For BMRB entry 25598: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.570 0.032 RESID 2 (P): CA 59.988 59.988 62.706 -2.718 RESID 2 (P): CB 30.240 30.240 33.456 -3.216 RESID 3 (G): CA 39.407 39.407 44.051 -4.644 RESID 3 (G): H 7.939 7.939 8.221 -0.282 RESID 4 (E): HA 3.715 3.715 4.119 -0.404 RESID 4 (E): CA 54.643 54.643 57.008 -2.365 RESID 4 (E): CB 25.585 25.585 29.545 -3.960 RESID 4 (E): H 8.370 8.370 8.402 -0.032 RESID 5 (G): CA 42.814 42.814 44.980 -2.167 RESID 5 (G): H 9.299 9.299 8.393 0.906 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.023 -2.358 RESID 6 (E): CB 28.052 28.052 33.328 -5.276 RESID 6 (E): H 7.885 7.885 7.696 0.189 RESID 7 (E): HA 4.874 4.874 4.964 -0.090 RESID 7 (E): CA 53.661 53.661 56.053 -2.392 RESID 7 (E): CB 26.477 26.477 30.395 -3.918 RESID 7 (E): H 8.444 8.444 8.550 -0.106 RESID 8 (C): HA 5.181 5.181 4.955 0.226 RESID 8 (C): CA 50.716 50.716 55.598 -4.882 RESID 8 (C): CB 48.652 48.652 30.788 17.864 RESID 8 (C): H 8.627 8.627 8.859 -0.232 RESID 9 (D): HA 5.258 5.258 4.933 0.325 RESID 9 (D): CA 49.407 49.407 52.769 -3.362 RESID 9 (D): CB 37.877 37.877 44.809 -6.932 RESID 9 (D): H 7.775 7.775 8.743 -0.968 RESID 10 (V): HA 3.610 3.610 4.278 -0.668 RESID 10 (V): CA 63.207 63.207 62.538 0.668 RESID 10 (V): CB 29.274 29.274 31.887 -2.613 RESID 10 (V): H 8.711 8.711 7.771 0.940 RESID 11 (E): HA 4.237 4.237 4.312 -0.075 RESID 11 (E): CA 54.217 54.217 58.289 -4.072 RESID 11 (E): CB 26.488 26.488 31.066 -4.578 RESID 11 (E): H 7.332 7.332 8.033 -0.701 RESID 12 (F): HA 4.798 4.798 4.769 0.029 RESID 12 (F): CA 55.836 55.836 57.598 -1.762 RESID 12 (F): CB 39.352 39.352 39.450 -0.098 RESID 12 (F): H 6.986 6.986 7.413 -0.427 RESID 13 (N): HA 5.254 5.254 5.192 0.062 RESID 13 (N): CA 48.886 48.886 49.880 -0.994 RESID 13 (N): CB 36.090 36.090 38.912 -2.822 RESID 13 (N): H 8.577 8.577 7.907 0.670 RESID 14 (P): HA 4.144 4.144 4.766 -0.622 RESID 14 (P): CA 60.036 60.036 62.389 -2.353 RESID 14 (P): CB 29.402 29.402 32.989 -3.587 RESID 15 (C): HA 4.414 4.414 4.445 -0.031 RESID 15 (C): CA 53.245 53.245 59.529 -6.284 RESID 15 (C): CB 40.022 40.022 26.508 13.514 RESID 15 (C): H 7.281 7.281 8.310 -1.029 RESID 16 (C): HA 4.818 4.818 4.627 0.191 RESID 16 (C): CA 49.737 49.737 60.594 -10.857 RESID 16 (C): CB 35.241 35.241 25.625 9.616 RESID 16 (C): H 8.779 8.779 8.759 0.020 RESID 17 (P): HA 4.929 4.929 4.711 0.218 RESID 17 (P): CA 58.845 58.845 61.539 -2.695 RESID 17 (P): CB 28.075 28.075 30.760 -2.685 RESID 18 (P): HA 4.802 4.802 4.452 0.350 RESID 18 (P): CA 