For BMRB entry 25804: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.790 -1.165 RESID 2 (D): HA 4.778 4.778 4.797 -0.019 RESID 2 (D): CA 52.775 52.775 53.904 -1.129 RESID 2 (D): CB 37.967 37.967 39.425 -1.458 RESID 2 (D): H 8.669 8.669 8.592 0.077 RESID 3 (C): N 113.713 113.713 115.656 -1.943 RESID 3 (C): HA 4.790 4.790 4.504 0.286 RESID 3 (C): CA 53.912 53.912 57.056 -3.144 RESID 3 (C): CB 43.345 43.345 29.887 13.458 RESID 3 (C): H 7.661 7.661 7.835 -0.174 RESID 4 (Q): N 118.330 118.330 118.482 -0.152 RESID 4 (Q): HA 4.440 4.440 4.657 -0.217 RESID 4 (Q): CB 32.094 32.094 30.994 1.100 RESID 4 (Q): H 8.770 8.770 8.422 0.348 RESID 5 (E): N 120.832 120.832 121.252 -0.420 RESID 5 (E): HA 4.043 4.043 4.158 -0.115 RESID 5 (E): CA 53.922 53.922 57.076 -3.154 RESID 5 (E): CB 29.327 29.327 30.507 -1.180 RESID 5 (E): H 7.629 7.629 8.824 -1.195 RESID 6 (K): N 119.543 119.543 118.933 0.610 RESID 6 (K): HA 3.151 3.151 4.034 -0.883 RESID 6 (K): CA 59.015 59.015 59.149 -0.134 RESID 6 (K): CB 32.388 32.388 32.154 0.234 RESID 6 (K): H 7.670 7.670 8.600 -0.930 RESID 7 (W): N 115.545 115.545 117.824 -2.279 RESID 7 (W): HA 4.048 4.048 4.761 -0.713 RESID 7 (W): CA 58.717 58.717 56.234 2.483 RESID 7 (W): CB 27.295 27.295 28.434 -1.139 RESID 7 (W): H 8.913 8.913 8.150 0.763 RESID 8 (E): N 115.184 115.184 118.956 -3.772 RESID 8 (E): HA 4.413 4.413 4.173 0.240 RESID 8 (E): CB 29.536 29.536 29.539 -0.003 RESID 8 (E): H 7.779 7.779 7.481 0.298 RESID 9 (Y): N 118.021 118.021 116.357 1.664 RESID 9 (Y): HA 4.924 4.924 4.568 0.356 RESID 9 (Y): CA 59.058 59.058 59.695 -0.637 RESID 9 (Y): CB 39.219 39.219 40.404 -1.185 RESID 9 (Y): H 7.863 7.863 8.513 -0.650 RESID 10 (C): HA 4.933 4.933 4.223 0.710 RESID 10 (C): CA 54.821 54.821 59.193 -4.372 RESID 10 (C): CB 40.569 40.569 25.859 14.710 RESID 10 (C): H 8.273 8.273 8.280 -0.007 RESID 11 (I): N 115.502 115.502 123.963 -8.461 RESID 11 (I): HA 4.410 4.410 4.547 -0.137 RESID 11 (I): CB 42.112 42.112 39.777 2.335 RESID 11 (I): H 8.313 8.313 8.062 0.251 RESID 12 (V): HA 4.521 4.521 4.101 0.420 RESID 12 (V): CA 57.736 57.736 60.003 -2.267 RESID 12 (V): CB 34.704 34.704 31.457 3.247 RESID 12 (V): H 8.218 8.218 8.009 0.209 RESID 13 (P): HA 4.119 4.119 2.864 1.255 RESID 13 (P): CA 64.402 64.402 62.857 1.545 RESID 13 (P): CB 31.742 31.742 30.448 1.294 RESID 14 (I): HA 4.117 4.117 4.462 -0.345 RESID 14 (I): CA 55.871 55.871 58.812 -2.941 RESID 14 (I): CB 42.329 42.329 40.564 1.765 RESID 14 (I): H 7.703 7.703 7.448 0.255 RESID 16 (G): N 106.027 106.027 114.502 -8.475 RESID 16 (G): CA 45.406 45.406 45.347 0.059 RESID 16 (G): H 7.983 7.983 8.625 -0.642 RESID 17 (F): HA 4.509 4.509 4.660 -0.151 RESID 17 (F): CB 39.503 39.503 39.881 -0.378 RESID 17 (F): H 7.690 7.690 7.568 0.122 RESID 18 (V): HA 4.893 4.893 4.232 0.661 RESID 18 (V): CA 58.728 58.728 61.578 -2.850 RESID 18 (V): CB 35.994 35.994 32.342 3.652 RESID 18 (V): H 7.549 7.549 8.325 -0.776 RESID 19 (Y): HA 4.419 4.419 5.139 -0.720 RESID 19 (Y): CB 39.210 39.210 39.528 -0.318 RESID 19 (Y): H 7.528 7.528 7.903 -0.375 RESID 20 (C): HA 4.912 4.912 4.939 -0.027 RESID 20 (C): CA 55.045 55.045 57.021 -1.976 RESID 20 (C): CB 40.529 40.529 27.262 13.267 RESID 20 (C): H 8.399 8.399 8.643 -0.244 RESID 21 (C): N 121.142 121.142 123.815 -2.673 RESID 21 (C): HA 4.628 4.628 4.344 0.284 RESID 21 (C): CA 53.306 53.306 59.604 -6.298 RESID 21 (C): CB 37.726 37.726 26.367 11.359 RESID 21 (C): H 9.291 9.291 8.697 0.594 RESID 22 (P): HA 4.216 4.216 4.359 -0.143 RESID 22 (P): CA 64.242 64.242 64.434 -0.192 RESID 22 (P): CB 31.749 31.749 31.909 -0.160 RESID 23 (G): N 111.521 111.521 109.546 1.975 RESID 23 (G): CA 44.618 44.618 44.830 -0.211 RESID 23 (G): H 8.603 8.603 8.584 0.019 RESID 24 (L): N 119.440 119.440 120.048 -0.608 RESID 24 (L): HA 4.706 4.706 4.987 -0.281 RESID 24 (L): CA 52.692 52.692 53.356 -0.664 RESID 24 (L): CB 44.385 44.385 44.836 -0.451 RESID 24 (L): H 7.774 7.774 7.402 0.372 RESID 25 (I): N 114.487 114.487 116.473 -1.986 RESID 25 (I): HA 4.438 4.438 4.588 -0.150 RESID 25 (I): CB 42.336 42.336 39.705 2.631 RESID 25 (I): H 8.265 8.265 8.613 -0.348 RESID 26 (C): N 123.741 123.741 125.784 -2.043 RESID 26 (C): HA 4.624 4.624 4.731 -0.107 RESID 26 (C): CA 55.914 55.914 58.696 -2.781 RESID 26 (C): CB 39.778 39.778 26.552 13.226 RESID 26 (C): H 8.668 8.668 8.752 -0.084 RESID 27 (G): N 118.253 118.253 114.854 3.399 RESID 27 (G): CA 43.012 43.012 46.253 -3.241 RESID 27 (G): H 8.330 8.330 8.986 -0.656 RESID 28 (P): HA 4.490 4.490 4.348 0.142 RESID 28 (P): CA 62.587 62.587 65.458 -2.871 RESID 28 (P): CB 27.868 27.868 31.907 -4.039 RESID 29 (F): N 110.773 110.773 112.084 -1.311 RESID 29 (F): HA 3.643 3.643 4.454 -0.811 RESID 29 (F): CA 50.361 50.361 57.377 -7.016 RESID 29 (F): CB 37.549 37.549 39.732 -2.183 RESID 29 (F): H 8.257 8.257 8.131 0.126 RESID 30 (V): N 108.125 108.125 111.904 -3.779 RESID 30 (V): HA 4.998 4.998 4.421 0.577 RESID 30 (V): CA 58.219 58.219 59.161 -0.942 RESID 30 (V): CB 36.646 36.646 33.587 3.059 RESID 30 (V): H 6.842 6.842 7.473 -0.631 RESID 31 (C): N 121.703 121.703 117.531 4.172 RESID 31 (C): HA 4.931 4.931 5.246 -0.315 RESID 31 (C): CA 55.292 55.292 59.299 -4.007 RESID 31 (C): CB 40.733 40.733 27.264 13.469 RESID 31 (C): H 8.515 8.515 8.026 0.489 N HA C CA CB H RESID 3 (C): -1.943 0.286 ----- -3.144 13.458 -0.174 RESID 4 (Q): -0.152 -0.217 ----- ----- 1.100 0.348 RESID 5 (E): -0.420 -0.115 ----- -3.154 -1.180 -1.195 RESID 6 (K): 0.610 -0.883 ----- -0.134 0.234 -0.930 RESID 7 (W): -2.279 -0.713 ----- 2.483 -1.139 0.763 RESID 8 (E): -3.772 0.240 ----- ----- -0.003 0.298 RESID 9 (Y): 1.664 0.356 ----- -0.637 -1.185 -0.650 RESID 10 (C): ----- 0.710 ----- -4.372 14.710 -0.007 RESID 11 (I): -8.461 -0.137 ----- ----- 2.335 0.251 RESID 12 (V): ----- 0.420 ----- -2.267 3.247 0.209 RESID 13 (P): ----- 1.255 ----- 1.545 1.294 ----- RESID 14 (I): ----- -0.345 ----- -2.941 1.765 0.255 RESID 16 (G): -8.475 ----- ----- 0.059 ----- -0.642 RESID 17 (F): ----- -0.151 ----- ----- -0.378 0.122 RESID 18 (V): ----- 0.661 ----- -2.850 3.652 -0.776 RESID 19 (Y): ----- -0.720 ----- ----- -0.318 -0.375 RESID 20 (C): ----- -0.027 ----- -1.976 13.267 -0.244 RESID 21 (C): -2.673 0.284 ----- -6.298 11.359 0.594 RESID 22 (P): ----- -0.143 ----- -0.192 -0.160 ----- RESID 23 (G): 1.975 ----- ----- -0.211 ----- 0.019 RESID 24 (L): -0.608 -0.281 ----- -0.664 -0.451 0.372 RESID 25 (I): -1.986 -0.150 ----- ----- 2.631 -0.348 RESID 26 (C): -2.043 -0.107 ----- -2.781 13.226 -0.084 RESID 27 (G): 3.399 ----- ----- -3.241 ----- -0.656 RESID 28 (P): ----- 0.142 ----- -2.871 -4.039 ----- RESID 29 (F): -1.311 -0.811 ----- -7.016 -2.183 0.126 RESID 30 (V): -3.779 0.577 ----- -0.942 3.059 -0.631 RESID 31 (C): 4.172 -0.315 ----- -4.007 13.469 0.489 DATA CS_STAT_INFO N RMS: 3.523 ppm Count: 19 Average Difference: 1.434 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 32 Average Difference: 0.006 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.006 ppm Count: 23 Average Difference: 2.032 +/- 2.265 ppm DATA CS_STAT_INFO CB RMS: 6.617 ppm Count: 26 Average Difference: -3.320 +/- 5.837 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 26 Average Difference: 0.107 +/- 0.504 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.721 -1.096 RESID 2 (D): HA 4.778 4.778 4.633 0.145 RESID 2 (D): CA 52.775 52.775 54.892 -2.118 RESID 2 (D): CB 37.967 37.967 40.646 -2.679 RESID 2 (D): H 8.669 8.669 8.504 0.165 RESID 3 (C): N 113.713 113.713 119.605 -5.892 RESID 3 (C): HA 4.790 4.790 5.045 -0.255 RESID 3 (C): CA 53.912 53.912 56.680 -2.768 RESID 3 (C): CB 43.345 43.345 30.675 12.670 RESID 3 (C): H 7.661 7.661 8.038 -0.377 RESID 4 (Q): N 118.330 118.330 118.943 -0.613 RESID 4 (Q): HA 4.440 4.440 4.659 -0.219 RESID 4 (Q): CB 32.094 32.094 31.043 1.051 RESID 4 (Q): H 8.770 8.770 8.520 0.250 RESID 5 (E): N 120.832 120.832 121.019 -0.187 RESID 5 (E): HA 4.043 4.043 4.168 -0.125 RESID 5 (E): CA 53.922 53.922 57.215 -3.293 RESID 5 (E): CB 29.327 29.327 30.454 -1.127 RESID 5 (E): H 7.629 7.629 8.827 -1.198 RESID 6 (K): N 119.543 119.543 120.457 -0.914 RESID 6 (K): HA 3.151 3.151 4.046 -0.895 RESID 6 (K): CA 59.015 59.015 59.117 -0.102 RESID 6 (K): CB 32.388 32.388 32.286 0.102 RESID 6 (K): H 7.670 7.670 8.653 -0.983 RESID 7 (W): N 115.545 115.545 118.453 -2.908 RESID 7 (W): HA 4.048 4.048 4.691 -0.643 RESID 7 (W): CA 58.717 58.717 56.529 2.188 RESID 7 (W): CB 27.295 27.295 28.817 -1.522 RESID 7 (W): H 8.913 8.913 7.967 0.946 RESID 8 (E): N 115.184 115.184 117.278 -2.094 RESID 8 (E): HA 4.413 4.413 4.225 0.188 RESID 8 (E): CB 29.536 29.536 30.558 -1.022 RESID 8 (E): H 7.779 7.779 7.271 0.508 RESID 9 (Y): N 118.021 118.021 118.206 -0.185 RESID 9 (Y): HA 4.924 4.924 4.451 0.473 RESID 9 (Y): CA 59.058 59.058 60.051 -0.993 RESID 9 (Y): CB 39.219 39.219 38.435 0.784 RESID 9 (Y): H 7.863 7.863 8.486 -0.623 RESID 10 (C): HA 4.933 4.933 4.243 0.690 RESID 10 (C): CA 54.821 54.821 59.091 -4.270 RESID 10 (C): CB 40.569 40.569 26.426 14.143 RESID 10 (C): H 8.273 8.273 8.353 -0.080 RESID 11 (I): N 115.502 115.502 117.070 -1.568 RESID 11 (I): HA 4.410 4.410 4.321 0.089 RESID 11 (I): CB 42.112 42.112 39.529 2.583 RESID 11 (I): H 8.313 8.313 7.472 0.841 RESID 12 (V): HA 4.521 4.521 4.266 0.255 RESID 12 (V): CA 57.736 57.736 60.129 -2.393 RESID 12 (V): CB 34.704 34.704 32.134 2.570 RESID 12 (V): H 8.218 8.218 8.194 0.024 RESID 13 (P): HA 4.119 4.119 4.612 -0.493 RESID 13 (P): CA 64.402 64.402 63.302 1.100 RESID 13 (P): CB 31.742 31.742 32.741 -0.999 RESID 14 (I): HA 4.117 4.117 4.265 -0.148 RESID 14 (I): CA 55.871 55.871 59.897 -4.026 RESID 14 (I): CB 42.329 42.329 41.647 0.682 RESID 14 (I): H 7.703 7.703 7.256 0.447 RESID 16 (G): N 106.027 106.027 113.137 -7.110 RESID 16 (G): CA 45.406 45.406 44.730 0.676 RESID 16 (G): H 7.983 7.983 8.483 -0.500 RESID 17 (F): HA 4.509 4.509 4.701 -0.192 RESID 17 (F): CB 39.503 39.503 40.328 -0.825 RESID 17 (F): H 7.690 7.690 7.396 0.294 RESID 18 (V): HA 4.893 4.893 4.226 0.667 RESID 18 (V): CA 58.728 58.728 59.971 -1.243 RESID 18 (V): CB 35.994 35.994 35.441 0.553 RESID 18 (V): H 7.549 7.549 8.161 -0.612 RESID 19 (Y): HA 4.419 4.419 4.423 -0.004 RESID 19 (Y): CB 39.210 39.210 38.845 0.365 RESID 19 (Y): H 7.528 7.528 8.093 -0.565 RESID 20 (C): HA 4.912 4.912 4.684 0.228 RESID 20 (C): CA 55.045 55.045 57.451 -2.406 RESID 20 (C): CB 40.529 40.529 26.983 13.546 RESID 20 (C): H 8.399 8.399 8.790 -0.391 RESID 21 (C): N 121.142 121.142 122.374 -1.232 RESID 21 (C): HA 4.628 4.628 4.444 0.184 RESID 21 (C): CA 53.306 53.306 59.912 -6.606 RESID 21 (C): CB 37.726 37.726 26.170 11.556 RESID 21 (C): H 9.291 9.291 8.843 0.448 RESID 22 (P): HA 4.216 4.216 4.304 -0.088 RESID 22 (P): CA 64.242 64.242 64.422 -0.180 RESID 22 (P): CB 31.749 31.749 31.748 0.001 RESID 23 (G): N 111.521 111.521 109.919 1.602 RESID 23 (G): CA 44.618 44.618 44.766 -0.148 RESID 23 (G): H 8.603 8.603 8.543 0.060 RESID 24 (L): N 119.440 119.440 120.720 -1.280 RESID 24 (L): HA 4.706 4.706 4.858 -0.152 RESID 24 (L): CA 52.692 52.692 53.614 -0.922 RESID 24 (L): CB 44.385 44.385 44.254 0.131 RESID 24 (L): H 7.774 7.774 7.345 0.429 RESID 25 (I): N 114.487 114.487 115.651 -1.164 RESID 25 (I): HA 4.438 4.438 4.582 -0.144 RESID 25 (I): CB 42.336 42.336 40.885 1.451 RESID 25 (I): H 8.265 8.265 8.858 -0.593 RESID 26 (C): N 123.741 123.741 126.440 -2.699 RESID 26 (C): HA 4.624 4.624 4.824 -0.200 RESID 26 (C): CA 55.914 55.914 58.580 -2.666 RESID 26 (C): CB 39.778 39.778 25.356 14.422 RESID 26 (C): H 8.668 8.668 8.724 -0.056 RESID 27 (G): N 118.253 118.253 116.078 2.175 RESID 27 (G): CA 43.012 43.012 45.928 -2.916 RESID 27 (G): H 8.330 8.330 8.592 -0.262 RESID 28 (P): HA 4.490 4.490 4.342 0.148 RESID 28 (P): CA 62.587 62.587 63.720 -1.133 RESID 28 (P): CB 27.868 27.868 31.947 -4.079 RESID 29 (F): N 110.773 110.773 115.387 -4.614 RESID 29 (F): HA 3.643 3.643 4.628 -0.985 RESID 29 (F): CA 50.361 50.361 58.235 -7.874 RESID 29 (F): CB 37.549 37.549 40.294 -2.745 RESID 29 (F): H 8.257 8.257 7.984 0.273 RESID 30 (V): N 108.125 108.125 115.571 -7.446 RESID 30 (V): HA 4.998 4.998 4.689 0.309 RESID 30 (V): CA 58.219 58.219 59.767 -1.548 RESID 30 (V): CB 36.646 36.646 35.360 1.286 RESID 30 (V): H 6.842 6.842 7.666 -0.824 RESID 31 (C): N 121.703 121.703 118.295 3.408 RESID 31 (C): HA 4.931 4.931 5.277 -0.346 RESID 31 (C): CA 55.292 55.292 58.680 -3.388 RESID 31 (C): CB 40.733 40.733 27.317 13.416 RESID 31 (C): H 8.515 8.515 8.156 0.359 N HA C CA CB H RESID 3 (C): -5.892 -0.255 ----- -2.768 12.670 -0.377 RESID 4 (Q): -0.613 -0.219 ----- ----- 1.051 0.250 RESID 5 (E): -0.187 -0.125 ----- -3.293 -1.127 -1.198 RESID 6 (K): -0.914 -0.895 ----- -0.102 0.102 -0.983 RESID 7 (W): -2.908 -0.643 ----- 2.188 -1.522 0.946 RESID 8 (E): -2.094 0.188 ----- ----- -1.022 0.508 RESID 9 (Y): -0.185 0.473 ----- -0.993 0.784 -0.623 RESID 10 (C): ----- 0.690 ----- -4.270 14.143 -0.080 RESID 11 (I): -1.568 0.089 ----- ----- 2.583 0.841 RESID 12 (V): ----- 0.255 ----- -2.393 2.570 0.024 RESID 13 (P): ----- -0.493 ----- 1.100 -0.999 ----- RESID 14 (I): ----- -0.148 ----- -4.026 0.682 0.447 RESID 16 (G): -7.110 ----- ----- 0.676 ----- -0.500 RESID 17 (F): ----- -0.192 ----- ----- -0.825 0.294 RESID 18 (V): ----- 0.667 ----- -1.243 0.553 -0.612 RESID 19 (Y): ----- -0.004 ----- ----- 0.365 -0.565 RESID 20 (C): ----- 0.228 ----- -2.406 13.546 -0.391 RESID 21 (C): -1.232 0.184 ----- -6.606 11.556 0.448 RESID 22 (P): ----- -0.088 ----- -0.180 0.001 ----- RESID 23 (G): 1.602 ----- ----- -0.148 ----- 0.060 RESID 24 (L): -1.280 -0.152 ----- -0.922 0.131 0.429 RESID 25 (I): -1.164 -0.144 ----- ----- 1.451 -0.593 RESID 26 (C): -2.699 -0.200 ----- -2.666 14.422 -0.056 RESID 27 (G): 2.175 ----- ----- -2.916 ----- -0.262 RESID 28 (P): ----- 0.148 ----- -1.133 -4.079 ----- RESID 29 (F): -4.614 -0.985 ----- -7.874 -2.745 0.273 RESID 30 (V): -7.446 0.309 ----- -1.548 1.286 -0.824 RESID 31 (C): 3.408 -0.346 ----- -3.388 13.416 0.359 DATA CS_STAT_INFO N RMS: 3.328 ppm Count: 19 Average Difference: 1.780 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 32 Average Difference: 0.028 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.059 ppm Count: 23 Average Difference: 2.045 +/- 2.327 ppm DATA CS_STAT_INFO CB RMS: 6.572 ppm Count: 26 Average Difference: -2.935 +/- 5.996 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 26 Average Difference: 0.078 +/- 0.559 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 123.571 -1.946 RESID 2 (D): HA 4.778 4.778 5.048 -0.270 RESID 2 (D): CA 52.775 52.775 53.497 -0.722 RESID 2 (D): CB 37.967 37.967 40.302 -2.335 RESID 2 (D): H 8.669 8.669 8.579 0.090 RESID 3 (C): N 113.713 113.713 117.109 -3.396 RESID 3 (C): HA 4.790 4.790 4.681 0.109 RESID 3 (C): CA 53.912 53.912 57.524 -3.612 RESID 3 (C): CB 43.345 43.345 30.231 13.114 RESID 3 (C): H 7.661 7.661 7.807 -0.146 RESID 4 (Q): N 118.330 118.330 119.927 -1.597 RESID 4 (Q): HA 4.440 4.440 4.617 -0.177 RESID 4 (Q): CB 32.094 32.094 30.859 1.235 RESID 4 (Q): H 8.770 8.770 7.983 0.787 RESID 5 (E): N 120.832 120.832 121.789 -0.957 RESID 5 (E): HA 4.043 4.043 4.028 0.015 RESID 5 (E): CA 53.922 53.922 57.073 -3.151 RESID 5 (E): CB 29.327 29.327 30.398 -1.071 RESID 5 (E): H 7.629 7.629 8.824 -1.195 RESID 6 (K): N 119.543 119.543 119.149 0.394 RESID 6 (K): HA 3.151 3.151 3.916 -0.765 RESID 6 (K): CA 59.015 59.015 58.735 0.280 RESID 6 (K): CB 32.388 32.388 32.176 0.212 RESID 6 (K): H 7.670 7.670 8.519 -0.849 RESID 7 (W): N 115.545 115.545 118.532 -2.987 RESID 7 (W): HA 4.048 4.048 4.685 -0.637 RESID 7 (W): CA 58.717 58.717 56.141 2.576 RESID 7 (W): CB 27.295 27.295 28.558 -1.263 RESID 7 (W): H 8.913 8.913 7.958 0.955 RESID 8 (E): N 115.184 115.184 119.241 -4.057 RESID 8 (E): HA 4.413 4.413 4.002 0.411 RESID 8 (E): CB 29.536 29.536 29.942 -0.406 RESID 8 (E): H 7.779 7.779 7.664 0.115 RESID 9 (Y): N 118.021 118.021 117.667 0.354 RESID 9 (Y): HA 4.924 4.924 4.558 0.366 RESID 9 (Y): CA 59.058 59.058 59.199 -0.141 RESID 9 (Y): CB 39.219 39.219 38.918 0.301 RESID 9 (Y): H 7.863 7.863 7.921 -0.058 RESID 10 (C): HA 4.933 4.933 4.082 0.851 RESID 10 (C): CA 54.821 54.821 58.540 -3.719 RESID 10 (C): CB 40.569 40.569 26.362 14.207 RESID 10 (C): H 8.273 8.273 7.877 0.396 RESID 11 (I): N 115.502 115.502 127.876 -12.374 RESID 11 (I): HA 4.410 4.410 4.314 0.096 RESID 11 (I): CB 42.112 42.112 40.422 1.690 RESID 11 (I): H 8.313 8.313 7.900 0.413 RESID 12 (V): HA 4.521 4.521 4.775 -0.254 RESID 12 (V): CA 57.736 57.736 60.061 -2.325 RESID 12 (V): CB 34.704 34.704 31.858 2.846 RESID 12 (V): H 8.218 8.218 8.757 -0.539 RESID 13 (P): HA 4.119 4.119 4.502 -0.383 RESID 13 (P): CA 64.402 64.402 64.048 0.354 RESID 13 (P): CB 31.742 31.742 32.377 -0.635 RESID 14 (I): HA 4.117 4.117 4.413 -0.296 RESID 14 (I): CA 55.871 55.871 59.715 -3.844 RESID 14 (I): CB 42.329 42.329 42.545 -0.216 RESID 14 (I): H 7.703 7.703 7.569 0.134 RESID 16 (G): N 106.027 106.027 111.329 -5.302 RESID 16 (G): CA 45.406 45.406 44.840 0.566 RESID 16 (G): H 7.983 7.983 8.861 -0.878 RESID 17 (F): HA 4.509 4.509 4.939 -0.430 RESID 17 (F): CB 39.503 39.503 42.014 -2.511 RESID 17 (F): H 7.690 7.690 7.964 -0.274 RESID 18 (V): HA 4.893 4.893 4.600 0.293 RESID 18 (V): CA 58.728 58.728 59.120 -0.391 RESID 18 (V): CB 35.994 35.994 34.341 1.653 RESID 18 (V): H 7.549 7.549 7.512 0.037 RESID 19 (Y): HA 4.419 4.419 4.551 -0.132 RESID 19 (Y): CB 39.210 39.210 38.691 0.519 RESID 19 (Y): H 7.528 7.528 8.847 -1.319 RESID 20 (C): HA 4.912 4.912 4.524 0.388 RESID 20 (C): CA 55.045 55.045 57.763 -2.717 RESID 20 (C): CB 40.529 40.529 31.532 8.996 RESID 20 (C): H 8.399 8.399 7.779 0.620 RESID 21 (C): N 121.142 121.142 121.718 -0.576 RESID 21 (C): HA 4.628 4.628 4.400 0.228 RESID 21 (C): CA 53.306 53.306 58.804 -5.498 RESID 21 (C): CB 37.726 37.726 26.861 10.865 RESID 21 (C): H 9.291 9.291 8.552 0.739 RESID 22 (P): HA 4.216 4.216 4.180 0.036 RESID 22 (P): CA 64.242 64.242 63.894 0.348 RESID 22 (P): CB 31.749 31.749 32.319 -0.570 RESID 23 (G): N 111.521 111.521 