For BMRB entry 18939: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.516 0.076 RESID 3 (C): C 176.529 176.529 174.744 1.785 RESID 3 (C): CA 56.298 56.298 58.801 -2.503 RESID 3 (C): CB 30.126 30.126 28.653 1.473 RESID 4 (M): N 119.801 119.801 123.565 -3.764 RESID 4 (M): HA 4.649 4.649 4.371 0.278 RESID 4 (M): C 176.724 176.724 175.387 1.337 RESID 4 (M): CA 53.718 53.718 55.866 -2.148 RESID 4 (M): CB 30.967 30.967 32.463 -1.496 RESID 4 (M): H 8.313 8.313 8.439 -0.126 RESID 5 (T): N 119.094 119.094 117.641 1.453 RESID 5 (T): HA 4.502 4.502 4.622 -0.120 RESID 5 (T): C 179.123 179.123 173.498 5.625 RESID 5 (T): CA 60.577 60.577 60.544 0.033 RESID 5 (T): CB 69.297 69.297 71.296 -1.999 RESID 5 (T): H 7.953 7.953 8.304 -0.351 RESID 6 (C): N 129.332 129.332 125.455 3.877 RESID 6 (C): HA 4.001 4.001 4.311 -0.310 RESID 6 (C): C 173.932 173.932 175.618 -1.686 RESID 6 (C): CA 60.086 60.086 60.305 -0.219 RESID 6 (C): CB 28.867 28.867 29.907 -1.040 RESID 6 (C): H 8.451 8.451 8.698 -0.247 RESID 7 (Q): N 132.081 132.081 127.272 4.809 RESID 7 (Q): HA 4.007 4.007 4.220 -0.213 RESID 7 (Q): C 176.642 176.642 176.152 0.490 RESID 7 (Q): CA 58.281 58.281 57.835 0.446 RESID 7 (Q): CB 28.777 28.777 29.040 -0.263 RESID 7 (Q): H 8.860 8.860 9.030 -0.170 RESID 8 (V): N 117.533 117.533 119.058 -1.525 RESID 8 (V): HA 4.100 4.100 4.022 0.078 RESID 8 (V): C 175.067 175.067 176.956 -1.889 RESID 8 (V): CA 63.568 63.568 63.597 -0.029 RESID 8 (V): CB 33.092 33.092 32.703 0.389 RESID 8 (V): H 9.390 9.390 7.895 1.495 RESID 9 (T): N 116.827 116.827 109.258 7.569 RESID 9 (T): HA 4.510 4.510 4.474 0.036 RESID 9 (T): C 175.205 175.205 175.568 -0.363 RESID 9 (T): CA 61.602 61.602 62.085 -0.483 RESID 9 (T): CB 72.047 72.047 70.816 1.232 RESID 9 (T): H 10.497 10.497 7.721 2.776 RESID 10 (G): N 110.246 110.246 110.897 -0.651 RESID 10 (G): C 178.935 178.935 174.234 4.701 RESID 10 (G): CA 44.813 44.813 44.864 -0.051 RESID 10 (G): H 7.867 7.867 7.746 0.121 RESID 11 (E): N 120.444 120.444 121.123 -0.679 RESID 11 (E): HA 4.164 4.164 4.503 -0.339 RESID 11 (E): C 175.565 175.565 175.437 0.128 RESID 11 (E): CA 56.511 56.511 56.183 0.328 RESID 11 (E): CB 29.980 29.980 31.270 -1.290 RESID 11 (E): H 7.637 7.637 7.755 -0.118 RESID 12 (V): N 129.456 129.456 122.274 7.182 RESID 12 (V): HA 4.329 4.329 4.384 -0.055 RESID 12 (V): C 176.375 176.375 174.549 1.826 RESID 12 (V): CA 61.331 61.331 60.992 0.339 RESID 12 (V): CB 31.598 31.598 33.247 -1.649 RESID 12 (V): H 8.970 8.970 8.258 0.712 RESID 13 (S): N 119.436 119.436 120.345 -0.909 RESID 13 (S): HA 4.398 4.398 4.762 -0.364 RESID 13 (S): C 177.582 177.582 174.726 2.856 RESID 13 (S): CA 56.666 56.666 55.918 0.748 RESID 13 (S): CB 63.589 63.589 65.806 -2.217 RESID 13 (S): H 7.566 7.566 8.434 -0.868 RESID 14 (D): N 127.829 127.829 123.831 3.998 RESID 14 (D): HA 4.594 4.594 4.477 0.117 RESID 14 (D): C 176.264 176.264 176.516 -0.252 RESID 14 (D): CA 55.565 55.565 55.995 -0.430 RESID 14 (D): CB 39.739 39.739 40.941 -1.202 RESID 14 (D): H 9.173 9.173 8.773 0.400 RESID 15 (D): N 116.986 116.986 120.029 -3.043 RESID 15 (D): HA 4.693 4.693 4.765 -0.072 RESID 15 (D): C 175.633 175.633 175.304 0.329 RESID 15 (D): CA 52.905 52.905 52.334 0.571 RESID 15 (D): CB 40.333 40.333 40.959 -0.626 RESID 15 (D): H 8.354 8.354 7.816 0.538 RESID 16 (N): N 117.769 117.769 118.535 -0.766 RESID 16 (N): HA 4.483 4.483 4.559 -0.076 RESID 16 (N): C 178.630 178.630 175.244 3.386 RESID 16 (N): CA 52.769 52.769 53.526 -0.757 RESID 16 (N): CB 37.441 37.441 38.921 -1.480 RESID 16 (N): H 7.091 7.091 7.745 -0.654 RESID 17 (L): N 120.460 120.460 121.200 -0.740 RESID 17 (L): HA 4.236 4.236 4.347 -0.111 RESID 17 (L): C 176.545 176.545 177.431 -0.886 RESID 17 (L): CA 54.727 54.727 54.650 0.077 RESID 17 (L): CB 41.280 41.280 43.097 -1.817 RESID 17 (L): H 9.062 9.062 8.166 0.896 RESID 18 (K): N 122.486 122.486 119.793 2.693 RESID 18 (K): HA 4.564 4.564 4.618 -0.054 RESID 18 (K): C 176.578 176.578 175.550 1.028 RESID 18 (K): CA 55.177 55.177 55.283 -0.106 RESID 18 (K): CB 31.870 31.870 33.661 -1.791 RESID 18 (K): H 8.597 8.597 8.081 0.516 RESID 19 (L): N 126.069 126.069 122.626 3.443 RESID 19 (L): HA 4.783 4.783 4.284 0.499 RESID 19 (L): C 174.796 174.796 177.522 -2.726 RESID 19 (L): CA 52.297 52.297 54.619 -2.322 RESID 19 (L): CB 43.593 43.593 42.742 0.851 RESID 19 (L): H 9.012 9.012 8.315 0.697 RESID 20 (A): N 127.922 127.922 123.294 4.628 RESID 20 (A): HA 4.082 4.082 4.268 -0.186 RESID 20 (A): C 172.764 172.764 177.013 -4.249 RESID 20 (A): CA 51.111 51.111 52.523 -1.412 RESID 20 (A): CB 17.093 17.093 19.175 -2.082 RESID 20 (A): H 11.163 11.163 8.244 2.919 RESID 21 (G): N 106.602 106.602 105.840 0.762 RESID 21 (G): C 176.718 176.718 174.065 2.653 RESID 21 (G): CA 44.224 44.224 45.608 -1.383 RESID 21 (G): H 9.187 9.187 8.614 0.573 RESID 22 (G): N 105.316 105.316 108.531 -3.215 RESID 22 (G): C 178.036 178.036 174.760 3.276 RESID 22 (G): CA 43.794 43.794 44.575 -0.781 RESID 22 (G): H 7.794 7.794 8.079 -0.285 RESID 23 (K): N 118.817 118.817 118.758 0.059 RESID 23 (K): HA 4.191 4.191 4.390 -0.199 RESID 23 (K): C 176.775 176.775 176.713 0.062 RESID 23 (K): CA 57.439 57.439 56.715 0.724 RESID 23 (K): CB 32.834 32.834 32.992 -0.158 RESID 23 (K): H 7.463 7.463 7.969 -0.506 RESID 24 (L): N 118.858 118.858 119.268 -0.410 RESID 24 (L): HA 4.697 4.697 4.550 0.147 RESID 24 (L): C 179.906 179.906 174.468 5.438 RESID 24 (L): CA 53.358 53.358 54.082 -0.724 RESID 24 (L): CB 44.767 44.767 44.046 0.721 RESID 24 (L): H 7.638 7.638 7.513 0.125 RESID 25 (V): N 128.503 128.503 123.105 5.398 RESID 25 (V): HA 5.085 5.085 4.341 0.744 RESID 25 (V): C 177.054 177.054 175.488 1.566 RESID 25 (V): CA 59.964 59.964 62.617 -2.653 RESID 25 (V): CB 32.547 32.547 32.065 0.482 RESID 25 (V): H 8.674 8.674 8.301 0.373 RESID 26 (L): N 124.216 124.216 128.348 -4.132 RESID 26 (L): HA 5.866 5.866 4.742 1.124 RESID 26 (L): C 176.169 176.169 176.250 -0.081 RESID 26 (L): CA 51.781 51.781 54.737 -2.956 RESID 26 (L): CB 48.006 48.006 44.795 3.211 RESID 26 (L): H 8.342 8.342 8.171 0.171 RESID 27 (S): N 118.745 118.745 116.526 2.219 RESID 27 (S): HA 4.633 4.633 4.788 -0.155 RESID 27 (S): C 177.424 177.424 175.468 1.956 RESID 27 (S): CA 56.792 56.792 57.133 -0.341 RESID 27 (S): CB 65.922 65.922 64.634 1.288 RESID 27 (S): H 10.755 10.755 8.210 2.545 RESID 28 (K): N 121.845 121.845 121.795 0.050 RESID 28 (K): HA 3.828 3.828 3.979 -0.151 RESID 28 (K): C 173.558 173.558 178.812 -5.254 RESID 28 (K): CA 60.491 60.491 59.677 0.814 RESID 28 (K): CB 31.153 31.153 32.454 -1.301 RESID 28 (K): H 9.036 9.036 8.716 0.320 RESID 29 (E): N 117.749 117.749 117.762 -0.013 RESID 29 (E): HA 4.177 4.177 4.211 -0.034 RESID 29 (E): C 172.212 172.212 178.783 -6.571 RESID 29 (E): CA 59.456 59.456 58.929 0.527 RESID 29 (E): CB 28.289 28.289 29.337 -1.048 RESID 29 (E): H 8.806 8.806 8.819 -0.013 RESID 30 (G): N 109.376 109.376 108.771 0.605 RESID 30 (G): C 177.597 177.597 175.801 1.796 RESID 30 (G): CA 46.028 46.028 46.646 -0.618 RESID 30 (G): H 8.510 8.510 8.146 0.364 RESID 31 (A): N 123.501 123.501 124.635 -1.134 RESID 31 (A): HA 3.943 3.943 4.061 -0.118 RESID 31 (A): C 173.447 173.447 179.556 -6.109 RESID 31 (A): CA 54.600 54.600 55.004 -0.404 RESID 31 (A): CB 17.212 17.212 18.445 -1.234 RESID 31 (A): H 9.204 9.204 8.449 0.755 RESID 32 (E): N 117.096 117.096 118.121 -1.025 RESID 32 (E): HA 3.883 3.883 3.930 -0.047 RESID 32 (E): C 172.394 172.394 178.749 -6.355 RESID 32 (E): CA 59.211 59.211 58.965 0.246 RESID 32 (E): CB 28.699 28.699 29.101 -0.402 RESID 32 (E): H 8.096 8.096 8.165 -0.069 RESID 33 (Q): N 118.831 118.831 120.056 -1.225 RESID 33 (Q): HA 4.096 4.096 4.098 -0.002 RESID 33 (Q): C 172.999 172.999 178.402 -5.403 RESID 33 (Q): CA 58.953 58.953 58.335 0.618 RESID 33 (Q): CB 27.408 27.408 28.181 -0.773 RESID 33 (Q): H 7.902 7.902 7.801 0.101 RESID 34 (I): N 118.760 118.760 121.054 -2.294 RESID 34 (I): HA 4.049 4.049 3.642 0.407 RESID 34 (I): C 174.323 174.323 177.918 -3.595 RESID 34 (I): CA 61.505 61.505 65.430 -3.925 RESID 34 (I): CB 35.279 35.279 37.461 -2.182 RESID 34 (I): H 8.349 8.349 8.131 0.218 RESID 35 (I): N 120.590 120.590 120.526 0.064 RESID 35 (I): HA 3.589 3.589 3.598 -0.009 RESID 35 (I): C 174.498 174.498 178.160 -3.662 RESID 35 (I): CA 65.762 65.762 63.918 1.844 RESID 35 (I): CB 36.520 36.520 36.515 0.005 RESID 35 (I): H 8.501 8.501 8.033 0.468 RESID 36 (S): N 113.602 113.602 116.119 -2.517 RESID 36 (S): HA 4.219 4.219 4.039 0.180 RESID 36 (S): C 175.232 175.232 176.718 -1.486 RESID 36 (S): CA 60.768 60.768 61.905 -1.137 RESID 36 (S): CB 62.253 62.253 63.043 -0.790 RESID 36 (S): H 7.378 7.378 8.109 -0.731 RESID 37 (E): N 121.675 121.675 121.423 0.252 RESID 37 (E): HA 4.107 4.107 4.021 0.086 RESID 37 (E): C 172.462 172.462 179.142 -6.680 RESID 37 (E): CA 59.621 59.621 58.961 0.660 RESID 37 (E): CB 29.774 29.774 29.240 0.534 RESID 37 (E): H 8.156 8.156 7.924 0.232 RESID 38 (I): N 119.191 119.191 121.149 -1.958 RESID 38 (I): HA 3.386 3.386 3.605 -0.219 RESID 38 (I): C 174.387 174.387 178.185 -3.798 RESID 38 (I): CA 65.954 65.954 65.658 0.296 RESID 38 (I): CB 37.421 37.421 37.869 -0.448 RESID 38 (I): H 8.839 8.839 8.635 0.204 RESID 39 (Q): N 116.519 116.519 117.595 -1.076 RESID 39 (Q): HA 3.968 3.968 3.870 0.098 RESID 39 (Q): C 173.402 173.402 178.415 -5.013 RESID 39 (Q): CA 58.640 58.640 59.300 -0.660 RESID 39 (Q): CB 27.185 27.185 28.523 -1.338 RESID 39 (Q): H 8.280 8.280 8.557 -0.277 RESID 40 (N): N 116.176 116.176 118.730 -2.554 RESID 40 (N): HA 4.481 4.481 4.416 0.065 RESID 40 (N): C 174.671 174.671 177.570 -2.899 RESID 40 (N): CA 55.454 55.454 56.233 -0.779 RESID 40 (N): CB 38.151 38.151 38.457 -0.306 RESID 40 (N): H 7.984 7.984 8.177 -0.193 RESID 41 (Q): N 118.030 118.030 119.585 -1.555 RESID 41 (Q): HA 4.200 4.200 3.984 0.216 RESID 41 (Q): C 173.354 173.354 177.938 -4.584 RESID 41 (Q): H 8.196 8.196 7.881 0.315 RESID 42 (L): N 118.337 118.337 119.059 -0.722 RESID 42 (L): HA 4.249 4.249 4.186 0.063 RESID 42 (L): C 173.258 173.258 179.534 -6.276 RESID 42 (L): CA 55.718 55.718 57.452 -1.734 RESID 42 (L): CB 41.275 41.275 42.283 -1.008 RESID 42 (L): H 8.538 8.538 7.935 0.603 RESID 43 (Q): N 117.142 117.142 118.814 -1.672 RESID 43 (Q): HA 4.257 4.257 4.119 0.138 RESID 43 (Q): C 175.786 175.786 177.478 -1.692 RESID 43 (Q): CA 56.695 56.695 57.975 -1.280 RESID 43 (Q): H 7.791 7.791 8.194 -0.403 RESID 44 (N): N 116.521 116.521 116.454 0.067 RESID 44 (N): HA 4.733 4.733 4.674 0.059 RESID 44 (N): C 177.180 177.180 175.708 1.472 RESID 44 (N): CA 52.800 52.800 54.428 -1.628 RESID 44 (N): CB 38.296 38.296 38.736 -0.440 RESID 44 (N): H 7.851 7.851 8.215 -0.364 RESID 45 (L): N 121.384 121.384 120.475 0.909 RESID 45 (L): HA 4.380 4.380 4.498 -0.118 RESID 45 (L): C 175.838 175.838 175.111 0.727 RESID 45 (L): CA 54.554 54.554 54.811 -0.257 RESID 45 (L): CB 41.577 41.577 42.399 -0.822 RESID 45 (L): H 7.752 7.752 7.361 0.391 N HA C CA CB H RESID 4 (M): -3.764 0.278 1.337 -2.148 -1.496 -0.126 RESID 5 (T): 1.453 -0.120 5.625 0.033 -1.999 -0.351 RESID 6 (C): 3.877 -0.310 -1.686 -0.219 -1.040 -0.247 RESID 7 (Q): 4.809 -0.213 0.490 0.446 -0.263 -0.170 RESID 8 (V): -1.525 0.078 -1.889 -0.029 0.389 1.495 RESID 9 (T): 7.569 0.036 -0.363 -0.483 1.232 2.776 RESID 10 (G): -0.651 ----- 4.701 -0.051 ----- 0.121 RESID 11 (E): -0.679 -0.339 0.128 0.328 -1.290 -0.118 RESID 12 (V): 7.182 -0.055 1.826 0.339 -1.649 0.712 RESID 13 (S): -0.909 -0.364 2.856 0.748 -2.217 -0.868 RESID 14 (D): 3.998 0.117 -0.252 -0.430 -1.202 0.400 RESID 15 (D): -3.043 -0.072 0.329 0.571 -0.626 0.538 RESID 16 (N): -0.766 -0.076 3.386 -0.757 -1.480 -0.654 RESID 17 (L): -0.740 -0.111 -0.886 0.077 -1.817 0.896 RESID 18 (K): 2.693 -0.054 1.028 -0.106 -1.791 0.516 RESID 19 (L): 3.443 0.499 -2.726 -2.322 0.851 0.697 RESID 20 (A): 4.628 -0.186 -4.249 -1.412 -2.082 2.919 RESID 21 (G): 0.762 ----- 2.653 -1.383 ----- 0.573 RESID 22 (G): -3.215 ----- 3.276 -0.781 ----- -0.285 RESID 23 (K): 0.059 -0.199 0.062 0.724 -0.158 -0.506 RESID 24 (L): -0.410 0.147 5.438 -0.724 0.721 0.125 RESID 25 (V): 5.398 0.744 1.566 -2.653 0.482 0.373 RESID 26 (L): -4.132 1.124 -0.081 -2.956 3.211 0.171 RESID 27 (S): 2.219 -0.155 1.956 -0.341 1.288 2.545 RESID 28 (K): 0.050 -0.151 -5.254 0.814 -1.301 0.320 RESID 29 (E): -0.013 -0.034 -6.571 0.527 -1.048 -0.013 RESID 30 (G): 0.605 ----- 1.796 -0.618 ----- 0.364 RESID 31 (A): -1.134 -0.118 -6.109 -0.404 -1.234 0.755 RESID 32 (E): -1.025 -0.047 -6.355 0.246 -0.402 -0.069 RESID 33 (Q): -1.225 -0.002 -5.403 0.618 -0.773 0.101 RESID 34 (I): -2.294 0.407 -3.595 -3.925 -2.182 0.218 RESID 35 (I): 0.064 -0.009 -3.662 1.844 0.005 0.468 RESID 36 (S): -2.517 0.180 -1.486 -1.137 -0.790 -0.731 RESID 37 (E): 0.252 0.086 -6.680 0.660 0.534 0.232 RESID 38 (I): -1.958 -0.219 -3.798 0.296 -0.448 0.204 RESID 39 (Q): -1.076 0.098 -5.013 -0.660 -1.338 -0.277 RESID 40 (N): -2.554 0.065 -2.899 -0.779 -0.306 -0.193 RESID 41 (Q): -1.555 0.216 -4.584 ----- ----- 0.315 RESID 42 (L): -0.722 0.063 -6.276 -1.734 -1.008 0.603 RESID 43 (Q): -1.672 0.138 -1.692 -1.280 ----- -0.403 RESID 44 (N): 0.067 0.059 1.472 -1.628 -0.440 -0.364 RESID 45 (L): 0.909 -0.118 0.727 -0.257 -0.822 0.391 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 42 Average Difference: -0.297 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 47 Average Difference: -0.026 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 3.536 ppm Count: 43 Average Difference: 0.909 +/- 3.458 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 42 Average Difference: 0.558 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 37 Average Difference: 0.568 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 42 Average Difference: -0.320 +/- 0.829 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.434 0.158 RESID 3 (C): C 176.529 176.529 175.416 1.113 RESID 3 (C): CA 56.298 56.298 58.500 -2.202 RESID 3 (C): CB 30.126 30.126 28.826 1.300 RESID 4 (M): N 119.801 119.801 122.083 -2.282 RESID 4 (M): HA 4.649 4.649 4.566 0.083 RESID 4 (M): C 176.724 176.724 175.238 1.486 RESID 4 (M): CA 53.718 53.718 54.380 -0.662 RESID 4 (M): CB 30.967 30.967 31.011 -0.044 RESID 4 (M): H 8.313 8.313 8.556 -0.243 RESID 5 (T): N 119.094 119.094 117.268 1.826 RESID 5 (T): HA 4.502 4.502 4.749 -0.247 RESID 5 (T): C 179.123 179.123 173.949 5.174 RESID 5 (T): CA 60.577 60.577 60.378 0.199 RESID 5 (T): CB 69.297 69.297 71.174 -1.877 RESID 5 (T): H 7.953 7.953 8.043 -0.090 RESID 6 (C): N 129.332 129.332 127.757 1.575 RESID 6 (C): HA 4.001 4.001 4.287 -0.286 RESID 6 (C): C 173.932 173.932 175.584 -1.652 RESID 6 (C): CA 60.086 60.086 60.210 -0.124 RESID 6 (C): CB 28.867 28.867 29.482 -0.615 RESID 6 (C): H 8.451 8.451 8.741 -0.290 RESID 7 (Q): N 132.081 132.081 128.004 4.077 RESID 7 (Q): HA 4.007 4.007 4.211 -0.204 RESID 7 (Q): C 176.642 176.642 176.342 0.300 RESID 7 (Q): CA 58.281 58.281 58.095 0.186 RESID 7 (Q): CB 28.777 28.777 28.828 -0.051 RESID 7 (Q): H 8.860 8.860 9.036 -0.176 RESID 8 (V): N 117.533 117.533 119.175 -1.642 RESID 8 (V): HA 4.100 4.100 4.068 0.032 RESID 8 (V): C 175.067 175.067 176.819 -1.752 RESID 8 (V): CA 63.568 63.568 63.972 -0.404 RESID 8 (V): CB 33.092 33.092 32.505 0.587 RESID 8 (V): H 9.390 9.390 8.036 1.354 RESID 9 (T): N 116.827 116.827 108.810 8.017 RESID 9 (T): HA 4.510 4.510 4.516 -0.006 RESID 9 (T): C 175.205 175.205 175.475 -0.270 RESID 9 (T): CA 61.602 61.602 62.116 -0.514 RESID 9 (T): CB 72.047 72.047 70.737 1.310 RESID 9 (T): H 10.497 10.497 7.651 2.846 RESID 10 (G): N 110.246 110.246 111.040 -0.794 RESID 10 (G): C 178.935 178.935 174.130 4.805 RESID 10 (G): CA 44.813 44.813 44.963 -0.150 RESID 10 (G): H 7.867 7.867 7.826 0.041 RESID 11 (E): N 120.444 120.444 120.945 -0.501 RESID 11 (E): HA 4.164 4.164 4.340 -0.176 RESID 11 (E): C 175.565 175.565 175.695 -0.130 RESID 11 (E): CA 56.511 56.511 56.232 0.279 RESID 11 (E): CB 29.980 29.980 30.957 -0.977 RESID 11 (E): H 7.637 7.637 7.747 -0.110 RESID 12 (V): N 129.456 129.456 123.724 5.732 RESID 12 (V): HA 4.329 4.329 4.520 -0.191 RESID 12 (V): C 176.375 176.375 175.882 0.493 RESID 12 (V): CA 61.331 61.331 61.646 -0.315 RESID 12 (V): CB 31.598 31.598 33.044 -1.446 RESID 12 (V): H 8.970 8.970 8.401 0.569 RESID 13 (S): N 119.436 119.436 122.224 -2.788 RESID 13 (S): HA 4.398 4.398 4.769 -0.371 RESID 13 (S): C 177.582 177.582 175.033 2.549 RESID 13 (S): CA 56.666 56.666 57.005 -0.339 RESID 13 (S): CB 63.589 63.589 66.172 -2.583 RESID 13 (S): H 7.566 7.566 8.641 -1.075 RESID 14 (D): N 127.829 127.829 124.008 3.821 RESID 14 (D): HA 4.594 4.594 4.456 0.138 RESID 14 (D): C 176.264 176.264 176.214 0.050 RESID 14 (D): CA 55.565 55.565 57.115 -1.550 RESID 14 (D): CB 39.739 39.739 40.831 -1.092 RESID 14 (D): H 9.173 9.173 8.910 0.263 RESID 15 (D): N 116.986 116.986 116.590 0.396 RESID 15 (D): HA 4.693 4.693 4.616 0.077 RESID 15 (D): C 175.633 175.633 175.125 0.508 RESID 15 (D): CA 52.905 52.905 54.004 -1.099 RESID 15 (D): CB 40.333 40.333 40.496 -0.163 RESID 15 (D): H 8.354 8.354 8.427 -0.073 RESID 16 (N): N 117.769 117.769 116.271 1.498 RESID 16 (N): HA 4.483 4.483 4.218 0.265 RESID 16 (N): C 178.630 178.630 175.535 3.095 RESID 16 (N): CA 