For BMRB entry 18019: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.383 0.706 RESID 2 (C): HA 4.868 4.868 4.735 0.133 RESID 2 (C): CA 53.969 53.969 57.986 -4.017 RESID 2 (C): H 8.734 8.734 8.329 0.405 RESID 3 (G): N 106.623 106.623 107.427 -0.804 RESID 3 (G): CA 46.423 46.423 44.045 2.378 RESID 3 (G): H 9.036 9.036 8.186 0.850 RESID 4 (H): N 126.621 126.621 116.400 10.221 RESID 4 (H): HA 4.329 4.329 4.498 -0.169 RESID 4 (H): CA 54.417 54.417 54.795 -0.378 RESID 4 (H): CB 28.913 28.913 32.025 -3.112 RESID 4 (H): H 9.430 9.430 7.573 1.857 RESID 5 (L): N 121.401 121.401 119.426 1.975 RESID 5 (L): HA 3.750 3.750 4.123 -0.373 RESID 5 (L): CA 57.547 57.547 56.703 0.844 RESID 5 (L): CB 41.455 41.455 42.377 -0.922 RESID 5 (L): H 8.382 8.382 8.302 0.080 RESID 6 (H): N 116.370 116.370 113.051 3.319 RESID 6 (H): HA 3.952 3.952 5.012 -1.060 RESID 6 (H): CA 58.529 58.529 54.642 3.887 RESID 6 (H): CB 26.798 26.798 28.308 -1.510 RESID 6 (H): H 9.611 9.611 8.141 1.470 RESID 7 (D): HA 4.954 4.954 4.904 0.050 RESID 7 (D): CA 53.346 53.346 52.107 1.239 RESID 7 (D): H 8.793 8.793 7.263 1.530 RESID 8 (P): HA 4.930 4.930 4.475 0.455 RESID 8 (P): CA 62.382 62.382 62.720 -0.338 RESID 8 (P): CB 33.046 33.046 32.797 0.249 RESID 9 (C): N 116.579 116.579 115.036 1.543 RESID 9 (C): HA 5.206 5.206 5.262 -0.056 RESID 9 (C): CA 54.550 54.550 56.266 -1.716 RESID 9 (C): CB 43.049 43.049 26.728 16.321 RESID 9 (C): H 8.235 8.235 8.323 -0.088 RESID 10 (P): HA 4.398 4.398 4.327 0.071 RESID 10 (P): CA 64.717 64.717 64.522 0.195 RESID 10 (P): CB 31.881 31.881 32.098 -0.217 RESID 11 (N): N 116.436 116.436 117.616 -1.180 RESID 11 (N): HA 4.934 4.934 4.744 0.190 RESID 11 (N): CA 52.383 52.383 52.709 -0.326 RESID 11 (N): CB 38.969 38.969 38.058 0.911 RESID 11 (N): H 8.901 8.901 8.241 0.660 RESID 12 (D): N 121.980 121.980 121.240 0.740 RESID 12 (D): HA 5.010 5.010 4.488 0.522 RESID 12 (D): CA 55.285 55.285 54.833 0.452 RESID 12 (D): CB 44.965 44.965 41.216 3.749 RESID 12 (D): H 7.045 7.045 7.563 -0.518 RESID 13 (R): N 124.183 124.183 123.433 0.750 RESID 13 (R): HA 4.837 4.837 4.877 -0.040 RESID 13 (R): H 8.214 8.214 7.856 0.358 RESID 14 (P): HA 4.207 4.207 4.373 -0.166 RESID 14 (P): CA 64.848 64.848 63.889 0.959 RESID 14 (P): CB 31.028 31.028 30.315 0.713 RESID 15 (G): N 113.652 113.652 113.107 0.545 RESID 15 (G): CA 45.236 45.236 44.910 0.326 RESID 15 (G): H 8.932 8.932 8.755 0.177 RESID 16 (H): HA 4.639 4.639 4.702 -0.063 RESID 16 (H): CA 55.195 55.195 56.325 -1.130 RESID 16 (H): CB 28.287 28.287 30.676 -2.389 RESID 16 (H): H 8.764 8.764 7.829 0.935 RESID 17 (R): N 123.881 123.881 124.728 -0.847 RESID 17 (R): HA 4.728 4.728 4.656 0.072 RESID 17 (R): H 8.632 8.632 8.119 0.513 RESID 18 (T): N 114.176 114.176 111.030 3.146 RESID 18 (T): HA 4.496 4.496 4.351 0.145 RESID 18 (T): CA 62.491 62.491 61.994 0.497 RESID 18 (T): H 9.527 9.527 8.421 1.106 RESID 19 (C): N 122.166 122.166 118.381 3.785 RESID 19 (C): HA 4.719 4.719 4.718 0.001 RESID 19 (C): CA 55.494 55.494 58.718 -3.224 RESID 19 (C): CB 38.212 38.212 28.765 9.447 RESID 19 (C): H 8.132 8.132 7.558 0.574 RESID 20 (C): N 123.615 123.615 122.061 1.554 RESID 20 (C): HA 4.402 4.402 4.494 -0.092 RESID 20 (C): CA 54.301 54.301 59.275 -4.974 RESID 20 (C): CB 39.679 39.679 29.605 10.073 RESID 20 (C): H 10.015 10.015 8.694 1.321 RESID 21 (I): HA 3.886 3.886 4.019 -0.133 RESID 21 (I): CA 62.705 62.705 63.151 -0.446 RESID 21 (I): CB 37.455 37.455 38.616 -1.161 RESID 21 (I): H 8.097 8.097 8.625 -0.528 RESID 22 (G): N 114.980 114.980 114.871 0.109 RESID 22 (G): CA 44.422 44.422 45.254 -0.832 RESID 22 (G): H 8.717 8.717 8.551 0.166 RESID 23 (L): N 120.903 120.903 118.376 2.527 RESID 23 (L): HA 4.977 4.977 5.040 -0.063 RESID 23 (L): CA 53.254 53.254 53.299 -0.045 RESID 23 (L): CB 44.207 44.207 46.276 -2.069 RESID 23 (L): H 8.066 8.066 7.373 0.693 RESID 24 (Q): N 118.630 118.630 117.968 0.662 RESID 24 (Q): HA 4.532 4.532 4.613 -0.081 RESID 24 (Q): CA 53.746 53.746 54.802 -1.056 RESID 24 (Q): CB 32.443 32.443 33.398 -0.955 RESID 24 (Q): H 9.483 9.483 8.846 0.637 RESID 25 (C): N 125.114 125.114 125.251 -0.137 RESID 25 (C): HA 4.734 4.734 5.296 -0.562 RESID 25 (C): CB 40.398 40.398 26.238 14.159 RESID 25 (C): H 8.865 8.865 8.889 -0.024 RESID 26 (R): N 133.389 133.389 127.972 5.417 RESID 26 (R): HA 4.390 4.390 4.482 -0.092 RESID 26 (R): CA 54.995 54.995 54.568 0.427 RESID 26 (R): CB 32.513 32.513 33.696 -1.183 RESID 26 (R): H 9.517 9.517 9.226 0.291 RESID 27 (Y): N 122.855 122.855 119.029 3.826 RESID 27 (Y): HA 4.155 4.155 4.248 -0.093 RESID 27 (Y): CA 57.920 57.920 58.431 -0.511 RESID 27 (Y): CB 35.450 35.450 35.341 0.109 RESID 27 (Y): H 8.949 8.949 8.499 0.450 RESID 28 (G): N 102.916 102.916 103.411 -0.495 RESID 28 (G): CA 45.970 45.970 45.305 0.665 RESID 28 (G): H 8.327 8.327 8.738 -0.411 RESID 29 (K): N 122.470 122.470 118.193 4.277 RESID 29 (K): HA 5.082 5.082 4.697 0.385 RESID 29 (K): CA 54.715 54.715 54.869 -0.154 RESID 29 (K): CB 37.045 37.045 36.938 0.106 RESID 29 (K): H 7.926 7.926 7.619 0.307 RESID 30 (C): N 119.755 119.755 119.531 0.224 RESID 30 (C): HA 4.845 4.845 5.650 -0.805 RESID 30 (C): CA 54.492 54.492 57.539 -3.047 RESID 30 (C): CB 39.109 39.109 27.749 11.360 RESID 30 (C): H 8.812 8.812 8.265 0.547 RESID 31 (L): N 127.374 127.374 123.028 4.346 RESID 31 (L): HA 4.833 4.833 4.990 -0.157 RESID 31 (L): CB 45.992 45.992 44.480 1.512 RESID 31 (L): H 9.161 9.161 9.154 0.007 RESID 32 (V): N 119.330 119.330 120.004 -0.674 RESID 32 (V): HA 3.922 3.922 3.980 -0.058 RESID 32 (V): CA 64.622 64.622 62.103 2.519 RESID 32 (V): CB 32.244 32.244 32.105 0.139 RESID 32 (V): H 8.105 8.105 8.283 -0.178 N HA C CA CB H RESID 3 (G): -0.804 ----- ----- 2.378 ----- 0.850 RESID 4 (H): 10.221 -0.169 ----- -0.378 -3.112 1.857 RESID 5 (L): 1.975 -0.373 ----- 0.844 -0.922 0.080 RESID 6 (H): 3.319 -1.060 ----- 3.887 -1.510 1.470 RESID 7 (D): ----- 0.050 ----- 1.239 ----- 1.530 RESID 8 (P): ----- 0.455 ----- -0.338 0.249 ----- RESID 9 (C): 1.543 -0.056 ----- -1.716 16.321 -0.088 RESID 10 (P): ----- 0.071 ----- 0.195 -0.217 ----- RESID 11 (N): -1.180 0.190 ----- -0.326 0.911 0.660 RESID 12 (D): 0.740 0.522 ----- 0.452 3.749 -0.518 RESID 13 (R): 0.750 -0.040 ----- ----- ----- 0.358 RESID 14 (P): ----- -0.166 ----- 0.959 0.713 ----- RESID 15 (G): 0.545 ----- ----- 0.326 ----- 0.177 RESID 16 (H): ----- -0.063 ----- -1.130 -2.389 0.935 RESID 17 (R): -0.847 0.072 ----- ----- ----- 0.513 RESID 18 (T): 3.146 0.145 ----- 0.497 ----- 1.106 RESID 19 (C): 3.785 0.001 ----- -3.224 9.447 0.574 RESID 20 (C): 1.554 -0.092 ----- -4.974 10.073 1.321 RESID 21 (I): ----- -0.133 ----- -0.446 -1.161 -0.528 RESID 22 (G): 0.109 ----- ----- -0.832 ----- 0.166 RESID 23 (L): 2.527 -0.063 ----- -0.045 -2.069 0.693 RESID 24 (Q): 0.662 -0.081 ----- -1.056 -0.955 0.637 RESID 25 (C): -0.137 -0.562 ----- ----- 14.159 -0.024 RESID 26 (R): 5.417 -0.092 ----- 0.427 -1.183 0.291 RESID 27 (Y): 3.826 -0.093 ----- -0.511 0.109 0.450 RESID 28 (G): -0.495 ----- ----- 0.665 ----- -0.411 RESID 29 (K): 4.277 0.385 ----- -0.154 0.106 0.307 RESID 30 (C): 0.224 -0.805 ----- -3.047 11.360 0.547 RESID 31 (L): 4.346 -0.157 ----- ----- 1.512 0.007 RESID 32 (V): -0.674 -0.058 ----- 2.519 0.139 -0.178 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 25 Average Difference: -1.821 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 35 Average Difference: 0.018 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.914 ppm Count: 27 Average Difference: 0.289 +/- 1.928 ppm DATA CS_STAT_INFO CB RMS: 6.146 ppm Count: 22 Average Difference: -2.515 +/- 5.739 ppm DATA CS_STAT_INFO HN RMS: 0.761 ppm Count: 28 Average Difference: -0.471 +/- 0.609 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.754 0.335 RESID 2 (C): HA 4.868 4.868 4.832 0.036 RESID 2 (C): CA 53.969 53.969 57.860 -3.891 RESID 2 (C): H 8.734 8.734 8.413 0.321 RESID 3 (G): N 106.623 106.623 107.467 -0.844 RESID 3 (G): CA 46.423 46.423 44.072 2.351 RESID 3 (G): H 9.036 9.036 8.215 0.821 RESID 4 (H): N 126.621 126.621 116.410 10.211 RESID 4 (H): HA 4.329 4.329 4.507 -0.178 RESID 4 (H): CA 54.417 54.417 54.806 -0.389 RESID 4 (H): CB 28.913 28.913 32.018 -3.105 RESID 4 (H): H 9.430 9.430 7.574 1.856 RESID 5 (L): N 121.401 121.401 119.435 1.966 RESID 5 (L): HA 3.750 3.750 4.131 -0.381 RESID 5 (L): CA 57.547 57.547 56.712 0.835 RESID 5 (L): CB 41.455 41.455 42.382 -0.927 RESID 5 (L): H 8.382 8.382 8.308 0.074 RESID 6 (H): N 116.370 116.370 112.957 3.413 RESID 6 (H): HA 3.952 3.952 4.972 -1.020 RESID 6 (H): CA 58.529 58.529 55.011 3.518 RESID 6 (H): CB 26.798 26.798 28.275 -1.477 RESID 6 (H): H 9.611 9.611 8.190 1.421 RESID 7 (D): HA 4.954 4.954 4.936 0.018 RESID 7 (D): CA 53.346 53.346 52.230 1.116 RESID 7 (D): H 8.793 8.793 7.306 1.487 RESID 8 (P): HA 4.930 4.930 4.509 0.421 RESID 8 (P): CA 62.382 62.382 62.736 -0.354 RESID 8 (P): CB 33.046 33.046 32.622 0.424 RESID 9 (C): N 116.579 116.579 115.117 1.462 RESID 9 (C): HA 5.206 5.206 5.267 -0.061 RESID 9 (C): CA 54.550 54.550 56.454 -1.904 RESID 9 (C): CB 43.049 43.049 27.039 16.010 RESID 9 (C): H 8.235 8.235 8.504 -0.269 RESID 10 (P): HA 4.398 4.398 4.319 0.079 RESID 10 (P): CA 64.717 64.717 64.463 0.254 RESID 10 (P): CB 31.881 31.881 32.104 -0.223 RESID 11 (N): N 116.436 116.436 117.619 -1.183 RESID 11 (N): HA 4.934 4.934 4.717 0.217 RESID 11 (N): CA 52.383 52.383 52.693 -0.310 RESID 11 (N): CB 38.969 38.969 38.204 0.765 RESID 11 (N): H 8.901 8.901 8.196 0.705 RESID 12 (D): N 121.980 121.980 121.373 0.607 RESID 12 (D): HA 5.010 5.010 4.502 0.508 RESID 12 (D): CA 55.285 55.285 54.721 0.564 RESID 12 (D): CB 44.965 44.965 41.053 3.912 RESID 12 (D): H 7.045 7.045 7.565 -0.520 RESID 13 (R): N 124.183 124.183 123.484 0.699 RESID 13 (R): HA 4.837 4.837 4.877 -0.040 RESID 13 (R): H 8.214 8.214 7.840 0.374 RESID 14 (P): HA 4.207 4.207 4.362 -0.155 RESID 14 (P): CA 64.848 64.848 63.962 0.886 RESID 14 (P): CB 31.028 31.028 30.290 0.738 RESID 15 (G): N 113.652 113.652 112.957 0.695 RESID 15 (G): CA 45.236 45.236 44.897 0.339 RESID 15 (G): H 8.932 8.932 8.644 0.288 RESID 16 (H): HA 4.639 4.639 4.728 -0.089 RESID 16 (H): CA 55.195 55.195 55.974 -0.779 RESID 16 (H): CB 28.287 28.287 31.269 -2.982 RESID 16 (H): H 8.764 8.764 7.877 0.887 RESID 17 (R): N 123.881 123.881 124.110 -0.229 RESID 17 (R): HA 4.728 4.728 4.680 0.048 RESID 17 (R): H 8.632 8.632 8.418 0.214 RESID 18 (T): N 114.176 114.176 112.062 2.114 RESID 18 (T): HA 4.496 4.496 4.428 0.068 RESID 18 (T): CA 62.491 62.491 62.050 0.441 RESID 18 (T): H 9.527 9.527 8.320 1.207 RESID 19 (C): N 122.166 122.166 118.489 3.677 RESID 19 (C): HA 4.719 4.719 4.726 -0.007 RESID 19 (C): CA 55.494 55.494 58.606 -3.112 RESID 19 (C): CB 38.212 38.212 29.407 8.805 RESID 19 (C): H 8.132 8.132 7.642 0.490 RESID 20 (C): N 123.615 123.615 122.045 1.570 RESID 20 (C): HA 4.402 4.402 4.532 -0.130 RESID 20 (C): CA 54.301 54.301 59.277 -4.976 RESID 20 (C): CB 39.679 39.679 29.650 10.029 RESID 20 (C): H 10.015 10.015 8.716 1.299 RESID 21 (I): HA 3.886 3.886 4.032 -0.146 RESID 21 (I): CA 62.705 62.705 63.174 -0.469 RESID 21 (I): CB 37.455 37.455 38.626 -1.171 RESID 21 (I): H 8.097 8.097 8.644 -0.547 RESID 22 (G): N 114.980 114.980 114.882 0.098 RESID 22 (G): CA 44.422 44.422 45.256 -0.834 RESID 22 (G): H 8.717 8.717 8.558 0.159 RESID 23 (L): N 120.903 120.903 118.158 2.745 RESID 23 (L): HA 4.977 4.977 5.058 -0.081 RESID 23 (L): CA 53.254 53.254 53.241 0.013 RESID 23 (L): CB 44.207 44.207 46.231 -2.024 RESID 23 (L): H 8.066 8.066 7.420 0.646 RESID 24 (Q): N 118.630 118.630 116.852 1.778 RESID 24 (Q): HA 4.532 4.532 4.595 -0.063 RESID 24 (Q): CA 53.746 53.746 54.688 -0.942 RESID 24 (Q): CB 32.443 32.443 33.183 -0.740 RESID 24 (Q): H 9.483 9.483 8.698 0.785 RESID 25 (C): N 125.114 125.114 125.095 0.019 RESID 25 (C): HA 4.734 4.734 5.241 -0.507 RESID 25 (C): CB 40.398 40.398 25.850 14.548 RESID 25 (C): H 8.865 8.865 8.855 0.010 RESID 26 (R): N 133.389 133.389 127.921 5.468 RESID 26 (R): HA 4.390 4.390 4.476 -0.086 RESID 26 (R): CA 54.995 54.995 54.069 0.926 RESID 26 (R): CB 32.513 32.513 33.125 -0.612 RESID 26 (R): H 9.517 9.517 9.231 0.286 RESID 27 (Y): N 122.855 122.855 118.981 3.874 RESID 27 (Y): HA 4.155 4.155 4.249 -0.094 RESID 27 (Y): CA 57.920 57.920 58.434 -0.514 RESID 27 (Y): CB 35.450 35.450 35.344 0.106 RESID 27 (Y): H 8.949 8.949 8.499 0.450 RESID 28 (G): N 102.916 102.916 103.336 -0.420 RESID 28 (G): CA 45.970 45.970 45.319 0.651 RESID 28 (G): H 8.327 8.327 8.737 -0.410 RESID 29 (K): N 122.470 122.470 118.181 4.289 RESID 29 (K): HA 5.082 5.082 4.701 0.381 RESID 29 (K): CA 54.715 54.715 54.895 -0.180 RESID 29 (K): CB 37.045 37.045 36.947 0.098 RESID 29 (K): H 7.926 7.926 7.619 0.307 RESID 30 (C): N 119.755 119.755 119.579 0.176 RESID 30 (C): HA 4.845 4.845 5.655 -0.810 RESID 30 (C): CA 54.492 54.492 57.546 -3.054 RESID 30 (C): CB 39.109 39.109 27.748 11.361 RESID 30 (C): H 8.812 8.812 8.268 0.544 RESID 31 (L): N 127.374 127.374 123.058 4.316 RESID 31 (L): HA 4.833 4.833 4.995 -0.162 RESID 31 (L): CB 45.992 45.992 44.483 1.509 RESID 31 (L): H 9.161 9.161 9.159 0.002 RESID 32 (V): N 119.330 119.330 120.006 -0.676 RESID 32 (V): HA 3.922 3.922 3.982 -0.060 RESID 32 (V): CA 64.622 64.622 62.108 2.514 RESID 32 (V): CB 32.244 32.244 32.095 0.149 RESID 32 (V): H 8.105 8.105 8.284 -0.179 N HA C CA CB H RESID 3 (G): -0.844 ----- ----- 2.351 ----- 0.821 RESID 4 (H): 10.211 -0.178 ----- -0.389 -3.105 1.856 RESID 5 (L): 1.966 -0.381 ----- 0.835 -0.927 0.074 RESID 6 (H): 3.413 -1.020 ----- 3.518 -1.477 1.421 RESID 7 (D): ----- 0.018 ----- 1.116 ----- 1.487 RESID 8 (P): ----- 0.421 ----- -0.354 0.424 ----- RESID 9 (C): 1.462 -0.061 ----- -1.904 16.010 -0.269 RESID 10 (P): ----- 0.079 ----- 0.254 -0.223 ----- RESID 11 (N): -1.183 0.217 ----- -0.310 0.765 0.705 RESID 12 (D): 0.607 0.508 ----- 0.564 3.912 -0.520 RESID 13 (R): 0.699 -0.040 ----- ----- ----- 0.374 RESID 14 (P): ----- -0.155 ----- 0.886 0.738 ----- RESID 15 (G): 0.695 ----- ----- 0.339 ----- 0.288 RESID 16 (H): ----- -0.089 ----- -0.779 -2.982 0.887 RESID 17 (R): -0.229 0.048 ----- ----- ----- 0.214 RESID 18 (T): 2.114 0.068 ----- 0.441 ----- 1.207 RESID 19 (C): 3.677 -0.007 ----- -3.112 8.805 0.490 RESID 20 (C): 1.570 -0.130 ----- -4.976 10.029 1.299 RESID 21 (I): ----- -0.146 ----- -0.469 -1.171 -0.547 RESID 22 (G): 0.098 ----- ----- -0.834 ----- 0.159 RESID 23 (L): 2.745 -0.081 ----- 0.013 -2.024 0.646 RESID 24 (Q): 1.778 -0.063 ----- -0.942 -0.740 0.785 RESID 25 (C): 0.019 -0.507 ----- ----- 14.548 0.010 RESID 26 (R): 5.468 -0.086 ----- 0.926 -0.612 0.286 RESID 27 (Y): 3.874 -0.094 ----- -0.514 0.106 0.450 RESID 28 (G): -0.420 ----- ----- 0.651 ----- -0.410 RESID 29 (K): 4.289 0.381 ----- -0.180 0.098 0.307 RESID 30 (C): 0.176 -0.810 ----- -3.054 11.361 0.544 RESID 31 (L): 4.316 -0.162 ----- ----- 1.509 0.002 RESID 32 (V): -0.676 -0.060 ----- 2.514 0.149 -0.179 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 25 Average Difference: -1.846 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 35 Average Difference: 0.020 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.871 ppm Count: 27 Average Difference: 0.270 +/- 1.887 ppm DATA CS_STAT_INFO CB RMS: 6.113 ppm Count: 22 Average Difference: -2.509 +/- 5.706 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 28 Average Difference: -0.454 +/- 0.615 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.059 1.030 RESID 2 (C): HA 4.868 4.868 4.787 0.081 RESID 2 (C): CA 53.969 53.969 57.931 -3.962 RESID 2 (C): H 8.734 8.734 8.409 0.325 RESID 3 (G): N 106.623 106.623 107.432 -0.809 RESID 3 (G): CA 46.423 46.423 44.070 2.353 RESID 3 (G): H 9.036 9.036 8.225 0.811 RESID 4 (H): N 126.621 126.621 116.399 10.222 RESID 4 (H): HA 4.329 4.329 4.509 -0.180 RESID 4 (H): CA 54.417 54.417 54.804 -0.387 RESID 4 (H): CB 28.913 28.913 32.017 -3.104 RESID 4 (H): H 9.430 9.430 7.569 1.861 RESID 5 (L): N 121.401 121.401 119.436 1.965 RESID 5 (L): HA 3.750 3.750 4.131 -0.381 RESID 5 (L): CA 57.547 57.547 56.709 0.838 RESID 5 (L): CB 41.455 41.455 42.380 -0.924 RESID 5 (L): H 8.382 8.382 8.310 0.072 RESID 6 (H): N 116.370 116.370 113.234 3.136 RESID 6 (H): HA 3.952 3.952 5.039 -1.087 RESID 6 (H): CA 58.529 58.529 54.181 4.348 RESID 6 (H): CB 26.798 26.798 28.607 -1.809 RESID 6 (H): H 9.611 9.611 8.059 1.552 RESID 7 (D): HA 4.954 4.954 4.972 -0.018 RESID 7 (D): CA 53.346 53.346 52.134 1.212 RESID 7 (D): H 8.793 8.793 7.457 1.336 RESID 8 (P): HA 4.930 4.930 4.477 0.453 RESID 8 (P): CA 62.382 62.382 62.719 -0.337 RESID 8 (P): CB 33.046 33.046 32.784 0.262 RESID 9 (C): N 116.579 116.579 115.178 1.401 RESID 9 (C): HA 5.206 5.206 5.264 -0.058 RESID 9 (C): CA 54.550 54.550 56.252 -1.702 RESID 9 (C): CB 43.049 43.049 26.722 16.327 RESID 9 (C): H 8.235 8.235 8.323 -0.088 RESID 10 (P): HA 4.398 4.398 4.319 0.079 RESID 10 (P): CA 64.717 64.717 64.475 0.242 RESID 10 (P): CB 31.881 31.881 32.107 -0.226 RESID 11 (N): N 116.436 116.436 117.645 -1.209 RESID 11 (N): HA 4.934 4.934 4.730 0.204 RESID 11 (N): CA 52.383 52.383 52.733 -0.350 RESID 11 (N): CB 38.969 38.969 38.179 0.790 RESID 11 (N): H 8.901 8.901 8.219 0.682 RESID 12 (D): N 121.980 121.980 121.235 0.745 RESID 12 (D): HA 5.010 5.010 4.486 0.524 RESID 12 (D): CA 55.285 55.285 54.849 0.437 RESID 12 (D): CB 44.965 44.965 41.220 3.745 RESID 12 (D): H 7.045 7.045 7.571 -0.526 RESID 13 (R): N 124.183 124.183 123.465 0.718 RESID 13 (R): HA 4.837 4.837 4.878 -0.041 RESID 13 (R): H 8.214 8.214 7.861 0.353 RESID 14 (P): HA 4.207 4.207 4.353 -0.146 RESID 14 (P): CA 64.848 64.848 63.860 0.988 RESID 14 (P): CB 31.028 31.028 30.307 0.721 RESID 15 (G): N 113.652 113.652 112.943 0.709 RESID 15 (G): CA 45.236 45.236 44.897 0.339 RESID 15 (G): H 8.932 8.932 8.642 0.290 RESID 16 (H): HA 4.639 4.639 4.724 -0.085 RESID 16 (H): CA 55.195 55.195 55.953 -0.758 RESID 16 (H): CB 28.287 28.287 31.198 -2.911 RESID 16 (H): H 8.764 8.764 7.877 0.887 RESID 17 (R): N 123.881 123.881 124.104 -0.223 RESID 17 (R): HA 4.728 4.728 4.695 0.033 RESID 17 (R): H 8.632 8.632 8.278 0.354 RESID 18 (T): N 114.176 114.176 111.425 2.751 RESID 18 (T): HA 4.496 4.496 4.425 0.071 RESID 18 (T): CA 62.491 62.491 61.632 0.859 RESID 18 (T): H 9.527 9.527 8.470 1.057 RESID 19 (C): N 122.166 122.166 118.466 3.700 RESID 19 (C): HA 4.719 4.719 4.750 -0.031 RESID 19 (C): CA 55.494 55.494 58.495 -3.001 RESID 19 (C): CB 38.212 38.212 28.917 9.295 RESID 19 (C): H 8.132 8.132 7.614 0.518 RESID 20 (C): N 123.615 123.615 122.047 1.568 RESID 20 (C): HA 4.402 4.402 4.533 -0.131 RESID 20 (C): CA 54.301 54.301 59.360 -5.059 RESID 20 (C): CB 39.679 39.679 29.686 9.993 RESID 20 (C): H 10.015 10.015 8.721 1.294 RESID 21 (I): HA 3.886 3.886 4.025 -0.139 RESID 21 (I): CA 62.705 62.705 63.290 -0.585 RESID 21 (I): CB 37.455 37.455 38.642 -1.187 RESID 21 (I): H 8.097 8.097 8.636 -0.539 RESID 22 (G): N 114.980 114.980 114.948 0.032 RESID 22 (G): CA 44.422 44.422 45.230 -0.808 RESID 22 (G): H 8.717 8.717 8.554 0.163 RESID 23 (L): N 120.903 120.903 118.457 2.446 RESID 23 (L): HA 4.977 4.977 5.039 -0.062 RESID 23 (L): CA 53.254 53.254 53.316 -0.062 RESID 23 (L): CB 44.207 44.207 46.186 -1.979 RESID 23 (L): H 8.066 8.066 7.375 0.691 