61.052 61.052 63.415 -2.363 RESID 18 (P): CB 28.734 28.734 29.508 -0.774 RESID 19 (L): HA 4.372 4.372 4.988 -0.616 RESID 19 (L): CA 53.837 53.837 52.927 0.910 RESID 19 (L): CB 39.006 39.006 46.061 -7.055 RESID 19 (L): H 8.755 8.755 8.106 0.649 RESID 20 (T): HA 4.512 4.512 4.619 -0.107 RESID 20 (T): CA 58.332 58.332 60.444 -2.112 RESID 20 (T): CB 68.291 68.291 71.383 -3.092 RESID 20 (T): H 8.861 8.861 8.683 0.178 RESID 21 (C): HA 4.712 4.712 5.179 -0.467 RESID 21 (C): CA 52.354 52.354 57.888 -5.534 RESID 21 (C): CB 37.262 37.262 26.441 10.821 RESID 21 (C): H 7.977 7.977 8.974 -0.997 RESID 22 (I): HA 4.666 4.666 4.690 -0.024 RESID 22 (I): CA 54.711 54.711 58.785 -4.074 RESID 22 (I): CB 38.249 38.249 40.749 -2.500 RESID 22 (I): H 8.810 8.810 9.254 -0.444 RESID 23 (P): HA 4.613 4.613 4.417 0.196 RESID 23 (P): CA 61.797 61.797 63.716 -1.919 RESID 23 (P): CB 31.468 31.468 32.351 -0.883 RESID 24 (G): CA 44.548 44.548 45.111 -0.563 RESID 24 (G): H 7.893 7.893 7.959 -0.066 RESID 25 (D): HA 5.109 5.109 4.831 0.278 RESID 25 (D): CA 48.178 48.178 52.620 -4.442 RESID 25 (D): CB 35.945 35.945 41.438 -5.493 RESID 25 (D): H 7.766 7.766 7.735 0.031 RESID 26 (P): HA 4.292 4.292 4.411 -0.119 RESID 26 (P): CA 60.921 60.921 63.387 -2.466 RESID 26 (P): CB 31.683 31.683 32.308 -0.625 RESID 27 (Y): HA 5.461 5.461 5.020 0.441 RESID 27 (Y): CA 54.906 54.906 57.233 -2.327 RESID 27 (Y): CB 37.815 37.815 41.149 -3.334 RESID 27 (Y): H 7.461 7.461 7.739 -0.278 RESID 28 (G): CA 44.197 44.197 44.851 -0.654 RESID 28 (G): H 8.322 8.322 9.149 -0.827 RESID 29 (I): HA 4.764 4.764 5.116 -0.352 RESID 29 (I): CA 56.225 56.225 57.226 -1.001 RESID 29 (I): CB 38.513 38.513 41.427 -2.914 RESID 29 (I): H 8.680 8.680 8.381 0.299 RESID 30 (C): HA 5.216 5.216 5.032 0.184 RESID 30 (C): CA 52.790 52.790 58.672 -5.883 RESID 30 (C): CB 39.006 39.006 25.436 13.569 RESID 30 (C): H 8.129 8.129 8.301 -0.172 RESID 31 (Y): HA 4.970 4.970 4.692 0.278 RESID 31 (Y): CA 54.809 54.809 56.727 -1.918 RESID 31 (Y): CB 40.611 40.611 41.378 -0.767 RESID 31 (Y): H 9.355 9.355 9.251 0.104 RESID 32 (I): HA 4.413 4.413 4.349 0.064 RESID 32 (I): CA 58.102 58.102 60.087 -1.985 RESID 32 (I): CB 36.849 36.849 38.805 -1.956 RESID 32 (I): H 8.084 8.084 8.520 -0.436 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.644 ----- -0.282 RESID 4 (E): ----- -0.404 ----- -2.365 -3.960 -0.032 RESID 5 (G): ----- ----- ----- -2.167 ----- 0.906 RESID 6 (E): ----- 0.128 ----- -2.358 -5.276 0.189 RESID 7 (E): ----- -0.090 ----- -2.392 -3.918 -0.106 RESID 