110.514 1.007 RESID 23 (G): CA 44.618 44.618 44.924 -0.306 RESID 23 (G): H 8.603 8.603 8.397 0.206 RESID 24 (L): N 119.440 119.440 120.361 -0.921 RESID 24 (L): HA 4.706 4.706 4.766 -0.060 RESID 24 (L): CA 52.692 52.692 53.532 -0.840 RESID 24 (L): CB 44.385 44.385 44.810 -0.425 RESID 24 (L): H 7.774 7.774 7.266 0.508 RESID 25 (I): N 114.487 114.487 114.723 -0.236 RESID 25 (I): HA 4.438 4.438 4.529 -0.091 RESID 25 (I): CB 42.336 42.336 40.926 1.410 RESID 25 (I): H 8.265 8.265 8.553 -0.288 RESID 26 (C): N 123.741 123.741 125.470 -1.729 RESID 26 (C): HA 4.624 4.624 4.820 -0.196 RESID 26 (C): CA 55.914 55.914 58.434 -2.520 RESID 26 (C): CB 39.778 39.778 25.591 14.187 RESID 26 (C): H 8.668 8.668 8.664 0.004 RESID 27 (G): N 118.253 118.253 117.598 0.655 RESID 27 (G): CA 43.012 43.012 46.303 -3.291 RESID 27 (G): H 8.330 8.330 8.335 -0.005 RESID 28 (P): HA 4.490 4.490 4.471 0.019 RESID 28 (P): CA 62.587 62.587 63.925 -1.338 RESID 28 (P): CB 27.868 27.868 32.121 -4.253 RESID 29 (F): N 110.773 110.773 116.233 -5.460 RESID 29 (F): HA 3.643 3.643 4.714 -1.071 RESID 29 (F): CA 50.361 50.361 57.904 -7.543 RESID 29 (F): CB 37.549 37.549 40.837 -3.288 RESID 29 (F): H 8.257 8.257 7.974 0.283 RESID 30 (V): N 108.125 108.125 113.043 -4.918 RESID 30 (V): HA 4.998 4.998 4.481 0.517 RESID 30 (V): CA 58.219 58.219 59.964 -1.745 RESID 30 (V): CB 36.646 36.646 35.223 1.423 RESID 30 (V): H 6.842 6.842 7.570 -0.728 RESID 31 (C): N 121.703 121.703 118.690 3.013 RESID 31 (C): HA 4.931 4.931 5.154 -0.223 RESID 31 (C): CA 55.292 55.292 59.242 -3.950 RESID 31 (C): CB 40.733 40.733 27.413 13.320 RESID 31 (C): H 8.515 8.515 8.165 0.350 N HA C CA CB H RESID 3 (C): -3.396 0.109 ----- -3.612 13.114 -0.146 RESID 4 (Q): -1.597 -0.177 ----- ----- 1.235 0.787 RESID 5 (E): -0.957 0.015 ----- -3.151 -1.071 -1.195 RESID 6 (K): 0.394 -0.765 ----- 0.280 0.212 -0.849 RESID 7 (W): -2.987 -0.637 ----- 2.576 -1.263 0.955 RESID 8 (E): -4.057 0.411 ----- ----- -0.406 0.115 RESID 9 (Y): 0.354 0.366 ----- -0.141 0.301 -0.058 RESID 10 (C): ----- 0.851 ----- -3.719 14.207 0.396 RESID 11 (I): -12.374 0.096 ----- ----- 1.690 0.413 RESID 12 (V): ----- -0.254 ----- -2.325 2.846 -0.539 RESID 13 (P): ----- -0.383 ----- 0.354 -0.635 ----- RESID 14 (I): ----- -0.296 ----- -3.844 -0.216 0.134 RESID 16 (G): -5.302 ----- ----- 0.566 ----- -0.878 RESID 17 (F): ----- -0.430 ----- ----- -2.511 -0.274 RESID 18 (V): ----- 0.293 ----- -0.391 1.653 0.037 RESID 19 (Y): ----- -0.132 ----- ----- 0.519 -1.319 RESID 20 (C): ----- 0.388 ----- -2.717 8.996 0.620 RESID 21 (C): -0.576 0.228 ----- -5.498 10.865 0.739 RESID 22 (P): ----- 0.036 ----- 0.348 -0.570 ----- RESID 23 (G): 1.007 ----- ----- -0.306 ----- 0.206 RESID 24 (L): -0.921 -0.060 ----- -0.840 -0.425 0.508 RESID 25 (I): -0.236 -0.091 ----- ----- 1.410 -0.288 RESID 26 (C): -1.729 -0.196 ----- -2.520 14.187 0.004 RESID 27 (G): 0.655 ----- ----- -3.291 ----- -0.005 RESID 28 (P): ----- 0.019 ----- -1.338 -4.253 ----- RESID 29 (F): -5.460 -1.071 ----- -7.543 -3.288 0.283 RESID 30 (V): -4.918 0.517 ----- -1.745 1.423 -0.728 RESID 31 (C): 3.013 -0.223 ----- -3.950 13.320 0.350 DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 19 Average Difference: 2.160 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 32 Average Difference: 0.050 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.933 ppm Count: 23 Average Difference: 1.893 +/- 2.291 ppm DATA CS_STAT_INFO CB RMS: 6.250 ppm Count: 26 Average Difference: -2.654 +/- 5.771 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 26 Average Difference: 0.025 +/- 0.599 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.604 -0.979 RESID 2 (D): HA 4.778 4.778 4.737 0.041 RESID 2 (D): CA 52.775 52.775 54.425 -1.650 RESID 2 (D): CB 37.967 37.967 39.772 -1.805 RESID 2 (D): H 8.669 8.669 8.473 0.196 RESID 3 (C): N 113.713 113.713 120.650 -6.937 RESID 3 (C): HA 4.790 4.790 4.777 0.013 RESID 3 (C): CA 53.912 53.912 56.381 -2.469 RESID 3 (C): CB 43.345 43.345 30.823 12.522 RESID 3 (C): H 7.661 7.661 7.846 -0.185 RESID 4 (Q): N 118.330 118.330 119.878 -1.548 RESID 4 (Q): HA 4.440 4.440 4.684 -0.244 RESID 4 (Q): CB 32.094 32.094 31.363 0.731 RESID 4 (Q): H 8.770 8.770 8.308 0.462 RESID 5 (E): N 120.832 120.832 122.045 -1.213 RESID 5 (E): HA 4.043 4.043 4.201 -0.158 RESID 5 (E): CA 53.922 53.922 56.540 -2.618 RESID 5 (E): CB 29.327 29.327 30.640 -1.313 RESID 5 (E): H 7.629 7.629 8.779 -1.150 RESID 6 (K): N 119.543 119.543 119.507 0.036 RESID 6 (K): HA 3.151 3.151 3.960 -0.809 RESID 6 (K): CA 59.015 59.015 59.040 -0.025 RESID 6 (K): CB 32.388 32.388 32.062 0.326 RESID 6 (K): H 7.670 7.670 8.551 -0.881 RESID 7 (W): N 115.545 115.545 118.340 -2.795 RESID 7 (W): HA 4.048 4.048 4.693 -0.645 RESID 7 (W): CA 58.717 58.717 56.279 2.438 RESID 7 (W): CB 27.295 27.295 28.982 -1.687 RESID 7 (W): H 8.913 8.913 7.857 1.056 RESID 8 (E): N 115.184 115.184 117.815 -2.631 RESID 8 (E): HA 4.413 4.413 4.381 0.032 RESID 8 (E): CB 29.536 29.536 30.471 -0.936 RESID 8 (E): H 7.779 7.779 7.234 0.545 RESID 9 (Y): N 118.021 118.021 118.443 -0.422 RESID 9 (Y): HA 4.924 4.924 4.341 0.583 RESID 9 (Y): CA 59.058 59.058 61.577 -2.518 RESID 9 (Y): CB 39.219 39.219 38.749 0.470 RESID 9 (Y): H 7.863 7.863 8.752 -0.889 RESID 10 (C): HA 4.933 4.933 3.973 0.960 RESID 10 (C): CA 54.821 54.821 60.923 -6.102 RESID 10 (C): CB 40.569 40.569 26.508 14.061 RESID 10 (C): H 8.273 8.273 7.876 0.397 RESID 11 (I): N 115.502 115.502 121.708 -6.206 RESID 11 (I): HA 4.410 4.410 3.368 1.042 RESID 11 (I): CB 42.112 42.112 38.325 3.787 RESID 11 (I): H 8.313 8.313 7.290 1.023 RESID 12 (V): HA 4.521 4.521 4.689 -0.168 RESID 12 (V): CA 57.736 57.736 58.058 -0.322 RESID 12 (V): CB 34.704 34.704 33.434 1.270 RESID 12 (V): H 8.218 8.218 7.723 0.495 RESID 13 (P): HA 4.119 4.119 4.504 -0.385 RESID 13 (P): CA 64.402 64.402 63.876 0.526 RESID 13 (P): CB 31.742 31.742 31.753 -0.011 RESID 14 (I): HA 4.117 4.117 4.283 -0.166 RESID 14 (I): CA 55.871 55.871 58.936 -3.065 RESID 14 (I): CB 42.329 42.329 39.481 2.848 RESID 14 (I): H 7.703 7.703 7.427 0.276 RESID 16 (G): N 106.027 106.027 110.218 -4.191 RESID 16 (G): CA 45.406 45.406 44.502 0.904 RESID 16 (G): H 7.983 7.983 8.531 -0.548 RESID 17 (F): HA 4.509 4.509 4.971 -0.462 RESID 17 (F): CB 39.503 39.503 39.855 -0.352 RESID 17 (F): H 7.690 7.690 7.432 0.258 RESID 18 (V): HA 4.893 4.893 4.106 0.787 RESID 18 (V): CA 58.728 58.728 61.011 -2.283 RESID 18 (V): CB 35.994 35.994 33.663 2.331 RESID 18 (V): H 7.549 7.549 8.362 -0.813 RESID 19 (Y): HA 4.419 4.419 4.716 -0.297 RESID 19 (Y): CB 39.210 39.210 39.198 0.012 RESID 19 (Y): H 7.528 7.528 8.157 -0.629 RESID 20 (C): HA 4.912 4.912 4.819 0.093 RESID 20 (C): CA 55.045 55.045 57.037 -1.992 RESID 20 (C): CB 40.529 40.529 27.779 12.750 RESID 20 (C): H 8.399 8.399 8.766 -0.367 RESID 21 (C): N 121.142 121.142 122.627 -1.485 RESID 21 (C): HA 4.628 4.628 4.430 0.198 RESID 21 (C): CA 53.306 53.306 59.417 -6.111 RESID 21 (C): CB 37.726 37.726 26.268 11.458 RESID 21 (C): H 9.291 9.291 8.711 0.580 RESID 22 (P): HA 4.216 4.216 4.301 -0.085 RESID 22 (P): CA 64.242 64.242 64.395 -0.153 RESID 22 (P): CB 31.749 31.749 31.635 0.114 RESID 23 (G): N 111.521 111.521 110.642 0.879 RESID 23 (G): CA 44.618 44.618 44.706 -0.088 RESID 23 (G): H 8.603 8.603 8.541 0.062 RESID 24 (L): N 119.440 119.440 120.810 -1.370 RESID 24 (L): HA 4.706 4.706 4.766 -0.060 RESID 24 (L): CA 52.692 52.692 53.484 -0.792 RESID 24 (L): CB 44.385 44.385 44.269 0.116 RESID 24 (L): H 7.774 7.774 7.364 0.410 RESID 25 (I): N 114.487 114.487 117.990 -3.503 RESID 25 (I): HA 4.438 4.438 4.597 -0.159 RESID 25 (I): CB 42.336 42.336 39.849 2.487 RESID 25 (I): H 8.265 8.265 8.873 -0.608 RESID 26 (C): N 123.741 123.741 127.630 -3.889 RESID 26 (C): HA 4.624 4.624 4.944 -0.320 RESID 26 (C): CA 55.914 55.914 58.505 -2.591 RESID 26 (C): CB 39.778 39.778 25.346 14.432 RESID 26 (C): H 8.668 8.668 9.070 -0.402 RESID 27 (G): N 118.253 118.253 116.666 1.587 RESID 27 (G): CA 43.012 43.012 46.027 -3.015 RESID 27 (G): H 8.330 8.330 8.288 0.042 RESID 28 (P): HA 4.490 4.490 4.343 0.147 RESID 28 (P): CA 62.587 62.587 65.255 -2.668 RESID 28 (P): CB 27.868 27.868 31.834 -3.966 RESID 29 (F): N 110.773 110.773 111.952 -1.179 RESID 29 (F): HA 3.643 3.643 4.518 -0.875 RESID 29 (F): CA 50.361 50.361 58.185 -7.824 RESID 29 (F): CB 37.549 37.549 40.130 -2.581 RESID 29 (F): H 8.257 8.257 7.870 0.387 RESID 30 (V): N 108.125 108.125 114.118 -5.993 RESID 30 (V): HA 4.998 4.998 4.860 0.138 RESID 30 (V): CA 58.219 58.219 59.505 -1.286 RESID 30 (V): CB 36.646 36.646 34.588 2.058 RESID 30 (V): H 6.842 6.842 7.644 -0.802 RESID 31 (C): N 121.703 121.703 117.696 4.007 RESID 31 (C): HA 4.931 4.931 5.405 -0.474 RESID 31 (C): CA 55.292 55.292 58.940 -3.648 RESID 31 (C): CB 40.733 40.733 28.426 12.307 RESID 31 (C): H 8.515 8.515 8.020 0.495 N HA C CA CB H RESID 3 (C): -6.937 0.013 ----- -2.469 12.522 -0.185 RESID 4 (Q): -1.548 -0.244 ----- ----- 0.731 0.462 RESID 5 (E): -1.213 -0.158 ----- -2.618 -1.313 -1.150 RESID 6 (K): 0.036 -0.809 ----- -0.025 0.326 -0.881 RESID 7 (W): -2.795 -0.645 ----- 2.438 -1.687 1.056 RESID 8 (E): -2.631 0.032 ----- ----- -0.936 0.545 RESID 9 (Y): -0.422 0.583 ----- -2.518 0.470 -0.889 RESID 10 (C): ----- 0.960 ----- -6.102 14.061 0.397 RESID 11 (I): -6.206 1.042 ----- ----- 3.787 1.023 RESID 12 (V): ----- -0.168 ----- -0.322 1.270 0.495 RESID 13 (P): ----- -0.385 ----- 0.526 -0.011 ----- RESID 14 (I): ----- -0.166 ----- -3.065 2.848 0.276 RESID 16 (G): -4.191 ----- ----- 0.904 ----- -0.548 RESID 17 (F): ----- -0.462 ----- ----- -0.352 0.258 RESID 18 (V): ----- 0.787 ----- -2.283 2.331 -0.813 RESID 19 (Y): ----- -0.297 ----- ----- 0.012 -0.629 RESID 20 (C): ----- 0.093 ----- -1.992 12.750 -0.367 RESID 21 (C): -1.485 0.198 ----- -6.111 11.458 0.580 RESID 22 (P): ----- -0.085 ----- -0.153 0.114 ----- RESID 23 (G): 0.879 ----- ----- -0.088 ----- 0.062 RESID 24 (L): -1.370 -0.060 ----- -0.792 0.116 0.410 RESID 25 (I): -3.503 -0.159 ----- ----- 2.487 -0.608 RESID 26 (C): -3.889 -0.320 ----- -2.591 14.432 -0.402 RESID 27 (G): 1.587 ----- ----- -3.015 ----- 0.042 RESID 28 (P): ----- 0.147 ----- -2.668 -3.966 ----- RESID 29 (F): -1.179 -0.875 ----- -7.824 -2.581 0.387 RESID 30 (V): -5.993 0.138 ----- -1.286 2.058 -0.802 RESID 31 (C): 4.007 -0.474 ----- -3.648 12.307 0.495 DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 19 Average Difference: 1.991 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 32 Average Difference: 0.030 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.107 ppm Count: 23 Average Difference: 2.059 +/- 2.380 ppm DATA CS_STAT_INFO CB RMS: 6.445 ppm Count: 26 Average Difference: -3.132 +/- 5.745 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 26 Average Difference: 0.023 +/- 0.624 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.606 -0.981 RESID 2 (D): HA 4.778 4.778 4.987 -0.209 RESID 2 (D): CA 52.775 52.775 53.502 -0.727 RESID 2 (D): CB 37.967 37.967 42.229 -4.262 RESID 2 (D): H 8.669 8.669 8.545 0.124 RESID 3 (C): N 113.713 113.713 119.265 -5.552 RESID 3 (C): HA 4.790 4.790 5.373 -0.584 RESID 3 (C): CA 53.912 53.912 56.542 -2.630 RESID 3 (C): CB 43.345 43.345 31.287 12.058 RESID 3 (C): H 7.661 7.661 8.633 -0.972 RESID 4 (Q): N 118.330 118.330 119.069 -0.739 RESID 4 (Q): HA 4.440 4.440 4.703 -0.263 RESID 4 (Q): CB 32.094 32.094 31.575 0.520 RESID 4 (Q): H 8.770 8.770 8.646 0.124 RESID 5 (E): N 120.832 120.832 121.143 -0.311 RESID 5 (E): HA 4.043 4.043 4.155 -0.113 RESID 5 (E): CA 53.922 53.922 57.303 -3.381 RESID 5 (E): CB 29.327 29.327 30.844 -1.517 RESID 5 (E): H 7.629 7.629 8.824 -1.195 RESID 6 (K): N 119.543 119.543 118.963 0.580 RESID 6 (K): HA 3.151 3.151 4.005 -0.854 RESID 6 (K): CA 59.015 59.015 59.056 -0.041 RESID 6 (K): CB 32.388 32.388 32.087 0.301 RESID 6 (K): H 7.670 7.670 8.584 -0.914 RESID 7 (W): N 115.545 115.545 118.268 -2.723 RESID 7 (W): HA 4.048 4.048 4.760 -0.712 RESID 7 (W): CA 58.717 58.717 55.827 2.890 RESID 7 (W): CB 27.295 27.295 28.470 -1.175 RESID 7 (W): H 8.913 8.913 7.987 0.926 RESID 8 (E): N 115.184 115.184 118.550 -3.366 RESID 8 (E): HA 4.413 4.413 4.308 0.105 RESID 8 (E): CB 29.536 29.536 30.384 -0.849 RESID 8 (E): H 7.779 7.779 7.452 0.327 RESID 9 (Y): N 118.021 118.021 117.630 0.391 RESID 9 (Y): HA 4.924 4.924 4.479 0.445 RESID 9 (Y): CA 59.058 59.058 60.602 -1.544 RESID 9 (Y): CB 39.219 39.219 38.762 0.457 RESID 9 (Y): H 7.863 7.863 8.702 -0.839 RESID 10 (C): HA 4.933 4.933 4.080 0.853 RESID 10 (C): CA 54.821 54.821 60.661 -5.840 RESID 10 (C): CB 40.569 40.569 26.864 13.704 RESID 10 (C): H 8.273 8.273 8.096 0.177 RESID 11 (I): N 115.502 115.502 120.430 -4.928 RESID 11 (I): HA 4.410 4.410 4.716 -0.306 RESID 11 (I): CB 42.112 42.112 39.803 2.309 RESID 11 (I): H 8.313 8.313 8.043 0.270 RESID 12 (V): HA 4.521 4.521 4.528 -0.007 RESID 12 (V): CA 57.736 57.736 58.094 -0.358 RESID 12 (V): CB 34.704 34.704 32.025 2.679 RESID 12 (V): H 8.218 8.218 8.112 0.106 RESID 13 (P): HA 4.119 4.119 4.577 -0.458 RESID 13 (P): CA 64.402 64.402 64.035 0.367 RESID 13 (P): CB 31.742 31.742 31.646 0.096 RESID 14 (I): HA 4.117 4.117 4.295 -0.178 RESID 14 (I): CA 55.871 55.871 59.340 -3.469 RESID 14 (I): CB 42.329 42.329 39.921 2.408 RESID 14 (I): H 7.703 7.703 7.109 0.594 RESID 16 (G): N 106.027 106.027 107.636 -1.609 RESID 16 (G): CA 45.406 45.406 44.828 0.578 RESID 16 (G): H 7.983 7.983 8.453 -0.470 RESID 17 (F): HA 4.509 4.509 4.112 0.397 RESID 17 (F): CB 39.503 39.503 39.165 0.338 RESID 17 (F): H 7.690 7.690 7.872 -0.182 RESID 18 (V): HA 4.893 4.893 4.187 0.706 RESID 18 (V): CA 58.728 58.728 60.449 -1.721 RESID 18 (V): CB 35.994 35.994 33.083 2.911 RESID 18 (V): H 7.549 7.549 7.925 -0.376 RESID 19 (Y): HA 4.419 4.419 4.866 -0.447 RESID 19 (Y): CB 39.210 39.210 41.092 -1.882 RESID 19 (Y): H 7.528 7.528 8.341 -0.813 RESID 20 (C): HA 4.912 4.912 4.761 0.151 RESID 20 (C): CA 55.045 55.045 59.524 -4.479 RESID 20 (C): CB 40.529 40.529 26.922 13.607 RESID 20 (C): H 8.399 8.399 8.845 -0.446 RESID 21 (C): N 121.142 121.142 124.492 -3.350 RESID 21 (C): HA 4.628 4.628 4.455 0.173 RESID 21 (C): CA 53.306 53.306 58.929 -5.623 RESID 21 (C): CB 37.726 37.726 26.504 11.222 RESID 21 (C): H 9.291 9.291 8.788 0.503 RESID 22 (P): HA 4.216 4.216 4.313 -0.097 RESID 22 (P): CA 64.242 64.242 64.374 -0.132 RESID 22 (P): CB 31.749 31.749 31.857 -0.108 RESID 23 (G): N 111.521 111.521 109.586 1.935 RESID 23 (G): CA 44.618 44.618 44.757 -0.139 RESID 23 (G): H 8.603 8.603 8.544 0.058 RESID 24 (L): N 119.440 119.440 120.460 -1.020 RESID 24 (L): HA 4.706 4.706 4.830 -0.124 RESID 24 (L): CA 52.692 52.692 53.581 -0.889 RESID 24 (L): CB 44.385 44.385 44.833 -0.448 RESID 24 (L): H 7.774 7.774 7.347 0.427 RESID 25 (I): N 114.487 114.487 115.651 -1.164 RESID 25 (I): HA 4.438 4.438 4.560 -0.122 RESID 25 (I): CB 42.336 42.336 41.154 1.182 RESID 25 (I): H 8.265 8.265 8.666 -0.401 RESID 26 (C): N 123.741 123.741 125.231 -1.490 RESID 26 (C): HA 4.624 4.624 5.024 -0.400 RESID 26 (C): CA 55.914 55.914 58.039 -2.125 RESID 26 (C): CB 39.778 39.778 25.580 14.198 RESID 26 (C): H 8.668 8.668 8.606 0.062 RESID 27 (G): N 118.253 118.253 116.809 1.444 RESID 27 (G): CA 43.012 43.012 46.255 -3.243 RESID 27 (G): H 8.330 8.330 8.258 0.072 RESID 28 (P): HA 4.490 4.490 4.294 0.196 RESID 28 (P): CA 62.587 62.587 63.471 -0.884 RESID 28 (P): CB 27.868 27.868 31.717 -3.849 RESID 29 (F): N 110.773 110.773 112.463 -1.690 RESID 29 (F): HA 3.643 3.643 4.701 -1.058 RESID 29 (F): CA 50.361 50.361 58.011 -7.650 RESID 29 (F): CB 37.549 37.549 40.285 -2.736 RESID 29 (F): H 8.257 8.257 7.820 0.437 RESID 30 (V): N 108.125 108.125 113.532 -5.407 RESID 30 (V): HA 4.998 4.998 4.531 0.467 RESID 30 (V): CA 58.219 58.219 59.261 -1.042 RESID 30 (V): CB 36.646 36.646 34.023 2.623 RESID 30 (V): H 6.842 6.842 7.574 -0.732 RESID 31 (C): N 121.703 121.703 118.536 3.167 RESID 31 (C): HA 4.931 4.931 5.404 -0.473 RESID 31 (C): CA 55.292 55.292 58.442 -3.150 RESID 31 (C): CB 40.733 40.733 28.052 12.681 RESID 31 (C): H 8.515 8.515 8.218 0.297 N HA C CA CB H RESID 3 (C): -5.552 -0.584 ----- -2.630 12.058 -0.972 RESID 4 (Q): -0.739 -0.263 ----- ----- 0.520 0.124 RESID 5 (E): -0.311 -0.113 ----- -3.381 -1.517 -1.195 RESID 6 (K): 0.580 -0.854 ----- -0.041 0.301 -0.914 RESID 7 (W): -2.723 -0.712 ----- 2.890 -1.175 0.926 RESID 8 (E): -3.366 0.105 ----- ----- -0.849 0.327 RESID 9 (Y): 0.391 0.445 ----- -1.544 0.457 -0.839 RESID 10 (C): ----- 0.853 ----- -5.840 13.704 0.177 RESID 11 (I): -4.928 -0.306 ----- ----- 2.309 0.270 RESID 12 (V): ----- -0.007 ----- -0.358 2.679 0.106 RESID 13 (P): ----- -0.458 ----- 0.367 0.096 ----- RESID 14 (I): ----- -0.178 ----- -3.469 2.408 0.594 RESID 16 (G): -1.609 ----- ----- 0.578 ----- -0.470 RESID 17 (F): ----- 0.397 ----- ----- 0.338 -0.182 RESID 18 (V): ----- 0.706 ----- -1.721 2.911 -0.376 RESID 19 (Y): ----- -0.447 ----- ----- -1.882 -0.813 RESID 20 (C): ----- 0.151 ----- -4.479 13.607 -0.446 RESID 21 (C): -3.350 0.173 ----- -5.623 11.222 0.503 RESID 22 (P): ----- -0.097 ----- -0.132 -0.108 ----- RESID 23 (G): 1.935 ----- ----- -0.139 ----- 0.058 RESID 24 (L): -1.020 -0.124 ----- -0.889 -0.448 0.427 RESID 25 (I): -1.164 -0.122 ----- ----- 1.182 -0.401 RESID 26 (C): -1.490 -0.400 ----- -2.125 14.198 0.062 RESID 27 (G): 1.444 ----- ----- -3.243 ----- 0.072 RESID 28 (P): ----- 0.196 ----- -0.884 -3.849 ----- RESID 29 (F): -1.690 -1.058 ----- -7.650 -2.736 0.437 RESID 30 (V): -5.407 0.467 ----- -1.042 2.623 -0.732 RESID 31 (C): 3.167 -0.473 ----- -3.150 12.681 0.297 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 19 Average Difference: 1.411 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 32 Average Difference: 0.076 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.073 ppm Count: 23 Average Difference: 1.967 +/- 2.414 ppm DATA CS_STAT_INFO CB RMS: 6.478 ppm Count: 26 Average Difference: -2.941 +/- 5.886 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 26 Average Difference: 0.109 +/- 0.557 