.726 7.726 7.912 -0.186 RESID 37 (S): N 124.416 124.416 119.527 4.889 RESID 37 (S): HA 4.610 4.610 4.688 -0.078 RESID 37 (S): CA 56.936 56.936 56.484 0.452 RESID 37 (S): CB 66.482 66.482 66.266 0.216 RESID 37 (S): H 8.773 8.773 7.870 0.903 RESID 38 (E): N 120.224 120.224 122.210 -1.986 RESID 38 (E): HA 3.830 3.830 4.048 -0.218 RESID 38 (E): CA 60.838 60.838 59.670 1.168 RESID 38 (E): CB 29.232 29.232 29.349 -0.117 RESID 38 (E): H 8.907 8.907 9.036 -0.129 RESID 39 (A): N 118.688 118.688 121.091 -2.403 RESID 39 (A): HA 4.034 4.034 4.173 -0.139 RESID 39 (A): CA 55.386 55.386 54.582 0.804 RESID 39 (A): CB 18.254 18.254 17.958 0.296 RESID 39 (A): H 8.086 8.086 8.019 0.067 RESID 40 (Q): N 117.818 117.818 116.868 0.950 RESID 40 (Q): HA 3.981 3.981 4.168 -0.187 RESID 40 (Q): CA 59.875 59.875 57.562 2.313 RESID 40 (Q): CB 30.184 30.184 28.815 1.369 RESID 40 (Q): H 7.595 7.595 7.771 -0.176 RESID 41 (L): N 115.183 115.183 120.324 -5.141 RESID 41 (L): HA 4.028 4.028 4.296 -0.268 RESID 41 (L): CA 56.582 56.582 57.639 -1.058 RESID 41 (L): CB 42.352 42.352 41.038 1.314 RESID 41 (L): H 7.402 7.402 7.939 -0.537 RESID 42 (K): N 115.853 115.853 115.550 0.303 RESID 42 (K): HA 4.668 4.668 4.736 -0.068 RESID 42 (K): CA 55.062 55.062 54.989 0.073 RESID 42 (K): CB 32.042 32.042 32.527 -0.485 RESID 42 (K): H 7.399 7.399 7.569 -0.170 RESID 43 (D): N 121.181 121.181 121.250 -0.069 RESID 43 (D): HA 4.599 4.599 4.738 -0.139 RESID 43 (D): CA 54.371 54.371 53.481 0.890 RESID 43 (D): CB 43.719 43.719 42.164 1.555 RESID 43 (D): H 7.276 7.276 7.645 -0.369 RESID 44 (R): HA 3.771 3.771 4.308 -0.537 RESID 44 (R): CA 61.165 61.165 58.429 2.736 RESID 44 (R): CB 30.543 30.543 30.082 0.461 RESID 45 (E): N 117.751 117.751 116.010 1.741 RESID 45 (E): HA 4.273 4.273 4.499 -0.226 RESID 45 (E): CA 59.493 59.493 57.640 1.853 RESID 45 (E): CB 29.876 29.876 30.295 -0.419 RESID 45 (E): H 8.407 8.407 8.356 0.051 RESID 46 (T): N 116.994 116.994 114.924 2.070 RESID 46 (T): HA 3.841 3.841 4.519 -0.678 RESID 46 (T): CA 67.321 67.321 64.927 2.394 RESID 46 (T): CB 68.156 68.156 70.253 -2.097 RESID 46 (T): H 8.974 8.974 7.721 1.253 RESID 47 (S): N 116.278 116.278 118.942 -2.664 RESID 47 (S): HA 4.074 4.074 4.265 -0.191 RESID 47 (S): CA 63.423 63.423 62.297 1.126 RESID 47 (S): CB 62.888 62.888 63.154 -0.266 RESID 47 (S): H 8.708 8.708 8.526 0.182 RESID 48 (K): N 124.024 124.024 122.633 1.391 RESID 48 (K): HA 3.712 3.712 3.524 0.188 RESID 48 (K): CA 59.480 59.480 58.877 0.603 RESID 48 (K): CB 32.541 32.541 31.971 0.570 RESID 48 (K): H 7.240 7.240 7.756 -0.516 RESID 49 (V): N 118.732 118.732 119.014 -0.282 RESID 49 (V): HA 3.773 3.773 3.673 0.100 RESID 49 (V): CA 66.003 66.003 66.191 -0.188 RESID 49 (V): CB 31.694 31.694 31.759 -0.065 RESID 49 (V): H 7.175 7.175 7.495 -0.320 RESID 50 (I): N 119.959 119.959 119.909 0.050 RESID 50 (I): HA 3.470 3.470 3.664 -0.194 RESID 50 (I): CA 66.399 66.399 65.362 1.036 RESID 50 (I): CB 38.760 38.760 37.876 0.884 RESID 50 (I): H 7.641 7.641 7.817 -0.176 RESID 51 (Y): N 121.750 121.750 120.670 1.080 RESID 51 (Y): HA 3.769 3.769 4.140 -0.371 RESID 51 (Y): CA 62.919 62.919 60.334 2.585 RESID 51 (Y): CB 37.249 37.249 37.532 -0.283 RESID 51 (Y): H 8.987 8.987 8.522 0.465 RESID 52 (D): N 118.156 118.156 119.432 -1.276 RESID 52 (D): HA 4.104 4.104 3.697 0.407 RESID 52 (D): CA 57.434 57.434 57.265 0.169 RESID 52 (D): CB 40.679 40.679 40.470 0.209 RESID 52 (D): H 8.488 8.488 7.884 0.604 RESID 53 (F): N 118.287 118.287 119.343 -1.056 RESID 53 (F): HA 3.612 3.612 4.141 -0.529 RESID 53 (F): CA 61.888 61.888 61.407 0.481 RESID 53 (F): CB 38.478 38.478 39.086 -0.608 RESID 53 (F): H 7.294 7.294 7.565 -0.271 RESID 54 (I): N 121.343 121.343 119.412 1.931 RESID 54 (I): HA 3.286 3.286 3.371 -0.085 RESID 54 (I): CA 64.047 64.047 65.143 -1.096 RESID 54 (I): CB 37.125 37.125 37.766 -0.641 RESID 54 (I): H 7.949 7.949 7.266 0.683 RESID 55 (E): N 120.391 120.391 117.396 2.995 RESID 55 (E): HA 3.747 3.747 3.776 -0.029 RESID 55 (E): CA 59.405 59.405 58.699 0.706 RESID 55 (E): CB 29.718 29.718 29.387 0.331 RESID 55 (E): H 8.353 8.353 7.747 0.606 RESID 56 (K): N 118.327 118.327 114.458 3.869 RESID 56 (K): HA 4.034 4.034 4.341 -0.307 RESID 56 (K): CA 58.327 58.327 57.549 0.778 RESID 56 (K): CB 32.598 32.598 33.511 -0.913 RESID 56 (K): H 7.777 7.777 7.253 0.524 RESID 57 (T): N 112.519 112.519 112.140 0.379 RESID 57 (T): HA 3.980 3.980 4.350 -0.370 RESID 57 (T): CA 63.471 63.471 62.668 0.803 RESID 57 (T): CB 69.515 69.515 70.247 -0.732 RESID 57 (T): H 7.488 7.488 7.957 -0.469 RESID 58 (G): N 108.258 108.258 107.425 0.833 RESID 58 (G): CA 45.362 45.362 44.393 0.969 RESID 58 (G): H 7.663 7.663 7.123 0.540 RESID 59 (G): N 108.559 108.559 109.708 -1.149 RESID 59 (G): CA 45.197 45.197 45.666 -0.469 RESID 59 (G): H 8.089 8.089 7.868 0.221 RESID 60 (V): N 118.541 118.541 124.050 -5.509 RESID 60 (V): HA 3.842 3.842 3.499 0.343 RESID 60 (V): CA 63.930 63.930 64.918 -0.988 RESID 60 (V): CB 32.561 32.561 31.965 0.596 RESID 60 (V): H 8.238 8.238 7.161 1.077 RESID 61 (E): N 121.432 121.432 117.451 3.981 RESID 61 (E): HA 4.115 4.115 4.118 -0.003 RESID 61 (E): CA 57.782 57.782 58.246 -0.464 RESID 61 (E): CB 29.964 29.964 29.175 0.789 RESID 61 (E): H 8.424 8.424 8.227 0.197 RESID 62 (A): N 