8 (C): ----- 0.226 ----- -4.882 17.864 -0.232 RESID 9 (D): ----- 0.325 ----- -3.362 -6.932 -0.968 RESID 10 (V): ----- -0.668 ----- 0.668 -2.613 0.940 RESID 11 (E): ----- -0.075 ----- -4.072 -4.578 -0.701 RESID 12 (F): ----- 0.029 ----- -1.762 -0.098 -0.427 RESID 13 (N): ----- 0.062 ----- -0.994 -2.822 0.670 RESID 14 (P): ----- -0.622 ----- -2.353 -3.587 ----- RESID 15 (C): ----- -0.031 ----- -6.284 13.514 -1.029 RESID 16 (C): ----- 0.191 ----- -10.857 9.616 0.020 RESID 17 (P): ----- 0.218 ----- -2.695 -2.685 ----- RESID 18 (P): ----- 0.350 ----- -2.363 -0.774 ----- RESID 19 (L): ----- -0.616 ----- 0.910 -7.055 0.649 RESID 20 (T): ----- -0.107 ----- -2.112 -3.092 0.178 RESID 21 (C): ----- -0.467 ----- -5.534 10.821 -0.997 RESID 22 (I): ----- -0.024 ----- -4.074 -2.500 -0.444 RESID 23 (P): ----- 0.196 ----- -1.919 -0.883 ----- RESID 24 (G): ----- ----- ----- -0.563 ----- -0.066 RESID 25 (D): ----- 0.278 ----- -4.442 -5.493 0.031 RESID 26 (P): ----- -0.119 ----- -2.466 -0.625 ----- RESID 27 (Y): ----- 0.441 ----- -2.327 -3.334 -0.278 RESID 28 (G): ----- ----- ----- -0.654 ----- -0.827 RESID 29 (I): ----- -0.352 ----- -1.001 -2.914 0.299 RESID 30 (C): ----- 0.184 ----- -5.883 13.569 -0.172 RESID 31 (Y): ----- 0.278 ----- -1.918 -0.767 0.104 RESID 32 (I): ----- 0.064 ----- -1.985 -1.956 -0.436 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 35 Average Difference: 0.058 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.654 ppm Count: 31 Average Difference: 2.889 +/- 2.274 ppm DATA CS_STAT_INFO CB RMS: 6.639 ppm Count: 27 Average Difference: 0.137 +/- 6.764 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 25 Average Difference: 0.120 +/- 0.554 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.573 0.029 RESID 2 (P): CA 59.988 59.988 62.706 -2.718 RESID 2 (P): CB 30.240 30.240 33.459 -3.219 RESID 3 (G): CA 39.407 39.407 44.048 -4.641 RESID 3 (G): H 7.939 7.939 8.220 -0.281 RESID 4 (E): HA 3.715 3.715 4.116 -0.401 RESID 4 (E): CA 54.643 54.643 57.019 -2.376 RESID 4 (E): CB 25.585 25.585 29.549 -3.964 RESID 4 (E): H 8.370 8.370 8.401 -0.031 RESID 5 (G): CA 42.814 42.814 44.984 -2.170 RESID 5 (G): H 9.299 9.299 8.393 0.906 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.017 -2.352 RESID 6 (E): CB 28.052 28.052 33.331 -5.279 RESID 6 (E): H 7.885 7.885 7.696 0.189 RESID 7 (E): HA 4.874 4.874 4.968 -0.094 RESID 7 (E): CA 53.661 53.661 56.030 -2.369 RESID 7 (E): CB 26.477 26.477 30.395 -3.918 RESID 7 (E): H 8.444 8.444 8.550 -0.106 RESID 8 (C): HA 5.181 5.181 