For BMRB entry 18015: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 118.779 5.076 RESID 2 (R): HA 4.475 4.475 3.980 0.495 RESID 2 (R): CA 55.904 55.904 57.675 -1.771 RESID 2 (R): H 8.472 8.472 8.033 0.439 RESID 3 (R): N 125.147 125.147 121.615 3.532 RESID 3 (R): HA 4.284 4.284 4.536 -0.252 RESID 3 (R): CA 56.385 56.385 55.623 0.762 RESID 3 (R): H 9.078 9.078 8.465 0.613 RESID 4 (Q): N 122.134 122.134 122.932 -0.798 RESID 4 (Q): HA 4.301 4.301 4.250 0.051 RESID 4 (Q): CA 55.571 55.571 56.134 -0.563 RESID 4 (Q): CB 29.550 29.550 29.382 0.168 RESID 4 (Q): H 8.475 8.475 8.459 0.016 RESID 5 (R): N 124.132 124.132 120.422 3.710 RESID 5 (R): HA 4.285 4.285 4.204 0.081 RESID 5 (R): H 8.631 8.631 8.241 0.390 RESID 6 (T): N 125.523 125.523 116.038 9.485 RESID 6 (T): HA 3.831 3.831 4.103 -0.272 RESID 6 (T): CA 64.978 64.978 62.791 2.187 RESID 6 (T): CB 69.109 69.109 68.455 0.654 RESID 6 (T): H 8.036 8.036 8.471 -0.435 RESID 7 (H): N 125.571 125.571 116.408 9.163 RESID 7 (H): HA 4.761 4.761 4.377 0.384 RESID 7 (H): CB 28.769 28.769 27.738 1.031 RESID 7 (H): H 8.690 8.690 8.274 0.416 RESID 8 (F): N 126.330 126.330 119.587 6.743 RESID 8 (F): HA 4.834 4.834 4.485 0.349 RESID 8 (F): CB 40.533 40.533 39.647 0.887 RESID 8 (F): H 8.703 8.703 8.091 0.612 RESID 9 (T): N 113.642 113.642 114.330 -0.688 RESID 9 (T): HA 4.542 4.542 4.536 0.006 RESID 9 (T): CA 60.379 60.379 60.952 -0.573 RESID 9 (T): H 9.165 9.165 8.339 0.826 RESID 10 (S): N 116.602 116.602 119.387 -2.785 RESID 10 (S): HA 4.187 4.187 4.066 0.120 RESID 10 (S): CA 61.887 61.887 61.730 0.157 RESID 10 (S): CB 62.286 62.286 62.988 -0.702 RESID 10 (S): H 9.188 9.188 8.909 0.279 RESID 11 (Q): N 120.969 120.969 120.450 0.519 RESID 11 (Q): HA 4.053 4.053 4.077 -0.024 RESID 11 (Q): CA 59.578 59.578 58.602 0.976 RESID 11 (Q): CB 27.914 27.914 28.023 -0.109 RESID 11 (Q): H 8.415 8.415 8.457 -0.042 RESID 12 (Q): N 119.255 119.255 118.705 0.550 RESID 12 (Q): HA 3.833 3.833 4.026 -0.193 RESID 12 (Q): CA 59.436 59.436 58.240 1.196 RESID 12 (Q): CB 27.965 27.965 28.472 -0.507 RESID 12 (Q): H 7.799 7.799 7.679 0.120 RESID 13 (L): N 117.041 117.041 120.306 -3.265 RESID 13 (L): HA 3.616 3.616 3.780 -0.164 RESID 13 (L): CA 57.893 57.893 57.660 0.233 RESID 13 (L): CB 41.606 41.606 41.227 0.379 RESID 13 (L): H 8.299 8.299 7.681 0.618 RESID 14 (Q): N 118.025 118.025 116.152 1.873 RESID 14 (Q): HA 3.992 3.992 4.310 -0.318 RESID 14 (Q): CA 59.157 59.157 58.245 0.912 RESID 14 (Q): CB 28.507 28.507 28.348 0.159 RESID 14 (Q): H 8.160 8.160 8.050 0.110 RESID 15 (E): N 119.789 119.789 119.020 0.769 RESID 15 (E): HA 4.181 4.181 4.407 -0.226 RESID 15 (E): CA 58.538 58.538 57.166 1.372 RESID 15 (E): CB 29.450 29.450 30.674 -1.224 RESID 15 (E): H 7.582 7.582 7.557 0.025 RESID 16 (L): N 123.483 123.483 120.984 2.499 RESID 16 (L): HA 3.513 3.513 3.801 -0.288 RESID 16 (L): CA 58.570 58.570 58.391 0.179 RESID 16 (L): CB 37.866 37.866 41.007 -3.141 RESID 16 (L): H 8.313 8.313 8.426 -0.113 RESID 17 (E): N 119.146 119.146 119.345 -0.199 RESID 17 (E): HA 4.405 4.405 4.167 0.238 RESID 17 (E): CA 58.930 58.930 59.792 -0.862 RESID 17 (E): H 8.257 8.257 8.567 -0.310 RESID 18 (A): N 120.611 120.611 121.043 -0.432 RESID 18 (A): HA 4.180 4.180 4.174 0.006 RESID 18 (A): CA 55.184 55.184 54.659 0.525 RESID 18 (A): CB 18.014 18.014 18.033 -0.019 RESID 18 (A): H 7.954 7.954 8.414 -0.460 RESID 19 (T): N 113.517 113.517 115.827 -2.310 RESID 19 (T): HA 4.103 4.103 4.182 -0.079 RESID 19 (T): CA 66.956 66.956 66.688 0.268 RESID 19 (T): CB 68.338 68.338 69.299 -0.961 RESID 19 (T): H 7.940 7.940 7.585 0.355 RESID 20 (F): N 125.431 125.431 122.337 3.094 RESID 20 (F): HA 4.373 4.373 4.736 -0.363 RESID 20 (F): CA 61.742 61.742 60.304 1.438 RESID 20 (F): H 8.839 8.839 8.582 0.257 RESID 21 (Q): N 112.304 112.304 116.794 -4.490 RESID 21 (Q): HA 3.806 3.806 4.122 -0.316 RESID 21 (Q): CA 57.406 57.406 57.375 0.031 RESID 21 (Q): CB 28.151 28.151 28.554 -0.403 RESID 21 (Q): H 7.921 7.921 8.180 -0.259 RESID 22 (R): N 116.707 116.707 116.693 0.014 RESID 22 (R): HA 4.364 4.364 4.530 -0.166 RESID 22 (R): CA 57.145 57.145 56.097 1.048 RESID 22 (R): CB 31.565 31.565 32.537 -0.972 RESID 22 (R): H 7.408 7.408 7.980 -0.572 RESID 23 (N): N 119.274 119.274 119.544 -0.270 RESID 23 (N): HA 4.483 4.483 4.923 -0.440 RESID 23 (N): CA 52.834 52.834 52.797 0.037 RESID 23 (N): CB 38.563 38.563 39.910 -1.347 RESID 23 (N): H 8.251 8.251 8.369 -0.118 RESID 24 (R): N 121.408 121.408 122.276 -0.868 RESID 24 (R): HA 3.800 3.800 4.203 -0.403 RESID 24 (R): CA 57.646 57.646 57.472 0.174 RESID 24 (R): CB 31.003 31.003 30.488 0.515 RESID 24 (R): H 8.400 8.400 8.704 -0.304 RESID 25 (Y): N 113.992 113.992 118.164 -4.172 RESID 25 (Y): HA 4.658 4.658 4.945 -0.287 RESID 25 (Y): CA 55.691 55.691 55.275 0.416 RESID 25 (Y): CB 39.135 39.135 38.210 0.925 RESID 25 (Y): H 7.734 7.734 7.856 -0.122 RESID 26 (P): HA 4.411 4.411 4.403 0.008 RESID 26 (P): CA 62.665 62.665 62.615 0.050 RESID 26 (P): CB 31.053 31.053 32.083 -1.030 RESID 27 (D): N 124.189 124.189 123.772 0.417 RESID 27 (D): HA 4.494 4.494 4.558 -0.064 RESID 27 (D): CA 52.530 52.530 53.726 -1.196 RESID 27 (D): CB 40.573 40.573 43.010 -2.437 RESID 27 (D): H 8.467 8.467 8.633 -0.166 RESID 28 (M): N 119.367 119.367 122.232 -2.865 RESID 28 (M): HA 3.861 3.861 4.081 -0.220 RESID 28 (M): CA 60.361 60.361 58.407 1.954 RESID 28 (M): CB 32.022 32.022 32.554 -0.532 RESID 28 (M): H 8.687 8.687 8.540 0.147 RESID 29 (S): N 113.279 113.279 114.485 -1.206 RESID 29 (S): HA 4.245 4.245 4.261 -0.016 RESID 29 (S): CA 61.815 61.815 61.111 0.704 RESID 29 (S): CB 62.447 62.447 62.664 -0.218 RESID 29 (S): H 8.387 8.387 8.962 -0.575 RESID 30 (T): N 120.829 120.829 117.900 2.929 RESID 30 (T): HA 4.004 4.004 4.535 -0.531 RESID 30 (T): CA 66.957 66.957 65.095 1.862 RESID 30 (T): CB 67.626 67.626 69.562 -1.936 RESID 30 (T): H 8.406 8.406 7.702 0.704 RESID 31 (R): N 120.944 120.944 121.839 -0.895 RESID 31 (R): HA 3.870 3.870 3.913 -0.043 RESID 31 (R): CA 61.158 61.158 59.979 1.179 RESID 31 (R): CB 32.455 32.455 30.151 2.304 RESID 31 (R): H 8.955 8.955 8.455 0.500 RESID 32 (E): N 118.711 118.711 118.925 -0.214 RESID 32 (E): HA 3.993 3.993 4.011 -0.018 RESID 32 (E): CA 59.831 59.831 59.262 0.569 RESID 32 (E): CB 29.233 29.233 28.917 0.316 RESID 32 (E): H 8.608 8.608 8.589 0.019 RESID 33 (E): N 121.133 121.133 120.162 0.971 RESID 33 (E): HA 3.997 3.997 3.615 0.382 RESID 33 (E): CA 59.692 59.692 58.601 1.091 RESID 33 (E): CB 29.352 29.352 29.424 -0.072 RESID 33 (E): H 7.639 7.639 7.298 0.341 RESID 34 (I): N 119.761 119.761 119.757 0.004 RESID 34 (I): HA 3.631 3.631 3.645 -0.014 RESID 34 (I): CA 64.728 64.728 65.454 -0.726 RESID 34 (I): CB 38.531 38.531 37.592 0.939 RESID 34 (I): H 8.415 8.415 8.064 0.351 RESID 35 (A): N 124.272 124.272 122.656 1.616 RESID 35 (A): HA 3.681 3.681 4.149 -0.468 RESID 35 (A): CA 55.709 55.709 54.711 0.998 RESID 35 (A): CB 16.951 16.951 18.431 -1.480 RESID 35 (A): H 8.551 8.551 7.506 1.045 RESID 36 (V): N 118.330 118.330 118.373 -0.043 RESID 36 (V): HA 3.818 3.818 3.565 0.253 RESID 36 (V): CA 66.484 66.484 66.698 -0.214 RESID 36 (V): CB 31.585 31.585 31.119 0.466 RESID 36 (V): H 7.791 7.791 7.189 0.602 RESID 37 (W): N 120.237 120.237 119.936 0.301 RESID 37 (W): HA 4.631 4.631 4.498 0.133 RESID 37 (W): CA 59.100 59.100 58.768 0.332 RESID 37 (W): CB 29.815 29.815 29.238 0.577 RESID 37 (W): H 8.109 8.109 7.404 0.705 RESID 38 (T): N 104.809 104.809 106.350 -1.541 RESID 38 (T): HA 4.374 4.374 4.369 0.005 RESID 38 (T): CA 61.723 61.723 61.516 0.207 RESID 38 (T): CB 71.088 71.088 70.465 0.623 RESID 38 (T): H 8.011 8.011 7.312 0.699 RESID 39 (N): N 118.978 118.978 117.534 1.444 RESID 39 (N): HA 4.534 4.534 4.349 0.185 RESID 39 (N): CA 54.907 54.907 54.308 0.599 RESID 39 (N): CB 37.285 37.285 37.334 -0.049 RESID 39 (N): H 7.925 7.925 8.047 -0.122 RESID 40 (L): N 120.124 120.124 119.079 1.045 RESID 40 (L): HA 5.045 5.045 4.610 0.435 RESID 40 (L): CA 53.068 53.068 54.754 -1.686 RESID 40 (L): CB 47.111 47.111 43.163 3.948 RESID 40 (L): H 8.635 8.635 7.846 0.789 RESID 41 (T): N 106.690 106.690 107.798 -1.108 RESID 41 (T): HA 4.715 4.715 4.539 0.176 RESID 41 (T): CA 59.511 59.511 59.675 -0.164 RESID 41 (T): CB 71.419 71.419 71.084 0.335 RESID 41 (T): H 7.081 7.081 7.854 -0.773 RESID 42 (E): N 124.087 124.087 122.665 1.422 RESID 42 (E): HA 3.630 3.630 3.943 -0.313 RESID 42 (E): CA 61.533 61.533 60.189 1.344 RESID 42 (E): CB 28.416 28.416 29.483 -1.067 RESID 42 (E): H 9.452 9.452 8.924 0.528 RESID 43 (A): N 119.687 119.687 121.312 -1.625 RESID 43 (A): HA 4.010 4.010 4.187 -0.177 RESID 43 (A): CA 55.619 55.619 54.958 0.661 RESID 43 (A): CB 18.599 18.599 18.123 0.476 RESID 43 (A): H 8.467 8.467 8.556 -0.089 RESID 44 (R): N 116.856 116.856 118.636 -1.780 RESID 44 (R): HA 4.313 4.313 4.222 0.091 RESID 44 (R): CA 59.034 59.034 58.392 0.642 RESID 44 (R): CB 31.485 31.485 29.727 1.758 RESID 44 (R): H 7.657 7.657 7.839 -0.182 RESID 45 (V): N 120.046 120.046 120.773 -0.727 RESID 45 (V): HA 3.764 3.764 3.795 -0.031 RESID 45 (V): CA 67.308 67.308 66.692 0.616 RESID 45 (V): CB 32.535 32.535 31.381 1.154 RESID 45 (V): H 8.008 8.008 7.723 0.285 RESID 46 (R): N 121.544 121.544 120.252 1.292 RESID 46 (R): HA 3.934 3.934 4.054 -0.120 RESID 46 (R): CA 60.608 60.608 60.001 0.607 RESID 46 (R): CB 30.569 30.569 30.442 0.127 RESID 46 (R): H 9.432 9.432 8.365 1.067 RESID 47 (V): N 120.747 120.747 116.977 3.770 RESID 47 (V): HA 3.642 3.642 3.906 -0.264 RESID 47 (V): CA 67.087 67.087 65.481 1.606 RESID 47 (V): CB 32.467 32.467 30.722 1.745 RESID 47 (V): H 8.103 8.103 8.507 -0.404 RESID 48 (W): N 122.857 122.857 123.638 -0.781 RESID 48 (W): HA 4.883 4.883 4.173 0.710 RESID 48 (W): H 8.430 8.430 7.985 0.445 RESID 49 (F): N 118.314 118.314 118.550 -0.236 RESID 49 (F): HA 3.715 3.715 3.995 -0.280 RESID 49 (F): CA 63.608 63.608 62.739 0.869 RESID 49 (F): CB 39.456 39.456 39.326 0.130 RESID 49 (F): H 9.045 9.045 8.943 0.102 RESID 50 (K): N 121.307 121.307 119.272 2.035 RESID 50 (K): HA 3.942 3.942 3.921 0.021 RESID 50 (K): CA 60.667 60.667 60.192 0.475 RESID 50 (K): CB 33.213 33.213 32.010 1.203 RESID 50 (K): H 7.915 7.915 8.824 -0.909 RESID 51 (N): N 119.377 119.377 119.530 -0.153 RESID 51 (N): HA 4.506 4.506 4.394 0.112 RESID 51 (N): CA 56.168 56.168 56.245 -0.077 RESID 51 (N): CB 38.233 38.233 38.096 0.137 RESID 51 (N): H 8.669 8.669 8.100 0.569 RESID 52 (R): N 125.530 125.530 120.970 4.560 RESID 52 (R): HA 3.682 3.682 3.577 0.105 RESID 52 (R): CB 27.575 27.575 28.939 -1.364 RESID 52 (R): H 8.851 8.851 8.017 0.834 RESID 53 (R): N 120.194 120.194 119.442 0.752 RESID 53 (R): HA 4.299 4.299 4.375 -0.076 RESID 53 (R): CA 61.263 61.263 59.499 1.764 RESID 53 (R): CB 31.479 31.479 30.282 1.197 RESID 53 (R): H 8.620 8.620 8.019 0.601 RESID 54 (A): N 121.998 121.998 122.381 -0.383 RESID 54 (A): HA 4.340 4.340 4.146 0.194 RESID 54 (A): CA 55.635 55.635 55.193 0.442 RESID 54 (A): CB 17.490 17.490 18.395 -0.905 RESID 54 (A): H 7.386 7.386 8.629 -1.243 RESID 55 (K): N 120.111 120.111 117.139 2.972 RESID 55 (K): HA 4.066 4.066 4.253 -0.187 RESID 55 (K): CA 59.624 59.624 57.195 2.429 RESID 55 (K): H 7.716 7.716 8.226 -0.510 RESID 56 (W): N 121.249 121.249 122.379 -1.130 RESID 56 (W): HA 4.571 4.571 4.310 0.261 RESID 56 (W): CA 60.423 60.423 59.703 0.721 RESID 56 (W): CB 29.651 29.651 29.335 0.316 RESID 56 (W): H 8.362 8.362 8.117 0.245 RESID 57 (R): N 117.543 117.543 117.818 -0.275 RESID 57 (R): HA 3.878 3.878 3.358 0.520 RESID 57 (R): CA 59.707 59.707 59.242 0.466 RESID 57 (R): CB 31.292 31.292 29.913 1.379 RESID 57 (R): H 8.464 8.464 8.109 0.355 RESID 58 (K): N 118.252 118.252 117.096 1.156 RESID 58 (K): HA 4.208 4.208 4.149 0.059 RESID 58 (K): CA 58.299 58.299 58.110 0.189 RESID 58 (K): CB 33.132 33.132 31.913 1.219 RESID 58 (K): H 7.770 7.770 8.253 -0.483 RESID 59 (R): N 116.854 116.854 117.113 -0.259 RESID 59 (R): HA 4.403 4.403 4.374 0.029 RESID 59 (R): CA 56.217 56.217 57.446 -1.229 RESID 59 (R): CB 31.201 31.201 32.322 -1.121 RESID 59 (R): H 7.978 7.978 7.588 0.390 RESID 60 (E): N 119.450 119.450 116.997 2.453 RESID 60 (E): HA 3.983 3.983 4.421 -0.438 RESID 60 (E): CA 56.923 56.923 56.191 0.732 RESID 60 (E): CB 30.001 30.001 31.585 -1.584 RESID 60 (E): H 8.078 8.078 8.355 -0.277 RESID 61 (E): N 120.134 120.134 119.326 0.808 RESID 61 (E): HA 3.774 3.774 3.706 0.068 RESID 61 (E): CA 57.450 57.450 59.198 -1.748 RESID 61 (E): CB 29.897 29.897 28.849 1.048 RESID 61 (E): H 7.889 7.889 8.257 -0.368 RESID 62 (F): N 118.794 118.794 112.087 6.707 RESID 62 (F): HA 4.578 4.578 4.914 -0.336 RESID 62 (F): CA 56.961 56.961 57.505 -0.544 RESID 62 (F): CB 39.297 39.297 40.601 -1.304 RESID 62 (F): H 7.731 7.731 7.904 -0.173 RESID 63 (I): N 123.529 123.529 123.274 0.255 RESID 63 (I): HA 4.130 4.130 3.824 0.306 RESID 63 (I): CA 60.934 60.934 62.102 -1.168 RESID 63 (I): CB 38.543 38.543 37.529 1.014 RESID 63 (I): H 7.802 7.802 7.118 0.684 RESID 64 (V): N 125.799 125.799 127.947 -2.148 RESID 64 (V): HA 4.197 4.197 4.330 -0.133 RESID 64 (V): CA 62.225 62.225 62.349 -0.124 RESID 64 (V): CB 32.811 32.811 35.074 -2.263 RESID 64 (V): H 8.292 8.292 8.342 -0.050 RESID 65 (T): N 118.825 118.825 114.732 4.093 RESID 65 (T): HA 4.440 4.440 4.442 -0.002 RESID 65 (T): CA 61.236 61.236 62.297 -1.061 RESID 65 (T): CB 70.114 70.114 69.210 0.904 RESID 65 (T): H 8.353 8.353 8.548 -0.195 N HA C CA CB H RESID 3 (R): 3.532 -0.252 ----- 0.762 ----- 0.613 RESID 4 (Q): -0.798 0.051 ----- -0.563 0.168 0.016 RESID 5 (R): 3.710 0.081 ----- ----- ----- 0.390 RESID 6 (T): 9.485 -0.272 ----- 2.187 0.654 -0.435 RESID 7 (H): 9.163 0.384 ----- ----- 1.031 0.416 RESID 8 (F): 6.743 0.349 ----- ----- 0.887 0.612 RESID 9 (T): -0.688 0.006 ----- -0.573 ----- 0.826 RESID 10 (S): -2.785 0.120 ----- 0.157 -0.702 0.279 RESID 11 (Q): 0.519 -0.024 ----- 0.976 -0.109 -0.042 RESID 12 (Q): 0.550 -0.193 ----- 1.196 -0.507 0.120 RESID 13 (L): -3.265 -0.164 ----- 0.233 0.379 0.618 RESID 14 (Q): 1.873 -0.318 ----- 0.912 0.159 0.110 RESID 15 (E): 0.769 -0.226 ----- 1.372 -1.224 0.025 RESID 16 (L): 2.499 -0.288 ----- 0.179 -3.141 -0.113 RESID 17 (E): -0.199 0.238 ----- -0.862 ----- -0.310 RESID 18 (A): -0.432 0.006 ----- 0.525 -0.019 -0.460 RESID 19 (T): -2.310 -0.079 ----- 0.268 -0.961 0.355 RESID 20 (F): 3.094 -0.363 ----- 1.438 ----- 0.257 RESID 21 (Q): -4.490 -0.316 ----- 0.031 -0.403 -0.259 RESID 22 (R): 0.014 -0.166 ----- 1.048 -0.972 -0.572 RESID 23 (N): -0.270 -0.440 ----- 0.037 -1.347 -0.118 RESID 24 (R): -0.868 -0.403 ----- 0.174 0.515 -0.304 RESID 25 (Y): -4.172 -0.287 ----- 0.416 0.925 -0.122 RESID 26 (P): ----- 0.008 ----- 0.050 -1.030 ----- RESID 27 (D): 0.417 -0.064 ----- -1.196 -2.437 -0.166 RESID 28 (M): -2.865 -0.220 ----- 1.954 -0.532 0.147 RESID 29 (S): -1.206 -0.016 ----- 0.704 -0.218 -0.575 RESID 30 (T): 2.929 -0.531 ----- 1.862 -1.936 0.704 RESID 31 (R): -0.895 -0.043 ----- 1.179 2.304 0.500 RESID 32 (E): -0.214 -0.018 ----- 0.569 0.316 0.019 RESID 33 (E): 0.971 0.382 ----- 1.091 -0.072 0.341 RESID 34 (I): 0.004 -0.014 ----- -0.726 0.939 0.351 RESID 35 (A): 1.616 -0.468 ----- 0.998 -1.480 1.045 RESID 36 (V): -0.043 0.253 ----- -0.214 0.466 0.602 RESID 37 (W): 0.301 0.133 ----- 0.332 0.577 0.705 RESID 38 (T): -1.541 0.005 ----- 0.207 0.623 0.699 RESID 39 (N): 1.444 0.185 ----- 0.599 -0.049 -0.122 RESID 40 (L): 1.045 0.435 ----- -1.686 3.948 0.789 RESID 41 (T): -1.108 0.176 ----- -0.164 0.335 -0.773 RESID 42 (E): 1.422 -0.313 ----- 1.344 -1.067 0.528 RESID 43 (A): -1.625 -0.177 ----- 0.661 0.476 -0.089 RESID 44 (R): -1.780 0.091 ----- 0.642 1.758 -0.182 RESID 45 (V): -0.727 -0.031 ----- 0.616 1.154 0.285 RESID 46 (R): 1.292 -0.120 ----- 0.607 0.127 1.067 RESID 47 (V): 3.770 -0.264 ----- 1.606 1.745 -0.404 RESID 48 (W): -0.781 0.710 ----- ----- ----- 0.445 RESID 49 (F): -0.236 -0.280 ----- 0.869 0.130 0.102 RESID 50 (K): 2.035 0.021 ----- 0.475 1.203 -0.909 RESID 51 (N): -0.153 0.112 ----- -0.077 0.137 0.569 RESID 52 (R): 4.560 0.105 ----- ----- -1.364 0.834 RESID 53 (R): 0.752 -0.076 ----- 1.764 1.197 0.601 RESID 54 (A): -0.383 0.194 ----- 0.442 -0.905 -1.243 RESID 55 (K): 2.972 -0.187 ----- 2.429 ----- -0.510 RESID 56 (W): -1.130 0.261 ----- 0.721 0.316 0.245 RESID 57 (R): -0.275 0.520 ----- 0.466 1.379 0.355 RESID 58 (K): 1.156 0.059 ----- 0.189 1.219 -0.483 RESID 59 (R): -0.259 0.029 ----- -1.229 -1.121 0.390 RESID 60 (E): 2.453 -0.438 ----- 0.732 -1.584 -0.277 RESID 61 (E): 0.808 0.068 ----- -1.748 1.048 -0.368 RESID 62 (F): 6.707 -0.336 ----- -0.544 -1.304 -0.173 RESID 63 (I): 0.255 0.306 ----- -1.168 1.014 0.684 RESID 64 (V): -2.148 -0.133 ----- -0.124 -2.263 -0.050 RESID 65 (T): 4.093 -0.002 ----- -1.061 0.904 -0.195 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 63 Average Difference: -0.800 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 64 Average Difference: 0.027 +/- 0.264 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: 1.015 ppm Count: 59 Average Difference: -0.361 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 56 Average Difference: -0.023 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 63 Average Difference: -0.124 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 121.402 2.453 RESID 2 (R): HA 4.475 4.475 4.651 -0.176 RESID 2 (R): CA 55.904 55.904 55.527 0.377 RESID 2 (R): H 8.472 8.472 8.535 -0.063 RESID 3 (R): N 125.147 125.147 120.380 4.767 RESID 3 (R): HA 4.284 4.284 4.215 0.069 RESID 3 (R): CA 56.385 56.385 56.374 0.011 RESID 3 (R): H 9.078 9.078 8.412 0.666 RESID 4 (Q): N 122.134 122.134 119.894 2.240 RESID 4 (Q): HA 4.301 4.301 4.644 -0.343 RESID 4 (Q): CA 55.571 55.571 54.850 0.721 RESID 4 (Q): CB 29.550 29.550 30.625 -1.075 RESID 4 (Q): H 8.475 8.475 8.372 0.103 RESID 5 (R): N 124.132 124.132 120.233 3.899 RESID 5 (R): HA 4.285 4.285 4.648 -0.363 RESID 5 (R): H 8.631 8.631 8.576 0.055 RESID 6 (T): N 125.523 125.523 115.656 9.867 RESID 6 (T): HA 3.831 3.831 4.338 -0.507 RESID 6 (T): CA 64.978 64.978 60.760 4.218 RESID 6 (T): CB 69.109 69.109 69.474 -0.365 RESID 6 (T): H 8.036 8.036 8.235 -0.199 RESID 7 (H): N 125.571 125.571 124.217 1.354 RESID 7 (H): HA 4.761 4.761 4.785 -0.024 RESID 7 (H): CB 28.769 28.769 29.131 -0.362 RESID 7 (H): H 8.690 8.690 8.546 0.144 RESID 8 (F): N 126.330 126.330 124.206 2.124 RESID 8 (F): HA 4.834 4.834 4.726 0.108 RESID 8 (F): CB 40.533 40.533 39.869 0.664 RESID 8 (F): H 8.703 8.703 8.337 0.366 RESID 9 (T): N 113.642 113.642 113.889 -0.247 RESID 9 (T): HA 4.542 4.542 4.807 -0.265 RESID 9 (T): CA 60.379 60.379 60.311 0.068 RESID 9 (T): H 9.165 9.165 9.289 -0.124 RESID 10 (S): N 116.602 116.602 117.841 -1.239 RESID 10 (S): HA 4.187 4.187 3.979 0.208 RESID 10 (S): CA 61.887 61.887 62.200 -0.313 RESID 10 (S): CB 62.286 62.286 62.913 -0.627 RESID 10 (S): H 9.188 9.188 8.920 0.268 RESID 11 (Q): N 120.969 120.969 119.703 1.266 RESID 11 (Q): HA 4.053 4.053 4.156 -0.103 RESID 11 (Q): CA 59.578 59.578 58.098 1.480 RESID 11 (Q): CB 27.914 27.914 28.161 -0.247 RESID 11 (Q): H 8.415 8.415 8.581 -0.166 RESID 12 (Q): N 119.255 119.255 118.130 1.125 RESID 12 (Q): HA 3.833 3.833 4.082 -0.249 RESID 12 (Q): CA 59.436 59.436 58.323 1.113 RESID 12 (Q): CB 27.965 27.965 29.090 -1.125 RESID 12 (Q): H 7.799 7.799 7.615 0.184 RESID 13 (L): N 117.041 117.041 121.381 -4.340 RESID 13 (L): HA 3.616 3.616 3.821 -0.205 RESID 13 (L): CA 57.893 57.893 57.645 0.248 RESID 13 (L): CB 41.606 41.606 40.932 0.674 RESID 13 (L): H 8.299 8.299 8.449 -0.150 RESID 14 (Q): N 118.025 118.025 116.528 1.497 RESID 14 (Q): HA 3.992 3.992 4.211 -0.219 RESID 14 (Q): CA 59.157 59.157 58.193 0.964 RESID 14 (Q): CB 28.507 28.507 28.147 0.360 RESID 14 (Q): H 8.160 8.160 7.956 0.204 RESID 15 (E): N 119.789 119.789 118.764 1.025 RESID 15 (E): HA 4.181 4.181 4.364 -0.183 RESID 15 (E): CA 58.538 58.538 57.393 1.145 RESID 15 (E): CB 29.450 29.450 30.362 -0.912 RESID 15 (E): H 7.582 7.582 7.738 -0.156 RESID 16 (L): N 123.483 123.483 120.725 2.758 RESID 16 (L): HA 3.513 3.513 3.810 -0.297 RESID 16 (L): CA 58.570 58.570 58.131 0.439 RESID 16 (L): CB 37.866 37.866 40.957 -3.091 RESID 16 (L): H 8.313 8.313 7.306 1.007 RESID 17 (E): N 119.146 119.146 119.128 0.018 RESID 17 (E): HA 4.405 4.405 4.183 0.222 RESID 17 (E): CA 58.930 58.930 59.763 -0.833 RESID 17 (E): H 8.257 8.257 8.570 -0.313 RESID 18 (A): N 120.611 120.611 121.795 -1.184 RESID 18 (A): HA 4.180 4.180 4.158 0.022 RESID 18 (A): CA 55.184 55.184 54.866 0.318 RESID 18 (A): CB 18.014 18.014 18.002 0.013 RESID 18 (A): H 7.954 7.954 8.229 -0.275 RESID 19 (T): N 113.517 113.517 115.861 -2.344 RESID 19 (T): HA 4.103 4.103 4.106 -0.003 RESID 19 (T): CA 66.956 66.956 66.690 0.266 RESID 19 (T): CB 68.338 68.338 68.902 -0.564 RESID 19 (T): H 7.940 7.940 7.879 0.061 RESID 20 (F): N 125.431 125.431 121.641 3.790 RESID 20 (F): HA 4.373 4.373 4.594 -0.221 RESID 20 (F): CA 61.742 61.742 60.579 1.163 RESID 20 (F): H 8.839 8.839 8.327 0.512 RESID 21 (Q): N 112.304 112.304 115.758 -3.454 RESID 21 (Q): HA 3.806 3.806 3.857 -0.051 RESID 21 (Q): CA 57.406 57.406 57.282 0.123 RESID 21 (Q): CB 28.151 28.151 29.006 -0.856 RESID 21 (Q): H 7.921 7.921 7.893 0.028 RESID 22 (R): N 116.707 116.707 114.978 1.729 RESID 22 (R): HA 4.364 4.364 4.448 -0.084 RESID 22 (R): CA 57.145 57.145 56.128 1.017 RESID 22 (R): CB 31.565 31.565 32.817 -1.252 RESID 22 (R): H 7.408 7.408 7.990 -0.582 RESID 23 (N): N 119.274 119.274 119.315 -0.041 RESID 23 (N): HA 4.483 4.483 4.807 -0.324 RESID 23 (N): CA 52.834 52.834 52.926 -0.092 RESID 23 (N): CB 38.563 38.563 40.156 -1.593 RESID 23 (N): H 8.251 8.251 8.251 0.000 RESID 24 (R): N 121.408 121.408 122.853 -1.445 RESID 24 (R): HA 3.800 3.800 4.417 -0.617 RESID 24 (R): CA 57.646 57.646 57.072 0.574 RESID 24 (R): CB 31.003 31.003 30.130 0.873 RESID 24 (R): H 8.400 8.400 8.443 -0.043 RESID 25 (Y): N 113.992 113.992 118.934 -4.942 RESID 25 (Y): HA 4.658 4.658 4.841 -0.183 RESID 25 (Y): CA 55.691 55.691 53.906 1.785 RESID 25 (Y): CB 39.135 39.135 37.775 1.360 RESID 25 (Y): H 7.734 7.734 8.093 -0.359 RESID 26 (P): HA 4.411 4.411 4.375 0.036 RESID 26 (P): CA 62.665 62.665 62.494 0.171 RESID 26 (P): CB 31.053 31.053 32.272 -1.219 RESID 27 (D): N 124.189 124.189 125.405 -1.216 RESID 27 (D): HA 4.494 4.494 4.590 -0.096 RESID 27 (D): CA 52.530 52.530 54.534 -2.004 RESID 27 (D): CB 40.573 40.573 42.624 -2.051 RESID 27 (D): H 8.467 8.467 8.465 0.002 RESID 28 (M): N 119.367 119.367 120.975 -1.608 RESID 28 (M): HA 3.861 3.861 4.159 -0.298 RESID 28 (M): CA 60.361 60.361 58.789 1.572 RESID 28 (M): CB 32.022 32.022 31.593 0.429 RESID 28 (M): H 8.687 8.687 8.488 0.199 RESID 29 (S): N 113.279 113.279 111.678 1.601 RESID 29 (S): HA 4.245 4.245 4.375 -0.130 RESID 29 (S): CA 61.815 61.815 60.154 1.661 RESID 29 (S): CB 62.447 62.447 62.933 -0.486 RESID 29 (S): H 8.387 8.387 8.354 0.033 RESID 30 (T): N 120.829 120.829 118.657 2.172 RESID 30 (T): HA 4.004 4.004 4.591 -0.587 RESID 30 (T): CA 66.957 66.957 64.737 2.220 RESID 30 (T): CB 67.626 67.626 69.840 -2.213 RESID 30 (T): H 8.406 8.406 7.672 0.734 RESID 31 (R): N 120.944 120.944 121.720 -0.776 RESID 31 (R): HA 3.870 3.870 3.928 -0.058 RESID 31 (R): CA 61.158 61.158 60.205 0.953 RESID 31 (R): CB 32.455 32.455 30.147 2.308 RESID 31 (R): H 8.955 8.955 8.756 0.199 RESID 32 (E): N 118.711 118.711 118.939 -0.228 RESID 32 (E): HA 3.993 3.993 4.012 -0.019 RESID 32 (E): CA 59.831 59.831 59.316 0.515 RESID 32 (E): CB 29.233 29.233 28.738 0.495 RESID 32 (E): H 8.608 8.608 7.844 0.764 RESID 33 (E): N 121.133 121.133 120.290 0.843 RESID 33 (E): HA 3.997 3.997 3.631 0.366 RESID 33 (E): CA 59.692 59.692 58.727 0.965 RESID 33 (E): CB 29.352 29.352 29.323 0.028 RESID 33 (E): H 7.639 7.639 7.329 0.310 RESID 34 (I): N 119.761 119.761 119.887 -0.126 RESID 34 (I): HA 3.631 3.631 3.683 -0.052 RESID 34 (I): CA 64.728 64.728 65.452 -0.724 RESID 34 (I): CB 38.531 38.531 37.751 0.780 RESID 34 (I): H 8.415 8.415 7.986 0.429 RESID 35 (A): N 124.272 124.272 122.664 1.608 RESID 35 (A): HA 3.681 3.681 4.146 -0.465 RESID 35 (A): CA 55.709 55.709 54.699 1.010 RESID 35 (A): CB 16.951 16.951 18.310 -1.359 RESID 35 (A): H 8.551 8.551 7.936 0.615 RESID 36 (V): N 118.330 118.330 118.979 -0.649 RESID 36 (V): HA 3.818 3.818 3.452 0.366 RESID 36 (V): CA 66.484 66.484 66.421 0.062 RESID 36 (V): CB 31.585 31.585 31.267 0.318 RESID 36 (V): H 7.791 7.791 7.228 0.563 RESID 37 (W): N 120.237 120.237 120.167 0.070 RESID 37 (W): HA 4.631 4.631 4.391 0.240 RESID 37 (W): CA 59.100 59.100 58.996 0.104 RESID 37 (W): CB 29.815 29.815 29.548 0.267 RESID 37 (W): H 8.109 8.109 7.370 0.739 RESID 38 (T): N 104.809 104.809 107.340 -2.531 RESID 38 (T): HA 4.374 4.374 4.493 -0.119 RESID 38 (T): CA 61.723 61.723 60.835 0.888 RESID 38 (T): CB 71.088 71.088 69.943 1.145 RESID 38 (T): H 8.011 8.011 7.552 0.459 RESID 39 (N): N 118.978 118.978 119.119 -0.141 RESID 39 (N): HA 4.534 4.534 4.364 0.170 RESID 39 (N): CA 54.907 54.907 54.257 0.651 RESID 39 (N): CB 37.285 37.285 37.914 -0.629 RESID 39 (N): H 7.925 7.925 7.828 0.097 RESID 40 (L): N 120.124 120.124 119.191 0.933 RESID 40 (L): HA 5.045 5.045 4.765 0.280 RESID 40 (L): CA 53.068 53.068 54.350 -1.282 RESID 40 (L): CB 47.111 47.111 43.656 3.455 RESID 40 (L): H 8.635 8.635 8.261 0.374 RESID 41 (T): N 106.690 106.690 109.559 -2.869 RESID 41 (T): HA 4.715 4.715 4.581 0.134 RESID 41 (T): CA 59.511 59.511 59.565 -0.054 RESID 41 (T): CB 71.419 71.419 70.783 0.636 RESID 41 (T): H 7.081 7.081 7.932 -0.851 RESID 42 (E): N 124.087 124.087 122.431 1.656 RESID 42 (E): HA 3.630 3.630 4.066 -0.436 RESID 42 (E): CA 61.533 61.533 59.263 2.270 RESID 42 (E): CB 28.416 28.416 28.335 0.081 RESID 42 (E): H 9.452 9.452 8.861 0.591 RESID 43 (A): N 119.687 119.687 122.575 -2.888 RESID 43 (A): HA 4.010 4.010 4.144 -0.134 RESID 43 (A): CA 55.619 55.619 55.048 0.570 RESID 43 (A): CB 18.599 18.599 17.975 0.624 RESID 43 (A): H 8.467 8.467 8.526 -0.059 RESID 44 (R): N 116.856 116.856 117.805 -0.949 RESID 44 (R): HA 4.313 4.313 4.299 0.014 RESID 44 (R): CA 59.034 59.034 57.888 1.146 RESID 44 (R): CB 31.485 31.485 29.683 1.802 RESID 44 (R): H 7.657 7.657 7.876 -0.219 RESID 45 (V): N 120.046 120.046 121.300 -1.254 RESID 45 (V): HA 3.764 3.764 3.801 -0.037 RESID 45 (V): CA 67.308 67.308 66.850 0.458 RESID 45 (V): CB 32.535 32.535 31.343 1.192 RESID 45 (V): H 8.008 8.008 7.596 0.412 RESID 46 (R): N 121.544 121.544 120.447 1.097 RESID 46 (R): HA 3.934 3.934 4.026 -0.092 RESID 46 (R): CA 60.608 60.608 60.100 0.508 RESID 46 (R): CB 30.569 30.569 30.246 0.323 RESID 46 (R): H 9.432 9.432 8.434 0.998 RESID 47 (V): N 120.747 120.747 119.309 1.438 RESID 47 (V): HA 3.642 3.642 3.767 -0.125 RESID 47 (V): CA 67.087 67.087 67.207 -0.119 RESID 47 (V): CB 32.467 32.467 31.312 1.155 RESID 47 (V): H 8.103 8.103 8.472 -0.369 RESID 48 (W): N 122.857 122.857 122.024 0.833 RESID 48 (W): HA 4.883 4.883 4.214 0.669 RESID 48 (W): H 8.430 8.430 8.235 0.195 RESID 49 (F): N 118.314 118.314 118.602 -0.288 RESID 49 (F): HA 3.715 3.715 4.017 -0.302 RESID 49 (F): CA 63.608 63.608 62.599 1.009 RESID 49 (F): CB 39.456 39.456 39.280 0.176 RESID 49 (F): H 9.045 9.045 8.772 0.273 RESID 50 (K): N 121.307 121.307 118.748 2.559 RESID 50 (K): HA 3.942 3.942 4.010 -0.068 RESID 50 (K): CA 60.667 60.667 59.710 0.957 RESID 50 (K): CB 33.213 33.213 32.015 1.198 RESID 50 (K): H 7.915 7.915 8.599 -0.684 RESID 51 (N): N 119.377 119.377 119.366 0.011 RESID 51 (N): HA 4.506 4.506 4.509 -0.003 RESID 51 (N): CA 56.168 56.168 55.961 0.207 RESID 51 (N): CB 38.233 38.233 38.177 0.056 RESID 51 (N): H 8.669 8.669 8.312 0.357 RESID 52 (R): N 125.530 125.530 121.056 4.474 RESID 52 (R): HA 3.682 3.682 3.728 -0.046 RESID 52 (R): CB 27.575 27.575 29.104 -1.529 RESID 52 (R): H 8.851 8.851 8.076 0.775 RESID 53 (R): N 120.194 120.194 119.300 0.894 RESID 53 (R): HA 4.299 4.299 4.395 -0.096 RESID 53 (R): CA 61.263 61.263 57.804 3.459 RESID 53 (R): CB 31.479 31.479 29.587 1.892 RESID 53 (R): H 8.620 8.620 7.690 0.930 RESID 54 (A): N 121.998 121.998 123.440 -1.442 RESID 54 (A): HA 4.340 4.340 4.030 0.310 RESID 54 (A): CA 55.635 55.635 55.239 0.396 RESID 54 (A): CB 17.490 17.490 18.075 -0.585 RESID 54 (A): H 7.386 7.386 8.442 -1.056 RESID 55 (K): N 120.111 120.111 118.800 1.311 RESID 55 (K): HA 4.066 4.066 3.960 0.106 RESID 55 (K): CA 59.624 59.624 59.598 0.026 RESID 55 (K): H 7.716 7.716 8.171 -0.455 RESID 56 (W): N 121.249 121.249 120.512 0.737 RESID 56 (W): HA 4.571 4.571 4.300 0.271 RESID 56 (W): CA 60.423 60.423 60.759 -0.336 RESID 56 (W): CB 29.651 29.651 29.147 0.504 RESID 56 (W): H 8.362 8.362 7.573 0.789 RESID 57 (R): N 117.543 117.543 118.080 -0.537 RESID 57 (R): HA 3.878 3.878 3.718 0.160 RESID 57 (R): CA 59.707 59.707 57.617 2.090 RESID 57 (R): CB 31.292 31.292 29.172 2.120 RESID 57 (R): H 8.464 8.464 7.841 0.623 RESID 58 (K): N 118.252 118.252 119.801 -1.549 RESID 58 (K): HA 4.208 4.208 4.091 0.117 RESID 58 (K): CA 58.299 58.299 59.004 -0.705 RESID 58 (K): CB 33.132 33.132 32.523 0.610 RESID 58 (K): H 7.770 7.770 8.367 -0.597 RESID 59 (R): N 116.854 116.854 118.110 -1.256 RESID 59 (R): HA 4.403 4.403 4.284 0.119 RESID 59 (R): CA 56.217 56.217 58.270 -2.053 RESID 59 (R): CB 31.201 31.201 31.186 0.015 RESID 59 (R): H 7.978 7.978 8.201 -0.223 RESID 60 (E): N 119.450 119.450 115.777 3.673 RESID 60 (E): HA 3.983 3.983 4.446 -0.463 RESID 60 (E): CA 56.923 56.923 56.064 0.859 RESID 60 (E): CB 30.001 30.001 30.812 -0.811 RESID 60 (E): H 8.078 8.078 7.913 0.165 RESID 61 (E): N 120.134 120.134 119.053 1.081 RESID 61 (E): HA 3.774 3.774 3.896 -0.122 RESID 61 (E): CA 57.450 57.450 59.289 -1.839 RESID 61 (E): CB 29.897 29.897 29.125 0.772 RESID 61 (E): H 7.889 7.889 8.248 -0.359 RESID 62 (F): N 118.794 118.794 110.707 8.087 RESID 62 (F): HA 4.578 4.578 4.562 0.016 RESID 62 (F): CA 56.961 56.961 57.168 -0.207 RESID 62 (F): CB 39.297 39.297 40.932 -1.635 RESID 62 (F): H 7.731 7.731 7.703 0.028 RESID 63 (I): N 123.529 123.529 123.616 -0.087 RESID 63 (I): HA 4.130 4.130 4.047 0.083 RESID 63 (I): CA 60.934 60.934 62.118 -1.184 RESID 63 (I): CB 38.543 38.543 38.275 0.268 RESID 63 (I): H 7.802 7.802 6.961 0.841 RESID 64 (V): N 125.799 125.799 125.534 0.265 RESID 64 (V): HA 4.197 4.197 4.338 -0.141 RESID 64 (V): CA 62.225 62.225 60.431 1.794 RESID 64 (V): CB 32.811 32.811 35.128 -2.317 RESID 64 (V): H 8.292 8.292 8.061 0.231 RESID 65 (T): N 118.825 118.825 120.367 -1.542 RESID 65 (T): HA 4.440 4.440 4.704 -0.264 RESID 65 (T): CA 61.236 61.236 61.673 -0.438 RESID 65 (T): CB 70.114 70.114 69.154 0.960 RESID 65 (T): H 8.353 8.353 8.138 0.215 N HA C CA CB H RESID 3 (R): 4.767 0.069 ----- 0.011 ----- 0.666 RESID 4 (Q): 2.240 -0.343 ----- 0.721 -1.075 0.103 RESID 5 (R): 3.899 -0.363 ----- ----- ----- 0.055 RESID 6 (T): 9.867 -0.507 ----- 4.218 -0.365 -0.199 RESID 7 (H): 1.354 -0.024 ----- ----- -0.362 0.144 RESID 8 (F): 2.124 0.108 ----- ----- 0.664 0.366 RESID 9 (T): -0.247 -0.265 ----- 0.068 ----- -0.124 RESID 10 (S): -1.239 0.208 ----- -0.313 -0.627 0.268 RESID 11 (Q): 1.266 -0.103 ----- 1.480 -0.247 -0.166 RESID 12 (Q): 1.125 -0.249 ----- 1.113 -1.125 0.184 RESID 13 (L): -4.340 -0.205 ----- 0.248 0.674 -0.150 RESID 14 (Q): 1.497 -0.219 ----- 0.964 0.360 0.204 RESID 15 (E): 1.025 -0.183 ----- 1.145 -0.912 -0.156 RESID 16 (L): 2.758 -0.297 ----- 0.439 -3.091 1.007 RESID 17 (E): 0.018 0.222 ----- -0.833 ----- -0.313 RESID 18 (A): -1.184 0.022 ----- 0.318 0.013 -0.275 RESID 19 (T): -2.344 -0.003 ----- 0.266 -0.564 0.061 RESID 20 (F): 3.790 -0.221 ----- 1.163 ----- 0.512 RESID 21 (Q): -3.454 -0.051 ----- 0.123 -0.856 0.028 RESID 22 (R): 1.729 -0.084 ----- 1.017 -1.252 -0.582 RESID 23 (N): -0.041 -0.324 ----- -0.092 -1.593 0.000 RESID 24 (R): -1.445 -0.617 ----- 0.574 0.873 -0.043 RESID 25 (Y): -4.942 -0.183 ----- 1.785 1.360 -0.359 RESID 26 (P): ----- 0.036 ----- 0.171 -1.219 ----- RESID 27 (D): -1.216 -0.096 ----- -2.004 -2.051 0.002 RESID 28 (M): -1.608 -0.298 ----- 1.572 0.429 0.199 RESID 29 (S): 1.601 -0.130 ----- 1.661 -0.486 0.033 RESID 30 (T): 2.172 -0.587 ----- 2.220 -2.213 0.734 RESID 31 (R): -0.776 -0.058 ----- 0.953 2.308 0.199 RESID 32 (E): -0.228 -0.019 ----- 0.515 0.495 0.764 RESID 33 (E): 0.843 0.366 ----- 0.965 0.028 0.310 RESID 34 (I): -0.126 -0.052 ----- -0.724 0.780 0.429 RESID 35 (A): 1.608 -0.465 ----- 1.010 -1.359 0.615 RESID 36 (V): -0.649 0.366 ----- 0.062 0.318 0.563 RESID 37 (W): 0.070 0.240 ----- 0.104 0.267 0.739 RESID 38 (T): -2.531 -0.119 ----- 0.888 1.145 0.459 RESID 39 (N): -0.141 0.170 ----- 0.651 -0.629 0.097 RESID 40 (L): 0.933 0.280 ----- -1.282 3.455 0.374 RESID 41 (T): -2.869 0.134 ----- -0.054 0.636 -0.851 RESID 42 (E): 1.656 -0.436 ----- 2.270 0.081 0.591 RESID 43 (A): -2.888 -0.134 ----- 0.570 0.624 -0.059 RESID 44 (R): -0.949 0.014 ----- 1.146 1.802 -0.219 RESID 45 (V): -1.254 -0.037 ----- 0.458 1.192 0.412 RESID 46 (R): 1.097 -0.092 ----- 0.508 0.323 0.998 RESID 47 (V): 1.438 -0.125 ----- -0.119 1.155 -0.369 RESID 48 (W): 0.833 0.669 ----- ----- ----- 0.195 RESID 49 (F): -0.288 -0.302 ----- 1.009 0.176 0.273 RESID 50 (K): 2.559 -0.068 ----- 0.957 1.198 -0.684 RESID 51 (N): 0.011 -0.003 ----- 0.207 0.056 0.357 RESID 52 (R): 4.474 -0.046 ----- ----- -1.529 0.775 RESID 53 (R): 0.894 -0.096 ----- 3.459 1.892 0.930 RESID 54 (A): -1.442 0.310 ----- 0.396 -0.585 -1.056 RESID 55 (K): 1.311 0.106 ----- 0.026 ----- -0.455 RESID 56 (W): 0.737 0.271 ----- -0.336 0.504 0.789 RESID 57 (R): -0.537 0.160 ----- 2.090 2.120 0.623 RESID 58 (K): -1.549 0.117 ----- -0.705 0.610 -0.597 RESID 59 (R): -1.256 0.119 ----- -2.053 0.015 -0.223 RESID 60 (E): 3.673 -0.463 ----- 0.859 -0.811 0.165 RESID 61 (E): 1.081 -0.122 ----- -1.839 0.772 -0.359 RESID 62 (F): 8.087 0.016 ----- -0.207 -1.635 0.028 RESID 63 (I): -0.087 0.083 ----- -1.184 0.268 0.841 RESID 64 (V): 0.265 -0.141 ----- 1.794 -2.317 0.231 RESID 65 (T): -1.542 -0.264 ----- -0.438 0.960 0.215 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 63 Average Difference: -0.541 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 64 Average Difference: 0.070 +/- 0.244 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: 1.246 ppm Count: 59 Average Difference: -0.515 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 56 Average Difference: -0.012 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 63 Average Difference: -0.147 +/- 0.455 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 120.484 3.371 RESID 2 (R): HA 4.475 4.475 4.776 -0.301 RESID 2 (R): CA 55.904 55.904 55.349 0.555 RESID 2 (R): H 8.472 8.472 8.000 0.472 RESID 3 (R): N 125.147 125.147 120.716 4.431 RESID 3 (R): HA 4.284 4.284 4.695 -0.411 RESID 3 (R): CA 56.385 56.385 55.335 1.050 RESID 3 (R): H 9.078 9.078 8.372 0.706 RESID 4 (Q): N 122.134 122.134 119.741 2.393 RESID 4 (Q): HA 4.301 4.301 4.814 -0.513 RESID 4 (Q): CA 55.571 55.571 55.021 0.550 RESID 4 (Q): CB 29.550 29.550 32.134 -2.584 RESID 4 (Q): H 8.475 8.475 8.539 -0.064 RESID 5 (R): N 124.132 124.132 119.967 4.165 RESID 5 (R): HA 4.285 4.285 4.798 -0.513 RESID 5 (R): H 8.631 8.631 8.584 0.047 RESID 6 (T): N 125.523 125.523 115.823 9.700 RESID 6 (T): HA 3.831 3.831 4.120 -0.289 RESID 6 (T): CA 64.978 64.978 62.594 2.384 RESID 6 (T): CB 69.109 69.109 69.241 -0.132 RESID 6 (T): H 8.036 8.036 8.024 0.012 RESID 7 (H): N 125.571 125.571 122.404 3.167 RESID 7 (H): HA 4.761 4.761 4.665 0.096 RESID 7 (H): CB 28.769 28.769 29.723 -0.954 RESID 7 (H): H 8.690 8.690 8.100 0.590 RESID 8 (F): N 126.330 126.330 121.615 4.715 RESID 8 (F): HA 4.834 4.834 4.623 0.211 RESID 8 (F): CB 40.533 40.533 38.497 2.036 RESID 8 (F): H 8.703 8.703 7.990 0.713 RESID 9 (T): N 113.642 113.642 116.096 -2.454 RESID 9 (T): HA 4.542 4.542 4.512 0.030 RESID 9 (T): CA 60.379 60.379 60.705 -0.326 RESID 9 (T): H 9.165 9.165 7.991 1.174 RESID 10 (S): N 116.602 116.602 117.458 -0.856 RESID 10 (S): HA 4.187 4.187 4.184 0.003 RESID 10 (S): CA 61.887 61.887 61.181 0.706 RESID 10 (S): CB 62.286 62.286 62.927 -0.641 RESID 10 (S): H 9.188 9.188 8.824 0.364 RESID 11 (Q): N 120.969 120.969 121.119 -0.150 RESID 11 (Q): HA 4.053 4.053 4.122 -0.069 RESID 11 (Q): CA 59.578 59.578 58.257 1.321 RESID 11 (Q): CB 27.914 27.914 28.503 -0.589 RESID 11 (Q): H 8.415 8.415 7.657 0.758 RESID 12 (Q): N 119.255 119.255 117.935 1.320 RESID 12 (Q): HA 3.833 3.833 4.125 -0.292 RESID 12 (Q): CA 59.436 59.436 57.553 1.883 RESID 12 (Q): CB 27.965 27.965 29.012 -1.047 RESID 12 (Q): H 7.799 7.799 7.465 0.334 RESID 13 (L): N 117.041 117.041 