52.769 52.769 53.696 -0.927 RESID 16 (N): CB 37.441 37.441 37.371 0.070 RESID 16 (N): H 7.091 7.091 7.565 -0.474 RESID 17 (L): N 120.460 120.460 120.933 -0.473 RESID 17 (L): HA 4.236 4.236 4.284 -0.048 RESID 17 (L): C 176.545 176.545 176.822 -0.277 RESID 17 (L): CA 54.727 54.727 55.388 -0.661 RESID 17 (L): CB 41.280 41.280 42.346 -1.066 RESID 17 (L): H 9.062 9.062 8.251 0.811 RESID 18 (K): N 122.486 122.486 120.116 2.370 RESID 18 (K): HA 4.564 4.564 4.483 0.081 RESID 18 (K): C 176.578 176.578 175.506 1.072 RESID 18 (K): CA 55.177 55.177 55.161 0.016 RESID 18 (K): CB 31.870 31.870 34.274 -2.404 RESID 18 (K): H 8.597 8.597 8.167 0.430 RESID 19 (L): N 126.069 126.069 123.010 3.059 RESID 19 (L): HA 4.783 4.783 4.323 0.460 RESID 19 (L): C 174.796 174.796 177.312 -2.516 RESID 19 (L): CA 52.297 52.297 54.530 -2.233 RESID 19 (L): CB 43.593 43.593 42.776 0.817 RESID 19 (L): H 9.012 9.012 8.465 0.547 RESID 20 (A): N 127.922 127.922 126.257 1.665 RESID 20 (A): HA 4.082 4.082 4.461 -0.379 RESID 20 (A): C 172.764 172.764 177.014 -4.250 RESID 20 (A): CA 51.111 51.111 51.901 -0.790 RESID 20 (A): CB 17.093 17.093 19.464 -2.371 RESID 20 (A): H 11.163 11.163 8.328 2.835 RESID 21 (G): N 106.602 106.602 107.448 -0.846 RESID 21 (G): C 176.718 176.718 175.205 1.513 RESID 21 (G): CA 44.224 44.224 45.888 -1.664 RESID 21 (G): H 9.187 9.187 9.895 -0.708 RESID 22 (G): N 105.316 105.316 109.361 -4.045 RESID 22 (G): C 178.036 178.036 174.944 3.092 RESID 22 (G): CA 43.794 43.794 44.507 -0.713 RESID 22 (G): H 7.794 7.794 7.789 0.005 RESID 23 (K): N 118.817 118.817 118.764 0.053 RESID 23 (K): HA 4.191 4.191 4.327 -0.136 RESID 23 (K): C 176.775 176.775 176.921 -0.146 RESID 23 (K): CA 57.439 57.439 56.567 0.872 RESID 23 (K): CB 32.834 32.834 33.071 -0.236 RESID 23 (K): H 7.463 7.463 8.034 -0.571 RESID 24 (L): N 118.858 118.858 118.995 -0.137 RESID 24 (L): HA 4.697 4.697 4.538 0.159 RESID 24 (L): C 179.906 179.906 174.416 5.490 RESID 24 (L): CA 53.358 53.358 54.012 -0.654 RESID 24 (L): CB 44.767 44.767 44.052 0.715 RESID 24 (L): H 7.638 7.638 7.490 0.148 RESID 25 (V): N 128.503 128.503 123.096 5.407 RESID 25 (V): HA 5.085 5.085 4.341 0.744 RESID 25 (V): C 177.054 177.054 175.526 1.528 RESID 25 (V): CA 59.964 59.964 62.568 -2.604 RESID 25 (V): CB 32.547 32.547 32.158 0.389 RESID 25 (V): H 8.674 8.674 8.294 0.380 RESID 26 (L): N 124.216 124.216 128.160 -3.944 RESID 26 (L): HA 5.866 5.866 4.757 1.109 RESID 26 (L): C 176.169 176.169 176.153 0.016 RESID 26 (L): CA 51.781 51.781 54.720 -2.939 RESID 26 (L): CB 48.006 48.006 44.818 3.188 RESID 26 (L): H 8.342 8.342 8.128 0.214 RESID 27 (S): N 118.745 118.745 116.348 2.397 RESID 27 (S): HA 4.633 4.633 4.801 -0.168 RESID 27 (S): C 177.424 177.424 175.423 2.001 RESID 27 (S): CA 56.792 56.792 57.079 -0.287 RESID 27 (S): CB 65.922 65.922 64.674 1.248 RESID 27 (S): H 10.755 10.755 8.193 2.562 RESID 28 (K): N 121.845 121.845 121.543 0.302 RESID 28 (K): HA 3.828 3.828 3.992 -0.164 RESID 28 (K): C 173.558 173.558 178.701 -5.143 RESID 28 (K): CA 60.491 60.491 59.693 0.798 RESID 28 (K): CB 31.153 31.153 32.343 -1.190 RESID 28 (K): H 9.036 9.036 8.723 0.313 RESID 29 (E): N 117.749 117.749 118.050 -0.301 RESID 29 (E): HA 4.177 4.177 4.219 -0.042 RESID 29 (E): C 172.212 172.212 178.943 -6.731 RESID 29 (E): CA 59.456 59.456 58.952 0.504 RESID 29 (E): CB 28.289 28.289 29.014 -0.725 RESID 29 (E): H 8.806 8.806 8.817 -0.011 RESID 30 (G): N 109.376 109.376 108.758 0.618 RESID 30 (G): C 177.597 177.597 175.950 1.647 RESID 30 (G): CA 46.028 46.028 46.577 -0.549 RESID 30 (G): H 8.510 8.510 8.227 0.283 RESID 31 (A): N 123.501 123.501 124.706 -1.205 RESID 31 (A): HA 3.943 3.943 4.061 -0.118 RESID 31 (A): C 173.447 173.447 179.538 -6.091 RESID 31 (A): CA 54.600 54.600 55.039 -0.439 RESID 31 (A): CB 17.212 17.212 18.456 -1.244 RESID 31 (A): H 9.204 9.204 8.480 0.724 RESID 32 (E): N 117.096 117.096 118.076 -0.980 RESID 32 (E): HA 3.883 3.883 3.937 -0.054 RESID 32 (E): C 172.394 172.394 178.754 -6.360 RESID 32 (E): CA 59.211 59.211 58.964 0.247 RESID 32 (E): CB 28.699 28.699 29.114 -0.416 RESID 32 (E): H 8.096 8.096 8.179 -0.083 RESID 33 (Q): N 118.831 118.831 120.050 -1.219 RESID 33 (Q): HA 4.096 4.096 4.112 -0.016 RESID 33 (Q): C 172.999 172.999 178.376 -5.377 RESID 33 (Q): CA 58.953 58.953 58.281 0.672 RESID 33 (Q): CB 27.408 27.408 28.185 -0.777 RESID 33 (Q): H 7.902 7.902 7.838 0.064 RESID 34 (I): N 118.760 118.760 121.252 -2.492 RESID 34 (I): HA 4.049 4.049 3.646 0.403 RESID 34 (I): C 174.323 174.323 177.865 -3.542 RESID 34 (I): CA 61.505 61.505 65.532 -4.027 RESID 34 (I): CB 35.279 35.279 37.545 -2.266 RESID 34 (I): H 8.349 8.349 8.246 0.103 RESID 35 (I): N 120.590 120.590 120.850 -0.260 RESID 35 (I): HA 3.589 3.589 3.574 0.015 RESID 35 (I): C 174.498 174.498 178.173 -3.675 RESID 35 (I): CA 65.762 65.762 64.160 1.602 RESID 35 (I): CB 36.520 36.520 36.620 -0.100 RESID 35 (I): H 8.501 8.501 7.995 0.506 RESID 36 (S): N 113.602 113.602 116.390 -2.788 RESID 36 (S): HA 4.219 4.219 4.060 0.159 RESID 36 (S): C 175.232 175.232 176.754 -1.522 RESID 36 (S): CA 60.768 60.768 62.052 -1.284 RESID 36 (S): CB 62.253 62.253 63.029 -0.776 RESID 36 (S): H 7.378 7.378 8.145 -0.766 RESID 37 (E): N 121.675 121.675 121.682 -0.007 RESID 37 (E): HA 4.107 4.107 4.051 0.056 RESID 37 (E): C 172.462 172.462 179.022 -6.560 RESID 37 (E): CA 59.621 59.621 58.924 0.697 RESID 37 (E): CB 29.774 29.774 29.188 0.586 RESID 37 (E): H 8.156 8.156 7.939 0.217 RESID 38 (I): N 119.191 119.191 121.215 -2.024 RESID 38 (I): HA 3.386 3.386 3.690 -0.304 RESID 38 (I): C 174.387 174.387 178.495 -4.108 RESID 38 (I): CA 65.954 65.954 65.695 0.259 RESID 38 (I): CB 37.421 37.421 38.000 -0.579 RESID 38 (I): H 8.839 8.839 8.654 0.185 RESID 39 (Q): N 116.519 116.519 117.954 -1.435 RESID 39 (Q): HA 3.968 3.968 3.918 0.050 RESID 39 (Q): C 173.402 173.402 178.613 -5.211 RESID 39 (Q): CA 58.640 58.640 59.168 -0.528 RESID 39 (Q): CB 27.185 27.185 28.463 -1.278 RESID 39 (Q): H 8.280 8.280 8.563 -0.283 RESID 40 (N): N 116.176 116.176 118.806 -2.630 RESID 40 (N): HA 4.481 4.481 4.422 0.059 RESID 40 (N): C 174.671 174.671 177.656 -2.985 RESID 40 (N): CA 55.454 55.454 56.246 -0.792 RESID 40 (N): CB 38.151 38.151 38.467 -0.316 RESID 40 (N): H 7.984 7.984 8.178 -0.194 RESID 41 (Q): N 118.030 118.030 119.326 -1.296 RESID 41 (Q): HA 4.200 4.200 4.004 0.196 RESID 41 (Q): C 173.354 173.354 178.438 -5.084 RESID 41 (Q): H 8.196 8.196 8.019 0.177 RESID 42 (L): N 118.337 118.337 119.271 -0.934 RESID 42 (L): HA 4.249 4.249 4.046 0.203 RESID 42 (L): C 173.258 173.258 177.577 -4.319 RESID 42 (L): CA 55.718 55.718 57.090 -1.372 RESID 42 (L): CB 41.275 41.275 42.075 -0.799 RESID 42 (L): H 8.538 8.538 7.886 0.652 RESID 43 (Q): N 117.142 117.142 115.832 1.310 RESID 43 (Q): HA 4.257 4.257 4.183 0.074 RESID 43 (Q): C 175.786 175.786 177.429 -1.643 RESID 43 (Q): CA 56.695 56.695 58.255 -1.560 RESID 43 (Q): H 7.791 7.791 7.890 -0.099 RESID 44 (N): N 116.521 116.521 116.516 0.005 RESID 44 (N): HA 4.733 4.733 4.773 -0.040 RESID 44 (N): C 177.180 177.180 176.224 0.956 RESID 44 (N): CA 52.800 52.800 53.963 -1.163 RESID 44 (N): CB 38.296 38.296 39.758 -1.462 RESID 44 (N): H 7.851 7.851 8.269 -0.418 RESID 45 (L): N 121.384 121.384 119.611 1.773 RESID 45 (L): HA 4.380 4.380 4.361 0.019 RESID 45 (L): C 175.838 175.838 176.404 -0.566 RESID 45 (L): CA 54.554 54.554 55.305 -0.751 RESID 45 (L): CB 41.577 41.577 42.147 -0.570 RESID 45 (L): H 7.752 7.752 8.172 -0.420 N HA C CA CB H RESID 4 (M): -2.282 0.083 1.486 -0.662 -0.044 -0.243 RESID 5 (T): 1.826 -0.247 5.174 0.199 -1.877 -0.090 RESID 6 (C): 1.575 -0.286 -1.652 -0.124 -0.615 -0.290 RESID 7 (Q): 4.077 -0.204 0.300 0.186 -0.051 -0.176 RESID 8 (V): -1.642 0.032 -1.752 -0.404 0.587 1.354 RESID 9 (T): 8.017 -0.006 -0.270 -0.514 1.310 2.846 RESID 10 (G): -0.794 ----- 4.805 -0.150 ----- 0.041 RESID 11 (E): -0.501 -0.176 -0.130 0.279 -0.977 -0.110 RESID 12 (V): 5.732 -0.191 0.493 -0.315 -1.446 0.569 RESID 13 (S): -2.788 -0.371 2.549 -0.339 -2.583 -1.075 RESID 14 (D): 3.821 0.138 0.050 -1.550 -1.092 0.263 RESID 15 (D): 0.396 0.077 0.508 -1.099 -0.163 -0.073 RESID 16 (N): 1.498 0.265 3.095 -0.927 0.070 -0.474 RESID 17 (L): -0.473 -0.048 -0.277 -0.661 -1.066 0.811 RESID 18 (K): 2.370 0.081 1.072 0.016 -2.404 0.430 RESID 19 (L): 3.059 0.460 -2.516 -2.233 0.817 0.547 RESID 20 (A): 1.665 -0.379 -4.250 -0.790 -2.371 2.835 RESID 21 (G): -0.846 ----- 1.513 -1.664 ----- -0.708 RESID 22 (G): -4.045 ----- 3.092 -0.713 ----- 0.005 RESID 23 (K): 0.053 -0.136 -0.146 0.872 -0.236 -0.571 RESID 24 (L): -0.137 0.159 5.490 -0.654 0.715 0.148 RESID 25 (V): 5.407 0.744 1.528 -2.604 0.389 0.380 RESID 26 (L): -3.944 1.109 0.016 -2.939 3.188 0.214 RESID 27 (S): 2.397 -0.168 2.001 -0.287 1.248 2.562 RESID 28 (K): 0.302 -0.164 -5.143 0.798 -1.190 0.313 RESID 29 (E): -0.301 -0.042 -6.731 0.504 -0.725 -0.011 RESID 30 (G): 0.618 ----- 1.647 -0.549 ----- 0.283 RESID 31 (A): -1.205 -0.118 -6.091 -0.439 -1.244 0.724 RESID 32 (E): -0.980 -0.054 -6.360 0.247 -0.416 -0.083 RESID 33 (Q): -1.219 -0.016 -5.377 0.672 -0.777 0.064 RESID 34 (I): -2.492 0.403 -3.542 -4.027 -2.266 0.103 RESID 35 (I): -0.260 0.015 -3.675 1.602 -0.100 0.506 RESID 36 (S): -2.788 0.159 -1.522 -1.284 -0.776 -0.766 RESID 37 (E): -0.007 0.056 -6.560 0.697 0.586 0.217 RESID 38 (I): -2.024 -0.304 -4.108 0.259 -0.579 0.185 RESID 39 (Q): -1.435 0.050 -5.211 -0.528 -1.278 -0.283 RESID 40 (N): -2.630 0.059 -2.985 -0.792 -0.316 -0.194 RESID 41 (Q): -1.296 0.196 -5.084 ----- ----- 0.177 RESID 42 (L): -0.934 0.203 -4.319 -1.372 -0.799 0.652 RESID 43 (Q): 1.310 0.074 -1.643 -1.560 ----- -0.099 RESID 44 (N): 0.005 -0.040 0.956 -1.163 -1.462 -0.418 RESID 45 (L): 1.773 0.019 -0.566 -0.751 -0.570 -0.420 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 42 Average Difference: -0.259 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 47 Average Difference: -0.009 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 3.422 ppm Count: 43 Average Difference: 1.001 +/- 3.311 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 42 Average Difference: 0.642 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 37 Average Difference: 0.465 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.863 ppm Count: 42 Average Difference: -0.242 +/- 0.839 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.307 0.285 RESID 3 (C): C 176.529 176.529 174.907 1.622 RESID 3 (C): CA 56.298 56.298 58.738 -2.440 RESID 3 (C): CB 30.126 30.126 28.622 1.504 RESID 4 (M): N 119.801 119.801 123.518 -3.717 RESID 4 (M): HA 4.649 4.649 4.425 0.224 RESID 4 (M): C 176.724 176.724 175.674 1.050 RESID 4 (M): CA 53.718 53.718 55.853 -2.135 RESID 4 (M): CB 30.967 30.967 31.952 -0.985 RESID 4 (M): H 8.313 8.313 8.567 -0.254 RESID 5 (T): N 119.094 119.094 117.552 1.542 RESID 5 (T): HA 4.502 4.502 4.637 -0.135 RESID 5 (T): C 179.123 179.123 173.350 5.773 RESID 5 (T): CA 60.577 60.577 61.154 -0.577 RESID 5 (T): CB 69.297 69.297 71.553 -2.256 RESID 5 (T): H 7.953 7.953 8.314 -0.361 RESID 6 (C): N 129.332 129.332 125.949 3.383 RESID 6 (C): HA 4.001 4.001 4.330 -0.329 RESID 6 (C): C 173.932 173.932 175.613 -1.681 RESID 6 (C): CA 60.086 60.086 60.161 -0.075 RESID 6 (C): CB 28.867 28.867 29.826 -0.959 RESID 6 (C): H 8.451 8.451 8.663 -0.212 RESID 7 (Q): N 132.081 132.081 127.320 4.761 RESID 7 (Q): HA 4.007 4.007 4.214 -0.207 RESID 7 (Q): C 176.642 176.642 176.183 0.459 RESID 7 (Q): CA 58.281 58.281 57.901 0.380 RESID 7 (Q): CB 28.777 28.777 29.037 -0.260 RESID 7 (Q): H 8.860 8.860 9.025 -0.165 RESID 8 (V): N 117.533 117.533 119.064 -1.531 RESID 8 (V): HA 4.100 4.100 4.019 0.081 RESID 8 (V): C 175.067 175.067 176.961 -1.894 RESID 8 (V): CA 63.568 63.568 63.578 -0.010 RESID 8 (V): CB 33.092 33.092 32.660 0.432 RESID 8 (V): H 9.390 9.390 7.972 1.418 RESID 9 (T): N 116.827 116.827 108.748 8.079 RESID 9 (T): HA 4.510 4.510 4.508 0.002 RESID 9 (T): C 175.205 175.205 175.592 -0.387 RESID 9 (T): CA 61.602 61.602 62.037 -0.435 RESID 9 (T): CB 72.047 72.047 70.960 1.087 RESID 9 (T): H 10.497 10.497 7.728 2.769 RESID 10 (G): N 110.246 110.246 111.277 -1.031 RESID 10 (G): C 178.935 178.935 174.218 4.717 RESID 10 (G): CA 44.813 44.813 44.920 -0.107 RESID 10 (G): H 7.867 7.867 7.788 0.079 RESID 11 (E): N 120.444 120.444 121.048 -0.604 RESID 11 (E): HA 4.164 4.164 4.561 -0.397 RESID 11 (E): C 175.565 175.565 175.440 0.125 RESID 11 (E): CA 56.511 56.511 55.911 0.600 RESID 11 (E): CB 29.980 29.980 31.041 -1.061 RESID 11 (E): H 7.637 7.637 7.757 -0.120 RESID 12 (V): N 129.456 129.456 122.889 6.567 RESID 12 (V): HA 4.329 4.329 4.350 -0.021 RESID 12 (V): C 176.375 176.375 174.457 1.918 RESID 12 (V): CA 61.331 61.331 61.103 0.228 RESID 12 (V): CB 31.598 31.598 33.341 -1.743 RESID 12 (V): H 8.970 8.970 8.354 0.616 RESID 13 (S): N 119.436 119.436 123.821 -4.385 RESID 13 (S): HA 4.398 4.398 4.760 -0.362 RESID 13 (S): C 177.582 177.582 173.777 3.805 RESID 13 (S): CA 56.666 56.666 57.096 -0.430 RESID 13 (S): CB 63.589 63.589 66.407 -2.818 RESID 13 (S): H 7.566 7.566 8.215 -0.649 RESID 14 (D): N 127.829 127.829 121.852 5.977 RESID 14 (D): HA 4.594 4.594 4.440 0.154 RESID 14 (D): C 176.264 176.264 176.802 -0.538 RESID 14 (D): CA 55.565 55.565 56.140 -0.575 RESID 14 (D): CB 39.739 39.739 40.970 -1.231 RESID 14 (D): H 9.173 9.173 8.738 0.435 RESID 15 (D): N 116.986 116.986 119.893 -2.907 RESID 15 (D): HA 4.693 4.693 4.735 -0.042 RESID 15 (D): C 175.633 175.633 174.925 0.708 RESID 15 (D): CA 52.905 52.905 53.099 -0.194 RESID 15 (D): CB 40.333 40.333 39.052 1.281 RESID 15 (D): H 8.354 8.354 8.499 -0.145 RESID 16 (N): N 117.769 117.769 118.455 -0.686 RESID 16 (N): HA 4.483 4.483 4.523 -0.040 RESID 16 (N): C 178.630 178.630 175.381 3.249 RESID 16 (N): CA 52.769 52.769 53.532 -0.763 RESID 16 (N): CB 37.441 37.441 39.005 -1.564 RESID 16 (N): H 7.091 7.091 7.724 -0.633 RESID 17 (L): N 120.460 120.460 123.701 -3.241 RESID 17 (L): HA 4.236 4.236 4.416 -0.180 RESID 17 (L): C 176.545 176.545 176.913 -0.368 RESID 17 (L): CA 54.727 54.727 54.713 0.014 RESID 17 (L): CB 41.280 41.280 42.863 -1.583 RESID 17 (L): H 9.062 9.062 8.321 0.741 RESID 18 (K): N 122.486 122.486 120.065 2.421 RESID 18 (K): HA 4.564 4.564 4.606 -0.042 RESID 18 (K): C 176.578 176.578 175.297 1.281 RESID 18 (K): CA 55.177 55.177 55.177 -0.000 RESID 18 (K): CB 31.870 31.870 33.973 -2.103 RESID 18 (K): H 8.597 8.597 8.041 0.556 RESID 19 (L): N 126.069 126.069 122.879 3.190 RESID 19 (L): HA 4.783 4.783 4.320 0.463 RESID 19 (L): C 174.796 174.796 177.291 -2.495 RESID 19 (L): CA 52.297 52.297 54.530 -2.233 RESID 19 (L): CB 43.593 43.593 42.770 0.823 RESID 19 (L): H 9.012 9.012 8.451 0.561 RESID 20 (A): N 127.922 127.922 126.110 1.812 RESID 20 (A): HA 4.082 4.082 4.471 -0.389 RESID 20 (A): C 172.764 172.764 177.026 -4.262 RESID 20 (A): CA 51.111 51.111 51.866 -0.755 RESID 20 (A): CB 17.093 17.093 19.476 -2.383 RESID 20 (A): H 11.163 11.163 8.320 2.843 RESID 21 (G): N 106.602 106.602 107.499 -0.897 RESID 21 (G): C 176.718 176.718 175.221 1.497 RESID 21 (G): CA 44.224 44.224 45.868 -1.644 RESID 21 (G): H 9.187 9.187 9.899 -0.712 RESID 22 (G): N 105.316 105.316 108.995 -3.679 RESID 22 (G): C 178.036 178.036 175.049 2.987 RESID 22 (G): CA 43.794 43.794 45.219 -1.425 RESID 22 (G): H 7.794 7.794 8.365 -0.571 RESID 23 (K): N 118.817 118.817 119.308 -0.491 RESID 23 (K): HA 4.191 4.191 4.454 -0.263 RESID 23 (K): C 176.775 176.775 177.145 -0.370 RESID 23 (K): CA 57.439 57.439 57.227 0.212 RESID 23 (K): CB 32.834 32.834 32.923 -0.089 RESID 23 (K): H 7.463 7.463 8.547 -1.084 RESID 24 (L): N 118.858 118.858 119.577 -0.719 RESID 24 (L): HA 4.697 4.697 4.593 0.104 RESID 24 (L): C 179.906 179.906 174.735 5.171 RESID 24 (L): CA 53.358 53.358 54.003 -0.645 RESID 24 (L): CB 44.767 44.767 44.030 0.737 RESID 24 (L): H 7.638 7.638 7.498 0.140 RESID 25 (V): N 128.503 128.503 123.066 5.437 RESID 25 (V): HA 5.085 5.085 4.306 0.779 RESID 25 (V): C 177.054 177.054 175.421 1.633 RESID 25 (V): CA 59.964 59.964 62.855 -2.891 RESID 25 (V): CB 32.547 32.547 32.260 0.287 RESID 25 (V): H 8.674 8.674 8.280 0.394 RESID 26 (L): N 124.216 124.216 127.956 -3.740 RESID 26 (L): HA 5.866 5.866 4.795 1.071 RESID 26 (L): C 176.169 176.169 176.053 0.116 RESID 26 (L): CA 51.781 51.781 54.726 -2.945 RESID 26 (L): CB 48.006 48.006 44.506 3.500 RESID 26 (L): H 8.342 8.342 8.090 0.252 RESID 27 (S): N 118.745 118.745 117.060 1.685 RESID 27 (S): HA 4.633 4.633 4.706 -0.073 RESID 27 (S): C 177.424 177.424 175.504 1.920 RESID 27 (S): CA 56.792 56.792 57.450 -0.658 RESID 27 (S): CB 65.922 65.922 65.374 0.548 RESID 27 (S): H 10.755 10.755 8.207 2.548 RESID 28 (K): N 121.845 121.845 121.149 0.696 RESID 28 (K): HA 3.828 3.828 3.945 -0.117 RESID 28 (K): C 173.558 173.558 178.965 -5.407 RESID 28 (K): CA 60.491 60.491 59.709 0.782 RESID 28 (K): CB 31.153 31.153 32.420 -1.267 RESID 28 (K): H 9.036 9.036 8.732 0.304 RESID 29 (E): N 117.749 117.749 118.249 -0.500 RESID 29 (E): HA 4.177 4.177 4.167 0.010 RESID 29 (E): C 172.212 172.212 179.111 -6.899 RESID 29 (E): CA 59.456 59.456 58.296 1.160 RESID 29 (E): CB 28.289 28.289 29.657 -1.369 RESID 29 (E): H 8.806 8.806 7.757 1.049 RESID 30 (G): N 109.376 