4.955 0.226 RESID 8 (C): CA 50.716 50.716 55.621 -4.905 RESID 8 (C): CB 48.652 48.652 30.802 17.850 RESID 8 (C): H 8.627 8.627 8.786 -0.159 RESID 9 (D): HA 5.258 5.258 4.940 0.318 RESID 9 (D): CA 49.407 49.407 52.746 -3.339 RESID 9 (D): CB 37.877 37.877 44.815 -6.938 RESID 9 (D): H 7.775 7.775 8.742 -0.967 RESID 10 (V): HA 3.610 3.610 4.278 -0.668 RESID 10 (V): CA 63.207 63.207 62.545 0.662 RESID 10 (V): CB 29.274 29.274 31.888 -2.614 RESID 10 (V): H 8.711 8.711 7.767 0.944 RESID 11 (E): HA 4.237 4.237 4.311 -0.074 RESID 11 (E): CA 54.217 54.217 58.300 -4.083 RESID 11 (E): CB 26.488 26.488 31.055 -4.567 RESID 11 (E): H 7.332 7.332 8.036 -0.704 RESID 12 (F): HA 4.798 4.798 4.768 0.030 RESID 12 (F): CA 55.836 55.836 57.595 -1.759 RESID 12 (F): CB 39.352 39.352 39.446 -0.094 RESID 12 (F): H 6.986 6.986 7.416 -0.430 RESID 13 (N): HA 5.254 5.254 5.191 0.063 RESID 13 (N): CA 48.886 48.886 49.880 -0.994 RESID 13 (N): CB 36.090 36.090 38.914 -2.824 RESID 13 (N): H 8.577 8.577 7.906 0.671 RESID 14 (P): HA 4.144 4.144 4.770 -0.626 RESID 14 (P): CA 60.036 60.036 62.382 -2.346 RESID 14 (P): CB 29.402 29.402 32.996 -3.594 RESID 15 (C): HA 4.414 4.414 4.444 -0.030 RESID 15 (C): CA 53.245 53.245 59.534 -6.289 RESID 15 (C): CB 40.022 40.022 26.503 13.519 RESID 15 (C): H 7.281 7.281 8.311 -1.030 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.596 -10.860 RESID 16 (C): CB 35.241 35.241 25.625 9.616 RESID 16 (C): H 8.779 8.779 8.755 0.024 RESID 17 (P): HA 4.929 4.929 4.711 0.218 RESID 17 (P): CA 58.845 58.845 61.539 -2.695 RESID 17 (P): CB 28.075 28.075 30.762 -2.687 RESID 18 (P): HA 4.802 4.802 4.452 0.350 RESID 18 (P): CA 61.052 61.052 63.415 -2.363 RESID 18 (P): CB 28.734 28.734 29.508 -0.774 RESID 19 (L): HA 4.372 4.372 5.000 -0.628 RESID 19 (L): CA 53.837 53.837 52.988 0.849 RESID 19 (L): CB 39.006 39.006 46.037 -7.031 RESID 19 (L): H 8.755 8.755 8.165 0.590 RESID 20 (T): HA 4.512 4.512 4.591 -0.079 RESID 20 (T): CA 58.332 58.332 60.762 -2.430 RESID 20 (T): CB 68.291 68.291 71.591 -3.300 RESID 20 (T): H 8.861 8.861 8.732 0.129 RESID 21 (C): HA 4.712 4.712 5.142 -0.430 RESID 21 (C): CA 52.354 52.354 58.102 -5.748 RESID 21 (C): CB 37.262 37.262 26.584 10.678 RESID 21 (C): H 7.977 7.977 8.956 -0.979 RESID 22 (I): HA 4.666 4.666 4.689 -0.023 RESID 22 (I): CA 54.711 54.711 58.792 -4.081 RESID 22 (I): CB 38.249 38.249 40.755 -2.506 RESID 22 (I): H 8.810 8.810 9.241 -0.431 RESID 23 (P): HA 4.613 4.613 4.418 0.195 RESID 23 (P): CA 61.797 61.797 63.695 -1.898 RESID 23 (P): CB 31.468 