RESID 24 (Q): N 118.630 118.630 117.650 0.980 RESID 24 (Q): HA 4.532 4.532 4.637 -0.105 RESID 24 (Q): CA 53.746 53.746 54.842 -1.096 RESID 24 (Q): CB 32.443 32.443 33.288 -0.845 RESID 24 (Q): H 9.483 9.483 8.805 0.678 RESID 25 (C): N 125.114 125.114 125.248 -0.134 RESID 25 (C): HA 4.734 4.734 5.298 -0.564 RESID 25 (C): CB 40.398 40.398 26.255 14.143 RESID 25 (C): H 8.865 8.865 8.896 -0.031 RESID 26 (R): N 133.389 133.389 127.972 5.417 RESID 26 (R): HA 4.390 4.390 4.486 -0.096 RESID 26 (R): CA 54.995 54.995 54.591 0.404 RESID 26 (R): CB 32.513 32.513 33.679 -1.166 RESID 26 (R): H 9.517 9.517 9.224 0.293 RESID 27 (Y): N 122.855 122.855 118.866 3.989 RESID 27 (Y): HA 4.155 4.155 4.212 -0.057 RESID 27 (Y): CA 57.920 57.920 58.338 -0.418 RESID 27 (Y): CB 35.450 35.450 35.083 0.367 RESID 27 (Y): H 8.949 8.949 8.788 0.161 RESID 28 (G): N 102.916 102.916 102.978 -0.062 RESID 28 (G): CA 45.970 45.970 45.303 0.667 RESID 28 (G): H 8.327 8.327 8.694 -0.367 RESID 29 (K): N 122.470 122.470 118.186 4.284 RESID 29 (K): HA 5.082 5.082 4.701 0.381 RESID 29 (K): CA 54.715 54.715 54.893 -0.178 RESID 29 (K): CB 37.045 37.045 36.949 0.096 RESID 29 (K): H 7.926 7.926 7.619 0.307 RESID 30 (C): N 119.755 119.755 119.621 0.134 RESID 30 (C): HA 4.845 4.845 5.654 -0.809 RESID 30 (C): CA 54.492 54.492 57.551 -3.059 RESID 30 (C): CB 39.109 39.109 27.724 11.385 RESID 30 (C): H 8.812 8.812 8.269 0.543 RESID 31 (L): N 127.374 127.374 123.119 4.255 RESID 31 (L): HA 4.833 4.833 4.995 -0.162 RESID 31 (L): CB 45.992 45.992 44.487 1.505 RESID 31 (L): H 9.161 9.161 9.165 -0.004 RESID 32 (V): N 119.330 119.330 119.968 -0.638 RESID 32 (V): HA 3.922 3.922 3.995 -0.073 RESID 32 (V): CA 64.622 64.622 62.093 2.529 RESID 32 (V): CB 32.244 32.244 32.361 -0.117 RESID 32 (V): H 8.105 8.105 8.315 -0.210 N HA C CA CB H RESID 3 (G): -0.809 ----- ----- 2.353 ----- 0.811 RESID 4 (H): 10.222 -0.180 ----- -0.387 -3.104 1.861 RESID 5 (L): 1.965 -0.381 ----- 0.838 -0.924 0.072 RESID 6 (H): 3.136 -1.087 ----- 4.348 -1.809 1.552 RESID 7 (D): ----- -0.018 ----- 1.212 ----- 1.336 RESID 8 (P): ----- 0.453 ----- -0.337 0.262 ----- RESID 9 (C): 1.401 -0.058 ----- -1.702 16.327 -0.088 RESID 10 (P): ----- 0.079 ----- 0.242 -0.226 ----- RESID 11 (N): -1.209 0.204 ----- -0.350 0.790 0.682 RESID 12 (D): 0.745 0.524 ----- 0.437 3.745 -0.526 RESID 13 (R): 0.718 -0.041 ----- ----- ----- 0.353 RESID 14 (P): ----- -0.146 ----- 0.988 0.721 ----- RESID 15 (G): 0.709 ----- ----- 0.339 ----- 0.290 RESID 16 (H): ----- -0.085 ----- -0.758 -2.911 0.887 RESID 17 (R): -0.223 0.033 ----- ----- ----- 0.354 RESID 18 (T): 2.751 0.071 ----- 0.859 ----- 1.057 RESID 19 (C): 3.700 -0.031 ----- -3.001 9.295 0.518 RESID 20 (C): 1.568 -0.131 ----- -5.059 9.993 1.294 RESID 21 (I): ----- -0.139 ----- -0.585 -1.187 -0.539 RESID 22 (G): 0.032 ----- ----- -0.808 ----- 0.163 RESID 23 (L): 2.446 -0.062 ----- -0.062 -1.979 0.691 RESID 24 (Q): 0.980 -0.105 ----- -1.096 -0.845 0.678 RESID 25 (C): -0.134 -0.564 ----- ----- 14.143 -0.031 RESID 26 (R): 5.417 -0.096 ----- 0.404 -1.166 0.293 RESID 27 (Y): 3.989 -0.057 ----- -0.418 0.367 0.161 RESID 28 (G): -0.062 ----- ----- 0.667 ----- -0.367 RESID 29 (K): 4.284 0.381 ----- -0.178 0.096 0.307 RESID 30 (C): 0.134 -0.809 ----- -3.059 11.385 0.543 RESID 31 (L): 4.255 -0.162 ----- ----- 1.505 -0.004 RESID 32 (V): -0.638 -0.073 ----- 2.529 -0.117 -0.210 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 25 Average Difference: -1.856 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 35 Average Difference: 0.026 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.940 ppm Count: 27 Average Difference: 0.242 +/- 1.962 ppm DATA CS_STAT_INFO CB RMS: 6.142 ppm Count: 22 Average Difference: -2.471 +/- 5.755 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 28 Average Difference: -0.445 +/- 0.601 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.053 1.036 RESID 2 (C): HA 4.868 4.868 4.792 0.076 RESID 2 (C): CA 53.969 53.969 57.709 -3.740 RESID 2 (C): H 8.734 8.734 7.808 0.926 RESID 3 (G): N 106.623 106.623 107.453 -0.830 RESID 3 (G): CA 46.423 46.423 44.079 2.344 RESID 3 (G): H 9.036 9.036 8.219 0.817 RESID 4 (H): N 126.621 126.621 116.412 10.209 RESID 4 (H): HA 4.329 4.329 4.506 -0.177 RESID 4 (H): CA 54.417 54.417 54.805 -0.388 RESID 4 (H): CB 28.913 28.913 32.020 -3.107 RESID 4 (H): H 9.430 9.430 7.578 1.852 RESID 5 (L): N 121.401 121.401 119.438 1.963 RESID 5 (L): HA 3.750 3.750 4.130 -0.380 RESID 5 (L): CA 57.547 57.547 56.712 0.835 RESID 5 (L): CB 41.455 41.455 42.380 -0.925 RESID 5 (L): H 8.382 8.382 8.309 0.073 RESID 6 (H): N 116.370 116.370 112.835 3.535 RESID 6 (H): HA 3.952 3.952 5.047 -1.095 RESID 6 (H): CA 58.529 58.529 54.384 4.145 RESID 6 (H): CB 26.798 26.798 28.434 -1.636 RESID 6 (H): H 9.611 9.611 8.165 1.446 RESID 7 (D): HA 4.954 4.954 4.940 0.014 RESID 7 (D): CA 53.346 53.346 52.066 1.280 RESID 7 (D): H 8.793 8.793 7.282 1.511 RESID 8 (P): HA 4.930 4.930 4.508 0.422 RESID 8 (P): CA 62.382 62.382 62.740 -0.358 RESID 8 (P): CB 33.046 33.046 32.621 0.425 RESID 9 (C): N 116.579 116.579 115.117 1.462 RESID 9 (C): HA 5.206 5.206 5.268 -0.062 RESID 9 (C): CA 54.550 54.550 56.452 -1.902 RESID 9 (C): CB 43.049 43.049 27.042 16.007 RESID 9 (C): H 8.235 8.235 8.504 -0.269 RESID 10 (P): HA 4.398 4.398 4.313 0.085 RESID 10 (P): CA 64.717 64.717 64.430 0.287 RESID 10 (P): CB 31.881 31.881 32.116 -0.235 RESID 11 (N): N 116.436 116.436 118.240 -1.804 RESID 11 (N): HA 4.934 4.934 4.749 0.185 RESID 11 (N): CA 52.383 52.383 52.615 -0.232 RESID 11 (N): CB 38.969 38.969 38.217 0.752 RESID 11 (N): H 8.901 8.901 8.231 0.670 RESID 12 (D): N 121.980 121.980 121.117 0.863 RESID 12 (D): HA 5.010 5.010 4.519 0.491 RESID 12 (D): CA 55.285 55.285 54.760 0.525 RESID 12 (D): CB 44.965 44.965 40.995 3.970 RESID 12 (D): H 7.045 7.045 7.573 -0.528 RESID 13 (R): N 124.183 124.183 123.464 0.719 RESID 13 (R): HA 4.837 4.837 4.877 -0.040 RESID 13 (R): H 8.214 8.214 7.840 0.374 RESID 14 (P): HA 4.207 4.207 4.359 -0.152 RESID 14 (P): CA 64.848 64.848 63.959 0.889 RESID 14 (P): CB 31.028 31.028 30.283 0.745 RESID 15 (G): N 113.652 113.652 112.980 0.672 RESID 15 (G): CA 45.236 45.236 44.892 0.344 RESID 15 (G): H 8.932 8.932 8.646 0.286 RESID 16 (H): HA 4.639 4.639 4.727 -0.088 RESID 16 (H): CA 55.195 55.195 55.923 -0.728 RESID 16 (H): CB 28.287 28.287 31.188 -2.901 RESID 16 (H): H 8.764 8.764 7.872 0.892 RESID 17 (R): N 123.881 123.881 123.486 0.395 RESID 17 (R): HA 4.728 4.728 4.688 0.040 RESID 17 (R): H 8.632 8.632 8.395 0.237 RESID 18 (T): N 114.176 114.176 110.800 3.376 RESID 18 (T): HA 4.496 4.496 4.395 0.101 RESID 18 (T): CA 62.491 62.491 62.048 0.443 RESID 18 (T): H 9.527 9.527 8.332 1.195 RESID 19 (C): N 122.166 122.166 118.475 3.691 RESID 19 (C): HA 4.719 4.719 4.738 -0.019 RESID 19 (C): CA 55.494 55.494 58.713 -3.219 RESID 19 (C): CB 38.212 38.212 28.823 9.389 RESID 19 (C): H 8.132 8.132 7.604 0.528 RESID 20 (C): N 123.615 123.615 122.021 1.594 RESID 20 (C): HA 4.402 4.402 4.530 -0.128 RESID 20 (C): CA 54.301 54.301 59.334 -5.033 RESID 20 (C): CB 39.679 39.679 29.645 10.034 RESID 20 (C): H 10.015 10.015 8.717 1.298 RESID 21 (I): HA 3.886 3.886 4.034 -0.148 RESID 21 (I): CA 62.705 62.705 63.213 -0.508 RESID 21 (I): CB 37.455 37.455 38.645 -1.190 RESID 21 (I): H 8.097 8.097 8.640 -0.543 RESID 22 (G): N 114.980 114.980 114.901 0.079 RESID 22 (G): CA 44.422 44.422 45.259 -0.837 RESID 22 (G): H 8.717 8.717 8.558 0.159 RESID 23 (L): N 120.903 120.903 118.417 2.486 RESID 23 (L): HA 4.977 4.977 5.050 -0.073 RESID 23 (L): CA 53.254 53.254 53.301 -0.047 RESID 23 (L): CB 44.207 44.207 46.234 -2.027 RESID 23 (L): H 8.066 8.066 7.379 0.687 RESID 24 (Q): N 118.630 118.630 117.471 1.159 RESID 24 (Q): HA 4.532 4.532 4.618 -0.086 RESID 24 (Q): CA 53.746 53.746 54.810 -1.064 RESID 24 (Q): CB 32.443 32.443 33.306 -0.863 RESID 24 (Q): H 9.483 9.483 8.742 0.741 RESID 25 (C): N 125.114 125.114 125.182 -0.068 RESID 25 (C): HA 4.734 4.734 5.297 -0.563 RESID 25 (C): CB 40.398 40.398 26.118 14.280 RESID 25 (C): H 8.865 8.865 8.878 -0.013 RESID 26 (R): N 133.389 133.389 128.040 5.349 RESID 26 (R): HA 4.390 4.390 4.464 -0.074 RESID 26 (R): CA 54.995 54.995 54.433 0.562 RESID 26 (R): CB 32.513 32.513 33.836 -1.323 RESID 26 (R): H 9.517 9.517 9.249 0.268 RESID 27 (Y): N 122.855 122.855 119.030 3.825 RESID 27 (Y): HA 4.155 4.155 4.248 -0.093 RESID 27 (Y): CA 57.920 57.920 58.431 -0.511 RESID 27 (Y): CB 35.450 35.450 35.341 0.109 RESID 27 (Y): H 8.949 8.949 8.500 0.449 RESID 28 (G): N 102.916 102.916 103.412 -0.496 RESID 28 (G): CA 45.970 45.970 45.306 0.664 RESID 28 (G): H 8.327 8.327 8.739 -0.412 RESID 29 (K): N 122.470 122.470 118.195 4.275 RESID 29 (K): HA 5.082 5.082 4.700 0.382 RESID 29 (K): CA 54.715 54.715 54.867 -0.152 RESID 29 (K): CB 37.045 37.045 36.942 0.103 RESID 29 (K): H 7.926 7.926 7.622 0.304 RESID 30 (C): N 119.755 119.755 119.541 0.214 RESID 30 (C): HA 4.845 4.845 5.654 -0.809 RESID 30 (C): CA 54.492 54.492 57.544 -3.053 RESID 30 (C): CB 39.109 39.109 27.756 11.354 RESID 30 (C): H 8.812 8.812 8.270 0.542 RESID 31 (L): N 127.374 127.374 123.202 4.172 RESID 31 (L): HA 4.833 4.833 4.984 -0.151 RESID 31 (L): CB 45.992 45.992 44.308 1.684 RESID 31 (L): H 9.161 9.161 9.160 0.001 RESID 32 (V): N 119.330 119.330 119.991 -0.661 RESID 32 (V): HA 3.922 3.922 4.089 -0.167 RESID 32 (V): CA 64.622 64.622 60.901 3.721 RESID 32 (V): CB 32.244 32.244 31.728 0.516 RESID 32 (V): H 8.105 8.105 8.226 -0.121 N HA C CA CB H RESID 3 (G): -0.830 ----- ----- 2.344 ----- 0.817 RESID 4 (H): 10.209 -0.177 ----- -0.388 -3.107 1.852 RESID 5 (L): 1.963 -0.380 ----- 0.835 -0.925 0.073 RESID 6 (H): 3.535 -1.095 ----- 4.145 -1.636 1.446 RESID 7 (D): ----- 0.014 ----- 1.280 ----- 1.511 RESID 8 (P): ----- 0.422 ----- -0.358 0.425 ----- RESID 9 (C): 1.462 -0.062 ----- -1.902 16.007 -0.269 RESID 10 (P): ----- 0.085 ----- 0.287 -0.235 ----- RESID 11 (N): -1.804 0.185 ----- -0.232 0.752 0.670 RESID 12 (D): 0.863 0.491 ----- 0.525 3.970 -0.528 RESID 13 (R): 0.719 -0.040 ----- ----- ----- 0.374 RESID 14 (P): ----- -0.152 ----- 0.889 0.745 ----- RESID 15 (G): 0.672 ----- ----- 0.344 ----- 0.286 RESID 16 (H): ----- -0.088 ----- -0.728 -2.901 0.892 RESID 17 (R): 0.395 0.040 ----- ----- ----- 0.237 RESID 18 (T): 3.376 0.101 ----- 0.443 ----- 1.195 RESID 19 (C): 3.691 -0.019 ----- -3.219 9.389 0.528 RESID 20 (C): 1.594 -0.128 ----- -5.033 10.034 1.298 RESID 21 (I): ----- -0.148 ----- -0.508 -1.190 -0.543 RESID 22 (G): 0.079 ----- ----- -0.837 ----- 0.159 RESID 23 (L): 2.486 -0.073 ----- -0.047 -2.027 0.687 RESID 24 (Q): 1.159 -0.086 ----- -1.064 -0.863 0.741 RESID 25 (C): -0.068 -0.563 ----- ----- 14.280 -0.013 RESID 26 (R): 5.349 -0.074 ----- 0.562 -1.323 0.268 RESID 27 (Y): 3.825 -0.093 ----- -0.511 0.109 0.449 RESID 28 (G): -0.496 ----- ----- 0.664 ----- -0.412 RESID 29 (K): 4.275 0.382 ----- -0.152 0.103 0.304 RESID 30 (C): 0.214 -0.809 ----- -3.053 11.354 0.542 RESID 31 (L): 4.172 -0.151 ----- ----- 1.684 0.001 RESID 32 (V): -0.661 -0.167 ----- 3.721 0.516 -0.121 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 25 Average Difference: -1.889 +/- 2.543 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 35 Average Difference: 0.026 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.990 ppm Count: 27 Average Difference: 0.212 +/- 2.016 ppm DATA CS_STAT_INFO CB RMS: 6.134 ppm Count: 22 Average Difference: -2.507 +/- 5.730 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 28 Average Difference: -0.477 +/- 0.621 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 115.121 1.968 RESID 2 (C): HA 4.868 4.868 4.890 -0.022 RESID 2 (C): CA 53.969 53.969 57.293 -3.324 RESID 2 (C): H 8.734 8.734 7.754 0.980 RESID 3 (G): N 106.623 106.623 107.420 -0.797 RESID 3 (G): CA 46.423 46.423 44.048 2.375 RESID 3 (G): H 9.036 9.036 8.182 0.854 RESID 4 (H): N 126.621 126.621 116.390 10.231 RESID 4 (H): HA 4.329 4.329 4.500 -0.171 RESID 4 (H): CA 54.417 54.417 54.789 -0.372 RESID 4 (H): CB 28.913 28.913 32.010 -3.097 RESID 4 (H): H 9.430 9.430 7.567 1.863 RESID 5 (L): N 121.401 121.401 119.426 1.975 RESID 5 (L): HA 3.750 3.750 4.122 -0.372 RESID 5 (L): CA 57.547 57.547 56.701 0.846 RESID 5 (L): CB 41.455 41.455 42.374 -0.919 RESID 5 (L): H 8.382 8.382 8.303 0.079 RESID 6 (H): N 116.370 116.370 113.214 3.156 RESID 6 (H): HA 3.952 3.952 5.035 -1.083 RESID 6 (H): CA 58.529 58.529 54.167 4.362 RESID 6 (H): CB 26.798 26.798 28.608 -1.810 RESID 6 (H): H 9.611 9.611 8.053 1.558 RESID 7 (D): HA 4.954 4.954 4.963 -0.009 RESID 7 (D): CA 53.346 53.346 52.126 1.220 RESID 7 (D): H 8.793 8.793 7.448 1.345 RESID 8 (P): HA 4.930 4.930 4.469 0.461 RESID 8 (P): CA 62.382 62.382 62.710 -0.328 RESID 8 (P): CB 33.046 33.046 32.767 0.279 RESID 9 (C): N 116.579 116.579 115.254 1.325 RESID 9 (C): HA 5.206 5.206 5.244 -0.038 RESID 9 (C): CA 54.550 54.550 56.220 -1.670 RESID 9 (C): CB 43.049 43.049 26.698 16.351 RESID 9 (C): H 8.235 8.235 8.314 -0.079 RESID 10 (P): HA 4.398 4.398 4.325 0.073 RESID 10 (P): CA 64.717 64.717 64.556 0.161 RESID 10 (P): CB 31.881 31.881 32.086 -0.204 RESID 11 (N): N 116.436 116.436 118.068 -1.632 RESID 11 (N): HA 4.934 4.934 4.773 0.161 RESID 11 (N): CA 52.383 52.383 52.443 -0.060 RESID 11 (N): CB 38.969 38.969 37.784 1.185 RESID 11 (N): H 8.901 8.901 8.274 0.627 RESID 12 (D): N 121.980 121.980 120.846 1.134 RESID 12 (D): HA 5.010 5.010 4.468 0.542 RESID 12 (D): CA 55.285 55.285 54.842 0.443 RESID 12 (D): CB 44.965 44.965 41.179 3.786 RESID 12 (D): H 7.045 7.045 7.522 -0.477 RESID 13 (R): N 124.183 124.183 123.405 0.778 RESID 13 (R): HA 4.837 4.837 4.872 -0.035 RESID 13 (R): H 8.214 8.214 7.830 0.384 RESID 14 (P): HA 4.207 4.207 4.373 -0.166 RESID 14 (P): CA 64.848 64.848 63.876 0.972 RESID 14 (P): CB 31.028 31.028 30.315 0.713 RESID 15 (G): N 113.652 113.652 113.159 0.493 RESID 15 (G): CA 45.236 45.236 44.968 0.268 RESID 15 (G): H 8.932 8.932 8.758 0.174 RESID 16 (H): HA 4.639 4.639 4.754 -0.115 RESID 16 (H): CA 55.195 55.195 55.983 -0.788 RESID 16 (H): CB 28.287 28.287 30.618 -2.331 RESID 16 (H): H 8.764 8.764 7.855 0.909 RESID 17 (R): N 123.881 123.881 125.167 -1.286 RESID 17 (R): HA 4.728 4.728 4.618 0.110 RESID 17 (R): H 8.632 8.632 8.193 0.439 RESID 18 (T): N 114.176 114.176 111.377 2.799 RESID 18 (T): HA 4.496 4.496 4.302 0.194 RESID 18 (T): CA 62.491 62.491 61.523 0.968 RESID 18 (T): H 9.527 9.527 8.389 1.138 RESID 19 (C): N 122.166 122.166 118.401 3.765 RESID 19 (C): HA 4.719 4.719 4.723 -0.004 RESID 19 (C): CA 55.494 55.494 58.471 -2.977 RESID 19 (C): CB 38.212 38.212 28.884 9.329 RESID 19 (C): H 8.132 8.132 7.550 0.582 RESID 20 (C): N 123.615 123.615 122.062 1.553 RESID 20 (C): HA 4.402 4.402 4.512 -0.110 RESID 20 (C): CA 54.301 54.301 59.313 -5.012 RESID 20 (C): CB 39.679 39.679 29.658 10.021 RESID 20 (C): H 10.015 10.015 8.701 1.314 RESID 21 (I): HA 3.886 3.886 4.023 -0.137 RESID 21 (I): CA 62.705 62.705 63.246 -0.541 RESID 21 (I): CB 37.455 37.455 38.636 -1.181 RESID 21 (I): H 8.097 8.097 8.632 -0.535 RESID 22 (G): N 114.980 114.980 114.898 0.082 RESID 22 (G): CA 44.422 44.422 45.240 -0.818 RESID 22 (G): H 8.717 8.717 8.555 0.162 RESID 23 (L): N 120.903 120.903 118.413 2.490 RESID 23 (L): HA 4.977 4.977 5.038 -0.061 RESID 23 (L): CA 53.254 53.254 53.289 -0.035 RESID 23 (L): CB 44.207 44.207 46.196 -1.989 RESID 23 (L): H 8.066 8.066 7.367 0.699 RESID 24 (Q): N 118.630 118.630 117.576 1.054 RESID 24 (Q): HA 4.532 4.532 4.631 -0.099 RESID 24 (Q): CA 53.746 53.746 54.823 -1.077 RESID 24 (Q): CB 32.443 32.443 33.277 -0.834 RESID 24 (Q): H 9.483 9.483 8.789 0.694 RESID 25 (C): N 125.114 125.114 125.254 -0.140 RESID 25 (C): HA 4.734 4.734 5.282 -0.548 RESID 25 (C): CB 40.398 40.398 26.255 14.143 RESID 25 (C): H 8.865 8.865 8.890 -0.025 RESID 26 (R): N 133.389 133.389 127.969 5.420 RESID 26 (R): HA 4.390 4.390 4.483 -0.093 RESID 26 (R): CA 54.995 54.995 54.605 0.390 RESID 26 (R): CB 32.513 32.513 33.672 -1.159 RESID 26 (R): H 9.517 9.517 9.216 0.301 RESID 27 (Y): N 122.855 122.855 119.019 3.836 RESID 27 (Y): HA 4.155 4.155 4.246 -0.091 RESID 27 (Y): CA 57.920 57.920 58.432 -0.512 RESID 27 (Y): CB 35.450 35.450 35.343 0.107 RESID 27 (Y): H 8.949 8.949 8.497 0.452 RESID 28 (G): N 102.916 102.916 103.353 -0.437 RESID 28 (G): CA 45.970 45.970 45.312 0.658 RESID 28 (G): H 8.327 8.327 8.733 -0.406 RESID 29 (K): N 122.470 122.470 118.186 4.284 RESID 29 (K): HA 5.082 5.082 4.693 0.389 RESID 29 (K): CA 54.715 54.715 54.873 -0.158 RESID 29 (K): CB 37.045 37.045 36.944 0.101 RESID 29 (K): H 7.926 7.926 7.613 0.313 RESID 30 (C): N 119.755 119.755 119.645 0.110 RESID 30 (C): HA 4.845 4.845 5.638 -0.793 RESID 30 (C): CA 54.492 54.492 57.567 -3.075 RESID 30 (C): CB 39.109 39.109 27.686 11.423 RESID 30 (C): H 8.812 8.812 8.261 0.551 RESID 31 (L): N 127.374 127.374 123.149 4.225 RESID 31 (L): HA 4.833 4.833 4.991 -0.158 RESID 31 (L): CB 45.992 45.992 44.483 1.509 RESID 31 (L): H 9.161 9.161 9.158 0.003 RESID 32 (V): N 119.330 119.330 119.958 -0.628 RESID 32 (V): HA 3.922 3.922 3.966 -0.044 RESID 32 (V): CA 64.622 64.622 62.143 2.479 RESID 32 (V): CB 32.244 32.244 32.051 0.193 RESID 32 (V): H 8.105 8.105 8.278 -0.173 N HA C CA CB H RESID 3 (G): -0.797 ----- ----- 2.375 ----- 0.854 RESID 4 (H): 10.231 -0.171 ----- -0.372 -3.097 1.863 RESID 5 (L): 1.975 -0.372 ----- 0.846 -0.919 0.079 RESID 6 (H): 3.156 -1.083 ----- 4.362 -1.810 1.558 RESID 7 (D): ----- -0.009 ----- 1.220 ----- 1.345 RESID 8 (P): ----- 0.461 ----- -0.328 0.279 ----- RESID 9 (C): 1.325 -0.038 ----- -1.670 16.351 -0.079 RESID 10 (P): ----- 0.073 ----- 0.161 -0.204 ----- RESID 11 (N): -1.632 0.161 ----- -0.060 1.185 0.627 RESID 12 (D): 1.134 0.542 ----- 0.443 3.786 -0.477 RESID 13 (R): 0.778 -0.035 ----- ----- ----- 0.384 RESID 14 (P): ----- -0.166 ----- 0.972 0.713 ----- RESID 15 (G): 0.493 ----- ----- 0.268 ----- 0.174 RESID 16 (H): ----- -0.115 ----- -0.788 -2.331 0.909 RESID 17 (R): -1.286 0.110 ----- ----- ----- 0.439 RESID 18 (T): 2.799 0.194 ----- 0.968 ----- 1.138 RESID 19 (C): 3.765 -0.004 ----- -2.977 9.329 0.582 RESID 20 (C): 1.553 -0.110 ----- -5.012 10.021 1.314 RESID 21 (I): ----- -0.137 ----- -0.541 -1.181 -0.535 RESID 22 (G): 0.082 ----- ----- -0.818 ----- 0.162 RESID 23 (L): 2.490 -0.061 ----- -0.035 -1.989 0.699 RESID 24 (Q): 1.054 -0.099 ----- -1.077 -0.834 0.694 RESID 25 (C): -0.140 -0.548 ----- ----- 14.143 -0.025 RESID 26 (R): 5.420 -0.093 ----- 0.390 -1.159 0.301 RESID 27 (Y): 3.836 -0.091 ----- -0.512 0.107 0.452 RESID 28 (G): -0.437 ----- ----- 0.658 ----- -0.406 RESID 29 (K): 4.284 0.389 ----- -0.158 0.101 0.313 RESID 30 (C): 0.110 -0.793 ----- -3.075 11.423 0.551 RESID 31 (L): 4.225 -0.158 ----- ----- 1.509 0.003 RESID 32 (V): -0.628 -0.044 ----- 2.479 0.193 -0.173 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 25 Average Difference: -1.830 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 35 Average Difference: 0.022 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.889 ppm Count: 27 Average Difference: 0.208 +/- 1.913 ppm DATA CS_STAT_INFO CB RMS: 6.144 ppm Count: 22 Average Difference: -2.528 +/- 5.732 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 28 Average