109.376 108.176 1.200 RESID 30 (G): C 177.597 177.597 175.747 1.850 RESID 30 (G): CA 46.028 46.028 46.998 -0.970 RESID 30 (G): H 8.510 8.510 8.076 0.434 RESID 31 (A): N 123.501 123.501 124.624 -1.123 RESID 31 (A): HA 3.943 3.943 4.043 -0.100 RESID 31 (A): C 173.447 173.447 179.495 -6.048 RESID 31 (A): CA 54.600 54.600 55.075 -0.475 RESID 31 (A): CB 17.212 17.212 18.420 -1.208 RESID 31 (A): H 9.204 9.204 8.398 0.806 RESID 32 (E): N 117.096 117.096 118.168 -1.072 RESID 32 (E): HA 3.883 3.883 3.932 -0.049 RESID 32 (E): C 172.394 172.394 178.784 -6.390 RESID 32 (E): CA 59.211 59.211 59.002 0.208 RESID 32 (E): CB 28.699 28.699 29.143 -0.444 RESID 32 (E): H 8.096 8.096 8.153 -0.057 RESID 33 (Q): N 118.831 118.831 120.036 -1.205 RESID 33 (Q): HA 4.096 4.096 4.106 -0.010 RESID 33 (Q): C 172.999 172.999 178.439 -5.440 RESID 33 (Q): CA 58.953 58.953 58.378 0.575 RESID 33 (Q): CB 27.408 27.408 28.242 -0.834 RESID 33 (Q): H 7.902 7.902 7.798 0.104 RESID 34 (I): N 118.760 118.760 121.256 -2.496 RESID 34 (I): HA 4.049 4.049 3.647 0.402 RESID 34 (I): C 174.323 174.323 177.990 -3.667 RESID 34 (I): CA 61.505 61.505 65.631 -4.126 RESID 34 (I): CB 35.279 35.279 37.617 -2.338 RESID 34 (I): H 8.349 8.349 8.141 0.208 RESID 35 (I): N 120.590 120.590 120.124 0.466 RESID 35 (I): HA 3.589 3.589 3.649 -0.060 RESID 35 (I): C 174.498 174.498 178.144 -3.646 RESID 35 (I): CA 65.762 65.762 63.812 1.950 RESID 35 (I): CB 36.520 36.520 36.528 -0.008 RESID 35 (I): H 8.501 8.501 8.149 0.352 RESID 36 (S): N 113.602 113.602 116.583 -2.981 RESID 36 (S): HA 4.219 4.219 4.027 0.192 RESID 36 (S): C 175.232 175.232 176.605 -1.373 RESID 36 (S): CA 60.768 60.768 62.019 -1.251 RESID 36 (S): CB 62.253 62.253 63.032 -0.779 RESID 36 (S): H 7.378 7.378 8.199 -0.821 RESID 37 (E): N 121.675 121.675 121.393 0.282 RESID 37 (E): HA 4.107 4.107 4.045 0.062 RESID 37 (E): C 172.462 172.462 179.265 -6.803 RESID 37 (E): CA 59.621 59.621 58.768 0.853 RESID 37 (E): CB 29.774 29.774 29.170 0.604 RESID 37 (E): H 8.156 8.156 7.878 0.278 RESID 38 (I): N 119.191 119.191 121.116 -1.925 RESID 38 (I): HA 3.386 3.386 3.619 -0.234 RESID 38 (I): C 174.387 174.387 178.164 -3.777 RESID 38 (I): CA 65.954 65.954 65.618 0.336 RESID 38 (I): CB 37.421 37.421 37.837 -0.416 RESID 38 (I): H 8.839 8.839 8.628 0.211 RESID 39 (Q): N 116.519 116.519 118.139 -1.620 RESID 39 (Q): HA 3.968 3.968 3.893 0.075 RESID 39 (Q): C 173.402 173.402 178.644 -5.242 RESID 39 (Q): CA 58.640 58.640 59.453 -0.813 RESID 39 (Q): CB 27.185 27.185 28.590 -1.405 RESID 39 (Q): H 8.280 8.280 8.553 -0.273 RESID 40 (N): N 116.176 116.176 119.214 -3.038 RESID 40 (N): HA 4.481 4.481 4.501 -0.020 RESID 40 (N): C 174.671 174.671 177.999 -3.328 RESID 40 (N): CA 55.454 55.454 56.051 -0.597 RESID 40 (N): CB 38.151 38.151 37.836 0.315 RESID 40 (N): H 7.984 7.984 8.324 -0.340 RESID 41 (Q): N 118.030 118.030 119.370 -1.340 RESID 41 (Q): HA 4.200 4.200 4.082 0.118 RESID 41 (Q): C 173.354 173.354 178.040 -4.686 RESID 41 (Q): H 8.196 8.196 7.995 0.201 RESID 42 (L): N 118.337 118.337 119.573 -1.236 RESID 42 (L): HA 4.249 4.249 4.198 0.051 RESID 42 (L): C 173.258 173.258 178.106 -4.848 RESID 42 (L): CA 55.718 55.718 57.215 -1.497 RESID 42 (L): CB 41.275 41.275 42.213 -0.938 RESID 42 (L): H 8.538 8.538 7.958 0.580 RESID 43 (Q): N 117.142 117.142 114.730 2.412 RESID 43 (Q): HA 4.257 4.257 4.223 0.034 RESID 43 (Q): C 175.786 175.786 175.866 -0.080 RESID 43 (Q): CA 56.695 56.695 56.842 -0.146 RESID 43 (Q): H 7.791 7.791 7.921 -0.130 RESID 44 (N): N 116.521 116.521 114.951 1.570 RESID 44 (N): HA 4.733 4.733 4.285 0.448 RESID 44 (N): C 177.180 177.180 174.092 3.088 RESID 44 (N): CA 52.800 52.800 53.596 -0.797 RESID 44 (N): CB 38.296 38.296 37.084 1.212 RESID 44 (N): H 7.851 7.851 8.123 -0.272 RESID 45 (L): N 121.384 121.384 121.409 -0.025 RESID 45 (L): HA 4.380 4.380 4.278 0.102 RESID 45 (L): C 175.838 175.838 175.100 0.738 RESID 45 (L): CA 54.554 54.554 55.085 -0.531 RESID 45 (L): CB 41.577 41.577 41.597 -0.020 RESID 45 (L): H 7.752 7.752 7.747 0.005 N HA C CA CB H RESID 4 (M): -3.717 0.224 1.050 -2.135 -0.985 -0.254 RESID 5 (T): 1.542 -0.135 5.773 -0.577 -2.256 -0.361 RESID 6 (C): 3.383 -0.329 -1.681 -0.075 -0.959 -0.212 RESID 7 (Q): 4.761 -0.207 0.459 0.380 -0.260 -0.165 RESID 8 (V): -1.531 0.081 -1.894 -0.010 0.432 1.418 RESID 9 (T): 8.079 0.002 -0.387 -0.435 1.087 2.769 RESID 10 (G): -1.031 ----- 4.717 -0.107 ----- 0.079 RESID 11 (E): -0.604 -0.397 0.125 0.600 -1.061 -0.120 RESID 12 (V): 6.567 -0.021 1.918 0.228 -1.743 0.616 RESID 13 (S): -4.385 -0.362 3.805 -0.430 -2.818 -0.649 RESID 14 (D): 5.977 0.154 -0.538 -0.575 -1.231 0.435 RESID 15 (D): -2.907 -0.042 0.708 -0.194 1.281 -0.145 RESID 16 (N): -0.686 -0.040 3.249 -0.763 -1.564 -0.633 RESID 17 (L): -3.241 -0.180 -0.368 0.014 -1.583 0.741 RESID 18 (K): 2.421 -0.042 1.281 -0.000 -2.103 0.556 RESID 19 (L): 3.190 0.463 -2.495 -2.233 0.823 0.561 RESID 20 (A): 1.812 -0.389 -4.262 -0.755 -2.383 2.843 RESID 21 (G): -0.897 ----- 1.497 -1.644 ----- -0.712 RESID 22 (G): -3.679 ----- 2.987 -1.425 ----- -0.571 RESID 23 (K): -0.491 -0.263 -0.370 0.212 -0.089 -1.084 RESID 24 (L): -0.719 0.104 5.171 -0.645 0.737 0.140 RESID 25 (V): 5.437 0.779 1.633 -2.891 0.287 0.394 RESID 26 (L): -3.740 1.071 0.116 -2.945 3.500 0.252 RESID 27 (S): 1.685 -0.073 1.920 -0.658 0.548 2.548 RESID 28 (K): 0.696 -0.117 -5.407 0.782 -1.267 0.304 RESID 29 (E): -0.500 0.010 -6.899 1.160 -1.369 1.049 RESID 30 (G): 1.200 ----- 1.850 -0.970 ----- 0.434 RESID 31 (A): -1.123 -0.100 -6.048 -0.475 -1.208 0.806 RESID 32 (E): -1.072 -0.049 -6.390 0.208 -0.444 -0.057 RESID 33 (Q): -1.205 -0.010 -5.440 0.575 -0.834 0.104 RESID 34 (I): -2.496 0.402 -3.667 -4.126 -2.338 0.208 RESID 35 (I): 0.466 -0.060 -3.646 1.950 -0.008 0.352 RESID 36 (S): -2.981 0.192 -1.373 -1.251 -0.779 -0.821 RESID 37 (E): 0.282 0.062 -6.803 0.853 0.604 0.278 RESID 38 (I): -1.925 -0.234 -3.777 0.336 -0.416 0.211 RESID 39 (Q): -1.620 0.075 -5.242 -0.813 -1.405 -0.273 RESID 40 (N): -3.038 -0.020 -3.328 -0.597 0.315 -0.340 RESID 41 (Q): -1.340 0.118 -4.686 ----- ----- 0.201 RESID 42 (L): -1.236 0.051 -4.848 -1.497 -0.938 0.580 RESID 43 (Q): 2.412 0.034 -0.080 -0.146 ----- -0.130 RESID 44 (N): 1.570 0.448 3.088 -0.797 1.212 -0.272 RESID 45 (L): -0.025 0.102 0.738 -0.531 -0.020 0.005 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 42 Average Difference: -0.126 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 47 Average Difference: -0.011 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 3.533 ppm Count: 43 Average Difference: 0.835 +/- 3.473 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 42 Average Difference: 0.591 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 37 Average Difference: 0.479 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.887 ppm Count: 42 Average Difference: -0.264 +/- 0.857 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.092 0.500 RESID 3 (C): C 176.529 176.529 174.558 1.971 RESID 3 (C): CA 56.298 56.298 58.804 -2.506 RESID 3 (C): CB 30.126 30.126 28.529 1.597 RESID 4 (M): N 119.801 119.801 121.996 -2.195 RESID 4 (M): HA 4.649 4.649 4.363 0.286 RESID 4 (M): C 176.724 176.724 175.016 1.708 RESID 4 (M): CA 53.718 53.718 55.704 -1.986 RESID 4 (M): CB 30.967 30.967 31.536 -0.569 RESID 4 (M): H 8.313 8.313 8.249 0.064 RESID 5 (T): N 119.094 119.094 116.647 2.447 RESID 5 (T): HA 4.502 4.502 4.712 -0.210 RESID 5 (T): C 179.123 179.123 173.952 5.171 RESID 5 (T): CA 60.577 60.577 59.816 0.761 RESID 5 (T): CB 69.297 69.297 71.208 -1.911 RESID 5 (T): H 7.953 7.953 7.969 -0.016 RESID 6 (C): N 129.332 129.332 126.199 3.133 RESID 6 (C): HA 4.001 4.001 4.306 -0.305 RESID 6 (C): C 173.932 173.932 175.653 -1.721 RESID 6 (C): CA 60.086 60.086 60.380 -0.294 RESID 6 (C): CB 28.867 28.867 29.710 -0.843 RESID 6 (C): H 8.451 8.451 8.668 -0.217 RESID 7 (Q): N 132.081 132.081 127.386 4.695 RESID 7 (Q): HA 4.007 4.007 4.220 -0.213 RESID 7 (Q): C 176.642 176.642 175.931 0.711 RESID 7 (Q): CA 58.281 58.281 57.921 0.360 RESID 7 (Q): CB 28.777 28.777 28.778 -0.001 RESID 7 (Q): H 8.860 8.860 9.033 -0.173 RESID 8 (V): N 117.533 117.533 119.994 -2.461 RESID 8 (V): HA 4.100 4.100 4.064 0.036 RESID 8 (V): C 175.067 175.067 176.997 -1.930 RESID 8 (V): CA 63.568 63.568 63.541 0.027 RESID 8 (V): CB 33.092 33.092 32.635 0.457 RESID 8 (V): H 9.390 9.390 7.927 1.463 RESID 9 (T): N 116.827 116.827 109.699 7.128 RESID 9 (T): HA 4.510 4.510 4.434 0.076 RESID 9 (T): C 175.205 175.205 175.633 -0.428 RESID 9 (T): CA 61.602 61.602 62.364 -0.762 RESID 9 (T): CB 72.047 72.047 71.465 0.582 RESID 9 (T): H 10.497 10.497 7.711 2.786 RESID 10 (G): N 110.246 110.246 111.924 -1.678 RESID 10 (G): C 178.935 178.935 174.163 4.772 RESID 10 (G): CA 44.813 44.813 44.991 -0.178 RESID 10 (G): H 7.867 7.867 7.812 0.055 RESID 11 (E): N 120.444 120.444 121.391 -0.947 RESID 11 (E): HA 4.164 4.164 4.418 -0.254 RESID 11 (E): C 175.565 175.565 175.309 0.256 RESID 11 (E): CA 56.511 56.511 56.492 0.019 RESID 11 (E): CB 29.980 29.980 31.105 -1.125 RESID 11 (E): H 7.637 7.637 7.776 -0.139 RESID 12 (V): N 129.456 129.456 122.264 7.192 RESID 12 (V): HA 4.329 4.329 4.423 -0.094 RESID 12 (V): C 176.375 176.375 174.890 1.485 RESID 12 (V): CA 61.331 61.331 60.937 0.394 RESID 12 (V): CB 31.598 31.598 33.738 -2.140 RESID 12 (V): H 8.970 8.970 8.238 0.732 RESID 13 (S): N 119.436 119.436 122.767 -3.331 RESID 13 (S): HA 4.398 4.398 4.871 -0.473 RESID 13 (S): C 177.582 177.582 173.639 3.943 RESID 13 (S): CA 56.666 56.666 56.722 -0.056 RESID 13 (S): CB 63.589 63.589 65.614 -2.025 RESID 13 (S): H 7.566 7.566 8.033 -0.467 RESID 14 (D): N 127.829 127.829 120.243 7.586 RESID 14 (D): HA 4.594 4.594 4.452 0.142 RESID 14 (D): C 176.264 176.264 176.176 0.088 RESID 14 (D): CA 55.565 55.565 55.617 -0.052 RESID 14 (D): CB 39.739 39.739 40.614 -0.875 RESID 14 (D): H 9.173 9.173 8.633 0.540 RESID 15 (D): N 116.986 116.986 118.567 -1.581 RESID 15 (D): HA 4.693 4.693 4.603 0.090 RESID 15 (D): C 175.633 175.633 175.775 -0.142 RESID 15 (D): CA 52.905 52.905 54.577 -1.672 RESID 15 (D): CB 40.333 40.333 41.263 -0.930 RESID 15 (D): H 8.354 8.354 8.368 -0.014 RESID 16 (N): N 117.769 117.769 116.306 1.463 RESID 16 (N): HA 4.483 4.483 4.241 0.242 RESID 16 (N): C 178.630 178.630 174.855 3.775 RESID 16 (N): CA 52.769 52.769 53.566 -0.797 RESID 16 (N): CB 37.441 37.441 36.658 0.783 RESID 16 (N): H 7.091 7.091 7.908 -0.817 RESID 17 (L): N 120.460 120.460 123.216 -2.756 RESID 17 (L): HA 4.236 4.236 4.178 0.058 RESID 17 (L): C 176.545 176.545 177.553 -1.008 RESID 17 (L): CA 54.727 54.727 55.977 -1.250 RESID 17 (L): CB 41.280 41.280 42.388 -1.108 RESID 17 (L): H 9.062 9.062 8.617 0.445 RESID 18 (K): N 122.486 122.486 120.504 1.982 RESID 18 (K): HA 4.564 4.564 4.594 -0.030 RESID 18 (K): C 176.578 176.578 175.354 1.224 RESID 18 (K): CA 55.177 55.177 55.023 0.154 RESID 18 (K): CB 31.870 31.870 33.930 -2.060 RESID 18 (K): H 8.597 8.597 7.998 0.599 RESID 19 (L): N 126.069 126.069 122.985 3.084 RESID 19 (L): HA 4.783 4.783 4.320 0.463 RESID 19 (L): C 174.796 174.796 177.209 -2.413 RESID 19 (L): CA 52.297 52.297 54.525 -2.228 RESID 19 (L): CB 43.593 43.593 42.781 0.812 RESID 19 (L): H 9.012 9.012 8.457 0.555 RESID 20 (A): N 127.922 127.922 126.067 1.855 RESID 20 (A): HA 4.082 4.082 4.461 -0.379 RESID 20 (A): C 172.764 172.764 177.132 -4.368 RESID 20 (A): CA 51.111 51.111 51.886 -0.775 RESID 20 (A): CB 17.093 17.093 19.446 -2.353 RESID 20 (A): H 11.163 11.163 8.315 2.848 RESID 21 (G): N 106.602 106.602 108.207 -1.605 RESID 21 (G): C 176.718 176.718 175.318 1.400 RESID 21 (G): CA 44.224 44.224 45.743 -1.519 RESID 21 (G): H 9.187 9.187 9.824 -0.637 RESID 22 (G): N 105.316 105.316 108.928 -3.612 RESID 22 (G): C 178.036 178.036 175.098 2.938 RESID 22 (G): CA 43.794 43.794 45.175 -1.381 RESID 22 (G): H 7.794 7.794 8.364 -0.570 RESID 23 (K): N 118.817 118.817 119.278 -0.461 RESID 23 (K): HA 4.191 4.191 4.495 -0.304 RESID 23 (K): C 176.775 176.775 177.179 -0.404 RESID 23 (K): CA 57.439 57.439 56.973 0.466 RESID 23 (K): CB 32.834 32.834 33.108 -0.274 RESID 23 (K): H 7.463 7.463 8.494 -1.031 RESID 24 (L): N 118.858 118.858 120.759 -1.901 RESID 24 (L): HA 4.697 4.697 4.647 0.050 RESID 24 (L): C 179.906 179.906 175.134 4.772 RESID 24 (L): CA 53.358 53.358 54.016 -0.658 RESID 24 (L): CB 44.767 44.767 44.602 0.165 RESID 24 (L): H 7.638 7.638 7.616 0.022 RESID 25 (V): N 128.503 128.503 122.894 5.609 RESID 25 (V): HA 5.085 5.085 4.361 0.724 RESID 25 (V): C 177.054 177.054 175.523 1.531 RESID 25 (V): CA 59.964 59.964 62.231 -2.267 RESID 25 (V): CB 32.547 32.547 31.925 0.622 RESID 25 (V): H 8.674 8.674 8.267 0.407 RESID 26 (L): N 124.216 124.216 128.586 -4.370 RESID 26 (L): HA 5.866 5.866 4.741 1.125 RESID 26 (L): C 176.169 176.169 176.327 -0.158 RESID 26 (L): CA 51.781 51.781 54.645 -2.864 RESID 26 (L): CB 48.006 48.006 44.761 3.245 RESID 26 (L): H 8.342 8.342 8.191 0.151 RESID 27 (S): N 118.745 118.745 117.129 1.616 RESID 27 (S): HA 4.633 4.633 4.727 -0.094 RESID 27 (S): C 177.424 177.424 175.543 1.881 RESID 27 (S): CA 56.792 56.792 57.431 -0.639 RESID 27 (S): CB 65.922 65.922 65.266 0.656 RESID 27 (S): H 10.755 10.755 8.195 2.560 RESID 28 (K): N 121.845 121.845 121.356 0.489 RESID 28 (K): HA 3.828 3.828 3.937 -0.109 RESID 28 (K): C 173.558 173.558 178.761 -5.203 RESID 28 (K): CA 60.491 60.491 59.572 0.919 RESID 28 (K): CB 31.153 31.153 32.389 -1.236 RESID 28 (K): H 9.036 9.036 8.708 0.328 RESID 29 (E): N 117.749 117.749 117.940 -0.191 RESID 29 (E): HA 4.177 4.177 4.189 -0.012 RESID 29 (E): C 172.212 172.212 179.146 -6.934 RESID 29 (E): CA 59.456 59.456 58.150 1.306 RESID 29 (E): CB 28.289 28.289 29.682 -1.393 RESID 29 (E): H 8.806 8.806 7.767 1.039 RESID 30 (G): N 109.376 109.376 108.240 1.136 RESID 30 (G): C 177.597 177.597 175.743 1.854 RESID 30 (G): CA 46.028 46.028 46.980 -0.952 RESID 30 (G): H 8.510 8.510 7.913 0.597 RESID 31 (A): N 123.501 123.501 124.619 -1.118 RESID 31 (A): HA 3.943 3.943 4.042 -0.099 RESID 31 (A): C 173.447 173.447 179.481 -6.034 RESID 31 (A): CA 54.600 54.600 55.058 -0.458 RESID 31 (A): CB 17.212 17.212 18.417 -1.205 RESID 31 (A): H 9.204 9.204 8.377 0.827 RESID 32 (E): N 117.096 117.096 118.337 -1.241 RESID 32 (E): HA 3.883 3.883 3.922 -0.039 RESID 32 (E): C 172.394 172.394 178.715 -6.321 RESID 32 (E): CA 59.211 59.211 59.120 0.091 RESID 32 (E): CB 28.699 28.699 29.057 -0.358 RESID 32 (E): H 8.096 8.096 8.175 -0.079 RESID 33 (Q): N 118.831 118.831 119.898 -1.067 RESID 33 (Q): HA 4.096 4.096 4.070 0.026 RESID 33 (Q): C 172.999 172.999 178.487 -5.488 RESID 33 (Q): CA 58.953 58.953 58.718 0.235 RESID 33 (Q): CB 27.408 27.408 28.758 -1.350 RESID 33 (Q): H 7.902 7.902 7.721 0.181 RESID 34 (I): N 118.760 118.760 121.647 -2.887 RESID 34 (I): HA 4.049 4.049 3.652 0.397 RESID 34 (I): C 174.323 174.323 177.946 -3.623 RESID 34 (I): CA 61.505 61.505 65.602 -4.097 RESID 34 (I): CB 35.279 35.279 37.730 -2.450 RESID 34 (I): H 8.349 8.349 8.161 0.188 RESID 35 (I): N 120.590 120.590 120.054 0.536 RESID 35 (I): HA 3.589 3.589 3.682 -0.093 RESID 35 (I): C 174.498 174.498 178.189 -3.691 RESID 35 (I): CA 65.762 65.762 63.559 2.204 RESID 35 (I): CB 36.520 36.520 36.502 0.018 RESID 35 (I): H 8.501 8.501 8.159 0.342 RESID 36 (S): N 113.602 113.602 116.305 -2.703 RESID 36 (S): HA 4.219 4.219 4.067 0.152 RESID 36 (S): C 175.232 175.232 176.808 -1.576 RESID 36 (S): CA 60.768 60.768 62.166 -1.398 RESID 36 (S): CB 62.253 62.253 62.903 -0.650 RESID 36 (S): H 7.378 7.378 8.205 -0.827 RESID 37 (E): N 121.675 121.675 121.393 0.282 RESID 37 (E): HA 4.107 4.107 4.045 0.062 RESID 37 (E): C 172.462 172.462 179.167 -6.705 RESID 37 (E): CA 59.621 59.621 59.199 0.422 RESID 37 (E): CB 29.774 29.774 29.474 0.300 RESID 37 (E): H 8.156 8.156 7.849 0.307 RESID 38 (I): N 119.191 119.191 121.064 -1.873 RESID 38 (I): HA 3.386 3.386 3.612 -0.226 RESID 38 (I): C 174.387 174.387 178.142 -3.755 RESID 38 (I): CA 65.954 65.954 65.653 0.301 RESID 38 (I): CB 37.421 37.421 37.893 -0.472 RESID 38 (I): H 8.839 8.839 8.660 0.179 RESID 39 (Q): N 116.519 116.519 117.937 -1.418 RESID 39 (Q): HA 3.968 3.968 3.895 0.073 RESID 39 (Q): C 173.402 173.402 178.541 -5.139 RESID 39 (Q): CA 58.640 58.640 59.101 -0.461 RESID 39 (Q): CB 27.185 27.185 28.432 -1.247 RESID 39 (Q): H 8.280 8.280 8.281 -0.001 RESID 40 (N): N 116.176 116.176 118.973 -2.797 RESID 40 (N): HA 4.481 4.481 4.581 -0.100 RESID 40 (N): C 174.671 174.671 177.863 -3.192 RESID 40 (N): CA 55.454 55.454 56.261 -0.807 RESID 40 (N): CB 38.151 38.151 38.519 -0.367 RESID 40 (N): H 7.984 7.984 8.264 -0.280 RESID 41 (Q): N 118.030 118.030 118.819 -0.789 RESID 41 (Q): HA 4.200 4.200 4.065 0.135 RESID 41 (Q): C 173.354 173.354 178.167 -4.813 RESID 41 (Q): H 8.196 8.196 7.873 0.323 RESID 42 (L): N 118.337 118.337 119.322 -0.985 RESID 42 (L): HA 4.249 4.249 4.140 0.109 RESID 42 (L): C 173.258 173.258 177.721 -4.463 RESID 42 (L): CA 55.718 55.718 57.283 -1.565 RESID 42 (L): CB 41.275 41.275 41.715 -0.440 RESID 42 (L): H 8.538 8.538 7.863 0.675 RESID 43 (Q): N 117.142 117.142 116.500 0.642 RESID 43 (Q): HA 4.257 4.257 4.252 0.005 RESID 43 (Q): C 175.786 175.786 177.371 -1.585 RESID 43 (Q): CA 56.695 