31.468 32.355 -0.887 RESID 24 (G): CA 44.548 44.548 45.175 -0.627 RESID 24 (G): H 7.893 7.893 8.043 -0.150 RESID 25 (D): HA 5.109 5.109 4.846 0.263 RESID 25 (D): CA 48.178 48.178 52.663 -4.485 RESID 25 (D): CB 35.945 35.945 41.240 -5.295 RESID 25 (D): H 7.766 7.766 7.700 0.066 RESID 26 (P): HA 4.292 4.292 4.377 -0.085 RESID 26 (P): CA 60.921 60.921 63.016 -2.095 RESID 26 (P): CB 31.683 31.683 32.379 -0.696 RESID 27 (Y): HA 5.461 5.461 5.040 0.421 RESID 27 (Y): CA 54.906 54.906 57.208 -2.302 RESID 27 (Y): CB 37.815 37.815 41.171 -3.356 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.886 -0.689 RESID 28 (G): H 8.322 8.322 9.138 -0.816 RESID 29 (I): HA 4.764 4.764 5.115 -0.351 RESID 29 (I): CA 56.225 56.225 57.267 -1.042 RESID 29 (I): CB 38.513 38.513 41.493 -2.980 RESID 29 (I): H 8.680 8.680 8.360 0.320 RESID 30 (C): HA 5.216 5.216 5.039 0.177 RESID 30 (C): CA 52.790 52.790 58.674 -5.884 RESID 30 (C): CB 39.006 39.006 25.448 13.558 RESID 30 (C): H 8.129 8.129 8.307 -0.178 RESID 31 (Y): HA 4.970 4.970 4.693 0.277 RESID 31 (Y): CA 54.809 54.809 56.734 -1.925 RESID 31 (Y): CB 40.611 40.611 41.403 -0.792 RESID 31 (Y): H 9.355 9.355 9.256 0.099 RESID 32 (I): HA 4.413 4.413 4.326 0.087 RESID 32 (I): CA 58.102 58.102 60.293 -2.191 RESID 32 (I): CB 36.849 36.849 38.850 -2.001 RESID 32 (I): H 8.084 8.084 8.544 -0.460 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.641 ----- -0.281 RESID 4 (E): ----- -0.401 ----- -2.376 -3.964 -0.031 RESID 5 (G): ----- ----- ----- -2.170 ----- 0.906 RESID 6 (E): ----- 0.128 ----- -2.352 -5.279 0.189 RESID 7 (E): ----- -0.094 ----- -2.369 -3.918 -0.106 RESID 8 (C): ----- 0.226 ----- -4.905 17.850 -0.159 RESID 9 (D): ----- 0.318 ----- -3.339 -6.938 -0.967 RESID 10 (V): ----- -0.668 ----- 0.662 -2.614 0.944 RESID 11 (E): ----- -0.074 ----- -4.083 -4.567 -0.704 RESID 12 (F): ----- 0.030 ----- -1.759 -0.094 -0.430 RESID 13 (N): ----- 0.063 ----- -0.994 -2.824 0.671 RESID 14 (P): ----- -0.626 ----- -2.346 -3.594 ----- RESID 15 (C): ----- -0.030 ----- -6.289 13.519 -1.030 RESID 16 (C): ----- 0.192 ----- -10.860 9.616 0.024 RESID 17 (P): ----- 0.218 ----- -2.695 -2.687 ----- RESID 18 (P): ----- 0.350 ----- -2.363 -0.774 ----- RESID 19 (L): ----- -0.628 ----- 0.849 -7.031 0.590 RESID 20 (T): ----- -0.079 ----- -2.430 -3.300 0.129 RESID 21 (C): ----- -0.430 ----- -5.748 10.678 -0.979 RESID 22 (I): ----- -0.023 ----- -4.081 -2.506 -0.431 RESID 23 (P): ----- 0.195 ----- -1.898 -0.887 ----- RESID 24 (G): ----- ----- ----- -0.627 ----- -0.150 RESID 