Difference: -0.490 +/- 0.610 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.083 1.006 RESID 2 (C): HA 4.868 4.868 4.719 0.149 RESID 2 (C): CA 53.969 53.969 57.820 -3.851 RESID 2 (C): H 8.734 8.734 7.803 0.931 RESID 3 (G): N 106.623 106.623 107.419 -0.796 RESID 3 (G): CA 46.423 46.423 44.041 2.382 RESID 3 (G): H 9.036 9.036 8.179 0.857 RESID 4 (H): N 126.621 126.621 116.392 10.229 RESID 4 (H): HA 4.329 4.329 4.499 -0.170 RESID 4 (H): CA 54.417 54.417 54.792 -0.375 RESID 4 (H): CB 28.913 28.913 32.018 -3.105 RESID 4 (H): H 9.430 9.430 7.568 1.862 RESID 5 (L): N 121.401 121.401 119.428 1.973 RESID 5 (L): HA 3.750 3.750 4.122 -0.372 RESID 5 (L): CA 57.547 57.547 56.702 0.845 RESID 5 (L): CB 41.455 41.455 42.374 -0.919 RESID 5 (L): H 8.382 8.382 8.303 0.079 RESID 6 (H): N 116.370 116.370 113.218 3.152 RESID 6 (H): HA 3.952 3.952 5.036 -1.084 RESID 6 (H): CA 58.529 58.529 54.171 4.358 RESID 6 (H): CB 26.798 26.798 28.608 -1.810 RESID 6 (H): H 9.611 9.611 8.054 1.557 RESID 7 (D): HA 4.954 4.954 4.967 -0.013 RESID 7 (D): CA 53.346 53.346 52.128 1.218 RESID 7 (D): H 8.793 8.793 7.450 1.343 RESID 8 (P): HA 4.930 4.930 4.474 0.456 RESID 8 (P): CA 62.382 62.382 62.717 -0.334 RESID 8 (P): CB 33.046 33.046 32.773 0.273 RESID 9 (C): N 116.579 116.579 115.258 1.321 RESID 9 (C): HA 5.206 5.206 5.261 -0.055 RESID 9 (C): CA 54.550 54.550 56.230 -1.680 RESID 9 (C): CB 43.049 43.049 26.711 16.338 RESID 9 (C): H 8.235 8.235 8.321 -0.086 RESID 10 (P): HA 4.398 4.398 4.316 0.082 RESID 10 (P): CA 64.717 64.717 64.450 0.267 RESID 10 (P): CB 31.881 31.881 32.114 -0.233 RESID 11 (N): N 116.436 116.436 117.603 -1.167 RESID 11 (N): HA 4.934 4.934 4.723 0.211 RESID 11 (N): CA 52.383 52.383 52.670 -0.287 RESID 11 (N): CB 38.969 38.969 38.281 0.688 RESID 11 (N): H 8.901 8.901 8.189 0.712 RESID 12 (D): N 121.980 121.980 121.401 0.579 RESID 12 (D): HA 5.010 5.010 4.497 0.513 RESID 12 (D): CA 55.285 55.285 54.689 0.596 RESID 12 (D): CB 44.965 44.965 40.981 3.984 RESID 12 (D): H 7.045 7.045 7.569 -0.524 RESID 13 (R): N 124.183 124.183 123.438 0.745 RESID 13 (R): HA 4.837 4.837 4.873 -0.036 RESID 13 (R): H 8.214 8.214 7.821 0.393 RESID 14 (P): HA 4.207 4.207 4.385 -0.178 RESID 14 (P): CA 64.848 64.848 64.013 0.835 RESID 14 (P): CB 31.028 31.028 30.305 0.723 RESID 15 (G): N 113.652 113.652 113.123 0.529 RESID 15 (G): CA 45.236 45.236 44.923 0.313 RESID 15 (G): H 8.932 8.932 8.757 0.175 RESID 16 (H): HA 4.639 4.639 4.714 -0.075 RESID 16 (H): CA 55.195 55.195 56.293 -1.098 RESID 16 (H): CB 28.287 28.287 30.616 -2.329 RESID 16 (H): H 8.764 8.764 7.838 0.926 RESID 17 (R): N 123.881 123.881 124.694 -0.813 RESID 17 (R): HA 4.728 4.728 4.624 0.104 RESID 17 (R): H 8.632 8.632 8.284 0.348 RESID 18 (T): N 114.176 114.176 111.128 3.048 RESID 18 (T): HA 4.496 4.496 4.350 0.146 RESID 18 (T): CA 62.491 62.491 61.603 0.888 RESID 18 (T): H 9.527 9.527 8.306 1.221 RESID 19 (C): N 122.166 122.166 118.478 3.688 RESID 19 (C): HA 4.719 4.719 4.721 -0.002 RESID 19 (C): CA 55.494 55.494 58.395 -2.901 RESID 19 (C): CB 38.212 38.212 28.948 9.264 RESID 19 (C): H 8.132 8.132 7.529 0.603 RESID 20 (C): N 123.615 123.615 122.057 1.558 RESID 20 (C): HA 4.402 4.402 4.499 -0.097 RESID 20 (C): CA 54.301 54.301 59.304 -5.003 RESID 20 (C): CB 39.679 39.679 29.660 10.019 RESID 20 (C): H 10.015 10.015 8.696 1.319 RESID 21 (I): HA 3.886 3.886 4.011 -0.125 RESID 21 (I): CA 62.705 62.705 63.243 -0.538 RESID 21 (I): CB 37.455 37.455 38.619 -1.164 RESID 21 (I): H 8.097 8.097 8.621 -0.524 RESID 22 (G): N 114.980 114.980 114.915 0.065 RESID 22 (G): CA 44.422 44.422 45.223 -0.801 RESID 22 (G): H 8.717 8.717 8.547 0.170 RESID 23 (L): N 120.903 120.903 118.364 2.539 RESID 23 (L): HA 4.977 4.977 5.040 -0.063 RESID 23 (L): CA 53.254 53.254 53.257 -0.003 RESID 23 (L): CB 44.207 44.207 46.196 -1.989 RESID 23 (L): H 8.066 8.066 7.371 0.695 RESID 24 (Q): N 118.630 118.630 117.810 0.820 RESID 24 (Q): HA 4.532 4.532 4.617 -0.085 RESID 24 (Q): CA 53.746 53.746 54.864 -1.118 RESID 24 (Q): CB 32.443 32.443 33.418 -0.975 RESID 24 (Q): H 9.483 9.483 8.723 0.760 RESID 25 (C): N 125.114 125.114 125.160 -0.046 RESID 25 (C): HA 4.734 4.734 5.278 -0.544 RESID 25 (C): CB 40.398 40.398 26.079 14.319 RESID 25 (C): H 8.865 8.865 8.860 0.005 RESID 26 (R): N 133.389 133.389 128.078 5.311 RESID 26 (R): HA 4.390 4.390 4.453 -0.063 RESID 26 (R): CA 54.995 54.995 54.392 0.603 RESID 26 (R): CB 32.513 32.513 33.872 -1.359 RESID 26 (R): H 9.517 9.517 9.249 0.268 RESID 27 (Y): N 122.855 122.855 119.029 3.826 RESID 27 (Y): HA 4.155 4.155 4.195 -0.040 RESID 27 (Y): CA 57.920 57.920 58.176 -0.256 RESID 27 (Y): CB 35.450 35.450 35.422 0.028 RESID 27 (Y): H 8.949 8.949 8.828 0.121 RESID 28 (G): N 102.916 102.916 103.496 -0.580 RESID 28 (G): CA 45.970 45.970 45.465 0.506 RESID 28 (G): H 8.327 8.327 8.787 -0.460 RESID 29 (K): N 122.470 122.470 118.176 4.294 RESID 29 (K): HA 5.082 5.082 4.697 0.385 RESID 29 (K): CA 54.715 54.715 54.879 -0.164 RESID 29 (K): CB 37.045 37.045 36.949 0.096 RESID 29 (K): H 7.926 7.926 7.616 0.310 RESID 30 (C): N 119.755 119.755 119.649 0.106 RESID 30 (C): HA 4.845 4.845 5.638 -0.793 RESID 30 (C): CA 54.492 54.492 57.570 -3.078 RESID 30 (C): CB 39.109 39.109 27.690 11.419 RESID 30 (C): H 8.812 8.812 8.263 0.549 RESID 31 (L): N 127.374 127.374 123.140 4.234 RESID 31 (L): HA 4.833 4.833 4.991 -0.158 RESID 31 (L): CB 45.992 45.992 44.485 1.507 RESID 31 (L): H 9.161 9.161 9.158 0.003 RESID 32 (V): N 119.330 119.330 120.100 -0.770 RESID 32 (V): HA 3.922 3.922 3.984 -0.062 RESID 32 (V): CA 64.622 64.622 62.114 2.508 RESID 32 (V): CB 32.244 32.244 32.165 0.079 RESID 32 (V): H 8.105 8.105 8.290 -0.185 N HA C CA CB H RESID 3 (G): -0.796 ----- ----- 2.382 ----- 0.857 RESID 4 (H): 10.229 -0.170 ----- -0.375 -3.105 1.862 RESID 5 (L): 1.973 -0.372 ----- 0.845 -0.919 0.079 RESID 6 (H): 3.152 -1.084 ----- 4.358 -1.810 1.557 RESID 7 (D): ----- -0.013 ----- 1.218 ----- 1.343 RESID 8 (P): ----- 0.456 ----- -0.334 0.273 ----- RESID 9 (C): 1.321 -0.055 ----- -1.680 16.338 -0.086 RESID 10 (P): ----- 0.082 ----- 0.267 -0.233 ----- RESID 11 (N): -1.167 0.211 ----- -0.287 0.688 0.712 RESID 12 (D): 0.579 0.513 ----- 0.596 3.984 -0.524 RESID 13 (R): 0.745 -0.036 ----- ----- ----- 0.393 RESID 14 (P): ----- -0.178 ----- 0.835 0.723 ----- RESID 15 (G): 0.529 ----- ----- 0.313 ----- 0.175 RESID 16 (H): ----- -0.075 ----- -1.098 -2.329 0.926 RESID 17 (R): -0.813 0.104 ----- ----- ----- 0.348 RESID 18 (T): 3.048 0.146 ----- 0.888 ----- 1.221 RESID 19 (C): 3.688 -0.002 ----- -2.901 9.264 0.603 RESID 20 (C): 1.558 -0.097 ----- -5.003 10.019 1.319 RESID 21 (I): ----- -0.125 ----- -0.538 -1.164 -0.524 RESID 22 (G): 0.065 ----- ----- -0.801 ----- 0.170 RESID 23 (L): 2.539 -0.063 ----- -0.003 -1.989 0.695 RESID 24 (Q): 0.820 -0.085 ----- -1.118 -0.975 0.760 RESID 25 (C): -0.046 -0.544 ----- ----- 14.319 0.005 RESID 26 (R): 5.311 -0.063 ----- 0.603 -1.359 0.268 RESID 27 (Y): 3.826 -0.040 ----- -0.256 0.028 0.121 RESID 28 (G): -0.580 ----- ----- 0.506 ----- -0.460 RESID 29 (K): 4.294 0.385 ----- -0.164 0.096 0.310 RESID 30 (C): 0.106 -0.793 ----- -3.078 11.419 0.549 RESID 31 (L): 4.234 -0.158 ----- ----- 1.507 0.003 RESID 32 (V): -0.770 -0.062 ----- 2.508 0.079 -0.185 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 25 Average Difference: -1.794 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 35 Average Difference: 0.016 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 27 Average Difference: 0.229 +/- 1.949 ppm DATA CS_STAT_INFO CB RMS: 6.161 ppm Count: 22 Average Difference: -2.493 +/- 5.767 ppm DATA CS_STAT_INFO HN RMS: 0.778 ppm Count: 28 Average Difference: -0.480 +/- 0.624 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 117.026 0.063 RESID 2 (C): HA 4.868 4.868 4.807 0.061 RESID 2 (C): CA 53.969 53.969 57.544 -3.575 RESID 2 (C): H 8.734 8.734 7.974 0.760 RESID 3 (G): N 106.623 106.623 107.423 -0.800 RESID 3 (G): CA 46.423 46.423 44.041 2.382 RESID 3 (G): H 9.036 9.036 8.183 0.853 RESID 4 (H): N 126.621 126.621 116.396 10.225 RESID 4 (H): HA 4.329 4.329 4.498 -0.169 RESID 4 (H): CA 54.417 54.417 54.797 -0.380 RESID 4 (H): CB 28.913 28.913 32.007 -3.094 RESID 4 (H): H 9.430 9.430 7.568 1.862 RESID 5 (L): N 121.401 121.401 119.426 1.975 RESID 5 (L): HA 3.750 3.750 4.122 -0.372 RESID 5 (L): CA 57.547 57.547 56.702 0.845 RESID 5 (L): CB 41.455 41.455 42.373 -0.918 RESID 5 (L): H 8.382 8.382 8.302 0.080 RESID 6 (H): N 116.370 116.370 113.223 3.147 RESID 6 (H): HA 3.952 3.952 5.035 -1.083 RESID 6 (H): CA 58.529 58.529 54.175 4.354 RESID 6 (H): CB 26.798 26.798 28.606 -1.808 RESID 6 (H): H 9.611 9.611 8.054 1.557 RESID 7 (D): HA 4.954 4.954 4.966 -0.012 RESID 7 (D): CA 53.346 53.346 52.132 1.214 RESID 7 (D): H 8.793 8.793 7.450 1.343 RESID 8 (P): HA 4.930 4.930 4.504 0.426 RESID 8 (P): CA 62.382 62.382 62.740 -0.358 RESID 8 (P): CB 33.046 33.046 32.575 0.471 RESID 9 (C): N 116.579 116.579 115.472 1.107 RESID 9 (C): HA 5.206 5.206 5.269 -0.063 RESID 9 (C): CA 54.550 54.550 56.433 -1.883 RESID 9 (C): CB 43.049 43.049 26.994 16.055 RESID 9 (C): H 8.235 8.235 8.522 -0.287 RESID 10 (P): HA 4.398 4.398 4.327 0.071 RESID 10 (P): CA 64.717 64.717 64.533 0.184 RESID 10 (P): CB 31.881 31.881 32.099 -0.218 RESID 11 (N): N 116.436 116.436 118.141 -1.705 RESID 11 (N): HA 4.934 4.934 4.782 0.152 RESID 11 (N): CA 52.383 52.383 52.588 -0.205 RESID 11 (N): CB 38.969 38.969 37.945 1.024 RESID 11 (N): H 8.901 8.901 8.296 0.605 RESID 12 (D): N 121.980 121.980 120.954 1.026 RESID 12 (D): HA 5.010 5.010 4.496 0.514 RESID 12 (D): CA 55.285 55.285 54.870 0.415 RESID 12 (D): CB 44.965 44.965 41.170 3.795 RESID 12 (D): H 7.045 7.045 7.555 -0.510 RESID 13 (R): N 124.183 124.183 123.451 0.732 RESID 13 (R): HA 4.837 4.837 4.877 -0.040 RESID 13 (R): H 8.214 8.214 7.852 0.362 RESID 14 (P): HA 4.207 4.207 4.373 -0.166 RESID 14 (P): CA 64.848 64.848 63.874 0.974 RESID 14 (P): CB 31.028 31.028 30.311 0.717 RESID 15 (G): N 113.652 113.652 113.160 0.492 RESID 15 (G): CA 45.236 45.236 44.920 0.316 RESID 15 (G): H 8.932 8.932 8.767 0.165 RESID 16 (H): HA 4.639 4.639 4.712 -0.073 RESID 16 (H): CA 55.195 55.195 56.289 -1.094 RESID 16 (H): CB 28.287 28.287 30.598 -2.311 RESID 16 (H): H 8.764 8.764 7.838 0.926 RESID 17 (R): N 123.881 123.881 125.453 -1.572 RESID 17 (R): HA 4.728 4.728 4.638 0.090 RESID 17 (R): H 8.632 8.632 8.167 0.465 RESID 18 (T): N 114.176 114.176 111.877 2.299 RESID 18 (T): HA 4.496 4.496 4.337 0.159 RESID 18 (T): CA 62.491 62.491 61.736 0.755 RESID 18 (T): H 9.527 9.527 8.447 1.080 RESID 19 (C): N 122.166 122.166 118.403 3.763 RESID 19 (C): HA 4.719 4.719 4.702 0.017 RESID 19 (C): CA 55.494 55.494 58.619 -3.125 RESID 19 (C): CB 38.212 38.212 29.297 8.915 RESID 19 (C): H 8.132 8.132 7.586 0.546 RESID 20 (C): N 123.615 123.615 122.027 1.588 RESID 20 (C): HA 4.402 4.402 4.497 -0.095 RESID 20 (C): CA 54.301 54.301 59.358 -5.057 RESID 20 (C): CB 39.679 39.679 29.657 10.022 RESID 20 (C): H 10.015 10.015 8.696 1.319 RESID 21 (I): HA 3.886 3.886 4.012 -0.126 RESID 21 (I): CA 62.705 62.705 63.288 -0.583 RESID 21 (I): CB 37.455 37.455 38.641 -1.186 RESID 21 (I): H 8.097 8.097 8.615 -0.518 RESID 22 (G): N 114.980 114.980 114.895 0.085 RESID 22 (G): CA 44.422 44.422 45.240 -0.818 RESID 22 (G): H 8.717 8.717 8.543 0.174 RESID 23 (L): N 120.903 120.903 118.315 2.588 RESID 23 (L): HA 4.977 4.977 5.044 -0.067 RESID 23 (L): CA 53.254 53.254 53.253 0.001 RESID 23 (L): CB 44.207 44.207 46.257 -2.050 RESID 23 (L): H 8.066 8.066 7.374 0.692 RESID 24 (Q): N 118.630 118.630 117.719 0.911 RESID 24 (Q): HA 4.532 4.532 4.646 -0.114 RESID 24 (Q): CA 53.746 53.746 54.893 -1.147 RESID 24 (Q): CB 32.443 32.443 33.263 -0.820 RESID 24 (Q): H 9.483 9.483 8.838 0.644 RESID 25 (C): N 125.114 125.114 125.258 -0.144 RESID 25 (C): HA 4.734 4.734 5.286 -0.552 RESID 25 (C): CB 40.398 40.398 26.247 14.151 RESID 25 (C): H 8.865 8.865 8.889 -0.024 RESID 26 (R): N 133.389 133.389 127.975 5.414 RESID 26 (R): HA 4.390 4.390 4.485 -0.095 RESID 26 (R): CA 54.995 54.995 54.594 0.401 RESID 26 (R): CB 32.513 32.513 33.679 -1.166 RESID 26 (R): H 9.517 9.517 9.219 0.298 RESID 27 (Y): N 122.855 122.855 118.881 3.974 RESID 27 (Y): HA 4.155 4.155 4.206 -0.051 RESID 27 (Y): CA 57.920 57.920 58.318 -0.398 RESID 27 (Y): CB 35.450 35.450 35.096 0.354 RESID 27 (Y): H 8.949 8.949 8.799 0.150 RESID 28 (G): N 102.916 102.916 103.025 -0.109 RESID 28 (G): CA 45.970 45.970 45.307 0.663 RESID 28 (G): H 8.327 8.327 8.693 -0.366 RESID 29 (K): N 122.470 122.470 118.190 4.280 RESID 29 (K): HA 5.082 5.082 4.697 0.386 RESID 29 (K): CA 54.715 54.715 54.889 -0.174 RESID 29 (K): CB 37.045 37.045 36.947 0.098 RESID 29 (K): H 7.926 7.926 7.616 0.310 RESID 30 (C): N 119.755 119.755 119.639 0.116 RESID 30 (C): HA 4.845 4.845 5.642 -0.797 RESID 30 (C): CA 54.492 54.492 57.561 -3.069 RESID 30 (C): CB 39.109 39.109 27.698 11.411 RESID 30 (C): H 8.812 8.812 8.263 0.549 RESID 31 (L): N 127.374 127.374 123.296 4.078 RESID 31 (L): HA 4.833 4.833 4.982 -0.149 RESID 31 (L): CB 45.992 45.992 44.302 1.690 RESID 31 (L): H 9.161 9.161 9.160 0.001 RESID 32 (V): N 119.330 119.330 119.888 -0.558 RESID 32 (V): HA 3.922 3.922 4.049 -0.127 RESID 32 (V): CA 64.622 64.622 60.995 3.627 RESID 32 (V): CB 32.244 32.244 31.673 0.571 RESID 32 (V): H 8.105 8.105 8.211 -0.106 N HA C CA CB H RESID 3 (G): -0.800 ----- ----- 2.382 ----- 0.853 RESID 4 (H): 10.225 -0.169 ----- -0.380 -3.094 1.862 RESID 5 (L): 1.975 -0.372 ----- 0.845 -0.918 0.080 RESID 6 (H): 3.147 -1.083 ----- 4.354 -1.808 1.557 RESID 7 (D): ----- -0.012 ----- 1.214 ----- 1.343 RESID 8 (P): ----- 0.426 ----- -0.358 0.471 ----- RESID 9 (C): 1.107 -0.063 ----- -1.883 16.055 -0.287 RESID 10 (P): ----- 0.071 ----- 0.184 -0.218 ----- RESID 11 (N): -1.705 0.152 ----- -0.205 1.024 0.605 RESID 12 (D): 1.026 0.514 ----- 0.415 3.795 -0.510 RESID 13 (R): 0.732 -0.040 ----- ----- ----- 0.362 RESID 14 (P): ----- -0.166 ----- 0.974 0.717 ----- RESID 15 (G): 0.492 ----- ----- 0.316 ----- 0.165 RESID 16 (H): ----- -0.073 ----- -1.094 -2.311 0.926 RESID 17 (R): -1.572 0.090 ----- ----- ----- 0.465 RESID 18 (T): 2.299 0.159 ----- 0.755 ----- 1.080 RESID 19 (C): 3.763 0.017 ----- -3.125 8.915 0.546 RESID 20 (C): 1.588 -0.095 ----- -5.057 10.022 1.319 RESID 21 (I): ----- -0.126 ----- -0.583 -1.186 -0.518 RESID 22 (G): 0.085 ----- ----- -0.818 ----- 0.174 RESID 23 (L): 2.588 -0.067 ----- 0.001 -2.050 0.692 RESID 24 (Q): 0.911 -0.114 ----- -1.147 -0.820 0.644 RESID 25 (C): -0.144 -0.552 ----- ----- 14.151 -0.024 RESID 26 (R): 5.414 -0.095 ----- 0.401 -1.166 0.298 RESID 27 (Y): 3.974 -0.051 ----- -0.398 0.354 0.150 RESID 28 (G): -0.109 ----- ----- 0.663 ----- -0.366 RESID 29 (K): 4.280 0.386 ----- -0.174 0.098 0.310 RESID 30 (C): 0.116 -0.797 ----- -3.069 11.411 0.549 RESID 31 (L): 4.078 -0.149 ----- ----- 1.690 0.001 RESID 32 (V): -0.558 -0.127 ----- 3.627 0.571 -0.106 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 25 Average Difference: -1.719 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 35 Average Difference: 0.028 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.995 ppm Count: 27 Average Difference: 0.212 +/- 2.022 ppm DATA CS_STAT_INFO CB RMS: 6.084 ppm Count: 22 Average Difference: -2.532 +/- 5.662 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 28 Average Difference: -0.462 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.365 0.724 RESID 2 (C): HA 4.868 4.868 4.766 0.102 RESID 2 (C): CA 53.969 53.969 57.737 -3.768 RESID 2 (C): H 8.734 8.734 8.450 0.284 RESID 3 (G): N 106.623 106.623 107.436 -0.813 RESID 3 (G): CA 46.423 46.423 44.028 2.396 RESID 3 (G): H 9.036 9.036 8.157 0.879 RESID 4 (H): N 126.621 126.621 116.400 10.221 RESID 4 (H): HA 4.329 4.329 4.496 -0.167 RESID 4 (H): CA 54.417 54.417 54.794 -0.376 RESID 4 (H): CB 28.913 28.913 32.009 -3.096 RESID 4 (H): H 9.430 9.430 7.562 1.868 RESID 5 (L): N 121.401 121.401 119.427 1.974 RESID 5 (L): HA 3.750 3.750 4.121 -0.371 RESID 5 (L): CA 57.547 57.547 56.703 0.844 RESID 5 (L): CB 41.455 41.455 42.373 -0.918 RESID 5 (L): H 8.382 8.382 8.301 0.081 RESID 6 (H): N 116.370 116.370 113.225 3.145 RESID 6 (H): HA 3.952 3.952 5.029 -1.077 RESID 6 (H): CA 58.529 58.529 54.186 4.343 RESID 6 (H): CB 26.798 26.798 28.601 -1.803 RESID 6 (H): H 9.611 9.611 8.055 1.556 RESID 7 (D): HA 4.954 4.954 4.965 -0.011 RESID 7 (D): CA 53.346 53.346 52.127 1.219 RESID 7 (D): H 8.793 8.793 7.449 1.344 RESID 8 (P): HA 4.930 4.930 4.503 0.427 RESID 8 (P): CA 62.382 62.382 62.711 -0.329 RESID 8 (P): CB 33.046 33.046 32.642 0.404 RESID 9 (C): N 116.579 116.579 115.026 1.553 RESID 9 (C): HA 5.206 5.206 5.223 -0.017 RESID 9 (C): CA 54.550 54.550 56.379 -1.829 RESID 9 (C): CB 43.049 43.049 27.035 16.014 RESID 9 (C): H 8.235 8.235 8.429 -0.194 RESID 10 (P): HA 4.398 4.398 4.319 0.079 RESID 10 (P): CA 64.717 64.717 64.486 0.231 RESID 10 (P): CB 31.881 31.881 32.104 -0.223 RESID 11 (N): N 116.436 116.436 117.359 -0.923 RESID 11 (N): HA 4.934 4.934 4.723 0.211 RESID 11 (N): CA 52.383 52.383 52.675 -0.292 RESID 11 (N): CB 38.969 38.969 38.095 0.874 RESID 11 (N): H 8.901 8.901 8.210 0.691 RESID 12 (D): N 121.980 121.980 121.344 0.636 RESID 12 (D): HA 5.010 5.010 4.466 0.544 RESID 12 (D): CA 55.285 55.285 54.718 0.567 RESID 12 (D): CB 44.965 44.965 40.967 3.998 RESID 12 (D): H 7.045 7.045 7.584 -0.539 RESID 13 (R): N 124.183 124.183 123.565 0.618 RESID 13 (R): HA 4.837 4.837 4.854 -0.017 RESID 13 (R): H 8.214 8.214 7.780 0.434 RESID 14 (P): HA 4.207 4.207 4.371 -0.164 RESID 14 (P): CA 64.848 64.848 63.849 0.999 RESID 14 (P): CB 31.028 31.028 30.339 0.689 RESID 15 (G): N 113.652 113.652 113.107 0.545 RESID 15 (G): CA 45.236 45.236 44.943 0.293 RESID 15 (G): H 8.932 8.932 8.750 0.182 RESID 16 (H): HA 4.639 4.639 4.729 -0.090 RESID 16 (H): CA 55.195 55.195 56.184 -0.989 RESID 16 (H): CB 28.287 28.287 30.564 -2.277 RESID 16 (H): H 8.764 8.764 7.845 0.919 RESID 17 (R): N 123.881 123.881 125.297 -1.416 RESID 17 (R): HA 4.728 4.728 4.630 0.098 RESID 17 (R): H 8.632 8.632 8.148 0.484 RESID 18 (T): N 114.176 114.176 111.333 2.843 RESID 18 (T): HA 4.496 4.496 4.311 0.185 RESID 18 (T): CA 62.491 62.491 61.539 0.952 RESID 18 (T): H 9.527 9.527 8.405 1.122 RESID 19 (C): N 122.166 122.166 118.396 3.770 RESID 19 (C): HA 4.719 4.719 4.723 -0.004 RESID 19 (C): CA 55.494 55.494 58.439 -2.945 RESID 19 (C): CB 38.212 38.212 28.910 9.302 RESID 19 (C): H 8.132 8.132 7.523 0.609 RESID 20 (C): N 123.615 123.615 122.019 1.596 RESID 20 (C): HA 4.402 4.402 4.498 -0.096 RESID 20 (C): CA 54.301 54.301 59.330 -5.029 RESID 20 (C): CB 39.679 39.679 29.618 10.061 RESID 20 (C): H 10.015 10.015 8.693 1.322 RESID 21 (I): HA 3.886 3.886 4.024 -0.138 RESID 21 (I): CA 62.705 62.705 63.211 -0.506 RESID 21 (I): CB 37.455 37.455 38.646 -1.191 RESID 21 (I): H 8.097 8.097 8.623 -0.526 RESID 22 (G): N 114.980 114.980 114.867 0.113 RESID 22 (G): CA 44.422 44.422 45.261 -0.839 RESID 22 (G): H 8.717 8.717 8.551 0.166 RESID 23 (L): N 120.903 120.903 118.238 2.665 RESID 23 (L): HA 4.977 4.977 5.059 -0.082 RESID 23 (L): CA 53.254 53.254 53.211 0.043 RESID 23 (L): CB 44.207 44.207 46.270 -2.063 RESID 23 (L): H 8.066 8.066 7.403 0.663 RESID 24 (Q): N 118.630 118.630 117.774 0.856 RESID 24 (Q): HA 4.532 4.532 4.634 -0.102 RESID 24 (Q): CA 53.746 53.746 54.916 -1.170 RESID 24 (Q): CB 32.443 32.443 33.244 -0.801 RESID 24 (Q): H 9.483 9.483 8.884 0.599 RESID 25 (C): N 125.114 125.114 125.249 -0.135 RESID 25 (C): HA 4.734 4.734 5.286 -0.552 RESID 25 (C): CB 40.398 40.398 26.316 14.082 RESID 25 (C): H 8.865 8.865 8.887 -0.022 RESID 26 (R): N 133.389 133.389 127.387 6.002 RESID 26 (R): HA 4.390 4.390 4.417 -0.027 RESID 26 (R): CA 54.995 54.995 54.288 0.707 RESID 26 (R): CB 32.513 32.513 33.339 -0.826 RESID 26 (R): H 9.517 9.517 9.223 0.294 RESID 27 (Y): N 122.855 122.855 118.926 3.929 RESID 27 (Y): HA 4.155 4.155 4.209 -0.054 RESID 27 (Y): CA 57.920 57.920 58.352 -0.433 RESID 27 (Y): CB 35.450 35.450 35.060 0.390 RESID 27 (Y): H 8.949 8.949 8.791 0.158 RESID 28 (G): N 102.916 102.916 102.947 -0.031 RESID 28 (G): CA 45.970 45.970 45.274 0.696 RESID 28 (G): H 8.327 8.327 8.685 -0.358 RESID 29 (K): N 122.470 122.470 118.187 4.283 RESID 29 (K): HA 5.082 5.082 4.695 0.387 RESID 29 (K): CA 54.715 54.715 54.891 -0.176 RESID 29 (K): CB 37.045 37.045 36.945 0.100 RESID 29 (K): H 7.926 7.926 7.615 0.311 RESID 30 (C): N 119.755 119.755 119.606 0.149 RESID 30 (C): HA 4.845 4.845 5.642 -0.797 RESID 30 (C): CA 54.492 54.492 57.552 -3.060 RESID 30 (C): CB 39.109 39.109 27.722 11.387 RESID 30 (C): H 8.812 8.812 8.260 0.552 RESID 31 (L): N 127.374 127.374 123.508 3.866 RESID 31 (L): HA 4.833 4.833 5.011 -0.178 RESID 31 (L): CB 45.992 45.992 44.516 1.476 RESID 31 (L): H 9.161 9.161 9.130 0.031 RESID 32 (V): N 119.330 119.330 119.548 -0.218 RESID 32 (V): HA 3.922 3.922 4.010 -0.088 RESID 32 (V): CA 64.622 64.622 61.951 2.671 RESID 32 (V): CB 32.244 32.244 32.321 -0.077 RESID 32 (V): H 8.105 8.105 8.236 -0.131 N HA C CA CB H RESID 3 (G): -0.813 ----- ----- 2.396 ----- 0.879 RESID 4 (H): 10.221 -0.167 ----- -0.376 -3.096 1.868 RESID 5 (L): 1.974 -0.371 ----- 0.844 -0.918 0.081 RESID 6 (H): 3.145 -1.077 ----- 4.343 -1.803 1.556 RESID 7 (D): ----- -0.011 ----- 1.219 ----- 1.344 RESID 8 (P): ----- 0.427 ----- -0.329 0.404 ----- RESID 9 (C): 1.553 -0.017 ----- -1.829 16.014 -0.194 RESID 10 (P): ----- 0.079 ----- 0.231 -0.223 ----- RESID 11 (N): -0.923 0.211 ----- -0.292 0.874 0.691 RESID 12 (D): 0.636 0.544 ----- 0.567 3.998 -0.539 RESID 13 (R): 0.618 -0.017 ----- ----- ----- 0.434 RESID 14 (P): ----- -0.164 ----- 0.999 0.689 ----- RESID 15 (G): 0.545 ----- ----- 0.293 ----- 0.182 RESID 16 (H): ----- -0.090 ----- -0.989 -2.277 0.919 RESID 17 (R): -1.416 0.098 ----- ----- ----- 0.484 RESID 18 (T): 2.843 0.185 ----- 0.952 ----- 1.122 RESID 19 (C): 3.770 -0.004 ----- -2.945 9.302 0.609 RESID 20 (C): 1.596 -0.096 ----- -5.029 10.061 1.322 RESID 21 (I): ----- -0.138 ----- -0.506 -1.191 -0.526 RESID 22 (G): 0.113 ----- ----- -0.839 ----- 0.166 RESID 23 (L): 2.665 -0.082 ----- 0.043 -2.063 0.663 RESID 24 (Q): 0.856 -0.102 ----- -1.170 -0.801 0.599 RESID 25 (C): -0.135 -0.552 ----- ----- 14.082 -0.022 RESID 26 (R): 6.002 -0.027 ----- 0.707 -0.826 0.294 RESID 27 (Y): 3.929 -0.054 ----- -0.433 0.390 0.158 RESID 28 (G): -0.031 ----- ----- 0.696 ----- -0.358 RESID 29 (K): 4.283 0.387 ----- -0.176 0.100 0.311 RESID 30 (C): 0.149 -0.797 ----- -3.060 11.387 0.552 RESID 31 (L): 3.866 -0.178 ----- ----- 1.476 0.031 RESID 32 (V): -0.218 -0.088 ----- 2.671 -0.077 -0.131 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 25 Average Difference: -1.838 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 35 Average Difference: 0.019 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.944 ppm Count: 27 Average Difference: 0.214 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 6.097 ppm Count: 22 Average Difference: -2.523 +/- 5.681 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 28 Average Difference: -0.456 +/- 0.608 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.198 0.891 RESID 2 (C): HA 4.868 4.868 4.767 0.101 RESID 2 (C): CA 53.969 53.969 57.912 -3.943 RESID 2 (C): H 8.734 8.734 7.841 0.893 RESID 3 (G): N 106.623 106.623 107.462 -0.839 RESID 3 (G): CA 46.423 46.423 44.086 2.337 RESID 3 (G): H 9.036 9.036 8.216 0.820 RESID 4 (H): N 126.621 126.621 116.397 10.224 RESID 4 (H): HA 4.329 4.329 4.509 -0.180 RESID 4 (H): CA 54.417 54.417 54.801 -0.384 RESID 4 (H): CB 28.913 28.913 32.021 -3.108 RESID 4 (H): H 9.430 9.430 7.579 1.851 RESID 5 (L): N 121.401 121.401 119.434 1.967 RESID 5 (L): HA 3.750 3.750 4.130 -0.380 RESID 5 (L): CA 57.547 57.547 56.708 0.839 RESID 5 (L): CB 41.455 41.455 42.379 -0.924 RESID 5 (L): H 8.382 8.382 8.311 0.071 RESID 6 (H): N 116.370 116.370 113.212 3.158 RESID 6 (H): HA 3.952 3.952 5.040 -1.088 RESID 6 (H): CA 58.529 58.529 54.173 4.356 RESID 6 (H): CB 26.798 26.798 28.615 -1.817 RESID 6 (H): H 9.611 9.611 8.058 1.553 RESID 7 (D): HA 4.954 4.954 4.971 -0.017 RESID 7 (D): CA 53.346 53.346 52.137 1.209 RESID 7 (D): H 8.793 8.793 7.458 1.335 RESID 8 (P): HA 4.930 4.930 4.510 0.420 RESID 8 (P): CA 62.382 62.382 62.738 -0.356 RESID 8 (P): CB 33.046 33.046 32.610 0.436 RESID 9 (C): N 116.579 116.579 115.308 1.271 RESID 9 (C): HA 5.206 5.206 5.268 -0.062 RESID 9 (C): CA 54.550 54.550 56.406 -1.856 RESID 9 (C): CB 43.049 43.049 27.038 16.011 RESID 9 (C): H 8.235 8.235 8.491 -0.256 RESID 10 (P): HA 4.398 4.398 4.320 0.078 RESID 10 (P): CA 64.717 64.717 64.479 0.238 RESID 10 (P): CB 31.881 31.881 32.105 -0.224 RESID 11 (N): N 116.436 116.436 117.649 -1.213 RESID 11 (N): HA 4.934 4.934 4.731 0.203 RESID 11 (N): CA 52.383 52.383 52.732 -0.349 RESID 11 (N): CB 38.969 38.969 38.161 0.808 RESID 11 (N): H 8.901 8.901 8.221 0.680 RESID 12 (D): N 121.980 121.980 121.235 0.745 RESID 12 (D): HA 5.010 5.010 4.487 0.523 RESID 12 (D): CA 55.285 55.285 54.845 0.440 RESID 12 (D): CB 44.965 44.965 41.225 3.740 RESID 12 (D): H 7.045 7.045 7.569 -0.524 RESID 13 (R): N 124.183 124.183 123.468 0.715 RESID 13 (R): HA 4.837 4.837 4.878 -0.041 RESID 13 (R): H 8.214 8.214 7.862 0.352 RESID 14 (P): HA 4.207 4.207 4.354 -0.147 RESID 14 (P): CA 64.848 64.848 63.859 0.989 RESID 14 (P): CB 31.028 31.028 30.303 0.725 RESID 15 (G): N 113.652 113.652 112.948 0.704 RESID 15 (G): CA 45.236 45.236 44.899 0.337 RESID 15 (G): H 8.932 8.932 8.646 0.286 RESID 16 (H): HA 4.639 4.639 4.723 -0.084 RESID 16 (H): CA 55.195 55.195 55.969 -0.775 RESID 16 (H): CB 28.287 28.287 31.184 -2.897 RESID 16 (H): H 8.764 8.764 7.880 0.884 RESID 17 (R): N 123.881 123.881 123.709 0.172 RESID 17 (R): HA 4.728 4.728 4.696 0.032 RESID 17 (R): H 8.632 8.632 8.219 0.413 RESID 18 (T): N 114.176 114.176 110.879 3.297 RESID 18 (T): HA 4.496 4.496 4.407 0.089 RESID 18 (T): CA 62.491 62.491 62.040 0.451 RESID 18 (T): H 9.527 9.527 8.450 1.077 RESID 19 (C): N 122.166 122.166 118.408 3.758 RESID 19 (C): HA 4.719 4.719 4.743 -0.024 RESID 19 (C): CA 55.494 55.494 58.722 -3.228 RESID 19 (C): CB 38.212 38.212 28.823 9.389 RESID 19 (C): H 8.132 8.132 7.607 0.525 RESID 20 (C): N 123.615 123.615 122.034 1.581 RESID 20 (C): HA 4.402 4.402 4.535 -0.133 RESID 20 (C): CA 54.301 54.301 59.202 -4.901 RESID 20 (C): CB 39.679 39.679 29.654 10.025 RESID 20 (C): H 10.015 10.015 8.715 1.300 RESID 21 (I): HA 3.886 3.886 4.030 -0.144 RESID 21 (I): CA 62.705 62.705 63.147 -0.442 RESID 21 (I): CB 37.455 37.455 38.632 -1.177 RESID 21 (I): H 8.097 8.097 8.648 -0.551 RESID 22 (G): N 114.980 114.980 114.820 0.160 RESID 22 (G): CA 44.422 44.422 45.280 -0.858 RESID 22 (G): H 8.717 8.717 8.560 0.157 RESID 23 (L): N 120.903 120.903 118.443 2.460 RESID 23 (L): HA 4.977 4.977 5.045 -0.068 RESID 23 (L): CA 53.254 53.254 53.323 -0.069 RESID 23 (L): CB 44.207 44.207 46.240 -2.033 RESID 23 (L): H 8.066 8.066 7.368 0.698 RESID 24 (Q): N 118.630 118.630 117.741 0.889 RESID 24 (Q): HA 4.532 4.532 4.629 -0.097 RESID 24 (Q): CA 53.746 53.746 54.768 -1.022 RESID 24 (Q): CB 32.443 32.443 33.346 -0.903 RESID 24 (Q): H 9.483 9.483 8.804 0.679 RESID 25 (C): N 125.114 125.114 125.225 -0.111 RESID 25 (C): HA 4.734 4.734 5.263 -0.529 RESID 25 (C): CB 40.398 40.398 26.024 14.374 RESID 25 (C): H 8.865 8.865 8.893 -0.028 RESID 26 (R): N 133.389 133.389 127.962 5.427 RESID 26 (R): HA 4.390 4.390 4.505 -0.115 RESID 26 (R): CA 54.995 54.995 54.359 0.636 RESID 26 (R): CB 32.513 32.513 33.252 -0.739 RESID 26 (R): H 9.517 9.517 9.199 0.318 RESID 27 (Y): N 122.855 122.855 119.028 3.827 RESID 27 (Y): HA 4.155 4.155 4.249 -0.094 RESID 27 (Y): CA 57.920 57.920 58.435 -0.515 RESID 27 (Y): CB 35.450 35.450 35.346 0.104 RESID 27 (Y): H 8.949 8.949 8.500 0.449 RESID 28 (G): N 102.916 102.916 103.346 -0.430 RESID 28 (G): CA 45.970 45.970 45.319 0.651 RESID 28 (G): H 8.327 8.327 8.738 -0.411 RESID 29 (K): N 122.470 122.470 118.191 4.279 RESID 29 (K): HA 5.082 5.082 4.701 0.381 RESID 29 (K): CA 54.715 54.715 54.890 -0.175 RESID 29 (K): CB 37.045 37.045 36.954 0.091 RESID 29 (K): H 7.926 7.926 7.619 0.307 RESID 30 (C): N 119.755 119.755 119.678 0.077 RESID 30 (C): HA 4.845 4.845 5.648 -0.803 RESID 30 (C): CA 54.492 54.492 57.578 -3.086 RESID 30 (C): CB 39.109 39.109 27.690 11.419 RESID 30 (C): H 8.812 8.812 8.270 0.542 RESID 31 (L): N 127.374 127.374 123.618 3.756 RESID 31 (L): HA 4.833 4.833 5.017 -0.184 RESID 31 (L): CB 45.992 45.992 44.524 1.468 RESID 31 (L): H 9.161 9.161 9.143 0.018 RESID 32 (V): N 119.330 119.330 119.536 -0.206 RESID 32 (V): HA 3.922 3.922 4.006 -0.084 RESID 32 (V): CA 64.622 64.622 61.974 2.648 RESID 32 (V): CB 32.244 32.244 32.289 -0.045 RESID 32 (V): H 8.105 8.105 8.235 -0.130 N HA C CA CB H RESID 3 (G): -0.839 ----- ----- 2.337 ----- 0.820 RESID 4 (H): 10.224 -0.180 ----- -0.384 -3.108 1.851 RESID 5 (L): 1.967 -0.380 ----- 0.839 -0.924 0.071 RESID 6 (H): 3.158 -1.088 ----- 4.356 -1.817 1.553 RESID 7 (D): ----- -0.017 ----- 1.209 ----- 1.335 RESID 8 (P): ----- 0.420 ----- -0.356 0.436 ----- RESID 9 (C): 1.271 -0.062 ----- -1.856 16.011 -0.256 RESID 10 (P): ----- 0.078 ----- 0.238 -0.224 ----- RESID 11 (N): -1.213 0.203 ----- -0.349 0.808 0.680 RESID 12 (D): 0.745 0.523 ----- 0.440 3.740 -0.524 RESID 13 (R): 0.715 -0.041 ----- ----- ----- 0.352 RESID 14 (P): ----- -0.147 ----- 0.989 0.725 ----- RESID 15 (G): 0.704 ----- ----- 0.337 ----- 0.286 RESID 16 (H): ----- -0.084 ----- -0.775 -2.897 0.884 RESID 17 (R): 0.172 0.032 ----- ----- ----- 0.413 RESID 18 (T): 3.297 0.089 ----- 0.451 ----- 1.077 RESID 19 (C): 3.758 -0.024 ----- -3.228 9.389 0.525 RESID 20 (C): 1.581 -0.133 ----- -4.901 10.025 1.300 RESID 21 (I): ----- -0.144 ----- -0.442 -1.177 -0.551 RESID 22 (G): 0.160 ----- ----- -0.858 ----- 0.157 RESID 23 (L): 2.460 -0.068 ----- -0.069 -2.033 0.698 RESID 24 (Q): 0.889 -0.097 ----- -1.022 -0.903 0.679 RESID 25 (C): -0.111 -0.529 ----- ----- 14.374 -0.028 RESID 26 (R): 5.427 -0.115 ----- 0.636 -0.739 0.318 RESID 27 (Y): 3.827 -0.094 ----- -0.515 0.104 0.449 RESID 28 (G): -0.430 ----- ----- 0.651 ----- -0.411 RESID 29 (K): 4.279 0.381 ----- -0.175 0.091 0.307 RESID 30 (C): 0.077 -0.803 ----- -3.086 11.419 0.542 RESID 31 (L): 3.756 -0.184 ----- ----- 1.468 0.018 RESID 32 (V): -0.206 -0.084 ----- 2.648 -0.045 -0.130 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 25 Average Difference: -1.862 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 35 Average Difference: 0.025 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 27 Average Difference: 0.253 +/- 1.966 ppm DATA CS_STAT_INFO CB RMS: 6.137 ppm Count: 22 Average Difference: -2.487 +/- 5.743 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 28 Average Difference: -0.475 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.552 0.537 RESID 2 (C): HA 4.868 4.868 4.821 0.047 RESID 2 (C): CA 53.969 53.969 57.889 -3.920 RESID 2 (C): H 8.734 8.734 8.384 0.350 RESID 3 (G): N 106.623 106.623 107.462 -0.839 RESID 3 (G): CA 46.423 46.423 44.087 2.336 RESID 3 (G): H 9.036 9.036 8.218 0.818 RESID 4 (H): N 126.621 126.621 116.389 10.232 RESID 4 (H): HA 4.329 4.329 4.509 -0.180 RESID 4 (H): CA 54.417 54.417 54.794 -0.377 RESID 4 (H): CB 28.913 28.913 32.031 -3.118 RESID 4 (H): H 9.430 9.430 7.585 1.845 RESID 5 (L): N 121.401 121.401 119.431 1.970 RESID 5 (L): HA 3.750 3.750 4.130 -0.380 RESID 5 (L): CA 57.547 57.547 56.706 0.841 RESID 5 (L): CB 41.455 41.455 42.385 -0.929 RESID 5 (L): H 8.382 8.382 8.309 0.073 RESID 6 (H): N 116.370 116.370 112.634 3.736 RESID 6 (H): HA 3.952 3.952 5.007 -1.055 RESID 6 (H): CA 58.529 58.529 54.650 3.879 RESID 6 (H): CB 26.798 26.798 28.323 -1.525 RESID 6 (H): H 9.611 9.611 8.186 1.425 RESID 7 (D): HA 4.954 4.954 4.932 0.022 RESID 7 (D): CA 53.346 53.346 52.055 1.291 RESID 7 (D): H 8.793 8.793 7.260 1.533 RESID 8 (P): HA 4.930 4.930 4.508 0.422 RESID 8 (P): CA 62.382 62.382 62.719 -0.337 RESID 8 (P): CB 33.046 33.046 32.663 0.383 RESID 9 (C): N 116.579 116.579 114.836 1.743 RESID 9 (C): HA 5.206 5.206 5.232 -0.026 RESID 9 (C): CA 54.550 54.550 56.418 -1.868 RESID 9 (C): CB 43.049 43.049 27.067 15.982 RESID 9 (C): H 8.235 8.235 8.437 -0.202 RESID 10 (P): HA 4.398 4.398 4.324 0.074 RESID 10 (P): CA 64.717 64.717 64.516 0.202 RESID 10 (P): CB 31.881 31.881 32.099 -0.218 RESID 11 (N): N 116.436 116.436 117.623 -1.187 RESID 11 (N): HA 4.934 4.934 4.733 0.201 RESID 11 (N): CA 52.383 52.383 52.705 -0.322 RESID 11 (N): CB 38.969 38.969 38.091 0.878 RESID 11 (N): H 8.901 8.901 8.224 0.677 RESID 12 (D): N 121.980 121.980 121.268 0.712 RESID 12 (D): HA 5.010 5.010 4.492 0.518 RESID 12 (D): CA 55.285 55.285 54.810 0.475 RESID 12 (D): CB 44.965 44.965 41.189 3.776 RESID 12 (D): H 7.045 7.045 7.562 -0.517 RESID 13 (R): N 124.183 124.183 123.454 0.729 RESID 13 (R): HA 4.837 4.837 4.878 -0.041 RESID 13 (R): H 8.214 8.214 7.853 0.361 RESID 14 (P): HA 4.207 4.207 4.364 -0.157 RESID 14 (P): CA 64.848 64.848 63.902 0.946 RESID 14 (P): CB 31.028 31.028 30.311 0.717 RESID 15 (G): N 113.652 113.652 112.899 0.753 RESID 15 (G): CA 45.236 45.236 44.947 0.289 RESID 15 (G): H 8.932 8.932 8.659 0.273 RESID 16 (H): HA 4.639 4.639 4.708 -0.069 RESID 16 (H): CA 55.195 55.195 56.060 -0.865 RESID 16 (H): CB 28.287 28.287 31.352 -3.065 RESID 16 (H): H 8.764 8.764 7.895 0.869 RESID 17 (R): N 123.881 123.881 124.489 -0.608 RESID 17 (R): HA 4.728 4.728 4.655 0.073 RESID 17 (R): H 8.632 8.632 8.274 0.358 RESID 18 (T): N 114.176 114.176 111.950 2.226 RESID 18 (T): HA 4.496 4.496 4.422 0.074 RESID 18 (T): CA 62.491 62.491 61.759 0.732 RESID 18 (T): H 9.527 9.527 8.479 1.048 RESID 19 (C): N 122.166 122.166 118.432 3.734 RESID 19 (C): HA 4.719 4.719 4.729 -0.010 RESID 19 (C): CA 55.494 55.494 58.662 -3.168 RESID 19 (C): CB 38.212 38.212 29.306 8.906 RESID 19 (C): H 8.132 8.132 7.661 0.471 RESID 20 (C): N 123.615 123.615 122.043 1.572 RESID 20 (C): HA 4.402 4.402 4.524 -0.122 RESID 20 (C): CA 54.301 54.301 59.274 -4.973 RESID 20 (C): CB 39.679 39.679 29.628 10.051 RESID 20 (C): H 10.015 10.015 8.714 1.301 RESID 21 (I): HA 3.886 3.886 4.030 -0.144 RESID 21 (I): CA 62.705 62.705 63.159 -0.454 RESID 21 (I): CB 37.455 37.455 38.656 -1.201 RESID 21 (I): H 8.097 8.097 8.635 -0.538 RESID 22 (G): N 114.980 114.980 114.792 0.188 RESID 22 (G): CA 44.422 44.422 45.295 -0.873 RESID 22 (G): H 8.717 8.717 8.555 0.162 RESID 23 (L): N 120.903 120.903 118.260 2.643 RESID 23 (L): HA 4.977 4.977 5.062 -0.085 RESID 23 (L): CA 53.254 53.254 53.250 0.004 RESID 23 (L): CB 44.207 44.207 46.284 -2.077 RESID 23 (L): H 8.066 8.066 7.390 0.676 RESID 24 (Q): N 118.630 118.630 117.689 0.941 RESID 24 (Q): HA 4.532 4.532 4.650 -0.118 RESID 24 (Q): CA 53.746 53.746 54.884 -1.138 RESID 24 (Q): CB 32.443 32.443 33.266 -0.823 RESID 24 (Q): H 9.483 9.483 8.855 0.628 RESID 25 (C): N 125.114 125.114 125.218 -0.104 RESID 25 (C): HA 4.734 4.734 5.302 -0.568 RESID 25 (C): CB 40.398 40.398 26.208 14.190 RESID 25 (C): H 8.865 8.865 8.891 -0.026 RESID 26 (R): N 133.389 133.389 127.980 5.409 RESID 26 (R): HA 4.390 4.390 4.482 -0.092 RESID 26 (R): CA 54.995 54.995 54.550 0.445 RESID 26 (R): CB 32.513 32.513 33.741 -1.228 RESID 26 (R): H 9.517 9.517 9.236 0.281 RESID 27 (Y): N 122.855 122.855 119.051 3.804 RESID 27 (Y): HA 4.155 4.155 4.249 -0.094 RESID 27 (Y): CA 57.920 57.920 58.434 -0.513 RESID 27 (Y): CB 35.450 35.450 35.344 0.106 RESID 27 (Y): H 8.949 8.949 8.500 0.449 RESID 28 (G): N 102.916 102.916 103.377 -0.461 RESID 28 (G): CA 45.970 45.970 45.310 0.660 RESID 28 (G): H 8.327 8.327 8.737 -0.410 RESID 29 (K): N 122.470 122.470 118.195 4.275 RESID 29 (K): HA 5.082 5.082 4.701 0.381 RESID 29 (K): CA 54.715 54.715 54.901 -0.186 RESID 29 (K): CB 37.045 37.045 36.944 0.101 RESID 29 (K): H 7.926 7.926 7.617 0.309 RESID 30 (C): N 119.755 119.755 119.567 0.188 RESID 30 (C): HA 4.845 4.845 5.658 -0.813 RESID 30 (C): CA 54.492 54.492 57.541 -3.049 RESID 30 (C): CB 39.109 39.109 27.747 11.362 RESID 30 (C): H 8.812 8.812 8.266 0.546 RESID 31 (L): N 127.374 127.374 123.210 4.164 RESID 31 (L): HA 4.833 4.833 4.984 -0.151 RESID 31 (L): CB 45.992 45.992 44.303 1.689 RESID 31 (L): H 9.161 9.161 9.161 0.000 RESID 32 (V): N 119.330 119.330 119.862 -0.532 RESID 32 (V): HA 3.922 3.922 4.060 -0.138 RESID 32 (V): CA 64.622 64.622 60.959 3.663 RESID 32 (V): CB 32.244 32.244 31.671 0.573 RESID 32 (V): H 8.105 8.105 8.211 -0.106 N HA C CA CB H RESID 3 (G): -0.839 ----- ----- 2.336 ----- 0.818 RESID 4 (H): 10.232 -0.180 ----- -0.377 -3.118 1.845 RESID 5 (L): 1.970 -0.380 ----- 0.841 -0.929 0.073 RESID 6 (H): 3.736 -1.055 ----- 3.879 -1.525 1.425 RESID 7 (D): ----- 0.022 ----- 1.291 ----- 1.533 RESID 8 (P): ----- 0.422 ----- -0.337 0.383 ----- RESID 9 (C): 1.743 -0.026 ----- -1.868 15.982 -0.202 RESID 10 (P): ----- 0.074 ----- 0.202 -0.218 ----- RESID 11 (N): -1.187 0.201 ----- -0.322 0.878 0.677 RESID 12 (D): 0.712 0.518 ----- 0.475 3.776 -0.517 RESID 13 (R): 0.729 -0.041 ----- ----- ----- 0.361 RESID 14 (P): ----- -0.157 ----- 0.946 0.717 ----- RESID 15 (G): 0.753 ----- ----- 0.289 ----- 0.273 RESID 16 (H): ----- -0.069 ----- -0.865 -3.065 0.869 RESID 17 (R): -0.608 0.073 ----- ----- ----- 0.358 RESID 18 (T): 2.226 0.074 ----- 0.732 ----- 1.048 RESID 19 (C): 3.734 -0.010 ----- -3.168 8.906 0.471 RESID 20 (C): 1.572 -0.122 ----- -4.973 10.051 1.301 RESID 21 (I): ----- -0.144 ----- -0.454 -1.201 -0.538 RESID 22 (G): 0.188 ----- ----- -0.873 ----- 0.162 RESID 23 (L): 2.643 -0.085 ----- 0.004 -2.077 0.676 RESID 24 (Q): 0.941 -0.118 ----- -1.138 -0.823 0.628 RESID 25 (C): -0.104 -0.568 ----- ----- 14.190 -0.026 RESID 26 (R): 5.409 -0.092 ----- 0.445 -1.228 0.281 RESID 27 (Y): 3.804 -0.094 ----- -0.513 0.106 0.449 RESID 28 (G): -0.461 ----- ----- 0.660 ----- -0.410 RESID 29 (K): 4.275 0.381 ----- -0.186 0.101 0.309 RESID 30 (C): 0.188 -0.813 ----- -3.049 11.362 0.546 RESID 31 (L): 4.164 -0.151 ----- ----- 1.689 0.000 RESID 32 (V): -0.532 -0.138 ----- 3.663 0.573 -0.106 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 25 Average Difference: -1.833 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 35 Average Difference: 0.029 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 27 Average Difference: 0.233 +/- 1.998 ppm DATA CS_STAT_INFO CB RMS: 6.088 ppm Count: 22 Average Difference: -2.479 +/- 5.691 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 28 Average Difference: -0.452 +/- 0.601 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 