56.695 57.508 -0.813 RESID 43 (Q): H 7.791 7.791 8.078 -0.287 RESID 44 (N): N 116.521 116.521 116.330 0.191 RESID 44 (N): HA 4.733 4.733 4.792 -0.059 RESID 44 (N): C 177.180 177.180 174.938 2.242 RESID 44 (N): CA 52.800 52.800 53.505 -0.705 RESID 44 (N): CB 38.296 38.296 39.807 -1.511 RESID 44 (N): H 7.851 7.851 8.195 -0.344 RESID 45 (L): N 121.384 121.384 121.405 -0.021 RESID 45 (L): HA 4.380 4.380 4.612 -0.232 RESID 45 (L): C 175.838 175.838 177.144 -1.306 RESID 45 (L): CA 54.554 54.554 54.737 -0.183 RESID 45 (L): CB 41.577 41.577 42.913 -1.336 RESID 45 (L): H 7.752 7.752 7.660 0.092 N HA C CA CB H RESID 4 (M): -2.195 0.286 1.708 -1.986 -0.569 0.064 RESID 5 (T): 2.447 -0.210 5.171 0.761 -1.911 -0.016 RESID 6 (C): 3.133 -0.305 -1.721 -0.294 -0.843 -0.217 RESID 7 (Q): 4.695 -0.213 0.711 0.360 -0.001 -0.173 RESID 8 (V): -2.461 0.036 -1.930 0.027 0.457 1.463 RESID 9 (T): 7.128 0.076 -0.428 -0.762 0.582 2.786 RESID 10 (G): -1.678 ----- 4.772 -0.178 ----- 0.055 RESID 11 (E): -0.947 -0.254 0.256 0.019 -1.125 -0.139 RESID 12 (V): 7.192 -0.094 1.485 0.394 -2.140 0.732 RESID 13 (S): -3.331 -0.473 3.943 -0.056 -2.025 -0.467 RESID 14 (D): 7.586 0.142 0.088 -0.052 -0.875 0.540 RESID 15 (D): -1.581 0.090 -0.142 -1.672 -0.930 -0.014 RESID 16 (N): 1.463 0.242 3.775 -0.797 0.783 -0.817 RESID 17 (L): -2.756 0.058 -1.008 -1.250 -1.108 0.445 RESID 18 (K): 1.982 -0.030 1.224 0.154 -2.060 0.599 RESID 19 (L): 3.084 0.463 -2.413 -2.228 0.812 0.555 RESID 20 (A): 1.855 -0.379 -4.368 -0.775 -2.353 2.848 RESID 21 (G): -1.605 ----- 1.400 -1.519 ----- -0.637 RESID 22 (G): -3.612 ----- 2.938 -1.381 ----- -0.570 RESID 23 (K): -0.461 -0.304 -0.404 0.466 -0.274 -1.031 RESID 24 (L): -1.901 0.050 4.772 -0.658 0.165 0.022 RESID 25 (V): 5.609 0.724 1.531 -2.267 0.622 0.407 RESID 26 (L): -4.370 1.125 -0.158 -2.864 3.245 0.151 RESID 27 (S): 1.616 -0.094 1.881 -0.639 0.656 2.560 RESID 28 (K): 0.489 -0.109 -5.203 0.919 -1.236 0.328 RESID 29 (E): -0.191 -0.012 -6.934 1.306 -1.393 1.039 RESID 30 (G): 1.136 ----- 1.854 -0.952 ----- 0.597 RESID 31 (A): -1.118 -0.099 -6.034 -0.458 -1.205 0.827 RESID 32 (E): -1.241 -0.039 -6.321 0.091 -0.358 -0.079 RESID 33 (Q): -1.067 0.026 -5.488 0.235 -1.350 0.181 RESID 34 (I): -2.887 0.397 -3.623 -4.097 -2.450 0.188 RESID 35 (I): 0.536 -0.093 -3.691 2.204 0.018 0.342 RESID 36 (S): -2.703 0.152 -1.576 -1.398 -0.650 -0.827 RESID 37 (E): 0.282 0.062 -6.705 0.422 0.300 0.307 RESID 38 (I): -1.873 -0.226 -3.755 0.301 -0.472 0.179 RESID 39 (Q): -1.418 0.073 -5.139 -0.461 -1.247 -0.001 RESID 40 (N): -2.797 -0.100 -3.192 -0.807 -0.367 -0.280 RESID 41 (Q): -0.789 0.135 -4.813 ----- ----- 0.323 RESID 42 (L): -0.985 0.109 -4.463 -1.565 -0.440 0.675 RESID 43 (Q): 0.642 0.005 -1.585 -0.813 ----- -0.287 RESID 44 (N): 0.191 -0.059 2.242 -0.705 -1.511 -0.344 RESID 45 (L): -0.021 -0.232 -1.306 -0.183 -1.336 0.092 DATA CS_STAT_INFO N RMS: 2.937 ppm Count: 42 Average Difference: -0.169 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 47 Average Difference: -0.009 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 3.494 ppm Count: 43 Average Difference: 0.946 +/- 3.403 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 42 Average Difference: 0.611 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 37 Average Difference: 0.567 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.891 ppm Count: 42 Average Difference: -0.295 +/- 0.850 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.524 0.068 RESID 3 (C): C 176.529 176.529 174.784 1.745 RESID 3 (C): CA 56.298 56.298 58.782 -2.484 RESID 3 (C): CB 30.126 30.126 28.671 1.455 RESID 4 (M): N 119.801 119.801 123.090 -3.289 RESID 4 (M): HA 4.649 4.649 4.307 0.342 RESID 4 (M): C 176.724 176.724 175.422 1.302 RESID 4 (M): CA 53.718 53.718 56.009 -2.291 RESID 4 (M): CB 30.967 30.967 32.504 -1.537 RESID 4 (M): H 8.313 8.313 8.449 -0.136 RESID 5 (T): N 119.094 119.094 117.494 1.600 RESID 5 (T): HA 4.502 4.502 4.625 -0.123 RESID 5 (T): C 179.123 179.123 173.460 5.663 RESID 5 (T): CA 60.577 60.577 61.296 -0.719 RESID 5 (T): CB 69.297 69.297 71.605 -2.308 RESID 5 (T): H 7.953 7.953 8.274 -0.321 RESID 6 (C): N 129.332 129.332 126.106 3.226 RESID 6 (C): HA 4.001 4.001 4.301 -0.300 RESID 6 (C): C 173.932 173.932 175.593 -1.661 RESID 6 (C): CA 60.086 60.086 60.391 -0.305 RESID 6 (C): CB 28.867 28.867 29.698 -0.831 RESID 6 (C): H 8.451 8.451 8.627 -0.176 RESID 7 (Q): N 132.081 132.081 127.399 4.682 RESID 7 (Q): HA 4.007 4.007 4.228 -0.221 RESID 7 (Q): C 176.642 176.642 175.945 0.697 RESID 7 (Q): CA 58.281 58.281 57.952 0.329 RESID 7 (Q): CB 28.777 28.777 28.757 0.020 RESID 7 (Q): H 8.860 8.860 9.017 -0.157 RESID 8 (V): N 117.533 117.533 119.969 -2.436 RESID 8 (V): HA 4.100 4.100 4.140 -0.040 RESID 8 (V): C 175.067 175.067 176.980 -1.913 RESID 8 (V): CA 63.568 63.568 63.856 -0.288 RESID 8 (V): CB 33.092 33.092 32.670 0.422 RESID 8 (V): H 9.390 9.390 7.914 1.476 RESID 9 (T): N 116.827 116.827 110.034 6.793 RESID 9 (T): HA 4.510 4.510 4.418 0.092 RESID 9 (T): C 175.205 175.205 175.610 -0.405 RESID 9 (T): CA 61.602 61.602 62.538 -0.935 RESID 9 (T): CB 72.047 72.047 71.591 0.456 RESID 9 (T): H 10.497 10.497 7.670 2.827 RESID 10 (G): N 110.246 110.246 111.687 -1.441 RESID 10 (G): C 178.935 178.935 174.155 4.780 RESID 10 (G): CA 44.813 44.813 44.943 -0.130 RESID 10 (G): H 7.867 7.867 7.714 0.153 RESID 11 (E): N 120.444 120.444 121.017 -0.573 RESID 11 (E): HA 4.164 4.164 4.526 -0.362 RESID 11 (E): C 175.565 175.565 175.481 0.084 RESID 11 (E): CA 56.511 56.511 56.260 0.251 RESID 11 (E): CB 29.980 29.980 30.998 -1.018 RESID 11 (E): H 7.637 7.637 7.742 -0.105 RESID 12 (V): N 129.456 129.456 122.616 6.840 RESID 12 (V): HA 4.329 4.329 4.392 -0.063 RESID 12 (V): C 176.375 176.375 174.498 1.877 RESID 12 (V): CA 61.331 61.331 60.892 0.439 RESID 12 (V): CB 31.598 31.598 33.474 -1.876 RESID 12 (V): H 8.970 8.970 8.233 0.737 RESID 13 (S): N 119.436 119.436 121.281 -1.845 RESID 13 (S): HA 4.398 4.398 4.751 -0.353 RESID 13 (S): C 177.582 177.582 174.565 3.017 RESID 13 (S): CA 56.666 56.666 56.546 0.120 RESID 13 (S): CB 63.589 63.589 65.437 -1.848 RESID 13 (S): H 7.566 7.566 8.110 -0.544 RESID 14 (D): N 127.829 127.829 123.344 4.485 RESID 14 (D): HA 4.594 4.594 4.446 0.148 RESID 14 (D): C 176.264 176.264 176.253 0.011 RESID 14 (D): CA 55.565 55.565 56.261 -0.696 RESID 14 (D): CB 39.739 39.739 40.954 -1.215 RESID 14 (D): H 9.173 9.173 8.721 0.452 RESID 15 (D): N 116.986 116.986 119.367 -2.381 RESID 15 (D): HA 4.693 4.693 4.918 -0.225 RESID 15 (D): C 175.633 175.633 175.017 0.616 RESID 15 (D): CA 52.905 52.905 53.579 -0.674 RESID 15 (D): CB 40.333 40.333 40.429 -0.096 RESID 15 (D): H 8.354 8.354 7.809 0.545 RESID 16 (N): N 117.769 117.769 118.233 -0.464 RESID 16 (N): HA 4.483 4.483 4.519 -0.036 RESID 16 (N): C 178.630 178.630 175.054 3.576 RESID 16 (N): CA 52.769 52.769 53.760 -0.991 RESID 16 (N): CB 37.441 37.441 39.066 -1.625 RESID 16 (N): H 7.091 7.091 7.590 -0.499 RESID 17 (L): N 120.460 120.460 120.400 0.060 RESID 17 (L): HA 4.236 4.236 4.495 -0.259 RESID 17 (L): C 176.545 176.545 176.662 -0.117 RESID 17 (L): CA 54.727 54.727 54.337 0.390 RESID 17 (L): CB 41.280 41.280 42.971 -1.691 RESID 17 (L): H 9.062 9.062 8.030 1.032 RESID 18 (K): N 122.486 122.486 120.097 2.389 RESID 18 (K): HA 4.564 4.564 4.611 -0.047 RESID 18 (K): C 176.578 176.578 175.319 1.259 RESID 18 (K): CA 55.177 55.177 55.197 -0.020 RESID 18 (K): CB 31.870 31.870 33.952 -2.082 RESID 18 (K): H 8.597 8.597 8.066 0.531 RESID 19 (L): N 126.069 126.069 122.997 3.072 RESID 19 (L): HA 4.783 4.783 4.313 0.470 RESID 19 (L): C 174.796 174.796 177.328 -2.532 RESID 19 (L): CA 52.297 52.297 54.532 -2.235 RESID 19 (L): CB 43.593 43.593 42.773 0.820 RESID 19 (L): H 9.012 9.012 8.452 0.560 RESID 20 (A): N 127.922 127.922 126.094 1.828 RESID 20 (A): HA 4.082 4.082 4.457 -0.375 RESID 20 (A): C 172.764 172.764 177.027 -4.263 RESID 20 (A): CA 51.111 51.111 51.880 -0.769 RESID 20 (A): CB 17.093 17.093 19.458 -2.365 RESID 20 (A): H 11.163 11.163 8.320 2.843 RESID 21 (G): N 106.602 106.602 107.043 -0.441 RESID 21 (G): C 176.718 176.718 175.184 1.534 RESID 21 (G): CA 44.224 44.224 45.940 -1.716 RESID 21 (G): H 9.187 9.187 9.937 -0.750 RESID 22 (G): N 105.316 105.316 109.030 -3.714 RESID 22 (G): C 178.036 178.036 175.044 2.992 RESID 22 (G): CA 43.794 43.794 45.252 -1.458 RESID 22 (G): H 7.794 7.794 8.366 -0.572 RESID 23 (K): N 118.817 118.817 119.286 -0.469 RESID 23 (K): HA 4.191 4.191 4.436 -0.245 RESID 23 (K): C 176.775 176.775 177.147 -0.372 RESID 23 (K): CA 57.439 57.439 57.248 0.191 RESID 23 (K): CB 32.834 32.834 32.915 -0.081 RESID 23 (K): H 7.463 7.463 8.553 -1.090 RESID 24 (L): N 118.858 118.858 119.405 -0.547 RESID 24 (L): HA 4.697 4.697 4.594 0.103 RESID 24 (L): C 179.906 179.906 174.770 5.136 RESID 24 (L): CA 53.358 53.358 53.992 -0.634 RESID 24 (L): CB 44.767 44.767 44.017 0.750 RESID 24 (L): H 7.638 7.638 7.487 0.151 RESID 25 (V): N 128.503 128.503 122.812 5.691 RESID 25 (V): HA 5.085 5.085 4.303 0.782 RESID 25 (V): C 177.054 177.054 175.409 1.645 RESID 25 (V): CA 59.964 59.964 62.861 -2.897 RESID 25 (V): CB 32.547 32.547 32.281 0.266 RESID 25 (V): H 8.674 8.674 8.277 0.397 RESID 26 (L): N 124.216 124.216 127.883 -3.667 RESID 26 (L): HA 5.866 5.866 4.767 1.099 RESID 26 (L): C 176.169 176.169 176.156 0.013 RESID 26 (L): CA 51.781 51.781 54.841 -3.060 RESID 26 (L): CB 48.006 48.006 44.423 3.583 RESID 26 (L): H 8.342 8.342 8.178 0.164 RESID 27 (S): N 118.745 118.745 116.455 2.290 RESID 27 (S): HA 4.633 4.633 4.790 -0.157 RESID 27 (S): C 177.424 177.424 175.425 1.999 RESID 27 (S): CA 56.792 56.792 57.132 -0.340 RESID 27 (S): CB 65.922 65.922 64.539 1.383 RESID 27 (S): H 10.755 10.755 8.225 2.530 RESID 28 (K): N 121.845 121.845 121.646 0.199 RESID 28 (K): HA 3.828 3.828 3.973 -0.145 RESID 28 (K): C 173.558 173.558 178.608 -5.050 RESID 28 (K): CA 60.491 60.491 59.659 0.832 RESID 28 (K): CB 31.153 31.153 32.427 -1.274 RESID 28 (K): H 9.036 9.036 8.717 0.319 RESID 29 (E): N 117.749 117.749 117.589 0.160 RESID 29 (E): HA 4.177 4.177 4.217 -0.040 RESID 29 (E): C 172.212 172.212 178.800 -6.588 RESID 29 (E): CA 59.456 59.456 58.920 0.536 RESID 29 (E): CB 28.289 28.289 29.291 -1.002 RESID 29 (E): H 8.806 8.806 8.865 -0.059 RESID 30 (G): N 109.376 109.376 108.761 0.615 RESID 30 (G): C 177.597 177.597 175.784 1.813 RESID 30 (G): CA 46.028 46.028 46.592 -0.564 RESID 30 (G): H 8.510 8.510 8.137 0.373 RESID 31 (A): N 123.501 123.501 124.686 -1.185 RESID 31 (A): HA 3.943 3.943 4.061 -0.118 RESID 31 (A): C 173.447 173.447 179.555 -6.108 RESID 31 (A): CA 54.600 54.600 55.038 -0.438 RESID 31 (A): CB 17.212 17.212 18.455 -1.243 RESID 31 (A): H 9.204 9.204 8.492 0.712 RESID 32 (E): N 117.096 117.096 118.025 -0.929 RESID 32 (E): HA 3.883 3.883 3.939 -0.056 RESID 32 (E): C 172.394 172.394 178.753 -6.359 RESID 32 (E): CA 59.211 59.211 58.946 0.265 RESID 32 (E): CB 28.699 28.699 29.125 -0.426 RESID 32 (E): H 8.096 8.096 8.188 -0.092 RESID 33 (Q): N 118.831 118.831 120.395 -1.564 RESID 33 (Q): HA 4.096 4.096 4.102 -0.006 RESID 33 (Q): C 172.999 172.999 178.337 -5.338 RESID 33 (Q): CA 58.953 58.953 58.132 0.821 RESID 33 (Q): CB 27.408 27.408 28.087 -0.679 RESID 33 (Q): H 7.902 7.902 7.841 0.061 RESID 34 (I): N 118.760 118.760 121.235 -2.475 RESID 34 (I): HA 4.049 4.049 3.648 0.401 RESID 34 (I): C 174.323 174.323 177.874 -3.551 RESID 34 (I): CA 61.505 61.505 65.541 -4.036 RESID 34 (I): CB 35.279 35.279 37.559 -2.280 RESID 34 (I): H 8.349 8.349 8.253 0.096 RESID 35 (I): N 120.590 120.590 120.526 0.064 RESID 35 (I): HA 3.589 3.589 3.597 -0.008 RESID 35 (I): C 174.498 174.498 178.138 -3.640 RESID 35 (I): CA 65.762 65.762 63.944 1.818 RESID 35 (I): CB 36.520 36.520 36.538 -0.018 RESID 35 (I): H 8.501 8.501 8.010 0.491 RESID 36 (S): N 113.602 113.602 116.101 -2.499 RESID 36 (S): HA 4.219 4.219 4.042 0.177 RESID 36 (S): C 175.232 175.232 176.729 -1.497 RESID 36 (S): CA 60.768 60.768 61.901 -1.133 RESID 36 (S): CB 62.253 62.253 63.043 -0.790 RESID 36 (S): H 7.378 7.378 8.113 -0.735 RESID 37 (E): N 121.675 121.675 121.452 0.223 RESID 37 (E): HA 4.107 4.107 4.025 0.082 RESID 37 (E): C 172.462 172.462 179.152 -6.690 RESID 37 (E): CA 59.621 59.621 58.967 0.654 RESID 37 (E): CB 29.774 29.774 29.250 0.524 RESID 37 (E): H 8.156 8.156 7.957 0.199 RESID 38 (I): N 119.191 119.191 121.104 -1.913 RESID 38 (I): HA 3.386 3.386 3.610 -0.224 RESID 38 (I): C 174.387 174.387 178.215 -3.828 RESID 38 (I): CA 65.954 65.954 65.596 0.358 RESID 38 (I): CB 37.421 37.421 37.857 -0.436 RESID 38 (I): H 8.839 8.839 8.644 0.195 RESID 39 (Q): N 116.519 116.519 117.638 -1.119 RESID 39 (Q): HA 3.968 3.968 3.864 0.104 RESID 39 (Q): C 173.402 173.402 178.328 -4.926 RESID 39 (Q): CA 58.640 58.640 59.288 -0.647 RESID 39 (Q): CB 27.185 27.185 28.516 -1.331 RESID 39 (Q): H 8.280 8.280 8.541 -0.261 RESID 40 (N): N 116.176 116.176 118.740 -2.564 RESID 40 (N): HA 4.481 4.481 4.403 0.078 RESID 40 (N): C 174.671 174.671 177.801 -3.130 RESID 40 (N): CA 55.454 55.454 56.352 -0.898 RESID 40 (N): CB 38.151 38.151 38.481 -0.330 RESID 40 (N): H 7.984 7.984 8.223 -0.239 RESID 41 (Q): N 118.030 118.030 119.216 -1.186 RESID 41 (Q): HA 4.200 4.200 4.028 0.172 RESID 41 (Q): C 173.354 173.354 178.322 -4.968 RESID 41 (Q): H 8.196 8.196 7.932 0.264 RESID 42 (L): N 118.337 118.337 119.183 -0.846 RESID 42 (L): HA 4.249 4.249 4.156 0.093 RESID 42 (L): C 173.258 173.258 178.239 -4.981 RESID 42 (L): CA 55.718 55.718 57.207 -1.489 RESID 42 (L): CB 41.275 41.275 42.335 -1.060 RESID 42 (L): H 8.538 8.538 7.884 0.654 RESID 43 (Q): N 117.142 117.142 116.870 0.272 RESID 43 (Q): HA 4.257 4.257 4.262 -0.005 RESID 43 (Q): C 175.786 175.786 178.004 -2.218 RESID 43 (Q): CA 56.695 56.695 58.070 -1.375 RESID 43 (Q): H 7.791 7.791 8.062 -0.271 RESID 44 (N): N 116.521 116.521 117.123 -0.602 RESID 44 (N): HA 4.733 4.733 4.785 -0.052 RESID 44 (N): C 177.180 177.180 175.859 1.321 RESID 44 (N): CA 52.800 52.800 53.872 -1.072 RESID 44 (N): CB 38.296 38.296 38.781 -0.485 RESID 44 (N): H 7.851 7.851 8.241 -0.390 RESID 45 (L): N 121.384 121.384 117.794 3.590 RESID 45 (L): HA 4.380 4.380 4.480 -0.100 RESID 45 (L): C 175.838 175.838 176.769 -0.931 RESID 45 (L): CA 54.554 54.554 55.080 -0.526 RESID 45 (L): CB 41.577 41.577 42.100 -0.523 RESID 45 (L): H 7.752 7.752 8.085 -0.333 N HA C CA CB H RESID 4 (M): -3.289 0.342 1.302 -2.291 -1.537 -0.136 RESID 5 (T): 1.600 -0.123 5.663 -0.719 -2.308 -0.321 RESID 6 (C): 3.226 -0.300 -1.661 -0.305 -0.831 -0.176 RESID 7 (Q): 4.682 -0.221 0.697 0.329 0.020 -0.157 RESID 8 (V): -2.436 -0.040 -1.913 -0.288 0.422 1.476 RESID 9 (T): 6.793 0.092 -0.405 -0.935 0.456 2.827 RESID 10 (G): -1.441 ----- 4.780 -0.130 ----- 0.153 RESID 11 (E): -0.573 -0.362 0.084 0.251 -1.018 -0.105 RESID 12 (V): 6.840 -0.063 1.877 0.439 -1.876 0.737 RESID 13 (S): -1.845 -0.353 3.017 0.120 -1.848 -0.544 RESID 14 (D): 4.485 0.148 0.011 -0.696 -1.215 0.452 RESID 15 (D): -2.381 -0.225 0.616 -0.674 -0.096 0.545 RESID 16 (N): -0.464 -0.036 3.576 -0.991 -1.625 -0.499 RESID 17 (L): 0.060 -0.259 -0.117 0.390 -1.691 1.032 RESID 18 (K): 2.389 -0.047 1.259 -0.020 -2.082 0.531 RESID 19 (L): 3.072 0.470 -2.532 -2.235 0.820 0.560 RESID 20 (A): 1.828 -0.375 -4.263 -0.769 -2.365 2.843 RESID 21 (G): -0.441 ----- 1.534 -1.716 ----- -0.750 RESID 22 (G): -3.714 ----- 2.992 -1.458 ----- -0.572 RESID 23 (K): -0.469 -0.245 -0.372 0.191 -0.081 -1.090 RESID 24 (L): -0.547 0.103 5.136 -0.634 0.750 0.151 RESID 25 (V): 5.691 0.782 1.645 -2.897 0.266 0.397 RESID 26 (L): -3.667 1.099 0.013 -3.060 3.583 0.164 RESID 27 (S): 2.290 -0.157 1.999 -0.340 1.383 2.530 RESID 28 (K): 0.199 -0.145 -5.050 0.832 -1.274 0.319 RESID 29 (E): 0.160 -0.040 -6.588 0.536 -1.002 -0.059 RESID 30 (G): 0.615 ----- 1.813 -0.564 ----- 0.373 RESID 31 (A): -1.185 -0.118 -6.108 -0.438 -1.243 0.712 RESID 32 (E): -0.929 -0.056 -6.359 0.265 -0.426 -0.092 RESID 33 (Q): -1.564 -0.006 -5.338 0.821 -0.679 0.061 RESID 34 (I): -2.475 0.401 -3.551 -4.036 -2.280 0.096 RESID 35 (I): 0.064 -0.008 -3.640 1.818 -0.018 0.491 RESID 36 (S): -2.499 0.177 -1.497 -1.133 -0.790 -0.735 RESID 37 (E): 0.223 0.082 -6.690 0.654 0.524 0.199 RESID 38 (I): -1.913 -0.224 -3.828 0.358 -0.436 0.195 RESID 39 (Q): -1.119 0.104 -4.926 -0.647 -1.331 -0.261 RESID 40 (N): -2.564 0.078 -3.130 -0.898 -0.330 -0.239 RESID 41 (Q): -1.186 0.172 -4.968 ----- ----- 0.264 RESID 42 (L): -0.846 0.093 -4.981 -1.489 -1.060 0.654 RESID 43 (Q): 0.272 -0.005 -2.218 -1.375 ----- -0.271 RESID 44 (N): -0.602 -0.052 1.321 -1.072 -0.485 -0.390 RESID 45 (L): 3.590 -0.100 -0.931 -0.526 -0.523 -0.333 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 42 Average Difference: -0.236 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 47 Average Difference: 0.013 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 3.478 ppm Count: 43 Average Difference: 0.930 +/- 3.391 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 42 Average Difference: 0.662 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 37 Average Difference: 0.561 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.886 ppm Count: 42 Average Difference: -0.263 +/- 0.857 