122.910 122.910 123.584 -0.674 RESID 62 (A): HA 4.259 4.259 4.156 0.103 RESID 62 (A): CA 53.116 53.116 54.594 -1.478 RESID 62 (A): CB 19.474 19.474 18.880 0.594 RESID 62 (A): H 7.848 7.848 7.746 0.102 RESID 63 (V): N 117.033 117.033 114.396 2.637 RESID 63 (V): HA 3.997 3.997 3.865 0.132 RESID 63 (V): CA 62.868 62.868 64.029 -1.161 RESID 63 (V): CB 32.433 32.433 31.006 1.427 RESID 63 (V): H 7.784 7.784 7.654 0.130 RESID 64 (K): N 122.623 122.623 119.852 2.771 RESID 64 (K): HA 4.292 4.292 4.100 0.192 RESID 64 (K): CA 56.524 56.524 58.656 -2.132 RESID 64 (K): CB 33.491 33.491 32.889 0.603 RESID 64 (K): H 7.874 7.874 8.011 -0.137 N HA C CA CB H RESID 4 (F): 0.449 -0.284 ----- 0.691 -2.084 -0.119 RESID 5 (Q): 0.863 -0.286 ----- 0.063 0.650 -0.554 RESID 6 (H): ----- 0.070 ----- -0.166 0.937 ----- RESID 7 (I): 10.035 -0.503 ----- 1.469 -2.556 0.233 RESID 8 (G): 5.055 ----- ----- 0.114 ----- -0.160 RESID 9 (H): 1.467 0.241 ----- -0.165 1.932 -0.147 RESID 10 (V): 3.417 0.319 ----- 0.759 0.483 1.165 RESID 11 (G): 0.112 ----- ----- 2.119 ----- 0.040 RESID 12 (W): 1.432 -0.371 ----- 1.571 1.030 0.065 RESID 13 (D): 5.316 0.227 ----- -0.736 2.086 0.056 RESID 14 (P): ----- -0.652 ----- -0.126 0.333 ----- RESID 15 (N): -1.784 -0.112 ----- 0.695 -0.124 0.349 RESID 16 (T): -1.523 -0.057 ----- -0.199 -1.255 0.429 RESID 17 (G): 0.676 ----- ----- 1.355 ----- 0.618 RESID 18 (F): 0.597 0.295 ----- 0.259 1.149 -0.094 RESID 19 (D): -6.524 -0.109 ----- 0.362 0.181 -0.164 RESID 20 (L): 1.603 0.072 ----- -0.698 -0.282 0.509 RESID 21 (N): -2.557 0.041 ----- -0.300 0.450 -0.311 RESID 22 (N): 1.322 0.026 ----- -0.184 -0.064 -0.669 RESID 23 (L): -0.727 0.244 ----- -0.390 1.028 -0.045 RESID 24 (D): 7.010 -0.074 ----- 0.061 1.685 0.329 RESID 25 (P): ----- -0.115 ----- 0.738 0.266 ----- RESID 26 (E): 2.246 -0.159 ----- 3.454 -0.554 0.728 RESID 27 (L): -2.472 -0.009 ----- -1.495 -1.033 -0.001 RESID 28 (K): -0.501 -0.179 ----- 0.817 1.050 0.192 RESID 29 (N): -3.277 -0.027 ----- 0.524 0.263 -0.089 RESID 30 (L): 1.001 0.001 ----- 0.505 -0.637 0.227 RESID 31 (F): 0.422 0.373 ----- -1.668 -1.204 0.597 RESID 32 (D): 2.323 0.048 ----- 1.328 -0.708 0.515 RESID 33 (M): 1.917 -0.075 ----- 1.355 0.046 1.167 RESID 34 (C): -3.713 0.179 ----- 0.161 0.283 -0.795 RESID 35 (G): -0.414 ----- ----- 2.013 ----- -0.003 RESID 36 (I): -0.490 0.273 ----- -1.686 0.189 -0.186 RESID 37 (S): 4.889 -0.078 ----- 0.452 0.216 0.903 RESID 38 (E): -1.986 -0.218 ----- 1.168 -0.117 -0.129 RESID 39 (A): -2.403 -0.139 ----- 0.804 0.296 0.067 RESID 40 (Q): 0.950 -0.187 ----- 2.313 1.369 -0.176 RESID 41 (L): -5.141 -0.268 ----- -1.058 1.314 -0.537 RESID 42 (K): 0.303 -0.068 ----- 0.073 -0.485 -0.170 RESID 43 (D): -0.069 -0.139 ----- 0.890 1.555 -0.369 RESID 44 (R): ----- -0.537 ----- 2.736 0.461 ----- RESID 45 (E): 1.741 -0.226 ----- 1.853 -0.419 0.051 RESID 46 (T): 2.070 -0.678 ----- 2.394 -2.097 1.253 RESID 47 (S): -2.664 -0.191 ----- 1.126 -0.266 0.182 RESID 48 (K): 1.391 0.188 ----- 0.603 0.570 -0.516 RESID 49 (V): -0.282 0.100 ----- -0.188 -0.065 -0.320 RESID 50 (I): 0.050 -0.194 ----- 1.036 0.884 -0.176 RESID 51 (Y): 1.080 -0.371 ----- 2.585 -0.283 0.465 RESID 52 (D): -1.276 0.407 ----- 0.169 0.209 0.604 RESID 53 (F): -1.056 -0.529 ----- 0.481 -0.608 -0.271 RESID 54 (I): 1.931 -0.085 ----- -1.096 -0.641 0.683 RESID 55 (E): 2.995 -0.029 ----- 0.706 0.331 0.606 RESID 56 (K): 3.869 -0.307 ----- 0.778 -0.913 0.524 RESID 57 (T): 0.379 -0.370 ----- 0.803 -0.732 -0.469 RESID 58 (G): 0.833 ----- ----- 0.969 ----- 0.540 RESID 59 (G): -1.149 ----- ----- -0.469 ----- 0.221 RESID 60 (V): -5.509 0.343 ----- -0.988 0.596 1.077 RESID 61 (E): 3.981 -0.003 ----- -0.464 0.789 0.197 RESID 62 (A): -0.674 0.103 ----- -1.478 0.594 0.102 RESID 63 (V): 2.637 0.132 ----- -1.161 1.427 0.130 RESID 64 (K): 2.771 0.192 ----- -2.132 0.603 -0.137 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 57 Average Difference: -0.578 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 68 Average Difference: 0.052 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 62 Average Difference: -0.422 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 56 Average Difference: -0.148 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 57 Average Difference: -0.144 +/- 0.471 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 5.039 -0.380 RESID 3 (N): CA 53.510 53.510 53.429 0.081 RESID 3 (N): CB 39.050 39.050 40.358 -1.308 RESID 4 (F): N 119.754 119.754 122.179 -2.425 RESID 4 (F): HA 4.560 4.560 4.888 -0.328 RESID 4 (F): CA 57.986 57.986 57.232 0.754 RESID 4 (F): CB 39.494 39.494 42.104 -2.610 RESID 4 (F): H 8.250 8.250 8.528 -0.278 RESID 5 (Q): N 121.417 121.417 121.430 -0.013 RESID 5 (Q): HA 4.207 4.207 4.300 -0.093 RESID 5 (Q): CA 56.411 56.411 57.331 -0.921 RESID 5 (Q): CB 29.622 29.622 28.592 1.030 RESID 5 (Q): H 8.279 8.279 8.500 -0.221 RESID 6 (H): HA 4.596 4.596 4.675 -0.079 RESID 6 (H): CA 56.535 56.535 56.408 0.127 RESID 6 (H): CB 30.976 30.976 29.927 1.049 RESID 7 (I): N 121.869 121.869 111.184 10.685 RESID 7 (I): HA 4.129 4.129 4.766 -0.637 RESID 7 (I): CA 61.583 61.583 59.792 1.791 RESID 7 (I): CB 38.732 38.732 41.994 -3.262 RESID 7 (I): H 7.925 7.925 7.750 0.175 RESID 8 (G): N 112.522 112.522 107.664 4.858 RESID 8 (G): CA 45.530 45.530 45.756 -0.226 RESID 8 (G): H 8.536 8.536 8.909 -0.373 RESID 9 (H): N 119.940 119.940 119.006 0.934 RESID 9 (H): HA 4.718 4.718 4.388 0.330 RESID 9 (H): CA 56.736 56.736 57.242 -0.506 RESID 9 (H): CB 31.278 31.278 29.450 1.828 RESID 9 (H): H 8.296 8.296 8.506 -0.210 RESID 10 (V): N 123.124 123.124 120.003 3.121 RESID 10 (V): HA 4.183 4.183 3.961 0.222 RESID 10 (V): CA 62.819 62.819 62.753 0.066 RESID 10 (V): CB 33.138 33.138 32.312 0.826 RESID 10 (V): H 8.352 8.352 7.474 0.878 RESID 11 (G): N 111.709 111.709 113.438 -1.729 RESID 11 (G): CA 46.755 46.755 44.543 2.212 RESID 11 (G): H 8.551 8.551 8.317 0.234 RESID 12 (W): N 124.308 124.308 122.358 1.950 RESID 12 (W): HA 4.210 4.210 4.327 -0.117 RESID 12 (W): CA 57.890 57.890 56.744 1.146 RESID 12 (W): CB 31.341 31.341 29.767 1.575 RESID 12 (W): H 7.827 7.827 7.500 0.327 RESID 13 (D): N 129.079 129.079 124.217 4.862 RESID 13 (D): HA 4.333 4.333 4.050 0.283 RESID 13 (D): CA 50.190 50.190 50.902 -0.712 RESID 13 (D): CB 45.696 45.696 43.446 2.250 RESID 13 (D): H 6.916 6.916 6.949 -0.033 RESID 14 (P): HA 3.543 3.543 4.142 -0.599 RESID 14 (P): CA 63.745 63.745 63.601 0.144 RESID 14 (P): CB 32.054 32.054 32.033 0.021 RESID 15 (N): N 113.293 113.293 114.380 -1.087 RESID 15 (N): HA 4.676 4.676 4.706 -0.030 RESID 15 (N): CA 54.799 54.799 54.127 0.672 RESID 15 (N): CB 40.182 40.182 40.056 0.126 RESID 15 (N): H 8.460 8.460 8.207 0.253 RESID 16 (T): N 108.071 108.071 107.844 0.227 RESID 16 (T): HA 4.404 4.404 4.399 0.005 RESID 16 (T): CA 61.460 61.460 61.743 -0.283 RESID 16 (T): CB 69.888 69.888 71.502 -1.614 RESID 16 (T): H 7.713 7.713 7.300 0.413 RESID 17 (G): N 110.601 110.601 109.693 0.908 RESID 17 (G): CA 45.609 45.609 44.269 1.340 RESID 17 (G): H 7.915 7.915 7.188 0.727 RESID 18 (F): N 121.088 121.088 119.592 1.496 RESID 18 (F): HA 4.689 4.689 4.434 0.255 RESID 18 (F): CA 60.189 60.189 59.209 0.980 RESID 18 (F): CB 40.643 40.643 39.813 0.830 RESID 18 (F): H 8.655 8.655 8.529 0.126 RESID 19 (D): N 119.354 119.354 124.562 -5.208 RESID 19 (D): HA 4.627 4.627 4.715 -0.088 RESID 19 (D): CA 52.862 52.862 53.748 -0.886 RESID 19 (D): CB 40.252 40.252 39.439 0.813 RESID 19 (D): H 8.312 8.312 8.989 -0.677 RESID 20 (L): N 125.509 125.509 122.198 3.311 RESID 20 (L): HA 4.102 4.102 3.976 0.126 RESID 20 (L): CA 56.988 56.988 58.172 -1.184 RESID 20 (L): CB 40.571 40.571 41.837 -1.266 RESID 20 (L): H 8.587 8.587 7.942 0.645 RESID 21 (N): N 115.731 115.731 116.493 -0.762 RESID 21 (N): HA 4.622 4.622 4.568 0.054 RESID 21 (N): CA 55.082 55.082 55.531 -0.449 RESID 21 (N): CB 38.806 38.806 38.504 0.302 RESID 21 (N): H 8.288 8.288 8.676 -0.388 RESID 22 (N): N 117.144 117.144 115.707 1.437 RESID 22 (N): HA 4.917 4.917 4.811 0.106 RESID 22 (N): CA 52.645 52.645 52.906 -0.261 RESID 22 (N): CB 40.144 40.144 40.128 0.016 RESID 22 (N): H 7.441 7.441 8.158 -0.717 RESID 23 (L): N 122.074 122.074 123.051 -0.977 RESID 23 (L): HA 4.458 4.458 4.204 0.254 RESID 23 (L): CA 54.960 54.960 55.383 -0.423 RESID 23 (L): CB 43.681 43.681 42.851 0.830 RESID 23 (L): H 7.228 7.228 7.672 -0.444 RESID 24 (D): N 129.079 129.079 122.009 7.070 RESID 24 (D): HA 4.670 4.670 4.721 -0.051 RESID 24 (D): CA 53.367 53.367 53.456 -0.089 RESID 24 (D): CB 43.206 43.206 41.542 1.663 RESID 24 (D): H 8.835 8.835 8.476 0.359 RESID 25 (P): HA 4.170 4.170 4.339 -0.169 RESID 25 (P): CA 65.462 65.462 64.350 1.111 RESID 25 (P): CB 32.552 32.552 31.922 0.630 RESID 26 (E): N 117.892 117.892 116.540 1.352 RESID 26 (E): HA 4.207 4.207 4.321 -0.114 RESID 26 (E): CA 59.233 59.233 56.607 2.626 RESID 26 (E): CB 29.400 29.400 30.413 -1.014 RESID 26 (E): H 8.882 8.882 8.137 0.745 RESID 27 (L): N 119.616 119.616 122.111 -2.495 RESID 27 (L): HA 3.670 3.670 3.710 -0.040 RESID 27 (L): CA 56.861 56.861 57.718 -0.857 RESID 27 (L): CB 41.014 41.014 41.310 -0.296 RESID 27 (L): H 7.433 7.433 7.531 -0.098 RESID 28 (K): N 118.343 118.343 118.755 -0.412 RESID 28 (K): HA 3.699 3.699 3.893 -0.194 RESID 28 (K): CA 59.894 59.894 59.093 0.801 RESID 28 (K): CB 32.160 32.160 31.159 1.001 RESID 28 (K): H 7.828 7.828 7.705 0.123 RESID 29 (N): N 115.568 115.568 119.144 -3.576 RESID 29 (N): HA 4.435 4.435 4.461 -0.026 RESID 29 (N): CA 56.306 56.306 55.700 0.605 RESID 29 (N): CB 38.274 38.274 38.084 0.190 RESID 29 (N): H 7.909 7.909 7.901 0.008 RESID 30 (L): N 122.071 122.071 121.210 0.861 RESID 30 (L): HA 4.024 4.024 3.972 0.052 RESID 30 (L): CA 58.413 58.413 58.000 0.413 RESID 30 (L): CB 41.134 41.134 41.622 -0.488 RESID 30 (L): H 7.498 7.498 7.836 -0.338 RESID 31 (F): N 118.487 118.487 117.826 0.661 RESID 31 (F): HA 4.377 4.377 3.996 0.381 RESID 31 (F): CA 57.992 57.992 59.583 -1.591 RESID 31 (F): CB 36.348 36.348 37.542 -1.194 RESID 31 (F): H 8.253 8.253 7.930 0.323 RESID 32 (D): N 120.175 120.175 117.890 2.285 RESID 32 (D): HA 4.485 4.485 4.420 0.065 RESID 32 (D): CA 57.722 57.722 56.535 1.187 RESID 32 (D): CB 40.526 40.526 41.225 -0.699 RESID 32 (D): H 8.687 8.687 8.143 0.544 RESID 33 (M): N 120.656 120.656 118.516 2.140 RESID 33 (M): HA 4.197 4.197 4.270 -0.073 RESID 33 (M): CA 59.128 59.128 57.667 1.461 RESID 33 (M): CB 33.069 33.069 32.976 0.093 RESID 33 (M): H 8.416 8.416 7.181 1.235 RESID 34 (C): N 114.156 114.156 118.296 -4.140 RESID 34 (C): HA 4.463 