120.280 -3.239 RESID 13 (L): HA 3.616 3.616 3.755 -0.139 RESID 13 (L): CA 57.893 57.893 57.810 0.083 RESID 13 (L): CB 41.606 41.606 41.533 0.073 RESID 13 (L): H 8.299 8.299 8.751 -0.452 RESID 14 (Q): N 118.025 118.025 116.901 1.124 RESID 14 (Q): HA 3.992 3.992 4.017 -0.025 RESID 14 (Q): CA 59.157 59.157 58.419 0.738 RESID 14 (Q): CB 28.507 28.507 28.084 0.423 RESID 14 (Q): H 8.160 8.160 7.761 0.399 RESID 15 (E): N 119.789 119.789 121.631 -1.842 RESID 15 (E): HA 4.181 4.181 4.165 0.016 RESID 15 (E): CA 58.538 58.538 58.405 0.133 RESID 15 (E): CB 29.450 29.450 29.370 0.080 RESID 15 (E): H 7.582 7.582 7.637 -0.055 RESID 16 (L): N 123.483 123.483 120.036 3.447 RESID 16 (L): HA 3.513 3.513 3.840 -0.327 RESID 16 (L): CA 58.570 58.570 57.925 0.645 RESID 16 (L): CB 37.866 37.866 41.103 -3.237 RESID 16 (L): H 8.313 8.313 7.437 0.876 RESID 17 (E): N 119.146 119.146 118.297 0.849 RESID 17 (E): HA 4.405 4.405 4.102 0.303 RESID 17 (E): CA 58.930 58.930 59.625 -0.695 RESID 17 (E): H 8.257 8.257 8.677 -0.420 RESID 18 (A): N 120.611 120.611 121.980 -1.369 RESID 18 (A): HA 4.180 4.180 4.185 -0.005 RESID 18 (A): CA 55.184 55.184 54.822 0.362 RESID 18 (A): CB 18.014 18.014 18.146 -0.132 RESID 18 (A): H 7.954 7.954 7.770 0.184 RESID 19 (T): N 113.517 113.517 115.688 -2.171 RESID 19 (T): HA 4.103 4.103 4.085 0.018 RESID 19 (T): CA 66.956 66.956 66.469 0.487 RESID 19 (T): CB 68.338 68.338 69.076 -0.738 RESID 19 (T): H 7.940 7.940 7.484 0.456 RESID 20 (F): N 125.431 125.431 121.855 3.576 RESID 20 (F): HA 4.373 4.373 4.792 -0.419 RESID 20 (F): CA 61.742 61.742 60.876 0.866 RESID 20 (F): H 8.839 8.839 8.424 0.415 RESID 21 (Q): N 112.304 112.304 115.945 -3.641 RESID 21 (Q): HA 3.806 3.806 4.265 -0.459 RESID 21 (Q): CA 57.406 57.406 57.516 -0.110 RESID 21 (Q): CB 28.151 28.151 28.933 -0.782 RESID 21 (Q): H 7.921 7.921 8.281 -0.360 RESID 22 (R): N 116.707 116.707 116.204 0.503 RESID 22 (R): HA 4.364 4.364 4.492 -0.128 RESID 22 (R): CA 57.145 57.145 56.280 0.865 RESID 22 (R): CB 31.565 31.565 32.491 -0.926 RESID 22 (R): H 7.408 7.408 7.891 -0.483 RESID 23 (N): N 119.274 119.274 118.896 0.378 RESID 23 (N): HA 4.483 4.483 4.823 -0.340 RESID 23 (N): CA 52.834 52.834 52.705 0.130 RESID 23 (N): CB 38.563 38.563 39.936 -1.373 RESID 23 (N): H 8.251 8.251 8.328 -0.077 RESID 24 (R): N 121.408 121.408 122.094 -0.686 RESID 24 (R): HA 3.800 3.800 3.632 0.168 RESID 24 (R): CA 57.646 57.646 56.952 0.694 RESID 24 (R): CB 31.003 31.003 29.832 1.171 RESID 24 (R): H 8.400 8.400 8.550 -0.150 RESID 25 (Y): N 113.992 113.992 118.084 -4.092 RESID 25 (Y): HA 4.658 4.658 4.769 -0.111 RESID 25 (Y): CA 55.691 55.691 55.081 0.611 RESID 25 (Y): CB 39.135 39.135 37.758 1.377 RESID 25 (Y): H 7.734 7.734 7.972 -0.238 RESID 26 (P): HA 4.411 4.411 4.285 0.126 RESID 26 (P): CA 62.665 62.665 62.578 0.087 RESID 26 (P): CB 31.053 31.053 31.817 -0.764 RESID 27 (D): N 124.189 124.189 123.298 0.891 RESID 27 (D): HA 4.494 4.494 4.555 -0.061 RESID 27 (D): CA 52.530 52.530 53.448 -0.918 RESID 27 (D): CB 40.573 40.573 42.791 -2.218 RESID 27 (D): H 8.467 8.467 8.387 0.080 RESID 28 (M): N 119.367 119.367 117.010 2.357 RESID 28 (M): HA 3.861 3.861 4.069 -0.208 RESID 28 (M): CA 60.361 60.361 58.516 1.845 RESID 28 (M): CB 32.022 32.022 32.255 -0.233 RESID 28 (M): H 8.687 8.687 8.465 0.222 RESID 29 (S): N 113.279 113.279 113.968 -0.689 RESID 29 (S): HA 4.245 4.245 4.496 -0.251 RESID 29 (S): CA 61.815 61.815 60.320 1.495 RESID 29 (S): CB 62.447 62.447 63.297 -0.850 RESID 29 (S): H 8.387 8.387 8.613 -0.226 RESID 30 (T): N 120.829 120.829 119.729 1.100 RESID 30 (T): HA 4.004 4.004 4.324 -0.320 RESID 30 (T): CA 66.957 66.957 65.830 1.127 RESID 30 (T): CB 67.626 67.626 68.825 -1.199 RESID 30 (T): H 8.406 8.406 7.785 0.621 RESID 31 (R): N 120.944 120.944 120.872 0.072 RESID 31 (R): HA 3.870 3.870 3.951 -0.081 RESID 31 (R): CA 61.158 61.158 59.873 1.285 RESID 31 (R): CB 32.455 32.455 30.136 2.319 RESID 31 (R): H 8.955 8.955 8.668 0.287 RESID 32 (E): N 118.711 118.711 118.858 -0.147 RESID 32 (E): HA 3.993 3.993 4.000 -0.007 RESID 32 (E): CA 59.831 59.831 59.030 0.801 RESID 32 (E): CB 29.233 29.233 29.030 0.203 RESID 32 (E): H 8.608 8.608 8.009 0.599 RESID 33 (E): N 121.133 121.133 120.478 0.655 RESID 33 (E): HA 3.997 3.997 3.586 0.411 RESID 33 (E): CA 59.692 59.692 58.623 1.069 RESID 33 (E): CB 29.352 29.352 29.299 0.053 RESID 33 (E): H 7.639 7.639 7.288 0.351 RESID 34 (I): N 119.761 119.761 119.661 0.100 RESID 34 (I): HA 3.631 3.631 3.575 0.056 RESID 34 (I): CA 64.728 64.728 65.466 -0.738 RESID 34 (I): CB 38.531 38.531 37.678 0.853 RESID 34 (I): H 8.415 8.415 8.083 0.332 RESID 35 (A): N 124.272 124.272 121.159 3.113 RESID 35 (A): HA 3.681 3.681 4.233 -0.552 RESID 35 (A): CA 55.709 55.709 54.339 1.370 RESID 35 (A): CB 16.951 16.951 18.478 -1.527 RESID 35 (A): H 8.551 8.551 7.642 0.909 RESID 36 (V): N 118.330 118.330 118.586 -0.256 RESID 36 (V): HA 3.818 3.818 3.748 0.070 RESID 36 (V): CA 66.484 66.484 66.036 0.448 RESID 36 (V): CB 31.585 31.585 31.394 0.191 RESID 36 (V): H 7.791 7.791 7.218 0.573 RESID 37 (W): N 120.237 120.237 120.567 -0.330 RESID 37 (W): HA 4.631 4.631 4.407 0.224 RESID 37 (W): CA 59.100 59.100 58.437 0.663 RESID 37 (W): CB 29.815 29.815 29.565 0.250 RESID 37 (W): H 8.109 8.109 7.774 0.335 RESID 38 (T): N 104.809 104.809 107.461 -2.652 RESID 38 (T): HA 4.374 4.374 4.332 0.042 RESID 38 (T): CA 61.723 61.723 62.217 -0.494 RESID 38 (T): CB 71.088 71.088 69.385 1.703 RESID 38 (T): H 8.011 8.011 8.075 -0.064 RESID 39 (N): N 118.978 118.978 118.434 0.544 RESID 39 (N): HA 4.534 4.534 4.418 0.116 RESID 39 (N): CA 54.907 54.907 54.545 0.362 RESID 39 (N): CB 37.285 37.285 37.012 0.273 RESID 39 (N): H 7.925 7.925 8.075 -0.150 RESID 40 (L): N 120.124 120.124 117.459 2.665 RESID 40 (L): HA 5.045 5.045 4.620 0.425 RESID 40 (L): CA 53.068 53.068 54.398 -1.331 RESID 40 (L): CB 47.111 47.111 43.928 3.183 RESID 40 (L): H 8.635 8.635 7.730 0.905 RESID 41 (T): N 106.690 106.690 108.136 -1.446 RESID 41 (T): HA 4.715 4.715 4.626 0.089 RESID 41 (T): CA 59.511 59.511 59.873 -0.362 RESID 41 (T): CB 71.419 71.419 71.172 0.247 RESID 41 (T): H 7.081 7.081 7.967 -0.886 RESID 42 (E): N 124.087 124.087 123.825 0.262 RESID 42 (E): HA 3.630 3.630 3.923 -0.293 RESID 42 (E): CA 61.533 61.533 60.154 1.379 RESID 42 (E): CB 28.416 28.416 29.555 -1.139 RESID 42 (E): H 9.452 9.452 8.960 0.492 RESID 43 (A): N 119.687 119.687 120.506 -0.819 RESID 43 (A): HA 4.010 4.010 4.254 -0.244 RESID 43 (A): CA 55.619 55.619 54.760 0.859 RESID 43 (A): CB 18.599 18.599 18.166 0.433 RESID 43 (A): H 8.467 8.467 8.564 -0.097 RESID 44 (R): N 116.856 116.856 118.955 -2.099 RESID 44 (R): HA 4.313 4.313 4.243 0.070 RESID 44 (R): CA 59.034 59.034 58.022 1.012 RESID 44 (R): CB 31.485 31.485 29.529 1.956 RESID 44 (R): H 7.657 7.657 7.921 -0.264 RESID 45 (V): N 120.046 120.046 120.665 -0.619 RESID 45 (V): HA 3.764 3.764 3.775 -0.011 RESID 45 (V): CA 67.308 67.308 66.493 0.815 RESID 45 (V): CB 32.535 32.535 31.319 1.216 RESID 45 (V): H 8.008 8.008 7.770 0.238 RESID 46 (R): N 121.544 121.544 120.872 0.672 RESID 46 (R): HA 3.934 3.934 4.077 -0.143 RESID 46 (R): CA 60.608 60.608 60.126 0.482 RESID 46 (R): CB 30.569 30.569 30.500 0.069 RESID 46 (R): H 9.432 9.432 8.292 1.140 RESID 47 (V): N 120.747 120.747 116.254 4.493 RESID 47 (V): HA 3.642 3.642 3.998 -0.356 RESID 47 (V): CA 67.087 67.087 65.390 1.697 RESID 47 (V): CB 32.467 32.467 31.261 1.206 RESID 47 (V): H 8.103 8.103 8.298 -0.195 RESID 48 (W): N 122.857 122.857 123.410 -0.553 RESID 48 (W): HA 4.883 4.883 4.175 0.708 RESID 48 (W): H 8.430 8.430 7.927 0.503 RESID 49 (F): N 118.314 118.314 118.308 0.006 RESID 49 (F): HA 3.715 3.715 4.117 -0.402 RESID 49 (F): CA 63.608 63.608 62.795 0.813 RESID 49 (F): CB 39.456 39.456 39.341 0.115 RESID 49 (F): H 9.045 9.045 8.858 0.187 RESID 50 (K): N 121.307 121.307 119.625 1.682 RESID 50 (K): HA 3.942 3.942 3.931 0.011 RESID 50 (K): CA 60.667 60.667 60.418 0.249 RESID 50 (K): CB 33.213 33.213 32.045 1.168 RESID 50 (K): H 7.915 7.915 8.700 -0.785 RESID 51 (N): N 119.377 119.377 118.693 0.684 RESID 51 (N): HA 4.506 4.506 4.541 -0.035 RESID 51 (N): CA 56.168 56.168 55.593 0.575 RESID 51 (N): CB 38.233 38.233 38.125 0.108 RESID 51 (N): H 8.669 8.669 7.851 0.818 RESID 52 (R): N 125.530 125.530 121.365 4.165 RESID 52 (R): HA 3.682 3.682 3.626 0.056 RESID 52 (R): CB 27.575 27.575 29.246 -1.671 RESID 52 (R): H 8.851 8.851 8.066 0.785 RESID 53 (R): N 120.194 120.194 118.977 1.217 RESID 53 (R): HA 4.299 4.299 4.253 0.046 RESID 53 (R): CA 61.263 61.263 59.045 2.218 RESID 53 (R): CB 31.479 31.479 30.471 1.008 RESID 53 (R): H 8.620 8.620 8.047 0.573 RESID 54 (A): N 121.998 121.998 121.688 0.310 RESID 54 (A): HA 4.340 4.340 4.286 0.054 RESID 54 (A): CA 55.635 55.635 54.277 1.358 RESID 54 (A): CB 17.490 17.490 18.176 -0.686 RESID 54 (A): H 7.386 7.386 8.492 -1.106 RESID 55 (K): N 120.111 120.111 120.338 -0.227 RESID 55 (K): HA 4.066 4.066 4.000 0.066 RESID 55 (K): CA 59.624 59.624 59.465 0.159 RESID 55 (K): H 7.716 7.716 7.813 -0.097 RESID 56 (W): N 121.249 121.249 119.639 1.610 RESID 56 (W): HA 4.571 4.571 4.371 0.200 RESID 56 (W): CA 60.423 60.423 60.350 0.073 RESID 56 (W): CB 29.651 29.651 29.118 0.533 RESID 56 (W): H 8.362 8.362 7.777 0.585 RESID 57 (R): N 117.543 117.543 116.773 0.770 RESID 57 (R): HA 3.878 3.878 4.207 -0.329 RESID 57 (R): CA 59.707 59.707 56.991 2.716 RESID 57 (R): CB 31.292 31.292 29.928 1.364 RESID 57 (R): H 8.464 8.464 7.677 0.787 RESID 58 (K): N 118.252 118.252 119.321 -1.069 RESID 58 (K): HA 4.208 4.208 4.240 -0.032 RESID 58 (K): CA 58.299 58.299 58.387 -0.088 RESID 58 (K): CB 33.132 33.132 32.894 0.238 RESID 58 (K): H 7.770 7.770 8.312 -0.542 RESID 59 (R): N 116.854 116.854 117.910 -1.056 RESID 59 (R): HA 4.403 4.403 4.352 0.051 RESID 59 (R): CA 56.217 56.217 57.524 -1.307 RESID 59 (R): CB 31.201 31.201 31.526 -0.325 RESID 59 (R): H 7.978 7.978 8.362 -0.384 RESID 60 (E): N 119.450 119.450 117.322 2.128 RESID 60 (E): HA 3.983 3.983 4.391 -0.408 RESID 60 (E): CA 56.923 56.923 55.979 0.944 RESID 60 (E): CB 30.001 30.001 30.919 -0.918 RESID 60 (E): H 8.078 8.078 7.894 0.184 RESID 61 (E): N 120.134 120.134 118.739 1.395 RESID 61 (E): HA 3.774 3.774 3.939 -0.165 RESID 61 (E): CA 57.450 57.450 59.265 -1.815 RESID 61 (E): CB 29.897 29.897 29.180 0.717 RESID 61 (E): H 7.889 7.889 8.205 -0.316 RESID 62 (F): N 118.794 118.794 109.815 8.979 RESID 62 (F): HA 4.578 4.578 4.290 0.288 RESID 62 (F): CA 56.961 56.961 56.494 0.467 RESID 62 (F): CB 39.297 39.297 40.234 -0.937 RESID 62 (F): H 7.731 7.731 7.447 0.284 RESID 63 (I): N 123.529 123.529 124.362 -0.833 RESID 63 (I): HA 4.130 4.130 4.374 -0.244 RESID 63 (I): CA 60.934 60.934 62.787 -1.853 RESID 63 (I): CB 38.543 38.543 38.146 0.397 RESID 63 (I): H 7.802 7.802 7.607 0.195 RESID 64 (V): N 125.799 125.799 125.734 0.065 RESID 64 (V): HA 4.197 4.197 4.356 -0.159 RESID 64 (V): CA 62.225 62.225 60.805 1.420 RESID 64 (V): CB 32.811 32.811 35.395 -2.584 RESID 64 (V): H 8.292 8.292 8.312 -0.020 RESID 65 (T): N 118.825 118.825 116.892 1.933 RESID 65 (T): HA 4.440 4.440 4.453 -0.013 RESID 65 (T): CA 61.236 61.236 62.817 -1.581 RESID 65 (T): CB 70.114 70.114 69.157 0.957 RESID 65 (T): H 8.353 8.353 8.193 0.160 N HA C CA CB H RESID 3 (R): 4.431 -0.411 ----- 1.050 ----- 0.706 RESID 4 (Q): 2.393 -0.513 ----- 0.550 -2.584 -0.064 RESID 5 (R): 4.165 -0.513 ----- ----- ----- 0.047 RESID 6 (T): 9.700 -0.289 ----- 2.384 -0.132 0.012 RESID 7 (H): 3.167 0.096 ----- ----- -0.954 0.590 RESID 8 (F): 4.715 0.211 ----- ----- 2.036 0.713 RESID 9 (T): -2.454 0.030 ----- -0.326 ----- 1.174 RESID 10 (S): -0.856 0.003 ----- 0.706 -0.641 0.364 RESID 11 (Q): -0.150 -0.069 ----- 1.321 -0.589 0.758 RESID 12 (Q): 1.320 -0.292 ----- 1.883 -1.047 0.334 RESID 13 (L): -3.239 -0.139 ----- 0.083 0.073 -0.452 RESID 14 (Q): 1.124 -0.025 ----- 0.738 0.423 0.399 RESID 15 (E): -1.842 0.016 ----- 0.133 0.080 -0.055 RESID 16 (L): 3.447 -0.327 ----- 0.645 -3.237 0.876 RESID 17 (E): 0.849 0.303 ----- -0.695 ----- -0.420 RESID 18 (A): -1.369 -0.005 ----- 0.362 -0.132 0.184 RESID 19 (T): -2.171 0.018 ----- 0.487 -0.738 0.456 RESID 20 (F): 3.576 -0.419 ----- 0.866 ----- 0.415 RESID 21 (Q): -3.641 -0.459 ----- -0.110 -0.782 -0.360 RESID 22 (R): 0.503 -0.128 ----- 0.865 -0.926 -0.483 RESID 23 (N): 0.378 -0.340 ----- 0.130 -1.373 -0.077 RESID 24 (R): -0.686 0.168 ----- 0.694 1.171 -0.150 RESID 25 (Y): -4.092 -0.111 ----- 0.611 1.377 -0.238 RESID 26 (P): ----- 0.126 ----- 0.087 -0.764 ----- RESID 27 (D): 0.891 -0.061 ----- -0.918 -2.218 0.080 RESID 28 (M): 2.357 -0.208 ----- 1.845 -0.233 0.222 RESID 29 (S): -0.689 -0.251 ----- 1.495 -0.850 -0.226 RESID 30 (T): 1.100 -0.320 ----- 1.127 -1.199 0.621 RESID 31 (R): 0.072 -0.081 ----- 1.285 2.319 0.287 RESID 32 (E): -0.147 -0.007 ----- 0.801 0.203 0.599 RESID 33 (E): 0.655 0.411 ----- 1.069 0.053 0.351 RESID 34 (I): 0.100 0.056 ----- -0.738 0.853 0.332 RESID 35 (A): 3.113 -0.552 ----- 1.370 -1.527 0.909 RESID 36 (V): -0.256 0.070 ----- 0.448 0.191 0.573 RESID 37 (W): -0.330 0.224 ----- 0.663 0.250 0.335 RESID 38 (T): -2.652 0.042 ----- -0.494 1.703 -0.064 RESID 39 (N): 0.544 0.116 ----- 0.362 0.273 -0.150 RESID 40 (L): 2.665 0.425 ----- -1.331 3.183 0.905 RESID 41 (T): -1.446 0.089 ----- -0.362 0.247 -0.886 RESID 42 (E): 0.262 -0.293 ----- 1.379 -1.139 0.492 RESID 43 (A): -0.819 -0.244 ----- 0.859 0.433 -0.097 RESID 44 (R): -2.099 0.070 ----- 1.012 1.956 -0.264 RESID 45 (V): -0.619 -0.011 ----- 0.815 1.216 0.238 RESID 46 (R): 0.672 -0.143 ----- 0.482 0.069 1.140 RESID 47 (V): 4.493 -0.356 ----- 1.697 1.206 -0.195 RESID 48 (W): -0.553 0.708 ----- ----- ----- 0.503 RESID 49 (F): 0.006 -0.402 ----- 0.813 0.115 0.187 RESID 50 (K): 1.682 0.011 ----- 0.249 1.168 -0.785 RESID 51 (N): 0.684 -0.035 ----- 0.575 0.108 0.818 RESID 52 (R): 4.165 0.056 ----- ----- -1.671 0.785 RESID 53 (R): 1.217 0.046 ----- 2.218 1.008 0.573 RESID 54 (A): 0.310 0.054 ----- 1.358 -0.686 -1.106 RESID 55 (K): -0.227 0.066 ----- 0.159 ----- -0.097 RESID 56 (W): 1.610 0.200 ----- 0.073 0.533 0.585 RESID 57 (R): 0.770 -0.329 ----- 2.716 1.364 0.787 RESID 58 (K): -1.069 -0.032 ----- -0.088 0.238 -0.542 RESID 59 (R): -1.056 0.051 ----- -1.307 -0.325 -0.384 RESID 60 (E): 2.128 -0.408 ----- 0.944 -0.918 0.184 RESID 61 (E): 1.395 -0.165 ----- -1.815 0.717 -0.316 RESID 62 (F): 8.979 0.288 ----- 0.467 -0.937 0.284 RESID 63 (I): -0.833 -0.244 ----- -1.853 0.397 0.195 RESID 64 (V): 0.065 -0.159 ----- 1.420 -2.584 -0.020 RESID 65 (T): 1.933 -0.013 ----- -1.581 0.957 0.160 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 63 Average Difference: -0.821 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 64 Average Difference: 0.073 +/- 0.249 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: 1.095 ppm Count: 59 Average Difference: -0.512 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 56 Average Difference: 0.040 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 63 Average Difference: -0.194 +/- 0.489 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 120.123 3.732 RESID 2 (R): HA 4.475 4.475 4.771 -0.296 RESID 2 (R): CA 55.904 55.904 55.088 0.816 RESID 2 (R): H 8.472 8.472 7.904 0.568 RESID 3 (R): N 125.147 125.147 122.381 2.766 RESID 3 (R): HA 4.284 4.284 4.637 -0.353 RESID 3 (R): CA 56.385 56.385 55.506 0.879 RESID 3 (R): H 9.078 9.078 8.506 0.572 RESID 4 (Q): N 122.134 122.134 121.706 0.428 RESID 4 (Q): HA 4.301 4.301 4.107 0.194 RESID 4 (Q): CA 55.571 55.571 56.810 -1.239 RESID 4 (Q): CB 29.550 29.550 28.845 0.705 RESID 4 (Q): H 8.475 8.475 8.355 0.120 RESID 5 (R): N 124.132 124.132 118.955 5.177 RESID 5 (R): HA 4.285 4.285 4.075 0.210 RESID 5 (R): H 8.631 8.631 8.195 0.436 RESID 6 (T): N 125.523 125.523 116.546 8.977 RESID 6 (T): HA 3.831 3.831 3.736 0.095 RESID 6 (T): CA 64.978 64.978 63.104 1.874 RESID 6 (T): CB 69.109 69.109 69.082 0.027 RESID 6 (T): H 8.036 8.036 8.072 -0.036 RESID 7 (H): N 125.571 125.571 124.289 1.282 RESID 7 (H): HA 4.761 4.761 4.494 0.267 RESID 7 (H): CB 28.769 28.769 29.769 -1.000 RESID 7 (H): H 8.690 8.690 7.222 1.468 RESID 8 (F): N 126.330 126.330 120.554 5.776 RESID 8 (F): HA 4.834 4.834 5.307 -0.473 RESID 8 (F): CB 40.533 40.533 42.203 -1.669 RESID 8 (F): H 8.703 8.703 7.700 1.003 RESID 9 (T): N 113.642 113.642 112.989 0.653 RESID 9 (T): HA 4.542 4.542 4.730 -0.188 RESID 9 (T): CA 60.379 60.379 60.436 -0.057 RESID 9 (T): H 9.165 9.165 8.540 0.625 RESID 10 (S): N 116.602 116.602 117.660 -1.058 RESID 10 (S): HA 4.187 4.187 3.998 0.189 RESID 10 (S): CA 61.887 61.887 61.823 0.064 RESID 10 (S): CB 62.286 62.286 62.837 -0.551 RESID 10 (S): H 9.188 9.188 8.842 0.346 RESID 11 (Q): N 120.969 120.969 119.720 1.249 RESID 11 (Q): HA 4.053 4.053 4.104 -0.051 RESID 11 (Q): CA 59.578 59.578 58.240 1.338 RESID 11 (Q): CB 27.914 27.914 28.106 -0.192 RESID 11 (Q): H 8.415 8.415 8.625 -0.210 RESID 12 (Q): N 119.255 119.255 117.952 1.303 RESID 12 (Q): HA 3.833 3.833 4.099 -0.266 RESID 12 (Q): CA 59.436 59.436 58.234 1.202 RESID 12 (Q): CB 27.965 27.965 29.198 -1.233 RESID 12 (Q): H 7.799 7.799 7.490 0.309 RESID 13 (L): N 117.041 117.041 120.686 -3.645 RESID 13 (L): HA 3.616 3.616 3.645 -0.029 RESID 13 (L): CA 57.893 57.893 57.167 0.726 RESID 13 (L): CB 41.606 41.606 41.444 0.161 RESID 13 (L): H 8.299 8.299 8.291 0.008 RESID 14 (Q): N 118.025 118.025 119.464 -1.439 RESID 14 (Q): HA 3.992 3.992 3.901 0.091 RESID 14 (Q): CA 59.157 59.157 58.820 0.337 RESID 14 (Q): CB 28.507 28.507 28.092 0.415 RESID 14 (Q): H 8.160 8.160 8.476 -0.316 RESID 15 (E): N 119.789 119.789 118.135 1.654 RESID 15 (E): HA 4.181 4.181 4.248 -0.067 RESID 15 (E): CA 58.538 58.538 57.956 0.582 RESID 15 (E): CB 29.450 29.450 29.423 0.027 RESID 15 (E): H 7.582 7.582 7.744 -0.162 RESID 16 (L): N 123.483 123.483 120.473 3.010 RESID 16 (L): HA 3.513 3.513 3.845 -0.332 RESID 16 (L): CA 58.570 58.570 57.670 0.900 RESID 16 (L): CB 37.866 37.866 40.931 -3.065 RESID 16 (L): H 8.313 8.313 7.424 0.889 RESID 17 (E): N 119.146 119.146 119.417 -0.271 RESID 17 (E): HA 4.405 4.405 4.163 0.242 RESID 17 (E): CA 58.930 58.930 59.658 -0.728 RESID 17 (E): H 8.257 8.257 8.336 -0.079 RESID 18 (A): N 120.611 120.611 121.796 -1.185 RESID 18 (A): HA 4.180 4.180 4.204 -0.024 RESID 18 (A): CA 55.184 55.184 54.817 0.367 RESID 18 (A): CB 18.014 18.014 18.230 -0.216 RESID 18 (A): H 7.954 7.954 7.700 0.254 RESID 19 (T): N 113.517 113.517 114.582 -1.065 RESID 19 (T): HA 4.103 4.103 4.262 -0.159 RESID 19 (T): CA 66.956 66.956 65.955 1.001 RESID 19 (T): CB 68.338 68.338 69.409 -1.071 RESID 19 (T): H 7.940 7.940 7.463 0.477 RESID 20 (F): N 125.431 125.431 123.324 2.107 RESID 20 (F): HA 4.373 4.373 4.803 -0.430 RESID 20 (F): CA 61.742 61.742 60.880 0.862 RESID 20 (F): H 8.839 8.839 8.910 -0.071 RESID 21 (Q): N 112.304 112.304 117.413 -5.109 RESID 21 (Q): HA 3.806 3.806 4.052 -0.246 RESID 21 (Q): CA 57.406 57.406 57.959 -0.553 RESID 21 (Q): CB 28.151 28.151 28.918 -0.767 RESID 21 (Q): H 7.921 7.921 8.316 -0.395 RESID 22 (R): N 116.707 116.707 115.890 0.817 RESID 22 (R): HA 4.364 4.364 4.501 -0.137 RESID 22 (R): CA 57.145 57.145 56.182 0.963 RESID 22 (R): CB 31.565 31.565 32.183 -0.618 RESID 22 (R): H 7.408 7.408 7.837 -0.429 RESID 23 (N): N 119.274 119.274 119.659 -0.385 RESID 23 (N): HA 4.483 4.483 4.859 -0.376 RESID 23 (N): CA 52.834 52.834 52.629 0.205 RESID 23 (N): CB 38.563 38.563 40.733 -2.170 RESID 23 (N): H 8.251 8.251 8.409 -0.158 RESID 24 (R): N 121.408 121.408 123.951 -2.543 RESID 24 (R): HA 3.800 3.800 4.412 -0.612 RESID 24 (R): CA 57.646 57.646 56.591 1.055 RESID 24 (R): CB 31.003 31.003 30.003 1.000 RESID 24 (R): H 8.400 8.400 8.329 0.071 RESID 25 (Y): N 113.992 113.992 120.207 -6.215 RESID 25 (Y): HA 4.658 4.658 4.786 -0.128 RESID 25 (Y): CA 55.691 55.691 54.900 0.791 RESID 25 (Y): CB 39.135 39.135 38.209 0.926 RESID 25 (Y): H 7.734 7.734 7.847 -0.113 RESID 26 (P): HA 4.411 4.411 4.373 0.038 RESID 26 (P): CA 62.665 62.665 62.563 0.102 RESID 26 (P): CB 31.053 31.053 32.054 -1.001 RESID 27 (D): N 124.189 124.189 124.516 -0.327 RESID 27 (D): HA 4.494 4.494 4.487 0.007 RESID 27 (D): CA 52.530 52.530 54.118 -1.588 RESID 27 (D): CB 40.573 40.573 42.880 -2.307 RESID 27 (D): H 8.467 8.467 8.606 -0.139 RESID 28 (M): N 119.367 119.367 123.581 -4.214 RESID 28 (M): HA 3.861 3.861 4.008 -0.147 RESID 28 (M): CA 60.361 60.361 58.319 2.042 RESID 28 (M): CB 32.022 32.022 32.468 -0.446 RESID 28 (M): H 8.687 8.687 8.520 0.167 RESID 29 (S): N 113.279 113.279 115.164 -1.885 RESID 29 (S): HA 4.245 4.245 4.196 0.049 RESID 29 (S): CA 61.815 61.815 61.024 0.791 RESID 29 (S): CB 62.447 62.447 63.005 -0.558 RESID 29 (S): H 8.387 8.387 8.674 -0.287 RESID 30 (T): N 120.829 120.829 119.430 1.399 RESID 30 (T): HA 4.004 4.004 4.098 -0.094 RESID 30 (T): CA 66.957 66.957 66.461 0.496 RESID 30 (T): CB 67.626 67.626 68.751 -1.125 RESID 30 (T): H 8.406 8.406 7.724 0.682 RESID 31 (R): N 120.944 120.944 121.239 -0.295 RESID 31 (R): HA 3.870 3.870 3.936 -0.066 RESID 31 (R): CA 61.158 61.158 59.908 1.250 RESID 31 (R): CB 32.455 32.455 30.210 2.245 RESID 31 (R): H 8.955 8.955 8.393 0.562 RESID 32 (E): N 118.711 118.711 119.169 -0.458 RESID 32 (E): HA 3.993 3.993 4.016 -0.023 RESID 32 (E): CA 59.831 59.831 59.000 0.831 RESID 32 (E): CB 29.233 29.233 28.912 0.321 RESID 32 (E): H 8.608 8.608 8.381 0.227 RESID 33 (E): N 121.133 121.133 120.260 0.873 RESID 33 (E): HA 3.997 3.997 3.542 0.455 RESID 33 (E): CA 59.692 59.692 58.620 1.072 RESID 33 (E): CB 29.352 29.352 29.330 0.022 RESID 33 (E): H 7.639 7.639 7.403 0.236 RESID 34 (I): N 119.761 119.761 119.644 0.117 RESID 34 (I): HA 3.631 3.631 3.474 0.157 RESID 34 (I): CA 64.728 64.728 65.268 -0.540 RESID 34 (I): CB 38.531 38.531 37.714 0.817 RESID 34 (I): H 8.415 8.415 8.070 0.345 RESID 35 (A): N 124.272 124.272 121.291 2.981 RESID 35 (A): HA 3.681 3.681 4.236 -0.555 RESID 35 (A): CA 55.709 55.709 54.206 1.503 RESID 35 (A): CB 16.951 16.951 18.430 -1.479 RESID 35 (A): H 8.551 8.551 7.792 0.759 RESID 36 (V): N 118.330 118.330 118.583 -0.253 RESID 36 (V): HA 3.818 3.818 3.757 0.061 RESID 36 (V): CA 66.484 66.484 66.461 0.023 RESID 36 (V): CB 31.585 31.585 31.370 0.215 RESID 36 (V): H 7.791 7.791 7.139 0.652 RESID 37 (W): N 120.237 120.237 120.180 0.057 RESID 37 (W): HA 4.631 4.631 4.434 0.197 RESID 37 (W): CA 59.100 59.100 58.808 0.292 RESID 37 (W): CB 29.815 29.815 29.680 0.135 RESID 37 (W): H 8.109 8.109 7.400 0.709 RESID 38 (T): N 104.809 104.809 106.834 -2.025 RESID 38 (T): HA 4.374 4.374 4.427 -0.053 RESID 38 (T): CA 61.723 61.723 61.630 0.093 RESID 38 (T): CB 71.088 71.088 69.764 1.323 RESID 38 (T): H 8.011 8.011 8.112 -0.101 RESID 39 (N): N 118.978 118.978 118.594 0.384 RESID 39 (N): HA 4.534 4.534 4.460 0.074 RESID 39 (N): CA 54.907 54.907 54.069 0.838 RESID 39 (N): CB 37.285 37.285 37.740 -0.456 RESID 39 (N): H 7.925 7.925 8.021 -0.096 RESID 40 (L): N 120.124 120.124 118.868 1.256 RESID 40 (L): HA 5.045 5.045 4.807 0.238 RESID 40 (L): CA 53.068 53.068 54.188 -1.120 RESID 40 (L): CB 47.111 47.111 43.503 3.608 RESID 40 (L): H 8.635 8.635 7.909 0.726 RESID 41 (T): N 106.690 106.690 107.934 -1.244 RESID 41 (T): HA 4.715 4.715 4.547 0.168 RESID 41 (T): CA 59.511 59.511 59.681 -0.170 RESID 41 (T): CB 71.419 71.419 71.107 0.312 RESID 41 (T): H 7.081 7.081 7.864 -0.783 RESID 42 (E): N 124.087 124.087 121.351 2.736 RESID 42 (E): HA 3.630 3.630 3.907 -0.277 RESID 42 (E): CA 61.533 61.533 60.605 0.928 RESID 42 (E): CB 28.416 28.416 29.417 -1.001 RESID 42 (E): H 9.452 9.452 8.995 0.457 RESID 43 (A): N 119.687 119.687 121.886 -2.199 RESID 43 (A): HA 4.010 4.010 4.114 -0.104 RESID 43 (A): CA 55.619 55.619 55.089 0.530 RESID 43 (A): CB 18.599 18.599 18.186 0.412 RESID 43 (A): H 8.467 8.467 7.906 0.561 RESID 44 (R): N 116.856 116.856 118.334 -1.478 RESID 44 (R): HA 4.313 4.313 4.202 0.111 RESID 44 (R): CA 59.034 59.034 57.888 1.146 RESID 44 (R): CB 31.485 31.485 29.449 2.036 RESID 44 (R): H 7.657 7.657 7.657 0.000 RESID 45 (V): N 120.046 120.046 120.609 -0.563 RESID 45 (V): HA 3.764 3.764 3.852 -0.088 RESID 45 (V): CA 67.308 67.308 66.057 1.251 RESID 45 (V): CB 32.535 32.535 31.037 1.498 RESID 45 (V): H 8.008 8.008 8.054 -0.046 RESID 46 (R): N 121.544 121.544 120.762 0.782 RESID 46 (R): HA 3.934 3.934 4.057 -0.123 RESID 46 (R): CA 60.608 60.608 60.232 0.376 RESID 46 (R): CB 30.569 30.569 30.474 0.095 RESID 46 (R): H 9.432 9.432 8.331 1.101 RESID 47 (V): N 120.747 120.747 116.604 4.143 RESID 47 (V): HA 3.642 3.642 3.881 -0.239 RESID 47 (V): CA 67.087 67.087 65.860 1.227 RESID 47 (V): CB 32.467 32.467 31.191 1.276 RESID 47 (V): H 8.103 8.103 8.363 -0.260 RESID 48 (W): N 122.857 122.857 122.783 0.074 RESID 48 (W): HA 4.883 4.883 4.219 0.664 RESID 48 (W): H 8.430 8.430 7.848 0.582 RESID 49 (F): N 118.314 118.314 118.974 -0.660 RESID 49 (F): HA 3.715 3.715 3.976 -0.261 RESID 49 (F): CA 63.608 63.608 62.558 1.050 RESID 49 (F): CB 39.456 39.456 39.383 0.073 RESID 49 (F): H 9.045 9.045 8.355 0.690 RESID 50 (K): N 121.307 121.307 119.203 2.104 RESID 50 (K): HA 3.942 3.942 3.883 0.059 RESID 50 (K): CA 60.667 60.667 59.976 0.691 RESID 50 (K): CB 33.213 33.213 32.062 1.151 RESID 50 (K): H 7.915 7.915 8.366 -0.451 RESID 51 (N): N 119.377 119.377 118.360 1.017 RESID 51 (N): HA 4.506 4.506 4.421 0.085 RESID 51 (N): CA 56.168 56.168 55.454 0.714 RESID 51 (N): CB 38.233 38.233 37.775 0.458 RESID 51 (N): H 8.669 8.669 8.491 0.178 RESID 52 (R): N 125.530 125.530 120.037 5.493 RESID 52 (R): HA 3.682 3.682 3.693 -0.011 RESID 52 (R): CB 27.575 27.575 29.472 -1.897 RESID 52 (R): H 8.851 8.851 7.462 1.389 RESID 53 (R): N 120.194 120.194 117.628 2.566 RESID 53 (R): HA 4.299 4.299 4.139 0.160 RESID 53 (R): CA 61.263 61.263 58.399 2.864 RESID 53 (R): CB 31.479 31.479 29.596 1.883 RESID 53 (R): H 8.620 8.620 7.362 1.258 RESID 54 (A): N 121.998 121.998 122.330 -0.332 RESID 54 (A): HA 4.340 4.340 3.760 0.580 RESID 54 (A): CA 55.635 55.635 54.391 1.244 RESID 54 (A): CB 17.490 17.490 17.962 -0.472 RESID 54 (A): H 7.386 7.386 7.874 -0.488 RESID 55 (K): N 120.111 120.111 119.349 0.762 RESID 55 (K): HA 4.066 4.066 3.880 0.186 RESID 55 (K): CA 59.624 59.624 59.606 0.018 RESID 55 (K): H 7.716 7.716 8.051 -0.335 RESID 56 (W): N 121.249 121.249 118.163 3.086 RESID 56 (W): HA 4.571 4.571 4.373 0.198 RESID 56 (W): CA 60.423 60.423 59.982 0.441 RESID 56 (W): CB 29.651 29.651 28.459 1.192 RESID 56 (W): H 8.362 8.362 7.522 0.840 RESID 57 (R): N 117.543 117.543 120.507 -2.964 RESID 57 (R): HA 3.878 3.878 4.148 -0.270 RESID 57 (R): CA 59.707 59.707 59.017 0.691 RESID 57 (R): CB 31.292 31.292 29.343 1.949 RESID 57 (R): H 8.464 8.464 6.969 1.495 RESID 58 (K): N 118.252 118.252 119.560 -1.308 RESID 58 (K): HA 4.208 4.208 4.118 0.090 RESID 58 (K): CA 58.299 58.299 58.370 -0.071 RESID 58 (K): CB 33.132 33.132 31.932 1.200 RESID 58 (K): H 7.770 7.770 8.181 -0.411 RESID 59 (R): N 116.854 116.854 118.151 -1.297 RESID 59 (R): HA 4.403 4.403 4.311 0.092 RESID 59 (R): CA 56.217 56.217 57.965 -1.748 RESID 59 (R): CB 31.201 31.201 31.768 -0.567 RESID 59 (R): H 7.978 7.978 7.688 0.290 RESID 60 (E): N 119.450 119.450 115.734 3.716 RESID 60 (E): HA 3.983 3.983 4.477 -0.494 RESID 60 (E): CA 56.923 56.923 55.864 1.059 RESID 60 (E): CB 30.001 30.001 30.604 -0.603 RESID 60 (E): H 8.078 8.078 8.172 -0.094 RESID 61 (E): N 120.134 120.134 119.606 0.528 RESID 61 (E): HA 3.774 3.774 4.097 -0.323 RESID 61 (E): CA 57.450 57.450 59.749 -2.299 RESID 61 (E): CB 29.897 29.897 29.171 0.726 RESID 61 (E): H 7.889 7.889 8.343 -0.454 RESID 62 (F): N 118.794 118.794 110.276 8.518 RESID 62 (F): HA 4.578 4.578 5.195 -0.617 RESID 62 (F): CA 56.961 56.961 56.742 0.218 RESID 62 (F): CB 39.297 39.297 41.018 -1.721 RESID 62 (F): H 7.731 7.731 7.767 -0.036 RESID 63 (I): N 123.529 123.529 123.221 0.308 RESID 63 (I): HA 4.130 4.130 4.014 0.116 RESID 63 (I): CA 60.934 60.934 61.096 -0.162 RESID 63 (I): CB 38.543 38.543 37.066 1.478 RESID 63 (I): H 7.802 7.802 7.018 0.784 RESID 64 (V): N 125.799 125.799 130.241 -4.442 RESID 64 (V): HA 4.197 4.197 2.502 1.695 RESID 64 (V): CA 62.225 62.225 64.506 -2.281 RESID 64 (V): CB 32.811 32.811 31.098 1.713 RESID 64 (V): H 8.292 8.292 8.644 -0.352 RESID 65 (T): N 118.825 118.825 112.762 6.063 RESID 65 (T): HA 4.440 4.440 3.913 0.527 RESID 65 (T): CA 61.236 61.236 64.466 -3.230 RESID 65 (T): CB 70.114 70.114 68.288 1.826 RESID 65 (T): H 8.353 8.353 8.123 0.230 N HA C CA CB H RESID 3 (R): 2.766 -0.353 ----- 0.879 ----- 0.572 RESID 4 (Q): 0.428 0.194 ----- -1.239 0.705 0.120 RESID 5 (R): 5.177 0.210 ----- ----- ----- 0.436 RESID 6 (T): 8.977 0.095 ----- 1.874 0.027 -0.036 RESID 7 (H): 1.282 0.267 ----- ----- -1.000 1.468 RESID 8 (F): 5.776 -0.473 ----- ----- -1.669 1.003 RESID 9 (T): 0.653 -0.188 ----- -0.057 ----- 0.625 RESID 10 (S): -1.058 0.189 ----- 0.064 -0.551 0.346 RESID 11 (Q): 1.249 -0.051 ----- 1.338 -0.192 -0.210 RESID 12 (Q): 1.303 -0.266 ----- 1.202 -1.233 0.309 RESID 13 (L): -3.645 -0.029 ----- 0.726 0.161 0.008 RESID 14 (Q): -1.439 0.091 ----- 0.337 0.415 -0.316 RESID 15 (E): 1.654 -0.067 ----- 0.582 0.027 -0.162 RESID 16 (L): 3.010 -0.332 ----- 0.900 -3.065 0.889 RESID 17 (E): -0.271 0.242 ----- -0.728 ----- -0.079 RESID 18 (A): -1.185 -0.024 ----- 0.367 -0.216 0.254 RESID 19 (T): -1.065 -0.159 ----- 1.001 -1.071 0.477 RESID 20 (F): 2.107 -0.430 ----- 0.862 ----- -0.071 RESID 21 (Q): -5.109 -0.246 ----- -0.553 -0.767 -0.395 RESID 22 (R): 0.817 -0.137 ----- 0.963 -0.618 -0.429 RESID 23 (N): -0.385 -0.376 ----- 0.205 -2.170 -0.158 RESID 24 (R): -2.543 -0.612 ----- 1.055 1.000 0.071 RESID 25 (Y): -6.215 -0.128 ----- 0.791 0.926 -0.113 RESID 26 (P): ----- 0.038 ----- 0.102 -1.001 ----- RESID 27 (D): -0.327 0.007 ----- -1.588 -2.307 -0.139 RESID 28 (M): -4.214 -0.147 ----- 2.042 -0.446 0.167 RESID 29 (S): -1.885 0.049 ----- 0.791 -0.558 -0.287 RESID 30 (T): 1.399 -0.094 ----- 0.496 -1.125 0.682 RESID 31 (R): -0.295 -0.066 ----- 1.250 2.245 0.562 RESID 32 (E): -0.458 -0.023 ----- 0.831 0.321 0.227 RESID 33 (E): 0.873 0.455 ----- 1.072 0.022 0.236 RESID 34 (I): 0.117 0.157 ----- -0.540 0.817 0.345 RESID 35 (A): 2.981 -0.555 ----- 1.503 -1.479 0.759 RESID 36 (V): -0.253 0.061 ----- 0.023 0.215 0.652 RESID 37 (W): 0.057 0.197 ----- 0.292 0.135 0.709 RESID 38 (T): -2.025 -0.053 ----- 0.093 1.323 -0.101 RESID 39 (N): 0.384 0.074 ----- 0.838 -0.456 -0.096 RESID 40 (L): 1.256 0.238 ----- -1.120 3.608 0.726 RESID 41 (T): -1.244 0.168 ----- -0.170 0.312 -0.783 RESID 42 (E): 2.736 -0.277 ----- 0.928 -1.001 0.457 RESID 43 (A): -2.199 -0.104 ----- 0.530 0.412 0.561 RESID 44 (R): -1.478 0.111 ----- 1.146 2.036 0.000 RESID 45 (V): -0.563 -0.088 ----- 1.251 1.498 -0.046 RESID 46 (R): 0.782 -0.123 ----- 0.376 0.095 1.101 RESID 47 (V): 4.143 -0.239 ----- 1.227 1.276 -0.260 RESID 48 (W): 0.074 0.664 ----- ----- ----- 0.582 RESID 49 (F): -0.660 -0.261 ----- 1.050 0.073 0.690 RESID 50 (K): 2.104 0.059 ----- 0.691 1.151 -0.451 RESID 51 (N): 1.017 0.085 ----- 0.714 0.458 0.178 RESID 52 (R): 5.493 -0.011 ----- ----- -1.897 1.389 RESID 53 (R): 2.566 0.160 ----- 2.864 1.883 1.258 RESID 54 (A): -0.332 0.580 ----- 1.244 -0.472 -0.488 RESID 55 (K): 0.762 0.186 ----- 0.018 ----- -0.335 RESID 56 (W): 3.086 0.198 ----- 0.441 1.192 0.840 RESID 57 (R): -2.964 -0.270 ----- 0.691 1.949 1.495 RESID 58 (K): -1.308 0.090 ----- -0.071 1.200 -0.411 RESID 59 (R): -1.297 0.092 ----- -1.748 -0.567 0.290 RESID 60 (E): 3.716 -0.494 ----- 1.059 -0.603 -0.094 RESID 61 (E): 0.528 -0.323 ----- -2.299 0.726 -0.454 RESID 62 (F): 8.518 -0.617 ----- 0.218 -1.721 -0.036 RESID 63 (I): 0.308 0.116 ----- -0.162 1.478 0.784 RESID 64 (V): -4.442 1.695 ----- -2.281 1.713 -0.352 RESID 65 (T): 6.063 0.527 ----- -3.230 1.826 0.230 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 63 Average Difference: -0.620 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 64 Average Difference: 0.010 +/- 0.347 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: 1.134 ppm Count: 59 Average Difference: -0.372 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 56 Average Difference: -0.090 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 63 Average Difference: -0.250 +/- 0.524 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 121.573 2.282 RESID 2 (R): HA 4.475 4.475 4.429 0.046 RESID 2 (R): CA 55.904 55.904 55.953 -0.049 RESID 2 (R): H 8.472 8.472 8.741 -0.269 RESID 3 (R): N 125.147 125.147 120.773 4.374 RESID 3 (R): HA 4.284 4.284 4.448 -0.164 RESID 3 (R): CA 56.385 56.385 56.419 -0.034 RESID 3 (R): H 9.078 9.078 8.207 0.871 RESID 4 (Q): N 122.134 122.134 120.882 1.252 RESID 4 (Q): HA 4.301 4.301 4.699 -0.398 RESID 4 (Q): CA 55.571 55.571 54.925 0.646 RESID 4 (Q): CB 29.550 29.550 31.760 -2.210 RESID 4 (Q): H 8.475 8.475 8.632 -0.157 RESID 5 (R): N 124.132 124.132 119.920 4.212 RESID 5 (R): HA 4.285 4.285 4.766 -0.481 RESID 5 (R): H 8.631 8.631 8.689 -0.058 RESID 6 (T): N 125.523 125.523 117.644 7.879 RESID 6 (T): HA 3.831 3.831 3.927 -0.096 RESID 6 (T): CA 64.978 64.978 64.052 0.926 RESID 6 (T): CB 69.109 69.109 69.112 -0.003 RESID 6 (T): H 8.036 8.036 8.475 -0.439 RESID 7 (H): N 125.571 125.571 123.946 1.625 RESID 7 (H): HA 4.761 4.761 4.517 0.244 RESID 7 (H): CB 28.769 28.769 30.095 -1.326 RESID 7 (H): H 8.690 8.690 7.774 0.916 RESID 8 (F): N 126.330 126.330 120.533 5.797 RESID 8 (F): HA 4.834 4.834 5.416 -0.582 RESID 8 (F): CB 40.533 40.533 41.384 -0.851 RESID 8 (F): H 8.703 8.703 7.720 0.983 RESID 9 (T): N 113.642 113.642 114.625 -0.983 RESID 9 (T): HA 4.542 4.542 4.847 -0.305 RESID 9 (T): CA 60.379 60.379 60.087 0.292 RESID 9 (T): H 9.165 9.165 9.315 -0.150 RESID 10 (S): N 116.602 116.602 117.867 -1.265 RESID 10 (S): HA 4.187 4.187 4.087 0.100 RESID 10 (S): CA 61.887 61.887 61.840 0.047 RESID 10 (S): CB 62.286 62.286 62.786 -0.500 RESID 10 (S): H 9.188 9.188 8.843 0.345 RESID 11 (Q): N 120.969 120.969 120.151 0.818 RESID 11 (Q): HA 4.053 4.053 4.087 -0.034 RESID 11 (Q): CA 59.578 59.578 58.459 1.119 RESID 11 (Q): CB 27.914 27.914 28.012 -0.098 RESID 11 (Q): H 8.415 8.415 8.708 -0.293 RESID 12 (Q): N 119.255 119.255 119.061 0.194 RESID 12 (Q): HA 3.833 3.833 3.993 -0.160 RESID 12 (Q): CA 59.436 59.436 58.513 0.923 RESID 12 (Q): CB 27.965 27.965 28.998 -1.033 RESID 12 (Q): H 7.799 7.799 7.540 0.259 RESID 13 (L): N 117.041 117.041 120.736 -3.695 RESID 13 (L): HA 3.616 3.616 3.538 0.078 RESID 13 (L): CA 57.893 57.893 57.781 0.112 RESID 13 (L): CB 41.606 41.606 41.458 0.148 RESID 13 (L): H 8.299 8.299 8.232 0.067 RESID 14 (Q): N 118.025 118.025 116.782 1.243 RESID 14 (Q): HA 3.992 3.992 4.020 -0.028 RESID 14 (Q): CA 59.157 59.157 58.558 0.599 RESID 14 (Q): CB 28.507 28.507 27.922 0.586 RESID 14 (Q): H 8.160 8.160 8.429 -0.269 RESID 15 (E): N 119.789 119.789 119.858 -0.069 RESID 15 (E): HA 4.181 4.181 4.287 -0.106 RESID 15 (E): CA 58.538 58.538 57.925 0.613 RESID 15 (E): CB 29.450 29.450 29.665 -0.215 RESID 15 (E): H 7.582 7.582 7.611 -0.029 RESID 16 (L): N 123.483 123.483 120.591 2.892 RESID 16 (L): HA 3.513 3.513 3.934 -0.421 RESID 16 (L): CA 58.570 58.570 58.354 0.216 RESID 16 (L): CB 37.866 37.866 41.026 -3.160 RESID 16 (L): H 8.313 8.313 7.443 0.870 RESID 17 (E): N 119.146 119.146 119.005 0.141 RESID 17 (E): HA 4.405 4.405 4.156 0.249 RESID 17 (E): CA 58.930 58.930 59.519 -0.589 RESID 17 (E): H 8.257 8.257 8.476 -0.219 RESID 18 (A): N 120.611 120.611 121.817 -1.206 RESID 18 (A): HA 4.180 4.180 4.242 -0.062 RESID 18 (A): CA 55.184 55.184 54.659 0.525 RESID 18 (A): CB 18.014 18.014 18.232 -0.218 RESID 18 (A): H 7.954 7.954 7.836 0.118 RESID 19 (T): N 113.517 113.517 115.422 -1.905 RESID 19 (T): HA 4.103 4.103 4.296 -0.193 RESID 19 (T): CA 66.956 66.956 65.773 1.183 RESID 19 (T): CB 68.338 68.338 69.544 -1.206 RESID 19 (T): H 7.940 7.940 7.556 0.384 RESID 20 (F): N 125.431 125.431 123.159 2.272 RESID 20 (F): HA 4.373 4.373 4.790 -0.417 RESID 20 (F): CA 61.742 61.742 60.727 1.014 RESID 20 (F): H 8.839 8.839 8.535 0.304 RESID 21 (Q): N 112.304 112.304 118.961 -6.657 RESID 21 (Q): HA 3.806 3.806 4.185 -0.379 RESID 21 (Q): CA 57.406 57.406 57.495 -0.089 RESID 21 (Q): CB 28.151 28.151 28.636 -0.485 RESID 21 (Q): H 7.921 7.921 8.415 -0.494 RESID 22 (R): N 116.707 116.707 116.734 -0.027 RESID 22 (R): HA 4.364 4.364 4.433 -0.069 RESID 22 (R): CA 57.145 57.145 56.021 1.124 RESID 22 (R): CB 31.565 31.565 32.384 -0.819 RESID 22 (R): H 7.408 7.408 7.912 -0.504 RESID 23 (N): N 119.274 119.274 119.058 0.216 RESID 23 (N): HA 4.483 4.483 