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 124.898 -3.273 RESID 2 (D): HA 4.778 4.778 4.789 -0.011 RESID 2 (D): CA 52.775 52.775 53.978 -1.203 RESID 2 (D): CB 37.967 37.967 41.101 -3.134 RESID 2 (D): H 8.669 8.669 8.515 0.154 RESID 3 (C): N 113.713 113.713 119.865 -6.152 RESID 3 (C): HA 4.790 4.790 5.123 -0.333 RESID 3 (C): CA 53.912 53.912 55.931 -2.019 RESID 3 (C): CB 43.345 43.345 31.119 12.226 RESID 3 (C): H 7.661 7.661 7.998 -0.337 RESID 4 (Q): N 118.330 118.330 117.733 0.597 RESID 4 (Q): HA 4.440 4.440 4.747 -0.307 RESID 4 (Q): CB 32.094 32.094 30.919 1.175 RESID 4 (Q): H 8.770 8.770 8.826 -0.056 RESID 5 (E): N 120.832 120.832 120.916 -0.084 RESID 5 (E): HA 4.043 4.043 4.185 -0.142 RESID 5 (E): CA 53.922 53.922 57.117 -3.195 RESID 5 (E): CB 29.327 29.327 30.587 -1.260 RESID 5 (E): H 7.629 7.629 8.811 -1.182 RESID 6 (K): N 119.543 119.543 119.844 -0.301 RESID 6 (K): HA 3.151 3.151 4.078 -0.927 RESID 6 (K): CA 59.015 59.015 59.012 0.003 RESID 6 (K): CB 32.388 32.388 32.267 0.121 RESID 6 (K): H 7.670 7.670 8.601 -0.931 RESID 7 (W): N 115.545 115.545 118.305 -2.760 RESID 7 (W): HA 4.048 4.048 4.754 -0.706 RESID 7 (W): CA 58.717 58.717 56.147 2.570 RESID 7 (W): CB 27.295 27.295 28.457 -1.162 RESID 7 (W): H 8.913 8.913 8.133 0.780 RESID 8 (E): N 115.184 115.184 117.650 -2.466 RESID 8 (E): HA 4.413 4.413 4.445 -0.032 RESID 8 (E): CB 29.536 29.536 30.749 -1.213 RESID 8 (E): H 7.779 7.779 7.629 0.150 RESID 9 (Y): N 118.021 118.021 118.236 -0.215 RESID 9 (Y): HA 4.924 4.924 4.636 0.288 RESID 9 (Y): CA 59.058 59.058 60.341 -1.283 RESID 9 (Y): CB 39.219 39.219 38.802 0.417 RESID 9 (Y): H 7.863 7.863 8.775 -0.912 RESID 10 (C): HA 4.933 4.933 4.252 0.681 RESID 10 (C): CA 54.821 54.821 58.784 -3.963 RESID 10 (C): CB 40.569 40.569 25.153 15.416 RESID 10 (C): H 8.273 8.273 8.219 0.054 RESID 11 (I): N 115.502 115.502 116.280 -0.778 RESID 11 (I): HA 4.410 4.410 4.441 -0.031 RESID 11 (I): CB 42.112 42.112 39.804 2.308 RESID 11 (I): H 8.313 8.313 7.429 0.884 RESID 12 (V): HA 4.521 4.521 4.429 0.092 RESID 12 (V): CA 57.736 57.736 58.973 -1.237 RESID 12 (V): CB 34.704 34.704 32.821 1.883 RESID 12 (V): H 8.218 8.218 8.217 0.001 RESID 13 (P): HA 4.119 4.119 4.263 -0.144 RESID 13 (P): CA 64.402 64.402 64.174 0.228 RESID 13 (P): CB 31.742 31.742 31.534 0.208 RESID 14 (I): HA 4.117 4.117 4.400 -0.283 RESID 14 (I): CA 55.871 55.871 58.336 -2.465 RESID 14 (I): CB 42.329 42.329 41.189 1.140 RESID 14 (I): H 7.703 7.703 7.071 0.632 RESID 16 (G): N 106.027 106.027 110.363 -4.336 RESID 16 (G): CA 45.406 45.406 44.989 0.417 RESID 16 (G): H 7.983 7.983 8.739 -0.756 RESID 17 (F): HA 4.509 4.509 4.632 -0.123 RESID 17 (F): CB 39.503 39.503 40.330 -0.827 RESID 17 (F): H 7.690 7.690 7.596 0.094 RESID 18 (V): HA 4.893 4.893 3.957 0.936 RESID 18 (V): CA 58.728 58.728 60.466 -1.738 RESID 18 (V): CB 35.994 35.994 33.466 2.528 RESID 18 (V): H 7.549 7.549 6.704 0.845 RESID 19 (Y): HA 4.419 4.419 4.811 -0.392 RESID 19 (Y): CB 39.210 39.210 41.003 -1.793 RESID 19 (Y): H 7.528 7.528 7.858 -0.330 RESID 20 (C): HA 4.912 4.912 4.668 0.244 RESID 20 (C): CA 55.045 55.045 60.032 -4.987 RESID 20 (C): CB 40.529 40.529 26.361 14.168 RESID 20 (C): H 8.399 8.399 8.942 -0.543 RESID 21 (C): N 121.142 121.142 124.250 -3.108 RESID 21 (C): HA 4.628 4.628 4.419 0.209 RESID 21 (C): CA 53.306 53.306 59.470 -6.164 RESID 21 (C): CB 37.726 37.726 26.579 11.147 RESID 21 (C): H 9.291 9.291 8.818 0.473 RESID 22 (P): HA 4.216 4.216 4.311 -0.095 RESID 22 (P): CA 64.242 64.242 64.382 -0.140 RESID 22 (P): CB 31.749 31.749 31.836 -0.087 RESID 23 (G): N 111.521 111.521 109.487 2.034 RESID 23 (G): CA 44.618 44.618 44.784 -0.166 RESID 23 (G): H 8.603 8.603 8.533 0.070 RESID 24 (L): N 119.440 119.440 120.607 -1.167 RESID 24 (L): HA 4.706 4.706 4.816 -0.110 RESID 24 (L): CA 52.692 52.692 53.641 -0.949 RESID 24 (L): CB 44.385 44.385 44.188 0.197 RESID 24 (L): H 7.774 7.774 7.322 0.452 RESID 25 (I): N 114.487 114.487 116.486 -1.999 RESID 25 (I): HA 4.438 4.438 4.564 -0.126 RESID 25 (I): CB 42.336 42.336 41.119 1.217 RESID 25 (I): H 8.265 8.265 8.738 -0.473 RESID 26 (C): N 123.741 123.741 125.421 -1.680 RESID 26 (C): HA 4.624 4.624 4.974 -0.350 RESID 26 (C): CA 55.914 55.914 58.443 -2.529 RESID 26 (C): CB 39.778 39.778 25.484 14.294 RESID 26 (C): H 8.668 8.668 8.815 -0.147 RESID 27 (G): N 118.253 118.253 115.450 2.803 RESID 27 (G): CA 43.012 43.012 45.362 -2.350 RESID 27 (G): H 8.330 8.330 8.581 -0.251 RESID 28 (P): HA 4.490 4.490 4.285 0.205 RESID 28 (P): CA 62.587 62.587 65.552 -2.965 RESID 28 (P): CB 27.868 27.868 31.848 -3.980 RESID 29 (F): N 110.773 110.773 113.769 -2.996 RESID 29 (F): HA 3.643 3.643 4.579 -0.936 RESID 29 (F): CA 50.361 50.361 58.037 -7.676 RESID 29 (F): CB 37.549 37.549 40.407 -2.858 RESID 29 (F): H 8.257 8.257 7.850 0.407 RESID 30 (V): N 108.125 108.125 117.468 -9.343 RESID 30 (V): HA 4.998 4.998 4.604 0.394 RESID 30 (V): CA 58.219 58.219 60.429 -2.210 RESID 30 (V): CB 36.646 36.646 34.394 2.252 RESID 30 (V): H 6.842 6.842 7.749 -0.907 RESID 31 (C): N 121.703 121.703 118.298 3.405 RESID 31 (C): HA 4.931 4.931 5.430 -0.499 RESID 31 (C): CA 55.292 55.292 58.542 -3.250 RESID 31 (C): CB 40.733 40.733 27.631 13.102 RESID 31 (C): H 8.515 8.515 8.171 0.344 N HA C CA CB H RESID 3 (C): -6.152 -0.333 ----- -2.019 12.226 -0.337 RESID 4 (Q): 0.597 -0.307 ----- ----- 1.175 -0.056 RESID 5 (E): -0.084 -0.142 ----- -3.195 -1.260 -1.182 RESID 6 (K): -0.301 -0.927 ----- 0.003 0.121 -0.931 RESID 7 (W): -2.760 -0.706 ----- 2.570 -1.162 0.780 RESID 8 (E): -2.466 -0.032 ----- ----- -1.213 0.150 RESID 9 (Y): -0.215 0.288 ----- -1.283 0.417 -0.912 RESID 10 (C): ----- 0.681 ----- -3.963 15.416 0.054 RESID 11 (I): -0.778 -0.031 ----- ----- 2.308 0.884 RESID 12 (V): ----- 0.092 ----- -1.237 1.883 0.001 RESID 13 (P): ----- -0.144 ----- 0.228 0.208 ----- RESID 14 (I): ----- -0.283 ----- -2.465 1.140 0.632 RESID 16 (G): -4.336 ----- ----- 0.417 ----- -0.756 RESID 17 (F): ----- -0.123 ----- ----- -0.827 0.094 RESID 18 (V): ----- 0.936 ----- -1.738 2.528 0.845 RESID 19 (Y): ----- -0.392 ----- ----- -1.793 -0.330 RESID 20 (C): ----- 0.244 ----- -4.987 14.168 -0.543 RESID 21 (C): -3.108 0.209 ----- -6.164 11.147 0.473 RESID 22 (P): ----- -0.095 ----- -0.140 -0.087 ----- RESID 23 (G): 2.034 ----- ----- -0.166 ----- 0.070 RESID 24 (L): -1.167 -0.110 ----- -0.949 0.197 0.452 RESID 25 (I): -1.999 -0.126 ----- ----- 1.217 -0.473 RESID 26 (C): -1.680 -0.350 ----- -2.529 14.294 -0.147 RESID 27 (G): 2.803 ----- ----- -2.350 ----- -0.251 RESID 28 (P): ----- 0.205 ----- -2.965 -3.980 ----- RESID 29 (F): -2.996 -0.936 ----- -7.676 -2.858 0.407 RESID 30 (V): -9.343 0.394 ----- -2.210 2.252 -0.907 RESID 31 (C): 3.405 -0.499 ----- -3.250 13.102 0.344 DATA CS_STAT_INFO N RMS: 3.402 ppm Count: 19 Average Difference: 1.675 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 32 Average Difference: 0.069 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.018 ppm Count: 23 Average Difference: 2.055 +/- 2.259 ppm DATA CS_STAT_INFO CB RMS: 6.665 ppm Count: 26 Average Difference: -2.980 +/- 6.080 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 26 Average Difference: 0.057 +/- 0.584 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 124.131 -2.506 RESID 2 (D): HA 4.778 4.778 4.840 -0.062 RESID 2 (D): CA 52.775 52.775 53.607 -0.832 RESID 2 (D): CB 37.967 37.967 40.653 -2.686 RESID 2 (D): H 8.669 8.669 8.583 0.086 RESID 3 (C): N 113.713 113.713 116.893 -3.180 RESID 3 (C): HA 4.790 4.790 4.746 0.044 RESID 3 (C): CA 53.912 53.912 57.932 -4.020 RESID 3 (C): CB 43.345 43.345 30.111 13.234 RESID 3 (C): H 7.661 7.661 8.152 -0.491 RESID 4 (Q): N 118.330 118.330 120.399 -2.069 RESID 4 (Q): HA 4.440 4.440 4.549 -0.109 RESID 4 (Q): CB 32.094 32.094 30.555 1.539 RESID 4 (Q): H 8.770 8.770 7.867 0.903 RESID 5 (E): N 120.832 120.832 122.404 -1.572 RESID 5 (E): HA 4.043 4.043 4.082 -0.039 RESID 5 (E): CA 53.922 53.922 56.708 -2.786 RESID 5 (E): CB 29.327 29.327 30.646 -1.319 RESID 5 (E): H 7.629 7.629 8.848 -1.220 RESID 6 (K): N 119.543 119.543 120.113 -0.570 RESID 6 (K): HA 3.151 3.151 3.953 -0.802 RESID 6 (K): CA 59.015 59.015 58.893 0.122 RESID 6 (K): CB 32.388 32.388 32.265 0.123 RESID 6 (K): H 7.670 7.670 8.632 -0.962 RESID 7 (W): N 115.545 115.545 118.361 -2.816 RESID 7 (W): HA 4.048 4.048 4.657 -0.609 RESID 7 (W): CA 58.717 58.717 56.401 2.316 RESID 7 (W): CB 27.295 27.295 28.835 -1.540 RESID 7 (W): H 8.913 8.913 7.881 1.032 RESID 8 (E): N 115.184 115.184 117.785 -2.601 RESID 8 (E): HA 4.413 4.413 4.213 0.200 RESID 8 (E): CB 29.536 29.536 30.564 -1.028 RESID 8 (E): H 7.779 7.779 7.223 0.556 RESID 9 (Y): N 118.021 118.021 118.482 -0.461 RESID 9 (Y): HA 4.924 4.924 4.539 0.385 RESID 9 (Y): CA 59.058 59.058 58.959 0.099 RESID 9 (Y): CB 39.219 39.219 38.501 0.718 RESID 9 (Y): H 7.863 7.863 8.444 -0.581 RESID 10 (C): HA 4.933 4.933 4.257 0.676 RESID 10 (C): CA 54.821 54.821 59.282 -4.462 RESID 10 (C): CB 40.569 40.569 25.226 15.343 RESID 10 (C): H 8.273 8.273 7.889 0.384 RESID 11 (I): N 115.502 115.502 122.510 -7.008 RESID 11 (I): HA 4.410 4.410 4.336 0.074 RESID 11 (I): CB 42.112 42.112 39.326 2.786 RESID 11 (I): H 8.313 8.313 7.976 0.337 RESID 12 (V): HA 4.521 4.521 4.735 -0.214 RESID 12 (V): CA 57.736 57.736 58.630 -0.894 RESID 12 (V): CB 34.704 34.704 33.419 1.285 RESID 12 (V): H 8.218 8.218 8.184 0.034 RESID 13 (P): HA 4.119 4.119 4.430 -0.311 RESID 13 (P): CA 64.402 64.402 64.192 0.210 RESID 13 (P): CB 31.742 31.742 32.081 -0.339 RESID 14 (I): HA 4.117 4.117 4.327 -0.210 RESID 14 (I): CA 55.871 55.871 60.299 -4.428 RESID 14 (I): CB 42.329 42.329 39.461 2.868 RESID 14 (I): H 7.703 7.703 7.611 0.092 RESID 16 (G): N 106.027 106.027 112.825 -6.798 RESID 16 (G): CA 45.406 45.406 44.681 0.725 RESID 16 (G): H 7.983 7.983 8.568 -0.585 RESID 17 (F): HA 4.509 4.509 4.857 -0.348 RESID 17 (F): CB 39.503 39.503 42.555 -3.052 RESID 17 (F): H 7.690 7.690 7.658 0.032 RESID 18 (V): HA 4.893 4.893 4.294 0.599 RESID 18 (V): CA 58.728 58.728 61.841 -3.113 RESID 18 (V): CB 35.994 35.994 33.206 2.788 RESID 18 (V): H 7.549 7.549 8.403 -0.854 RESID 19 (Y): HA 4.419 4.419 4.777 -0.358 RESID 19 (Y): CB 39.210 39.210 38.702 0.508 RESID 19 (Y): H 7.528 7.528 8.583 -1.055 RESID 20 (C): HA 4.912 4.912 4.539 0.373 RESID 20 (C): CA 55.045 55.045 55.635 -0.590 RESID 20 (C): CB 40.529 40.529 30.077 10.452 RESID 20 (C): H 8.399 8.399 7.887 0.512 RESID 21 (C): N 121.142 121.142 121.719 -0.577 RESID 21 (C): HA 4.628 4.628 4.411 0.217 RESID 21 (C): CA 53.306 53.306 59.567 -6.261 RESID 21 (C): CB 37.726 37.726 26.685 11.041 RESID 21 (C): H 9.291 9.291 8.479 0.812 RESID 22 (P): HA 4.216 4.216 4.278 -0.062 RESID 22 (P): CA 64.242 64.242 64.442 -0.200 RESID 22 (P): CB 31.749 31.749 31.590 0.159 RESID 23 (G): N 111.521 111.521 110.630 0.891 RESID 23 (G): CA 44.618 44.618 44.719 -0.101 RESID 23 (G): H 8.603 8.603 8.546 0.057 RESID 24 (L): N 119.440 119.440 120.939 -1.499 RESID 24 (L): HA 4.706 4.706 4.906 -0.200 RESID 24 (L): CA 52.692 52.692 53.597 -0.905 RESID 24 (L): CB 44.385 44.385 43.934 0.451 RESID 24 (L): H 7.774 7.774 7.343 0.431 RESID 25 (I): N 114.487 114.487 115.920 -1.433 RESID 25 (I): HA 4.438 4.438 4.565 -0.127 RESID 25 (I): CB 42.336 42.336 39.984 2.352 RESID 25 (I): H 8.265 8.265 8.604 -0.339 RESID 26 (C): N 123.741 123.741 127.081 -3.340 RESID 26 (C): HA 4.624 4.624 5.047 -0.423 RESID 26 (C): CA 55.914 55.914 58.317 -2.403 RESID 26 (C): CB 39.778 39.778 25.912 13.866 RESID 26 (C): H 8.668 8.668 8.963 -0.295 RESID 27 (G): N 118.253 118.253 115.385 2.868 RESID 27 (G): CA 43.012 43.012 45.480 -2.468 RESID 27 (G): H 8.330 8.330 8.506 -0.176 RESID 28 (P): HA 4.490 4.490 4.187 0.303 RESID 28 (P): CA 62.587 62.587 63.962 -1.375 RESID 28 (P): CB 27.868 27.868 31.864 -3.996 RESID 29 (F): N 110.773 110.773 113.139 -2.366 RESID 29 (F): HA 3.643 3.643 4.724 -1.081 RESID 29 (F): CA 50.361 50.361 57.841 -7.480 RESID 29 (F): CB 37.549 37.549 41.404 -3.855 RESID 29 (F): H 8.257 8.257 7.866 0.391 RESID 30 (V): N 108.125 108.125 113.421 -5.296 RESID 30 (V): HA 4.998 4.998 4.605 0.393 RESID 30 (V): CA 58.219 58.219 59.107 -0.888 RESID 30 (V): CB 36.646 36.646 34.202 2.445 RESID 30 (V): H 6.842 6.842 7.467 -0.625 RESID 31 (C): N 121.703 121.703 118.112 3.591 RESID 31 (C): HA 4.931 4.931 5.262 -0.331 RESID 31 (C): CA 55.292 55.292 58.845 -3.553 RESID 31 (C): CB 40.733 40.733 28.069 12.664 RESID 31 (C): H 8.515 8.515 8.189 0.326 N HA C CA CB H RESID 3 (C): -3.180 0.044 ----- -4.020 13.234 -0.491 RESID 4 (Q): -2.069 -0.109 ----- ----- 1.539 0.903 RESID 5 (E): -1.572 -0.039 ----- -2.786 -1.319 -1.220 RESID 6 (K): -0.570 -0.802 ----- 0.122 0.123 -0.962 RESID 7 (W): -2.816 -0.609 ----- 2.316 -1.540 1.032 RESID 8 (E): -2.601 0.200 ----- ----- -1.028 0.556 RESID 9 (Y): -0.461 0.385 ----- 0.099 0.718 -0.581 RESID 10 (C): ----- 0.676 ----- -4.462 15.343 0.384 RESID 11 (I): -7.008 0.074 ----- ----- 2.786 0.337 RESID 12 (V): ----- -0.214 ----- -0.894 1.285 0.034 RESID 13 (P): ----- -0.311 ----- 0.210 -0.339 ----- RESID 14 (I): ----- -0.210 ----- -4.428 2.868 0.092 RESID 16 (G): -6.798 ----- ----- 0.725 ----- -0.585 RESID 17 (F): ----- -0.348 ----- ----- -3.052 0.032 RESID 18 (V): ----- 0.599 ----- -3.113 2.788 -0.854 RESID 19 (Y): ----- -0.358 ----- ----- 0.508 -1.055 RESID 20 (C): ----- 0.373 ----- -0.590 10.452 0.512 RESID 21 (C): -0.577 0.217 ----- -6.261 11.041 0.812 RESID 22 (P): ----- -0.062 ----- -0.200 0.159 ----- RESID 23 (G): 0.891 ----- ----- -0.101 ----- 0.057 RESID 24 (L): -1.499 -0.200 ----- -0.905 0.451 0.431 RESID 25 (I): -1.433 -0.127 ----- ----- 2.352 -0.339 RESID 26 (C): -3.340 -0.423 ----- -2.403 13.866 -0.295 RESID 27 (G): 2.868 ----- ----- -2.468 ----- -0.176 RESID 28 (P): ----- 0.303 ----- -1.375 -3.996 ----- RESID 29 (F): -2.366 -1.081 ----- -7.480 -3.855 0.391 RESID 30 (V): -5.296 0.393 ----- -0.888 2.445 -0.625 RESID 31 (C): 3.591 -0.331 ----- -3.553 12.664 0.326 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 19 Average Difference: 1.934 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 32 Average Difference: 0.049 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.979 ppm Count: 23 Average Difference: 1.882 +/- 2.361 ppm DATA CS_STAT_INFO CB RMS: 6.467 ppm Count: 26 Average Difference: -2.954 +/- 5.866 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 26 Average Difference: 0.046 +/- 0.619 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 123.452 -1.827 RESID 2 (D): HA 4.778 4.778 4.959 -0.181 RESID 2 (D): CA 52.775 52.775 54.032 -1.258 RESID 2 (D): CB 37.967 37.967 41.131 -3.164 RESID 2 (D): H 8.669 8.669 8.489 0.180 RESID 3 (C): N 113.713 113.713 119.371 -5.658 RESID 3 (C): HA 4.790 4.790 5.300 -0.510 RESID 3 (C): CA 53.912 53.912 56.370 -2.458 RESID 3 (C): CB 43.345 43.345 31.376 11.969 RESID 3 (C): H 7.661 7.661 8.425 -0.764 RESID 4 (Q): N 118.330 118.330 119.026 -0.696 RESID 4 (Q): HA 4.440 4.440 4.719 -0.279 RESID 4 (Q): CB 32.094 32.094 31.082 1.012 RESID 4 (Q): H 8.770 8.770 8.652 0.118 RESID 5 (E): N 120.832 120.832 120.929 -0.097 RESID 5 (E): HA 4.043 4.043 4.107 -0.064 RESID 5 (E): CA 53.922 53.922 56.914 -2.992 RESID 5 (E): CB 29.327 29.327 30.565 -1.238 RESID 5 (E): H 7.629 7.629 8.811 -1.182 RESID 6 (K): N 119.543 119.543 119.965 -0.422 RESID 6 (K): HA 3.151 3.151 3.959 -0.808 RESID 6 (K): CA 59.015 59.015 58.989 0.026 RESID 6 (K): CB 32.388 32.388 32.205 0.183 RESID 6 (K): H 7.670 7.670 8.649 -0.979 RESID 7 (W): N 115.545 115.545 118.155 -2.610 RESID 7 (W): HA 4.048 4.048 4.689 -0.641 RESID 7 (W): CA 58.717 58.717 56.631 2.086 RESID 7 (W): CB 27.295 27.295 28.773 -1.478 RESID 7 (W): H 8.913 8.913 7.973 0.940 RESID 8 (E): N 115.184 115.184 117.964 -2.780 RESID 8 (E): HA 4.413 4.413 4.305 0.108 RESID 8 (E): CB 29.536 29.536 30.392 -0.856 RESID 8 (E): H 7.779 7.779 7.224 0.555 RESID 9 (Y): N 118.021 118.021 118.741 -0.720 RESID 9 (Y): HA 4.924 4.924 4.281 0.643 RESID 9 (Y): CA 59.058 59.058 61.681 -2.623 RESID 9 (Y): CB 39.219 39.219 38.649 0.570 RESID 9 (Y): H 7.863 7.863 8.547 -0.684 RESID 10 (C): HA 4.933 4.933 3.962 0.971 RESID 10 (C): CA 54.821 54.821 60.611 -5.790 RESID 10 (C): CB 40.569 40.569 26.744 13.825 RESID 10 (C): H 8.273 8.273 8.586 -0.313 RESID 11 (I): N 115.502 115.502 115.136 0.366 RESID 11 (I): HA 4.410 4.410 4.264 0.146 RESID 11 (I): CB 42.112 42.112 41.398 0.714 RESID 11 (I): H 8.313 8.313 7.920 0.393 RESID 12 (V): HA 4.521 4.521 4.445 0.076 RESID 12 (V): CA 57.736 57.736 58.106 -0.370 RESID 12 (V): CB 34.704 34.704 35.677 -0.973 RESID 12 (V): H 8.218 8.218 7.315 0.903 RESID 13 (P): HA 4.119 4.119 4.487 -0.368 RESID 13 (P): CA 64.402 64.402 63.799 0.603 RESID 13 (P): CB 31.742 31.742 29.787 1.955 RESID 14 (I): HA 4.117 4.117 4.337 -0.220 RESID 14 (I): CA 55.871 55.871 60.023 -4.152 RESID 14 (I): CB 42.329 42.329 42.061 0.268 RESID 14 (I): H 7.703 7.703 7.996 -0.293 RESID 16 (G): N 106.027 106.027 111.337 -5.310 RESID 16 (G): CA 45.406 45.406 44.922 0.484 RESID 16 (G): H 7.983 7.983 8.784 -0.801 RESID 17 (F): HA 4.509 4.509 4.744 -0.235 RESID 17 (F): CB 39.503 39.503 39.938 -0.435 RESID 17 (F): H 7.690 7.690 7.737 -0.047 RESID 18 (V): HA 4.893 4.893 4.174 0.719 RESID 18 (V): CA 58.728 58.728 61.551 -2.823 RESID 18 (V): CB 35.994 35.994 33.204 2.790 RESID 18 (V): H 7.549 7.549 8.366 -0.817 RESID 19 (Y): HA 4.419 4.419 5.289 -0.870 RESID 19 (Y): CB 39.210 39.210 41.422 -2.212 RESID 19 (Y): H 7.528 7.528 8.152 -0.624 RESID 20 (C): HA 4.912 4.912 4.539 0.373 RESID 20 (C): CA 55.045 55.045 59.080 -4.035 RESID 20 (C): CB 40.529 40.529 26.280 14.249 RESID 20 (C): H 8.399 8.399 7.743 0.656 RESID 21 (C): N 121.142 121.142 124.402 -3.260 RESID 21 (C): HA 4.628 4.628 4.493 0.135 RESID 21 (C): CA 53.306 53.306 58.771 -5.465 RESID 21 (C): CB 37.726 37.726 26.432 11.294 RESID 21 (C): H 9.291 9.291 8.768 0.523 RESID 22 (P): HA 4.216 4.216 4.255 -0.039 RESID 22 (P): CA 64.242 64.242 64.064 0.178 RESID 22 (P): CB 31.749 31.749 32.039 -0.290 RESID 23 (G): N 111.521 111.521 108.665 2.856 RESID 