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.553 0.039 RESID 3 (C): C 176.529 176.529 174.749 1.780 RESID 3 (C): CA 56.298 56.298 58.996 -2.698 RESID 3 (C): CB 30.126 30.126 28.827 1.299 RESID 4 (M): N 119.801 119.801 122.249 -2.448 RESID 4 (M): HA 4.649 4.649 4.338 0.311 RESID 4 (M): C 176.724 176.724 175.496 1.228 RESID 4 (M): CA 53.718 53.718 56.053 -2.335 RESID 4 (M): CB 30.967 30.967 31.833 -0.866 RESID 4 (M): H 8.313 8.313 8.445 -0.132 RESID 5 (T): N 119.094 119.094 117.737 1.357 RESID 5 (T): HA 4.502 4.502 4.674 -0.172 RESID 5 (T): C 179.123 179.123 173.625 5.498 RESID 5 (T): CA 60.577 60.577 60.254 0.323 RESID 5 (T): CB 69.297 69.297 71.353 -2.056 RESID 5 (T): H 7.953 7.953 8.212 -0.259 RESID 6 (C): N 129.332 129.332 125.410 3.922 RESID 6 (C): HA 4.001 4.001 4.343 -0.342 RESID 6 (C): C 173.932 173.932 175.775 -1.843 RESID 6 (C): CA 60.086 60.086 59.968 0.117 RESID 6 (C): CB 28.867 28.867 29.959 -1.092 RESID 6 (C): H 8.451 8.451 8.656 -0.205 RESID 7 (Q): N 132.081 132.081 127.955 4.126 RESID 7 (Q): HA 4.007 4.007 4.234 -0.227 RESID 7 (Q): C 176.642 176.642 176.004 0.638 RESID 7 (Q): CA 58.281 58.281 58.140 0.141 RESID 7 (Q): CB 28.777 28.777 28.912 -0.135 RESID 7 (Q): H 8.860 8.860 8.967 -0.107 RESID 8 (V): N 117.533 117.533 119.268 -1.735 RESID 8 (V): HA 4.100 4.100 4.074 0.026 RESID 8 (V): C 175.067 175.067 177.109 -2.042 RESID 8 (V): CA 63.568 63.568 64.108 -0.540 RESID 8 (V): CB 33.092 33.092 32.480 0.612 RESID 8 (V): H 9.390 9.390 7.906 1.484 RESID 9 (T): N 116.827 116.827 108.534 8.293 RESID 9 (T): HA 4.510 4.510 4.483 0.027 RESID 9 (T): C 175.205 175.205 175.511 -0.306 RESID 9 (T): CA 61.602 61.602 62.123 -0.521 RESID 9 (T): CB 72.047 72.047 71.235 0.812 RESID 9 (T): H 10.497 10.497 7.673 2.824 RESID 10 (G): N 110.246 110.246 111.459 -1.213 RESID 10 (G): C 178.935 178.935 174.265 4.670 RESID 10 (G): CA 44.813 44.813 44.994 -0.181 RESID 10 (G): H 7.867 7.867 7.845 0.022 RESID 11 (E): N 120.444 120.444 121.138 -0.694 RESID 11 (E): HA 4.164 4.164 4.479 -0.315 RESID 11 (E): C 175.565 175.565 175.363 0.202 RESID 11 (E): CA 56.511 56.511 55.991 0.520 RESID 11 (E): CB 29.980 29.980 31.215 -1.235 RESID 11 (E): H 7.637 7.637 7.781 -0.144 RESID 12 (V): N 129.456 129.456 122.711 6.745 RESID 12 (V): HA 4.329 4.329 4.368 -0.039 RESID 12 (V): C 176.375 176.375 175.087 1.288 RESID 12 (V): CA 61.331 61.331 61.360 -0.029 RESID 12 (V): CB 31.598 31.598 33.480 -1.882 RESID 12 (V): H 8.970 8.970 8.159 0.811 RESID 13 (S): N 119.436 119.436 122.465 -3.029 RESID 13 (S): HA 4.398 4.398 4.670 -0.272 RESID 13 (S): C 177.582 177.582 175.173 2.409 RESID 13 (S): CA 56.666 56.666 56.756 -0.090 RESID 13 (S): CB 63.589 63.589 64.856 -1.267 RESID 13 (S): H 7.566 7.566 8.444 -0.878 RESID 14 (D): N 127.829 127.829 125.657 2.172 RESID 14 (D): HA 4.594 4.594 4.503 0.091 RESID 14 (D): C 176.264 176.264 176.599 -0.335 RESID 14 (D): CA 55.565 55.565 55.931 -0.366 RESID 14 (D): CB 39.739 39.739 40.249 -0.510 RESID 14 (D): H 9.173 9.173 8.966 0.207 RESID 15 (D): N 116.986 116.986 118.777 -1.791 RESID 15 (D): HA 4.693 4.693 4.758 -0.065 RESID 15 (D): C 175.633 175.633 175.494 0.139 RESID 15 (D): CA 52.905 52.905 54.519 -1.614 RESID 15 (D): CB 40.333 40.333 41.874 -1.541 RESID 15 (D): H 8.354 8.354 7.902 0.452 RESID 16 (N): N 117.769 117.769 117.471 0.298 RESID 16 (N): HA 4.483 4.483 4.256 0.227 RESID 16 (N): C 178.630 178.630 174.653 3.977 RESID 16 (N): CA 52.769 52.769 53.403 -0.634 RESID 16 (N): CB 37.441 37.441 37.461 -0.020 RESID 16 (N): H 7.091 7.091 7.709 -0.618 RESID 17 (L): N 120.460 120.460 121.957 -1.497 RESID 17 (L): HA 4.236 4.236 4.106 0.130 RESID 17 (L): C 176.545 176.545 177.569 -1.024 RESID 17 (L): CA 54.727 54.727 55.701 -0.974 RESID 17 (L): CB 41.280 41.280 42.536 -1.256 RESID 17 (L): H 9.062 9.062 8.139 0.923 RESID 18 (K): N 122.486 122.486 120.408 2.078 RESID 18 (K): HA 4.564 4.564 4.597 -0.033 RESID 18 (K): C 176.578 176.578 175.339 1.239 RESID 18 (K): CA 55.177 55.177 55.071 0.106 RESID 18 (K): CB 31.870 31.870 33.924 -2.054 RESID 18 (K): H 8.597 8.597 8.010 0.587 RESID 19 (L): N 126.069 126.069 122.976 3.093 RESID 19 (L): HA 4.783 4.783 4.340 0.443 RESID 19 (L): C 174.796 174.796 177.302 -2.506 RESID 19 (L): CA 52.297 52.297 54.527 -2.230 RESID 19 (L): CB 43.593 43.593 42.799 0.794 RESID 19 (L): H 9.012 9.012 8.455 0.557 RESID 20 (A): N 127.922 127.922 125.696 2.226 RESID 20 (A): HA 4.082 4.082 4.443 -0.361 RESID 20 (A): C 172.764 172.764 177.039 -4.275 RESID 20 (A): CA 51.111 51.111 51.932 -0.821 RESID 20 (A): CB 17.093 17.093 19.418 -2.325 RESID 20 (A): H 11.163 11.163 8.311 2.852 RESID 21 (G): N 106.602 106.602 107.344 -0.742 RESID 21 (G): C 176.718 176.718 175.230 1.488 RESID 21 (G): CA 44.224 44.224 45.889 -1.665 RESID 21 (G): H 9.187 9.187 9.901 -0.714 RESID 22 (G): N 105.316 105.316 109.003 -3.687 RESID 22 (G): C 178.036 178.036 175.079 2.957 RESID 22 (G): CA 43.794 43.794 45.265 -1.471 RESID 22 (G): H 7.794 7.794 8.376 -0.582 RESID 23 (K): N 118.817 118.817 119.251 -0.434 RESID 23 (K): HA 4.191 4.191 4.452 -0.261 RESID 23 (K): C 176.775 176.775 177.155 -0.380 RESID 23 (K): CA 57.439 57.439 57.258 0.181 RESID 23 (K): CB 32.834 32.834 32.915 -0.081 RESID 23 (K): H 7.463 7.463 8.549 -1.086 RESID 24 (L): N 118.858 118.858 119.527 -0.669 RESID 24 (L): HA 4.697 4.697 4.588 0.109 RESID 24 (L): C 179.906 179.906 174.710 5.196 RESID 24 (L): CA 53.358 53.358 54.020 -0.662 RESID 24 (L): CB 44.767 44.767 43.980 0.787 RESID 24 (L): H 7.638 7.638 7.503 0.135 RESID 25 (V): N 128.503 128.503 123.013 5.490 RESID 25 (V): HA 5.085 5.085 4.307 0.778 RESID 25 (V): C 177.054 177.054 175.435 1.619 RESID 25 (V): CA 59.964 59.964 62.818 -2.854 RESID 25 (V): CB 32.547 32.547 32.302 0.245 RESID 25 (V): H 8.674 8.674 8.273 0.401 RESID 26 (L): N 124.216 124.216 127.780 -3.564 RESID 26 (L): HA 5.866 5.866 4.790 1.076 RESID 26 (L): C 176.169 176.169 176.115 0.054 RESID 26 (L): CA 51.781 51.781 54.723 -2.942 RESID 26 (L): CB 48.006 48.006 44.389 3.617 RESID 26 (L): H 8.342 8.342 8.096 0.246 RESID 27 (S): N 118.745 118.745 117.328 1.417 RESID 27 (S): HA 4.633 4.633 4.677 -0.044 RESID 27 (S): C 177.424 177.424 175.541 1.883 RESID 27 (S): CA 56.792 56.792 57.486 -0.694 RESID 27 (S): CB 65.922 65.922 65.276 0.646 RESID 27 (S): H 10.755 10.755 8.227 2.528 RESID 28 (K): N 121.845 121.845 121.156 0.689 RESID 28 (K): HA 3.828 3.828 3.942 -0.114 RESID 28 (K): C 173.558 173.558 178.944 -5.386 RESID 28 (K): CA 60.491 60.491 59.701 0.790 RESID 28 (K): CB 31.153 31.153 32.416 -1.263 RESID 28 (K): H 9.036 9.036 8.743 0.293 RESID 29 (E): N 117.749 117.749 118.195 -0.446 RESID 29 (E): HA 4.177 4.177 4.219 -0.042 RESID 29 (E): C 172.212 172.212 179.105 -6.893 RESID 29 (E): CA 59.456 59.456 58.314 1.142 RESID 29 (E): CB 28.289 28.289 29.664 -1.375 RESID 29 (E): H 8.806 8.806 7.811 0.995 RESID 30 (G): N 109.376 109.376 108.189 1.187 RESID 30 (G): C 177.597 177.597 175.746 1.851 RESID 30 (G): CA 46.028 46.028 46.973 -0.945 RESID 30 (G): H 8.510 8.510 8.061 0.449 RESID 31 (A): N 123.501 123.501 124.661 -1.160 RESID 31 (A): HA 3.943 3.943 4.033 -0.090 RESID 31 (A): C 173.447 173.447 179.467 -6.020 RESID 31 (A): CA 54.600 54.600 55.093 -0.493 RESID 31 (A): CB 17.212 17.212 18.402 -1.190 RESID 31 (A): H 9.204 9.204 8.492 0.712 RESID 32 (E): N 117.096 117.096 118.145 -1.049 RESID 32 (E): HA 3.883 3.883 3.935 -0.052 RESID 32 (E): C 172.394 172.394 178.787 -6.393 RESID 32 (E): CA 59.211 59.211 59.005 0.206 RESID 32 (E): CB 28.699 28.699 29.161 -0.462 RESID 32 (E): H 8.096 8.096 8.147 -0.051 RESID 33 (Q): N 118.831 118.831 120.012 -1.181 RESID 33 (Q): HA 4.096 4.096 4.107 -0.011 RESID 33 (Q): C 172.999 172.999 178.431 -5.432 RESID 33 (Q): CA 58.953 58.953 58.364 0.590 RESID 33 (Q): CB 27.408 27.408 28.225 -0.817 RESID 33 (Q): H 7.902 7.902 7.816 0.086 RESID 34 (I): N 118.760 118.760 121.296 -2.536 RESID 34 (I): HA 4.049 4.049 3.646 0.403 RESID 34 (I): C 174.323 174.323 177.966 -3.643 RESID 34 (I): CA 61.505 61.505 65.673 -4.168 RESID 34 (I): CB 35.279 35.279 37.660 -2.381 RESID 34 (I): H 8.349 8.349 8.166 0.183 RESID 35 (I): N 120.590 120.590 120.051 0.539 RESID 35 (I): HA 3.589 3.589 3.663 -0.074 RESID 35 (I): C 174.498 174.498 178.168 -3.670 RESID 35 (I): CA 65.762 65.762 63.718 2.044 RESID 35 (I): CB 36.520 36.520 36.563 -0.043 RESID 35 (I): H 8.501 8.501 8.112 0.389 RESID 36 (S): N 113.602 113.602 116.743 -3.141 RESID 36 (S): HA 4.219 4.219 4.022 0.197 RESID 36 (S): C 175.232 175.232 176.628 -1.396 RESID 36 (S): CA 60.768 60.768 62.033 -1.265 RESID 36 (S): CB 62.253 62.253 63.077 -0.824 RESID 36 (S): H 7.378 7.378 8.260 -0.882 RESID 37 (E): N 121.675 121.675 121.339 0.336 RESID 37 (E): HA 4.107 4.107 4.049 0.058 RESID 37 (E): C 172.462 172.462 179.156 -6.694 RESID 37 (E): CA 59.621 59.621 58.878 0.743 RESID 37 (E): CB 29.774 29.774 29.251 0.523 RESID 37 (E): H 8.156 8.156 7.896 0.260 RESID 38 (I): N 119.191 119.191 121.001 -1.810 RESID 38 (I): HA 3.386 3.386 3.609 -0.223 RESID 38 (I): C 174.387 174.387 178.190 -3.803 RESID 38 (I): CA 65.954 65.954 65.569 0.385 RESID 38 (I): CB 37.421 37.421 37.775 -0.354 RESID 38 (I): H 8.839 8.839 8.601 0.238 RESID 39 (Q): N 116.519 116.519 117.971 -1.452 RESID 39 (Q): HA 3.968 3.968 3.889 0.079 RESID 39 (Q): C 173.402 173.402 178.482 -5.080 RESID 39 (Q): CA 58.640 58.640 59.115 -0.475 RESID 39 (Q): CB 27.185 27.185 28.405 -1.220 RESID 39 (Q): H 8.280 8.280 8.365 -0.085 RESID 40 (N): N 116.176 116.176 118.580 -2.404 RESID 40 (N): HA 4.481 4.481 4.375 0.106 RESID 40 (N): C 174.671 174.671 177.756 -3.085 RESID 40 (N): CA 55.454 55.454 56.378 -0.924 RESID 40 (N): CB 38.151 38.151 38.339 -0.188 RESID 40 (N): H 7.984 7.984 8.131 -0.147 RESID 41 (Q): N 118.030 118.030 119.316 -1.286 RESID 41 (Q): HA 4.200 4.200 4.082 0.118 RESID 41 (Q): C 173.354 173.354 177.860 -4.506 RESID 41 (Q): H 8.196 8.196 7.819 0.377 RESID 42 (L): N 118.337 118.337 118.657 -0.320 RESID 42 (L): HA 4.249 4.249 4.144 0.105 RESID 42 (L): C 173.258 173.258 178.095 -4.837 RESID 42 (L): CA 55.718 55.718 56.790 -1.072 RESID 42 (L): CB 41.275 41.275 42.352 -1.077 RESID 42 (L): H 8.538 8.538 7.799 0.739 RESID 43 (Q): N 117.142 117.142 115.661 1.481 RESID 43 (Q): HA 4.257 4.257 4.213 0.044 RESID 43 (Q): C 175.786 175.786 176.175 -0.389 RESID 43 (Q): CA 56.695 56.695 56.969 -0.274 RESID 43 (Q): H 7.791 7.791 7.890 -0.099 RESID 44 (N): N 116.521 116.521 117.057 -0.536 RESID 44 (N): HA 4.733 4.733 4.433 0.300 RESID 44 (N): C 177.180 177.180 175.317 1.863 RESID 44 (N): CA 52.800 52.800 53.902 -1.102 RESID 44 (N): CB 38.296 38.296 37.676 0.620 RESID 44 (N): H 7.851 7.851 8.263 -0.412 RESID 45 (L): N 121.384 121.384 119.734 1.650 RESID 45 (L): HA 4.380 4.380 4.181 0.199 RESID 45 (L): C 175.838 175.838 177.242 -1.404 RESID 45 (L): CA 54.554 54.554 57.346 -2.792 RESID 45 (L): CB 41.577 41.577 42.864 -1.288 RESID 45 (L): H 7.752 7.752 8.053 -0.301 N HA C CA CB H RESID 4 (M): -2.448 0.311 1.228 -2.335 -0.866 -0.132 RESID 5 (T): 1.357 -0.172 5.498 0.323 -2.056 -0.259 RESID 6 (C): 3.922 -0.342 -1.843 0.117 -1.092 -0.205 RESID 7 (Q): 4.126 -0.227 0.638 0.141 -0.135 -0.107 RESID 8 (V): -1.735 0.026 -2.042 -0.540 0.612 1.484 RESID 9 (T): 8.293 0.027 -0.306 -0.521 0.812 2.824 RESID 10 (G): -1.213 ----- 4.670 -0.181 ----- 0.022 RESID 11 (E): -0.694 -0.315 0.202 0.520 -1.235 -0.144 RESID 12 (V): 6.745 -0.039 1.288 -0.029 -1.882 0.811 RESID 13 (S): -3.029 -0.272 2.409 -0.090 -1.267 -0.878 RESID 14 (D): 2.172 0.091 -0.335 -0.366 -0.510 0.207 RESID 15 (D): -1.791 -0.065 0.139 -1.614 -1.541 0.452 RESID 16 (N): 0.298 0.227 3.977 -0.634 -0.020 -0.618 RESID 17 (L): -1.497 0.130 -1.024 -0.974 -1.256 0.923 RESID 18 (K): 2.078 -0.033 1.239 0.106 -2.054 0.587 RESID 19 (L): 3.093 0.443 -2.506 -2.230 0.794 0.557 RESID 20 (A): 2.226 -0.361 -4.275 -0.821 -2.325 2.852 RESID 21 (G): -0.742 ----- 1.488 -1.665 ----- -0.714 RESID 22 (G): -3.687 ----- 2.957 -1.471 ----- -0.582 RESID 23 (K): -0.434 -0.261 -0.380 0.181 -0.081 -1.086 RESID 24 (L): -0.669 0.109 5.196 -0.662 0.787 0.135 RESID 25 (V): 5.490 0.778 1.619 -2.854 0.245 0.401 RESID 26 (L): -3.564 1.076 0.054 -2.942 3.617 0.246 RESID 27 (S): 1.417 -0.044 1.883 -0.694 0.646 2.528 RESID 28 (K): 0.689 -0.114 -5.386 0.790 -1.263 0.293 RESID 29 (E): -0.446 -0.042 -6.893 1.142 -1.375 0.995 RESID 30 (G): 1.187 ----- 1.851 -0.945 ----- 0.449 RESID 31 (A): -1.160 -0.090 -6.020 -0.493 -1.190 0.712 RESID 32 (E): -1.049 -0.052 -6.393 0.206 -0.462 -0.051 RESID 33 (Q): -1.181 -0.011 -5.432 0.590 -0.817 0.086 RESID 34 (I): -2.536 0.403 -3.643 -4.168 -2.381 0.183 RESID 35 (I): 0.539 -0.074 -3.670 2.044 -0.043 0.389 RESID 36 (S): -3.141 0.197 -1.396 -1.265 -0.824 -0.882 RESID 37 (E): 0.336 0.058 -6.694 0.743 0.523 0.260 RESID 38 (I): -1.810 -0.223 -3.803 0.385 -0.354 0.238 RESID 39 (Q): -1.452 0.079 -5.080 -0.475 -1.220 -0.085 RESID 40 (N): -2.404 0.106 -3.085 -0.924 -0.188 -0.147 RESID 41 (Q): -1.286 0.118 -4.506 ----- ----- 0.377 RESID 42 (L): -0.320 0.105 -4.837 -1.072 -1.077 0.739 RESID 43 (Q): 1.481 0.044 -0.389 -0.274 ----- -0.099 RESID 44 (N): -0.536 0.300 1.863 -1.102 0.620 -0.412 RESID 45 (L): 1.650 0.199 -1.404 -2.792 -1.288 -0.301 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 42 Average Difference: -0.197 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 47 Average Difference: -0.024 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 3.473 ppm Count: 43 Average Difference: 0.962 +/- 3.377 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 42 Average Difference: 0.703 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 37 Average Difference: 0.509 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.907 ppm Count: 42 Average Difference: -0.287 +/- 0.871 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.583 0.009 RESID 3 (C): C 176.529 176.529 174.074 2.455 RESID 3 (C): CA 56.298 56.298 58.371 -2.073 RESID 3 (C): CB 30.126 30.126 28.781 1.345 RESID 4 (M): N 119.801 119.801 122.074 -2.273 RESID 4 (M): HA 4.649 4.649 4.683 -0.034 RESID 4 (M): C 176.724 176.724 175.520 1.204 RESID 4 (M): CA 53.718 53.718 55.322 -1.604 RESID 4 (M): CB 30.967 30.967 33.380 -2.413 RESID 4 (M): H 8.313 8.313 8.393 -0.080 RESID 5 (T): N 119.094 119.094 118.496 0.598 RESID 5 (T): HA 4.502 4.502 4.510 -0.008 RESID 5 (T): C 179.123 179.123 173.133 5.990 RESID 5 (T): CA 60.577 60.577 61.205 -0.628 RESID 5 (T): CB 69.297 69.297 70.644 -1.347 RESID 5 (T): H 7.953 7.953 8.503 -0.550 RESID 6 (C): N 129.332 129.332 125.959 3.373 RESID 6 (C): HA 4.001 4.001 4.328 -0.327 RESID 6 (C): C 173.932 173.932 175.690 -1.758 RESID 6 (C): CA 60.086 60.086 60.125 -0.039 RESID 6 (C): CB 28.867 28.867 29.848 -0.980 RESID 6 (C): H 8.451 8.451 8.656 -0.205 RESID 7 (Q): N 132.081 132.081 128.168 3.913 RESID 7 (Q): HA 4.007 4.007 4.222 -0.215 RESID 7 (Q): C 176.642 176.642 175.848 0.794 RESID 7 (Q): CA 58.281 58.281 58.208 0.073 RESID 7 (Q): CB 28.777 28.777 28.814 -0.037 RESID 7 (Q): H 8.860 8.860 8.980 -0.120 RESID 8 (V): N 117.533 117.533 119.127 -1.594 RESID 8 (V): HA 4.100 4.100 4.106 -0.006 RESID 8 (V): C 175.067 175.067 177.007 -1.940 RESID 8 (V): CA 63.568 63.568 63.883 -0.315 RESID 8 (V): CB 33.092 33.092 32.490 0.601 RESID 8 (V): H 9.390 9.390 7.945 1.445 RESID 9 (T): N 116.827 116.827 108.616 8.211 RESID 9 (T): HA 4.510 4.510 4.490 0.020 RESID 9 (T): C 175.205 175.205 175.507 -0.302 RESID 9 (T): CA 61.602 61.602 62.115 -0.513 RESID 9 (T): CB 72.047 72.047 71.151 0.896 RESID 9 (T): H 10.497 10.497 7.677 2.820 RESID 10 (G): N 110.246 110.246 111.456 -1.210 RESID 10 (G): C 178.935 178.935 174.199 4.736 RESID 10 (G): CA 44.813 44.813 44.917 -0.104 RESID 10 (G): H 7.867 7.867 7.862 0.005 RESID 11 (E): N 120.444 120.444 120.893 -0.449 RESID 11 (E): HA 4.164 4.164 4.546 -0.382 RESID 11 (E): C 175.565 175.565 175.468 0.097 RESID 11 (E): CA 56.511 56.511 56.161 0.350 RESID 11 (E): CB 29.980 29.980 31.111 -1.131 RESID 11 (E): H 7.637 7.637 7.754 -0.117 RESID 12 (V): N 129.456 129.456 122.118 7.338 RESID 12 (V): HA 4.329 4.329 4.389 -0.060 RESID 12 (V): C 176.375 176.375 174.806 1.569 RESID 12 (V): CA 61.331 61.331 61.121 0.210 RESID 12 (V): CB 31.598 31.598 33.553 -1.955 RESID 12 (V): H 8.970 8.970 8.314 0.656 RESID 13 (S): N 119.436 119.436 121.939 -2.503 RESID 13 (S): HA 4.398 4.398 4.683 -0.285 RESID 13 (S): C 177.582 177.582 174.160 3.422 RESID 13 (S): CA 56.666 56.666 57.173 -0.507 RESID 13 (S): CB 63.589 63.589 64.898 -1.309 RESID 13 (S): H 7.566 7.566 8.048 -0.482 RESID 14 (D): N 127.829 127.829 125.161 2.668 RESID 14 (D): HA 4.594 4.594 4.468 0.126 RESID 14 (D): C 176.264 176.264 176.378 -0.114 RESID 14 (D): CA 55.565 55.565 56.045 -0.480 RESID 14 (D): CB 39.739 39.739 41.082 -1.343 RESID 14 (D): H 9.173 9.173 8.753 0.420 RESID 15 (D): N 116.986 116.986 117.344 -0.358 RESID 15 (D): HA 4.693 4.693 4.597 0.096 RESID 15 (D): C 175.633 175.633 175.768 -0.135 RESID 15 (D): CA 52.905 52.905 54.702 -1.797 RESID 15 (D): CB 40.333 40.333 41.036 -0.703 RESID 15 (D): H 8.354 8.354 7.625 0.729 RESID 16 (N): N 117.769 117.769 117.614 0.155 RESID 16 (N): HA 4.483 4.483 4.363 0.120 RESID 16 (N): C 178.630 178.630 175.145 3.485 RESID 16 (N): CA 52.769 52.769 