4.854 -0.371 RESID 23 (N): CA 52.834 52.834 52.783 0.051 RESID 23 (N): CB 38.563 38.563 40.235 -1.672 RESID 23 (N): H 8.251 8.251 8.316 -0.065 RESID 24 (R): N 121.408 121.408 125.258 -3.850 RESID 24 (R): HA 3.800 3.800 3.751 0.049 RESID 24 (R): CA 57.646 57.646 57.582 0.064 RESID 24 (R): CB 31.003 31.003 30.399 0.604 RESID 24 (R): H 8.400 8.400 8.713 -0.313 RESID 25 (Y): N 113.992 113.992 117.443 -3.451 RESID 25 (Y): HA 4.658 4.658 4.907 -0.249 RESID 25 (Y): CA 55.691 55.691 55.309 0.382 RESID 25 (Y): CB 39.135 39.135 38.041 1.094 RESID 25 (Y): H 7.734 7.734 8.098 -0.364 RESID 26 (P): HA 4.411 4.411 4.353 0.058 RESID 26 (P): CA 62.665 62.665 62.853 -0.188 RESID 26 (P): CB 31.053 31.053 32.084 -1.031 RESID 27 (D): N 124.189 124.189 122.260 1.929 RESID 27 (D): HA 4.494 4.494 4.476 0.018 RESID 27 (D): CA 52.530 52.530 54.315 -1.784 RESID 27 (D): CB 40.573 40.573 42.773 -2.200 RESID 27 (D): H 8.467 8.467 8.482 -0.015 RESID 28 (M): N 119.367 119.367 123.480 -4.113 RESID 28 (M): HA 3.861 3.861 4.016 -0.155 RESID 28 (M): CA 60.361 60.361 58.659 1.702 RESID 28 (M): CB 32.022 32.022 32.395 -0.373 RESID 28 (M): H 8.687 8.687 8.448 0.239 RESID 29 (S): N 113.279 113.279 113.717 -0.438 RESID 29 (S): HA 4.245 4.245 4.292 -0.047 RESID 29 (S): CA 61.815 61.815 60.059 1.756 RESID 29 (S): CB 62.447 62.447 63.198 -0.751 RESID 29 (S): H 8.387 8.387 8.527 -0.140 RESID 30 (T): N 120.829 120.829 117.428 3.401 RESID 30 (T): HA 4.004 4.004 4.431 -0.427 RESID 30 (T): CA 66.957 66.957 65.283 1.674 RESID 30 (T): CB 67.626 67.626 69.482 -1.856 RESID 30 (T): H 8.406 8.406 7.634 0.772 RESID 31 (R): N 120.944 120.944 121.716 -0.772 RESID 31 (R): HA 3.870 3.870 3.834 0.036 RESID 31 (R): CA 61.158 61.158 59.907 1.252 RESID 31 (R): CB 32.455 32.455 30.118 2.337 RESID 31 (R): H 8.955 8.955 8.627 0.328 RESID 32 (E): N 118.711 118.711 117.231 1.480 RESID 32 (E): HA 3.993 3.993 4.084 -0.091 RESID 32 (E): CA 59.831 59.831 58.450 1.381 RESID 32 (E): CB 29.233 29.233 28.837 0.396 RESID 32 (E): H 8.608 8.608 7.755 0.853 RESID 33 (E): N 121.133 121.133 118.926 2.207 RESID 33 (E): HA 3.997 3.997 3.881 0.116 RESID 33 (E): CA 59.692 59.692 58.204 1.488 RESID 33 (E): CB 29.352 29.352 30.095 -0.743 RESID 33 (E): H 7.639 7.639 7.509 0.130 RESID 34 (I): N 119.761 119.761 120.969 -1.208 RESID 34 (I): HA 3.631 3.631 3.602 0.029 RESID 34 (I): CA 64.728 64.728 65.351 -0.623 RESID 34 (I): CB 38.531 38.531 37.606 0.925 RESID 34 (I): H 8.415 8.415 8.078 0.337 RESID 35 (A): N 124.272 124.272 121.680 2.592 RESID 35 (A): HA 3.681 3.681 4.109 -0.428 RESID 35 (A): CA 55.709 55.709 54.279 1.430 RESID 35 (A): CB 16.951 16.951 18.352 -1.401 RESID 35 (A): H 8.551 8.551 7.729 0.822 RESID 36 (V): N 118.330 118.330 118.157 0.173 RESID 36 (V): HA 3.818 3.818 3.574 0.244 RESID 36 (V): CA 66.484 66.484 66.519 -0.035 RESID 36 (V): CB 31.585 31.585 31.044 0.541 RESID 36 (V): H 7.791 7.791 7.311 0.480 RESID 37 (W): N 120.237 120.237 120.947 -0.710 RESID 37 (W): HA 4.631 4.631 4.338 0.293 RESID 37 (W): CA 59.100 59.100 59.283 -0.183 RESID 37 (W): CB 29.815 29.815 29.053 0.762 RESID 37 (W): H 8.109 8.109 6.588 1.521 RESID 38 (T): N 104.809 104.809 107.334 -2.525 RESID 38 (T): HA 4.374 4.374 4.292 0.082 RESID 38 (T): CA 61.723 61.723 61.950 -0.227 RESID 38 (T): CB 71.088 71.088 69.064 2.024 RESID 38 (T): H 8.011 8.011 7.649 0.362 RESID 39 (N): N 118.978 118.978 117.432 1.546 RESID 39 (N): HA 4.534 4.534 4.342 0.192 RESID 39 (N): CA 54.907 54.907 54.230 0.677 RESID 39 (N): CB 37.285 37.285 37.965 -0.680 RESID 39 (N): H 7.925 7.925 7.664 0.261 RESID 40 (L): N 120.124 120.124 118.977 1.147 RESID 40 (L): HA 5.045 5.045 4.453 0.592 RESID 40 (L): CA 53.068 53.068 54.811 -1.743 RESID 40 (L): CB 47.111 47.111 43.149 3.962 RESID 40 (L): H 8.635 8.635 7.618 1.017 RESID 41 (T): N 106.690 106.690 111.827 -5.137 RESID 41 (T): HA 4.715 4.715 4.535 0.180 RESID 41 (T): CA 59.511 59.511 59.833 -0.322 RESID 41 (T): CB 71.419 71.419 71.255 0.164 RESID 41 (T): H 7.081 7.081 7.924 -0.843 RESID 42 (E): N 124.087 124.087 126.092 -2.005 RESID 42 (E): HA 3.630 3.630 3.882 -0.252 RESID 42 (E): CA 61.533 61.533 60.508 1.025 RESID 42 (E): CB 28.416 28.416 29.631 -1.215 RESID 42 (E): H 9.452 9.452 8.977 0.475 RESID 43 (A): N 119.687 119.687 121.059 -1.372 RESID 43 (A): HA 4.010 4.010 4.161 -0.151 RESID 43 (A): CA 55.619 55.619 54.979 0.640 RESID 43 (A): CB 18.599 18.599 18.095 0.504 RESID 43 (A): H 8.467 8.467 8.525 -0.058 RESID 44 (R): N 116.856 116.856 118.386 -1.530 RESID 44 (R): HA 4.313 4.313 4.246 0.067 RESID 44 (R): CA 59.034 59.034 58.181 0.853 RESID 44 (R): CB 31.485 31.485 29.644 1.841 RESID 44 (R): H 7.657 7.657 7.955 -0.298 RESID 45 (V): N 120.046 120.046 120.748 -0.702 RESID 45 (V): HA 3.764 3.764 3.802 -0.038 RESID 45 (V): CA 67.308 67.308 66.705 0.603 RESID 45 (V): CB 32.535 32.535 31.284 1.251 RESID 45 (V): H 8.008 8.008 7.648 0.360 RESID 46 (R): N 121.544 121.544 120.335 1.209 RESID 46 (R): HA 3.934 3.934 3.970 -0.036 RESID 46 (R): CA 60.608 60.608 60.153 0.455 RESID 46 (R): CB 30.569 30.569 30.267 0.302 RESID 46 (R): H 9.432 9.432 8.249 1.183 RESID 47 (V): N 120.747 120.747 119.204 1.543 RESID 47 (V): HA 3.642 3.642 3.782 -0.140 RESID 47 (V): CA 67.087 67.087 67.178 -0.091 RESID 47 (V): CB 32.467 32.467 31.603 0.864 RESID 47 (V): H 8.103 8.103 8.287 -0.184 RESID 48 (W): N 122.857 122.857 121.607 1.250 RESID 48 (W): HA 4.883 4.883 4.192 0.691 RESID 48 (W): H 8.430 8.430 7.969 0.461 RESID 49 (F): N 118.314 118.314 118.606 -0.292 RESID 49 (F): HA 3.715 3.715 4.081 -0.366 RESID 49 (F): CA 63.608 63.608 62.303 1.305 RESID 49 (F): CB 39.456 39.456 39.263 0.193 RESID 49 (F): H 9.045 9.045 8.809 0.236 RESID 50 (K): N 121.307 121.307 119.666 1.641 RESID 50 (K): HA 3.942 3.942 3.893 0.049 RESID 50 (K): CA 60.667 60.667 60.122 0.545 RESID 50 (K): CB 33.213 33.213 32.032 1.181 RESID 50 (K): H 7.915 7.915 8.658 -0.743 RESID 51 (N): N 119.377 119.377 119.369 0.008 RESID 51 (N): HA 4.506 4.506 4.400 0.106 RESID 51 (N): CA 56.168 56.168 55.812 0.356 RESID 51 (N): CB 38.233 38.233 37.830 0.403 RESID 51 (N): H 8.669 8.669 8.375 0.294 RESID 52 (R): N 125.530 125.530 120.538 4.992 RESID 52 (R): HA 3.682 3.682 3.551 0.131 RESID 52 (R): CB 27.575 27.575 29.074 -1.499 RESID 52 (R): H 8.851 8.851 7.632 1.219 RESID 53 (R): N 120.194 120.194 118.579 1.615 RESID 53 (R): HA 4.299 4.299 4.415 -0.116 RESID 53 (R): CA 61.263 61.263 58.840 2.423 RESID 53 (R): CB 31.479 31.479 30.455 1.024 RESID 53 (R): H 8.620 8.620 7.821 0.799 RESID 54 (A): N 121.998 121.998 122.604 -0.606 RESID 54 (A): HA 4.340 4.340 3.615 0.726 RESID 54 (A): CA 55.635 55.635 54.722 0.913 RESID 54 (A): CB 17.490 17.490 17.992 -0.502 RESID 54 (A): H 7.386 7.386 8.389 -1.003 RESID 55 (K): N 120.111 120.111 119.391 0.720 RESID 55 (K): HA 4.066 4.066 3.900 0.166 RESID 55 (K): CA 59.624 59.624 59.698 -0.074 RESID 55 (K): H 7.716 7.716 8.060 -0.344 RESID 56 (W): N 121.249 121.249 118.465 2.784 RESID 56 (W): HA 4.571 4.571 4.357 0.214 RESID 56 (W): CA 60.423 60.423 60.057 0.366 RESID 56 (W): CB 29.651 29.651 28.471 1.180 RESID 56 (W): H 8.362 8.362 7.737 0.625 RESID 57 (R): N 117.543 117.543 120.998 -3.455 RESID 57 (R): HA 3.878 3.878 4.049 -0.171 RESID 57 (R): CA 59.707 59.707 59.131 0.576 RESID 57 (R): CB 31.292 31.292 29.766 1.526 RESID 57 (R): H 8.464 8.464 7.277 1.187 RESID 58 (K): N 118.252 118.252 119.479 -1.227 RESID 58 (K): HA 4.208 4.208 4.052 0.156 RESID 58 (K): CA 58.299 58.299 58.997 -0.698 RESID 58 (K): CB 33.132 33.132 32.256 0.876 RESID 58 (K): H 7.770 7.770 7.762 0.008 RESID 59 (R): N 116.854 116.854 118.754 -1.900 RESID 59 (R): HA 4.403 4.403 4.286 0.117 RESID 59 (R): CA 56.217 56.217 58.242 -2.025 RESID 59 (R): CB 31.201 31.201 31.364 -0.163 RESID 59 (R): H 7.978 7.978 7.894 0.084 RESID 60 (E): N 119.450 119.450 115.330 4.120 RESID 60 (E): HA 3.983 3.983 4.551 -0.568 RESID 60 (E): CA 56.923 56.923 55.869 1.054 RESID 60 (E): CB 30.001 30.001 30.531 -0.530 RESID 60 (E): H 8.078 8.078 8.228 -0.150 RESID 61 (E): N 120.134 120.134 120.014 0.120 RESID 61 (E): HA 3.774 3.774 4.093 -0.319 RESID 61 (E): CA 57.450 57.450 59.606 -2.156 RESID 61 (E): CB 29.897 29.897 28.907 0.990 RESID 61 (E): H 7.889 7.889 8.562 -0.673 RESID 62 (F): N 118.794 118.794 112.247 6.547 RESID 62 (F): HA 4.578 4.578 5.188 -0.610 RESID 62 (F): CA 56.961 56.961 57.362 -0.401 RESID 62 (F): CB 39.297 39.297 41.301 -2.004 RESID 62 (F): H 7.731 7.731 7.857 -0.126 RESID 63 (I): N 123.529 123.529 123.481 0.048 RESID 63 (I): HA 4.130 4.130 3.736 0.394 RESID 63 (I): CA 60.934 60.934 62.294 -1.359 RESID 63 (I): CB 38.543 38.543 37.257 1.286 RESID 63 (I): H 7.802 7.802 6.973 0.829 RESID 64 (V): N 125.799 125.799 125.974 -0.175 RESID 64 (V): HA 4.197 4.197 4.132 0.065 RESID 64 (V): CA 62.225 62.225 60.467 1.758 RESID 64 (V): CB 32.811 32.811 33.616 -0.805 RESID 64 (V): H 8.292 8.292 7.863 0.429 RESID 65 (T): N 118.825 118.825 118.512 0.313 RESID 65 (T): HA 4.440 4.440 4.710 -0.270 RESID 65 (T): CA 61.236 61.236 61.062 0.174 RESID 65 (T): CB 70.114 70.114 69.808 0.306 RESID 65 (T): H 8.353 8.353 7.826 0.527 N HA C CA CB H RESID 3 (R): 4.374 -0.164 ----- -0.034 ----- 0.871 RESID 4 (Q): 1.252 -0.398 ----- 0.646 -2.210 -0.157 RESID 5 (R): 4.212 -0.481 ----- ----- ----- -0.058 RESID 6 (T): 7.879 -0.096 ----- 0.926 -0.003 -0.439 RESID 7 (H): 1.625 0.244 ----- ----- -1.326 0.916 RESID 8 (F): 5.797 -0.582 ----- ----- -0.851 0.983 RESID 9 (T): -0.983 -0.305 ----- 0.292 ----- -0.150 RESID 10 (S): -1.265 0.100 ----- 0.047 -0.500 0.345 RESID 11 (Q): 0.818 -0.034 ----- 1.119 -0.098 -0.293 RESID 12 (Q): 0.194 -0.160 ----- 0.923 -1.033 0.259 RESID 13 (L): -3.695 0.078 ----- 0.112 0.148 0.067 RESID 14 (Q): 1.243 -0.028 ----- 0.599 0.586 -0.269 RESID 15 (E): -0.069 -0.106 ----- 0.613 -0.215 -0.029 RESID 16 (L): 2.892 -0.421 ----- 0.216 -3.160 0.870 RESID 17 (E): 0.141 0.249 ----- -0.589 ----- -0.219 RESID 18 (A): -1.206 -0.062 ----- 0.525 -0.218 0.118 RESID 19 (T): -1.905 -0.193 ----- 1.183 -1.206 0.384 RESID 20 (F): 2.272 -0.417 ----- 1.014 ----- 0.304 RESID 21 (Q): -6.657 -0.379 ----- -0.089 -0.485 -0.494 RESID 22 (R): -0.027 -0.069 ----- 1.124 -0.819 -0.504 RESID 23 (N): 0.216 -0.371 ----- 0.051 -1.672 -0.065 RESID 24 (R): -3.850 0.049 ----- 0.064 0.604 -0.313 RESID 25 (Y): -3.451 -0.249 ----- 0.382 1.094 -0.364 RESID 26 (P): ----- 0.058 ----- -0.188 -1.031 ----- RESID 27 (D): 1.929 0.018 ----- -1.784 -2.200 -0.015 RESID 28 (M): -4.113 -0.155 ----- 1.702 -0.373 0.239 RESID 29 (S): -0.438 -0.047 ----- 1.756 -0.751 -0.140 RESID 30 (T): 3.401 -0.427 ----- 1.674 -1.856 0.772 RESID 31 (R): -0.772 0.036 ----- 1.252 2.337 0.328 RESID 32 (E): 1.480 -0.091 ----- 1.381 0.396 0.853 RESID 33 (E): 2.207 0.116 ----- 1.488 -0.743 0.130 RESID 34 (I): -1.208 0.029 ----- -0.623 0.925 0.337 RESID 35 (A): 2.592 -0.428 ----- 1.430 -1.401 0.822 RESID 36 (V): 0.173 0.244 ----- -0.035 0.541 0.480 RESID 37 (W): -0.710 0.293 ----- -0.183 0.762 1.521 RESID 38 (T): -2.525 0.082 ----- -0.227 2.024 0.362 RESID 39 (N): 1.546 0.192 ----- 0.677 -0.680 0.261 RESID 40 (L): 1.147 0.592 ----- -1.743 3.962 1.017 RESID 41 (T): -5.137 0.180 ----- -0.322 0.164 -0.843 RESID 42 (E): -2.005 -0.252 ----- 1.025 -1.215 0.475 RESID 43 (A): -1.372 -0.151 ----- 0.640 0.504 -0.058 RESID 44 (R): -1.530 0.067 ----- 0.853 1.841 -0.298 RESID 45 (V): -0.702 -0.038 ----- 0.603 1.251 0.360 RESID 46 (R): 1.209 -0.036 ----- 0.455 0.302 1.183 RESID 47 (V): 1.543 -0.140 ----- -0.091 0.864 -0.184 RESID 48 (W): 1.250 0.691 ----- ----- ----- 0.461 RESID 49 (F): -0.292 -0.366 ----- 1.305 0.193 0.236 RESID 50 (K): 1.641 0.049 ----- 0.545 1.181 -0.743 RESID 51 (N): 0.008 0.106 ----- 0.356 0.403 0.294 RESID 52 (R): 4.992 0.131 ----- ----- -1.499 1.219 RESID 53 (R): 1.615 -0.116 ----- 2.423 1.024 0.799 RESID 54 (A): -0.606 0.726 ----- 0.913 -0.502 -1.003 RESID 55 (K): 0.720 0.166 ----- -0.074 ----- -0.344 RESID 56 (W): 2.784 0.214 ----- 0.366 1.180 0.625 RESID 57 (R): -3.455 -0.171 ----- 0.576 1.526 1.187 RESID 58 (K): -1.227 0.156 ----- -0.698 0.876 0.008 RESID 59 (R): -1.900 0.117 ----- -2.025 -0.163 0.084 RESID 60 (E): 4.120 -0.568 ----- 1.054 -0.530 -0.150 RESID 61 (E): 0.120 -0.319 ----- -2.156 0.990 -0.673 RESID 62 (F): 6.547 -0.610 ----- -0.401 -2.004 -0.126 RESID 63 (I): 0.048 0.394 ----- -1.359 1.286 0.829 RESID 64 (V): -0.175 0.065 ----- 1.758 -0.805 0.429 RESID 65 (T): 0.313 -0.270 ----- 0.174 0.306 0.527 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 63 Average Difference: -0.402 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 64 Average Difference: 0.050 +/- 0.284 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: 1.009 ppm Count: 59 Average Difference: -0.366 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 56 Average Difference: 0.041 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 63 Average Difference: -0.202 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 123.377 0.478 RESID 2 (R): HA 4.475 4.475 4.405 0.070 RESID 2 (R): CA 55.904 55.904 56.123 -0.219 RESID 2 (R): H 8.472 8.472 8.420 0.052 RESID 3 (R): N 125.147 125.147 123.723 1.424 RESID 3 (R): HA 4.284 4.284 4.406 -0.122 RESID 3 (R): CA 56.385 56.385 56.049 0.336 RESID 3 (R): H 9.078 9.078 8.482 0.596 RESID 4 (Q): N 122.134 122.134 119.586 2.548 RESID 4 (Q): HA 4.301 4.301 4.254 0.047 RESID 4 (Q): CA 55.571 55.571 55.910 -0.339 RESID 4 (Q): CB 29.550 29.550 28.714 0.836 RESID 4 (Q): H 8.475 8.475 8.579 -0.104 RESID 5 (R): N 124.132 124.132 121.177 2.955 RESID 5 (R): HA 4.285 4.285 4.164 0.121 RESID 5 (R): H 8.631 8.631 7.990 0.641 RESID 6 (T): N 125.523 125.523 116.688 8.835 RESID 6 (T): HA 3.831 3.831 4.389 -0.558 RESID 6 (T): CA 64.978 64.978 61.156 3.822 RESID 6 (T): CB 69.109 69.109 69.661 -0.552 RESID 6 (T): H 8.036 8.036 8.341 -0.305 RESID 7 (H): N 125.571 125.571 118.268 7.303 RESID 7 (H): HA 4.761 4.761 4.600 0.161 RESID 7 (H): CB 28.769 28.769 30.883 -2.114 RESID 7 (H): H 8.690 8.690 8.071 0.619 RESID 8 (F): N 126.330 126.330 121.407 4.923 RESID 8 (F): HA 4.834 4.834 5.000 -0.166 RESID 8 (F): CB 40.533 40.533 41.291 -0.758 RESID 8 (F): H 8.703 8.703 8.475 0.228 RESID 9 (T): N 113.642 113.642 115.676 -2.034 RESID 9 (T): HA 4.542 4.542 4.488 0.054 RESID 9 (T): CA 60.379 60.379 60.946 -0.567 RESID 9 (T): H 9.165 9.165 8.844 0.321 RESID 10 (S): N 116.602 116.602 118.035 -1.433 RESID 10 (S): HA 4.187 4.187 4.079 0.108 RESID 10 (S): CA 61.887 61.887 62.494 -0.607 RESID 10 (S): CB 62.286 62.286 62.857 -0.571 RESID 10 (S): H 9.188 9.188 8.911 0.277 RESID 11 (Q): N 120.969 120.969 121.495 -0.526 RESID 11 (Q): HA 4.053 4.053 4.054 -0.001 RESID 11 (Q): CA 59.578 59.578 58.529 1.048 RESID 11 (Q): CB 27.914 27.914 28.041 -0.127 RESID 11 (Q): H 8.415 8.415 8.573 -0.158 RESID 12 (Q): N 119.255 119.255 119.471 -0.216 RESID 12 (Q): HA 3.833 3.833 3.900 -0.067 RESID 12 (Q): CA 59.436 59.436 58.981 0.455 RESID 12 (Q): CB 27.965 27.965 28.879 -0.914 RESID 12 (Q): H 7.799 7.799 7.894 -0.095 RESID 13 (L): N 117.041 117.041 119.776 -2.735 RESID 13 (L): HA 3.616 3.616 3.672 -0.056 RESID 13 (L): CA 57.893 57.893 57.570 0.323 RESID 13 (L): CB 41.606 41.606 41.575 0.030 RESID 13 (L): H 8.299 8.299 8.219 0.080 RESID 14 (Q): N 118.025 118.025 116.676 1.349 RESID 14 (Q): HA 3.992 3.992 4.227 -0.235 RESID 14 (Q): CA 59.157 59.157 57.828 1.329 RESID 14 (Q): CB 28.507 28.507 28.203 0.303 RESID 14 (Q): H 8.160 8.160 8.041 0.118 RESID 15 (E): N 119.789 119.789 119.158 0.631 RESID 15 (E): HA 4.181 4.181 4.331 -0.150 RESID 15 (E): CA 58.538 58.538 57.599 0.939 RESID 15 (E): CB 29.450 29.450 30.491 -1.040 RESID 15 (E): H 7.582 7.582 7.643 -0.061 RESID 16 (L): N 123.483 123.483 120.740 2.743 RESID 16 (L): HA 3.513 3.513 3.862 -0.349 RESID 16 (L): CA 58.570 58.570 58.714 -0.144 RESID 16 (L): CB 37.866 37.866 41.039 -3.173 RESID 16 (L): H 8.313 8.313 7.316 0.997 RESID 17 (E): N 119.146 119.146 119.438 -0.292 RESID 17 (E): HA 4.405 4.405 4.204 0.201 RESID 17 (E): CA 58.930 58.930 59.704 -0.774 RESID 17 (E): H 8.257 8.257 8.654 -0.397 RESID 18 (A): N 120.611 120.611 122.094 -1.483 RESID 18 (A): HA 4.180 4.180 4.200 -0.020 RESID 18 (A): CA 55.184 55.184 54.894 0.290 RESID 18 (A): CB 18.014 18.014 18.071 -0.057 RESID 18 (A): H 7.954 7.954 8.265 -0.311 RESID 19 (T): N 113.517 113.517 114.186 -0.669 RESID 19 (T): HA 4.103 4.103 4.281 -0.178 RESID 19 (T): CA 66.956 66.956 65.980 0.976 RESID 19 (T): CB 68.338 68.338 69.444 -1.106 RESID 19 (T): H 7.940 7.940 7.630 0.310 RESID 20 (F): N 125.431 125.431 123.297 2.134 RESID 20 (F): HA 4.373 4.373 4.774 -0.401 RESID 20 (F): CA 61.742 61.742 60.587 1.155 RESID 20 (F): H 8.839 8.839 8.729 0.110 RESID 21 (Q): N 112.304 112.304 117.171 -4.867 RESID 21 (Q): HA 3.806 3.806 4.021 -0.215 RESID 21 (Q): CA 57.406 57.406 57.218 0.188 RESID 21 (Q): CB 28.151 28.151 28.660 -0.509 RESID 21 (Q): H 7.921 7.921 8.256 -0.335 RESID 22 (R): N 116.707 116.707 116.495 0.212 RESID 22 (R): HA 4.364 4.364 4.503 -0.139 RESID 22 (R): CA 57.145 57.145 56.093 1.052 RESID 22 (R): CB 31.565 31.565 32.148 -0.583 RESID 22 (R): H 7.408 7.408 7.891 -0.483 RESID 23 (N): N 119.274 119.274 119.762 -0.488 RESID 23 (N): HA 4.483 4.483 4.896 -0.413 RESID 23 (N): CA 52.834 52.834 52.658 0.176 RESID 23 (N): CB 38.563 38.563 39.453 -0.890 RESID 23 (N): H 8.251 8.251 8.498 -0.247 RESID 24 (R): N 121.408 121.408 122.703 -1.295 RESID 24 (R): HA 3.800 3.800 4.329 -0.529 RESID 24 (R): CA 57.646 57.646 58.109 -0.463 RESID 24 (R): CB 31.003 31.003 30.110 0.893 RESID 24 (R): H 8.400 8.400 8.425 -0.025 RESID 25 (Y): N 113.992 113.992 117.887 -3.895 RESID 25 (Y): HA 4.658 4.658 5.027 -0.369 RESID 25 (Y): CA 55.691 55.691 54.264 1.427 RESID 25 (Y): CB 39.135 39.135 37.314 1.821 RESID 25 (Y): H 7.734 7.734 7.597 0.137 RESID 26 (P): HA 4.411 4.411 4.584 -0.173 RESID 26 (P): CA 62.665 62.665 62.369 0.296 RESID 26 (P): CB 31.053 31.053 32.796 -1.743 RESID 27 (D): N 124.189 124.189 117.929 6.260 RESID 27 (D): HA 4.494 4.494 4.682 -0.188 RESID 27 (D): CA 52.530 52.530 53.150 -0.620 RESID 27 (D): CB 40.573 40.573 43.153 -2.580 RESID 27 (D): H 8.467 8.467 8.419 0.048 RESID 28 (M): N 119.367 119.367 119.133 0.234 RESID 28 (M): HA 3.861 3.861 4.169 -0.308 RESID 28 (M): CA 60.361 60.361 57.854 2.507 RESID 28 (M): CB 32.022 32.022 30.972 1.050 RESID 28 (M): H 8.687 8.687 8.786 -0.099 RESID 29 (S): N 113.279 113.279 115.630 -2.351 RESID 29 (S): HA 4.245 4.245 4.319 -0.074 RESID 29 (S): CA 61.815 61.815 61.466 0.349 RESID 29 (S): CB 62.447 62.447 63.045 -0.598 RESID 29 (S): H 8.387 8.387 8.056 0.332 RESID 30 (T): N 120.829 120.829 119.961 0.868 RESID 30 (T): HA 4.004 4.004 4.032 -0.028 RESID 30 (T): CA 66.957 66.957 66.559 0.398 RESID 30 (T): CB 67.626 67.626 68.665 -1.039 RESID 30 (T): H 8.406 8.406 8.237 0.169 RESID 31 (R): N 120.944 120.944 120.506 0.438 RESID 31 (R): HA 3.870 3.870 3.962 -0.092 RESID 31 (R): CA 61.158 61.158 59.823 1.335 RESID 31 (R): CB 32.455 32.455 30.153 2.302 RESID 31 (R): H 8.955 8.955 8.578 0.377 RESID 32 (E): N 118.711 118.711 119.347 -0.636 RESID 32 (E): HA 3.993 3.993 4.019 -0.026 RESID 32 (E): CA 59.831 59.831 58.952 0.879 RESID 32 (E): CB 29.233 29.233 28.945 0.288 RESID 32 (E): H 8.608 8.608 8.024 0.584 RESID 33 (E): N 121.133 121.133 120.415 0.718 RESID 33 (E): HA 3.997 3.997 3.657 0.340 RESID 33 (E): CA 59.692 59.692 58.759 0.933 RESID 33 (E): CB 29.352 29.352 29.549 -0.197 RESID 33 (E): H 7.639 7.639 7.686 -0.047 RESID 34 (I): N 119.761 119.761 119.400 0.361 RESID 34 (I): HA 3.631 3.631 3.548 0.083 RESID 34 (I): CA 64.728 64.728 65.097 -0.369 RESID 34 (I): CB 38.531 38.531 37.705 0.826 RESID 34 (I): H 8.415 8.415 8.001 0.414 RESID 35 (A): N 124.272 124.272 122.476 1.796 RESID 35 (A): HA 3.681 3.681 4.126 -0.445 RESID 35 (A): CA 55.709 55.709 54.821 0.888 RESID 35 (A): CB 16.951 16.951 18.257 -1.306 RESID 35 (A): H 8.551 8.551 7.717 0.834 RESID 36 (V): N 118.330 118.330 118.494 -0.164 RESID 36 (V): HA 3.818 3.818 3.603 0.215 RESID 36 (V): CA 66.484 66.484 66.510 -0.026 RESID 36 (V): CB 31.585 31.585 31.125 0.460 RESID 36 (V): H 7.791 7.791 7.040 0.751 RESID 37 (W): N 120.237 120.237 120.769 -0.532 RESID 37 (W): HA 4.631 4.631 4.370 0.261 RESID 37 (W): CA 59.100 59.100 58.921 0.179 RESID 37 (W): CB 29.815 29.815 29.475 0.340 RESID 37 (W): H 8.109 8.109 7.204 0.905 RESID 38 (T): N 104.809 104.809 107.200 -2.391 RESID 38 (T): HA 4.374 4.374 4.429 -0.055 RESID 38 (T): CA 61.723 61.723 61.262 0.461 RESID 38 (T): CB 71.088 71.088 70.378 0.710 RESID 38 (T): H 8.011 8.011 7.756 0.255 RESID 39 (N): N 118.978 118.978 117.754 1.224 RESID 39 (N): HA 4.534 4.534 4.388 0.146 RESID 39 (N): CA 54.907 54.907 54.298 0.609 RESID 39 (N): CB 37.285 37.285 37.385 -0.100 RESID 39 (N): H 7.925 7.925 7.797 0.128 RESID 40 (L): N 120.124 120.124 118.019 2.105 RESID 40 (L): HA 5.045 5.045 4.612 0.433 RESID 40 (L): CA 53.068 53.068 54.291 -1.223 RESID 40 (L): CB 47.111 47.111 43.825 3.286 RESID 40 (L): H 8.635 8.635 8.039 0.596 RESID 41 (T): N 106.690 106.690 107.909 -1.219 RESID 41 (T): HA 4.715 4.715 4.521 0.194 RESID 41 (T): CA 59.511 59.511 59.499 0.012 RESID 41 (T): CB 71.419 71.419 70.928 0.491 RESID 41 (T): H 7.081 7.081 7.893 -0.812 RESID 42 (E): N 124.087 124.087 122.653 1.434 RESID 42 (E): HA 3.630 3.630 3.833 -0.203 RESID 42 (E): CA 61.533 61.533 60.564 0.969 RESID 42 (E): CB 28.416 28.416 29.184 -0.768 RESID 42 (E): H 9.452 9.452 8.926 0.526 RESID 43 (A): N 119.687 119.687 121.321 -1.634 RESID 43 (A): HA 4.010 4.010 4.125 -0.115 RESID 43 (A): CA 55.619 55.619 55.208 0.411 RESID 43 (A): CB 18.599 18.599 18.125 0.474 RESID 43 (A): H 8.467 8.467 8.504 -0.037 RESID 44 (R): N 116.856 116.856 118.148 -1.292 RESID 44 (R): HA 4.313 4.313 4.200 0.113 RESID 44 (R): CA 59.034 59.034 57.953 1.081 RESID 44 (R): CB 31.485 31.485 29.698 1.787 RESID 44 (R): H 7.657 7.657 7.542 0.115 RESID 45 (V): N 120.046 120.046 121.310 -1.264 RESID 45 (V): HA 3.764 3.764 3.793 -0.029 RESID 45 (V): CA 67.308 67.308 66.910 0.398 RESID 45 (V): CB 32.535 32.535 31.376 1.159 RESID 45 (V): H 8.008 8.008 8.419 -0.411 RESID 46 (R): N 121.544 121.544 120.729 0.815 RESID 46 (R): HA 3.934 3.934 4.079 -0.145 RESID 46 (R): CA 60.608 60.608 60.034 0.574 RESID 46 (R): CB 30.569 30.569 30.207 0.362 RESID 46 (R): H 9.432 9.432 8.309 1.123 RESID 47 (V): N 120.747 120.747 119.302 1.445 RESID 47 (V): HA 3.642 3.642 3.743 -0.101 RESID 47 (V): CA 67.087 67.087 67.064 0.023 RESID 47 (V): CB 32.467 32.467 31.519 0.948 RESID 47 (V): H 8.103 8.103 8.416 -0.313 RESID 48 (W): N 122.857 122.857 121.976 0.881 RESID 48 (W): HA 4.883 4.883 4.113 0.770 RESID 48 (W): H 8.430 8.430 8.401 0.029 RESID 49 (F): N 118.314 118.314 118.500 -0.186 RESID 49 (F): HA 3.715 3.715 3.792 -0.077 RESID 49 (F): CA 63.608 63.608 62.668 0.940 RESID 49 (F): CB 39.456 39.456 39.192 0.264 RESID 49 (F): H 9.045 9.045 8.755 0.290 RESID 50 (K): N 121.307 121.307 118.976 2.331 RESID 50 (K): HA 3.942 3.942 3.799 0.143 RESID 50 (K): CA 60.667 60.667 59.945 0.722 RESID 50 (K): CB 33.213 33.213 31.990 1.223 RESID 50 (K): H 7.915 7.915 8.398 -0.483 RESID 51 (N): N 119.377 119.377 119.548 -0.171 RESID 51 (N): HA 4.506 4.506 4.344 0.162 RESID 51 (N): CA 56.168 56.168 55.631 0.537 RESID 51 (N): CB 38.233 38.233 37.899 0.334 RESID 51 (N): H 8.669 8.669 8.298 0.371 RESID 52 (R): N 125.530 125.530 120.550 4.980 RESID 52 (R): HA 3.682 3.682 3.535 0.147 RESID 52 (R): CB 27.575 27.575 28.731 -1.156 RESID 52 (R): H 8.851 8.851 7.849 1.002 RESID 53 (R): N 120.194 120.194 118.453 1.741 RESID 53 (R): HA 4.299 4.299 3.994 0.305 RESID 53 (R): CA 61.263 61.263 58.592 2.671 RESID 53 (R): CB 31.479 31.479 30.116 1.363 RESID 53 (R): H 8.620 8.620 7.605 1.015 RESID 54 (A): N 121.998 121.998 121.717 0.281 RESID 54 (A): HA 4.340 4.340 3.845 0.495 RESID 54 (A): CA 55.635 55.635 54.055 1.580 RESID 54 (A): CB 17.490 17.490 17.944 -0.454 RESID 54 (A): H 7.386 7.386 8.183 -0.797 RESID 55 (K): N 120.111 120.111 120.022 0.089 RESID 55 (K): HA 4.066 4.066 3.935 0.131 RESID 55 (K): CA 59.624 59.624 59.585 0.039 RESID 55 (K): H 7.716 7.716 7.930 -0.214 RESID 56 (W): N 121.249 121.249 118.352 2.897 RESID 56 (W): HA 4.571 4.571 4.440 0.131 RESID 56 (W): CA 60.423 60.423 59.320 1.103 RESID 56 (W): CB 29.651 29.651 28.622 1.029 RESID 56 (W): H 8.362 8.362 7.597 0.765 RESID 57 (R): N 117.543 117.543 120.163 -2.620 RESID 57 (R): HA 3.878 3.878 3.985 -0.107 RESID 57 (R): CA 59.707 59.707 58.264 1.443 RESID 57 (R): CB 31.292 31.292 29.640 1.652 RESID 57 (R): H 8.464 8.464 7.116 1.348 RESID 58 (K): N 118.252 118.252 120.528 -2.276 RESID 58 (K): HA 4.208 4.208 4.159 0.049 RESID 58 (K): CA 58.299 58.299 58.976 -0.677 RESID 58 (K): CB 33.132 33.132 32.539 0.593 RESID 58 (K): H 7.770 7.770 8.214 -0.444 RESID 59 (R): N 116.854 116.854 117.523 -0.669 RESID 59 (R): HA 4.403 4.403 4.224 0.179 RESID 59 (R): CA 56.217 56.217 56.424 -0.207 RESID 59 (R): CB 31.201 31.201 30.549 0.652 RESID 59 (R): H 7.978 7.978 7.946 0.032 RESID 60 (E): N 119.450 119.450 115.562 3.888 RESID 60 (E): HA 3.983 3.983 4.155 -0.172 RESID 60 (E): CA 56.923 56.923 57.250 -0.327 RESID 60 (E): CB 30.001 30.001 28.459 1.542 RESID 60 (E): H 8.078 8.078 7.589 0.489 RESID 61 (E): N 120.134 120.134 121.951 -1.817 RESID 61 (E): HA 3.774 3.774 4.241 -0.467 RESID 61 (E): CA 57.450 57.450 58.535 -1.085 RESID 61 (E): CB 29.897 29.897 30.242 -0.345 RESID 61 (E): H 7.889 7.889 8.608 -0.719 RESID 62 (F): N 118.794 118.794 112.861 5.933 RESID 62 (F): HA 4.578 4.578 4.733 -0.155 RESID 62 (F): CA 56.961 56.961 56.828 0.133 RESID 62 (F): CB 39.297 39.297 38.845 0.452 RESID 62 (F): H 7.731 7.731 7.492 0.239 RESID 63 (I): N 123.529 123.529 123.426 0.103 RESID 63 (I): HA 4.130 4.130 4.113 0.017 RESID 63 (I): CA 60.934 60.934 61.379 -0.445 RESID 63 (I): CB 38.543 38.543 37.556 0.987 RESID 63 (I): H 7.802 7.802 7.411 0.391 RESID 64 (V): N 125.799 125.799 124.287 1.512 RESID 64 (V): HA 4.197 4.197 4.326 -0.129 RESID 64 (V): CA 62.225 62.225 61.381 0.844 RESID 64 (V): CB 32.811 32.811 33.699 -0.888 RESID 64 (V): H 8.292 8.292 8.171 0.121 RESID 65 (T): N 118.825 118.825 118.048 0.777 RESID 65 (T): HA 4.440 4.440 4.593 -0.153 RESID 65 (T): CA 61.236 61.236 61.591 -0.355 RESID 65 (T): CB 70.114 70.114 69.392 0.721 RESID 65 (T): H 8.353 8.353 8.410 -0.057 N HA C CA CB H RESID 3 (R): 1.424 -0.122 ----- 0.336 ----- 0.596 RESID 4 (Q): 2.548 0.047 ----- -0.339 0.836 -0.104 RESID 5 (R): 2.955 0.121 ----- ----- ----- 0.641 RESID 6 (T): 8.835 -0.558 ----- 3.822 -0.552 -0.305 RESID 7 (H): 7.303 0.161 ----- ----- -2.114 0.619 RESID 8 (F): 4.923 -0.166 ----- ----- -0.758 0.228 RESID 9 (T): -2.034 0.054 ----- -0.567 ----- 0.321 RESID 10 (S): -1.433 0.108 ----- -0.607 -0.571 0.277 RESID 11 (Q): -0.526 -0.001 ----- 1.048 -0.127 -0.158 RESID 12 (Q): -0.216 -0.067 ----- 0.455 -0.914 -0.095 RESID 13 (L): -2.735 -0.056 ----- 0.323 0.030 0.080 RESID 14 (Q): 1.349 -0.235 ----- 1.329 0.303 0.118 RESID 15 (E): 0.631 -0.150 ----- 0.939 -1.040 -0.061 RESID 16 (L): 2.743 -0.349 ----- -0.144 -3.173 0.997 RESID 17 (E): -0.292 0.201 ----- -0.774 ----- -0.397 RESID 18 (A): -1.483 -0.020 ----- 0.290 -0.057 -0.311 RESID 19 (T): -0.669 -0.178 ----- 0.976 -1.106 0.310 RESID 20 (F): 2.134 -0.401 ----- 1.155 ----- 0.110 RESID 21 (Q): -4.867 -0.215 ----- 0.188 -0.509 -0.335 RESID 22 (R): 0.212 -0.139 ----- 1.052 -0.583 -0.483 RESID 23 (N): -0.488 -0.413 ----- 0.176 -0.890 -0.247 RESID 24 (R): -1.295 -0.529 ----- -0.463 0.893 -0.025 RESID 25 (Y): -3.895 -0.369 ----- 1.427 1.821 0.137 RESID 26 (P): ----- -0.173 ----- 0.296 -1.743 ----- RESID 27 (D): 6.260 -0.188 ----- -0.620 -2.580 0.048 RESID 28 (M): 0.234 -0.308 ----- 2.507 1.050 -0.099 RESID 29 (S): -2.351 -0.074 ----- 0.349 -0.598 0.332 RESID 30 (T): 0.868 -0.028 ----- 0.398 -1.039 0.169 RESID 31 (R): 0.438 -0.092 ----- 1.335 2.302 0.377 RESID 32 (E): -0.636 -0.026 ----- 0.879 0.288 0.584 RESID 33 (E): 0.718 0.340 ----- 0.933 -0.197 -0.047 RESID 34 (I): 0.361 0.083 ----- -0.369 0.826 0.414 RESID 35 (A): 1.796 -0.445 ----- 0.888 -1.306 0.834 RESID 36 (V): -0.164 0.215 ----- -0.026 0.460 0.751 RESID 37 (W): -0.532 0.261 ----- 0.179 0.340 0.905 RESID 38 (T): -2.391 -0.055 ----- 0.461 0.710 0.255 RESID 39 (N): 1.224 0.146 ----- 0.609 -0.100 0.128 RESID 40 (L): 2.105 0.433 ----- -1.223 3.286 0.596 RESID 41 (T): -1.219 0.194 ----- 0.012 0.491 -0.812 RESID 42 (E): 1.434 -0.203 ----- 0.969 -0.768 0.526 RESID 43 (A): -1.634 -0.115 ----- 0.411 0.474 -0.037 RESID 44 (R): -1.292 0.113 ----- 1.081 1.787 0.115 RESID 45 (V): -1.264 -0.029 ----- 0.398 1.159 -0.411 RESID 46 (R): 0.815 -0.145 ----- 0.574 0.362 1.123 RESID 47 (V): 1.445 -0.101 ----- 0.023 0.948 -0.313 RESID 48 (W): 0.881 0.770 ----- ----- ----- 0.029 RESID 49 (F): -0.186 -0.077 ----- 0.940 0.264 0.290 RESID 50 (K): 2.331 0.143 ----- 0.722 1.223 -0.483 RESID 51 (N): -0.171 0.162 ----- 0.537 0.334 0.371 RESID 52 (R): 4.980 0.147 ----- ----- -1.156 1.002 RESID 53 (R): 1.741 0.305 ----- 2.671 1.363 1.015 RESID 54 (A): 0.281 0.495 ----- 1.580 -0.454 -0.797 RESID 55 (K): 0.089 0.131 ----- 0.039 ----- -0.214 RESID 56 (W): 2.897 0.131 ----- 1.103 1.029 0.765 RESID 57 (R): -2.620 -0.107 ----- 1.443 1.652 1.348 RESID 58 (K): -2.276 0.049 ----- -0.677 0.593 -0.444 RESID 59 (R): -0.669 0.179 ----- -0.207 0.652 0.032 RESID 60 (E): 3.888 -0.172 ----- -0.327 1.542 0.489 RESID 61 (E): -1.817 -0.467 ----- -1.085 -0.345 -0.719 RESID 62 (F): 5.933 -0.155 ----- 0.133 0.452 0.239 RESID 63 (I): 0.103 0.017 ----- -0.445 0.987 0.391 RESID 64 (V): 1.512 -0.129 ----- 0.844 -0.888 0.121 RESID 65 (T): 0.777 -0.153 ----- -0.355 0.721 -0.057 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 63 Average Difference: -0.627 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 64 Average Difference: 0.033 +/- 0.245 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: 1.007 ppm Count: 59 Average Difference: -0.464 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 56 Average Difference: -0.100 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 63 Average Difference: -0.171 +/- 0.476 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 121.530 2.325 RESID 2 (R): HA 4.475 4.475 4.334 0.141 RESID 2 (R): CA 55.904 55.904 56.005 -0.102 RESID 2 (R): H 8.472 8.472 8.060 0.412 RESID 3 (R): N 125.147 125.147 122.610 2.537 RESID 3 (R): HA 4.284 4.284 4.458 -0.174 RESID 3 (R): CA 56.385 56.385 55.820 0.565 RESID 3 (R): H 9.078 9.078 8.435 0.643 RESID 4 (Q): N 122.134 122.134 118.078 4.056 RESID 4 (Q): HA 4.301 4.301 4.071 0.230 RESID 4 (Q): CA 55.571 55.571 56.334 -0.763 RESID 4 (Q): CB 29.550 29.550 28.610 0.940 RESID 4 (Q): H 8.475 8.475 8.329 0.146 RESID 5 (R): N 124.132 124.132 118.329 5.803 RESID 5 (R): HA 4.285 4.285 4.065 0.220 RESID 5 (R): H 8.631 8.631 8.660 -0.029 RESID 6 (T): N 125.523 125.523 113.171 12.352 RESID 6 (T): HA 3.831 3.831 4.322 -0.491 RESID 6 (T): CA 64.978 64.978 61.678 3.300 RESID 6 (T): CB 69.109 69.109 69.653 -0.544 RESID 6 (T): H 8.036 8.036 8.121 -0.085 RESID 7 (H): N 125.571 125.571 120.023 5.548 RESID 7 (H): HA 4.761 4.761 4.454 0.307 RESID 7 (H): CB 28.769 28.769 29.700 -0.931 RESID 7 (H): H 8.690 8.690 7.954 0.736 RESID 8 (F): N 126.330 126.330 118.838 7.492 RESID 8 (F): HA 4.834 4.834 5.262 -0.428 RESID 8 (F): CB 40.533 40.533 41.943 -1.410 RESID 8 (F): H 8.703 8.703 7.516 1.187 RESID 9 (T): N 113.642 113.642 113.305 0.337 RESID 9 (T): HA 4.542 4.542 4.919 -0.377 RESID 9 (T): CA 60.379 60.379 59.679 0.700 RESID 9 (T): H 9.165 9.165 8.898 0.267 RESID 10 (S): N 116.602 116.602 117.868 -1.266 RESID 10 (S): HA 4.187 4.187 4.110 0.077 RESID 10 (S): CA 61.887 61.887 61.726 0.161 RESID 10 (S): CB 62.286 62.286 62.838 -0.552 RESID 10 (S): H 9.188 9.188 8.914 0.274 RESID 11 (Q): N 120.969 120.969 120.526 0.443 RESID 11 (Q): HA 4.053 4.053 4.031 0.022 RESID 11 (Q): CA 59.578 59.578 58.494 1.084 RESID 11 (Q): CB 27.914 27.914 28.094 -0.180 RESID 11 (Q): H 8.415 8.415 8.690 -0.275 RESID 12 (Q): N 119.255 119.255 118.440 0.815 RESID 12 (Q): HA 3.833 3.833 4.019 -0.186 RESID 12 (Q): CA 59.436 59.436 58.559 0.877 RESID 12 (Q): CB 27.965 27.965 28.998 -1.033 RESID 12 (Q): H 7.799 7.799 7.422 0.377 RESID 13 (L): N 117.041 117.041 120.888 -3.847 RESID 13 (L): HA 3.616 3.616 3.570 0.046 RESID 13 (L): CA 57.893 57.893 57.940 -0.047 RESID 13 (L): CB 41.606 41.606 41.446 0.160 RESID 13 (L): H 8.299 8.299 7.963 0.336 RESID 14 (Q): N 118.025 118.025 117.200 0.825 RESID 14 (Q): HA 3.992 3.992 4.214 -0.222 RESID 14 (Q): CA 59.157 59.157 58.474 0.683 RESID 14 (Q): CB 28.507 28.507 28.285 0.222 RESID 14 (Q): H 8.160 8.160 8.093 0.067 RESID 15 (E): N 119.789 119.789 119.494 0.295 RESID 15 (E): HA 4.181 4.181 4.309 -0.128 RESID 15 (E): CA 58.538 58.538 57.538 1.000 RESID 15 (E): CB 29.450 29.450 29.782 -0.332 RESID 15 (E): H 7.582 7.582 7.564 0.018 RESID 16 (L): N 123.483 123.483 120.779 2.704 RESID 16 (L): HA 3.513 3.513 3.809 -0.296 RESID 16 (L): CA 58.570 58.570 58.678 -0.108 RESID 16 (L): CB 37.866 37.866 40.900 -3.034 RESID 16 (L): H 8.313 8.313 7.286 1.027 RESID 17 (E): N 119.146 119.146 118.583 0.563 RESID 17 (E): HA 4.405 4.405 4.156 0.249 RESID 17 (E): CA 58.930 58.930 59.468 -0.537 RESID 17 (E): H 8.257 8.257 8.514 -0.257 RESID 18 (A): N 120.611 120.611 122.681 -2.070 RESID 18 (A): HA 4.180 4.180 4.162 0.018 RESID 18 (A): CA 55.184 55.184 54.404 0.780 RESID 18 (A): CB 18.014 18.014 18.376 -0.362 RESID 18 (A): H 7.954 7.954 7.867 0.087 RESID 19 (T): N 113.517 113.517 115.334 -1.817 RESID 19 (T): HA 4.103 4.103 4.267 -0.164 RESID 19 (T): CA 66.956 66.956 66.049 0.907 RESID 19 (T): CB 68.338 68.338 69.384 -1.046 RESID 19 (T): H 7.940 7.940 7.852 0.088 RESID 20 (F): N 125.431 125.431 122.173 3.258 RESID 20 (F): HA 4.373 4.373 4.842 -0.469 RESID 20 (F): CA 61.742 61.742 59.917 1.825 RESID 20 (F): H 8.839 8.839 8.274 0.565 RESID 21 (Q): N 112.304 112.304 116.169 -3.865 RESID 21 (Q): HA 3.806 3.806 4.077 -0.271 RESID 21 (Q): CA 57.406 57.406 57.361 0.045 RESID 21 (Q): CB 28.151 28.151 29.032 -0.881 RESID 21 (Q): H 7.921 7.921 8.148 -0.227 RESID 22 (R): N 116.707 116.707 115.421 1.286 RESID 22 (R): HA 4.364 4.364 4.492 -0.128 RESID 22 (R): CA 57.145 57.145 56.275 0.870 RESID 22 (R): CB 31.565 31.565 32.745 -1.180 RESID 22 (R): H 7.408 7.408 8.104 -0.696 RESID 23 (N): N 119.274 119.274 119.363 -0.089 RESID 23 (N): HA 4.483 4.483 4.927 -0.444 RESID 23 (N): CA 52.834 52.834 52.747 0.087 RESID 23 (N): CB 38.563 38.563 40.382 -1.819 RESID 23 (N): H 8.251 8.251 8.340 -0.089 RESID 24 (R): N 121.408 121.408 122.041 -0.633 RESID 24 (R): HA 3.800 3.800 4.484 -0.684 RESID 24 (R): CA 57.646 57.646 57.244 0.402 RESID 24 (R): CB 31.003 31.003 30.646 0.357 RESID 24 (R): H 8.400 8.400 8.770 -0.370 RESID 25 (Y): N 113.992 113.992 119.075 -5.083 RESID 25 (Y): HA 4.658 4.658 4.968 -0.310 RESID 25 (Y): CA 55.691 55.691 54.743 0.948 RESID 25 (Y): CB 39.135 39.135 37.872 1.263 RESID 25 (Y): H 7.734 7.734 8.291 -0.557 RESID 26 (P): HA 4.411 4.411 4.355 0.056 RESID 26 (P): CA 62.665 62.665 62.765 -0.100 RESID 26 (P): CB 31.053 31.053 32.497 -1.444 RESID 27 (D): N 124.189 124.189 123.713 0.476 RESID 27 (D): HA 4.494 4.494 4.829 -0.335 RESID 27 (D): CA 52.530 52.530 53.281 -0.751 RESID 27 (D): CB 40.573 40.573 43.309 -2.736 RESID 27 (D): H 8.467 8.467 7.930 0.537 RESID 28 (M): N 119.367 119.367 119.241 0.126 RESID 28 (M): HA 3.861 3.861 4.105 -0.244 RESID 28 (M): CA 60.361 60.361 59.058 1.303 RESID 28 (M): CB 32.022 32.022 32.345 -0.323 RESID 28 (M): H 8.687 8.687 8.543 0.144 RESID 29 (S): N 113.279 113.279 113.813 -0.534 RESID 29 (S): HA 4.245 4.245 4.398 -0.153 RESID 29 (S): CA 61.815 61.815 60.269 1.546 RESID 29 (S): CB 62.447 62.447 63.072 -0.625 RESID 29 (S): H 8.387 8.387 8.292 0.095 RESID 30 (T): N 120.829 120.829 119.627 1.202 RESID 30 (T): HA 4.004 4.004 4.062 -0.058 RESID 30 (T): CA 66.957 66.957 65.926 1.031 RESID 30 (T): CB 67.626 67.626 68.569 -0.943 RESID 30 (T): H 8.406 8.406 7.636 0.770 RESID 31 (R): N 120.944 120.944 120.670 0.274 RESID 31 (R): HA 3.870 3.870 3.959 -0.089 RESID 31 (R): CA 61.158 61.158 59.545 1.613 RESID 31 (R): CB 32.455 32.455 30.102 2.353 RESID 31 (R): H 8.955 8.955 8.650 0.305 RESID 32 (E): N 118.711 118.711 118.950 -0.239 RESID 32 (E): HA 3.993 3.993 4.036 -0.043 RESID 32 (E): CA 59.831 59.831 59.063 0.768 RESID 32 (E): CB 29.233 29.233 28.928 0.305 RESID 32 (E): H 8.608 8.608 7.871 0.737 RESID 33 (E): N 121.133 121.133 119.884 1.249 RESID 33 (E): HA 3.997 3.997 3.677 0.320 RESID 33 (E): CA 