115.328 1.761 RESID 2 (C): HA 4.868 4.868 4.806 0.062 RESID 2 (C): CA 53.969 53.969 57.456 -3.486 RESID 2 (C): H 8.734 8.734 8.014 0.720 RESID 3 (G): N 106.623 106.623 107.454 -0.831 RESID 3 (G): CA 46.423 46.423 44.030 2.393 RESID 3 (G): H 9.036 9.036 8.181 0.855 RESID 4 (H): N 126.621 126.621 116.395 10.226 RESID 4 (H): HA 4.329 4.329 4.494 -0.165 RESID 4 (H): CA 54.417 54.417 54.783 -0.366 RESID 4 (H): CB 28.913 28.913 32.029 -3.116 RESID 4 (H): H 9.430 9.430 7.573 1.857 RESID 5 (L): N 121.401 121.401 119.415 1.986 RESID 5 (L): HA 3.750 3.750 4.122 -0.372 RESID 5 (L): CA 57.547 57.547 56.701 0.846 RESID 5 (L): CB 41.455 41.455 42.395 -0.940 RESID 5 (L): H 8.382 8.382 8.298 0.084 RESID 6 (H): N 116.370 116.370 113.248 3.122 RESID 6 (H): HA 3.952 3.952 5.006 -1.054 RESID 6 (H): CA 58.529 58.529 54.290 4.239 RESID 6 (H): CB 26.798 26.798 28.589 -1.791 RESID 6 (H): H 9.611 9.611 8.070 1.541 RESID 7 (D): HA 4.954 4.954 4.966 -0.012 RESID 7 (D): CA 53.346 53.346 52.102 1.244 RESID 7 (D): H 8.793 8.793 7.444 1.349 RESID 8 (P): HA 4.930 4.930 4.465 0.465 RESID 8 (P): CA 62.382 62.382 62.714 -0.332 RESID 8 (P): CB 33.046 33.046 32.880 0.166 RESID 9 (C): N 116.579 116.579 114.124 2.455 RESID 9 (C): HA 5.206 5.206 5.234 -0.028 RESID 9 (C): CA 54.550 54.550 56.398 -1.848 RESID 9 (C): CB 43.049 43.049 26.744 16.305 RESID 9 (C): H 8.235 8.235 8.235 -0.000 RESID 10 (P): HA 4.398 4.398 4.320 0.078 RESID 10 (P): CA 64.717 64.717 64.475 0.242 RESID 10 (P): CB 31.881 31.881 32.105 -0.224 RESID 11 (N): N 116.436 116.436 118.129 -1.693 RESID 11 (N): HA 4.934 4.934 4.761 0.173 RESID 11 (N): CA 52.383 52.383 52.677 -0.294 RESID 11 (N): CB 38.969 38.969 38.196 0.773 RESID 11 (N): H 8.901 8.901 8.279 0.622 RESID 12 (D): N 121.980 121.980 121.325 0.655 RESID 12 (D): HA 5.010 5.010 4.516 0.494 RESID 12 (D): CA 55.285 55.285 54.815 0.471 RESID 12 (D): CB 44.965 44.965 41.068 3.897 RESID 12 (D): H 7.045 7.045 7.597 -0.552 RESID 13 (R): N 124.183 124.183 123.475 0.708 RESID 13 (R): HA 4.837 4.837 4.880 -0.043 RESID 13 (R): H 8.214 8.214 7.841 0.373 RESID 14 (P): HA 4.207 4.207 4.376 -0.169 RESID 14 (P): CA 64.848 64.848 63.932 0.916 RESID 14 (P): CB 31.028 31.028 30.296 0.732 RESID 15 (G): N 113.652 113.652 113.165 0.487 RESID 15 (G): CA 45.236 45.236 44.932 0.304 RESID 15 (G): H 8.932 8.932 8.764 0.168 RESID 16 (H): HA 4.639 4.639 4.722 -0.083 RESID 16 (H): CA 55.195 55.195 56.261 -1.066 RESID 16 (H): CB 28.287 28.287 30.593 -2.306 RESID 16 (H): H 8.764 8.764 7.841 0.923 RESID 17 (R): N 123.881 123.881 125.159 -1.278 RESID 17 (R): HA 4.728 4.728 4.634 0.094 RESID 17 (R): H 8.632 8.632 8.175 0.457 RESID 18 (T): N 114.176 114.176 111.880 2.296 RESID 18 (T): HA 4.496 4.496 4.328 0.168 RESID 18 (T): CA 62.491 62.491 61.692 0.799 RESID 18 (T): H 9.527 9.527 8.418 1.109 RESID 19 (C): N 122.166 122.166 118.405 3.761 RESID 19 (C): HA 4.719 4.719 4.694 0.025 RESID 19 (C): CA 55.494 55.494 58.652 -3.158 RESID 19 (C): CB 38.212 38.212 29.291 8.921 RESID 19 (C): H 8.132 8.132 7.601 0.531 RESID 20 (C): N 123.615 123.615 121.578 2.037 RESID 20 (C): HA 4.402 4.402 4.451 -0.049 RESID 20 (C): CA 54.301 54.301 59.601 -5.300 RESID 20 (C): CB 39.679 39.679 29.399 10.280 RESID 20 (C): H 10.015 10.015 8.696 1.319 RESID 21 (I): HA 3.886 3.886 4.006 -0.120 RESID 21 (I): CA 62.705 62.705 62.282 0.423 RESID 21 (I): CB 37.455 37.455 38.777 -1.322 RESID 21 (I): H 8.097 8.097 8.552 -0.455 RESID 22 (G): N 114.980 114.980 115.303 -0.323 RESID 22 (G): CA 44.422 44.422 45.274 -0.852 RESID 22 (G): H 8.717 8.717 8.481 0.236 RESID 23 (L): N 120.903 120.903 118.381 2.522 RESID 23 (L): HA 4.977 4.977 5.048 -0.071 RESID 23 (L): CA 53.254 53.254 53.347 -0.093 RESID 23 (L): CB 44.207 44.207 46.352 -2.145 RESID 23 (L): H 8.066 8.066 7.394 0.672 RESID 24 (Q): N 118.630 118.630 118.247 0.383 RESID 24 (Q): HA 4.532 4.532 4.575 -0.043 RESID 24 (Q): CA 53.746 53.746 54.649 -0.903 RESID 24 (Q): CB 32.443 32.443 33.497 -1.054 RESID 24 (Q): H 9.483 9.483 8.796 0.687 RESID 25 (C): N 125.114 125.114 125.018 0.096 RESID 25 (C): HA 4.734 4.734 5.451 -0.717 RESID 25 (C): CB 40.398 40.398 26.255 14.143 RESID 25 (C): H 8.865 8.865 8.860 0.005 RESID 26 (R): N 133.389 133.389 127.930 5.459 RESID 26 (R): HA 4.390 4.390 4.483 -0.093 RESID 26 (R): CA 54.995 54.995 54.577 0.418 RESID 26 (R): CB 32.513 32.513 33.827 -1.314 RESID 26 (R): H 9.517 9.517 9.093 0.424 RESID 27 (Y): N 122.855 122.855 118.915 3.940 RESID 27 (Y): HA 4.155 4.155 4.193 -0.038 RESID 27 (Y): CA 57.920 57.920 58.227 -0.307 RESID 27 (Y): CB 35.450 35.450 35.385 0.065 RESID 27 (Y): H 8.949 8.949 8.819 0.130 RESID 28 (G): N 102.916 102.916 103.260 -0.344 RESID 28 (G): CA 45.970 45.970 45.493 0.477 RESID 28 (G): H 8.327 8.327 8.719 -0.392 RESID 29 (K): N 122.470 122.470 118.285 4.185 RESID 29 (K): HA 5.082 5.082 4.702 0.380 RESID 29 (K): CA 54.715 54.715 54.845 -0.130 RESID 29 (K): CB 37.045 37.045 36.872 0.173 RESID 29 (K): H 7.926 7.926 7.622 0.304 RESID 30 (C): N 119.755 119.755 118.692 1.063 RESID 30 (C): HA 4.845 4.845 5.708 -0.863 RESID 30 (C): CA 54.492 54.492 57.194 -2.702 RESID 30 (C): CB 39.109 39.109 28.218 10.891 RESID 30 (C): H 8.812 8.812 8.243 0.569 RESID 31 (L): N 127.374 127.374 122.509 4.865 RESID 31 (L): HA 4.833 4.833 5.000 -0.167 RESID 31 (L): CB 45.992 45.992 44.446 1.546 RESID 31 (L): H 9.161 9.161 9.143 0.018 RESID 32 (V): N 119.330 119.330 120.155 -0.825 RESID 32 (V): HA 3.922 3.922 3.990 -0.068 RESID 32 (V): CA 64.622 64.622 62.007 2.615 RESID 32 (V): CB 32.244 32.244 32.149 0.095 RESID 32 (V): H 8.105 8.105 8.264 -0.159 N HA C CA CB H RESID 3 (G): -0.831 ----- ----- 2.393 ----- 0.855 RESID 4 (H): 10.226 -0.165 ----- -0.366 -3.116 1.857 RESID 5 (L): 1.986 -0.372 ----- 0.846 -0.940 0.084 RESID 6 (H): 3.122 -1.054 ----- 4.239 -1.791 1.541 RESID 7 (D): ----- -0.012 ----- 1.244 ----- 1.349 RESID 8 (P): ----- 0.465 ----- -0.332 0.166 ----- RESID 9 (C): 2.455 -0.028 ----- -1.848 16.305 -0.000 RESID 10 (P): ----- 0.078 ----- 0.242 -0.224 ----- RESID 11 (N): -1.693 0.173 ----- -0.294 0.773 0.622 RESID 12 (D): 0.655 0.494 ----- 0.471 3.897 -0.552 RESID 13 (R): 0.708 -0.043 ----- ----- ----- 0.373 RESID 14 (P): ----- -0.169 ----- 0.916 0.732 ----- RESID 15 (G): 0.487 ----- ----- 0.304 ----- 0.168 RESID 16 (H): ----- -0.083 ----- -1.066 -2.306 0.923 RESID 17 (R): -1.278 0.094 ----- ----- ----- 0.457 RESID 18 (T): 2.296 0.168 ----- 0.799 ----- 1.109 RESID 19 (C): 3.761 0.025 ----- -3.158 8.921 0.531 RESID 20 (C): 2.037 -0.049 ----- -5.300 10.280 1.319 RESID 21 (I): ----- -0.120 ----- 0.423 -1.322 -0.455 RESID 22 (G): -0.323 ----- ----- -0.852 ----- 0.236 RESID 23 (L): 2.522 -0.071 ----- -0.093 -2.145 0.672 RESID 24 (Q): 0.383 -0.043 ----- -0.903 -1.054 0.687 RESID 25 (C): 0.096 -0.717 ----- ----- 14.143 0.005 RESID 26 (R): 5.459 -0.093 ----- 0.418 -1.314 0.424 RESID 27 (Y): 3.940 -0.038 ----- -0.307 0.065 0.130 RESID 28 (G): -0.344 ----- ----- 0.477 ----- -0.392 RESID 29 (K): 4.185 0.380 ----- -0.130 0.173 0.304 RESID 30 (C): 1.063 -0.863 ----- -2.702 10.891 0.569 RESID 31 (L): 4.865 -0.167 ----- ----- 1.546 0.018 RESID 32 (V): -0.825 -0.068 ----- 2.615 0.095 -0.159 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 25 Average Difference: -1.869 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 35 Average Difference: 0.029 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.918 ppm Count: 27 Average Difference: 0.202 +/- 1.943 ppm DATA CS_STAT_INFO CB RMS: 6.094 ppm Count: 22 Average Difference: -2.444 +/- 5.713 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 28 Average Difference: -0.478 +/- 0.598 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.446 0.643 RESID 2 (C): HA 4.868 4.868 4.815 0.053 RESID 2 (C): CA 53.969 53.969 58.013 -4.044 RESID 2 (C): H 8.734 8.734 8.431 0.303 RESID 3 (G): N 106.623 106.623 107.431 -0.808 RESID 3 (G): CA 46.423 46.423 44.066 2.357 RESID 3 (G): H 9.036 9.036 8.221 0.815 RESID 4 (H): N 126.621 126.621 116.406 10.215 RESID 4 (H): HA 4.329 4.329 4.505 -0.176 RESID 4 (H): CA 54.417 54.417 54.794 -0.377 RESID 4 (H): CB 28.913 28.913 32.028 -3.115 RESID 4 (H): H 9.430 9.430 7.579 1.851 RESID 5 (L): N 121.401 121.401 119.423 1.978 RESID 5 (L): HA 3.750 3.750 4.131 -0.381 RESID 5 (L): CA 57.547 57.547 56.709 0.838 RESID 5 (L): CB 41.455 41.455 42.402 -0.947 RESID 5 (L): H 8.382 8.382 8.305 0.077 RESID 6 (H): N 116.370 116.370 113.252 3.118 RESID 6 (H): HA 3.952 3.952 5.012 -1.060 RESID 6 (H): CA 58.529 58.529 54.288 4.242 RESID 6 (H): CB 26.798 26.798 28.591 -1.793 RESID 6 (H): H 9.611 9.611 8.074 1.537 RESID 7 (D): HA 4.954 4.954 4.971 -0.017 RESID 7 (D): CA 53.346 53.346 52.108 1.238 RESID 7 (D): H 8.793 8.793 7.453 1.340 RESID 8 (P): HA 4.930 4.930 4.497 0.433 RESID 8 (P): CA 62.382 62.382 62.721 -0.339 RESID 8 (P): CB 33.046 33.046 32.686 0.360 RESID 9 (C): N 116.579 116.579 114.215 2.364 RESID 9 (C): HA 5.206 5.206 5.234 -0.028 RESID 9 (C): CA 54.550 54.550 56.636 -2.086 RESID 9 (C): CB 43.049 43.049 26.989 16.060 RESID 9 (C): H 8.235 8.235 8.436 -0.201 RESID 10 (P): HA 4.398 4.398 4.362 0.036 RESID 10 (P): CA 64.717 64.717 64.212 0.505 RESID 10 (P): CB 31.881 31.881 31.936 -0.055 RESID 11 (N): N 116.436 116.436 117.994 -1.558 RESID 11 (N): HA 4.934 4.934 4.732 0.202 RESID 11 (N): CA 52.383 52.383 52.904 -0.521 RESID 11 (N): CB 38.969 38.969 38.248 0.721 RESID 11 (N): H 8.901 8.901 8.101 0.800 RESID 12 (D): N 121.980 121.980 121.170 0.810 RESID 12 (D): HA 5.010 5.010 4.462 0.548 RESID 12 (D): CA 55.285 55.285 54.866 0.419 RESID 12 (D): CB 44.965 44.965 41.032 3.933 RESID 12 (D): H 7.045 7.045 7.514 -0.469 RESID 13 (R): N 124.183 124.183 124.815 -0.632 RESID 13 (R): HA 4.837 4.837 4.805 0.032 RESID 13 (R): H 8.214 8.214 7.789 0.425 RESID 14 (P): HA 4.207 4.207 4.350 -0.143 RESID 14 (P): CA 64.848 64.848 63.944 0.904 RESID 14 (P): CB 31.028 31.028 30.277 0.750 RESID 15 (G): N 113.652 113.652 113.001 0.651 RESID 15 (G): CA 45.236 45.236 44.891 0.345 RESID 15 (G): H 8.932 8.932 8.640 0.292 RESID 16 (H): HA 4.639 4.639 4.740 -0.101 RESID 16 (H): CA 55.195 55.195 55.866 -0.671 RESID 16 (H): CB 28.287 28.287 31.182 -2.895 RESID 16 (H): H 8.764 8.764 7.873 0.891 RESID 17 (R): N 123.881 123.881 123.531 0.350 RESID 17 (R): HA 4.728 4.728 4.695 0.033 RESID 17 (R): H 8.632 8.632 8.376 0.256 RESID 18 (T): N 114.176 114.176 110.700 3.476 RESID 18 (T): HA 4.496 4.496 4.403 0.093 RESID 18 (T): CA 62.491 62.491 62.007 0.484 RESID 18 (T): H 9.527 9.527 8.318 1.209 RESID 19 (C): N 122.166 122.166 118.441 3.725 RESID 19 (C): HA 4.719 4.719 4.735 -0.016 RESID 19 (C): CA 55.494 55.494 58.772 -3.278 RESID 19 (C): CB 38.212 38.212 28.812 9.400 RESID 19 (C): H 8.132 8.132 7.618 0.514 RESID 20 (C): N 123.615 123.615 122.037 1.578 RESID 20 (C): HA 4.402 4.402 4.520 -0.118 RESID 20 (C): CA 54.301 54.301 59.274 -4.973 RESID 20 (C): CB 39.679 39.679 29.523 10.156 RESID 20 (C): H 10.015 10.015 8.711 1.304 RESID 21 (I): HA 3.886 3.886 4.009 -0.123 RESID 21 (I): CA 62.705 62.705 62.666 0.039 RESID 21 (I): CB 37.455 37.455 38.791 -1.336 RESID 21 (I): H 8.097 8.097 8.607 -0.510 RESID 22 (G): N 114.980 114.980 114.684 0.296 RESID 22 (G): CA 44.422 44.422 45.258 -0.836 RESID 22 (G): H 8.717 8.717 8.541 0.176 RESID 23 (L): N 120.903 120.903 118.403 2.500 RESID 23 (L): HA 4.977 4.977 5.070 -0.093 RESID 23 (L): CA 53.254 53.254 53.312 -0.058 RESID 23 (L): CB 44.207 44.207 46.202 -1.995 RESID 23 (L): H 8.066 8.066 7.418 0.648 RESID 24 (Q): N 118.630 118.630 118.416 0.214 RESID 24 (Q): HA 4.532 4.532 4.559 -0.027 RESID 24 (Q): CA 53.746 53.746 54.665 -0.919 RESID 24 (Q): CB 32.443 32.443 33.514 -1.071 RESID 24 (Q): H 9.483 9.483 8.886 0.597 RESID 25 (C): N 125.114 125.114 125.255 -0.141 RESID 25 (C): HA 4.734 4.734 5.380 -0.646 RESID 25 (C): CB 40.398 40.398 26.125 14.273 RESID 25 (C): H 8.865 8.865 8.868 -0.003 RESID 26 (R): N 133.389 133.389 127.412 5.977 RESID 26 (R): HA 4.390 4.390 4.479 -0.089 RESID 26 (R): CA 54.995 54.995 54.203 0.792 RESID 26 (R): CB 32.513 32.513 33.517 -1.004 RESID 26 (R): H 9.517 9.517 9.084 0.433 RESID 27 (Y): N 122.855 122.855 119.144 3.711 RESID 27 (Y): HA 4.155 4.155 4.250 -0.095 RESID 27 (Y): CA 57.920 57.920 58.452 -0.532 RESID 27 (Y): CB 35.450 35.450 35.388 0.062 RESID 27 (Y): H 8.949 8.949 8.515 0.434 RESID 28 (G): N 102.916 102.916 103.192 -0.276 RESID 28 (G): CA 45.970 45.970 45.332 0.638 RESID 28 (G): H 8.327 8.327 8.746 -0.419 RESID 29 (K): N 122.470 122.470 118.287 4.183 RESID 29 (K): HA 5.082 5.082 4.707 0.375 RESID 29 (K): CA 54.715 54.715 54.819 -0.104 RESID 29 (K): CB 37.045 37.045 36.875 0.170 RESID 29 (K): H 7.926 7.926 7.629 0.297 RESID 30 (C): N 119.755 119.755 118.680 1.075 RESID 30 (C): HA 4.845 4.845 5.717 -0.872 RESID 30 (C): CA 54.492 54.492 57.196 -2.704 RESID 30 (C): CB 39.109 39.109 28.234 10.875 RESID 30 (C): H 8.812 8.812 8.253 0.559 RESID 31 (L): N 127.374 127.374 123.022 4.352 RESID 31 (L): HA 4.833 4.833 5.032 -0.199 RESID 31 (L): CB 45.992 45.992 44.500 1.492 RESID 31 (L): H 9.161 9.161 9.129 0.032 RESID 32 (V): N 119.330 119.330 119.458 -0.128 RESID 32 (V): HA 3.922 3.922 4.053 -0.131 RESID 32 (V): CA 64.622 64.622 61.880 2.742 RESID 32 (V): CB 32.244 32.244 32.618 -0.374 RESID 32 (V): H 8.105 8.105 8.270 -0.165 N HA C CA CB H RESID 3 (G): -0.808 ----- ----- 2.357 ----- 0.815 RESID 4 (H): 10.215 -0.176 ----- -0.377 -3.115 1.851 RESID 5 (L): 1.978 -0.381 ----- 0.838 -0.947 0.077 RESID 6 (H): 3.118 -1.060 ----- 4.242 -1.793 1.537 RESID 7 (D): ----- -0.017 ----- 1.238 ----- 1.340 RESID 8 (P): ----- 0.433 ----- -0.339 0.360 ----- RESID 9 (C): 2.364 -0.028 ----- -2.086 16.060 -0.201 RESID 10 (P): ----- 0.036 ----- 0.505 -0.055 ----- RESID 11 (N): -1.558 0.202 ----- -0.521 0.721 0.800 RESID 12 (D): 0.810 0.548 ----- 0.419 3.933 -0.469 RESID 13 (R): -0.632 0.032 ----- ----- ----- 0.425 RESID 14 (P): ----- -0.143 ----- 0.904 0.750 ----- RESID 15 (G): 0.651 ----- ----- 0.345 ----- 0.292 RESID 16 (H): ----- -0.101 ----- -0.671 -2.895 0.891 RESID 17 (R): 0.350 0.033 ----- ----- ----- 0.256 RESID 18 (T): 3.476 0.093 ----- 0.484 ----- 1.209 RESID 19 (C): 3.725 -0.016 ----- -3.278 9.400 0.514 RESID 20 (C): 1.578 -0.118 ----- -4.973 10.156 1.304 RESID 21 (I): ----- -0.123 ----- 0.039 -1.336 -0.510 RESID 22 (G): 0.296 ----- ----- -0.836 ----- 0.176 RESID 23 (L): 2.500 -0.093 ----- -0.058 -1.995 0.648 RESID 24 (Q): 0.214 -0.027 ----- -0.919 -1.071 0.597 RESID 25 (C): -0.141 -0.646 ----- ----- 14.273 -0.003 RESID 26 (R): 5.977 -0.089 ----- 0.792 -1.004 0.433 RESID 27 (Y): 3.711 -0.095 ----- -0.532 0.062 0.434 RESID 28 (G): -0.276 ----- ----- 0.638 ----- -0.419 RESID 29 (K): 4.183 0.375 ----- -0.104 0.170 0.297 RESID 30 (C): 1.075 -0.872 ----- -2.704 10.875 0.559 RESID 31 (L): 4.352 -0.199 ----- ----- 1.492 0.032 RESID 32 (V): -0.128 -0.131 ----- 2.742 -0.374 -0.165 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 25 Average Difference: -1.907 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 35 Average Difference: 0.031 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 27 Average Difference: 0.218 +/- 1.971 ppm DATA CS_STAT_INFO CB RMS: 6.107 ppm Count: 22 Average Difference: -2.439 +/- 5.731 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 28 Average Difference: -0.465 +/- 0.602 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.467 0.622 RESID 2 (C): HA 4.868 4.868 4.862 0.006 RESID 2 (C): CA 53.969 53.969 57.441 -3.472 RESID 2 (C): H 8.734 8.734 7.853 0.881 RESID 3 (G): N 106.623 106.623 107.438 -0.815 RESID 3 (G): CA 46.423 46.423 44.034 2.389 RESID 3 (G): H 9.036 9.036 8.193 0.843 RESID 4 (H): N 126.621 126.621 116.402 10.219 RESID 4 (H): HA 4.329 4.329 4.495 -0.166 RESID 4 (H): CA 54.417 54.417 54.783 -0.366 RESID 4 (H): CB 28.913 28.913 32.031 -3.118 RESID 4 (H): H 9.430 9.430 7.577 1.853 RESID 5 (L): N 121.401 121.401 119.427 1.974 RESID 5 (L): HA 3.750 3.750 4.123 -0.373 RESID 5 (L): CA 57.547 57.547 56.705 0.843 RESID 5 (L): CB 41.455 41.455 42.394 -0.939 RESID 5 (L): H 8.382 8.382 8.298 0.084 RESID 6 (H): N 116.370 116.370 113.083 3.287 RESID 6 (H): HA 3.952 3.952 4.938 -0.986 RESID 6 (H): CA 58.529 58.529 55.181 3.348 RESID 6 (H): CB 26.798 26.798 28.230 -1.432 RESID 6 (H): H 9.611 9.611 8.192 1.419 RESID 7 (D): HA 4.954 4.954 4.939 0.015 RESID 7 (D): CA 53.346 53.346 52.249 1.097 RESID 7 (D): H 8.793 8.793 7.305 1.488 RESID 8 (P): HA 4.930 4.930 4.469 0.461 RESID 8 (P): CA 62.382 62.382 62.720 -0.338 RESID 8 (P): CB 33.046 33.046 32.898 0.148 RESID 9 (C): N 116.579 116.579 113.955 2.624 RESID 9 (C): HA 5.206 5.206 5.240 -0.034 RESID 9 (C): CA 54.550 54.550 56.431 -1.881 RESID 9 (C): CB 43.049 43.049 26.760 16.289 RESID 9 (C): H 8.235 8.235 8.253 -0.018 RESID 10 (P): HA 4.398 4.398 4.336 0.062 RESID 10 (P): CA 64.717 64.717 64.582 0.135 RESID 10 (P): CB 31.881 31.881 32.097 -0.216 RESID 11 (N): N 116.436 116.436 117.557 -1.121 RESID 11 (N): HA 4.934 4.934 4.746 0.188 RESID 11 (N): CA 52.383 52.383 52.598 -0.215 RESID 11 (N): CB 38.969 38.969 37.978 0.991 RESID 11 (N): H 8.901 8.901 8.227 0.674 RESID 12 (D): N 121.980 121.980 121.312 0.668 RESID 12 (D): HA 5.010 5.010 4.503 0.507 RESID 12 (D): CA 55.285 55.285 54.703 0.583 RESID 12 (D): CB 44.965 44.965 41.095 3.870 RESID 12 (D): H 7.045 7.045 7.548 -0.503 RESID 13 (R): N 124.183 124.183 123.407 0.776 RESID 13 (R): HA 4.837 4.837 4.872 -0.035 RESID 13 (R): H 8.214 8.214 7.832 0.382 RESID 14 (P): HA 4.207 4.207 4.383 -0.176 RESID 14 (P): CA 64.848 64.848 63.980 0.868 RESID 14 (P): CB 31.028 31.028 30.351 0.677 RESID 15 (G): N 113.652 113.652 113.082 0.570 RESID 15 (G): CA 45.236 45.236 44.919 0.317 RESID 15 (G): H 8.932 8.932 8.759 0.173 RESID 16 (H): HA 4.639 4.639 4.708 -0.069 RESID 16 (H): CA 55.195 55.195 56.313 -1.118 RESID 16 (H): CB 28.287 28.287 30.680 -2.393 RESID 16 (H): H 8.764 8.764 7.827 0.937 RESID 17 (R): N 123.881 123.881 124.552 -0.671 RESID 17 (R): HA 4.728 4.728 4.636 0.092 RESID 17 (R): H 8.632 8.632 8.245 0.387 RESID 18 (T): N 114.176 114.176 110.618 3.558 RESID 18 (T): HA 4.496 4.496 4.345 0.151 RESID 18 (T): CA 62.491 62.491 61.990 0.501 RESID 18 (T): H 9.527 9.527 8.293 1.234 RESID 19 (C): N 122.166 122.166 118.412 3.754 RESID 19 (C): HA 4.719 4.719 4.710 0.009 RESID 19 (C): CA 55.494 55.494 58.751 -3.257 RESID 19 (C): CB 38.212 38.212 28.750 9.462 RESID 19 (C): H 8.132 8.132 7.559 0.573 RESID 20 (C): N 123.615 123.615 122.099 1.516 RESID 20 (C): HA 4.402 4.402 4.477 -0.075 RESID 20 (C): CA 54.301 54.301 59.352 -5.051 RESID 20 (C): CB 39.679 39.679 29.466 10.213 RESID 20 (C): H 10.015 10.015 8.688 1.327 RESID 21 (I): HA 3.886 3.886 3.993 -0.107 RESID 21 (I): CA 62.705 62.705 62.663 0.042 RESID 21 (I): CB 37.455 37.455 38.806 -1.351 RESID 21 (I): H 8.097 8.097 8.584 -0.487 RESID 22 (G): N 114.980 114.980 114.614 0.366 RESID 22 (G): CA 44.422 44.422 45.258 -0.836 RESID 22 (G): H 8.717 8.717 8.527 0.190 RESID 23 (L): N 120.903 120.903 118.254 2.649 RESID 23 (L): HA 4.977 4.977 5.080 -0.103 RESID 23 (L): CA 53.254 53.254 53.261 -0.007 RESID 23 (L): CB 44.207 44.207 46.197 -1.990 RESID 23 (L): H 8.066 8.066 7.398 0.668 RESID 24 (Q): N 118.630 118.630 117.530 1.100 RESID 