For BMRB entry 26062: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.550 0.027 RESID 2 (L): CA 55.390 55.390 54.265 1.125 RESID 2 (L): CB 42.546 42.546 42.888 -0.342 RESID 2 (L): H 8.436 8.436 8.013 0.423 RESID 3 (C): HA 4.791 4.791 4.862 -0.071 RESID 3 (C): H 7.923 7.923 9.216 -1.293 RESID 4 (S): HA 4.474 4.474 4.270 0.204 RESID 4 (S): CA 58.958 58.958 60.319 -1.361 RESID 4 (S): CB 64.696 64.696 63.658 1.038 RESID 4 (S): H 8.911 8.911 8.738 0.173 RESID 5 (E): HA 4.495 4.495 4.362 0.133 RESID 5 (E): CA 54.435 54.435 55.767 -1.331 RESID 5 (E): CB 30.458 30.458 30.839 -0.381 RESID 5 (E): H 8.046 8.046 8.121 -0.075 RESID 6 (N): HA 4.270 4.270 4.488 -0.218 RESID 6 (N): CA 56.623 56.623 55.619 1.004 RESID 6 (N): CB 38.041 38.041 38.651 -0.610 RESID 6 (N): H 8.956 8.956 8.646 0.310 RESID 7 (G): CA 46.005 46.005 44.105 1.900 RESID 7 (G): H 8.465 8.465 8.256 0.209 RESID 8 (D): HA 4.620 4.620 4.590 0.030 RESID 8 (D): CB 41.111 41.111 41.136 -0.025 RESID 8 (D): H 7.611 7.611 7.689 -0.078 RESID 9 (C): HA 4.904 4.904 4.177 0.727 RESID 9 (C): CB 39.884 39.884 26.974 12.910 RESID 9 (C): H 7.872 7.872 8.254 -0.382 RESID 10 (A): HA 4.249 4.249 4.470 -0.221 RESID 10 (A): CA 51.715 51.715 51.205 0.510 RESID 10 (A): CB 19.509 19.509 20.474 -0.965 RESID 10 (A): H 7.784 7.784 7.550 0.234 RESID 11 (A): HA 4.001 4.001 4.044 -0.043 RESID 11 (A): CA 54.117 54.117 54.671 -0.554 RESID 11 (A): CB 18.276 18.276 18.351 -0.075 RESID 11 (A): H 8.179 8.179 8.525 -0.346 RESID 12 (D): HA 4.379 4.379 4.737 -0.358 RESID 12 (D): CA 52.855 52.855 54.811 -1.956 RESID 12 (D): CB 37.491 37.491 40.736 -3.245 RESID 12 (D): H 8.150 8.150 8.690 -0.540 RESID 13 (E): HA 4.906 4.906 4.319 0.587 RESID 13 (E): CA 54.279 54.279 56.485 -2.206 RESID 13 (E): CB 33.587 33.587 31.005 2.582 RESID 13 (E): H 7.644 7.644 7.840 -0.196 RESID 14 (C): HA 4.836 4.836 5.394 -0.558 RESID 14 (C): CA 52.564 52.564 57.673 -5.109 RESID 14 (C): CB 42.391 42.391 29.394 12.997 RESID 14 (C): H 8.562 8.562 8.567 -0.005 RESID 15 (C): HA 4.790 4.790 5.434 -0.644 RESID 15 (C): CA 55.772 55.772 57.572 -1.800 RESID 15 (C): CB 39.212 39.212 30.836 8.376 RESID 15 (C): H 9.017 9.017 9.159 -0.142 RESID 16 (V): HA 4.475 4.475 4.474 0.001 RESID 16 (V): CA 60.302 60.302 61.767 -1.465 RESID 16 (V): CB 35.546 35.546 36.233 -0.686 RESID 16 (V): H 8.676 8.676 8.183 0.493 RESID 17 (D): HA 4.957 4.957 4.740 0.217 RESID 17 (D): CA 53.339 53.339 54.469 -1.130 RESID 17 (D): CB 38.756 38.756 41.058 -2.302 RESID 17 (D): H 8.606 8.606 8.546 0.060 RESID 18 (T): HA 4.370 4.370 4.616 -0.246 RESID 18 (T): CA 61.552 61.552 60.406 1.146 RESID 18 (T): CB 70.647 70.647 70.322 0.326 RESID 18 (T): H 8.762 8.762 8.753 0.009 RESID 19 (V): HA 4.361 4.361 4.178 0.183 RESID 19 (V): CA 61.921 61.921 62.289 -0.368 RESID 19 (V): CB 33.067 33.067 32.631 0.436 RESID 19 (V): H 8.147 8.147 8.311 -0.164 RESID 20 (F): HA 4.732 4.732 4.923 -0.191 RESID 20 (F): CA 56.978 56.978 57.992 -1.014 RESID 20 (F): CB 40.819 40.819 39.048 1.771 RESID 20 (F): H 8.802 8.802 8.366 0.436 RESID 21 (E): HA 4.016 4.016 4.495 -0.479 RESID 21 (E): CA 55.899 55.899 55.155 0.744 RESID 21 (E): CB 27.990 27.990 31.554 -3.564 RESID 21 (E): H 8.366 8.366 7.085 1.281 RESID 22 (G): CA 46.383 46.383 44.978 1.405 RESID 22 (G): H 8.456 8.456 8.415 0.041 RESID 23 (D): HA 4.603 4.603 4.547 0.056 RESID 23 (D): CA 52.907 52.907 55.609 -2.702 RESID 23 (D): CB 38.630 38.630 40.924 -2.294 RESID 23 (D): H 8.244 8.244 8.186 0.058 RESID 24 (M): HA 4.571 4.571 4.473 0.098 RESID 24 (M): CA 55.181 55.181 54.451 0.730 RESID 24 (M): CB 31.917 31.917 35.278 -3.361 RESID 24 (M): H 7.990 7.990 7.269 0.721 RESID 25 (V): HA 4.501 4.501 4.270 0.231 RESID 25 (V): CA 61.914 61.914 61.090 0.824 RESID 25 (V): CB 33.464 33.464 34.137 -0.673 RESID 25 (V): H 8.361 8.361 8.325 0.036 RESID 26 (T): HA 4.490 4.490 4.731 -0.241 RESID 26 (T): CA 60.630 60.630 61.254 -0.624 RESID 26 (T): CB 70.718 70.718 71.112 -0.394 RESID 26 (T): H 8.547 8.547 8.418 0.129 RESID 27 (R): HA 5.107 5.107 4.709 0.398 RESID 27 (R): CA 55.546 55.546 55.015 0.531 RESID 27 (R): CB 32.316 32.316 33.948 -1.632 RESID 27 (R): H 8.225 8.225 8.668 -0.443 RESID 28 (S): HA 4.889 4.889 4.793 0.096 RESID 28 (S): CA 57.534 57.534 57.592 -0.058 RESID 28 (S): CB 66.541 66.541 65.654 0.887 RESID 28 (S): H 8.680 8.680 8.466 0.214 RESID 29 (C): HA 5.114 5.114 5.066 0.048 RESID 29 (C): CA 54.668 54.668 58.983 -4.315 RESID 29 (C): CB 39.889 39.889 30.503 9.386 RESID 29 (C): H 8.181 8.181 8.531 -0.350 RESID 30 (E): HA 4.691 4.691 4.676 0.015 RESID 30 (E): CA 54.092 54.092 54.522 -0.430 RESID 30 (E): CB 31.967 31.967 32.271 -0.304 RESID 30 (E): H 9.198 9.198 8.405 0.793 RESID 31 (K): HA 4.409 4.409 4.674 -0.265 RESID 31 (K): CA 57.022 57.022 54.808 2.214 RESID 31 (K): CB 32.905 32.905 33.148 -0.243 RESID 31 (K): H 8.735 8.735 8.414 0.321 RESID 32 (T): HA 4.358 4.358 4.272 0.086 RESID 32 (T): CA 61.434 61.434 62.483 -1.049 RESID 32 (T): CB 69.840 69.840 68.652 1.188 RESID 32 (T): H 8.279 8.279 8.446 -0.167 RESID 33 (T): HA 4.338 4.338 4.402 -0.064 RESID 33 (T): CA 61.694 61.694 61.803 -0.109 RESID 33 (T): CB 69.959 69.959 71.339 -1.380 RESID 33 (T): H 8.149 8.149 7.957 0.192 RESID 34 (G): CA 45.205 45.205 46.437 -1.232 RESID 34 (G): H 8.243 8.243 8.726 -0.483 RESID 35 (N): HA 4.549 4.549 5.002 -0.453 RESID 35 (N): CA 53.289 53.289 52.116 1.173 RESID 35 (N): CB 38.557 38.557 40.205 -1.648 RESID 35 (N): H 8.240 8.240 8.576 -0.336 RESID 36 (F): HA 4.581 4.581 4.455 0.126 RESID 36 (F): CA 57.806 57.806 59.117 -1.310 RESID 36 (F): CB 39.259 39.259 39.729 -0.470 RESID 36 (F): H 8.068 8.068 8.643 -0.575 RESID 37 (T): HA 4.110 4.110 4.588 -0.478 RESID 37 (T): CA 62.448 62.448 60.666 1.782 RESID 37 (T): CB 69.437 69.437 70.519 -1.082 RESID 37 (T): H 8.046 8.046 8.101 -0.055 RESID 38 (E): HA 4.351 4.351 4.535 -0.184 RESID 38 (E): CA 54.983 54.983 55.733 -0.750 RESID 38 (E): CB 32.685 32.685 31.066 1.619 RESID 38 (E): H 7.775 7.775 8.453 -0.678 RESID 39 (C): HA 4.799 4.799 4.561 0.238 RESID 39 (C): CA 53.291 53.291 56.067 -2.776 RESID 39 (C): CB 38.357 38.357 26.077 12.280 RESID 39 (C): H 8.545 8.545 8.446 0.099 RESID 40 (P): HA 4.351 4.351 4.478 -0.127 RESID 40 (P): CA 63.300 63.300 63.058 0.242 RESID 40 (P): CB 32.052 32.052 32.309 -0.258 RESID 41 (G): CA 45.145 45.145 45.209 -0.064 RESID 41 (G): H 8.401 8.401 8.470 -0.069 RESID 42 (L): HA 4.353 4.353 4.624 -0.271 RESID 42 (L): CA 54.989 54.989 54.681 0.308 RESID 42 (L): CB 42.701 42.701 43.677 -0.976 RESID 42 (L): H 8.090 8.090 7.408 0.682 RESID 43 (T): HA 4.505 4.505 4.548 -0.043 RESID 43 (T): CA 59.856 59.856 60.201 -0.345 RESID 43 (T): CB 69.670 69.670 69.041 0.629 RESID 43 (T): H 8.103 8.103 8.247 -0.144 RESID 44 (P): HA 4.354 4.354 4.527 -0.173 RESID 44 (P): CA 63.143 63.143 63.048 0.095 RESID 44 (P): CB 32.082 32.082 31.776 0.306 RESID 45 (I): HA 4.042 4.042 3.822 0.220 RESID 45 (I): CA 61.070 61.070 61.676 -0.606 RESID 45 (I): CB 38.895 38.895 37.696 1.199 RESID 45 (I): H 8.129 8.129 7.510 0.619 N HA C CA CB H RESID 3 (C): ----- -0.071 ----- ----- ----- -1.293 RESID 4 (S): ----- 0.204 ----- -1.361 1.038 0.173 RESID 5 (E): ----- 0.133 ----- -1.331 -0.381 -0.075 RESID 6 (N): ----- -0.218 ----- 1.004 -0.610 0.310 RESID 7 (G): ----- ----- ----- 1.900 ----- 0.209 RESID 8 (D): ----- 0.030 ----- ----- -0.025 -0.078 RESID 9 (C): ----- 0.727 ----- ----- 12.910 -0.382 RESID 10 (A): ----- -0.221 ----- 0.510 -0.965 0.234 RESID 11 (A): ----- -0.043 ----- -0.554 -0.075 -0.346 RESID 12 (D): ----- -0.358 ----- -1.956 -3.245 -0.540 RESID 13 (E): ----- 0.587 ----- -2.206 2.582 -0.196 RESID 14 (C): ----- -0.558 ----- -5.109 12.997 -0.005 RESID 15 (C): ----- -0.644 ----- -1.800 8.376 -0.142 RESID 16 (V): ----- 0.001 ----- -1.465 -0.686 0.493 RESID 17 (D): ----- 0.217 ----- -1.130 -2.302 0.060 RESID 18 (T): ----- -0.246 ----- 1.146 0.326 0.009 RESID 19 (V): ----- 0.183 ----- -0.368 0.436 -0.164 RESID 20 (F): ----- -0.191 ----- -1.014 1.771 0.436 RESID 21 (E): ----- -0.479 ----- 0.744 -3.564 1.281 RESID 22 (G): ----- ----- ----- 1.405 ----- 0.041 RESID 23 (D): ----- 0.056 ----- -2.702 -2.294 0.058 RESID 24 (M): ----- 0.098 ----- 0.730 -3.361 0.721 RESID 25 (V): ----- 0.231 ----- 0.824 -0.673 0.036 RESID 26 (T): ----- -0.241 ----- -0.624 -0.394 0.129 RESID 27 (R): ----- 0.398 ----- 0.531 -1.632 -0.443 RESID 28 (S): ----- 0.096 ----- -0.058 0.887 0.214 RESID 29 (C): ----- 0.048 ----- -4.315 9.386 -0.350 RESID 30 (E): ----- 0.015 ----- -0.430 -0.304 0.793 RESID 31 (K): ----- -0.265 ----- 2.214 -0.243 0.321 RESID 32 (T): ----- 0.086 ----- -1.049 1.188 -0.167 RESID 33 (T): ----- -0.064 ----- -0.109 -1.380 0.192 RESID 34 (G): ----- ----- ----- -1.232 ----- -0.483 RESID 35 (N): ----- -0.453 ----- 1.173 -1.648 -0.336 RESID 36 (F): ----- 0.126 ----- -1.310 -0.470 -0.575 RESID 37 (T): ----- -0.478 ----- 1.782 -1.082 -0.055 RESID 38 (E): ----- -0.184 ----- -0.750 1.619 -0.678 RESID 39 (C): ----- 0.238 ----- -2.776 12.280 0.099 RESID 40 (P): ----- -0.127 ----- 0.242 -0.258 ----- RESID 41 (G): ----- ----- ----- -0.064 ----- -0.069 RESID 42 (L): ----- -0.271 ----- 0.308 -0.976 0.682 RESID 43 (T): ----- -0.043 ----- -0.345 0.629 -0.144 RESID 44 (P): ----- -0.173 ----- 0.095 0.306 ----- RESID 45 (I): ----- 0.220 ----- -0.606 1.199 0.619 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 48 Average Difference: 0.041 +/- 0.295 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: 1.617 ppm Count: 41 Average Difference: 0.462 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 4.297 ppm Count: 39 Average Difference: -1.052 +/- 4.221 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 42 Average Difference: -0.024 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.283 0.294 RESID 2 (L): CA 55.390 55.390 56.385 -0.995 RESID 2 (L): CB 42.546 42.546 42.428 0.118 RESID 2 (L): H 8.436 8.436 8.381 0.055 RESID 3 (C): HA 4.791 4.791 4.534 0.257 RESID 3 (C): H 7.923 7.923 8.322 -0.399 RESID 4 (S): HA 4.474 4.474 4.186 0.288 RESID 4 (S): CA 58.958 58.958 60.871 -1.913 RESID 4 (S): CB 64.696 64.696 63.634 1.062 RESID 4 (S): H 8.911 8.911 9.348 -0.437 RESID 5 (E): HA 4.495 4.495 4.379 0.116 RESID 5 (E): CA 54.435 54.435 54.855 -0.420 RESID 5 (E): CB 30.458 30.458 30.795 -0.337 RESID 5 (E): H 8.046 8.046 7.669 0.377 RESID 6 (N): HA 4.270 4.270 4.549 -0.279 RESID 6 (N): CA 56.623 56.623 55.575 1.048 RESID 6 (N): CB 38.041 38.041 38.730 -0.689 RESID 6 (N): H 8.956 8.956 8.659 0.297 RESID 7 (G): CA 46.005 46.005 43.949 2.057 RESID 7 (G): H 8.465 8.465 8.005 0.460 RESID 8 (D): HA 4.620 4.620 4.449 0.171 RESID 8 (D): CB 41.111 41.111 41.212 -0.101 RESID 8 (D): H 7.611 7.611 8.091 -0.480 RESID 9 (C): HA 4.904 4.904 4.289 0.615 RESID 9 (C): CB 39.884 39.884 27.099 12.785 RESID 9 (C): H 7.872 7.872 8.065 -0.193 RESID 10 (A): HA 4.249 4.249 4.372 -0.123 RESID 10 (A): CA 51.715 51.715 51.500 0.215 RESID 10 (A): CB 19.509 19.509 20.518 -1.009 RESID 10 (A): H 7.784 7.784 7.323 0.461 RESID 11 (A): HA 4.001 4.001 4.092 -0.091 RESID 11 (A): CA 54.117 54.117 54.711 -0.594 RESID 11 (A): CB 18.276 18.276 18.940 -0.664 RESID 11 (A): H 8.179 8.179 8.501 -0.322 RESID 12 (D): HA 4.379 4.379 4.576 -0.197 RESID 12 (D): CA 52.855 52.855 55.133 -2.279 RESID 12 (D): CB 37.491 37.491 40.442 -2.951 RESID 12 (D): H 8.150 8.150 8.619 -0.469 RESID 13 (E): HA 4.906 4.906 4.480 0.426 RESID 13 (E): CA 54.279 54.279 56.089 -1.810 RESID 13 (E): CB 33.587 33.587 31.054 2.533 RESID 13 (E): H 7.644 7.644 8.066 -0.422 RESID 14 (C): HA 4.836 4.836 5.241 -0.405 RESID 14 (C): CA 52.564 52.564 57.541 -4.977 RESID 14 (C): CB 42.391 42.391 29.179 13.212 RESID 14 (C): H 8.562 8.562 8.530 0.032 RESID 15 (C): HA 4.790 4.790 5.388 -0.598 RESID 15 (C): CA 55.772 55.772 58.131 -2.359 RESID 15 (C): CB 39.212 39.212 30.142 9.070 RESID 15 (C): H 9.017 9.017 9.040 -0.023 RESID 16 (V): HA 4.475 4.475 4.595 -0.120 RESID 16 (V): CA 60.302 60.302 60.840 -0.538 RESID 16 (V): CB 35.546 35.546 36.166 -0.620 RESID 16 (V): H 8.676 8.676 8.822 -0.146 RESID 17 (D): HA 4.957 4.957 4.951 0.006 RESID 17 (D): CA 53.339 53.339 53.235 0.104 RESID 17 (D): CB 38.756 38.756 42.601 -3.845 RESID 17 (D): H 8.606 8.606 8.524 0.082 RESID 18 (T): HA 4.370 4.370 4.800 -0.430 RESID 18 (T): CA 61.552 61.552 60.396 1.156 RESID 18 (T): CB 70.647 70.647 71.643 -0.996 RESID 18 (T): H 8.762 8.762 9.039 -0.277 RESID 19 (V): HA 4.361 4.361 4.077 0.284 RESID 19 (V): CA 61.921 61.921 62.298 -0.377 RESID 19 (V): CB 33.067 33.067 32.891 0.176 RESID 19 (V): H 8.147 8.147 8.330 -0.183 RESID 20 (F): HA 4.732 4.732 4.841 -0.109 RESID 20 (F): CA 56.978 56.978 58.172 -1.194 RESID 20 (F): CB 40.819 40.819 38.885 1.934 RESID 20 (F): H 8.802 8.802 8.232 0.570 RESID 21 (E): HA 4.016 4.016 4.502 -0.486 RESID 21 (E): CA 55.899 55.899 55.292 0.607 RESID 21 (E): CB 27.990 27.990 31.589 -3.599 RESID 21 (E): H 8.366 8.366 7.401 0.965 RESID 22 (G): CA 46.383 46.383 45.036 1.347 RESID 22 (G): H 8.456 8.456 8.430 0.026 RESID 23 (D): HA 4.603 4.603 4.559 0.044 RESID 23 (D): CA 52.907 52.907 55.598 -2.691 RESID 23 (D): CB 38.630 38.630 40.928 -2.298 RESID 23 (D): H 8.244 8.244 8.214 0.030 RESID 24 (M): HA 4.571 4.571 4.484 0.087 RESID 24 (M): CA 55.181 55.181 54.411 0.770 RESID 24 (M): CB 31.917 31.917 35.521 -3.604 RESID 24 (M): H 7.990 7.990 7.280 0.710 RESID 25 (V): HA 4.501 4.501 4.236 0.265 RESID 25 (V): CA 61.914 61.914 61.042 0.872 RESID 25 (V): CB 33.464 33.464 34.762 -1.298 RESID 25 (V): H 8.361 8.361 8.312 0.049 RESID 26 (T): HA 4.490 4.490 4.787 -0.297 RESID 26 (T): CA 60.630 60.630 61.176 -0.546 RESID 26 (T): CB 70.718 70.718 70.317 0.401 RESID 26 (T): H 8.547 8.547 8.291 0.256 RESID 27 (R): HA 5.107 5.107 4.986 0.121 RESID 27 (R): CA 55.546 55.546 54.555 0.991 RESID 27 (R): CB 32.316 32.316 33.687 -1.371 RESID 27 (R): H 8.225 8.225 8.508 -0.283 RESID 28 (S): HA 4.889 4.889 4.847 0.042 RESID 28 (S): CA 57.534 57.534 57.250 0.284 RESID 28 (S): CB 66.541 66.541 67.000 -0.459 RESID 28 (S): H 8.680 8.680 8.656 0.024 RESID 29 (C): HA 5.114 5.114 5.039 0.075 RESID 29 (C): CA 54.668 54.668 58.495 -3.827 RESID 29 (C): CB 39.889 39.889 29.454 10.435 RESID 29 (C): H 8.181 8.181 8.774 -0.593 RESID 30 (E): HA 4.691 4.691 4.425 0.266 RESID 30 (E): CA 54.092 54.092 55.479 -1.387 RESID 30 (E): CB 31.967 31.967 31.204 0.763 RESID 30 (E): H 9.198 9.198 8.467 0.731 RESID 31 (K): HA 4.409 4.409 4.529 -0.120 RESID 31 (K): CA 57.022 57.022 54.603 2.419 RESID 31 (K): CB 32.905 32.905 34.723 -1.818 RESID 31 (K): H 8.735 8.735 8.292 0.443 RESID 32 (T): HA 4.358 4.358 4.135 0.223 RESID 32 (T): CA 61.434 61.434 63.375 -1.941 RESID 32 (T): CB 69.840 69.840 68.901 0.939 RESID 32 (T): H 8.279 8.279 8.310 -0.031 RESID 33 (T): HA 4.338 4.338 4.536 -0.198 RESID 33 (T): CA 61.694 61.694 61.346 0.348 RESID 33 (T): CB 69.959 69.959 69.639 0.320 RESID 33 (T): H 8.149 8.149 8.041 0.108 RESID 34 (G): CA 45.205 45.205 46.098 -0.893 RESID 34 (G): H 8.243 8.243 8.779 -0.536 RESID 35 (N): HA 4.549 4.549 4.935 -0.386 RESID 35 (N): CA 53.289 53.289 52.212 1.077 RESID 35 (N): CB 38.557 38.557 40.978 -2.421 RESID 35 (N): H 8.240 8.240 8.151 0.089 RESID 36 (F): HA 4.581 4.581 4.714 -0.133 RESID 36 (F): CA 57.806 57.806 59.032 -1.226 RESID 36 (F): CB 39.259 39.259 39.785 -0.526 RESID 36 (F): H 8.068 8.068 8.831 -0.763 RESID 37 (T): HA 4.110 4.110 4.664 -0.554 RESID 37 (T): CA 62.448 62.448 60.662 1.786 RESID 37 (T): CB 69.437 69.437 70.926 -1.489 RESID 37 (T): H 8.046 8.046 8.513 -0.467 RESID 38 (E): HA 4.351 4.351 4.596 -0.245 RESID 38 (E): CA 54.983 54.983 55.285 -0.302 RESID 38 (E): CB 32.685 32.685 31.648 1.037 RESID 38 (E): H 7.775 7.775 8.239 -0.464 RESID 39 (C): HA 4.799 4.799 4.670 0.129 RESID 39 (C): CA 53.291 53.291 56.198 -2.907 RESID 39 (C): CB 38.357 38.357 25.983 12.374 RESID 39 (C): H 8.545 8.545 8.546 -0.001 RESID 40 (P): HA 4.351 4.351 4.529 -0.178 RESID 40 (P): CA 63.300 63.300 62.919 0.381 RESID 40 (P): CB 32.052 32.052 32.677 -0.625 RESID 41 (G): CA 45.145 45.145 45.789 -0.644 RESID 41 (G): H 8.401 8.401 8.462 -0.061 RESID 42 (L): HA 4.353 4.353 4.557 -0.204 RESID 42 (L): CA 54.989 54.989 53.909 1.080 RESID 42 (L): CB 42.701 42.701 43.640 -0.939 RESID 42 (L): H 8.090 8.090 7.481 0.609 RESID 43 (T): HA 4.505 4.505 4.545 -0.040 RESID 43 (T): CA 59.856 59.856 60.143 -0.287 RESID 43 (T): CB 69.670 69.670 69.087 0.583 RESID 43 (T): H 8.103 8.103 8.255 -0.152 RESID 44 (P): HA 4.354 4.354 4.437 -0.083 RESID 44 (P): CA 63.143 63.143 63.765 -0.622 RESID 44 (P): CB 32.082 32.082 31.755 0.327 RESID 45 (I): HA 4.042 4.042 3.770 0.272 RESID 45 (I): CA 61.070 61.070 62.673 -1.603 RESID 45 (I): CB 38.895 38.895 37.981 0.914 RESID 45 (I): H 8.129 8.129 7.880 0.249 N HA C CA CB H RESID 3 (C): ----- 0.257 ----- ----- ----- -0.399 RESID 4 (S): ----- 0.288 ----- -1.913 1.062 -0.437 RESID 5 (E): ----- 0.116 ----- -0.420 -0.337 0.377 RESID 6 (N): ----- -0.279 ----- 1.048 -0.689 0.297 RESID 7 (G): ----- ----- ----- 2.057 ----- 0.460 RESID 8 (D): ----- 0.171 ----- ----- -0.101 -0.480 RESID 9 (C): ----- 0.615 ----- ----- 12.785 -0.193 RESID 10 (A): ----- -0.123 ----- 0.215 -1.009 0.461 RESID 11 (A): ----- -0.091 ----- -0.594 -0.664 -0.322 RESID 12 (D): ----- -0.197 ----- -2.279 -2.951 -0.469 RESID 13 (E): ----- 0.426 ----- -1.810 2.533 -0.422 RESID 14 (C): ----- -0.405 ----- -4.977 13.212 0.032 RESID 15 (C): ----- -0.598 ----- -2.359 9.070 -0.023 RESID 16 (V): ----- -0.120 ----- -0.538 -0.620 -0.146 RESID 17 (D): ----- 0.006 ----- 0.104 -3.845 0.082 RESID 18 (T): ----- -0.430 ----- 1.156 -0.996 -0.277 RESID 19 (V): ----- 0.284 ----- -0.377 0.176 -0.183 RESID 20 (F): ----- -0.109 ----- -1.194 1.934 0.570 RESID 21 (E): ----- -0.486 ----- 0.607 -3.599 0.965 RESID 22 (G): ----- ----- ----- 1.347 ----- 0.026 RESID 23 (D): ----- 0.044 ----- -2.691 -2.298 0.030 RESID 24 (M): ----- 0.087 ----- 0.770 -3.604 0.710 RESID 25 (V): ----- 0.265 ----- 0.872 -1.298 0.049 RESID 26 (T): ----- -0.297 ----- -0.546 0.401 0.256 RESID 27 (R): ----- 0.121 ----- 0.991 -1.371 -0.283 RESID 28 (S): ----- 0.042 ----- 0.284 -0.459 0.024 RESID 29 (C): ----- 0.075 ----- -3.827 10.435 -0.593 RESID 30 (E): ----- 0.266 ----- -1.387 0.763 0.731 RESID 31 (K): ----- -0.120 ----- 2.419 -1.818 0.443 RESID 32 (T): ----- 0.223 ----- -1.941 0.939 -0.031 RESID 33 (T): ----- -0.198 ----- 0.348 0.320 0.108 RESID 34 (G): ----- ----- ----- -0.893 ----- -0.536 RESID 35 (N): ----- -0.386 ----- 1.077 -2.421 0.089 RESID 36 (F): ----- -0.133 ----- -1.226 -0.526 -0.763 RESID 37 (T): ----- -0.554 ----- 1.786 -1.489 -0.467 RESID 38 (E): ----- -0.245 ----- -0.302 1.037 -0.464 RESID 39 (C): ----- 0.129 ----- -2.907 12.374 -0.001 RESID 40 (P): ----- -0.178 ----- 0.381 -0.625 ----- RESID 41 (G): ----- ----- ----- -0.644 ----- -0.061 RESID 42 (L): ----- -0.204 ----- 1.080 -0.939 0.609 RESID 43 (T): ----- -0.040 ----- -0.287 0.583 -0.152 RESID 44 (P): ----- -0.083 ----- -0.622 0.327 ----- RESID 45 (I): ----- 0.272 ----- -1.603 0.914 0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 48 Average Difference: 0.030 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 41 Average Difference: 0.483 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 4.451 ppm Count: 39 Average Difference: -0.957 +/- 4.403 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 42 Average Difference: 0.002 +/- 0.404 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.473 0.104 RESID 2 (L): CA 55.390 55.390 54.245 1.145 RESID 2 (L): CB 42.546 42.546 42.954 -0.408 RESID 2 (L): H 8.436 8.436 7.866 0.570 RESID 3 (C): HA 4.791 4.791 4.592 0.199 RESID 3 (C): H 7.923 7.923 8.926 -1.003 RESID 4 (S): HA 4.474 4.474 4.205 0.269 RESID 4 (S): CA 58.958 58.958 60.751 -1.793 RESID 4 (S): CB 64.696 64.696 63.724 0.972 RESID 4 (S): H 8.911 8.911 9.096 -0.185 RESID 5 (E): HA 4.495 4.495 4.391 0.104 RESID 5 (E): CA 54.435 54.435 54.781 -0.346 RESID 5 (E): CB 30.458 30.458 31.005 -0.547 RESID 5 (E): H 8.046 8.046 7.676 0.370 RESID 6 (N): HA 4.270 4.270 4.547 -0.277 RESID 6 (N): CA 56.623 56.623 55.472 1.151 RESID 6 (N): CB 38.041 38.041 38.712 -0.672 RESID 6 (N): H 8.956 8.956 8.658 0.298 RESID 7 (G): CA 46.005 46.005 43.918 2.087 RESID 7 (G): H 8.465 8.465 7.970 0.495 RESID 8 (D): HA 4.620 4.620 4.424 0.196 RESID 8 (D): CB 41.111 41.111 41.211 -0.100 RESID 8 (D): H 7.611 7.611 7.966 -0.355 RESID 9 (C): HA 4.904 4.904 4.307 0.597 RESID 9 (C): CB 39.884 39.884 27.217 12.667 RESID 9 (C): H 7.872 7.872 8.063 -0.191 RESID 10 (A): HA 4.249 4.249 4.337 -0.088 RESID 10 (A): CA 51.715 51.715 51.475 0.240 RESID 10 (A): CB 19.509 19.509 20.320 -0.810 RESID 10 (A): H 7.784 7.784 7.229 0.555 RESID 11 (A): HA 4.001 4.001 4.091 -0.090 RESID 11 (A): CA 54.117 54.117 54.746 -0.629 RESID 11 (A): CB 18.276 18.276 18.493 -0.217 RESID 11 (A): H 8.179 8.179 8.612 -0.433 RESID 12 (D): HA 4.379 4.379 4.618 -0.239 RESID 12 (D): CA 52.855 52.855 55.120 -2.265 RESID 12 (D): CB 37.491 37.491 40.585 -3.094 RESID 12 (D): H 8.150 8.150 8.701 -0.551 RESID 13 (E): HA 4.906 4.906 4.509 0.397 RESID 13 (E): CA 54.279 54.279 56.389 -2.110 RESID 13 (E): CB 33.587 33.587 31.086 2.501 RESID 13 (E): H 7.644 7.644 8.041 -0.397 RESID 14 (C): HA 4.836 4.836 5.558 -0.722 RESID 14 (C): CA 52.564 52.564 56.064 -3.500 RESID 14 (C): CB 42.391 42.391 29.979 12.412 RESID 14 (C): H 8.562 8.562 8.589 -0.027 RESID 15 (C): HA 4.790 4.790 5.265 -0.475 RESID 15 (C): CA 55.772 55.772 58.713 -2.941 RESID 15 (C): CB 39.212 39.212 29.606 9.606 RESID 15 (C): H 9.017 9.017 8.620 0.397 RESID 16 (V): HA 4.475 4.475 4.538 -0.063 RESID 16 (V): CA 60.302 60.302 61.076 -0.774 RESID 16 (V): CB 35.546 35.546 35.694 -0.148 RESID 16 (V): H 8.676 8.676 8.764 -0.088 RESID 17 (D): HA 4.957 4.957 4.918 0.039 RESID 17 (D): CA 53.339 53.339 53.557 -0.218 RESID 17 (D): CB 38.756 38.756 41.486 -2.730 RESID 17 (D): H 8.606 8.606 8.522 0.084 RESID 18 (T): HA 4.370 4.370 4.794 -0.424 RESID 18 (T): CA 61.552 61.552 60.266 1.286 RESID 18 (T): CB 70.647 70.647 70.738 -0.091 RESID 18 (T): H 8.762 8.762 8.802 -0.040 RESID 19 (V): HA 4.361 4.361 4.026 0.335 RESID 19 (V): CA 61.921 61.921 62.284 -0.363 RESID 19 (V): CB 33.067 33.067 32.834 0.233 RESID 19 (V): H 8.147 8.147 8.407 -0.260 RESID 20 (F): HA 4.732 4.732 4.885 -0.153 RESID 20 (F): CA 56.978 56.978 58.120 -1.143 RESID 20 (F): CB 40.819 40.819 38.928 1.891 RESID 20 (F): H 8.802 8.802 8.180 0.622 RESID 21 (E): HA 4.016 4.016 4.523 -0.507 RESID 21 (E): CA 55.899 55.899 55.348 0.551 RESID 21 (E): CB 27.990 27.990 31.503 -3.513 RESID 21 (E): H 8.366 8.366 7.559 0.807 RESID 22 (G): CA 46.383 46.383 45.072 1.312 RESID 22 (G): H 8.456 8.456 8.436 0.020 RESID 23 (D): HA 4.603 4.603 4.560 0.043 RESID 23 (D): CA 52.907 52.907 55.652 -2.745 RESID 23 (D): CB 38.630 38.630 40.934 -2.304 RESID 23 (D): H 8.244 8.244 8.222 0.022 RESID 24 (M): HA 4.571 4.571 4.575 -0.004 RESID 24 (M): CA 55.181 55.181 54.664 0.517 RESID 24 (M): CB 31.917 31.917 35.419 -3.502 RESID 24 (M): H 7.990 7.990 7.338 0.652 RESID 25 (V): HA 4.501 4.501 4.364 0.137 RESID 25 (V): CA 61.914 61.914 59.659 2.255 RESID 25 (V): CB 33.464 33.464 34.386 -0.922 RESID 25 (V): H 8.361 8.361 8.084 0.277 RESID 26 (T): HA 4.490 4.490 4.708 -0.218 RESID 26 (T): CA 60.630 60.630 61.525 -0.895 RESID 26 (T): CB 70.718 70.718 71.321 -0.603 RESID 26 (T): H 8.547 8.547 8.247 0.300 RESID 27 (R): HA 5.107 5.107 4.887 0.220 RESID 27 (R): CA 55.546 55.546 54.860 0.686 RESID 27 (R): CB 32.316 32.316 33.938 -1.622 RESID 27 (R): H 8.225 8.225 8.607 -0.382 RESID 28 (S): HA 4.889 4.889 4.726 0.163 RESID 28 (S): CA 57.534 57.534 57.279 0.255 RESID 28 (S): CB 66.541 66.541 66.078 0.463 RESID 28 (S): H 8.680 8.680 8.487 0.193 RESID 29 (C): HA 5.114 5.114 4.980 0.134 RESID 29 (C): CA 54.668 54.668 57.743 -3.075 RESID 29 (C): CB 39.889 39.889 27.869 12.020 RESID 29 (C): H 8.181 8.181 8.824 -0.643 RESID 30 (E): HA 4.691 4.691 4.217 0.474 RESID 30 (E): CA 54.092 54.092 56.407 -2.315 RESID 30 (E): CB 31.967 31.967 30.312 1.655 RESID 30 (E): H 9.198 9.198 8.602 0.596 RESID 31 (K): HA 4.409 4.409 4.718 -0.309 RESID 31 (K): CA 57.022 57.022 55.101 1.921 RESID 31 (K): CB 32.905 32.905 35.775 -2.870 RESID 31 (K): H 8.735 8.735 