54.010 -1.241 RESID 16 (N): CB 37.441 37.441 37.499 -0.058 RESID 16 (N): H 7.091 7.091 7.829 -0.738 RESID 17 (L): N 120.460 120.460 121.266 -0.806 RESID 17 (L): HA 4.236 4.236 4.189 0.047 RESID 17 (L): C 176.545 176.545 176.867 -0.322 RESID 17 (L): CA 54.727 54.727 55.738 -1.011 RESID 17 (L): CB 41.280 41.280 42.680 -1.400 RESID 17 (L): H 9.062 9.062 8.012 1.050 RESID 18 (K): N 122.486 122.486 120.371 2.115 RESID 18 (K): HA 4.564 4.564 4.588 -0.024 RESID 18 (K): C 176.578 176.578 175.320 1.258 RESID 18 (K): CA 55.177 55.177 55.085 0.092 RESID 18 (K): CB 31.870 31.870 34.033 -2.163 RESID 18 (K): H 8.597 8.597 7.995 0.602 RESID 19 (L): N 126.069 126.069 122.853 3.216 RESID 19 (L): HA 4.783 4.783 4.300 0.483 RESID 19 (L): C 174.796 174.796 177.005 -2.209 RESID 19 (L): CA 52.297 52.297 54.559 -2.262 RESID 19 (L): CB 43.593 43.593 42.793 0.800 RESID 19 (L): H 9.012 9.012 8.414 0.598 RESID 20 (A): N 127.922 127.922 124.078 3.844 RESID 20 (A): HA 4.082 4.082 4.390 -0.308 RESID 20 (A): C 172.764 172.764 177.699 -4.935 RESID 20 (A): CA 51.111 51.111 52.218 -1.107 RESID 20 (A): CB 17.093 17.093 19.321 -2.228 RESID 20 (A): H 11.163 11.163 8.276 2.887 RESID 21 (G): N 106.602 106.602 110.346 -3.744 RESID 21 (G): C 176.718 176.718 175.042 1.676 RESID 21 (G): CA 44.224 44.224 45.023 -0.799 RESID 21 (G): H 9.187 9.187 8.755 0.432 RESID 22 (G): N 105.316 105.316 108.143 -2.827 RESID 22 (G): C 178.036 178.036 175.243 2.793 RESID 22 (G): CA 43.794 43.794 45.317 -1.523 RESID 22 (G): H 7.794 7.794 8.404 -0.610 RESID 23 (K): N 118.817 118.817 118.893 -0.076 RESID 23 (K): HA 4.191 4.191 4.458 -0.267 RESID 23 (K): C 176.775 176.775 177.153 -0.378 RESID 23 (K): CA 57.439 57.439 57.220 0.219 RESID 23 (K): CB 32.834 32.834 32.936 -0.102 RESID 23 (K): H 7.463 7.463 8.513 -1.050 RESID 24 (L): N 118.858 118.858 119.833 -0.975 RESID 24 (L): HA 4.697 4.697 4.621 0.076 RESID 24 (L): C 179.906 179.906 174.834 5.072 RESID 24 (L): CA 53.358 53.358 53.959 -0.601 RESID 24 (L): CB 44.767 44.767 44.087 0.680 RESID 24 (L): H 7.638 7.638 7.516 0.122 RESID 25 (V): N 128.503 128.503 123.213 5.290 RESID 25 (V): HA 5.085 5.085 4.313 0.772 RESID 25 (V): C 177.054 177.054 175.393 1.661 RESID 25 (V): CA 59.964 59.964 62.789 -2.825 RESID 25 (V): CB 32.547 32.547 32.318 0.229 RESID 25 (V): H 8.674 8.674 8.301 0.373 RESID 26 (L): N 124.216 124.216 127.921 -3.705 RESID 26 (L): HA 5.866 5.866 4.787 1.079 RESID 26 (L): C 176.169 176.169 176.041 0.128 RESID 26 (L): CA 51.781 51.781 54.749 -2.968 RESID 26 (L): CB 48.006 48.006 44.484 3.522 RESID 26 (L): H 8.342 8.342 8.113 0.229 RESID 27 (S): N 118.745 118.745 117.510 1.235 RESID 27 (S): HA 4.633 4.633 4.738 -0.105 RESID 27 (S): C 177.424 177.424 175.702 1.722 RESID 27 (S): CA 56.792 56.792 57.408 -0.616 RESID 27 (S): CB 65.922 65.922 65.143 0.779 RESID 27 (S): H 10.755 10.755 8.354 2.401 RESID 28 (K): N 121.845 121.845 120.181 1.664 RESID 28 (K): HA 3.828 3.828 3.942 -0.114 RESID 28 (K): C 173.558 173.558 178.955 -5.397 RESID 28 (K): CA 60.491 60.491 59.311 1.180 RESID 28 (K): CB 31.153 31.153 32.089 -0.936 RESID 28 (K): H 9.036 9.036 8.772 0.264 RESID 29 (E): N 117.749 117.749 120.366 -2.617 RESID 29 (E): HA 4.177 4.177 4.180 -0.003 RESID 29 (E): C 172.212 172.212 179.329 -7.117 RESID 29 (E): CA 59.456 59.456 58.217 1.239 RESID 29 (E): CB 28.289 28.289 29.555 -1.266 RESID 29 (E): H 8.806 8.806 7.919 0.887 RESID 30 (G): N 109.376 109.376 108.005 1.371 RESID 30 (G): C 177.597 177.597 175.737 1.860 RESID 30 (G): CA 46.028 46.028 46.918 -0.890 RESID 30 (G): H 8.510 8.510 8.040 0.470 RESID 31 (A): N 123.501 123.501 124.698 -1.197 RESID 31 (A): HA 3.943 3.943 4.033 -0.090 RESID 31 (A): C 173.447 173.447 179.518 -6.071 RESID 31 (A): CA 54.600 54.600 55.097 -0.497 RESID 31 (A): CB 17.212 17.212 18.403 -1.191 RESID 31 (A): H 9.204 9.204 8.502 0.702 RESID 32 (E): N 117.096 117.096 118.088 -0.992 RESID 32 (E): HA 3.883 3.883 3.938 -0.055 RESID 32 (E): C 172.394 172.394 178.783 -6.389 RESID 32 (E): CA 59.211 59.211 58.994 0.217 RESID 32 (E): CB 28.699 28.699 29.169 -0.470 RESID 32 (E): H 8.096 8.096 8.238 -0.142 RESID 33 (Q): N 118.831 118.831 120.122 -1.291 RESID 33 (Q): HA 4.096 4.096 4.103 -0.007 RESID 33 (Q): C 172.999 172.999 178.439 -5.440 RESID 33 (Q): CA 58.953 58.953 58.420 0.533 RESID 33 (Q): CB 27.408 27.408 28.243 -0.835 RESID 33 (Q): H 7.902 7.902 7.803 0.099 RESID 34 (I): N 118.760 118.760 121.201 -2.441 RESID 34 (I): HA 4.049 4.049 3.652 0.397 RESID 34 (I): C 174.323 174.323 177.993 -3.670 RESID 34 (I): CA 61.505 61.505 65.637 -4.132 RESID 34 (I): CB 35.279 35.279 37.638 -2.359 RESID 34 (I): H 8.349 8.349 8.152 0.197 RESID 35 (I): N 120.590 120.590 120.186 0.404 RESID 35 (I): HA 3.589 3.589 3.648 -0.059 RESID 35 (I): C 174.498 174.498 178.118 -3.620 RESID 35 (I): CA 65.762 65.762 63.855 1.907 RESID 35 (I): CB 36.520 36.520 36.580 -0.060 RESID 35 (I): H 8.501 8.501 8.126 0.375 RESID 36 (S): N 113.602 113.602 116.555 -2.953 RESID 36 (S): HA 4.219 4.219 4.025 0.194 RESID 36 (S): C 175.232 175.232 176.609 -1.377 RESID 36 (S): CA 60.768 60.768 62.035 -1.268 RESID 36 (S): CB 62.253 62.253 63.000 -0.747 RESID 36 (S): H 7.378 7.378 8.237 -0.859 RESID 37 (E): N 121.675 121.675 121.289 0.386 RESID 37 (E): HA 4.107 4.107 4.036 0.071 RESID 37 (E): C 172.462 172.462 179.145 -6.683 RESID 37 (E): CA 59.621 59.621 58.907 0.714 RESID 37 (E): CB 29.774 29.774 29.233 0.541 RESID 37 (E): H 8.156 8.156 7.903 0.253 RESID 38 (I): N 119.191 119.191 121.201 -2.010 RESID 38 (I): HA 3.386 3.386 3.613 -0.227 RESID 38 (I): C 174.387 174.387 178.237 -3.850 RESID 38 (I): CA 65.954 65.954 65.600 0.354 RESID 38 (I): CB 37.421 37.421 37.843 -0.422 RESID 38 (I): H 8.839 8.839 8.607 0.232 RESID 39 (Q): N 116.519 116.519 117.681 -1.162 RESID 39 (Q): HA 3.968 3.968 3.926 0.042 RESID 39 (Q): C 173.402 173.402 178.570 -5.168 RESID 39 (Q): CA 58.640 58.640 59.203 -0.563 RESID 39 (Q): CB 27.185 27.185 28.402 -1.217 RESID 39 (Q): H 8.280 8.280 8.469 -0.189 RESID 40 (N): N 116.176 116.176 118.578 -2.402 RESID 40 (N): HA 4.481 4.481 4.416 0.065 RESID 40 (N): C 174.671 174.671 177.781 -3.110 RESID 40 (N): CA 55.454 55.454 56.475 -1.021 RESID 40 (N): CB 38.151 38.151 38.578 -0.427 RESID 40 (N): H 7.984 7.984 8.200 -0.216 RESID 41 (Q): N 118.030 118.030 119.069 -1.039 RESID 41 (Q): HA 4.200 4.200 4.127 0.073 RESID 41 (Q): C 173.354 173.354 178.398 -5.044 RESID 41 (Q): H 8.196 8.196 8.049 0.147 RESID 42 (L): N 118.337 118.337 120.714 -2.377 RESID 42 (L): HA 4.249 4.249 4.112 0.137 RESID 42 (L): C 173.258 173.258 178.263 -5.005 RESID 42 (L): CA 55.718 55.718 57.481 -1.763 RESID 42 (L): CB 41.275 41.275 42.330 -1.054 RESID 42 (L): H 8.538 8.538 8.032 0.506 RESID 43 (Q): N 117.142 117.142 117.809 -0.667 RESID 43 (Q): HA 4.257 4.257 4.090 0.167 RESID 43 (Q): C 175.786 175.786 177.818 -2.032 RESID 43 (Q): CA 56.695 56.695 58.751 -2.056 RESID 43 (Q): H 7.791 7.791 8.377 -0.586 RESID 44 (N): N 116.521 116.521 116.940 -0.419 RESID 44 (N): HA 4.733 4.733 4.575 0.158 RESID 44 (N): C 177.180 177.180 176.778 0.402 RESID 44 (N): CA 52.800 52.800 54.943 -2.143 RESID 44 (N): CB 38.296 38.296 39.042 -0.746 RESID 44 (N): H 7.851 7.851 7.902 -0.051 RESID 45 (L): N 121.384 121.384 121.303 0.081 RESID 45 (L): HA 4.380 4.380 4.358 0.022 RESID 45 (L): C 175.838 175.838 176.148 -0.310 RESID 45 (L): CA 54.554 54.554 54.661 -0.107 RESID 45 (L): CB 41.577 41.577 40.050 1.527 RESID 45 (L): H 7.752 7.752 8.130 -0.378 N HA C CA CB H RESID 4 (M): -2.273 -0.034 1.204 -1.604 -2.413 -0.080 RESID 5 (T): 0.598 -0.008 5.990 -0.628 -1.347 -0.550 RESID 6 (C): 3.373 -0.327 -1.758 -0.039 -0.980 -0.205 RESID 7 (Q): 3.913 -0.215 0.794 0.073 -0.037 -0.120 RESID 8 (V): -1.594 -0.006 -1.940 -0.315 0.601 1.445 RESID 9 (T): 8.211 0.020 -0.302 -0.513 0.896 2.820 RESID 10 (G): -1.210 ----- 4.736 -0.104 ----- 0.005 RESID 11 (E): -0.449 -0.382 0.097 0.350 -1.131 -0.117 RESID 12 (V): 7.338 -0.060 1.569 0.210 -1.955 0.656 RESID 13 (S): -2.503 -0.285 3.422 -0.507 -1.309 -0.482 RESID 14 (D): 2.668 0.126 -0.114 -0.480 -1.343 0.420 RESID 15 (D): -0.358 0.096 -0.135 -1.797 -0.703 0.729 RESID 16 (N): 0.155 0.120 3.485 -1.241 -0.058 -0.738 RESID 17 (L): -0.806 0.047 -0.322 -1.011 -1.400 1.050 RESID 18 (K): 2.115 -0.024 1.258 0.092 -2.163 0.602 RESID 19 (L): 3.216 0.483 -2.209 -2.262 0.800 0.598 RESID 20 (A): 3.844 -0.308 -4.935 -1.107 -2.228 2.887 RESID 21 (G): -3.744 ----- 1.676 -0.799 ----- 0.432 RESID 22 (G): -2.827 ----- 2.793 -1.523 ----- -0.610 RESID 23 (K): -0.076 -0.267 -0.378 0.219 -0.102 -1.050 RESID 24 (L): -0.975 0.076 5.072 -0.601 0.680 0.122 RESID 25 (V): 5.290 0.772 1.661 -2.825 0.229 0.373 RESID 26 (L): -3.705 1.079 0.128 -2.968 3.522 0.229 RESID 27 (S): 1.235 -0.105 1.722 -0.616 0.779 2.401 RESID 28 (K): 1.664 -0.114 -5.397 1.180 -0.936 0.264 RESID 29 (E): -2.617 -0.003 -7.117 1.239 -1.266 0.887 RESID 30 (G): 1.371 ----- 1.860 -0.890 ----- 0.470 RESID 31 (A): -1.197 -0.090 -6.071 -0.497 -1.191 0.702 RESID 32 (E): -0.992 -0.055 -6.389 0.217 -0.470 -0.142 RESID 33 (Q): -1.291 -0.007 -5.440 0.533 -0.835 0.099 RESID 34 (I): -2.441 0.397 -3.670 -4.132 -2.359 0.197 RESID 35 (I): 0.404 -0.059 -3.620 1.907 -0.060 0.375 RESID 36 (S): -2.953 0.194 -1.377 -1.268 -0.747 -0.859 RESID 37 (E): 0.386 0.071 -6.683 0.714 0.541 0.253 RESID 38 (I): -2.010 -0.227 -3.850 0.354 -0.422 0.232 RESID 39 (Q): -1.162 0.042 -5.168 -0.563 -1.217 -0.189 RESID 40 (N): -2.402 0.065 -3.110 -1.021 -0.427 -0.216 RESID 41 (Q): -1.039 0.073 -5.044 ----- ----- 0.147 RESID 42 (L): -2.377 0.137 -5.005 -1.763 -1.054 0.506 RESID 43 (Q): -0.667 0.167 -2.032 -2.056 ----- -0.586 RESID 44 (N): -0.419 0.158 0.402 -2.143 -0.746 -0.051 RESID 45 (L): 0.081 0.022 -0.310 -0.107 1.527 -0.378 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 42 Average Difference: -0.090 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 47 Average Difference: -0.035 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 3.552 ppm Count: 43 Average Difference: 0.978 +/- 3.455 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 42 Average Difference: 0.723 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 37 Average Difference: 0.486 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.895 ppm Count: 42 Average Difference: -0.298 +/- 0.854 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.506 0.086 RESID 3 (C): C 176.529 176.529 174.369 2.160 RESID 3 (C): CA 56.298 56.298 59.100 -2.802 RESID 3 (C): CB 30.126 30.126 27.447 2.679 RESID 4 (M): N 119.801 119.801 127.244 -7.443 RESID 4 (M): HA 4.649 4.649 4.449 0.200 RESID 4 (M): C 176.724 176.724 174.943 1.781 RESID 4 (M): CA 53.718 53.718 54.573 -0.855 RESID 4 (M): CB 30.967 30.967 31.803 -0.836 RESID 4 (M): H 8.313 8.313 8.905 -0.592 RESID 5 (T): N 119.094 119.094 117.595 1.499 RESID 5 (T): HA 4.502 4.502 4.703 -0.201 RESID 5 (T): C 179.123 179.123 173.816 5.307 RESID 5 (T): CA 60.577 60.577 60.167 0.410 RESID 5 (T): CB 69.297 69.297 71.207 -1.910 RESID 5 (T): H 7.953 7.953 7.998 -0.045 RESID 6 (C): N 129.332 129.332 126.252 3.080 RESID 6 (C): HA 4.001 4.001 4.215 -0.214 RESID 6 (C): C 173.932 173.932 175.594 -1.662 RESID 6 (C): CA 60.086 60.086 60.421 -0.335 RESID 6 (C): CB 28.867 28.867 29.489 -0.622 RESID 6 (C): H 8.451 8.451 8.660 -0.209 RESID 7 (Q): N 132.081 132.081 127.368 4.713 RESID 7 (Q): HA 4.007 4.007 4.235 -0.228 RESID 7 (Q): C 176.642 176.642 175.969 0.673 RESID 7 (Q): CA 58.281 58.281 57.920 0.361 RESID 7 (Q): CB 28.777 28.777 28.747 0.030 RESID 7 (Q): H 8.860 8.860 9.012 -0.152 RESID 8 (V): N 117.533 117.533 119.291 -1.758 RESID 8 (V): HA 4.100 4.100 4.125 -0.025 RESID 8 (V): C 175.067 175.067 177.025 -1.958 RESID 8 (V): CA 63.568 63.568 63.978 -0.410 RESID 8 (V): CB 33.092 33.092 32.670 0.422 RESID 8 (V): H 9.390 9.390 7.863 1.527 RESID 9 (T): N 116.827 116.827 108.966 7.861 RESID 9 (T): HA 4.510 4.510 4.469 0.041 RESID 9 (T): C 175.205 175.205 175.482 -0.277 RESID 9 (T): CA 61.602 61.602 62.164 -0.562 RESID 9 (T): CB 72.047 72.047 71.058 0.989 RESID 9 (T): H 10.497 10.497 7.671 2.826 RESID 10 (G): N 110.246 110.246 111.134 -0.888 RESID 10 (G): C 178.935 178.935 174.233 4.702 RESID 10 (G): CA 44.813 44.813 44.884 -0.071 RESID 10 (G): H 7.867 7.867 7.738 0.129 RESID 11 (E): N 120.444 120.444 121.406 -0.962 RESID 11 (E): HA 4.164 4.164 4.462 -0.298 RESID 11 (E): C 175.565 175.565 175.245 0.320 RESID 11 (E): CA 56.511 56.511 56.310 0.201 RESID 11 (E): CB 29.980 29.980 31.231 -1.251 RESID 11 (E): H 7.637 7.637 7.759 -0.122 RESID 12 (V): N 129.456 129.456 122.894 6.562 RESID 12 (V): HA 4.329 4.329 4.429 -0.100 RESID 12 (V): C 176.375 176.375 174.518 1.857 RESID 12 (V): CA 61.331 61.331 60.673 0.658 RESID 12 (V): CB 31.598 31.598 34.434 -2.836 RESID 12 (V): H 8.970 8.970 8.309 0.661 RESID 13 (S): N 119.436 119.436 122.302 -2.866 RESID 13 (S): HA 4.398 4.398 4.712 -0.314 RESID 13 (S): C 177.582 177.582 174.139 3.443 RESID 13 (S): CA 56.666 56.666 55.839 0.827 RESID 13 (S): CB 63.589 63.589 65.060 -1.471 RESID 13 (S): H 7.566 7.566 8.643 -1.077 RESID 14 (D): N 127.829 127.829 121.985 5.844 RESID 14 (D): HA 4.594 4.594 4.509 0.085 RESID 14 (D): C 176.264 176.264 176.326 -0.062 RESID 14 (D): CA 55.565 55.565 55.877 -0.312 RESID 14 (D): CB 39.739 39.739 41.171 -1.432 RESID 14 (D): H 9.173 9.173 8.701 0.472 RESID 15 (D): N 116.986 116.986 119.502 -2.516 RESID 15 (D): HA 4.693 4.693 4.749 -0.056 RESID 15 (D): C 175.633 175.633 175.500 0.133 RESID 15 (D): CA 52.905 52.905 53.660 -0.755 RESID 15 (D): CB 40.333 40.333 40.397 -0.063 RESID 15 (D): H 8.354 8.354 7.790 0.564 RESID 16 (N): N 117.769 117.769 118.786 -1.017 RESID 16 (N): HA 4.483 4.483 4.640 -0.157 RESID 16 (N): C 178.630 178.630 175.555 3.075 RESID 16 (N): CA 52.769 52.769 53.514 -0.745 RESID 16 (N): CB 37.441 37.441 39.263 -1.822 RESID 16 (N): H 7.091 7.091 7.806 -0.715 RESID 17 (L): N 120.460 120.460 123.011 -2.551 RESID 17 (L): HA 4.236 4.236 4.366 -0.130 RESID 17 (L): C 176.545 176.545 176.509 0.036 RESID 17 (L): CA 54.727 54.727 54.998 -0.271 RESID 17 (L): CB 41.280 41.280 42.858 -1.578 RESID 17 (L): H 9.062 9.062 8.208 0.854 RESID 18 (K): N 122.486 122.486 119.674 2.812 RESID 18 (K): HA 4.564 4.564 4.605 -0.041 RESID 18 (K): C 176.578 176.578 175.360 1.218 RESID 18 (K): CA 55.177 55.177 55.172 0.005 RESID 18 (K): CB 31.870 31.870 33.939 -2.069 RESID 18 (K): H 8.597 8.597 8.016 0.581 RESID 19 (L): N 126.069 126.069 122.080 3.989 RESID 19 (L): HA 4.783 4.783 4.289 0.494 RESID 19 (L): C 174.796 174.796 177.477 -2.681 RESID 19 (L): CA 52.297 52.297 54.572 -2.275 RESID 19 (L): CB 43.593 43.593 42.697 0.896 RESID 19 (L): H 9.012 9.012 8.382 0.630 RESID 20 (A): N 127.922 127.922 123.338 4.584 RESID 20 (A): HA 4.082 4.082 4.284 -0.202 RESID 20 (A): C 172.764 172.764 176.973 -4.209 RESID 20 (A): CA 51.111 51.111 52.456 -1.345 RESID 20 (A): CB 17.093 17.093 19.200 -2.107 RESID 20 (A): H 11.163 11.163 8.244 2.919 RESID 21 (G): N 106.602 106.602 105.491 1.111 RESID 21 (G): C 176.718 176.718 174.049 2.669 RESID 21 (G): CA 44.224 44.224 45.602 -1.378 RESID 21 (G): H 9.187 9.187 8.613 0.574 RESID 22 (G): N 105.316 105.316 108.705 -3.389 RESID 22 (G): C 178.036 178.036 175.100 2.936 RESID 22 (G): CA 43.794 43.794 44.570 -0.776 RESID 22 (G): H 7.794 7.794 8.230 -0.436 RESID 23 (K): N 118.817 118.817 118.550 0.267 RESID 23 (K): HA 4.191 4.191 4.331 -0.140 RESID 23 (K): C 176.775 176.775 176.910 -0.135 RESID 23 (K): CA 57.439 57.439 56.596 0.843 RESID 23 (K): CB 32.834 32.834 33.060 -0.226 RESID 23 (K): H 7.463 7.463 7.983 -0.520 RESID 24 (L): N 118.858 118.858 119.036 -0.178 RESID 24 (L): HA 4.697 4.697 4.545 0.152 RESID 24 (L): C 179.906 179.906 174.498 5.408 RESID 24 (L): CA 53.358 53.358 53.927 -0.569 RESID 24 (L): CB 44.767 44.767 43.913 0.854 RESID 24 (L): H 7.638 7.638 7.435 0.203 RESID 25 (V): N 128.503 128.503 123.023 5.480 RESID 25 (V): HA 5.085 5.085 4.297 0.788 RESID 25 (V): C 177.054 177.054 175.405 1.649 RESID 25 (V): CA 59.964 59.964 62.864 -2.900 RESID 25 (V): CB 32.547 32.547 32.300 0.247 RESID 25 (V): H 8.674 8.674 8.280 0.394 RESID 26 (L): N 124.216 124.216 126.767 -2.551 RESID 26 (L): HA 5.866 5.866 4.718 1.148 RESID 26 (L): C 176.169 176.169 175.755 0.414 RESID 26 (L): CA 51.781 51.781 54.230 -2.449 RESID 26 (L): CB 48.006 48.006 44.879 3.127 RESID 26 (L): H 8.342 8.342 8.122 0.220 RESID 27 (S): N 118.745 118.745 116.723 2.022 RESID 27 (S): HA 4.633 4.633 4.668 -0.035 RESID 27 (S): C 177.424 177.424 175.493 1.931 RESID 27 (S): CA 56.792 56.792 57.356 -0.564 RESID 27 (S): CB 65.922 65.922 64.523 1.399 RESID 27 (S): H 10.755 10.755 8.150 2.605 RESID 28 (K): N 121.845 121.845 121.200 0.645 RESID 28 (K): HA 3.828 3.828 3.959 -0.131 RESID 28 (K): C 173.558 173.558 178.481 -4.923 RESID 28 (K): CA 60.491 60.491 59.570 0.921 RESID 28 (K): CB 31.153 31.153 32.282 -1.129 RESID 28 (K): H 9.036 9.036 8.759 0.277 RESID 29 (E): N 117.749 117.749 118.200 -0.451 RESID 29 (E): HA 4.177 4.177 4.128 0.049 RESID 29 (E): C 172.212 172.212 179.134 -6.922 RESID 29 (E): CA 59.456 59.456 58.403 1.053 RESID 29 (E): CB 28.289 28.289 29.579 -1.290 RESID 29 (E): H 8.806 8.806 7.825 0.981 RESID 30 (G): N 109.376 109.376 107.989 