4.463 4.311 0.152 RESID 34 (C): CA 61.223 61.223 60.356 0.867 RESID 34 (C): CB 29.171 29.171 29.192 -0.021 RESID 34 (C): H 7.517 7.517 8.238 -0.721 RESID 35 (G): N 106.854 106.854 107.680 -0.826 RESID 35 (G): CA 46.611 46.611 44.690 1.921 RESID 35 (G): H 7.781 7.781 7.799 -0.018 RESID 36 (I): N 121.036 121.036 121.813 -0.777 RESID 36 (I): HA 4.233 4.233 4.019 0.214 RESID 36 (I): CA 60.634 60.634 62.668 -2.034 RESID 36 (I): CB 38.775 38.775 38.725 0.050 RESID 36 (I): H 7.726 7.726 7.881 -0.155 RESID 37 (S): N 124.416 124.416 119.714 4.702 RESID 37 (S): HA 4.610 4.610 4.727 -0.117 RESID 37 (S): CA 56.936 56.936 55.459 1.477 RESID 37 (S): CB 66.482 66.482 64.842 1.640 RESID 37 (S): H 8.773 8.773 8.090 0.683 RESID 38 (E): N 120.224 120.224 122.665 -2.441 RESID 38 (E): HA 3.830 3.830 3.950 -0.120 RESID 38 (E): CA 60.838 60.838 59.732 1.106 RESID 38 (E): CB 29.232 29.232 29.616 -0.384 RESID 38 (E): H 8.907 8.907 9.126 -0.219 RESID 39 (A): N 118.688 118.688 121.099 -2.411 RESID 39 (A): HA 4.034 4.034 4.105 -0.071 RESID 39 (A): CA 55.386 55.386 54.613 0.773 RESID 39 (A): CB 18.254 18.254 18.215 0.039 RESID 39 (A): H 8.086 8.086 7.901 0.185 RESID 40 (Q): N 117.818 117.818 116.752 1.066 RESID 40 (Q): HA 3.981 3.981 4.160 -0.179 RESID 40 (Q): CA 59.875 59.875 57.519 2.356 RESID 40 (Q): CB 30.184 30.184 29.021 1.163 RESID 40 (Q): H 7.595 7.595 7.649 -0.054 RESID 41 (L): N 115.183 115.183 118.741 -3.558 RESID 41 (L): HA 4.028 4.028 4.293 -0.265 RESID 41 (L): CA 56.582 56.582 57.225 -0.643 RESID 41 (L): CB 42.352 42.352 40.733 1.619 RESID 41 (L): H 7.402 7.402 7.760 -0.358 RESID 42 (K): N 115.853 115.853 116.078 -0.225 RESID 42 (K): HA 4.668 4.668 4.696 -0.028 RESID 42 (K): CA 55.062 55.062 55.147 -0.085 RESID 42 (K): CB 32.042 32.042 32.527 -0.485 RESID 42 (K): H 7.399 7.399 7.854 -0.455 RESID 43 (D): N 121.181 121.181 121.184 -0.003 RESID 43 (D): HA 4.599 4.599 4.723 -0.124 RESID 43 (D): CA 54.371 54.371 53.553 0.818 RESID 43 (D): CB 43.719 43.719 41.953 1.766 RESID 43 (D): H 7.276 7.276 7.656 -0.380 RESID 44 (R): HA 3.771 3.771 4.300 -0.529 RESID 44 (R): CA 61.165 61.165 58.374 2.791 RESID 44 (R): CB 30.543 30.543 29.984 0.559 RESID 45 (E): N 117.751 117.751 115.839 1.912 RESID 45 (E): HA 4.273 4.273 4.518 -0.245 RESID 45 (E): CA 59.493 59.493 57.492 2.001 RESID 45 (E): CB 29.876 29.876 30.409 -0.533 RESID 45 (E): H 8.407 8.407 8.309 0.098 RESID 46 (T): N 116.994 116.994 115.495 1.499 RESID 46 (T): HA 3.841 3.841 4.537 -0.696 RESID 46 (T): CA 67.321 67.321 64.889 2.432 RESID 46 (T): CB 68.156 68.156 70.412 -2.256 RESID 46 (T): H 8.974 8.974 7.740 1.234 RESID 47 (S): N 116.278 116.278 118.646 -2.368 RESID 47 (S): HA 4.074 4.074 4.272 -0.198 RESID 47 (S): CA 63.423 63.423 62.357 1.066 RESID 47 (S): CB 62.888 62.888 63.257 -0.369 RESID 47 (S): H 8.708 8.708 8.560 0.148 RESID 48 (K): N 124.024 124.024 122.605 1.419 RESID 48 (K): HA 3.712 3.712 3.534 0.178 RESID 48 (K): CA 59.480 59.480 58.881 0.599 RESID 48 (K): CB 32.541 32.541 31.985 0.556 RESID 48 (K): H 7.240 7.240 7.740 -0.500 RESID 49 (V): N 118.732 118.732 118.985 -0.253 RESID 49 (V): HA 3.773 3.773 3.686 0.087 RESID 49 (V): CA 66.003 66.003 66.231 -0.228 RESID 49 (V): CB 31.694 31.694 31.778 -0.084 RESID 49 (V): H 7.175 7.175 7.437 -0.262 RESID 50 (I): N 119.959 119.959 119.975 -0.016 RESID 50 (I): HA 3.470 3.470 3.661 -0.191 RESID 50 (I): CA 66.399 66.399 65.424 0.975 RESID 50 (I): CB 38.760 38.760 37.856 0.904 RESID 50 (I): H 7.641 7.641 7.801 -0.160 RESID 51 (Y): N 121.750 121.750 120.655 1.095 RESID 51 (Y): HA 3.769 3.769 4.113 -0.344 RESID 51 (Y): CA 62.919 62.919 60.445 2.474 RESID 51 (Y): CB 37.249 37.249 37.573 -0.324 RESID 51 (Y): H 8.987 8.987 8.443 0.544 RESID 52 (D): N 118.156 118.156 119.423 -1.267 RESID 52 (D): HA 4.104 4.104 3.798 0.306 RESID 52 (D): CA 57.434 57.434 57.243 0.191 RESID 52 (D): CB 40.679 40.679 40.556 0.123 RESID 52 (D): H 8.488 8.488 7.986 0.502 RESID 53 (F): N 118.287 118.287 118.535 -0.248 RESID 53 (F): HA 3.612 3.612 4.152 -0.540 RESID 53 (F): CA 61.888 61.888 61.349 0.539 RESID 53 (F): CB 38.478 38.478 39.209 -0.731 RESID 53 (F): H 7.294 7.294 7.521 -0.227 RESID 54 (I): N 121.343 121.343 118.773 2.570 RESID 54 (I): HA 3.286 3.286 3.419 -0.133 RESID 54 (I): CA 64.047 64.047 64.624 -0.577 RESID 54 (I): CB 37.125 37.125 37.760 -0.635 RESID 54 (I): H 7.949 7.949 7.375 0.574 RESID 55 (E): N 120.391 120.391 117.084 3.307 RESID 55 (E): HA 3.747 3.747 3.730 0.017 RESID 55 (E): CA 59.405 59.405 58.327 1.078 RESID 55 (E): CB 29.718 29.718 29.480 0.238 RESID 55 (E): H 8.353 8.353 7.784 0.569 RESID 56 (K): N 118.327 118.327 112.637 5.690 RESID 56 (K): HA 4.034 4.034 4.410 -0.376 RESID 56 (K): CA 58.327 58.327 57.020 1.307 RESID 56 (K): CB 32.598 32.598 33.868 -1.270 RESID 56 (K): H 7.777 7.777 7.304 0.473 RESID 57 (T): N 112.519 112.519 113.075 -0.556 RESID 57 (T): HA 3.980 3.980 4.344 -0.364 RESID 57 (T): CA 63.471 63.471 62.070 1.401 RESID 57 (T): CB 69.515 69.515 70.117 -0.602 RESID 57 (T): H 7.488 7.488 8.070 -0.582 RESID 58 (G): N 108.258 108.258 108.629 -0.371 RESID 58 (G): CA 45.362 45.362 44.423 0.939 RESID 58 (G): H 7.663 7.663 6.846 0.817 RESID 59 (G): N 108.559 108.559 108.095 0.464 RESID 59 (G): CA 45.197 45.197 44.664 0.533 RESID 59 (G): H 