23 (G): CA 44.618 44.618 44.880 -0.262 RESID 23 (G): H 8.603 8.603 8.569 0.034 RESID 24 (L): N 119.440 119.440 120.698 -1.258 RESID 24 (L): HA 4.706 4.706 4.841 -0.135 RESID 24 (L): CA 52.692 52.692 53.544 -0.851 RESID 24 (L): CB 44.385 44.385 44.098 0.287 RESID 24 (L): H 7.774 7.774 7.350 0.424 RESID 25 (I): N 114.487 114.487 116.029 -1.542 RESID 25 (I): HA 4.438 4.438 4.623 -0.185 RESID 25 (I): CB 42.336 42.336 40.465 1.871 RESID 25 (I): H 8.265 8.265 8.562 -0.297 RESID 26 (C): N 123.741 123.741 125.363 -1.622 RESID 26 (C): HA 4.624 4.624 4.987 -0.363 RESID 26 (C): CA 55.914 55.914 58.288 -2.374 RESID 26 (C): CB 39.778 39.778 26.077 13.701 RESID 26 (C): H 8.668 8.668 9.012 -0.344 RESID 27 (G): N 118.253 118.253 117.197 1.056 RESID 27 (G): CA 43.012 43.012 45.834 -2.822 RESID 27 (G): H 8.330 8.330 8.315 0.015 RESID 28 (P): HA 4.490 4.490 4.230 0.260 RESID 28 (P): CA 62.587 62.587 63.759 -1.172 RESID 28 (P): CB 27.868 27.868 31.824 -3.956 RESID 29 (F): N 110.773 110.773 113.426 -2.653 RESID 29 (F): HA 3.643 3.643 4.730 -1.087 RESID 29 (F): CA 50.361 50.361 57.892 -7.530 RESID 29 (F): CB 37.549 37.549 40.432 -2.883 RESID 29 (F): H 8.257 8.257 7.905 0.352 RESID 30 (V): N 108.125 108.125 111.807 -3.682 RESID 30 (V): HA 4.998 4.998 4.486 0.512 RESID 30 (V): CA 58.219 58.219 59.525 -1.306 RESID 30 (V): CB 36.646 36.646 34.749 1.897 RESID 30 (V): H 6.842 6.842 7.561 -0.719 RESID 31 (C): N 121.703 121.703 117.403 4.300 RESID 31 (C): HA 4.931 4.931 5.370 -0.439 RESID 31 (C): CA 55.292 55.292 58.157 -2.865 RESID 31 (C): CB 40.733 40.733 27.716 13.017 RESID 31 (C): H 8.515 8.515 8.121 0.394 N HA C CA CB H RESID 3 (C): -5.658 -0.510 ----- -2.458 11.969 -0.764 RESID 4 (Q): -0.696 -0.279 ----- ----- 1.012 0.118 RESID 5 (E): -0.097 -0.064 ----- -2.992 -1.238 -1.182 RESID 6 (K): -0.422 -0.808 ----- 0.026 0.183 -0.979 RESID 7 (W): -2.610 -0.641 ----- 2.086 -1.478 0.940 RESID 8 (E): -2.780 0.108 ----- ----- -0.856 0.555 RESID 9 (Y): -0.720 0.643 ----- -2.623 0.570 -0.684 RESID 10 (C): ----- 0.971 ----- -5.790 13.825 -0.313 RESID 11 (I): 0.366 0.146 ----- ----- 0.714 0.393 RESID 12 (V): ----- 0.076 ----- -0.370 -0.973 0.903 RESID 13 (P): ----- -0.368 ----- 0.603 1.955 ----- RESID 14 (I): ----- -0.220 ----- -4.152 0.268 -0.293 RESID 16 (G): -5.310 ----- ----- 0.484 ----- -0.801 RESID 17 (F): ----- -0.235 ----- ----- -0.435 -0.047 RESID 18 (V): ----- 0.719 ----- -2.823 2.790 -0.817 RESID 19 (Y): ----- -0.870 ----- ----- -2.212 -0.624 RESID 20 (C): ----- 0.373 ----- -4.035 14.249 0.656 RESID 21 (C): -3.260 0.135 ----- -5.465 11.294 0.523 RESID 22 (P): ----- -0.039 ----- 0.178 -0.290 ----- RESID 23 (G): 2.856 ----- ----- -0.262 ----- 0.034 RESID 24 (L): -1.258 -0.135 ----- -0.851 0.287 0.424 RESID 25 (I): -1.542 -0.185 ----- ----- 1.871 -0.297 RESID 26 (C): -1.622 -0.363 ----- -2.374 13.701 -0.344 RESID 27 (G): 1.056 ----- ----- -2.822 ----- 0.015 RESID 28 (P): ----- 0.260 ----- -1.172 -3.956 ----- RESID 29 (F): -2.653 -1.087 ----- -7.530 -2.883 0.352 RESID 30 (V): -3.682 0.512 ----- -1.306 1.897 -0.719 RESID 31 (C): 4.300 -0.439 ----- -2.865 13.017 0.394 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 19 Average Difference: 1.345 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 32 Average Difference: 0.073 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.063 ppm Count: 23 Average Difference: 2.077 +/- 2.302 ppm DATA CS_STAT_INFO CB RMS: 6.467 ppm Count: 26 Average Difference: -2.774 +/- 5.958 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 26 Average Difference: 0.091 +/- 0.606 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 123.431 -1.806 RESID 2 (D): HA 4.778 4.778 4.728 0.050 RESID 2 (D): CA 52.775 52.775 54.180 -1.405 RESID 2 (D): CB 37.967 37.967 41.003 -3.036 RESID 2 (D): H 8.669 8.669 8.560 0.109 RESID 3 (C): N 113.713 113.713 121.019 -7.306 RESID 3 (C): HA 4.790 4.790 4.493 0.297 RESID 3 (C): CA 53.912 53.912 57.224 -3.312 RESID 3 (C): CB 43.345 43.345 30.636 12.709 RESID 3 (C): H 7.661 7.661 8.232 -0.571 RESID 4 (Q): N 118.330 118.330 119.206 -0.876 RESID 4 (Q): HA 4.440 4.440 4.544 -0.104 RESID 4 (Q): CB 32.094 32.094 31.166 0.928 RESID 4 (Q): H 8.770 8.770 7.967 0.803 RESID 5 (E): N 120.832 120.832 121.673 -0.841 RESID 5 (E): HA 4.043 4.043 4.139 -0.096 RESID 5 (E): CA 53.922 53.922 56.546 -2.624 RESID 5 (E): CB 29.327 29.327 30.928 -1.601 RESID 5 (E): H 7.629 7.629 8.768 -1.139 RESID 6 (K): N 119.543 119.543 119.846 -0.303 RESID 6 (K): HA 3.151 3.151 3.908 -0.757 RESID 6 (K): CA 59.015 59.015 58.793 0.222 RESID 6 (K): CB 32.388 32.388 32.100 0.288 RESID 6 (K): H 7.670 7.670 8.600 -0.930 RESID 7 (W): N 115.545 115.545 118.321 -2.776 RESID 7 (W): HA 4.048 4.048 4.672 -0.624 RESID 7 (W): CA 58.717 58.717 56.336 2.381 RESID 7 (W): CB 27.295 27.295 28.847 -1.552 RESID 7 (W): H 8.913 8.913 7.884 1.029 RESID 8 (E): N 115.184 115.184 117.804 -2.620 RESID 8 (E): HA 4.413 4.413 4.377 0.036 RESID 8 (E): CB 29.536 29.536 30.315 -0.779 RESID 8 (E): H 7.779 7.779 7.299 0.480 RESID 9 (Y): N 118.021 118.021 119.395 -1.374 RESID 9 (Y): HA 4.924 4.924 4.443 0.481 RESID 9 (Y): CA 59.058 59.058 60.187 -1.129 RESID 9 (Y): CB 39.219 39.219 39.007 0.213 RESID 9 (Y): H 7.863 7.863 8.727 -0.864 RESID 10 (C): HA 4.933 4.933 4.248 0.685 RESID 10 (C): CA 54.821 54.821 58.742 -3.921 RESID 10 (C): CB 40.569 40.569 26.061 14.508 RESID 10 (C): H 8.273 8.273 7.946 0.327 RESID 11 (I): N 115.502 115.502 123.062 -7.560 RESID 11 (I): HA 4.410 4.410 4.778 -0.368 RESID 11 (I): CB 42.112 42.112 41.550 0.562 RESID 11 (I): H 8.313 8.313 7.921 0.392 RESID 12 (V): HA 4.521 4.521 5.176 -0.655 RESID 12 (V): CA 57.736 57.736 58.985 -1.249 RESID 12 (V): CB 34.704 34.704 32.140 2.564 RESID 12 (V): H 8.218 8.218 8.443 -0.225 RESID 13 (P): HA 4.119 4.119 4.428 -0.309 RESID 13 (P): CA 64.402 64.402 64.814 -0.412 RESID 13 (P): CB 31.742 31.742 32.140 -0.398 RESID 14 (I): HA 4.117 4.117 4.383 -0.266 RESID 14 (I): CA 55.871 55.871 59.089 -3.218 RESID 14 (I): CB 42.329 42.329 41.801 0.528 RESID 14 (I): H 7.703 7.703 7.756 -0.053 RESID 16 (G): N 106.027 106.027 112.547 -6.520 RESID 16 (G): CA 45.406 45.406 44.850 0.556 RESID 16 (G): H 7.983 7.983 8.909 -0.926 RESID 17 (F): HA 4.509 4.509 4.889 -0.380 RESID 17 (F): CB 39.503 39.503 41.321 -1.818 RESID 17 (F): H 7.690 7.690 7.989 -0.299 RESID 18 (V): HA 4.893 4.893 4.511 0.382 RESID 18 (V): CA 58.728 58.728 59.701 -0.973 RESID 18 (V): CB 35.994 35.994 32.659 3.335 RESID 18 (V): H 7.549 7.549 7.986 -0.437 RESID 19 (Y): HA 4.419 4.419 4.418 0.001 RESID 19 (Y): CB 39.210 39.210 38.625 0.585 RESID 19 (Y): H 7.528 7.528 8.838 -1.310 RESID 20 (C): HA 4.912 4.912 4.472 0.440 RESID 20 (C): CA 55.045 55.045 57.710 -2.665 RESID 20 (C): CB 40.529 40.529 31.202 9.327 RESID 20 (C): H 8.399 8.399 7.652 0.747 RESID 21 (C): N 121.142 121.142 122.592 -1.450 RESID 21 (C): HA 4.628 4.628 4.464 0.164 RESID 21 (C): CA 53.306 53.306 58.567 -5.261 RESID 21 (C): CB 37.726 37.726 26.860 10.866 RESID 21 (C): H 9.291 9.291 8.766 0.525 RESID 22 (P): HA 4.216 4.216 4.188 0.028 RESID 22 (P): CA 64.242 64.242 64.005 0.237 RESID 22 (P): CB 31.749 31.749 31.922 -0.172 RESID 23 (G): N 111.521 111.521 110.042 1.479 RESID 23 (G): CA 44.618 44.618 44.816 -0.197 RESID 23 (G): H 8.603 8.603 8.511 0.092 RESID 24 (L): N 119.440 119.440 120.801 -1.361 RESID 24 (L): HA 4.706 4.706 4.738 -0.032 RESID 24 (L): CA 52.692 52.692 53.556 -0.863 RESID 24 (L): CB 44.385 44.385 44.033 0.352 RESID 24 (L): H 7.774 7.774 7.279 0.495 RESID 25 (I): N 114.487 114.487 116.128 -1.641 RESID 25 (I): HA 4.438 4.438 4.546 -0.108 RESID 25 (I): CB 42.336 42.336 40.866 1.470 RESID 25 (I): H 8.265 8.265 8.630 -0.365 RESID 26 (C): N 123.741 123.741 126.909 -3.168 RESID 26 (C): HA 4.624 4.624 4.877 -0.253 RESID 26 (C): CA 55.914 55.914 58.627 -2.713 RESID 26 (C): CB 39.778 39.778 25.299 14.479 RESID 26 (C): H 8.668 8.668 8.959 -0.291 RESID 27 (G): N 118.253 118.253 116.945 1.308 RESID 27 (G): CA 43.012 43.012 45.944 -2.932 RESID 27 (G): H 8.330 8.330 8.278 0.052 RESID 28 (P): HA 4.490 4.490 4.020 0.470 RESID 28 (P): CA 62.587 62.587 64.778 -2.191 RESID 28 (P): CB 27.868 27.868 31.621 -3.753 RESID 29 (F): N 110.773 110.773 115.138 -4.365 RESID 29 (F): HA 3.643 3.643 4.776 -1.133 RESID 29 (F): CA 50.361 50.361 57.434 -7.073 RESID 29 (F): CB 37.549 37.549 40.495 -2.946 RESID 29 (F): H 8.257 8.257 8.036 0.221 RESID 30 (V): N 108.125 108.125 112.061 -3.936 RESID 30 (V): HA 4.998 4.998 4.551 0.447 RESID 30 (V): CA 58.219 58.219 59.794 -1.575 RESID 30 (V): CB 36.646 36.646 35.190 1.456 RESID 30 (V): H 6.842 6.842 7.552 -0.710 RESID 31 (C): N 121.703 121.703 118.178 3.525 RESID 31 (C): HA 4.931 4.931 5.172 -0.241 RESID 31 (C): CA 55.292 55.292 59.033 -3.741 RESID 31 (C): CB 40.733 40.733 27.753 12.980 RESID 31 (C): H 8.515 8.515 8.155 0.360 N HA C CA CB H RESID 3 (C): -7.306 0.297 ----- -3.312 12.709 -0.571 RESID 4 (Q): -0.876 -0.104 ----- ----- 0.928 0.803 RESID 5 (E): -0.841 -0.096 ----- -2.624 -1.601 -1.139 RESID 6 (K): -0.303 -0.757 ----- 0.222 0.288 -0.930 RESID 7 (W): -2.776 -0.624 ----- 2.381 -1.552 1.029 RESID 8 (E): -2.620 0.036 ----- ----- -0.779 0.480 RESID 9 (Y): -1.374 0.481 ----- -1.129 0.213 -0.864 RESID 10 (C): ----- 0.685 ----- -3.921 14.508 0.327 RESID 11 (I): -7.560 -0.368 ----- ----- 0.562 0.392 RESID 12 (V): ----- -0.655 ----- -1.249 2.564 -0.225 RESID 13 (P): ----- -0.309 ----- -0.412 -0.398 ----- RESID 14 (I): ----- -0.266 ----- -3.218 0.528 -0.053 RESID 16 (G): -6.520 ----- ----- 0.556 ----- -0.926 RESID 17 (F): ----- -0.380 ----- ----- -1.818 -0.299 RESID 18 (V): ----- 0.382 ----- -0.973 3.335 -0.437 RESID 19 (Y): ----- 0.001 ----- ----- 0.585 -1.310 RESID 20 (C): ----- 0.440 ----- -2.665 9.327 0.747 RESID 21 (C): -1.450 0.164 ----- -5.261 10.866 0.525 RESID 22 (P): ----- 0.028 ----- 0.237 -0.172 ----- RESID 23 (G): 1.479 ----- ----- -0.197 ----- 0.092 RESID 24 (L): -1.361 -0.032 ----- -0.863 0.352 0.495 RESID 25 (I): -1.641 -0.108 ----- ----- 1.470 -0.365 RESID 26 (C): -3.168 -0.253 ----- -2.713 14.479 -0.291 RESID 27 (G): 1.308 ----- ----- -2.932 ----- 0.052 RESID 28 (P): ----- 0.470 ----- -2.191 -3.753 ----- RESID 29 (F): -4.365 -1.133 ----- -7.073 -2.946 0.221 RESID 30 (V): -3.936 0.447 ----- -1.575 1.456 -0.710 RESID 31 (C): 3.525 -0.241 ----- -3.741 12.980 0.360 DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 19 Average Difference: 2.189 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 32 Average Difference: 0.052 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.785 ppm Count: 23 Average Difference: 1.916 +/- 2.067 ppm DATA CS_STAT_INFO CB RMS: 6.264 ppm Count: 26 Average Difference: -2.734 +/- 5.748 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 26 Average Difference: 0.096 +/- 0.636 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 124.922 -3.297 RESID 2 (D): HA 4.778 4.778 4.777 0.001 RESID 2 (D): CA 52.775 52.775 53.995 -1.220 RESID 2 (D): CB 37.967 37.967 41.282 -3.315 RESID 2 (D): H 8.669 8.669 8.596 0.073 RESID 3 (C): N 113.713 113.713 118.714 -5.001 RESID 3 (C): HA 4.790 4.790 5.015 -0.225 RESID 3 (C): CA 53.912 53.912 56.352 -2.440 RESID 3 (C): CB 43.345 43.345 30.901 12.444 RESID 3 (C): H 7.661 7.661 7.896 -0.235 RESID 4 (Q): N 118.330 118.330 118.605 -0.275 RESID 4 (Q): HA 4.440 4.440 4.532 -0.092 RESID 4 (Q): CB 32.094 32.094 31.019 1.075 RESID 4 (Q): H 8.770 8.770 7.859 0.911 RESID 5 (E): N 120.832 120.832 122.365 -1.533 RESID 5 (E): HA 4.043 4.043 4.148 -0.105 RESID 5 (E): CA 53.922 53.922 56.898 -2.976 RESID 5 (E): CB 29.327 29.327 30.905 -1.578 RESID 5 (E): H 7.629 7.629 8.646 -1.017 RESID 6 (K): N 119.543 119.543 119.792 -0.249 RESID 6 (K): HA 3.151 3.151 4.018 -0.867 RESID 6 (K): CA 59.015 59.015 58.522 0.493 RESID 6 (K): CB 32.388 32.388 32.038 0.349 RESID 6 (K): H 7.670 7.670 8.554 -0.884 RESID 7 (W): N 115.545 115.545 118.844 -3.299 RESID 7 (W): HA 4.048 4.048 4.762 -0.714 RESID 7 (W): CA 58.717 58.717 56.039 2.678 RESID 7 (W): CB 27.295 27.295 28.453 -1.158 RESID 7 (W): H 8.913 8.913 8.016 0.897 RESID 8 (E): N 115.184 115.184 119.546 -4.362 RESID 8 (E): HA 4.413 4.413 4.306 0.107 RESID 8 (E): CB 29.536 29.536 29.892 -0.356 RESID 8 (E): H 7.779 7.779 7.427 0.352 RESID 9 (Y): N 118.021 118.021 117.024 0.997 RESID 9 (Y): HA 4.924 4.924 4.734 0.190 RESID 9 (Y): CA 59.058 59.058 58.282 0.776 RESID 9 (Y): CB 39.219 39.219 39.352 -0.133 RESID 9 (Y): H 7.863 7.863 8.612 -0.749 RESID 10 (C): HA 4.933 4.933 4.126 0.807 RESID 10 (C): CA 54.821 54.821 58.860 -4.039 RESID 10 (C): CB 40.569 40.569 27.341 13.228 RESID 10 (C): H 8.273 8.273 8.035 0.238 RESID 11 (I): N 115.502 115.502 126.969 -11.467 RESID 11 (I): HA 4.410 4.410 4.375 0.035 RESID 11 (I): CB 42.112 42.112 40.922 1.190 RESID 11 (I): H 8.313 8.313 8.397 -0.084 RESID 12 (V): HA 4.521 4.521 4.690 -0.169 RESID 12 (V): CA 57.736 57.736 58.105 -0.369 RESID 12 (V): CB 34.704 34.704 33.458 1.246 RESID 12 (V): H 8.218 8.218 8.377 -0.159 RESID 13 (P): HA 4.119 4.119 4.341 -0.222 RESID 13 (P): CA 64.402 64.402 64.374 0.028 RESID 13 (P): CB 31.742 31.742 31.691 0.051 RESID 14 (I): HA 4.117 4.117 4.378 -0.262 RESID 14 (I): CA 55.871 55.871 58.533 -2.662 RESID 14 (I): CB 42.329 42.329 41.056 1.273 RESID 14 (I): H 7.703 7.703 7.272 0.431 RESID 16 (G): N 106.027 106.027 113.709 -7.682 RESID 16 (G): CA 45.406 45.406 44.902 0.504 RESID 16 (G): H 7.983 7.983 8.726 -0.743 RESID 17 (F): HA 4.509 4.509 4.836 -0.327 RESID 17 (F): CB 39.503 39.503 41.094 -1.591 RESID 17 (F): H 7.690 7.690 7.633 0.057 RESID 18 (V): HA 4.893 4.893 4.225 0.668 RESID 18 (V): CA 58.728 58.728 61.639 -2.911 RESID 18 (V): CB 35.994 35.994 32.836 3.158 RESID 18 (V): H 7.549 7.549 8.114 -0.565 RESID 19 (Y): HA 4.419 4.419 4.791 -0.372 RESID 19 (Y): CB 39.210 39.210 39.825 -0.615 RESID 19 (Y): H 7.528 7.528 8.613 -1.085 RESID 20 (C): HA 4.912 4.912 4.244 0.668 RESID 20 (C): CA 55.045 55.045 57.798 -2.753 RESID 20 (C): CB 40.529 40.529 31.178 9.351 RESID 20 (C): H 8.399 8.399 7.850 0.549 RESID 21 (C): N 121.142 121.142 122.310 -1.168 RESID 21 (C): HA 4.628 4.628 4.452 0.176 RESID 21 (C): CA 53.306 53.306 58.748 -5.442 RESID 21 (C): CB 37.726 37.726 26.786 10.940 RESID 21 (C): H 9.291 9.291 8.690 0.601 RESID 22 (P): HA 4.216 4.216 4.273 -0.057 RESID 22 (P): CA 64.242 64.242 64.313 -0.071 RESID 22 (P): CB 31.749 31.749 31.710 0.039 RESID 23 (G): N 111.521 111.521 109.879 1.642 RESID 23 (G): CA 44.618 44.618 44.722 -0.104 RESID 23 (G): H 8.603 8.603 8.466 0.137 RESID 24 (L): N 119.440 119.440 121.122 -1.682 RESID 24 (L): HA 4.706 4.706 4.712 -0.006 RESID 24 (L): CA 52.692 52.692 53.754 -1.062 RESID 24 (L): CB 44.385 44.385 43.551 0.834 RESID 24 (L): H 7.774 7.774 7.315 0.459 RESID 25 (I): N 114.487 114.487 115.370 -0.883 RESID 25 (I): HA 4.438 4.438 4.500 -0.062 RESID 25 (I): CB 42.336 42.336 40.291 2.045 RESID 25 (I): H 8.265 8.265 8.735 -0.470 RESID 26 (C): N 123.741 123.741 127.236 -3.495 RESID 26 (C): HA 4.624 4.624 4.857 -0.233 RESID 26 (C): CA 55.914 55.914 58.061 -2.147 RESID 26 (C): CB 39.778 39.778 25.586 14.192 RESID 26 (C): H 8.668 8.668 8.803 -0.135 RESID 27 (G): N 118.253 118.253 116.069 2.184 RESID 27 (G): CA 43.012 43.012 45.833 -2.821 RESID 27 (G): H 8.330 8.330 8.549 -0.218 RESID 28 (P): HA 4.490 4.490 4.394 0.096 RESID 28 (P): CA 62.587 62.587 65.052 -2.465 RESID 28 (P): CB 27.868 27.868 31.842 -3.974 RESID 29 (F): N 110.773 110.773 114.149 -3.376 RESID 29 (F): HA 3.643 3.643 4.546 -0.903 RESID 29 (F): CA 50.361 50.361 58.163 -7.802 RESID 29 (F): CB 37.549 37.549 40.077 -2.528 RESID 29 (F): H 8.257 8.257 7.755 0.502 RESID 30 (V): N 108.125 108.125 116.777 -8.652 RESID 30 (V): HA 4.998 4.998 4.379 0.619 RESID 30 (V): CA 58.219 58.219 60.555 -2.336 RESID 30 (V): CB 36.646 36.646 34.283 2.363 RESID 30 (V): H 6.842 6.842 7.730 -0.888 RESID 31 (C): N 121.703 121.703 117.884 3.819 RESID 31 (C): HA 4.931 4.931 5.276 -0.345 RESID 31 (C): CA 55.292 55.292 58.832 -3.540 RESID 31 (C): CB 40.733 40.733 28.233 12.500 RESID 31 (C): H 8.515 8.515 7.970 0.545 N HA C CA CB H RESID 3 (C): -5.001 -0.225 ----- -2.440 12.444 -0.235 RESID 4 (Q): -0.275 -0.092 ----- ----- 1.075 0.911 RESID 5 (E): -1.533 -0.105 ----- -2.976 -1.578 -1.017 RESID 6 (K): -0.249 -0.867 ----- 0.493 0.349 -0.884 RESID 7 (W): -3.299 -0.714 ----- 2.678 -1.158 0.897 RESID 8 (E): -4.362 0.107 ----- ----- -0.356 0.352 RESID 9 (Y): 0.997 0.190 ----- 0.776 -0.133 -0.749 RESID 10 (C): ----- 0.807 ----- -4.039 13.228 0.238 RESID 11 (I): -11.467 0.035 ----- ----- 1.190 -0.084 RESID 12 (V): ----- -0.169 ----- -0.369 1.246 -0.159 RESID 13 (P): ----- -0.222 ----- 0.028 0.051 ----- RESID 14 (I): ----- -0.262 ----- -2.662 1.273 0.431 RESID 16 (G): -7.682 ----- ----- 0.504 ----- -0.743 RESID 17 (F): ----- -0.327 ----- ----- -1.591 0.057 RESID 18 (V): ----- 0.668 ----- -2.911 3.158 -0.565 RESID 19 (Y): ----- -0.372 ----- ----- -0.615 -1.085 RESID 20 (C): ----- 0.668 ----- -2.753 9.351 0.549 RESID 21 (C): -1.168 0.176 ----- -5.442 10.940 0.601 RESID 22 (P): ----- -0.057 ----- -0.071 0.039 ----- RESID 23 (G): 1.642 ----- ----- -0.104 ----- 0.137 RESID 24 (L): -1.682 -0.006 ----- -1.062 0.834 0.459 RESID 25 (I): -0.883 -0.062 ----- ----- 2.045 -0.470 RESID 26 (C): -3.495 -0.233 ----- -2.147 14.192 -0.135 RESID 27 (G): 2.184 ----- ----- -2.821 ----- -0.218 RESID 28 (P): ----- 0.096 ----- -2.465 -3.974 ----- RESID 29 (F): -3.376 -0.903 ----- -7.802 -2.528 0.502 RESID 30 (V): -8.652 0.619 ----- -2.336 2.363 -0.888 RESID 31 (C): 3.819 -0.345 ----- -3.540 12.500 0.545 DATA CS_STAT_INFO N RMS: 4.503 ppm Count: 19 Average Difference: 2.515 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 32 Average Difference: 0.058 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.892 ppm Count: 23 Average Difference: 1.856 +/- 2.269 ppm DATA CS_STAT_INFO CB RMS: 6.080 ppm Count: 26 Average Difference: -2.732 +/- 5.539 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 26 Average Difference: 0.057 +/- 0.598 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.404 -0.779 RESID 2 (D): HA 4.778 4.778 4.847 -0.069 RESID 2 (D): CA 52.775 52.775 53.292 -0.517 RESID 2 (D): CB 37.967 37.967 42.479 -4.512 RESID 2 (D): H 8.669 8.669 8.496 0.173 RESID 3 (C): N 113.713 113.713 116.558 -2.845 RESID 3 (C): HA 4.790 4.790 4.736 0.054 RESID 3 (C): CA 53.912 53.912 56.786 -2.874 RESID 3 (C): CB 43.345 43.345 30.805 12.540 RESID 3 (C): H 7.661 7.661 8.532 -0.871 RESID 4 (Q): N 118.330 118.330 118.685 -0.355 RESID 4 (Q): HA 4.440 4.440 4.712 -0.272 RESID 4 (Q): CB 32.094 32.094 31.028 1.066 RESID 4 (Q): H 8.770 8.770 8.355 0.415 RESID 5 (E): N 120.832 120.832 121.241 -0.409 RESID 5 (E): HA 4.043 4.043 4.063 -0.020 RESID 5 (E): CA 53.922 53.922 56.887 -2.965 RESID 5 (E): CB 29.327 29.327 30.372 -1.044 RESID 5 (E): H 7.629 7.629 8.798 -1.169 RESID 6 (K): N 119.543 119.543 120.003 -0.460 RESID 6 (K): HA 3.151 3.151 3.943 -0.792 RESID 6 (K): CA 59.015 59.015 58.977 0.038 RESID 6 (K): CB 32.388 32.388 32.123 0.265 RESID 6 (K): H 7.670 7.670 8.644 -0.974 RESID 7 (W): N 115.545 115.545 118.095 -2.550 RESID 7 (W): HA 4.048 4.048 4.684 -0.636 RESID 7 (W): CA 58.717 58.717 56.342 2.375 RESID 7 (W): CB 27.295 27.295 28.907 -1.612 RESID 7 (W): H 8.913 8.913 7.888 1.025 RESID 8 (E): N 115.184 115.184 117.629 -2.445 RESID 8 (E): HA 4.413 4.413 4.135 0.278 RESID 8 (E): CB 29.536 29.536 30.689 -1.153 RESID 8 (E): H 7.779 7.779 7.234 0.545 RESID 9 (Y): N 118.021 118.021 118.275 -0.254 RESID 9 (Y): HA 4.924 4.924 4.384 0.540 RESID 9 (Y): CA 59.058 59.058 60.983 -1.925 RESID 9 (Y): CB 39.219 39.219 38.199 1.020 RESID 9 (Y): H 7.863 7.863 8.587 -0.724 RESID 10 (C): HA 4.933 4.933 3.920 1.013 RESID 10 (C): CA 54.821 54.821 60.854 -6.033 RESID 10 (C): CB 40.569 40.569 26.446 14.123 RESID 10 (C): H 8.273 8.273 8.351 -0.078 RESID 11 (I): N 115.502 115.502 123.308 -7.806 RESID 11 (I): HA 4.410 4.410 4.329 0.081 RESID 11 (I): CB 42.112 42.112 37.983 4.129 RESID 11 (I): H 8.313 8.313 7.609 0.704 RESID 12 (V): HA 4.521 4.521 4.457 0.064 RESID 12 (V): CA 57.736 57.736 59.259 -1.523 RESID 12 (V): CB 34.704 34.704 32.342 2.362 RESID 12 (V): H 8.218 8.218 8.293 -0.075 RESID 13 (P): HA 4.119 4.119 4.505 -0.386 RESID 13 (P): CA 64.402 64.402 63.708 0.694 RESID 13 (P): CB 31.742 31.742 31.945 -0.203 RESID 14 (I): HA 4.117 4.117 4.298 -0.181 RESID 14 (I): CA 55.871 55.871 60.273 -4.402 RESID 14 (I): CB 42.329 42.329 39.332 2.997 RESID 14 (I): H 7.703 7.703 7.483 0.220 RESID 16 (G): N 106.027 106.027 110.119 -4.092 RESID 16 (G): CA 45.406 45.406 44.721 0.685 RESID 16 (G): H 7.983 7.983 8.692 -0.709 RESID 17 (F): HA 4.509 4.509 4.794 -0.285 RESID 17 (F): CB 39.503 39.503 41.447 -1.944 RESID 17 (F): H 7.690 7.690 7.434 0.256 RESID 18 (V): HA 4.893 4.893 4.506 0.387 RESID 18 (V): CA 58.728 58.728 59.621 -0.893 RESID 18 (V): CB 35.994 35.994 33.760 2.234 RESID 18 (V): H 7.549 7.549 8.381 -0.832 RESID 19 (Y): HA 4.419 4.419 4.999 -0.580 RESID 19 (Y): CB 39.210 39.210 39.517 -0.307 RESID 19 (Y): H 7.528 7.528 7.754 -0.226 RESID 20 (C): HA 4.912 4.912 4.660 0.252 RESID 20 (C): CA 55.045 55.045 57.500 -2.455 RESID 20 (C): CB 40.529 40.529 26.245 14.284 RESID 20 (C): H 8.399 8.399 8.630 -0.231 RESID 21 (C): N 121.142 121.142 125.163 -4.021 RESID 21 (C): HA 4.628 4.628 4.253 0.375 RESID 21 (C): CA 53.306 53.306 59.317 -6.011 RESID 21 (C): CB 37.726 37.726 26.044 11.682 RESID 21 (C): H 9.291 9.291 8.776 0.515 RESID 22 (P): HA 4.216 4.216 4.398 -0.182 RESID 22 (P): CA 64.242 64.242 64.512 -0.270 RESID 22 (P): CB 31.749 31.749 31.821 -0.072 RESID 23 (G): N 111.521 111.521 110.329 1.192 RESID 23 (G): CA 44.618 44.618 44.705 -0.087 RESID 23 (G): H 8.603 8.603 8.579 0.024 RESID 24 (L): N 119.440 119.440 121.975 -2.535 RESID 24 (L): HA 4.706 4.706 4.606 0.100 RESID 24 (L): CA 52.692 52.692 54.198 -1.506 RESID 24 (L): CB 44.385 44.385 43.297 1.088 RESID 24 (L): H 7.774 7.774 7.417 0.357 RESID 25 (I): N 114.487 114.487 115.947 -1.460 RESID 25 (I): HA 4.438 4.438 4.591 -0.153 RESID 25 (I): CB 42.336 42.336 40.773 1.563 RESID 25 (I): H 8.265 8.265 8.648 -0.383 RESID 26 (C): N 123.741 123.741 126.572 -2.831 RESID 26 (C): HA 4.624 4.624 4.853 -0.229 RESID 26 (C): CA 55.914 55.914 58.804 -2.890 RESID 26 (C): CB 39.778 39.778 25.499 14.279 RESID 26 (C): H 8.668 8.668 8.893 -0.225 RESID 27 (G): N 118.253 118.253 115.991 2.262 RESID 27 (G): CA 43.012 43.012 45.865 -2.853 RESID 27 (G): H 8.330 8.330 8.575 -0.245 RESID 28 (P): HA 4.490 4.490 4.476 0.014 RESID 28 (P): CA 62.587 62.587 63.982 -1.395 RESID 28 (P): CB 27.868 27.868 32.112 -4.244 RESID 29 (F): N 110.773 110.773 113.243 -2.470 RESID 29 (F): HA 3.643 3.643 4.738 -1.095 RESID 29 (F): CA 50.361 50.361 57.905 -7.544 RESID 29 (F): CB 37.549 37.549 41.097 -3.549 RESID 29 (F): H 8.257 8.257 7.851 0.406 RESID 30 (V): N 108.125 108.125 114.967 -6.842 RESID 30 (V): HA 4.998 4.998 4.472 0.526 RESID 30 (V): CA 58.219 58.219 59.116 -0.897 RESID 30 (V): CB 36.646 36.646 33.994 2.652 RESID 30 (V): H 6.842 6.842 7.594 -0.752 RESID 31 (C): N 121.703 121.703 117.727 3.976 RESID 31 (C): HA 4.931 4.931 5.319 -0.388 RESID 31 (C): CA 55.292 55.292 58.387 -3.095 RESID 31 (C): CB 40.733 40.733 28.680 12.053 RESID 31 (C): H 8.515 8.515 8.185 0.330 N HA C CA CB H RESID 3 (C): -2.845 0.054 ----- -2.874 12.540 -0.871 RESID 4 (Q): -0.355 -0.272 ----- ----- 1.066 0.415 RESID 5 (E): -0.409 -0.020 ----- -2.965 -1.044 -1.169 RESID 6 (K): -0.460 -0.792 ----- 0.038 0.265 -0.974 RESID 7 (W): -2.550 -0.636 ----- 2.375 -1.612 1.025 RESID 8 (E): -2.445 0.278 ----- ----- -1.153 0.545 RESID 9 (Y): -0.254 0.540 ----- -1.925 1.020 -0.724 RESID 10 (C): ----- 1.013 ----- -6.033 14.123 -0.078 RESID 11 (I): -7.806 0.081 ----- ----- 4.129 0.704 RESID 12 (V): ----- 0.064 ----- -1.523 2.362 -0.075 RESID 13 (P): ----- -0.386 ----- 0.694 -0.203 ----- RESID 14 (I): ----- -0.181 ----- -4.402 2.997 0.220 RESID 16 (G): -4.092 ----- ----- 0.685 ----- -0.709 RESID 17 (F): ----- -0.285 ----- ----- -1.944 0.256 RESID 18 (V): ----- 0.387 ----- -0.893 2.234 -0.832 RESID 19 (Y): ----- -0.580 ----- ----- -0.307 -0.226 RESID 20 (C): ----- 0.252 ----- -2.455 14.284 -0.231 RESID 21 (C): -4.021 0.375 ----- -6.011 11.682 0.515 RESID 22 (P): ----- -0.182 ----- -0.270 -0.072 ----- RESID 23 (G): 1.192 ----- ----- -0.087 ----- 0.024 RESID 24 (L): -2.535 0.100 ----- -1.506 1.088 0.357 RESID 25 (I): -1.460 -0.153 ----- ----- 1.563 -0.383 RESID 26 (C): -2.831 -0.229 ----- -2.890 14.279 -0.225 RESID 27 (G): 2.262 ----- ----- -2.853 ----- -0.245 RESID 28 (P): ----- 0.014 ----- -1.395 -4.244 ----- RESID 29 (F): -2.470 -1.095 ----- -7.544 -3.549 0.406 RESID 30 (V): -6.842 0.526 ----- -0.897 2.652 -0.752 RESID 31 (C): 3.976 -0.388 ----- -3.095 12.053 0.330 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 19 Average Difference: 1.828 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 32 Average Difference: 0.036 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.070 ppm Count: 23 Average Difference: 2.015 +/- 2.368 ppm DATA CS_STAT_INFO CB RMS: 6.667 ppm Count: 26 Average Difference: -3.065 +/- 6.038 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 26 Average Difference: 0.097 +/- 0.577 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 125.697 -4.072 RESID 2 (D): HA 4.778 4.778 4.829 -0.051 RESID 2 (D): CA 52.775 52.775 54.732 -1.957 RESID 2 (D): CB 37.967 37.967 39.979 -2.012 RESID 2 (D): H 8.669 8.669 8.524 0.145 RESID 3 (C): N 113.713 113.713 117.901 -4.188 RESID 3 (C): HA 4.790 4.790 4.928 -0.138 RESID 3 (C): CA 53.912 53.912 57.434 -3.522 RESID 3 (C): CB 43.345 43.345 30.890 12.455 RESID 3 (C): H 7.661 7.661 8.110 -0.449 RESID 4 (Q): N 118.330 118.330 119.761 -1.431 RESID 4 (Q): HA 4.440 4.440 4.533 -0.093 RESID 4 (Q): CB 32.094 32.094 30.816 1.278 RESID 4 (Q): H 8.770 8.770 8.035 0.735 RESID 5 (E): N 120.832 120.832 121.314 -0.482 RESID 5 (E): HA 4.043 4.043 4.147 -0.104 RESID 5 (E): CA 53.922 53.922 56.826 -2.904 RESID 5 (E): CB 29.327 29.327 30.609 -1.282 RESID 5 (E): H 7.629 7.629 8.808 -1.179 RESID 6 (K): N 119.543 119.543 119.745 -0.202 RESID 6 (K): HA 3.151 3.151 3.978 -0.827 RESID 6 (K): CA 59.015 59.015 58.809 0.206 RESID 6 (K): CB 32.388 32.388 32.239 0.149 RESID 6 (K): H 7.670 7.670 8.647 -0.977 RESID 7 (W): N 115.545 115.545 118.403 -2.858 RESID 7 (W): HA 4.048 4.048 4.735 -0.687 RESID 7 (W): CA 58.717 58.717 56.209 2.507 RESID 7 (W): CB 27.295 27.295 28.761 -1.466 RESID 7 (W): H 8.913 8.913 7.982 0.930 RESID 8 (E): N 115.184 115.184 117.932 -2.748 RESID 8 (E): HA 4.413 4.413 4.486 -0.073 RESID 8 (E): CB 29.536 29.536 30.603 -1.067 RESID 8 (E): H 7.779 7.779 7.549 0.230 RESID 9 (Y): N 118.021 118.021 120.363 -2.342 RESID 9 (Y): HA 4.924 4.924 4.436 0.488 RESID 9 (Y): CA 59.058 59.058 61.029 -1.971 RESID 9 (Y): CB 39.219 39.219 39.232 -0.013 RESID 9 (Y): H 7.863 7.863 8.769 -0.906 RESID 10 (C): HA 4.933 4.933 4.160 0.773 RESID 10 (C): CA 54.821 54.821 58.589 -3.768 RESID 10 (C): CB 40.569 40.569 26.997 13.572 RESID 10 (C): H 8.273 8.273 7.980 0.293 RESID 11 (I): N 115.502 115.502 125.674 -10.172 RESID 11 (I): HA 4.410 4.410 4.529 -0.119 RESID 11 (I): CB 42.112 42.112 41.685 0.427 RESID 11 (I): H 8.313 8.313 8.186 0.127 RESID 12 (V): HA 4.521 4.521 4.799 -0.278 RESID 12 (V): CA 57.736 57.736 59.854 -2.118 RESID 12 (V): CB 34.704 34.704 32.861 1.843 RESID 12 (V): H 8.218 8.218 8.712 -0.494 RESID 13 (P): HA 4.119 4.119 4.435 -0.316 RESID 13 (P): CA 64.402 64.402 64.611 -0.209 RESID 13 (P): CB 31.742 31.742 32.311 -0.569 RESID 14 (I): HA 4.117 4.117 4.426 -0.309 RESID 14 (I): CA 55.871 55.871 59.466 -3.595 RESID 14 (I): CB 42.329 42.329 42.330 -0.001 RESID 14 (I): H 7.703 7.703 7.657 0.046 RESID 16 (G): N 106.027 106.027 110.876 -4.849 RESID 16 (G): CA 45.406 45.406 44.530 0.876 RESID 16 (G): H 7.983 7.983 8.586 -0.603 RESID 17 (F): HA 4.509 4.509 4.732 -0.223 RESID 17 (F): CB 39.503 39.503 41.394 -1.891 RESID 17 (F): H 7.690 7.690 8.073 -0.383 RESID 18 (V): HA 4.893 4.893 4.602 0.291 RESID 18 (V): CA 58.728 58.728 59.470 -0.742 RESID 18 (V): CB 35.994 35.994 34.772 1.222 RESID 18 (V): H 7.549 7.549 8.182 -0.633 RESID 19 (Y): HA 4.419 4.419 4.833 -0.414 RESID 19 (Y): CB 39.210 39.210 37.811 1.399 RESID 19 (Y): H 7.528 7.528 8.648 -1.120 RESID 20 (C): HA 4.912 4.912 4.722 0.190 RESID 20 (C): CA 55.045 55.045 58.468 -3.423 RESID 20 (C): CB 40.529 40.529 31.734 8.795 RESID 20 (C): H 8.399 8.399 8.406 -0.007 RESID 21 (C): N 121.142 121.142 122.813 -1.671 RESID 21 (C): HA 4.628 4.628 4.581 0.047 RESID 21 (C): CA 53.306 53.306 58.821 -5.515 RESID 21 (C): CB 37.726 37.726 26.930 10.796 RESID 21 (C): H 9.291 9.291 8.892 0.399 RESID 22 (P): HA 4.216 4.216 4.355 -0.139 RESID 22 (P): CA 64.242 64.242 64.306 -0.064 RESID 22 (P): CB 31.749 31.749 31.791 -0.042 RESID 23 (G): N 111.521 111.521 110.033 1.488 RESID 23 (G): CA 44.618 44.618 44.715 -0.097 RESID 23 (G): H 8.603 8.603 8.505 0.098 RESID 24 (L): N 119.440 119.440 121.576 -2.136 RESID 24 (L): HA 4.706 4.706 4.631 0.075 RESID 24 (L): CA 52.692 52.692 54.026 -1.335 RESID 24 (L): CB 44.385 44.385 43.315 1.070 RESID 24 (L): H 7.774 7.774 7.380 0.394 RESID 25 (I): N 114.487 114.487 116.547 -2.060 RESID 25 (I): HA 4.438 4.438 4.492 -0.054 RESID 25 (I): CB 42.336 42.336 40.572 1.764 RESID 25 (I): H 8.265 8.265 8.681 -0.416 RESID 26 (C): N 123.741 123.741 127.008 -3.267 RESID 26 (C): HA 4.624 4.624 4.848 -0.225 RESID 26 (C): CA 55.914 55.914 58.529 -2.615 RESID 26 (C): CB 39.778 39.778 25.306 14.472 RESID 26 (C): H 8.668 8.668 8.970 -0.302 RESID 27 (G): N 118.253 118.253 116.660 1.593 RESID 27 (G): CA 43.012 43.012 45.831 -2.819 RESID 27 (G): H 8.330 8.330 8.424 -0.094 RESID 28 (P): HA 4.490 4.490 4.293 0.197 RESID 28 (P): CA 62.587 62.587 65.365 -2.778 RESID 28 (P): CB 27.868 27.868 31.800 -3.932 RESID 29 (F): N 110.773 110.773 113.114 -2.341 RESID 29 (F): HA 3.643 3.643 4.419 -0.776 RESID 29 (F): CA 50.361 50.361 58.085 -7.724 RESID 29 (F): CB 37.549 37.549 39.959 -2.410 RESID 29 (F): H 8.257 8.257 7.760 0.497 RESID 30 (V): N 108.125 108.125 116.762 -8.637 RESID 30 (V): HA 4.998 4.998 4.405 0.593 RESID 30 (V): CA 58.219 58.219 60.684 -2.466 RESID 30 (V): CB 36.646 36.646 34.139 2.507 RESID 30 (V): H 6.842 6.842 7.695 -0.853 RESID 31 (C): N 121.703 121.703 117.978 3.725 RESID 31 (C): HA 4.931 4.931 5.262 -0.331 RESID 31 (C): CA 55.292 55.292 58.765 -3.473 RESID 31 (C): CB 40.733 40.733 28.157 12.576 RESID 31 (C): H 8.515 8.515 8.089 0.426 N HA C CA CB H RESID 3 (C): -4.188 -0.138 ----- -3.522 12.455 -0.449 RESID 4 (Q): -1.431 -0.093 ----- ----- 1.278 0.735 RESID 5 (E): -0.482 -0.104 ----- -2.904 -1.282 -1.179 RESID 6 (K): -0.202 -0.827 ----- 0.206 0.149 -0.977 RESID 7 (W): -2.858 -0.687 ----- 2.507 -1.466 0.930 RESID 8 (E): -2.748 -0.073 ----- ----- -1.067 0.230 RESID 9 (Y): -2.342 0.488 ----- -1.971 -0.013 -0.906 RESID 10 (C): ----- 0.773 ----- -3.768 13.572 0.293 RESID 11 (I): -10.172 -0.119 ----- ----- 0.427 0.127 RESID 12 (V): ----- -0.278 ----- -2.118 1.843 -0.494 RESID 13 (P): ----- -0.316 ----- -0.209 -0.569 ----- RESID 14 (I): ----- -0.309 ----- -3.595 -0.001 0.046 RESID 16 (G): -4.849 ----- ----- 0.876 ----- -0.603 RESID 17 (F): ----- -0.223 ----- ----- -1.891 -0.383 RESID 18 (V): ----- 0.291 ----- -0.742 1.222 -0.633 RESID 19 (Y): ----- -0.414 ----- ----- 1.399 -1.120 RESID 20 (C): ----- 0.190 ----- -3.423 8.795 -0.007 RESID 21 (C): -1.671 0.047 ----- -5.515 10.796 0.399 RESID 22 (P): ----- -0.139 ----- -0.064 -0.042 ----- RESID 23 (G): 1.488 ----- ----- -0.097 ----- 0.098 RESID 24 (L): -2.136 0.075 ----- -1.335 1.070 0.394 RESID 25 (I): -2.060 -0.054 ----- ----- 1.764 -0.416 RESID 26 (C): -3.267 -0.225 ----- -2.615 14.472 -0.302 RESID 27 (G): 1.593 ----- ----- -2.819 ----- -0.094 RESID 28 (P): ----- 0.197 ----- -2.778 -3.932 ----- RESID 29 (F): -2.341 -0.776 ----- -7.724 -2.410 0.497 RESID 30 (V): -8.637 0.593 ----- -2.466 2.507 -0.853 RESID 31 (C): 3.725 -0.331 ----- -3.473 12.576 0.426 DATA CS_STAT_INFO N RMS: 4.011 ppm Count: 19 Average Difference: 2.455 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 32 Average Difference: 0.068 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.037 ppm Count: 23 Average Difference: 2.152 +/- 2.190 ppm DATA CS_STAT_INFO CB RMS: 6.058 ppm Count: 26 Average Difference: -2.679 +/- 5.541 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 26 Average Difference: 0.157 +/- 0.582 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 120.900 0.725 RESID 2 (D): HA 4.778 4.778 4.934 -0.156 RESID 2 (D): CA 52.775 52.775 53.472 -0.697 RESID 2 (D): CB 37.967 37.967 41.560 -3.593 RESID 2 (D): H 8.669 8.669 8.436 0.233 RESID 3 (C): N 113.713 113.713 115.674 -1.961 RESID 3 (C): HA 4.790 4.790 5.317 -0.527 RESID 3 (C): CA 53.912 53.912 55.826 -1.914 RESID 3 (C): CB 43.345 43.345 30.947 12.398 RESID 3 (C): H 7.661 7.661 8.328 -0.667 RESID 4 (Q): N 118.330 118.330 118.680 -0.350 RESID 4 (Q): HA 4.440 4.440 4.677 -0.237 RESID 4 (Q): CB 32.094 32.094 31.239 0.855 RESID 4 (Q): H 8.770 8.770 8.735 0.035 RESID 5 (E): N 120.832 120.832 120.903 -0.071 RESID 5 (E): HA 4.043 4.043 4.138 -0.095 RESID 5 (E): CA 53.922 53.922 56.791 -2.869 RESID 5 (E): CB 29.327 29.327 30.517 -1.190 RESID 5 (E): H 7.629 7.629 8.793 -1.164 RESID 6 (K): N 119.543 119.543 119.766 -0.223 RESID 6 (K): HA 3.151 3.151 3.965 -0.814 RESID 6 (K): CA 59.015 59.015 58.857 0.158 RESID 6 (K): CB 32.388 32.388 32.184 0.204 RESID 6 (K): H 7.670 7.670 8.642 -0.972 RESID 7 (W): N 115.545 115.545 118.098 -2.553 RESID 7 (W): HA 4.048 4.048 4.678 -0.630 RESID 7 (W): CA 58.717 58.717 56.394 2.323 RESID 7 (W): CB 27.295 27.295 29.020 -1.725 RESID 7 (W): H 8.913 8.913 7.831 1.082 RESID 8 (E): N 115.184 115.184 117.435 -2.251 RESID 8 (E): HA 4.413 4.413 4.164 0.249 RESID 8 (E): CB 29.536 29.536 30.715 -1.179 RESID 8 (E): H 7.779 7.779 7.203 0.576 RESID 9 (Y): N 118.021 118.021 118.271 -0.250 RESID 9 (Y): HA 4.924 4.924 4.210 0.714 RESID 9 (Y): CA 59.058 59.058 61.396 -2.338 RESID 9 (Y): CB 39.219 39.219 38.286 0.933 RESID 9 (Y): H 7.863 7.863 8.668 -0.805 RESID 10 (C): HA 4.933 4.933 3.982 0.951 RESID 10 (C): CA 54.821 54.821 60.852 -6.031 RESID 10 (C): CB 40.569 40.569 26.657 13.912 RESID 10 (C): H 8.273 8.273 7.940 0.333 RESID 11 (I): N 115.502 115.502 123.286 -7.784 RESID 11 (I): HA 4.410 4.410 4.409 0.001 RESID 11 (I): CB 42.112 42.112 38.147 3.965 RESID 11 (I): H 8.313 8.313 8.117 0.196 RESID 12 (V): HA 4.521 4.521 4.591 -0.070 RESID 12 (V): CA 57.736 57.736 58.333 -0.597 RESID 12 (V): CB 34.704 34.704 35.691 -0.987 RESID 12 (V): H 8.218 8.218 8.516 -0.298 RESID 13 (P): HA 4.119 4.119 4.718 -0.599 RESID 13 (P): CA 64.402 64.402 63.386 1.016 RESID 13 (P): CB 31.742 31.742 30.910 0.832 RESID 14 (I): HA 4.117 4.117 4.290 -0.173 RESID 14 (I): CA 55.871 55.871 59.743 -3.872 RESID 14 (I): CB 42.329 42.329 39.279 3.050 RESID 14 (I): H 7.703 7.703 7.310 0.393 RESID 16 (G): N 106.027 106.027 113.037 -7.010 RESID 16 (G): CA 45.406 45.406 44.476 0.930 RESID 16 (G): H 7.983 7.983 8.559 -0.576 RESID 17 (F): HA 4.509 4.509 4.242 0.267 RESID 17 (F): CB 39.503 39.503 39.785 -0.282 RESID 17 (F): H 7.690 7.690 7.812 -0.122 RESID 18 (V): HA 4.893 4.893 3.982 0.911 RESID 18 (V): CA 58.728 58.728 60.353 -1.625 RESID 18 (V): CB 35.994 35.994 33.271 2.723 RESID 18 (V): H 7.549 7.549 7.268 0.281 RESID 19 (Y): HA 4.419 4.419 4.775 -0.356 RESID 19 (Y): CB 39.210 39.210 40.251 -1.041 RESID 19 (Y): H 7.528 7.528 8.408 -0.880 RESID 20 (C): HA 4.912 4.912 5.044 -0.132 RESID 20 (C): CA 55.045 55.045 57.103 -2.058 RESID 20 (C): CB 40.529 40.529 26.903 13.626 RESID 20 (C): H 8.399 8.399 8.683 -0.284 RESID 21 (C): N 121.142 121.142 124.876 -3.734 RESID 21 (C): HA 4.628 4.628 4.424 0.204 RESID 21 (C): CA 53.306 53.306 59.380 -6.074 RESID 21 (C): CB 37.726 37.726 26.214 11.512 RESID 21 (C): H 9.291 9.291 8.803 0.488 RESID 22 (P): HA 4.216 4.216 4.296 -0.080 RESID 22 (P): CA 64.242 64.242 64.448 -0.206 RESID 22 (P): CB 31.749 31.749 31.846 -0.097 RESID 23 (G): N 111.521 111.521 108.976 2.545 RESID 23 (G): CA 44.618 44.618 44.832 -0.214 RESID 23 (G): H 8.603 8.603 8.560 0.043 RESID 24 (L): N 119.440 119.440 121.080 -1.640 RESID 24 (L): HA 4.706 4.706 4.668 0.038 RESID 24 (L): CA 52.692 52.692 53.923 -1.231 RESID 24 (L): CB 44.385 44.385 43.460 0.925 RESID 24 (L): H 7.774 7.774 7.301 0.473 RESID 25 (I): N 114.487 114.487 115.946 -1.459 RESID 25 (I): HA 4.438 4.438 4.596 -0.158 RESID 25 (I): CB 42.336 42.336 40.808 1.528 RESID 25 (I): H 8.265 8.265 8.824 -0.559 RESID 26 (C): N 123.741 123.741 126.795 -3.054 RESID 26 (C): HA 4.624 4.624 4.889 -0.265 RESID 26 (C): CA 55.914 55.914 58.655 -2.741 RESID 26 (C): CB 39.778 39.778 25.589 14.189 RESID 26 (C): H 8.668 8.668 8.929 -0.261 RESID 27 (G): N 118.253 118.253 115.567 2.686 RESID 27 (G): CA 43.012 43.012 45.528 -2.516 RESID 27 (G): H 8.330 8.330 8.565 -0.235 RESID 28 (P): HA 4.490 4.490 4.131 0.359 RESID 28 (P): CA 62.587 62.587 64.746 -2.159 RESID 28 (P): CB 27.868 27.868 31.707 -3.839 RESID 29 (F): N 110.773 110.773 112.934 -2.161 RESID 29 (F): HA 3.643 3.643 4.760 -1.117 RESID 29 (F): CA 50.361 50.361 57.350 -6.989 RESID 29 (F): CB 37.549 37.549 40.493 -2.944 RESID 29 (F): H 8.257 8.257 8.088 0.169 RESID 30 (V): N 108.125 108.125 113.551 -5.426 RESID 30 (V): HA 4.998 4.998 4.534 0.464 RESID 30 (V): CA 58.219 58.219 59.475 -1.256 RESID 30 (V): CB 36.646 36.646 34.263 2.383 RESID 30 (V): H 6.842 6.842 7.641 -0.799 RESID 31 (C): N 121.703 121.703 117.494 4.209 RESID 31 (C): HA 4.931 4.931 5.250 -0.319 RESID 31 (C): CA 55.292 55.292 58.624 -3.332 RESID 31 (C): CB 40.733 40.733 28.013 12.720 RESID 31 (C): H 8.515 8.515 7.983 0.532 N HA C CA CB H RESID 3 (C): -1.961 -0.527 ----- -1.914 12.398 -0.667 RESID 4 (Q): -0.350 -0.237 ----- ----- 0.855 0.035 RESID 5 (E): -0.071 -0.095 ----- -2.869 -1.190 -1.164 RESID 6 (K): -0.223 -0.814 ----- 0.158 0.204 -0.972 RESID 7 (W): -2.553 -0.630 ----- 2.323 -1.725 1.082 RESID 8 (E): -2.251 0.249 ----- ----- -1.179 0.576 RESID 9 (Y): -0.250 0.714 ----- -2.338 0.933 -0.805 RESID 10 (C): ----- 0.951 ----- -6.031 13.912 0.333 RESID 11 (I): -7.784 0.001 ----- ----- 3.965 0.196 RESID 12 (V): ----- -0.070 ----- -0.597 -0.987 -0.298 RESID 13 (P): ----- -0.599 ----- 1.016 0.832 ----- RESID 14 (I): ----- -0.173 ----- -3.872 3.050 0.393 RESID 16 (G): -7.010 ----- ----- 0.930 ----- -0.576 RESID 17 (F): ----- 0.267 ----- ----- -0.282 -0.122 RESID 18 (V): ----- 0.911 ----- -1.625 2.723 0.281 RESID 19 (Y): ----- -0.356 ----- ----- -1.041 -0.880 RESID 20 (C): ----- -0.132 ----- -2.058 13.626 -0.284 RESID 21 (C): -3.734 0.204 ----- -6.074 11.512 0.488 RESID 22 (P): ----- -0.080 ----- -0.206 -0.097 ----- RESID 23 (G): 2.545 ----- ----- -0.214 ----- 0.043 RESID 24 (L): -1.640 0.038 ----- -1.231 0.925 0.473 RESID 25 (I): -1.459 -0.158 ----- ----- 1.528 -0.559 RESID 26 (C): -3.054 -0.265 ----- -2.741 14.189 -0.261 RESID 27 (G): 2.686 ----- ----- -2.516 ----- -0.235 RESID 28 (P): ----- 0.359 ----- -2.159 -3.839 ----- RESID 29 (F): -2.161 -1.117 ----- -6.989 -2.944 0.169 RESID 30 (V): -5.426 0.464 ----- -1.256 2.383 -0.799 RESID 31 (C): 4.209 -0.319 ----- -3.332 12.720 0.532 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 19 Average Difference: 1.566 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 32 Average Difference: 0.043 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.966 ppm Count: 23 Average Difference: 1.926 +/- 2.306 ppm DATA CS_STAT_INFO CB RMS: 6.553 ppm Count: 26 Average Difference: -3.034 +/- 5.923 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 26 Average Difference: 0.107 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 123.180 -1.555 RESID 2 (D): HA 4.778 4.778 4.880 -0.102 RESID 2 (D): CA 52.775 52.775 53.692 -0.917 RESID 2 (D): CB 37.967 37.967 41.674 -3.707 RESID 2 (D): H 8.669 8.669 8.550 0.119 RESID 3 (C): N 113.713 113.713 121.804 -8.091 RESID 3 (C): HA 4.790 4.790 4.848 -0.058 RESID 3 (C): CA 53.912 53.912 56.567 -2.655 RESID 3 (C): CB 43.345 43.345 30.691 12.654 RESID 3 (C): H 7.661 7.661 8.715 -1.054 RESID 4 (Q): N 118.330 118.330 119.933 -1.603 RESID 4 (Q): HA 4.440 4.440 4.720 -0.280 RESID 4 (Q): CB 32.094 32.094 31.573 0.521 RESID 4 (Q): H 8.770 8.770 8.251 0.519 RESID 5 (E): N 120.832 120.832 121.949 -1.117 RESID 5 (E): HA 4.043 4.043 4.127 -0.084 RESID 5 (E): CA 53.922 53.922 56.933 -3.011 RESID 5 (E): CB 29.327 29.327 30.626 -1.299 RESID 5 (E): H 7.629 7.629 8.857 -1.228 RESID 6 (K): N 119.543 119.543 119.012 0.531 RESID 6 (K): HA 3.151 3.151 3.981 -0.830 RESID 6 (K): CA 59.015 59.015 59.014 0.001 RESID 6 (K): CB 32.388 32.388 32.125 0.263 RESID 6 (K): H 7.670 7.670 8.619 -0.949 RESID 7 (W): N 115.545 115.545 117.927 -2.382 RESID 7 (W): HA 4.048 4.048 4.733 -0.685 RESID 7 (W): CA 58.717 58.717 56.210 2.507 RESID 7 (W): CB 27.295 27.295 28.774 -1.479 RESID 7 (W): H 8.913 8.913 8.028 0.885 RESID 8 (E): N 115.184 115.184 117.765 -2.581 RESID 8 (E): HA 4.413 4.413 4.182 0.231 RESID 8 (E): CB 29.536 29.536 30.259 -0.723 RESID 8 (E): H 7.779 7.779 7.227 0.552 RESID 9 (Y): N 118.021 118.021 118.530 -0.509 RESID 9 (Y): HA 4.924 4.924 4.352 0.572 RESID 9 (Y): CA 59.058 59.058 61.377 -2.319 RESID 9 (Y): CB 39.219 39.219 38.380 0.839 RESID 9 (Y): H 7.863 7.863 8.116 -0.253 RESID 10 (C): HA 4.933 4.933 3.905 1.028 RESID 10 (C): CA 54.821 54.821 60.861 -6.040 RESID 10 (C): CB 40.569 40.569 26.363 14.206 RESID 10 (C): H 8.273 8.273 8.308 -0.035 RESID 11 (I): N 115.502 115.502 123.157 -7.655 RESID 11 (I): HA 4.410 4.410 3.696 0.714 RESID 11 (I): CB 42.112 42.112 39.273 2.839 RESID 11 (I): H 8.313 8.313 7.500 0.812 RESID 12 (V): HA 4.521 4.521 4.257 0.264 RESID 12 (V): CA 57.736 57.736 58.390 -0.654 RESID 12 (V): CB 34.704 34.704 33.318 1.386 RESID 12 (V): H 8.218 8.218 7.887 0.331 RESID 13 (P): HA 4.119 4.119 4.401 -0.282 RESID 13 (P): CA 64.402 64.402 63.973 0.429 RESID 13 (P): CB 31.742 31.742 31.919 -0.177 RESID 14 (I): HA 4.117 4.117 4.391 -0.274 RESID 14 (I): CA 55.871 55.871 60.004 -4.133 RESID 14 (I): CB 42.329 42.329 39.907 2.422 RESID 14 (I): H 7.703 7.703 7.287 0.416 RESID 16 (G): N 106.027 106.027 106.346 -0.319 RESID 16 (G): CA 45.406 45.406 44.971 0.435 RESID 16 (G): H 7.983 7.983 8.704 -0.721 RESID 17 (F): HA 4.509 4.509 4.793 -0.284 RESID 17 (F): CB 39.503 39.503 41.582 -2.079 RESID 17 (F): H 7.690 7.690 7.431 0.259 RESID 18 (V): HA 4.893 4.893 4.577 0.316 RESID 18 (V): CA 58.728 58.728 60.176 -1.448 RESID 18 (V): CB 35.994 35.994 35.178 0.816 RESID 18 (V): H 7.549 7.549 8.239 -0.690 RESID 19 (Y): HA 4.419 4.419 5.131 -0.712 RESID 19 (Y): CB 39.210 39.210 39.853 -0.643 RESID 19 (Y): H 7.528 7.528 8.643 -1.115 RESID 20 (C): HA 4.912 4.912 4.781 0.131 RESID 20 (C): CA 55.045 55.045 57.523 -2.478 RESID 20 (C): CB 40.529 40.529 26.797 13.732 RESID 20 (C): H 8.399 8.399 8.661 -0.262 RESID 21 (C): N 121.142 121.142 124.444 -3.302 RESID 21 (C): HA 4.628 4.628 4.430 0.198 RESID 21 (C): CA 53.306 53.306 59.369 -6.063 RESID 21 (C): CB 37.726 37.726 26.091 11.635 RESID 21 (C): H 9.291 9.291 8.724 0.567 RESID 22 (P): HA 4.216 4.216 4.395 -0.179 RESID 22 (P): CA 64.242 64.242 63.991 0.251 RESID 22 (P): CB 31.749 31.749 32.142 -0.393 RESID 23 (G): N 111.521 111.521 110.276 1.245 RESID 23 (G): CA 44.618 44.618 44.760 -0.142 RESID 23 (G): H 8.603 8.603 8.386 0.217 RESID 24 (L): N 119.440 119.440 120.326 -0.886 RESID 24 (L): HA 4.706 4.706 4.808 -0.102 RESID 24 (L): CA 52.692 52.692 53.309 -0.617 RESID 24 (L): CB 44.385 44.385 44.531 -0.146 RESID 24 (L): H 7.774 7.774 7.354 0.420 RESID 25 (I): N 114.487 114.487 116.742 -2.255 RESID 25 (I): HA 4.438 4.438 4.607 -0.169 RESID 25 (I): CB 42.336 42.336 40.615 1.721 RESID 25 (I): H 8.265 8.265 8.753 -0.488 RESID 26 (C): N 123.741 123.741 126.416 -2.675 RESID 26 (C): HA 4.624 4.624 5.057 -0.433 RESID 26 (C): CA 55.914 55.914 58.221 -2.307 RESID 26 (C): CB 39.778 39.778 25.996 13.782 RESID 26 (C): H 8.668 8.668 8.921 -0.253 RESID 27 (G): N 118.253 118.253 115.097 3.156 RESID 27 (G): CA 43.012 43.012 45.584 -2.572 RESID 27 (G): H 8.330 8.330 8.723 -0.393 RESID 28 (P): HA 4.490 4.490 4.350 0.140 RESID 28 (P): CA 62.587 62.587 65.233 -2.646 RESID 28 (P): CB 27.868 27.868 31.848 -3.980 RESID 29 (F): N 110.773 110.773 111.415 -0.642 RESID 29 (F): HA 3.643 3.643 4.483 -0.840 RESID 29 (F): CA 50.361 50.361 58.260 -7.899 RESID 29 (F): CB 37.549 37.549 39.493 -1.944 RESID 29 (F): H 8.257 8.257 7.828 0.429 RESID 30 (V): N 108.125 108.125 115.058 -6.933 RESID 30 (V): HA 4.998 4.998 4.460 0.538 RESID 30 (V): CA 58.219 58.219 59.627 -1.408 RESID 30 (V): CB 36.646 36.646 33.873 2.773 RESID 30 (V): H 6.842 6.842 7.632 -0.790 RESID 31 (C): N 121.703 121.703 117.651 4.052 RESID 31 (C): HA 4.931 4.931 5.509 -0.578 RESID 31 (C): CA 55.292 55.292 58.787 -3.495 RESID 31 (C): CB 40.733 40.733 28.647 12.086 RESID 31 (C): H 8.515 8.515 8.113 0.402 N HA C CA CB H RESID 3 (C): -8.091 -0.058 ----- -2.655 12.654 -1.054 RESID 4 (Q): -1.603 -0.280 ----- ----- 0.521 0.519 RESID 5 (E): -1.117 -0.084 ----- -3.011 -1.299 -1.228 RESID 6 (K): 0.531 -0.830 ----- 0.001 0.263 -0.949 RESID 7 (W): -2.382 -0.685 ----- 2.507 -1.479 0.885 RESID 8 (E): -2.581 0.231 ----- ----- -0.723 0.552 RESID 9 (Y): -0.509 0.572 ----- -2.319 0.839 -0.253 RESID 10 (C): ----- 1.028 ----- -6.040 14.206 -0.035 RESID 11 (I): -7.655 0.714 ----- ----- 2.839 0.812 RESID 12 (V): ----- 0.264 ----- -0.654 1.386 0.331 RESID 13 (P): ----- -0.282 ----- 0.429 -0.177 ----- RESID 14 (I): ----- -0.274 ----- -4.133 2.422 0.416 RESID 16 (G): -0.319 ----- ----- 0.435 ----- -0.721 RESID 17 (F): ----- -0.284 ----- ----- -2.079 0.259 RESID 18 (V): ----- 0.316 ----- -1.448 0.816 -0.690 RESID 19 (Y): ----- -0.712 ----- ----- -0.643 -1.115 RESID 20 (C): ----- 0.131 ----- -2.478 13.732 -0.262 RESID 21 (C): -3.302 0.198 ----- -6.063 11.635 0.567 RESID 22 (P): ----- -0.179 ----- 0.251 -0.393 ----- RESID 23 (G): 1.245 ----- ----- -0.142 ----- 0.217 RESID 24 (L): -0.886 -0.102 ----- -0.617 -0.146 0.420 RESID 25 (I): -2.255 -0.169 ----- ----- 1.721 -0.488 RESID 26 (C): -2.675 -0.433 ----- -2.307 13.782 -0.253 RESID 27 (G): 3.156 ----- ----- -2.572 ----- -0.393 RESID 28 (P): ----- 0.140 ----- -2.646 -3.980 ----- RESID 29 (F): -0.642 -0.840 ----- -7.899 -1.944 0.429 RESID 30 (V): -6.933 0.538 ----- -1.408 2.773 -0.790 RESID 31 (C): 4.052 -0.578 ----- -3.495 12.086 0.402 DATA CS_STAT_INFO N RMS: 3.581 ppm Count: 19 Average Difference: 1.764 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 32 Average Difference: 0.063 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.121 ppm Count: 23 Average Difference: 2.051 +/- 2.404 ppm DATA CS_STAT_INFO CB RMS: 6.483 ppm Count: 26 Average Difference: -2.889 +/- 5.919 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 26 Average Difference: 0.089 +/- 0.634 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 124.527 -2.902 RESID 2 (D): HA 4.778 4.778 4.743 0.035 RESID 2 (D): CA 52.775 52.775 53.916 -1.141 RESID 2 (D): CB 37.967 37.967 41.341 -3.374 RESID 2 (D): H 8.669 8.669 8.588 0.081 RESID 3 (C): N 113.713 113.713 120.236 -6.523 RESID 3 (C): HA 4.790 4.790 5.045 -0.255 RESID 3 (C): CA 53.912 53.912 56.751 -2.839 RESID 3 (C): CB 43.345 43.345 30.531 12.814 RESID 3 (C): H 7.661 7.661 8.248 -0.587 RESID 4 (Q): N 118.330 118.330 118.818 -0.488 RESID 4 (Q): HA 4.440 4.440 4.707 -0.267 RESID 4 (Q): CB 32.094 32.094 31.053 1.041 RESID 4 (Q): H 8.770 8.770 8.759 0.011 RESID 5 (E): N 120.832 120.832 121.314 -0.482 RESID 5 (E): HA 4.043 4.043 4.120 -0.077 RESID 5 (E): CA 53.922 53.922 57.083 -3.160 RESID 5 (E): CB 29.327 29.327 30.410 -1.083 RESID 5 (E): H 7.629 7.629 8.818 -1.189 RESID 6 (K): N 119.543 119.543 119.130 0.413 RESID 6 (K): HA 3.151 3.151 3.921 -0.770 RESID 6 (K): CA 59.015 59.015 59.015 -0.000 RESID 6 (K): CB 32.388 32.388 32.009 0.379 RESID 6 (K): H 7.670 7.670 8.581 -0.911 RESID 7 (W): N 115.545 115.545 117.694 -2.149 RESID 7 (W): HA 4.048 4.048 4.689 -0.641 RESID 7 (W): CA 58.717 58.717 56.066 2.651 RESID 7 (W): CB 27.295 27.295 28.788 -1.493 RESID 7 (W): H 8.913 8.913 7.994 0.919 RESID 8 (E): N 115.184 115.184 117.156 -1.972 RESID 8 (E): HA 4.413 4.413 4.168 0.245 RESID 8 (E): CB 29.536 29.536 30.375 -0.839 RESID 8 (E): H 7.779 7.779 7.203 0.576 RESID 9 (Y): N 118.021 118.021 119.328 -1.307 RESID 9 (Y): HA 4.924 4.924 4.434 0.490 RESID 9 (Y): CA 59.058 59.058 61.464 -2.406 RESID 9 (Y): CB 39.219 39.219 38.430 0.789 RESID 9 (Y): H 7.863 7.863 8.253 -0.390 RESID 10 (C): HA 4.933 4.933 4.069 0.864 RESID 10 (C): CA 54.821 54.821 59.208 -4.387 RESID 10 (C): CB 40.569 40.569 25.847 14.722 RESID 10 (C): H 8.273 8.273 8.672 -0.399 RESID 11 (I): N 115.502 115.502 115.160 0.342 RESID 11 (I): HA 4.410 4.410 4.131 0.279 RESID 11 (I): CB 42.112 42.112 38.911 3.201 RESID 11 (I): H 8.313 8.313 7.325 0.988 RESID 12 (V): HA 4.521 4.521 4.079 0.442 RESID 12 (V): CA 57.736 57.736 59.950 -2.214 RESID 12 (V): CB 34.704 34.704 30.598 4.106 RESID 12 (V): H 8.218 8.218 8.212 0.006 RESID 13 (P): HA 4.119 4.119 4.415 -0.296 RESID 13 (P): CA 64.402 64.402 64.101 0.301 RESID 13 (P): CB 31.742 31.742 31.951 -0.209 RESID 14 (I): HA 4.117 4.117 4.391 -0.274 RESID 14 (I): CA 55.871 55.871 59.149 -3.278 RESID 14 (I): CB 42.329 42.329 41.274 1.055 RESID 14 (I): H 7.703 7.703 7.393 0.310 RESID 16 (G): N 106.027 106.027 106.305 -0.278 RESID 16 (G): CA 45.406 45.406 45.824 -0.418 RESID 16 (G): H 7.983 7.983 8.521 -0.538 RESID 17 (F): HA 4.509 4.509 4.825 -0.316 RESID 17 (F): CB 39.503 39.503 39.944 -0.441 RESID 17 (F): H 7.690 7.690 7.429 0.261 RESID 18 (V): HA 4.893 4.893 4.240 0.653 RESID 18 (V): CA 58.728 58.728 61.323 -2.595 RESID 18 (V): CB 35.994 35.994 33.015 2.979 RESID 18 (V): H 7.549 7.549 8.370 -0.821 RESID 19 (Y): HA 4.419 4.419 4.931 -0.512 RESID 19 (Y): CB 39.210 39.210 42.050 -2.841 RESID 19 (Y): H 7.528 7.528 8.416 -0.888 RESID 20 (C): HA 4.912 4.912 4.781 0.131 RESID 20 (C): CA 55.045 55.045 56.834 -1.789 RESID 20 (C): CB 40.529 40.529 26.560 13.969 RESID 20 (C): H 8.399 8.399 7.742 0.657 RESID 21 (C): N 121.142 121.142 124.709 -3.567 RESID 21 (C): HA 4.628 4.628 4.407 0.221 RESID 21 (C): CA 53.306 53.306 59.486 -6.181 RESID 21 (C): CB 37.726 37.726 26.279 11.447 RESID 21 (C): H 9.291 9.291 8.747 0.544 RESID 22 (P): HA 4.216 4.216 4.344 -0.128 RESID 22 (P): CA 64.242 64.242 64.332 -0.090 RESID 22 (P): CB 31.749 31.749 31.744 0.005 RESID 23 (G): N 111.521 111.521 110.686 0.835 RESID 23 (G): CA 44.618 44.618 44.745 -0.127 RESID 23 (G): H 8.603 8.603 8.555 0.048 RESID 24 (L): N 119.440 119.440 120.356 -0.916 RESID 24 (L): HA 4.706 4.706 4.829 -0.123 RESID 24 (L): CA 52.692 52.692 53.427 -0.735 RESID 24 (L): CB 44.385 44.385 44.730 -0.345 RESID 24 (L): H 7.774 7.774 7.380 0.394 RESID 25 (I): N 114.487 114.487 116.458 -1.971 RESID 25 (I): HA 4.438 4.438 4.632 -0.194 RESID 25 (I): CB 42.336 42.336 40.969 1.367 RESID 25 (I): H 8.265 8.265 8.768 -0.503 RESID 26 (C): N 123.741 123.741 126.262 -2.521 RESID 26 (C): HA 4.624 4.624 4.803 -0.179 RESID 26 (C): CA 55.914 55.914 58.518 -2.604 RESID 26 (C): CB 39.778 39.778 25.444 14.334 RESID 26 (C): H 8.668 8.668 8.912 -0.244 RESID 27 (G): N 118.253 118.253 115.056 3.197 RESID 27 (G): CA 43.012 43.012 45.534 -2.522 RESID 27 (G): H 8.330 8.330 8.767 -0.437 RESID 28 (P): HA 4.490 4.490 4.364 0.126 RESID 28 (P): CA 62.587 62.587 65.210 -2.623 RESID 28 (P): CB 27.868 27.868 31.856 -3.988 RESID 29 (F): N 110.773 110.773 113.606 -2.833 RESID 29 (F): HA 3.643 3.643 4.485 -0.842 RESID 29 (F): CA 50.361 50.361 58.199 -7.838 RESID 29 (F): CB 37.549 37.549 39.661 -2.112 RESID 29 (F): H 8.257 8.257 7.764 0.492 RESID 30 (V): N 108.125 108.125 116.169 -8.044 RESID 30 (V): HA 4.998 4.998 4.701 0.297 RESID 30 (V): CA 58.219 58.219 60.335 -2.116 RESID 30 (V): CB 36.646 36.646 34.465 2.181 RESID 30 (V): H 6.842 6.842 7.750 -0.908 RESID 31 (C): N 121.703 121.703 117.345 4.358 RESID 31 (C): HA 4.931 4.931 5.290 -0.359 RESID 31 (C): CA 55.292 55.292 58.669 -3.377 RESID 31 (C): CB 40.733 40.733 27.938 12.795 RESID 31 (C): H 8.515 8.515 7.930 0.585 N HA C CA CB H RESID 3 (C): -6.523 -0.255 ----- -2.839 12.814 -0.587 RESID 4 (Q): -0.488 -0.267 ----- ----- 1.041 0.011 RESID 5 (E): -0.482 -0.077 ----- -3.160 -1.083 -1.189 RESID 6 (K): 0.413 -0.770 ----- -0.000 0.379 -0.911 RESID 7 (W): -2.149 -0.641 ----- 2.651 -1.493 0.919 RESID 8 (E): -1.972 0.245 ----- ----- -0.839 0.576 RESID 9 (Y): -1.307 0.490 ----- -2.406 0.789 -0.390 RESID 10 (C): ----- 0.864 ----- -4.387 14.722 -0.399 RESID 11 (I): 0.342 0.279 ----- ----- 3.201 0.988 RESID 12 (V): ----- 0.442 ----- -2.214 4.106 0.006 RESID 13 (P): ----- -0.296 ----- 0.301 -0.209 ----- RESID 14 (I): ----- -0.274 ----- -3.278 1.055 0.310 RESID 16 (G): -0.278 ----- ----- -0.418 ----- -0.538 RESID 17 (F): ----- -0.316 ----- ----- -0.441 0.261 RESID 18 (V): ----- 0.653 ----- -2.595 2.979 -0.821 RESID 19 (Y): ----- -0.512 ----- ----- -2.841 -0.888 RESID 20 (C): ----- 0.131 ----- -1.789 13.969 0.657 RESID 21 (C): -3.567 0.221 ----- -6.181 11.447 0.544 RESID 22 (P): ----- -0.128 ----- -0.090 0.005 ----- RESID 23 (G): 0.835 ----- ----- -0.127 ----- 0.048 RESID 24 (L): -0.916 -0.123 ----- -0.735 -0.345 0.394 RESID 25 (I): -1.971 -0.194 ----- ----- 1.367 -0.503 RESID 26 (C): -2.521 -0.179 ----- -2.604 14.334 -0.244 RESID 27 (G): 3.197 ----- ----- -2.522 ----- -0.437 RESID 28 (P): ----- 0.126 ----- -2.623 -3.988 ----- RESID 29 (F): -2.833 -0.842 ----- -7.838 -2.112 0.492 RESID 30 (V): -8.044 0.297 ----- -2.116 2.181 -0.908 RESID 31 (C): 4.358 -0.359 ----- -3.377 12.795 0.585 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 19 Average Difference: 1.411 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 32 Average Difference: 0.050 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.046 ppm Count: 23 Average Difference: 2.152 +/- 2.204 ppm DATA CS_STAT_INFO CB RMS: 6.697 ppm Count: 26 Average Difference: -3.095 +/- 6.057 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 26 Average Difference: 0.075 +/- 0.620 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 