59.692 59.692 58.516 1.176 RESID 33 (E): CB 29.352 29.352 29.387 -0.035 RESID 33 (E): H 7.639 7.639 7.441 0.198 RESID 34 (I): N 119.761 119.761 119.982 -0.221 RESID 34 (I): HA 3.631 3.631 3.737 -0.106 RESID 34 (I): CA 64.728 64.728 65.557 -0.829 RESID 34 (I): CB 38.531 38.531 37.604 0.927 RESID 34 (I): H 8.415 8.415 7.644 0.771 RESID 35 (A): N 124.272 124.272 121.170 3.102 RESID 35 (A): HA 3.681 3.681 4.247 -0.566 RESID 35 (A): CA 55.709 55.709 54.158 1.551 RESID 35 (A): CB 16.951 16.951 18.399 -1.448 RESID 35 (A): H 8.551 8.551 7.774 0.777 RESID 36 (V): N 118.330 118.330 119.465 -1.135 RESID 36 (V): HA 3.818 3.818 3.610 0.208 RESID 36 (V): CA 66.484 66.484 66.761 -0.277 RESID 36 (V): CB 31.585 31.585 31.161 0.424 RESID 36 (V): H 7.791 7.791 7.333 0.458 RESID 37 (W): N 120.237 120.237 121.150 -0.913 RESID 37 (W): HA 4.631 4.631 4.362 0.269 RESID 37 (W): CA 59.100 59.100 59.226 -0.126 RESID 37 (W): CB 29.815 29.815 29.452 0.363 RESID 37 (W): H 8.109 8.109 7.907 0.202 RESID 38 (T): N 104.809 104.809 107.313 -2.504 RESID 38 (T): HA 4.374 4.374 4.360 0.014 RESID 38 (T): CA 61.723 61.723 61.963 -0.240 RESID 38 (T): CB 71.088 71.088 69.094 1.994 RESID 38 (T): H 8.011 8.011 8.121 -0.110 RESID 39 (N): N 118.978 118.978 118.940 0.038 RESID 39 (N): HA 4.534 4.534 4.408 0.126 RESID 39 (N): CA 54.907 54.907 54.108 0.799 RESID 39 (N): CB 37.285 37.285 37.638 -0.353 RESID 39 (N): H 7.925 7.925 7.714 0.211 RESID 40 (L): N 120.124 120.124 119.582 0.542 RESID 40 (L): HA 5.045 5.045 4.719 0.326 RESID 40 (L): CA 53.068 53.068 52.885 0.183 RESID 40 (L): CB 47.111 47.111 44.510 2.601 RESID 40 (L): H 8.635 8.635 8.032 0.603 RESID 41 (T): N 106.690 106.690 109.480 -2.790 RESID 41 (T): HA 4.715 4.715 4.539 0.176 RESID 41 (T): CA 59.511 59.511 59.676 -0.165 RESID 41 (T): CB 71.419 71.419 70.907 0.512 RESID 41 (T): H 7.081 7.081 7.916 -0.835 RESID 42 (E): N 124.087 124.087 123.283 0.804 RESID 42 (E): HA 3.630 3.630 4.004 -0.374 RESID 42 (E): CA 61.533 61.533 60.369 1.164 RESID 42 (E): CB 28.416 28.416 29.424 -1.008 RESID 42 (E): H 9.452 9.452 8.967 0.485 RESID 43 (A): N 119.687 119.687 121.569 -1.882 RESID 43 (A): HA 4.010 4.010 4.154 -0.144 RESID 43 (A): CA 55.619 55.619 54.888 0.731 RESID 43 (A): CB 18.599 18.599 18.127 0.472 RESID 43 (A): H 8.467 8.467 8.263 0.204 RESID 44 (R): N 116.856 116.856 118.627 -1.771 RESID 44 (R): HA 4.313 4.313 4.198 0.115 RESID 44 (R): CA 59.034 59.034 57.760 1.274 RESID 44 (R): CB 31.485 31.485 29.651 1.834 RESID 44 (R): H 7.657 7.657 7.579 0.078 RESID 45 (V): N 120.046 120.046 121.224 -1.178 RESID 45 (V): HA 3.764 3.764 3.713 0.051 RESID 45 (V): CA 67.308 67.308 66.813 0.495 RESID 45 (V): CB 32.535 32.535 31.349 1.186 RESID 45 (V): H 8.008 8.008 8.100 -0.092 RESID 46 (R): N 121.544 121.544 120.403 1.141 RESID 46 (R): HA 3.934 3.934 3.997 -0.063 RESID 46 (R): CA 60.608 60.608 60.104 0.504 RESID 46 (R): CB 30.569 30.569 30.231 0.338 RESID 46 (R): H 9.432 9.432 8.170 1.262 RESID 47 (V): N 120.747 120.747 119.027 1.720 RESID 47 (V): HA 3.642 3.642 3.839 -0.197 RESID 47 (V): CA 67.087 67.087 67.159 -0.072 RESID 47 (V): CB 32.467 32.467 31.540 0.927 RESID 47 (V): H 8.103 8.103 8.315 -0.212 RESID 48 (W): N 122.857 122.857 121.917 0.940 RESID 48 (W): HA 4.883 4.883 4.196 0.687 RESID 48 (W): H 8.430 8.430 8.184 0.246 RESID 49 (F): N 118.314 118.314 118.531 -0.217 RESID 49 (F): HA 3.715 3.715 3.788 -0.072 RESID 49 (F): CA 63.608 63.608 62.691 0.917 RESID 49 (F): CB 39.456 39.456 39.143 0.313 RESID 49 (F): H 9.045 9.045 8.768 0.277 RESID 50 (K): N 121.307 121.307 119.124 2.183 RESID 50 (K): HA 3.942 3.942 3.861 0.081 RESID 50 (K): CA 60.667 60.667 60.166 0.501 RESID 50 (K): CB 33.213 33.213 32.017 1.196 RESID 50 (K): H 7.915 7.915 8.697 -0.782 RESID 51 (N): N 119.377 119.377 118.818 0.559 RESID 51 (N): HA 4.506 4.506 4.432 0.074 RESID 51 (N): CA 56.168 56.168 55.444 0.723 RESID 51 (N): CB 38.233 38.233 37.844 0.389 RESID 51 (N): H 8.669 8.669 8.208 0.461 RESID 52 (R): N 125.530 125.530 120.758 4.772 RESID 52 (R): HA 3.682 3.682 3.802 -0.120 RESID 52 (R): CB 27.575 27.575 29.094 -1.519 RESID 52 (R): H 8.851 8.851 7.835 1.016 RESID 53 (R): N 120.194 120.194 120.086 0.108 RESID 53 (R): HA 4.299 4.299 4.099 0.200 RESID 53 (R): CA 61.263 61.263 59.081 2.182 RESID 53 (R): CB 31.479 31.479 30.173 1.306 RESID 53 (R): H 8.620 8.620 8.219 0.401 RESID 54 (A): N 121.998 121.998 121.684 0.314 RESID 54 (A): HA 4.340 4.340 4.139 0.201 RESID 54 (A): CA 55.635 55.635 55.273 0.362 RESID 54 (A): CB 17.490 17.490 18.080 -0.590 RESID 54 (A): H 7.386 7.386 8.590 -1.204 RESID 55 (K): N 120.111 120.111 118.887 1.224 RESID 55 (K): HA 4.066 4.066 4.006 0.060 RESID 55 (K): CA 59.624 59.624 59.034 0.590 RESID 55 (K): H 7.716 7.716 7.600 0.116 RESID 56 (W): N 121.249 121.249 119.947 1.302 RESID 56 (W): HA 4.571 4.571 4.400 0.171 RESID 56 (W): CA 60.423 60.423 60.134 0.289 RESID 56 (W): CB 29.651 29.651 29.854 -0.203 RESID 56 (W): H 8.362 8.362 8.006 0.356 RESID 57 (R): N 117.543 117.543 116.798 0.745 RESID 57 (R): HA 3.878 3.878 4.537 -0.659 RESID 57 (R): CA 59.707 59.707 57.586 2.121 RESID 57 (R): CB 31.292 31.292 31.580 -0.288 RESID 57 (R): H 8.464 8.464 7.941 0.523 RESID 58 (K): N 118.252 118.252 120.764 -2.512 RESID 58 (K): HA 4.208 4.208 4.141 0.067 RESID 58 (K): CA 58.299 58.299 58.998 -0.699 RESID 58 (K): CB 33.132 33.132 32.593 0.539 RESID 58 (K): H 7.770 7.770 8.477 -0.707 RESID 59 (R): N 116.854 116.854 118.160 -1.306 RESID 59 (R): HA 4.403 4.403 4.260 0.143 RESID 59 (R): CA 56.217 56.217 55.041 1.176 RESID 59 (R): CB 31.201 31.201 30.394 0.807 RESID 59 (R): H 7.978 7.978 7.799 0.179 RESID 60 (E): N 119.450 119.450 117.417 2.033 RESID 60 (E): HA 3.983 3.983 3.841 0.142 RESID 60 (E): CA 56.923 56.923 57.466 -0.543 RESID 60 (E): CB 30.001 30.001 28.102 1.899 RESID 60 (E): H 8.078 8.078 7.307 0.771 RESID 61 (E): N 120.134 120.134 122.073 -1.939 RESID 61 (E): HA 3.774 3.774 4.193 -0.419 RESID 61 (E): CA 57.450 57.450 56.947 0.503 RESID 61 (E): CB 29.897 29.897 30.205 -0.308 RESID 61 (E): H 7.889 7.889 8.469 -0.580 RESID 62 (F): N 118.794 118.794 117.885 0.909 RESID 62 (F): HA 4.578 4.578 4.390 0.188 RESID 62 (F): CA 56.961 56.961 57.789 -0.828 RESID 62 (F): CB 39.297 39.297 38.769 0.528 RESID 62 (F): H 7.731 7.731 7.981 -0.250 RESID 63 (I): N 123.529 123.529 120.268 3.261 RESID 63 (I): HA 4.130 4.130 3.555 0.575 RESID 63 (I): CA 60.934 60.934 61.648 -0.714 RESID 63 (I): CB 38.543 38.543 36.554 1.989 RESID 63 (I): H 7.802 7.802 7.189 0.613 RESID 64 (V): N 125.799 125.799 127.247 -1.448 RESID 64 (V): HA 4.197 4.197 4.189 0.008 RESID 64 (V): CA 62.225 62.225 63.666 -1.441 RESID 64 (V): CB 32.811 32.811 32.116 0.695 RESID 64 (V): H 8.292 8.292 8.605 -0.313 RESID 65 (T): N 118.825 118.825 116.104 2.721 RESID 65 (T): HA 4.440 4.440 4.483 -0.043 RESID 65 (T): CA 61.236 61.236 62.014 -0.778 RESID 65 (T): CB 70.114 70.114 69.543 0.571 RESID 65 (T): H 8.353 8.353 8.346 0.007 N HA C CA CB H RESID 3 (R): 2.537 -0.174 ----- 0.565 ----- 0.643 RESID 4 (Q): 4.056 0.230 ----- -0.763 0.940 0.146 RESID 5 (R): 5.803 0.220 ----- ----- ----- -0.029 RESID 6 (T): 12.352 -0.491 ----- 3.300 -0.544 -0.085 RESID 7 (H): 5.548 0.307 ----- ----- -0.931 0.736 RESID 8 (F): 7.492 -0.428 ----- ----- -1.410 1.187 RESID 9 (T): 0.337 -0.377 ----- 0.700 ----- 0.267 RESID 10 (S): -1.266 0.077 ----- 0.161 -0.552 0.274 RESID 11 (Q): 0.443 0.022 ----- 1.084 -0.180 -0.275 RESID 12 (Q): 0.815 -0.186 ----- 0.877 -1.033 0.377 RESID 13 (L): -3.847 0.046 ----- -0.047 0.160 0.336 RESID 14 (Q): 0.825 -0.222 ----- 0.683 0.222 0.067 RESID 15 (E): 0.295 -0.128 ----- 1.000 -0.332 0.018 RESID 16 (L): 2.704 -0.296 ----- -0.108 -3.034 1.027 RESID 17 (E): 0.563 0.249 ----- -0.537 ----- -0.257 RESID 18 (A): -2.070 0.018 ----- 0.780 -0.362 0.087 RESID 19 (T): -1.817 -0.164 ----- 0.907 -1.046 0.088 RESID 20 (F): 3.258 -0.469 ----- 1.825 ----- 0.565 RESID 21 (Q): -3.865 -0.271 ----- 0.045 -0.881 -0.227 RESID 22 (R): 1.286 -0.128 ----- 0.870 -1.180 -0.696 RESID 23 (N): -0.089 -0.444 ----- 0.087 -1.819 -0.089 RESID 24 (R): -0.633 -0.684 ----- 0.402 0.357 -0.370 RESID 25 (Y): -5.083 -0.310 ----- 0.948 1.263 -0.557 RESID 26 (P): ----- 0.056 ----- -0.100 -1.444 ----- RESID 27 (D): 0.476 -0.335 ----- -0.751 -2.736 0.537 RESID 28 (M): 0.126 -0.244 ----- 1.303 -0.323 0.144 RESID 29 (S): -0.534 -0.153 ----- 1.546 -0.625 0.095 RESID 30 (T): 1.202 -0.058 ----- 1.031 -0.943 0.770 RESID 31 (R): 0.274 -0.089 ----- 1.613 2.353 0.305 RESID 32 (E): -0.239 -0.043 ----- 0.768 0.305 0.737 RESID 33 (E): 1.249 0.320 ----- 1.176 -0.035 0.198 RESID 34 (I): -0.221 -0.106 ----- -0.829 0.927 0.771 RESID 35 (A): 3.102 -0.566 ----- 1.551 -1.448 0.777 RESID 36 (V): -1.135 0.208 ----- -0.277 0.424 0.458 RESID 37 (W): -0.913 0.269 ----- -0.126 0.363 0.202 RESID 38 (T): -2.504 0.014 ----- -0.240 1.994 -0.110 RESID 39 (N): 0.038 0.126 ----- 0.799 -0.353 0.211 RESID 40 (L): 0.542 0.326 ----- 0.183 2.601 0.603 RESID 41 (T): -2.790 0.176 ----- -0.165 0.512 -0.835 RESID 42 (E): 0.804 -0.374 ----- 1.164 -1.008 0.485 RESID 43 (A): -1.882 -0.144 ----- 0.731 0.472 0.204 RESID 44 (R): -1.771 0.115 ----- 1.274 1.834 0.078 RESID 45 (V): -1.178 0.051 ----- 0.495 1.186 -0.092 RESID 46 (R): 1.141 -0.063 ----- 0.504 0.338 1.262 RESID 47 (V): 1.720 -0.197 ----- -0.072 0.927 -0.212 RESID 48 (W): 0.940 0.687 ----- ----- ----- 0.246 RESID 49 (F): -0.217 -0.072 ----- 0.917 0.313 0.277 RESID 50 (K): 2.183 0.081 ----- 0.501 1.196 -0.782 RESID 51 (N): 0.559 0.074 ----- 0.723 0.389 0.461 RESID 52 (R): 4.772 -0.120 ----- ----- -1.519 1.016 RESID 53 (R): 0.108 0.200 ----- 2.182 1.306 0.401 RESID 54 (A): 0.314 0.201 ----- 0.362 -0.590 -1.204 RESID 55 (K): 1.224 0.060 ----- 0.590 ----- 0.116 RESID 56 (W): 1.302 0.171 ----- 0.289 -0.203 0.356 RESID 57 (R): 0.745 -0.659 ----- 2.121 -0.288 0.523 RESID 58 (K): -2.512 0.067 ----- -0.699 0.539 -0.707 RESID 59 (R): -1.306 0.143 ----- 1.176 0.807 0.179 RESID 60 (E): 2.033 0.142 ----- -0.543 1.899 0.771 RESID 61 (E): -1.939 -0.419 ----- 0.503 -0.308 -0.580 RESID 62 (F): 0.909 0.188 ----- -0.828 0.528 -0.250 RESID 63 (I): 3.261 0.575 ----- -0.714 1.989 0.613 RESID 64 (V): -1.448 0.008 ----- -1.441 0.695 -0.313 RESID 65 (T): 2.721 -0.043 ----- -0.778 0.571 0.007 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 63 Average Difference: -0.685 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 64 Average Difference: 0.045 +/- 0.276 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: 0.997 ppm Count: 59 Average Difference: -0.485 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 56 Average Difference: -0.041 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 63 Average Difference: -0.180 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 122.841 1.014 RESID 2 (R): HA 4.475 4.475 4.541 -0.066 RESID 2 (R): CA 55.904 55.904 55.770 0.134 RESID 2 (R): H 8.472 8.472 8.488 -0.016 RESID 3 (R): N 125.147 125.147 120.866 4.281 RESID 3 (R): HA 4.284 4.284 4.575 -0.291 RESID 3 (R): CA 56.385 56.385 55.294 1.091 RESID 3 (R): H 9.078 9.078 8.436 0.642 RESID 4 (Q): N 122.134 122.134 121.434 0.700 RESID 4 (Q): HA 4.301 4.301 4.585 -0.284 RESID 4 (Q): CA 55.571 55.571 55.592 -0.021 RESID 4 (Q): CB 29.550 29.550 29.764 -0.214 RESID 4 (Q): H 8.475 8.475 8.476 -0.001 RESID 5 (R): N 124.132 124.132 120.645 3.487 RESID 5 (R): HA 4.285 4.285 4.549 -0.264 RESID 5 (R): H 8.631 8.631 8.468 0.163 RESID 6 (T): N 125.523 125.523 113.758 11.765 RESID 6 (T): HA 3.831 3.831 4.178 -0.347 RESID 6 (T): CA 64.978 64.978 63.091 1.887 RESID 6 (T): CB 69.109 69.109 68.417 0.692 RESID 6 (T): H 8.036 8.036 8.500 -0.464 RESID 7 (H): N 125.571 125.571 121.462 4.109 RESID 7 (H): HA 4.761 4.761 4.425 0.336 RESID 7 (H): CB 28.769 28.769 27.500 1.269 RESID 7 (H): H 8.690 8.690 8.073 0.617 RESID 8 (F): N 126.330 126.330 122.101 4.229 RESID 8 (F): HA 4.834 4.834 5.275 -0.441 RESID 8 (F): CB 40.533 40.533 42.019 -1.486 RESID 8 (F): H 8.703 8.703 7.732 0.971 RESID 9 (T): N 113.642 113.642 114.579 -0.937 RESID 9 (T): HA 4.542 4.542 4.794 -0.252 RESID 9 (T): CA 60.379 60.379 60.174 0.205 RESID 9 (T): H 9.165 9.165 8.914 0.251 RESID 10 (S): N 116.602 116.602 117.998 -1.396 RESID 10 (S): HA 4.187 4.187 4.131 0.056 RESID 10 (S): CA 61.887 61.887 62.207 -0.320 RESID 10 (S): CB 62.286 62.286 62.888 -0.602 RESID 10 (S): H 9.188 9.188 8.783 0.405 RESID 11 (Q): N 120.969 120.969 120.098 0.871 RESID 11 (Q): HA 4.053 4.053 4.114 -0.061 RESID 11 (Q): CA 59.578 59.578 58.212 1.366 RESID 11 (Q): CB 27.914 27.914 28.116 -0.202 RESID 11 (Q): H 8.415 8.415 8.400 0.015 RESID 12 (Q): N 119.255 119.255 117.642 1.613 RESID 12 (Q): HA 3.833 3.833 4.046 -0.213 RESID 12 (Q): CA 59.436 59.436 58.526 0.910 RESID 12 (Q): CB 27.965 27.965 29.357 -1.392 RESID 12 (Q): H 7.799 7.799 7.506 0.293 RESID 13 (L): N 117.041 117.041 120.876 -3.835 RESID 13 (L): HA 3.616 3.616 3.628 -0.012 RESID 13 (L): CA 57.893 57.893 57.731 0.162 RESID 13 (L): CB 41.606 41.606 41.483 0.123 RESID 13 (L): H 8.299 8.299 8.597 -0.298 RESID 14 (Q): N 118.025 118.025 116.388 1.637 RESID 14 (Q): HA 3.992 3.992 4.071 -0.079 RESID 14 (Q): CA 59.157 59.157 57.896 1.261 RESID 14 (Q): CB 28.507 28.507 28.216 0.291 RESID 14 (Q): H 8.160 8.160 7.988 0.172 RESID 15 (E): N 119.789 119.789 118.261 1.528 RESID 15 (E): HA 4.181 4.181 4.468 -0.287 RESID 15 (E): CA 58.538 58.538 56.703 1.835 RESID 15 (E): CB 29.450 29.450 30.698 -1.248 RESID 15 (E): H 7.582 7.582 7.698 -0.116 RESID 16 (L): N 123.483 123.483 121.465 2.018 RESID 16 (L): HA 3.513 3.513 3.780 -0.267 RESID 16 (L): CA 58.570 58.570 58.601 -0.031 RESID 16 (L): CB 37.866 37.866 40.934 -3.068 RESID 16 (L): H 8.313 8.313 7.647 0.666 RESID 17 (E): N 119.146 119.146 118.897 0.249 RESID 17 (E): HA 4.405 4.405 4.158 0.247 RESID 17 (E): CA 58.930 58.930 59.553 -0.623 RESID 17 (E): H 8.257 8.257 8.595 -0.338 RESID 18 (A): N 120.611 120.611 120.511 0.100 RESID 18 (A): HA 4.180 4.180 4.237 -0.057 RESID 18 (A): CA 55.184 55.184 54.519 0.665 RESID 18 (A): CB 18.014 18.014 18.134 -0.120 RESID 18 (A): H 7.954 7.954 8.340 -0.386 RESID 19 (T): N 113.517 113.517 114.334 -0.817 RESID 19 (T): HA 4.103 4.103 4.447 -0.344 RESID 19 (T): CA 66.956 66.956 65.331 1.625 RESID 19 (T): CB 68.338 68.338 69.778 -1.440 RESID 19 (T): H 7.940 7.940 7.420 0.520 RESID 20 (F): N 125.431 125.431 123.738 1.693 RESID 20 (F): HA 4.373 4.373 4.752 -0.379 RESID 20 (F): CA 61.742 61.742 61.072 0.671 RESID 20 (F): H 8.839 8.839 8.526 0.313 RESID 21 (Q): N 112.304 112.304 116.795 -4.491 RESID 21 (Q): HA 3.806 3.806 4.150 -0.344 RESID 21 (Q): CA 57.406 57.406 57.929 -0.523 RESID 21 (Q): CB 28.151 28.151 28.796 -0.645 RESID 21 (Q): H 7.921 7.921 8.210 -0.289 RESID 22 (R): N 116.707 116.707 114.822 1.885 RESID 22 (R): HA 4.364 4.364 4.530 -0.166 RESID 22 (R): CA 57.145 57.145 56.081 1.064 RESID 22 (R): CB 31.565 31.565 32.776 -1.212 RESID 22 (R): H 7.408 7.408 8.136 -0.728 RESID 23 (N): N 119.274 119.274 119.081 0.193 RESID 23 (N): HA 4.483 4.483 4.882 -0.399 RESID 23 (N): CA 52.834 52.834 52.679 0.155 RESID 23 (N): CB 38.563 38.563 40.716 -2.153 RESID 23 (N): H 8.251 8.251 8.302 -0.051 RESID 24 (R): N 121.408 121.408 121.074 0.334 RESID 24 (R): HA 3.800 3.800 4.400 -0.600 RESID 24 (R): CA 57.646 57.646 56.401 1.244 RESID 24 (R): CB 31.003 31.003 30.807 0.196 RESID 24 (R): H 8.400 8.400 8.686 -0.286 RESID 25 (Y): N 113.992 113.992 118.587 -4.595 RESID 25 (Y): HA 4.658 4.658 4.915 -0.257 RESID 25 (Y): CA 55.691 55.691 55.124 0.567 RESID 25 (Y): CB 39.135 39.135 37.501 1.634 RESID 25 (Y): H 7.734 7.734 8.219 -0.485 RESID 26 (P): HA 4.411 4.411 4.326 0.085 RESID 26 (P): CA 62.665 62.665 62.766 -0.101 RESID 26 (P): CB 31.053 31.053 32.182 -1.129 RESID 27 (D): N 124.189 124.189 122.431 1.758 RESID 27 (D): HA 4.494 4.494 4.511 -0.017 RESID 27 (D): CA 52.530 52.530 53.688 -1.158 RESID 27 (D): CB 40.573 40.573 42.871 -2.298 RESID 27 (D): H 8.467 8.467 8.519 -0.052 RESID 28 (M): N 119.367 119.367 122.939 -3.572 RESID 28 (M): HA 3.861 3.861 4.011 -0.150 RESID 28 (M): CA 60.361 60.361 58.618 1.743 RESID 28 (M): CB 32.022 32.022 32.379 -0.357 RESID 28 (M): H 8.687 8.687 8.554 0.133 RESID 29 (S): N 113.279 113.279 114.399 -1.120 RESID 29 (S): HA 4.245 4.245 4.259 -0.014 RESID 29 (S): CA 61.815 61.815 61.343 0.472 RESID 29 (S): CB 62.447 62.447 62.740 -0.293 RESID 29 (S): H 8.387 8.387 8.851 -0.464 RESID 30 (T): N 120.829 120.829 119.828 1.001 RESID 30 (T): HA 4.004 4.004 4.258 -0.254 RESID 30 (T): CA 66.957 66.957 66.118 0.839 RESID 30 (T): CB 67.626 67.626 68.745 -1.119 RESID 30 (T): H 8.406 8.406 7.623 0.783 RESID 31 (R): N 120.944 120.944 121.414 -0.470 RESID 31 (R): HA 3.870 3.870 3.986 -0.116 RESID 31 (R): CA 61.158 61.158 59.942 1.216 RESID 31 (R): CB 32.455 32.455 30.183 2.272 RESID 31 (R): H 8.955 8.955 8.522 0.433 RESID 32 (E): N 118.711 118.711 119.099 -0.388 RESID 32 (E): HA 3.993 3.993 4.013 -0.020 RESID 32 (E): CA 59.831 59.831 59.214 0.617 RESID 32 (E): CB 29.233 29.233 28.913 0.320 RESID 32 (E): H 8.608 8.608 8.578 0.030 RESID 33 (E): N 121.133 121.133 120.272 0.861 RESID 33 (E): HA 3.997 3.997 3.625 0.372 RESID 33 (E): CA 59.692 59.692 58.430 1.262 RESID 33 (E): CB 29.352 29.352 29.459 -0.107 RESID 33 (E): H 7.639 7.639 7.369 0.270 RESID 34 (I): N 119.761 119.761 120.398 -0.637 RESID 34 (I): HA 3.631 3.631 3.631 0.000 RESID 34 (I): CA 64.728 64.728 65.653 -0.925 RESID 34 (I): CB 38.531 38.531 37.682 0.849 RESID 34 (I): H 8.415 8.415 8.293 0.122 RESID 35 (A): N 124.272 124.272 122.851 1.421 RESID 35 (A): HA 3.681 3.681 4.137 -0.456 RESID 35 (A): CA 55.709 55.709 54.850 0.859 RESID 35 (A): CB 16.951 16.951 18.419 -1.468 RESID 35 (A): H 8.551 8.551 7.852 0.699 RESID 36 (V): N 118.330 118.330 118.162 0.168 RESID 36 (V): HA 3.818 3.818 3.642 0.176 RESID 36 (V): CA 66.484 66.484 66.191 0.294 RESID 36 (V): CB 31.585 31.585 30.841 0.744 RESID 36 (V): H 7.791 7.791 7.472 0.319 RESID 37 (W): N 120.237 120.237 120.113 0.124 RESID 37 (W): HA 4.631 4.631 4.406 0.225 RESID 37 (W): CA 59.100 59.100 58.757 0.343 RESID 37 (W): CB 29.815 29.815 29.584 0.232 RESID 37 (W): H 8.109 8.109 7.771 0.338 RESID 38 (T): N 104.809 104.809 107.837 -3.028 RESID 38 (T): HA 4.374 4.374 4.326 0.048 RESID 38 (T): CA 61.723 61.723 62.519 -0.796 RESID 38 (T): CB 71.088 71.088 69.736 1.352 RESID 38 (T): H 8.011 8.011 8.038 -0.027 RESID 39 (N): N 118.978 118.978 118.899 0.079 RESID 39 (N): HA 4.534 4.534 4.427 0.107 RESID 39 (N): CA 54.907 54.907 54.291 0.616 RESID 39 (N): CB 37.285 37.285 37.356 -0.071 RESID 39 (N): H 7.925 7.925 7.998 -0.073 RESID 40 (L): N 120.124 120.124 117.931 2.193 RESID 40 (L): HA 5.045 5.045 4.374 0.671 RESID 40 (L): CA 53.068 53.068 54.835 -1.767 RESID 40 (L): CB 47.111 47.111 43.100 4.011 RESID 40 (L): H 8.635 8.635 7.785 0.850 RESID 41 (T): N 106.690 106.690 108.543 -1.853 RESID 41 (T): HA 4.715 4.715 4.531 0.184 RESID 41 (T): CA 59.511 59.511 59.552 -0.041 RESID 41 (T): CB 71.419 71.419 70.882 0.537 RESID 41 (T): H 7.081 7.081 7.903 -0.822 RESID 42 (E): N 124.087 124.087 122.452 1.635 RESID 42 (E): HA 3.630 3.630 3.956 -0.326 RESID 42 (E): CA 61.533 61.533 60.431 1.102 RESID 42 (E): CB 28.416 28.416 29.294 -0.878 RESID 42 (E): H 9.452 9.452 8.959 0.493 RESID 43 (A): N 119.687 119.687 121.811 -2.124 RESID 43 (A): HA 4.010 4.010 4.156 -0.146 RESID 43 (A): CA 55.619 55.619 55.217 0.403 RESID 43 (A): CB 18.599 18.599 18.134 0.465 RESID 43 (A): H 8.467 8.467 8.513 -0.046 RESID 44 (R): N 116.856 116.856 118.232 -1.376 RESID 44 (R): HA 4.313 4.313 4.249 0.064 RESID 44 (R): CA 59.034 59.034 58.344 0.690 RESID 44 (R): CB 31.485 31.485 29.699 1.786 RESID 44 (R): H 7.657 7.657 7.637 0.020 RESID 45 (V): N 120.046 120.046 120.772 -0.726 RESID 45 (V): HA 3.764 3.764 3.893 -0.129 RESID 45 (V): CA 67.308 67.308 66.322 0.986 RESID 45 (V): CB 32.535 32.535 31.049 1.486 RESID 45 (V): H 8.008 8.008 8.275 -0.267 RESID 46 (R): N 121.544 121.544 120.754 0.790 RESID 46 (R): HA 3.934 3.934 4.081 -0.147 RESID 46 (R): CA 60.608 60.608 60.410 0.198 RESID 46 (R): CB 30.569 30.569 30.354 0.215 RESID 46 (R): H 9.432 9.432 8.432 1.000 RESID 47 (V): N 120.747 120.747 119.101 1.646 RESID 47 (V): HA 3.642 3.642 3.722 -0.080 RESID 47 (V): CA 67.087 67.087 66.538 0.549 RESID 47 (V): CB 32.467 32.467 31.651 0.816 RESID 47 (V): H 8.103 8.103 8.484 -0.381 RESID 48 (W): N 122.857 122.857 121.955 0.902 RESID 48 (W): HA 4.883 4.883 4.161 0.722 RESID 48 (W): H 8.430 8.430 8.082 0.348 RESID 49 (F): N 118.314 118.314 118.600 -0.286 RESID 49 (F): HA 3.715 3.715 3.980 -0.265 RESID 49 (F): CA 63.608 63.608 62.785 0.823 RESID 49 (F): CB 39.456 39.456 39.338 0.118 RESID 49 (F): H 9.045 9.045 8.664 0.381 RESID 50 (K): N 121.307 121.307 118.985 2.322 RESID 50 (K): HA 3.942 3.942 3.929 0.013 RESID 50 (K): CA 60.667 60.667 60.110 0.557 RESID 50 (K): CB 33.213 33.213 32.013 1.200 RESID 50 (K): H 7.915 7.915 8.654 -0.739 RESID 51 (N): N 119.377 119.377 119.150 0.227 RESID 51 (N): HA 4.506 4.506 4.442 0.064 RESID 51 (N): CA 56.168 56.168 55.603 0.565 RESID 51 (N): CB 38.233 38.233 37.950 0.283 RESID 51 (N): H 8.669 8.669 8.060 0.609 RESID 52 (R): N 125.530 125.530 120.203 5.327 RESID 52 (R): HA 3.682 3.682 3.544 0.138 RESID 52 (R): CB 27.575 27.575 28.929 -1.354 RESID 52 (R): H 8.851 8.851 7.881 0.970 RESID 53 (R): N 120.194 120.194 118.450 1.744 RESID 53 (R): HA 4.299 4.299 4.263 0.036 RESID 53 (R): CA 61.263 61.263 59.038 2.225 RESID 53 (R): CB 31.479 31.479 30.548 0.931 RESID 53 (R): H 8.620 8.620 7.710 0.910 RESID 54 (A): N 121.998 121.998 121.617 0.381 RESID 54 (A): HA 4.340 4.340 4.188 0.152 RESID 54 (A): CA 55.635 55.635 53.473 2.162 RESID 54 (A): CB 17.490 17.490 17.881 -0.391 RESID 54 (A): H 7.386 7.386 8.579 -1.193 RESID 55 (K): N 120.111 120.111 121.037 -0.926 RESID 55 (K): HA 4.066 4.066 3.937 0.129 RESID 55 (K): CA 59.624 59.624 59.084 0.540 RESID 55 (K): H 7.716 7.716 7.838 -0.122 RESID 56 (W): N 121.249 121.249 119.072 2.177 RESID 56 (W): HA 4.571 4.571 4.551 0.020 RESID 56 (W): CA 60.423 60.423 59.730 0.693 RESID 56 (W): CB 29.651 29.651 29.109 0.542 RESID 56 (W): H 8.362 8.362 7.663 0.699 RESID 57 (R): N 117.543 117.543 116.896 0.647 RESID 57 (R): HA 3.878 3.878 4.208 -0.330 RESID 57 (R): CA 59.707 59.707 56.579 3.128 RESID 57 (R): CB 31.292 31.292 30.227 1.065 RESID 57 (R): H 8.464 8.464 7.406 1.058 RESID 58 (K): N 118.252 118.252 118.458 -0.206 RESID 58 (K): HA 4.208 4.208 4.220 -0.012 RESID 58 (K): CA 58.299 58.299 58.111 0.188 RESID 58 (K): CB 33.132 33.132 32.922 0.209 RESID 58 (K): H 7.770 7.770 8.156 -0.386 RESID 59 (R): N 116.854 116.854 118.516 -1.662 RESID 59 (R): HA 4.403 4.403 4.400 0.003 RESID 59 (R): CA 56.217 56.217 57.479 -1.262 RESID 59 (R): CB 31.201 31.201 31.495 -0.294 RESID 59 (R): H 7.978 7.978 8.219 -0.241 RESID 60 (E): N 119.450 119.450 118.122 1.328 RESID 60 (E): HA 3.983 3.983 4.485 -0.502 RESID 60 (E): CA 56.923 56.923 55.514 1.409 RESID 60 (E): CB 30.001 30.001 29.908 0.093 RESID 60 (E): H 8.078 8.078 7.793 0.285 RESID 61 (E): N 120.134 120.134 118.911 1.223 RESID 61 (E): HA 3.774 3.774 4.043 -0.269 RESID 61 (E): CA 57.450 57.450 59.421 -1.971 RESID 61 (E): CB 29.897 29.897 29.115 0.782 RESID 61 (E): H 7.889 7.889 8.385 -0.496 RESID 62 (F): N 118.794 118.794 109.941 8.853 RESID 62 (F): HA 4.578 4.578 5.035 -0.457 RESID 62 (F): CA 56.961 56.961 57.030 -0.069 RESID 62 (F): CB 39.297 39.297 41.159 -1.862 RESID 62 (F): H 7.731 7.731 7.836 -0.105 RESID 63 (I): N 123.529 123.529 121.978 1.551 RESID 63 (I): HA 4.130 4.130 4.057 0.073 RESID 63 (I): CA 60.934 60.934 60.607 0.327 RESID 63 (I): CB 38.543 38.543 38.952 -0.409 RESID 63 (I): H 7.802 7.802 7.105 0.697 RESID 64 (V): N 125.799 125.799 125.072 0.727 RESID 64 (V): HA 4.197 4.197 3.977 0.220 RESID 64 (V): CA 62.225 62.225 63.126 -0.901 RESID 64 (V): CB 32.811 32.811 32.570 0.241 RESID 64 (V): H 8.292 8.292 8.261 0.031 RESID 65 (T): N 118.825 118.825 119.139 -0.314 RESID 65 (T): HA 4.440 4.440 4.475 -0.035 RESID 65 (T): CA 61.236 61.236 61.454 -0.218 RESID 65 (T): CB 70.114 70.114 70.036 0.078 RESID 65 (T): H 8.353 8.353 8.072 0.281 N HA C CA CB H RESID 3 (R): 4.281 -0.291 ----- 1.091 ----- 0.642 RESID 4 (Q): 0.700 -0.284 ----- -0.021 -0.214 -0.001 RESID 5 (R): 3.487 -0.264 ----- ----- ----- 0.163 RESID 6 (T): 11.765 -0.347 ----- 1.887 0.692 -0.464 RESID 7 (H): 4.109 0.336 ----- ----- 1.269 0.617 RESID 8 (F): 4.229 -0.441 ----- ----- -1.486 0.971 RESID 9 (T): -0.937 -0.252 ----- 0.205 ----- 0.251 RESID 10 (S): -1.396 0.056 ----- -0.320 -0.602 0.405 RESID 11 (Q): 0.871 -0.061 ----- 1.366 -0.202 0.015 RESID 12 (Q): 1.613 -0.213 ----- 0.910 -1.392 0.293 RESID 13 (L): -3.835 -0.012 ----- 0.162 0.123 -0.298 RESID 14 (Q): 1.637 -0.079 ----- 1.261 0.291 0.172 RESID 15 (E): 1.528 -0.287 ----- 1.835 -1.248 -0.116 RESID 16 (L): 2.018 -0.267 ----- -0.031 -3.068 0.666 RESID 17 (E): 0.249 0.247 ----- -0.623 ----- -0.338 RESID 18 (A): 0.100 -0.057 ----- 0.665 -0.120 -0.386 RESID 19 (T): -0.817 -0.344 ----- 1.625 -1.440 0.520 RESID 20 (F): 1.693 -0.379 ----- 0.671 ----- 0.313 RESID 21 (Q): -4.491 -0.344 ----- -0.523 -0.645 -0.289 RESID 22 (R): 1.885 -0.166 ----- 1.064 -1.212 -0.728 RESID 23 (N): 0.193 -0.399 ----- 0.155 -2.153 -0.051 RESID 24 (R): 0.334 -0.600 ----- 1.244 0.196 -0.286 RESID 25 (Y): -4.595 -0.257 ----- 0.567 1.634 -0.485 RESID 26 (P): ----- 0.085 ----- -0.101 -1.129 ----- RESID 27 (D): 1.758 -0.017 ----- -1.158 -2.298 -0.052 RESID 28 (M): -3.572 -0.150 ----- 1.743 -0.357 0.133 RESID 29 (S): -1.120 -0.014 ----- 0.472 -0.293 -0.464 RESID 30 (T): 1.001 -0.254 ----- 0.839 -1.119 0.783 RESID 31 (R): -0.470 -0.116 ----- 1.216 2.272 0.433 RESID 32 (E): -0.388 -0.020 ----- 0.617 0.320 0.030 RESID 33 (E): 0.861 0.372 ----- 1.262 -0.107 0.270 RESID 34 (I): -0.637 0.000 ----- -0.925 0.849 0.122 RESID 35 (A): 1.421 -0.456 ----- 0.859 -1.468 0.699 RESID 36 (V): 0.168 0.176 ----- 0.294 0.744 0.319 RESID 37 (W): 0.124 0.225 ----- 0.343 0.232 0.338 RESID 38 (T): -3.028 0.048 ----- -0.796 1.352 -0.027 RESID 39 (N): 0.079 0.107 ----- 0.616 -0.071 -0.073 RESID 40 (L): 2.193 0.671 ----- -1.767 4.011 0.850 RESID 41 (T): -1.853 0.184 ----- -0.041 0.537 -0.822 RESID 42 (E): 1.635 -0.326 ----- 1.102 -0.878 0.493 RESID 43 (A): -2.124 -0.146 ----- 0.403 0.465 -0.046 RESID 44 (R): -1.376 0.064 ----- 0.690 1.786 0.020 RESID 45 (V): -0.726 -0.129 ----- 0.986 1.486 -0.267 RESID 46 (R): 0.790 -0.147 ----- 0.198 0.215 1.000 RESID 47 (V): 1.646 -0.080 ----- 0.549 0.816 -0.381 RESID 48 (W): 0.902 0.722 ----- ----- ----- 0.348 RESID 49 (F): -0.286 -0.265 ----- 0.823 0.118 0.381 RESID 50 (K): 2.322 0.013 ----- 0.557 1.200 -0.739 RESID 51 (N): 0.227 0.064 ----- 0.565 0.283 0.609 RESID 52 (R): 5.327 0.138 ----- ----- -1.354 0.970 RESID 53 (R): 1.744 0.036 ----- 2.225 0.931 0.910 RESID 54 (A): 0.381 0.152 ----- 2.162 -0.391 -1.193 RESID 55 (K): -0.926 0.129 ----- 0.540 ----- -0.122 RESID 56 (W): 2.177 0.020 ----- 0.693 0.542 0.699 RESID 57 (R): 0.647 -0.330 ----- 3.128 1.065 1.058 RESID 58 (K): -0.206 -0.012 ----- 0.188 0.209 -0.386 RESID 59 (R): -1.662 0.003 ----- -1.262 -0.294 -0.241 RESID 60 (E): 1.328 -0.502 ----- 1.409 0.093 0.285 RESID 61 (E): 1.223 -0.269 ----- -1.971 0.782 -0.496 RESID 62 (F): 8.853 -0.457 ----- -0.069 -1.862 -0.105 RESID 63 (I): 1.551 0.073 ----- 0.327 -0.409 0.697 RESID 64 (V): 0.727 0.220 ----- -0.901 0.241 0.031 RESID 65 (T): -0.314 -0.035 ----- -0.218 0.078 0.281 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 63 Average Difference: -0.731 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 64 Average Difference: 0.078 +/- 0.257 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: 1.071 ppm Count: 59 Average Difference: -0.490 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 56 Average Difference: 0.017 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 63 Average Difference: -0.126 +/- 0.496 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 122.453 1.402 RESID 2 (R): HA 4.475 4.475 4.111 0.364 RESID 2 (R): CA 55.904 55.904 56.839 -0.935 RESID 2 (R): H 8.472 8.472 8.026 0.446 RESID 3 (R): N 125.147 125.147 122.597 2.550 RESID 3 (R): HA 4.284 4.284 4.593 -0.309 RESID 3 (R): CA 56.385 56.385 55.489 0.896 RESID 3 (R): H 9.078 9.078 8.473 0.605 RESID 4 (Q): N 122.134 122.134 122.361 -0.227 RESID 4 (Q): HA 4.301 4.301 4.154 0.147 RESID 4 (Q): CA 55.571 55.571 56.578 -1.007 RESID 4 (Q): CB 29.550 29.550 29.144 0.406 RESID 4 (Q): H 8.475 8.475 8.681 -0.206 RESID 5 (R): N 124.132 124.132 121.267 2.865 RESID 5 (R): HA 4.285 4.285 4.171 0.114 RESID 5 (R): H 8.631 8.631 8.173 0.458 RESID 6 (T): N 125.523 125.523 115.640 9.883 RESID 6 (T): HA 3.831 3.831 4.298 -0.467 RESID 6 (T): CA 64.978 64.978 61.440 3.538 RESID 6 (T): CB 69.109 69.109 69.601 -0.492 RESID 6 (T): H 8.036 8.036 8.153 -0.117 RESID 7 (H): N 125.571 125.571 123.709 1.862 RESID 7 (H): HA 4.761 4.761 4.543 0.218 RESID 7 (H): CB 28.769 28.769 30.910 -2.140 RESID 7 (H): H 8.690 8.690 8.263 0.427 RESID 8 (F): N 126.330 126.330 121.218 5.112 RESID 8 (F): HA 4.834 4.834 4.904 -0.070 RESID 8 (F): CB 40.533 40.533 41.634 -1.101 RESID 8 (F): H 8.703 8.703 7.780 0.923 RESID 9 (T): N 113.642 113.642 115.533 -1.891 RESID 9 (T): HA 4.542 4.542 4.561 -0.019 RESID 9 (T): CA 60.379 60.379 60.836 -0.457 RESID 9 (T): H 9.165 9.165 9.345 -0.180 RESID 10 (S): N 116.602 116.602 118.877 -2.275 RESID 10 (S): HA 4.187 4.187 4.208 -0.021 RESID 10 (S): CA 61.887 61.887 61.805 0.082 RESID 10 (S): CB 62.286 62.286 62.652 -0.366 RESID 10 (S): H 9.188 9.188 8.890 0.298 RESID 11 (Q): N 120.969 120.969 120.677 0.292 RESID 11 (Q): HA 4.053 4.053 4.093 -0.040 RESID 11 (Q): CA 59.578 59.578 58.370 1.208 RESID 11 (Q): CB 27.914 27.914 28.146 -0.232 RESID 11 (Q): H 8.415 8.415 8.614 -0.199 RESID 12 (Q): N 119.255 119.255 118.382 0.873 RESID 12 (Q): HA 3.833 3.833 4.020 -0.187 RESID 12 (Q): CA 59.436 59.436 58.464 0.973 RESID 12 (Q): CB 27.965 27.965 29.022 -1.057 RESID 12 (Q): H 7.799 7.799 7.407 0.392 RESID 13 (L): N 117.041 117.041 120.062 -3.021 RESID 13 (L): HA 3.616 3.616 3.538 0.078 RESID 13 (L): CA 57.893 57.893 57.334 0.559 RESID 13 (L): CB 41.606 41.606 41.643 -0.037 RESID 13 (L): H 8.299 8.299 7.931 0.368 RESID 14 (Q): N 118.025 118.025 117.903 0.122 RESID 14 (Q): HA 3.992 3.992 4.230 -0.238 RESID 14 (Q): CA 59.157 59.157 58.210 0.947 RESID 14 (Q): CB 28.507 28.507 28.037 0.470 RESID 14 (Q): H 8.160 8.160 8.347 -0.187 RESID 15 (E): N 119.789 119.789 119.089 0.700 RESID 15 (E): HA 4.181 4.181 4.230 -0.049 RESID 15 (E): CA 58.538 58.538 57.805 0.733 RESID 15 (E): CB 29.450 29.450 29.518 -0.068 RESID 15 (E): H 7.582 7.582 7.730 -0.148 RESID 16 (L): N 123.483 123.483 120.107 3.376 RESID 16 (L): HA 3.513 3.513 3.909 -0.396 RESID 16 (L): CA 58.570 58.570 57.624 0.946 RESID 16 (L): CB 37.866 37.866 40.828 -2.962 RESID 16 (L): H 8.313 8.313 7.377 0.936 RESID 17 (E): N 119.146 119.146 119.300 -0.154 RESID 17 (E): HA 4.405 4.405 4.040 0.365 RESID 17 (E): CA 58.930 58.930 59.608 -0.678 RESID 17 (E): H 8.257 8.257 7.957 0.300 RESID 18 (A): N 120.611 120.611 121.475 -0.864 RESID 18 (A): HA 4.180 4.180 4.103 0.077 RESID 18 (A): CA 55.184 55.184 54.878 0.306 RESID 18 (A): CB 18.014 18.014 18.070 -0.056 RESID 18 (A): H 7.954 7.954 7.582 0.372 RESID 19 (T): N 113.517 113.517 115.794 -2.277 RESID 19 (T): HA 4.103 4.103 4.098 0.005 RESID 19 (T): CA 66.956 66.956 66.424 0.532 RESID 19 (T): CB 68.338 68.338 69.055 -0.717 RESID 19 (T): H 7.940 7.940 7.471 0.469 RESID 20 (F): N 125.431 125.431 122.730 2.701 RESID 20 (F): HA 4.373 4.373 4.393 -0.019 RESID 20 (F): CA 61.742 61.742 60.925 0.817 RESID 20 (F): H 8.839 8.839 8.693 0.146 RESID 21 (Q): N 112.304 112.304 117.169 -4.865 RESID 21 (Q): HA 3.806 3.806 4.226 -0.420 RESID 21 (Q): CA 57.406 57.406 57.769 -0.363 RESID 21 (Q): CB 28.151 28.151 28.883 -0.732 RESID 21 (Q): H 7.921 7.921 8.274 -0.353 RESID 22 (R): N 116.707 116.707 117.300 -0.593 RESID 22 (R): HA 4.364 4.364 4.471 -0.107 RESID 22 (R): CA 57.145 57.145 56.396 0.749 RESID 22 (R): CB 31.565 31.565 31.988 -0.423 RESID 22 (R): H 7.408 7.408 7.738 -0.330 RESID 23 (N): N 119.274 119.274 119.252 0.022 RESID 23 (N): HA 4.483 4.483 4.817 -0.334 RESID 23 (N): CA 52.834 52.834 52.945 -0.111 RESID 23 (N): CB 38.563 38.563 39.898 -1.335 RESID 23 (N): H 8.251 8.251 8.467 -0.216 RESID 24 (R): N 121.408 121.408 124.613 -3.205 RESID 24 (R): HA 3.800 3.800 3.625 0.175 RESID 24 (R): CA 57.646 57.646 57.167 0.479 RESID 24 (R): CB 31.003 31.003 29.656 1.347 RESID 24 (R): H 8.400 8.400 8.459 -0.059 RESID 25 (Y): N 113.992 113.992 117.771 -3.779 RESID 25 (Y): HA 4.658 4.658 4.763 -0.105 RESID 25 (Y): CA 55.691 55.691 54.965 0.727 RESID 25 (Y): CB 39.135 39.135 38.598 0.537 RESID 25 (Y): H 7.734 7.734 7.802 -0.068 RESID 26 (P): HA 4.411 4.411 4.359 0.052 RESID 26 (P): CA 62.665 62.665 62.634 0.031 RESID 26 (P): CB 31.053 31.053 32.222 -1.169 RESID 27 (D): N 124.189 124.189 125.045 -0.856 RESID 27 (D): HA 4.494 4.494 4.626 -0.132 RESID 27 (D): CA 52.530 52.530 53.843 -1.313 RESID 27 (D): CB 40.573 40.573 42.582 -2.009 RESID 27 (D): H 8.467 8.467 8.440 0.027 RESID 28 (M): N 119.367 119.367 120.497 -1.130 RESID 28 (M): HA 3.861 3.861 4.041 -0.180 RESID 28 (M): CA 60.361 60.361 59.609 0.751 RESID 28 (M): CB 32.022 32.022 31.979 0.043 RESID 28 (M): H 8.687 8.687 8.505 0.182 RESID 29 (S): N 113.279 113.279 114.193 -0.914 RESID 29 (S): HA 4.245 4.245 4.138 0.107 RESID 29 (S): CA 61.815 61.815 60.747 1.068 RESID 29 (S): CB 62.447 62.447 62.585 -0.138 RESID 29 (S): H 8.387 8.387 8.456 -0.068 RESID 30 (T): N 120.829 120.829 120.047 0.782 RESID 30 (T): HA 4.004 4.004 4.248 -0.244 RESID 30 (T): CA 66.957 66.957 65.738 1.219 RESID 30 (T): CB 67.626 67.626 69.029 -1.403 RESID 30 (T): H 8.406 8.406 7.528 0.878 RESID 31 (R): N 120.944 120.944 120.965 -0.021 RESID 31 (R): HA 3.870 3.870 3.863 0.007 RESID 31 (R): CA 61.158 61.158 59.974 1.184 RESID 31 (R): CB 32.455 32.455 30.083 2.372 RESID 31 (R): H 8.955 8.955 8.587 0.368 RESID 32 (E): N 118.711 118.711 119.105 -0.394 RESID 32 (E): HA 3.993 3.993 3.990 0.003 RESID 32 (E): CA 59.831 59.831 59.152 0.679 RESID 32 (E): CB 29.233 29.233 28.904 0.329 RESID 32 (E): H 8.608 8.608 8.464 0.144 RESID 33 (E): N 121.133 121.133 120.398 0.735 RESID 33 (E): HA 3.997 3.997 3.549 0.448 RESID 33 (E): CA 59.692 59.692 58.694 0.998 RESID 33 (E): CB 29.352 29.352 29.345 0.007 RESID 33 (E): H 7.639 7.639 7.356 0.283 RESID 34 (I): N 119.761 119.761 120.064 -0.303 RESID 34 (I): HA 3.631 3.631 3.588 0.043 RESID 34 (I): CA 64.728 64.728 65.384 -0.656 RESID 34 (I): CB 38.531 38.531 37.708 0.823 RESID 34 (I): H 8.415 8.415 7.861 0.554 RESID 35 (A): N 124.272 124.272 122.818 1.454 RESID 35 (A): HA 3.681 3.681 4.151 -0.470 RESID 35 (A): CA 55.709 55.709 54.723 0.986 RESID 35 (A): CB 16.951 16.951 18.427 -1.476 RESID 35 (A): H 8.551 8.551 8.220 0.331 RESID 36 (V): N 118.330 118.330 118.468 -0.138 RESID 36 (V): HA 3.818 3.818 3.688 0.130 RESID 36 (V): CA 66.484 66.484 66.840 -0.356 RESID 36 (V): CB 31.585 31.585 31.364 0.221 RESID 36 (V): H 7.791 7.791 7.372 0.419 RESID 37 (W): N 120.237 120.237 120.215 0.022 RESID 37 (W): HA 4.631 4.631 4.403 0.228 RESID 37 (W): CA 59.100 59.100 58.861 0.239 RESID 37 (W): CB 29.815 29.815 29.548 0.267 RESID 37 (W): H 8.109 8.109 7.704 0.405 RESID 38 (T): N 104.809 104.809 108.184 -3.375 RESID 38 (T): HA 4.374 4.374 4.403 -0.029 RESID 38 (T): CA 61.723 61.723 61.851 -0.128 RESID 38 (T): CB 71.088 71.088 70.063 1.025 RESID 38 (T): H 8.011 8.011 8.019 -0.008 RESID 39 (N): N 118.978 118.978 119.067 -0.089 RESID 39 (N): HA 4.534 4.534 4.426 0.108 RESID 39 (N): CA 54.907 54.907 54.274 0.633 RESID 39 (N): CB 37.285 37.285 37.433 -0.148 RESID 39 (N): H 7.925 7.925 7.942 -0.017 RESID 40 (L): N 120.124 120.124 118.552 1.572 RESID 40 (L): HA 5.045 5.045 4.477 0.568 RESID 40 (L): CA 53.068 53.068 54.809 -1.741 RESID 40 (L): CB 47.111 47.111 43.246 3.865 RESID 40 (L): H 8.635 8.635 7.802 0.833 RESID 41 (T): N 106.690 106.690 107.554 -0.864 RESID 41 (T): HA 4.715 4.715 4.599 0.116 RESID 41 (T): CA 59.511 59.511 59.312 0.199 RESID 41 (T): CB 71.419 71.419 70.873 0.546 RESID 41 (T): H 7.081 7.081 7.899 -0.818 RESID 42 (E): N 124.087 124.087 121.643 2.444 RESID 42 (E): HA 3.630 3.630 3.936 -0.306 RESID 42 (E): CA 61.533 61.533 60.007 1.526 RESID 42 (E): CB 28.416 28.416 29.386 -0.970 RESID 42 (E): H 9.452 9.452 8.974 0.478 RESID 43 (A): N 119.687 119.687 121.799 -2.112 RESID 43 (A): HA 