8.258 0.477 RESID 32 (T): HA 4.358 4.358 4.814 -0.456 RESID 32 (T): CA 61.434 61.434 61.218 0.216 RESID 32 (T): CB 69.840 69.840 69.679 0.161 RESID 32 (T): H 8.279 8.279 9.011 -0.732 RESID 33 (T): HA 4.338 4.338 4.436 -0.098 RESID 33 (T): CA 61.694 61.694 62.054 -0.360 RESID 33 (T): CB 69.959 69.959 69.112 0.847 RESID 33 (T): H 8.149 8.149 8.207 -0.058 RESID 34 (G): CA 45.205 45.205 45.294 -0.088 RESID 34 (G): H 8.243 8.243 8.416 -0.173 RESID 35 (N): HA 4.549 4.549 4.844 -0.295 RESID 35 (N): CA 53.289 53.289 52.175 1.114 RESID 35 (N): CB 38.557 38.557 40.244 -1.687 RESID 35 (N): H 8.240 8.240 7.798 0.442 RESID 36 (F): HA 4.581 4.581 4.771 -0.190 RESID 36 (F): CA 57.806 57.806 57.709 0.097 RESID 36 (F): CB 39.259 39.259 41.007 -1.748 RESID 36 (F): H 8.068 8.068 8.752 -0.684 RESID 37 (T): HA 4.110 4.110 4.621 -0.511 RESID 37 (T): CA 62.448 62.448 60.586 1.862 RESID 37 (T): CB 69.437 69.437 69.692 -0.255 RESID 37 (T): H 8.046 8.046 8.709 -0.663 RESID 38 (E): HA 4.351 4.351 4.821 -0.470 RESID 38 (E): CA 54.983 54.983 55.956 -0.973 RESID 38 (E): CB 32.685 32.685 30.640 2.045 RESID 38 (E): H 7.775 7.775 8.522 -0.747 RESID 39 (C): HA 4.799 4.799 4.318 0.481 RESID 39 (C): CA 53.291 53.291 57.654 -4.363 RESID 39 (C): CB 38.357 38.357 25.929 12.428 RESID 39 (C): H 8.545 8.545 8.284 0.261 RESID 40 (P): HA 4.351 4.351 4.459 -0.108 RESID 40 (P): CA 63.300 63.300 63.108 0.191 RESID 40 (P): CB 32.052 32.052 32.425 -0.373 RESID 41 (G): CA 45.145 45.145 45.776 -0.631 RESID 41 (G): H 8.401 8.401 8.485 -0.084 RESID 42 (L): HA 4.353 4.353 4.587 -0.234 RESID 42 (L): CA 54.989 54.989 53.873 1.116 RESID 42 (L): CB 42.701 42.701 43.802 -1.101 RESID 42 (L): H 8.090 8.090 7.443 0.647 RESID 43 (T): HA 4.505 4.505 4.633 -0.128 RESID 43 (T): CA 59.856 59.856 59.648 0.208 RESID 43 (T): CB 69.670 69.670 69.193 0.477 RESID 43 (T): H 8.103 8.103 8.198 -0.095 RESID 44 (P): HA 4.354 4.354 4.366 -0.012 RESID 44 (P): CA 63.143 63.143 64.415 -1.272 RESID 44 (P): CB 32.082 32.082 31.718 0.364 RESID 45 (I): HA 4.042 4.042 3.711 0.331 RESID 45 (I): CA 61.070 61.070 62.278 -1.208 RESID 45 (I): CB 38.895 38.895 37.540 1.355 RESID 45 (I): H 8.129 8.129 7.643 0.486 N HA C CA CB H RESID 3 (C): ----- 0.199 ----- ----- ----- -1.003 RESID 4 (S): ----- 0.269 ----- -1.793 0.972 -0.185 RESID 5 (E): ----- 0.104 ----- -0.346 -0.547 0.370 RESID 6 (N): ----- -0.277 ----- 1.151 -0.672 0.298 RESID 7 (G): ----- ----- ----- 2.087 ----- 0.495 RESID 8 (D): ----- 0.196 ----- ----- -0.100 -0.355 RESID 9 (C): ----- 0.597 ----- ----- 12.667 -0.191 RESID 10 (A): ----- -0.088 ----- 0.240 -0.810 0.555 RESID 11 (A): ----- -0.090 ----- -0.629 -0.217 -0.433 RESID 12 (D): ----- -0.239 ----- -2.265 -3.094 -0.551 RESID 13 (E): ----- 0.397 ----- -2.110 2.501 -0.397 RESID 14 (C): ----- -0.722 ----- -3.500 12.412 -0.027 RESID 15 (C): ----- -0.475 ----- -2.941 9.606 0.397 RESID 16 (V): ----- -0.063 ----- -0.774 -0.148 -0.088 RESID 17 (D): ----- 0.039 ----- -0.218 -2.730 0.084 RESID 18 (T): ----- -0.424 ----- 1.286 -0.091 -0.040 RESID 19 (V): ----- 0.335 ----- -0.363 0.233 -0.260 RESID 20 (F): ----- -0.153 ----- -1.143 1.891 0.622 RESID 21 (E): ----- -0.507 ----- 0.551 -3.513 0.807 RESID 22 (G): ----- ----- ----- 1.312 ----- 0.020 RESID 23 (D): ----- 0.043 ----- -2.745 -2.304 0.022 RESID 24 (M): ----- -0.004 ----- 0.517 -3.502 0.652 RESID 25 (V): ----- 0.137 ----- 2.255 -0.922 0.277 RESID 26 (T): ----- -0.218 ----- -0.895 -0.603 0.300 RESID 27 (R): ----- 0.220 ----- 0.686 -1.622 -0.382 RESID 28 (S): ----- 0.163 ----- 0.255 0.463 0.193 RESID 29 (C): ----- 0.134 ----- -3.075 12.020 -0.643 RESID 30 (E): ----- 0.474 ----- -2.315 1.655 0.596 RESID 31 (K): ----- -0.309 ----- 1.921 -2.870 0.477 RESID 32 (T): ----- -0.456 ----- 0.216 0.161 -0.732 RESID 33 (T): ----- -0.098 ----- -0.360 0.847 -0.058 RESID 34 (G): ----- ----- ----- -0.088 ----- -0.173 RESID 35 (N): ----- -0.295 ----- 1.114 -1.687 0.442 RESID 36 (F): ----- -0.190 ----- 0.097 -1.748 -0.684 RESID 37 (T): ----- -0.511 ----- 1.862 -0.255 -0.663 RESID 38 (E): ----- -0.470 ----- -0.973 2.045 -0.747 RESID 39 (C): ----- 0.481 ----- -4.363 12.428 0.261 RESID 40 (P): ----- -0.108 ----- 0.191 -0.373 ----- RESID 41 (G): ----- ----- ----- -0.631 ----- -0.084 RESID 42 (L): ----- -0.234 ----- 1.116 -1.101 0.647 RESID 43 (T): ----- -0.128 ----- 0.208 0.477 -0.095 RESID 44 (P): ----- -0.012 ----- -1.272 0.364 ----- RESID 45 (I): ----- 0.331 ----- -1.208 1.355 0.486 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 48 Average Difference: 0.043 +/- 0.305 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: 1.634 ppm Count: 41 Average Difference: 0.385 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 4.514 ppm Count: 39 Average Difference: -1.097 +/- 4.436 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 42 Average Difference: -0.019 +/- 0.468 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.754 -0.177 RESID 2 (L): CA 55.390 55.390 53.927 1.463 RESID 2 (L): CB 42.546 42.546 43.627 -1.081 RESID 2 (L): H 8.436 8.436 8.289 0.147 RESID 3 (C): HA 4.791 4.791 4.451 0.340 RESID 3 (C): H 7.923 7.923 8.476 -0.553 RESID 4 (S): HA 4.474 4.474 4.195 0.279 RESID 4 (S): CA 58.958 58.958 60.439 -1.481 RESID 4 (S): CB 64.696 64.696 63.182 1.514 RESID 4 (S): H 8.911 8.911 8.724 0.187 RESID 5 (E): HA 4.495 4.495 4.499 -0.004 RESID 5 (E): CA 54.435 54.435 55.109 -0.674 RESID 5 (E): CB 30.458 30.458 30.518 -0.060 RESID 5 (E): H 8.046 8.046 7.690 0.356 RESID 6 (N): HA 4.270 4.270 4.545 -0.275 RESID 6 (N): CA 56.623 56.623 55.267 1.355 RESID 6 (N): CB 38.041 38.041 38.758 -0.717 RESID 6 (N): H 8.956 8.956 8.639 0.317 RESID 7 (G): CA 46.005 46.005 43.982 2.023 RESID 7 (G): H 8.465 8.465 7.862 0.603 RESID 8 (D): HA 4.620 4.620 4.442 0.178 RESID 8 (D): CB 41.111 41.111 41.199 -0.088 RESID 8 (D): H 7.611 7.611 8.414 -0.803 RESID 9 (C): HA 4.904 4.904 4.296 0.608 RESID 9 (C): CB 39.884 39.884 27.149 12.735 RESID 9 (C): H 7.872 7.872 8.033 -0.161 RESID 10 (A): HA 4.249 4.249 4.367 -0.118 RESID 10 (A): CA 51.715 51.715 51.650 0.065 RESID 10 (A): CB 19.509 19.509 20.069 -0.560 RESID 10 (A): H 7.784 7.784 7.377 0.407 RESID 11 (A): HA 4.001 4.001 4.146 -0.145 RESID 11 (A): CA 54.117 54.117 54.450 -0.333 RESID 11 (A): CB 18.276 18.276 18.516 -0.240 RESID 11 (A): H 8.179 8.179 8.645 -0.466 RESID 12 (D): HA 4.379 4.379 4.704 -0.325 RESID 12 (D): CA 52.855 52.855 53.822 -0.967 RESID 12 (D): CB 37.491 37.491 40.041 -2.550 RESID 12 (D): H 8.150 8.150 8.467 -0.317 RESID 13 (E): HA 4.906 4.906 4.726 0.180 RESID 13 (E): CA 54.279 54.279 54.431 -0.152 RESID 13 (E): CB 33.587 33.587 33.050 0.537 RESID 13 (E): H 7.644 7.644 7.693 -0.049 RESID 14 (C): HA 4.836 4.836 5.208 -0.372 RESID 14 (C): CA 52.564 52.564 57.703 -5.139 RESID 14 (C): CB 42.391 42.391 28.992 13.399 RESID 14 (C): H 8.562 8.562 8.741 -0.179 RESID 15 (C): HA 4.790 4.790 5.279 -0.489 RESID 15 (C): CA 55.772 55.772 58.021 -2.249 RESID 15 (C): CB 39.212 39.212 29.338 9.874 RESID 15 (C): H 9.017 9.017 8.303 0.714 RESID 16 (V): HA 4.475 4.475 4.532 -0.057 RESID 16 (V): CA 60.302 60.302 61.176 -0.875 RESID 16 (V): CB 35.546 35.546 35.662 -0.116 RESID 16 (V): H 8.676 8.676 8.850 -0.174 RESID 17 (D): HA 4.957 4.957 4.997 -0.040 RESID 17 (D): CA 53.339 53.339 53.403 -0.064 RESID 17 (D): CB 38.756 38.756 42.520 -3.764 RESID 17 (D): H 8.606 8.606 8.525 0.081 RESID 18 (T): HA 4.370 4.370 4.828 -0.458 RESID 18 (T): CA 61.552 61.552 60.185 1.367 RESID 18 (T): CB 70.647 70.647 70.841 -0.194 RESID 18 (T): H 8.762 8.762 8.966 -0.204 RESID 19 (V): HA 4.361 4.361 4.083 0.278 RESID 19 (V): CA 61.921 61.921 62.212 -0.291 RESID 19 (V): CB 33.067 33.067 32.821 0.246 RESID 19 (V): H 8.147 8.147 8.425 -0.278 RESID 20 (F): HA 4.732 4.732 4.920 -0.188 RESID 20 (F): CA 56.978 56.978 58.103 -1.125 RESID 20 (F): CB 40.819 40.819 39.095 1.724 RESID 20 (F): H 8.802 8.802 8.395 0.407 RESID 21 (E): HA 4.016 4.016 4.541 -0.525 RESID 21 (E): CA 55.899 55.899 55.231 0.668 RESID 21 (E): CB 27.990 27.990 31.588 -3.598 RESID 21 (E): H 8.366 8.366 7.277 1.089 RESID 22 (G): CA 46.383 46.383 45.058 1.325 RESID 22 (G): H 8.456 8.456 8.437 0.019 RESID 23 (D): HA 4.603 4.603 4.514 0.089 RESID 23 (D): CA 52.907 52.907 55.215 -2.308 RESID 23 (D): CB 38.630 38.630 41.245 -2.615 RESID 23 (D): H 8.244 8.244 7.846 0.398 RESID 24 (M): HA 4.571 4.571 4.484 0.087 RESID 24 (M): CA 55.181 55.181 55.364 -0.182 RESID 24 (M): CB 31.917 31.917 35.417 -3.500 RESID 24 (M): H 7.990 7.990 7.432 0.558 RESID 25 (V): HA 4.501 4.501 4.127 0.374 RESID 25 (V): CA 61.914 61.914 60.993 0.921 RESID 25 (V): CB 33.464 33.464 33.698 -0.234 RESID 25 (V): H 8.361 8.361 8.168 0.193 RESID 26 (T): HA 4.490 4.490 4.719 -0.229 RESID 26 (T): CA 60.630 60.630 61.465 -0.835 RESID 26 (T): CB 70.718 70.718 70.711 0.007 RESID 26 (T): H 8.547 8.547 8.280 0.267 RESID 27 (R): HA 5.107 5.107 4.859 0.248 RESID 27 (R): CA 55.546 55.546 55.000 0.546 RESID 27 (R): CB 32.316 32.316 34.419 -2.103 RESID 27 (R): H 8.225 8.225 8.683 -0.458 RESID 28 (S): HA 4.889 4.889 4.751 0.138 RESID 28 (S): CA 57.534 57.534 57.329 0.205 RESID 28 (S): CB 66.541 66.541 66.028 0.513 RESID 28 (S): H 8.680 8.680 8.675 0.005 RESID 29 (C): HA 5.114 5.114 5.082 0.032 RESID 29 (C): CA 54.668 54.668 58.336 -3.668 RESID 29 (C): CB 39.889 39.889 28.892 10.996 RESID 29 (C): H 8.181 8.181 8.797 -0.616 RESID 30 (E): HA 4.691 4.691 4.463 0.228 RESID 30 (E): CA 54.092 54.092 55.160 -1.067 RESID 30 (E): CB 31.967 31.967 31.512 0.454 RESID 30 (E): H 9.198 9.198 8.487 0.711 RESID 31 (K): HA 4.409 4.409 4.480 -0.071 RESID 31 (K): CA 57.022 57.022 55.023 1.998 RESID 31 (K): CB 32.905 32.905 34.982 -2.077 RESID 31 (K): H 8.735 8.735 8.271 0.464 RESID 32 (T): HA 4.358 4.358 4.489 -0.131 RESID 32 (T): CA 61.434 61.434 62.245 -0.812 RESID 32 (T): CB 69.840 69.840 69.126 0.714 RESID 32 (T): H 8.279 8.279 8.285 -0.006 RESID 33 (T): HA 4.338 4.338 4.502 -0.164 RESID 33 (T): CA 61.694 61.694 61.994 -0.300 RESID 33 (T): CB 69.959 69.959 69.197 0.762 RESID 33 (T): H 8.149 8.149 8.196 -0.047 RESID 34 (G): CA 45.205 45.205 45.554 -0.349 RESID 34 (G): H 8.243 8.243 8.692 -0.449 RESID 35 (N): HA 4.549 4.549 4.794 -0.245 RESID 35 (N): CA 53.289 53.289 51.894 1.395 RESID 35 (N): CB 38.557 38.557 41.780 -3.223 RESID 35 (N): H 8.240 8.240 7.504 0.736 RESID 36 (F): HA 4.581 4.581 4.806 -0.225 RESID 36 (F): CA 57.806 57.806 57.785 0.021 RESID 36 (F): CB 39.259 39.259 40.781 -1.522 RESID 36 (F): H 8.068 8.068 8.679 -0.611 RESID 37 (T): HA 4.110 4.110 4.465 -0.355 RESID 37 (T): CA 62.448 62.448 60.295 2.153 RESID 37 (T): CB 69.437 69.437 70.000 -0.563 RESID 37 (T): H 8.046 8.046 8.271 -0.225 RESID 38 (E): HA 4.351 4.351 4.544 -0.193 RESID 38 (E): CA 54.983 54.983 56.255 -1.272 RESID 38 (E): CB 32.685 32.685 30.791 1.894 RESID 38 (E): H 7.775 7.775 8.361 -0.586 RESID 39 (C): HA 4.799 4.799 4.547 0.252 RESID 39 (C): CA 53.291 53.291 56.220 -2.929 RESID 39 (C): CB 38.357 38.357 26.062 12.295 RESID 39 (C): H 8.545 8.545 8.478 0.067 RESID 40 (P): HA 4.351 4.351 4.539 -0.188 RESID 40 (P): CA 63.300 63.300 62.889 0.411 RESID 40 (P): CB 32.052 32.052 32.696 -0.644 RESID 41 (G): CA 45.145 45.145 45.806 -0.661 RESID 41 (G): H 8.401 8.401 8.458 -0.057 RESID 42 (L): HA 4.353 4.353 4.557 -0.204 RESID 42 (L): CA 54.989 54.989 53.885 1.105 RESID 42 (L): CB 42.701 42.701 43.723 -1.022 RESID 42 (L): H 8.090 8.090 7.481 0.609 RESID 43 (T): HA 4.505 4.505 4.578 -0.073 RESID 43 (T): CA 59.856 59.856 60.395 -0.539 RESID 43 (T): CB 69.670 69.670 68.755 0.915 RESID 43 (T): H 8.103 8.103 8.129 -0.026 RESID 44 (P): HA 4.354 4.354 4.487 -0.133 RESID 44 (P): CA 63.143 63.143 63.200 -0.057 RESID 44 (P): CB 32.082 32.082 31.874 0.208 RESID 45 (I): HA 4.042 4.042 3.875 0.167 RESID 45 (I): CA 61.070 61.070 61.386 -0.316 RESID 45 (I): CB 38.895 38.895 38.152 0.743 RESID 45 (I): H 8.129 8.129 7.488 0.641 N HA C CA CB H RESID 3 (C): ----- 0.340 ----- ----- ----- -0.553 RESID 4 (S): ----- 0.279 ----- -1.481 1.514 0.187 RESID 5 (E): ----- -0.004 ----- -0.674 -0.060 0.356 RESID 6 (N): ----- -0.275 ----- 1.355 -0.717 0.317 RESID 7 (G): ----- ----- ----- 2.023 ----- 0.603 RESID 8 (D): ----- 0.178 ----- ----- -0.088 -0.803 RESID 9 (C): ----- 0.608 ----- ----- 12.735 -0.161 RESID 10 (A): ----- -0.118 ----- 0.065 -0.560 0.407 RESID 11 (A): ----- -0.145 ----- -0.333 -0.240 -0.466 RESID 12 (D): ----- -0.325 ----- -0.967 -2.550 -0.317 RESID 13 (E): ----- 0.180 ----- -0.152 0.537 -0.049 RESID 14 (C): ----- -0.372 ----- -5.139 13.399 -0.179 RESID 15 (C): ----- -0.489 ----- -2.249 9.874 0.714 RESID 16 (V): ----- -0.057 ----- -0.875 -0.116 -0.174 RESID 17 (D): ----- -0.040 ----- -0.064 -3.764 0.081 RESID 18 (T): ----- -0.458 ----- 1.367 -0.194 -0.204 RESID 19 (V): ----- 0.278 ----- -0.291 0.246 -0.278 RESID 20 (F): ----- -0.188 ----- -1.125 1.724 0.407 RESID 21 (E): ----- -0.525 ----- 0.668 -3.598 1.089 RESID 22 (G): ----- ----- ----- 1.325 ----- 0.019 RESID 23 (D): ----- 0.089 ----- -2.308 -2.615 0.398 RESID 24 (M): ----- 0.087 ----- -0.182 -3.500 0.558 RESID 25 (V): ----- 0.374 ----- 0.921 -0.234 0.193 RESID 26 (T): ----- -0.229 ----- -0.835 0.007 0.267 RESID 27 (R): ----- 0.248 ----- 0.546 -2.103 -0.458 RESID 28 (S): ----- 0.138 ----- 0.205 0.513 0.005 RESID 29 (C): ----- 0.032 ----- -3.668 10.996 -0.616 RESID 30 (E): ----- 0.228 ----- -1.067 0.454 0.711 RESID 31 (K): ----- -0.071 ----- 1.998 -2.077 0.464 RESID 32 (T): ----- -0.131 ----- -0.812 0.714 -0.006 RESID 33 (T): ----- -0.164 ----- -0.300 0.762 -0.047 RESID 34 (G): ----- ----- ----- -0.349 ----- -0.449 RESID 35 (N): ----- -0.245 ----- 1.395 -3.223 0.736 RESID 36 (F): ----- -0.225 ----- 0.021 -1.522 -0.611 RESID 37 (T): ----- -0.355 ----- 2.153 -0.563 -0.225 RESID 38 (E): ----- -0.193 ----- -1.272 1.894 -0.586 RESID 39 (C): ----- 0.252 ----- -2.929 12.295 0.067 RESID 40 (P): ----- -0.188 ----- 0.411 -0.644 ----- RESID 41 (G): ----- ----- ----- -0.661 ----- -0.057 RESID 42 (L): ----- -0.204 ----- 1.105 -1.022 0.609 RESID 43 (T): ----- -0.073 ----- -0.539 0.915 -0.026 RESID 44 (P): ----- -0.133 ----- -0.057 0.208 ----- RESID 45 (I): ----- 0.167 ----- -0.316 0.743 0.641 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 48 Average Difference: 0.043 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 41 Average Difference: 0.283 +/- 1.515 ppm DATA CS_STAT_INFO CB RMS: 4.534 ppm Count: 39 Average Difference: -1.002 +/- 4.479 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 42 Average Difference: -0.065 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.661 -0.084 RESID 2 (L): CA 55.390 55.390 54.456 0.934 RESID 2 (L): CB 42.546 42.546 43.156 -0.609 RESID 2 (L): H 8.436 8.436 8.217 0.219 RESID 3 (C): HA 4.791 4.791 4.576 0.215 RESID 3 (C): H 7.923 7.923 9.196 -1.273 RESID 4 (S): HA 4.474 4.474 4.163 0.311 RESID 4 (S): CA 58.958 58.958 60.818 -1.860 RESID 4 (S): CB 64.696 64.696 63.347 1.349 RESID 4 (S): H 8.911 8.911 9.150 -0.239 RESID 5 (E): HA 4.495 4.495 4.384 0.111 RESID 5 (E): CA 54.435 54.435 54.875 -0.440 RESID 5 (E): CB 30.458 30.458 30.887 -0.429 RESID 5 (E): H 8.046 8.046 7.681 0.365 RESID 6 (N): HA 4.270 4.270 4.546 -0.276 RESID 6 (N): CA 56.623 56.623 55.441 1.182 RESID 6 (N): CB 38.041 38.041 38.730 -0.689 RESID 6 (N): H 8.956 8.956 8.653 0.303 RESID 7 (G): CA 46.005 46.005 43.892 2.113 RESID 7 (G): H 8.465 8.465 7.904 0.561 RESID 8 (D): HA 4.620 4.620 4.454 0.166 RESID 8 (D): CB 41.111 41.111 41.259 -0.148 RESID 8 (D): H 7.611 7.611 8.134 -0.523 RESID 9 (C): HA 4.904 4.904 4.318 0.586 RESID 9 (C): CB 39.884 39.884 27.157 12.727 RESID 9 (C): H 7.872 7.872 8.240 -0.368 RESID 10 (A): HA 4.249 4.249 4.356 -0.107 RESID 10 (A): CA 51.715 51.715 51.525 0.190 RESID 10 (A): CB 19.509 19.509 20.254 -0.745 RESID 10 (A): H 7.784 7.784 7.197 0.587 RESID 11 (A): HA 4.001 4.001 4.085 -0.084 RESID 11 (A): CA 54.117 54.117 54.675 -0.558 RESID 11 (A): CB 18.276 18.276 18.893 -0.617 RESID 11 (A): H 8.179 8.179 8.516 -0.337 RESID 12 (D): HA 4.379 4.379 4.577 -0.198 RESID 12 (D): CA 52.855 52.855 55.142 -2.287 RESID 12 (D): CB 37.491 37.491 40.429 -2.938 RESID 12 (D): H 8.150 8.150 8.566 -0.416 RESID 13 (E): HA 4.906 4.906 4.479 0.427 RESID 13 (E): CA 54.279 54.279 56.206 -1.927 RESID 13 (E): CB 33.587 33.587 30.869 2.719 RESID 13 (E): H 7.644 7.644 8.130 -0.486 RESID 14 (C): HA 4.836 4.836 5.040 -0.204 RESID 14 (C): CA 52.564 52.564 58.178 -5.614 RESID 14 (C): CB 42.391 42.391 28.992 13.399 RESID 14 (C): H 8.562 8.562 8.596 -0.034 RESID 15 (C): HA 4.790 4.790 5.358 -0.568 RESID 15 (C): CA 55.772 55.772 58.252 -2.480 RESID 15 (C): CB 39.212 39.212 29.909 9.303 RESID 15 (C): H 9.017 9.017 8.396 0.621 RESID 16 (V): HA 4.475 4.475 4.545 -0.070 RESID 16 (V): CA 60.302 60.302 61.145 -0.843 RESID 16 (V): CB 35.546 35.546 35.787 -0.241 RESID 16 (V): H 8.676 8.676 8.666 0.010 RESID 17 (D): HA 4.957 4.957 5.004 -0.047 RESID 17 (D): CA 53.339 53.339 53.486 -0.147 RESID 17 (D): CB 38.756 38.756 41.784 -3.028 RESID 17 (D): H 8.606 8.606 8.602 0.004 RESID 18 (T): HA 4.370 4.370 4.694 -0.324 RESID 18 (T): CA 61.552 61.552 60.226 1.326 RESID 18 (T): CB 70.647 70.647 70.614 0.033 RESID 18 (T): H 8.762 8.762 8.870 -0.108 RESID 19 (V): HA 4.361 4.361 4.066 0.295 RESID 19 (V): CA 61.921 61.921 62.215 -0.294 RESID 19 (V): CB 33.067 33.067 32.355 0.712 RESID 19 (V): H 8.147 8.147 8.302 -0.155 RESID 20 (F): HA 4.732 4.732 4.691 0.041 RESID 20 (F): CA 56.978 56.978 58.340 -1.362 RESID 20 (F): CB 40.819 40.819 38.369 2.450 RESID 20 (F): H 8.802 8.802 7.912 0.890 RESID 21 (E): HA 4.016 4.016 4.257 -0.241 RESID 21 (E): CA 55.899 55.899 56.827 -0.928 RESID 21 (E): CB 27.990 27.990 29.695 -1.705 RESID 21 (E): H 8.366 8.366 8.589 -0.224 RESID 22 (G): CA 46.383 46.383 44.878 1.505 RESID 22 (G): H 8.456 8.456 7.672 0.784 RESID 23 (D): HA 4.603 4.603 4.466 0.137 RESID 23 (D): CA 52.907 52.907 55.495 -2.588 RESID 23 (D): CB 38.630 38.630 41.071 -2.441 RESID 23 (D): H 8.244 8.244 8.096 0.148 RESID 24 (M): HA 4.571 4.571 4.560 0.011 RESID 24 (M): CA 55.181 55.181 54.854 0.327 RESID 24 (M): CB 31.917 31.917 33.811 -1.894 RESID 24 (M): H 7.990 7.990 7.402 0.588 RESID 25 (V): HA 4.501 4.501 3.820 0.681 RESID 25 (V): CA 61.914 61.914 63.070 -1.156 RESID 25 (V): CB 33.464 33.464 32.218 1.246 RESID 25 (V): H 8.361 8.361 8.341 0.020 RESID 26 (T): HA 4.490 4.490 4.717 -0.227 RESID 26 (T): CA 60.630 60.630 61.518 -0.888 RESID 26 (T): CB 70.718 70.718 71.569 -0.851 RESID 26 (T): H 8.547 8.547 8.284 0.263 RESID 27 (R): HA 5.107 5.107 4.886 0.221 RESID 27 (R): CA 55.546 55.546 55.101 0.445 RESID 27 (R): CB 32.316 32.316 34.201 -1.885 RESID 27 (R): H 8.225 8.225 8.588 -0.363 RESID 28 (S): HA 4.889 4.889 4.828 0.061 RESID 28 (S): CA 57.534 57.534 56.890 0.644 RESID 28 (S): CB 66.541 66.541 66.336 0.205 RESID 28 (S): H 8.680 8.680 8.551 0.129 RESID 29 (C): HA 5.114 5.114 4.987 0.127 RESID 29 (C): CA 54.668 54.668 58.526 -3.858 RESID 29 (C): CB 39.889 39.889 29.403 10.486 RESID 29 (C): H 8.181 8.181 8.769 -0.588 RESID 30 (E): HA 4.691 4.691 4.434 0.257 RESID 30 (E): CA 54.092 54.092 55.543 -1.451 RESID 30 (E): CB 31.967 31.967 31.278 0.689 RESID 30 (E): H 9.198 9.198 8.534 0.664 RESID 31 (K): HA 4.409 4.409 4.465 -0.056 RESID 31 (K): CA 57.022 57.022 55.019 2.003 RESID 31 (K): CB 32.905 32.905 34.577 -1.672 RESID 31 (K): H 8.735 8.735 8.366 0.369 RESID 32 (T): HA 4.358 4.358 4.058 0.300 RESID 32 (T): CA 61.434 61.434 63.104 -1.670 RESID 32 (T): CB 69.840 69.840 68.678 1.162 RESID 32 (T): H 8.279 8.279 8.215 0.064 RESID 33 (T): HA 4.338 4.338 4.455 -0.117 RESID 33 (T): CA 61.694 61.694 61.794 -0.100 RESID 33 (T): CB 69.959 69.959 69.713 0.246 RESID 33 (T): H 8.149 8.149 8.016 0.133 RESID 34 (G): CA 45.205 45.205 46.113 -0.908 RESID 34 (G): H 8.243 8.243 8.601 -0.358 RESID 35 (N): HA 4.549 4.549 4.972 -0.423 RESID 35 (N): CA 53.289 53.289 52.268 1.021 RESID 35 (N): CB 38.557 38.557 40.840 -2.284 RESID 35 (N): H 8.240 8.240 8.276 -0.036 RESID 36 (F): HA 4.581 4.581 4.706 -0.125 RESID 36 (F): CA 57.806 57.806 58.790 -0.984 RESID 36 (F): CB 39.259 39.259 40.054 -0.795 RESID 36 (F): H 8.068 8.068 8.776 -0.708 RESID 37 (T): HA 4.110 4.110 4.626 -0.516 RESID 37 (T): CA 62.448 62.448 60.927 1.521 RESID 37 (T): CB 69.437 69.437 70.942 -1.505 RESID 37 (T): H 8.046 8.046 8.448 -0.402 RESID 38 (E): HA 4.351 4.351 4.590 -0.238 RESID 38 (E): CA 54.983 54.983 55.133 -0.149 RESID 38 (E): CB 32.685 32.685 31.695 0.990 RESID 38 (E): H 7.775 7.775 8.304 -0.529 RESID 39 (C): HA 4.799 4.799 4.565 0.234 RESID 39 (C): CA 53.291 53.291 56.502 -3.212 RESID 39 (C): CB 38.357 38.357 25.785 12.572 RESID 39 (C): H 8.545 8.545 8.581 -0.036 RESID 40 (P): HA 4.351 4.351 4.499 -0.148 RESID 40 (P): CA 63.300 63.300 63.001 0.299 RESID 40 (P): CB 32.052 32.052 32.605 -0.553 RESID 41 (G): CA 45.145 45.145 45.707 -0.562 RESID 41 (G): H 8.401 8.401 8.446 -0.045 RESID 42 (L): HA 4.353 4.353 4.502 -0.149 RESID 42 (L): CA 54.989 54.989 53.803 1.186 RESID 42 (L): CB 42.701 42.701 43.206 -0.505 RESID 42 (L): H 8.090 8.090 7.486 0.604 RESID 43 (T): HA 4.505 4.505 4.418 0.087 RESID 43 (T): CA 59.856 59.856 59.955 -0.099 RESID 43 (T): CB 69.670 69.670 69.812 -0.142 RESID 43 (T): H 8.103 8.103 8.300 -0.197 RESID 44 (P): HA 4.354 4.354 4.498 -0.144 RESID 44 (P): CA 63.143 63.143 63.838 -0.695 RESID 44 (P): CB 32.082 32.082 31.922 0.160 RESID 45 (I): HA 4.042 4.042 3.786 0.256 RESID 45 (I): CA 61.070 61.070 63.016 -1.946 RESID 45 (I): CB 38.895 38.895 38.126 0.769 RESID 45 (I): H 8.129 8.129 7.540 0.589 N HA C CA CB H RESID 3 (C): ----- 0.215 ----- ----- ----- -1.273 RESID 4 (S): ----- 0.311 ----- -1.860 1.349 -0.239 RESID 5 (E): ----- 0.111 ----- -0.440 -0.429 0.365 RESID 6 (N): ----- -0.276 ----- 1.182 -0.689 0.303 RESID 7 (G): ----- ----- ----- 2.113 ----- 0.561 RESID 8 (D): ----- 0.166 ----- ----- -0.148 -0.523 RESID 9 (C): ----- 0.586 ----- ----- 12.727 -0.368 RESID 10 (A): ----- -0.107 ----- 0.190 -0.745 0.587 RESID 11 (A): ----- -0.084 ----- -0.558 -0.617 -0.337 RESID 12 (D): ----- -0.198 ----- -2.287 -2.938 -0.416 RESID 13 (E): ----- 0.427 ----- -1.927 2.719 -0.486 RESID 14 (C): ----- -0.204 ----- -5.614 13.399 -0.034 RESID 15 (C): ----- -0.568 ----- -2.480 9.303 0.621 RESID 16 (V): ----- -0.070 ----- -0.843 -0.241 0.010 RESID 17 (D): ----- -0.047 ----- -0.147 -3.028 0.004 RESID 18 (T): ----- -0.324 ----- 1.326 0.033 -0.108 RESID 19 (V): ----- 0.295 ----- -0.294 0.712 -0.155 RESID 20 (F): ----- 0.041 ----- -1.362 2.450 0.890 RESID 21 (E): ----- -0.241 ----- -0.928 -1.705 -0.224 RESID 22 (G): ----- ----- ----- 1.505 ----- 0.784 RESID 23 (D): ----- 0.137 ----- -2.588 -2.441 0.148 RESID 24 (M): ----- 0.011 ----- 0.327 -1.894 0.588 RESID 25 (V): ----- 0.681 ----- -1.156 1.246 0.020 RESID 26 (T): ----- -0.227 ----- -0.888 -0.851 0.263 RESID 27 (R): ----- 0.221 ----- 0.445 -1.885 -0.363 RESID 28 (S): ----- 0.061 ----- 0.644 0.205 0.129 RESID 29 (C): ----- 0.127 ----- -3.858 10.486 -0.588 RESID 30 (E): ----- 0.257 ----- -1.451 0.689 0.664 RESID 31 (K): ----- -0.056 ----- 2.003 -1.672 0.369 RESID 32 (T): ----- 0.300 ----- -1.670 1.162 0.064 RESID 33 (T): ----- -0.117 ----- -0.100 0.246 0.133 RESID 34 (G): ----- ----- ----- -0.908 ----- -0.358 RESID 35 (N): ----- -0.423 ----- 1.021 -2.284 -0.036 RESID 36 (F): ----- -0.125 ----- -0.984 -0.795 -0.708 RESID 37 (T): ----- -0.516 ----- 1.521 -1.505 -0.402 RESID 38 (E): ----- -0.238 ----- -0.149 0.990 -0.529 RESID 39 (C): ----- 0.234 ----- -3.212 12.572 -0.036 RESID 40 (P): ----- -0.148 ----- 0.299 -0.553 ----- RESID 41 (G): ----- ----- ----- -0.562 ----- -0.045 RESID 42 (L): ----- -0.149 ----- 1.186 -0.505 0.604 RESID 43 (T): ----- 0.087 ----- -0.099 -0.142 -0.197 RESID 44 (P): ----- -0.144 ----- -0.695 0.160 ----- RESID 45 (I): ----- 0.256 ----- -1.946 0.769 0.589 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 48 Average Difference: -0.020 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 41 Average Difference: 0.593 +/- 1.623 ppm DATA CS_STAT_INFO CB RMS: 4.429 ppm Count: 39 Average Difference: -1.168 +/- 4.328 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 42 Average Difference: -0.012 +/- 0.463 