124.444 -2.819 RESID 2 (D): HA 4.778 4.778 4.856 -0.078 RESID 2 (D): CA 52.775 52.775 54.686 -1.911 RESID 2 (D): CB 37.967 37.967 40.087 -2.120 RESID 2 (D): H 8.669 8.669 8.661 0.008 RESID 3 (C): N 113.713 113.713 116.953 -3.240 RESID 3 (C): HA 4.790 4.790 5.029 -0.239 RESID 3 (C): CA 53.912 53.912 56.585 -2.673 RESID 3 (C): CB 43.345 43.345 30.805 12.540 RESID 3 (C): H 7.661 7.661 7.871 -0.210 RESID 4 (Q): N 118.330 118.330 120.128 -1.798 RESID 4 (Q): HA 4.440 4.440 4.547 -0.107 RESID 4 (Q): CB 32.094 32.094 30.264 1.830 RESID 4 (Q): H 8.770 8.770 8.153 0.617 RESID 5 (E): N 120.832 120.832 122.590 -1.758 RESID 5 (E): HA 4.043 4.043 4.109 -0.066 RESID 5 (E): CA 53.922 53.922 56.691 -2.769 RESID 5 (E): CB 29.327 29.327 30.732 -1.405 RESID 5 (E): H 7.629 7.629 8.824 -1.195 RESID 6 (K): N 119.543 119.543 120.074 -0.531 RESID 6 (K): HA 3.151 3.151 3.914 -0.763 RESID 6 (K): CA 59.015 59.015 58.844 0.171 RESID 6 (K): CB 32.388 32.388 32.140 0.248 RESID 6 (K): H 7.670 7.670 8.632 -0.962 RESID 7 (W): N 115.545 115.545 117.997 -2.452 RESID 7 (W): HA 4.048 4.048 4.640 -0.592 RESID 7 (W): CA 58.717 58.717 56.385 2.332 RESID 7 (W): CB 27.295 27.295 28.857 -1.562 RESID 7 (W): H 8.913 8.913 7.886 1.027 RESID 8 (E): N 115.184 115.184 117.203 -2.019 RESID 8 (E): HA 4.413 4.413 4.214 0.199 RESID 8 (E): CB 29.536 29.536 30.572 -1.036 RESID 8 (E): H 7.779 7.779 7.231 0.548 RESID 9 (Y): N 118.021 118.021 117.832 0.189 RESID 9 (Y): HA 4.924 4.924 4.534 0.390 RESID 9 (Y): CA 59.058 59.058 60.194 -1.136 RESID 9 (Y): CB 39.219 39.219 38.215 1.004 RESID 9 (Y): H 7.863 7.863 8.408 -0.545 RESID 10 (C): HA 4.933 4.933 3.950 0.983 RESID 10 (C): CA 54.821 54.821 59.550 -4.729 RESID 10 (C): CB 40.569 40.569 25.426 15.143 RESID 10 (C): H 8.273 8.273 8.215 0.058 RESID 11 (I): N 115.502 115.502 120.750 -5.248 RESID 11 (I): HA 4.410 4.410 4.185 0.225 RESID 11 (I): CB 42.112 42.112 38.986 3.127 RESID 11 (I): H 8.313 8.313 7.633 0.680 RESID 12 (V): HA 4.521 4.521 4.632 -0.111 RESID 12 (V): CA 57.736 57.736 58.083 -0.347 RESID 12 (V): CB 34.704 34.704 31.577 3.127 RESID 12 (V): H 8.218 8.218 8.041 0.177 RESID 13 (P): HA 4.119 4.119 4.590 -0.471 RESID 13 (P): CA 64.402 64.402 63.573 0.829 RESID 13 (P): CB 31.742 31.742 29.790 1.952 RESID 14 (I): HA 4.117 4.117 4.259 -0.142 RESID 14 (I): CA 55.871 55.871 60.265 -4.394 RESID 14 (I): CB 42.329 42.329 40.999 1.329 RESID 14 (I): H 7.703 7.703 7.851 -0.148 RESID 16 (G): N 106.027 106.027 113.176 -7.149 RESID 16 (G): CA 45.406 45.406 45.291 0.115 RESID 16 (G): H 7.983 7.983 8.937 -0.954 RESID 17 (F): HA 4.509 4.509 4.827 -0.318 RESID 17 (F): CB 39.503 39.503 41.004 -1.501 RESID 17 (F): H 7.690 7.690 7.516 0.174 RESID 18 (V): HA 4.893 4.893 4.378 0.515 RESID 18 (V): CA 58.728 58.728 60.746 -2.018 RESID 18 (V): CB 35.994 35.994 33.998 1.996 RESID 18 (V): H 7.549 7.549 7.752 -0.203 RESID 19 (Y): HA 4.419 4.419 4.770 -0.351 RESID 19 (Y): CB 39.210 39.210 40.369 -1.159 RESID 19 (Y): H 7.528 7.528 7.684 -0.156 RESID 20 (C): HA 4.912 4.912 4.934 -0.022 RESID 20 (C): CA 55.045 55.045 56.014 -0.969 RESID 20 (C): CB 40.529 40.529 30.531 9.998 RESID 20 (C): H 8.399 8.399 8.033 0.366 RESID 21 (C): N 121.142 121.142 122.113 -0.971 RESID 21 (C): HA 4.628 4.628 4.587 0.041 RESID 21 (C): CA 53.306 53.306 59.383 -6.077 RESID 21 (C): CB 37.726 37.726 26.424 11.302 RESID 21 (C): H 9.291 9.291 8.788 0.503 RESID 22 (P): HA 4.216 4.216 4.362 -0.146 RESID 22 (P): CA 64.242 64.242 64.175 0.066 RESID 22 (P): CB 31.749 31.749 31.890 -0.141 RESID 23 (G): N 111.521 111.521 109.327 2.194 RESID 23 (G): CA 44.618 44.618 44.761 -0.143 RESID 23 (G): H 8.603 8.603 8.527 0.076 RESID 24 (L): N 119.440 119.440 121.354 -1.914 RESID 24 (L): HA 4.706 4.706 4.606 0.100 RESID 24 (L): CA 52.692 52.692 54.016 -1.324 RESID 24 (L): CB 44.385 44.385 43.312 1.073 RESID 24 (L): H 7.774 7.774 7.291 0.483 RESID 25 (I): N 114.487 114.487 115.815 -1.328 RESID 25 (I): HA 4.438 4.438 4.547 -0.109 RESID 25 (I): CB 42.336 42.336 40.962 1.373 RESID 25 (I): H 8.265 8.265 8.795 -0.530 RESID 26 (C): N 123.741 123.741 126.511 -2.770 RESID 26 (C): HA 4.624 4.624 4.782 -0.158 RESID 26 (C): CA 55.914 55.914 58.861 -2.947 RESID 26 (C): CB 39.778 39.778 25.371 14.407 RESID 26 (C): H 8.668 8.668 8.840 -0.172 RESID 27 (G): N 118.253 118.253 116.027 2.226 RESID 27 (G): CA 43.012 43.012 45.763 -2.751 RESID 27 (G): H 8.330 8.330 8.755 -0.425 RESID 28 (P): HA 4.490 4.490 4.476 0.014 RESID 28 (P): CA 62.587 62.587 63.873 -1.286 RESID 28 (P): CB 27.868 27.868 32.109 -4.241 RESID 29 (F): N 110.773 110.773 116.312 -5.539 RESID 29 (F): HA 3.643 3.643 4.704 -1.061 RESID 29 (F): CA 50.361 50.361 57.976 -7.615 RESID 29 (F): CB 37.549 37.549 40.807 -3.258 RESID 29 (F): H 8.257 8.257 7.919 0.338 RESID 30 (V): N 108.125 108.125 114.193 -6.068 RESID 30 (V): HA 4.998 4.998 4.645 0.353 RESID 30 (V): CA 58.219 58.219 60.025 -1.806 RESID 30 (V): CB 36.646 36.646 35.142 1.504 RESID 30 (V): H 6.842 6.842 7.584 -0.742 RESID 31 (C): N 121.703 121.703 118.218 3.485 RESID 31 (C): HA 4.931 4.931 5.334 -0.403 RESID 31 (C): CA 55.292 55.292 59.294 -4.002 RESID 31 (C): CB 40.733 40.733 27.994 12.739 RESID 31 (C): H 8.515 8.515 8.079 0.436 N HA C CA CB H RESID 3 (C): -3.240 -0.239 ----- -2.673 12.540 -0.210 RESID 4 (Q): -1.798 -0.107 ----- ----- 1.830 0.617 RESID 5 (E): -1.758 -0.066 ----- -2.769 -1.405 -1.195 RESID 6 (K): -0.531 -0.763 ----- 0.171 0.248 -0.962 RESID 7 (W): -2.452 -0.592 ----- 2.332 -1.562 1.027 RESID 8 (E): -2.019 0.199 ----- ----- -1.036 0.548 RESID 9 (Y): 0.189 0.390 ----- -1.136 1.004 -0.545 RESID 10 (C): ----- 0.983 ----- -4.729 15.143 0.058 RESID 11 (I): -5.248 0.225 ----- ----- 3.127 0.680 RESID 12 (V): ----- -0.111 ----- -0.347 3.127 0.177 RESID 13 (P): ----- -0.471 ----- 0.829 1.952 ----- RESID 14 (I): ----- -0.142 ----- -4.394 1.329 -0.148 RESID 16 (G): -7.149 ----- ----- 0.115 ----- -0.954 RESID 17 (F): ----- -0.318 ----- ----- -1.501 0.174 RESID 18 (V): ----- 0.515 ----- -2.018 1.996 -0.203 RESID 19 (Y): ----- -0.351 ----- ----- -1.159 -0.156 RESID 20 (C): ----- -0.022 ----- -0.969 9.998 0.366 RESID 21 (C): -0.971 0.041 ----- -6.077 11.302 0.503 RESID 22 (P): ----- -0.146 ----- 0.066 -0.141 ----- RESID 23 (G): 2.194 ----- ----- -0.143 ----- 0.076 RESID 24 (L): -1.914 0.100 ----- -1.324 1.073 0.483 RESID 25 (I): -1.328 -0.109 ----- ----- 1.373 -0.530 RESID 26 (C): -2.770 -0.158 ----- -2.947 14.407 -0.172 RESID 27 (G): 2.226 ----- ----- -2.751 ----- -0.425 RESID 28 (P): ----- 0.014 ----- -1.286 -4.241 ----- RESID 29 (F): -5.539 -1.061 ----- -7.615 -3.258 0.338 RESID 30 (V): -6.068 0.353 ----- -1.806 1.504 -0.742 RESID 31 (C): 3.485 -0.403 ----- -4.002 12.739 0.436 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 19 Average Difference: 1.974 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 32 Average Difference: 0.061 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.997 ppm Count: 23 Average Difference: 1.973 +/- 2.307 ppm DATA CS_STAT_INFO CB RMS: 6.401 ppm Count: 26 Average Difference: -3.010 +/- 5.760 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 26 Average Difference: 0.029 +/- 0.562 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 123.007 -1.382 RESID 2 (D): HA 4.778 4.778 4.743 0.035 RESID 2 (D): CA 52.775 52.775 54.022 -1.247 RESID 2 (D): CB 37.967 37.967 40.987 -3.020 RESID 2 (D): H 8.669 8.669 8.537 0.132 RESID 3 (C): N 113.713 113.713 119.613 -5.900 RESID 3 (C): HA 4.790 4.790 4.971 -0.181 RESID 3 (C): CA 53.912 53.912 57.212 -3.300 RESID 3 (C): CB 43.345 43.345 31.132 12.213 RESID 3 (C): H 7.661 7.661 8.345 -0.684 RESID 4 (Q): N 118.330 118.330 119.897 -1.567 RESID 4 (Q): HA 4.440 4.440 4.598 -0.158 RESID 4 (Q): CB 32.094 32.094 30.602 1.492 RESID 4 (Q): H 8.770 8.770 8.167 0.603 RESID 5 (E): N 120.832 120.832 121.474 -0.642 RESID 5 (E): HA 4.043 4.043 4.122 -0.079 RESID 5 (E): CA 53.922 53.922 56.956 -3.034 RESID 5 (E): CB 29.327 29.327 30.790 -1.463 RESID 5 (E): H 7.629 7.629 8.787 -1.158 RESID 6 (K): N 119.543 119.543 120.147 -0.604 RESID 6 (K): HA 3.151 3.151 3.994 -0.843 RESID 6 (K): CA 59.015 59.015 59.002 0.013 RESID 6 (K): CB 32.388 32.388 32.257 0.131 RESID 6 (K): H 7.670 7.670 8.678 -1.008 RESID 7 (W): N 115.545 115.545 118.139 -2.594 RESID 7 (W): HA 4.048 4.048 4.726 -0.678 RESID 7 (W): CA 58.717 58.717 56.451 2.266 RESID 7 (W): CB 27.295 27.295 28.645 -1.350 RESID 7 (W): H 8.913 8.913 7.922 0.991 RESID 8 (E): N 115.184 115.184 118.145 -2.961 RESID 8 (E): HA 4.413 4.413 4.231 0.182 RESID 8 (E): CB 29.536 29.536 30.504 -0.968 RESID 8 (E): H 7.779 7.779 7.285 0.494 RESID 9 (Y): N 118.021 118.021 118.712 -0.691 RESID 9 (Y): HA 4.924 4.924 4.506 0.418 RESID 9 (Y): CA 59.058 59.058 59.719 -0.661 RESID 9 (Y): CB 39.219 39.219 38.705 0.514 RESID 9 (Y): H 7.863 7.863 8.125 -0.262 RESID 10 (C): HA 4.933 4.933 4.291 0.642 RESID 10 (C): CA 54.821 54.821 59.122 -4.301 RESID 10 (C): CB 40.569 40.569 25.877 14.692 RESID 10 (C): H 8.273 8.273 8.059 0.214 RESID 11 (I): N 115.502 115.502 128.295 -12.793 RESID 11 (I): HA 4.410 4.410 4.296 0.114 RESID 11 (I): CB 42.112 42.112 40.160 1.952 RESID 11 (I): H 8.313 8.313 7.986 0.328 RESID 12 (V): HA 4.521 4.521 4.982 -0.461 RESID 12 (V): CA 57.736 57.736 58.922 -1.187 RESID 12 (V): CB 34.704 34.704 30.879 3.825 RESID 12 (V): H 8.218 8.218 8.518 -0.300 RESID 13 (P): HA 4.119 4.119 4.369 -0.250 RESID 13 (P): CA 64.402 64.402 64.207 0.195 RESID 13 (P): CB 31.742 31.742 32.045 -0.303 RESID 14 (I): HA 4.117 4.117 4.377 -0.260 RESID 14 (I): CA 55.871 55.871 59.038 -3.167 RESID 14 (I): CB 42.329 42.329 38.575 3.754 RESID 14 (I): H 7.703 7.703 8.077 -0.374 RESID 16 (G): N 106.027 106.027 111.717 -5.690 RESID 16 (G): CA 45.406 45.406 44.511 0.894 RESID 16 (G): H 7.983 7.983 8.792 -0.809 RESID 17 (F): HA 4.509 4.509 4.681 -0.172 RESID 17 (F): CB 39.503 39.503 41.680 -2.177 RESID 17 (F): H 7.690 7.690 7.558 0.132 RESID 18 (V): HA 4.893 4.893 4.329 0.564 RESID 18 (V): CA 58.728 58.728 60.904 -2.176 RESID 18 (V): CB 35.994 35.994 32.888 3.107 RESID 18 (V): H 7.549 7.549 8.247 -0.698 RESID 19 (Y): HA 4.419 4.419 4.776 -0.357 RESID 19 (Y): CB 39.210 39.210 37.809 1.401 RESID 19 (Y): H 7.528 7.528 8.298 -0.770 RESID 20 (C): HA 4.912 4.912 4.778 0.134 RESID 20 (C): CA 55.045 55.045 56.745 -1.700 RESID 20 (C): CB 40.529 40.529 30.108 10.421 RESID 20 (C): H 8.399 8.399 8.101 0.298 RESID 21 (C): N 121.142 121.142 122.332 -1.190 RESID 21 (C): HA 4.628 4.628 4.525 0.103 RESID 21 (C): CA 53.306 53.306 59.390 -6.084 RESID 21 (C): CB 37.726 37.726 26.527 11.198 RESID 21 (C): H 9.291 9.291 8.850 0.441 RESID 22 (P): HA 4.216 4.216 4.316 -0.100 RESID 22 (P): CA 64.242 64.242 64.223 0.019 RESID 22 (P): CB 31.749 31.749 31.889 -0.140 RESID 23 (G): N 111.521 111.521 109.266 2.255 RESID 23 (G): CA 44.618 44.618 44.767 -0.150 RESID 23 (G): H 8.603 8.603 8.534 0.069 RESID 24 (L): N 119.440 119.440 121.241 -1.801 RESID 24 (L): HA 4.706 4.706 4.668 0.038 RESID 24 (L): CA 52.692 52.692 53.868 -1.176 RESID 24 (L): CB 44.385 44.385 43.663 0.722 RESID 24 (L): H 7.774 7.774 7.295 0.479 RESID 25 (I): N 114.487 114.487 114.920 -0.433 RESID 25 (I): HA 4.438 4.438 4.555 -0.117 RESID 25 (I): CB 42.336 42.336 40.845 1.491 RESID 25 (I): H 8.265 8.265 8.568 -0.303 RESID 26 (C): N 123.741 123.741 125.209 -1.468 RESID 26 (C): HA 4.624 4.624 5.031 -0.407 RESID 26 (C): CA 55.914 55.914 58.242 -2.328 RESID 26 (C): CB 39.778 39.778 26.018 13.760 RESID 26 (C): H 8.668 8.668 8.738 -0.070 RESID 27 (G): N 118.253 118.253 115.567 2.686 RESID 27 (G): CA 43.012 43.012 45.536 -2.524 RESID 27 (G): H 8.330 8.330 8.507 -0.177 RESID 28 (P): HA 4.490 4.490 4.374 0.116 RESID 28 (P): CA 62.587 62.587 64.443 -1.856 RESID 28 (P): CB 27.868 27.868 32.100 -4.232 RESID 29 (F): N 110.773 110.773 116.090 -5.317 RESID 29 (F): HA 3.643 3.643 4.694 -1.051 RESID 29 (F): CA 50.361 50.361 58.092 -7.731 RESID 29 (F): CB 37.549 37.549 40.962 -3.413 RESID 29 (F): H 8.257 8.257 7.940 0.317 RESID 30 (V): N 108.125 108.125 114.048 -5.923 RESID 30 (V): HA 4.998 4.998 4.474 0.524 RESID 30 (V): CA 58.219 58.219 60.264 -2.045 RESID 30 (V): CB 36.646 36.646 35.074 1.572 RESID 30 (V): H 6.842 6.842 7.629 -0.787 RESID 31 (C): N 121.703 121.703 118.032 3.671 RESID 31 (C): HA 4.931 4.931 5.355 -0.424 RESID 31 (C): CA 55.292 55.292 59.217 -3.925 RESID 31 (C): CB 40.733 40.733 27.569 13.164 RESID 31 (C): H 8.515 8.515 8.155 0.360 N HA C CA CB H RESID 3 (C): -5.900 -0.181 ----- -3.300 12.213 -0.684 RESID 4 (Q): -1.567 -0.158 ----- ----- 1.492 0.603 RESID 5 (E): -0.642 -0.079 ----- -3.034 -1.463 -1.158 RESID 6 (K): -0.604 -0.843 ----- 0.013 0.131 -1.008 RESID 7 (W): -2.594 -0.678 ----- 2.266 -1.350 0.991 RESID 8 (E): -2.961 0.182 ----- ----- -0.968 0.494 RESID 9 (Y): -0.691 0.418 ----- -0.661 0.514 -0.262 RESID 10 (C): ----- 0.642 ----- -4.301 14.692 0.214 RESID 11 (I): -12.793 0.114 ----- ----- 1.952 0.328 RESID 12 (V): ----- -0.461 ----- -1.187 3.825 -0.300 RESID 13 (P): ----- -0.250 ----- 0.195 -0.303 ----- RESID 14 (I): ----- -0.260 ----- -3.167 3.754 -0.374 RESID 16 (G): -5.690 ----- ----- 0.894 ----- -0.809 RESID 17 (F): ----- -0.172 ----- ----- -2.177 0.132 RESID 18 (V): ----- 0.564 ----- -2.176 3.107 -0.698 RESID 19 (Y): ----- -0.357 ----- ----- 1.401 -0.770 RESID 20 (C): ----- 0.134 ----- -1.700 10.421 0.298 RESID 21 (C): -1.190 0.103 ----- -6.084 11.198 0.441 RESID 22 (P): ----- -0.100 ----- 0.019 -0.140 ----- RESID 23 (G): 2.255 ----- ----- -0.150 ----- 0.069 RESID 24 (L): -1.801 0.038 ----- -1.176 0.722 0.479 RESID 25 (I): -0.433 -0.117 ----- ----- 1.491 -0.303 RESID 26 (C): -1.468 -0.407 ----- -2.328 13.760 -0.070 RESID 27 (G): 2.686 ----- ----- -2.524 ----- -0.177 RESID 28 (P): ----- 0.116 ----- -1.856 -4.232 ----- RESID 29 (F): -5.317 -1.051 ----- -7.731 -3.413 0.317 RESID 30 (V): -5.923 0.524 ----- -2.045 1.572 -0.787 RESID 31 (C): 3.671 -0.424 ----- -3.925 13.164 0.360 DATA CS_STAT_INFO N RMS: 4.280 ppm Count: 19 Average Difference: 2.229 +/- 3.754 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 32 Average Difference: 0.068 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.939 ppm Count: 23 Average Difference: 1.965 +/- 2.234 ppm DATA CS_STAT_INFO CB RMS: 6.391 ppm Count: 26 Average Difference: -3.013 +/- 5.748 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 26 Average Difference: 0.098 +/- 0.562 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.845 -1.220 RESID 2 (D): HA 4.778 4.778 4.888 -0.110 RESID 2 (D): CA 52.775 52.775 54.142 -1.367 RESID 2 (D): CB 37.967 37.967 40.584 -2.617 RESID 2 (D): H 8.669 8.669 8.453 0.216 RESID 3 (C): N 113.713 113.713 118.364 -4.651 RESID 3 (C): HA 4.790 4.790 4.905 -0.115 RESID 3 (C): CA 53.912 53.912 57.809 -3.897 RESID 3 (C): CB 43.345 43.345 30.585 12.760 RESID 3 (C): H 7.661 7.661 8.594 -0.933 RESID 4 (Q): N 118.330 118.330 119.801 -1.471 RESID 4 (Q): HA 4.440 4.440 4.475 -0.035 RESID 4 (Q): CB 32.094 32.094 30.843 1.250 RESID 4 (Q): H 8.770 8.770 8.018 0.752 RESID 5 (E): N 120.832 120.832 121.220 -0.388 RESID 5 (E): HA 4.043 4.043 4.165 -0.122 RESID 5 (E): CA 53.922 53.922 56.976 -3.054 RESID 5 (E): CB 29.327 29.327 30.462 -1.135 RESID 5 (E): H 7.629 7.629 8.797 -1.168 RESID 6 (K): N 119.543 119.543 118.527 1.016 RESID 6 (K): HA 3.151 3.151 4.025 -0.874 RESID 6 (K): CA 59.015 59.015 58.951 0.064 RESID 6 (K): CB 32.388 32.388 32.110 0.278 RESID 6 (K): H 7.670 7.670 8.561 -0.891 RESID 7 (W): N 115.545 115.545 118.321 -2.776 RESID 7 (W): HA 4.048 4.048 4.743 -0.695 RESID 7 (W): CA 58.717 58.717 55.866 2.851 RESID 7 (W): CB 27.295 27.295 28.696 -1.401 RESID 7 (W): H 8.913 8.913 7.957 0.956 RESID 8 (E): N 115.184 115.184 117.294 -2.110 RESID 8 (E): HA 4.413 4.413 4.253 0.160 RESID 8 (E): CB 29.536 29.536 30.529 -0.993 RESID 8 (E): H 7.779 7.779 7.305 0.474 RESID 9 (Y): N 118.021 118.021 120.142 -2.121 RESID 9 (Y): HA 4.924 4.924 4.382 0.542 RESID 9 (Y): CA 59.058 59.058 60.173 -1.115 RESID 9 (Y): CB 39.219 39.219 38.456 0.763 RESID 9 (Y): H 7.863 7.863 8.330 -0.467 RESID 10 (C): HA 4.933 4.933 4.277 0.656 RESID 10 (C): CA 54.821 54.821 58.800 -3.979 RESID 10 (C): CB 40.569 40.569 25.107 15.462 RESID 10 (C): H 8.273 8.273 8.328 -0.055 RESID 11 (I): N 115.502 115.502 116.819 -1.317 RESID 11 (I): HA 4.410 4.410 4.433 -0.023 RESID 11 (I): CB 42.112 42.112 39.115 2.997 RESID 11 (I): H 8.313 8.313 7.642 0.671 RESID 12 (V): HA 4.521 4.521 4.661 -0.140 RESID 12 (V): CA 57.736 57.736 59.881 -2.145 RESID 12 (V): CB 34.704 34.704 34.733 -0.029 RESID 12 (V): H 8.218 8.218 8.273 -0.055 RESID 13 (P): HA 4.119 4.119 4.496 -0.377 RESID 13 (P): CA 64.402 64.402 64.537 -0.135 RESID 13 (P): CB 31.742 31.742 31.921 -0.179 RESID 14 (I): HA 4.117 4.117 4.298 -0.181 RESID 14 (I): CA 55.871 55.871 60.260 -4.389 RESID 14 (I): CB 42.329 42.329 39.883 2.446 RESID 14 (I): H 7.703 7.703 7.609 0.094 RESID 16 (G): N 106.027 106.027 109.892 -3.865 RESID 16 (G): CA 45.406 45.406 44.816 0.590 RESID 16 (G): H 7.983 7.983 8.731 -0.748 RESID 17 (F): HA 4.509 4.509 4.761 -0.252 RESID 17 (F): CB 39.503 39.503 42.465 -2.962 RESID 17 (F): H 7.690 7.690 7.632 0.058 RESID 18 (V): HA 4.893 4.893 4.365 0.528 RESID 18 (V): CA 58.728 58.728 62.160 -3.433 RESID 18 (V): CB 35.994 35.994 34.414 1.580 RESID 18 (V): H 7.549 7.549 7.849 -0.300 RESID 19 (Y): HA 4.419 4.419 4.816 -0.397 RESID 19 (Y): CB 39.210 39.210 40.458 -1.248 RESID 19 (Y): H 7.528 7.528 8.666 -1.138 RESID 20 (C): HA 4.912 4.912 4.757 0.155 RESID 20 (C): CA 55.045 55.045 57.762 -2.717 RESID 20 (C): CB 40.529 40.529 31.459 9.070 RESID 20 (C): H 8.399 8.399 8.456 -0.057 RESID 21 (C): N 121.142 121.142 122.809 -1.667 RESID 21 (C): HA 4.628 4.628 4.606 0.022 RESID 21 (C): CA 53.306 53.306 58.425 -5.119 RESID 21 (C): CB 37.726 37.726 27.031 10.695 RESID 21 (C): H 9.291 9.291 8.946 0.345 RESID 22 (P): HA 4.216 4.216 4.225 -0.009 RESID 22 (P): CA 64.242 64.242 64.273 -0.031 RESID 22 (P): CB 31.749 31.749 31.782 -0.033 RESID 23 (G): N 111.521 111.521 111.249 0.272 RESID 23 (G): CA 