4.010 4.010 4.280 -0.270 RESID 43 (A): CA 55.619 55.619 54.610 1.009 RESID 43 (A): CB 18.599 18.599 18.316 0.283 RESID 43 (A): H 8.467 8.467 8.305 0.162 RESID 44 (R): N 116.856 116.856 119.457 -2.601 RESID 44 (R): HA 4.313 4.313 4.178 0.135 RESID 44 (R): CA 59.034 59.034 57.664 1.370 RESID 44 (R): CB 31.485 31.485 29.514 1.971 RESID 44 (R): H 7.657 7.657 8.022 -0.365 RESID 45 (V): N 120.046 120.046 119.640 0.406 RESID 45 (V): HA 3.764 3.764 3.673 0.091 RESID 45 (V): CA 67.308 67.308 66.548 0.760 RESID 45 (V): CB 32.535 32.535 31.184 1.351 RESID 45 (V): H 8.008 8.008 7.963 0.045 RESID 46 (R): N 121.544 121.544 119.385 2.159 RESID 46 (R): HA 3.934 3.934 3.850 0.084 RESID 46 (R): CA 60.608 60.608 59.804 0.804 RESID 46 (R): CB 30.569 30.569 29.987 0.582 RESID 46 (R): H 9.432 9.432 7.488 1.944 RESID 47 (V): N 120.747 120.747 119.131 1.616 RESID 47 (V): HA 3.642 3.642 3.795 -0.153 RESID 47 (V): CA 67.087 67.087 67.110 -0.023 RESID 47 (V): CB 32.467 32.467 31.548 0.919 RESID 47 (V): H 8.103 8.103 8.154 -0.051 RESID 48 (W): N 122.857 122.857 121.687 1.170 RESID 48 (W): HA 4.883 4.883 4.348 0.535 RESID 48 (W): H 8.430 8.430 8.539 -0.109 RESID 49 (F): N 118.314 118.314 119.575 -1.261 RESID 49 (F): HA 3.715 3.715 4.240 -0.525 RESID 49 (F): CA 63.608 63.608 61.740 1.868 RESID 49 (F): CB 39.456 39.456 38.941 0.515 RESID 49 (F): H 9.045 9.045 8.447 0.598 RESID 50 (K): N 121.307 121.307 119.254 2.053 RESID 50 (K): HA 3.942 3.942 3.983 -0.041 RESID 50 (K): CA 60.667 60.667 59.788 0.879 RESID 50 (K): CB 33.213 33.213 31.926 1.287 RESID 50 (K): H 7.915 7.915 8.467 -0.552 RESID 51 (N): N 119.377 119.377 117.736 1.641 RESID 51 (N): HA 4.506 4.506 4.519 -0.013 RESID 51 (N): CA 56.168 56.168 55.191 0.977 RESID 51 (N): CB 38.233 38.233 37.890 0.343 RESID 51 (N): H 8.669 8.669 8.343 0.326 RESID 52 (R): N 125.530 125.530 120.854 4.676 RESID 52 (R): HA 3.682 3.682 3.992 -0.310 RESID 52 (R): CB 27.575 27.575 29.473 -1.898 RESID 52 (R): H 8.851 8.851 7.470 1.381 RESID 53 (R): N 120.194 120.194 120.441 -0.247 RESID 53 (R): HA 4.299 4.299 4.014 0.285 RESID 53 (R): CA 61.263 61.263 59.552 1.711 RESID 53 (R): CB 31.479 31.479 30.112 1.367 RESID 53 (R): H 8.620 8.620 8.110 0.510 RESID 54 (A): N 121.998 121.998 121.699 0.299 RESID 54 (A): HA 4.340 4.340 4.061 0.279 RESID 54 (A): CA 55.635 55.635 55.357 0.278 RESID 54 (A): CB 17.490 17.490 18.177 -0.687 RESID 54 (A): H 7.386 7.386 8.193 -0.807 RESID 55 (K): N 120.111 120.111 117.344 2.767 RESID 55 (K): HA 4.066 4.066 3.998 0.068 RESID 55 (K): CA 59.624 59.624 58.419 1.205 RESID 55 (K): H 7.716 7.716 7.454 0.262 RESID 56 (W): N 121.249 121.249 121.681 -0.432 RESID 56 (W): HA 4.571 4.571 4.469 0.102 RESID 56 (W): CA 60.423 60.423 59.322 1.101 RESID 56 (W): CB 29.651 29.651 30.023 -0.372 RESID 56 (W): H 8.362 8.362 7.472 0.890 RESID 57 (R): N 117.543 117.543 117.771 -0.228 RESID 57 (R): HA 3.878 3.878 4.003 -0.125 RESID 57 (R): CA 59.707 59.707 58.267 1.440 RESID 57 (R): CB 31.292 31.292 29.825 1.467 RESID 57 (R): H 8.464 8.464 7.904 0.560 RESID 58 (K): N 118.252 118.252 117.495 0.757 RESID 58 (K): HA 4.208 4.208 4.254 -0.046 RESID 58 (K): CA 58.299 58.299 57.839 0.460 RESID 58 (K): CB 33.132 33.132 32.661 0.471 RESID 58 (K): H 7.770 7.770 8.146 -0.376 RESID 59 (R): N 116.854 116.854 118.759 -1.905 RESID 59 (R): HA 4.403 4.403 4.335 0.068 RESID 59 (R): CA 56.217 56.217 56.538 -0.321 RESID 59 (R): CB 31.201 31.201 32.283 -1.082 RESID 59 (R): H 7.978 7.978 7.914 0.064 RESID 60 (E): N 119.450 119.450 119.294 0.156 RESID 60 (E): HA 3.983 3.983 3.463 0.520 RESID 60 (E): CA 56.923 56.923 54.700 2.223 RESID 60 (E): CB 30.001 30.001 28.463 1.538 RESID 60 (E): H 8.078 8.078 8.055 0.023 RESID 61 (E): N 120.134 120.134 121.118 -0.984 RESID 61 (E): HA 3.774 3.774 4.006 -0.232 RESID 61 (E): CA 57.450 57.450 58.388 -0.938 RESID 61 (E): CB 29.897 29.897 29.087 0.810 RESID 61 (E): H 7.889 7.889 8.406 -0.517 RESID 62 (F): N 118.794 118.794 113.655 5.139 RESID 62 (F): HA 4.578 4.578 4.781 -0.203 RESID 62 (F): CA 56.961 56.961 55.687 1.274 RESID 62 (F): CB 39.297 39.297 39.661 -0.364 RESID 62 (F): H 7.731 7.731 6.820 0.911 RESID 63 (I): N 123.529 123.529 122.145 1.384 RESID 63 (I): HA 4.130 4.130 4.420 -0.290 RESID 63 (I): CA 60.934 60.934 60.211 0.723 RESID 63 (I): CB 38.543 38.543 41.094 -2.551 RESID 63 (I): H 7.802 7.802 7.103 0.699 RESID 64 (V): N 125.799 125.799 125.599 0.200 RESID 64 (V): HA 4.197 4.197 4.203 -0.006 RESID 64 (V): CA 62.225 62.225 62.983 -0.758 RESID 64 (V): CB 32.811 32.811 32.384 0.427 RESID 64 (V): H 8.292 8.292 8.496 -0.204 RESID 65 (T): N 118.825 118.825 121.780 -2.955 RESID 65 (T): HA 4.440 4.440 4.382 0.058 RESID 65 (T): CA 61.236 61.236 60.987 0.249 RESID 65 (T): CB 70.114 70.114 69.258 0.856 RESID 65 (T): H 8.353 8.353 8.431 -0.078 N HA C CA CB H RESID 3 (R): 2.550 -0.309 ----- 0.896 ----- 0.605 RESID 4 (Q): -0.227 0.147 ----- -1.007 0.406 -0.206 RESID 5 (R): 2.865 0.114 ----- ----- ----- 0.458 RESID 6 (T): 9.883 -0.467 ----- 3.538 -0.492 -0.117 RESID 7 (H): 1.862 0.218 ----- ----- -2.140 0.427 RESID 8 (F): 5.112 -0.070 ----- ----- -1.101 0.923 RESID 9 (T): -1.891 -0.019 ----- -0.457 ----- -0.180 RESID 10 (S): -2.275 -0.021 ----- 0.082 -0.366 0.298 RESID 11 (Q): 0.292 -0.040 ----- 1.208 -0.232 -0.199 RESID 12 (Q): 0.873 -0.187 ----- 0.973 -1.057 0.392 RESID 13 (L): -3.021 0.078 ----- 0.559 -0.037 0.368 RESID 14 (Q): 0.122 -0.238 ----- 0.947 0.470 -0.187 RESID 15 (E): 0.700 -0.049 ----- 0.733 -0.068 -0.148 RESID 16 (L): 3.376 -0.396 ----- 0.946 -2.962 0.936 RESID 17 (E): -0.154 0.365 ----- -0.678 ----- 0.300 RESID 18 (A): -0.864 0.077 ----- 0.306 -0.056 0.372 RESID 19 (T): -2.277 0.005 ----- 0.532 -0.717 0.469 RESID 20 (F): 2.701 -0.019 ----- 0.817 ----- 0.146 RESID 21 (Q): -4.865 -0.420 ----- -0.363 -0.732 -0.353 RESID 22 (R): -0.593 -0.107 ----- 0.749 -0.423 -0.330 RESID 23 (N): 0.022 -0.334 ----- -0.111 -1.335 -0.216 RESID 24 (R): -3.205 0.175 ----- 0.479 1.347 -0.059 RESID 25 (Y): -3.779 -0.105 ----- 0.727 0.537 -0.068 RESID 26 (P): ----- 0.052 ----- 0.031 -1.169 ----- RESID 27 (D): -0.856 -0.132 ----- -1.313 -2.009 0.027 RESID 28 (M): -1.130 -0.180 ----- 0.751 0.043 0.182 RESID 29 (S): -0.914 0.107 ----- 1.068 -0.138 -0.068 RESID 30 (T): 0.782 -0.244 ----- 1.219 -1.403 0.878 RESID 31 (R): -0.021 0.007 ----- 1.184 2.372 0.368 RESID 32 (E): -0.394 0.003 ----- 0.679 0.329 0.144 RESID 33 (E): 0.735 0.448 ----- 0.998 0.007 0.283 RESID 34 (I): -0.303 0.043 ----- -0.656 0.823 0.554 RESID 35 (A): 1.454 -0.470 ----- 0.986 -1.476 0.331 RESID 36 (V): -0.138 0.130 ----- -0.356 0.221 0.419 RESID 37 (W): 0.022 0.228 ----- 0.239 0.267 0.405 RESID 38 (T): -3.375 -0.029 ----- -0.128 1.025 -0.008 RESID 39 (N): -0.089 0.108 ----- 0.633 -0.148 -0.017 RESID 40 (L): 1.572 0.568 ----- -1.741 3.865 0.833 RESID 41 (T): -0.864 0.116 ----- 0.199 0.546 -0.818 RESID 42 (E): 2.444 -0.306 ----- 1.526 -0.970 0.478 RESID 43 (A): -2.112 -0.270 ----- 1.009 0.283 0.162 RESID 44 (R): -2.601 0.135 ----- 1.370 1.971 -0.365 RESID 45 (V): 0.406 0.091 ----- 0.760 1.351 0.045 RESID 46 (R): 2.159 0.084 ----- 0.804 0.582 1.944 RESID 47 (V): 1.616 -0.153 ----- -0.023 0.919 -0.051 RESID 48 (W): 1.170 0.535 ----- ----- ----- -0.109 RESID 49 (F): -1.261 -0.525 ----- 1.868 0.515 0.598 RESID 50 (K): 2.053 -0.041 ----- 0.879 1.287 -0.552 RESID 51 (N): 1.641 -0.013 ----- 0.977 0.343 0.326 RESID 52 (R): 4.676 -0.310 ----- ----- -1.898 1.381 RESID 53 (R): -0.247 0.285 ----- 1.711 1.367 0.510 RESID 54 (A): 0.299 0.279 ----- 0.278 -0.687 -0.807 RESID 55 (K): 2.767 0.068 ----- 1.205 ----- 0.262 RESID 56 (W): -0.432 0.102 ----- 1.101 -0.372 0.890 RESID 57 (R): -0.228 -0.125 ----- 1.440 1.467 0.560 RESID 58 (K): 0.757 -0.046 ----- 0.460 0.471 -0.376 RESID 59 (R): -1.905 0.068 ----- -0.321 -1.082 0.064 RESID 60 (E): 0.156 0.520 ----- 2.223 1.538 0.023 RESID 61 (E): -0.984 -0.232 ----- -0.938 0.810 -0.517 RESID 62 (F): 5.139 -0.203 ----- 1.274 -0.364 0.911 RESID 63 (I): 1.384 -0.290 ----- 0.723 -2.551 0.699 RESID 64 (V): 0.200 -0.006 ----- -0.758 0.427 -0.204 RESID 65 (T): -2.955 0.058 ----- 0.249 0.856 -0.078 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 63 Average Difference: -0.305 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 64 Average Difference: 0.012 +/- 0.244 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: 1.046 ppm Count: 59 Average Difference: -0.535 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 56 Average Difference: -0.008 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 63 Average Difference: -0.212 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 121.652 2.203 RESID 2 (R): HA 4.475 4.475 4.330 0.144 RESID 2 (R): CA 55.904 55.904 56.784 -0.880 RESID 2 (R): H 8.472 8.472 8.447 0.025 RESID 3 (R): N 125.147 125.147 120.391 4.756 RESID 3 (R): HA 4.284 4.284 4.621 -0.337 RESID 3 (R): CA 56.385 56.385 55.176 1.209 RESID 3 (R): H 9.078 9.078 8.771 0.307 RESID 4 (Q): N 122.134 122.134 120.525 1.609 RESID 4 (Q): HA 4.301 4.301 4.749 -0.448 RESID 4 (Q): CA 55.571 55.571 54.889 0.682 RESID 4 (Q): CB 29.550 29.550 30.890 -1.340 RESID 4 (Q): H 8.475 8.475 8.526 -0.051 RESID 5 (R): N 124.132 124.132 121.498 2.634 RESID 5 (R): HA 4.285 4.285 4.531 -0.246 RESID 5 (R): H 8.631 8.631 8.517 0.114 RESID 6 (T): N 125.523 125.523 115.595 9.928 RESID 6 (T): HA 3.831 3.831 3.504 0.327 RESID 6 (T): CA 64.978 64.978 62.427 2.551 RESID 6 (T): CB 69.109 69.109 68.235 0.874 RESID 6 (T): H 8.036 8.036 8.464 -0.428 RESID 7 (H): N 125.571 125.571 118.812 6.759 RESID 7 (H): HA 4.761 4.761 4.367 0.394 RESID 7 (H): CB 28.769 28.769 30.027 -1.258 RESID 7 (H): H 8.690 8.690 8.038 0.652 RESID 8 (F): N 126.330 126.330 115.873 10.457 RESID 8 (F): HA 4.834 4.834 5.071 -0.237 RESID 8 (F): CB 40.533 40.533 40.464 0.069 RESID 8 (F): H 8.703 8.703 6.889 1.814 RESID 9 (T): N 113.642 113.642 111.287 2.355 RESID 9 (T): HA 4.542 4.542 4.723 -0.181 RESID 9 (T): CA 60.379 60.379 60.295 0.084 RESID 9 (T): H 9.165 9.165 9.208 -0.043 RESID 10 (S): N 116.602 116.602 117.417 -0.815 RESID 10 (S): HA 4.187 4.187 4.102 0.085 RESID 10 (S): CA 61.887 61.887 62.860 -0.973 RESID 10 (S): CB 62.286 62.286 63.104 -0.818 RESID 10 (S): H 9.188 9.188 8.864 0.324 RESID 11 (Q): N 120.969 120.969 119.814 1.155 RESID 11 (Q): HA 4.053 4.053 4.088 -0.035 RESID 11 (Q): CA 59.578 59.578 58.206 1.372 RESID 11 (Q): CB 27.914 27.914 28.113 -0.199 RESID 11 (Q): H 8.415 8.415 8.399 0.016 RESID 12 (Q): N 119.255 119.255 118.743 0.512 RESID 12 (Q): HA 3.833 3.833 4.000 -0.167 RESID 12 (Q): CA 59.436 59.436 58.719 0.717 RESID 12 (Q): CB 27.965 27.965 28.905 -0.940 RESID 12 (Q): H 7.799 7.799 7.549 0.250 RESID 13 (L): N 117.041 117.041 120.160 -3.119 RESID 13 (L): HA 3.616 3.616 3.584 0.032 RESID 13 (L): CA 57.893 57.893 57.136 0.757 RESID 13 (L): CB 41.606 41.606 40.844 0.762 RESID 13 (L): H 8.299 8.299 8.064 0.235 RESID 14 (Q): N 118.025 118.025 118.695 -0.670 RESID 14 (Q): HA 3.992 3.992 4.145 -0.153 RESID 14 (Q): CA 59.157 59.157 58.612 0.545 RESID 14 (Q): CB 28.507 28.507 27.988 0.519 RESID 14 (Q): H 8.160 8.160 7.973 0.187 RESID 15 (E): N 119.789 119.789 119.204 0.585 RESID 15 (E): HA 4.181 4.181 4.248 -0.067 RESID 15 (E): CA 58.538 58.538 58.343 0.195 RESID 15 (E): CB 29.450 29.450 29.504 -0.054 RESID 15 (E): H 7.582 7.582 7.770 -0.188 RESID 16 (L): N 123.483 123.483 120.377 3.106 RESID 16 (L): HA 3.513 3.513 4.004 -0.491 RESID 16 (L): CA 58.570 58.570 58.351 0.219 RESID 16 (L): CB 37.866 37.866 41.004 -3.138 RESID 16 (L): H 8.313 8.313 7.337 0.976 RESID 17 (E): N 119.146 119.146 119.494 -0.348 RESID 17 (E): HA 4.405 4.405 4.208 0.197 RESID 17 (E): CA 58.930 58.930 59.568 -0.638 RESID 17 (E): H 8.257 8.257 8.545 -0.288 RESID 18 (A): N 120.611 120.611 122.624 -2.013 RESID 18 (A): HA 4.180 4.180 4.217 -0.037 RESID 18 (A): CA 55.184 55.184 54.634 0.550 RESID 18 (A): CB 18.014 18.014 18.389 -0.375 RESID 18 (A): H 7.954 7.954 7.589 0.365 RESID 19 (T): N 113.517 113.517 116.570 -3.053 RESID 19 (T): HA 4.103 4.103 4.218 -0.115 RESID 19 (T): CA 66.956 66.956 67.071 -0.115 RESID 19 (T): CB 68.338 68.338 69.126 -0.788 RESID 19 (T): H 7.940 7.940 8.013 -0.073 RESID 20 (F): N 125.431 125.431 120.991 4.440 RESID 20 (F): HA 4.373 4.373 4.875 -0.502 RESID 20 (F): CA 61.742 61.742 60.302 1.440 RESID 20 (F): H 8.839 8.839 8.343 0.496 RESID 21 (Q): N 112.304 112.304 115.703 -3.399 RESID 21 (Q): HA 3.806 3.806 4.208 -0.402 RESID 21 (Q): CA 57.406 57.406 57.304 0.102 RESID 21 (Q): CB 28.151 28.151 29.350 -1.199 RESID 21 (Q): H 7.921 7.921 7.973 -0.052 RESID 22 (R): N 116.707 116.707 116.655 0.052 RESID 22 (R): HA 4.364 4.364 4.538 -0.174 RESID 22 (R): CA 57.145 57.145 56.193 0.952 RESID 22 (R): CB 31.565 31.565 32.279 -0.714 RESID 22 (R): H 7.408 7.408 7.952 -0.544 RESID 23 (N): N 119.274 119.274 119.754 -0.480 RESID 23 (N): HA 4.483 4.483 4.921 -0.438 RESID 23 (N): CA 52.834 52.834 52.755 0.079 RESID 23 (N): CB 38.563 38.563 39.790 -1.227 RESID 23 (N): H 8.251 8.251 8.547 -0.296 RESID 24 (R): N 121.408 121.408 123.991 -2.583 RESID 24 (R): HA 3.800 3.800 4.163 -0.363 RESID 24 (R): CA 57.646 57.646 57.507 0.139 RESID 24 (R): CB 31.003 31.003 30.293 0.710 RESID 24 (R): H 8.400 8.400 8.670 -0.270 RESID 25 (Y): N 113.992 113.992 118.682 -4.690 RESID 25 (Y): HA 4.658 4.658 4.942 -0.284 RESID 25 (Y): CA 55.691 55.691 54.869 0.822 RESID 25 (Y): CB 39.135 39.135 38.060 1.075 RESID 25 (Y): H 7.734 7.734 7.901 -0.167 RESID 26 (P): HA 4.411 4.411 4.353 0.058 RESID 26 (P): CA 62.665 62.665 62.817 -0.152 RESID 26 (P): CB 31.053 31.053 32.118 -1.065 RESID 27 (D): N 124.189 124.189 122.902 1.287 RESID 27 (D): HA 4.494 4.494 4.786 -0.292 RESID 27 (D): CA 52.530 52.530 53.699 -1.169 RESID 27 (D): CB 40.573 40.573 43.381 -2.808 RESID 27 (D): H 8.467 8.467 8.364 0.103 RESID 28 (M): N 119.367 119.367 119.803 -0.436 RESID 28 (M): HA 3.861 3.861 4.083 -0.222 RESID 28 (M): CA 60.361 60.361 59.166 1.194 RESID 28 (M): CB 32.022 32.022 32.102 -0.080 RESID 28 (M): H 8.687 8.687 8.449 0.238 RESID 29 (S): N 113.279 113.279 113.241 0.038 RESID 29 (S): HA 4.245 4.245 4.291 -0.046 RESID 29 (S): CA 61.815 61.815 60.401 1.414 RESID 29 (S): CB 62.447 62.447 62.650 -0.203 RESID 29 (S): H 8.387 8.387 8.353 0.034 RESID 30 (T): N 120.829 120.829 118.601 2.228 RESID 30 (T): HA 4.004 4.004 4.764 -0.760 RESID 30 (T): CA 66.957 66.957 64.916 2.041 RESID 30 (T): CB 67.626 67.626 69.683 -2.058 RESID 30 (T): H 8.406 8.406 7.681 0.725 RESID 31 (R): N 120.944 120.944 121.913 -0.969 RESID 31 (R): HA 3.870 3.870 3.933 -0.063 RESID 31 (R): CA 61.158 61.158 59.933 1.225 RESID 31 (R): CB 32.455 32.455 30.213 2.242 RESID 31 (R): H 8.955 8.955 8.441 0.514 RESID 32 (E): N 118.711 118.711 118.749 -0.038 RESID 32 (E): HA 3.993 3.993 4.015 -0.022 RESID 32 (E): CA 59.831 59.831 59.250 0.581 RESID 32 (E): CB 29.233 29.233 28.919 0.314 RESID 32 (E): H 8.608 8.608 8.456 0.152 RESID 33 (E): N 121.133 121.133 120.526 0.607 RESID 33 (E): HA 3.997 3.997 3.496 0.501 RESID 33 (E): CA 59.692 59.692 58.557 1.135 RESID 33 (E): CB 29.352 29.352 29.178 0.174 RESID 33 (E): H 7.639 7.639 7.599 0.040 RESID 34 (I): N 119.761 119.761 119.720 0.041 RESID 34 (I): HA 3.631 3.631 3.527 0.104 RESID 34 (I): CA 64.728 64.728 65.257 -0.529 RESID 34 (I): CB 38.531 38.531 37.611 0.920 RESID 34 (I): H 8.415 8.415 7.814 0.601 RESID 35 (A): N 124.272 124.272 123.647 0.625 RESID 35 (A): HA 3.681 3.681 4.111 -0.430 RESID 35 (A): CA 55.709 55.709 55.011 0.698 RESID 35 (A): CB 16.951 16.951 18.287 -1.336 RESID 35 (A): H 8.551 8.551 7.673 0.878 RESID 36 (V): N 118.330 118.330 118.072 0.258 RESID 36 (V): HA 3.818 3.818 3.635 0.182 RESID 36 (V): CA 66.484 66.484 66.251 0.233 RESID 36 (V): CB 31.585 31.585 31.579 0.006 RESID 36 (V): H 7.791 7.791 7.227 0.564 RESID 37 (W): N 120.237 120.237 120.302 -0.065 RESID 37 (W): HA 4.631 4.631 4.397 0.234 RESID 37 (W): CA 59.100 59.100 58.770 0.330 RESID 37 (W): CB 29.815 29.815 29.670 0.145 RESID 37 (W): H 8.109 8.109 7.942 0.167 RESID 38 (T): N 104.809 104.809 107.007 -2.198 RESID 38 (T): HA 4.374 4.374 4.406 -0.032 RESID 38 (T): CA 61.723 61.723 61.998 -0.275 RESID 38 (T): CB 71.088 71.088 69.693 1.395 RESID 38 (T): H 8.011 8.011 7.784 0.227 RESID 39 (N): N 118.978 118.978 119.561 -0.583 RESID 39 (N): HA 4.534 4.534 4.355 0.179 RESID 39 (N): CA 54.907 54.907 54.452 0.455 RESID 39 (N): CB 37.285 37.285 36.552 0.733 RESID 39 (N): H 7.925 7.925 8.012 -0.087 RESID 40 (L): N 120.124 120.124 116.990 3.134 RESID 40 (L): HA 5.045 5.045 4.690 0.355 RESID 40 (L): CA 53.068 53.068 53.537 -0.469 RESID 40 (L): CB 47.111 47.111 45.003 2.108 RESID 40 (L): H 8.635 8.635 8.203 0.432 RESID 41 (T): N 106.690 106.690 109.293 -2.603 RESID 41 (T): HA 4.715 4.715 4.624 0.091 RESID 41 (T): CA 59.511 59.511 59.951 -0.440 RESID 41 (T): CB 71.419 71.419 70.660 0.759 RESID 41 (T): H 7.081 7.081 8.036 -0.955 RESID 42 (E): N 124.087 124.087 124.294 -0.207 RESID 42 (E): HA 3.630 3.630 3.911 -0.281 RESID 42 (E): CA 61.533 61.533 60.026 1.508 RESID 42 (E): CB 28.416 28.416 29.537 -1.121 RESID 42 (E): H 9.452 9.452 8.933 0.519 RESID 43 (A): N 119.687 119.687 120.917 -1.230 RESID 43 (A): HA 4.010 4.010 4.194 -0.184 RESID 43 (A): CA 55.619 55.619 54.849 0.770 RESID 43 (A): CB 18.599 18.599 18.169 0.430 RESID 43 (A): H 8.467 8.467 8.574 -0.107 RESID 44 (R): N 116.856 116.856 118.513 -1.657 RESID 44 (R): HA 4.313 4.313 4.267 0.046 RESID 44 (R): CA 59.034 59.034 57.545 1.489 RESID 44 (R): CB 31.485 31.485 29.455 2.030 RESID 44 (R): H 7.657 7.657 7.704 -0.047 RESID 45 (V): N 120.046 120.046 120.925 -0.879 RESID 45 (V): HA 3.764 3.764 3.811 -0.047 RESID 45 (V): CA 67.308 67.308 66.345 0.963 RESID 45 (V): CB 32.535 32.535 30.957 1.577 RESID 45 (V): H 8.008 8.008 7.591 0.417 RESID 46 (R): N 121.544 121.544 120.312 1.232 RESID 46 (R): HA 3.934 3.934 4.073 -0.139 RESID 46 (R): CA 60.608 60.608 60.397 0.211 RESID 46 (R): CB 30.569 30.569 30.275 0.294 RESID 46 (R): H 9.432 9.432 8.461 0.971 RESID 47 (V): N 120.747 120.747 119.117 1.630 RESID 47 (V): HA 3.642 3.642 3.743 -0.101 RESID 47 (V): CA 67.087 67.087 66.178 0.909 RESID 47 (V): CB 32.467 32.467 31.687 0.780 RESID 47 (V): H 8.103 8.103 7.782 0.321 RESID 48 (W): N 122.857 122.857 122.747 0.110 RESID 48 (W): HA 4.883 4.883 4.163 0.720 RESID 48 (W): H 8.430 8.430 8.411 0.019 RESID 49 (F): N 118.314 118.314 118.368 -0.054 RESID 49 (F): HA 3.715 3.715 3.893 -0.178 RESID 49 (F): CA 63.608 63.608 62.536 1.072 RESID 49 (F): CB 39.456 39.456 39.334 0.122 RESID 49 (F): H 9.045 9.045 8.653 0.392 RESID 50 (K): N 121.307 121.307 119.586 1.721 RESID 50 (K): HA 3.942 3.942 3.803 0.139 RESID 50 (K): CA 60.667 60.667 59.927 0.740 RESID 50 (K): CB 33.213 33.213 32.003 1.210 RESID 50 (K): H 7.915 7.915 8.635 -0.720 RESID 51 (N): N 119.377 119.377 118.873 0.504 RESID 51 (N): HA 4.506 4.506 4.346 0.160 RESID 51 (N): CA 56.168 56.168 55.978 0.190 RESID 51 (N): CB 38.233 38.233 38.505 -0.272 RESID 51 (N): H 8.669 8.669 8.424 0.245 RESID 52 (R): N 125.530 125.530 118.873 6.657 RESID 52 (R): HA 3.682 3.682 3.480 0.202 RESID 52 (R): CB 27.575 27.575 28.774 -1.199 RESID 52 (R): H 8.851 8.851 7.759 1.092 RESID 53 (R): N 120.194 120.194 116.873 3.321 RESID 53 (R): HA 4.299 4.299 3.505 0.794 RESID 53 (R): CA 61.263 61.263 57.968 3.295 RESID 53 (R): CB 31.479 31.479 29.995 1.484 RESID 53 (R): H 8.620 8.620 7.159 1.461 RESID 54 (A): N 121.998 121.998 122.418 -0.420 RESID 54 (A): HA 4.340 4.340 3.806 0.534 RESID 54 (A): CA 55.635 55.635 54.636 0.999 RESID 54 (A): CB 17.490 17.490 17.990 -0.500 RESID 54 (A): H 7.386 7.386 8.059 -0.673 RESID 55 (K): N 120.111 120.111 118.806 1.305 RESID 55 (K): HA 4.066 4.066 3.917 0.149 RESID 55 (K): CA 59.624 59.624 58.966 0.658 RESID 55 (K): H 7.716 7.716 7.784 -0.068 RESID 56 (W): N 121.249 121.249 118.463 2.786 RESID 56 (W): HA 4.571 4.571 4.354 0.217 RESID 56 (W): CA 60.423 60.423 59.067 1.356 RESID 56 (W): CB 29.651 29.651 28.211 1.440 RESID 56 (W): H 8.362 8.362 7.392 0.970 RESID 57 (R): N 117.543 117.543 120.507 -2.964 RESID 57 (R): HA 3.878 3.878 4.075 -0.197 RESID 57 (R): CA 59.707 59.707 58.842 0.865 RESID 57 (R): CB 31.292 31.292 29.510 1.782 RESID 57 (R): H 8.464 8.464 7.204 1.260 RESID 58 (K): N 118.252 118.252 118.305 -0.053 RESID 58 (K): HA 4.208 4.208 4.176 0.032 RESID 58 (K): CA 58.299 58.299 57.946 0.353 RESID 58 (K): CB 33.132 33.132 32.143 0.989 RESID 58 (K): H 7.770 7.770 8.113 -0.343 RESID 59 (R): N 116.854 116.854 117.275 -0.421 RESID 59 (R): HA 4.403 4.403 4.443 -0.040 RESID 59 (R): CA 56.217 56.217 57.038 -0.821 RESID 59 (R): CB 31.201 31.201 32.080 -0.879 RESID 59 (R): H 7.978 7.978 7.599 0.379 RESID 60 (E): N 119.450 119.450 117.178 2.272 RESID 60 (E): HA 3.983 3.983 4.591 -0.608 RESID 60 (E): CA 56.923 56.923 55.820 1.103 RESID 60 (E): CB 30.001 30.001 30.665 -0.664 RESID 60 (E): H 8.078 8.078 8.384 -0.306 RESID 61 (E): N 120.134 120.134 117.031 3.103 RESID 61 (E): HA 3.774 3.774 4.106 -0.332 RESID 61 (E): CA 57.450 57.450 59.561 -2.111 RESID 61 (E): CB 29.897 29.897 28.751 1.146 RESID 61 (E): H 7.889 7.889 8.335 -0.446 RESID 62 (F): N 118.794 118.794 111.432 7.362 RESID 62 (F): HA 4.578 4.578 4.981 -0.403 RESID 62 (F): CA 56.961 56.961 57.116 -0.155 RESID 62 (F): CB 39.297 39.297 41.179 -1.882 RESID 62 (F): H 7.731 7.731 7.576 0.155 RESID 63 (I): N 123.529 123.529 122.337 1.192 RESID 63 (I): HA 4.130 4.130 3.725 0.405 RESID 63 (I): CA 60.934 60.934 61.699 -0.765 RESID 63 (I): CB 38.543 38.543 37.922 0.621 RESID 63 (I): H 7.802 7.802 6.896 0.906 RESID 64 (V): N 125.799 125.799 125.792 0.007 RESID 64 (V): HA 4.197 4.197 3.306 0.891 RESID 64 (V): CA 62.225 62.225 61.246 0.979 RESID 64 (V): CB 32.811 32.811 33.405 -0.594 RESID 64 (V): H 8.292 8.292 7.907 0.385 RESID 65 (T): N 118.825 118.825 116.597 2.228 RESID 65 (T): HA 4.440 4.440 4.149 0.291 RESID 65 (T): CA 61.236 61.236 62.963 -1.727 RESID 65 (T): CB 70.114 70.114 68.972 1.142 RESID 65 (T): H 8.353 8.353 7.628 0.725 N HA C CA CB H RESID 3 (R): 4.756 -0.337 ----- 1.209 ----- 0.307 RESID 4 (Q): 1.609 -0.448 ----- 0.682 -1.340 -0.051 RESID 5 (R): 2.634 -0.246 ----- ----- ----- 0.114 RESID 6 (T): 9.928 0.327 ----- 2.551 0.874 -0.428 RESID 7 (H): 6.759 0.394 ----- ----- -1.258 0.652 RESID 8 (F): 10.457 -0.237 ----- ----- 0.069 1.814 RESID 9 (T): 2.355 -0.181 ----- 0.084 ----- -0.043 RESID 10 (S): -0.815 0.085 ----- -0.973 -0.818 0.324 RESID 11 (Q): 1.155 -0.035 ----- 1.372 -0.199 0.016 RESID 12 (Q): 0.512 -0.167 ----- 0.717 -0.940 0.250 RESID 13 (L): -3.119 0.032 ----- 0.757 0.762 0.235 RESID 14 (Q): -0.670 -0.153 ----- 0.545 0.519 0.187 RESID 15 (E): 0.585 -0.067 ----- 0.195 -0.054 -0.188 RESID 16 (L): 3.106 -0.491 ----- 0.219 -3.138 0.976 RESID 17 (E): -0.348 0.197 ----- -0.638 ----- -0.288 RESID 18 (A): -2.013 -0.037 ----- 0.550 -0.375 0.365 RESID 19 (T): -3.053 -0.115 ----- -0.115 -0.788 -0.073 RESID 20 (F): 4.440 -0.502 ----- 1.440 ----- 0.496 RESID 21 (Q): -3.399 -0.402 ----- 0.102 -1.199 -0.052 RESID 22 (R): 0.052 -0.174 ----- 0.952 -0.714 -0.544 RESID 23 (N): -0.480 -0.438 ----- 0.079 -1.227 -0.296 RESID 24 (R): -2.583 -0.363 ----- 0.139 0.710 -0.270 RESID 25 (Y): -4.690 -0.284 ----- 0.822 1.075 -0.167 RESID 26 (P): ----- 0.058 ----- -0.152 -1.065 ----- RESID 27 (D): 1.287 -0.292 ----- -1.169 -2.808 0.103 RESID 28 (M): -0.436 -0.222 ----- 1.194 -0.080 0.238 RESID 29 (S): 0.038 -0.046 ----- 1.414 -0.203 0.034 RESID 30 (T): 2.228 -0.760 ----- 2.041 -2.058 0.725 RESID 31 (R): -0.969 -0.063 ----- 1.225 2.242 0.514 RESID 32 (E): -0.038 -0.022 ----- 0.581 0.314 0.152 RESID 33 (E): 0.607 0.501 ----- 1.135 0.174 0.040 RESID 34 (I): 0.041 0.104 ----- -0.529 0.920 0.601 RESID 35 (A): 0.625 -0.430 ----- 0.698 -1.336 0.878 RESID 36 (V): 0.258 0.182 ----- 0.233 0.006 0.564 RESID 37 (W): -0.065 0.234 ----- 0.330 0.145 0.167 RESID 38 (T): -2.198 -0.032 ----- -0.275 1.395 0.227 RESID 39 (N): -0.583 0.179 ----- 0.455 0.733 -0.087 RESID 40 (L): 3.134 0.355 ----- -0.469 2.108 0.432 RESID 41 (T): -2.603 0.091 ----- -0.440 0.759 -0.955 RESID 42 (E): -0.207 -0.281 ----- 1.508 -1.121 0.519 RESID 43 (A): -1.230 -0.184 ----- 0.770 0.430 -0.107 RESID 44 (R): -1.657 0.046 ----- 1.489 2.030 -0.047 RESID 45 (V): -0.879 -0.047 ----- 0.963 1.577 0.417 RESID 46 (R): 1.232 -0.139 ----- 0.211 0.294 0.971 RESID 47 (V): 1.630 -0.101 ----- 0.909 0.780 0.321 RESID 48 (W): 0.110 0.720 ----- ----- ----- 0.019 RESID 49 (F): -0.054 -0.178 ----- 1.072 0.122 0.392 RESID 50 (K): 1.721 0.139 ----- 0.740 1.210 -0.720 RESID 51 (N): 0.504 0.160 ----- 0.190 -0.272 0.245 RESID 52 (R): 6.657 0.202 ----- ----- -1.199 1.092 RESID 53 (R): 3.321 0.794 ----- 3.295 1.484 1.461 RESID 54 (A): -0.420 0.534 ----- 0.999 -0.500 -0.673 RESID 55 (K): 1.305 0.149 ----- 0.658 ----- -0.068 RESID 56 (W): 2.786 0.217 ----- 1.356 1.440 0.970 RESID 57 (R): -2.964 -0.197 ----- 0.865 1.782 1.260 RESID 58 (K): -0.053 0.032 ----- 0.353 0.989 -0.343 RESID 59 (R): -0.421 -0.040 ----- -0.821 -0.879 0.379 RESID 60 (E): 2.272 -0.608 ----- 1.103 -0.664 -0.306 RESID 61 (E): 3.103 -0.332 ----- -2.111 1.146 -0.446 RESID 62 (F): 7.362 -0.403 ----- -0.155 -1.882 0.155 RESID 63 (I): 1.192 0.405 ----- -0.765 0.621 0.906 RESID 64 (V): 0.007 0.891 ----- 0.979 -0.594 0.385 RESID 65 (T): 2.228 0.291 ----- -1.727 1.142 0.725 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 63 Average Difference: -0.925 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 64 Average Difference: 0.025 +/- 0.329 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: 1.059 ppm Count: 59 Average Difference: -0.474 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 56 Average Difference: -0.020 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 63 Average Difference: -0.230 +/- 0.524 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 121.363 2.492 RESID 2 (R): HA 4.475 4.475 4.705 -0.230 RESID 2 (R): CA 55.904 55.904 55.215 0.689 RESID 2 (R): H 8.472 8.472 8.451 0.021 RESID 3 (R): N 125.147 125.147 122.407 2.740 RESID 3 (R): HA 4.284 4.284 4.579 -0.295 RESID 3 (R): CA 56.385 56.385 55.656 0.729 RESID 3 (R): H 9.078 9.078 8.427 0.651 RESID 4 (Q): N 122.134 122.134 121.273 0.861 RESID 4 (Q): HA 4.301 4.301 4.245 0.056 RESID 4 (Q): CA 55.571 55.571 56.104 -0.533 RESID 4 (Q): CB 29.550 29.550 29.128 0.422 RESID 4 (Q): H 8.475 8.475 8.392 0.083 RESID 5 (R): N 124.132 124.132 119.314 4.818 RESID 5 (R): HA 4.285 4.285 4.099 0.186 RESID 5 (R): H 8.631 8.631 8.165 0.466 RESID 6 (T): N 125.523 125.523 116.735 8.788 RESID 6 (T): HA 3.831 3.831 3.772 0.059 RESID 6 (T): CA 64.978 64.978 63.541 1.437 RESID 6 (T): CB 69.109 69.109 69.058 0.051 RESID 6 (T): H 8.036 8.036 8.130 -0.094 RESID 7 (H): N 125.571 125.571 123.063 2.508 RESID 7 (H): HA 4.761 4.761 4.549 0.212 RESID 7 (H): CB 28.769 28.769 30.427 -1.658 RESID 7 (H): H 8.690 8.690 7.729 0.961 RESID 8 (F): N 126.330 126.330 120.627 5.703 RESID 8 (F): HA 4.834 4.834 4.850 -0.016 RESID 8 (F): CB 40.533 40.533 38.409 2.124 RESID 8 (F): H 8.703 8.703 7.977 0.726 RESID 9 (T): N 113.642 113.642 114.825 -1.183 RESID 9 (T): HA 4.542 4.542 4.731 -0.189 RESID 9 (T): CA 60.379 60.379 60.307 0.072 RESID 9 (T): H 9.165 9.165 8.142 1.023 RESID 10 (S): N 116.602 116.602 116.182 0.420 RESID 10 (S): HA 4.187 4.187 4.154 0.033 RESID 10 (S): CA 61.887 61.887 60.684 1.203 RESID 10 (S): CB 62.286 62.286 62.832 -0.546 RESID 10 (S): H 9.188 9.188 8.821 0.367 RESID 11 (Q): N 120.969 120.969 120.702 0.267 RESID 11 (Q): HA 4.053 4.053 4.201 -0.148 RESID 11 (Q): CA 59.578 59.578 58.097 1.481 RESID 11 (Q): CB 27.914 27.914 28.772 -0.858 RESID 11 (Q): H 8.415 8.415 7.679 0.736 RESID 12 (Q): N 119.255 119.255 117.966 1.289 RESID 12 (Q): HA 3.833 3.833 4.151 -0.318 RESID 12 (Q): CA 59.436 59.436 57.571 1.865 RESID 12 (Q): CB 27.965 27.965 29.054 -1.089 RESID 12 (Q): H 7.799 7.799 7.503 0.296 RESID 13 (L): N 117.041 117.041 120.059 -3.018 RESID 13 (L): HA 3.616 3.616 3.746 -0.130 RESID 13 (L): CA 57.893 57.893 57.562 0.331 RESID 13 (L): CB 41.606 41.606 41.428 0.178 RESID 13 (L): H 8.299 8.299 8.515 -0.216 RESID 14 (Q): N 118.025 118.025 117.151 0.874 RESID 14 (Q): HA 3.992 3.992 4.022 -0.030 RESID 14 (Q): CA 59.157 59.157 58.606 0.551 RESID 14 (Q): CB 28.507 28.507 28.099 0.408 RESID 14 (Q): H 8.160 8.160 8.336 -0.176 RESID 15 (E): N 119.789 119.789 119.115 0.674 RESID 15 (E): HA 4.181 4.181 4.302 -0.121 RESID 15 (E): CA 58.538 58.538 57.719 0.818 RESID 15 (E): CB 29.450 29.450 29.544 -0.094 RESID 15 (E): H 7.582 7.582 7.607 -0.025 RESID 16 (L): N 123.483 123.483 120.552 2.931 RESID 16 (L): HA 3.513 3.513 4.035 -0.522 RESID 16 (L): CA 58.570 58.570 58.163 0.407 RESID 16 (L): CB 37.866 37.866 41.299 -3.433 RESID 16 (L): H 8.313 8.313 7.439 0.874 RESID 17 (E): N 119.146 119.146 119.716 -0.570 RESID 17 (E): HA 4.405 4.405 4.013 0.392 RESID 17 (E): CA 58.930 58.930 59.581 -0.651 RESID 17 (E): H 8.257 8.257 8.569 -0.312 RESID 18 (A): N 120.611 120.611 121.477 -0.866 RESID 18 (A): HA 4.180 4.180 4.146 0.034 RESID 18 (A): CA 55.184 55.184 54.891 0.293 RESID 18 (A): CB 18.014 18.014 18.064 -0.051 RESID 18 (A): H 7.954 7.954 7.656 0.298 RESID 19 (T): N 113.517 113.517 116.053 -2.536 RESID 19 (T): HA 4.103 4.103 4.126 -0.023 RESID 19 (T): CA 66.956 66.956 66.786 0.170 RESID 19 (T): CB 68.338 68.338 68.833 -0.495 RESID 19 (T): H 7.940 7.940 7.560 0.380 RESID 20 (F): N 125.431 125.431 121.268 4.163 RESID 20 (F): HA 4.373 4.373 4.663 -0.290 RESID 20 (F): CA 61.742 61.742 60.371 1.371 RESID 20 (F): H 8.839 8.839 8.368 0.471 RESID 21 (Q): N 112.304 112.304 115.994 -3.690 RESID 21 (Q): HA 3.806 3.806 4.262 -0.456 RESID 21 (Q): CA 57.406 57.406 57.498 -0.092 RESID 21 (Q): CB 28.151 28.151 28.832 -0.681 RESID 21 (Q): H 7.921 7.921 7.915 0.006 RESID 22 (R): N 116.707 116.707 116.230 0.477 RESID 22 (R): HA 4.364 4.364 4.511 -0.147 RESID 22 (R): CA 57.145 57.145 56.224 0.922 RESID 22 (R): CB 31.565 31.565 32.718 -1.153 RESID 22 (R): H 7.408 7.408 7.903 -0.495 RESID 23 (N): N 119.274 119.274 118.815 0.459 RESID 23 (N): HA 4.483 4.483 4.818 -0.335 RESID 23 (N): CA 52.834 52.834 52.717 0.117 RESID 23 (N): CB 38.563 38.563 40.181 -1.617 RESID 23 (N): H 8.251 8.251 8.395 -0.144 RESID 24 (R): N 121.408 121.408 123.167 -1.759 RESID 24 (R): HA 3.800 3.800 3.673 0.127 RESID 24 (R): CA 57.646 57.646 56.753 0.893 RESID 24 (R): CB 31.003 31.003 29.772 1.231 RESID 24 (R): H 8.400 8.400 8.547 -0.147 RESID 25 (Y): N 113.992 113.992 118.574 -4.582 RESID 25 (Y): HA 4.658 4.658 4.777 -0.118 RESID 25 (Y): CA 55.691 55.691 54.990 0.701 RESID 25 (Y): CB 39.135 39.135 38.374 0.761 RESID 25 (Y): H 7.734 7.734 8.067 -0.333 RESID 26 (P): HA 4.411 4.411 4.264 0.147 RESID 26 (P): CA 62.665 62.665 62.497 0.168 RESID 26 (P): CB 31.053 31.053 32.418 -1.365 RESID 27 (D): N 124.189 124.189 121.060 3.129 RESID 27 (D): HA 4.494 4.494 4.678 -0.184 RESID 27 (D): CA 52.530 52.530 53.413 -0.883 RESID 27 (D): CB 40.573 40.573 43.838 -3.265 RESID 27 (D): H 8.467 8.467 8.022 0.445 RESID 28 (M): N 119.367 119.367 118.389 0.978 RESID 28 (M): HA 3.861 3.861 4.197 -0.336 RESID 28 (M): CA 60.361 60.361 58.312 2.049 RESID 28 (M): CB 32.022 32.022 32.688 -0.666 RESID 28 (M): H 8.687 8.687 8.510 0.177 RESID 29 (S): N 113.279 113.279 115.639 -2.360 RESID 29 (S): HA 4.245 4.245 4.252 -0.007 RESID 29 (S): CA 61.815 61.815 61.228 0.587 RESID 29 (S): CB 62.447 62.447 62.480 -0.033 RESID 29 (S): H 8.387 8.387 8.216 0.171 RESID 30 (T): N 120.829 120.829 120.127 0.702 RESID 30 (T): HA 4.004 4.004 4.086 -0.082 RESID 30 (T): CA 66.957 66.957 66.313 0.644 RESID 30 (T): CB 67.626 67.626 68.390 -0.764 RESID 30 (T): H 8.406 8.406 8.048 0.358 RESID 31 (R): N 120.944 120.944 120.600 0.344 RESID 31 (R): HA 3.870 3.870 4.013 -0.143 RESID 31 (R): CA 61.158 61.158 59.603 1.555 RESID 31 (R): CB 32.455 32.455 30.178 2.277 RESID 31 (R): H 8.955 8.955 8.590 0.365 RESID 32 (E): N 118.711 118.711 119.730 -1.019 RESID 32 (E): HA 3.993 3.993 3.980 0.013 RESID 32 (E): CA 59.831 59.831 59.020 0.811 RESID 32 (E): CB 29.233 29.233 28.947 0.286 RESID 32 (E): H 8.608 8.608 7.971 0.637 RESID 33 (E): N 121.133 121.133 120.082 1.051 RESID 33 (E): HA 3.997 3.997 3.540 0.457 RESID 33 (E): CA 59.692 59.692 58.422 1.270 RESID 33 (E): CB 29.352 29.352 29.387 -0.035 RESID 33 (E): H 7.639 7.639 7.558 0.081 RESID 34 (I): N 119.761 119.761 119.984 -0.223 RESID 34 (I): HA 3.631 3.631 3.618 0.013 RESID 34 (I): CA 64.728 64.728 65.452 -0.724 RESID 34 (I): CB 38.531 38.531 37.822 0.709 RESID 34 (I): H 8.415 8.415 8.213 0.202 RESID 35 (A): N 124.272 124.272 120.594 3.678 RESID 35 (A): HA 3.681 3.681 4.251 -0.570 RESID 35 (A): CA 55.709 55.709 53.946 1.763 RESID 35 (A): CB 16.951 16.951 18.433 -1.482 RESID 35 (A): H 8.551 8.551 7.637 0.914 RESID 36 (V): N 118.330 118.330 118.346 -0.016 RESID 36 (V): HA 3.818 3.818 3.701 0.117 RESID 36 (V): CA 66.484 66.484 66.584 -0.100 RESID 36 (V): CB 31.585 31.585 31.413 0.172 RESID 36 (V): H 7.791 7.791 7.122 0.669 RESID 37 (W): N 120.237 120.237 121.449 -1.212 RESID 37 (W): HA 4.631 4.631 4.366 0.265 RESID 37 (W): CA 59.100 59.100 59.188 -0.088 RESID 37 (W): CB 29.815 29.815 29.503 0.312 RESID 37 (W): H 8.109 8.109 8.015 0.094 RESID 38 (T): N 104.809 104.809 107.646 -2.837 RESID 38 (T): HA 4.374 4.374 4.383 -0.009 RESID 38 (T): CA 61.723 61.723 61.667 0.056 RESID 38 (T): CB 71.088 71.088 70.084 1.004 RESID 38 (T): H 8.011 8.011 7.881 0.130 RESID 39 (N): N 118.978 118.978 119.011 -0.033 RESID 39 (N): HA 4.534 4.534 4.374 0.160 RESID 39 (N): CA 54.907 54.907 54.319 0.588 RESID 39 (N): CB 37.285 37.285 37.396 -0.111 RESID 39 (N): H 7.925 7.925 7.905 0.020 RESID 40 (L): N 120.124 120.124 118.552 1.572 RESID 40 (L): HA 5.045 5.045 4.402 0.643 RESID 40 (L): CA 53.068 53.068 54.976 -1.908 RESID 40 (L): CB 47.111 47.111 42.579 4.532 RESID 40 (L): H 8.635 8.635 7.564 1.071 RESID 41 (T): N 106.690 106.690 108.087 -1.397 RESID 41 (T): HA 4.715 4.715 4.554 0.161 RESID 41 (T): CA 59.511 59.511 59.643 -0.132 RESID 41 (T): CB 71.419 71.419 71.377 0.042 RESID 41 (T): H 7.081 7.081 7.921 -0.840 RESID 42 (E): N 124.087 124.087 123.903 0.184 RESID 42 (E): HA 3.630 3.630 4.062 -0.432 RESID 42 (E): CA 61.533 61.533 60.152 1.381 RESID 42 (E): CB 28.416 28.416 29.549 -1.133 RESID 42 (E): H 9.452 9.452 8.877 0.575 RESID 43 (A): N 119.687 119.687 121.348 -1.661 RESID 43 (A): HA 4.010 4.010 4.140 -0.130 RESID 43 (A): CA 55.619 55.619 54.934 0.685 RESID 43 (A): CB 18.599 18.599 18.197 0.402 RESID 43 (A): H 8.467 8.467 8.333 0.134 RESID 44 (R): N 116.856 116.856 117.605 -0.749 RESID 44 (R): HA 4.313 4.313 4.282 0.031 RESID 44 (R): CA 59.034 59.034 57.713 1.321 RESID 44 (R): CB 31.485 31.485 29.643 1.842 RESID 44 (R): H 7.657 7.657 7.937 -0.280 RESID 45 (V): N 120.046 120.046 120.366 -0.320 RESID 45 (V): HA 3.764 3.764 3.783 -0.019 RESID 45 (V): CA 67.308 67.308 66.648 0.660 RESID 45 (V): CB 32.535 32.535 31.279 1.256 RESID 45 (V): H 8.008 8.008 7.732 0.276 RESID 46 (R): N 121.544 121.544 120.327 1.217 RESID 46 (R): HA 3.934 3.934 4.138 -0.204 RESID 46 (R): CA 60.608 60.608 59.679 0.929 RESID 46 (R): CB 30.569 30.569 29.999 0.570 RESID 46 (R): H 9.432 9.432 7.572 1.860 RESID 47 (V): N 120.747 120.747 119.507 1.240 RESID 47 (V): HA 3.642 3.642 3.707 -0.065 RESID 47 (V): CA 67.087 67.087 66.562 0.525 RESID 47 (V): CB 32.467 32.467 31.597 0.870 RESID 47 (V): H 8.103 8.103 8.201 -0.099 RESID 48 (W): N 122.857 122.857 121.845 1.012 RESID 48 (W): HA 4.883 4.883 4.239 0.644 RESID 48 (W): H 8.430 8.430 8.304 0.126 RESID 49 (F): N 118.314 118.314 118.553 -0.239 RESID 49 (F): HA 3.715 3.715 4.175 -0.460 RESID 49 (F): CA 63.608 63.608 62.509 1.099 RESID 49 (F): CB 39.456 39.456 39.298 0.158 RESID 49 (F): H 9.045 9.045 8.884 0.161 RESID 50 (K): N 121.307 121.307 119.326 1.981 RESID 50 (K): HA 3.942 3.942 4.050 -0.108 RESID 50 (K): CA 60.667 60.667 59.795 0.872 RESID 50 (K): CB 33.213 33.213 32.038 1.175 RESID 50 (K): H 7.915 7.915 8.738 -0.823 RESID 51 (N): N 119.377 119.377 119.382 -0.005 RESID 51 (N): HA 4.506 4.506 4.477 0.029 RESID 51 (N): CA 56.168 56.168 56.057 0.111 RESID 51 (N): CB 38.233 38.233 38.139 0.094 RESID 51 (N): H 8.669 8.669 8.042 0.627 RESID 52 (R): N 125.530 125.530 120.387 5.143 RESID 52 (R): HA 3.682 3.682 3.663 0.019 RESID 52 (R): CB 27.575 27.575 29.493 -1.918 RESID 52 (R): H 8.851 8.851 8.066 0.785 RESID 53 (R): N 120.194 120.194 117.199 2.995 RESID 53 (R): HA 4.299 4.299 4.372 -0.073 RESID 53 (R): CA 61.263 61.263 58.477 2.786 RESID 53 (R): CB 31.479 31.479 30.125 