8.089 8.089 7.692 0.397 RESID 60 (V): N 118.541 118.541 125.076 -6.535 RESID 60 (V): HA 3.842 3.842 3.457 0.385 RESID 60 (V): CA 63.930 63.930 65.679 -1.749 RESID 60 (V): CB 32.561 32.561 31.631 0.930 RESID 60 (V): H 8.238 8.238 7.785 0.453 RESID 61 (E): N 121.432 121.432 117.943 3.489 RESID 61 (E): HA 4.115 4.115 4.085 0.030 RESID 61 (E): CA 57.782 57.782 58.515 -0.733 RESID 61 (E): CB 29.964 29.964 28.991 0.973 RESID 61 (E): H 8.424 8.424 8.458 -0.034 RESID 62 (A): N 122.910 122.910 121.989 0.921 RESID 62 (A): HA 4.259 4.259 4.192 0.067 RESID 62 (A): CA 53.116 53.116 54.171 -1.055 RESID 62 (A): CB 19.474 19.474 18.803 0.671 RESID 62 (A): H 7.848 7.848 7.292 0.556 RESID 63 (V): N 117.033 117.033 118.069 -1.036 RESID 63 (V): HA 3.997 3.997 3.664 0.333 RESID 63 (V): CA 62.868 62.868 65.155 -2.287 RESID 63 (V): CB 32.433 32.433 31.593 0.840 RESID 63 (V): H 7.784 7.784 8.419 -0.635 RESID 64 (K): N 122.623 122.623 119.400 3.223 RESID 64 (K): HA 4.292 4.292 4.101 0.191 RESID 64 (K): CA 56.524 56.524 56.903 -0.379 RESID 64 (K): CB 33.491 33.491 32.539 0.952 RESID 64 (K): H 7.874 7.874 7.980 -0.106 N HA C CA CB H RESID 4 (F): -2.425 -0.328 ----- 0.754 -2.610 -0.278 RESID 5 (Q): -0.013 -0.093 ----- -0.921 1.030 -0.221 RESID 6 (H): ----- -0.079 ----- 0.127 1.049 ----- RESID 7 (I): 10.685 -0.637 ----- 1.791 -3.262 0.175 RESID 8 (G): 4.858 ----- ----- -0.226 ----- -0.373 RESID 9 (H): 0.934 0.330 ----- -0.506 1.828 -0.210 RESID 10 (V): 3.121 0.222 ----- 0.066 0.826 0.878 RESID 11 (G): -1.729 ----- ----- 2.212 ----- 0.234 RESID 12 (W): 1.950 -0.117 ----- 1.146 1.575 0.327 RESID 13 (D): 4.862 0.283 ----- -0.712 2.250 -0.033 RESID 14 (P): ----- -0.599 ----- 0.144 0.021 ----- RESID 15 (N): -1.087 -0.030 ----- 0.672 0.126 0.253 RESID 16 (T): 0.227 0.005 ----- -0.283 -1.614 0.413 RESID 17 (G): 0.908 ----- ----- 1.340 ----- 0.727 RESID 18 (F): 1.496 0.255 ----- 0.980 0.830 0.126 RESID 19 (D): -5.208 -0.088 ----- -0.886 0.813 -0.677 RESID 20 (L): 3.311 0.126 ----- -1.184 -1.266 0.645 RESID 21 (N): -0.762 0.054 ----- -0.449 0.302 -0.388 RESID 22 (N): 1.437 0.106 ----- -0.261 0.016 -0.717 RESID 23 (L): -0.977 0.254 ----- -0.423 0.830 -0.444 RESID 24 (D): 7.070 -0.051 ----- -0.089 1.663 0.359 RESID 25 (P): ----- -0.169 ----- 1.111 0.630 ----- RESID 26 (E): 1.352 -0.114 ----- 2.626 -1.014 0.745 RESID 27 (L): -2.495 -0.040 ----- -0.857 -0.296 -0.098 RESID 28 (K): -0.412 -0.194 ----- 0.801 1.001 0.123 RESID 29 (N): -3.576 -0.026 ----- 0.605 0.190 0.008 RESID 30 (L): 0.861 0.052 ----- 0.413 -0.488 -0.338 RESID 31 (F): 0.661 0.381 ----- -1.591 -1.194 0.323 RESID 32 (D): 2.285 0.065 ----- 1.187 -0.699 0.544 RESID 33 (M): 2.140 -0.073 ----- 1.461 0.093 1.235 RESID 34 (C): -4.140 0.152 ----- 0.867 -0.021 -0.721 RESID 35 (G): -0.826 ----- ----- 1.921 ----- -0.018 RESID 36 (I): -0.777 0.214 ----- -2.034 0.050 -0.155 RESID 37 (S): 4.702 -0.117 ----- 1.477 1.640 0.683 RESID 38 (E): -2.441 -0.120 ----- 1.106 -0.384 -0.219 RESID 39 (A): -2.411 -0.071 ----- 0.773 0.039 0.185 RESID 40 (Q): 1.066 -0.179 ----- 2.356 1.163 -0.054 RESID 41 (L): -3.558 -0.265 ----- -0.643 1.619 -0.358 RESID 42 (K): -0.225 -0.028 ----- -0.085 -0.485 -0.455 RESID 43 (D): -0.003 -0.124 ----- 0.818 1.766 -0.380 RESID 44 (R): ----- -0.529 ----- 2.791 0.559 ----- RESID 45 (E): 1.912 -0.245 ----- 2.001 -0.533 0.098 RESID 46 (T): 1.499 -0.696 ----- 2.432 -2.256 1.234 RESID 47 (S): -2.368 -0.198 ----- 1.066 -0.369 0.148 RESID 48 (K): 1.419 0.178 ----- 0.599 0.556 -0.500 RESID 49 (V): -0.253 0.087 ----- -0.228 -0.084 -0.262 RESID 50 (I): -0.016 -0.191 ----- 0.975 0.904 -0.160 RESID 51 (Y): 1.095 -0.344 ----- 2.474 -0.324 0.544 RESID 52 (D): -1.267 0.306 ----- 0.191 0.123 0.502 RESID 53 (F): -0.248 -0.540 ----- 0.539 -0.731 -0.227 RESID 54 (I): 2.570 -0.133 ----- -0.577 -0.635 0.574 RESID 55 (E): 3.307 0.017 ----- 1.078 0.238 0.569 RESID 56 (K): 5.690 -0.376 ----- 1.307 -1.270 0.473 RESID 57 (T): -0.556 -0.364 ----- 1.401 -0.602 -0.582 RESID 58 (G): -0.371 ----- ----- 0.939 ----- 0.817 RESID 59 (G): 0.464 ----- ----- 0.533 ----- 0.397 RESID 60 (V): -6.535 0.385 ----- -1.749 0.930 0.453 RESID 61 (E): 3.489 0.030 ----- -0.733 0.973 -0.034 RESID 62 (A): 0.921 0.067 ----- -1.055 0.671 0.556 RESID 63 (V): -1.036 0.333 ----- -2.287 0.840 -0.635 RESID 64 (K): 3.223 0.191 ----- -0.379 0.952 -0.106 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 57 Average Difference: -0.593 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 68 Average Difference: 0.031 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 62 Average Difference: -0.436 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 56 Average Difference: -0.119 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 57 Average Difference: -0.100 +/- 0.482 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.659 4.659 4.846 -0.187 RESID 3 (N): CA 53.510 53.510 52.793 0.717 RESID 3 (N): CB 39.050 39.050 38.913 0.137 RESID 4 (F): N 119.754 119.754 118.958 0.796 RESID 4 (F): HA 4.560 4.560 4.550 0.010 RESID 4 (F): CA 57.986 57.986 58.387 -0.401 RESID 4 (F): CB 39.494 39.494 40.216 -0.722 RESID 4 (F): H 8.250 8.250 7.596 0.654 RESID 5 (Q): N 121.417 121.417 119.013 2.404 RESID 5 (Q): HA 4.207 4.207 4.360 -0.153 RESID 5 (Q): CA 56.411 56.411 