44.618 44.618 44.733 -0.115 RESID 23 (G): H 8.603 8.603 8.521 0.082 RESID 24 (L): N 119.440 119.440 121.489 -2.049 RESID 24 (L): HA 4.706 4.706 4.677 0.029 RESID 24 (L): CA 52.692 52.692 53.958 -1.266 RESID 24 (L): CB 44.385 44.385 43.612 0.773 RESID 24 (L): H 7.774 7.774 7.425 0.349 RESID 25 (I): N 114.487 114.487 115.164 -0.677 RESID 25 (I): HA 4.438 4.438 4.560 -0.122 RESID 25 (I): CB 42.336 42.336 40.529 1.807 RESID 25 (I): H 8.265 8.265 8.713 -0.448 RESID 26 (C): N 123.741 123.741 126.546 -2.805 RESID 26 (C): HA 4.624 4.624 4.799 -0.175 RESID 26 (C): CA 55.914 55.914 58.712 -2.798 RESID 26 (C): CB 39.778 39.778 25.543 14.235 RESID 26 (C): H 8.668 8.668 8.901 -0.233 RESID 27 (G): N 118.253 118.253 117.714 0.539 RESID 27 (G): CA 43.012 43.012 46.072 -3.060 RESID 27 (G): H 8.330 8.330 8.627 -0.297 RESID 28 (P): HA 4.490 4.490 4.202 0.288 RESID 28 (P): CA 62.587 62.587 63.872 -1.285 RESID 28 (P): CB 27.868 27.868 31.757 -3.889 RESID 29 (F): N 110.773 110.773 112.275 -1.502 RESID 29 (F): HA 3.643 3.643 4.667 -1.024 RESID 29 (F): CA 50.361 50.361 57.590 -7.229 RESID 29 (F): CB 37.549 37.549 40.834 -3.285 RESID 29 (F): H 8.257 8.257 7.757 0.500 RESID 30 (V): N 108.125 108.125 112.815 -4.690 RESID 30 (V): HA 4.998 4.998 4.599 0.399 RESID 30 (V): CA 58.219 58.219 59.089 -0.870 RESID 30 (V): CB 36.646 36.646 34.084 2.562 RESID 30 (V): H 6.842 6.842 7.477 -0.635 RESID 31 (C): N 121.703 121.703 118.428 3.275 RESID 31 (C): HA 4.931 4.931 5.383 -0.452 RESID 31 (C): CA 55.292 55.292 58.764 -3.472 RESID 31 (C): CB 40.733 40.733 27.830 12.903 RESID 31 (C): H 8.515 8.515 8.045 0.470 N HA C CA CB H RESID 3 (C): -4.651 -0.115 ----- -3.897 12.760 -0.933 RESID 4 (Q): -1.471 -0.035 ----- ----- 1.250 0.752 RESID 5 (E): -0.388 -0.122 ----- -3.054 -1.135 -1.168 RESID 6 (K): 1.016 -0.874 ----- 0.064 0.278 -0.891 RESID 7 (W): -2.776 -0.695 ----- 2.851 -1.401 0.956 RESID 8 (E): -2.110 0.160 ----- ----- -0.993 0.474 RESID 9 (Y): -2.121 0.542 ----- -1.115 0.763 -0.467 RESID 10 (C): ----- 0.656 ----- -3.979 15.462 -0.055 RESID 11 (I): -1.317 -0.023 ----- ----- 2.997 0.671 RESID 12 (V): ----- -0.140 ----- -2.145 -0.029 -0.055 RESID 13 (P): ----- -0.377 ----- -0.135 -0.179 ----- RESID 14 (I): ----- -0.181 ----- -4.389 2.446 0.094 RESID 16 (G): -3.865 ----- ----- 0.590 ----- -0.748 RESID 17 (F): ----- -0.252 ----- ----- -2.962 0.058 RESID 18 (V): ----- 0.528 ----- -3.433 1.580 -0.300 RESID 19 (Y): ----- -0.397 ----- ----- -1.248 -1.138 RESID 20 (C): ----- 0.155 ----- -2.717 9.070 -0.057 RESID 21 (C): -1.667 0.022 ----- -5.119 10.695 0.345 RESID 22 (P): ----- -0.009 ----- -0.031 -0.033 ----- RESID 23 (G): 0.272 ----- ----- -0.115 ----- 0.082 RESID 24 (L): -2.049 0.029 ----- -1.266 0.773 0.349 RESID 25 (I): -0.677 -0.122 ----- ----- 1.807 -0.448 RESID 26 (C): -2.805 -0.175 ----- -2.798 14.235 -0.233 RESID 27 (G): 0.539 ----- ----- -3.060 ----- -0.297 RESID 28 (P): ----- 0.288 ----- -1.285 -3.889 ----- RESID 29 (F): -1.502 -1.024 ----- -7.229 -3.285 0.500 RESID 30 (V): -4.690 0.399 ----- -0.870 2.562 -0.635 RESID 31 (C): 3.275 -0.452 ----- -3.472 12.903 0.470 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 19 Average Difference: 1.485 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 32 Average Difference: 0.061 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.998 ppm Count: 23 Average Difference: 2.086 +/- 2.202 ppm DATA CS_STAT_INFO CB RMS: 6.340 ppm Count: 26 Average Difference: -2.762 +/- 5.820 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 26 Average Difference: 0.095 +/- 0.588 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.816 -1.191 RESID 2 (D): HA 4.778 4.778 5.018 -0.240 RESID 2 (D): CA 52.775 52.775 53.346 -0.570 RESID 2 (D): CB 37.967 37.967 42.019 -4.051 RESID 2 (D): H 8.669 8.669 8.526 0.143 RESID 3 (C): N 113.713 113.713 121.866 -8.153 RESID 3 (C): HA 4.790 4.790 4.344 0.446 RESID 3 (C): CA 53.912 53.912 57.134 -3.222 RESID 3 (C): CB 43.345 43.345 28.907 14.438 RESID 3 (C): H 7.661 7.661 8.502 -0.841 RESID 4 (Q): N 118.330 118.330 121.131 -2.801 RESID 4 (Q): HA 4.440 4.440 4.481 -0.041 RESID 4 (Q): CB 32.094 32.094 30.379 1.715 RESID 4 (Q): H 8.770 8.770 7.739 1.031 RESID 5 (E): N 120.832 120.832 121.458 -0.626 RESID 5 (E): HA 4.043 4.043 4.027 0.016 RESID 5 (E): CA 53.922 53.922 57.063 -3.141 RESID 5 (E): CB 29.327 29.327 30.624 -1.297 RESID 5 (E): H 7.629 7.629 8.766 -1.137 RESID 6 (K): N 119.543 119.543 119.502 0.041 RESID 6 (K): HA 3.151 3.151 3.892 -0.741 RESID 6 (K): CA 59.015 59.015 58.737 0.278 RESID 6 (K): CB 32.388 32.388 32.191 0.197 RESID 6 (K): H 7.670 7.670 8.551 -0.881 RESID 7 (W): N 115.545 115.545 118.559 -3.014 RESID 7 (W): HA 4.048 4.048 4.681 -0.633 RESID 7 (W): CA 58.717 58.717 56.190 2.527 RESID 7 (W): CB 27.295 27.295 28.515 -1.220 RESID 7 (W): H 8.913 8.913 8.052 0.862 RESID 8 (E): N 115.184 115.184 119.186 -4.002 RESID 8 (E): HA 4.413 4.413 4.159 0.254 RESID 8 (E): CB 29.536 29.536 29.709 -0.173 RESID 8 (E): H 7.779 7.779 7.683 0.096 RESID 9 (Y): N 118.021 118.021 116.450 1.571 RESID 9 (Y): HA 4.924 4.924 4.602 0.322 RESID 9 (Y): CA 59.058 59.058 58.926 0.132 RESID 9 (Y): CB 39.219 39.219 40.384 -1.165 RESID 9 (Y): H 7.863 7.863 8.260 -0.397 RESID 10 (C): HA 4.933 4.933 4.047 0.886 RESID 10 (C): CA 54.821 54.821 59.092 -4.271 RESID 10 (C): CB 40.569 40.569 26.037 14.532 RESID 10 (C): H 8.273 8.273 8.471 -0.198 RESID 11 (I): N 115.502 115.502 127.629 -12.127 RESID 11 (I): HA 4.410 4.410 4.539 -0.129 RESID 11 (I): CB 42.112 42.112 41.737 0.375 RESID 11 (I): H 8.313 8.313 8.063 0.250 RESID 12 (V): HA 4.521 4.521 4.918 -0.397 RESID 12 (V): CA 57.736 57.736 58.398 -0.661 RESID 12 (V): CB 34.704 34.704 32.553 2.151 RESID 12 (V): H 8.218 8.218 8.631 -0.413 RESID 13 (P): HA 4.119 4.119 4.447 -0.328 RESID 13 (P): CA 64.402 64.402 64.426 -0.024 RESID 13 (P): CB 31.742 31.742 32.227 -0.485 RESID 14 (I): HA 4.117 4.117 4.336 -0.219 RESID 14 (I): CA 55.871 55.871 58.942 -3.071 RESID 14 (I): CB 42.329 42.329 39.740 2.589 RESID 14 (I): H 7.703 7.703 7.664 0.039 RESID 16 (G): N 106.027 106.027 112.678 -6.651 RESID 16 (G): CA 45.406 45.406 44.938 0.468 RESID 16 (G): H 7.983 7.983 8.782 -0.799 RESID 17 (F): HA 4.509 4.509 4.912 -0.403 RESID 17 (F): CB 39.503 39.503 41.341 -1.838 RESID 17 (F): H 7.690 7.690 8.136 -0.446 RESID 18 (V): HA 4.893 4.893 4.434 0.459 RESID 18 (V): CA 58.728 58.728 59.734 -1.006 RESID 18 (V): CB 35.994 35.994 33.262 2.732 RESID 18 (V): H 7.549 7.549 7.852 -0.303 RESID 19 (Y): HA 4.419 4.419 4.487 -0.068 RESID 19 (Y): CB 39.210 39.210 38.417 0.793 RESID 19 (Y): H 7.528 7.528 8.769 -1.241 RESID 20 (C): HA 4.912 4.912 4.274 0.638 RESID 20 (C): CA 55.045 55.045 57.716 -2.671 RESID 20 (C): CB 40.529 40.529 31.517 9.012 RESID 20 (C): H 8.399 8.399 7.786 0.613 RESID 21 (C): N 121.142 121.142 122.366 -1.224 RESID 21 (C): HA 4.628 4.628 4.422 0.206 RESID 21 (C): CA 53.306 53.306 58.629 -5.323 RESID 21 (C): CB 37.726 37.726 26.794 10.932 RESID 21 (C): H 9.291 9.291 8.705 0.586 RESID 22 (P): HA 4.216 4.216 4.298 -0.082 RESID 22 (P): CA 64.242 64.242 64.270 -0.028 RESID 22 (P): CB 31.749 31.749 31.784 -0.035 RESID 23 (G): N 111.521 111.521 109.992 1.529 RESID 23 (G): CA 44.618 44.618 44.694 -0.076 RESID 23 (G): H 8.603 8.603 8.495 0.108 RESID 24 (L): N 119.440 119.440 121.021 -1.581 RESID 24 (L): HA 4.706 4.706 4.799 -0.093 RESID 24 (L): CA 52.692 52.692 53.726 -1.034 RESID 24 (L): CB 44.385 44.385 44.268 0.117 RESID 24 (L): H 7.774 7.774 7.281 0.493 RESID 25 (I): N 114.487 114.487 114.854 -0.367 RESID 25 (I): HA 4.438 4.438 4.527 -0.089 RESID 25 (I): CB 42.336 42.336 40.372 1.964 RESID 25 (I): H 8.265 8.265 8.532 -0.267 RESID 26 (C): N 123.741 123.741 124.984 -1.243 RESID 26 (C): HA 4.624 4.624 4.867 -0.243 RESID 26 (C): CA 55.914 55.914 57.924 -2.010 RESID 26 (C): CB 39.778 39.778 25.551 14.227 RESID 26 (C): H 8.668 8.668 8.614 0.054 RESID 27 (G): N 118.253 118.253 115.277 2.976 RESID 27 (G): CA 43.012 43.012 45.631 -2.619 RESID 27 (G): H 8.330 8.330 8.485 -0.155 RESID 28 (P): HA 4.490 4.490 4.376 0.114 RESID 28 (P): CA 62.587 62.587 65.295 -2.708 RESID 28 (P): CB 27.868 27.868 31.886 -4.018 RESID 29 (F): N 110.773 110.773 114.430 -3.657 RESID 29 (F): HA 3.643 3.643 4.598 -0.955 RESID 29 (F): CA 50.361 50.361 57.948 -7.587 RESID 29 (F): CB 37.549 37.549 40.282 -2.733 RESID 29 (F): H 8.257 8.257 7.899 0.358 RESID 30 (V): N 108.125 108.125 114.087 -5.962 RESID 30 (V): HA 4.998 4.998 4.407 0.591 RESID 30 (V): CA 58.219 58.219 59.989 -1.770 RESID 30 (V): CB 36.646 36.646 34.796 1.850 RESID 30 (V): H 6.842 6.842 7.625 -0.783 RESID 31 (C): N 121.703 121.703 117.736 3.967 RESID 31 (C): HA 4.931 4.931 5.132 -0.201 RESID 31 (C): CA 55.292 55.292 59.992 -4.700 RESID 31 (C): CB 40.733 40.733 27.360 13.373 RESID 31 (C): H 8.515 8.515 8.056 0.459 N HA C CA CB H RESID 3 (C): -8.153 0.446 ----- -3.222 14.438 -0.841 RESID 4 (Q): -2.801 -0.041 ----- ----- 1.715 1.031 RESID 5 (E): -0.626 0.016 ----- -3.141 -1.297 -1.137 RESID 6 (K): 0.041 -0.741 ----- 0.278 0.197 -0.881 RESID 7 (W): -3.014 -0.633 ----- 2.527 -1.220 0.862 RESID 8 (E): -4.002 0.254 ----- ----- -0.173 0.096 RESID 9 (Y): 1.571 0.322 ----- 0.132 -1.165 -0.397 RESID 10 (C): ----- 0.886 ----- -4.271 14.532 -0.198 RESID 11 (I): -12.127 -0.129 ----- ----- 0.375 0.250 RESID 12 (V): ----- -0.397 ----- -0.661 2.151 -0.413 RESID 13 (P): ----- -0.328 ----- -0.024 -0.485 ----- RESID 14 (I): ----- -0.219 ----- -3.071 2.589 0.039 RESID 16 (G): -6.651 ----- ----- 0.468 ----- -0.799 RESID 17 (F): ----- -0.403 ----- ----- -1.838 -0.446 RESID 18 (V): ----- 0.459 ----- -1.006 2.732 -0.303 RESID 19 (Y): ----- -0.068 ----- ----- 0.793 -1.241 RESID 20 (C): ----- 0.638 ----- -2.671 9.012 0.613 RESID 21 (C): -1.224 0.206 ----- -5.323 10.932 0.586 RESID 22 (P): ----- -0.082 ----- -0.028 -0.035 ----- RESID 23 (G): 1.529 ----- ----- -0.076 ----- 0.108 RESID 24 (L): -1.581 -0.093 ----- -1.034 0.117 0.493 RESID 25 (I): -0.367 -0.089 ----- ----- 1.964 -0.267 RESID 26 (C): -1.243 -0.243 ----- -2.010 14.227 0.054 RESID 27 (G): 2.976 ----- ----- -2.619 ----- -0.155 RESID 28 (P): ----- 0.114 ----- -2.708 -4.018 ----- RESID 29 (F): -3.657 -0.955 ----- -7.587 -2.733 0.358 RESID 30 (V): -5.962 0.591 ----- -1.770 1.850 -0.783 RESID 31 (C): 3.967 -0.201 ----- -4.700 13.373 0.459 DATA CS_STAT_INFO N RMS: 4.452 ppm Count: 19 Average Difference: 2.238 +/- 3.954 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 32 Average Difference: 0.024 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.904 ppm Count: 23 Average Difference: 1.873 +/- 2.269 ppm DATA CS_STAT_INFO CB RMS: 6.444 ppm Count: 26 Average Difference: -2.846 +/- 5.896 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 26 Average Difference: 0.107 +/- 0.608 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.625 121.625 122.087 -0.462 RESID 2 (D): HA 4.778 4.778 4.829 -0.051 RESID 2 (D): CA 52.775 52.775 53.801 -1.026 RESID 2 (D): CB 37.967 37.967 41.141 -3.174 RESID 2 (D): H 8.669 8.669 8.417 0.252 RESID 3 (C): N 113.713 113.713 120.598 -6.885 RESID 3 (C): HA 4.790 4.790 4.903 -0.113 RESID 3 (C): CA 53.912 53.912 57.239 -3.327 RESID 3 (C): CB 43.345 43.345 30.799 12.546 RESID 3 (C): H 7.661 7.661 8.475 -0.814 RESID 4 (Q): N 118.330 118.330 119.820 -1.490 RESID 4 (Q): HA 4.440 4.440 4.580 -0.140 RESID 4 (Q): CB 32.094 32.094 30.723 1.371 RESID 4 (Q): H 8.770 8.770 8.161 0.609 RESID 5 (E): N 120.832 120.832 121.580 -0.748 RESID 5 (E): HA 4.043 4.043 4.098 -0.055 RESID 5 (E): CA 53.922 53.922 57.030 -3.108 RESID 5 (E): CB 29.327 29.327 30.750 -1.423 RESID 5 (E): H 7.629 7.629 8.776 -1.147 RESID 6 (K): N 119.543 119.543 119.149 0.394 RESID 6 (K): HA 3.151 3.151 3.955 -0.804 RESID 6 (K): CA 59.015 59.015 58.843 0.172 RESID 6 (K): CB 32.388 32.388 32.145 0.243 RESID 6 (K): H 7.670 7.670 8.572 -0.902 RESID 7 (W): N 115.545 115.545 117.970 -2.425 RESID 7 (W): HA 4.048 4.048 4.724 -0.676 RESID 7 (W): CA 58.717 58.717 55.898 2.819 RESID 7 (W): CB 27.295 27.295 28.894 -1.599 RESID 7 (W): H 8.913 8.913 7.963 0.950 RESID 8 (E): N 115.184 115.184 117.507 -2.323 RESID 8 (E): HA 4.413 4.413 4.233 0.180 RESID 8 (E): CB 29.536 29.536 30.420 -0.884 RESID 8 (E): H 7.779 7.779 7.200 0.579 RESID 9 (Y): N 118.021 118.021 118.854 -0.833 RESID 9 (Y): HA 4.924 4.924 4.464 0.460 RESID 9 (Y): CA 59.058 59.058 60.384 -1.326 RESID 9 (Y): CB 39.219 39.219 38.529 0.690 RESID 9 (Y): H 7.863 7.863 8.480 -0.617 RESID 10 (C): HA 4.933 4.933 4.185 0.748 RESID 10 (C): CA 54.821 54.821 58.426 -3.605 RESID 10 (C): CB 40.569 40.569 25.848 14.721 RESID 10 (C): H 8.273 8.273 8.242 0.031 RESID 11 (I): N 115.502 115.502 117.626 -2.124 RESID 11 (I): HA 4.410 4.410 4.317 0.093 RESID 11 (I): CB 42.112 42.112 38.693 3.419 RESID 11 (I): H 8.313 8.313 7.640 0.673 RESID 12 (V): HA 4.521 4.521 4.608 -0.087 RESID 12 (V): CA 57.736 57.736 58.719 -0.983 RESID 12 (V): CB 34.704 34.704 32.747 1.957 RESID 12 (V): H 8.218 8.218 8.170 0.048 RESID 13 (P): HA 4.119 4.119 4.553 -0.434 RESID 13 (P): CA 64.402 64.402 63.693 0.709 RESID 13 (P): CB 31.742 31.742 31.784 -0.042 RESID 14 (I): HA 4.117 4.117 4.455 -0.338 RESID 14 (I): CA 55.871 55.871 59.597 -3.726 RESID 14 (I): CB 42.329 42.329 40.031 2.298 RESID 14 (I): H 7.703 7.703 7.373 0.330 RESID 16 (G): N 106.027 106.027 111.246 -5.219 RESID 16 (G): CA 45.406 45.406 44.754 0.652 RESID 16 (G): H 7.983 7.983 8.783 -0.800 RESID 17 (F): HA 4.509 4.509 4.700 -0.191 RESID 17 (F): CB 39.503 39.503 41.405 -1.902 RESID 17 (F): H 7.690 7.690 7.485 0.205 RESID 18 (V): HA 4.893 4.893 4.380 0.513 RESID 18 (V): CA 58.728 58.728 61.493 -2.765 RESID 18 (V): CB 35.994 35.994 32.994 3.000 RESID 18 (V): H 7.549 7.549 8.187 -0.638 RESID 19 (Y): HA 4.419 4.419 4.819 -0.400 RESID 19 (Y): CB 39.210 39.210 39.842 -0.632 RESID 19 (Y): H 7.528 7.528 8.659 -1.131 RESID 20 (C): HA 4.912 4.912 4.769 0.143 RESID 20 (C): CA 55.045 55.045 57.942 -2.897 RESID 20 (C): CB 40.529 40.529 31.499 9.030 RESID 20 (C): H 8.399 8.399 8.301 0.098 RESID 21 (C): N 121.142 121.142 122.733 -1.591 RESID 21 (C): HA 4.628 4.628 4.573 0.055 RESID 21 (C): CA 53.306 53.306 58.737 -5.431 RESID 21 (C): CB 37.726 37.726 26.986 10.740 RESID 21 (C): H 9.291 9.291 8.827 0.464 RESID 22 (P): HA 4.216 4.216 4.293 -0.077 RESID 22 (P): CA 64.242 64.242 64.135 0.107 RESID 22 (P): CB 31.749 31.749 31.686 0.063 RESID 23 (G): N 111.521 111.521 110.938 0.583 RESID 23 (G): CA 44.618 44.618 44.826 -0.208 RESID 23 (G): H 8.603 8.603 8.587 0.016 RESID 24 (L): N 119.440 119.440 121.265 -1.825 RESID 24 (L): HA 4.706 4.706 4.928 -0.222 RESID 24 (L): CA 52.692 52.692 53.630 -0.938 RESID 24 (L): CB 44.385 44.385 43.873 0.512 RESID 24 (L): H 7.774 7.774 7.272 0.502 RESID 25 (I): N 114.487 114.487 114.961 -0.474 RESID 25 (I): HA 4.438 4.438 4.557 -0.119 RESID 25 (I): CB 42.336 42.336 40.156 2.180 RESID 25 (I): H 8.265 8.265 8.596 -0.331 RESID 26 (C): N 123.741 123.741 127.126 -3.385 RESID 26 (C): HA 4.624 4.624 4.893 -0.269 RESID 26 (C): CA 55.914 55.914 58.533 -2.619 RESID 26 (C): CB 39.778 39.778 25.355 14.423 RESID 26 (C): H 8.668 8.668 9.014 -0.346 RESID 27 (G): N 118.253 118.253 116.902 1.351 RESID 27 (G): CA 43.012 43.012 46.175 -3.163 RESID 27 (G): H 8.330 8.330 8.284 0.046 RESID 28 (P): HA 4.490 4.490 4.388 0.102 RESID 28 (P): CA 62.587 62.587 64.969 -2.382 RESID 28 (P): CB 27.868 27.868 31.876 -4.008 RESID 29 (F): N 110.773 110.773 115.674 -4.901 RESID 29 (F): HA 3.643 3.643 4.739 -1.096 RESID 29 (F): CA 50.361 50.361 57.597 -7.236 RESID 29 (F): CB 37.549 37.549 40.608 -3.059 RESID 29 (F): H 8.257 8.257 8.152 0.105 RESID 30 (V): N 108.125 108.125 112.362 -4.237 RESID 30 (V): HA 4.998 4.998 4.498 0.500 RESID 30 (V): CA 58.219 58.219 59.963 -1.744 RESID 30 (V): CB 36.646 36.646 35.147 1.500 RESID 30 (V): H 6.842 6.842 7.582 -0.740 RESID 31 (C): N 121.703 121.703 117.767 3.936 RESID 31 (C): HA 4.931 4.931 5.292 -0.361 RESID 31 (C): CA 55.292 55.292 58.500 -3.208 RESID 31 (C): CB 40.733 40.733 28.485 12.248 RESID 31 (C): H 8.515 8.515 8.131 0.384 N HA C CA CB H RESID 3 (C): -6.885 -0.113 ----- -3.327 12.546 -0.814 RESID 4 (Q): -1.490 -0.140 ----- ----- 1.371 0.609 RESID 5 (E): -0.748 -0.055 ----- -3.108 -1.423 -1.147 RESID 6 (K): 0.394 -0.804 ----- 0.172 0.243 -0.902 RESID 7 (W): -2.425 -0.676 ----- 2.819 -1.599 0.950 RESID 8 (E): -2.323 0.180 ----- ----- -0.884 0.579 RESID 9 (Y): -0.833 0.460 ----- -1.326 0.690 -0.617 RESID 10 (C): ----- 0.748 ----- -3.605 14.721 0.031 RESID 11 (I): -2.124 0.093 ----- ----- 3.419 0.673 RESID 12 (V): ----- -0.087 ----- -0.983 1.957 0.048 RESID 13 (P): ----- -0.434 ----- 0.709 -0.042 ----- RESID 14 (I): ----- -0.338 ----- -3.726 2.298 0.330 RESID 16 (G): -5.219 ----- ----- 0.652 ----- -0.800 RESID 17 (F): ----- -0.191 ----- ----- -1.902 0.205 RESID 18 (V): ----- 0.513 ----- -2.765 3.000 -0.638 RESID 19 (Y): ----- -0.400 ----- ----- -0.632 -1.131 RESID 20 (C): ----- 0.143 ----- -2.897 9.030 0.098 RESID 21 (C): -1.591 0.055 ----- -5.431 10.740 0.464 RESID 22 (P): ----- -0.077 ----- 0.107 0.063 ----- RESID 23 (G): 0.583 ----- ----- -0.208 ----- 0.016 RESID 24 (L): -1.825 -0.222 ----- -0.938 0.512 0.502 RESID 25 (I): -0.474 -0.119 ----- ----- 2.180 -0.331 RESID 26 (C): -3.385 -0.269 ----- -2.619 14.423 -0.346 RESID 27 (G): 1.351 ----- ----- -3.163 ----- 0.046 RESID 28 (P): ----- 0.102 ----- -2.382 -4.008 ----- RESID 29 (F): -4.901 -1.096 ----- -7.236 -3.059 0.105 RESID 30 (V): -4.237 0.500 ----- -1.744 1.500 -0.740 RESID 31 (C): 3.936 -0.361 ----- -3.208 12.248 0.384 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 19 Average Difference: 1.719 +/- 2.531 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 32 Average Difference: 0.074 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.912 ppm Count: 23 Average Difference: 1.967 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 6.243 ppm Count: 26 Average Difference: -2.855 +/- 5.662 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 26 Average Difference: 0.084 +/- 0.600 ppm