24 (Q): HA 4.532 4.532 4.576 -0.044 RESID 24 (Q): CA 53.746 53.746 54.670 -0.925 RESID 24 (Q): CB 32.443 32.443 33.340 -0.896 RESID 24 (Q): H 9.483 9.483 8.748 0.735 RESID 25 (C): N 125.114 125.114 124.999 0.115 RESID 25 (C): HA 4.734 4.734 5.446 -0.712 RESID 25 (C): CB 40.398 40.398 26.222 14.176 RESID 25 (C): H 8.865 8.865 8.857 0.008 RESID 26 (R): N 133.389 133.389 127.954 5.435 RESID 26 (R): HA 4.390 4.390 4.476 -0.086 RESID 26 (R): CA 54.995 54.995 54.534 0.461 RESID 26 (R): CB 32.513 32.513 33.873 -1.360 RESID 26 (R): H 9.517 9.517 9.106 0.411 RESID 27 (Y): N 122.855 122.855 119.146 3.709 RESID 27 (Y): HA 4.155 4.155 4.249 -0.094 RESID 27 (Y): CA 57.920 57.920 58.453 -0.533 RESID 27 (Y): CB 35.450 35.450 35.389 0.061 RESID 27 (Y): H 8.949 8.949 8.514 0.435 RESID 28 (G): N 102.916 102.916 103.183 -0.267 RESID 28 (G): CA 45.970 45.970 45.333 0.637 RESID 28 (G): H 8.327 8.327 8.743 -0.416 RESID 29 (K): N 122.470 122.470 118.280 4.190 RESID 29 (K): HA 5.082 5.082 4.703 0.379 RESID 29 (K): CA 54.715 54.715 54.844 -0.129 RESID 29 (K): CB 37.045 37.045 36.864 0.181 RESID 29 (K): H 7.926 7.926 7.623 0.303 RESID 30 (C): N 119.755 119.755 118.674 1.081 RESID 30 (C): HA 4.845 4.845 5.709 -0.864 RESID 30 (C): CA 54.492 54.492 57.204 -2.712 RESID 30 (C): CB 39.109 39.109 28.231 10.878 RESID 30 (C): H 8.812 8.812 8.244 0.568 RESID 31 (L): N 127.374 127.374 122.466 4.908 RESID 31 (L): HA 4.833 4.833 4.999 -0.166 RESID 31 (L): CB 45.992 45.992 44.445 1.547 RESID 31 (L): H 9.161 9.161 9.141 0.020 RESID 32 (V): N 119.330 119.330 119.989 -0.659 RESID 32 (V): HA 3.922 3.922 4.008 -0.086 RESID 32 (V): CA 64.622 64.622 61.949 2.673 RESID 32 (V): CB 32.244 32.244 32.412 -0.168 RESID 32 (V): H 8.105 8.105 8.291 -0.186 N HA C CA CB H RESID 3 (G): -0.815 ----- ----- 2.389 ----- 0.843 RESID 4 (H): 10.219 -0.166 ----- -0.366 -3.118 1.853 RESID 5 (L): 1.974 -0.373 ----- 0.843 -0.939 0.084 RESID 6 (H): 3.287 -0.986 ----- 3.348 -1.432 1.419 RESID 7 (D): ----- 0.015 ----- 1.097 ----- 1.488 RESID 8 (P): ----- 0.461 ----- -0.338 0.148 ----- RESID 9 (C): 2.624 -0.034 ----- -1.881 16.289 -0.018 RESID 10 (P): ----- 0.062 ----- 0.135 -0.216 ----- RESID 11 (N): -1.121 0.188 ----- -0.215 0.991 0.674 RESID 12 (D): 0.668 0.507 ----- 0.583 3.870 -0.503 RESID 13 (R): 0.776 -0.035 ----- ----- ----- 0.382 RESID 14 (P): ----- -0.176 ----- 0.868 0.677 ----- RESID 15 (G): 0.570 ----- ----- 0.317 ----- 0.173 RESID 16 (H): ----- -0.069 ----- -1.118 -2.393 0.937 RESID 17 (R): -0.671 0.092 ----- ----- ----- 0.387 RESID 18 (T): 3.558 0.151 ----- 0.501 ----- 1.234 RESID 19 (C): 3.754 0.009 ----- -3.257 9.462 0.573 RESID 20 (C): 1.516 -0.075 ----- -5.051 10.213 1.327 RESID 21 (I): ----- -0.107 ----- 0.042 -1.351 -0.487 RESID 22 (G): 0.366 ----- ----- -0.836 ----- 0.190 RESID 23 (L): 2.649 -0.103 ----- -0.007 -1.990 0.668 RESID 24 (Q): 1.100 -0.044 ----- -0.925 -0.896 0.735 RESID 25 (C): 0.115 -0.712 ----- ----- 14.176 0.008 RESID 26 (R): 5.435 -0.086 ----- 0.461 -1.360 0.411 RESID 27 (Y): 3.709 -0.094 ----- -0.533 0.061 0.435 RESID 28 (G): -0.267 ----- ----- 0.637 ----- -0.416 RESID 29 (K): 4.190 0.379 ----- -0.129 0.181 0.303 RESID 30 (C): 1.081 -0.864 ----- -2.712 10.878 0.568 RESID 31 (L): 4.908 -0.166 ----- ----- 1.547 0.020 RESID 32 (V): -0.659 -0.086 ----- 2.673 -0.168 -0.186 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 25 Average Difference: -1.984 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 35 Average Difference: 0.032 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.831 ppm Count: 27 Average Difference: 0.257 +/- 1.847 ppm DATA CS_STAT_INFO CB RMS: 6.121 ppm Count: 22 Average Difference: -2.483 +/- 5.726 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 28 Average Difference: -0.499 +/- 0.607 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.001 1.088 RESID 2 (C): HA 4.868 4.868 4.755 0.113 RESID 2 (C): CA 53.969 53.969 57.636 -3.667 RESID 2 (C): H 8.734 8.734 8.138 0.596 RESID 3 (G): N 106.623 106.623 107.473 -0.850 RESID 3 (G): CA 46.423 46.423 44.164 2.259 RESID 3 (G): H 9.036 9.036 8.245 0.791 RESID 4 (H): N 126.621 126.621 116.616 10.005 RESID 4 (H): HA 4.329 4.329 4.496 -0.167 RESID 4 (H): CA 54.417 54.417 54.915 -0.498 RESID 4 (H): CB 28.913 28.913 31.967 -3.054 RESID 4 (H): H 9.430 9.430 7.541 1.889 RESID 5 (L): N 121.401 121.401 119.528 1.873 RESID 5 (L): HA 3.750 3.750 4.118 -0.368 RESID 5 (L): CA 57.547 57.547 56.746 0.801 RESID 5 (L): CB 41.455 41.455 42.322 -0.867 RESID 5 (L): H 8.382 8.382 8.294 0.088 RESID 6 (H): N 116.370 116.370 112.952 3.418 RESID 6 (H): HA 3.952 3.952 4.992 -1.040 RESID 6 (H): CA 58.529 58.529 54.651 3.878 RESID 6 (H): CB 26.798 26.798 28.340 -1.542 RESID 6 (H): H 9.611 9.611 8.156 1.455 RESID 7 (D): HA 4.954 4.954 4.935 0.019 RESID 7 (D): CA 53.346 53.346 52.327 1.019 RESID 7 (D): H 8.793 8.793 7.320 1.473 RESID 8 (P): HA 4.930 4.930 4.500 0.430 RESID 8 (P): CA 62.382 62.382 62.740 -0.358 RESID 8 (P): CB 33.046 33.046 32.572 0.474 RESID 9 (C): N 116.579 116.579 115.714 0.865 RESID 9 (C): HA 5.206 5.206 5.236 -0.030 RESID 9 (C): CA 54.550 54.550 56.325 -1.775 RESID 9 (C): CB 43.049 43.049 26.970 16.079 RESID 9 (C): H 8.235 8.235 8.431 -0.196 RESID 10 (P): HA 4.398 4.398 4.325 0.073 RESID 10 (P): CA 64.717 64.717 64.515 0.202 RESID 10 (P): CB 31.881 31.881 32.089 -0.208 RESID 11 (N): N 116.436 116.436 118.090 -1.654 RESID 11 (N): HA 4.934 4.934 4.769 0.165 RESID 11 (N): CA 52.383 52.383 52.574 -0.191 RESID 11 (N): CB 38.969 38.969 37.933 1.036 RESID 11 (N): H 8.901 8.901 8.234 0.667 RESID 12 (D): N 121.980 121.980 120.995 0.985 RESID 12 (D): HA 5.010 5.010 4.443 0.567 RESID 12 (D): CA 55.285 55.285 54.975 0.310 RESID 12 (D): CB 44.965 44.965 41.152 3.813 RESID 12 (D): H 7.045 7.045 7.498 -0.453 RESID 13 (R): N 124.183 124.183 125.016 -0.833 RESID 13 (R): HA 4.837 4.837 4.814 0.023 RESID 13 (R): H 8.214 8.214 7.778 0.436 RESID 14 (P): HA 4.207 4.207 4.368 -0.161 RESID 14 (P): CA 64.848 64.848 63.781 1.067 RESID 14 (P): CB 31.028 31.028 30.252 0.776 RESID 15 (G): N 113.652 113.652 113.130 0.522 RESID 15 (G): CA 45.236 45.236 44.943 0.293 RESID 15 (G): H 8.932 8.932 8.751 0.181 RESID 16 (H): HA 4.639 4.639 4.730 -0.091 RESID 16 (H): CA 55.195 55.195 56.178 -0.983 RESID 16 (H): CB 28.287 28.287 30.629 -2.342 RESID 16 (H): H 8.764 8.764 7.851 0.913 RESID 17 (R): N 123.881 123.881 124.558 -0.677 RESID 17 (R): HA 4.728 4.728 4.602 0.126 RESID 17 (R): H 8.632 8.632 8.179 0.453 RESID 18 (T): N 114.176 114.176 111.049 3.127 RESID 18 (T): HA 4.496 4.496 4.353 0.143 RESID 18 (T): CA 62.491 62.491 61.674 0.817 RESID 18 (T): H 9.527 9.527 8.414 1.113 RESID 19 (C): N 122.166 122.166 118.358 3.808 RESID 19 (C): HA 4.719 4.719 4.731 -0.012 RESID 19 (C): CA 55.494 55.494 58.678 -3.183 RESID 19 (C): CB 38.212 38.212 29.022 9.190 RESID 19 (C): H 8.132 8.132 7.613 0.519 RESID 20 (C): N 123.615 123.615 121.488 2.127 RESID 20 (C): HA 4.402 4.402 4.485 -0.083 RESID 20 (C): CA 54.301 54.301 59.356 -5.055 RESID 20 (C): CB 39.679 39.679 29.717 9.962 RESID 20 (C): H 10.015 10.015 8.665 1.350 RESID 21 (I): HA 3.886 3.886 4.018 -0.132 RESID 21 (I): CA 62.705 62.705 63.239 -0.534 RESID 21 (I): CB 37.455 37.455 38.576 -1.121 RESID 21 (I): H 8.097 8.097 8.745 -0.648 RESID 22 (G): N 114.980 114.980 115.117 -0.137 RESID 22 (G): CA 44.422 44.422 45.156 -0.734 RESID 22 (G): H 8.717 8.717 8.547 0.170 RESID 23 (L): N 120.903 120.903 118.482 2.421 RESID 23 (L): HA 4.977 4.977 4.998 -0.021 RESID 23 (L): CA 53.254 53.254 53.361 -0.107 RESID 23 (L): CB 44.207 44.207 46.288 -2.081 RESID 23 (L): H 8.066 8.066 7.406 0.660 RESID 24 (Q): N 118.630 118.630 117.718 0.912 RESID 24 (Q): HA 4.532 4.532 4.626 -0.094 RESID 24 (Q): CA 53.746 53.746 54.854 -1.108 RESID 24 (Q): CB 32.443 32.443 33.348 -0.905 RESID 24 (Q): H 9.483 9.483 8.789 0.694 RESID 25 (C): N 125.114 125.114 125.267 -0.153 RESID 25 (C): HA 4.734 4.734 5.290 -0.556 RESID 25 (C): CB 40.398 40.398 26.205 14.193 RESID 25 (C): H 8.865 8.865 8.869 -0.004 RESID 26 (R): N 133.389 133.389 128.000 5.389 RESID 26 (R): HA 4.390 4.390 4.470 -0.080 RESID 26 (R): CA 54.995 54.995 54.471 0.524 RESID 26 (R): CB 32.513 32.513 33.776 -1.263 RESID 26 (R): H 9.517 9.517 9.222 0.295 RESID 27 (Y): N 122.855 122.855 119.028 3.827 RESID 27 (Y): HA 4.155 4.155 4.247 -0.092 RESID 27 (Y): CA 57.920 57.920 58.428 -0.508 RESID 27 (Y): CB 35.450 35.450 35.337 0.112 RESID 27 (Y): H 8.949 8.949 8.495 0.454 RESID 28 (G): N 102.916 102.916 103.408 -0.492 RESID 28 (G): CA 45.970 45.970 45.293 0.677 RESID 28 (G): H 8.327 8.327 8.734 -0.407 RESID 29 (K): N 122.470 122.470 118.234 4.236 RESID 29 (K): HA 5.082 5.082 4.696 0.386 RESID 29 (K): CA 54.715 54.715 54.824 -0.109 RESID 29 (K): CB 37.045 37.045 36.982 0.063 RESID 29 (K): H 7.926 7.926 7.624 0.302 RESID 30 (C): N 119.755 119.755 119.813 -0.058 RESID 30 (C): HA 4.845 4.845 5.592 -0.747 RESID 30 (C): CA 54.492 54.492 57.487 -2.995 RESID 30 (C): CB 39.109 39.109 27.618 11.491 RESID 30 (C): H 8.812 8.812 8.270 0.542 RESID 31 (L): N 127.374 127.374 123.413 3.961 RESID 31 (L): HA 4.833 4.833 4.853 -0.020 RESID 31 (L): CB 45.992 45.992 44.333 1.659 RESID 31 (L): H 9.161 9.161 9.143 0.018 RESID 32 (V): N 119.330 119.330 119.786 -0.456 RESID 32 (V): HA 3.922 3.922 4.093 -0.171 RESID 32 (V): CA 64.622 64.622 61.050 3.572 RESID 32 (V): CB 32.244 32.244 31.840 0.404 RESID 32 (V): H 8.105 8.105 8.261 -0.156 N HA C CA CB H RESID 3 (G): -0.850 ----- ----- 2.259 ----- 0.791 RESID 4 (H): 10.005 -0.167 ----- -0.498 -3.054 1.889 RESID 5 (L): 1.873 -0.368 ----- 0.801 -0.867 0.088 RESID 6 (H): 3.418 -1.040 ----- 3.878 -1.542 1.455 RESID 7 (D): ----- 0.019 ----- 1.019 ----- 1.473 RESID 8 (P): ----- 0.430 ----- -0.358 0.474 ----- RESID 9 (C): 0.865 -0.030 ----- -1.775 16.079 -0.196 RESID 10 (P): ----- 0.073 ----- 0.202 -0.208 ----- RESID 11 (N): -1.654 0.165 ----- -0.191 1.036 0.667 RESID 12 (D): 0.985 0.567 ----- 0.310 3.813 -0.453 RESID 13 (R): -0.833 0.023 ----- ----- ----- 0.436 RESID 14 (P): ----- -0.161 ----- 1.067 0.776 ----- RESID 15 (G): 0.522 ----- ----- 0.293 ----- 0.181 RESID 16 (H): ----- -0.091 ----- -0.983 -2.342 0.913 RESID 17 (R): -0.677 0.126 ----- ----- ----- 0.453 RESID 18 (T): 3.127 0.143 ----- 0.817 ----- 1.113 RESID 19 (C): 3.808 -0.012 ----- -3.183 9.190 0.519 RESID 20 (C): 2.127 -0.083 ----- -5.055 9.962 1.350 RESID 21 (I): ----- -0.132 ----- -0.534 -1.121 -0.648 RESID 22 (G): -0.137 ----- ----- -0.734 ----- 0.170 RESID 23 (L): 2.421 -0.021 ----- -0.107 -2.081 0.660 RESID 24 (Q): 0.912 -0.094 ----- -1.108 -0.905 0.694 RESID 25 (C): -0.153 -0.556 ----- ----- 14.193 -0.004 RESID 26 (R): 5.389 -0.080 ----- 0.524 -1.263 0.295 RESID 27 (Y): 3.827 -0.092 ----- -0.508 0.112 0.454 RESID 28 (G): -0.492 ----- ----- 0.677 ----- -0.407 RESID 29 (K): 4.236 0.386 ----- -0.109 0.063 0.302 RESID 30 (C): -0.058 -0.747 ----- -2.995 11.491 0.542 RESID 31 (L): 3.961 -0.020 ----- ----- 1.659 0.018 RESID 32 (V): -0.456 -0.171 ----- 3.572 0.404 -0.156 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 25 Average Difference: -1.730 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 35 Average Difference: 0.009 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.947 ppm Count: 27 Average Difference: 0.237 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 6.109 ppm Count: 22 Average Difference: -2.539 +/- 5.687 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 28 Average Difference: -0.471 +/- 0.613 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 115.345 1.744 RESID 2 (C): HA 4.868 4.868 4.706 0.162 RESID 2 (C): CA 53.969 53.969 58.029 -4.060 RESID 2 (C): H 8.734 8.734 7.985 0.749 RESID 3 (G): N 106.623 106.623 107.459 -0.836 RESID 3 (G): CA 46.423 46.423 44.091 2.332 RESID 3 (G): H 9.036 9.036 8.201 0.835 RESID 4 (H): N 126.621 126.621 116.387 10.234 RESID 4 (H): HA 4.329 4.329 4.500 -0.171 RESID 4 (H): CA 54.417 54.417 54.793 -0.376 RESID 4 (H): CB 28.913 28.913 32.006 -3.093 RESID 4 (H): H 9.430 9.430 7.563 1.867 RESID 5 (L): N 121.401 121.401 119.420 1.981 RESID 5 (L): HA 3.750 3.750 4.122 -0.372 RESID 5 (L): CA 57.547 57.547 56.701 0.846 RESID 5 (L): CB 41.455 41.455 42.373 -0.918 RESID 5 (L): H 8.382 8.382 8.304 0.078 RESID 6 (H): N 116.370 116.370 113.249 3.121 RESID 6 (H): HA 3.952 3.952 4.993 -1.041 RESID 6 (H): CA 58.529 58.529 54.943 3.586 RESID 6 (H): CB 26.798 26.798 28.266 -1.468 RESID 6 (H): H 9.611 9.611 8.138 1.473 RESID 7 (D): HA 4.954 4.954 4.931 0.023 RESID 7 (D): CA 53.346 53.346 52.271 1.075 RESID 7 (D): H 8.793 8.793 7.307 1.486 RESID 8 (P): HA 4.930 4.930 4.470 0.460 RESID 8 (P): CA 62.382 62.382 62.710 -0.328 RESID 8 (P): CB 33.046 33.046 32.775 0.271 RESID 9 (C): N 116.579 116.579 115.267 1.312 RESID 9 (C): HA 5.206 5.206 5.240 -0.034 RESID 9 (C): CA 54.550 54.550 56.259 -1.709 RESID 9 (C): CB 43.049 43.049 26.691 16.358 RESID 9 (C): H 8.235 8.235 8.288 -0.053 RESID 10 (P): HA 4.398 4.398 4.322 0.076 RESID 10 (P): CA 64.717 64.717 64.486 0.232 RESID 10 (P): CB 31.881 31.881 32.089 -0.208 RESID 11 (N): N 116.436 116.436 117.641 -1.205 RESID 11 (N): HA 4.934 4.934 4.728 0.206 RESID 11 (N): CA 52.383 52.383 52.715 -0.332 RESID 11 (N): CB 38.969 38.969 38.105 0.864 RESID 11 (N): H 8.901 8.901 8.220 0.681 RESID 12 (D): N 121.980 121.980 121.217 0.763 RESID 12 (D): HA 5.010 5.010 4.441 0.569 RESID 12 (D): CA 55.285 55.285 54.877 0.408 RESID 12 (D): CB 44.965 44.965 41.150 3.815 RESID 12 (D): H 7.045 7.045 7.503 -0.458 RESID 13 (R): N 124.183 124.183 125.058 -0.875 RESID 13 (R): HA 4.837 4.837 4.824 0.013 RESID 13 (R): H 8.214 8.214 7.861 0.353 RESID 14 (P): HA 4.207 4.207 4.368 -0.161 RESID 14 (P): CA 64.848 64.848 63.898 0.950 RESID 14 (P): CB 31.028 31.028 30.228 0.800 RESID 15 (G): N 113.652 113.652 113.144 0.508 RESID 15 (G): CA 45.236 45.236 44.995 0.241 RESID 15 (G): H 8.932 8.932 8.732 0.201 RESID 16 (H): HA 4.639 4.639 4.746 -0.107 RESID 16 (H): CA 55.195 55.195 56.017 -0.822 RESID 16 (H): CB 28.287 28.287 30.798 -2.511 RESID 16 (H): H 8.764 8.764 7.892 0.872 RESID 17 (R): N 123.881 123.881 124.028 -0.147 RESID 17 (R): HA 4.728 4.728 4.678 0.050 RESID 17 (R): H 8.632 8.632 8.214 0.418 RESID 18 (T): N 114.176 114.176 110.990 3.186 RESID 18 (T): HA 4.496 4.496 4.346 0.150 RESID 18 (T): CA 62.491 62.491 61.884 0.607 RESID 18 (T): H 9.527 9.527 8.395 1.132 RESID 19 (C): N 122.166 122.166 118.407 3.759 RESID 19 (C): HA 4.719 4.719 4.714 0.005 RESID 19 (C): CA 55.494 55.494 58.687 -3.193 RESID 19 (C): CB 38.212 38.212 28.833 9.379 RESID 19 (C): H 8.132 8.132 7.578 0.554 RESID 20 (C): N 123.615 123.615 121.402 2.213 RESID 20 (C): HA 4.402 4.402 4.483 -0.081 RESID 20 (C): CA 54.301 54.301 59.459 -5.158 RESID 20 (C): CB 39.679 39.679 29.615 10.064 RESID 20 (C): H 10.015 10.015 8.708 1.307 RESID 21 (I): HA 3.886 3.886 4.016 -0.130 RESID 21 (I): CA 62.705 62.705 62.617 0.088 RESID 21 (I): CB 37.455 37.455 38.642 -1.187 RESID 21 (I): H 8.097 8.097 8.603 -0.506 RESID 22 (G): N 114.980 114.980 115.396 -0.416 RESID 22 (G): CA 44.422 44.422 45.353 -0.931 RESID 22 (G): H 8.717 8.717 8.522 0.195 RESID 23 (L): N 120.903 120.903 118.354 2.549 RESID 23 (L): HA 4.977 4.977 5.031 -0.054 RESID 23 (L): CA 53.254 53.254 53.315 -0.061 RESID 23 (L): CB 44.207 44.207 46.209 -2.002 RESID 23 (L): H 8.066 8.066 7.370 0.696 RESID 24 (Q): N 118.630 118.630 117.487 1.143 RESID 24 (Q): HA 4.532 4.532 4.617 -0.085 RESID 24 (Q): CA 53.746 53.746 54.770 -1.024 RESID 24 (Q): CB 32.443 32.443 33.318 -0.875 RESID 24 (Q): H 9.483 9.483 8.747 0.736 RESID 25 (C): N 125.114 125.114 125.113 0.001 RESID 25 (C): HA 4.734 4.734 5.269 -0.535 RESID 25 (C): CB 40.398 40.398 25.979 14.419 RESID 25 (C): H 8.865 8.865 8.875 -0.010 RESID 26 (R): N 133.389 133.389 128.069 5.320 RESID 26 (R): HA 4.390 4.390 4.484 -0.094 RESID 26 (R): CA 54.995 54.995 54.248 0.747 RESID 26 (R): CB 32.513 32.513 33.348 -0.835 RESID 26 (R): H 9.517 9.517 9.222 0.295 RESID 27 (Y): N 122.855 122.855 119.044 3.811 RESID 27 (Y): HA 4.155 4.155 4.247 -0.092 RESID 27 (Y): CA 57.920 57.920 58.434 -0.514 RESID 27 (Y): CB 35.450 35.450 35.345 0.105 RESID 27 (Y): H 8.949 8.949 8.500 0.449 RESID 28 (G): N 102.916 102.916 103.397 -0.481 RESID 28 (G): CA 45.970 45.970 45.303 0.667 RESID 28 (G): H 8.327 8.327 8.738 -0.411 RESID 29 (K): N 122.470 122.470 118.200 4.270 RESID 29 (K): HA 5.082 5.082 4.698 0.384 RESID 29 (K): CA 54.715 54.715 54.852 -0.137 RESID 29 (K): CB 37.045 37.045 36.954 0.091 RESID 29 (K): H 7.926 7.926 7.623 0.303 RESID 30 (C): N 119.755 119.755 119.591 0.164 RESID 30 (C): HA 4.845 4.845 5.656 -0.811 RESID 30 (C): CA 54.492 54.492 57.521 -3.029 RESID 30 (C): CB 39.109 39.109 27.712 11.397 RESID 30 (C): H 8.812 8.812 8.270 0.542 RESID 31 (L): N 127.374 127.374 123.664 3.710 RESID 31 (L): HA 4.833 4.833 5.011 -0.178 RESID 31 (L): CB 45.992 45.992 44.546 1.446 RESID 31 (L): H 9.161 9.161 9.145 0.016 RESID 32 (V): N 119.330 119.330 119.492 -0.162 RESID 32 (V): HA 3.922 3.922 4.014 -0.092 RESID 32 (V): CA 64.622 64.622 62.019 2.603 RESID 32 (V): CB 32.244 32.244 32.268 -0.024 RESID 32 (V): H 8.105 8.105 8.258 -0.153 N HA C CA CB H RESID 3 (G): -0.836 ----- ----- 2.332 ----- 0.835 RESID 4 (H): 10.234 -0.171 ----- -0.376 -3.093 1.867 RESID 5 (L): 1.981 -0.372 ----- 0.846 -0.918 0.078 RESID 6 (H): 3.121 -1.041 ----- 3.586 -1.468 1.473 RESID 7 (D): ----- 0.023 ----- 1.075 ----- 1.486 RESID 8 (P): ----- 0.460 ----- -0.328 0.271 ----- RESID 9 (C): 1.312 -0.034 ----- -1.709 16.358 -0.053 RESID 10 (P): ----- 0.076 ----- 0.232 -0.208 ----- RESID 11 (N): -1.205 0.206 ----- -0.332 0.864 0.681 RESID 12 (D): 0.763 0.569 ----- 0.408 3.815 -0.458 RESID 13 (R): -0.875 0.013 ----- ----- ----- 0.353 RESID 14 (P): ----- -0.161 ----- 0.950 0.800 ----- RESID 15 (G): 0.508 ----- ----- 0.241 ----- 0.201 RESID 16 (H): ----- -0.107 ----- -0.822 -2.511 0.872 RESID 17 (R): -0.147 0.050 ----- ----- ----- 0.418 RESID 18 (T): 3.186 0.150 ----- 0.607 ----- 1.132 RESID 19 (C): 3.759 0.005 ----- -3.193 9.379 0.554 RESID 20 (C): 2.213 -0.081 ----- -5.158 10.064 1.307 RESID 21 (I): ----- -0.130 ----- 0.088 -1.187 -0.506 RESID 22 (G): -0.416 ----- ----- -0.931 ----- 0.195 RESID 23 (L): 2.549 -0.054 ----- -0.061 -2.002 0.696 RESID 24 (Q): 1.143 -0.085 ----- -1.024 -0.875 0.736 RESID 25 (C): 0.001 -0.535 ----- ----- 14.419 -0.010 RESID 26 (R): 5.320 -0.094 ----- 0.747 -0.835 0.295 RESID 27 (Y): 3.811 -0.092 ----- -0.514 0.105 0.449 RESID 28 (G): -0.481 ----- ----- 0.667 ----- -0.411 RESID 29 (K): 4.270 0.384 ----- -0.137 0.091 0.303 RESID 30 (C): 0.164 -0.811 ----- -3.029 11.397 0.542 RESID 31 (L): 3.710 -0.178 ----- ----- 1.446 0.016 RESID 32 (V): -0.162 -0.092 ----- 2.603 -0.024 -0.153 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 25 Average Difference: -1.827 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 35 Average Difference: 0.015 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.906 ppm Count: 27 Average Difference: 0.270 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 6.174 ppm Count: 22 Average Difference: -2.540 +/- 5.759 ppm DATA CS_STAT_INFO HN RMS: 0.765 ppm Count: 28 Average Difference: -0.487 +/- 0.600 