1.354 RESID 53 (R): H 8.620 8.620 7.610 1.010 RESID 54 (A): N 121.998 121.998 123.396 -1.398 RESID 54 (A): HA 4.340 4.340 4.137 0.203 RESID 54 (A): CA 55.635 55.635 54.821 0.814 RESID 54 (A): CB 17.490 17.490 18.090 -0.600 RESID 54 (A): H 7.386 7.386 8.194 -0.808 RESID 55 (K): N 120.111 120.111 118.451 1.660 RESID 55 (K): HA 4.066 4.066 3.936 0.130 RESID 55 (K): CA 59.624 59.624 58.690 0.934 RESID 55 (K): H 7.716 7.716 7.989 -0.273 RESID 56 (W): N 121.249 121.249 121.399 -0.150 RESID 56 (W): HA 4.571 4.571 4.217 0.354 RESID 56 (W): CA 60.423 60.423 61.319 -0.896 RESID 56 (W): CB 29.651 29.651 28.944 0.707 RESID 56 (W): H 8.362 8.362 7.722 0.640 RESID 57 (R): N 117.543 117.543 117.722 -0.179 RESID 57 (R): HA 3.878 3.878 3.492 0.386 RESID 57 (R): CA 59.707 59.707 58.728 0.979 RESID 57 (R): CB 31.292 31.292 29.646 1.646 RESID 57 (R): H 8.464 8.464 7.742 0.722 RESID 58 (K): N 118.252 118.252 117.879 0.373 RESID 58 (K): HA 4.208 4.208 4.142 0.066 RESID 58 (K): CA 58.299 58.299 58.641 -0.342 RESID 58 (K): CB 33.132 33.132 32.234 0.898 RESID 58 (K): H 7.770 7.770 8.422 -0.652 RESID 59 (R): N 116.854 116.854 118.636 -1.782 RESID 59 (R): HA 4.403 4.403 4.331 0.072 RESID 59 (R): CA 56.217 56.217 57.868 -1.651 RESID 59 (R): CB 31.201 31.201 31.469 -0.268 RESID 59 (R): H 7.978 7.978 7.532 0.446 RESID 60 (E): N 119.450 119.450 115.732 3.718 RESID 60 (E): HA 3.983 3.983 4.540 -0.557 RESID 60 (E): CA 56.923 56.923 56.366 0.557 RESID 60 (E): CB 30.001 30.001 31.160 -1.159 RESID 60 (E): H 8.078 8.078 8.176 -0.098 RESID 61 (E): N 120.134 120.134 117.305 2.829 RESID 61 (E): HA 3.774 3.774 3.826 -0.052 RESID 61 (E): CA 57.450 57.450 59.474 -2.025 RESID 61 (E): CB 29.897 29.897 28.721 1.176 RESID 61 (E): H 7.889 7.889 8.423 -0.534 RESID 62 (F): N 118.794 118.794 112.530 6.264 RESID 62 (F): HA 4.578 4.578 4.753 -0.175 RESID 62 (F): CA 56.961 56.961 57.746 -0.785 RESID 62 (F): CB 39.297 39.297 41.067 -1.770 RESID 62 (F): H 7.731 7.731 7.885 -0.154 RESID 63 (I): N 123.529 123.529 123.612 -0.083 RESID 63 (I): HA 4.130 4.130 3.805 0.325 RESID 63 (I): CA 60.934 60.934 62.446 -1.512 RESID 63 (I): CB 38.543 38.543 37.694 0.849 RESID 63 (I): H 7.802 7.802 6.783 1.019 RESID 64 (V): N 125.799 125.799 129.838 -4.039 RESID 64 (V): HA 4.197 4.197 4.311 -0.114 RESID 64 (V): CA 62.225 62.225 61.224 1.001 RESID 64 (V): CB 32.811 32.811 34.079 -1.268 RESID 64 (V): H 8.292 8.292 8.259 0.033 RESID 65 (T): N 118.825 118.825 118.662 0.163 RESID 65 (T): HA 4.440 4.440 4.410 0.030 RESID 65 (T): CA 61.236 61.236 61.623 -0.387 RESID 65 (T): CB 70.114 70.114 69.350 0.764 RESID 65 (T): H 8.353 8.353 8.041 0.312 N HA C CA CB H RESID 3 (R): 2.740 -0.295 ----- 0.729 ----- 0.651 RESID 4 (Q): 0.861 0.056 ----- -0.533 0.422 0.083 RESID 5 (R): 4.818 0.186 ----- ----- ----- 0.466 RESID 6 (T): 8.788 0.059 ----- 1.437 0.051 -0.094 RESID 7 (H): 2.508 0.212 ----- ----- -1.658 0.961 RESID 8 (F): 5.703 -0.016 ----- ----- 2.124 0.726 RESID 9 (T): -1.183 -0.189 ----- 0.072 ----- 1.023 RESID 10 (S): 0.420 0.033 ----- 1.203 -0.546 0.367 RESID 11 (Q): 0.267 -0.148 ----- 1.481 -0.858 0.736 RESID 12 (Q): 1.289 -0.318 ----- 1.865 -1.089 0.296 RESID 13 (L): -3.018 -0.130 ----- 0.331 0.178 -0.216 RESID 14 (Q): 0.874 -0.030 ----- 0.551 0.408 -0.176 RESID 15 (E): 0.674 -0.121 ----- 0.818 -0.094 -0.025 RESID 16 (L): 2.931 -0.522 ----- 0.407 -3.433 0.874 RESID 17 (E): -0.570 0.392 ----- -0.651 ----- -0.312 RESID 18 (A): -0.866 0.034 ----- 0.293 -0.051 0.298 RESID 19 (T): -2.536 -0.023 ----- 0.170 -0.495 0.380 RESID 20 (F): 4.163 -0.290 ----- 1.371 ----- 0.471 RESID 21 (Q): -3.690 -0.456 ----- -0.092 -0.681 0.006 RESID 22 (R): 0.477 -0.147 ----- 0.922 -1.153 -0.495 RESID 23 (N): 0.459 -0.335 ----- 0.117 -1.617 -0.144 RESID 24 (R): -1.759 0.127 ----- 0.893 1.231 -0.147 RESID 25 (Y): -4.582 -0.118 ----- 0.701 0.761 -0.333 RESID 26 (P): ----- 0.147 ----- 0.168 -1.365 ----- RESID 27 (D): 3.129 -0.184 ----- -0.883 -3.265 0.445 RESID 28 (M): 0.978 -0.336 ----- 2.049 -0.666 0.177 RESID 29 (S): -2.360 -0.007 ----- 0.587 -0.033 0.171 RESID 30 (T): 0.702 -0.082 ----- 0.644 -0.764 0.358 RESID 31 (R): 0.344 -0.143 ----- 1.555 2.277 0.365 RESID 32 (E): -1.019 0.013 ----- 0.811 0.286 0.637 RESID 33 (E): 1.051 0.457 ----- 1.270 -0.035 0.081 RESID 34 (I): -0.223 0.013 ----- -0.724 0.709 0.202 RESID 35 (A): 3.678 -0.570 ----- 1.763 -1.482 0.914 RESID 36 (V): -0.016 0.117 ----- -0.100 0.172 0.669 RESID 37 (W): -1.212 0.265 ----- -0.088 0.312 0.094 RESID 38 (T): -2.837 -0.009 ----- 0.056 1.004 0.130 RESID 39 (N): -0.033 0.160 ----- 0.588 -0.111 0.020 RESID 40 (L): 1.572 0.643 ----- -1.908 4.532 1.071 RESID 41 (T): -1.397 0.161 ----- -0.132 0.042 -0.840 RESID 42 (E): 0.184 -0.432 ----- 1.381 -1.133 0.575 RESID 43 (A): -1.661 -0.130 ----- 0.685 0.402 0.134 RESID 44 (R): -0.749 0.031 ----- 1.321 1.842 -0.280 RESID 45 (V): -0.320 -0.019 ----- 0.660 1.256 0.276 RESID 46 (R): 1.217 -0.204 ----- 0.929 0.570 1.860 RESID 47 (V): 1.240 -0.065 ----- 0.525 0.870 -0.099 RESID 48 (W): 1.012 0.644 ----- ----- ----- 0.126 RESID 49 (F): -0.239 -0.460 ----- 1.099 0.158 0.161 RESID 50 (K): 1.981 -0.108 ----- 0.872 1.175 -0.823 RESID 51 (N): -0.005 0.029 ----- 0.111 0.094 0.627 RESID 52 (R): 5.143 0.019 ----- ----- -1.918 0.785 RESID 53 (R): 2.995 -0.073 ----- 2.786 1.354 1.010 RESID 54 (A): -1.398 0.203 ----- 0.814 -0.600 -0.808 RESID 55 (K): 1.660 0.130 ----- 0.934 ----- -0.273 RESID 56 (W): -0.150 0.354 ----- -0.896 0.707 0.640 RESID 57 (R): -0.179 0.386 ----- 0.979 1.646 0.722 RESID 58 (K): 0.373 0.066 ----- -0.342 0.898 -0.652 RESID 59 (R): -1.782 0.072 ----- -1.651 -0.268 0.446 RESID 60 (E): 3.718 -0.557 ----- 0.557 -1.159 -0.098 RESID 61 (E): 2.829 -0.052 ----- -2.025 1.176 -0.534 RESID 62 (F): 6.264 -0.175 ----- -0.785 -1.770 -0.154 RESID 63 (I): -0.083 0.325 ----- -1.512 0.849 1.019 RESID 64 (V): -4.039 -0.114 ----- 1.001 -1.268 0.033 RESID 65 (T): 0.163 0.030 ----- -0.387 0.764 0.312 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 63 Average Difference: -0.663 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 64 Average Difference: 0.027 +/- 0.259 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: 1.045 ppm Count: 59 Average Difference: -0.432 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 56 Average Difference: -0.014 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 63 Average Difference: -0.237 +/- 0.520 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 119.282 4.573 RESID 2 (R): HA 4.475 4.475 4.758 -0.283 RESID 2 (R): CA 55.904 55.904 55.564 0.340 RESID 2 (R): H 8.472 8.472 8.519 -0.047 RESID 3 (R): N 125.147 125.147 121.499 3.648 RESID 3 (R): HA 4.284 4.284 4.350 -0.066 RESID 3 (R): CA 56.385 56.385 56.656 -0.271 RESID 3 (R): H 9.078 9.078 8.577 0.501 RESID 4 (Q): N 122.134 122.134 120.399 1.735 RESID 4 (Q): HA 4.301 4.301 4.808 -0.507 RESID 4 (Q): CA 55.571 55.571 54.815 0.756 RESID 4 (Q): CB 29.550 29.550 31.544 -1.994 RESID 4 (Q): H 8.475 8.475 8.365 0.110 RESID 5 (R): N 124.132 124.132 120.033 4.099 RESID 5 (R): HA 4.285 4.285 4.725 -0.440 RESID 5 (R): H 8.631 8.631 8.501 0.130 RESID 6 (T): N 125.523 125.523 116.703 8.820 RESID 6 (T): HA 3.831 3.831 3.915 -0.084 RESID 6 (T): CA 64.978 64.978 63.130 1.848 RESID 6 (T): CB 69.109 69.109 68.989 0.120 RESID 6 (T): H 8.036 8.036 8.055 -0.019 RESID 7 (H): N 125.571 125.571 121.852 3.719 RESID 7 (H): HA 4.761 4.761 4.600 0.161 RESID 7 (H): CB 28.769 28.769 30.541 -1.772 RESID 7 (H): H 8.690 8.690 7.907 0.783 RESID 8 (F): N 126.330 126.330 120.654 5.676 RESID 8 (F): HA 4.834 4.834 4.931 -0.097 RESID 8 (F): CB 40.533 40.533 39.784 0.749 RESID 8 (F): H 8.703 8.703 7.474 1.229 RESID 9 (T): N 113.642 113.642 113.140 0.502 RESID 9 (T): HA 4.542 4.542 4.853 -0.311 RESID 9 (T): CA 60.379 60.379 60.330 0.049 RESID 9 (T): H 9.165 9.165 9.017 0.148 RESID 10 (S): N 116.602 116.602 118.067 -1.465 RESID 10 (S): HA 4.187 4.187 4.107 0.080 RESID 10 (S): CA 61.887 61.887 61.730 0.157 RESID 10 (S): CB 62.286 62.286 62.973 -0.687 RESID 10 (S): H 9.188 9.188 8.825 0.363 RESID 11 (Q): N 120.969 120.969 120.629 0.340 RESID 11 (Q): HA 4.053 4.053 4.109 -0.056 RESID 11 (Q): CA 59.578 59.578 58.320 1.258 RESID 11 (Q): CB 27.914 27.914 28.199 -0.285 RESID 11 (Q): H 8.415 8.415 8.362 0.053 RESID 12 (Q): N 119.255 119.255 119.457 -0.202 RESID 12 (Q): HA 3.833 3.833 3.994 -0.162 RESID 12 (Q): CA 59.436 59.436 58.647 0.789 RESID 12 (Q): CB 27.965 27.965 28.901 -0.936 RESID 12 (Q): H 7.799 7.799 7.441 0.358 RESID 13 (L): N 117.041 117.041 119.802 -2.761 RESID 13 (L): HA 3.616 3.616 3.684 -0.068 RESID 13 (L): CA 57.893 57.893 57.530 0.363 RESID 13 (L): CB 41.606 41.606 41.361 0.245 RESID 13 (L): H 8.299 8.299 8.373 -0.074 RESID 14 (Q): N 118.025 118.025 118.177 -0.152 RESID 14 (Q): HA 3.992 3.992 4.158 -0.166 RESID 14 (Q): CA 59.157 59.157 58.684 0.473 RESID 14 (Q): CB 28.507 28.507 27.972 0.535 RESID 14 (Q): H 8.160 8.160 7.990 0.170 RESID 15 (E): N 119.789 119.789 120.240 -0.451 RESID 15 (E): HA 4.181 4.181 4.184 -0.003 RESID 15 (E): CA 58.538 58.538 58.420 0.117 RESID 15 (E): CB 29.450 29.450 29.446 0.004 RESID 15 (E): H 7.582 7.582 7.585 -0.003 RESID 16 (L): N 123.483 123.483 119.595 3.888 RESID 16 (L): HA 3.513 3.513 3.681 -0.168 RESID 16 (L): CA 58.570 58.570 58.395 0.175 RESID 16 (L): CB 37.866 37.866 40.855 -2.989 RESID 16 (L): H 8.313 8.313 7.282 1.031 RESID 17 (E): N 119.146 119.146 118.667 0.479 RESID 17 (E): HA 4.405 4.405 4.358 0.047 RESID 17 (E): CA 58.930 58.930 58.987 -0.057 RESID 17 (E): H 8.257 8.257 8.662 -0.405 RESID 18 (A): N 120.611 120.611 123.273 -2.662 RESID 18 (A): HA 4.180 4.180 4.216 -0.036 RESID 18 (A): CA 55.184 55.184 54.951 0.233 RESID 18 (A): CB 18.014 18.014 18.243 -0.229 RESID 18 (A): H 7.954 7.954 7.890 0.064 RESID 19 (T): N 113.517 113.517 116.082 -2.565 RESID 19 (T): HA 4.103 4.103 4.120 -0.017 RESID 19 (T): CA 66.956 66.956 66.687 0.269 RESID 19 (T): CB 68.338 68.338 68.920 -0.582 RESID 19 (T): H 7.940 7.940 7.946 -0.006 RESID 20 (F): N 125.431 125.431 120.731 4.700 RESID 20 (F): HA 4.373 4.373 4.752 -0.379 RESID 20 (F): CA 61.742 61.742 61.086 0.656 RESID 20 (F): H 8.839 8.839 8.630 0.209 RESID 21 (Q): N 112.304 112.304 117.198 -4.894 RESID 21 (Q): HA 3.806 3.806 4.048 -0.242 RESID 21 (Q): CA 57.406 57.406 57.906 -0.500 RESID 21 (Q): CB 28.151 28.151 28.562 -0.411 RESID 21 (Q): H 7.921 7.921 7.974 -0.053 RESID 22 (R): N 116.707 116.707 117.449 -0.742 RESID 22 (R): HA 4.364 4.364 4.387 -0.023 RESID 22 (R): CA 57.145 57.145 56.160 0.985 RESID 22 (R): CB 31.565 31.565 31.755 -0.190 RESID 22 (R): H 7.408 7.408 7.832 -0.424 RESID 23 (N): N 119.274 119.274 119.088 0.186 RESID 23 (N): HA 4.483 4.483 4.809 -0.326 RESID 23 (N): CA 52.834 52.834 52.144 0.690 RESID 23 (N): CB 38.563 38.563 39.823 -1.260 RESID 23 (N): H 8.251 8.251 8.363 -0.112 RESID 24 (R): N 121.408 121.408 124.365 -2.957 RESID 24 (R): HA 3.800 3.800 4.146 -0.346 RESID 24 (R): CA 57.646 57.646 57.293 0.353 RESID 24 (R): CB 31.003 31.003 29.817 1.186 RESID 24 (R): H 8.400 8.400 8.267 0.133 RESID 25 (Y): N 113.992 113.992 118.188 -4.196 RESID 25 (Y): HA 4.658 4.658 4.809 -0.151 RESID 25 (Y): CA 55.691 55.691 53.876 1.815 RESID 25 (Y): CB 39.135 39.135 38.293 0.842 RESID 25 (Y): H 7.734 7.734 7.677 0.057 RESID 26 (P): HA 4.411 4.411 4.473 -0.062 RESID 26 (P): CA 62.665 62.665 62.489 0.176 RESID 26 (P): CB 31.053 31.053 32.254 -1.201 RESID 27 (D): N 124.189 124.189 120.496 3.693 RESID 27 (D): HA 4.494 4.494 4.614 -0.120 RESID 27 (D): CA 52.530 52.530 52.715 -0.185 RESID 27 (D): CB 40.573 40.573 43.117 -2.544 RESID 27 (D): H 8.467 8.467 8.217 0.250 RESID 28 (M): N 119.367 119.367 119.132 0.235 RESID 28 (M): HA 3.861 3.861 4.114 -0.253 RESID 28 (M): CA 60.361 60.361 58.563 1.798 RESID 28 (M): CB 32.022 32.022 31.349 0.673 RESID 28 (M): H 8.687 8.687 8.449 0.238 RESID 29 (S): N 113.279 113.279 114.311 -1.032 RESID 29 (S): HA 4.245 4.245 4.444 -0.199 RESID 29 (S): CA 61.815 61.815 59.909 1.906 RESID 29 (S): CB 62.447 62.447 62.742 -0.295 RESID 29 (S): H 8.387 8.387 8.243 0.144 RESID 30 (T): N 120.829 120.829 117.384 3.445 RESID 30 (T): HA 4.004 4.004 4.659 -0.654 RESID 30 (T): CA 66.957 66.957 64.895 2.062 RESID 30 (T): CB 67.626 67.626 69.467 -1.841 RESID 30 (T): H 8.406 8.406 7.779 0.627 RESID 31 (R): N 120.944 120.944 122.165 -1.221 RESID 31 (R): HA 3.870 3.870 3.972 -0.102 RESID 31 (R): CA 61.158 61.158 60.067 1.091 RESID 31 (R): CB 32.455 32.455 30.232 2.224 RESID 31 (R): H 8.955 8.955 8.546 0.409 RESID 32 (E): N 118.711 118.711 118.744 -0.033 RESID 32 (E): HA 3.993 3.993 3.996 -0.003 RESID 32 (E): CA 59.831 59.831 59.356 0.475 RESID 32 (E): CB 29.233 29.233 28.861 0.372 RESID 32 (E): H 8.608 8.608 8.349 0.259 RESID 33 (E): N 121.133 121.133 120.535 0.598 RESID 33 (E): HA 3.997 3.997 3.494 0.503 RESID 33 (E): CA 59.692 59.692 58.462 1.230 RESID 33 (E): CB 29.352 29.352 29.149 0.203 RESID 33 (E): H 7.639 7.639 7.661 -0.022 RESID 34 (I): N 119.761 119.761 120.142 -0.381 RESID 34 (I): HA 3.631 3.631 3.520 0.111 RESID 34 (I): CA 64.728 64.728 65.345 -0.617 RESID 34 (I): CB 38.531 38.531 37.714 0.817 RESID 34 (I): H 8.415 8.415 8.118 0.297 RESID 35 (A): N 124.272 124.272 122.952 1.320 RESID 35 (A): HA 3.681 3.681 4.062 -0.381 RESID 35 (A): CA 55.709 55.709 54.904 0.805 RESID 35 (A): CB 16.951 16.951 18.366 -1.415 RESID 35 (A): H 8.551 8.551 7.851 0.700 RESID 36 (V): N 118.330 118.330 118.080 0.250 RESID 36 (V): HA 3.818 3.818 3.568 0.250 RESID 36 (V): CA 66.484 66.484 66.262 0.222 RESID 36 (V): CB 31.585 31.585 31.521 0.064 RESID 36 (V): H 7.791 7.791 7.114 0.677 RESID 37 (W): N 120.237 120.237 119.438 0.799 RESID 37 (W): HA 4.631 4.631 4.389 0.242 RESID 37 (W): CA 59.100 59.100 58.578 0.522 RESID 37 (W): CB 29.815 29.815 29.597 0.218 RESID 37 (W): H 8.109 8.109 7.893 0.216 RESID 38 (T): N 104.809 104.809 106.459 -1.650 RESID 38 (T): HA 4.374 4.374 4.456 -0.082 RESID 38 (T): CA 61.723 61.723 60.773 0.950 RESID 38 (T): CB 71.088 71.088 70.069 1.019 RESID 38 (T): H 8.011 8.011 7.883 0.128 RESID 39 (N): N 118.978 118.978 119.031 -0.053 RESID 39 (N): HA 4.534 4.534 4.397 0.137 RESID 39 (N): CA 54.907 54.907 54.505 0.402 RESID 39 (N): CB 37.285 37.285 37.901 -0.616 RESID 39 (N): H 7.925 7.925 7.730 0.195 RESID 40 (L): N 120.124 120.124 118.572 1.552 RESID 40 (L): HA 5.045 5.045 4.436 0.609 RESID 40 (L): CA 53.068 53.068 55.816 -2.748 RESID 40 (L): CB 47.111 47.111 42.934 4.177 RESID 40 (L): H 8.635 8.635 7.869 0.766 RESID 41 (T): N 106.690 106.690 107.215 -0.525 RESID 41 (T): HA 4.715 4.715 4.552 0.163 RESID 41 (T): CA 59.511 59.511 59.437 0.075 RESID 41 (T): CB 71.419 71.419 71.915 -0.496 RESID 41 (T): H 7.081 7.081 7.776 -0.695 RESID 42 (E): N 124.087 124.087 124.762 -0.675 RESID 42 (E): HA 3.630 3.630 3.897 -0.267 RESID 42 (E): CA 61.533 61.533 60.734 0.799 RESID 42 (E): CB 28.416 28.416 29.639 -1.223 RESID 42 (E): H 9.452 9.452 8.939 0.513 RESID 43 (A): N 119.687 119.687 121.530 -1.843 RESID 43 (A): HA 4.010 4.010 4.179 -0.169 RESID 43 (A): CA 55.619 55.619 55.152 0.467 RESID 43 (A): CB 18.599 18.599 18.080 0.519 RESID 43 (A): H 8.467 8.467 8.598 -0.131 RESID 44 (R): N 116.856 116.856 118.496 -1.640 RESID 44 (R): HA 4.313 4.313 4.250 0.063 RESID 44 (R): CA 59.034 59.034 58.165 0.869 RESID 44 (R): CB 31.485 31.485 29.523 1.962 RESID 44 (R): H 7.657 7.657 7.849 -0.192 RESID 45 (V): N 120.046 120.046 120.762 -0.716 RESID 45 (V): HA 3.764 3.764 3.820 -0.056 RESID 45 (V): CA 67.308 67.308 66.210 1.098 RESID 45 (V): CB 32.535 32.535 31.013 1.522 RESID 45 (V): H 8.008 8.008 7.932 0.076 RESID 46 (R): N 121.544 121.544 120.422 1.122 RESID 46 (R): HA 3.934 3.934 4.102 -0.168 RESID 46 (R): CA 60.608 60.608 60.197 0.411 RESID 46 (R): CB 30.569 30.569 30.342 0.227 RESID 46 (R): H 9.432 9.432 8.442 0.990 RESID 47 (V): N 120.747 120.747 118.799 1.948 RESID 47 (V): HA 3.642 3.642 3.862 -0.220 RESID 47 (V): CA 67.087 67.087 66.571 0.516 RESID 47 (V): CB 32.467 32.467 31.645 0.822 RESID 47 (V): H 8.103 8.103 8.293 -0.190 RESID 48 (W): N 122.857 122.857 122.000 0.857 RESID 48 (W): HA 4.883 4.883 4.202 0.681 RESID 48 (W): H 8.430 8.430 8.052 0.378 RESID 49 (F): N 118.314 118.314 118.622 -0.308 RESID 49 (F): HA 3.715 3.715 4.067 -0.352 RESID 49 (F): CA 63.608 63.608 62.501 1.107 RESID 49 (F): CB 39.456 39.456 39.314 0.142 RESID 49 (F): H 9.045 9.045 8.392 0.653 RESID 50 (K): N 121.307 121.307 117.956 3.351 RESID 50 (K): HA 3.942 3.942 4.133 -0.191 RESID 50 (K): CA 60.667 60.667 59.124 1.543 RESID 50 (K): CB 33.213 33.213 31.783 1.430 RESID 50 (K): H 7.915 7.915 7.859 0.056 RESID 51 (N): N 119.377 119.377 119.010 0.367 RESID 51 (N): HA 4.506 4.506 4.622 -0.116 RESID 51 (N): CA 56.168 56.168 55.395 0.773 RESID 51 (N): CB 38.233 38.233 38.555 -0.322 RESID 51 (N): H 8.669 8.669 7.704 0.965 RESID 52 (R): N 125.530 125.530 120.815 4.715 RESID 52 (R): HA 3.682 3.682 3.596 0.086 RESID 52 (R): CB 27.575 27.575 28.991 -1.416 RESID 52 (R): H 8.851 8.851 7.425 1.426 RESID 53 (R): N 120.194 120.194 118.161 2.033 RESID 53 (R): HA 4.299 4.299 4.319 -0.020 RESID 53 (R): CA 61.263 61.263 58.937 2.326 RESID 53 (R): CB 31.479 31.479 29.643 1.836 RESID 53 (R): H 8.620 8.620 7.642 0.978 RESID 54 (A): N 121.998 121.998 122.727 -0.729 RESID 54 (A): HA 4.340 4.340 4.204 0.136 RESID 54 (A): CA 55.635 55.635 54.654 0.980 RESID 54 (A): CB 17.490 17.490 18.118 -0.628 RESID 54 (A): H 7.386 7.386 7.789 -0.403 RESID 55 (K): N 120.111 120.111 118.575 1.536 RESID 55 (K): HA 4.066 4.066 4.028 0.038 RESID 55 (K): CA 59.624 59.624 58.907 0.717 RESID 55 (K): H 7.716 7.716 7.824 -0.108 RESID 56 (W): N 121.249 121.249 120.094 1.155 RESID 56 (W): HA 4.571 4.571 4.527 0.044 RESID 56 (W): CA 60.423 60.423 59.902 0.521 RESID 56 (W): CB 29.651 29.651 29.636 0.015 RESID 56 (W): H 8.362 8.362 7.970 0.392 RESID 57 (R): N 117.543 117.543 118.966 -1.423 RESID 57 (R): HA 3.878 3.878 4.123 -0.245 RESID 57 (R): CA 59.707 59.707 58.199 1.508 RESID 57 (R): CB 31.292 31.292 29.904 1.387 RESID 57 (R): H 8.464 8.464 7.752 0.712 RESID 58 (K): N 118.252 118.252 119.617 -1.365 RESID 58 (K): HA 4.208 4.208 4.119 0.089 RESID 58 (K): CA 58.299 58.299 59.288 -0.990 RESID 58 (K): CB 33.132 33.132 32.152 0.980 RESID 58 (K): H 7.770 7.770 8.490 -0.720 RESID 59 (R): N 116.854 116.854 118.485 -1.631 RESID 59 (R): HA 4.403 4.403 4.250 0.153 RESID 59 (R): CA 56.217 56.217 58.259 -2.042 RESID 59 (R): CB 31.201 31.201 31.030 0.171 RESID 59 (R): H 7.978 7.978 7.750 0.228 RESID 60 (E): N 119.450 119.450 116.364 3.086 RESID 60 (E): HA 3.983 3.983 4.475 -0.492 RESID 60 (E): CA 56.923 56.923 55.886 1.037 RESID 60 (E): CB 30.001 30.001 30.616 -0.615 RESID 60 (E): H 8.078 8.078 7.928 0.150 RESID 61 (E): N 120.134 120.134 119.170 0.964 RESID 61 (E): HA 3.774 3.774 3.738 0.036 RESID 61 (E): CA 57.450 57.450 57.429 0.021 RESID 61 (E): CB 29.897 29.897 26.883 3.014 RESID 61 (E): H 7.889 7.889 8.285 -0.396 RESID 62 (F): N 118.794 118.794 109.095 9.699 RESID 62 (F): HA 4.578 4.578 2.246 2.332 RESID 62 (F): CA 56.961 56.961 58.046 -1.085 RESID 62 (F): CB 39.297 39.297 35.041 4.256 RESID 62 (F): H 7.731 7.731 7.728 0.003 RESID 63 (I): N 123.529 123.529 121.412 2.117 RESID 63 (I): HA 4.130 4.130 4.181 -0.051 RESID 63 (I): CA 60.934 60.934 61.708 -0.774 RESID 63 (I): CB 38.543 38.543 38.683 -0.140 RESID 63 (I): H 7.802 7.802 7.292 0.510 RESID 64 (V): N 125.799 125.799 121.606 4.193 RESID 64 (V): HA 4.197 4.197 4.470 -0.273 RESID 64 (V): CA 62.225 62.225 63.118 -0.894 RESID 64 (V): CB 32.811 32.811 31.227 1.584 RESID 64 (V): H 8.292 8.292 8.556 -0.264 RESID 65 (T): N 118.825 118.825 112.282 6.543 RESID 65 (T): HA 4.440 4.440 4.106 0.334 RESID 65 (T): CA 61.236 61.236 63.517 -2.281 RESID 65 (T): CB 70.114 70.114 68.673 1.441 RESID 65 (T): H 8.353 8.353 8.056 0.297 N HA C CA CB H RESID 3 (R): 3.648 -0.066 ----- -0.271 ----- 0.501 RESID 4 (Q): 1.735 -0.507 ----- 0.756 -1.994 0.110 RESID 5 (R): 4.099 -0.440 ----- ----- ----- 0.130 RESID 6 (T): 8.820 -0.084 ----- 1.848 0.120 -0.019 RESID 7 (H): 3.719 0.161 ----- ----- -1.772 0.783 RESID 8 (F): 5.676 -0.097 ----- ----- 0.749 1.229 RESID 9 (T): 0.502 -0.311 ----- 0.049 ----- 0.148 RESID 10 (S): -1.465 0.080 ----- 0.157 -0.687 0.363 RESID 11 (Q): 0.340 -0.056 ----- 1.258 -0.285 0.053 RESID 12 (Q): -0.202 -0.162 ----- 0.789 -0.936 0.358 RESID 13 (L): -2.761 -0.068 ----- 0.363 0.245 -0.074 RESID 14 (Q): -0.152 -0.166 ----- 0.473 0.535 0.170 RESID 15 (E): -0.451 -0.003 ----- 0.117 0.004 -0.003 RESID 16 (L): 3.888 -0.168 ----- 0.175 -2.989 1.031 RESID 17 (E): 0.479 0.047 ----- -0.057 ----- -0.405 RESID 18 (A): -2.662 -0.036 ----- 0.233 -0.229 0.064 RESID 19 (T): -2.565 -0.017 ----- 0.269 -0.582 -0.006 RESID 20 (F): 4.700 -0.379 ----- 0.656 ----- 0.209 RESID 21 (Q): -4.894 -0.242 ----- -0.500 -0.411 -0.053 RESID 22 (R): -0.742 -0.023 ----- 0.985 -0.190 -0.424 RESID 23 (N): 0.186 -0.326 ----- 0.690 -1.260 -0.112 RESID 24 (R): -2.957 -0.346 ----- 0.353 1.186 0.133 RESID 25 (Y): -4.196 -0.151 ----- 1.815 0.842 0.057 RESID 26 (P): ----- -0.062 ----- 0.176 -1.201 ----- RESID 27 (D): 3.693 -0.120 ----- -0.185 -2.544 0.250 RESID 28 (M): 0.235 -0.253 ----- 1.798 0.673 0.238 RESID 29 (S): -1.032 -0.199 ----- 1.906 -0.295 0.144 RESID 30 (T): 3.445 -0.654 ----- 2.062 -1.841 0.627 RESID 31 (R): -1.221 -0.102 ----- 1.091 2.224 0.409 RESID 32 (E): -0.033 -0.003 ----- 0.475 0.372 0.259 RESID 33 (E): 0.598 0.503 ----- 1.230 0.203 -0.022 RESID 34 (I): -0.381 0.111 ----- -0.617 0.817 0.297 RESID 35 (A): 1.320 -0.381 ----- 0.805 -1.415 0.700 RESID 36 (V): 0.250 0.250 ----- 0.222 0.064 0.677 RESID 37 (W): 0.799 0.242 ----- 0.522 0.218 0.216 RESID 38 (T): -1.650 -0.082 ----- 0.950 1.019 0.128 RESID 39 (N): -0.053 0.137 ----- 0.402 -0.616 0.195 RESID 40 (L): 1.552 0.609 ----- -2.748 4.177 0.766 RESID 41 (T): -0.525 0.163 ----- 0.075 -0.496 -0.695 RESID 42 (E): -0.675 -0.267 ----- 0.799 -1.223 0.513 RESID 43 (A): -1.843 -0.169 ----- 0.467 0.519 -0.131 RESID 44 (R): -1.640 0.063 ----- 0.869 1.962 -0.192 RESID 45 (V): -0.716 -0.056 ----- 1.098 1.522 0.076 RESID 46 (R): 1.122 -0.168 ----- 0.411 0.227 0.990 RESID 47 (V): 1.948 -0.220 ----- 0.516 0.822 -0.190 RESID 48 (W): 0.857 0.681 ----- ----- ----- 0.378 RESID 49 (F): -0.308 -0.352 ----- 1.107 0.142 0.653 RESID 50 (K): 3.351 -0.191 ----- 1.543 1.430 0.056 RESID 51 (N): 0.367 -0.116 ----- 0.773 -0.322 0.965 RESID 52 (R): 4.715 0.086 ----- ----- -1.416 1.426 RESID 53 (R): 2.033 -0.020 ----- 2.326 1.836 0.978 RESID 54 (A): -0.729 0.136 ----- 0.980 -0.628 -0.403 RESID 55 (K): 1.536 0.038 ----- 0.717 ----- -0.108 RESID 56 (W): 1.155 0.044 ----- 0.521 0.015 0.392 RESID 57 (R): -1.423 -0.245 ----- 1.508 1.387 0.712 RESID 58 (K): -1.365 0.089 ----- -0.990 0.980 -0.720 RESID 59 (R): -1.631 0.153 ----- -2.042 0.171 0.228 RESID 60 (E): 3.086 -0.492 ----- 1.037 -0.615 0.150 RESID 61 (E): 0.964 0.036 ----- 0.021 3.014 -0.396 RESID 62 (F): 9.699 2.332 ----- -1.085 4.256 0.003 RESID 63 (I): 2.117 -0.051 ----- -0.774 -0.140 0.510 RESID 64 (V): 4.193 -0.273 ----- -0.894 1.584 -0.264 RESID 65 (T): 6.543 0.334 ----- -2.281 1.441 0.297 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 63 Average Difference: -0.947 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 64 Average Difference: 0.033 +/- 0.388 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: 1.069 ppm Count: 59 Average Difference: -0.429 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 56 Average Difference: -0.191 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 63 Average Difference: -0.227 +/- 0.436 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 120.790 3.065 RESID 2 (R): HA 4.475 4.475 4.595 -0.120 RESID 2 (R): CA 55.904 55.904 55.668 0.236 RESID 2 (R): H 8.472 8.472 8.374 0.098 RESID 3 (R): N 125.147 125.147 121.053 4.094 RESID 3 (R): HA 4.284 4.284 4.235 0.049 RESID 3 (R): CA 56.385 56.385 56.943 -0.558 RESID 3 (R): H 9.078 9.078 8.639 0.439 RESID 4 (Q): N 122.134 122.134 120.079 2.055 RESID 4 (Q): HA 4.301 4.301 4.693 -0.392 RESID 4 (Q): CA 55.571 55.571 54.776 0.795 RESID 4 (Q): CB 29.550 29.550 32.206 -2.656 RESID 4 (Q): H 8.475 8.475 8.405 0.070 RESID 5 (R): N 124.132 124.132 121.472 2.660 RESID 5 (R): HA 4.285 4.285 4.565 -0.280 RESID 5 (R): H 8.631 8.631 8.751 -0.120 RESID 6 (T): N 125.523 125.523 115.004 10.519 RESID 6 (T): HA 3.831 3.831 4.203 -0.372 RESID 6 (T): CA 64.978 64.978 62.648 2.330 RESID 6 (T): CB 69.109 69.109 69.265 -0.156 RESID 6 (T): H 8.036 8.036 8.319 -0.283 RESID 7 (H): N 125.571 125.571 121.668 3.903 RESID 7 (H): HA 4.761 4.761 4.651 0.110 RESID 7 (H): CB 28.769 28.769 30.353 -1.584 RESID 7 (H): H 8.690 8.690 8.186 0.504 RESID 8 (F): N 126.330 126.330 124.090 2.240 RESID 8 (F): HA 4.834 4.834 4.608 0.226 RESID 8 (F): CB 40.533 40.533 40.209 0.324 RESID 8 (F): H 8.703 8.703 8.779 -0.076 RESID 9 (T): N 113.642 113.642 114.829 -1.187 RESID 9 (T): HA 4.542 4.542 4.315 0.227 RESID 9 (T): CA 60.379 60.379 60.860 -0.481 RESID 9 (T): H 9.165 9.165 8.047 1.118 RESID 10 (S): N 116.602 116.602 119.920 -3.318 RESID 10 (S): HA 4.187 4.187 4.090 0.097 RESID 10 (S): CA 61.887 61.887 61.688 0.199 RESID 10 (S): CB 62.286 62.286 62.877 -0.591 RESID 10 (S): H 9.188 9.188 8.742 0.446 RESID 11 (Q): N 120.969 120.969 119.675 1.294 RESID 11 (Q): HA 4.053 4.053 4.103 -0.050 RESID 11 (Q): CA 59.578 59.578 58.261 1.317 RESID 11 (Q): CB 27.914 27.914 28.095 -0.181 RESID 11 (Q): H 8.415 8.415 8.483 -0.068 RESID 12 (Q): N 119.255 119.255 117.511 1.744 RESID 12 (Q): HA 3.833 3.833 4.206 -0.373 RESID 12 (Q): CA 59.436 59.436 56.988 2.448 RESID 12 (Q): CB 27.965 27.965 29.023 -1.058 RESID 12 (Q): H 7.799 7.799 7.719 0.080 RESID 13 (L): N 117.041 117.041 121.536 -4.495 RESID 13 (L): HA 3.616 3.616 3.704 -0.088 RESID 13 (L): CA 57.893 57.893 57.691 0.202 RESID 13 (L): CB 41.606 41.606 41.355 0.251 RESID 13 (L): H 8.299 8.299 8.371 -0.072 RESID 14 (Q): N 118.025 118.025 115.143 2.882 RESID 14 (Q): HA 3.992 3.992 4.063 -0.071 RESID 14 (Q): CA 59.157 59.157 57.946 1.211 RESID 14 (Q): CB 28.507 28.507 28.116 0.390 RESID 14 (Q): H 8.160 8.160 8.179 -0.019 RESID 15 (E): N 119.789 119.789 117.441 2.348 RESID 15 (E): HA 4.181 4.181 4.550 -0.369 RESID 15 (E): CA 58.538 58.538 56.451 2.087 RESID 15 (E): CB 29.450 29.450 31.387 -1.937 RESID 15 (E): H 7.582 7.582 7.720 -0.138 RESID 16 (L): N 123.483 123.483 121.164 2.319 RESID 16 (L): HA 3.513 3.513 3.851 -0.338 RESID 16 (L): CA 58.570 58.570 58.626 -0.056 RESID 16 (L): CB 37.866 37.866 41.030 -3.164 RESID 16 (L): H 8.313 8.313 8.436 -0.123 RESID 17 (E): N 119.146 119.146 119.185 -0.039 RESID 17 (E): HA 4.405 4.405 4.152 0.253 RESID 17 (E): CA 58.930 58.930 59.504 -0.574 RESID 17 (E): H 8.257 8.257 8.211 0.046 RESID 18 (A): N 120.611 120.611 121.665 -1.054 RESID 18 (A): HA 4.180 4.180 4.142 0.038 RESID 18 (A): CA 55.184 55.184 54.975 0.208 RESID 18 (A): CB 18.014 18.014 18.055 -0.041 RESID 18 (A): H 7.954 7.954 7.767 0.187 RESID 19 (T): N 113.517 113.517 115.931 -2.414 RESID 19 (T): HA 4.103 4.103 4.183 -0.080 RESID 19 (T): CA 66.956 66.956 66.394 0.562 RESID 19 (T): CB 68.338 68.338 69.196 -0.858 RESID 19 (T): H 7.940 7.940 7.693 0.247 RESID 20 (F): N 125.431 125.431 123.852 1.579 RESID 20 (F): HA 4.373 4.373 4.717 -0.344 RESID 20 (F): CA 61.742 61.742 61.047 0.695 RESID 20 (F): H 8.839 8.839 8.816 0.023 RESID 21 (Q): N 112.304 112.304 117.310 -5.006 RESID 21 (Q): HA 3.806 3.806 4.008 -0.202 RESID 21 (Q): CA 57.406 57.406 58.156 -0.750 RESID 21 (Q): CB 28.151 28.151 28.578 -0.426 RESID 21 (Q): H 7.921 7.921 8.674 -0.753 RESID 22 (R): N 116.707 116.707 114.580 2.127 RESID 22 (R): HA 4.364 4.364 4.401 -0.037 RESID 22 (R): CA 57.145 57.145 56.152 0.993 RESID 22 (R): CB 31.565 31.565 32.096 -0.531 RESID 22 (R): H 7.408 7.408 7.725 -0.317 RESID 23 (N): N 119.274 119.274 118.420 0.854 RESID 23 (N): HA 4.483 4.483 4.849 -0.366 RESID 23 (N): CA 52.834 52.834 52.647 0.187 RESID 23 (N): CB 38.563 38.563 40.432 -1.869 RESID 23 (N): H 8.251 8.251 8.289 -0.038 RESID 24 (R): N 121.408 121.408 122.341 -0.933 RESID 24 (R): HA 3.800 3.800 4.339 -0.539 RESID 24 (R): CA 57.646 57.646 55.970 1.676 RESID 24 (R): CB 31.003 31.003 29.827 1.176 RESID 24 (R): H 8.400 8.400 8.712 -0.312 RESID 25 (Y): N 113.992 113.992 119.254 -5.262 RESID 25 (Y): HA 4.658 4.658 4.935 -0.277 RESID 25 (Y): CA 55.691 55.691 55.714 -0.023 RESID 25 (Y): CB 39.135 39.135 37.432 1.703 RESID 25 (Y): H 7.734 7.734 8.265 -0.531 RESID 26 (P): HA 4.411 4.411 4.284 0.127 RESID 26 (P): CA 62.665 62.665 62.834 -0.168 RESID 26 (P): CB 31.053 31.053 32.051 -0.998 RESID 27 (D): N 124.189 124.189 121.087 3.102 RESID 27 (D): HA 4.494 4.494 4.551 -0.057 RESID 27 (D): CA 52.530 52.530 53.574 -1.044 RESID 27 (D): CB 40.573 40.573 42.850 -2.277 RESID 27 (D): H 8.467 8.467 8.472 -0.005 RESID 28 (M): N 119.367 119.367 122.396 -3.029 RESID 28 (M): HA 3.861 3.861 3.994 -0.133 RESID 28 (M): CA 60.361 60.361 58.374 1.987 RESID 28 (M): CB 32.022 32.022 32.366 -0.344 RESID 28 (M): H 8.687 8.687 8.486 0.201 RESID 29 (S): N 113.279 113.279 115.348 -2.069 RESID 29 (S): HA 4.245 4.245 4.173 0.072 RESID 29 (S): CA 61.815 61.815 61.820 -0.005 RESID 29 (S): CB 62.447 62.447 62.203 0.244 RESID 29 (S): H 8.387 8.387 8.682 -0.295 RESID 30 (T): N 120.829 120.829 119.971 0.858 RESID 30 (T): HA 4.004 4.004 4.047 -0.043 RESID 30 (T): CA 66.957 66.957 67.402 -0.445 RESID 30 (T): CB 67.626 67.626 68.296 -0.670 RESID 30 (T): H 8.406 8.406 8.213 0.193 RESID 31 (R): N 120.944 120.944 120.656 0.288 RESID 31 (R): HA 3.870 3.870 3.937 -0.067 RESID 31 (R): CA 61.158 61.158 59.595 1.563 RESID 31 (R): CB 32.455 32.455 30.156 2.299 RESID 31 (R): H 8.955 8.955 8.450 0.505 RESID 32 (E): N 118.711 118.711 119.503 -0.792 RESID 32 (E): HA 3.993 3.993 4.011 -0.018 RESID 32 (E): CA 59.831 59.831 58.936 0.895 RESID 32 (E): CB 29.233 29.233 28.966 0.267 RESID 32 (E): H 8.608 8.608 8.330 0.278 RESID 33 (E): N 121.133 121.133 120.356 0.777 RESID 33 (E): HA 3.997 3.997 3.601 0.396 RESID 33 (E): CA 59.692 59.692 58.632 1.060 RESID 33 (E): CB 29.352 29.352 29.530 -0.178 RESID 33 (E): H 7.639 7.639 7.777 -0.138 RESID 34 (I): N 119.761 119.761 119.943 -0.182 RESID 34 (I): HA 3.631 3.631 3.435 0.196 RESID 34 (I): CA 64.728 64.728 65.179 -0.451 RESID 34 (I): CB 38.531 38.531 37.686 0.845 RESID 34 (I): H 8.415 8.415 8.082 0.333 RESID 35 (A): N 124.272 124.272 121.926 2.346 RESID 35 (A): HA 3.681 3.681 4.149 -0.468 RESID 35 (A): CA 55.709 55.709 54.592 1.117 RESID 35 (A): CB 16.951 16.951 18.366 -1.415 RESID 35 (A): H 8.551 8.551 7.863 0.688 RESID 36 (V): N 118.330 118.330 118.379 -0.049 RESID 36 (V): HA 3.818 3.818 3.669 0.149 RESID 36 (V): CA 66.484 66.484 66.485 -0.001 RESID 36 (V): CB 31.585 31.585 31.356 0.229 RESID 36 (V): H 7.791 7.791 7.097 0.694 RESID 37 (W): N 120.237 120.237 121.086 -0.849 RESID 37 (W): HA 4.631 4.631 4.410 0.221 RESID 37 (W): CA 59.100 59.100 59.102 -0.002 RESID 37 (W): CB 29.815 29.815 29.273 0.543 RESID 37 (W): H 8.109 8.109 7.403 0.706 RESID 38 (T): N 104.809 104.809 106.514 -1.705 RESID 38 (T): HA 4.374 4.374 4.511 -0.137 RESID 38 (T): CA 61.723 61.723 61.182 0.541 RESID 38 (T): CB 71.088 71.088 70.061 1.027 RESID 38 (T): H 8.011 8.011 7.646 0.365 RESID 39 (N): N 118.978 118.978 118.584 0.394 RESID 39 (N): HA 4.534 4.534 4.325 0.209 RESID 39 (N): CA 54.907 54.907 54.212 0.695 RESID 39 (N): CB 37.285 37.285 37.234 0.051 RESID 39 (N): H 7.925 7.925 7.836 0.089 RESID 40 (L): N 120.124 120.124 118.760 1.364 RESID 40 (L): HA 5.045 5.045 4.584 0.461 RESID 40 (L): CA 53.068 53.068 55.004 -1.936 RESID 40 (L): CB 47.111 47.111 43.198 3.913 RESID 40 (L): H 8.635 8.635 7.909 0.726 RESID 41 (T): N 106.690 106.690 107.876 -1.186 RESID 41 (T): HA 4.715 4.715 4.514 0.201 RESID 41 (T): CA 59.511 59.511 59.233 0.278 RESID 41 (T): CB 71.419 71.419 71.056 0.363 RESID 41 (T): H 7.081 7.081 7.862 -0.781 RESID 42 (E): N 124.087 124.087 125.423 -1.336 RESID 42 (E): HA 3.630 3.630 3.858 -0.228 RESID 42 (E): CA 61.533 61.533 60.225 1.308 RESID 42 (E): CB 28.416 28.416 29.386 -0.970 RESID 42 (E): H 9.452 9.452 8.977 0.475 RESID 43 (A): N 119.687 119.687 120.992 -1.305 RESID 43 (A): HA 4.010 4.010 4.162 -0.152 RESID 43 (A): CA 55.619 55.619 54.896 0.723 RESID 43 (A): CB 18.599 18.599 18.127 0.472 RESID 43 (A): H 8.467 8.467 8.534 -0.067 RESID 44 (R): N 116.856 116.856 118.568 -1.712 RESID 44 (R): HA 4.313 4.313 4.238 0.075 RESID 44 (R): CA 59.034 59.034 58.191 0.843 RESID 44 (R): CB 31.485 31.485 29.813 1.672 RESID 44 (R): H 7.657 7.657 7.939 -0.282 RESID 45 (V): N 120.046 120.046 121.079 -1.033 RESID 45 (V): HA 3.764 3.764 3.678 0.086 RESID 45 (V): CA 67.308 67.308 66.798 0.510 RESID 45 (V): CB 32.535 32.535 31.338 1.197 RESID 45 (V): H 8.008 8.008 7.686 0.322 RESID 46 (R): N 121.544 121.544 119.750 1.794 RESID 46 (R): HA 3.934 3.934 4.001 -0.067 RESID 46 (R): CA 60.608 60.608 59.958 0.650 RESID 46 (R): CB 30.569 30.569 30.243 0.326 RESID 46 (R): H 9.432 9.432 8.156 1.276 RESID 47 (V): N 120.747 120.747 119.278 1.469 RESID 47 (V): HA 3.642 3.642 3.762 -0.120 RESID 47 (V): CA 67.087 67.087 67.006 0.081 RESID 47 (V): CB 32.467 32.467 31.274 1.193 RESID 47 (V): H 8.103 8.103 8.353 -0.250 RESID 48 (W): N 122.857 122.857 122.473 0.384 RESID 48 (W): HA 4.883 4.883 4.066 0.817 RESID 48 (W): H 8.430 8.430 8.144 0.286 RESID 49 (F): N 118.314 118.314 118.758 -0.444 RESID 49 (F): HA 3.715 3.715 3.904 -0.189 RESID 49 (F): CA 63.608 63.608 62.636 0.972 RESID 49 (F): CB 39.456 39.456 39.262 0.194 RESID 49 (F): H 9.045 9.045 8.613 0.432 RESID 50 (K): N 121.307 121.307 119.309 1.998 RESID 50 (K): HA 3.942 3.942 3.969 -0.027 RESID 50 (K): CA 60.667 60.667 60.086 0.582 RESID 50 (K): CB 33.213 33.213 32.020 1.192 RESID 50 (K): H 7.915 7.915 8.443 -0.528 RESID 51 (N): N 119.377 119.377 119.611 -0.234 RESID 51 (N): HA 4.506 4.506 4.371 0.135 RESID 51 (N): CA 56.168 56.168 56.119 0.049 RESID 51 (N): CB 38.233 38.233 38.089 0.144 RESID 51 (N): H 8.669 8.669 8.444 0.225 RESID 52 (R): N 125.530 125.530 120.965 4.565 RESID 52 (R): HA 3.682 3.682 3.585 0.097 RESID 52 (R): CB 27.575 27.575 28.691 -1.116 RESID 52 (R): H 8.851 8.851 7.686 1.165 RESID 53 (R): N 120.194 120.194 119.638 0.556 RESID 53 (R): HA 4.299 4.299 4.336 -0.037 RESID 53 (R): CA 61.263 61.263 59.575 1.688 RESID 53 (R): CB 31.479 31.479 30.227 1.252 RESID 53 (R): H 8.620 8.620 8.174 0.446 RESID 54 (A): N 121.998 121.998 122.971 -0.973 RESID 54 (A): HA 4.340 4.340 4.095 0.245 RESID 54 (A): CA 55.635 55.635 55.390 0.245 RESID 54 (A): CB 17.490 17.490 18.109 -0.619 RESID 54 (A): H 7.386 7.386 8.647 -1.261 RESID 55 (K): N 120.111 120.111 118.830 1.281 RESID 55 (K): HA 4.066 4.066 3.996 0.070 RESID 55 (K): CA 59.624 59.624 58.802 0.822 RESID 55 (K): H 7.716 7.716 8.059 -0.343 RESID 56 (W): N 121.249 121.249 121.932 -0.683 RESID 56 (W): HA 4.571 4.571 4.245 0.326 RESID 56 (W): CA 60.423 60.423 61.042 -0.619 RESID 56 (W): CB 29.651 29.651 29.345 0.306 RESID 56 (W): H 8.362 8.362 8.693 -0.331 RESID 57 (R): N 117.543 117.543 117.359 0.184 RESID 57 (R): HA 3.878 3.878 3.543 0.335 RESID 57 (R): CA 59.707 59.707 58.373 1.335 RESID 57 (R): CB 31.292 31.292 29.523 1.769 RESID 57 (R): H 8.464 8.464 8.403 0.061 RESID 58 (K): N 118.252 118.252 117.508 0.744 RESID 58 (K): HA 4.208 4.208 4.257 -0.049 RESID 58 (K): CA 58.299 58.299 58.630 -0.331 RESID 58 (K): CB 33.132 33.132 32.608 0.524 RESID 58 (K): H 7.770 7.770 8.376 -0.606 RESID 59 (R): N 116.854 116.854 119.056 -2.202 RESID 59 (R): HA 4.403 4.403 4.323 0.080 RESID 59 (R): CA 56.217 56.217 58.217 -2.000 RESID 59 (R): CB 31.201 31.201 31.591 -0.390 RESID 59 (R): H 7.978 7.978 8.314 -0.336 RESID 60 (E): N 119.450 119.450 117.002 2.448 RESID 60 (E): HA 3.983 3.983 4.420 -0.437 RESID 60 (E): CA 56.923 56.923 56.395 0.528 RESID 60 (E): CB 30.001 30.001 30.481 -0.480 RESID 60 (E): H 8.078 8.078 8.022 0.056 RESID 61 (E): N 120.134 120.134 117.066 3.068 RESID 61 (E): HA 3.774 3.774 3.870 -0.096 RESID 61 (E): CA 57.450 57.450 58.932 -1.482 RESID 61 (E): CB 29.897 29.897 29.228 0.669 RESID 61 (E): H 7.889 7.889 8.568 -0.679 RESID 62 (F): N 118.794 118.794 111.608 7.186 RESID 62 (F): HA 4.578 4.578 4.730 -0.152 RESID 62 (F): CA 56.961 56.961 57.708 -0.747 RESID 62 (F): CB 39.297 39.297 41.076 -1.779 RESID 62 (F): H 7.731 7.731 7.734 -0.003 RESID 63 (I): N 123.529 123.529 119.536 3.993 RESID 63 (I): HA 4.130 4.130 3.491 0.639 RESID 63 (I): CA 60.934 60.934 61.361 -0.427 RESID 63 (I): CB 38.543 