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.702 -0.125 RESID 2 (L): CA 55.390 55.390 54.271 1.119 RESID 2 (L): CB 42.546 42.546 42.694 -0.148 RESID 2 (L): H 8.436 8.436 7.901 0.535 RESID 3 (C): HA 4.791 4.791 4.434 0.357 RESID 3 (C): H 7.923 7.923 8.828 -0.905 RESID 4 (S): HA 4.474 4.474 4.319 0.155 RESID 4 (S): CA 58.958 58.958 60.507 -1.549 RESID 4 (S): CB 64.696 64.696 63.428 1.268 RESID 4 (S): H 8.911 8.911 8.735 0.176 RESID 5 (E): HA 4.495 4.495 4.581 -0.086 RESID 5 (E): CA 54.435 54.435 55.322 -0.886 RESID 5 (E): CB 30.458 30.458 30.638 -0.180 RESID 5 (E): H 8.046 8.046 7.704 0.342 RESID 6 (N): HA 4.270 4.270 4.573 -0.303 RESID 6 (N): CA 56.623 56.623 55.257 1.366 RESID 6 (N): CB 38.041 38.041 38.194 -0.153 RESID 6 (N): H 8.956 8.956 8.811 0.145 RESID 7 (G): CA 46.005 46.005 45.513 0.492 RESID 7 (G): H 8.465 8.465 8.295 0.170 RESID 8 (D): HA 4.620 4.620 4.308 0.312 RESID 8 (D): CB 41.111 41.111 40.903 0.208 RESID 8 (D): H 7.611 7.611 7.692 -0.081 RESID 9 (C): HA 4.904 4.904 4.335 0.569 RESID 9 (C): CB 39.884 39.884 27.207 12.677 RESID 9 (C): H 7.872 7.872 8.450 -0.578 RESID 10 (A): HA 4.249 4.249 4.413 -0.164 RESID 10 (A): CA 51.715 51.715 51.696 0.019 RESID 10 (A): CB 19.509 19.509 20.001 -0.492 RESID 10 (A): H 7.784 7.784 7.438 0.346 RESID 11 (A): HA 4.001 4.001 4.085 -0.084 RESID 11 (A): CA 54.117 54.117 54.833 -0.716 RESID 11 (A): CB 18.276 18.276 18.954 -0.678 RESID 11 (A): H 8.179 8.179 8.594 -0.415 RESID 12 (D): HA 4.379 4.379 4.633 -0.254 RESID 12 (D): CA 52.855 52.855 54.967 -2.111 RESID 12 (D): CB 37.491 37.491 40.708 -3.217 RESID 12 (D): H 8.150 8.150 8.645 -0.495 RESID 13 (E): HA 4.906 4.906 4.353 0.553 RESID 13 (E): CA 54.279 54.279 56.097 -1.818 RESID 13 (E): CB 33.587 33.587 30.486 3.101 RESID 13 (E): H 7.644 7.644 7.933 -0.289 RESID 14 (C): HA 4.836 4.836 4.767 0.069 RESID 14 (C): CA 52.564 52.564 57.764 -5.200 RESID 14 (C): CB 42.391 42.391 29.081 13.310 RESID 14 (C): H 8.562 8.562 8.721 -0.159 RESID 15 (C): HA 4.790 4.790 5.383 -0.593 RESID 15 (C): CA 55.772 55.772 57.996 -2.224 RESID 15 (C): CB 39.212 39.212 29.876 9.336 RESID 15 (C): H 9.017 9.017 8.466 0.551 RESID 16 (V): HA 4.475 4.475 4.509 -0.034 RESID 16 (V): CA 60.302 60.302 61.643 -1.341 RESID 16 (V): CB 35.546 35.546 35.875 -0.329 RESID 16 (V): H 8.676 8.676 8.787 -0.111 RESID 17 (D): HA 4.957 4.957 4.937 0.020 RESID 17 (D): CA 53.339 53.339 53.509 -0.170 RESID 17 (D): CB 38.756 38.756 41.469 -2.713 RESID 17 (D): H 8.606 8.606 8.478 0.128 RESID 18 (T): HA 4.370 4.370 4.777 -0.407 RESID 18 (T): CA 61.552 61.552 60.267 1.285 RESID 18 (T): CB 70.647 70.647 70.680 -0.033 RESID 18 (T): H 8.762 8.762 8.785 -0.023 RESID 19 (V): HA 4.361 4.361 4.130 0.231 RESID 19 (V): CA 61.921 61.921 62.247 -0.326 RESID 19 (V): CB 33.067 33.067 32.777 0.290 RESID 19 (V): H 8.147 8.147 8.374 -0.227 RESID 20 (F): HA 4.732 4.732 4.858 -0.126 RESID 20 (F): CA 56.978 56.978 58.107 -1.129 RESID 20 (F): CB 40.819 40.819 38.916 1.903 RESID 20 (F): H 8.802 8.802 8.301 0.501 RESID 21 (E): HA 4.016 4.016 4.481 -0.465 RESID 21 (E): CA 55.899 55.899 55.284 0.615 RESID 21 (E): CB 27.990 27.990 31.628 -3.639 RESID 21 (E): H 8.366 8.366 7.217 1.149 RESID 22 (G): CA 46.383 46.383 45.030 1.353 RESID 22 (G): H 8.456 8.456 8.434 0.022 RESID 23 (D): HA 4.603 4.603 4.534 0.069 RESID 23 (D): CA 52.907 52.907 55.462 -2.555 RESID 23 (D): CB 38.630 38.630 41.105 -2.475 RESID 23 (D): H 8.244 8.244 8.003 0.241 RESID 24 (M): HA 4.571 4.571 4.462 0.109 RESID 24 (M): CA 55.181 55.181 54.402 0.779 RESID 24 (M): CB 31.917 31.917 35.492 -3.575 RESID 24 (M): H 7.990 7.990 7.307 0.683 RESID 25 (V): HA 4.501 4.501 4.248 0.253 RESID 25 (V): CA 61.914 61.914 61.125 0.789 RESID 25 (V): CB 33.464 33.464 34.786 -1.322 RESID 25 (V): H 8.361 8.361 8.328 0.033 RESID 26 (T): HA 4.490 4.490 4.718 -0.228 RESID 26 (T): CA 60.630 60.630 61.462 -0.832 RESID 26 (T): CB 70.718 70.718 70.189 0.529 RESID 26 (T): H 8.547 8.547 8.267 0.280 RESID 27 (R): HA 5.107 5.107 4.762 0.345 RESID 27 (R): CA 55.546 55.546 55.130 0.416 RESID 27 (R): CB 32.316 32.316 34.345 -2.029 RESID 27 (R): H 8.225 8.225 8.716 -0.491 RESID 28 (S): HA 4.889 4.889 4.766 0.123 RESID 28 (S): CA 57.534 57.534 57.281 0.253 RESID 28 (S): CB 66.541 66.541 66.281 0.260 RESID 28 (S): H 8.680 8.680 8.382 0.298 RESID 29 (C): HA 5.114 5.114 5.001 0.113 RESID 29 (C): CA 54.668 54.668 58.486 -3.818 RESID 29 (C): CB 39.889 39.889 29.224 10.665 RESID 29 (C): H 8.181 8.181 8.822 -0.641 RESID 30 (E): HA 4.691 4.691 4.520 0.171 RESID 30 (E): CA 54.092 54.092 55.328 -1.236 RESID 30 (E): CB 31.967 31.967 31.381 0.586 RESID 30 (E): H 9.198 9.198 8.606 0.592 RESID 31 (K): HA 4.409 4.409 4.539 -0.130 RESID 31 (K): CA 57.022 57.022 55.064 1.958 RESID 31 (K): CB 32.905 32.905 35.160 -2.255 RESID 31 (K): H 8.735 8.735 8.561 0.174 RESID 32 (T): HA 4.358 4.358 4.165 0.193 RESID 32 (T): CA 61.434 61.434 62.886 -1.452 RESID 32 (T): CB 69.840 69.840 68.864 0.976 RESID 32 (T): H 8.279 8.279 8.314 -0.035 RESID 33 (T): HA 4.338 4.338 4.438 -0.100 RESID 33 (T): CA 61.694 61.694 61.576 0.118 RESID 33 (T): CB 69.959 69.959 69.436 0.523 RESID 33 (T): H 8.149 8.149 7.979 0.170 RESID 34 (G): CA 45.205 45.205 46.108 -0.903 RESID 34 (G): H 8.243 8.243 8.582 -0.339 RESID 35 (N): HA 4.549 4.549 4.972 -0.423 RESID 35 (N): CA 53.289 53.289 52.256 1.033 RESID 35 (N): CB 38.557 38.557 40.931 -2.373 RESID 35 (N): H 8.240 8.240 8.191 0.049 RESID 36 (F): HA 4.581 4.581 4.631 -0.050 RESID 36 (F): CA 57.806 57.806 58.733 -0.927 RESID 36 (F): CB 39.259 39.259 40.304 -1.045 RESID 36 (F): H 8.068 8.068 8.744 -0.676 RESID 37 (T): HA 4.110 4.110 4.577 -0.467 RESID 37 (T): CA 62.448 62.448 61.137 1.311 RESID 37 (T): CB 69.437 69.437 71.444 -2.007 RESID 37 (T): H 8.046 8.046 8.455 -0.409 RESID 38 (E): HA 4.351 4.351 4.417 -0.066 RESID 38 (E): CA 54.983 54.983 56.217 -1.234 RESID 38 (E): CB 32.685 32.685 31.019 1.666 RESID 38 (E): H 7.775 7.775 8.514 -0.739 RESID 39 (C): HA 4.799 4.799 4.572 0.227 RESID 39 (C): CA 53.291 53.291 56.151 -2.860 RESID 39 (C): CB 38.357 38.357 26.140 12.217 RESID 39 (C): H 8.545 8.545 8.441 0.104 RESID 40 (P): HA 4.351 4.351 4.539 -0.188 RESID 40 (P): CA 63.300 63.300 62.884 0.416 RESID 40 (P): CB 32.052 32.052 32.716 -0.664 RESID 41 (G): CA 45.145 45.145 45.801 -0.656 RESID 41 (G): H 8.401 8.401 8.456 -0.055 RESID 42 (L): HA 4.353 4.353 4.541 -0.188 RESID 42 (L): CA 54.989 54.989 53.819 1.171 RESID 42 (L): CB 42.701 42.701 43.759 -1.058 RESID 42 (L): H 8.090 8.090 7.467 0.623 RESID 43 (T): HA 4.505 4.505 4.498 0.007 RESID 43 (T): CA 59.856 59.856 59.960 -0.104 RESID 43 (T): CB 69.670 69.670 69.144 0.526 RESID 43 (T): H 8.103 8.103 8.264 -0.161 RESID 44 (P): HA 4.354 4.354 4.379 -0.025 RESID 44 (P): CA 63.143 63.143 63.927 -0.784 RESID 44 (P): CB 32.082 32.082 31.681 0.401 RESID 45 (I): HA 4.042 4.042 3.865 0.177 RESID 45 (I): CA 61.070 61.070 62.517 -1.448 RESID 45 (I): CB 38.895 38.895 38.272 0.624 RESID 45 (I): H 8.129 8.129 7.777 0.352 N HA C CA CB H RESID 3 (C): ----- 0.357 ----- ----- ----- -0.905 RESID 4 (S): ----- 0.155 ----- -1.549 1.268 0.176 RESID 5 (E): ----- -0.086 ----- -0.886 -0.180 0.342 RESID 6 (N): ----- -0.303 ----- 1.366 -0.153 0.145 RESID 7 (G): ----- ----- ----- 0.492 ----- 0.170 RESID 8 (D): ----- 0.312 ----- ----- 0.208 -0.081 RESID 9 (C): ----- 0.569 ----- ----- 12.677 -0.578 RESID 10 (A): ----- -0.164 ----- 0.019 -0.492 0.346 RESID 11 (A): ----- -0.084 ----- -0.716 -0.678 -0.415 RESID 12 (D): ----- -0.254 ----- -2.111 -3.217 -0.495 RESID 13 (E): ----- 0.553 ----- -1.818 3.101 -0.289 RESID 14 (C): ----- 0.069 ----- -5.200 13.310 -0.159 RESID 15 (C): ----- -0.593 ----- -2.224 9.336 0.551 RESID 16 (V): ----- -0.034 ----- -1.341 -0.329 -0.111 RESID 17 (D): ----- 0.020 ----- -0.170 -2.713 0.128 RESID 18 (T): ----- -0.407 ----- 1.285 -0.033 -0.023 RESID 19 (V): ----- 0.231 ----- -0.326 0.290 -0.227 RESID 20 (F): ----- -0.126 ----- -1.129 1.903 0.501 RESID 21 (E): ----- -0.465 ----- 0.615 -3.639 1.149 RESID 22 (G): ----- ----- ----- 1.353 ----- 0.022 RESID 23 (D): ----- 0.069 ----- -2.555 -2.475 0.241 RESID 24 (M): ----- 0.109 ----- 0.779 -3.575 0.683 RESID 25 (V): ----- 0.253 ----- 0.789 -1.322 0.033 RESID 26 (T): ----- -0.228 ----- -0.832 0.529 0.280 RESID 27 (R): ----- 0.345 ----- 0.416 -2.029 -0.491 RESID 28 (S): ----- 0.123 ----- 0.253 0.260 0.298 RESID 29 (C): ----- 0.113 ----- -3.818 10.665 -0.641 RESID 30 (E): ----- 0.171 ----- -1.236 0.586 0.592 RESID 31 (K): ----- -0.130 ----- 1.958 -2.255 0.174 RESID 32 (T): ----- 0.193 ----- -1.452 0.976 -0.035 RESID 33 (T): ----- -0.100 ----- 0.118 0.523 0.170 RESID 34 (G): ----- ----- ----- -0.903 ----- -0.339 RESID 35 (N): ----- -0.423 ----- 1.033 -2.373 0.049 RESID 36 (F): ----- -0.050 ----- -0.927 -1.045 -0.676 RESID 37 (T): ----- -0.467 ----- 1.311 -2.007 -0.409 RESID 38 (E): ----- -0.066 ----- -1.234 1.666 -0.739 RESID 39 (C): ----- 0.227 ----- -2.860 12.217 0.104 RESID 40 (P): ----- -0.188 ----- 0.416 -0.664 ----- RESID 41 (G): ----- ----- ----- -0.656 ----- -0.055 RESID 42 (L): ----- -0.188 ----- 1.171 -1.058 0.623 RESID 43 (T): ----- 0.007 ----- -0.104 0.526 -0.161 RESID 44 (P): ----- -0.025 ----- -0.784 0.401 ----- RESID 45 (I): ----- 0.177 ----- -1.448 0.624 0.352 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 48 Average Difference: -0.006 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 41 Average Difference: 0.531 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 4.479 ppm Count: 39 Average Difference: -1.043 +/- 4.413 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 42 Average Difference: -0.020 +/- 0.437 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.606 -0.029 RESID 2 (L): CA 55.390 55.390 54.194 1.196 RESID 2 (L): CB 42.546 42.546 42.979 -0.433 RESID 2 (L): H 8.436 8.436 7.943 0.493 RESID 3 (C): HA 4.791 4.791 4.634 0.157 RESID 3 (C): H 7.923 7.923 9.275 -1.352 RESID 4 (S): HA 4.474 4.474 4.228 0.246 RESID 4 (S): CA 58.958 58.958 60.834 -1.876 RESID 4 (S): CB 64.696 64.696 63.693 1.003 RESID 4 (S): H 8.911 8.911 9.547 -0.636 RESID 5 (E): HA 4.495 4.495 4.427 0.068 RESID 5 (E): CA 54.435 54.435 54.996 -0.561 RESID 5 (E): CB 30.458 30.458 30.650 -0.192 RESID 5 (E): H 8.046 8.046 7.682 0.364 RESID 6 (N): HA 4.270 4.270 4.552 -0.282 RESID 6 (N): CA 56.623 56.623 55.547 1.076 RESID 6 (N): CB 38.041 38.041 38.703 -0.662 RESID 6 (N): H 8.956 8.956 8.665 0.291 RESID 7 (G): CA 46.005 46.005 43.865 2.140 RESID 7 (G): H 8.465 8.465 7.971 0.494 RESID 8 (D): HA 4.620 4.620 4.455 0.165 RESID 8 (D): CB 41.111 41.111 41.262 -0.151 RESID 8 (D): H 7.611 7.611 8.027 -0.416 RESID 9 (C): HA 4.904 4.904 4.309 0.595 RESID 9 (C): CB 39.884 39.884 27.152 12.732 RESID 9 (C): H 7.872 7.872 8.235 -0.363 RESID 10 (A): HA 4.249 4.249 4.386 -0.137 RESID 10 (A): CA 51.715 51.715 51.540 0.175 RESID 10 (A): CB 19.509 19.509 20.539 -1.030 RESID 10 (A): H 7.784 7.784 7.415 0.369 RESID 11 (A): HA 4.001 4.001 4.042 -0.041 RESID 11 (A): CA 54.117 54.117 54.727 -0.610 RESID 11 (A): CB 18.276 18.276 18.328 -0.052 RESID 11 (A): H 8.179 8.179 8.557 -0.378 RESID 12 (D): HA 4.379 4.379 4.689 -0.310 RESID 12 (D): CA 52.855 52.855 54.721 -1.866 RESID 12 (D): CB 37.491 37.491 40.740 -3.249 RESID 12 (D): H 8.150 8.150 8.653 -0.503 RESID 13 (E): HA 4.906 4.906 4.389 0.517 RESID 13 (E): CA 54.279 54.279 56.307 -2.028 RESID 13 (E): CB 33.587 33.587 30.901 2.686 RESID 13 (E): H 7.644 7.644 8.061 -0.417 RESID 14 (C): HA 4.836 4.836 5.224 -0.388 RESID 14 (C): CA 52.564 52.564 57.806 -5.242 RESID 14 (C): CB 42.391 42.391 29.010 13.381 RESID 14 (C): H 8.562 8.562 8.519 0.043 RESID 15 (C): HA 4.790 4.790 5.277 -0.487 RESID 15 (C): CA 55.772 55.772 58.124 -2.352 RESID 15 (C): CB 39.212 39.212 29.990 9.222 RESID 15 (C): H 9.017 9.017 8.708 0.309 RESID 16 (V): HA 4.475 4.475 4.544 -0.069 RESID 16 (V): CA 60.302 60.302 61.066 -0.764 RESID 16 (V): CB 35.546 35.546 35.771 -0.225 RESID 16 (V): H 8.676 8.676 8.417 0.259 RESID 17 (D): HA 4.957 4.957 4.947 0.010 RESID 17 (D): CA 53.339 53.339 53.409 -0.070 RESID 17 (D): CB 38.756 38.756 41.759 -3.003 RESID 17 (D): H 8.606 8.606 8.537 0.069 RESID 18 (T): HA 4.370 4.370 4.804 -0.434 RESID 18 (T): CA 61.552 61.552 60.168 1.384 RESID 18 (T): CB 70.647 70.647 70.888 -0.241 RESID 18 (T): H 8.762 8.762 8.864 -0.102 RESID 19 (V): HA 4.361 4.361 4.051 0.310 RESID 19 (V): CA 61.921 61.921 62.296 -0.375 RESID 19 (V): CB 33.067 33.067 32.841 0.226 RESID 19 (V): H 8.147 8.147 8.438 -0.291 RESID 20 (F): HA 4.732 4.732 4.924 -0.192 RESID 20 (F): CA 56.978 56.978 58.127 -1.149 RESID 20 (F): CB 40.819 40.819 39.142 1.677 RESID 20 (F): H 8.802 8.802 8.391 0.411 RESID 21 (E): HA 4.016 4.016 4.547 -0.531 RESID 21 (E): CA 55.899 55.899 55.198 0.701 RESID 21 (E): CB 27.990 27.990 31.592 -3.602 RESID 21 (E): H 8.366 8.366 7.249 1.117 RESID 22 (G): CA 46.383 46.383 45.072 1.311 RESID 22 (G): H 8.456 8.456 8.440 0.016 RESID 23 (D): HA 4.603 4.603 4.513 0.090 RESID 23 (D): CA 52.907 52.907 55.213 -2.306 RESID 23 (D): CB 38.630 38.630 41.242 -2.612 RESID 23 (D): H 8.244 8.244 7.842 0.402 RESID 24 (M): HA 4.571 4.571 4.494 0.077 RESID 24 (M): CA 55.181 55.181 55.347 -0.167 RESID 24 (M): CB 31.917 31.917 35.245 -3.328 RESID 24 (M): H 7.990 7.990 7.379 0.611 RESID 25 (V): HA 4.501 4.501 4.111 0.390 RESID 25 (V): CA 61.914 61.914 60.776 1.138 RESID 25 (V): CB 33.464 33.464 33.359 0.105 RESID 25 (V): H 8.361 8.361 8.172 0.189 RESID 26 (T): HA 4.490 4.490 4.798 -0.308 RESID 26 (T): CA 60.630 60.630 61.079 -0.449 RESID 26 (T): CB 70.718 70.718 70.634 0.084 RESID 26 (T): H 8.547 8.547 8.303 0.244 RESID 27 (R): HA 5.107 5.107 5.131 -0.024 RESID 27 (R): CA 55.546 55.546 54.495 1.051 RESID 27 (R): CB 32.316 32.316 33.772 -1.456 RESID 27 (R): H 8.225 8.225 8.566 -0.341 RESID 28 (S): HA 4.889 4.889 4.817 0.072 RESID 28 (S): CA 57.534 57.534 57.876 -0.342 RESID 28 (S): CB 66.541 66.541 66.149 0.392 RESID 28 (S): H 8.680 8.680 8.452 0.228 RESID 29 (C): HA 5.114 5.114 4.990 0.124 RESID 29 (C): CA 54.668 54.668 58.982 -4.314 RESID 29 (C): CB 39.889 39.889 29.559 10.330 RESID 29 (C): H 8.181 8.181 8.580 -0.399 RESID 30 (E): HA 4.691 4.691 4.373 0.318 RESID 30 (E): CA 54.092 54.092 55.635 -1.543 RESID 30 (E): CB 31.967 31.967 30.957 1.010 RESID 30 (E): H 9.198 9.198 8.491 0.707 RESID 31 (K): HA 4.409 4.409 4.900 -0.491 RESID 31 (K): CA 57.022 57.022 54.543 2.479 RESID 31 (K): CB 32.905 32.905 35.466 -2.561 RESID 31 (K): H 8.735 8.735 8.424 0.311 RESID 32 (T): HA 4.358 4.358 4.112 0.246 RESID 32 (T): CA 61.434 61.434 61.766 -0.332 RESID 32 (T): CB 69.840 69.840 67.660 2.180 RESID 32 (T): H 8.279 8.279 9.026 -0.747 RESID 33 (T): HA 4.338 4.338 4.040 0.298 RESID 33 (T): CA 61.694 61.694 62.819 -1.125 RESID 33 (T): CB 69.959 69.959 66.665 3.294 RESID 33 (T): H 8.149 8.149 8.498 -0.349 RESID 34 (G): CA 45.205 45.205 45.451 -0.246 RESID 34 (G): H 8.243 8.243 8.220 0.023 RESID 35 (N): HA 4.549 4.549 4.868 -0.319 RESID 35 (N): CA 53.289 53.289 52.177 1.112 RESID 35 (N): CB 38.557 38.557 41.262 -2.705 RESID 35 (N): H 8.240 8.240 7.761 0.479 RESID 36 (F): HA 4.581 4.581 4.841 -0.260 RESID 36 (F): CA 57.806 57.806 58.210 -0.404 RESID 36 (F): CB 39.259 39.259 40.007 -0.748 RESID 36 (F): H 8.068 8.068 8.819 -0.751 RESID 37 (T): HA 4.110 4.110 4.705 -0.595 RESID 37 (T): CA 62.448 62.448 60.270 2.178 RESID 37 (T): CB 69.437 69.437 70.597 -1.159 RESID 37 (T): H 8.046 8.046 8.516 -0.470 RESID 38 (E): HA 4.351 4.351 4.681 -0.330 RESID 38 (E): CA 54.983 54.983 55.157 -0.174 RESID 38 (E): CB 32.685 32.685 32.740 -0.055 RESID 38 (E): H 7.775 7.775 8.350 -0.575 RESID 39 (C): HA 4.799 4.799 4.834 -0.035 RESID 39 (C): CA 53.291 53.291 55.660 -2.369 RESID 39 (C): CB 38.357 38.357 26.216 12.141 RESID 39 (C): H 8.545 8.545 8.470 0.075 RESID 40 (P): HA 4.351 4.351 4.505 -0.154 RESID 40 (P): CA 63.300 63.300 62.978 0.322 RESID 40 (P): CB 32.052 32.052 32.633 -0.581 RESID 41 (G): CA 45.145 45.145 45.763 -0.618 RESID 41 (G): H 8.401 8.401 8.482 -0.081 RESID 42 (L): HA 4.353 4.353 4.598 -0.245 RESID 42 (L): CA 54.989 54.989 53.786 1.203 RESID 42 (L): CB 42.701 42.701 44.198 -1.497 RESID 42 (L): H 8.090 8.090 7.438 0.652 RESID 43 (T): HA 4.505 4.505 4.564 -0.059 RESID 43 (T): CA 59.856 59.856 59.836 0.020 RESID 43 (T): CB 69.670 69.670 69.150 0.520 RESID 43 (T): H 8.103 8.103 8.349 -0.246 RESID 44 (P): HA 4.354 4.354 4.482 -0.128 RESID 44 (P): CA 63.143 63.143 63.079 0.064 RESID 44 (P): CB 32.082 32.082 31.695 0.387 RESID 45 (I): HA 4.042 4.042 3.940 0.102 RESID 45 (I): CA 61.070 61.070 61.026 0.044 RESID 45 (I): CB 38.895 38.895 37.000 1.895 RESID 45 (I): H 8.129 8.129 7.563 0.566 N HA C CA CB H RESID 3 (C): ----- 0.157 ----- ----- ----- -1.352 RESID 4 (S): ----- 0.246 ----- -1.876 1.003 -0.636 RESID 5 (E): ----- 0.068 ----- -0.561 -0.192 0.364 RESID 6 (N): ----- -0.282 ----- 1.076 -0.662 0.291 RESID 7 (G): ----- ----- ----- 2.140 ----- 0.494 RESID 8 (D): ----- 0.165 ----- ----- -0.151 -0.416 RESID 9 (C): ----- 0.595 ----- ----- 12.732 -0.363 RESID 10 (A): ----- -0.137 ----- 0.175 -1.030 0.369 RESID 11 (A): ----- -0.041 ----- -0.610 -0.052 -0.378 RESID 12 (D): ----- -0.310 ----- -1.866 -3.249 -0.503 RESID 13 (E): ----- 0.517 ----- -2.028 2.686 -0.417 RESID 14 (C): ----- -0.388 ----- -5.242 13.381 0.043 RESID 15 (C): ----- -0.487 ----- -2.352 9.222 0.309 RESID 16 (V): ----- -0.069 ----- -0.764 -0.225 0.259 RESID 17 (D): ----- 0.010 ----- -0.070 -3.003 0.069 RESID 18 (T): ----- -0.434 ----- 1.384 -0.241 -0.102 RESID 19 (V): ----- 0.310 ----- -0.375 0.226 -0.291 RESID 20 (F): ----- -0.192 ----- -1.149 1.677 0.411 RESID 21 (E): ----- -0.531 ----- 0.701 -3.602 1.117 RESID 22 (G): ----- ----- ----- 1.311 ----- 0.016 RESID 23 (D): ----- 0.090 ----- -2.306 -2.612 0.402 RESID 24 (M): ----- 0.077 ----- -0.167 -3.328 0.611 RESID 25 (V): ----- 0.390 ----- 1.138 0.105 0.189 RESID 26 (T): ----- -0.308 ----- -0.449 0.084 0.244 RESID 27 (R): ----- -0.024 ----- 1.051 -1.456 -0.341 RESID 28 (S): ----- 0.072 ----- -0.342 0.392 0.228 RESID 29 (C): ----- 0.124 ----- -4.314 10.330 -0.399 RESID 30 (E): ----- 0.318 ----- -1.543 1.010 0.707 RESID 31 (K): ----- -0.491 ----- 2.479 -2.561 0.311 RESID 32 (T): ----- 0.246 ----- -0.332 2.180 -0.747 RESID 33 (T): ----- 0.298 ----- -1.125 3.294 -0.349 RESID 34 (G): ----- ----- ----- -0.246 ----- 0.023 RESID 35 (N): ----- -0.319 ----- 1.112 -2.705 0.479 RESID 36 (F): ----- -0.260 ----- -0.404 -0.748 -0.751 RESID 37 (T): ----- -0.595 ----- 2.178 -1.159 -0.470 RESID 38 (E): ----- -0.330 ----- -0.174 -0.055 -0.575 RESID 39 (C): ----- -0.035 ----- -2.369 12.141 0.075 RESID 40 (P): ----- -0.154 ----- 0.322 -0.581 ----- RESID 41 (G): ----- ----- ----- -0.618 ----- -0.081 RESID 42 (L): ----- -0.245 ----- 1.203 -1.497 0.652 RESID 43 (T): ----- -0.059 ----- 0.020 0.520 -0.246 RESID 44 (P): ----- -0.128 ----- 0.064 0.387 ----- RESID 45 (I): ----- 0.102 ----- 0.044 1.895 0.566 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 48 Average Difference: 0.046 +/- 0.291 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: 1.627 ppm Count: 41 Average Difference: 0.334 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 4.486 ppm Count: 39 Average Difference: -1.121 +/- 4.401 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 42 Average Difference: -0.007 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.552 0.025 RESID 2 (L): CA 55.390 55.390 54.299 1.091 RESID 2 (L): CB 42.546 42.546 43.053 -0.507 RESID 2 (L): H 8.436 8.436 8.296 0.140 RESID 3 (C): HA 4.791 4.791 4.558 0.233 RESID 3 (C): H 7.923 7.923 9.262 -1.339 RESID 4 (S): HA 4.474 4.474 4.189 0.285 RESID 4 (S): CA 58.958 58.958 60.975 -2.018 RESID 4 (S): CB 64.696 64.696 63.328 1.367 RESID 4 (S): H 8.911 8.911 9.401 -0.490 RESID 5 (E): HA 4.495 4.495 4.446 0.049 RESID 5 (E): CA 54.435 54.435 55.146 -0.711 RESID 5 (E): CB 30.458 30.458 30.550 -0.092 RESID 5 (E): H 8.046 8.046 7.707 0.339 RESID 6 (N): HA 4.270 4.270 4.555 -0.285 RESID 6 (N): CA 56.623 56.623 55.527 1.096 RESID 6 (N): CB 38.041 38.041 38.764 -0.723 RESID 6 (N): H 8.956 8.956 8.654 0.302 RESID 7 (G): CA 46.005 46.005 43.971 2.034 RESID 7 (G): H 8.465 8.465 7.960 0.505 RESID 8 (D): HA 4.620 4.620 4.447 0.173 RESID 8 (D): CB 41.111 41.111 41.202 -0.091 RESID 8 (D): H 7.611 7.611 8.142 -0.531 RESID 9 (C): HA 4.904 4.904 4.312 0.592 RESID 9 (C): CB 39.884 39.884 27.013 12.871 RESID 9 (C): H 7.872 7.872 8.014 -0.142 RESID 10 (A): HA 4.249 4.249 4.446 -0.197 RESID 10 (A): CA 51.715 51.715 51.459 0.256 RESID 10 (A): CB 19.509 19.509 20.494 -0.985 RESID 10 (A): H 7.784 7.784 7.346 0.438 RESID 11 (A): HA 4.001 4.001 4.146 -0.145 RESID 11 (A): CA 54.117 54.117 54.580 -0.463 RESID 11 (A): CB 18.276 18.276 18.553 -0.277 RESID 11 (A): H 8.179 8.179 8.615 -0.436 RESID 12 (D): HA 4.379 4.379 4.714 -0.335 RESID 12 (D): CA 52.855 52.855 54.699 -1.844 RESID 12 (D): CB 37.491 37.491 40.748 -3.257 RESID 12 (D): H 8.150 8.150 8.688 -0.538 RESID 13 (E): HA 4.906 4.906 4.323 0.583 RESID 13 (E): CA 54.279 54.279 56.352 -2.073 RESID 13 (E): CB 33.587 33.587 30.890 2.697 RESID 13 (E): H 7.644 7.644 7.917 -0.273 RESID 14 (C): HA 4.836 4.836 4.910 -0.074 RESID 14 (C): CA 52.564 52.564 58.156 -5.592 RESID 14 (C): CB 42.391 42.391 28.553 13.838 RESID 14 (C): H 8.562 8.562 8.658 -0.096 RESID 15 (C): HA 4.790 4.790 5.327 -0.537 RESID 15 (C): CA 55.772 55.772 58.395 -2.623 RESID 15 (C): CB 39.212 39.212 30.116 9.096 RESID 15 (C): H 9.017 9.017 8.798 0.219 RESID 16 (V): HA 4.475 4.475 4.527 -0.052 RESID 16 (V): CA 60.302 60.302 61.290 -0.988 RESID 16 (V): CB 35.546 35.546 36.669 -1.123 RESID 16 (V): H 8.676 8.676 8.679 -0.003 RESID 17 (D): HA 4.957 4.957 4.900 0.057 RESID 17 (D): CA 53.339 53.339 53.606 -0.267 RESID 17 (D): CB 38.756 38.756 41.462 -2.706 RESID 17 (D): H 8.606 8.606 8.540 0.066 RESID 18 (T): HA 4.370 4.370 4.717 -0.347 RESID 18 (T): CA 61.552 61.552 60.344 1.208 RESID 18 (T): CB 70.647 70.647 70.625 0.022 RESID 18 (T): H 8.762 8.762 8.712 0.050 RESID 19 (V): HA 4.361 4.361 4.087 0.274 RESID 19 (V): CA 61.921 61.921 62.474 -0.553 RESID 19 (V): CB 33.067 33.067 32.559 0.508 RESID 19 (V): H 8.147 8.147 8.423 -0.276 RESID 20 (F): HA 4.732 4.732 4.881 -0.149 RESID 20 (F): CA 56.978 56.978 58.089 -1.111 RESID 20 (F): CB 40.819 40.819 38.877 1.942 RESID 20 (F): H 8.802 8.802 8.128 0.674 RESID 21 (E): HA 4.016 4.016 4.511 -0.495 RESID 21 (E): CA 55.899 55.899 55.250 0.649 RESID 21 (E): CB 27.990 27.990 31.640 -3.650 RESID 21 (E): H 8.366 8.366 7.395 0.971 RESID 22 (G): CA 46.383 46.383 45.053 1.331 RESID 22 (G): H 8.456 8.456 8.433 0.023 RESID 23 (D): HA 4.603 4.603 4.560 0.043 RESID 23 (D): CA 52.907 52.907 55.590 -2.683 RESID 23 (D): CB 38.630 38.630 40.927 -2.297 RESID 23 (D): H 8.244 8.244 8.217 0.027 RESID 24 (M): HA 4.571 4.571 4.507 0.064 RESID 24 (M): CA 55.181 55.181 54.464 0.717 RESID 24 (M): CB 31.917 31.917 35.752 -3.834 RESID 24 (M): H 7.990 7.990 7.312 0.678 RESID 25 (V): HA 4.501 4.501 4.177 0.324 RESID 25 (V): CA 61.914 61.914 61.157 0.757 RESID 25 (V): CB 33.464 33.464 34.652 -1.188 RESID 25 (V): H 8.361 8.361 8.213 0.148 RESID 26 (T): HA 4.490 4.490 4.814 -0.324 RESID 26 (T): CA 60.630 60.630 61.102 -0.472 RESID 26 (T): CB 70.718 70.718 70.839 -0.121 RESID 26 (T): H 8.547 8.547 8.251 0.296 RESID 27 (R): HA 5.107 5.107 4.907 0.200 RESID 27 (R): CA 55.546 55.546 54.392 1.154 RESID 27 (R): CB 32.316 32.316 33.613 -1.297 RESID 27 (R): H 8.225 8.225 8.527 -0.302 RESID 28 (S): HA 4.889 4.889 4.809 0.080 RESID 28 (S): CA 57.534 57.534 57.529 0.005 RESID 28 (S): CB 66.541 66.541 66.640 -0.099 RESID 28 (S): H 8.680 8.680 8.716 -0.036 RESID 29 (C): HA 5.114 5.114 4.990 0.124 RESID 29 (C): CA 54.668 54.668 58.787 -4.119 RESID 29 (C): CB 39.889 39.889 30.245 9.644 RESID 29 (C): H 8.181 8.181 8.918 -0.737 RESID 30 (E): HA 4.691 4.691 4.621 0.070 RESID 30 (E): CA 54.092 54.092 55.103 -1.011 RESID 30 (E): CB 31.967 31.967 32.279 -0.312 RESID 30 (E): H 9.198 9.198 8.444 0.754 RESID 31 (K): HA 4.409 4.409 4.593 -0.184 RESID 31 (K): CA 57.022 57.022 56.105 0.917 RESID 31 (K): CB 32.905 32.905 33.316 -0.411 RESID 31 (K): H 8.735 8.735 8.564 0.171 RESID 32 (T): HA 4.358 4.358 4.567 -0.209 RESID 32 (T): CA 61.434 61.434 62.034 -0.600 RESID 32 (T): CB 69.840 69.840 69.079 0.761 RESID 32 (T): H 8.279 8.279 8.965 -0.686 RESID 33 (T): HA 4.338 4.338 4.469 -0.131 RESID 33 (T): CA 61.694 61.694 62.117 -0.423 RESID 33 (T): CB 69.959 69.959 69.056 0.903 RESID 33 (T): H 8.149 8.149 8.155 -0.006 RESID 34 (G): CA 45.205 45.205 45.655 -0.450 RESID 34 (G): H 8.243 8.243 8.581 -0.338 RESID 35 (N): HA 4.549 4.549 4.771 -0.222 RESID 35 (N): CA 53.289 53.289 51.754 1.535 RESID 35 (N): CB 38.557 38.557 40.980 -2.422 RESID 35 (N): H 8.240 8.240 7.574 0.666 RESID 36 (F): HA 4.581 4.581 4.703 -0.122 RESID 36 (F): CA 57.806 57.806 57.829 -0.023 RESID 36 (F): CB 39.259 39.259 40.659 -1.400 RESID 36 (F): H 8.068 8.068 8.707 -0.639 RESID 37 (T): HA 4.110 4.110 4.602 -0.492 RESID 37 (T): CA 62.448 62.448 61.170 1.278 RESID 37 (T): CB 69.437 69.437 70.662 -1.225 RESID 37 (T): H 8.046 8.046 8.436 -0.390 RESID 38 (E): HA 4.351 4.351 4.430 -0.079 RESID 38 (E): CA 54.983 54.983 55.974 -0.990 RESID 38 (E): CB 32.685 32.685 31.188 1.498 RESID 38 (E): H 7.775 7.775 8.487 -0.712 RESID 39 (C): HA 4.799 4.799 4.565 0.234 RESID 39 (C): CA 53.291 53.291 56.662 -3.371 RESID 39 (C): CB 38.357 38.357 25.830 12.527 RESID 39 (C): H 8.545 8.545 8.469 0.076 RESID 40 (P): HA 4.351 4.351 4.327 0.024 RESID 40 (P): CA 63.300 63.300 63.451 -0.151 RESID 40 (P): CB 32.052 32.052 32.135 -0.083 RESID 41 (G): CA 45.145 45.145 46.077 -0.932 RESID 41 (G): H 8.401 8.401 8.503 -0.102 RESID 42 (L): HA 4.353 4.353 4.661 -0.308 RESID 42 (L): CA 54.989 54.989 53.436 1.553 RESID 42 (L): CB 42.701 42.701 44.015 -1.314 RESID 42 (L): H 8.090 8.090 7.518 0.572 RESID 43 (T): HA 4.505 4.505 4.440 0.065 RESID 43 (T): CA 59.856 59.856 60.816 -0.960 RESID 43 (T): CB 69.670 69.670 69.124 0.547 RESID 43 (T): H 8.103 8.103 8.113 -0.010 RESID 44 (P): HA 4.354 4.354 4.345 0.009 RESID 44 (P): CA 63.143 63.143 63.812 -0.669 RESID 44 (P): CB 32.082 32.082 31.724 0.358 RESID 45 (I): HA 4.042 4.042 3.854 0.188 RESID 45 (I): CA 61.070 61.070 61.973 -0.903 RESID 45 (I): CB 38.895 38.895 37.517 1.378 RESID 45 (I): H 8.129 8.129 7.587 0.542 N HA C CA CB H RESID 3 (C): ----- 0.233 ----- ----- ----- -1.339 RESID 4 (S): ----- 0.285 ----- -2.018 1.367 -0.490 RESID 5 (E): ----- 0.049 ----- -0.711 -0.092 0.339 RESID 6 (N): ----- -0.285 ----- 1.096 -0.723 0.302 RESID 7 (G): ----- ----- ----- 2.034 ----- 0.505 RESID 8 (D): ----- 0.173 ----- ----- -0.091 -0.531 RESID 9 (C): ----- 0.592 ----- ----- 12.871 -0.142 RESID 10 (A): ----- -0.197 ----- 0.256 -0.985 0.438 RESID 11 (A): ----- -0.145 ----- -0.463 -0.277 -0.436 RESID 12 (D): ----- -0.335 ----- -1.844 -3.257 -0.538 RESID 13 (E): ----- 0.583 ----- -2.073 2.697 -0.273 RESID 14 (C): ----- -0.074 ----- -5.592 13.838 -0.096 RESID 15 (C): ----- -0.537 ----- -2.623 9.096 0.219 RESID 16 (V): ----- -0.052 ----- -0.988 -1.123 -0.003 RESID 17 (D): ----- 0.057 ----- -0.267 -2.706 0.066 RESID 18 (T): ----- -0.347 ----- 1.208 0.022 0.050 RESID 19 (V): ----- 0.274 ----- -0.553 0.508 -0.276 RESID 20 (F): ----- -0.149 ----- -1.111 1.942 0.674 RESID 21 (E): ----- -0.495 ----- 0.649 -3.650 0.971 RESID 22 (G): ----- ----- ----- 1.331 ----- 0.023 RESID 23 (D): ----- 0.043 ----- -2.683 -2.297 0.027 RESID 24 (M): ----- 0.064 ----- 0.717 -3.834 0.678 RESID 25 (V): ----- 0.324 ----- 0.757 -1.188 0.148 RESID 26 (T): ----- -0.324 ----- -0.472 -0.121 0.296 RESID 27 (R): ----- 0.200 ----- 1.154 -1.297 -0.302 RESID 28 (S): ----- 0.080 ----- 0.005 -0.099 -0.036 RESID 29 (C): ----- 0.124 ----- -4.119 9.644 -0.737 RESID 30 (E): ----- 0.070 ----- -1.011 -0.312 0.754 RESID 31 (K): ----- -0.184 ----- 0.917 -0.411 0.171 RESID 32 (T): ----- -0.209 ----- -0.600 0.761 -0.686 RESID 33 (T): ----- -0.131 ----- -0.423 0.903 -0.006 RESID 34 (G): ----- ----- ----- -0.450 ----- -0.338 RESID 35 (N): ----- -0.222 ----- 1.535 -2.422 0.666 RESID 36 (F): ----- -0.122 ----- -0.023 -1.400 -0.639 RESID 37 (T): ----- -0.492 ----- 1.278 -1.225 -0.390 RESID 38 (E): ----- -0.079 ----- -0.990 1.498 -0.712 RESID 39 (C): ----- 0.234 ----- -3.371 12.527 0.076 RESID 40 (P): ----- 0.024 ----- -0.151 -0.083 ----- RESID 41 (G): ----- ----- ----- -0.932 ----- -0.102 RESID 42 (L): ----- -0.308 ----- 1.553 -1.314 0.572 RESID 43 (T): ----- 0.065 ----- -0.960 0.547 -0.010 RESID 44 (P): ----- 0.009 ----- -0.669 0.358 ----- RESID 45 (I): ----- 0.188 ----- -0.903 1.378 0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 48 Average Difference: 0.027 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 41 Average Difference: 0.498 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 4.466 ppm Count: 39 Average Difference: -1.040 +/- 4.400 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 42 Average Difference: 0.010 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.606 -0.029 RESID 2 (L): CA 55.390 55.390 54.161 1.229 RESID 2 (L): CB 42.546 42.546 42.804 -0.258 RESID 2 (L): H 8.436 8.436 7.858 0.578 RESID 3 (C): HA 4.791 4.791 4.636 0.155 RESID 3 (C): H 7.923 7.923 8.990 -1.067 RESID 4 (S): HA 4.474 4.474 4.177 0.297 RESID 4 (S): CA 58.958 58.958 60.770 -1.812 RESID 4 (S): CB 64.696 64.696 63.431 1.265 RESID 4 (S): H 8.911 8.911 9.508 -0.597 RESID 5 (E): HA 4.495 4.495 4.395 0.100 RESID 5 (E): CA 54.435 54.435 54.903 -0.467 RESID 5 (E): CB 30.458 30.458 30.888 -0.430 RESID 5 (E): H 8.046 8.046 7.677 0.369 RESID 6 (N): HA 4.270 4.270 4.552 -0.282 RESID 6 (N): CA 56.623 56.623 55.594 1.029 RESID 6 (N): CB 38.041 38.041 38.702 -0.661 RESID 6 (N): H 8.956 8.956 8.671 0.285 RESID 7 (G): CA 46.005 46.005 43.903 2.102 RESID 7 (G): H 8.465 8.465 8.023 0.442 RESID 8 (D): HA 4.620 4.620 4.448 0.172 RESID 8 (D): CB 41.111 41.111 41.229 -0.118 RESID 8 (D): H 7.611 7.611 8.016 -0.405 RESID 9 (C): HA 4.904 4.904 4.303 0.601 RESID 9 (C): CB 39.884 39.884 27.145 12.739 RESID 9 (C): H 7.872 7.872 8.311 -0.439 RESID 10 (A): HA 4.249 4.249 4.361 -0.112 RESID 10 (A): CA 51.715 51.715 51.477 0.238 RESID 10 (A): CB 19.509 19.509 20.727 -1.218 RESID 10 (A): H 7.784 7.784 7.345 0.439 RESID 11 (A): HA 4.001 4.001 4.038 -0.037 RESID 11 (A): CA 54.117 54.117 54.756 -0.639 RESID 11 (A): CB 18.276 18.276 18.357 -0.081 RESID 11 (A): H 8.179 8.179 8.575 -0.396 RESID 12 (D): HA 4.379 4.379 4.711 -0.332 RESID 12 (D): CA 52.855 52.855 54.764 -1.909 RESID 12 (D): CB 37.491 37.491 40.678 -3.187 RESID 12 (D): H 8.150 8.150 8.675 -0.525 RESID 13 (E): HA 4.906 4.906 4.522 0.384 RESID 13 (E): CA 54.279 54.279 55.908 -1.629 RESID 13 (E): CB 33.587 33.587 30.814 2.773 RESID 13 (E): H 7.644 7.644 7.986 -0.342 RESID 14 (C): HA 4.836 4.836 5.216 -0.380 RESID 14 (C): CA 52.564 52.564 57.619 -5.055 RESID 14 (C): CB 42.391 42.391 29.270 13.121 RESID 14 (C): H 8.562 8.562 9.347 -0.785 RESID 15 (C): HA 4.790 4.790 5.454 -0.664 RESID 15 (C): CA 55.772 55.772 57.908 -2.136 RESID 15 (C): CB 39.212 39.212 30.236 8.976 RESID 15 (C): H 9.017 9.017 9.011 0.006 RESID 16 (V): HA 4.475 4.475 4.496 -0.021 RESID 16 (V): CA 60.302 60.302 61.553 -1.251 RESID 16 (V): CB 35.546 35.546 36.665 -1.119 RESID 16 (V): H 8.676 8.676 8.623 0.053 RESID 17 (D): HA 4.957 4.957 4.946 0.011 RESID 17 (D): CA 53.339 53.339 53.452 -0.112 RESID 17 (D): CB 38.756 38.756 41.471 -2.715 RESID 17 (D): H 8.606 8.606 8.521 0.085 RESID 18 (T): HA 4.370 4.370 4.755 -0.385 RESID 18 (T): CA 61.552 61.552 60.423 1.129 RESID 18 (T): CB 70.647 70.647 70.447 0.200 RESID 18 (T): H 8.762 8.762 8.784 -0.022 RESID 19 (V): HA 4.361 4.361 4.070 0.291 RESID 19 (V): CA 61.921 61.921 62.663 -0.741 RESID 19 (V): CB 33.067 33.067 32.936 0.131 RESID 19 (V): H 8.147 8.147 8.436 -0.289 RESID 20 (F): HA 4.732 4.732 4.681 0.051 RESID 20 (F): CA 56.978 56.978 58.508 -1.530 RESID 20 (F): CB 40.819 40.819 38.329 2.490 RESID 20 (F): H 8.802 8.802 8.039 0.763 RESID 21 (E): HA 4.016 4.016 4.235 -0.219 RESID 21 (E): CA 55.899 55.899 57.041 -1.142 RESID 21 (E): CB 27.990 27.990 29.775 -1.785 RESID 21 (E): H 8.366 8.366 8.635 -0.269 RESID 22 (G): CA 46.383 46.383 44.887 1.496 RESID 22 (G): H 8.456 8.456 7.783 0.673 RESID 23 (D): HA 4.603 4.603 4.480 0.123 RESID 23 (D): CA 52.907 52.907 55.518 -2.611 RESID 23 (D): CB 38.630 38.630 40.994 -2.364 RESID 23 (D): H 8.244 8.244 8.337 -0.093 RESID 24 (M): HA 4.571 4.571 4.555 0.016 RESID 24 (M): CA 55.181 55.181 54.580 0.601 RESID 24 (M): CB 31.917 31.917 34.349 -2.432 RESID 24 (M): H 7.990 7.990 7.431 0.559 RESID 25 (V): HA 4.501 4.501 3.811 0.690 RESID 25 (V): CA 61.914 61.914 62.765 -0.851 RESID 25 (V): CB 33.464 33.464 32.164 1.300 RESID 25 (V): H 8.361 8.361 8.384 -0.023 RESID 26 (T): HA 4.490 4.490 4.725 -0.235 RESID 26 (T): CA 60.630 60.630 61.404 -0.774 RESID 26 (T): CB 70.718 70.718 71.732 -1.014 RESID 26 (T): H 8.547 8.547 8.265 0.282 RESID 27 (R): HA 5.107 5.107 4.786 0.321 RESID 27 (R): CA 55.546 55.546 55.140 0.406 RESID 27 (R): CB 32.316 32.316 34.221 -1.905 RESID 27 (R): H 8.225 8.225 8.631 -0.406 RESID 28 (S): HA 4.889 4.889 4.785 0.104 RESID 28 (S): CA 57.534 57.534 57.181 0.353 RESID 28 (S): CB 66.541 66.541 66.263 0.278 RESID 28 (S): H 8.680 8.680 8.571 0.109 RESID 29 (C): HA 5.114 5.114 5.170 -0.056 RESID 29 (C): CA 54.668 54.668 58.636 -3.968 RESID 29 (C): CB 39.889 39.889 30.637 9.252 RESID 29 (C): H 8.181 8.181 8.828 -0.647 RESID 30 (E): HA 4.691 4.691 4.640 0.051 RESID 30 (E): CA 54.092 54.092 54.026 0.066 RESID 30 (E): CB 31.967 31.967 31.481 0.486 RESID 30 (E): H 9.198 9.198 8.455 0.743 RESID 31 (K): HA 4.409 4.409 4.690 -0.281 RESID 31 (K): CA 57.022 57.022 55.061 1.961 RESID 31 (K): CB 32.905 32.905 34.896 -1.991 RESID 31 (K): H 8.735 8.735 8.336 0.399 RESID 32 (T): HA 4.358 4.358 4.607 -0.249 RESID 32 (T): CA 61.434 61.434 62.037 -0.603 RESID 32 (T): CB 69.840 69.840 69.028 0.812 RESID 32 (T): H 8.279 8.279 8.317 -0.038 RESID 33 (T): HA 4.338 4.338 4.520 -0.182 RESID 33 (T): CA 61.694 61.694 62.038 -0.343 RESID 33 (T): CB 69.959 69.959 69.433 0.526 RESID 33 (T): H 8.149 8.149 8.142 0.007 RESID 34 (G): CA 45.205 45.205 45.083 0.122 RESID 34 (G): H 8.243 8.243 8.491 -0.248 RESID 35 (N): HA 4.549 4.549 4.794 -0.245 RESID 35 (N): CA 53.289 53.289 52.148 1.141 RESID 35 (N): CB 38.557 38.557 40.204 -1.647 RESID 35 (N): H 8.240 8.240 7.785 0.455 RESID 36 (F): HA 4.581 4.581 4.735 -0.154 RESID 36 (F): CA 57.806 57.806 57.974 -0.168 RESID 36 (F): CB 39.259 39.259 40.577 -1.318 RESID 36 (F): H 8.068 8.068 8.630 -0.562 RESID 37 (T): HA 4.110 4.110 4.437 -0.327 RESID 37 (T): CA 62.448 62.448 61.024 1.424 RESID 37 (T): CB 69.437 69.437 69.813 -0.376 RESID 37 (T): H 8.046 8.046 8.442 -0.396 RESID 38 (E): HA 4.351 4.351 4.481 -0.130 RESID 38 (E): CA 54.983 54.983 56.101 -1.118 RESID 38 (E): CB 32.685 32.685 31.326 1.359 RESID 38 (E): H 7.775 7.775 8.439 -0.664 RESID 39 (C): HA 4.799 4.799 4.509 0.290 RESID 39 (C): CA 53.291 53.291 56.528 -3.237 RESID 39 (C): CB 38.357 38.357 25.654 12.703 RESID 39 (C): H 8.545 8.545 8.563 -0.018 RESID 40 (P): HA 4.351 4.351 4.509 -0.158 RESID 40 (P): CA 63.300 63.300 62.956 0.344 RESID 40 (P): CB 32.052 32.052 32.590 -0.538 RESID 41 (G): CA 45.145 45.145 45.808 -0.663 RESID 41 (G): H 8.401 8.401 8.504 -0.103 RESID 42 (L): HA 4.353 4.353 4.571 -0.218 RESID 42 (L): CA 54.989 54.989 53.977 1.012 RESID 42 (L): CB 42.701 42.701 43.736 -1.035 RESID 42 (L): H 8.090 8.090 7.487 0.603 RESID 43 (T): HA 4.505 4.505 4.566 -0.061 RESID 43 (T): CA 59.856 59.856 59.771 0.085 RESID 43 (T): CB 69.670 69.670 69.004 0.666 RESID 43 (T): H 8.103 8.103 8.295 -0.192 RESID 44 (P): HA 4.354 4.354 4.396 -0.042 RESID 44 (P): CA 63.143 63.143 64.454 -1.312 RESID 44 (P): CB 32.082 32.082 31.224 0.859 RESID 45 (I): HA 4.042 4.042 4.015 0.027 RESID 45 (I): CA 61.070 61.070 61.618 -0.548 RESID 45 (I): CB 38.895 38.895 37.101 1.794 RESID 45 (I): H 8.129 8.129 7.585 0.544 N HA C CA CB H RESID 3 (C): ----- 0.155 ----- ----- ----- -1.067 RESID 4 (S): ----- 0.297 ----- -1.812 1.265 -0.597 RESID 5 (E): ----- 0.100 ----- -0.467 -0.430 0.369 RESID 6 (N): ----- -0.282 ----- 1.029 -0.661 0.285 RESID 7 (G): ----- ----- ----- 2.102 ----- 0.442 RESID 8 (D): ----- 0.172 ----- ----- -0.118 -0.405 RESID 9 (C): ----- 0.601 ----- ----- 12.739 -0.439 RESID 10 (A): ----- -0.112 ----- 0.238 -1.218 0.439 RESID 11 (A): ----- -0.037 ----- -0.639 -0.081 -0.396 RESID 12 (D): ----- -0.332 ----- -1.909 -3.187 -0.525 RESID 13 (E): ----- 0.384 ----- -1.629 2.773 -0.342 RESID 14 (C): ----- -0.380 ----- -5.055 13.121 -0.785 RESID 15 (C): ----- -0.664 ----- -2.136 8.976 0.006 RESID 16 (V): ----- -0.021 ----- -1.251 -1.119 0.053 RESID 17 (D): ----- 0.011 ----- -0.112 -2.715 0.085 RESID 18 (T): ----- -0.385 ----- 1.129 0.200 -0.022 RESID 19 (V): ----- 0.291 ----- -0.741 0.131 -0.289 RESID 20 (F): ----- 0.051 ----- -1.530 2.490 0.763 RESID 21 (E): ----- -0.219 ----- -1.142 -1.785 -0.269 RESID 22 (G): ----- ----- ----- 1.496 ----- 0.673 RESID 23 (D): ----- 0.123 ----- -2.611 -2.364 -0.093 RESID 24 (M): ----- 0.016 ----- 0.601 -2.432 0.559 RESID 25 (V): ----- 0.690 ----- -0.851 1.300 -0.023 RESID 26 (T): ----- -0.235 ----- -0.774 -1.014 0.282 RESID 27 (R): ----- 0.321 ----- 0.406 -1.905 -0.406 RESID 28 (S): ----- 0.104 ----- 0.353 0.278 0.109 RESID 29 (C): ----- -0.056 ----- -3.968 9.252 -0.647 RESID 30 (E): ----- 0.051 ----- 0.066 0.486 0.743 RESID 31 (K): ----- -0.281 ----- 1.961 -1.991 0.399 RESID 32 (T): ----- -0.249 ----- -0.603 0.812 -0.038 RESID 33 (T): ----- -0.182 ----- -0.343 0.526 0.007 RESID 34 (G): ----- ----- ----- 0.122 ----- -0.248 RESID 35 (N): ----- -0.245 ----- 1.141 -1.647 0.455 RESID 36 (F): ----- -0.154 ----- -0.168 -1.318 -0.562 RESID 37 (T): ----- -0.327 ----- 1.424 -0.376 -0.396 RESID 38 (E): ----- -0.130 ----- -1.118 1.359 -0.664 RESID 39 (C): ----- 0.290 ----- -3.237 12.703 -0.018 RESID 40 (P): ----- -0.158 ----- 0.344 -0.538 ----- RESID 41 (G): ----- ----- ----- -0.663 ----- -0.103 RESID 42 (L): ----- -0.218 ----- 1.012 -1.035 0.603 RESID 43 (T): ----- -0.061 ----- 0.085 0.666 -0.192 RESID 44 (P): ----- -0.042 ----- -1.312 0.859 ----- RESID 45 (I): ----- 0.027 ----- -0.548 1.794 0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 48 Average Difference: 0.011 +/- 0.277 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: 1.594 ppm Count: 41 Average Difference: 0.485 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 4.347 ppm Count: 39 Average Difference: -1.168 +/- 4.242 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 42 Average Difference: 0.027 +/- 0.461 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.696 -0.119 RESID 2 (L): CA 55.390 55.390 54.788 0.602 RESID 2 (L): CB 42.546 42.546 43.228 -0.682 RESID 2 (L): H 8.436 8.436 7.965 0.471 RESID 3 (C): HA 4.791 4.791 4.499 0.292 RESID 3 (C): H 7.923 7.923 9.620 -1.697 RESID 4 (S): HA 4.474 4.474 4.141 0.333 RESID 4 (S): CA 58.958 58.958 60.409 -1.451 RESID 4 (S): CB 64.696 64.696 62.767 1.929 RESID 4 (S): H 8.911 8.911 8.655 0.256 RESID 5 (E): HA 4.495 4.495 4.539 -0.044 RESID 5 (E): CA 54.435 54.435 55.031 -0.596 RESID 5 (E): CB 30.458 30.458 31.185 -0.727 RESID 5 (E): H 8.046 8.046 7.767 0.279 RESID 6 (N): HA 4.270 4.270 4.557 -0.287 RESID 6 (N): CA 56.623 56.623 55.468 1.155 RESID 6 (N): CB 38.041 38.041 38.615 -0.574 RESID 6 (N): H 8.956 8.956 8.741 0.215 RESID 7 (G): CA 46.005 46.005 43.995 2.010 RESID 7 (G): H 8.465 8.465 8.150 0.315 RESID 8 (D): HA 4.620 4.620 4.644 -0.024 RESID 8 (D): CB 41.111 41.111 41.104 0.007 RESID 8 (D): H 7.611 7.611 7.679 -0.068 RESID 9 (C): HA 4.904 4.904 4.327 0.577 RESID 9 (C): CB 39.884 39.884 27.134 12.750 RESID 9 (C): H 7.872 7.872 8.415 -0.543 RESID 10 (A): HA 4.249 4.249 4.353 -0.104 RESID 10 (A): CA 51.715 51.715 51.550 0.165 RESID 10 (A): CB 19.509 19.509 20.572 -1.063 RESID 10 (A): H 7.784 7.784 7.431 0.353 RESID 11 (A): HA 4.001 4.001 4.042 -0.041 RESID 11 (A): CA 54.117 54.117 54.513 -0.396 RESID 11 (A): CB 18.276 18.276 18.465 -0.189 RESID 11 (A): H 8.179 8.179 8.500 -0.321 RESID 12 (D): HA 4.379 4.379 4.604 -0.225 RESID 12 (D): CA 52.855 52.855 54.730 -1.875 RESID 12 (D): CB 37.491 37.491 40.885 -3.394 RESID 12 (D): H 8.150 8.150 8.613 -0.463 RESID 13 (E): HA 4.906 4.906 4.290 0.616 RESID 13 (E): CA 54.279 54.279 56.490 -2.211 RESID 13 (E): CB 33.587 33.587 30.863 2.724 RESID 13 (E): H 7.644 7.644 7.824 -0.180 RESID 14 (C): HA 4.836 4.836 5.456 -0.620 RESID 14 (C): CA 52.564 52.564 57.432 -4.868 RESID 14 (C): CB 42.391 42.391 29.031 13.360 RESID 14 (C): H 8.562 8.562 8.679 -0.117 RESID 15 (C): HA 4.790 4.790 5.485 -0.695 RESID 15 (C): CA 55.772 55.772 57.543 -1.771 RESID 15 (C): CB 39.212 39.212 29.762 9.450 RESID 15 (C): H 9.017 9.017 8.799 0.218 RESID 16 (V): HA 4.475 4.475 4.561 -0.086 RESID 16 (V): CA 60.302 60.302 60.833 -0.531 RESID 16 (V): CB 35.546 35.546 35.839 -0.293 RESID 16 (V): H 8.676 8.676 8.558 0.118 RESID 17 (D): HA 4.957 4.957 4.913 0.044 RESID 17 (D): CA 53.339 53.339 53.543 -0.204 RESID 17 (D): CB 38.756 38.756 41.754 -2.998 RESID 17 (D): H 8.606 8.606 8.592 0.014 RESID 18 (T): HA 4.370 4.370 4.657 -0.287 RESID 18 (T): CA 61.552 61.552 60.283 1.268 RESID 18 (T): CB 70.647 70.647 70.432 0.215 RESID 18 (T): H 8.762 8.762 8.855 -0.093 RESID 19 (V): HA 4.361 4.361 4.056 0.305 RESID 19 (V): CA 61.921 61.921 62.223 -0.302 RESID 19 (V): CB 33.067 33.067 32.367 0.700 RESID 19 (V): H 8.147 8.147 8.299 -0.152 RESID 20 (F): HA 4.732 4.732 4.696 0.036 RESID 20 (F): CA 56.978 56.978 58.318 -1.339 RESID 20 (F): CB 40.819 40.819 38.356 2.462 RESID 20 (F): H 8.802 8.802 7.983 0.819 RESID 21 (E): HA 4.016 4.016 4.245 -0.229 RESID 21 (E): CA 55.899 55.899 56.895 -0.996 RESID 21 (E): CB 27.990 27.990 29.706 -1.716 RESID 21 (E): H 8.366 8.366 8.590 -0.224 RESID 22 (G): CA 46.383 46.383 44.846 1.536 RESID 22 (G): H 8.456 8.456 7.722 0.734 RESID 23 (D): HA 4.603 4.603 4.466 0.137 RESID 23 (D): CA 52.907 52.907 55.473 -2.566 RESID 23 (D): CB 38.630 38.630 41.079 -2.449 RESID 23 (D): H 8.244 8.244 8.092 0.152 RESID 24 (M): HA 4.571 4.571 4.561 0.010 RESID 24 (M): CA 55.181 55.181 54.880 0.301 RESID 24 (M): CB 31.917 31.917 34.056 -2.139 RESID 24 (M): H 7.990 7.990 7.364 0.626 RESID 25 (V): HA 4.501 4.501 3.878 0.623 RESID 25 (V): CA 61.914 61.914 62.642 -0.728 RESID 25 (V): CB 33.464 33.464 32.163 1.302 RESID 25 (V): H 8.361 8.361 8.295 0.066 RESID 26 (T): HA 4.490 4.490 4.770 -0.280 RESID 26 (T): CA 60.630 60.630 61.130 -0.500 RESID 26 (T): CB 70.718 70.718 71.159 -0.441 RESID 26 (T): H 8.547 8.547 8.288 0.259 RESID 27 (R): HA 5.107 5.107 5.096 0.011 RESID 27 (R): CA 55.546 55.546 54.442 1.104 RESID 27 (R): CB 32.316 32.316 33.446 -1.130 RESID 27 (R): H 8.225 8.225 8.575 -0.350 RESID 28 (S): HA 4.889 4.889 4.798 0.091 RESID 28 (S): CA 57.534 57.534 58.372 -0.838 RESID 28 (S): CB 66.541 66.541 65.389 1.151 RESID 28 (S): H 8.680 8.680 8.404 0.276 RESID 29 (C): HA 5.114 5.114 5.220 -0.106 RESID 29 (C): CA 54.668 54.668 58.648 -3.980 RESID 29 (C): CB 39.889 39.889 30.561 9.328 RESID 29 (C): H 8.181 8.181 8.580 -0.399 RESID 30 (E): HA 4.691 4.691 4.689 0.002 RESID 30 (E): CA 54.092 54.092 54.565 -0.473 RESID 30 (E): CB 31.967 31.967 32.618 -0.651 RESID 30 (E): H 9.198 9.198 8.447 0.751 RESID 31 (K): HA 4.409 4.409 4.642 -0.233 RESID 31 (K): CA 57.022 57.022 55.751 1.271 RESID 31 (K): CB 32.905 32.905 33.589 -0.684 RESID 31 (K): H 8.735 8.735 8.458 0.277 RESID 32 (T): HA 4.358 4.358 4.396 -0.038 RESID 32 (T): CA 61.434 61.434 62.571 -1.137 RESID 32 (T): CB 69.840 69.840 69.050 0.790 RESID 32 (T): H 8.279 8.279 8.471 -0.192 RESID 33 (T): HA 4.338 4.338 4.437 -0.099 RESID 33 (T): CA 61.694 61.694 61.529 0.165 RESID 33 (T): CB 69.959 69.959 70.998 -1.039 RESID 33 (T): H 8.149 8.149 8.006 0.143 RESID 34 (G): CA 45.205 45.205 46.230 -1.025 RESID 34 (G): H 8.243 8.243 8.723 -0.480 RESID 35 (N): HA 4.549 4.549 4.994 -0.445 RESID 35 (N): CA 53.289 53.289 52.142 1.147 RESID 35 (N): CB 38.557 38.557 40.758 -2.201 RESID 35 (N): H 8.240 8.240 8.535 -0.295 RESID 36 (F): HA 4.581 4.581 4.523 0.058 RESID 36 (F): CA 57.806 57.806 59.554 -1.748 RESID 36 (F): CB 39.259 39.259 39.791 -0.532 RESID 36 (F): H 8.068 8.068 8.591 -0.523 RESID 37 (T): HA 4.110 4.110 4.427 -0.317 RESID 37 (T): CA 62.448 62.448 60.791 1.657 RESID 37 (T): CB 69.437 69.437 70.125 -0.688 RESID 37 (T): H 8.046 8.046 8.270 -0.224 RESID 38 (E): HA 4.351 4.351 4.628 -0.277 RESID 38 (E): CA 54.983 54.983 55.499 -0.516 RESID 38 (E): CB 32.685 32.685 31.187 1.498 RESID 38 (E): H 7.775 7.775 8.571 -0.796 RESID 39 (C): HA 4.799 4.799 4.603 0.196 RESID 39 (C): CA 53.291 53.291 56.148 -2.857 RESID 39 (C): CB 38.357 38.357 26.282 12.075 RESID 39 (C): H 8.545 8.545 8.385 0.160 RESID 40 (P): HA 4.351 4.351 4.487 -0.136 RESID 40 (P): CA 63.300 63.300 63.038 0.261 RESID 40 (P): CB 32.052 32.052 32.309 -0.257 RESID 41 (G): CA 45.145 45.145 45.297 -0.152 RESID 41 (G): H 8.401 8.401 8.494 -0.093 RESID 42 (L): HA 4.353 4.353 4.529 -0.176 RESID 42 (L): CA 54.989 54.989 54.441 0.548 RESID 42 (L): CB 42.701 42.701 43.432 -0.731 RESID 42 (L): H 8.090 8.090 7.396 0.694 RESID 43 (T): HA 4.505 4.505 4.760 -0.255 RESID 43 (T): CA 59.856 59.856 59.631 0.225 RESID 43 (T): CB 69.670 69.670 69.621 0.049 RESID 43 (T): H 8.103 8.103 8.365 -0.262 RESID 44 (P): HA 4.354 4.354 4.636 -0.282 RESID 44 (P): CA 63.143 63.143 63.824 -0.681 RESID 44 (P): CB 32.082 32.082 31.808 0.274 RESID 45 (I): HA 4.042 4.042 3.924 0.118 RESID 45 (I): CA 61.070 61.070 61.785 -0.715 RESID 45 (I): CB 38.895 38.895 37.485 1.410 RESID 45 (I): H 8.129 8.129 7.794 0.335 N HA C CA CB H RESID 3 (C): ----- 0.292 ----- ----- ----- -1.697 RESID 4 (S): ----- 0.333 ----- -1.451 1.929 0.256 RESID 5 (E): ----- -0.044 ----- -0.596 -0.727 0.279 RESID 6 (N): ----- -0.287 ----- 1.155 -0.574 0.215 RESID 7 (G): ----- ----- ----- 2.010 ----- 0.315 RESID 8 (D): ----- -0.024 ----- ----- 0.007 -0.068 RESID 9 (C): ----- 0.577 ----- ----- 12.750 -0.543 RESID 10 (A): ----- -0.104 ----- 0.165 -1.063 0.353 RESID 11 (A): ----- -0.041 ----- -0.396 -0.189 -0.321 RESID 12 (D): ----- -0.225 ----- -1.875 -3.394 -0.463 RESID 13 (E): ----- 0.616 ----- -2.211 2.724 -0.180 RESID 14 (C): ----- -0.620 ----- -4.868 13.360 -0.117 RESID 15 (C): ----- -0.695 ----- -1.771 9.450 0.218 RESID 16 (V): ----- -0.086 ----- -0.531 -0.293 0.118 RESID 17 (D): ----- 0.044 ----- -0.204 -2.998 0.014 RESID 18 (T): ----- -0.287 ----- 1.268 0.215 -0.093 RESID 19 (V): ----- 0.305 ----- -0.302 0.700 -0.152 RESID 20 (F): ----- 0.036 ----- -1.339 2.462 0.819 RESID 21 (E): ----- -0.229 ----- -0.996 -1.716 -0.224 RESID 22 (G): ----- ----- ----- 1.536 ----- 0.734 RESID 23 (D): ----- 0.137 ----- -2.566 -2.449 0.152 RESID 24 (M): ----- 0.010 ----- 0.301 -2.139 0.626 RESID 25 (V): ----- 0.623 ----- -0.728 1.302 0.066 RESID 26 (T): ----- -0.280 ----- -0.500 -0.441 0.259 RESID 27 (R): ----- 0.011 ----- 1.104 -1.130 -0.350 RESID 28 (S): ----- 0.091 ----- -0.838 1.151 0.276 RESID 29 (C): ----- -0.106 ----- -3.980 9.328 -0.399 RESID 30 (E): ----- 0.002 ----- -0.473 -0.651 0.751 RESID 31 (K): ----- -0.233 ----- 1.271 -0.684 0.277 RESID 32 (T): ----- -0.038 ----- -1.137 0.790 -0.192 RESID 33 (T): ----- -0.099 ----- 0.165 -1.039 0.143 RESID 34 (G): ----- ----- ----- -1.025 ----- -0.480 RESID 35 (N): ----- -0.445 ----- 1.147 -2.201 -0.295 RESID 36 (F): ----- 0.058 ----- -1.748 -0.532 -0.523 RESID 37 (T): ----- -0.317 ----- 1.657 -0.688 -0.224 RESID 38 (E): ----- -0.277 ----- -0.516 1.498 -0.796 RESID 39 (C): ----- 0.196 ----- -2.857 12.075 0.160 RESID 40 (P): ----- -0.136 ----- 0.261 -0.257 ----- RESID 41 (G): ----- ----- ----- -0.152 ----- -0.093 RESID 42 (L): ----- -0.176 ----- 0.548 -0.731 0.694 RESID 43 (T): ----- -0.255 ----- 0.225 0.049 -0.262 RESID 44 (P): ----- -0.282 ----- -0.681 0.274 ----- RESID 45 (I): ----- 0.118 ----- -0.715 1.410 0.335 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 48 Average Difference: 0.033 +/- 0.303 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: 1.540 ppm Count: 41 Average Difference: 0.513 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 4.341 ppm Count: 39 Average Difference: -1.202 +/- 4.226 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 42 Average Difference: -0.001 +/- 0.470 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.714 -0.137 RESID 2 (L): CA 55.390 55.390 54.374 1.016 RESID 2 (L): CB 42.546 42.546 43.366 -0.820 RESID 2 (L): H 8.436 8.436 8.008 0.428 RESID 3 (C): HA 4.791 4.791 4.508 0.283 RESID 3 (C): H 7.923 7.923 9.616 -1.693 RESID 4 (S): HA 4.474 4.474 4.144 0.330 RESID 4 (S): CA 58.958 58.958 60.588 -1.630 RESID 4 (S): CB 64.696 64.696 63.017 1.679 RESID 4 (S): H 8.911 8.911 8.658 0.253 RESID 5 (E): HA 4.495 4.495 4.492 0.003 RESID 5 (E): CA 54.435 54.435 54.796 -0.361 RESID 5 (E): CB 30.458 30.458 31.291 -0.833 RESID 5 (E): H 8.046 8.046 7.778 0.268 RESID 6 (N): HA 4.270 4.270 4.671 -0.401 RESID 6 (N): CA 56.623 56.623 55.960 0.663 RESID 6 (N): CB 38.041 38.041 38.721 -0.680 RESID 6 (N): H 8.956 8.956 8.640 0.316 RESID 7 (G): CA 46.005 46.005 44.122 1.883 RESID 7 (G): H 8.465 8.465 8.111 0.354 RESID 8 (D): HA 4.620 4.620 4.640 -0.020 RESID 8 (D): CB 41.111 41.111 41.098 0.013 RESID 8 (D): H 7.611 7.611 7.658 -0.047 RESID 9 (C): HA 4.904 4.904 4.329 0.575 RESID 9 (C): CB 39.884 39.884 27.109 12.775 RESID 9 (C): H 7.872 7.872 8.418 -0.546 RESID 10 (A): HA 4.249 4.249 4.350 -0.101 RESID 10 (A): CA 51.715 51.715 51.514 0.201 RESID 10 (A): CB 19.509 19.509 20.649 -1.140 RESID 10 (A): H 7.784 7.784 7.424 0.360 RESID 11 (A): HA 4.001 4.001 4.044 -0.043 RESID 11 (A): CA 54.117 54.117 54.618 -0.501 RESID 11 (A): CB 18.276 18.276 18.375 -0.099 RESID 11 (A): H 8.179 8.179 8.528 -0.349 RESID 12 (D): HA 4.379 4.379 4.737 -0.358 RESID 12 (D): CA 52.855 52.855 54.672 -1.817 RESID 12 (D): CB 37.491 37.491 40.863 -3.372 RESID 12 (D): H 8.150 8.150 8.628 -0.478 RESID 13 (E): HA 4.906 4.906 4.314 0.593 RESID 13 (E): CA 54.279 54.279 56.544 -2.264 RESID 13 (E): CB 33.587 33.587 30.879 2.708 RESID 13 (E): H 7.644 7.644 7.851 -0.207 RESID 14 (C): HA 4.836 4.836 5.502 -0.666 RESID 14 (C): CA 52.564 52.564 57.497 -4.933 RESID 14 (C): CB 42.391 42.391 28.977 13.414 RESID 14 (C): H 8.562 8.562 8.746 -0.184 RESID 15 (C): HA 4.790 4.790 5.470 -0.680 RESID 15 (C): CA 55.772 55.772 57.776 -2.004 RESID 15 (C): CB 39.212 39.212 30.051 9.161 RESID 15 (C): H 9.017 9.017 8.896 0.121 RESID 16 (V): HA 4.475 4.475 4.549 -0.074 RESID 16 (V): CA 60.302 60.302 61.046 -0.744 RESID 16 (V): CB 35.546 35.546 36.517 -0.971 RESID 16 (V): H 8.676 8.676 8.475 0.201 RESID 17 (D): HA 4.957 4.957 4.933 0.024 RESID 17 (D): CA 53.339 53.339 53.465 -0.126 RESID 17 (D): CB 38.756 38.756 42.399 -3.643 RESID 17 (D): H 8.606 8.606 8.558 0.048 RESID 18 (T): HA 4.370 4.370 4.708 -0.338 RESID 18 (T): CA 61.552 61.552 60.519 1.034 RESID 18 (T): CB 70.647 70.647 71.217 -0.570 RESID 18 (T): H 8.762 8.762 9.014 -0.252 RESID 19 (V): HA 4.361 4.361 4.108 0.253 RESID 19 (V): CA 61.921 61.921 62.258 -0.337 RESID 19 (V): CB 33.067 33.067 32.433 0.634 RESID 19 (V): H 8.147 8.147 8.389 -0.242 RESID 20 (F): HA 4.732 4.732 4.718 0.014 RESID 20 (F): CA 56.978 56.978 58.168 -1.190 RESID 20 (F): CB 40.819 40.819 38.321 2.498 RESID 20 (F): H 8.802 8.802 8.092 0.710 RESID 21 (E): HA 4.016 4.016 4.192 -0.176 RESID 21 (E): CA 55.899 55.899 57.053 -1.154 RESID 21 (E): CB 27.990 27.990 29.588 -1.598 RESID 21 (E): H 8.366 8.366 8.588 -0.222 RESID 22 (G): CA 46.383 46.383 44.698 1.685 RESID 22 (G): H 8.456 8.456 7.816 0.640 RESID 23 (D): HA 4.603 4.603 4.457 0.146 RESID 23 (D): CA 52.907 52.907 55.454 -2.547 RESID 23 (D): CB 38.630 38.630 41.081 -2.451 RESID 23 (D): H 8.244 8.244 8.001 0.243 RESID 24 (M): HA 4.571 4.571 4.533 0.038 RESID 24 (M): CA 55.181 55.181 54.726 0.455 RESID 24 (M): CB 31.917 31.917 34.038 -2.120 RESID 24 (M): H 7.990 7.990 7.338 0.652 RESID 25 (V): HA 4.501 4.501 3.950 0.551 RESID 25 (V): CA 61.914 61.914 62.070 -0.156 RESID 25 (V): CB 33.464 33.464 32.732 0.732 RESID 25 (V): H 8.361 8.361 8.208 0.153 RESID 26 (T): HA 4.490 4.490 4.802 -0.312 RESID 26 (T): CA 60.630 60.630 61.116 -0.486 RESID 26 (T): CB 70.718 70.718 71.407 -0.689 RESID 26 (T): H 8.547 8.547 8.448 0.099 RESID 27 (R): HA 5.107 5.107 5.205 -0.098 RESID 27 (R): CA 55.546 55.546 54.533 1.013 RESID 27 (R): CB 32.316 32.316 33.744 -1.428 RESID 27 (R): H 8.225 8.225 8.557 -0.332 RESID 28 (S): HA 4.889 4.889 4.790 0.099 RESID 28 (S): CA 57.534 57.534 57.362 0.172 RESID 28 (S): CB 66.541 66.541 65.340 1.201 RESID 28 (S): H 8.680 8.680 8.482 0.198 RESID 29 (C): HA 5.114 5.114 5.169 -0.055 RESID 29 (C): CA 54.668 54.668 58.609 -3.941 RESID 29 (C): CB 39.889 39.889 30.310 9.579 RESID 29 (C): H 8.181 8.181 8.621 -0.440 RESID 30 (E): HA 4.691 4.691 4.596 0.095 RESID 30 (E): CA 54.092 54.092 54.655 -0.563 RESID 30 (E): CB 31.967 31.967 32.330 -0.363 RESID 30 (E): H 9.198 9.198 8.486 0.712 RESID 31 (K): HA 4.409 4.409 4.800 -0.391 RESID 31 (K): CA 57.022 57.022 55.143 1.879 RESID 31 (K): CB 32.905 32.905 34.449 -1.544 RESID 31 (K): H 8.735 8.735 8.277 0.458 RESID 32 (T): HA 4.358 4.358 4.711 -0.353 RESID 32 (T): CA 61.434 61.434 61.832 -0.398 RESID 32 (T): CB 69.840 69.840 69.355 0.485 RESID 32 (T): H 8.279 8.279 8.515 -0.236 RESID 33 (T): HA 4.338 4.338 4.514 -0.176 RESID 33 (T): CA 61.694 61.694 61.976 -0.282 RESID 33 (T): CB 69.959 69.959 69.174 0.785 RESID 33 (T): H 8.149 8.149 8.260 -0.111 RESID 34 (G): CA 45.205 45.205 45.610 -0.405 RESID 34 (G): H 8.243 8.243 8.694 -0.451 RESID 35 (N): HA 4.549 4.549 4.741 -0.192 RESID 35 (N): CA 53.289 53.289 51.520 1.769 RESID 35 (N): CB 38.557 38.557 41.326 -2.769 RESID 35 (N): H 8.240 8.240 7.520 0.720 RESID 36 (F): HA 4.581 4.581 4.753 -0.172 RESID 36 (F): CA 57.806 57.806 57.920 -0.114 RESID 36 (F): CB 39.259 39.259 40.716 -1.457 RESID 36 (F): H 8.068 8.068 8.644 -0.576 RESID 37 (T): HA 4.110 4.110 4.521 -0.411 RESID 37 (T): CA 62.448 62.448 61.275 1.173 RESID 37 (T): CB 69.437 69.437 70.436 -0.999 RESID 37 (T): H 8.046 8.046 8.434 -0.388 RESID 38 (E): HA 4.351 4.351 4.433 -0.082 RESID 38 (E): CA 54.983 54.983 55.955 -0.972 RESID 38 (E): CB 32.685 32.685 31.090 1.595 RESID 38 (E): H 7.775 7.775 8.510 -0.735 RESID 39 (C): HA 4.799 4.799 4.528 0.271 RESID 39 (C): CA 53.291 53.291 56.187 -2.896 RESID 39 (C): CB 38.357 38.357 26.067 12.290 RESID 39 (C): H 8.545 8.545 8.452 0.093 RESID 40 (P): HA 4.351 4.351 4.513 -0.162 RESID 40 (P): CA 63.300 63.300 62.989 0.312 RESID 40 (P): CB 32.052 32.052 32.607 -0.555 RESID 41 (G): CA 45.145 45.145 45.828 -0.683 RESID 41 (G): H 8.401 8.401 8.473 -0.071 RESID 42 (L): HA 4.353 4.353 4.572 -0.219 RESID 42 (L): CA 54.989 54.989 53.817 1.172 RESID 42 (L): CB 42.701 42.701 43.945 -1.244 RESID 42 (L): H 8.090 8.090 7.459 0.631 RESID 43 (T): HA 4.505 4.505 4.563 -0.058 RESID 43 (T): CA 59.856 59.856 60.612 -0.756 RESID 43 (T): CB 69.670 69.670 68.808 0.862 RESID 43 (T): H 8.103 8.103 8.139 -0.036 RESID 44 (P): HA 4.354 4.354 4.429 -0.075 RESID 44 (P): CA 63.143 63.143 63.268 -0.125 RESID 44 (P): CB 32.082 32.082 31.866 0.216 RESID 45 (I): HA 4.042 4.042 3.842 0.200 RESID 45 (I): CA 61.070 61.070 61.418 -0.348 RESID 45 (I): CB 38.895 38.895 38.828 0.067 RESID 45 (I): H 8.129 8.129 7.521 0.608 N HA C CA CB H RESID 3 (C): ----- 0.283 ----- ----- ----- -1.693 RESID 4 (S): ----- 0.330 ----- -1.630 1.679 0.253 RESID 5 (E): ----- 0.003 ----- -0.361 -0.833 0.268 RESID 6 (N): ----- -0.401 ----- 0.663 -0.680 0.316 RESID 7 (G): ----- ----- ----- 1.883 ----- 0.354 RESID 8 (D): ----- -0.020 ----- ----- 0.013 -0.047 RESID 9 (C): ----- 0.575 ----- ----- 12.775 -0.546 RESID 10 (A): ----- -0.101 ----- 0.201 -1.140 0.360 RESID 11 (A): ----- -0.043 ----- -0.501 -0.099 -0.349 RESID 12 (D): ----- -0.358 ----- -1.817 -3.372 -0.478 RESID 13 (E): ----- 0.593 ----- -2.264 2.708 -0.207 RESID 14 (C): ----- -0.666 ----- -4.933 13.414 -0.184 RESID 15 (C): ----- -0.680 ----- -2.004 9.161 0.121 RESID 16 (V): ----- -0.074 ----- -0.744 -0.971 0.201 RESID 17 (D): ----- 0.024 ----- -0.126 -3.643 0.048 RESID 18 (T): ----- -0.338 ----- 1.034 -0.570 -0.252 RESID 19 (V): ----- 0.253 ----- -0.337 0.634 -0.242 RESID 20 (F): ----- 0.014 ----- -1.190 2.498 0.710 RESID 21 (E): ----- -0.176 ----- -1.154 -1.598 -0.222 RESID 22 (G): ----- ----- ----- 1.685 ----- 0.640 RESID 23 (D): ----- 0.146 ----- -2.547 -2.451 0.243 RESID 24 (M): ----- 0.038 ----- 0.455 -2.120 0.652 RESID 25 (V): ----- 0.551 ----- -0.156 0.732 0.153 RESID 26 (T): ----- -0.312 ----- -0.486 -0.689 0.099 RESID 27 (R): ----- -0.098 ----- 1.013 -1.428 -0.332 RESID 28 (S): ----- 0.099 ----- 0.172 1.201 0.198 RESID 29 (C): ----- -0.055 ----- -3.941 9.579 -0.440 RESID 30 (E): ----- 0.095 ----- -0.563 -0.363 0.712 RESID 31 (K): ----- -0.391 ----- 1.879 -1.544 0.458 RESID 32 (T): ----- -0.353 ----- -0.398 0.485 -0.236 RESID 33 (T): ----- -0.176 ----- -0.282 0.785 -0.111 RESID 34 (G): ----- ----- ----- -0.405 ----- -0.451 RESID 35 (N): ----- -0.192 ----- 1.769 -2.769 0.720 RESID 36 (F): ----- -0.172 ----- -0.114 -1.457 -0.576 RESID 37 (T): ----- -0.411 ----- 1.173 -0.999 -0.388 RESID 38 (E): ----- -0.082 ----- -0.972 1.595 -0.735 RESID 39 (C): ----- 0.271 ----- -2.896 12.290 0.093 RESID 40 (P): ----- -0.162 ----- 0.312 -0.555 ----- RESID 41 (G): ----- ----- ----- -0.683 ----- -0.071 RESID 42 (L): ----- -0.219 ----- 1.172 -1.244 0.631 RESID 43 (T): ----- -0.058 ----- -0.756 0.862 -0.036 RESID 44 (P): ----- -0.075 ----- -0.125 0.216 ----- RESID 45 (I): ----- 0.200 ----- -0.348 0.067 0.608 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 48 Average Difference: 0.038 +/- 0.303 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: 1.534 ppm Count: 41 Average Difference: 0.422 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 4.393 ppm Count: 39 Average Difference: -1.060 +/- 4.319 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 42 Average Difference: -0.016 +/- 0.483 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.625 -0.048 RESID 2 (L): CA 55.390 55.390 54.888 0.502 RESID 2 (L): CB 42.546 42.546 42.605 -0.059 RESID 2 (L): H 8.436 8.436 8.329 0.107 RESID 3 (C): HA 4.791 4.791 4.506 0.285 RESID 3 (C): H 7.923 7.923 9.655 -1.732 RESID 4 (S): HA 4.474 4.474 4.160 0.314 RESID 4 (S): CA 58.958 58.958 60.548 -1.590 RESID 4 (S): CB 64.696 64.696 62.719 1.976 RESID 4 (S): H 8.911 8.911 8.702 0.209 RESID 5 (E): HA 4.495 4.495 4.534 -0.039 RESID 5 (E): CA 54.435 54.435 55.073 -0.638 RESID 5 (E): CB 30.458 30.458 31.343 -0.885 RESID 5 (E): H 8.046 8.046 7.794 0.252 RESID 6 (N): HA 4.270 4.270 4.549 -0.279 RESID 6 (N): CA 56.623 56.623 55.432 1.191 RESID 6 (N): CB 38.041 38.041 38.569 -0.528 RESID 6 (N): H 8.956 8.956 8.741 0.215 RESID 7 (G): CA 46.005 46.005 44.061 1.944 RESID 7 (G): H 8.465 8.465 8.157 0.308 RESID 8 (D): HA 4.620 4.620 4.616 0.004 RESID 8 (D): CB 41.111 41.111 41.048 0.063 RESID 8 (D): H 7.611 7.611 7.641 -0.030 RESID 9 (C): HA 4.904 4.904 4.319 0.585 RESID 9 (C): CB 39.884 39.884 27.138 12.746 RESID 9 (C): H 7.872 7.872 8.299 -0.427 RESID 10 (A): HA 4.249 4.249 4.339 -0.090 RESID 10 (A): CA 51.715 51.715 51.708 0.007 RESID 10 (A): CB 19.509 19.509 19.784 -0.275 RESID 10 (A): H 7.784 7.784 7.434 0.350 RESID 11 (A): HA 4.001 4.001 4.146 -0.145 RESID 11 (A): CA 54.117 54.117 54.407 -0.290 RESID 11 (A): CB 18.276 18.276 18.682 -0.406 RESID 11 (A): H 8.179 8.179 8.575 -0.396 RESID 12 (D): HA 4.379 4.379 4.698 -0.319 RESID 12 (D): CA 52.855 52.855 53.697 -0.842 RESID 12 (D): CB 37.491 37.491 39.875 -2.384 RESID 12 (D): H 8.150 8.150 8.540 -0.390 RESID 13 (E): HA 4.906 4.906 4.655 0.251 RESID 13 (E): CA 54.279 54.279 55.070 -0.791 RESID 13 (E): CB 33.587 33.587 33.953 -0.366 RESID 13 (E): H 7.644 7.644 7.626 0.018 RESID 14 (C): HA 4.836 4.836 5.536 -0.700 RESID 14 (C): CA 52.564 52.564 57.499 -4.935 RESID 14 (C): CB 42.391 42.391 29.143 13.248 RESID 14 (C): H 8.562 8.562 8.733 -0.171 RESID 15 (C): HA 4.790 4.790 5.453 -0.663 RESID 15 (C): CA 55.772 55.772 57.608 -1.837 RESID 15 (C): CB 39.212 39.212 29.733 9.479 RESID 15 (C): H 9.017 9.017 8.643 0.374 RESID 16 (V): HA 4.475 4.475 4.554 -0.079 RESID 16 (V): CA 60.302 60.302 60.888 -0.586 RESID 16 (V): CB 35.546 35.546 35.809 -0.263 RESID 16 (V): H 8.676 8.676 8.566 0.110 RESID 17 (D): HA 4.957 4.957 4.906 0.051 RESID 17 (D): CA 53.339 53.339 53.474 -0.135 RESID 17 (D): CB 38.756 38.756 41.855 -3.099 RESID 17 (D): H 8.606 8.606 8.574 0.032 RESID 18 (T): HA 4.370 4.370 4.656 -0.286 RESID 18 (T): CA 61.552 61.552 60.329 1.223 RESID 18 (T): CB 70.647 70.647 70.187 0.460 RESID 18 (T): H 8.762 8.762 8.940 -0.178 RESID 19 (V): HA 4.361 4.361 3.678 0.683 RESID 19 (V): CA 61.921 61.921 62.394 -0.473 RESID 19 (V): CB 33.067 33.067 32.918 0.149 RESID 19 (V): H 8.147 8.147 8.276 -0.129 RESID 20 (F): HA 4.732 4.732 4.471 0.261 RESID 20 (F): CA 56.978 56.978 59.329 -2.351 RESID 20 (F): CB 40.819 40.819 38.151 2.668 RESID 20 (F): H 8.802 8.802 7.831 0.971 RESID 21 (E): HA 4.016 4.016 4.339 -0.323 RESID 21 (E): CA 55.899 55.899 57.172 -1.273 RESID 21 (E): CB 27.990 27.990 30.268 -2.278 RESID 21 (E): H 8.366 8.366 8.812 -0.446 RESID 22 (G): CA 46.383 46.383 44.701 1.682 RESID 22 (G): H 8.456 8.456 8.104 0.352 RESID 23 (D): HA 4.603 4.603 4.595 0.008 RESID 23 (D): CA 52.907 52.907 55.395 -2.488 RESID 23 (D): CB 38.630 38.630 41.328 -2.698 RESID 23 (D): H 8.244 8.244 8.134 0.110 RESID 24 (M): HA 4.571 4.571 4.656 -0.085 RESID 24 (M): CA 55.181 55.181 55.146 0.035 RESID 24 (M): CB 31.917 31.917 35.368 -3.451 RESID 24 (M): H 7.990 7.990 7.662 0.328 RESID 25 (V): HA 4.501 4.501 4.034 0.467 RESID 25 (V): CA 61.914 61.914 60.035 1.879 RESID 25 (V): CB 33.464 33.464 33.302 0.162 RESID 25 (V): H 8.361 8.361 7.978 0.383 RESID 26 (T): HA 4.490 4.490 4.795 -0.305 RESID 26 (T): CA 60.630 60.630 61.199 -0.569 RESID 26 (T): CB 70.718 70.718 71.401 -0.683 RESID 26 (T): H 8.547 8.547 8.531 0.016 RESID 27 (R): HA 5.107 5.107 5.078 0.029 RESID 27 (R): CA 55.546 55.546 54.416 1.130 RESID 27 (R): CB 32.316 32.316 33.713 -1.397 RESID 27 (R): H 8.225 8.225 8.563 -0.338 RESID 28 (S): HA 4.889 4.889 4.788 0.101 RESID 28 (S): CA 57.534 57.534 57.880 -0.346 RESID 28 (S): CB 66.541 66.541 65.648 0.893 RESID 28 (S): H 8.680 8.680 8.605 0.075 RESID 29 (C): HA 5.114 5.114 5.103 0.011 RESID 29 (C): CA 54.668 54.668 58.633 -3.965 RESID 29 (C): CB 39.889 39.889 30.322 9.567 RESID 29 (C): H 8.181 8.181 8.706 -0.525 RESID 30 (E): HA 4.691 4.691 4.754 -0.063 RESID 30 (E): CA 54.092 54.092 54.829 -0.737 RESID 30 (E): CB 31.967 31.967 32.572 -0.605 RESID 30 (E): H 9.198 9.198 8.453 0.745 RESID 31 (K): HA 4.409 4.409 4.611 -0.202 RESID 31 (K): CA 57.022 57.022 55.511 1.512 RESID 31 (K): CB 32.905 32.905 33.410 -0.505 RESID 31 (K): H 8.735 8.735 8.509 0.226 RESID 32 (T): HA 4.358 4.358 4.876 -0.518 RESID 32 (T): CA 61.434 61.434 61.431 0.003 RESID 32 (T): CB 69.840 69.840 69.731 0.109 RESID 32 (T): H 8.279 8.279 8.128 0.151 RESID 33 (T): HA 4.338 4.338 4.512 -0.174 RESID 33 (T): CA 61.694 61.694 61.908 -0.214 RESID 33 (T): CB 69.959 69.959 69.293 0.666 RESID 33 (T): H 8.149 8.149 8.278 -0.129 RESID 34 (G): CA 45.205 45.205 45.553 -0.348 RESID 34 (G): H 8.243 8.243 8.588 -0.345 RESID 35 (N): HA 4.549 4.549 4.768 -0.219 RESID 35 (N): CA 53.289 53.289 51.755 1.534 RESID 35 (N): CB 38.557 38.557 40.925 -2.368 RESID 35 (N): H 8.240 8.240 7.573 0.667 RESID 36 (F): HA 4.581 4.581 4.685 -0.104 RESID 36 (F): CA 57.806 57.806 57.903 -0.097 RESID 36 (F): CB 39.259 39.259 40.567 -1.308 RESID 36 (F): H 8.068 8.068 8.726 -0.658 RESID 37 (T): HA 4.110 4.110 4.523 -0.413 RESID 37 (T): CA 62.448 62.448 61.186 1.262 RESID 37 (T): CB 69.437 69.437 70.447 -1.010 RESID 37 (T): H 8.046 8.046 8.445 -0.399 RESID 38 (E): HA 4.351 4.351 4.437 -0.086 RESID 38 (E): CA 54.983 54.983 56.029 -1.046 RESID 38 (E): CB 32.685 32.685 31.060 1.625 RESID 38 (E): H 7.775 7.775 8.526 -0.751 RESID 39 (C): HA 4.799 4.799 4.548 0.251 RESID 39 (C): CA 53.291 53.291 56.148 -2.857 RESID 39 (C): CB 38.357 38.357 26.110 12.247 RESID 39 (C): H 8.545 8.545 8.440 0.105 RESID 40 (P): HA 4.351 4.351 4.514 -0.163 RESID 40 (P): CA 63.300 63.300 62.946 0.354 RESID 40 (P): CB 32.052 32.052 32.702 -0.650 RESID 41 (G): CA 45.145 45.145 45.627 -0.481 RESID 41 (G): H 8.401 8.401 8.396 0.005 RESID 42 (L): HA 4.353 4.353 4.518 -0.165 RESID 42 (L): CA 54.989 54.989 53.990 0.999 RESID 42 (L): CB 42.701 42.701 43.018 -0.317 RESID 42 (L): H 8.090 8.090 7.471 0.619 RESID 43 (T): HA 4.505 4.505 4.510 -0.005 RESID 43 (T): CA 59.856 59.856 60.219 -0.363 RESID 43 (T): CB 69.670 69.670 69.075 0.595 RESID 43 (T): H 8.103 8.103 8.104 -0.001 RESID 44 (P): HA 4.354 4.354 4.482 -0.128 RESID 44 (P): CA 63.143 63.143 63.348 -0.205 RESID 44 (P): CB 32.082 32.082 31.962 0.120 RESID 45 (I): HA 4.042 4.042 3.929 0.113 RESID 45 (I): CA 61.070 61.070 61.985 -0.915 RESID 45 (I): CB 38.895 38.895 37.470 1.425 RESID 45 (I): H 8.129 8.129 7.579 0.550 N HA C CA CB H RESID 3 (C): ----- 0.285 ----- ----- ----- -1.732 RESID 4 (S): ----- 0.314 ----- -1.590 1.976 0.209 RESID 5 (E): ----- -0.039 ----- -0.638 -0.885 0.252 RESID 6 (N): ----- -0.279 ----- 1.191 -0.528 0.215 RESID 7 (G): ----- ----- ----- 1.944 ----- 0.308 RESID 8 (D): ----- 0.004 ----- ----- 0.063 -0.030 RESID 9 (C): ----- 0.585 ----- ----- 12.746 -0.427 RESID 10 (A): ----- -0.090 ----- 0.007 -0.275 0.350 RESID 11 (A): ----- -0.145 ----- -0.290 -0.406 -0.396 RESID 12 (D): ----- -0.319 ----- -0.842 -2.384 -0.390 RESID 13 (E): ----- 0.251 ----- -0.791 -0.366 0.018 RESID 14 (C): ----- -0.700 ----- -4.935 13.248 -0.171 RESID 15 (C): ----- -0.663 ----- -1.837 9.479 0.374 RESID 16 (V): ----- -0.079 ----- -0.586 -0.263 0.110 RESID 17 (D): ----- 0.051 ----- -0.135 -3.099 0.032 RESID 18 (T): ----- -0.286 ----- 1.223 0.460 -0.178 RESID 19 (V): ----- 0.683 ----- -0.473 0.149 -0.129 RESID 20 (F): ----- 0.261 ----- -2.351 2.668 0.971 RESID 21 (E): ----- -0.323 ----- -1.273 -2.278 -0.446 RESID 22 (G): ----- ----- ----- 1.682 ----- 0.352 RESID 23 (D): ----- 0.008 ----- -2.488 -2.698 0.110 RESID 24 (M): ----- -0.085 ----- 0.035 -3.451 0.328 RESID 25 (V): ----- 0.467 ----- 1.879 0.162 0.383 RESID 26 (T): ----- -0.305 ----- -0.569 -0.683 0.016 RESID 27 (R): ----- 0.029 ----- 1.130 -1.397 -0.338 RESID 28 (S): ----- 0.101 ----- -0.346 0.893 0.075 RESID 29 (C): ----- 0.011 ----- -3.965 9.567 -0.525 RESID 30 (E): ----- -0.063 ----- -0.737 -0.605 0.745 RESID 31 (K): ----- -0.202 ----- 1.512 -0.505 0.226 RESID 32 (T): ----- -0.518 ----- 0.003 0.109 0.151 RESID 33 (T): ----- -0.174 ----- -0.214 0.666 -0.129 RESID 34 (G): ----- ----- ----- -0.348 ----- -0.345 RESID 35 (N): ----- -0.219 ----- 1.534 -2.368 0.667 RESID 36 (F): ----- -0.104 ----- -0.097 -1.308 -0.658 RESID 37 (T): ----- -0.413 ----- 1.262 -1.010 -0.399 RESID 38 (E): ----- -0.086 ----- -1.046 1.625 -0.751 RESID 39 (C): ----- 0.251 ----- -2.857 12.247 0.105 RESID 40 (P): ----- -0.163 ----- 0.354 -0.650 ----- RESID 41 (G): ----- ----- ----- -0.481 ----- 0.005 RESID 42 (L): ----- -0.165 ----- 0.999 -0.317 0.619 RESID 43 (T): ----- -0.005 ----- -0.363 0.595 -0.001 RESID 44 (P): ----- -0.128 ----- -0.205 0.120 ----- RESID 45 (I): ----- 0.113 ----- -0.915 1.425 0.550 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 48 Average Difference: 0.045 +/- 0.296 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: 1.525 ppm Count: 41 Average Difference: 0.369 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 4.356 ppm Count: 39 Average Difference: -1.094 +/- 4.271 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 42 Average Difference: -0.006 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.614 -0.037 RESID 2 (L): CA 55.390 55.390 54.020 1.370 RESID 2 (L): CB 42.546 42.546 42.997 -0.451 RESID 2 (L): H 8.436 8.436 7.837 0.599 RESID 3 (C): HA 4.791 4.791 4.556 0.235 RESID 3 (C): H 7.923 7.923 9.359 -1.436 RESID 4 (S): HA 4.474 4.474 4.231 0.243 RESID 4 (S): CA 58.958 58.958 60.746 -1.788 RESID 4 (S): CB 64.696 64.696 63.787 0.909 RESID 4 (S): H 8.911 8.911 9.343 -0.432 RESID 5 (E): HA 4.495 4.495 4.410 0.085 RESID 5 (E): CA 54.435 54.435 54.920 -0.485 RESID 5 (E): CB 30.458 30.458 30.658 -0.200 RESID 5 (E): H 8.046 8.046 7.689 0.357 RESID 6 (N): HA 4.270 4.270 4.548 -0.278 RESID 6 (N): CA 56.623 56.623 55.496 1.127 RESID 6 (N): CB 38.041 38.041 38.737 -0.696 RESID 6 (N): H 8.956 8.956 8.651 0.305 RESID 7 (G): CA 46.005 46.005 43.950 2.055 RESID 7 (G): H 8.465 8.465 7.961 0.504 RESID 8 (D): HA 4.620 4.620 4.433 0.187 RESID 8 (D): CB 41.111 41.111 41.241 -0.130 RESID 8 (D): H 7.611 7.611 8.066 -0.455 RESID 9 (C): HA 4.904 4.904 4.302 0.602 RESID 9 (C): CB 39.884 39.884 27.188 12.696 RESID 9 (C): H 7.872 7.872 8.070 -0.198 RESID 10 (A): HA 4.249 4.249 4.359 -0.110 RESID 10 (A): CA 51.715 51.715 51.540 0.175 RESID 10 (A): CB 19.509 19.509 20.403 -0.894 RESID 10 (A): H 7.784 7.784 7.354 0.430 RESID 11 (A): HA 4.001 4.001 4.093 -0.092 RESID 11 (A): CA 54.117 54.117 54.603 -0.486 RESID 11 (A): CB 18.276 18.276 18.388 -0.112 RESID 11 (A): H 8.179 8.179 8.632 -0.453 RESID 12 (D): HA 4.379 4.379 4.461 -0.082 RESID 12 (D): CA 52.855 52.855 55.085 -2.230 RESID 12 (D): CB 37.491 37.491 40.206 -2.715 RESID 12 (D): H 8.150 8.150 8.484 -0.334 RESID 13 (E): HA 4.906 4.906 4.418 0.488 RESID 13 (E): CA 54.279 54.279 56.397 -2.118 RESID 13 (E): CB 33.587 33.587 31.326 2.261 RESID 13 (E): H 7.644 7.644 8.192 -0.548 RESID 14 (C): HA 4.836 4.836 5.055 -0.219 RESID 14 (C): CA 52.564 52.564 57.747 -5.183 RESID 14 (C): CB 42.391 42.391 29.126 13.265 RESID 14 (C): H 8.562 8.562 8.462 0.100 RESID 15 (C): HA 4.790 4.790 5.267 -0.477 RESID 15 (C): CA 55.772 55.772 58.255 -2.483 RESID 15 (C): CB 39.212 39.212 29.980 9.232 RESID 15 (C): H 9.017 9.017 8.660 0.357 RESID 16 (V): HA 4.475 4.475 4.546 -0.071 RESID 16 (V): CA 60.302 60.302 61.074 -0.772 RESID 16 (V): CB 35.546 35.546 35.769 -0.223 RESID 16 (V): H 8.676 8.676 8.455 0.221 RESID 17 (D): HA 4.957 4.957 4.968 -0.011 RESID 17 (D): CA 53.339 53.339 53.372 -0.033 RESID 17 (D): CB 38.756 38.756 41.838 -3.082 RESID 17 (D): H 8.606 8.606 8.551 0.055 RESID 18 (T): HA 4.370 4.370 4.773 -0.403 RESID 18 (T): CA 61.552 61.552 60.254 1.298 RESID 18 (T): CB 70.647 70.647 70.557 0.090 RESID 18 (T): H 8.762 8.762 8.781 -0.019 RESID 19 (V): HA 4.361 4.361 4.170 0.191 RESID 19 (V): CA 61.921 61.921 62.950 -1.029 RESID 19 (V): CB 33.067 33.067 33.082 -0.015 RESID 19 (V): H 8.147 8.147 8.457 -0.310 RESID 20 (F): HA 4.732 4.732 4.885 -0.153 RESID 20 (F): CA 56.978 56.978 58.167 -1.189 RESID 20 (F): CB 40.819 40.819 38.841 1.978 RESID 20 (F): H 8.802 8.802 8.389 0.413 RESID 21 (E): HA 4.016 4.016 4.461 -0.445 RESID 21 (E): CA 55.899 55.899 55.268 0.631 RESID 21 (E): CB 27.990 27.990 31.502 -3.512 RESID 21 (E): H 8.366 8.366 7.088 1.278 RESID 22 (G): CA 46.383 46.383 44.997 1.386 RESID 22 (G): H 8.456 8.456 8.431 0.025 RESID 23 (D): HA 4.603 4.603 4.527 0.076 RESID 23 (D): CA 52.907 52.907 55.477 -2.570 RESID 23 (D): CB 38.630 38.630 41.111 -2.481 RESID 23 (D): H 8.244 8.244 7.996 0.248 RESID 24 (M): HA 4.571 4.571 4.465 0.106 RESID 24 (M): CA 55.181 55.181 54.498 0.683 RESID 24 (M): CB 31.917 31.917 35.458 -3.541 RESID 24 (M): H 7.990 7.990 7.309 0.681 RESID 25 (V): HA 4.501 4.501 4.223 0.278 RESID 25 (V): CA 61.914 61.914 61.243 0.671 RESID 25 (V): CB 33.464 33.464 34.336 -0.872 RESID 25 (V): H 8.361 8.361 8.229 0.132 RESID 26 (T): HA 4.490 4.490 4.811 -0.321 RESID 26 (T): CA 60.630 60.630 61.306 -0.676 RESID 26 (T): CB 70.718 70.718 70.363 0.355 RESID 26 (T): H 8.547 8.547 8.313 0.234 RESID 27 (R): HA 5.107 5.107 5.140 -0.033 RESID 27 (R): CA 55.546 55.546 54.515 1.031 RESID 27 (R): CB 32.316 32.316 33.776 -1.460 RESID 27 (R): H 8.225 8.225 8.572 -0.347 RESID 28 (S): HA 4.889 4.889 4.801 0.088 RESID 28 (S): CA 57.534 57.534 57.808 -0.274 RESID 28 (S): CB 66.541 66.541 66.102 0.439 RESID 28 (S): H 8.680 8.680 8.472 0.208 RESID 29 (C): HA 5.114 5.114 5.002 0.112 RESID 29 (C): CA 54.668 54.668 59.006 -4.338 RESID 29 (C): CB 39.889 39.889 30.065 9.824 RESID 29 (C): H 8.181 8.181 8.592 -0.411 RESID 30 (E): HA 4.691 4.691 4.501 0.190 RESID 30 (E): CA 54.092 54.092 55.707 -1.615 RESID 30 (E): CB 31.967 31.967 31.080 0.887 RESID 30 (E): H 9.198 9.198 8.500 0.698 RESID 31 (K): HA 4.409 4.409 4.870 -0.461 RESID 31 (K): CA 57.022 57.022 54.983 2.039 RESID 31 (K): CB 32.905 32.905 34.987 -2.082 RESID 31 (K): H 8.735 8.735 8.461 0.274 