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 115.236 1.853 RESID 2 (C): HA 4.868 4.868 4.748 0.120 RESID 2 (C): CA 53.969 53.969 57.956 -3.987 RESID 2 (C): H 8.734 8.734 7.840 0.894 RESID 3 (G): N 106.623 106.623 107.436 -0.813 RESID 3 (G): CA 46.423 46.423 44.038 2.385 RESID 3 (G): H 9.036 9.036 8.121 0.915 RESID 4 (H): N 126.621 126.621 116.450 10.171 RESID 4 (H): HA 4.329 4.329 4.496 -0.167 RESID 4 (H): CA 54.417 54.417 54.798 -0.381 RESID 4 (H): CB 28.913 28.913 31.957 -3.044 RESID 4 (H): H 9.430 9.430 7.533 1.897 RESID 5 (L): N 121.401 121.401 119.527 1.874 RESID 5 (L): HA 3.750 3.750 4.117 -0.367 RESID 5 (L): CA 57.547 57.547 56.731 0.816 RESID 5 (L): CB 41.455 41.455 42.317 -0.862 RESID 5 (L): H 8.382 8.382 8.300 0.082 RESID 6 (H): N 116.370 116.370 113.412 2.958 RESID 6 (H): HA 3.952 3.952 4.974 -1.022 RESID 6 (H): CA 58.529 58.529 54.318 4.211 RESID 6 (H): CB 26.798 26.798 28.506 -1.708 RESID 6 (H): H 9.611 9.611 8.051 1.560 RESID 7 (D): HA 4.954 4.954 4.963 -0.009 RESID 7 (D): CA 53.346 53.346 52.154 1.192 RESID 7 (D): H 8.793 8.793 7.448 1.345 RESID 8 (P): HA 4.930 4.930 4.498 0.432 RESID 8 (P): CA 62.382 62.382 62.686 -0.304 RESID 8 (P): CB 33.046 33.046 32.710 0.336 RESID 9 (C): N 116.579 116.579 114.396 2.183 RESID 9 (C): HA 5.206 5.206 5.178 0.028 RESID 9 (C): CA 54.550 54.550 56.420 -1.871 RESID 9 (C): CB 43.049 43.049 27.043 16.006 RESID 9 (C): H 8.235 8.235 8.403 -0.168 RESID 10 (P): HA 4.398 4.398 4.354 0.044 RESID 10 (P): CA 64.717 64.717 64.217 0.500 RESID 10 (P): CB 31.881 31.881 31.946 -0.065 RESID 11 (N): N 116.436 116.436 117.949 -1.513 RESID 11 (N): HA 4.934 4.934 4.736 0.198 RESID 11 (N): CA 52.383 52.383 52.870 -0.487 RESID 11 (N): CB 38.969 38.969 38.148 0.821 RESID 11 (N): H 8.901 8.901 8.121 0.780 RESID 12 (D): N 121.980 121.980 121.224 0.756 RESID 12 (D): HA 5.010 5.010 4.451 0.559 RESID 12 (D): CA 55.285 55.285 54.952 0.333 RESID 12 (D): CB 44.965 44.965 41.230 3.735 RESID 12 (D): H 7.045 7.045 7.538 -0.493 RESID 13 (R): N 124.183 124.183 123.587 0.596 RESID 13 (R): HA 4.837 4.837 4.878 -0.041 RESID 13 (R): H 8.214 8.214 7.825 0.389 RESID 14 (P): HA 4.207 4.207 4.367 -0.160 RESID 14 (P): CA 64.848 64.848 63.797 1.051 RESID 14 (P): CB 31.028 31.028 30.247 0.781 RESID 15 (G): N 113.652 113.652 113.150 0.502 RESID 15 (G): CA 45.236 45.236 44.967 0.270 RESID 15 (G): H 8.932 8.932 8.751 0.181 RESID 16 (H): HA 4.639 4.639 4.747 -0.108 RESID 16 (H): CA 55.195 55.195 55.997 -0.802 RESID 16 (H): CB 28.287 28.287 30.618 -2.331 RESID 16 (H): H 8.764 8.764 7.855 0.909 RESID 17 (R): N 123.881 123.881 124.601 -0.720 RESID 17 (R): HA 4.728 4.728 4.589 0.139 RESID 17 (R): H 8.632 8.632 8.155 0.477 RESID 18 (T): N 114.176 114.176 110.980 3.196 RESID 18 (T): HA 4.496 4.496 4.312 0.184 RESID 18 (T): CA 62.491 62.491 61.962 0.529 RESID 18 (T): H 9.527 9.527 8.393 1.134 RESID 19 (C): N 122.166 122.166 118.218 3.948 RESID 19 (C): HA 4.719 4.719 4.723 -0.004 RESID 19 (C): CA 55.494 55.494 58.808 -3.314 RESID 19 (C): CB 38.212 38.212 28.939 9.273 RESID 19 (C): H 8.132 8.132 7.562 0.570 RESID 20 (C): N 123.615 123.615 121.499 2.116 RESID 20 (C): HA 4.402 4.402 4.511 -0.109 RESID 20 (C): CA 54.301 54.301 59.322 -5.021 RESID 20 (C): CB 39.679 39.679 29.614 10.065 RESID 20 (C): H 10.015 10.015 8.683 1.332 RESID 21 (I): HA 3.886 3.886 3.973 -0.087 RESID 21 (I): CA 62.705 62.705 62.623 0.082 RESID 21 (I): CB 37.455 37.455 38.785 -1.330 RESID 21 (I): H 8.097 8.097 8.410 -0.313 RESID 22 (G): N 114.980 114.980 115.114 -0.134 RESID 22 (G): CA 44.422 44.422 45.373 -0.951 RESID 22 (G): H 8.717 8.717 8.676 0.041 RESID 23 (L): N 120.903 120.903 118.392 2.511 RESID 23 (L): HA 4.977 4.977 5.044 -0.067 RESID 23 (L): CA 53.254 53.254 53.379 -0.125 RESID 23 (L): CB 44.207 44.207 46.370 -2.163 RESID 23 (L): H 8.066 8.066 7.423 0.643 RESID 24 (Q): N 118.630 118.630 118.391 0.239 RESID 24 (Q): HA 4.532 4.532 4.570 -0.038 RESID 24 (Q): CA 53.746 53.746 54.571 -0.825 RESID 24 (Q): CB 32.443 32.443 33.470 -1.027 RESID 24 (Q): H 9.483 9.483 8.958 0.525 RESID 25 (C): N 125.114 125.114 125.455 -0.341 RESID 25 (C): HA 4.734 4.734 5.223 -0.489 RESID 25 (C): CB 40.398 40.398 26.172 14.226 RESID 25 (C): H 8.865 8.865 8.909 -0.044 RESID 26 (R): N 133.389 133.389 127.515 5.874 RESID 26 (R): HA 4.390 4.390 4.475 -0.085 RESID 26 (R): CA 54.995 54.995 54.300 0.695 RESID 26 (R): CB 32.513 32.513 33.457 -0.944 RESID 26 (R): H 9.517 9.517 9.204 0.313 RESID 27 (Y): N 122.855 122.855 118.793 4.062 RESID 27 (Y): HA 4.155 4.155 4.199 -0.044 RESID 27 (Y): CA 57.920 57.920 58.260 -0.340 RESID 27 (Y): CB 35.450 35.450 35.181 0.269 RESID 27 (Y): H 8.949 8.949 8.823 0.126 RESID 28 (G): N 102.916 102.916 103.175 -0.259 RESID 28 (G): CA 45.970 45.970 45.353 0.617 RESID 28 (G): H 8.327 8.327 8.715 -0.388 RESID 29 (K): N 122.470 122.470 118.186 4.284 RESID 29 (K): HA 5.082 5.082 4.697 0.385 RESID 29 (K): CA 54.715 54.715 54.855 -0.140 RESID 29 (K): CB 37.045 37.045 36.963 0.082 RESID 29 (K): H 7.926 7.926 7.616 0.310 RESID 30 (C): N 119.755 119.755 119.579 0.176 RESID 30 (C): HA 4.845 4.845 5.610 -0.765 RESID 30 (C): CA 54.492 54.492 57.400 -2.908 RESID 30 (C): CB 39.109 39.109 27.730 11.379 RESID 30 (C): H 8.812 8.812 8.253 0.559 RESID 31 (L): N 127.374 127.374 123.324 4.050 RESID 31 (L): HA 4.833 4.833 4.870 -0.037 RESID 31 (L): CB 45.992 45.992 44.245 1.747 RESID 31 (L): H 9.161 9.161 9.135 0.026 RESID 32 (V): N 119.330 119.330 119.711 -0.381 RESID 32 (V): HA 3.922 3.922 3.973 -0.051 RESID 32 (V): CA 64.622 64.622 61.700 2.922 RESID 32 (V): CB 32.244 32.244 31.036 1.208 RESID 32 (V): H 8.105 8.105 8.269 -0.164 N HA C CA CB H RESID 3 (G): -0.813 ----- ----- 2.385 ----- 0.915 RESID 4 (H): 10.171 -0.167 ----- -0.381 -3.044 1.897 RESID 5 (L): 1.874 -0.367 ----- 0.816 -0.862 0.082 RESID 6 (H): 2.958 -1.022 ----- 4.211 -1.708 1.560 RESID 7 (D): ----- -0.009 ----- 1.192 ----- 1.345 RESID 8 (P): ----- 0.432 ----- -0.304 0.336 ----- RESID 9 (C): 2.183 0.028 ----- -1.871 16.006 -0.168 RESID 10 (P): ----- 0.044 ----- 0.500 -0.065 ----- RESID 11 (N): -1.513 0.198 ----- -0.487 0.821 0.780 RESID 12 (D): 0.756 0.559 ----- 0.333 3.735 -0.493 RESID 13 (R): 0.596 -0.041 ----- ----- ----- 0.389 RESID 14 (P): ----- -0.160 ----- 1.051 0.781 ----- RESID 15 (G): 0.502 ----- ----- 0.270 ----- 0.181 RESID 16 (H): ----- -0.108 ----- -0.802 -2.331 0.909 RESID 17 (R): -0.720 0.139 ----- ----- ----- 0.477 RESID 18 (T): 3.196 0.184 ----- 0.529 ----- 1.134 RESID 19 (C): 3.948 -0.004 ----- -3.314 9.273 0.570 RESID 20 (C): 2.116 -0.109 ----- -5.021 10.065 1.332 RESID 21 (I): ----- -0.087 ----- 0.082 -1.330 -0.313 RESID 22 (G): -0.134 ----- ----- -0.951 ----- 0.041 RESID 23 (L): 2.511 -0.067 ----- -0.125 -2.163 0.643 RESID 24 (Q): 0.239 -0.038 ----- -0.825 -1.027 0.525 RESID 25 (C): -0.341 -0.489 ----- ----- 14.226 -0.044 RESID 26 (R): 5.874 -0.085 ----- 0.695 -0.944 0.313 RESID 27 (Y): 4.062 -0.044 ----- -0.340 0.269 0.126 RESID 28 (G): -0.259 ----- ----- 0.617 ----- -0.388 RESID 29 (K): 4.284 0.385 ----- -0.140 0.082 0.310 RESID 30 (C): 0.176 -0.765 ----- -2.908 11.379 0.559 RESID 31 (L): 4.050 -0.037 ----- ----- 1.747 0.026 RESID 32 (V): -0.381 -0.051 ----- 2.922 1.208 -0.164 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 25 Average Difference: -1.888 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 35 Average Difference: 0.015 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.959 ppm Count: 27 Average Difference: 0.217 +/- 1.984 ppm DATA CS_STAT_INFO CB RMS: 6.113 ppm Count: 22 Average Difference: -2.566 +/- 5.679 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 28 Average Difference: -0.480 +/- 0.609 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.608 0.481 RESID 2 (C): HA 4.868 4.868 4.783 0.085 RESID 2 (C): CA 53.969 53.969 57.787 -3.818 RESID 2 (C): H 8.734 8.734 8.442 0.292 RESID 3 (G): N 106.623 106.623 107.466 -0.843 RESID 3 (G): CA 46.423 46.423 44.036 2.387 RESID 3 (G): H 9.036 9.036 8.111 0.925 RESID 4 (H): N 126.621 126.621 116.447 10.174 RESID 4 (H): HA 4.329 4.329 4.498 -0.169 RESID 4 (H): CA 54.417 54.417 54.798 -0.381 RESID 4 (H): CB 28.913 28.913 31.964 -3.051 RESID 4 (H): H 9.430 9.430 7.535 1.895 RESID 5 (L): N 121.401 121.401 119.531 1.870 RESID 5 (L): HA 3.750 3.750 4.117 -0.367 RESID 5 (L): CA 57.547 57.547 56.732 0.815 RESID 5 (L): CB 41.455 41.455 42.314 -0.859 RESID 5 (L): H 8.382 8.382 8.301 0.081 RESID 6 (H): N 116.370 116.370 113.025 3.345 RESID 6 (H): HA 3.952 3.952 4.925 -0.973 RESID 6 (H): CA 58.529 58.529 55.065 3.464 RESID 6 (H): CB 26.798 26.798 28.218 -1.421 RESID 6 (H): H 9.611 9.611 8.179 1.432 RESID 7 (D): HA 4.954 4.954 4.928 0.026 RESID 7 (D): CA 53.346 53.346 52.251 1.095 RESID 7 (D): H 8.793 8.793 7.293 1.500 RESID 8 (P): HA 4.930 4.930 4.504 0.426 RESID 8 (P): CA 62.382 62.382 62.710 -0.328 RESID 8 (P): CB 33.046 33.046 32.690 0.356 RESID 9 (C): N 116.579 116.579 114.532 2.047 RESID 9 (C): HA 5.206 5.206 5.230 -0.024 RESID 9 (C): CA 54.550 54.550 56.462 -1.912 RESID 9 (C): CB 43.049 43.049 27.055 15.994 RESID 9 (C): H 8.235 8.235 8.473 -0.238 RESID 10 (P): HA 4.398 4.398 4.326 0.072 RESID 10 (P): CA 64.717 64.717 64.515 0.202 RESID 10 (P): CB 31.881 31.881 32.101 -0.220 RESID 11 (N): N 116.436 116.436 118.007 -1.571 RESID 11 (N): HA 4.934 4.934 4.758 0.176 RESID 11 (N): CA 52.383 52.383 52.653 -0.270 RESID 11 (N): CB 38.969 38.969 38.012 0.957 RESID 11 (N): H 8.901 8.901 8.200 0.701 RESID 12 (D): N 121.980 121.980 120.851 1.129 RESID 12 (D): HA 5.010 5.010 4.487 0.523 RESID 12 (D): CA 55.285 55.285 54.850 0.435 RESID 12 (D): CB 44.965 44.965 41.103 3.862 RESID 12 (D): H 7.045 7.045 7.499 -0.454 RESID 13 (R): N 124.183 124.183 123.610 0.573 RESID 13 (R): HA 4.837 4.837 4.881 -0.044 RESID 13 (R): H 8.214 8.214 7.834 0.380 RESID 14 (P): HA 4.207 4.207 4.377 -0.170 RESID 14 (P): CA 64.848 64.848 63.911 0.937 RESID 14 (P): CB 31.028 31.028 30.305 0.723 RESID 15 (G): N 113.652 113.652 113.129 0.523 RESID 15 (G): CA 45.236 45.236 44.926 0.310 RESID 15 (G): H 8.932 8.932 8.750 0.182 RESID 16 (H): HA 4.639 4.639 4.716 -0.077 RESID 16 (H): CA 55.195 55.195 56.290 -1.095 RESID 16 (H): CB 28.287 28.287 30.667 -2.380 RESID 16 (H): H 8.764 8.764 7.840 0.924 RESID 17 (R): N 123.881 123.881 124.581 -0.700 RESID 17 (R): HA 4.728 4.728 4.643 0.085 RESID 17 (R): H 8.632 8.632 8.146 0.486 RESID 18 (T): N 114.176 114.176 111.355 2.821 RESID 18 (T): HA 4.496 4.496 4.373 0.123 RESID 18 (T): CA 62.491 62.491 61.628 0.863 RESID 18 (T): H 9.527 9.527 8.434 1.093 RESID 19 (C): N 122.166 122.166 118.281 3.885 RESID 19 (C): HA 4.719 4.719 4.729 -0.010 RESID 19 (C): CA 55.494 55.494 58.628 -3.134 RESID 19 (C): CB 38.212 38.212 29.044 9.168 RESID 19 (C): H 8.132 8.132 7.606 0.526 RESID 20 (C): N 123.615 123.615 121.537 2.078 RESID 20 (C): HA 4.402 4.402 4.504 -0.102 RESID 20 (C): CA 54.301 54.301 59.199 -4.898 RESID 20 (C): CB 39.679 39.679 29.610 10.069 RESID 20 (C): H 10.015 10.015 8.678 1.337 RESID 21 (I): HA 3.886 3.886 3.964 -0.078 RESID 21 (I): CA 62.705 62.705 62.465 0.240 RESID 21 (I): CB 37.455 37.455 38.719 -1.264 RESID 21 (I): H 8.097 8.097 8.413 -0.316 RESID 22 (G): N 114.980 114.980 115.122 -0.142 RESID 22 (G): CA 44.422 44.422 45.381 -0.959 RESID 22 (G): H 8.717 8.717 8.677 0.040 RESID 23 (L): N 120.903 120.903 118.415 2.488 RESID 23 (L): HA 4.977 4.977 5.041 -0.064 RESID 23 (L): CA 53.254 53.254 53.361 -0.107 RESID 23 (L): CB 44.207 44.207 46.378 -2.171 RESID 23 (L): H 8.066 8.066 7.389 0.677 RESID 24 (Q): N 118.630 118.630 117.570 1.060 RESID 24 (Q): HA 4.532 4.532 4.605 -0.073 RESID 24 (Q): CA 53.746 53.746 54.639 -0.893 RESID 24 (Q): CB 32.443 32.443 33.389 -0.946 RESID 24 (Q): H 9.483 9.483 8.836 0.647 RESID 25 (C): N 125.114 125.114 125.442 -0.328 RESID 25 (C): HA 4.734 4.734 5.217 -0.483 RESID 25 (C): CB 40.398 40.398 26.008 14.390 RESID 25 (C): H 8.865 8.865 8.883 -0.018 RESID 26 (R): N 133.389 133.389 127.326 6.063 RESID 26 (R): HA 4.390 4.390 4.461 -0.071 RESID 26 (R): CA 54.995 54.995 54.096 0.899 RESID 26 (R): CB 32.513 32.513 33.458 -0.945 RESID 26 (R): H 9.517 9.517 9.206 0.311 RESID 27 (Y): N 122.855 122.855 118.939 3.916 RESID 27 (Y): HA 4.155 4.155 4.247 -0.092 RESID 27 (Y): CA 57.920 57.920 58.436 -0.516 RESID 27 (Y): CB 35.450 35.450 35.343 0.107 RESID 27 (Y): H 8.949 8.949 8.498 0.451 RESID 28 (G): N 102.916 102.916 103.294 -0.378 RESID 28 (G): CA 45.970 45.970 45.324 0.646 RESID 28 (G): H 8.327 8.327 8.740 -0.413 RESID 29 (K): N 122.470 122.470 118.183 4.287 RESID 29 (K): HA 5.082 5.082 4.701 0.381 RESID 29 (K): CA 54.715 54.715 54.869 -0.154 RESID 29 (K): CB 37.045 37.045 36.967 0.078 RESID 29 (K): H 7.926 7.926 7.618 0.308 RESID 30 (C): N 119.755 119.755 119.597 0.158 RESID 30 (C): HA 4.845 4.845 5.613 -0.768 RESID 30 (C): CA 54.492 54.492 57.400 -2.908 RESID 30 (C): CB 39.109 39.109 27.730 11.379 RESID 30 (C): H 8.812 8.812 8.255 0.557 RESID 31 (L): N 127.374 127.374 123.312 4.062 RESID 31 (L): HA 4.833 4.833 4.871 -0.038 RESID 31 (L): CB 45.992 45.992 44.311 1.681 RESID 31 (L): H 9.161 9.161 9.128 0.033 RESID 32 (V): N 119.330 119.330 119.562 -0.232 RESID 32 (V): HA 3.922 3.922 3.955 -0.033 RESID 32 (V): CA 64.622 64.622 62.236 2.386 RESID 32 (V): CB 32.244 32.244 31.267 0.977 RESID 32 (V): H 8.105 8.105 8.262 -0.157 N HA C CA CB H RESID 3 (G): -0.843 ----- ----- 2.387 ----- 0.925 RESID 4 (H): 10.174 -0.169 ----- -0.381 -3.051 1.895 RESID 5 (L): 1.870 -0.367 ----- 0.815 -0.859 0.081 RESID 6 (H): 3.345 -0.973 ----- 3.464 -1.421 1.432 RESID 7 (D): ----- 0.026 ----- 1.095 ----- 1.500 RESID 8 (P): ----- 0.426 ----- -0.328 0.356 ----- RESID 9 (C): 2.047 -0.024 ----- -1.912 15.994 -0.238 RESID 10 (P): ----- 0.072 ----- 0.202 -0.220 ----- RESID 11 (N): -1.571 0.176 ----- -0.270 0.957 0.701 RESID 12 (D): 1.129 0.523 ----- 0.435 3.862 -0.454 RESID 13 (R): 0.573 -0.044 ----- ----- ----- 0.380 RESID 14 (P): ----- -0.170 ----- 0.937 0.723 ----- RESID 15 (G): 0.523 ----- ----- 0.310 ----- 0.182 RESID 16 (H): ----- -0.077 ----- -1.095 -2.380 0.924 RESID 17 (R): -0.700 0.085 ----- ----- ----- 0.486 RESID 18 (T): 2.821 0.123 ----- 0.863 ----- 1.093 RESID 19 (C): 3.885 -0.010 ----- -3.134 9.168 0.526 RESID 20 (C): 2.078 -0.102 ----- -4.898 10.069 1.337 RESID 21 (I): ----- -0.078 ----- 0.240 -1.264 -0.316 RESID 22 (G): -0.142 ----- ----- -0.959 ----- 0.040 RESID 23 (L): 2.488 -0.064 ----- -0.107 -2.171 0.677 RESID 24 (Q): 1.060 -0.073 ----- -0.893 -0.946 0.647 RESID 25 (C): -0.328 -0.483 ----- ----- 14.390 -0.018 RESID 26 (R): 6.063 -0.071 ----- 0.899 -0.945 0.311 RESID 27 (Y): 3.916 -0.092 ----- -0.516 0.107 0.451 RESID 28 (G): -0.378 ----- ----- 0.646 ----- -0.413 RESID 29 (K): 4.287 0.381 ----- -0.154 0.078 0.308 RESID 30 (C): 0.158 -0.768 ----- -2.908 11.379 0.557 RESID 31 (L): 4.062 -0.038 ----- ----- 1.681 0.033 RESID 32 (V): -0.232 -0.033 ----- 2.386 0.977 -0.157 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 25 Average Difference: -1.871 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 35 Average Difference: 0.018 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.851 ppm Count: 27 Average Difference: 0.248 +/- 1.870 ppm DATA CS_STAT_INFO CB RMS: 6.120 ppm Count: 22 Average Difference: -2.568 +/- 5.686 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 28 Average Difference: -0.471 +/- 0.602 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.340 0.749 RESID 2 (C): HA 4.868 4.868 4.825 0.043 RESID 2 (C): CA 53.969 53.969 57.610 -3.641 RESID 2 (C): H 8.734 8.734 8.250 0.484 RESID 3 (G): N 106.623 106.623 107.482 -0.859 RESID 3 (G): CA 46.423 46.423 44.041 2.382 RESID 3 (G): H 9.036 9.036 8.121 0.915 RESID 4 (H): N 126.621 126.621 116.456 10.165 RESID 4 (H): HA 4.329 4.329 4.497 -0.168 RESID 4 (H): CA 54.417 54.417 54.800 -0.383 RESID 4 (H): CB 28.913 28.913 31.954 -3.042 RESID 4 (H): H 9.430 9.430 7.533 1.897 RESID 5 (L): N 121.401 121.401 119.527 1.874 RESID 5 (L): HA 3.750 3.750 4.118 -0.368 RESID 5 (L): CA 57.547 57.547 56.732 0.815 RESID 5 (L): CB 41.455 41.455 42.316 -0.861 RESID 5 (L): H 8.382 8.382 8.299 0.083 RESID 6 (H): N 116.370 116.370 113.426 2.944 RESID 6 (H): HA 3.952 3.952 4.974 -1.022 RESID 6 (H): CA 58.529 58.529 54.316 4.213 RESID 6 (H): CB 26.798 26.798 28.503 -1.705 RESID 6 (H): H 9.611 9.611 8.050 1.561 RESID 7 (D): HA 4.954 4.954 4.962 -0.008 RESID 7 (D): CA 53.346 53.346 52.160 1.186 RESID 7 (D): H 8.793 8.793 7.450 1.343 RESID 8 (P): HA 4.930 4.930 4.468 0.462 RESID 8 (P): CA 62.382 62.382 62.711 -0.329 RESID 8 (P): CB 33.046 33.046 32.812 0.234 RESID 9 (C): N 116.579 116.579 114.804 1.775 RESID 9 (C): HA 5.206 5.206 5.237 -0.031 RESID 9 (C): CA 54.550 54.550 56.274 -1.724 RESID 9 (C): CB 43.049 43.049 26.721 16.328 RESID 9 (C): H 8.235 8.235 8.336 -0.101 RESID 10 (P): HA 4.398 4.398 4.316 0.082 RESID 10 (P): CA 64.717 64.717 64.500 0.217 RESID 10 (P): CB 31.881 31.881 32.096 -0.215 RESID 11 (N): N 116.436 116.436 117.597 -1.161 RESID 11 (N): HA 4.934 4.934 4.724 0.210 RESID 11 (N): CA 52.383 52.383 52.677 -0.294 RESID 11 (N): CB 38.969 38.969 38.093 0.876 RESID 11 (N): H 8.901 8.901 8.192 0.709 RESID 12 (D): N 121.980 121.980 121.262 0.718 RESID 12 (D): HA 5.010 5.010 4.449 0.561 RESID 12 (D): CA 55.285 55.285 54.796 0.489 RESID 12 (D): CB 44.965 44.965 41.166 3.800 RESID 12 (D): H 7.045 7.045 7.533 -0.488 RESID 13 (R): N 124.183 124.183 123.410 0.773 RESID 13 (R): HA 4.837 4.837 4.869 -0.032 RESID 13 (R): H 8.214 8.214 7.811 0.403 RESID 14 (P): HA 4.207 4.207 4.372 -0.165 RESID 14 (P): CA 64.848 64.848 63.922 0.925 RESID 14 (P): CB 31.028 31.028 30.316 0.712 RESID 15 (G): N 113.652 113.652 113.093 0.559 RESID 15 (G): CA 45.236 45.236 44.976 0.260 RESID 15 (G): H 8.932 8.932 8.736 0.196 RESID 16 (H): HA 4.639 4.639 4.752 -0.113 RESID 16 (H): CA 55.195 55.195 55.849 -0.654 RESID 16 (H): CB 28.287 28.287 30.492 -2.205 RESID 16 (H): H 8.764 8.764 7.865 0.899 RESID 17 (R): N 123.881 123.881 124.854 -0.973 RESID 17 (R): HA 4.728 4.728 4.592 0.136 RESID 17 (R): H 8.632 8.632 8.153 0.479 RESID 18 (T): N 114.176 114.176 110.706 3.470 RESID 18 (T): HA 4.496 4.496 4.293 0.203 RESID 18 (T): CA 62.491 62.491 61.883 0.608 RESID 18 (T): H 9.527 9.527 8.366 1.161 RESID 19 (C): N 122.166 122.166 118.296 3.870 RESID 19 (C): HA 4.719 4.719 4.718 0.001 RESID 19 (C): CA 55.494 55.494 58.771 -3.277 RESID 19 (C): CB 38.212 38.212 28.952 9.260 RESID 19 (C): H 8.132 8.132 7.558 0.574 RESID 20 (C): N 123.615 123.615 121.597 2.018 RESID 20 (C): HA 4.402 4.402 4.520 -0.118 RESID 20 (C): CA 54.301 54.301 59.228 -4.927 RESID 20 (C): CB 39.679 39.679 29.596 10.084 RESID 20 (C): H 10.015 10.015 8.683 1.332 RESID 21 (I): HA 3.886 3.886 3.978 -0.092 RESID 21 (I): CA 62.705 62.705 62.459 0.246 RESID 21 (I): CB 37.455 37.455 38.739 -1.284 RESID 21 (I): H 8.097 8.097 8.426 -0.329 RESID 22 (G): N 114.980 114.980 115.109 -0.129 RESID 22 (G): CA 44.422 44.422 45.400 -0.978 RESID 22 (G): H 8.717 8.717 8.685 0.032 RESID 23 (L): N 120.903 120.903 118.477 2.426 RESID 23 (L): HA 4.977 4.977 5.058 -0.081 RESID 23 (L): CA 53.254 53.254 53.342 -0.088 RESID 23 (L): CB 44.207 44.207 46.294 -2.087 RESID 23 (L): H 8.066 8.066 7.417 0.649 RESID 24 (Q): N 118.630 