38.543 38.129 0.414 RESID 63 (I): H 7.802 7.802 6.866 0.936 RESID 64 (V): N 125.799 125.799 124.707 1.092 RESID 64 (V): HA 4.197 4.197 4.182 0.015 RESID 64 (V): CA 62.225 62.225 63.535 -1.310 RESID 64 (V): CB 32.811 32.811 32.222 0.589 RESID 64 (V): H 8.292 8.292 7.945 0.347 RESID 65 (T): N 118.825 118.825 118.293 0.532 RESID 65 (T): HA 4.440 4.440 4.429 0.011 RESID 65 (T): CA 61.236 61.236 61.736 -0.500 RESID 65 (T): CB 70.114 70.114 69.719 0.395 RESID 65 (T): H 8.353 8.353 8.337 0.016 N HA C CA CB H RESID 3 (R): 4.094 0.049 ----- -0.558 ----- 0.439 RESID 4 (Q): 2.055 -0.392 ----- 0.795 -2.656 0.070 RESID 5 (R): 2.660 -0.280 ----- ----- ----- -0.120 RESID 6 (T): 10.519 -0.372 ----- 2.330 -0.156 -0.283 RESID 7 (H): 3.903 0.110 ----- ----- -1.584 0.504 RESID 8 (F): 2.240 0.226 ----- ----- 0.324 -0.076 RESID 9 (T): -1.187 0.227 ----- -0.481 ----- 1.118 RESID 10 (S): -3.318 0.097 ----- 0.199 -0.591 0.446 RESID 11 (Q): 1.294 -0.050 ----- 1.317 -0.181 -0.068 RESID 12 (Q): 1.744 -0.373 ----- 2.448 -1.058 0.080 RESID 13 (L): -4.495 -0.088 ----- 0.202 0.251 -0.072 RESID 14 (Q): 2.882 -0.071 ----- 1.211 0.390 -0.019 RESID 15 (E): 2.348 -0.369 ----- 2.087 -1.937 -0.138 RESID 16 (L): 2.319 -0.338 ----- -0.056 -3.164 -0.123 RESID 17 (E): -0.039 0.253 ----- -0.574 ----- 0.046 RESID 18 (A): -1.054 0.038 ----- 0.208 -0.041 0.187 RESID 19 (T): -2.414 -0.080 ----- 0.562 -0.858 0.247 RESID 20 (F): 1.579 -0.344 ----- 0.695 ----- 0.023 RESID 21 (Q): -5.006 -0.202 ----- -0.750 -0.426 -0.753 RESID 22 (R): 2.127 -0.037 ----- 0.993 -0.531 -0.317 RESID 23 (N): 0.854 -0.366 ----- 0.187 -1.869 -0.038 RESID 24 (R): -0.933 -0.539 ----- 1.676 1.176 -0.312 RESID 25 (Y): -5.262 -0.277 ----- -0.023 1.703 -0.531 RESID 26 (P): ----- 0.127 ----- -0.168 -0.998 ----- RESID 27 (D): 3.102 -0.057 ----- -1.044 -2.277 -0.005 RESID 28 (M): -3.029 -0.133 ----- 1.987 -0.344 0.201 RESID 29 (S): -2.069 0.072 ----- -0.005 0.244 -0.295 RESID 30 (T): 0.858 -0.043 ----- -0.445 -0.670 0.193 RESID 31 (R): 0.288 -0.067 ----- 1.563 2.299 0.505 RESID 32 (E): -0.792 -0.018 ----- 0.895 0.267 0.278 RESID 33 (E): 0.777 0.396 ----- 1.060 -0.178 -0.138 RESID 34 (I): -0.182 0.196 ----- -0.451 0.845 0.333 RESID 35 (A): 2.346 -0.468 ----- 1.117 -1.415 0.688 RESID 36 (V): -0.049 0.149 ----- -0.001 0.229 0.694 RESID 37 (W): -0.849 0.221 ----- -0.002 0.543 0.706 RESID 38 (T): -1.705 -0.137 ----- 0.541 1.027 0.365 RESID 39 (N): 0.394 0.209 ----- 0.695 0.051 0.089 RESID 40 (L): 1.364 0.461 ----- -1.936 3.913 0.726 RESID 41 (T): -1.186 0.201 ----- 0.278 0.363 -0.781 RESID 42 (E): -1.336 -0.228 ----- 1.308 -0.970 0.475 RESID 43 (A): -1.305 -0.152 ----- 0.723 0.472 -0.067 RESID 44 (R): -1.712 0.075 ----- 0.843 1.672 -0.282 RESID 45 (V): -1.033 0.086 ----- 0.510 1.197 0.322 RESID 46 (R): 1.794 -0.067 ----- 0.650 0.326 1.276 RESID 47 (V): 1.469 -0.120 ----- 0.081 1.193 -0.250 RESID 48 (W): 0.384 0.817 ----- ----- ----- 0.286 RESID 49 (F): -0.444 -0.189 ----- 0.972 0.194 0.432 RESID 50 (K): 1.998 -0.027 ----- 0.582 1.192 -0.528 RESID 51 (N): -0.234 0.135 ----- 0.049 0.144 0.225 RESID 52 (R): 4.565 0.097 ----- ----- -1.116 1.165 RESID 53 (R): 0.556 -0.037 ----- 1.688 1.252 0.446 RESID 54 (A): -0.973 0.245 ----- 0.245 -0.619 -1.261 RESID 55 (K): 1.281 0.070 ----- 0.822 ----- -0.343 RESID 56 (W): -0.683 0.326 ----- -0.619 0.306 -0.331 RESID 57 (R): 0.184 0.335 ----- 1.335 1.769 0.061 RESID 58 (K): 0.744 -0.049 ----- -0.331 0.524 -0.606 RESID 59 (R): -2.202 0.080 ----- -2.000 -0.390 -0.336 RESID 60 (E): 2.448 -0.437 ----- 0.528 -0.480 0.056 RESID 61 (E): 3.068 -0.096 ----- -1.482 0.669 -0.679 RESID 62 (F): 7.186 -0.152 ----- -0.747 -1.779 -0.003 RESID 63 (I): 3.993 0.639 ----- -0.427 0.414 0.936 RESID 64 (V): 1.092 0.015 ----- -1.310 0.589 0.347 RESID 65 (T): 0.532 0.011 ----- -0.500 0.395 0.016 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 63 Average Difference: -0.645 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 64 Average Difference: 0.013 +/- 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: 1.021 ppm Count: 59 Average Difference: -0.334 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 56 Average Difference: 0.006 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 63 Average Difference: -0.084 +/- 0.477 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 122.870 0.985 RESID 2 (R): HA 4.475 4.475 4.722 -0.247 RESID 2 (R): CA 55.904 55.904 55.523 0.381 RESID 2 (R): H 8.472 8.472 8.526 -0.054 RESID 3 (R): N 125.147 125.147 121.141 4.006 RESID 3 (R): HA 4.284 4.284 4.518 -0.234 RESID 3 (R): CA 56.385 56.385 55.785 0.599 RESID 3 (R): H 9.078 9.078 8.539 0.539 RESID 4 (Q): N 122.134 122.134 122.341 -0.207 RESID 4 (Q): HA 4.301 4.301 4.266 0.035 RESID 4 (Q): CA 55.571 55.571 56.029 -0.458 RESID 4 (Q): CB 29.550 29.550 29.041 0.509 RESID 4 (Q): H 8.475 8.475 8.622 -0.147 RESID 5 (R): N 124.132 124.132 121.014 3.118 RESID 5 (R): HA 4.285 4.285 4.217 0.068 RESID 5 (R): H 8.631 8.631 8.255 0.376 RESID 6 (T): N 125.523 125.523 113.172 12.351 RESID 6 (T): HA 3.831 3.831 4.140 -0.309 RESID 6 (T): CA 64.978 64.978 61.958 3.020 RESID 6 (T): CB 69.109 69.109 69.449 -0.340 RESID 6 (T): H 8.036 8.036 7.972 0.064 RESID 7 (H): N 125.571 125.571 121.846 3.725 RESID 7 (H): HA 4.761 4.761 4.703 0.058 RESID 7 (H): CB 28.769 28.769 30.807 -2.038 RESID 7 (H): H 8.690 8.690 8.385 0.305 RESID 8 (F): N 126.330 126.330 124.325 2.005 RESID 8 (F): HA 4.834 4.834 4.745 0.088 RESID 8 (F): CB 40.533 40.533 39.882 0.651 RESID 8 (F): H 8.703 8.703 8.254 0.449 RESID 9 (T): N 113.642 113.642 113.338 0.304 RESID 9 (T): HA 4.542 4.542 4.593 -0.051 RESID 9 (T): CA 60.379 60.379 60.785 -0.405 RESID 9 (T): H 9.165 9.165 8.228 0.937 RESID 10 (S): N 116.602 116.602 118.006 -1.404 RESID 10 (S): HA 4.187 4.187 3.962 0.225 RESID 10 (S): CA 61.887 61.887 62.197 -0.310 RESID 10 (S): CB 62.286 62.286 62.547 -0.261 RESID 10 (S): H 9.188 9.188 9.067 0.121 RESID 11 (Q): N 120.969 120.969 120.348 0.621 RESID 11 (Q): HA 4.053 4.053 4.136 -0.083 RESID 11 (Q): CA 59.578 59.578 58.206 1.371 RESID 11 (Q): CB 27.914 27.914 28.053 -0.140 RESID 11 (Q): H 8.415 8.415 8.507 -0.092 RESID 12 (Q): N 119.255 119.255 119.472 -0.217 RESID 12 (Q): HA 3.833 3.833 3.995 -0.162 RESID 12 (Q): CA 59.436 59.436 58.779 0.657 RESID 12 (Q): CB 27.965 27.965 28.999 -1.034 RESID 12 (Q): H 7.799 7.799 7.655 0.144 RESID 13 (L): N 117.041 117.041 119.953 -2.912 RESID 13 (L): HA 3.616 3.616 3.656 -0.040 RESID 13 (L): CA 57.893 57.893 57.500 0.393 RESID 13 (L): CB 41.606 41.606 41.519 0.087 RESID 13 (L): H 8.299 8.299 8.357 -0.058 RESID 14 (Q): N 118.025 118.025 117.969 0.056 RESID 14 (Q): HA 3.992 3.992 3.950 0.042 RESID 14 (Q): CA 59.157 59.157 59.015 0.142 RESID 14 (Q): CB 28.507 28.507 27.969 0.538 RESID 14 (Q): H 8.160 8.160 8.050 0.110 RESID 15 (E): N 119.789 119.789 118.646 1.143 RESID 15 (E): HA 4.181 4.181 4.252 -0.071 RESID 15 (E): CA 58.538 58.538 58.243 0.295 RESID 15 (E): CB 29.450 29.450 29.260 0.190 RESID 15 (E): H 7.582 7.582 8.238 -0.656 RESID 16 (L): N 123.483 123.483 119.915 3.568 RESID 16 (L): HA 3.513 3.513 3.876 -0.363 RESID 16 (L): CA 58.570 58.570 58.306 0.264 RESID 16 (L): CB 37.866 37.866 40.985 -3.119 RESID 16 (L): H 8.313 8.313 7.226 1.087 RESID 17 (E): N 119.146 119.146 119.261 -0.115 RESID 17 (E): HA 4.405 4.405 4.098 0.307 RESID 17 (E): CA 58.930 58.930 59.540 -0.610 RESID 17 (E): H 8.257 8.257 8.477 -0.220 RESID 18 (A): N 120.611 120.611 121.648 -1.037 RESID 18 (A): HA 4.180 4.180 4.169 0.011 RESID 18 (A): CA 55.184 55.184 55.071 0.113 RESID 18 (A): CB 18.014 18.014 18.191 -0.177 RESID 18 (A): H 7.954 7.954 7.760 0.194 RESID 19 (T): N 113.517 113.517 114.465 -0.948 RESID 19 (T): HA 4.103 4.103 4.267 -0.164 RESID 19 (T): CA 66.956 66.956 66.598 0.358 RESID 19 (T): CB 68.338 68.338 69.228 -0.890 RESID 19 (T): H 7.940 7.940 7.342 0.598 RESID 20 (F): N 125.431 125.431 121.799 3.632 RESID 20 (F): HA 4.373 4.373 4.688 -0.315 RESID 20 (F): CA 61.742 61.742 60.827 0.915 RESID 20 (F): H 8.839 8.839 8.344 0.495 RESID 21 (Q): N 112.304 112.304 115.822 -3.518 RESID 21 (Q): HA 3.806 3.806 4.225 -0.419 RESID 21 (Q): CA 57.406 57.406 57.686 -0.280 RESID 21 (Q): CB 28.151 28.151 29.064 -0.913 RESID 21 (Q): H 7.921 7.921 8.097 -0.176 RESID 22 (R): N 116.707 116.707 115.132 1.575 RESID 22 (R): HA 4.364 4.364 4.528 -0.164 RESID 22 (R): CA 57.145 57.145 56.169 0.976 RESID 22 (R): CB 31.565 31.565 32.789 -1.224 RESID 22 (R): H 7.408 7.408 8.132 -0.724 RESID 23 (N): N 119.274 119.274 119.522 -0.248 RESID 23 (N): HA 4.483 4.483 4.805 -0.322 RESID 23 (N): CA 52.834 52.834 52.773 0.061 RESID 23 (N): CB 38.563 38.563 39.784 -1.221 RESID 23 (N): H 8.251 8.251 8.385 -0.134 RESID 24 (R): N 121.408 121.408 123.638 -2.230 RESID 24 (R): HA 3.800 3.800 4.031 -0.231 RESID 24 (R): CA 57.646 57.646 56.676 0.970 RESID 24 (R): CB 31.003 31.003 29.360 1.643 RESID 24 (R): H 8.400 8.400 8.446 -0.046 RESID 25 (Y): N 113.992 113.992 117.890 -3.898 RESID 25 (Y): HA 4.658 4.658 4.806 -0.147 RESID 25 (Y): CA 55.691 55.691 55.169 0.522 RESID 25 (Y): CB 39.135 39.135 37.518 1.617 RESID 25 (Y): H 7.734 7.734 8.061 -0.327 RESID 26 (P): HA 4.411 4.411 4.290 0.121 RESID 26 (P): CA 62.665 62.665 62.709 -0.044 RESID 26 (P): CB 31.053 31.053 31.755 -0.702 RESID 27 (D): N 124.189 124.189 124.588 -0.399 RESID 27 (D): HA 4.494 4.494 4.474 0.020 RESID 27 (D): CA 52.530 52.530 54.364 -1.834 RESID 27 (D): CB 40.573 40.573 42.975 -2.402 RESID 27 (D): H 8.467 8.467 8.451 0.016 RESID 28 (M): N 119.367 119.367 122.698 -3.331 RESID 28 (M): HA 3.861 3.861 3.972 -0.111 RESID 28 (M): CA 60.361 60.361 58.502 1.859 RESID 28 (M): CB 32.022 32.022 32.480 -0.458 RESID 28 (M): H 8.687 8.687 8.594 0.093 RESID 29 (S): N 113.279 113.279 115.385 -2.106 RESID 29 (S): HA 4.245 4.245 4.406 -0.161 RESID 29 (S): CA 61.815 61.815 61.131 0.684 RESID 29 (S): CB 62.447 62.447 63.137 -0.690 RESID 29 (S): H 8.387 8.387 8.348 0.039 RESID 30 (T): N 120.829 120.829 119.261 1.568 RESID 30 (T): HA 4.004 4.004 4.071 -0.066 RESID 30 (T): CA 66.957 66.957 66.236 0.722 RESID 30 (T): CB 67.626 67.626 68.607 -0.981 RESID 30 (T): H 8.406 8.406 7.651 0.755 RESID 31 (R): N 120.944 120.944 121.602 -0.658 RESID 31 (R): HA 3.870 3.870 3.901 -0.031 RESID 31 (R): CA 61.158 61.158 59.397 1.761 RESID 31 (R): CB 32.455 32.455 30.384 2.071 RESID 31 (R): H 8.955 8.955 8.493 0.462 RESID 32 (E): N 118.711 118.711 118.344 0.367 RESID 32 (E): HA 3.993 3.993 3.980 0.013 RESID 32 (E): CA 59.831 59.831 59.230 0.602 RESID 32 (E): CB 29.233 29.233 29.066 0.167 RESID 32 (E): H 8.608 8.608 8.320 0.288 RESID 33 (E): N 121.133 121.133 120.244 0.889 RESID 33 (E): HA 3.997 3.997 3.608 0.389 RESID 33 (E): CA 59.692 59.692 58.642 1.050 RESID 33 (E): CB 29.352 29.352 29.149 0.203 RESID 33 (E): H 7.639 7.639 7.514 0.125 RESID 34 (I): N 119.761 119.761 119.651 0.110 RESID 34 (I): HA 3.631 3.631 3.628 0.003 RESID 34 (I): CA 64.728 64.728 65.340 -0.612 RESID 34 (I): CB 38.531 38.531 37.698 0.833 RESID 34 (I): H 8.415 8.415 7.613 0.802 RESID 35 (A): N 124.272 124.272 123.006 1.266 RESID 35 (A): HA 3.681 3.681 4.173 -0.492 RESID 35 (A): CA 55.709 55.709 54.813 0.896 RESID 35 (A): CB 16.951 16.951 18.329 -1.378 RESID 35 (A): H 8.551 8.551 7.652 0.899 RESID 36 (V): N 118.330 118.330 118.710 -0.380 RESID 36 (V): HA 3.818 3.818 3.644 0.174 RESID 36 (V): CA 66.484 66.484 66.290 0.194 RESID 36 (V): CB 31.585 31.585 30.810 0.775 RESID 36 (V): H 7.791 7.791 7.286 0.505 RESID 37 (W): N 120.237 120.237 121.480 -1.243 RESID 37 (W): HA 4.631 4.631 4.353 0.278 RESID 37 (W): CA 59.100 59.100 58.955 0.145 RESID 37 (W): CB 29.815 29.815 29.482 0.333 RESID 37 (W): H 8.109 8.109 7.824 0.285 RESID 38 (T): N 104.809 104.809 107.280 -2.471 RESID 38 (T): HA 4.374 4.374 4.329 0.045 RESID 38 (T): CA 61.723 61.723 61.709 0.014 RESID 38 (T): CB 71.088 71.088 70.109 0.979 RESID 38 (T): H 8.011 8.011 7.836 0.175 RESID 39 (N): N 118.978 118.978 118.548 0.430 RESID 39 (N): HA 4.534 4.534 4.352 0.182 RESID 39 (N): CA 54.907 54.907 54.191 0.716 RESID 39 (N): CB 37.285 37.285 37.909 -0.624 RESID 39 (N): H 7.925 7.925 7.855 0.070 RESID 40 (L): N 120.124 120.124 119.200 0.924 RESID 40 (L): HA 5.045 5.045 4.826 0.219 RESID 40 (L): CA 53.068 53.068 54.007 -0.939 RESID 40 (L): CB 47.111 47.111 43.917 3.194 RESID 40 (L): H 8.635 8.635 8.289 0.346 RESID 41 (T): N 106.690 106.690 108.310 -1.620 RESID 41 (T): HA 4.715 4.715 4.560 0.155 RESID 41 (T): CA 59.511 59.511 59.344 0.167 RESID 41 (T): CB 71.419 71.419 71.862 -0.443 RESID 41 (T): H 7.081 7.081 7.802 -0.721 RESID 42 (E): N 124.087 124.087 124.417 -0.330 RESID 42 (E): HA 3.630 3.630 3.860 -0.230 RESID 42 (E): CA 61.533 61.533 60.787 0.746 RESID 42 (E): CB 28.416 28.416 29.575 -1.159 RESID 42 (E): H 9.452 9.452 8.992 0.460 RESID 43 (A): N 119.687 119.687 120.635 -0.948 RESID 43 (A): HA 4.010 4.010 4.195 -0.185 RESID 43 (A): CA 55.619 55.619 55.009 0.610 RESID 43 (A): CB 18.599 18.599 18.161 0.438 RESID 43 (A): H 8.467 8.467 8.512 -0.045 RESID 44 (R): N 116.856 116.856 118.487 -1.631 RESID 44 (R): HA 4.313 4.313 4.219 0.094 RESID 44 (R): CA 59.034 59.034 58.266 0.768 RESID 44 (R): CB 31.485 31.485 29.676 1.809 RESID 44 (R): H 7.657 7.657 7.894 -0.237 RESID 45 (V): N 120.046 120.046 120.740 -0.694 RESID 45 (V): HA 3.764 3.764 3.807 -0.043 RESID 45 (V): CA 67.308 67.308 66.734 0.574 RESID 45 (V): CB 32.535 32.535 31.441 1.094 RESID 45 (V): H 8.008 8.008 8.345 -0.337 RESID 46 (R): N 121.544 121.544 120.583 0.961 RESID 46 (R): HA 3.934 3.934 4.040 -0.106 RESID 46 (R): CA 60.608 60.608 60.207 0.401 RESID 46 (R): CB 30.569 30.569 30.199 0.370 RESID 46 (R): H 9.432 9.432 7.944 1.488 RESID 47 (V): N 120.747 120.747 119.196 1.551 RESID 47 (V): HA 3.642 3.642 3.674 -0.032 RESID 47 (V): CA 67.087 67.087 66.554 0.533 RESID 47 (V): CB 32.467 32.467 31.577 0.890 RESID 47 (V): H 8.103 8.103 8.348 -0.245 RESID 48 (W): N 122.857 122.857 121.605 1.252 RESID 48 (W): HA 4.883 4.883 4.071 0.812 RESID 48 (W): H 8.430 8.430 7.759 0.671 RESID 49 (F): N 118.314 118.314 118.596 -0.282 RESID 49 (F): HA 3.715 3.715 4.013 -0.298 RESID 49 (F): CA 63.608 63.608 62.742 0.866 RESID 49 (F): CB 39.456 39.456 39.347 0.109 RESID 49 (F): H 9.045 9.045 8.585 0.460 RESID 50 (K): N 121.307 121.307 119.106 2.201 RESID 50 (K): HA 3.942 3.942 3.939 0.003 RESID 50 (K): CA 60.667 60.667 60.078 0.589 RESID 50 (K): CB 33.213 33.213 32.093 1.120 RESID 50 (K): H 7.915 7.915 8.692 -0.777 RESID 51 (N): N 119.377 119.377 119.572 -0.195 RESID 51 (N): HA 4.506 4.506 4.411 0.095 RESID 51 (N): CA 56.168 56.168 55.855 0.312 RESID 51 (N): CB 38.233 38.233 37.863 0.370 RESID 51 (N): H 8.669 8.669 8.096 0.573 RESID 52 (R): N 125.530 125.530 119.829 5.701 RESID 52 (R): HA 3.682 3.682 3.574 0.108 RESID 52 (R): CB 27.575 27.575 28.995 -1.420 RESID 52 (R): H 8.851 8.851 7.932 0.919 RESID 53 (R): N 120.194 120.194 117.918 2.276 RESID 53 (R): HA 4.299 4.299 4.278 0.021 RESID 53 (R): CA 61.263 61.263 58.932 2.331 RESID 53 (R): CB 31.479 31.479 30.655 0.824 RESID 53 (R): H 8.620 8.620 7.617 1.003 RESID 54 (A): N 121.998 121.998 122.791 -0.793 RESID 54 (A): HA 4.340 4.340 4.176 0.164 RESID 54 (A): CA 55.635 55.635 54.863 0.772 RESID 54 (A): CB 17.490 17.490 18.023 -0.534 RESID 54 (A): H 7.386 7.386 8.569 -1.183 RESID 55 (K): N 120.111 120.111 118.816 1.295 RESID 55 (K): HA 4.066 4.066 3.945 0.121 RESID 55 (K): CA 59.624 59.624 58.225 1.399 RESID 55 (K): H 7.716 7.716 7.805 -0.089 RESID 56 (W): N 121.249 121.249 121.425 -0.176 RESID 56 (W): HA 4.571 4.571 4.362 0.209 RESID 56 (W): CA 60.423 60.423 60.759 -0.336 RESID 56 (W): CB 29.651 29.651 29.151 0.500 RESID 56 (W): H 8.362 8.362 8.183 0.179 RESID 57 (R): N 117.543 117.543 118.096 -0.553 RESID 57 (R): HA 3.878 3.878 3.564 0.314 RESID 57 (R): CA 59.707 59.707 58.218 1.489 RESID 57 (R): CB 31.292 31.292 29.104 2.188 RESID 57 (R): H 8.464 8.464 7.607 0.857 RESID 58 (K): N 118.252 118.252 117.388 0.864 RESID 58 (K): HA 4.208 4.208 4.153 0.055 RESID 58 (K): CA 58.299 58.299 57.769 0.530 RESID 58 (K): CB 33.132 33.132 31.557 1.575 RESID 58 (K): H 7.770 7.770 8.066 -0.296 RESID 59 (R): N 116.854 116.854 118.058 -1.204 RESID 59 (R): HA 4.403 4.403 4.373 0.030 RESID 59 (R): CA 56.217 56.217 57.442 -1.225 RESID 59 (R): CB 31.201 31.201 32.190 -0.989 RESID 59 (R): H 7.978 7.978 7.478 0.500 RESID 60 (E): N 119.450 119.450 116.508 2.942 RESID 60 (E): HA 3.983 3.983 4.468 -0.485 RESID 60 (E): CA 56.923 56.923 56.478 0.445 RESID 60 (E): CB 30.001 30.001 31.564 -1.563 RESID 60 (E): H 8.078 8.078 8.277 -0.199 RESID 61 (E): N 120.134 120.134 117.913 2.221 RESID 61 (E): HA 3.774 3.774 3.688 0.086 RESID 61 (E): CA 57.450 57.450 58.891 -1.441 RESID 61 (E): CB 29.897 29.897 28.946 0.951 RESID 61 (E): H 7.889 7.889 7.938 -0.049 RESID 62 (F): N 118.794 118.794 115.161 3.633 RESID 62 (F): HA 4.578 4.578 4.651 -0.073 RESID 62 (F): CA 56.961 56.961 58.727 -1.766 RESID 62 (F): CB 39.297 39.297 41.129 -1.832 RESID 62 (F): H 7.731 7.731 7.842 -0.111 RESID 63 (I): N 123.529 123.529 122.866 0.663 RESID 63 (I): HA 4.130 4.130 3.899 0.231 RESID 63 (I): CA 60.934 60.934 61.293 -0.359 RESID 63 (I): CB 38.543 38.543 37.390 1.153 RESID 63 (I): H 7.802 7.802 7.631 0.171 RESID 64 (V): N 125.799 125.799 127.272 -1.473 RESID 64 (V): HA 4.197 4.197 4.358 -0.161 RESID 64 (V): CA 62.225 62.225 61.639 0.586 RESID 64 (V): CB 32.811 32.811 33.627 -0.816 RESID 64 (V): H 8.292 8.292 8.296 -0.004 RESID 65 (T): N 118.825 118.825 115.867 2.958 RESID 65 (T): HA 4.440 4.440 4.466 -0.026 RESID 65 (T): CA 61.236 61.236 61.704 -0.468 RESID 65 (T): CB 70.114 70.114 69.302 0.812 RESID 65 (T): H 8.353 8.353 8.115 0.238 N HA C CA CB H RESID 3 (R): 4.006 -0.234 ----- 0.599 ----- 0.539 RESID 4 (Q): -0.207 0.035 ----- -0.458 0.509 -0.147 RESID 5 (R): 3.118 0.068 ----- ----- ----- 0.376 RESID 6 (T): 12.351 -0.309 ----- 3.020 -0.340 0.064 RESID 7 (H): 3.725 0.058 ----- ----- -2.038 0.305 RESID 8 (F): 2.005 0.088 ----- ----- 0.651 0.449 RESID 9 (T): 0.304 -0.051 ----- -0.405 ----- 0.937 RESID 10 (S): -1.404 0.225 ----- -0.310 -0.261 0.121 RESID 11 (Q): 0.621 -0.083 ----- 1.371 -0.140 -0.092 RESID 12 (Q): -0.217 -0.162 ----- 0.657 -1.034 0.144 RESID 13 (L): -2.912 -0.040 ----- 0.393 0.087 -0.058 RESID 14 (Q): 0.056 0.042 ----- 0.142 0.538 0.110 RESID 15 (E): 1.143 -0.071 ----- 0.295 0.190 -0.656 RESID 16 (L): 3.568 -0.363 ----- 0.264 -3.119 1.087 RESID 17 (E): -0.115 0.307 ----- -0.610 ----- -0.220 RESID 18 (A): -1.037 0.011 ----- 0.113 -0.177 0.194 RESID 19 (T): -0.948 -0.164 ----- 0.358 -0.890 0.598 RESID 20 (F): 3.632 -0.315 ----- 0.915 ----- 0.495 RESID 21 (Q): -3.518 -0.419 ----- -0.280 -0.913 -0.176 RESID 22 (R): 1.575 -0.164 ----- 0.976 -1.224 -0.724 RESID 23 (N): -0.248 -0.322 ----- 0.061 -1.221 -0.134 RESID 24 (R): -2.230 -0.231 ----- 0.970 1.643 -0.046 RESID 25 (Y): -3.898 -0.147 ----- 0.522 1.617 -0.327 RESID 26 (P): ----- 0.121 ----- -0.044 -0.702 ----- RESID 27 (D): -0.399 0.020 ----- -1.834 -2.402 0.016 RESID 28 (M): -3.331 -0.111 ----- 1.859 -0.458 0.093 RESID 29 (S): -2.106 -0.161 ----- 0.684 -0.690 0.039 RESID 30 (T): 1.568 -0.066 ----- 0.722 -0.981 0.755 RESID 31 (R): -0.658 -0.031 ----- 1.761 2.071 0.462 RESID 32 (E): 0.367 0.013 ----- 0.602 0.167 0.288 RESID 33 (E): 0.889 0.389 ----- 1.050 0.203 0.125 RESID 34 (I): 0.110 0.003 ----- -0.612 0.833 0.802 RESID 35 (A): 1.266 -0.492 ----- 0.896 -1.378 0.899 RESID 36 (V): -0.380 0.174 ----- 0.194 0.775 0.505 RESID 37 (W): -1.243 0.278 ----- 0.145 0.333 0.285 RESID 38 (T): -2.471 0.045 ----- 0.014 0.979 0.175 RESID 39 (N): 0.430 0.182 ----- 0.716 -0.624 0.070 RESID 40 (L): 0.924 0.219 ----- -0.939 3.194 0.346 RESID 41 (T): -1.620 0.155 ----- 0.167 -0.443 -0.721 RESID 42 (E): -0.330 -0.230 ----- 0.746 -1.159 0.460 RESID 43 (A): -0.948 -0.185 ----- 0.610 0.438 -0.045 RESID 44 (R): -1.631 0.094 ----- 0.768 1.809 -0.237 RESID 45 (V): -0.694 -0.043 ----- 0.574 1.094 -0.337 RESID 46 (R): 0.961 -0.106 ----- 0.401 0.370 1.488 RESID 47 (V): 1.551 -0.032 ----- 0.533 0.890 -0.245 RESID 48 (W): 1.252 0.812 ----- ----- ----- 0.671 RESID 49 (F): -0.282 -0.298 ----- 0.866 0.109 0.460 RESID 50 (K): 2.201 0.003 ----- 0.589 1.120 -0.777 RESID 51 (N): -0.195 0.095 ----- 0.312 0.370 0.573 RESID 52 (R): 5.701 0.108 ----- ----- -1.420 0.919 RESID 53 (R): 2.276 0.021 ----- 2.331 0.824 1.003 RESID 54 (A): -0.793 0.164 ----- 0.772 -0.534 -1.183 RESID 55 (K): 1.295 0.121 ----- 1.399 ----- -0.089 RESID 56 (W): -0.176 0.209 ----- -0.336 0.500 0.179 RESID 57 (R): -0.553 0.314 ----- 1.489 2.188 0.857 RESID 58 (K): 0.864 0.055 ----- 0.530 1.575 -0.296 RESID 59 (R): -1.204 0.030 ----- -1.225 -0.989 0.500 RESID 60 (E): 2.942 -0.485 ----- 0.445 -1.563 -0.199 RESID 61 (E): 2.221 0.086 ----- -1.441 0.951 -0.049 RESID 62 (F): 3.633 -0.073 ----- -1.766 -1.832 -0.111 RESID 63 (I): 0.663 0.231 ----- -0.359 1.153 0.171 RESID 64 (V): -1.473 -0.161 ----- 0.586 -0.816 -0.004 RESID 65 (T): 2.958 -0.026 ----- -0.468 0.812 0.238 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 63 Average Difference: -0.539 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 64 Average Difference: 0.016 +/- 0.222 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: 0.948 ppm Count: 59 Average Difference: -0.368 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 56 Average Difference: -0.012 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: -0.173 +/- 0.490 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 122.472 1.383 RESID 2 (R): HA 4.475 4.475 4.378 0.097 RESID 2 (R): CA 55.904 55.904 56.401 -0.497 RESID 2 (R): H 8.472 8.472 8.624 -0.152 RESID 3 (R): N 125.147 125.147 121.632 3.515 RESID 3 (R): HA 4.284 4.284 4.651 -0.367 RESID 3 (R): CA 56.385 56.385 55.372 1.013 RESID 3 (R): H 9.078 9.078 8.560 0.518 RESID 4 (Q): N 122.134 122.134 119.673 2.461 RESID 4 (Q): HA 4.301 4.301 4.650 -0.349 RESID 4 (Q): CA 55.571 55.571 55.048 0.523 RESID 4 (Q): CB 29.550 29.550 30.833 -1.283 RESID 4 (Q): H 8.475 8.475 8.477 -0.002 RESID 5 (R): N 124.132 124.132 121.441 2.691 RESID 5 (R): HA 4.285 4.285 4.717 -0.432 RESID 5 (R): H 8.631 8.631 8.652 -0.021 RESID 6 (T): N 125.523 125.523 116.996 8.527 RESID 6 (T): HA 3.831 3.831 4.262 -0.431 RESID 6 (T): CA 64.978 64.978 61.597 3.381 RESID 6 (T): CB 69.109 69.109 69.434 -0.325 RESID 6 (T): H 8.036 8.036 8.303 -0.267 RESID 7 (H): N 125.571 125.571 122.617 2.954 RESID 7 (H): HA 4.761 4.761 4.809 -0.048 RESID 7 (H): CB 28.769 28.769 31.113 -2.344 RESID 7 (H): H 8.690 8.690 8.328 0.362 RESID 8 (F): N 126.330 126.330 122.301 4.029 RESID 8 (F): HA 4.834 4.834 4.816 0.018 RESID 8 (F): CB 40.533 40.533 41.502 -0.969 RESID 8 (F): H 8.703 8.703 8.054 0.649 RESID 9 (T): N 113.642 113.642 113.681 -0.039 RESID 9 (T): HA 4.542 4.542 4.787 -0.245 RESID 9 (T): CA 60.379 60.379 60.553 -0.174 RESID 9 (T): H 9.165 9.165 9.176 -0.011 RESID 10 (S): N 116.602 116.602 118.855 -2.253 RESID 10 (S): HA 4.187 4.187 3.965 0.222 RESID 10 (S): CA 61.887 61.887 62.408 -0.521 RESID 10 (S): CB 62.286 62.286 62.832 -0.546 RESID 10 (S): H 9.188 9.188 8.918 0.270 RESID 11 (Q): N 120.969 120.969 120.263 0.706 RESID 11 (Q): HA 4.053 4.053 4.149 -0.096 RESID 11 (Q): CA 59.578 59.578 58.150 1.428 RESID 11 (Q): CB 27.914 27.914 28.284 -0.370 RESID 11 (Q): H 8.415 8.415 8.512 -0.097 RESID 12 (Q): N 119.255 119.255 118.085 1.170 RESID 12 (Q): HA 3.833 3.833 4.089 -0.256 RESID 12 (Q): CA 59.436 59.436 58.522 0.914 RESID 12 (Q): CB 27.965 27.965 29.396 -1.431 RESID 12 (Q): H 7.799 7.799 7.779 0.020 RESID 13 (L): N 117.041 117.041 121.397 -4.356 RESID 13 (L): HA 3.616 3.616 3.542 0.074 RESID 13 (L): CA 57.893 57.893 57.647 0.246 RESID 13 (L): CB 41.606 41.606 41.347 0.259 RESID 13 (L): H 8.299 8.299 8.323 -0.024 RESID 14 (Q): N 118.025 118.025 116.768 1.257 RESID 14 (Q): HA 3.992 3.992 4.207 -0.215 RESID 14 (Q): CA 59.157 59.157 57.935 1.222 RESID 14 (Q): CB 28.507 28.507 28.164 0.343 RESID 14 (Q): H 8.160 8.160 7.945 0.215 RESID 15 (E): N 119.789 119.789 118.360 1.429 RESID 15 (E): HA 4.181 4.181 4.386 -0.205 RESID 15 (E): CA 58.538 58.538 57.389 1.149 RESID 15 (E): CB 29.450 29.450 30.632 -1.182 RESID 15 (E): H 7.582 7.582 7.984 -0.402 RESID 16 (L): N 123.483 123.483 120.982 2.501 RESID 16 (L): HA 3.513 3.513 4.095 -0.582 RESID 16 (L): CA 58.570 58.570 58.458 0.112 RESID 16 (L): CB 37.866 37.866 41.214 -3.348 RESID 16 (L): H 8.313 8.313 7.289 1.024 RESID 17 (E): N 119.146 119.146 120.129 -0.983 RESID 17 (E): HA 4.405 4.405 4.188 0.217 RESID 17 (E): CA 58.930 58.930 59.718 -0.787 RESID 17 (E): H 8.257 8.257 8.634 -0.377 RESID 18 (A): N 120.611 120.611 121.216 -0.605 RESID 18 (A): HA 4.180 4.180 4.288 -0.108 RESID 18 (A): CA 55.184 55.184 54.479 0.705 RESID 18 (A): CB 18.014 18.014 18.199 -0.185 RESID 18 (A): H 7.954 7.954 8.673 -0.719 RESID 19 (T): N 113.517 113.517 115.137 -1.620 RESID 19 (T): HA 4.103 4.103 4.236 -0.133 RESID 19 (T): CA 66.956 66.956 66.286 0.670 RESID 19 (T): CB 68.338 68.338 69.790 -1.452 RESID 19 (T): H 7.940 7.940 7.404 0.536 RESID 20 (F): N 125.431 125.431 122.388 3.043 RESID 20 (F): HA 4.373 4.373 4.876 -0.503 RESID 20 (F): CA 61.742 61.742 60.248 1.494 RESID 20 (F): H 8.839 8.839 8.764 0.075 RESID 21 (Q): N 112.304 112.304 117.306 -5.002 RESID 21 (Q): HA 3.806 3.806 4.136 -0.330 RESID 21 (Q): CA 57.406 57.406 57.400 0.006 RESID 21 (Q): CB 28.151 28.151 28.584 -0.433 RESID 21 (Q): H 7.921 7.921 8.265 -0.344 RESID 22 (R): N 116.707 116.707 116.612 0.095 RESID 22 (R): HA 4.364 4.364 4.518 -0.154 RESID 22 (R): CA 57.145 57.145 55.981 1.164 RESID 22 (R): CB 31.565 31.565 32.031 -0.466 RESID 22 (R): H 7.408 7.408 8.016 -0.608 RESID 23 (N): N 119.274 119.274 119.394 -0.120 RESID 23 (N): HA 4.483 4.483 4.948 -0.465 RESID 23 (N): CA 52.834 52.834 52.661 0.173 RESID 23 (N): CB 38.563 38.563 40.294 -1.731 RESID 23 (N): H 8.251 8.251 8.444 -0.193 RESID 24 (R): N 121.408 121.408 125.232 -3.824 RESID 24 (R): HA 3.800 3.800 4.391 -0.591 RESID 24 (R): CA 57.646 57.646 58.259 -0.613 RESID 24 (R): CB 31.003 31.003 30.192 0.811 RESID 24 (R): H 8.400 8.400 8.792 -0.392 RESID 25 (Y): N 113.992 113.992 118.537 -4.545 RESID 25 (Y): HA 4.658 4.658 4.802 -0.144 RESID 25 (Y): CA 55.691 55.691 54.862 0.829 RESID 25 (Y): CB 39.135 39.135 37.954 1.181 RESID 25 (Y): H 7.734 7.734 8.279 -0.545 RESID 26 (P): HA 4.411 4.411 4.423 -0.012 RESID 26 (P): CA 62.665 62.665 62.567 0.098 RESID 26 (P): CB 31.053 31.053 31.752 -0.699 RESID 27 (D): N 124.189 124.189 124.568 -0.379 RESID 27 (D): HA 4.494 4.494 4.524 -0.030 RESID 27 (D): CA 52.530 52.530 53.745 -1.215 RESID 27 (D): CB 40.573 40.573 42.590 -2.017 RESID 27 (D): H 8.467 8.467 8.135 0.332 RESID 28 (M): N 119.367 119.367 116.231 3.136 RESID 28 (M): HA 3.861 3.861 4.040 -0.179 RESID 28 (M): CA 60.361 60.361 58.558 1.803 RESID 28 (M): CB 32.022 32.022 32.300 -0.278 RESID 28 (M): H 8.687 8.687 8.447 0.240 RESID 29 (S): N 113.279 113.279 115.610 -2.331 RESID 29 (S): HA 4.245 4.245 4.282 -0.037 RESID 29 (S): CA 61.815 61.815 60.478 1.337 RESID 29 (S): CB 62.447 62.447 63.160 -0.713 RESID 29 (S): H 8.387 8.387 8.428 -0.041 RESID 30 (T): N 120.829 120.829 119.542 1.287 RESID 30 (T): HA 4.004 4.004 4.014 -0.010 RESID 30 (T): CA 66.957 66.957 67.130 -0.173 RESID 30 (T): CB 67.626 67.626 68.499 -0.873 RESID 30 (T): H 8.406 8.406 8.611 -0.205 RESID 31 (R): N 120.944 120.944 119.986 0.958 RESID 31 (R): HA 3.870 3.870 3.899 -0.029 RESID 31 (R): CA 61.158 61.158 59.730 1.428 RESID 31 (R): CB 32.455 32.455 29.984 2.471 RESID 31 (R): H 8.955 8.955 8.663 0.292 RESID 32 (E): N 118.711 118.711 119.803 -1.092 RESID 32 (E): HA 3.993 3.993 4.004 -0.011 RESID 32 (E): CA 59.831 59.831 58.988 0.843 RESID 32 (E): CB 29.233 29.233 28.945 0.287 RESID 32 (E): H 8.608 8.608 8.112 0.496 RESID 33 (E): N 121.133 121.133 120.354 0.779 RESID 33 (E): HA 3.997 3.997 3.554 0.443 RESID 33 (E): CA 59.692 59.692 58.742 0.950 RESID 33 (E): CB 29.352 29.352 29.450 -0.098 RESID 33 (E): H 7.639 7.639 7.953 -0.314 RESID 34 (I): N 119.761 119.761 120.150 -0.389 RESID 34 (I): HA 3.631 3.631 3.620 0.011 RESID 34 (I): CA 64.728 64.728 65.336 -0.608 RESID 34 (I): CB 38.531 38.531 37.824 0.707 RESID 34 (I): H 8.415 8.415 8.062 0.353 RESID 35 (A): N 124.272 124.272 121.115 3.157 RESID 35 (A): HA 3.681 3.681 4.113 -0.432 RESID 35 (A): CA 55.709 55.709 54.526 1.183 RESID 35 (A): CB 16.951 16.951 18.414 -1.463 RESID 35 (A): H 8.551 8.551 8.031 0.520 RESID 36 (V): N 118.330 118.330 118.687 -0.357 RESID 36 (V): HA 3.818 3.818 3.696 0.122 RESID 36 (V): CA 66.484 66.484 66.634 -0.150 RESID 36 (V): CB 31.585 31.585 31.416 0.169 RESID 36 (V): H 7.791 7.791 7.135 0.656 RESID 37 (W): N 120.237 120.237 119.292 0.945 RESID 37 (W): HA 4.631 4.631 4.453 0.178 RESID 37 (W): CA 59.100 59.100 58.846 0.254 RESID 37 (W): CB 29.815 29.815 29.347 0.468 RESID 37 (W): H 8.109 8.109 7.297 0.812 RESID 38 (T): N 104.809 104.809 106.025 -1.216 RESID 38 (T): HA 4.374 4.374 4.537 -0.163 RESID 38 (T): CA 61.723 61.723 60.542 1.181 RESID 38 (T): CB 71.088 71.088 70.672 0.416 RESID 38 (T): H 8.011 8.011 7.904 0.107 RESID 39 (N): N 118.978 118.978 119.159 -0.181 RESID 39 (N): HA 4.534 4.534 4.433 0.101 RESID 39 (N): CA 54.907 54.907 54.309 0.598 RESID 39 (N): CB 37.285 37.285 37.534 -0.249 RESID 39 (N): H 7.925 7.925 7.834 0.091 RESID 40 (L): N 120.124 120.124 118.400 1.724 RESID 40 (L): HA 5.045 5.045 4.559 0.486 RESID 40 (L): CA 53.068 53.068 54.355 -1.287 RESID 40 (L): CB 47.111 47.111 43.689 3.422 RESID 40 (L): H 8.635 8.635 7.645 0.990 RESID 41 (T): N 106.690 106.690 108.375 -1.685 RESID 41 (T): HA 4.715 4.715 4.573 0.142 RESID 41 (T): CA 59.511 59.511 59.184 0.327 RESID 41 (T): CB 71.419 71.419 70.792 0.627 RESID 41 (T): H 7.081 7.081 7.922 -0.841 RESID 42 (E): N 124.087 124.087 122.244 1.843 RESID 42 (E): HA 3.630 3.630 3.937 -0.307 RESID 42 (E): CA 61.533 61.533 60.333 1.200 RESID 42 (E): CB 28.416 28.416 29.332 -0.916 RESID 42 (E): H 9.452 9.452 8.979 0.473 RESID 43 (A): N 119.687 119.687 121.558 -1.871 RESID 43 (A): HA 4.010 4.010 4.115 -0.105 RESID 43 (A): CA 55.619 55.619 54.884 0.735 RESID 43 (A): CB 18.599 18.599 18.303 0.296 RESID 43 (A): H 8.467 8.467 7.780 0.687 RESID 44 (R): N 116.856 116.856 118.395 -1.539 RESID 44 (R): HA 4.313 4.313 4.196 0.117 RESID 44 (R): CA 59.034 59.034 57.659 1.375 RESID 44 (R): CB 31.485 31.485 29.571 1.914 RESID 44 (R): H 7.657 7.657 7.576 0.081 RESID 45 (V): N 120.046 120.046 120.972 -0.926 RESID 45 (V): HA 3.764 3.764 3.777 -0.013 RESID 45 (V): CA 67.308 67.308 66.894 0.414 RESID 45 (V): CB 32.535 32.535 31.267 1.268 RESID 45 (V): H 8.008 8.008 8.250 -0.242 RESID 46 (R): N 121.544 121.544 118.636 2.908 RESID 46 (R): HA 3.934 3.934 3.938 -0.004 RESID 46 (R): CA 60.608 60.608 59.637 0.971 RESID 46 (R): CB 30.569 30.569 30.183 0.386 RESID 46 (R): H 9.432 9.432 8.244 1.188 RESID 47 (V): N 120.747 120.747 119.276 1.471 RESID 47 (V): HA 3.642 3.642 3.889 -0.247 RESID 47 (V): CA 67.087 67.087 66.067 1.020 RESID 47 (V): CB 32.467 32.467 31.570 0.897 RESID 47 (V): H 8.103 8.103 7.432 0.671 RESID 48 (W): N 122.857 122.857 122.716 0.141 RESID 48 (W): HA 4.883 4.883 4.100 0.783 RESID 48 (W): H 8.430 8.430 7.986 0.444 RESID 49 (F): N 118.314 118.314 118.095 0.219 RESID 49 (F): HA 3.715 3.715 3.656 0.059 RESID 49 (F): CA 63.608 63.608 62.363 1.245 RESID 49 (F): CB 39.456 39.456 38.953 0.503 RESID 49 (F): H 9.045 9.045 8.454 0.591 RESID 50 (K): N 121.307 121.307 118.828 2.479 RESID 50 (K): HA 3.942 3.942 3.891 0.051 RESID 50 (K): CA 60.667 60.667 59.393 1.274 RESID 50 (K): CB 33.213 33.213 31.748 1.465 RESID 50 (K): H 7.915 7.915 7.767 0.148 RESID 51 (N): N 119.377 119.377 119.119 0.258 RESID 51 (N): HA 4.506 4.506 4.469 0.037 RESID 51 (N): CA 56.168 56.168 55.832 0.336 RESID 51 (N): CB 38.233 38.233 38.077 0.156 RESID 51 (N): H 8.669 8.669 7.891 0.778 RESID 52 (R): N 125.530 125.530 121.266 4.264 RESID 52 (R): HA 3.682 3.682 3.743 -0.061 RESID 52 (R): CB 27.575 27.575 28.799 -1.224 RESID 52 (R): H 8.851 8.851 7.375 1.476 RESID 53 (R): N 120.194 120.194 119.485 0.709 RESID 53 (R): HA 4.299 4.299 4.109 0.190 RESID 53 (R): CA 61.263 61.263 58.594 2.669 RESID 53 (R): CB 31.479 31.479 29.444 2.035 RESID 53 (R): H 8.620 8.620 8.132 0.488 RESID 54 (A): N 121.998 121.998 122.078 -0.080 RESID 54 (A): HA 4.340 4.340 4.059 0.281 RESID 54 (A): CA 55.635 55.635 55.264 0.371 RESID 54 (A): CB 17.490 17.490 18.013 -0.523 RESID 54 (A): H 7.386 7.386 8.084 -0.698 RESID 55 (K): N 120.111 120.111 118.643 1.468 RESID 55 (K): HA 4.066 4.066 4.010 0.056 RESID 55 (K): CA 59.624 59.624 58.978 0.646 RESID 55 (K): H 7.716 7.716 7.942 -0.226 RESID 56 (W): N 121.249 121.249 121.372 -0.123 RESID 56 (W): HA 4.571 4.571 4.305 0.266 RESID 56 (W): CA 60.423 60.423 61.012 -0.589 RESID 56 (W): CB 29.651 29.651 29.549 0.102 RESID 56 (W): H 8.362 8.362 7.932 0.430 RESID 57 (R): N 117.543 117.543 118.628 -1.085 RESID 57 (R): HA 3.878 3.878 4.375 -0.497 RESID 57 (R): CA 59.707 59.707 58.710 0.997 RESID 57 (R): CB 31.292 31.292 29.614 1.678 RESID 57 (R): H 8.464 8.464 8.492 -0.028 RESID 58 (K): N 118.252 118.252 118.959 -0.707 RESID 58 (K): HA 4.208 4.208 4.182 0.026 RESID 58 (K): CA 58.299 58.299 58.707 -0.408 RESID 58 (K): CB 33.132 33.132 32.535 0.597 RESID 58 (K): H 7.770 7.770 8.204 -0.434 RESID 59 (R): N 116.854 116.854 118.067 -1.213 RESID 59 (R): HA 4.403 4.403 4.236 0.167 RESID 59 (R): CA 56.217 56.217 57.783 -1.566 RESID 59 (R): CB 31.201 31.201 30.935 0.266 RESID 59 (R): H 7.978 7.978 8.217 -0.239 RESID 60 (E): N 119.450 119.450 114.642 4.808 RESID 60 (E): HA 3.983 3.983 4.439 -0.456 RESID 60 (E): CA 56.923 56.923 55.528 1.395 RESID 60 (E): CB 30.001 30.001 30.458 -0.457 RESID 60 (E): H 8.078 8.078 7.997 0.081 RESID 61 (E): N 120.134 120.134 119.377 0.757 RESID 61 (E): HA 3.774 3.774 4.175 -0.401 RESID 61 (E): CA 57.450 57.450 59.591 -2.141 RESID 61 (E): CB 29.897 29.897 29.135 0.762 RESID 61 (E): H 7.889 7.889 8.215 -0.326 RESID 62 (F): N 118.794 118.794 111.981 6.813 RESID 62 (F): HA 4.578 4.578 5.275 -0.697 RESID 62 (F): CA 56.961 56.961 57.214 -0.253 RESID 62 (F): CB 39.297 39.297 41.274 -1.977 RESID 62 (F): H 7.731 7.731 7.752 -0.021 RESID 63 (I): N 123.529 123.529 123.304 0.225 RESID 63 (I): HA 4.130 4.130 3.885 0.245 RESID 63 (I): CA 60.934 60.934 61.364 -0.430 RESID 63 (I): CB 38.543 38.543 38.044 0.499 RESID 63 (I): H 7.802 7.802 7.214 0.588 RESID 64 (V): N 125.799 125.799 129.041 -3.242 RESID 64 (V): HA 4.197 4.197 3.971 0.226 RESID 64 (V): CA 62.225 62.225 63.752 -1.527 RESID 64 (V): CB 32.811 32.811 32.377 0.435 RESID 64 (V): H 8.292 8.292 8.302 -0.010 RESID 65 (T): N 118.825 118.825 121.273 -2.448 RESID 65 (T): HA 4.440 4.440 4.286 0.154 RESID 65 (T): CA 61.236 61.236 62.438 -1.202 RESID 65 (T): CB 70.114 70.114 69.221 0.893 RESID 65 (T): H 8.353 8.353 8.449 -0.096 N HA C CA CB H RESID 3 (R): 3.515 -0.367 ----- 1.013 ----- 0.518 RESID 4 (Q): 2.461 -0.349 ----- 0.523 -1.283 -0.002 RESID 5 (R): 2.691 -0.432 ----- ----- ----- -0.021 RESID 6 (T): 8.527 -0.431 ----- 3.381 -0.325 -0.267 RESID 7 (H): 2.954 -0.048 ----- ----- -2.344 0.362 RESID 8 (F): 4.029 0.018 ----- ----- -0.969 0.649 RESID 9 (T): -0.039 -0.245 ----- -0.174 ----- -0.011 RESID 10 (S): -2.253 0.222 ----- -0.521 -0.546 0.270 RESID 11 (Q): 0.706 -0.096 ----- 1.428 -0.370 -0.097 RESID 12 (Q): 1.170 -0.256 ----- 0.914 -1.431 0.020 RESID 13 (L): -4.356 0.074 ----- 0.246 0.259 -0.024 RESID 14 (Q): 1.257 -0.215 ----- 1.222 0.343 0.215 RESID 15 (E): 1.429 -0.205 ----- 1.149 -1.182 -0.402 RESID 16 (L): 2.501 -0.582 ----- 0.112 -3.348 1.024 RESID 17 (E): -0.983 0.217 ----- -0.787 ----- -0.377 RESID 18 (A): -0.605 -0.108 ----- 0.705 -0.185 -0.719 RESID 19 (T): -1.620 -0.133 ----- 0.670 -1.452 0.536 RESID 20 (F): 3.043 -0.503 ----- 1.494 ----- 0.075 RESID 21 (Q): -5.002 -0.330 ----- 0.006 -0.433 -0.344 RESID 22 (R): 0.095 -0.154 ----- 1.164 -0.466 -0.608 RESID 23 (N): -0.120 -0.465 ----- 0.173 -1.731 -0.193 RESID 24 (R): -3.824 -0.591 ----- -0.613 0.811 -0.392 RESID 25 (Y): -4.545 -0.144 ----- 0.829 1.181 -0.545 RESID 26 (P): ----- -0.012 ----- 0.098 -0.699 ----- RESID 27 (D): -0.379 -0.030 ----- -1.215 -2.017 0.332 RESID 28 (M): 3.136 -0.179 ----- 1.803 -0.278 0.240 RESID 29 (S): -2.331 -0.037 ----- 1.337 -0.713 -0.041 RESID 30 (T): 1.287 -0.010 ----- -0.173 -0.873 -0.205 RESID 31 (R): 0.958 -0.029 ----- 1.428 2.471 0.292 RESID 32 (E): -1.092 -0.011 ----- 0.843 0.287 0.496 RESID 33 (E): 0.779 0.443 ----- 0.950 -0.098 -0.314 RESID 34 (I): -0.389 0.011 ----- -0.608 0.707 0.353 RESID 35 (A): 3.157 -0.432 ----- 1.183 -1.463 0.520 RESID 36 (V): -0.357 0.122 ----- -0.150 0.169 0.656 RESID 37 (W): 0.945 0.178 ----- 0.254 0.468 0.812 RESID 38 (T): -1.216 -0.163 ----- 1.181 0.416 0.107 RESID 39 (N): -0.181 0.101 ----- 0.598 -0.249 0.091 RESID 40 (L): 1.724 0.486 ----- -1.287 3.422 0.990 RESID 41 (T): -1.685 0.142 ----- 0.327 0.627 -0.841 RESID 42 (E): 1.843 -0.307 ----- 1.200 -0.916 0.473 RESID 43 (A): -1.871 -0.105 ----- 0.735 0.296 0.687 RESID 44 (R): -1.539 0.117 ----- 1.375 1.914 0.081 RESID 45 (V): -0.926 -0.013 ----- 0.414 1.268 -0.242 RESID 46 (R): 2.908 -0.004 ----- 0.971 0.386 1.188 RESID 47 (V): 1.471 -0.247 ----- 1.020 0.897 0.671 RESID 48 (W): 0.141 0.783 ----- ----- ----- 0.444 RESID 49 (F): 0.219 0.059 ----- 1.245 0.503 0.591 RESID 50 (K): 2.479 0.051 ----- 1.274 1.465 0.148 RESID 51 (N): 0.258 0.037 ----- 0.336 0.156 0.778 RESID 52 (R): 4.264 -0.061 ----- ----- -1.224 1.476 RESID 53 (R): 0.709 0.190 ----- 2.669 2.035 0.488 RESID 54 (A): -0.080 0.281 ----- 0.371 -0.523 -0.698 RESID 55 (K): 1.468 0.056 ----- 0.646 ----- -0.226 RESID 56 (W): -0.123 0.266 ----- -0.589 0.102 0.430 RESID 57 (R): -1.085 -0.497 ----- 0.997 1.678 -0.028 RESID 58 (K): -0.707 0.026 ----- -0.408 0.597 -0.434 RESID 59 (R): -1.213 0.167 ----- -1.566 0.266 -0.239 RESID 60 (E): 4.808 -0.456 ----- 1.395 -0.457 0.081 RESID 61 (E): 0.757 -0.401 ----- -2.141 0.762 -0.326 RESID 62 (F): 6.813 -0.697 ----- -0.253 -1.977 -0.021 RESID 63 (I): 0.225 0.245 ----- -0.430 0.499 0.588 RESID 64 (V): -3.242 0.226 ----- -1.527 0.435 -0.010 RESID 65 (T): -2.448 0.154 ----- -1.202 0.893 -0.096 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 63 Average Difference: -0.506 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 64 Average Difference: 0.071 +/- 0.282 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: 1.108 ppm Count: 59 Average Difference: -0.433 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 56 Average Difference: 0.040 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 63 Average Difference: -0.140 +/- 0.483 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 119.082 4.773 RESID 2 (R): HA 4.475 4.475 4.675 -0.200 RESID 2 (R): CA 55.904 55.904 54.822 1.082 RESID 2 (R): H 8.472 8.472 7.748 0.724 RESID 3 (R): N 125.147 125.147 120.622 4.525 RESID 3 (R): HA 4.284 4.284 4.427 -0.143 RESID 3 (R): CA 56.385 56.385 55.883 0.502 RESID 3 (R): H 9.078 9.078 8.481 0.597 RESID 4 (Q): N 122.134 122.134 120.435 1.699 RESID 4 (Q): HA 4.301 4.301 4.326 -0.025 RESID 4 (Q): CA 55.571 55.571 55.792 -0.221 RESID 4 (Q): CB 29.550 29.550 29.107 0.443 RESID 4 (Q): H 8.475 8.475 8.278 0.197 RESID 5 (R): N 124.132 124.132 119.915 4.217 RESID 5 (R): HA 4.285 4.285 4.471 -0.186 RESID 5 (R): H 8.631 8.631 8.330 0.301 RESID 6 (T): N 125.523 125.523 117.897 7.626 RESID 6 (T): HA 3.831 3.831 3.864 -0.033 RESID 6 (T): CA 64.978 64.978 62.849 2.129 RESID 6 (T): CB 69.109 69.109 68.853 0.256 RESID 6 (T): H 8.036 8.036 8.257 -0.221 RESID 7 (H): N 125.571 125.571 122.777 2.794 RESID 7 (H): HA 4.761 4.761 4.456 0.305 RESID 7 (H): CB 28.769 28.769 29.896 -1.127 RESID 7 (H): H 8.690 8.690 7.426 1.264 RESID 8 (F): N 126.330 126.330 118.504 7.826 RESID 8 (F): HA 4.834 4.834 5.168 -0.334 RESID 8 (F): CB 40.533 40.533 41.436 -0.903 RESID 8 (F): H 8.703 8.703 7.316 1.387 RESID 9 (T): N 113.642 113.642 114.211 -0.569 RESID 9 (T): HA 4.542 4.542 4.864 -0.322 RESID 9 (T): CA 60.379 60.379 59.680 0.699 RESID 9 (T): H 9.165 9.165 9.117 0.048 RESID 10 (S): N 116.602 116.602 117.669 -1.067 RESID 10 (S): HA 4.187 4.187 4.068 0.119 RESID 10 (S): CA 61.887 61.887 61.464 0.423 RESID 10 (S): CB 62.286 62.286 62.988 -0.702 RESID 10 (S): H 9.188 9.188 8.840 0.348 RESID 11 (Q): N 120.969 120.969 120.274 0.695 RESID 11 (Q): HA 4.053 4.053 4.090 -0.037 RESID 11 (Q): CA 59.578 59.578 58.121 1.457 RESID 11 (Q): CB 27.914 27.914 28.048 -0.134 RESID 11 (Q): H 8.415 8.415 8.593 -0.178 RESID 12 (Q): N 119.255 119.255 118.085 1.170 RESID 12 (Q): HA 3.833 3.833 4.099 -0.266 RESID 12 (Q): CA 59.436 59.436 58.477 0.959 RESID 12 (Q): CB 27.965 27.965 29.335 -1.370 RESID 12 (Q): H 7.799 7.799 7.545 0.254 RESID 13 (L): N 117.041 117.041 121.127 -4.086 RESID 13 (L): HA 3.616 3.616 3.569 0.047 RESID 13 (L): CA 57.893 57.893 57.811 0.082 RESID 13 (L): CB 41.606 41.606 41.470 0.136 RESID 13 (L): H 8.299 8.299 8.621 -0.322 RESID 14 (Q): N 118.025 118.025 117.183 0.842 RESID 14 (Q): HA 3.992 3.992 4.009 -0.017 RESID 14 (Q): CA 59.157 59.157 58.847 0.310 RESID 14 (Q): CB 28.507 28.507 28.346 0.161 RESID 14 (Q): H 8.160 8.160 8.238 -0.078 RESID 15 (E): N 119.789 119.789 119.928 -0.139 RESID 15 (E): HA 4.181 4.181 4.285 -0.104 RESID 15 (E): CA 58.538 58.538 57.877 0.660 RESID 15 (E): CB 29.450 29.450 29.572 -0.122 RESID 15 (E): H 7.582 7.582 7.697 -0.115 RESID 16 (L): N 123.483 123.483 120.744 2.739 RESID 16 (L): HA 3.513 3.513 4.011 -0.498 RESID 16 (L): CA 58.570 58.570 58.316 0.254 RESID 16 (L): CB 37.866 37.866 41.134 -3.268 RESID 16 (L): H 8.313 8.313 7.457 0.856 RESID 17 (E): N 119.146 119.146 118.044 1.102 RESID 17 (E): HA 4.405 4.405 4.217 0.188 RESID 17 (E): CA 58.930 58.930 59.490 -0.560 RESID 17 (E): H 8.257 8.257 8.568 -0.311 RESID 18 (A): N 120.611 120.611 122.003 -1.392 RESID 18 (A): HA 4.180 4.180 4.226 -0.046 RESID 18 (A): CA 55.184 55.184 54.787 0.397 RESID 18 (A): CB 18.014 18.014 18.103 -0.089 RESID 18 (A): H 7.954 7.954 7.688 0.266 RESID 19 (T): N 113.517 113.517 116.301 -2.784 RESID 19 (T): HA 4.103 4.103 4.189 -0.086 RESID 19 (T): CA 66.956 66.956 66.414 0.542 RESID 19 (T): CB 68.338 68.338 69.036 -0.698 RESID 19 (T): H 7.940 7.940 7.761 0.179 RESID 20 (F): N 125.431 125.431 123.056 2.375 RESID 20 (F): HA 4.373 4.373 4.775 -0.402 RESID 20 (F): CA 61.742 61.742 60.532 1.210 RESID 20 (F): H 8.839 8.839 8.611 0.228 RESID 21 (Q): N 112.304 112.304 118.040 -5.736 RESID 21 (Q): HA 3.806 3.806 3.781 0.025 RESID 21 (Q): CA 57.406 57.406 57.773 -0.367 RESID 21 (Q): CB 28.151 28.151 28.698 -0.547 RESID 21 (Q): H 7.921 7.921 8.175 -0.254 RESID 22 (R): N 116.707 116.707 117.013 -0.306 RESID 22 (R): HA 4.364 4.364 4.413 -0.049 RESID 22 (R): CA 57.145 57.145 56.486 0.659 RESID 22 (R): CB 31.565 31.565 31.934 -0.369 RESID 22 (R): H 7.408 7.408 7.786 -0.378 RESID 23 (N): N 119.274 119.274 118.965 0.309 RESID 23 (N): HA 4.483 4.483 4.903 -0.420 RESID 23 (N): CA 52.834 52.834 52.819 0.015 RESID 23 (N): CB 38.563 38.563 40.444 -1.881 RESID 23 (N): H 8.251 8.251 8.440 -0.189 RESID 24 (R): N 121.408 121.408 124.545 -3.137 RESID 24 (R): HA 3.800 3.800 4.401 -0.601 RESID 24 (R): CA 57.646 57.646 57.855 -0.209 RESID 24 (R): CB 31.003 31.003 30.672 0.332 RESID 24 (R): H 8.400 8.400 8.694 -0.294 RESID 25 (Y): N 113.992 113.992 117.825 -3.833 RESID 25 (Y): HA 4.658 4.658 4.837 -0.179 RESID 25 (Y): CA 55.691 55.691 55.575 0.116 RESID 25 (Y): CB 39.135 39.135 39.178 -0.044 RESID 25 (Y): H 7.734 7.734 8.071 -0.337 RESID 26 (P): HA 4.411 4.411 4.360 0.051 RESID 26 (P): CA 62.665 62.665 62.551 0.114 RESID 26 (P): CB 31.053 31.053 32.300 -1.247 RESID 27 (D): N 124.189 124.189 118.790 5.399 RESID 27 (D): HA 4.494 4.494 4.672 -0.178 RESID 27 (D): CA 52.530 52.530 53.817 -1.287 RESID 27 (D): CB 40.573 40.573 43.251 -2.678 RESID 27 (D): H 8.467 8.467 8.158 0.309 RESID 28 (M): N 119.367 119.367 121.728 -2.361 RESID 28 (M): HA 3.861 3.861 4.159 -0.298 RESID 28 (M): CA 60.361 60.361 58.480 1.881 RESID 28 (M): CB 32.022 32.022 32.426 -0.404 RESID 28 (M): H 8.687 8.687 8.608 0.079 RESID 29 (S): N 113.279 113.279 112.680 0.599 RESID 29 (S): HA 4.245 4.245 4.376 -0.131 RESID 29 (S): CA 61.815 61.815 60.438 1.377 RESID 29 (S): CB 62.447 62.447 63.211 -0.764 RESID 29 (S): H 8.387 8.387 8.588 -0.201 RESID 30 (T): N 120.829 120.829 118.000 2.829 RESID 30 (T): HA 4.004 4.004 4.499 -0.495 RESID 30 (T): CA 66.957 66.957 64.623 2.334 RESID 30 (T): CB 67.626 67.626 70.011 -2.385 RESID 30 (T): H 8.406 8.406 7.529 0.877 RESID 31 (R): N 120.944 120.944 121.517 -0.573 RESID 31 (R): HA 3.870 3.870 3.859 0.011 RESID 31 (R): CA 61.158 61.158 60.113 1.045 RESID 31 (R): CB 32.455 32.455 30.199 2.256 RESID 31 (R): H 8.955 8.955 8.601 0.354 RESID 32 (E): N 118.711 118.711 118.260 0.451 RESID 32 (E): HA 3.993 3.993 4.029 -0.036 RESID 32 (E): CA 59.831 59.831 59.035 0.796 RESID 32 (E): CB 29.233 29.233 28.815 0.418 RESID 32 (E): H 8.608 8.608 7.882 0.726 RESID 33 (E): N 121.133 121.133 120.206 0.927 RESID 33 (E): HA 3.997 3.997 3.570 0.427 RESID 33 (E): CA 59.692 59.692 58.337 1.355 RESID 33 (E): CB 29.352 29.352 29.400 -0.048 RESID 33 (E): H 7.639 7.639 7.527 0.112 RESID 34 (I): N 119.761 119.761 120.261 -0.500 RESID 34 (I): HA 3.631 3.631 3.611 0.020 RESID 34 (I): CA 64.728 64.728 65.662 -0.934 RESID 34 (I): CB 38.531 38.531 37.557 0.974 RESID 34 (I): H 8.415 8.415 7.885 0.530 RESID 35 (A): N 124.272 124.272 122.760 1.512 RESID 35 (A): HA 3.681 3.681 4.158 -0.477 RESID 35 (A): CA 55.709 55.709 54.894 0.815 RESID 35 (A): CB 16.951 16.951 18.497 -1.546 RESID 35 (A): H 8.551 8.551 7.734 0.817 RESID 36 (V): N 118.330 118.330 117.320 1.010 RESID 36 (V): HA 3.818 3.818 3.675 0.143 RESID 36 (V): CA 66.484 66.484 66.085 0.399 RESID 36 (V): CB 31.585 31.585 30.946 0.639 RESID 36 (V): H 7.791 7.791 7.475 0.316 RESID 37 (W): N 120.237 120.237 119.002 1.235 RESID 37 (W): HA 4.631 4.631 4.461 0.170 RESID 37 (W): CA 59.100 59.100 58.204 0.896 RESID 37 (W): CB 29.815 29.815 29.775 0.040 RESID 37 (W): H 8.109 8.109 7.809 0.300 RESID 38 (T): N 104.809 104.809 106.961 -2.152 RESID 38 (T): HA 4.374 4.374 4.468 -0.094 RESID 38 (T): CA 61.723 61.723 61.634 0.089 RESID 38 (T): CB 71.088 71.088 70.120 0.968 RESID 38 (T): H 8.011 8.011 7.610 0.401 RESID 39 (N): N 118.978 118.978 118.103 0.875 RESID 39 (N): HA 4.534 4.534 4.427 0.107 RESID 39 (N): CA 54.907 54.907 54.668 0.239 RESID 39 (N): CB 37.285 37.285 38.166 -0.881 RESID 39 (N): H 7.925 7.925 8.195 -0.270 RESID 40 (L): N 120.124 120.124 117.676 2.448 RESID 40 (L): HA 5.045 5.045 4.359 0.686 RESID 40 (L): CA 53.068 53.068 55.690 -2.622 RESID 40 (L): CB 47.111 47.111 43.290 3.821 RESID 40 (L): H 8.635 8.635 7.399 1.236 RESID 41 (T): N 106.690 106.690 107.578 -0.888 RESID 41 (T): HA 4.715 4.715 4.610 0.105 RESID 41 (T): CA 59.511 59.511 59.842 -0.331 RESID 41 (T): CB 71.419 71.419 71.124 0.295 RESID 41 (T): H 7.081 7.081 8.011 -0.930 RESID 42 (E): N 124.087 124.087 123.396 0.691 RESID 42 (E): HA 3.630 3.630 3.885 -0.255 RESID 42 (E): CA 61.533 61.533 60.413 1.120 RESID 42 (E): CB 28.416 28.416 29.310 -0.894 RESID 42 (E): H 9.452 9.452 8.992 0.460 RESID 43 (A): N 119.687 119.687 119.812 -0.125 RESID 43 (A): HA 4.010 4.010 4.222 -0.212 RESID 43 (A): CA 55.619 55.619 54.640 0.979 RESID 43 (A): CB 18.599 18.599 18.221 0.378 RESID 43 (A): H 8.467 8.467 8.516 -0.049 RESID 44 (R): N 116.856 116.856 118.231 -1.375 RESID 44 (R): HA 4.313 4.313 4.396 -0.083 RESID 44 (R): CA 59.034 59.034 57.566 1.468 RESID 44 (R): CB 31.485 31.485 29.979 1.506 RESID 44 (R): H 7.657 7.657 8.039 -0.382 RESID 45 (V): N 120.046 120.046 121.562 -1.516 RESID 45 (V): HA 3.764 3.764 3.841 -0.077 RESID 45 (V): CA 67.308 67.308 66.928 0.380 RESID 45 (V): CB 32.535 32.535 31.384 1.151 RESID 45 (V): H 8.008 8.008 7.793 0.215 RESID 46 (R): N 121.544 121.544 120.299 1.245 RESID 46 (R): HA 3.934 3.934 4.063 -0.129 RESID 46 (R): CA 60.608 60.608 60.030 0.578 RESID 46 (R): CB 30.569 30.569 30.202 0.367 RESID 46 (R): H 9.432 9.432 8.180 1.252 RESID 47 (V): N 120.747 120.747 119.221 1.526 RESID 47 (V): HA 3.642 3.642 3.780 -0.138 RESID 47 (V): CA 67.087 67.087 67.071 0.016 RESID 47 (V): CB 32.467 32.467 31.615 0.852 RESID 47 (V): H 8.103 8.103 7.872 0.231 RESID 48 (W): N 122.857 122.857 121.441 1.416 RESID 48 (W): HA 4.883 4.883 4.110 0.773 RESID 48 (W): H 8.430 8.430 7.970 0.460 RESID 49 (F): N 118.314 118.314 118.373 -0.059 RESID 49 (F): HA 3.715 3.715 3.885 -0.170 RESID 49 (F): CA 63.608 63.608 62.704 0.904 RESID 49 (F): CB 39.456 39.456 39.096 0.360 RESID 49 (F): H 9.045 9.045 8.512 0.533 RESID 50 (K): N 121.307 121.307 119.200 2.107 RESID 50 (K): HA 3.942 3.942 3.850 0.092 RESID 50 (K): CA 60.667 60.667 60.168 0.499 RESID 50 (K): CB 33.213 33.213 31.963 1.250 RESID 50 (K): H 7.915 7.915 8.375 -0.460 RESID 51 (N): N 119.377 119.377 118.917 0.460 RESID 51 (N): HA 4.506 4.506 4.451 0.055 RESID 51 (N): CA 56.168 56.168 56.231 -0.063 RESID 51 (N): CB 38.233 38.233 38.603 -0.370 RESID 51 (N): H 8.669 8.669 8.656 0.013 RESID 52 (R): N 125.530 125.530 119.042 6.488 RESID 52 (R): HA 3.682 3.682 3.852 -0.170 RESID 52 (R): CB 27.575 27.575 28.965 -1.390 RESID 52 (R): H 8.851 8.851 7.611 1.240 RESID 53 (R): N 120.194 120.194 119.563 0.631 RESID 53 (R): HA 4.299 4.299 4.136 0.163 RESID 53 (R): CA 61.263 61.263 57.537 3.726 RESID 53 (R): CB 31.479 31.479 29.269 2.210 RESID 53 (R): H 8.620 8.620 7.415 1.205 RESID 54 (A): N 121.998 121.998 122.788 -0.790 RESID 54 (A): HA 4.340 4.340 4.105 0.235 RESID 54 (A): CA 55.635 55.635 54.870 0.765 RESID 54 (A): CB 17.490 17.490 18.052 -0.562 RESID 54 (A): H 7.386 7.386 8.630 -1.244 RESID 55 (K): N 120.111 120.111 119.446 0.665 RESID 55 (K): HA 4.066 4.066 3.992 0.074 RESID 55 (K): CA 59.624 59.624 59.225 0.399 RESID 55 (K): H 7.716 7.716 7.979 -0.263 RESID 56 (W): N 121.249 121.249 119.744 1.505 RESID 56 (W): HA 4.571 4.571 4.395 0.176 RESID 56 (W): CA 60.423 60.423 60.889 -0.466 RESID 56 (W): CB 29.651 29.651 29.727 -0.076 RESID 56 (W): H 8.362 8.362 7.858 0.504 RESID 57 (R): N 117.543 117.543 117.381 0.162 RESID 57 (R): HA 3.878 3.878 4.424 -0.546 RESID 57 (R): CA 59.707 59.707 58.037 1.670 RESID 57 (R): CB 31.292 31.292 30.535 0.757 RESID 57 (R): H 8.464 8.464 7.622 0.842 RESID 58 (K): N 118.252 118.252 120.439 -2.187 RESID 58 (K): HA 4.208 4.208 4.107 0.101 RESID 58 (K): CA 58.299 58.299 59.292 -0.993 RESID 58 (K): CB 33.132 33.132 32.302 0.830 RESID 58 (K): H 7.770 7.770 8.515 -0.745 RESID 59 (R): N 116.854 116.854 119.752 -2.898 RESID 59 (R): HA 4.403 4.403 4.152 0.251 RESID 59 (R): CA 56.217 56.217 58.424 -2.207 RESID 59 (R): CB 31.201 31.201 30.980 0.221 RESID 59 (R): H 7.978 7.978 7.511 0.467 RESID 60 (E): N 119.450 119.450 116.990 2.460 RESID 60 (E): HA 3.983 3.983 4.697 -0.714 RESID 60 (E): CA 56.923 56.923 55.962 0.961 RESID 60 (E): CB 30.001 30.001 29.988 0.012 RESID 60 (E): H 8.078 8.078 8.249 -0.171 RESID 61 (E): N 120.134 120.134 120.213 -0.079 RESID 61 (E): HA 3.774 3.774 4.211 -0.437 RESID 61 (E): CA 57.450 57.450 58.215 -0.765 RESID 61 (E): CB 29.897 29.897 29.583 0.314 RESID 61 (E): H 7.889 7.889 8.577 -0.688 RESID 62 (F): N 118.794 118.794 116.480 2.314 RESID 62 (F): HA 4.578 4.578 4.340 0.238 RESID 62 (F): CA 56.961 56.961 59.217 -2.256 RESID 62 (F): CB 39.297 39.297 39.691 -0.394 RESID 62 (F): H 7.731 7.731 8.126 -0.395 RESID 63 (I): N 123.529 123.529 121.561 1.968 RESID 63 (I): HA 4.130 4.130 4.211 -0.081 RESID 63 (I): CA 60.934 60.934 60.804 0.130 RESID 63 (I): CB 38.543 38.543 38.909 -0.366 RESID 63 (I): H 7.802 7.802 7.133 0.669 RESID 64 (V): N 125.799 125.799 126.878 -1.079 RESID 64 (V): HA 4.197 4.197 4.452 -0.256 RESID 64 (V): CA 62.225 62.225 61.771 0.454 RESID 64 (V): CB 32.811 32.811 34.049 -1.238 RESID 64 (V): H 8.292 8.292 8.338 -0.046 RESID 65 (T): N 118.825 118.825 115.482 3.343 RESID 65 (T): HA 4.440 4.440 3.988 0.452 RESID 65 (T): CA 61.236 61.236 63.574 -2.338 RESID 65 (T): CB 70.114 70.114 67.998 2.116 RESID 65 (T): H 8.353 8.353 8.242 0.111 N HA C CA CB H RESID 3 (R): 4.525 -0.143 ----- 0.502 ----- 0.597 RESID 4 (Q): 1.699 -0.025 ----- -0.221 0.443 0.197 RESID 5 (R): 4.217 -0.186 ----- ----- ----- 0.301 RESID 6 (T): 7.626 -0.033 ----- 2.129 0.256 -0.221 RESID 7 (H): 2.794 0.305 ----- ----- -1.127 1.264 RESID 8 (F): 7.826 -0.334 ----- ----- -0.903 1.387 RESID 9 (T): -0.569 -0.322 ----- 0.699 ----- 0.048 RESID 10 (S): -1.067 0.119 ----- 0.423 -0.702 0.348 RESID 11 (Q): 0.695 -0.037 ----- 1.457 -0.134 -0.178 RESID 12 (Q): 1.170 -0.266 ----- 0.959 -1.370 0.254 RESID 13 (L): -4.086 0.047 ----- 0.082 0.136 -0.322 RESID 14 (Q): 0.842 -0.017 ----- 0.310 0.161 -0.078 RESID 15 (E): -0.139 -0.104 ----- 0.660 -0.122 -0.115 RESID 16 (L): 2.739 -0.498 ----- 0.254 -3.268 0.856 RESID 17 (E): 1.102 0.188 ----- -0.560 ----- -0.311 RESID 18 (A): -1.392 -0.046 ----- 0.397 -0.089 0.266 RESID 19 (T): -2.784 -0.086 ----- 0.542 -0.698 0.179 RESID 20 (F): 2.375 -0.402 ----- 1.210 ----- 0.228 RESID 21 (Q): -5.736 0.025 ----- -0.367 -0.547 -0.254 RESID 22 (R): -0.306 -0.049 ----- 0.659 -0.369 -0.378 RESID 23 (N): 0.309 -0.420 ----- 0.015 -1.881 -0.189 RESID 24 (R): -3.137 -0.601 ----- -0.209 0.332 -0.294 RESID 25 (Y): -3.833 -0.179 ----- 0.116 -0.044 -0.337 RESID 26 (P): ----- 0.051 ----- 0.114 -1.247 ----- RESID 27 (D): 5.399 -0.178 ----- -1.287 -2.678 0.309 RESID 28 (M): -2.361 -0.298 ----- 1.881 -0.404 0.079 RESID 29 (S): 0.599 -0.131 ----- 1.377 -0.764 -0.201 RESID 30 (T): 2.829 -0.495 ----- 2.334 -2.385 0.877 RESID 31 (R): -0.573 0.011 ----- 1.045 2.256 0.354 RESID 32 (E): 0.451 -0.036 ----- 0.796 0.418 0.726 RESID 33 (E): 0.927 0.427 ----- 1.355 -0.048 0.112 RESID 34 (I): -0.500 0.020 ----- -0.934 0.974 0.530 RESID 35 (A): 1.512 -0.477 ----- 0.815 -1.546 0.817 RESID 36 (V): 1.010 0.143 ----- 0.399 0.639 0.316 RESID 37 (W): 1.235 0.170 ----- 0.896 0.040 0.300 RESID 38 (T): -2.152 -0.094 ----- 0.089 0.968 0.401 RESID 39 (N): 0.875 0.107 ----- 0.239 -0.881 -0.270 RESID 40 (L): 2.448 0.686 ----- -2.622 3.821 1.236 RESID 41 (T): -0.888 0.105 ----- -0.331 0.295 -0.930 RESID 42 (E): 0.691 -0.255 ----- 1.120 -0.894 0.460 RESID 43 (A): -0.125 -0.212 ----- 0.979 0.378 -0.049 RESID 44 (R): -1.375 -0.083 ----- 1.468 1.506 -0.382 RESID 45 (V): -1.516 -0.077 ----- 0.380 1.151 0.215 RESID 46 (R): 1.245 -0.129 ----- 0.578 0.367 1.252 RESID 47 (V): 1.526 -0.138 ----- 0.016 0.852 0.231 RESID 48 (W): 1.416 0.773 ----- ----- ----- 0.460 RESID 49 (F): -0.059 -0.170 ----- 0.904 0.360 0.533 RESID 50 (K): 2.107 0.092 ----- 0.499 1.250 -0.460 RESID 51 (N): 0.460 0.055 ----- -0.063 -0.370 0.013 RESID 52 (R): 6.488 -0.170 ----- ----- -1.390 1.240 RESID 53 (R): 0.631 0.163 ----- 3.726 2.210 1.205 RESID 54 (A): -0.790 0.235 ----- 0.765 -0.562 -1.244 RESID 55 (K): 0.665 0.074 ----- 0.399 ----- -0.263 RESID 56 (W): 1.505 0.176 ----- -0.466 -0.076 0.504 RESID 57 (R): 0.162 -0.546 ----- 1.670 0.757 0.842 RESID 58 (K): -2.187 0.101 ----- -0.993 0.830 -0.745 RESID 59 (R): -2.898 0.251 ----- -2.207 0.221 0.467 RESID 60 (E): 2.460 -0.714 ----- 0.961 0.012 -0.171 RESID 61 (E): -0.079 -0.437 ----- -0.765 0.314 -0.688 RESID 62 (F): 2.314 0.238 ----- -2.256 -0.394 -0.395 RESID 63 (I): 1.968 -0.081 ----- 0.130 -0.366 0.669 RESID 64 (V): -1.079 -0.256 ----- 0.454 -1.238 -0.046 RESID 65 (T): 3.343 0.452 ----- -2.338 2.116 0.111 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 63 Average Difference: -0.751 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 64 Average Difference: 0.061 +/- 0.281 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: 1.168 ppm Count: 59 Average Difference: -0.360 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 56 Average Difference: 0.061 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 63 Average Difference: -0.197 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): N 123.855 123.855 120.269 3.586 RESID 2 (R): HA 4.475 4.475 4.545 -0.070 RESID 2 (R): CA 55.904 55.904 55.736 0.168 RESID 2 (R): H 8.472 8.472 8.501 -0.029 RESID 3 (R): N 125.147 125.147 123.157 1.990 RESID 3 (R): HA 4.284 4.284 4.070 0.214 RESID 3 (R): CA 56.385 56.385 56.909 -0.524 RESID 3 (R): H 9.078 9.078 8.630 0.448 RESID 4 (Q): N 122.134 122.134 122.907 -0.773 RESID 4 (Q): HA 4.301 4.301 4.132 0.169 RESID 4 (Q): CA 55.571 55.571 56.194 -0.623 RESID 4 (Q): CB 29.550 29.550 28.944 0.606 RESID 4 (Q): H 8.475 8.475 8.593 -0.118 RESID 5 (R): N 124.132 124.132 121.426 2.706 RESID 5 (R): HA 4.285 4.285 4.131 0.154 RESID 5 (R): H 8.631 8.631 7.982 0.649 RESID 6 (T): N 125.523 125.523 115.713 9.810 RESID 6 (T): HA 3.831 3.831 4.158 -0.327 RESID 6 (T): CA 64.978 64.978 61.926 3.052 RESID 6 (T): CB 69.109 69.109 69.373 -0.264 RESID 6 (T): H 8.036 8.036 8.081 -0.045 RESID 7 (H): N 125.571 125.571 122.756 2.815 RESID 7 (H): HA 4.761 4.761 4.671 0.090 RESID 7 (H): CB 28.769 28.769 28.030 0.739 RESID 7 (H): H 8.690 8.690 8.582 0.108 RESID 8 (F): N 126.330 126.330 122.065 4.265 RESID 8 (F): HA 4.834 4.834 4.376 0.458 RESID 8 (F): CB 40.533 40.533 39.230 1.303 RESID 8 (F): H 8.703 8.703 7.997 0.706 RESID 9 (T): N 113.642 113.642 115.480 -1.838 RESID 9 (T): HA 4.542 4.542 4.464 0.078 RESID 9 (T): CA 60.379 60.379 62.046 -1.667 RESID 9 (T): H 9.165 9.165 9.138 0.027 RESID 10 (S): N 116.602 116.602 118.449 -1.847 RESID 10 (S): HA 4.187 4.187 4.084 0.103 RESID 10 (S): CA 61.887 61.887 61.617 0.270 RESID 10 (S): CB 62.286 62.286 62.996 -0.710 RESID 10 (S): H 9.188 9.188 8.878 0.310 RESID 11 (Q): N 120.969 120.969 121.310 -0.341 RESID 11 (Q): HA 4.053 4.053 4.080 -0.027 RESID 11 (Q): CA 59.578 59.578 58.485 1.093 RESID 11 (Q): CB 27.914 27.914 28.033 -0.119 RESID 11 (Q): H 8.415 8.415 8.530 -0.115 RESID 12 (Q): N 119.255 119.255 119.248 0.007 RESID 12 (Q): HA 3.833 3.833 3.905 -0.072 RESID 12 (Q): CA 59.436 59.436 58.814 0.622 RESID 12 (Q): CB 27.965 27.965 28.895 -0.930 RESID 12 (Q): H 7.799 7.799 7.716 0.083 RESID 13 (L): N 117.041 117.041 120.188 -3.147 RESID 13 (L): HA 3.616 3.616 3.555 0.061 RESID 13 (L): CA 57.893 57.893 57.530 0.363 RESID 13 (L): CB 41.606 41.606 41.364 0.242 RESID 13 (L): H 8.299 8.299 7.861 0.438 RESID 14 (Q): N 118.025 118.025 117.241 0.784 RESID 14 (Q): HA 3.992 3.992 4.186 -0.194 RESID 14 (Q): CA 59.157 59.157 58.438 0.719 RESID 14 (Q): CB 28.507 28.507 28.122 0.385 RESID 14 (Q): H 8.160 8.160 8.406 -0.246 RESID 15 (E): N 119.789 119.789 120.128 -0.339 RESID 15 (E): HA 4.181 4.181 4.208 -0.027 RESID 15 (E): CA 58.538 58.538 58.032 0.506 RESID 15 (E): CB 29.450 29.450 29.623 -0.173 RESID 15 (E): H 7.582 7.582 7.533 0.049 RESID 16 (L): N 123.483 123.483 120.668 2.815 RESID 16 (L): HA 3.513 3.513 3.798 -0.285 RESID 16 (L): CA 58.570 58.570 58.211 0.359 RESID 16 (L): CB 37.866 37.866 40.981 -3.115 RESID 16 (L): H 8.313 8.313 7.351 0.962 RESID 17 (E): N 119.146 119.146 118.884 0.262 RESID 17 (E): HA 4.405 4.405 4.070 0.335 RESID 17 (E): CA 58.930 58.930 59.588 -0.658 RESID 17 (E): H 8.257 8.257 8.628 -0.371 RESID 18 (A): N 120.611 120.611 121.828 -1.217 RESID 18 (A): HA 4.180 4.180 4.150 0.030 RESID 18 (A): CA 55.184 55.184 54.829 0.355 RESID 18 (A): CB 18.014 18.014 18.170 -0.156 RESID 18 (A): H 7.954 7.954 7.660 0.294 RESID 19 (T): N 113.517 113.517 114.990 -1.473 RESID 19 (T): HA 4.103 4.103 4.125 -0.022 RESID 19 (T): CA 66.956 66.956 66.496 0.460 RESID 19 (T): CB 68.338 68.338 68.956 -0.618 RESID 19 (T): H 7.940 7.940 7.606 0.334 RESID 20 (F): N 125.431 125.431 122.941 2.490 RESID 20 (F): HA 4.373 4.373 4.587 -0.214 RESID 20 (F): CA 61.742 61.742 60.802 0.940 RESID 20 (F): H 8.839 8.839 8.716 0.123 RESID 21 (Q): N 112.304 112.304 117.294 -4.990 RESID 21 (Q): HA 3.806 3.806 4.211 -0.405 RESID 21 (Q): CA 57.406 57.406 57.764 -0.358 RESID 21 (Q): CB 28.151 28.151 28.976 -0.825 RESID 21 (Q): H 7.921 7.921 8.152 -0.231 RESID 22 (R): N 116.707 116.707 115.523 1.184 RESID 22 (R): HA 4.364 4.364 4.495 -0.131 RESID 22 (R): CA 57.145 57.145 56.179 0.966 RESID 22 (R): CB 31.565 31.565 32.483 -0.918 RESID 22 (R): H 7.408 7.408 7.845 -0.437 RESID 23 (N): N 119.274 119.274 119.413 -0.139 RESID 23 (N): HA 4.483 4.483 4.832 -0.349 RESID 23 (N): CA 52.834 52.834 52.709 0.125 RESID 23 (N): CB 38.563 38.563 40.700 -2.137 RESID 23 (N): H 8.251 8.251 8.340 -0.089 RESID 24 (R): N 121.408 121.408 122.521 -1.113 RESID 24 (R): HA 3.800 3.800 3.956 -0.156 RESID 24 (R): CA 57.646 57.646 55.871 1.775 RESID 24 (R): CB 31.003 31.003 30.064 0.938 RESID 24 (R): H 8.400 8.400 8.345 0.055 RESID 25 (Y): N 113.992 113.992 120.650 -6.658 RESID 25 (Y): HA 4.658 4.658 4.893 -0.235 RESID 25 (Y): CA 55.691 55.691 54.708 0.983 RESID 25 (Y): CB 39.135 39.135 37.865 1.270 RESID 25 (Y): H 7.734 7.734 8.175 -0.441 RESID 26 (P): HA 4.411 4.411 4.415 -0.004 RESID 26 (P): CA 62.665 62.665 62.639 0.026 RESID 26 (P): CB 31.053 31.053 32.769 -1.716 RESID 27 (D): N 124.189 124.189 118.979 5.210 RESID 27 (D): HA 4.494 4.494 4.724 -0.230 RESID 27 (D): CA 52.530 52.530 52.153 0.377 RESID 27 (D): CB 40.573 40.573 42.952 -2.379 RESID 27 (D): H 8.467 8.467 8.025 0.442 RESID 28 (M): N 119.367 119.367 121.690 -2.323 RESID 28 (M): HA 3.861 3.861 4.051 -0.190 RESID 28 (M): CA 60.361 60.361 58.604 1.757 RESID 28 (M): CB 32.022 32.022 32.373 -0.351 RESID 28 (M): H 8.687 8.687 8.538 0.149 RESID 29 (S): N 113.279 113.279 112.192 1.087 RESID 29 (S): HA 4.245 4.245 4.688 -0.443 RESID 29 (S): CA 61.815 61.815 58.976 2.839 RESID 29 (S): CB 62.447 62.447 63.322 -0.875 RESID 29 (S): H 8.387 8.387 8.369 0.018 RESID 30 (T): N 120.829 120.829 118.588 2.241 RESID 30 (T): HA 4.004 4.004 4.276 -0.272 RESID 30 (T): CA 66.957 66.957 65.240 1.717 RESID 30 (T): CB 67.626 67.626 69.134 -1.508 RESID 30 (T): H 8.406 8.406 7.614 0.792 RESID 31 (R): N 120.944 120.944 122.188 -1.244 RESID 31 (R): HA 3.870 3.870 3.876 -0.006 RESID 31 (R): CA 61.158 61.158 59.924 1.234 RESID 31 (R): CB 32.455 32.455 30.366 2.089 RESID 31 (R): H 8.955 8.955 8.630 0.325 RESID 32 (E): N 118.711 118.711 117.998 0.713 RESID 32 (E): HA 3.993 3.993 3.996 -0.003 RESID 32 (E): CA 59.831 59.831 59.016 0.815 RESID 32 (E): CB 29.233 29.233 28.823 0.410 RESID 32 (E): H 8.608 8.608 7.817 0.791 RESID 33 (E): N 121.133 121.133 120.390 0.743 RESID 33 (E): HA 3.997 3.997 3.436 0.561 RESID 33 (E): CA 59.692 59.692 58.449 1.244 RESID 33 (E): CB 29.352 29.352 29.140 0.212 RESID 33 (E): H 7.639 7.639 7.537 0.102 RESID 34 (I): N 119.761 119.761 119.638 0.123 RESID 34 (I): HA 3.631 3.631 3.492 0.139 RESID 34 (I): CA 64.728 64.728 65.395 -0.667 RESID 34 (I): CB 38.531 38.531 37.653 0.878 RESID 34 (I): H 8.415 8.415 7.942 0.473 RESID 35 (A): N 124.272 124.272 120.898 3.374 RESID 35 (A): HA 3.681 3.681 4.133 -0.452 RESID 35 (A): CA 55.709 55.709 54.341 1.368 RESID 35 (A): CB 16.951 16.951 18.381 -1.429 RESID 35 (A): H 8.551 8.551 7.659 0.892 RESID 36 (V): N 118.330 118.330 118.061 0.269 RESID 36 (V): HA 3.818 3.818 3.730 0.088 RESID 36 (V): CA 66.484 66.484 65.778 0.706 RESID 36 (V): CB 31.585 31.585 31.086 0.499 RESID 36 (V): H 7.791 7.791 7.233 0.558 RESID 37 (W): N 120.237 120.237 121.978 -1.741 RESID 37 (W): HA 4.631 4.631 4.313 0.318 RESID 37 (W): CA 59.100 59.100 59.043 0.057 RESID 37 (W): CB 29.815 29.815 29.423 0.392 RESID 37 (W): H 8.109 8.109 7.979 0.130 RESID 38 (T): N 104.809 104.809 107.656 -2.847 RESID 38 (T): HA 4.374 4.374 4.374 0.000 RESID 38 (T): CA 61.723 61.723 61.711 0.012 RESID 38 (T): CB 71.088 71.088 69.861 1.227 RESID 38 (T): H 8.011 8.011 8.213 -0.202 RESID 39 (N): N 118.978 118.978 118.561 0.417 RESID 39 (N): HA 4.534 4.534 4.447 0.087 RESID 39 (N): CA 54.907 54.907 54.151 0.756 RESID 39 (N): CB 37.285 37.285 37.926 -0.641 RESID 39 (N): H 7.925 7.925 7.796 0.129 RESID 40 (L): N 120.124 120.124 118.578 1.546 RESID 40 (L): HA 5.045 5.045 4.563 0.482 RESID 40 (L): CA 53.068 53.068 54.857 -1.789 RESID 40 (L): CB 47.111 47.111 43.077 4.034 RESID 40 (L): H 8.635 8.635 7.691 0.944 RESID 41 (T): N 106.690 106.690 109.355 -2.665 RESID 41 (T): HA 4.715 4.715 4.529 0.186 RESID 41 (T): CA 59.511 59.511 59.471 0.040 RESID 41 (T): CB 71.419 71.419 70.626 0.793 RESID 41 (T): H 7.081 7.081 7.949 -0.868 RESID 42 (E): N 124.087 124.087 122.773 1.314 RESID 42 (E): HA 3.630 3.630 3.911 -0.281 RESID 42 (E): CA 61.533 61.533 60.178 1.355 RESID 42 (E): CB 28.416 28.416 29.352 -0.936 RESID 42 (E): H 9.452 9.452 8.943 0.509 RESID 43 (A): N 119.687 119.687 121.866 -2.179 RESID 43 (A): HA 4.010 4.010 4.105 -0.095 RESID 43 (A): CA 55.619 55.619 54.983 0.636 RESID 43 (A): CB 18.599 18.599 18.186 0.413 RESID 43 (A): H 8.467 8.467 7.976 0.491 RESID 44 (R): N 116.856 116.856 118.134 -1.278 RESID 44 (R): HA 4.313 4.313 4.206 0.107 RESID 44 (R): CA 59.034 59.034 58.171 0.863 RESID 44 (R): CB 31.485 31.485 29.491 1.994 RESID 44 (R): H 7.657 7.657 7.566 0.091 RESID 45 (V): N 120.046 120.046 120.433 -0.387 RESID 45 (V): HA 3.764 3.764 3.902 -0.138 RESID 45 (V): CA 67.308 67.308 65.818 1.490 RESID 45 (V): CB 32.535 32.535 30.906 1.629 RESID 45 (V): H 8.008 8.008 7.698 0.310 RESID 46 (R): N 121.544 121.544 120.758 0.786 RESID 46 (R): HA 3.934 3.934 3.979 -0.045 RESID 46 (R): CA 60.608 60.608 59.981 0.627 RESID 46 (R): CB 30.569 30.569 30.231 0.338 RESID 46 (R): H 9.432 9.432 7.866 1.566 RESID 47 (V): N 120.747 120.747 118.385 2.362 RESID 47 (V): HA 3.642 3.642 3.893 -0.251 RESID 47 (V): CA 67.087 67.087 66.536 0.551 RESID 47 (V): CB 32.467 32.467 31.693 0.774 RESID 47 (V): H 8.103 8.103 8.311 -0.208 RESID 48 (W): N 122.857 122.857 122.386 0.471 RESID 48 (W): HA 4.883 4.883 4.330 0.553 RESID 48 (W): H 8.430 8.430 7.805 0.625 RESID 49 (F): N 118.314 118.314 118.047 0.267 RESID 49 (F): HA 3.715 3.715 4.189 -0.474 RESID 49 (F): CA 63.608 63.608 62.353 1.255 RESID 49 (F): CB 39.456 39.456 39.055 0.401 RESID 49 (F): H 9.045 9.045 8.520 0.525 RESID 50 (K): N 121.307 121.307 118.763 2.544 RESID 50 (K): HA 3.942 3.942 4.080 -0.138 RESID 50 (K): CA 60.667 60.667 59.414 1.253 RESID 50 (K): CB 33.213 33.213 31.967 1.246 RESID 50 (K): H 7.915 7.915 7.737 0.178 RESID 51 (N): N 119.377 119.377 119.409 -0.032 RESID 51 (N): HA 4.506 4.506 4.533 -0.027 RESID 51 (N): CA 56.168 56.168 55.825 0.343 RESID 51 (N): CB 38.233 38.233 38.345 -0.112 RESID 51 (N): H 8.669 8.669 7.920 0.749 RESID 52 (R): N 125.530 125.530 121.020 4.510 RESID 52 (R): HA 3.682 3.682 3.640 0.042 RESID 52 (R): CB 27.575 27.575 29.148 -1.573 RESID 52 (R): H 8.851 8.851 8.106 0.745 RESID 53 (R): N 120.194 120.194 117.817 2.377 RESID 53 (R): HA 4.299 4.299 4.233 0.066 RESID 53 (R): CA 61.263 61.263 58.842 2.421 RESID 53 (R): CB 31.479 31.479 29.648 1.831 RESID 53 (R): H 8.620 8.620 7.663 0.957 RESID 54 (A): N 121.998 121.998 123.542 -1.544 RESID 54 (A): HA 4.340 4.340 4.116 0.224 RESID 54 (A): CA 55.635 55.635 55.019 0.616 RESID 54 (A): CB 17.490 17.490 18.071 -0.581 RESID 54 (A): H 7.386 7.386 7.633 -0.247 RESID 55 (K): N 120.111 120.111 116.955 3.156 RESID 55 (K): HA 4.066 4.066 4.041 0.025 RESID 55 (K): CA 59.624 59.624 58.302 1.322 RESID 55 (K): H 7.716 7.716 8.098 -0.382 RESID 56 (W): N 121.249 121.249 121.610 -0.361 RESID 56 (W): HA 4.571 4.571 4.434 0.137 RESID 56 (W): CA 60.423 60.423 59.675 0.748 RESID 56 (W): CB 29.651 29.651 30.448 -0.797 RESID 56 (W): H 8.362 8.362 7.572 0.790 RESID 57 (R): N 117.543 117.543 117.186 0.357 RESID 57 (R): HA 3.878 3.878 3.885 -0.007 RESID 57 (R): CA 59.707 59.707 59.843 -0.136 RESID 57 (R): CB 31.292 31.292 30.263 1.029 RESID 57 (R): H 8.464 8.464 8.043 0.421 RESID 58 (K): N 118.252 118.252 115.290 2.962 RESID 58 (K): HA 4.208 4.208 4.285 -0.077 RESID 58 (K): CA 58.299 58.299 57.780 0.519 RESID 58 (K): CB 33.132 33.132 32.496 0.636 RESID 58 (K): H 7.770 7.770 8.070 -0.300 RESID 59 (R): N 116.854 116.854 118.564 -1.710 RESID 59 (R): HA 4.403 4.403 4.293 0.111 RESID 59 (R): CA 56.217 56.217 57.295 -1.078 RESID 59 (R): CB 31.201 31.201 32.003 -0.802 RESID 59 (R): H 7.978 7.978 7.661 0.317 RESID 60 (E): N 119.450 119.450 117.753 1.697 RESID 60 (E): HA 3.983 3.983 3.036 0.947 RESID 60 (E): CA 56.923 56.923 55.178 1.745 RESID 60 (E): CB 30.001 30.001 29.138 0.863 RESID 60 (E): H 8.078 8.078 7.943 0.135 RESID 61 (E): N 120.134 120.134 120.513 -0.379 RESID 61 (E): HA 3.774 3.774 4.105 -0.331 RESID 61 (E): CA 57.450 57.450 58.563 -1.113 RESID 61 (E): CB 29.897 29.897 28.062 1.835 RESID 61 (E): H 7.889 7.889 8.132 -0.243 RESID 62 (F): N 118.794 118.794 116.083 2.711 RESID 62 (F): HA 4.578 4.578 4.423 0.155 RESID 62 (F): CA 56.961 56.961 59.148 -2.187 RESID 62 (F): CB 39.297 39.297 39.171 0.126 RESID 62 (F): H 7.731 7.731 7.685 0.046 RESID 63 (I): N 123.529 123.529 119.843 3.686 RESID 63 (I): HA 4.130 4.130 4.462 -0.332 RESID 63 (I): CA 60.934 60.934 59.088 1.846 RESID 63 (I): CB 38.543 38.543 40.124 -1.581 RESID 63 (I): H 7.802 7.802 7.004 0.798 RESID 64 (V): N 125.799 125.799 123.860 1.939 RESID 64 (V): HA 4.197 4.197 4.613 -0.416 RESID 64 (V): CA 62.225 62.225 60.705 1.520 RESID 64 (V): CB 32.811 32.811 34.819 -2.008 RESID 64 (V): H 8.292 8.292 8.237 0.055 RESID 65 (T): N 118.825 118.825 121.821 -2.996 RESID 65 (T): HA 4.440 4.440 4.513 -0.073 RESID 65 (T): CA 61.236 61.236 63.781 -2.545 RESID 65 (T): CB 70.114 70.114 69.198 0.916 RESID 65 (T): H 8.353 8.353 8.411 -0.058 N HA C CA CB H RESID 3 (R): 1.990 0.214 ----- -0.524 ----- 0.448 RESID 4 (Q): -0.773 0.169 ----- -0.623 0.606 -0.118 RESID 5 (R): 2.706 0.154 ----- ----- ----- 0.649 RESID 6 (T): 9.810 -0.327 ----- 3.052 -0.264 -0.045 RESID 7 (H): 2.815 0.090 ----- ----- 0.739 0.108 RESID 8 (F): 4.265 0.458 ----- ----- 1.303 0.706 RESID 9 (T): -1.838 0.078 ----- -1.667 ----- 0.027 RESID 10 (S): -1.847 0.103 ----- 0.270 -0.710 0.310 RESID 11 (Q): -0.341 -0.027 ----- 1.093 -0.119 -0.115 RESID 12 (Q): 0.007 -0.072 ----- 0.622 -0.930 0.083 RESID 13 (L): -3.147 0.061 ----- 0.363 0.242 0.438 RESID 14 (Q): 0.784 -0.194 ----- 0.719 0.385 -0.246 RESID 15 (E): -0.339 -0.027 ----- 0.506 -0.173 0.049 RESID 16 (L): 2.815 -0.285 ----- 0.359 -3.115 0.962 RESID 17 (E): 0.262 0.335 ----- -0.658 ----- -0.371 RESID 18 (A): -1.217 0.030 ----- 0.355 -0.156 0.294 RESID 19 (T): -1.473 -0.022 ----- 0.460 -0.618 0.334 RESID 20 (F): 2.490 -0.214 ----- 0.940 ----- 0.123 RESID 21 (Q): -4.990 -0.405 ----- -0.358 -0.825 -0.231 RESID 22 (R): 1.184 -0.131 ----- 0.966 -0.918 -0.437 RESID 23 (N): -0.139 -0.349 ----- 0.125 -2.137 -0.089 RESID 24 (R): -1.113 -0.156 ----- 1.775 0.938 0.055 RESID 25 (Y): -6.658 -0.235 ----- 0.983 1.270 -0.441 RESID 26 (P): ----- -0.004 ----- 0.026 -1.716 ----- RESID 27 (D): 5.210 -0.230 ----- 0.377 -2.379 0.442 RESID 28 (M): -2.323 -0.190 ----- 1.757 -0.351 0.149 RESID 29 (S): 1.087 -0.443 ----- 2.839 -0.875 0.018 RESID 30 (T): 2.241 -0.272 ----- 1.717 -1.508 0.792 RESID 31 (R): -1.244 -0.006 ----- 1.234 2.089 0.325 RESID 32 (E): 0.713 -0.003 ----- 0.815 0.410 0.791 RESID 33 (E): 0.743 0.561 ----- 1.244 0.212 0.102 RESID 34 (I): 0.123 0.139 ----- -0.667 0.878 0.473 RESID 35 (A): 3.374 -0.452 ----- 1.368 -1.429 0.892 RESID 36 (V): 0.269 0.088 ----- 0.706 0.499 0.558 RESID 37 (W): -1.741 0.318 ----- 0.057 0.392 0.130 RESID 38 (T): -2.847 0.000 ----- 0.012 1.227 -0.202 RESID 39 (N): 0.417 0.087 ----- 0.756 -0.641 0.129 RESID 40 (L): 1.546 0.482 ----- -1.789 4.034 0.944 RESID 41 (T): -2.665 0.186 ----- 0.040 0.793 -0.868 RESID 42 (E): 1.314 -0.281 ----- 1.355 -0.936 0.509 RESID 43 (A): -2.179 -0.095 ----- 0.636 0.413 0.491 RESID 44 (R): -1.278 0.107 ----- 0.863 1.994 0.091 RESID 45 (V): -0.387 -0.138 ----- 1.490 1.629 0.310 RESID 46 (R): 0.786 -0.045 ----- 0.627 0.338 1.566 RESID 47 (V): 2.362 -0.251 ----- 0.551 0.774 -0.208 RESID 48 (W): 0.471 0.553 ----- ----- ----- 0.625 RESID 49 (F): 0.267 -0.474 ----- 1.255 0.401 0.525 RESID 50 (K): 2.544 -0.138 ----- 1.253 1.246 0.178 RESID 51 (N): -0.032 -0.027 ----- 0.343 -0.112 0.749 RESID 52 (R): 4.510 0.042 ----- ----- -1.573 0.745 RESID 53 (R): 2.377 0.066 ----- 2.421 1.831 0.957 RESID 54 (A): -1.544 0.224 ----- 0.616 -0.581 -0.247 RESID 55 (K): 3.156 0.025 ----- 1.322 ----- -0.382 RESID 56 (W): -0.361 0.137 ----- 0.748 -0.797 0.790 RESID 57 (R): 0.357 -0.007 ----- -0.136 1.029 0.421 RESID 58 (K): 2.962 -0.077 ----- 0.519 0.636 -0.300 RESID 59 (R): -1.710 0.111 ----- -1.078 -0.802 0.317 RESID 60 (E): 1.697 0.947 ----- 1.745 0.863 0.135 RESID 61 (E): -0.379 -0.331 ----- -1.113 1.835 -0.243 RESID 62 (F): 2.711 0.155 ----- -2.187 0.126 0.046 RESID 63 (I): 3.686 -0.332 ----- 1.846 -1.581 0.798 RESID 64 (V): 1.939 -0.416 ----- 1.520 -2.008 0.055 RESID 65 (T): -2.996 -0.073 ----- -2.545 0.916 -0.058 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 63 Average Difference: -0.540 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 64 Average Difference: 0.014 +/- 0.268 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: 1.216 ppm Count: 59 Average Difference: -0.533 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 56 Average Difference: -0.050 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 63 Average Difference: -0.238 +/- 0.441 ppm