RESID 32 (T): HA 4.358 4.358 4.042 0.316 RESID 32 (T): CA 61.434 61.434 62.842 -1.408 RESID 32 (T): CB 69.840 69.840 69.020 0.820 RESID 32 (T): H 8.279 8.279 8.945 -0.666 RESID 33 (T): HA 4.338 4.338 4.511 -0.173 RESID 33 (T): CA 61.694 61.694 61.651 0.043 RESID 33 (T): CB 69.959 69.959 69.754 0.205 RESID 33 (T): H 8.149 8.149 8.118 0.031 RESID 34 (G): CA 45.205 45.205 46.005 -0.800 RESID 34 (G): H 8.243 8.243 8.563 -0.320 RESID 35 (N): HA 4.549 4.549 4.946 -0.397 RESID 35 (N): CA 53.289 53.289 52.261 1.028 RESID 35 (N): CB 38.557 38.557 40.686 -2.129 RESID 35 (N): H 8.240 8.240 8.291 -0.051 RESID 36 (F): HA 4.581 4.581 4.668 -0.087 RESID 36 (F): CA 57.806 57.806 58.675 -0.869 RESID 36 (F): CB 39.259 39.259 39.943 -0.684 RESID 36 (F): H 8.068 8.068 8.734 -0.666 RESID 37 (T): HA 4.110 4.110 4.552 -0.442 RESID 37 (T): CA 62.448 62.448 60.626 1.822 RESID 37 (T): CB 69.437 69.437 70.614 -1.177 RESID 37 (T): H 8.046 8.046 8.487 -0.441 RESID 38 (E): HA 4.351 4.351 4.568 -0.217 RESID 38 (E): CA 54.983 54.983 55.225 -0.242 RESID 38 (E): CB 32.685 32.685 31.732 0.953 RESID 38 (E): H 7.775 7.775 8.373 -0.598 RESID 39 (C): HA 4.799 4.799 4.863 -0.064 RESID 39 (C): CA 53.291 53.291 55.907 -2.616 RESID 39 (C): CB 38.357 38.357 26.119 12.238 RESID 39 (C): H 8.545 8.545 8.484 0.061 RESID 40 (P): HA 4.351 4.351 4.487 -0.136 RESID 40 (P): CA 63.300 63.300 62.916 0.383 RESID 40 (P): CB 32.052 32.052 32.589 -0.537 RESID 41 (G): CA 45.145 45.145 45.002 0.143 RESID 41 (G): H 8.401 8.401 8.230 0.171 RESID 42 (L): HA 4.353 4.353 4.432 -0.079 RESID 42 (L): CA 54.989 54.989 54.554 0.435 RESID 42 (L): CB 42.701 42.701 42.577 0.124 RESID 42 (L): H 8.090 8.090 7.974 0.116 RESID 43 (T): HA 4.505 4.505 4.561 -0.056 RESID 43 (T): CA 59.856 59.856 59.691 0.165 RESID 43 (T): CB 69.670 69.670 69.255 0.415 RESID 43 (T): H 8.103 8.103 8.194 -0.091 RESID 44 (P): HA 4.354 4.354 4.369 -0.015 RESID 44 (P): CA 63.143 63.143 63.283 -0.140 RESID 44 (P): CB 32.082 32.082 31.720 0.362 RESID 45 (I): HA 4.042 4.042 3.857 0.185 RESID 45 (I): CA 61.070 61.070 62.305 -1.235 RESID 45 (I): CB 38.895 38.895 38.403 0.492 RESID 45 (I): H 8.129 8.129 7.943 0.186 N HA C CA CB H RESID 3 (C): ----- 0.235 ----- ----- ----- -1.436 RESID 4 (S): ----- 0.243 ----- -1.788 0.909 -0.432 RESID 5 (E): ----- 0.085 ----- -0.485 -0.200 0.357 RESID 6 (N): ----- -0.278 ----- 1.127 -0.696 0.305 RESID 7 (G): ----- ----- ----- 2.055 ----- 0.504 RESID 8 (D): ----- 0.187 ----- ----- -0.130 -0.455 RESID 9 (C): ----- 0.602 ----- ----- 12.696 -0.198 RESID 10 (A): ----- -0.110 ----- 0.175 -0.894 0.430 RESID 11 (A): ----- -0.092 ----- -0.486 -0.112 -0.453 RESID 12 (D): ----- -0.082 ----- -2.230 -2.715 -0.334 RESID 13 (E): ----- 0.488 ----- -2.118 2.261 -0.548 RESID 14 (C): ----- -0.219 ----- -5.183 13.265 0.100 RESID 15 (C): ----- -0.477 ----- -2.483 9.232 0.357 RESID 16 (V): ----- -0.071 ----- -0.772 -0.223 0.221 RESID 17 (D): ----- -0.011 ----- -0.033 -3.082 0.055 RESID 18 (T): ----- -0.403 ----- 1.298 0.090 -0.019 RESID 19 (V): ----- 0.191 ----- -1.029 -0.015 -0.310 RESID 20 (F): ----- -0.153 ----- -1.189 1.978 0.413 RESID 21 (E): ----- -0.445 ----- 0.631 -3.512 1.278 RESID 22 (G): ----- ----- ----- 1.386 ----- 0.025 RESID 23 (D): ----- 0.076 ----- -2.570 -2.481 0.248 RESID 24 (M): ----- 0.106 ----- 0.683 -3.541 0.681 RESID 25 (V): ----- 0.278 ----- 0.671 -0.872 0.132 RESID 26 (T): ----- -0.321 ----- -0.676 0.355 0.234 RESID 27 (R): ----- -0.033 ----- 1.031 -1.460 -0.347 RESID 28 (S): ----- 0.088 ----- -0.274 0.439 0.208 RESID 29 (C): ----- 0.112 ----- -4.338 9.824 -0.411 RESID 30 (E): ----- 0.190 ----- -1.615 0.887 0.698 RESID 31 (K): ----- -0.461 ----- 2.039 -2.082 0.274 RESID 32 (T): ----- 0.316 ----- -1.408 0.820 -0.666 RESID 33 (T): ----- -0.173 ----- 0.043 0.205 0.031 RESID 34 (G): ----- ----- ----- -0.800 ----- -0.320 RESID 35 (N): ----- -0.397 ----- 1.028 -2.129 -0.051 RESID 36 (F): ----- -0.087 ----- -0.869 -0.684 -0.666 RESID 37 (T): ----- -0.442 ----- 1.822 -1.177 -0.441 RESID 38 (E): ----- -0.217 ----- -0.242 0.953 -0.598 RESID 39 (C): ----- -0.064 ----- -2.616 12.238 0.061 RESID 40 (P): ----- -0.136 ----- 0.383 -0.537 ----- RESID 41 (G): ----- ----- ----- 0.143 ----- 0.171 RESID 42 (L): ----- -0.079 ----- 0.435 0.124 0.116 RESID 43 (T): ----- -0.056 ----- 0.165 0.415 -0.091 RESID 44 (P): ----- -0.015 ----- -0.140 0.362 ----- RESID 45 (I): ----- 0.185 ----- -1.235 0.492 0.186 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 48 Average Difference: 0.038 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 41 Average Difference: 0.441 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 4.371 ppm Count: 39 Average Difference: -1.040 +/- 4.301 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 42 Average Difference: 0.002 +/- 0.478 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.688 -0.111 RESID 2 (L): CA 55.390 55.390 53.540 1.850 RESID 2 (L): CB 42.546 42.546 44.920 -2.374 RESID 2 (L): H 8.436 8.436 8.241 0.195 RESID 3 (C): HA 4.791 4.791 4.456 0.335 RESID 3 (C): H 7.923 7.923 8.596 -0.673 RESID 4 (S): HA 4.474 4.474 4.207 0.267 RESID 4 (S): CA 58.958 58.958 60.402 -1.444 RESID 4 (S): CB 64.696 64.696 63.266 1.430 RESID 4 (S): H 8.911 8.911 8.731 0.180 RESID 5 (E): HA 4.495 4.495 4.482 0.013 RESID 5 (E): CA 54.435 54.435 55.002 -0.567 RESID 5 (E): CB 30.458 30.458 30.708 -0.250 RESID 5 (E): H 8.046 8.046 7.709 0.337 RESID 6 (N): HA 4.270 4.270 4.541 -0.271 RESID 6 (N): CA 56.623 56.623 55.305 1.318 RESID 6 (N): CB 38.041 38.041 38.762 -0.721 RESID 6 (N): H 8.956 8.956 8.643 0.313 RESID 7 (G): CA 46.005 46.005 43.947 2.058 RESID 7 (G): H 8.465 8.465 7.874 0.591 RESID 8 (D): HA 4.620 4.620 4.439 0.181 RESID 8 (D): CB 41.111 41.111 41.195 -0.084 RESID 8 (D): H 7.611 7.611 8.381 -0.770 RESID 9 (C): HA 4.904 4.904 4.318 0.586 RESID 9 (C): CB 39.884 39.884 27.048 12.836 RESID 9 (C): H 7.872 7.872 7.878 -0.006 RESID 10 (A): HA 4.249 4.249 4.436 -0.187 RESID 10 (A): CA 51.715 51.715 51.588 0.127 RESID 10 (A): CB 19.509 19.509 20.279 -0.770 RESID 10 (A): H 7.784 7.784 7.347 0.437 RESID 11 (A): HA 4.001 4.001 4.146 -0.145 RESID 11 (A): CA 54.117 54.117 54.455 -0.338 RESID 11 (A): CB 18.276 18.276 18.518 -0.242 RESID 11 (A): H 8.179 8.179 8.642 -0.463 RESID 12 (D): HA 4.379 4.379 4.711 -0.332 RESID 12 (D): CA 52.855 52.855 53.688 -0.833 RESID 12 (D): CB 37.491 37.491 40.089 -2.598 RESID 12 (D): H 8.150 8.150 8.427 -0.277 RESID 13 (E): HA 4.906 4.906 4.725 0.181 RESID 13 (E): CA 54.279 54.279 54.378 -0.099 RESID 13 (E): CB 33.587 33.587 33.214 0.373 RESID 13 (E): H 7.644 7.644 7.659 -0.015 RESID 14 (C): HA 4.836 4.836 5.253 -0.417 RESID 14 (C): CA 52.564 52.564 57.584 -5.020 RESID 14 (C): CB 42.391 42.391 29.153 13.238 RESID 14 (C): H 8.562 8.562 8.722 -0.160 RESID 15 (C): HA 4.790 4.790 5.311 -0.521 RESID 15 (C): CA 55.772 55.772 58.073 -2.301 RESID 15 (C): CB 39.212 39.212 29.357 9.855 RESID 15 (C): H 9.017 9.017 8.354 0.663 RESID 16 (V): HA 4.475 4.475 4.535 -0.060 RESID 16 (V): CA 60.302 60.302 61.163 -0.861 RESID 16 (V): CB 35.546 35.546 35.832 -0.286 RESID 16 (V): H 8.676 8.676 8.787 -0.111 RESID 17 (D): HA 4.957 4.957 4.985 -0.028 RESID 17 (D): CA 53.339 53.339 53.098 0.241 RESID 17 (D): CB 38.756 38.756 41.833 -3.077 RESID 17 (D): H 8.606 8.606 8.555 0.051 RESID 18 (T): HA 4.370 4.370 4.714 -0.344 RESID 18 (T): CA 61.552 61.552 60.321 1.231 RESID 18 (T): CB 70.647 70.647 70.751 -0.104 RESID 18 (T): H 8.762 8.762 8.915 -0.153 RESID 19 (V): HA 4.361 4.361 4.039 0.322 RESID 19 (V): CA 61.921 61.921 62.785 -0.864 RESID 19 (V): CB 33.067 33.067 33.332 -0.265 RESID 19 (V): H 8.147 8.147 8.335 -0.188 RESID 20 (F): HA 4.732 4.732 4.885 -0.153 RESID 20 (F): CA 56.978 56.978 58.432 -1.454 RESID 20 (F): CB 40.819 40.819 38.898 1.921 RESID 20 (F): H 8.802 8.802 8.251 0.551 RESID 21 (E): HA 4.016 4.016 4.543 -0.527 RESID 21 (E): CA 55.899 55.899 55.158 0.741 RESID 21 (E): CB 27.990 27.990 31.730 -3.740 RESID 21 (E): H 8.366 8.366 7.448 0.918 RESID 22 (G): CA 46.383 46.383 45.314 1.069 RESID 22 (G): H 8.456 8.456 8.438 0.018 RESID 23 (D): HA 4.603 4.603 4.526 0.077 RESID 23 (D): CA 52.907 52.907 55.277 -2.370 RESID 23 (D): CB 38.630 38.630 41.048 -2.418 RESID 23 (D): H 8.244 8.244 8.269 -0.025 RESID 24 (M): HA 4.571 4.571 4.505 0.066 RESID 24 (M): CA 55.181 55.181 54.755 0.426 RESID 24 (M): CB 31.917 31.917 36.575 -4.658 RESID 24 (M): H 7.990 7.990 7.427 0.563 RESID 25 (V): HA 4.501 4.501 4.117 0.384 RESID 25 (V): CA 61.914 61.914 60.687 1.227 RESID 25 (V): CB 33.464 33.464 34.994 -1.530 RESID 25 (V): H 8.361 8.361 8.240 0.121 RESID 26 (T): HA 4.490 4.490 4.731 -0.241 RESID 26 (T): CA 60.630 60.630 61.415 -0.785 RESID 26 (T): CB 70.718 70.718 71.400 -0.682 RESID 26 (T): H 8.547 8.547 8.407 0.140 RESID 27 (R): HA 5.107 5.107 4.796 0.311 RESID 27 (R): CA 55.546 55.546 54.998 0.548 RESID 27 (R): CB 32.316 32.316 34.276 -1.960 RESID 27 (R): H 8.225 8.225 8.635 -0.410 RESID 28 (S): HA 4.889 4.889 4.788 0.101 RESID 28 (S): CA 57.534 57.534 57.266 0.268 RESID 28 (S): CB 66.541 66.541 66.296 0.245 RESID 28 (S): H 8.680 8.680 8.803 -0.123 RESID 29 (C): HA 5.114 5.114 4.967 0.147 RESID 29 (C): CA 54.668 54.668 58.529 -3.861 RESID 29 (C): CB 39.889 39.889 29.198 10.691 RESID 29 (C): H 8.181 8.181 8.822 -0.641 RESID 30 (E): HA 4.691 4.691 4.461 0.230 RESID 30 (E): CA 54.092 54.092 55.147 -1.055 RESID 30 (E): CB 31.967 31.967 31.485 0.481 RESID 30 (E): H 9.198 9.198 8.511 0.687 RESID 31 (K): HA 4.409 4.409 4.448 -0.039 RESID 31 (K): CA 57.022 57.022 55.084 1.938 RESID 31 (K): CB 32.905 32.905 34.959 -2.054 RESID 31 (K): H 8.735 8.735 8.241 0.494 RESID 32 (T): HA 4.358 4.358 4.507 -0.149 RESID 32 (T): CA 61.434 61.434 62.043 -0.609 RESID 32 (T): CB 69.840 69.840 69.163 0.677 RESID 32 (T): H 8.279 8.279 8.265 0.014 RESID 33 (T): HA 4.338 4.338 4.427 -0.089 RESID 33 (T): CA 61.694 61.694 61.929 -0.235 RESID 33 (T): CB 69.959 69.959 69.035 0.924 RESID 33 (T): H 8.149 8.149 8.131 0.018 RESID 34 (G): CA 45.205 45.205 45.658 -0.453 RESID 34 (G): H 8.243 8.243 8.543 -0.300 RESID 35 (N): HA 4.549 4.549 4.836 -0.287 RESID 35 (N): CA 53.289 53.289 52.035 1.254 RESID 35 (N): CB 38.557 38.557 41.463 -2.906 RESID 35 (N): H 8.240 8.240 7.561 0.679 RESID 36 (F): HA 4.581 4.581 4.771 -0.190 RESID 36 (F): CA 57.806 57.806 57.792 0.014 RESID 36 (F): CB 39.259 39.259 40.685 -1.426 RESID 36 (F): H 8.068 8.068 8.716 -0.648 RESID 37 (T): HA 4.110 4.110 4.469 -0.359 RESID 37 (T): CA 62.448 62.448 60.283 2.164 RESID 37 (T): CB 69.437 69.437 69.981 -0.544 RESID 37 (T): H 8.046 8.046 8.285 -0.239 RESID 38 (E): HA 4.351 4.351 4.550 -0.199 RESID 38 (E): CA 54.983 54.983 56.218 -1.234 RESID 38 (E): CB 32.685 32.685 30.808 1.877 RESID 38 (E): H 7.775 7.775 8.360 -0.585 RESID 39 (C): HA 4.799 4.799 4.552 0.247 RESID 39 (C): CA 53.291 53.291 56.190 -2.899 RESID 39 (C): CB 38.357 38.357 26.072 12.285 RESID 39 (C): H 8.545 8.545 8.478 0.067 RESID 40 (P): HA 4.351 4.351 4.490 -0.139 RESID 40 (P): CA 63.300 63.300 62.997 0.303 RESID 40 (P): CB 32.052 32.052 32.348 -0.296 RESID 41 (G): CA 45.145 45.145 45.250 -0.105 RESID 41 (G): H 8.401 8.401 8.478 -0.077 RESID 42 (L): HA 4.353 4.353 4.558 -0.205 RESID 42 (L): CA 54.989 54.989 54.622 0.367 RESID 42 (L): CB 42.701 42.701 43.355 -0.654 RESID 42 (L): H 8.090 8.090 7.415 0.675 RESID 43 (T): HA 4.505 4.505 4.762 -0.257 RESID 43 (T): CA 59.856 59.856 59.003 0.853 RESID 43 (T): CB 69.670 69.670 69.129 0.541 RESID 43 (T): H 8.103 8.103 8.325 -0.222 RESID 44 (P): HA 4.354 4.354 4.449 -0.095 RESID 44 (P): CA 63.143 63.143 63.083 0.060 RESID 44 (P): CB 32.082 32.082 31.604 0.478 RESID 45 (I): HA 4.042 4.042 3.862 0.180 RESID 45 (I): CA 61.070 61.070 61.140 -0.070 RESID 45 (I): CB 38.895 38.895 38.861 0.034 RESID 45 (I): H 8.129 8.129 7.492 0.637 N HA C CA CB H RESID 3 (C): ----- 0.335 ----- ----- ----- -0.673 RESID 4 (S): ----- 0.267 ----- -1.444 1.430 0.180 RESID 5 (E): ----- 0.013 ----- -0.567 -0.250 0.337 RESID 6 (N): ----- -0.271 ----- 1.318 -0.721 0.313 RESID 7 (G): ----- ----- ----- 2.058 ----- 0.591 RESID 8 (D): ----- 0.181 ----- ----- -0.084 -0.770 RESID 9 (C): ----- 0.586 ----- ----- 12.836 -0.006 RESID 10 (A): ----- -0.187 ----- 0.127 -0.770 0.437 RESID 11 (A): ----- -0.145 ----- -0.338 -0.242 -0.463 RESID 12 (D): ----- -0.332 ----- -0.833 -2.598 -0.277 RESID 13 (E): ----- 0.181 ----- -0.099 0.373 -0.015 RESID 14 (C): ----- -0.417 ----- -5.020 13.238 -0.160 RESID 15 (C): ----- -0.521 ----- -2.301 9.855 0.663 RESID 16 (V): ----- -0.060 ----- -0.861 -0.286 -0.111 RESID 17 (D): ----- -0.028 ----- 0.241 -3.077 0.051 RESID 18 (T): ----- -0.344 ----- 1.231 -0.104 -0.153 RESID 19 (V): ----- 0.322 ----- -0.864 -0.265 -0.188 RESID 20 (F): ----- -0.153 ----- -1.454 1.921 0.551 RESID 21 (E): ----- -0.527 ----- 0.741 -3.740 0.918 RESID 22 (G): ----- ----- ----- 1.069 ----- 0.018 RESID 23 (D): ----- 0.077 ----- -2.370 -2.418 -0.025 RESID 24 (M): ----- 0.066 ----- 0.426 -4.658 0.563 RESID 25 (V): ----- 0.384 ----- 1.227 -1.530 0.121 RESID 26 (T): ----- -0.241 ----- -0.785 -0.682 0.140 RESID 27 (R): ----- 0.311 ----- 0.548 -1.960 -0.410 RESID 28 (S): ----- 0.101 ----- 0.268 0.245 -0.123 RESID 29 (C): ----- 0.147 ----- -3.861 10.691 -0.641 RESID 30 (E): ----- 0.230 ----- -1.055 0.481 0.687 RESID 31 (K): ----- -0.039 ----- 1.938 -2.054 0.494 RESID 32 (T): ----- -0.149 ----- -0.609 0.677 0.014 RESID 33 (T): ----- -0.089 ----- -0.235 0.924 0.018 RESID 34 (G): ----- ----- ----- -0.453 ----- -0.300 RESID 35 (N): ----- -0.287 ----- 1.254 -2.906 0.679 RESID 36 (F): ----- -0.190 ----- 0.014 -1.426 -0.648 RESID 37 (T): ----- -0.359 ----- 2.164 -0.544 -0.239 RESID 38 (E): ----- -0.199 ----- -1.234 1.877 -0.585 RESID 39 (C): ----- 0.247 ----- -2.899 12.285 0.067 RESID 40 (P): ----- -0.139 ----- 0.303 -0.296 ----- RESID 41 (G): ----- ----- ----- -0.105 ----- -0.077 RESID 42 (L): ----- -0.205 ----- 0.367 -0.654 0.675 RESID 43 (T): ----- -0.257 ----- 0.853 0.541 -0.222 RESID 44 (P): ----- -0.095 ----- 0.060 0.478 ----- RESID 45 (I): ----- 0.180 ----- -0.070 0.034 0.637 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 48 Average Difference: 0.046 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 41 Average Difference: 0.229 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 4.531 ppm Count: 39 Average Difference: -0.878 +/- 4.504 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 42 Average Difference: -0.054 +/- 0.433 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.545 0.032 RESID 2 (L): CA 55.390 55.390 54.100 1.290 RESID 2 (L): CB 42.546 42.546 43.212 -0.666 RESID 2 (L): H 8.436 8.436 8.149 0.287 RESID 3 (C): HA 4.791 4.791 4.467 0.324 RESID 3 (C): H 7.923 7.923 8.407 -0.484 RESID 4 (S): HA 4.474 4.474 4.229 0.245 RESID 4 (S): CA 58.958 58.958 60.430 -1.472 RESID 4 (S): CB 64.696 64.696 63.406 1.290 RESID 4 (S): H 8.911 8.911 8.634 0.277 RESID 5 (E): HA 4.495 4.495 4.480 0.015 RESID 5 (E): CA 54.435 54.435 54.967 -0.532 RESID 5 (E): CB 30.458 30.458 30.665 -0.207 RESID 5 (E): H 8.046 8.046 7.728 0.318 RESID 6 (N): HA 4.270 4.270 4.549 -0.279 RESID 6 (N): CA 56.623 56.623 55.143 1.480 RESID 6 (N): CB 38.041 38.041 38.792 -0.751 RESID 6 (N): H 8.956 8.956 8.628 0.328 RESID 7 (G): CA 46.005 46.005 44.036 1.969 RESID 7 (G): H 8.465 8.465 7.813 0.652 RESID 8 (D): HA 4.620 4.620 4.552 0.068 RESID 8 (D): CB 41.111 41.111 41.173 -0.062 RESID 8 (D): H 7.611 7.611 8.555 -0.944 RESID 9 (C): HA 4.904 4.904 4.296 0.608 RESID 9 (C): CB 39.884 39.884 27.167 12.717 RESID 9 (C): H 7.872 7.872 7.980 -0.108 RESID 10 (A): HA 4.249 4.249 4.353 -0.104 RESID 10 (A): CA 51.715 51.715 51.547 0.168 RESID 10 (A): CB 19.509 19.509 20.307 -0.798 RESID 10 (A): H 7.784 7.784 7.345 0.439 RESID 11 (A): HA 4.001 4.001 4.123 -0.122 RESID 11 (A): CA 54.117 54.117 54.610 -0.493 RESID 11 (A): CB 18.276 18.276 18.418 -0.142 RESID 11 (A): H 8.179 8.179 8.666 -0.487 RESID 12 (D): HA 4.379 4.379 4.594 -0.215 RESID 12 (D): CA 52.855 52.855 55.172 -2.317 RESID 12 (D): CB 37.491 37.491 40.480 -2.990 RESID 12 (D): H 8.150 8.150 8.622 -0.472 RESID 13 (E): HA 4.906 4.906 4.461 0.445 RESID 13 (E): CA 54.279 54.279 56.049 -1.770 RESID 13 (E): CB 33.587 33.587 30.961 2.626 RESID 13 (E): H 7.644 7.644 8.120 -0.476 RESID 14 (C): HA 4.836 4.836 5.291 -0.455 RESID 14 (C): CA 52.564 52.564 56.098 -3.534 RESID 14 (C): CB 42.391 42.391 30.079 12.312 RESID 14 (C): H 8.562 8.562 8.535 0.027 RESID 15 (C): HA 4.790 4.790 5.193 -0.403 RESID 15 (C): CA 55.772 55.772 58.460 -2.688 RESID 15 (C): CB 39.212 39.212 29.428 9.784 RESID 15 (C): H 9.017 9.017 8.325 0.692 RESID 16 (V): HA 4.475 4.475 4.548 -0.073 RESID 16 (V): CA 60.302 60.302 60.887 -0.585 RESID 16 (V): CB 35.546 35.546 36.071 -0.525 RESID 16 (V): H 8.676 8.676 9.108 -0.432 RESID 17 (D): HA 4.957 4.957 5.062 -0.105 RESID 17 (D): CA 53.339 53.339 52.967 0.373 RESID 17 (D): CB 38.756 38.756 43.867 -5.111 RESID 17 (D): H 8.606 8.606 8.607 -0.001 RESID 18 (T): HA 4.370 4.370 4.763 -0.393 RESID 18 (T): CA 61.552 61.552 60.248 1.304 RESID 18 (T): CB 70.647 70.647 72.042 -1.395 RESID 18 (T): H 8.762 8.762 9.036 -0.274 RESID 19 (V): HA 4.361 4.361 4.127 0.234 RESID 19 (V): CA 61.921 61.921 62.206 -0.285 RESID 19 (V): CB 33.067 33.067 32.616 0.451 RESID 19 (V): H 8.147 8.147 8.364 -0.217 RESID 20 (F): HA 4.732 4.732 4.950 -0.218 RESID 20 (F): CA 56.978 56.978 58.024 -1.046 RESID 20 (F): CB 40.819 40.819 39.103 1.716 RESID 20 (F): H 8.802 8.802 8.354 0.448 RESID 21 (E): HA 4.016 4.016 4.544 -0.528 RESID 21 (E): CA 55.899 55.899 55.162 0.737 RESID 21 (E): CB 27.990 27.990 31.612 -3.622 RESID 21 (E): H 8.366 8.366 7.211 1.155 RESID 22 (G): CA 46.383 46.383 45.067 1.316 RESID 22 (G): H 8.456 8.456 8.436 0.020 RESID 23 (D): HA 4.603 4.603 4.515 0.088 RESID 23 (D): CA 52.907 52.907 55.181 -2.274 RESID 23 (D): CB 38.630 38.630 41.248 -2.618 RESID 23 (D): H 8.244 8.244 7.835 0.409 RESID 24 (M): HA 4.571 4.571 4.493 0.078 RESID 24 (M): CA 55.181 55.181 55.363 -0.182 RESID 24 (M): CB 31.917 31.917 35.269 -3.352 RESID 24 (M): H 7.990 7.990 7.371 0.619 RESID 25 (V): HA 4.501 4.501 4.135 0.366 RESID 25 (V): CA 61.914 61.914 60.837 1.077 RESID 25 (V): CB 33.464 33.464 33.492 -0.028 RESID 25 (V): H 8.361 8.361 8.176 0.185 RESID 26 (T): HA 4.490 4.490 4.816 -0.326 RESID 26 (T): CA 60.630 60.630 61.308 -0.678 RESID 26 (T): CB 70.718 70.718 70.144 0.574 RESID 26 (T): H 8.547 8.547 8.379 0.168 RESID 27 (R): HA 5.107 5.107 5.144 -0.037 RESID 27 (R): CA 55.546 55.546 54.655 0.891 RESID 27 (R): CB 32.316 32.316 33.507 -1.191 RESID 27 (R): H 8.225 8.225 8.616 -0.391 RESID 28 (S): HA 4.889 4.889 4.787 0.102 RESID 28 (S): CA 57.534 57.534 58.434 -0.900 RESID 28 (S): CB 66.541 66.541 65.722 0.819 RESID 28 (S): H 8.680 8.680 8.849 -0.169 RESID 29 (C): HA 5.114 5.114 4.838 0.276 RESID 29 (C): CA 54.668 54.668 58.741 -4.073 RESID 29 (C): CB 39.889 39.889 29.042 10.847 RESID 29 (C): H 8.181 8.181 8.682 -0.501 RESID 30 (E): HA 4.691 4.691 4.504 0.187 RESID 30 (E): CA 54.092 54.092 55.571 -1.479 RESID 30 (E): CB 31.967 31.967 31.393 0.574 RESID 30 (E): H 9.198 9.198 8.707 0.491 RESID 31 (K): HA 4.409 4.409 4.511 -0.102 RESID 31 (K): CA 57.022 57.022 55.119 1.903 RESID 31 (K): CB 32.905 32.905 34.956 -2.051 RESID 31 (K): H 8.735 8.735 8.367 0.368 RESID 32 (T): HA 4.358 4.358 4.254 0.104 RESID 32 (T): CA 61.434 61.434 62.593 -1.159 RESID 32 (T): CB 69.840 69.840 68.747 1.093 RESID 32 (T): H 8.279 8.279 8.335 -0.056 RESID 33 (T): HA 4.338 4.338 4.461 -0.123 RESID 33 (T): CA 61.694 61.694 61.908 -0.214 RESID 33 (T): CB 69.959 69.959 69.710 0.249 RESID 33 (T): H 8.149 8.149 7.970 0.179 RESID 34 (G): CA 45.205 45.205 46.064 -0.859 RESID 34 (G): H 8.243 8.243 8.567 -0.324 RESID 35 (N): HA 4.549 4.549 4.957 -0.408 RESID 35 (N): CA 53.289 53.289 52.283 1.006 RESID 35 (N): CB 38.557 38.557 40.913 -2.356 RESID 35 (N): H 8.240 8.240 8.129 0.111 RESID 36 (F): HA 4.581 4.581 4.669 -0.088 RESID 36 (F): CA 57.806 57.806 58.643 -0.837 RESID 36 (F): CB 39.259 39.259 40.216 -0.957 RESID 36 (F): H 8.068 8.068 8.755 -0.687 RESID 37 (T): HA 4.110 4.110 4.401 -0.291 RESID 37 (T): CA 62.448 62.448 61.346 1.102 RESID 37 (T): CB 69.437 69.437 70.414 -0.977 RESID 37 (T): H 8.046 8.046 8.491 -0.445 RESID 38 (E): HA 4.351 4.351 4.439 -0.088 RESID 38 (E): CA 54.983 54.983 55.842 -0.859 RESID 38 (E): CB 32.685 32.685 31.446 1.239 RESID 38 (E): H 7.775 7.775 8.537 -0.762 RESID 39 (C): HA 4.799 4.799 4.331 0.468 RESID 39 (C): CA 53.291 53.291 56.815 -3.524 RESID 39 (C): CB 38.357 38.357 25.341 13.016 RESID 39 (C): H 8.545 8.545 8.364 0.181 RESID 40 (P): HA 4.351 4.351 4.480 -0.129 RESID 40 (P): CA 63.300 63.300 63.041 0.258 RESID 40 (P): CB 32.052 32.052 32.570 -0.518 RESID 41 (G): CA 45.145 45.145 45.788 -0.644 RESID 41 (G): H 8.401 8.401 8.432 -0.031 RESID 42 (L): HA 4.353 4.353 4.559 -0.206 RESID 42 (L): CA 54.989 54.989 53.804 1.185 RESID 42 (L): CB 42.701 42.701 43.825 -1.124 RESID 42 (L): H 8.090 8.090 7.453 0.637 RESID 43 (T): HA 4.505 4.505 4.556 -0.051 RESID 43 (T): CA 59.856 59.856 60.135 -0.279 RESID 43 (T): CB 69.670 69.670 69.050 0.620 RESID 43 (T): H 8.103 8.103 8.272 -0.169 RESID 44 (P): HA 4.354 4.354 4.589 -0.235 RESID 44 (P): CA 63.143 63.143 63.640 -0.497 RESID 44 (P): CB 32.082 32.082 31.610 0.472 RESID 45 (I): HA 4.042 4.042 3.838 0.204 RESID 45 (I): CA 61.070 61.070 62.394 -1.324 RESID 45 (I): CB 38.895 38.895 37.651 1.244 RESID 45 (I): H 8.129 8.129 7.624 0.505 N HA C CA CB H RESID 3 (C): ----- 0.324 ----- ----- ----- -0.484 RESID 4 (S): ----- 0.245 ----- -1.472 1.290 0.277 RESID 5 (E): ----- 0.015 ----- -0.532 -0.207 0.318 RESID 6 (N): ----- -0.279 ----- 1.480 -0.751 0.328 RESID 7 (G): ----- ----- ----- 1.969 ----- 0.652 RESID 8 (D): ----- 0.068 ----- ----- -0.062 -0.944 RESID 9 (C): ----- 0.608 ----- ----- 12.717 -0.108 RESID 10 (A): ----- -0.104 ----- 0.168 -0.798 0.439 RESID 11 (A): ----- -0.122 ----- -0.493 -0.142 -0.487 RESID 12 (D): ----- -0.215 ----- -2.317 -2.990 -0.472 RESID 13 (E): ----- 0.445 ----- -1.770 2.626 -0.476 RESID 14 (C): ----- -0.455 ----- -3.534 12.312 0.027 RESID 15 (C): ----- -0.403 ----- -2.688 9.784 0.692 RESID 16 (V): ----- -0.073 ----- -0.585 -0.525 -0.432 RESID 17 (D): ----- -0.105 ----- 0.373 -5.111 -0.001 RESID 18 (T): ----- -0.393 ----- 1.304 -1.395 -0.274 RESID 19 (V): ----- 0.234 ----- -0.285 0.451 -0.217 RESID 20 (F): ----- -0.218 ----- -1.046 1.716 0.448 RESID 21 (E): ----- -0.528 ----- 0.737 -3.622 1.155 RESID 22 (G): ----- ----- ----- 1.316 ----- 0.020 RESID 23 (D): ----- 0.088 ----- -2.274 -2.618 0.409 RESID 24 (M): ----- 0.078 ----- -0.182 -3.352 0.619 RESID 25 (V): ----- 0.366 ----- 1.077 -0.028 0.185 RESID 26 (T): ----- -0.326 ----- -0.678 0.574 0.168 RESID 27 (R): ----- -0.037 ----- 0.891 -1.191 -0.391 RESID 28 (S): ----- 0.102 ----- -0.900 0.819 -0.169 RESID 29 (C): ----- 0.276 ----- -4.073 10.847 -0.501 RESID 30 (E): ----- 0.187 ----- -1.479 0.574 0.491 RESID 31 (K): ----- -0.102 ----- 1.903 -2.051 0.368 RESID 32 (T): ----- 0.104 ----- -1.159 1.093 -0.056 RESID 33 (T): ----- -0.123 ----- -0.214 0.249 0.179 RESID 34 (G): ----- ----- ----- -0.859 ----- -0.324 RESID 35 (N): ----- -0.408 ----- 1.006 -2.356 0.111 RESID 36 (F): ----- -0.088 ----- -0.837 -0.957 -0.687 RESID 37 (T): ----- -0.291 ----- 1.102 -0.977 -0.445 RESID 38 (E): ----- -0.088 ----- -0.859 1.239 -0.762 RESID 39 (C): ----- 0.468 ----- -3.524 13.016 0.181 RESID 40 (P): ----- -0.129 ----- 0.258 -0.518 ----- RESID 41 (G): ----- ----- ----- -0.644 ----- -0.031 RESID 42 (L): ----- -0.206 ----- 1.185 -1.124 0.637 RESID 43 (T): ----- -0.051 ----- -0.279 0.620 -0.169 RESID 44 (P): ----- -0.235 ----- -0.497 0.472 ----- RESID 45 (I): ----- 0.204 ----- -1.324 1.244 0.505 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 48 Average Difference: 0.026 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 41 Average Difference: 0.450 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 4.526 ppm Count: 39 Average Difference: -1.031 +/- 4.464 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 42 Average Difference: -0.025 +/- 0.459 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.441 