1.387 RESID 30 (G): C 177.597 177.597 175.744 1.853 RESID 30 (G): CA 46.028 46.028 46.925 -0.897 RESID 30 (G): H 8.510 8.510 8.177 0.333 RESID 31 (A): N 123.501 123.501 124.687 -1.186 RESID 31 (A): HA 3.943 3.943 4.054 -0.111 RESID 31 (A): C 173.447 173.447 179.566 -6.119 RESID 31 (A): CA 54.600 54.600 55.045 -0.446 RESID 31 (A): CB 17.212 17.212 18.438 -1.226 RESID 31 (A): H 9.204 9.204 8.449 0.755 RESID 32 (E): N 117.096 117.096 118.011 -0.915 RESID 32 (E): HA 3.883 3.883 3.943 -0.060 RESID 32 (E): C 172.394 172.394 178.771 -6.377 RESID 32 (E): CA 59.211 59.211 58.932 0.279 RESID 32 (E): CB 28.699 28.699 29.132 -0.433 RESID 32 (E): H 8.096 8.096 8.156 -0.060 RESID 33 (Q): N 118.831 118.831 120.360 -1.529 RESID 33 (Q): HA 4.096 4.096 4.155 -0.059 RESID 33 (Q): C 172.999 172.999 178.346 -5.347 RESID 33 (Q): CA 58.953 58.953 58.220 0.733 RESID 33 (Q): CB 27.408 27.408 28.193 -0.785 RESID 33 (Q): H 7.902 7.902 7.788 0.114 RESID 34 (I): N 118.760 118.760 121.274 -2.514 RESID 34 (I): HA 4.049 4.049 3.646 0.403 RESID 34 (I): C 174.323 174.323 177.868 -3.545 RESID 34 (I): CA 61.505 61.505 65.552 -4.047 RESID 34 (I): CB 35.279 35.279 37.557 -2.278 RESID 34 (I): H 8.349 8.349 8.214 0.135 RESID 35 (I): N 120.590 120.590 121.044 -0.454 RESID 35 (I): HA 3.589 3.589 3.607 -0.018 RESID 35 (I): C 174.498 174.498 178.251 -3.753 RESID 35 (I): CA 65.762 65.762 64.338 1.424 RESID 35 (I): CB 36.520 36.520 36.583 -0.063 RESID 35 (I): H 8.501 8.501 8.011 0.490 RESID 36 (S): N 113.602 113.602 116.197 -2.595 RESID 36 (S): HA 4.219 4.219 4.129 0.090 RESID 36 (S): C 175.232 175.232 176.773 -1.541 RESID 36 (S): CA 60.768 60.768 62.395 -1.627 RESID 36 (S): CB 62.253 62.253 62.826 -0.573 RESID 36 (S): H 7.378 7.378 8.139 -0.761 RESID 37 (E): N 121.675 121.675 121.806 -0.131 RESID 37 (E): HA 4.107 4.107 4.086 0.021 RESID 37 (E): C 172.462 172.462 179.147 -6.685 RESID 37 (E): CA 59.621 59.621 58.832 0.789 RESID 37 (E): CB 29.774 29.774 29.232 0.542 RESID 37 (E): H 8.156 8.156 7.874 0.282 RESID 38 (I): N 119.191 119.191 121.409 -2.218 RESID 38 (I): HA 3.386 3.386 3.705 -0.319 RESID 38 (I): C 174.387 174.387 178.494 -4.107 RESID 38 (I): CA 65.954 65.954 65.694 0.260 RESID 38 (I): CB 37.421 37.421 38.019 -0.598 RESID 38 (I): H 8.839 8.839 8.679 0.160 RESID 39 (Q): N 116.519 116.519 117.667 -1.148 RESID 39 (Q): HA 3.968 3.968 3.913 0.055 RESID 39 (Q): C 173.402 173.402 178.480 -5.078 RESID 39 (Q): CA 58.640 58.640 59.118 -0.478 RESID 39 (Q): CB 27.185 27.185 28.395 -1.210 RESID 39 (Q): H 8.280 8.280 8.472 -0.192 RESID 40 (N): N 116.176 116.176 119.082 -2.906 RESID 40 (N): HA 4.481 4.481 4.381 0.100 RESID 40 (N): C 174.671 174.671 177.573 -2.902 RESID 40 (N): CA 55.454 55.454 56.544 -1.090 RESID 40 (N): CB 38.151 38.151 38.642 -0.491 RESID 40 (N): H 7.984 7.984 8.178 -0.194 RESID 41 (Q): N 118.030 118.030 119.528 -1.498 RESID 41 (Q): HA 4.200 4.200 4.038 0.162 RESID 41 (Q): C 173.354 173.354 178.580 -5.226 RESID 41 (Q): H 8.196 8.196 8.046 0.150 RESID 42 (L): N 118.337 118.337 119.643 -1.306 RESID 42 (L): HA 4.249 4.249 4.151 0.098 RESID 42 (L): C 173.258 173.258 178.496 -5.238 RESID 42 (L): CA 55.718 55.718 57.219 -1.501 RESID 42 (L): CB 41.275 41.275 41.515 -0.240 RESID 42 (L): H 8.538 8.538 7.968 0.570 RESID 43 (Q): N 117.142 117.142 117.826 -0.684 RESID 43 (Q): HA 4.257 4.257 4.205 0.052 RESID 43 (Q): C 175.786 175.786 177.376 -1.590 RESID 43 (Q): CA 56.695 56.695 57.946 -1.251 RESID 43 (Q): H 7.791 7.791 8.110 -0.319 RESID 44 (N): N 116.521 116.521 115.877 0.644 RESID 44 (N): HA 4.733 4.733 4.789 -0.056 RESID 44 (N): C 177.180 177.180 175.543 1.637 RESID 44 (N): CA 52.800 52.800 53.447 -0.647 RESID 44 (N): CB 38.296 38.296 39.846 -1.550 RESID 44 (N): H 7.851 7.851 8.475 -0.624 RESID 45 (L): N 121.384 121.384 119.961 1.423 RESID 45 (L): HA 4.380 4.380 4.226 0.154 RESID 45 (L): C 175.838 175.838 176.390 -0.552 RESID 45 (L): CA 54.554 54.554 56.151 -1.597 RESID 45 (L): CB 41.577 41.577 42.550 -0.973 RESID 45 (L): H 7.752 7.752 7.809 -0.057 N HA C CA CB H RESID 4 (M): -7.443 0.200 1.781 -0.855 -0.836 -0.592 RESID 5 (T): 1.499 -0.201 5.307 0.410 -1.910 -0.045 RESID 6 (C): 3.080 -0.214 -1.662 -0.335 -0.622 -0.209 RESID 7 (Q): 4.713 -0.228 0.673 0.361 0.030 -0.152 RESID 8 (V): -1.758 -0.025 -1.958 -0.410 0.422 1.527 RESID 9 (T): 7.861 0.041 -0.277 -0.562 0.989 2.826 RESID 10 (G): -0.888 ----- 4.702 -0.071 ----- 0.129 RESID 11 (E): -0.962 -0.298 0.320 0.201 -1.251 -0.122 RESID 12 (V): 6.562 -0.100 1.857 0.658 -2.836 0.661 RESID 13 (S): -2.866 -0.314 3.443 0.827 -1.471 -1.077 RESID 14 (D): 5.844 0.085 -0.062 -0.312 -1.432 0.472 RESID 15 (D): -2.516 -0.056 0.133 -0.755 -0.063 0.564 RESID 16 (N): -1.017 -0.157 3.075 -0.745 -1.822 -0.715 RESID 17 (L): -2.551 -0.130 0.036 -0.271 -1.578 0.854 RESID 18 (K): 2.812 -0.041 1.218 0.005 -2.069 0.581 RESID 19 (L): 3.989 0.494 -2.681 -2.275 0.896 0.630 RESID 20 (A): 4.584 -0.202 -4.209 -1.345 -2.107 2.919 RESID 21 (G): 1.111 ----- 2.669 -1.378 ----- 0.574 RESID 22 (G): -3.389 ----- 2.936 -0.776 ----- -0.436 RESID 23 (K): 0.267 -0.140 -0.135 0.843 -0.226 -0.520 RESID 24 (L): -0.178 0.152 5.408 -0.569 0.854 0.203 RESID 25 (V): 5.480 0.788 1.649 -2.900 0.247 0.394 RESID 26 (L): -2.551 1.148 0.414 -2.449 3.127 0.220 RESID 27 (S): 2.022 -0.035 1.931 -0.564 1.399 2.605 RESID 28 (K): 0.645 -0.131 -4.923 0.921 -1.129 0.277 RESID 29 (E): -0.451 0.049 -6.922 1.053 -1.290 0.981 RESID 30 (G): 1.387 ----- 1.853 -0.897 ----- 0.333 RESID 31 (A): -1.186 -0.111 -6.119 -0.446 -1.226 0.755 RESID 32 (E): -0.915 -0.060 -6.377 0.279 -0.433 -0.060 RESID 33 (Q): -1.529 -0.059 -5.347 0.733 -0.785 0.114 RESID 34 (I): -2.514 0.403 -3.545 -4.047 -2.278 0.135 RESID 35 (I): -0.454 -0.018 -3.753 1.424 -0.063 0.490 RESID 36 (S): -2.595 0.090 -1.541 -1.627 -0.573 -0.761 RESID 37 (E): -0.131 0.021 -6.685 0.789 0.542 0.282 RESID 38 (I): -2.218 -0.319 -4.107 0.260 -0.598 0.160 RESID 39 (Q): -1.148 0.055 -5.078 -0.478 -1.210 -0.192 RESID 40 (N): -2.906 0.100 -2.902 -1.090 -0.491 -0.194 RESID 41 (Q): -1.498 0.162 -5.226 ----- ----- 0.150 RESID 42 (L): -1.306 0.098 -5.238 -1.501 -0.240 0.570 RESID 43 (Q): -0.684 0.052 -1.590 -1.251 ----- -0.319 RESID 44 (N): 0.644 -0.056 1.637 -0.647 -1.550 -0.624 RESID 45 (L): 1.423 0.154 -0.552 -1.597 -0.973 -0.057 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 42 Average Difference: -0.197 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 47 Average Difference: -0.027 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 3.529 ppm Count: 43 Average Difference: 0.876 +/- 3.459 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 42 Average Difference: 0.576 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 37 Average Difference: 0.537 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.911 ppm Count: 42 Average Difference: -0.317 +/- 0.864 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.674 -0.082 RESID 3 (C): C 176.529 176.529 173.797 2.732 RESID 3 (C): CA 56.298 56.298 57.503 -1.205 RESID 3 (C): CB 30.126 30.126 30.810 -0.684 RESID 4 (M): N 119.801 119.801 122.649 -2.848 RESID 4 (M): HA 4.649 4.649 4.368 0.281 RESID 4 (M): C 176.724 176.724 175.246 1.478 RESID 4 (M): CA 53.718 53.718 55.529 -1.811 RESID 4 (M): CB 30.967 30.967 31.695 -0.728 RESID 4 (M): H 8.313 8.313 8.591 -0.278 RESID 5 (T): N 119.094 119.094 117.566 1.528 RESID 5 (T): HA 4.502 4.502 4.687 -0.185 RESID 5 (T): C 179.123 179.123 173.997 5.126 RESID 5 (T): CA 60.577 60.577 59.841 0.736 RESID 5 (T): CB 69.297 69.297 71.073 -1.776 RESID 5 (T): H 7.953 7.953 8.129 -0.176 RESID 6 (C): N 129.332 129.332 126.306 3.026 RESID 6 (C): HA 4.001 4.001 4.326 -0.325 RESID 6 (C): C 173.932 173.932 175.530 -1.598 RESID 6 (C): CA 60.086 60.086 60.277 -0.191 RESID 6 (C): CB 28.867 28.867 29.598 -0.731 RESID 6 (C): H 8.451 8.451 8.667 -0.216 RESID 7 (Q): N 132.081 132.081 127.364 4.717 RESID 7 (Q): HA 4.007 4.007 4.189 -0.182 RESID 7 (Q): C 176.642 176.642 175.985 0.657 RESID 7 (Q): CA 58.281 58.281 58.084 0.197 RESID 7 (Q): CB 28.777 28.777 28.789 -0.012 RESID 7 (Q): H 8.860 8.860 9.080 -0.220 RESID 8 (V): N 117.533 117.533 118.976 -1.443 RESID 8 (V): HA 4.100 4.100 4.102 -0.002 RESID 8 (V): C 175.067 175.067 176.726 -1.659 RESID 8 (V): CA 63.568 63.568 63.230 0.338 RESID 8 (V): CB 33.092 33.092 32.692 0.400 RESID 8 (V): H 9.390 9.390 7.936 1.454 RESID 9 (T): N 116.827 116.827 109.104 7.723 RESID 9 (T): HA 4.510 4.510 4.500 0.010 RESID 9 (T): C 175.205 175.205 175.423 -0.218 RESID 9 (T): CA 61.602 61.602 62.012 -0.410 RESID 9 (T): CB 72.047 72.047 70.738 1.309 RESID 9 (T): H 10.497 10.497 7.704 2.793 RESID 10 (G): N 110.246 110.246 110.825 -0.579 RESID 10 (G): C 178.935 178.935 174.136 4.799 RESID 10 (G): CA 44.813 44.813 45.000 -0.187 RESID 10 (G): H 7.867 7.867 7.781 0.086 RESID 11 (E): N 120.444 120.444 121.061 -0.617 RESID 11 (E): HA 4.164 4.164 4.491 -0.327 RESID 11 (E): C 175.565 175.565 175.653 -0.088 RESID 11 (E): CA 56.511 56.511 55.930 0.581 RESID 11 (E): CB 29.980 29.980 30.814 -0.834 RESID 11 (E): H 7.637 7.637 7.749 -0.112 RESID 12 (V): N 129.456 129.456 124.566 4.890 RESID 12 (V): HA 4.329 4.329 4.480 -0.151 RESID 12 (V): C 176.375 176.375 175.746 0.629 RESID 12 (V): CA 61.331 61.331 61.709 -0.377 RESID 12 (V): CB 31.598 31.598 32.727 -1.129 RESID 12 (V): H 8.970 8.970 8.292 0.678 RESID 13 (S): N 119.436 119.436 121.884 -2.448 RESID 13 (S): HA 4.398 4.398 4.746 -0.348 RESID 13 (S): C 177.582 177.582 175.084 2.498 RESID 13 (S): CA 56.666 56.666 56.859 -0.193 RESID 13 (S): CB 63.589 63.589 66.649 -3.060 RESID 13 (S): H 7.566 7.566 8.537 -0.971 RESID 14 (D): N 127.829 127.829 122.801 5.028 RESID 14 (D): HA 4.594 4.594 4.413 0.181 RESID 14 (D): C 176.264 176.264 176.404 -0.140 RESID 14 (D): CA 55.565 55.565 56.423 -0.858 RESID 14 (D): CB 39.739 39.739 40.480 -0.741 RESID 14 (D): H 9.173 9.173 8.943 0.230 RESID 15 (D): N 116.986 116.986 118.893 -1.907 RESID 15 (D): HA 4.693 4.693 4.648 0.045 RESID 15 (D): C 175.633 175.633 175.235 0.398 RESID 15 (D): CA 52.905 52.905 53.619 -0.714 RESID 15 (D): CB 40.333 40.333 41.560 -1.227 RESID 15 (D): H 8.354 8.354 8.334 0.020 RESID 16 (N): N 117.769 117.769 116.995 0.774 RESID 16 (N): HA 4.483 4.483 4.278 0.205 RESID 16 (N): C 178.630 178.630 174.840 3.790 RESID 16 (N): CA 52.769 52.769 53.460 -0.691 RESID 16 (N): CB 37.441 37.441 36.810 0.631 RESID 16 (N): H 7.091 7.091 7.709 -0.618 RESID 17 (L): N 120.460 120.460 120.933 -0.473 RESID 17 (L): HA 4.236 4.236 4.097 0.139 RESID 17 (L): C 176.545 176.545 177.506 -0.961 RESID 17 (L): CA 54.727 54.727 55.874 -1.147 RESID 17 (L): CB 41.280 41.280 42.521 -1.241 RESID 17 (L): H 9.062 9.062 8.053 1.009 RESID 18 (K): N 122.486 122.486 120.166 2.320 RESID 18 (K): HA 4.564 4.564 4.591 -0.027 RESID 18 (K): C 176.578 176.578 175.325 1.253 RESID 18 (K): CA 55.177 55.177 55.030 0.147 RESID 18 (K): CB 31.870 31.870 33.935 -2.065 RESID 18 (K): H 8.597 8.597 7.990 0.607 RESID 19 (L): N 126.069 126.069 122.943 3.126 RESID 19 (L): HA 4.783 4.783 4.310 0.473 RESID 19 (L): C 174.796 174.796 177.091 -2.295 RESID 19 (L): CA 52.297 52.297 54.548 -2.251 RESID 19 (L): CB 43.593 43.593 42.777 0.816 RESID 19 (L): H 9.012 9.012 8.432 0.580 RESID 20 (A): N 127.922 127.922 124.255 3.667 RESID 20 (A): HA 4.082 4.082 4.456 -0.374 RESID 20 (A): C 172.764 172.764 177.586 -4.822 RESID 20 (A): CA 51.111 51.111 52.083 -0.972 RESID 20 (A): CB 17.093 17.093 19.413 -2.321 RESID 20 (A): H 11.163 11.163 8.292 2.871 RESID 21 (G): N 106.602 106.602 109.966 -3.364 RESID 21 (G): C 176.718 176.718 174.997 1.721 RESID 21 (G): CA 44.224 44.224 45.031 -0.807 RESID 21 (G): H 9.187 9.187 8.742 0.445 RESID 22 (G): N 105.316 105.316 108.588 -3.272 RESID 22 (G): C 178.036 178.036 174.726 3.310 RESID 22 (G): CA 43.794 43.794 44.523 -0.729 RESID 22 (G): H 7.794 7.794 7.799 -0.005 RESID 23 (K): N 118.817 118.817 118.752 0.065 RESID 23 (K): HA 4.191 4.191 4.450 -0.259 RESID 23 (K): C 176.775 176.775 176.682 0.093 RESID 23 (K): CA 57.439 57.439 56.494 0.945 RESID 23 (K): CB 32.834 32.834 33.031 -0.197 RESID 23 (K): H 7.463 7.463 7.960 -0.497 RESID 24 (L): N 118.858 118.858 119.388 -0.530 RESID 24 (L): HA 4.697 4.697 4.568 0.129 RESID 24 (L): C 179.906 179.906 174.438 5.468 RESID 24 (L): CA 53.358 53.358 54.077 -0.719 RESID 24 (L): CB 44.767 44.767 44.124 0.643 RESID 24 (L): H 7.638 7.638 7.511 0.127 RESID 25 (V): N 128.503 128.503 123.211 5.292 RESID 25 (V): HA 5.085 5.085 4.342 0.743 RESID 25 (V): C 177.054 177.054 175.461 1.593 RESID 25 (V): CA 59.964 59.964 62.620 -2.655 RESID 25 (V): CB 32.547 32.547 32.101 0.446 RESID 25 (V): H 8.674 8.674 8.311 0.363 RESID 26 (L): N 124.216 124.216 128.301 -4.085 RESID 26 (L): HA 5.866 5.866 4.739 1.127 RESID 26 (L): C 176.169 176.169 176.280 -0.111 RESID 26 (L): CA 51.781 51.781 54.745 -2.964 RESID 26 (L): CB 48.006 48.006 44.790 3.216 RESID 26 (L): H 8.342 8.342 8.179 0.163 RESID 27 (S): N 118.745 118.745 116.724 2.021 RESID 27 (S): HA 4.633 4.633 4.783 -0.150 RESID 27 (S): C 177.424 177.424 175.520 1.904 RESID 27 (S): CA 56.792 56.792 57.175 -0.383 RESID 27 (S): CB 65.922 65.922 64.606 1.316 RESID 27 (S): H 10.755 10.755 8.226 2.529 RESID 28 (K): N 121.845 121.845 121.793 0.052 RESID 28 (K): HA 3.828 3.828 3.988 -0.160 RESID 28 (K): C 173.558 173.558 178.862 -5.304 RESID 28 (K): CA 60.491 60.491 59.666 0.825 RESID 28 (K): CB 31.153 31.153 32.464 -1.311 RESID 28 (K): H 9.036 9.036 8.721 0.315 RESID 29 (E): N 117.749 117.749 117.155 0.594 RESID 29 (E): HA 4.177 4.177 4.228 -0.051 RESID 29 (E): C 172.212 172.212 178.896 -6.684 RESID 29 (E): CA 59.456 59.456 58.833 0.623 RESID 29 (E): CB 28.289 28.289 29.294 -1.005 RESID 29 (E): H 8.806 8.806 8.786 0.020 RESID 30 (G): N 109.376 109.376 109.001 0.375 RESID 30 (G): C 177.597 177.597 175.814 1.783 RESID 30 (G): CA 46.028 46.028 46.623 -0.595 RESID 30 (G): H 8.510 8.510 7.478 1.032 RESID 31 (A): N 123.501 123.501 124.676 -1.175 RESID 31 (A): HA 3.943 3.943 4.026 -0.083 RESID 31 (A): C 173.447 173.447 179.482 -6.035 RESID 31 (A): CA 54.600 54.600 55.091 -0.491 RESID 31 (A): CB 17.212 17.212 18.386 -1.174 RESID 31 (A): H 9.204 9.204 8.498 0.706 RESID 32 (E): N 117.096 117.096 118.097 -1.001 RESID 32 (E): HA 3.883 3.883 3.935 -0.052 RESID 32 (E): C 172.394 172.394 178.785 -6.391 RESID 32 (E): CA 59.211 59.211 59.015 0.196 RESID 32 (E): CB 28.699 28.699 29.167 -0.468 RESID 32 (E): H 8.096 8.096 8.162 -0.066 RESID 33 (Q): N 118.831 118.831 119.988 -1.157 RESID 33 (Q): HA 4.096 4.096 4.110 -0.014 RESID 33 (Q): C 172.999 172.999 178.436 -5.437 RESID 33 (Q): CA 58.953 58.953 58.337 0.616 RESID 33 (Q): CB 27.408 27.408 28.218 -0.810 RESID 33 (Q): H 7.902 7.902 7.801 0.101 RESID 34 (I): N 118.760 118.760 121.282 -2.522 RESID 34 (I): HA 4.049 4.049 3.648 0.401 RESID 34 (I): C 174.323 174.323 177.973 -3.650 RESID 34 (I): CA 61.505 61.505 65.625 -4.120 RESID 34 (I): CB 35.279 35.279 37.604 -2.325 RESID 34 (I): H 8.349 8.349 8.152 0.197 RESID 35 (I): N 120.590 120.590 120.157 0.433 RESID 35 (I): HA 3.589 3.589 3.650 -0.061 RESID 35 (I): C 174.498 174.498 178.149 -3.651 RESID 35 (I): CA 65.762 65.762 63.835 1.927 RESID 35 (I): CB 36.520 36.520 36.547 -0.027 RESID 35 (I): H 8.501 8.501 8.134 0.367 RESID 36 (S): N 113.602 113.602 116.744 -3.142 RESID 36 (S): HA 4.219 4.219 4.018 0.201 RESID 36 (S): C 175.232 175.232 176.649 -1.417 RESID 36 (S): CA 60.768 60.768 62.042 -1.274 RESID 36 (S): CB 62.253 62.253 63.078 -0.825 RESID 36 (S): H 7.378 7.378 8.268 -0.890 RESID 37 (E): N 121.675 121.675 121.356 0.319 RESID 37 (E): HA 4.107 4.107 4.041 0.066 RESID 37 (E): C 172.462 172.462 179.132 -6.670 RESID 37 (E): CA 59.621 59.621 58.909 0.712 RESID 37 (E): CB 29.774 29.774 29.235 0.539 RESID 37 (E): H 8.156 8.156 7.911 0.245 RESID 38 (I): N 119.191 119.191 121.407 -2.216 RESID 38 (I): HA 3.386 3.386 3.519 -0.133 RESID 38 (I): C 174.387 174.387 177.942 -3.555 RESID 38 (I): CA 65.954 65.954 66.021 -0.067 RESID 38 (I): CB 37.421 37.421 37.913 -0.492 RESID 38 (I): H 8.839 8.839 8.646 0.193 RESID 39 (Q): N 116.519 116.519 117.943 -1.424 RESID 39 (Q): HA 3.968 3.968 3.909 0.059 RESID 39 (Q): C 173.402 173.402 178.609 -5.207 RESID 39 (Q): CA 58.640 58.640 59.182 -0.542 RESID 39 (Q): CB 27.185 27.185 28.445 -1.260 RESID 39 (Q): H 8.280 8.280 8.476 -0.196 RESID 40 (N): N 116.176 116.176 118.657 -2.481 RESID 40 (N): HA 4.481 4.481 4.399 0.082 RESID 40 (N): C 174.671 174.671 177.735 -3.064 RESID 40 (N): CA 55.454 55.454 56.367 -0.913 RESID 40 (N): CB 38.151 38.151 38.395 -0.244 RESID 40 (N): H 7.984 7.984 8.193 -0.209 RESID 41 (Q): N 118.030 118.030 119.224 -1.194 RESID 41 (Q): HA 4.200 4.200 4.047 0.153 RESID 41 (Q): C 173.354 173.354 178.654 -5.300 RESID 41 (Q): H 8.196 8.196 7.988 0.208 RESID 42 (L): N 118.337 118.337 120.126 -1.789 RESID 42 (L): HA 4.249 4.249 4.097 0.152 RESID 42 (L): C 173.258 173.258 178.781 -5.523 RESID 42 (L): CA 55.718 55.718 57.249 -1.531 RESID 42 (L): CB 41.275 41.275 41.541 -0.266 RESID 42 (L): H 8.538 8.538 8.123 0.415 RESID 43 (Q): N 117.142 117.142 117.426 -0.284 RESID 43 (Q): HA 4.257 4.257 4.097 0.160 RESID 43 (Q): C 175.786 175.786 177.534 -1.748 RESID 43 (Q): CA 56.695 56.695 