57.160 -0.749 RESID 5 (Q): CB 29.622 29.622 28.746 0.876 RESID 5 (Q): H 8.279 8.279 9.005 -0.726 RESID 6 (H): HA 4.596 4.596 4.544 0.052 RESID 6 (H): CA 56.535 56.535 57.210 -0.675 RESID 6 (H): CB 30.976 30.976 29.608 1.369 RESID 7 (I): N 121.869 121.869 113.244 8.625 RESID 7 (I): HA 4.129 4.129 4.417 -0.288 RESID 7 (I): CA 61.583 61.583 61.089 0.494 RESID 7 (I): CB 38.732 38.732 39.203 -0.471 RESID 7 (I): H 7.925 7.925 7.599 0.326 RESID 8 (G): N 112.522 112.522 108.214 4.308 RESID 8 (G): CA 45.530 45.530 46.313 -0.783 RESID 8 (G): H 8.536 8.536 8.867 -0.331 RESID 9 (H): N 119.940 119.940 114.654 5.286 RESID 9 (H): HA 4.718 4.718 4.883 -0.165 RESID 9 (H): CA 56.736 56.736 54.870 1.866 RESID 9 (H): CB 31.278 31.278 30.847 0.431 RESID 9 (H): H 8.296 8.296 8.115 0.181 RESID 10 (V): N 123.124 123.124 119.862 3.262 RESID 10 (V): HA 4.183 4.183 4.317 -0.134 RESID 10 (V): CA 62.819 62.819 61.603 1.216 RESID 10 (V): CB 33.138 33.138 34.553 -1.415 RESID 10 (V): H 8.352 8.352 7.261 1.091 RESID 11 (G): N 111.709 111.709 113.780 -2.071 RESID 11 (G): CA 46.755 46.755 44.422 2.333 RESID 11 (G): H 8.551 8.551 8.588 -0.037 RESID 12 (W): N 124.308 124.308 121.191 3.117 RESID 12 (W): HA 4.210 4.210 4.420 -0.210 RESID 12 (W): CA 57.890 57.890 56.483 1.407 RESID 12 (W): CB 31.341 31.341 29.690 1.651 RESID 12 (W): H 7.827 7.827 7.359 0.468 RESID 13 (D): N 129.079 129.079 124.160 4.919 RESID 13 (D): HA 4.333 4.333 4.201 0.132 RESID 13 (D): CA 50.190 50.190 50.867 -0.678 RESID 13 (D): CB 45.696 45.696 43.613 2.083 RESID 13 (D): H 6.916 6.916 7.050 -0.134 RESID 14 (P): HA 3.543 3.543 4.153 -0.610 RESID 14 (P): CA 63.745 63.745 64.054 -0.309 RESID 14 (P): CB 32.054 32.054 31.784 0.270 RESID 15 (N): N 113.293 113.293 115.689 -2.396 RESID 15 (N): HA 4.676 4.676 4.740 -0.064 RESID 15 (N): CA 54.799 54.799 54.984 -0.185 RESID 15 (N): CB 40.182 40.182 39.829 0.353 RESID 15 (N): H 8.460 8.460 8.254 0.206 RESID 16 (T): N 108.071 108.071 109.316 -1.245 RESID 16 (T): HA 4.404 4.404 4.496 -0.092 RESID 16 (T): CA 61.460 61.460 61.543 -0.083 RESID 16 (T): CB 69.888 69.888 71.023 -1.135 RESID 16 (T): H 7.713 7.713 7.270 0.443 RESID 17 (G): N 110.601 110.601 109.944 0.657 RESID 17 (G): CA 45.609 45.609 44.286 1.323 RESID 17 (G): H 7.915 7.915 7.391 0.524 RESID 18 (F): N 121.088 121.088 119.563 1.525 RESID 18 (F): HA 4.689 4.689 4.415 0.274 RESID 18 (F): CA 60.189 60.189 59.226 0.963 RESID 18 (F): CB 40.643 40.643 39.537 1.106 RESID 18 (F): H 8.655 8.655 8.820 -0.165 RESID 19 (D): N 119.354 119.354 126.748 -7.394 RESID 19 (D): HA 4.627 4.627 4.874 -0.247 RESID 19 (D): CA 52.862 52.862 53.514 -0.652 RESID 19 (D): CB 40.252 40.252 39.724 0.528 RESID 19 (D): H 8.312 8.312 8.924 -0.612 RESID 20 (L): N 125.509 125.509 122.384 3.125 RESID 20 (L): HA 4.102 4.102 4.052 0.050 RESID 20 (L): CA 56.988 56.988 58.238 -1.250 RESID 20 (L): CB 40.571 40.571 41.002 -0.431 RESID 20 (L): H 8.587 8.587 7.767 0.820 RESID 21 (N): N 115.731 115.731 117.024 -1.293 RESID 21 (N): HA 4.622 4.622 4.597 0.025 RESID 21 (N): CA 55.082 55.082 55.286 -0.204 RESID 21 (N): CB 38.806 38.806 38.237 0.569 RESID 21 (N): H 8.288 8.288 8.639 -0.351 RESID 22 (N): N 117.144 117.144 115.865 1.279 RESID 22 (N): HA 4.917 4.917 4.897 0.020 RESID 22 (N): CA 52.645 52.645 52.967 -0.322 RESID 22 (N): CB 40.144 40.144 40.401 -0.257 RESID 22 (N): H 7.441 7.441 8.069 -0.628 RESID 23 (L): N 122.074 122.074 122.698 -0.624 RESID 23 (L): HA 4.458 4.458 4.275 0.183 RESID 23 (L): CA 54.960 54.960 55.746 -0.786 RESID 23 (L): CB 43.681 43.681 42.679 1.002 RESID 23 (L): H 7.228 7.228 7.322 -0.094 RESID 24 (D): N 129.079 129.079 122.640 6.439 RESID 24 (D): HA 4.670 4.670 4.761 -0.091 RESID 24 (D): CA 53.367 53.367 53.581 -0.214 RESID 24 (D): CB 43.206 43.206 41.970 1.236 RESID 24 (D): H 8.835 8.835 8.611 0.224 RESID 25 (P): HA 4.170 4.170 4.341 -0.171 RESID 25 (P): CA 65.462 65.462 64.418 1.044 RESID 25 (P): CB 32.552 32.552 31.931 0.621 RESID 26 (E): N 117.892 117.892 116.394 1.498 RESID 26 (E): HA 4.207 4.207 4.299 -0.092 RESID 26 (E): CA 59.233 59.233 56.854 2.379 RESID 26 (E): CB 29.400 29.400 30.431 -1.032 RESID 26 (E): H 8.882 8.882 8.138 0.744 RESID 27 (L): N 119.616 119.616 121.664 -2.048 RESID 27 (L): HA 3.670 3.670 3.710 -0.040 RESID 27 (L): CA 56.861 56.861 57.882 -1.021 RESID 27 (L): CB 41.014 41.014 41.466 -0.452 RESID 27 (L): H 7.433 7.433 7.463 -0.030 RESID 28 (K): N 118.343 118.343 118.816 -0.473 RESID 28 (K): HA 3.699 3.699 4.018 -0.319 RESID 28 (K): CA 59.894 59.894 59.203 0.691 RESID 28 (K): CB 32.160 32.160 31.218 0.942 RESID 28 (K): H 7.828 7.828 7.851 -0.023 RESID 29 (N): N 115.568 115.568 119.261 -3.693 RESID 29 (N): HA 4.435 4.435 4.498 -0.063 RESID 29 (N): CA 56.306 56.306 55.681 0.625 RESID 29 (N): CB 38.274 38.274 38.143 0.131 RESID 29 (N): H 7.909 7.909 7.903 0.006 RESID 30 (L): N 122.071 122.071 121.548 0.523 RESID 30 (L): HA 4.024 4.024 3.978 0.046 RESID 30 (L): CA 58.413 58.413 58.112 0.300 RESID 30 (L): CB 41.134 41.134 40.898 0.236 RESID 30 (L): H 7.498 7.498 8.010 -0.512 RESID 31 (F): N 118.487 118.487 118.077 0.410 RESID 31 (F): HA 4.377 4.377 4.047 0.330 RESID 31 (F): CA 57.992 57.992 60.504 -2.512 RESID 31 (F): CB 36.348 36.348 37.520 -1.172 RESID 31 (F): H 8.253 8.253 8.036 0.217 RESID 