0.136 RESID 2 (L): CA 55.390 55.390 54.074 1.316 RESID 2 (L): CB 42.546 42.546 43.009 -0.463 RESID 2 (L): H 8.436 8.436 7.903 0.533 RESID 3 (C): HA 4.791 4.791 4.625 0.166 RESID 3 (C): H 7.923 7.923 8.131 -0.208 RESID 4 (S): HA 4.474 4.474 4.255 0.219 RESID 4 (S): CA 58.958 58.958 60.378 -1.420 RESID 4 (S): CB 64.696 64.696 63.135 1.561 RESID 4 (S): H 8.911 8.911 8.723 0.188 RESID 5 (E): HA 4.495 4.495 4.469 0.026 RESID 5 (E): CA 54.435 54.435 55.076 -0.641 RESID 5 (E): CB 30.458 30.458 30.591 -0.133 RESID 5 (E): H 8.046 8.046 7.823 0.223 RESID 6 (N): HA 4.270 4.270 4.567 -0.297 RESID 6 (N): CA 56.623 56.623 54.881 1.742 RESID 6 (N): CB 38.041 38.041 38.729 -0.688 RESID 6 (N): H 8.956 8.956 8.592 0.364 RESID 7 (G): CA 46.005 46.005 44.018 1.987 RESID 7 (G): H 8.465 8.465 7.849 0.616 RESID 8 (D): HA 4.620 4.620 4.471 0.149 RESID 8 (D): CB 41.111 41.111 41.376 -0.265 RESID 8 (D): H 7.611 7.611 8.064 -0.453 RESID 9 (C): HA 4.904 4.904 4.314 0.590 RESID 9 (C): CB 39.884 39.884 27.171 12.713 RESID 9 (C): H 7.872 7.872 8.349 -0.477 RESID 10 (A): HA 4.249 4.249 4.367 -0.118 RESID 10 (A): CA 51.715 51.715 51.444 0.271 RESID 10 (A): CB 19.509 19.509 20.426 -0.917 RESID 10 (A): H 7.784 7.784 7.237 0.547 RESID 11 (A): HA 4.001 4.001 4.095 -0.094 RESID 11 (A): CA 54.117 54.117 54.678 -0.561 RESID 11 (A): CB 18.276 18.276 18.886 -0.610 RESID 11 (A): H 8.179 8.179 8.538 -0.359 RESID 12 (D): HA 4.379 4.379 4.557 -0.178 RESID 12 (D): CA 52.855 52.855 55.103 -2.248 RESID 12 (D): CB 37.491 37.491 40.507 -3.016 RESID 12 (D): H 8.150 8.150 8.650 -0.500 RESID 13 (E): HA 4.906 4.906 4.437 0.469 RESID 13 (E): CA 54.279 54.279 56.463 -2.184 RESID 13 (E): CB 33.587 33.587 31.336 2.251 RESID 13 (E): H 7.644 7.644 8.028 -0.384 RESID 14 (C): HA 4.836 4.836 4.960 -0.124 RESID 14 (C): CA 52.564 52.564 57.196 -4.631 RESID 14 (C): CB 42.391 42.391 28.784 13.607 RESID 14 (C): H 8.562 8.562 8.590 -0.028 RESID 15 (C): HA 4.790 4.790 5.546 -0.756 RESID 15 (C): CA 55.772 55.772 56.583 -0.811 RESID 15 (C): CB 39.212 39.212 31.268 7.944 RESID 15 (C): H 9.017 9.017 8.250 0.767 RESID 16 (V): HA 4.475 4.475 4.467 0.008 RESID 16 (V): CA 60.302 60.302 62.387 -2.085 RESID 16 (V): CB 35.546 35.546 35.495 0.051 RESID 16 (V): H 8.676 8.676 8.570 0.105 RESID 17 (D): HA 4.957 4.957 4.991 -0.034 RESID 17 (D): CA 53.339 53.339 53.362 -0.023 RESID 17 (D): CB 38.756 38.756 41.856 -3.100 RESID 17 (D): H 8.606 8.606 8.452 0.154 RESID 18 (T): HA 4.370 4.370 4.813 -0.443 RESID 18 (T): CA 61.552 61.552 60.239 1.313 RESID 18 (T): CB 70.647 70.647 70.792 -0.145 RESID 18 (T): H 8.762 8.762 8.923 -0.161 RESID 19 (V): HA 4.361 4.361 4.044 0.317 RESID 19 (V): CA 61.921 61.921 62.119 -0.198 RESID 19 (V): CB 33.067 33.067 32.621 0.446 RESID 19 (V): H 8.147 8.147 8.389 -0.242 RESID 20 (F): HA 4.732 4.732 4.645 0.087 RESID 20 (F): CA 56.978 56.978 58.444 -1.466 RESID 20 (F): CB 40.819 40.819 38.349 2.470 RESID 20 (F): H 8.802 8.802 7.988 0.814 RESID 21 (E): HA 4.016 4.016 4.255 -0.239 RESID 21 (E): CA 55.899 55.899 56.862 -0.963 RESID 21 (E): CB 27.990 27.990 29.703 -1.713 RESID 21 (E): H 8.366 8.366 8.595 -0.229 RESID 22 (G): CA 46.383 46.383 44.892 1.491 RESID 22 (G): H 8.456 8.456 7.670 0.786 RESID 23 (D): HA 4.603 4.603 4.463 0.140 RESID 23 (D): CA 52.907 52.907 55.495 -2.588 RESID 23 (D): CB 38.630 38.630 41.009 -2.379 RESID 23 (D): H 8.244 8.244 8.288 -0.044 RESID 24 (M): HA 4.571 4.571 4.573 -0.002 RESID 24 (M): CA 55.181 55.181 54.542 0.639 RESID 24 (M): CB 31.917 31.917 34.170 -2.253 RESID 24 (M): H 7.990 7.990 7.470 0.520 RESID 25 (V): HA 4.501 4.501 3.770 0.731 RESID 25 (V): CA 61.914 61.914 63.038 -1.124 RESID 25 (V): CB 33.464 33.464 32.095 1.369 RESID 25 (V): H 8.361 8.361 8.363 -0.002 RESID 26 (T): HA 4.490 4.490 4.781 -0.291 RESID 26 (T): CA 60.630 60.630 61.413 -0.782 RESID 26 (T): CB 70.718 70.718 71.267 -0.549 RESID 26 (T): H 8.547 8.547 8.229 0.318 RESID 27 (R): HA 5.107 5.107 5.183 -0.076 RESID 27 (R): CA 55.546 55.546 54.639 0.907 RESID 27 (R): CB 32.316 32.316 33.654 -1.338 RESID 27 (R): H 8.225 8.225 8.586 -0.361 RESID 28 (S): HA 4.889 4.889 4.814 0.075 RESID 28 (S): CA 57.534 57.534 58.221 -0.687 RESID 28 (S): CB 66.541 66.541 65.421 1.119 RESID 28 (S): H 8.680 8.680 8.607 0.073 RESID 29 (C): HA 5.114 5.114 5.090 0.024 RESID 29 (C): CA 54.668 54.668 58.548 -3.880 RESID 29 (C): CB 39.889 39.889 29.987 9.902 RESID 29 (C): H 8.181 8.181 8.629 -0.448 RESID 30 (E): HA 4.691 4.691 4.500 0.191 RESID 30 (E): CA 54.092 54.092 55.231 -1.139 RESID 30 (E): CB 31.967 31.967 31.370 0.597 RESID 30 (E): H 9.198 9.198 8.273 0.925 RESID 31 (K): HA 4.409 4.409 4.757 -0.348 RESID 31 (K): CA 57.022 57.022 55.074 1.948 RESID 31 (K): CB 32.905 32.905 34.505 -1.600 RESID 31 (K): H 8.735 8.735 8.337 0.398 RESID 32 (T): HA 4.358 4.358 4.033 0.325 RESID 32 (T): CA 61.434 61.434 63.229 -1.795 RESID 32 (T): CB 69.840 69.840 68.611 1.229 RESID 32 (T): H 8.279 8.279 8.999 -0.720 RESID 33 (T): HA 4.338 4.338 4.502 -0.164 RESID 33 (T): CA 61.694 61.694 61.752 -0.058 RESID 33 (T): CB 69.959 69.959 69.949 0.010 RESID 33 (T): H 8.149 8.149 7.984 0.165 RESID 34 (G): CA 45.205 45.205 46.016 -0.810 RESID 34 (G): H 8.243 8.243 8.630 -0.387 RESID 35 (N): HA 4.549 4.549 4.922 -0.373 RESID 35 (N): CA 53.289 53.289 52.273 1.016 RESID 35 (N): CB 38.557 38.557 41.000 -2.443 RESID 35 (N): H 8.240 8.240 8.135 0.105 RESID 36 (F): HA 4.581 4.581 4.708 -0.127 RESID 36 (F): CA 57.806 57.806 58.943 -1.137 RESID 36 (F): CB 39.259 39.259 39.834 -0.575 RESID 36 (F): H 8.068 8.068 8.764 -0.696 RESID 37 (T): HA 4.110 4.110 4.552 -0.442 RESID 37 (T): CA 62.448 62.448 60.820 1.628 RESID 37 (T): CB 69.437 69.437 70.658 -1.221 RESID 37 (T): H 8.046 8.046 8.309 -0.263 RESID 38 (E): HA 4.351 4.351 4.607 -0.256 RESID 38 (E): CA 54.983 54.983 55.415 -0.432 RESID 38 (E): CB 32.685 32.685 32.034 0.651 RESID 38 (E): H 7.775 7.775 8.420 -0.645 RESID 39 (C): HA 4.799 4.799 4.630 0.169 RESID 39 (C): CA 53.291 53.291 55.709 -2.418 RESID 39 (C): CB 38.357 38.357 26.276 12.082 RESID 39 (C): H 8.545 8.545 8.362 0.183 RESID 40 (P): HA 4.351 4.351 4.515 -0.164 RESID 40 (P): CA 63.300 63.300 62.905 0.395 RESID 40 (P): CB 32.052 32.052 32.753 -0.701 RESID 41 (G): CA 45.145 45.145 45.887 -0.742 RESID 41 (G): H 8.401 8.401 8.463 -0.062 RESID 42 (L): HA 4.353 4.353 4.623 -0.270 RESID 42 (L): CA 54.989 54.989 54.399 0.590 RESID 42 (L): CB 42.701 42.701 44.228 -1.527 RESID 42 (L): H 8.090 8.090 7.578 0.512 RESID 43 (T): HA 4.505 4.505 4.785 -0.280 RESID 43 (T): CA 59.856 59.856 60.778 -0.922 RESID 43 (T): CB 69.670 69.670 69.701 -0.031 RESID 43 (T): H 8.103 8.103 8.383 -0.280 RESID 44 (P): HA 4.354 4.354 4.645 -0.291 RESID 44 (P): CA 63.143 63.143 62.492 0.651 RESID 44 (P): CB 32.082 32.082 30.534 1.548 RESID 45 (I): HA 4.042 4.042 4.034 0.008 RESID 45 (I): CA 61.070 61.070 62.000 -0.930 RESID 45 (I): CB 38.895 38.895 38.731 0.164 RESID 45 (I): H 8.129 8.129 7.708 0.421 N HA C CA CB H RESID 3 (C): ----- 0.166 ----- ----- ----- -0.208 RESID 4 (S): ----- 0.219 ----- -1.420 1.561 0.188 RESID 5 (E): ----- 0.026 ----- -0.641 -0.133 0.223 RESID 6 (N): ----- -0.297 ----- 1.742 -0.688 0.364 RESID 7 (G): ----- ----- ----- 1.987 ----- 0.616 RESID 8 (D): ----- 0.149 ----- ----- -0.265 -0.453 RESID 9 (C): ----- 0.590 ----- ----- 12.713 -0.477 RESID 10 (A): ----- -0.118 ----- 0.271 -0.917 0.547 RESID 11 (A): ----- -0.094 ----- -0.561 -0.610 -0.359 RESID 12 (D): ----- -0.178 ----- -2.248 -3.016 -0.500 RESID 13 (E): ----- 0.469 ----- -2.184 2.251 -0.384 RESID 14 (C): ----- -0.124 ----- -4.631 13.607 -0.028 RESID 15 (C): ----- -0.756 ----- -0.811 7.944 0.767 RESID 16 (V): ----- 0.008 ----- -2.085 0.051 0.105 RESID 17 (D): ----- -0.034 ----- -0.023 -3.100 0.154 RESID 18 (T): ----- -0.443 ----- 1.313 -0.145 -0.161 RESID 19 (V): ----- 0.317 ----- -0.198 0.446 -0.242 RESID 20 (F): ----- 0.087 ----- -1.466 2.470 0.814 RESID 21 (E): ----- -0.239 ----- -0.963 -1.713 -0.229 RESID 22 (G): ----- ----- ----- 1.491 ----- 0.786 RESID 23 (D): ----- 0.140 ----- -2.588 -2.379 -0.044 RESID 24 (M): ----- -0.002 ----- 0.639 -2.253 0.520 RESID 25 (V): ----- 0.731 ----- -1.124 1.369 -0.002 RESID 26 (T): ----- -0.291 ----- -0.782 -0.549 0.318 RESID 27 (R): ----- -0.076 ----- 0.907 -1.338 -0.361 RESID 28 (S): ----- 0.075 ----- -0.687 1.119 0.073 RESID 29 (C): ----- 0.024 ----- -3.880 9.902 -0.448 RESID 30 (E): ----- 0.191 ----- -1.139 0.597 0.925 RESID 31 (K): ----- -0.348 ----- 1.948 -1.600 0.398 RESID 32 (T): ----- 0.325 ----- -1.795 1.229 -0.720 RESID 33 (T): ----- -0.164 ----- -0.058 0.010 0.165 RESID 34 (G): ----- ----- ----- -0.810 ----- -0.387 RESID 35 (N): ----- -0.373 ----- 1.016 -2.443 0.105 RESID 36 (F): ----- -0.127 ----- -1.137 -0.575 -0.696 RESID 37 (T): ----- -0.442 ----- 1.628 -1.221 -0.263 RESID 38 (E): ----- -0.256 ----- -0.432 0.651 -0.645 RESID 39 (C): ----- 0.169 ----- -2.418 12.082 0.183 RESID 40 (P): ----- -0.164 ----- 0.395 -0.701 ----- RESID 41 (G): ----- ----- ----- -0.742 ----- -0.062 RESID 42 (L): ----- -0.270 ----- 0.590 -1.527 0.512 RESID 43 (T): ----- -0.280 ----- -0.922 -0.031 -0.280 RESID 44 (P): ----- -0.291 ----- 0.651 1.548 ----- RESID 45 (I): ----- 0.008 ----- -0.930 0.164 0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 48 Average Difference: 0.018 +/- 0.305 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: 1.588 ppm Count: 41 Average Difference: 0.507 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 4.312 ppm Count: 39 Average Difference: -1.129 +/- 4.216 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 42 Average Difference: -0.042 +/- 0.445 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.597 -0.020 RESID 2 (L): CA 55.390 55.390 54.670 0.720 RESID 2 (L): CB 42.546 42.546 42.860 -0.314 RESID 2 (L): H 8.436 8.436 7.824 0.612 RESID 3 (C): HA 4.791 4.791 4.477 0.314 RESID 3 (C): H 7.923 7.923 9.567 -1.644 RESID 4 (S): HA 4.474 4.474 4.143 0.331 RESID 4 (S): CA 58.958 58.958 60.377 -1.419 RESID 4 (S): CB 64.696 64.696 62.734 1.962 RESID 4 (S): H 8.911 8.911 8.774 0.137 RESID 5 (E): HA 4.495 4.495 4.545 -0.050 RESID 5 (E): CA 54.435 54.435 55.000 -0.565 RESID 5 (E): CB 30.458 30.458 31.006 -0.548 RESID 5 (E): H 8.046 8.046 7.775 0.271 RESID 6 (N): HA 4.270 4.270 4.539 -0.269 RESID 6 (N): CA 56.623 56.623 55.361 1.262 RESID 6 (N): CB 38.041 38.041 38.746 -0.705 RESID 6 (N): H 8.956 8.956 8.681 0.275 RESID 7 (G): CA 46.005 46.005 43.930 2.075 RESID 7 (G): H 8.465 8.465 8.060 0.405 RESID 8 (D): HA 4.620 4.620 4.649 -0.029 RESID 8 (D): CB 41.111 41.111 41.090 0.021 RESID 8 (D): H 7.611 7.611 8.115 -0.504 RESID 9 (C): HA 4.904 4.904 4.313 0.591 RESID 9 (C): CB 39.884 39.884 27.257 12.627 RESID 9 (C): H 7.872 7.872 7.959 -0.087 RESID 10 (A): HA 4.249 4.249 4.361 -0.112 RESID 10 (A): CA 51.715 51.715 51.531 0.184 RESID 10 (A): CB 19.509 19.509 20.415 -0.906 RESID 10 (A): H 7.784 7.784 7.411 0.373 RESID 11 (A): HA 4.001 4.001 4.092 -0.091 RESID 11 (A): CA 54.117 54.117 54.592 -0.475 RESID 11 (A): CB 18.276 18.276 18.351 -0.075 RESID 11 (A): H 8.179 8.179 8.640 -0.461 RESID 12 (D): HA 4.379 4.379 4.497 -0.118 RESID 12 (D): CA 52.855 52.855 54.948 -2.093 RESID 12 (D): CB 37.491 37.491 40.386 -2.895 RESID 12 (D): H 8.150 8.150 8.674 -0.524 RESID 13 (E): HA 4.906 4.906 4.406 0.500 RESID 13 (E): CA 54.279 54.279 56.406 -2.127 RESID 13 (E): CB 33.587 33.587 30.951 2.636 RESID 13 (E): H 7.644 7.644 8.024 -0.380 RESID 14 (C): HA 4.836 4.836 5.396 -0.560 RESID 14 (C): CA 52.564 52.564 57.666 -5.102 RESID 14 (C): CB 42.391 42.391 29.629 12.762 RESID 14 (C): H 8.562 8.562 8.527 0.035 RESID 15 (C): HA 4.790 4.790 5.320 -0.530 RESID 15 (C): CA 55.772 55.772 58.332 -2.560 RESID 15 (C): CB 39.212 39.212 30.178 9.034 RESID 15 (C): H 9.017 9.017 8.610 0.407 RESID 16 (V): HA 4.475 4.475 4.479 -0.004 RESID 16 (V): CA 60.302 60.302 61.552 -1.250 RESID 16 (V): CB 35.546 35.546 36.523 -0.977 RESID 16 (V): H 8.676 8.676 8.803 -0.127 RESID 17 (D): HA 4.957 4.957 4.874 0.083 RESID 17 (D): CA 53.339 53.339 53.694 -0.355 RESID 17 (D): CB 38.756 38.756 41.604 -2.848 RESID 17 (D): H 8.606 8.606 8.548 0.058 RESID 18 (T): HA 4.370 4.370 4.736 -0.366 RESID 18 (T): CA 61.552 61.552 60.282 1.270 RESID 18 (T): CB 70.647 70.647 70.850 -0.203 RESID 18 (T): H 8.762 8.762 8.982 -0.220 RESID 19 (V): HA 4.361 4.361 4.163 0.198 RESID 19 (V): CA 61.921 61.921 62.939 -1.018 RESID 19 (V): CB 33.067 33.067 33.240 -0.173 RESID 19 (V): H 8.147 8.147 8.394 -0.247 RESID 20 (F): HA 4.732 4.732 4.876 -0.144 RESID 20 (F): CA 56.978 56.978 58.174 -1.196 RESID 20 (F): CB 40.819 40.819 38.829 1.990 RESID 20 (F): H 8.802 8.802 8.394 0.408 RESID 21 (E): HA 4.016 4.016 4.455 -0.439 RESID 21 (E): CA 55.899 55.899 55.287 0.612 RESID 21 (E): CB 27.990 27.990 31.463 -3.473 RESID 21 (E): H 8.366 8.366 7.086 1.280 RESID 22 (G): CA 46.383 46.383 44.986 1.397 RESID 22 (G): H 8.456 8.456 8.429 0.027 RESID 23 (D): HA 4.603 4.603 4.526 0.077 RESID 23 (D): CA 52.907 52.907 55.482 -2.575 RESID 23 (D): CB 38.630 38.630 41.111 -2.481 RESID 23 (D): H 8.244 8.244 7.997 0.247 RESID 24 (M): HA 4.571 4.571 4.463 0.108 RESID 24 (M): CA 55.181 55.181 54.493 0.688 RESID 24 (M): CB 31.917 31.917 35.439 -3.522 RESID 24 (M): H 7.990 7.990 7.308 0.682 RESID 25 (V): HA 4.501 4.501 4.172 0.329 RESID 25 (V): CA 61.914 61.914 61.138 0.776 RESID 25 (V): CB 33.464 33.464 34.163 -0.699 RESID 25 (V): H 8.361 8.361 8.239 0.122 RESID 26 (T): HA 4.490 4.490 4.727 -0.237 RESID 26 (T): CA 60.630 60.630 61.264 -0.634 RESID 26 (T): CB 70.718 70.718 70.681 0.037 RESID 26 (T): H 8.547 8.547 8.311 0.236 RESID 27 (R): HA 5.107 5.107 4.814 0.293 RESID 27 (R): CA 55.546 55.546 55.139 0.407 RESID 27 (R): CB 32.316 32.316 34.121 -1.805 RESID 27 (R): H 8.225 8.225 8.597 -0.372 RESID 28 (S): HA 4.889 4.889 4.787 0.102 RESID 28 (S): CA 57.534 57.534 57.467 0.067 RESID 28 (S): CB 66.541 66.541 66.772 -0.231 RESID 28 (S): H 8.680 8.680 8.628 0.052 RESID 29 (C): HA 5.114 5.114 5.005 0.109 RESID 29 (C): CA 54.668 54.668 58.437 -3.769 RESID 29 (C): CB 39.889 39.889 30.111 9.778 RESID 29 (C): H 8.181 8.181 8.905 -0.724 RESID 30 (E): HA 4.691 4.691 4.547 0.144 RESID 30 (E): CA 54.092 54.092 55.603 -1.511 RESID 30 (E): CB 31.967 31.967 31.173 0.794 RESID 30 (E): H 9.198 9.198 8.491 0.707 RESID 31 (K): HA 4.409 4.409 4.831 -0.422 RESID 31 (K): CA 57.022 57.022 54.993 2.029 RESID 31 (K): CB 32.905 32.905 35.448 -2.543 RESID 31 (K): H 8.735 8.735 8.501 0.234 RESID 32 (T): HA 4.358 4.358 4.179 0.179 RESID 32 (T): CA 61.434 61.434 62.803 -1.369 RESID 32 (T): CB 69.840 69.840 68.695 1.145 RESID 32 (T): H 8.279 8.279 9.052 -0.773 RESID 33 (T): HA 4.338 4.338 4.513 -0.175 RESID 33 (T): CA 61.694 61.694 61.392 0.303 RESID 33 (T): CB 69.959 69.959 69.543 0.416 RESID 33 (T): H 8.149 8.149 8.071 0.078 RESID 34 (G): CA 45.205 45.205 46.090 -0.885 RESID 34 (G): H 8.243 8.243 8.711 -0.468 RESID 35 (N): HA 4.549 4.549 4.956 -0.407 RESID 35 (N): CA 53.289 53.289 52.275 1.014 RESID 35 (N): CB 38.557 38.557 40.716 -2.159 RESID 35 (N): H 8.240 8.240 8.296 -0.056 RESID 36 (F): HA 4.581 4.581 4.679 -0.098 RESID 36 (F): CA 57.806 57.806 58.651 -0.845 RESID 36 (F): CB 39.259 39.259 39.956 -0.697 RESID 36 (F): H 8.068 8.068 8.745 -0.677 RESID 37 (T): HA 4.110 4.110 4.583 -0.473 RESID 37 (T): CA 62.448 62.448 60.703 1.745 RESID 37 (T): CB 69.437 69.437 70.711 -1.274 RESID 37 (T): H 8.046 8.046 8.488 -0.442 RESID 38 (E): HA 4.351 4.351 4.515 -0.164 RESID 38 (E): CA 54.983 54.983 55.174 -0.191 RESID 38 (E): CB 32.685 32.685 32.571 0.115 RESID 38 (E): H 7.775 7.775 8.364 -0.589 RESID 39 (C): HA 4.799 4.799 4.762 0.037 RESID 39 (C): CA 53.291 53.291 56.426 -3.135 RESID 39 (C): CB 38.357 38.357 25.867 12.490 RESID 39 (C): H 8.545 8.545 8.482 0.063 RESID 40 (P): HA 4.351 4.351 4.471 -0.120 RESID 40 (P): CA 63.300 63.300 62.954 0.346 RESID 40 (P): CB 32.052 32.052 32.871 -0.819 RESID 41 (G): CA 45.145 45.145 44.814 0.331 RESID 41 (G): H 8.401 8.401 8.180 0.221 RESID 42 (L): HA 4.353 4.353 4.418 -0.065 RESID 42 (L): CA 54.989 54.989 54.489 0.500 RESID 42 (L): CB 42.701 42.701 42.552 0.149 RESID 42 (L): H 8.090 8.090 7.973 0.117 RESID 43 (T): HA 4.505 4.505 4.509 -0.004 RESID 43 (T): CA 59.856 59.856 59.894 -0.038 RESID 43 (T): CB 69.670 69.670 69.238 0.432 RESID 43 (T): H 8.103 8.103 8.171 -0.068 RESID 44 (P): HA 4.354 4.354 4.454 -0.100 RESID 44 (P): CA 63.143 63.143 63.131 0.012 RESID 44 (P): CB 32.082 32.082 31.822 0.260 RESID 45 (I): HA 4.042 4.042 3.894 0.148 RESID 45 (I): CA 61.070 61.070 61.153 -0.083 RESID 45 (I): CB 38.895 38.895 37.701 1.194 RESID 45 (I): H 8.129 8.129 7.441 0.688 N HA C CA CB H RESID 3 (C): ----- 0.314 ----- ----- ----- -1.644 RESID 4 (S): ----- 0.331 ----- -1.419 1.962 0.137 RESID 5 (E): ----- -0.050 ----- -0.565 -0.548 0.271 RESID 6 (N): ----- -0.269 ----- 1.262 -0.705 0.275 RESID 7 (G): ----- ----- ----- 2.075 ----- 0.405 RESID 8 (D): ----- -0.029 ----- ----- 0.021 -0.504 RESID 9 (C): ----- 0.591 ----- ----- 12.627 -0.087 RESID 10 (A): ----- -0.112 ----- 0.184 -0.906 0.373 RESID 11 (A): ----- -0.091 ----- -0.475 -0.075 -0.461 RESID 12 (D): ----- -0.118 ----- -2.093 -2.895 -0.524 RESID 13 (E): ----- 0.500 ----- -2.127 2.636 -0.380 RESID 14 (C): ----- -0.560 ----- -5.102 12.762 0.035 RESID 15 (C): ----- -0.530 ----- -2.560 9.034 0.407 RESID 16 (V): ----- -0.004 ----- -1.250 -0.977 -0.127 RESID 17 (D): ----- 0.083 ----- -0.355 -2.848 0.058 RESID 18 (T): ----- -0.366 ----- 1.270 -0.203 -0.220 RESID 19 (V): ----- 0.198 ----- -1.018 -0.173 -0.247 RESID 20 (F): ----- -0.144 ----- -1.196 1.990 0.408 RESID 21 (E): ----- -0.439 ----- 0.612 -3.473 1.280 RESID 22 (G): ----- ----- ----- 1.397 ----- 0.027 RESID 23 (D): ----- 0.077 ----- -2.575 -2.481 0.247 RESID 24 (M): ----- 0.108 ----- 0.688 -3.522 0.682 RESID 25 (V): ----- 0.329 ----- 0.776 -0.699 0.122 RESID 26 (T): ----- -0.237 ----- -0.634 0.037 0.236 RESID 27 (R): ----- 0.293 ----- 0.407 -1.805 -0.372 RESID 28 (S): ----- 0.102 ----- 0.067 -0.231 0.052 RESID 29 (C): ----- 0.109 ----- -3.769 9.778 -0.724 RESID 30 (E): ----- 0.144 ----- -1.511 0.794 0.707 RESID 31 (K): ----- -0.422 ----- 2.029 -2.543 0.234 RESID 32 (T): ----- 0.179 ----- -1.369 1.145 -0.773 RESID 33 (T): ----- -0.175 ----- 0.303 0.416 0.078 RESID 34 (G): ----- ----- ----- -0.885 ----- -0.468 RESID 35 (N): ----- -0.407 ----- 1.014 -2.159 -0.056 RESID 36 (F): ----- -0.098 ----- -0.845 -0.697 -0.677 RESID 37 (T): ----- -0.473 ----- 1.745 -1.274 -0.442 RESID 38 (E): ----- -0.164 ----- -0.191 0.115 -0.589 RESID 39 (C): ----- 0.037 ----- -3.135 12.490 0.063 RESID 40 (P): ----- -0.120 ----- 0.346 -0.819 ----- RESID 41 (G): ----- ----- ----- 0.331 ----- 0.221 RESID 42 (L): ----- -0.065 ----- 0.500 0.149 0.117 RESID 43 (T): ----- -0.004 ----- -0.038 0.432 -0.068 RESID 44 (P): ----- -0.100 ----- 0.012 0.260 ----- RESID 45 (I): ----- 0.148 ----- -0.083 1.194 0.688 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 48 Average Difference: 0.045 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 41 Average Difference: 0.426 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 4.361 ppm Count: 39 Average Difference: -0.987 +/- 4.303 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 42 Average Difference: 0.015 +/- 0.511 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.736 -0.159 RESID 2 (L): CA 55.390 55.390 53.229 2.161 RESID 2 (L): CB 42.546 42.546 44.276 -1.730 RESID 2 (L): H 8.436 8.436 7.574 0.862 RESID 3 (C): HA 4.791 4.791 4.604 0.187 RESID 3 (C): H 7.923 7.923 8.843 -0.920 RESID 4 (S): HA 4.474 4.474 4.241 0.233 RESID 4 (S): CA 58.958 58.958 60.603 -1.645 RESID 4 (S): CB 64.696 64.696 63.137 1.559 RESID 4 (S): H 8.911 8.911 8.665 0.246 RESID 5 (E): HA 4.495 4.495 4.532 -0.037 RESID 5 (E): CA 54.435 54.435 55.798 -1.363 RESID 5 (E): CB 30.458 30.458 29.095 1.363 RESID 5 (E): H 8.046 8.046 7.946 0.100 RESID 6 (N): HA 4.270 4.270 4.510 -0.240 RESID 6 (N): CA 56.623 56.623 54.662 1.961 RESID 6 (N): CB 38.041 38.041 37.957 0.084 RESID 6 (N): H 8.956 8.956 8.382 0.574 RESID 7 (G): CA 46.005 46.005 44.552 1.453 RESID 7 (G): H 8.465 8.465 7.728 0.737 RESID 8 (D): HA 4.620 4.620 4.401 0.219 RESID 8 (D): CB 41.111 41.111 39.704 1.407 RESID 8 (D): H 7.611 7.611 8.138 -0.527 RESID 9 (C): HA 4.904 4.904 4.323 0.581 RESID 9 (C): CB 39.884 39.884 26.916 12.968 RESID 9 (C): H 7.872 7.872 8.283 -0.410 RESID 10 (A): HA 4.249 4.249 4.358 -0.109 RESID 10 (A): CA 51.715 51.715 51.542 0.173 RESID 10 (A): CB 19.509 19.509 20.165 -0.655 RESID 10 (A): H 7.784 7.784 7.151 0.633 RESID 11 (A): HA 4.001 4.001 4.065 -0.064 RESID 11 (A): CA 54.117 54.117 54.616 -0.499 RESID 11 (A): CB 18.276 18.276 18.962 -0.686 RESID 11 (A): H 8.179 8.179 8.482 -0.303 RESID 12 (D): HA 4.379 4.379 4.488 -0.109 RESID 12 (D): CA 52.855 52.855 55.564 -2.709 RESID 12 (D): CB 37.491 37.491 40.205 -2.714 RESID 12 (D): H 8.150 8.150 8.566 -0.416 RESID 13 (E): HA 4.906 4.906 4.461 0.445 RESID 13 (E): CA 54.279 54.279 56.281 -2.002 RESID 13 (E): CB 33.587 33.587 30.879 2.708 RESID 13 (E): H 7.644 7.644 8.196 -0.552 RESID 14 (C): HA 4.836 4.836 5.003 -0.167 RESID 14 (C): CA 52.564 52.564 57.835 -5.271 RESID 14 (C): CB 42.391 42.391 29.004 13.387 RESID 14 (C): H 8.562 8.562 8.580 -0.018 RESID 15 (C): HA 4.790 4.790 5.419 -0.629 RESID 15 (C): CA 55.772 55.772 58.102 -2.330 RESID 15 (C): CB 39.212 39.212 30.152 9.060 RESID 15 (C): H 9.017 9.017 8.938 0.079 RESID 16 (V): HA 4.475 4.475 4.563 -0.088 RESID 16 (V): CA 60.302 60.302 61.190 -0.888 RESID 16 (V): CB 35.546 35.546 36.160 -0.614 RESID 16 (V): H 8.676 8.676 8.981 -0.305 RESID 17 (D): HA 4.957 4.957 5.054 -0.097 RESID 17 (D): CA 53.339 53.339 53.226 0.113 RESID 17 (D): CB 38.756 38.756 42.488 -3.732 RESID 17 (D): H 8.606 8.606 8.192 0.414 RESID 18 (T): HA 4.370 4.370 4.607 -0.237 RESID 18 (T): CA 61.552 61.552 60.671 0.881 RESID 18 (T): CB 70.647 70.647 70.698 -0.051 RESID 18 (T): H 8.762 8.762 8.888 -0.126 RESID 19 (V): HA 4.361 4.361 4.068 0.293 RESID 19 (V): CA 61.921 61.921 62.136 -0.215 RESID 19 (V): CB 33.067 33.067 32.675 0.392 RESID 19 (V): H 8.147 8.147 8.305 -0.158 RESID 20 (F): HA 4.732 4.732 4.643 0.089 RESID 20 (F): CA 56.978 56.978 58.804 -1.826 RESID 20 (F): CB 40.819 40.819 38.230 2.588 RESID 20 (F): H 8.802 8.802 7.940 0.862 RESID 21 (E): HA 4.016 4.016 4.257 -0.241 RESID 21 (E): CA 55.899 55.899 56.819 -0.920 RESID 21 (E): CB 27.990 27.990 29.701 -1.711 RESID 21 (E): H 8.366 8.366 8.463 -0.097 RESID 22 (G): CA 46.383 46.383 44.901 1.482 RESID 22 (G): H 8.456 8.456 7.535 0.921 RESID 23 (D): HA 4.603 4.603 4.454 0.149 RESID 23 (D): CA 52.907 52.907 55.482 -2.575 RESID 23 (D): CB 38.630 38.630 41.166 -2.536 RESID 23 (D): H 8.244 8.244 8.033 0.211 RESID 24 (M): HA 4.571 4.571 4.521 0.050 RESID 24 (M): CA 55.181 55.181 54.658 0.523 RESID 24 (M): CB 31.917 31.917 33.133 -1.216 RESID 24 (M): H 7.990 7.990 7.374 0.616 RESID 25 (V): HA 4.501 4.501 3.800 0.701 RESID 25 (V): CA 61.914 61.914 62.885 -0.971 RESID 25 (V): CB 33.464 33.464 32.012 1.452 RESID 25 (V): H 8.361 8.361 8.308 0.053 RESID 26 (T): HA 4.490 4.490 4.657 -0.167 RESID 26 (T): CA 60.630 60.630 61.453 -0.823 RESID 26 (T): CB 70.718 70.718 71.106 -0.388 RESID 26 (T): H 8.547 8.547 8.126 0.421 RESID 27 (R): HA 5.107 5.107 4.832 0.275 RESID 27 (R): CA 55.546 55.546 55.120 0.426 RESID 27 (R): CB 32.316 32.316 34.234 -1.918 RESID 27 (R): H 8.225 8.225 8.566 -0.341 RESID 28 (S): HA 4.889 4.889 4.799 0.090 RESID 28 (S): CA 57.534 57.534 57.416 0.118 RESID 28 (S): CB 66.541 66.541 66.455 0.086 RESID 28 (S): H 8.680 8.680 8.824 -0.144 RESID 29 (C): HA 5.114 5.114 5.022 0.092 RESID 29 (C): CA 54.668 54.668 58.439 -3.771 RESID 29 (C): CB 39.889 39.889 29.070 10.819 RESID 29 (C): H 8.181 8.181 8.800 -0.619 RESID 30 (E): HA 4.691 4.691 4.429 0.262 RESID 30 (E): CA 54.092 54.092 55.559 -1.466 RESID 30 (E): CB 31.967 31.967 31.214 0.753 RESID 30 (E): H 9.198 9.198 8.589 0.609 RESID 31 (K): HA 4.409 4.409 4.545 -0.136 RESID 31 (K): CA 57.022 57.022 55.013 2.009 RESID 31 (K): CB 32.905 32.905 34.943 -2.038 RESID 31 (K): H 8.735 8.735 8.402 0.333 RESID 32 (T): HA 4.358 4.358 4.150 0.208 