118.630 118.460 0.170 RESID 24 (Q): HA 4.532 4.532 4.561 -0.029 RESID 24 (Q): CA 53.746 53.746 54.615 -0.869 RESID 24 (Q): CB 32.443 32.443 33.482 -1.039 RESID 24 (Q): H 9.483 9.483 9.004 0.479 RESID 25 (C): N 125.114 125.114 125.250 -0.136 RESID 25 (C): HA 4.734 4.734 5.229 -0.495 RESID 25 (C): CB 40.398 40.398 25.913 14.485 RESID 25 (C): H 8.865 8.865 8.889 -0.024 RESID 26 (R): N 133.389 133.389 127.819 5.570 RESID 26 (R): HA 4.390 4.390 4.483 -0.093 RESID 26 (R): CA 54.995 54.995 54.225 0.770 RESID 26 (R): CB 32.513 32.513 33.220 -0.707 RESID 26 (R): H 9.517 9.517 9.199 0.318 RESID 27 (Y): N 122.855 122.855 118.784 4.071 RESID 27 (Y): HA 4.155 4.155 4.208 -0.053 RESID 27 (Y): CA 57.920 57.920 58.303 -0.383 RESID 27 (Y): CB 35.450 35.450 35.113 0.337 RESID 27 (Y): H 8.949 8.949 8.766 0.183 RESID 28 (G): N 102.916 102.916 102.961 -0.045 RESID 28 (G): CA 45.970 45.970 45.337 0.633 RESID 28 (G): H 8.327 8.327 8.711 -0.384 RESID 29 (K): N 122.470 122.470 118.174 4.296 RESID 29 (K): HA 5.082 5.082 4.696 0.386 RESID 29 (K): CA 54.715 54.715 54.838 -0.123 RESID 29 (K): CB 37.045 37.045 36.966 0.079 RESID 29 (K): H 7.926 7.926 7.617 0.309 RESID 30 (C): N 119.755 119.755 119.609 0.146 RESID 30 (C): HA 4.845 4.845 5.605 -0.760 RESID 30 (C): CA 54.492 54.492 57.418 -2.926 RESID 30 (C): CB 39.109 39.109 27.709 11.400 RESID 30 (C): H 8.812 8.812 8.253 0.559 RESID 31 (L): N 127.374 127.374 123.233 4.141 RESID 31 (L): HA 4.833 4.833 4.885 -0.052 RESID 31 (L): CB 45.992 45.992 44.256 1.736 RESID 31 (L): H 9.161 9.161 9.144 0.017 RESID 32 (V): N 119.330 119.330 119.820 -0.490 RESID 32 (V): HA 3.922 3.922 3.890 0.032 RESID 32 (V): CA 64.622 64.622 62.820 1.802 RESID 32 (V): CB 32.244 32.244 31.145 1.099 RESID 32 (V): H 8.105 8.105 8.311 -0.206 N HA C CA CB H RESID 3 (G): -0.859 ----- ----- 2.382 ----- 0.915 RESID 4 (H): 10.165 -0.168 ----- -0.383 -3.042 1.897 RESID 5 (L): 1.874 -0.368 ----- 0.815 -0.861 0.083 RESID 6 (H): 2.944 -1.022 ----- 4.213 -1.705 1.561 RESID 7 (D): ----- -0.008 ----- 1.186 ----- 1.343 RESID 8 (P): ----- 0.462 ----- -0.329 0.234 ----- RESID 9 (C): 1.775 -0.031 ----- -1.724 16.328 -0.101 RESID 10 (P): ----- 0.082 ----- 0.217 -0.215 ----- RESID 11 (N): -1.161 0.210 ----- -0.294 0.876 0.709 RESID 12 (D): 0.718 0.561 ----- 0.489 3.800 -0.488 RESID 13 (R): 0.773 -0.032 ----- ----- ----- 0.403 RESID 14 (P): ----- -0.165 ----- 0.925 0.712 ----- RESID 15 (G): 0.559 ----- ----- 0.260 ----- 0.196 RESID 16 (H): ----- -0.113 ----- -0.654 -2.205 0.899 RESID 17 (R): -0.973 0.136 ----- ----- ----- 0.479 RESID 18 (T): 3.470 0.203 ----- 0.608 ----- 1.161 RESID 19 (C): 3.870 0.001 ----- -3.277 9.260 0.574 RESID 20 (C): 2.018 -0.118 ----- -4.927 10.084 1.332 RESID 21 (I): ----- -0.092 ----- 0.246 -1.284 -0.329 RESID 22 (G): -0.129 ----- ----- -0.978 ----- 0.032 RESID 23 (L): 2.426 -0.081 ----- -0.088 -2.087 0.649 RESID 24 (Q): 0.170 -0.029 ----- -0.869 -1.039 0.479 RESID 25 (C): -0.136 -0.495 ----- ----- 14.485 -0.024 RESID 26 (R): 5.570 -0.093 ----- 0.770 -0.707 0.318 RESID 27 (Y): 4.071 -0.053 ----- -0.383 0.337 0.183 RESID 28 (G): -0.045 ----- ----- 0.633 ----- -0.384 RESID 29 (K): 4.296 0.386 ----- -0.123 0.079 0.309 RESID 30 (C): 0.146 -0.760 ----- -2.926 11.400 0.559 RESID 31 (L): 4.141 -0.052 ----- ----- 1.736 0.017 RESID 32 (V): -0.490 0.032 ----- 1.802 1.099 -0.206 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 25 Average Difference: -1.838 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 35 Average Difference: 0.014 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 27 Average Difference: 0.224 +/- 1.886 ppm DATA CS_STAT_INFO CB RMS: 6.176 ppm Count: 22 Average Difference: -2.604 +/- 5.733 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 28 Average Difference: -0.466 +/- 0.601 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 116.989 0.100 RESID 2 (C): HA 4.868 4.868 4.771 0.097 RESID 2 (C): CA 53.969 53.969 57.701 -3.732 RESID 2 (C): H 8.734 8.734 8.033 0.701 RESID 3 (G): N 106.623 106.623 107.272 -0.649 RESID 3 (G): CA 46.423 46.423 44.163 2.260 RESID 3 (G): H 9.036 9.036 8.179 0.857 RESID 4 (H): N 126.621 126.621 116.589 10.032 RESID 4 (H): HA 4.329 4.329 4.507 -0.178 RESID 4 (H): CA 54.417 54.417 54.918 -0.501 RESID 4 (H): CB 28.913 28.913 31.993 -3.080 RESID 4 (H): H 9.430 9.430 7.556 1.874 RESID 5 (L): N 121.401 121.401 119.527 1.874 RESID 5 (L): HA 3.750 3.750 4.126 -0.376 RESID 5 (L): CA 57.547 57.547 56.763 0.784 RESID 5 (L): CB 41.455 41.455 42.321 -0.866 RESID 5 (L): H 8.382 8.382 8.303 0.079 RESID 6 (H): N 116.370 116.370 113.510 2.860 RESID 6 (H): HA 3.952 3.952 5.003 -1.051 RESID 6 (H): CA 58.529 58.529 54.273 4.256 RESID 6 (H): CB 26.798 26.798 28.534 -1.736 RESID 6 (H): H 9.611 9.611 8.038 1.573 RESID 7 (D): HA 4.954 4.954 4.964 -0.010 RESID 7 (D): CA 53.346 53.346 52.234 1.112 RESID 7 (D): H 8.793 8.793 7.485 1.308 RESID 8 (P): HA 4.930 4.930 4.507 0.423 RESID 8 (P): CA 62.382 62.382 62.762 -0.380 RESID 8 (P): CB 33.046 33.046 32.541 0.505 RESID 9 (C): N 116.579 116.579 115.940 0.639 RESID 9 (C): HA 5.206 5.206 5.277 -0.071 RESID 9 (C): CA 54.550 54.550 56.364 -1.814 RESID 9 (C): CB 43.049 43.049 26.977 16.073 RESID 9 (C): H 8.235 8.235 8.488 -0.253 RESID 10 (P): HA 4.398 4.398 4.319 0.079 RESID 10 (P): CA 64.717 64.717 64.454 0.263 RESID 10 (P): CB 31.881 31.881 32.084 -0.203 RESID 11 (N): N 116.436 116.436 117.550 -1.114 RESID 11 (N): HA 4.934 4.934 4.721 0.213 RESID 11 (N): CA 52.383 52.383 52.710 -0.327 RESID 11 (N): CB 38.969 38.969 38.121 0.848 RESID 11 (N): H 8.901 8.901 8.204 0.697 RESID 12 (D): N 121.980 121.980 121.239 0.741 RESID 12 (D): HA 5.010 5.010 4.453 0.557 RESID 12 (D): CA 55.285 55.285 55.031 0.254 RESID 12 (D): CB 44.965 44.965 41.160 3.805 RESID 12 (D): H 7.045 7.045 7.516 -0.471 RESID 13 (R): N 124.183 124.183 125.102 -0.919 RESID 13 (R): HA 4.837 4.837 4.819 0.018 RESID 13 (R): H 8.214 8.214 7.806 0.408 RESID 14 (P): HA 4.207 4.207 4.346 -0.139 RESID 14 (P): CA 64.848 64.848 63.758 1.089 RESID 14 (P): CB 31.028 31.028 30.228 0.800 RESID 15 (G): N 113.652 113.652 112.998 0.654 RESID 15 (G): CA 45.236 45.236 44.888 0.348 RESID 15 (G): H 8.932 8.932 8.644 0.288 RESID 16 (H): HA 4.639 4.639 4.730 -0.091 RESID 16 (H): CA 55.195 55.195 55.847 -0.652 RESID 16 (H): CB 28.287 28.287 31.164 -2.877 RESID 16 (H): H 8.764 8.764 7.881 0.883 RESID 17 (R): N 123.881 123.881 123.252 0.629 RESID 17 (R): HA 4.728 4.728 4.658 0.070 RESID 17 (R): H 8.632 8.632 8.239 0.393 RESID 18 (T): N 114.176 114.176 110.773 3.403 RESID 18 (T): HA 4.496 4.496 4.444 0.052 RESID 18 (T): CA 62.491 62.491 62.036 0.455 RESID 18 (T): H 9.527 9.527 8.452 1.075 RESID 19 (C): N 122.166 122.166 118.331 3.835 RESID 19 (C): HA 4.719 4.719 4.768 -0.049 RESID 19 (C): CA 55.494 55.494 58.856 -3.362 RESID 19 (C): CB 38.212 38.212 29.110 9.102 RESID 19 (C): H 8.132 8.132 7.661 0.471 RESID 20 (C): N 123.615 123.615 121.057 2.558 RESID 20 (C): HA 4.402 4.402 4.533 -0.131 RESID 20 (C): CA 54.301 54.301 59.257 -4.956 RESID 20 (C): CB 39.679 39.679 29.881 9.799 RESID 20 (C): H 10.015 10.015 8.672 1.343 RESID 21 (I): HA 3.886 3.886 4.020 -0.134 RESID 21 (I): CA 62.705 62.705 63.294 -0.589 RESID 21 (I): CB 37.455 37.455 38.575 -1.120 RESID 21 (I): H 8.097 8.097 8.773 -0.676 RESID 22 (G): N 114.980 114.980 115.233 -0.253 RESID 22 (G): CA 44.422 44.422 45.142 -0.720 RESID 22 (G): H 8.717 8.717 8.549 0.168 RESID 23 (L): N 120.903 120.903 118.379 2.524 RESID 23 (L): HA 4.977 4.977 4.979 -0.002 RESID 23 (L): CA 53.254 53.254 53.460 -0.206 RESID 23 (L): CB 44.207 44.207 46.377 -2.170 RESID 23 (L): H 8.066 8.066 7.478 0.588 RESID 24 (Q): N 118.630 118.630 118.246 0.384 RESID 24 (Q): HA 4.532 4.532 4.584 -0.052 RESID 24 (Q): CA 53.746 53.746 54.665 -0.919 RESID 24 (Q): CB 32.443 32.443 33.454 -1.011 RESID 24 (Q): H 9.483 9.483 8.842 0.641 RESID 25 (C): N 125.114 125.114 125.572 -0.458 RESID 25 (C): HA 4.734 4.734 5.244 -0.510 RESID 25 (C): CB 40.398 40.398 26.036 14.362 RESID 25 (C): H 8.865 8.865 8.871 -0.006 RESID 26 (R): N 133.389 133.389 127.226 6.163 RESID 26 (R): HA 4.390 4.390 4.489 -0.099 RESID 26 (R): CA 54.995 54.995 54.169 0.826 RESID 26 (R): CB 32.513 32.513 33.415 -0.902 RESID 26 (R): H 9.517 9.517 9.180 0.337 RESID 27 (Y): N 122.855 122.855 118.865 3.990 RESID 27 (Y): HA 4.155 4.155 4.192 -0.037 RESID 27 (Y): CA 57.920 57.920 58.182 -0.262 RESID 27 (Y): CB 35.450 35.450 35.378 0.072 RESID 27 (Y): H 8.949 8.949 8.834 0.115 RESID 28 (G): N 102.916 102.916 103.400 -0.484 RESID 28 (G): CA 45.970 45.970 45.443 0.527 RESID 28 (G): H 8.327 8.327 8.734 -0.407 RESID 29 (K): N 122.470 122.470 118.216 4.254 RESID 29 (K): HA 5.082 5.082 4.701 0.381 RESID 29 (K): CA 54.715 54.715 54.892 -0.177 RESID 29 (K): CB 37.045 37.045 36.989 0.056 RESID 29 (K): H 7.926 7.926 7.615 0.311 RESID 30 (C): N 119.755 119.755 119.902 -0.147 RESID 30 (C): HA 4.845 4.845 5.577 -0.732 RESID 30 (C): CA 54.492 54.492 57.518 -3.026 RESID 30 (C): CB 39.109 39.109 27.589 11.520 RESID 30 (C): H 8.812 8.812 8.277 0.535 RESID 31 (L): N 127.374 127.374 123.358 4.016 RESID 31 (L): HA 4.833 4.833 4.886 -0.053 RESID 31 (L): CB 45.992 45.992 44.518 1.474 RESID 31 (L): H 9.161 9.161 9.147 0.014 RESID 32 (V): N 119.330 119.330 119.740 -0.410 RESID 32 (V): HA 3.922 3.922 3.923 -0.001 RESID 32 (V): CA 64.622 64.622 62.263 2.359 RESID 32 (V): CB 32.244 32.244 32.155 0.089 RESID 32 (V): H 8.105 8.105 8.316 -0.211 N HA C CA CB H RESID 3 (G): -0.649 ----- ----- 2.260 ----- 0.857 RESID 4 (H): 10.032 -0.178 ----- -0.501 -3.080 1.874 RESID 5 (L): 1.874 -0.376 ----- 0.784 -0.866 0.079 RESID 6 (H): 2.860 -1.051 ----- 4.256 -1.736 1.573 RESID 7 (D): ----- -0.010 ----- 1.112 ----- 1.308 RESID 8 (P): ----- 0.423 ----- -0.380 0.505 ----- RESID 9 (C): 0.639 -0.071 ----- -1.814 16.073 -0.253 RESID 10 (P): ----- 0.079 ----- 0.263 -0.203 ----- RESID 11 (N): -1.114 0.213 ----- -0.327 0.848 0.697 RESID 12 (D): 0.741 0.557 ----- 0.254 3.805 -0.471 RESID 13 (R): -0.919 0.018 ----- ----- ----- 0.408 RESID 14 (P): ----- -0.139 ----- 1.089 0.800 ----- RESID 15 (G): 0.654 ----- ----- 0.348 ----- 0.288 RESID 16 (H): ----- -0.091 ----- -0.652 -2.877 0.883 RESID 17 (R): 0.629 0.070 ----- ----- ----- 0.393 RESID 18 (T): 3.403 0.052 ----- 0.455 ----- 1.075 RESID 19 (C): 3.835 -0.049 ----- -3.362 9.102 0.471 RESID 20 (C): 2.558 -0.131 ----- -4.956 9.799 1.343 RESID 21 (I): ----- -0.134 ----- -0.589 -1.120 -0.676 RESID 22 (G): -0.253 ----- ----- -0.720 ----- 0.168 RESID 23 (L): 2.524 -0.002 ----- -0.206 -2.170 0.588 RESID 24 (Q): 0.384 -0.052 ----- -0.919 -1.011 0.641 RESID 25 (C): -0.458 -0.510 ----- ----- 14.362 -0.006 RESID 26 (R): 6.163 -0.099 ----- 0.826 -0.902 0.337 RESID 27 (Y): 3.990 -0.037 ----- -0.262 0.072 0.115 RESID 28 (G): -0.484 ----- ----- 0.527 ----- -0.407 RESID 29 (K): 4.254 0.381 ----- -0.177 0.056 0.311 RESID 30 (C): -0.147 -0.732 ----- -3.026 11.520 0.535 RESID 31 (L): 4.016 -0.053 ----- ----- 1.474 0.014 RESID 32 (V): -0.410 -0.001 ----- 2.359 0.089 -0.211 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 25 Average Difference: -1.769 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 35 Average Difference: 0.006 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.908 ppm Count: 27 Average Difference: 0.263 +/- 1.926 ppm DATA CS_STAT_INFO CB RMS: 6.119 ppm Count: 22 Average Difference: -2.479 +/- 5.726 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 28 Average Difference: -0.451 +/- 0.618 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.089 117.089 117.212 -0.123 RESID 2 (C): HA 4.868 4.868 4.774 0.094 RESID 2 (C): CA 53.969 53.969 57.579 -3.610 RESID 2 (C): H 8.734 8.734 8.482 0.252 RESID 3 (G): N 106.623 106.623 107.402 -0.779 RESID 3 (G): CA 46.423 46.423 44.152 2.271 RESID 3 (G): H 9.036 9.036 8.243 0.793 RESID 4 (H): N 126.621 126.621 116.579 10.042 RESID 4 (H): HA 4.329 4.329 4.500 -0.171 RESID 4 (H): CA 54.417 54.417 54.911 -0.494 RESID 4 (H): CB 28.913 28.913 31.979 -3.066 RESID 4 (H): H 9.430 9.430 7.540 1.890 RESID 5 (L): N 121.401 121.401 119.509 1.892 RESID 5 (L): HA 3.750 3.750 4.120 -0.370 RESID 5 (L): CA 57.547 57.547 56.740 0.807 RESID 5 (L): CB 41.455 41.455 42.332 -0.877 RESID 5 (L): H 8.382 8.382 8.296 0.086 RESID 6 (H): N 116.370 116.370 113.018 3.352 RESID 6 (H): HA 3.952 3.952 5.008 -1.056 RESID 6 (H): CA 58.529 58.529 54.594 3.935 RESID 6 (H): CB 26.798 26.798 28.423 -1.625 RESID 6 (H): H 9.611 9.611 8.141 1.470 RESID 7 (D): HA 4.954 4.954 4.895 0.059 RESID 7 (D): CA 53.346 53.346 52.139 1.207 RESID 7 (D): H 8.793 8.793 7.276 1.517 RESID 8 (P): HA 4.930 4.930 4.469 0.461 RESID 8 (P): CA 62.382 62.382 62.718 -0.336 RESID 8 (P): CB 33.046 33.046 32.713 0.333 RESID 9 (C): N 116.579 116.579 115.761 0.818 RESID 9 (C): HA 5.206 5.206 5.261 -0.055 RESID 9 (C): CA 54.550 54.550 56.158 -1.608 RESID 9 (C): CB 43.049 43.049 26.681 16.368 RESID 9 (C): H 8.235 8.235 8.312 -0.077 RESID 10 (P): HA 4.398 4.398 4.322 0.076 RESID 10 (P): CA 64.717 64.717 64.509 0.208 RESID 10 (P): CB 31.881 31.881 32.084 -0.203 RESID 11 (N): N 116.436 116.436 117.554 -1.118 RESID 11 (N): HA 4.934 4.934 4.739 0.195 RESID 11 (N): CA 52.383 52.383 52.682 -0.299 RESID 11 (N): CB 38.969 38.969 38.023 0.946 RESID 11 (N): H 8.901 8.901 8.213 0.688 RESID 12 (D): N 121.980 121.980 121.209 0.771 RESID 12 (D): HA 5.010 5.010 4.422 0.588 RESID 12 (D): CA 55.285 55.285 55.039 0.246 RESID 12 (D): CB 44.965 44.965 41.229 3.736 RESID 12 (D): H 7.045 7.045 7.508 -0.463 RESID 13 (R): N 124.183 124.183 125.014 -0.831 RESID 13 (R): HA 4.837 4.837 4.812 0.025 RESID 13 (R): H 8.214 8.214 7.774 0.440 RESID 14 (P): HA 4.207 4.207 4.368 -0.161 RESID 14 (P): CA 64.848 64.848 63.783 1.065 RESID 14 (P): CB 31.028 31.028 30.260 0.768 RESID 15 (G): N 113.652 113.652 113.113 0.539 RESID 15 (G): CA 45.236 45.236 44.952 0.284 RESID 15 (G): H 8.932 8.932 8.747 0.185 RESID 16 (H): HA 4.639 4.639 4.739 -0.100 RESID 16 (H): CA 55.195 55.195 56.115 -0.920 RESID 16 (H): CB 28.287 28.287 30.622 -2.335 RESID 16 (H): H 8.764 8.764 7.855 0.909 RESID 17 (R): N 123.881 123.881 124.608 -0.727 RESID 17 (R): HA 4.728 4.728 4.588 0.140 RESID 17 (R): H 8.632 8.632 8.118 0.514 RESID 18 (T): N 114.176 114.176 110.731 3.445 RESID 18 (T): HA 4.496 4.496 4.332 0.164 RESID 18 (T): CA 62.491 62.491 61.948 0.543 RESID 18 (T): H 9.527 9.527 8.378 1.149 RESID 19 (C): N 122.166 122.166 118.285 3.881 RESID 19 (C): HA 4.719 4.719 4.730 -0.011 RESID 19 (C): CA 55.494 55.494 58.810 -3.316 RESID 19 (C): CB 38.212 38.212 28.912 9.300 RESID 19 (C): H 8.132 8.132 7.568 0.564 RESID 20 (C): N 123.615 123.615 121.471 2.144 RESID 20 (C): HA 4.402 4.402 4.490 -0.088 RESID 20 (C): CA 54.301 54.301 59.413 -5.112 RESID 20 (C): CB 39.679 39.679 29.745 9.934 RESID 20 (C): H 10.015 10.015 8.669 1.346 RESID 21 (I): HA 3.886 3.886 4.018 -0.132 RESID 21 (I): CA 62.705 62.705 63.316 -0.611 RESID 21 (I): CB 37.455 37.455 38.632 -1.177 RESID 21 (I): H 8.097 8.097 8.737 -0.640 RESID 22 (G): N 114.980 114.980 115.059 -0.079 RESID 22 (G): CA 44.422 44.422 45.178 -0.756 RESID 22 (G): H 8.717 8.717 8.545 0.172 RESID 23 (L): N 120.903 120.903 118.178 2.725 RESID 23 (L): HA 4.977 4.977 4.999 -0.022 RESID 23 (L): CA 53.254 53.254 53.368 -0.114 RESID 23 (L): CB 44.207 44.207 46.261 -2.054 RESID 23 (L): H 8.066 8.066 7.453 0.613 RESID 24 (Q): N 118.630 118.630 117.616 1.014 RESID 24 (Q): HA 4.532 4.532 4.580 -0.048 RESID 24 (Q): CA 53.746 53.746 54.632 -0.886 RESID 24 (Q): CB 32.443 32.443 33.316 -0.873 RESID 24 (Q): H 9.483 9.483 8.762 0.721 RESID 25 (C): N 125.114 125.114 125.323 -0.209 RESID 25 (C): HA 4.734 4.734 5.293 -0.559 RESID 25 (C): CB 40.398 40.398 26.246 14.152 RESID 25 (C): H 8.865 8.865 8.871 -0.006 RESID 26 (R): N 133.389 133.389 127.961 5.428 RESID 26 (R): HA 4.390 4.390 4.481 -0.091 RESID 26 (R): CA 54.995 54.995 54.557 0.438 RESID 26 (R): CB 32.513 32.513 33.735 -1.222 RESID 26 (R): H 9.517 9.517 9.217 0.300 RESID 27 (Y): N 122.855 122.855 119.054 3.801 RESID 27 (Y): HA 4.155 4.155 4.246 -0.091 RESID 27 (Y): CA 57.920 57.920 58.435 -0.515 RESID 27 (Y): CB 35.450 35.450 35.350 0.100 RESID 27 (Y): H 8.949 8.949 8.498 0.451 RESID 28 (G): N 102.916 102.916 103.405 -0.489 RESID 28 (G): CA 45.970 45.970 45.296 0.674 RESID 28 (G): H 8.327 8.327 8.734 -0.407 RESID 29 (K): N 122.470 122.470 118.224 4.246 RESID 29 (K): HA 5.082 5.082 4.693 0.389 RESID 29 (K): CA 54.715 54.715 54.820 -0.105 RESID 29 (K): CB 37.045 37.045 36.969 0.076 RESID 29 (K): H 7.926 7.926 7.621 0.305 RESID 30 (C): N 119.755 119.755 119.703 0.052 RESID 30 (C): HA 4.845 4.845 5.597 -0.752 RESID 30 (C): CA 54.492 54.492 57.482 -2.990 RESID 30 (C): CB 39.109 39.109 27.628 11.480 RESID 30 (C): H 8.812 8.812 8.268 0.544 RESID 31 (L): N 127.374 127.374 123.336 4.038 RESID 31 (L): HA 4.833 4.833 4.882 -0.049 RESID 31 (L): CB 45.992 45.992 44.528 1.464 RESID 31 (L): H 9.161 9.161 9.146 0.015 RESID 32 (V): N 119.330 119.330 120.067 -0.737 RESID 32 (V): HA 3.922 3.922 3.983 -0.061 RESID 32 (V): CA 64.622 64.622 62.117 2.505 RESID 32 (V): CB 32.244 32.244 32.067 0.177 RESID 32 (V): H 8.105 8.105 8.292 -0.187 N HA C CA CB H RESID 3 (G): -0.779 ----- ----- 2.271 ----- 0.793 RESID 4 (H): 10.042 -0.171 ----- -0.494 -3.066 1.890 RESID 5 (L): 1.892 -0.370 ----- 0.807 -0.877 0.086 RESID 6 (H): 3.352 -1.056 ----- 3.935 -1.625 1.470 RESID 7 (D): ----- 0.059 ----- 1.207 ----- 1.517 RESID 8 (P): ----- 0.461 ----- -0.336 0.333 ----- RESID 9 (C): 0.818 -0.055 ----- -1.608 16.368 -0.077 RESID 10 (P): ----- 0.076 ----- 0.208 -0.203 ----- RESID 11 (N): -1.118 0.195 ----- -0.299 0.946 0.688 RESID 12 (D): 0.771 0.588 ----- 0.246 3.736 -0.463 RESID 13 (R): -0.831 0.025 ----- ----- ----- 0.440 RESID 14 (P): ----- -0.161 ----- 1.065 0.768 ----- RESID 15 (G): 0.539 ----- ----- 0.284 ----- 0.185 RESID 16 (H): ----- -0.100 ----- -0.920 -2.335 0.909 RESID 17 (R): -0.727 0.140 ----- ----- ----- 0.514 RESID 18 (T): 3.445 0.164 ----- 0.543 ----- 1.149 RESID 19 (C): 3.881 -0.011 ----- -3.316 9.300 0.564 RESID 20 (C): 2.144 -0.088 ----- -5.112 9.934 1.346 RESID 21 (I): ----- -0.132 ----- -0.611 -1.177 -0.640 RESID 22 (G): -0.079 ----- ----- -0.756 ----- 0.172 RESID 23 (L): 2.725 -0.022 ----- -0.114 -2.054 0.613 RESID 24 (Q): 1.014 -0.048 ----- -0.886 -0.873 0.721 RESID 25 (C): -0.209 -0.559 ----- ----- 14.152 -0.006 RESID 26 (R): 5.428 -0.091 ----- 0.438 -1.222 0.300 RESID 27 (Y): 3.801 -0.091 ----- -0.515 0.100 0.451 RESID 28 (G): -0.489 ----- ----- 0.674 ----- -0.407 RESID 29 (K): 4.246 0.389 ----- -0.105 0.076 0.305 RESID 30 (C): 0.052 -0.752 ----- -2.990 11.480 0.544 RESID 31 (L): 4.038 -0.049 ----- ----- 1.464 0.015 RESID 32 (V): -0.737 -0.061 ----- 2.505 0.177 -0.187 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 25 Average Difference: -1.724 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 35 Average Difference: 0.004 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.888 ppm Count: 27 Average Difference: 0.277 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 6.139 ppm Count: 22 Average Difference: -2.518 +/- 5.730 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 28 Average Difference: -0.469 +/- 0.616 ppm