58.077 -1.382 RESID 43 (Q): H 7.791 7.791 8.076 -0.285 RESID 44 (N): N 116.521 116.521 117.672 -1.151 RESID 44 (N): HA 4.733 4.733 4.542 0.191 RESID 44 (N): C 177.180 177.180 175.616 1.564 RESID 44 (N): CA 52.800 52.800 55.126 -2.326 RESID 44 (N): CB 38.296 38.296 39.038 -0.742 RESID 44 (N): H 7.851 7.851 8.086 -0.235 RESID 45 (L): N 121.384 121.384 121.299 0.085 RESID 45 (L): HA 4.380 4.380 4.501 -0.121 RESID 45 (L): C 175.838 175.838 175.232 0.606 RESID 45 (L): CA 54.554 54.554 54.767 -0.212 RESID 45 (L): CB 41.577 41.577 41.736 -0.159 RESID 45 (L): H 7.752 7.752 7.719 0.033 N HA C CA CB H RESID 4 (M): -2.848 0.281 1.478 -1.811 -0.728 -0.278 RESID 5 (T): 1.528 -0.185 5.126 0.736 -1.776 -0.176 RESID 6 (C): 3.026 -0.325 -1.598 -0.191 -0.731 -0.216 RESID 7 (Q): 4.717 -0.182 0.657 0.197 -0.012 -0.220 RESID 8 (V): -1.443 -0.002 -1.659 0.338 0.400 1.454 RESID 9 (T): 7.723 0.010 -0.218 -0.410 1.309 2.793 RESID 10 (G): -0.579 ----- 4.799 -0.187 ----- 0.086 RESID 11 (E): -0.617 -0.327 -0.088 0.581 -0.834 -0.112 RESID 12 (V): 4.890 -0.151 0.629 -0.377 -1.129 0.678 RESID 13 (S): -2.448 -0.348 2.498 -0.193 -3.060 -0.971 RESID 14 (D): 5.028 0.181 -0.140 -0.858 -0.741 0.230 RESID 15 (D): -1.907 0.045 0.398 -0.714 -1.227 0.020 RESID 16 (N): 0.774 0.205 3.790 -0.691 0.631 -0.618 RESID 17 (L): -0.473 0.139 -0.961 -1.147 -1.241 1.009 RESID 18 (K): 2.320 -0.027 1.253 0.147 -2.065 0.607 RESID 19 (L): 3.126 0.473 -2.295 -2.251 0.816 0.580 RESID 20 (A): 3.667 -0.374 -4.822 -0.972 -2.321 2.871 RESID 21 (G): -3.364 ----- 1.721 -0.807 ----- 0.445 RESID 22 (G): -3.272 ----- 3.310 -0.729 ----- -0.005 RESID 23 (K): 0.065 -0.259 0.093 0.945 -0.197 -0.497 RESID 24 (L): -0.530 0.129 5.468 -0.719 0.643 0.127 RESID 25 (V): 5.292 0.743 1.593 -2.655 0.446 0.363 RESID 26 (L): -4.085 1.127 -0.111 -2.964 3.216 0.163 RESID 27 (S): 2.021 -0.150 1.904 -0.383 1.316 2.529 RESID 28 (K): 0.052 -0.160 -5.304 0.825 -1.311 0.315 RESID 29 (E): 0.594 -0.051 -6.684 0.623 -1.005 0.020 RESID 30 (G): 0.375 ----- 1.783 -0.595 ----- 1.032 RESID 31 (A): -1.175 -0.083 -6.035 -0.491 -1.174 0.706 RESID 32 (E): -1.001 -0.052 -6.391 0.196 -0.468 -0.066 RESID 33 (Q): -1.157 -0.014 -5.437 0.616 -0.810 0.101 RESID 34 (I): -2.522 0.401 -3.650 -4.120 -2.325 0.197 RESID 35 (I): 0.433 -0.061 -3.651 1.927 -0.027 0.367 RESID 36 (S): -3.142 0.201 -1.417 -1.274 -0.825 -0.890 RESID 37 (E): 0.319 0.066 -6.670 0.712 0.539 0.245 RESID 38 (I): -2.216 -0.133 -3.555 -0.067 -0.492 0.193 RESID 39 (Q): -1.424 0.059 -5.207 -0.542 -1.260 -0.196 RESID 40 (N): -2.481 0.082 -3.064 -0.913 -0.244 -0.209 RESID 41 (Q): -1.194 0.153 -5.300 ----- ----- 0.208 RESID 42 (L): -1.789 0.152 -5.523 -1.531 -0.266 0.415 RESID 43 (Q): -0.284 0.160 -1.748 -1.382 ----- -0.285 RESID 44 (N): -1.151 0.191 1.564 -2.326 -0.742 -0.235 RESID 45 (L): 0.085 -0.121 0.606 -0.212 -0.159 0.033 DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 42 Average Difference: -0.117 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 47 Average Difference: -0.035 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 3.532 ppm Count: 43 Average Difference: 0.933 +/- 3.447 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 42 Average Difference: 0.592 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 37 Average Difference: 0.501 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.875 ppm Count: 42 Average Difference: -0.305 +/- 0.830 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.592 4.592 4.395 0.197 RESID 3 (C): C 176.529 176.529 174.160 2.369 RESID 3 (C): CA 56.298 56.298 58.654 -2.356 RESID 3 (C): CB 30.126 30.126 25.216 4.910 RESID 4 (M): N 119.801 119.801 122.737 -2.936 RESID 4 (M): HA 4.649 4.649 4.334 0.315 RESID 4 (M): C 176.724 176.724 175.360 1.364 RESID 4 (M): CA 53.718 53.718 54.856 -1.138 RESID 4 (M): CB 30.967 30.967 31.159 -0.192 RESID 4 (M): H 8.313 8.313 7.686 0.627 RESID 5 (T): N 119.094 119.094 118.036 1.058 RESID 5 (T): HA 4.502 4.502 4.670 -0.168 RESID 5 (T): C 179.123 179.123 174.139 4.984 RESID 5 (T): CA 60.577 60.577 60.650 -0.073 RESID 5 (T): CB 69.297 69.297 71.033 -1.736 RESID 5 (T): H 7.953 7.953 8.019 -0.066 RESID 6 (C): N 129.332 129.332 126.994 2.338 RESID 6 (C): HA 4.001 4.001 4.215 -0.214 RESID 6 (C): C 173.932 173.932 175.378 -1.446 RESID 6 (C): CA 60.086 60.086 60.216 -0.130 RESID 6 (C): CB 28.867 28.867 29.172 -0.305 RESID 6 (C): H 8.451 8.451 8.769 -0.318 RESID 7 (Q): N 132.081 132.081 126.505 5.576 RESID 7 (Q): HA 4.007 4.007 4.243 -0.236 RESID 7 (Q): C 176.642 176.642 176.062 0.580 RESID 7 (Q): CA 58.281 58.281 57.390 0.891 RESID 7 (Q): CB 28.777 28.777 28.519 0.258 RESID 7 (Q): H 8.860 8.860 9.092 -0.232 RESID 8 (V): N 117.533 117.533 118.692 -1.159 RESID 8 (V): HA 4.100 4.100 4.114 -0.014 RESID 8 (V): C 175.067 175.067 176.825 -1.758 RESID 8 (V): CA 63.568 63.568 63.411 0.157 RESID 8 (V): CB 33.092 33.092 32.817 0.275 RESID 8 (V): H 9.390 9.390 7.815 1.575 RESID 9 (T): N 116.827 116.827 109.292 7.535 RESID 9 (T): HA 4.510 4.510 4.534 -0.024 RESID 9 (T): C 175.205 175.205 175.661 -0.456 RESID 9 (T): CA 61.602 61.602 62.017 -0.415 RESID 9 (T): CB 72.047 72.047 71.043 1.004 RESID 9 (T): H 10.497 10.497 7.748 2.749 RESID 10 (G): N 110.246 110.246 111.331 -1.085 RESID 10 (G): C 178.935 178.935 174.210 4.725 RESID 10 (G): CA 44.813 44.813 44.806 0.007 RESID 10 (G): H 7.867 7.867 7.850 0.017 RESID 11 (E): N 120.444 120.444 121.469 -1.025 RESID 11 (E): HA 4.164 4.164 4.463 -0.299 RESID 11 (E): C 175.565 175.565 175.272 0.293 RESID 11 (E): CA 56.511 56.511 56.441 0.070 RESID 11 (E): CB 29.980 29.980 31.263 -1.283 RESID 11 (E): H 7.637 7.637 7.782 -0.145 RESID 12 (V): N 129.456 129.456 123.473 5.983 RESID 12 (V): HA 4.329 4.329 4.462 -0.133 RESID 12 (V): C 176.375 176.375 174.984 1.391 RESID 12 (V): CA 61.331 61.331 61.047 0.284 RESID 12 (V): CB 31.598 31.598 34.215 -2.616 RESID 12 (V): H 8.970 8.970 8.341 0.629 RESID 13 (S): N 119.436 119.436 122.766 -3.330 RESID 13 (S): HA 4.398 4.398 4.793 -0.395 RESID 13 (S): C 177.582 177.582 174.255 3.327 RESID 13 (S): CA 56.666 56.666 56.100 0.566 RESID 13 (S): CB 63.589 63.589 65.014 -1.425 RESID 13 (S): H 7.566 7.566 8.637 -1.071 RESID 14 (D): N 127.829 127.829 123.139 4.690 RESID 14 (D): HA 4.594 4.594 4.509 0.085 RESID 14 (D): C 176.264 176.264 176.473 -0.209 RESID 14 (D): CA 55.565 55.565 55.861 -0.296 RESID 14 (D): CB 39.739 39.739 40.809 -1.070 RESID 14 (D): H 9.173 9.173 8.718 0.455 RESID 15 (D): N 116.986 116.986 120.376 -3.390 RESID 15 (D): HA 4.693 4.693 4.855 -0.162 RESID 15 (D): C 175.633 175.633 175.185 0.448 RESID 15 (D): CA 52.905 52.905 53.900 -0.995 RESID 15 (D): CB 40.333 40.333 39.814 0.519 RESID 15 (D): H 8.354 8.354 7.729 0.625 RESID 16 (N): N 117.769 117.769 117.736 0.033 RESID 16 (N): HA 4.483 4.483 4.477 0.006 RESID 16 (N): C 178.630 178.630 175.112 3.518 RESID 16 (N): CA 52.769 52.769 53.728 -0.959 RESID 16 (N): CB 37.441 37.441 38.935 -1.494 RESID 16 (N): H 7.091 7.091 7.571 -0.480 RESID 17 (L): N 120.460 120.460 123.622 -3.162 RESID 17 (L): HA 4.236 4.236 4.417 -0.181 RESID 17 (L): C 176.545 176.545 176.878 -0.333 RESID 17 (L): CA 54.727 54.727 54.722 0.005 RESID 17 (L): CB 41.280 41.280 42.859 -1.579 RESID 17 (L): H 9.062 9.062 8.297 0.765 RESID 18 (K): N 122.486 122.486 119.949 2.537 RESID 18 (K): HA 4.564 4.564 4.599 -0.035 RESID 18 (K): C 176.578 176.578 175.284 1.294 RESID 18 (K): CA 55.177 55.177 55.193 -0.016 RESID 18 (K): CB 31.870 31.870 34.023 -2.154 RESID 18 (K): H 8.597 8.597 8.037 0.560 RESID 19 (L): N 126.069 126.069 122.917 3.152 RESID 19 (L): HA 4.783 4.783 4.321 0.462 RESID 19 (L): C 174.796 174.796 177.312 -2.516 RESID 19 (L): CA 52.297 52.297 54.534 -2.237 RESID 19 (L): CB 43.593 43.593 42.774 0.819 RESID 19 (L): H 9.012 9.012 8.449 0.563 RESID 20 (A): N 127.922 127.922 126.075 1.847 RESID 20 (A): HA 4.082 4.082 4.464 -0.382 RESID 20 (A): C 172.764 172.764 177.033 -4.269 RESID 20 (A): CA 51.111 51.111 51.875 -0.764 RESID 20 (A): CB 17.093 17.093 19.464 -2.371 RESID 20 (A): H 11.163 11.163 8.321 2.842 RESID 21 (G): N 106.602 106.602 107.434 -0.832 RESID 21 (G): C 176.718 176.718 175.219 1.499 RESID 21 (G): CA 44.224 44.224 45.882 -1.658 RESID 21 (G): H 9.187 9.187 9.899 -0.712 RESID 22 (G): N 105.316 105.316 109.010 -3.694 RESID 22 (G): C 178.036 178.036 175.065 2.971 RESID 22 (G): CA 43.794 43.794 45.238 -1.444 RESID 22 (G): H 7.794 7.794 8.366 -0.572 RESID 23 (K): N 118.817 118.817 119.259 -0.442 RESID 23 (K): HA 4.191 4.191 4.445 -0.254 RESID 23 (K): C 176.775 176.775 177.154 -0.379 RESID 23 (K): CA 57.439 57.439 57.238 0.201 RESID 23 (K): CB 32.834 32.834 32.918 -0.084 RESID 23 (K): H 7.463 7.463 8.548 -1.085 RESID 24 (L): N 118.858 118.858 119.366 -0.508 RESID 24 (L): HA 4.697 4.697 4.615 0.082 RESID 24 (L): C 179.906 179.906 174.776 5.130 RESID 24 (L): CA 53.358 53.358 54.043 -0.685 RESID 24 (L): CB 44.767 44.767 44.116 0.651 RESID 24 (L): H 7.638 7.638 7.543 0.095 RESID 25 (V): N 128.503 128.503 123.177 5.326 RESID 25 (V): HA 5.085 5.085 4.321 0.764 RESID 25 (V): C 177.054 177.054 175.359 1.695 RESID 25 (V): CA 59.964 59.964 62.528 -2.564 RESID 25 (V): CB 32.547 32.547 32.245 0.302 RESID 25 (V): H 8.674 8.674 8.303 0.371 RESID 26 (L): N 124.216 124.216 127.915 -3.699 RESID 26 (L): HA 5.866 5.866 4.761 1.105 RESID 26 (L): C 176.169 176.169 176.024 0.145 RESID 26 (L): CA 51.781 51.781 54.673 -2.892 RESID 26 (L): CB 48.006 48.006 44.696 3.310 RESID 26 (L): H 8.342 8.342 8.162 0.180 RESID 27 (S): N 118.745 118.745 117.151 1.594 RESID 27 (S): HA 4.633 4.633 4.702 -0.069 RESID 27 (S): C 177.424 177.424 175.483 1.941 RESID 27 (S): CA 56.792 56.792 57.411 -0.619 RESID 27 (S): CB 65.922 65.922 65.363 0.559 RESID 27 (S): H 10.755 10.755 8.217 2.538 RESID 28 (K): N 121.845 121.845 121.320 0.525 RESID 28 (K): HA 3.828 3.828 3.932 -0.104 RESID 28 (K): C 173.558 173.558 178.775 -5.217 RESID 28 (K): CA 60.491 60.491 59.665 0.826 RESID 28 (K): CB 31.153 31.153 32.408 -1.255 RESID 28 (K): H 9.036 9.036 8.738 0.298 RESID 29 (E): N 117.749 117.749 118.147 -0.398 RESID 29 (E): HA 4.177 4.177 4.137 0.040 RESID 29 (E): C 172.212 172.212 179.142 -6.930 RESID 29 (E): CA 59.456 59.456 58.394 1.062 RESID 29 (E): CB 28.289 28.289 29.616 -1.327 RESID 29 (E): H 8.806 8.806 7.779 1.027 RESID 30 (G): N 109.376 109.376 108.077 1.299 RESID 30 (G): C 177.597 177.597 175.732 1.865 RESID 30 (G): CA 46.028 46.028 47.004 -0.976 RESID 30 (G): H 8.510 8.510 8.064 0.446 RESID 31 (A): N 123.501 123.501 124.625 -1.124 RESID 31 (A): HA 3.943 3.943 4.055 -0.112 RESID 31 (A): C 173.447 173.447 179.555 -6.108 RESID 31 (A): CA 54.600 54.600 55.047 -0.447 RESID 31 (A): CB 17.212 17.212 18.422 -1.210 RESID 31 (A): H 9.204 9.204 8.479 0.725 RESID 32 (E): N 117.096 117.096 117.853 -0.757 RESID 32 (E): HA 3.883 3.883 3.939 -0.056 RESID 32 (E): C 172.394 172.394 178.934 -6.540 RESID 32 (E): CA 59.211 59.211 59.221 -0.011 RESID 32 (E): CB 28.699 28.699 29.050 -0.351 RESID 32 (E): H 8.096 8.096 8.135 -0.039 RESID 33 (Q): N 118.831 118.831 118.694 0.137 RESID 33 (Q): HA 4.096 4.096 4.117 -0.020 RESID 33 (Q): C 172.999 172.999 178.662 -5.663 RESID 33 (Q): CA 58.953 58.953 58.109 0.844 RESID 33 (Q): CB 27.408 27.408 28.562 -1.154 RESID 33 (Q): H 7.902 7.902 7.757 0.145 RESID 34 (I): N 118.760 118.760 121.616 -2.856 RESID 34 (I): HA 4.049 4.049 3.678 0.371 RESID 34 (I): C 174.323 174.323 178.015 -3.692 RESID 34 (I): CA 61.505 61.505 65.498 -3.993 RESID 34 (I): CB 35.279 35.279 37.594 -2.315 RESID 34 (I): H 8.349 8.349 8.242 0.107 RESID 35 (I): N 120.590 120.590 120.162 0.428 RESID 35 (I): HA 3.589 3.589 3.648 -0.059 RESID 35 (I): C 174.498 174.498 178.134 -3.636 RESID 35 (I): CA 65.762 65.762 63.793 1.969 RESID 35 (I): CB 36.520 36.520 36.533 -0.013 RESID 35 (I): H 8.501 8.501 8.094 0.407 RESID 36 (S): N 113.602 113.602 116.598 -2.996 RESID 36 (S): HA 4.219 4.219 4.023 0.196 RESID 36 (S): C 175.232 175.232 176.624 -1.392 RESID 36 (S): CA 60.768 60.768 61.981 -1.213 RESID 36 (S): CB 62.253 62.253 63.013 -0.760 RESID 36 (S): H 7.378 7.378 8.191 -0.813 RESID 37 (E): N 121.675 121.675 121.276 0.399 RESID 37 (E): HA 4.107 4.107 4.007 0.100 RESID 37 (E): C 172.462 172.462 179.235 -6.773 RESID 37 (E): CA 59.621 59.621 59.185 0.436 RESID 37 (E): CB 29.774 29.774 29.389 0.385 RESID 37 (E): H 8.156 8.156 7.842 0.314 RESID 38 (I): N 119.191 119.191 120.978 -1.787 RESID 38 (I): HA 3.386 3.386 3.612 -0.226 RESID 38 (I): C 174.387 174.387 178.187 -3.800 RESID 38 (I): CA 65.954 65.954 65.629 0.325 RESID 38 (I): CB 37.421 37.421 37.860 -0.439 RESID 38 (I): H 8.839 8.839 8.620 0.219 RESID 39 (Q): N 116.519 116.519 118.134 -1.615 RESID 39 (Q): HA 3.968 3.968 3.882 0.086 RESID 39 (Q): C 173.402 173.402 178.624 -5.222 RESID 39 (Q): CA 58.640 58.640 59.501 -0.861 RESID 39 (Q): CB 27.185 27.185 28.609 -1.424 RESID 39 (Q): H 8.280 8.280 8.523 -0.243 RESID 40 (N): N 116.176 116.176 119.112 -2.936 RESID 40 (N): HA 4.481 4.481 4.501 -0.020 RESID 40 (N): C 174.671 174.671 177.990 -3.319 RESID 40 (N): CA 55.454 55.454 56.084 -0.630 RESID 40 (N): CB 38.151 38.151 37.867 0.284 RESID 40 (N): H 7.984 7.984 8.326 -0.342 RESID 41 (Q): N 118.030 118.030 119.161 -1.131 RESID 41 (Q): HA 4.200 4.200 4.144 0.056 RESID 41 (Q): C 173.354 173.354 178.143 -4.789 RESID 41 (Q): H 8.196 8.196 7.873 0.323 RESID 42 (L): N 118.337 118.337 120.187 -1.850 RESID 42 (L): HA 4.249 4.249 4.220 0.029 RESID 42 (L): C 173.258 173.258 178.522 -5.264 RESID 42 (L): CA 55.718 55.718 57.413 -1.695 RESID 42 (L): CB 41.275 41.275 42.263 -0.988 RESID 42 (L): H 8.538 8.538 8.028 0.510 RESID 43 (Q): N 117.142 117.142 117.222 -0.080 RESID 43 (Q): HA 4.257 4.257 4.242 0.015 RESID 43 (Q): C 175.786 175.786 176.255 -0.469 RESID 43 (Q): CA 56.695 56.695 56.154 0.541 RESID 43 (Q): H 7.791 7.791 8.036 -0.245 RESID 44 (N): N 116.521 116.521 115.808 0.713 RESID 44 (N): HA 4.733 4.733 4.376 0.357 RESID 44 (N): C 177.180 177.180 175.249 1.931 RESID 44 (N): CA 52.800 52.800 53.951 -1.151 RESID 44 (N): CB 38.296 38.296 37.436 0.860 RESID 44 (N): H 7.851 7.851 8.202 -0.351 RESID 45 (L): N 121.384 121.384 116.410 4.974 RESID 45 (L): HA 4.380 4.380 4.337 0.043 RESID 45 (L): C 175.838 175.838 177.035 -1.197 RESID 45 (L): CA 54.554 54.554 56.215 -1.661 RESID 45 (L): CB 41.577 41.577 42.701 -1.124 RESID 45 (L): H 7.752 7.752 8.433 -0.681 N HA C CA CB H RESID 4 (M): -2.936 0.315 1.364 -1.138 -0.192 0.627 RESID 5 (T): 1.058 -0.168 4.984 -0.073 -1.736 -0.066 RESID 6 (C): 2.338 -0.214 -1.446 -0.130 -0.305 -0.318 RESID 7 (Q): 5.576 -0.236 0.580 0.891 0.258 -0.232 RESID 8 (V): -1.159 -0.014 -1.758 0.157 0.275 1.575 RESID 9 (T): 7.535 -0.024 -0.456 -0.415 1.004 2.749 RESID 10 (G): -1.085 ----- 4.725 0.007 ----- 0.017 RESID 11 (E): -1.025 -0.299 0.293 0.070 -1.283 -0.145 RESID 12 (V): 5.983 -0.133 1.391 0.284 -2.616 0.629 RESID 13 (S): -3.330 -0.395 3.327 0.566 -1.425 -1.071 RESID 14 (D): 4.690 0.085 -0.209 -0.296 -1.070 0.455 RESID 15 (D): -3.390 -0.162 0.448 -0.995 0.519 0.625 RESID 16 (N): 0.033 0.006 3.518 -0.959 -1.494 -0.480 RESID 17 (L): -3.162 -0.181 -0.333 0.005 -1.579 0.765 RESID 18 (K): 2.537 -0.035 1.294 -0.016 -2.154 0.560 RESID 19 (L): 3.152 0.462 -2.516 -2.237 0.819 0.563 RESID 20 (A): 1.847 -0.382 -4.269 -0.764 -2.371 2.842 RESID 21 (G): -0.832 ----- 1.499 -1.658 ----- -0.712 RESID 22 (G): -3.694 ----- 2.971 -1.444 ----- -0.572 RESID 23 (K): -0.442 -0.254 -0.379 0.201 -0.084 -1.085 RESID 24 (L): -0.508 0.082 5.130 -0.685 0.651 0.095 RESID 25 (V): 5.326 0.764 1.695 -2.564 0.302 0.371 RESID 26 (L): -3.699 1.105 0.145 -2.892 3.310 0.180 RESID 27 (S): 1.594 -0.069 1.941 -0.619 0.559 2.538 RESID 28 (K): 0.525 -0.104 -5.217 0.826 -1.255 0.298 RESID 29 (E): -0.398 0.040 -6.930 1.062 -1.327 1.027 RESID 30 (G): 1.299 ----- 1.865 -0.976 ----- 0.446 RESID 31 (A): -1.124 -0.112 -6.108 -0.447 -1.210 0.725 RESID 32 (E): -0.757 -0.056 -6.540 -0.011 -0.351 -0.039 RESID 33 (Q): 0.137 -0.020 -5.663 0.844 -1.154 0.145 RESID 34 (I): -2.856 0.371 -3.692 -3.993 -2.315 0.107 RESID 35 (I): 0.428 -0.059 -3.636 1.969 -0.013 0.407 RESID 36 (S): -2.996 0.196 -1.392 -1.213 -0.760 -0.813 RESID 37 (E): 0.399 0.100 -6.773 0.436 0.385 0.314 RESID 38 (I): -1.787 -0.226 -3.800 0.325 -0.439 0.219 RESID 39 (Q): -1.615 0.086 -5.222 -0.861 -1.424 -0.243 RESID 40 (N): -2.936 -0.020 -3.319 -0.630 0.284 -0.342 RESID 41 (Q): -1.131 0.056 -4.789 ----- ----- 0.323 RESID 42 (L): -1.850 0.029 -5.264 -1.695 -0.988 0.510 RESID 43 (Q): -0.080 0.015 -0.469 0.541 ----- -0.245 RESID 44 (N): 0.713 0.357 1.931 -1.151 0.860 -0.351 RESID 45 (L): 4.974 0.043 -1.197 -1.661 -1.124 -0.681 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 42 Average Difference: -0.175 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 47 Average Difference: -0.002 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 3.514 ppm Count: 43 Average Difference: 0.928 +/- 3.429 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 42 Average Difference: 0.564 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.519 ppm Count: 37 Average Difference: 0.393 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.913 ppm Count: 42 Average Difference: -0.279 +/- 0.879 ppm