RESID 32 (T): CA 61.434 61.434 63.354 -1.920 RESID 32 (T): CB 69.840 69.840 68.680 1.160 RESID 32 (T): H 8.279 8.279 8.339 -0.060 RESID 33 (T): HA 4.338 4.338 4.497 -0.159 RESID 33 (T): CA 61.694 61.694 61.375 0.319 RESID 33 (T): CB 69.959 69.959 69.522 0.437 RESID 33 (T): H 8.149 8.149 7.948 0.201 RESID 34 (G): CA 45.205 45.205 46.100 -0.895 RESID 34 (G): H 8.243 8.243 8.768 -0.525 RESID 35 (N): HA 4.549 4.549 4.925 -0.376 RESID 35 (N): CA 53.289 53.289 52.259 1.030 RESID 35 (N): CB 38.557 38.557 41.099 -2.542 RESID 35 (N): H 8.240 8.240 8.103 0.137 RESID 36 (F): HA 4.581 4.581 4.716 -0.135 RESID 36 (F): CA 57.806 57.806 58.878 -1.072 RESID 36 (F): CB 39.259 39.259 39.855 -0.596 RESID 36 (F): H 8.068 8.068 8.844 -0.776 RESID 37 (T): HA 4.110 4.110 4.620 -0.510 RESID 37 (T): CA 62.448 62.448 60.748 1.700 RESID 37 (T): CB 69.437 69.437 70.915 -1.478 RESID 37 (T): H 8.046 8.046 8.614 -0.568 RESID 38 (E): HA 4.351 4.351 4.560 -0.209 RESID 38 (E): CA 54.983 54.983 55.814 -0.831 RESID 38 (E): CB 32.685 32.685 32.046 0.639 RESID 38 (E): H 7.775 7.775 8.387 -0.612 RESID 39 (C): HA 4.799 4.799 4.624 0.175 RESID 39 (C): CA 53.291 53.291 55.805 -2.514 RESID 39 (C): CB 38.357 38.357 25.722 12.635 RESID 39 (C): H 8.545 8.545 8.595 -0.050 RESID 40 (P): HA 4.351 4.351 4.512 -0.161 RESID 40 (P): CA 63.300 63.300 62.938 0.362 RESID 40 (P): CB 32.052 32.052 32.701 -0.649 RESID 41 (G): CA 45.145 45.145 45.678 -0.533 RESID 41 (G): H 8.401 8.401 8.417 -0.016 RESID 42 (L): HA 4.353 4.353 4.491 -0.138 RESID 42 (L): CA 54.989 54.989 53.922 1.067 RESID 42 (L): CB 42.701 42.701 43.045 -0.344 RESID 42 (L): H 8.090 8.090 7.490 0.600 RESID 43 (T): HA 4.505 4.505 4.464 0.041 RESID 43 (T): CA 59.856 59.856 60.233 -0.377 RESID 43 (T): CB 69.670 69.670 69.142 0.528 RESID 43 (T): H 8.103 8.103 8.207 -0.104 RESID 44 (P): HA 4.354 4.354 4.494 -0.140 RESID 44 (P): CA 63.143 63.143 64.001 -0.858 RESID 44 (P): CB 32.082 32.082 31.588 0.494 RESID 45 (I): HA 4.042 4.042 3.823 0.219 RESID 45 (I): CA 61.070 61.070 61.277 -0.207 RESID 45 (I): CB 38.895 38.895 36.777 2.118 RESID 45 (I): H 8.129 8.129 7.781 0.348 N HA C CA CB H RESID 3 (C): ----- 0.187 ----- ----- ----- -0.920 RESID 4 (S): ----- 0.233 ----- -1.645 1.559 0.246 RESID 5 (E): ----- -0.037 ----- -1.363 1.363 0.100 RESID 6 (N): ----- -0.240 ----- 1.961 0.084 0.574 RESID 7 (G): ----- ----- ----- 1.453 ----- 0.737 RESID 8 (D): ----- 0.219 ----- ----- 1.407 -0.527 RESID 9 (C): ----- 0.581 ----- ----- 12.968 -0.410 RESID 10 (A): ----- -0.109 ----- 0.173 -0.655 0.633 RESID 11 (A): ----- -0.064 ----- -0.499 -0.686 -0.303 RESID 12 (D): ----- -0.109 ----- -2.709 -2.714 -0.416 RESID 13 (E): ----- 0.445 ----- -2.002 2.708 -0.552 RESID 14 (C): ----- -0.167 ----- -5.271 13.387 -0.018 RESID 15 (C): ----- -0.629 ----- -2.330 9.060 0.079 RESID 16 (V): ----- -0.088 ----- -0.888 -0.614 -0.305 RESID 17 (D): ----- -0.097 ----- 0.113 -3.732 0.414 RESID 18 (T): ----- -0.237 ----- 0.881 -0.051 -0.126 RESID 19 (V): ----- 0.293 ----- -0.215 0.392 -0.158 RESID 20 (F): ----- 0.089 ----- -1.826 2.588 0.862 RESID 21 (E): ----- -0.241 ----- -0.920 -1.711 -0.097 RESID 22 (G): ----- ----- ----- 1.482 ----- 0.921 RESID 23 (D): ----- 0.149 ----- -2.575 -2.536 0.211 RESID 24 (M): ----- 0.050 ----- 0.523 -1.216 0.616 RESID 25 (V): ----- 0.701 ----- -0.971 1.452 0.053 RESID 26 (T): ----- -0.167 ----- -0.823 -0.388 0.421 RESID 27 (R): ----- 0.275 ----- 0.426 -1.918 -0.341 RESID 28 (S): ----- 0.090 ----- 0.118 0.086 -0.144 RESID 29 (C): ----- 0.092 ----- -3.771 10.819 -0.619 RESID 30 (E): ----- 0.262 ----- -1.466 0.753 0.609 RESID 31 (K): ----- -0.136 ----- 2.009 -2.038 0.333 RESID 32 (T): ----- 0.208 ----- -1.920 1.160 -0.060 RESID 33 (T): ----- -0.159 ----- 0.319 0.437 0.201 RESID 34 (G): ----- ----- ----- -0.895 ----- -0.525 RESID 35 (N): ----- -0.376 ----- 1.030 -2.542 0.137 RESID 36 (F): ----- -0.135 ----- -1.072 -0.596 -0.776 RESID 37 (T): ----- -0.510 ----- 1.700 -1.478 -0.568 RESID 38 (E): ----- -0.209 ----- -0.831 0.639 -0.612 RESID 39 (C): ----- 0.175 ----- -2.514 12.635 -0.050 RESID 40 (P): ----- -0.161 ----- 0.362 -0.649 ----- RESID 41 (G): ----- ----- ----- -0.533 ----- -0.016 RESID 42 (L): ----- -0.138 ----- 1.067 -0.344 0.600 RESID 43 (T): ----- 0.041 ----- -0.377 0.528 -0.104 RESID 44 (P): ----- -0.140 ----- -0.858 0.494 ----- RESID 45 (I): ----- 0.219 ----- -0.207 2.118 0.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 48 Average Difference: -0.017 +/- 0.277 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: 1.684 ppm Count: 41 Average Difference: 0.554 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 4.501 ppm Count: 39 Average Difference: -1.309 +/- 4.363 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 42 Average Difference: -0.031 +/- 0.483 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.715 -0.138 RESID 2 (L): CA 55.390 55.390 53.663 1.727 RESID 2 (L): CB 42.546 42.546 44.262 -1.716 RESID 2 (L): H 8.436 8.436 8.368 0.068 RESID 3 (C): HA 4.791 4.791 4.496 0.295 RESID 3 (C): H 7.923 7.923 8.612 -0.689 RESID 4 (S): HA 4.474 4.474 4.224 0.250 RESID 4 (S): CA 58.958 58.958 60.454 -1.496 RESID 4 (S): CB 64.696 64.696 63.397 1.299 RESID 4 (S): H 8.911 8.911 8.732 0.179 RESID 5 (E): HA 4.495 4.495 4.465 0.030 RESID 5 (E): CA 54.435 54.435 55.068 -0.633 RESID 5 (E): CB 30.458 30.458 30.378 0.080 RESID 5 (E): H 8.046 8.046 7.718 0.328 RESID 6 (N): HA 4.270 4.270 4.550 -0.280 RESID 6 (N): CA 56.623 56.623 55.295 1.328 RESID 6 (N): CB 38.041 38.041 38.764 -0.723 RESID 6 (N): H 8.956 8.956 8.626 0.330 RESID 7 (G): CA 46.005 46.005 43.926 2.079 RESID 7 (G): H 8.465 8.465 7.862 0.603 RESID 8 (D): HA 4.620 4.620 4.419 0.201 RESID 8 (D): CB 41.111 41.111 41.314 -0.203 RESID 8 (D): H 7.611 7.611 8.388 -0.777 RESID 9 (C): HA 4.904 4.904 4.317 0.587 RESID 9 (C): CB 39.884 39.884 26.985 12.899 RESID 9 (C): H 7.872 7.872 8.226 -0.354 RESID 10 (A): HA 4.249 4.249 4.352 -0.103 RESID 10 (A): CA 51.715 51.715 51.481 0.234 RESID 10 (A): CB 19.509 19.509 20.304 -0.795 RESID 10 (A): H 7.784 7.784 7.148 0.636 RESID 11 (A): HA 4.001 4.001 4.092 -0.091 RESID 11 (A): CA 54.117 54.117 54.698 -0.581 RESID 11 (A): CB 18.276 18.276 18.892 -0.616 RESID 11 (A): H 8.179 8.179 8.541 -0.362 RESID 12 (D): HA 4.379 4.379 4.598 -0.219 RESID 12 (D): CA 52.855 52.855 55.288 -2.433 RESID 12 (D): CB 37.491 37.491 40.506 -3.015 RESID 12 (D): H 8.150 8.150 8.612 -0.462 RESID 13 (E): HA 4.906 4.906 4.433 0.473 RESID 13 (E): CA 54.279 54.279 56.221 -1.942 RESID 13 (E): CB 33.587 33.587 30.939 2.648 RESID 13 (E): H 7.644 7.644 8.084 -0.440 RESID 14 (C): HA 4.836 4.836 5.063 -0.227 RESID 14 (C): CA 52.564 52.564 57.642 -5.078 RESID 14 (C): CB 42.391 42.391 29.104 13.287 RESID 14 (C): H 8.562 8.562 8.540 0.022 RESID 15 (C): HA 4.790 4.790 5.325 -0.535 RESID 15 (C): CA 55.772 55.772 57.867 -2.095 RESID 15 (C): CB 39.212 39.212 29.429 9.783 RESID 15 (C): H 9.017 9.017 8.333 0.684 RESID 16 (V): HA 4.475 4.475 4.531 -0.056 RESID 16 (V): CA 60.302 60.302 61.283 -0.981 RESID 16 (V): CB 35.546 35.546 35.558 -0.012 RESID 16 (V): H 8.676 8.676 8.659 0.017 RESID 17 (D): HA 4.957 4.957 5.067 -0.110 RESID 17 (D): CA 53.339 53.339 53.106 0.233 RESID 17 (D): CB 38.756 38.756 42.528 -3.772 RESID 17 (D): H 8.606 8.606 8.568 0.038 RESID 18 (T): HA 4.370 4.370 4.740 -0.370 RESID 18 (T): CA 61.552 61.552 60.146 1.406 RESID 18 (T): CB 70.647 70.647 70.712 -0.065 RESID 18 (T): H 8.762 8.762 8.854 -0.092 RESID 19 (V): HA 4.361 4.361 4.062 0.299 RESID 19 (V): CA 61.921 61.921 62.826 -0.905 RESID 19 (V): CB 33.067 33.067 33.268 -0.201 RESID 19 (V): H 8.147 8.147 8.318 -0.171 RESID 20 (F): HA 4.732 4.732 4.905 -0.173 RESID 20 (F): CA 56.978 56.978 58.278 -1.300 RESID 20 (F): CB 40.819 40.819 38.863 1.956 RESID 20 (F): H 8.802 8.802 8.313 0.489 RESID 21 (E): HA 4.016 4.016 4.534 -0.518 RESID 21 (E): CA 55.899 55.899 55.281 0.618 RESID 21 (E): CB 27.990 27.990 31.558 -3.568 RESID 21 (E): H 8.366 8.366 7.441 0.925 RESID 22 (G): CA 46.383 46.383 45.051 1.332 RESID 22 (G): H 8.456 8.456 8.428 0.028 RESID 23 (D): HA 4.603 4.603 4.540 0.063 RESID 23 (D): CA 52.907 52.907 55.534 -2.627 RESID 23 (D): CB 38.630 38.630 41.184 -2.554 RESID 23 (D): H 8.244 8.244 8.066 0.178 RESID 24 (M): HA 4.571 4.571 4.496 0.075 RESID 24 (M): CA 55.181 55.181 55.342 -0.161 RESID 24 (M): CB 31.917 31.917 35.295 -3.378 RESID 24 (M): H 7.990 7.990 7.448 0.542 RESID 25 (V): HA 4.501 4.501 4.155 0.346 RESID 25 (V): CA 61.914 61.914 60.879 1.036 RESID 25 (V): CB 33.464 33.464 34.120 -0.656 RESID 25 (V): H 8.361 8.361 8.124 0.237 RESID 26 (T): HA 4.490 4.490 4.702 -0.212 RESID 26 (T): CA 60.630 60.630 61.645 -1.016 RESID 26 (T): CB 70.718 70.718 70.600 0.118 RESID 26 (T): H 8.547 8.547 8.267 0.280 RESID 27 (R): HA 5.107 5.107 4.830 0.277 RESID 27 (R): CA 55.546 55.546 55.044 0.502 RESID 27 (R): CB 32.316 32.316 34.516 -2.200 RESID 27 (R): H 8.225 8.225 8.622 -0.397 RESID 28 (S): HA 4.889 4.889 4.807 0.082 RESID 28 (S): CA 57.534 57.534 57.315 0.220 RESID 28 (S): CB 66.541 66.541 66.516 0.025 RESID 28 (S): H 8.680 8.680 8.680 0.000 RESID 29 (C): HA 5.114 5.114 4.990 0.124 RESID 29 (C): CA 54.668 54.668 58.550 -3.881 RESID 29 (C): CB 39.889 39.889 29.538 10.351 RESID 29 (C): H 8.181 8.181 8.787 -0.606 RESID 30 (E): HA 4.691 4.691 4.442 0.249 RESID 30 (E): CA 54.092 54.092 55.502 -1.410 RESID 30 (E): CB 31.967 31.967 31.292 0.675 RESID 30 (E): H 9.198 9.198 8.600 0.598 RESID 31 (K): HA 4.409 4.409 4.464 -0.055 RESID 31 (K): CA 57.022 57.022 54.964 2.058 RESID 31 (K): CB 32.905 32.905 34.658 -1.753 RESID 31 (K): H 8.735 8.735 8.376 0.359 RESID 32 (T): HA 4.358 4.358 4.110 0.248 RESID 32 (T): CA 61.434 61.434 62.944 -1.510 RESID 32 (T): CB 69.840 69.840 68.690 1.150 RESID 32 (T): H 8.279 8.279 8.232 0.047 RESID 33 (T): HA 4.338 4.338 4.453 -0.115 RESID 33 (T): CA 61.694 61.694 61.873 -0.179 RESID 33 (T): CB 69.959 69.959 69.699 0.260 RESID 33 (T): H 8.149 8.149 7.959 0.190 RESID 34 (G): CA 45.205 45.205 46.105 -0.900 RESID 34 (G): H 8.243 8.243 8.573 -0.330 RESID 35 (N): HA 4.549 4.549 4.963 -0.414 RESID 35 (N): CA 53.289 53.289 52.268 1.021 RESID 35 (N): CB 38.557 38.557 40.931 -2.373 RESID 35 (N): H 8.240 8.240 8.172 0.068 RESID 36 (F): HA 4.581 4.581 4.752 -0.171 RESID 36 (F): CA 57.806 57.806 58.539 -0.734 RESID 36 (F): CB 39.259 39.259 40.250 -0.991 RESID 36 (F): H 8.068 8.068 8.760 -0.692 RESID 37 (T): HA 4.110 4.110 4.632 -0.522 RESID 37 (T): CA 62.448 62.448 60.679 1.769 RESID 37 (T): CB 69.437 69.437 70.855 -1.418 RESID 37 (T): H 8.046 8.046 8.399 -0.353 RESID 38 (E): HA 4.351 4.351 4.618 -0.267 RESID 38 (E): CA 54.983 54.983 55.227 -0.244 RESID 38 (E): CB 32.685 32.685 32.890 -0.205 RESID 38 (E): H 7.775 7.775 8.432 -0.657 RESID 39 (C): HA 4.799 4.799 4.636 0.163 RESID 39 (C): CA 53.291 53.291 55.818 -2.527 RESID 39 (C): CB 38.357 38.357 26.296 12.061 RESID 39 (C): H 8.545 8.545 8.422 0.123 RESID 40 (P): HA 4.351 4.351 4.511 -0.160 RESID 40 (P): CA 63.300 63.300 62.995 0.305 RESID 40 (P): CB 32.052 32.052 32.549 -0.497 RESID 41 (G): CA 45.145 45.145 45.792 -0.647 RESID 41 (G): H 8.401 8.401 8.489 -0.088 RESID 42 (L): HA 4.353 4.353 4.563 -0.210 RESID 42 (L): CA 54.989 54.989 54.045 0.944 RESID 42 (L): CB 42.701 42.701 43.585 -0.884 RESID 42 (L): H 8.090 8.090 7.498 0.592 RESID 43 (T): HA 4.505 4.505 4.594 -0.089 RESID 43 (T): CA 59.856 59.856 59.691 0.165 RESID 43 (T): CB 69.670 69.670 69.149 0.521 RESID 43 (T): H 8.103 8.103 8.351 -0.248 RESID 44 (P): HA 4.354 4.354 4.502 -0.148 RESID 44 (P): CA 63.143 63.143 63.297 -0.154 RESID 44 (P): CB 32.082 32.082 31.917 0.165 RESID 45 (I): HA 4.042 4.042 3.947 0.095 RESID 45 (I): CA 61.070 61.070 61.147 -0.076 RESID 45 (I): CB 38.895 38.895 37.976 0.919 RESID 45 (I): H 8.129 8.129 7.513 0.616 N HA C CA CB H RESID 3 (C): ----- 0.295 ----- ----- ----- -0.689 RESID 4 (S): ----- 0.250 ----- -1.496 1.299 0.179 RESID 5 (E): ----- 0.030 ----- -0.633 0.080 0.328 RESID 6 (N): ----- -0.280 ----- 1.328 -0.723 0.330 RESID 7 (G): ----- ----- ----- 2.079 ----- 0.603 RESID 8 (D): ----- 0.201 ----- ----- -0.203 -0.777 RESID 9 (C): ----- 0.587 ----- ----- 12.899 -0.354 RESID 10 (A): ----- -0.103 ----- 0.234 -0.795 0.636 RESID 11 (A): ----- -0.091 ----- -0.581 -0.616 -0.362 RESID 12 (D): ----- -0.219 ----- -2.433 -3.015 -0.462 RESID 13 (E): ----- 0.473 ----- -1.942 2.648 -0.440 RESID 14 (C): ----- -0.227 ----- -5.078 13.287 0.022 RESID 15 (C): ----- -0.535 ----- -2.095 9.783 0.684 RESID 16 (V): ----- -0.056 ----- -0.981 -0.012 0.017 RESID 17 (D): ----- -0.110 ----- 0.233 -3.772 0.038 RESID 18 (T): ----- -0.370 ----- 1.406 -0.065 -0.092 RESID 19 (V): ----- 0.299 ----- -0.905 -0.201 -0.171 RESID 20 (F): ----- -0.173 ----- -1.300 1.956 0.489 RESID 21 (E): ----- -0.518 ----- 0.618 -3.568 0.925 RESID 22 (G): ----- ----- ----- 1.332 ----- 0.028 RESID 23 (D): ----- 0.063 ----- -2.627 -2.554 0.178 RESID 24 (M): ----- 0.075 ----- -0.161 -3.378 0.542 RESID 25 (V): ----- 0.346 ----- 1.036 -0.656 0.237 RESID 26 (T): ----- -0.212 ----- -1.016 0.118 0.280 RESID 27 (R): ----- 0.277 ----- 0.502 -2.200 -0.397 RESID 28 (S): ----- 0.082 ----- 0.220 0.025 0.000 RESID 29 (C): ----- 0.124 ----- -3.881 10.351 -0.606 RESID 30 (E): ----- 0.249 ----- -1.410 0.675 0.598 RESID 31 (K): ----- -0.055 ----- 2.058 -1.753 0.359 RESID 32 (T): ----- 0.248 ----- -1.510 1.150 0.047 RESID 33 (T): ----- -0.115 ----- -0.179 0.260 0.190 RESID 34 (G): ----- ----- ----- -0.900 ----- -0.330 RESID 35 (N): ----- -0.414 ----- 1.021 -2.373 0.068 RESID 36 (F): ----- -0.171 ----- -0.734 -0.991 -0.692 RESID 37 (T): ----- -0.522 ----- 1.769 -1.418 -0.353 RESID 38 (E): ----- -0.267 ----- -0.244 -0.205 -0.657 RESID 39 (C): ----- 0.163 ----- -2.527 12.061 0.123 RESID 40 (P): ----- -0.160 ----- 0.305 -0.497 ----- RESID 41 (G): ----- ----- ----- -0.647 ----- -0.088 RESID 42 (L): ----- -0.210 ----- 0.944 -0.884 0.592 RESID 43 (T): ----- -0.089 ----- 0.165 0.521 -0.248 RESID 44 (P): ----- -0.148 ----- -0.154 0.165 ----- RESID 45 (I): ----- 0.095 ----- -0.076 0.919 0.616 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 48 Average Difference: 0.034 +/- 0.279 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: 1.608 ppm Count: 41 Average Difference: 0.403 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 4.482 ppm Count: 39 Average Difference: -0.938 +/- 4.440 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 42 Average Difference: -0.035 +/- 0.436 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.577 4.577 4.490 0.087 RESID 2 (L): CA 55.390 55.390 54.577 0.813 RESID 2 (L): CB 42.546 42.546 42.686 -0.140 RESID 2 (L): H 8.436 8.436 7.838 0.598 RESID 3 (C): HA 4.791 4.791 4.514 0.277 RESID 3 (C): H 7.923 7.923 8.510 -0.587 RESID 4 (S): HA 4.474 4.474 4.228 0.246 RESID 4 (S): CA 58.958 58.958 60.592 -1.634 RESID 4 (S): CB 64.696 64.696 63.351 1.345 RESID 4 (S): H 8.911 8.911 8.734 0.177 RESID 5 (E): HA 4.495 4.495 4.465 0.030 RESID 5 (E): CA 54.435 54.435 55.091 -0.656 RESID 5 (E): CB 30.458 30.458 30.298 0.160 RESID 5 (E): H 8.046 8.046 7.719 0.327 RESID 6 (N): HA 4.270 4.270 4.545 -0.275 RESID 6 (N): CA 56.623 56.623 55.147 1.476 RESID 6 (N): CB 38.041 38.041 38.813 -0.772 RESID 6 (N): H 8.956 8.956 8.607 0.349 RESID 7 (G): CA 46.005 46.005 43.936 2.069 RESID 7 (G): H 8.465 8.465 7.774 0.691 RESID 8 (D): HA 4.620 4.620 4.455 0.165 RESID 8 (D): CB 41.111 41.111 41.214 -0.103 RESID 8 (D): H 7.611 7.611 8.403 -0.792 RESID 9 (C): HA 4.904 4.904 4.308 0.596 RESID 9 (C): CB 39.884 39.884 27.151 12.733 RESID 9 (C): H 7.872 7.872 8.285 -0.413 RESID 10 (A): HA 4.249 4.249 4.401 -0.151 RESID 10 (A): CA 51.715 51.715 51.494 0.221 RESID 10 (A): CB 19.509 19.509 20.678 -1.169 RESID 10 (A): H 7.784 7.784 7.431 0.353 RESID 11 (A): HA 4.001 4.001 4.020 -0.019 RESID 11 (A): CA 54.117 54.117 54.798 -0.681 RESID 11 (A): CB 18.276 18.276 18.611 -0.335 RESID 11 (A): H 8.179 8.179 8.628 -0.449 RESID 12 (D): HA 4.379 4.379 4.630 -0.252 RESID 12 (D): CA 52.855 52.855 54.932 -2.077 RESID 12 (D): CB 37.491 37.491 40.813 -3.322 RESID 12 (D): H 8.150 8.150 8.792 -0.642 RESID 13 (E): HA 4.906 4.906 4.387 0.519 RESID 13 (E): CA 54.279 54.279 56.273 -1.994 RESID 13 (E): CB 33.587 33.587 31.070 2.517 RESID 13 (E): H 7.644 7.644 8.004 -0.360 RESID 14 (C): HA 4.836 4.836 4.998 -0.162 RESID 14 (C): CA 52.564 52.564 57.800 -5.236 RESID 14 (C): CB 42.391 42.391 28.618 13.773 RESID 14 (C): H 8.562 8.562 8.513 0.049 RESID 15 (C): HA 4.790 4.790 5.320 -0.530 RESID 15 (C): CA 55.772 55.772 57.779 -2.007 RESID 15 (C): CB 39.212 39.212 28.978 10.234 RESID 15 (C): H 9.017 9.017 8.389 0.628 RESID 16 (V): HA 4.475 4.475 4.453 0.022 RESID 16 (V): CA 60.302 60.302 61.514 -1.212 RESID 16 (V): CB 35.546 35.546 36.650 -1.103 RESID 16 (V): H 8.676 8.676 8.962 -0.286 RESID 17 (D): HA 4.957 4.957 4.947 0.010 RESID 17 (D): CA 53.339 53.339 53.551 -0.212 RESID 17 (D): CB 38.756 38.756 42.592 -3.836 RESID 17 (D): H 8.606 8.606 8.562 0.044 RESID 18 (T): HA 4.370 4.370 4.746 -0.376 RESID 18 (T): CA 61.552 61.552 60.255 1.297 RESID 18 (T): CB 70.647 70.647 70.613 0.034 RESID 18 (T): H 8.762 8.762 8.881 -0.119 RESID 19 (V): HA 4.361 4.361 4.127 0.234 RESID 19 (V): CA 61.921 61.921 62.424 -0.503 RESID 19 (V): CB 33.067 33.067 32.544 0.523 RESID 19 (V): H 8.147 8.147 8.424 -0.277 RESID 20 (F): HA 4.732 4.732 4.845 -0.113 RESID 20 (F): CA 56.978 56.978 58.029 -1.051 RESID 20 (F): CB 40.819 40.819 38.642 2.177 RESID 20 (F): H 8.802 8.802 8.165 0.637 RESID 21 (E): HA 4.016 4.016 4.432 -0.416 RESID 21 (E): CA 55.899 55.899 55.492 0.407 RESID 21 (E): CB 27.990 27.990 31.367 -3.377 RESID 21 (E): H 8.366 8.366 7.446 0.920 RESID 22 (G): CA 46.383 46.383 44.975 1.408 RESID 22 (G): H 8.456 8.456 8.439 0.017 RESID 23 (D): HA 4.603 4.603 4.533 0.070 RESID 23 (D): CA 52.907 52.907 55.496 -2.589 RESID 23 (D): CB 38.630 38.630 41.116 -2.486 RESID 23 (D): H 8.244 8.244 8.017 0.227 RESID 24 (M): HA 4.571 4.571 4.443 0.128 RESID 24 (M): CA 55.181 55.181 54.388 0.793 RESID 24 (M): CB 31.917 31.917 35.303 -3.386 RESID 24 (M): H 7.990 7.990 7.299 0.691 RESID 25 (V): HA 4.501 4.501 4.244 0.257 RESID 25 (V): CA 61.914 61.914 61.000 0.914 RESID 25 (V): CB 33.464 33.464 34.466 -1.002 RESID 25 (V): H 8.361 8.361 8.297 0.064 RESID 26 (T): HA 4.490 4.490 4.817 -0.327 RESID 26 (T): CA 60.630 60.630 61.173 -0.543 RESID 26 (T): CB 70.718 70.718 70.477 0.241 RESID 26 (T): H 8.547 8.547 8.329 0.218 RESID 27 (R): HA 5.107 5.107 5.023 0.084 RESID 27 (R): CA 55.546 55.546 54.768 0.778 RESID 27 (R): CB 32.316 32.316 33.576 -1.260 RESID 27 (R): H 8.225 8.225 8.585 -0.360 RESID 28 (S): HA 4.889 4.889 4.899 -0.010 RESID 28 (S): CA 57.534 57.534 57.944 -0.410 RESID 28 (S): CB 66.541 66.541 66.853 -0.312 RESID 28 (S): H 8.680 8.680 8.949 -0.269 RESID 29 (C): HA 5.114 5.114 5.048 0.066 RESID 29 (C): CA 54.668 54.668 58.586 -3.918 RESID 29 (C): CB 39.889 39.889 29.463 10.426 RESID 29 (C): H 8.181 8.181 8.709 -0.528 RESID 30 (E): HA 4.691 4.691 4.487 0.204 RESID 30 (E): CA 54.092 54.092 55.380 -1.288 RESID 30 (E): CB 31.967 31.967 31.371 0.596 RESID 30 (E): H 9.198 9.198 8.593 0.605 RESID 31 (K): HA 4.409 4.409 4.799 -0.390 RESID 31 (K): CA 57.022 57.022 54.725 2.297 RESID 31 (K): CB 32.905 32.905 35.064 -2.159 RESID 31 (K): H 8.735 8.735 8.364 0.371 RESID 32 (T): HA 4.358 4.358 4.167 0.191 RESID 32 (T): CA 61.434 61.434 62.887 -1.453 RESID 32 (T): CB 69.840 69.840 68.732 1.108 RESID 32 (T): H 8.279 8.279 8.348 -0.069 RESID 33 (T): HA 4.338 4.338 4.511 -0.173 RESID 33 (T): CA 61.694 61.694 61.757 -0.063 RESID 33 (T): CB 69.959 69.959 69.836 0.123 RESID 33 (T): H 8.149 8.149 7.967 0.182 RESID 34 (G): CA 45.205 45.205 45.978 -0.773 RESID 34 (G): H 8.243 8.243 8.574 -0.331 RESID 35 (N): HA 4.549 4.549 4.953 -0.404 RESID 35 (N): CA 53.289 53.289 52.300 0.989 RESID 35 (N): CB 38.557 38.557 40.974 -2.417 RESID 35 (N): H 8.240 8.240 8.086 0.154 RESID 36 (F): HA 4.581 4.581 4.689 -0.108 RESID 36 (F): CA 57.806 57.806 58.637 -0.831 RESID 36 (F): CB 39.259 39.259 40.164 -0.905 RESID 36 (F): H 8.068 8.068 8.735 -0.667 RESID 37 (T): HA 4.110 4.110 4.631 -0.521 RESID 37 (T): CA 62.448 62.448 60.715 1.733 RESID 37 (T): CB 69.437 69.437 70.736 -1.299 RESID 37 (T): H 8.046 8.046 8.439 -0.393 RESID 38 (E): HA 4.351 4.351 4.621 -0.270 RESID 38 (E): CA 54.983 54.983 55.225 -0.242 RESID 38 (E): CB 32.685 32.685 32.704 -0.019 RESID 38 (E): H 7.775 7.775 8.423 -0.648 RESID 39 (C): HA 4.799 4.799 4.635 0.164 RESID 39 (C): CA 53.291 53.291 55.822 -2.531 RESID 39 (C): CB 38.357 38.357 26.304 12.053 RESID 39 (C): H 8.545 8.545 8.415 0.130 RESID 40 (P): HA 4.351 4.351 4.511 -0.160 RESID 40 (P): CA 63.300 63.300 62.988 0.312 RESID 40 (P): CB 32.052 32.052 32.565 -0.513 RESID 41 (G): CA 45.145 45.145 45.751 -0.606 RESID 41 (G): H 8.401 8.401 8.462 -0.061 RESID 42 (L): HA 4.353 4.353 4.550 -0.197 RESID 42 (L): CA 54.989 54.989 53.877 1.113 RESID 42 (L): CB 42.701 42.701 43.535 -0.834 RESID 42 (L): H 8.090 8.090 7.478 0.612 RESID 43 (T): HA 4.505 4.505 4.530 -0.025 RESID 43 (T): CA 59.856 59.856 60.020 -0.164 RESID 43 (T): CB 69.670 69.670 69.136 0.534 RESID 43 (T): H 8.103 8.103 8.269 -0.166 RESID 44 (P): HA 4.354 4.354 4.488 -0.134 RESID 44 (P): CA 63.143 63.143 63.338 -0.195 RESID 44 (P): CB 32.082 32.082 31.936 0.146 RESID 45 (I): HA 4.042 4.042 3.993 0.049 RESID 45 (I): CA 61.070 61.070 61.178 -0.109 RESID 45 (I): CB 38.895 38.895 37.971 0.924 RESID 45 (I): H 8.129 8.129 7.611 0.518 N HA C CA CB H RESID 3 (C): ----- 0.277 ----- ----- ----- -0.587 RESID 4 (S): ----- 0.246 ----- -1.634 1.345 0.177 RESID 5 (E): ----- 0.030 ----- -0.656 0.160 0.327 RESID 6 (N): ----- -0.275 ----- 1.476 -0.772 0.349 RESID 7 (G): ----- ----- ----- 2.069 ----- 0.691 RESID 8 (D): ----- 0.165 ----- ----- -0.103 -0.792 RESID 9 (C): ----- 0.596 ----- ----- 12.733 -0.413 RESID 10 (A): ----- -0.151 ----- 0.221 -1.169 0.353 RESID 11 (A): ----- -0.019 ----- -0.681 -0.335 -0.449 RESID 12 (D): ----- -0.252 ----- -2.077 -3.322 -0.642 RESID 13 (E): ----- 0.519 ----- -1.994 2.517 -0.360 RESID 14 (C): ----- -0.162 ----- -5.236 13.773 0.049 RESID 15 (C): ----- -0.530 ----- -2.007 10.234 0.628 RESID 16 (V): ----- 0.022 ----- -1.212 -1.103 -0.286 RESID 17 (D): ----- 0.010 ----- -0.212 -3.836 0.044 RESID 18 (T): ----- -0.376 ----- 1.297 0.034 -0.119 RESID 19 (V): ----- 0.234 ----- -0.503 0.523 -0.277 RESID 20 (F): ----- -0.113 ----- -1.051 2.177 0.637 RESID 21 (E): ----- -0.416 ----- 0.407 -3.377 0.920 RESID 22 (G): ----- ----- ----- 1.408 ----- 0.017 RESID 23 (D): ----- 0.070 ----- -2.589 -2.486 0.227 RESID 24 (M): ----- 0.128 ----- 0.793 -3.386 0.691 RESID 25 (V): ----- 0.257 ----- 0.914 -1.002 0.064 RESID 26 (T): ----- -0.327 ----- -0.543 0.241 0.218 RESID 27 (R): ----- 0.084 ----- 0.778 -1.260 -0.360 RESID 28 (S): ----- -0.010 ----- -0.410 -0.312 -0.269 RESID 29 (C): ----- 0.066 ----- -3.918 10.426 -0.528 RESID 30 (E): ----- 0.204 ----- -1.288 0.596 0.605 RESID 31 (K): ----- -0.390 ----- 2.297 -2.159 0.371 RESID 32 (T): ----- 0.191 ----- -1.453 1.108 -0.069 RESID 33 (T): ----- -0.173 ----- -0.063 0.123 0.182 RESID 34 (G): ----- ----- ----- -0.773 ----- -0.331 RESID 35 (N): ----- -0.404 ----- 0.989 -2.417 0.154 RESID 36 (F): ----- -0.108 ----- -0.831 -0.905 -0.667 RESID 37 (T): ----- -0.521 ----- 1.733 -1.299 -0.393 RESID 38 (E): ----- -0.270 ----- -0.242 -0.019 -0.648 RESID 39 (C): ----- 0.164 ----- -2.531 12.053 0.130 RESID 40 (P): ----- -0.160 ----- 0.312 -0.513 ----- RESID 41 (G): ----- ----- ----- -0.606 ----- -0.061 RESID 42 (L): ----- -0.197 ----- 1.113 -0.834 0.612 RESID 43 (T): ----- -0.025 ----- -0.164 0.534 -0.166 RESID 44 (P): ----- -0.134 ----- -0.195 0.146 ----- RESID 45 (I): ----- 0.049 ----- -0.109 0.924 0.518 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 48 Average Difference: 0.036 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.595 ppm Count: 41 Average Difference: 0.399 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 4.533 ppm Count: 39 Average Difference: -0.997 +/- 4.480 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 42 Average Difference: -0.027 +/- 0.451 ppm