32 (D): N 120.175 120.175 118.423 1.752 RESID 32 (D): HA 4.485 4.485 4.429 0.056 RESID 32 (D): CA 57.722 57.722 56.637 1.085 RESID 32 (D): CB 40.526 40.526 41.123 -0.597 RESID 32 (D): H 8.687 8.687 8.100 0.587 RESID 33 (M): N 120.656 120.656 118.703 1.953 RESID 33 (M): HA 4.197 4.197 4.248 -0.051 RESID 33 (M): CA 59.128 59.128 57.724 1.404 RESID 33 (M): CB 33.069 33.069 32.749 0.320 RESID 33 (M): H 8.416 8.416 7.204 1.212 RESID 34 (C): N 114.156 114.156 118.227 -4.071 RESID 34 (C): HA 4.463 4.463 4.300 0.163 RESID 34 (C): CA 61.223 61.223 60.336 0.887 RESID 34 (C): CB 29.171 29.171 29.041 0.130 RESID 34 (C): H 7.517 7.517 8.016 -0.499 RESID 35 (G): N 106.854 106.854 107.527 -0.673 RESID 35 (G): CA 46.611 46.611 44.545 2.066 RESID 35 (G): H 7.781 7.781 7.725 0.056 RESID 36 (I): N 121.036 121.036 121.572 -0.536 RESID 36 (I): HA 4.233 4.233 4.199 0.034 RESID 36 (I): CA 60.634 60.634 62.415 -1.781 RESID 36 (I): CB 38.775 38.775 38.491 0.284 RESID 36 (I): H 7.726 7.726 8.045 -0.319 RESID 37 (S): N 124.416 124.416 119.056 5.360 RESID 37 (S): HA 4.610 4.610 4.760 -0.150 RESID 37 (S): CA 56.936 56.936 56.095 0.841 RESID 37 (S): CB 66.482 66.482 65.773 0.709 RESID 37 (S): H 8.773 8.773 8.029 0.744 RESID 38 (E): N 120.224 120.224 125.242 -5.018 RESID 38 (E): HA 3.830 3.830 3.964 -0.134 RESID 38 (E): CA 60.838 60.838 59.984 0.854 RESID 38 (E): CB 29.232 29.232 29.235 -0.003 RESID 38 (E): H 8.907 8.907 9.095 -0.188 RESID 39 (A): N 118.688 118.688 121.038 -2.350 RESID 39 (A): HA 4.034 4.034 4.102 -0.068 RESID 39 (A): CA 55.386 55.386 54.514 0.873 RESID 39 (A): CB 18.254 18.254 18.324 -0.070 RESID 39 (A): H 8.086 8.086 7.574 0.512 RESID 40 (Q): N 117.818 117.818 117.208 0.610 RESID 40 (Q): HA 3.981 3.981 4.144 -0.163 RESID 40 (Q): CA 59.875 59.875 57.919 1.956 RESID 40 (Q): CB 30.184 30.184 28.880 1.304 RESID 40 (Q): H 7.595 7.595 7.700 -0.105 RESID 41 (L): N 115.183 115.183 120.310 -5.127 RESID 41 (L): HA 4.028 4.028 4.252 -0.224 RESID 41 (L): CA 56.582 56.582 57.959 -1.377 RESID 41 (L): CB 42.352 42.352 41.225 1.127 RESID 41 (L): H 7.402 7.402 7.873 -0.471 RESID 42 (K): N 115.853 115.853 115.368 0.485 RESID 42 (K): HA 4.668 4.668 4.746 -0.078 RESID 42 (K): CA 55.062 55.062 54.933 0.129 RESID 42 (K): CB 32.042 32.042 32.525 -0.483 RESID 42 (K): H 7.399 7.399 7.495 -0.096 RESID 43 (D): N 121.181 121.181 121.257 -0.076 RESID 43 (D): HA 4.599 4.599 4.694 -0.095 RESID 43 (D): CA 54.371 54.371 53.441 0.930 RESID 43 (D): CB 43.719 43.719 41.486 2.233 RESID 43 (D): H 7.276 7.276 7.698 -0.422 RESID 44 (R): HA 3.771 3.771 4.311 -0.540 RESID 44 (R): CA 61.165 61.165 58.436 2.729 RESID 44 (R): CB 30.543 30.543 30.005 0.538 RESID 45 (E): N 117.751 117.751 115.754 1.997 RESID 45 (E): HA 4.273 4.273 4.511 -0.238 RESID 45 (E): CA 59.493 59.493 57.662 1.831 RESID 45 (E): CB 29.876 29.876 30.360 -0.484 RESID 45 (E): H 8.407 8.407 8.262 0.145 RESID 46 (T): N 116.994 116.994 115.393 1.601 RESID 46 (T): HA 3.841 3.841 4.548 -0.708 RESID 46 (T): CA 67.321 67.321 65.081 2.240 RESID 46 (T): CB 68.156 68.156 70.428 -2.272 RESID 46 (T): H 8.974 8.974 7.730 1.244 RESID 47 (S): N 116.278 116.278 118.599 -2.321 RESID 47 (S): HA 4.074 4.074 4.296 -0.222 RESID 47 (S): CA 63.423 63.423 62.396 1.027 RESID 47 (S): CB 62.888 62.888 63.127 -0.239 RESID 47 (S): H 8.708 8.708 8.653 0.055 RESID 48 (K): N 124.024 124.024 122.592 1.432 RESID 48 (K): HA 3.712 3.712 3.536 0.176 RESID 48 (K): CA 59.480 59.480 58.883 0.597 RESID 48 (K): CB 32.541 32.541 31.962 0.579 RESID 48 (K): H 7.240 7.240 7.855 -0.615 RESID 49 (V): N 118.732 118.732 118.870 -0.138 RESID 49 (V): HA 3.773 3.773 3.717 0.056 RESID 49 (V): CA 66.003 66.003 65.964 0.039 RESID 49 (V): CB 31.694 31.694 31.498 0.195 RESID 49 (V): H 7.175 7.175 7.526 -0.351 RESID 50 (I): N 119.959 119.959 120.186 -0.227 RESID 50 (I): HA 3.470 3.470 3.646 -0.176 RESID 50 (I): CA 66.399 66.399 65.509 0.890 RESID 50 (I): CB 38.760 38.760 37.783 0.977 RESID 50 (I): H 7.641 7.641 7.823 -0.182 RESID 51 (Y): N 121.750 121.750 120.529 1.221 RESID 51 (Y): HA 3.769 3.769 4.081 -0.312 RESID 51 (Y): CA 62.919 62.919 60.803 2.116 RESID 51 (Y): CB 37.249 37.249 37.583 -0.334 RESID 51 (Y): H 8.987 8.987 8.445 0.542 RESID 52 (D): N 118.156 118.156 118.883 -0.727 RESID 52 (D): HA 4.104 4.104 3.859 0.245 RESID 52 (D): CA 57.434 57.434 57.109 0.325 RESID 52 (D): CB 40.679 40.679 40.609 0.070 RESID 52 (D): H 8.488 8.488 7.875 0.613 RESID 53 (F): N 118.287 118.287 117.621 0.666 RESID 53 (F): HA 3.612 3.612 4.143 -0.531 RESID 53 (F): CA 61.888 61.888 61.040 0.848 RESID 53 (F): CB 38.478 38.478 39.428 -0.950 RESID 53 (F): H 7.294 7.294 7.512 -0.218 RESID 54 (I): N 121.343 121.343 118.209 3.134 RESID 54 (I): HA 3.286 3.286 3.359 -0.073 RESID 54 (I): CA 64.047 64.047 64.619 -0.572 RESID 54 (I): CB 37.125 37.125 37.756 -0.631 RESID 54 (I): H 7.949 7.949 7.243 0.706 RESID 55 (E): N 120.391 120.391 115.917 4.474 RESID 55 (E): HA 3.747 3.747 3.754 -0.007 RESID 55 (E): CA 59.405 59.405 57.868 1.537 RESID 55 (E): CB 29.718 29.718 29.424 0.294 RESID 55 (E): H 8.353 8.353 7.506 0.847 RESID 56 (K): N 118.327 118.327 114.236 4.091 RESID 56 (K): HA 4.034 4.034 4.306 -0.272 RESID 56 (K): CA 58.327 58.327 56.934 1.393 RESID 56 (K): CB 32.598 32.598 34.428 -1.830 RESID 56 (K): H 7.777 7.777 7.371 0.406 RESID 57 (T): N 112.519 112.519 113.116 -0.597 RESID 57 (T): HA 3.980 3.980 4.301 -0.321 RESID 57 (T): CA 63.471 63.471 62.423 1.048 RESID 57 (T): CB 69.515 69.515 70.714 -1.199 RESID 57 (T): H 7.488 7.488 7.900 -0.412 RESID 58 (G): N 108.258 108.258 109.440 -1.182 RESID 58 (G): CA 45.362 45.362 44.543 0.819 RESID 58 (G): H 7.663 7.663 6.964 0.699 RESID 59 (G): N 108.559 108.559 108.399 0.160 RESID 59 (G): CA 45.197 45.197 44.402 0.795 RESID 59 (G): H 8.089 8.089 7.785 0.304 RESID 60 (V): N 118.541 118.541 124.317 -5.776 RESID 60 (V): HA 3.842 3.842 3.387 0.455 RESID 60 (V): CA 63.930 63.930 65.329 -1.399 RESID 60 (V): CB 32.561 32.561 31.751 0.810 RESID 60 (V): H 8.238 8.238 7.574 0.664 RESID 61 (E): N 121.432 121.432 118.683 2.749 RESID 61 (E): HA 4.115 4.115 4.027 0.088 RESID 61 (E): CA 57.782 57.782 58.787 -1.005 RESID 61 (E): CB 29.964 29.964 28.469 1.495 RESID 61 (E): H 8.424 8.424 8.372 0.052 RESID 62 (A): N 122.910 122.910 122.538 0.372 RESID 62 (A): HA 4.259 4.259 4.144 0.115 RESID 62 (A): CA 53.116 53.116 54.476 -1.360 RESID 62 (A): CB 19.474 19.474 18.256 1.218 RESID 62 (A): H 7.848 7.848 7.834 0.014 RESID 63 (V): N 117.033 117.033 117.958 -0.925 RESID 63 (V): HA 3.997 3.997 3.739 0.258 RESID 63 (V): CA 62.868 62.868 65.015 -2.147 RESID 63 (V): CB 32.433 32.433 31.045 1.388 RESID 63 (V): H 7.784 7.784 8.377 -0.593 RESID 64 (K): N 122.623 122.623 119.625 2.998 RESID 64 (K): HA 4.292 4.292 4.082 0.210 RESID 64 (K): CA 56.524 56.524 57.756 -1.232 RESID 64 (K): CB 33.491 33.491 32.597 0.894 RESID 64 (K): H 7.874 7.874 7.784 0.090 N HA C CA CB H RESID 4 (F): 0.796 0.010 ----- -0.401 -0.722 0.654 RESID 5 (Q): 2.404 -0.153 ----- -0.749 0.876 -0.726 RESID 6 (H): ----- 0.052 ----- -0.675 1.369 ----- RESID 7 (I): 8.625 -0.288 ----- 0.494 -0.471 0.326 RESID 8 (G): 4.308 ----- ----- -0.783 ----- -0.331 RESID 9 (H): 5.286 -0.165 ----- 1.866 0.431 0.181 RESID 10 (V): 3.262 -0.134 ----- 1.216 -1.415 1.091 RESID 11 (G): -2.071 ----- ----- 2.333 ----- -0.037 RESID 12 (W): 3.117 -0.210 ----- 1.407 1.651 0.468 RESID 13 (D): 4.919 0.132 ----- -0.678 2.083 -0.134 RESID 14 (P): ----- -0.610 ----- -0.309 0.270 ----- RESID 15 (N): -2.396 -0.064 ----- -0.185 0.353 0.206 RESID 16 (T): -1.245 -0.092 ----- -0.083 -1.135 0.443 RESID 17 (G): 0.657 ----- ----- 1.323 ----- 0.524 RESID 18 (F): 1.525 0.274 ----- 0.963 1.106 -0.165 RESID 19 (D): -7.394 -0.247 ----- -0.652 0.528 -0.612 RESID 20 (L): 3.125 0.050 ----- -1.250 -0.431 0.820 RESID 21 (N): -1.293 0.025 ----- -0.204 0.569 -0.351 RESID 22 (N): 1.279 0.020 ----- -0.322 -0.257 -0.628 RESID 23 (L): -0.624 0.183 ----- -0.786 1.002 -0.094 RESID 24 (D): 6.439 -0.091 ----- -0.214 1.236 0.224 RESID 25 (P): ----- -0.171 ----- 1.044 0.621 ----- RESID 26 (E): 1.498 -0.092 ----- 2.379 -1.032 0.744 RESID 27 (L): -2.048 -0.040 ----- -1.021 -0.452 -0.030 RESID 28 (K): -0.473 -0.319 ----- 0.691 0.942 -0.023 RESID 29 (N): -3.693 -0.063 ----- 0.625 0.131 0.006 RESID 30 (L): 0.523 0.046 ----- 0.300 0.236 -0.512 RESID 31 (F): 0.410 0.330 ----- -2.512 -1.172 0.217 RESID 32 (D): 1.752 0.056 ----- 1.085 -0.597 0.587 RESID 33 (M): 1.953 -0.051 ----- 1.404 0.320 1.212 RESID 34 (C): -4.071 0.163 ----- 0.887 0.130 -0.499 RESID 35 (G): -0.673 ----- ----- 2.066 ----- 0.056 RESID 36 (I): -0.536 0.034 ----- -1.781 0.284 -0.319 RESID 37 (S): 5.360 -0.150 ----- 0.841 0.709 0.744 RESID 38 (E): -5.018 -0.134 ----- 0.854 -0.003 -0.188 RESID 39 (A): -2.350 -0.068 ----- 0.873 -0.070 0.512 RESID 40 (Q): 0.610 -0.163 ----- 1.956 1.304 -0.105 RESID 41 (L): -5.127 -0.224 ----- -1.377 1.127 -0.471 RESID 42 (K): 0.485 -0.078 ----- 0.129 -0.483 -0.096 RESID 43 (D): -0.076 -0.095 ----- 0.930 2.233 -0.422 RESID 44 (R): ----- -0.540 ----- 2.729 0.538 ----- RESID 45 (E): 1.997 -0.238 ----- 1.831 -0.484 0.145 RESID 46 (T): 1.601 -0.708 ----- 2.240 -2.272 1.244 RESID 47 (S): -2.321 -0.222 ----- 1.027 -0.239 0.055 RESID 48 (K): 1.432 0.176 ----- 0.597 0.579 -0.615 RESID 49 (V): -0.138 0.056 ----- 0.039 0.195 -0.351 RESID 50 (I): -0.227 -0.176 ----- 0.890 0.977 -0.182 RESID 51 (Y): 1.221 -0.312 ----- 2.116 -0.334 0.542 RESID 52 (D): -0.727 0.245 ----- 0.325 0.070 0.613 RESID 53 (F): 0.666 -0.531 ----- 0.848 -0.950 -0.218 RESID 54 (I): 3.134 -0.073 ----- -0.572 -0.631 0.706 RESID 55 (E): 4.474 -0.007 ----- 1.537 0.294 0.847 RESID 56 (K): 4.091 -0.272 ----- 1.393 -1.830 0.406 RESID 57 (T): -0.597 -0.321 ----- 1.048 -1.199 -0.412 RESID 58 (G): -1.182 ----- ----- 0.819 ----- 0.699 RESID 59 (G): 0.160 ----- ----- 0.795 ----- 0.304 RESID 60 (V): -5.776 0.455 ----- -1.399 0.810 0.664 RESID 61 (E): 2.749 0.088 ----- -1.005 1.495 0.052 RESID 62 (A): 0.372 0.115 ----- -1.360 1.218 0.014 RESID 63 (V): -0.925 0.258 ----- -2.147 1.388 -0.593 RESID 64 (K): 2.998 0.210 ----- -1.232 0.894 0.090 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 57 Average Difference: -0.566 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 68 Average Difference: 0.037 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 62 Average Difference: -0.370 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 56 Average Difference: -0.213 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 57 Average Difference: -0.128 +/- 0.499 ppm