25 (D): ----- 0.263 ----- -4.485 -5.295 0.066 RESID 26 (P): ----- -0.085 ----- -2.095 -0.696 ----- RESID 27 (Y): ----- 0.421 ----- -2.302 -3.356 -0.277 RESID 28 (G): ----- ----- ----- -0.689 ----- -0.816 RESID 29 (I): ----- -0.351 ----- -1.042 -2.980 0.320 RESID 30 (C): ----- 0.177 ----- -5.884 13.558 -0.178 RESID 31 (Y): ----- 0.277 ----- -1.925 -0.792 0.099 RESID 32 (I): ----- 0.087 ----- -2.191 -2.001 -0.460 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 35 Average Difference: 0.055 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.670 ppm Count: 31 Average Difference: 2.908 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 6.628 ppm Count: 27 Average Difference: 0.152 +/- 6.753 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 25 Average Difference: 0.122 +/- 0.550 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.572 0.030 RESID 2 (P): CA 59.988 59.988 62.706 -2.718 RESID 2 (P): CB 30.240 30.240 33.460 -3.220 RESID 3 (G): CA 39.407 39.407 44.045 -4.638 RESID 3 (G): H 7.939 7.939 8.220 -0.281 RESID 4 (E): HA 3.715 3.715 4.116 -0.401 RESID 4 (E): CA 54.643 54.643 57.023 -2.380 RESID 4 (E): CB 25.585 25.585 29.546 -3.961 RESID 4 (E): H 8.370 8.370 8.402 -0.032 RESID 5 (G): CA 42.814 42.814 44.983 -2.169 RESID 5 (G): H 9.299 9.299 8.391 0.908 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.022 -2.357 RESID 6 (E): CB 28.052 28.052 33.329 -5.277 RESID 6 (E): H 7.885 7.885 7.694 0.191 RESID 7 (E): HA 4.874 4.874 4.969 -0.095 RESID 7 (E): CA 53.661 53.661 56.046 -2.385 RESID 7 (E): CB 26.477 26.477 30.408 -3.931 RESID 7 (E): H 8.444 8.444 8.549 -0.105 RESID 8 (C): HA 5.181 5.181 4.954 0.227 RESID 8 (C): CA 50.716 50.716 55.608 -4.892 RESID 8 (C): CB 48.652 48.652 30.790 17.862 RESID 8 (C): H 8.627 8.627 8.846 -0.219 RESID 9 (D): HA 5.258 5.258 4.937 0.321 RESID 9 (D): CA 49.407 49.407 52.765 -3.358 RESID 9 (D): CB 37.877 37.877 44.817 -6.940 RESID 9 (D): H 7.775 7.775 8.746 -0.971 RESID 10 (V): HA 3.610 3.610 4.278 -0.668 RESID 10 (V): CA 63.207 63.207 62.551 0.656 RESID 10 (V): CB 29.274 29.274 31.893 -2.619 RESID 10 (V): H 8.711 8.711 7.772 0.939 RESID 11 (E): HA 4.237 4.237 4.310 -0.073 RESID 11 (E): CA 54.217 54.217 58.312 -4.095 RESID 11 (E): CB 26.488 26.488 31.047 -4.559 RESID 11 (E): H 7.332 7.332 8.031 -0.699 RESID 12 (F): HA 4.798 4.798 4.769 0.029 RESID 12 (F): CA 55.836 55.836 57.598 -1.762 RESID 12 (F): CB 39.352 39.352 39.446 -0.094 RESID 12 (F): H 6.986 6.986 7.419 -0.433 RESID 13 (N): HA 5.254 5.254 5.191 0.063 RESID 13 (N): CA 48.886 48.886 49.884 -0.998 RESID 13 (N): CB 36.090 36.090 38.914 -2.824 RESID 13 (N): H 8.577 8.577 7.906 0.671 RESID 14 (P): HA 4.144 4.144 4.771 -0.627 RESID 14 (P): CA 60.036 60.036 62.386 -2.350 RESID 14 (P): CB 29.402 29.402 32.991 -3.589 RESID 15 (C): HA 4.414 4.414 4.445 -0.031 RESID 15 (C): CA 53.245 53.245 59.529 -6.284 RESID 15 (C): CB 40.022 40.022 26.511 13.511 RESID 15 (C): H 7.281 7.281 8.309 -1.028 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.597 -10.860 RESID 16 (C): CB 35.241 35.241 25.624 9.617 RESID 16 (C): H 8.779 8.779 8.757 0.022 RESID 17 (P): HA 4.929 4.929 4.711 0.218 RESID 17 (P): CA 58.845 58.845 61.540 -2.695 RESID 17 (P): CB 28.075 28.075 30.761 -2.686 RESID 18 (P): HA 4.802 4.802 4.452 0.350 RESID 18 (P): CA 61.052 61.052 63.417 -2.365 RESID 18 (P): CB 28.734 28.734 29.509 -0.775 RESID 19 (L): HA 4.372 4.372 4.988 -0.616 RESID 19 (L): CA 53.837 53.837 52.925 0.912 RESID 19 (L): CB 39.006 39.006 46.080 -7.074 RESID 19 (L): H 8.755 8.755 8.106 0.649 RESID 20 (T): HA 4.512 4.512 4.619 -0.107 RESID 20 (T): CA 58.332 58.332 60.444 -2.112 RESID 20 (T): CB 68.291 68.291 71.383 -3.092 RESID 20 (T): H 8.861 8.861 8.698 0.163 RESID 21 (C): HA 4.712 4.712 5.177 -0.465 RESID 21 (C): CA 52.354 52.354 57.883 -5.529 RESID 21 (C): CB 37.262 37.262 26.448 10.813 RESID 21 (C): H 7.977 7.977 8.973 -0.996 RESID 22 (I): HA 4.666 4.666 4.690 -0.024 RESID 22 (I): CA 54.711 54.711 58.787 -4.076 RESID 22 (I): CB 38.249 38.249 40.748 -2.498 RESID 22 (I): H 8.810 8.810 9.246 -0.436 RESID 23 (P): HA 4.613 4.613 4.417 0.196 RESID 23 (P): CA 61.797 61.797 63.712 -1.915 RESID 23 (P): CB 31.468 31.468 32.351 -0.883 RESID 24 (G): CA 44.548 44.548 45.175 -0.627 RESID 24 (G): H 7.893 7.893 8.035 -0.142 RESID 25 (D): HA 5.109 5.109 4.845 0.264 RESID 25 (D): CA 48.178 48.178 52.666 -4.488 RESID 25 (D): CB 35.945 35.945 41.260 -5.315 RESID 25 (D): H 7.766 7.766 7.696 0.070 RESID 26 (P): HA 4.292 4.292 4.377 -0.085 RESID 26 (P): CA 60.921 60.921 63.017 -2.096 RESID 26 (P): CB 31.683 31.683 32.374 -0.691 RESID 27 (Y): HA 5.461 5.461 5.028 0.433 RESID 27 (Y): CA 54.906 54.906 57.222 -2.316 RESID 27 (Y): CB 37.815 37.815 41.152 -3.337 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.844 -0.647 RESID 28 (G): H 8.322 8.322 9.149 -0.827 RESID 29 (I): HA 4.764 4.764 5.115 -0.351 RESID 29 (I): CA 56.225 56.225 57.231 -1.006 RESID 29 (I): CB 38.513 38.513 41.437 -2.924 RESID 29 (I): H 8.680 8.680 8.376 0.304 RESID 30 (C): HA 5.216 5.216 5.035 0.181 RESID 30 (C): CA 52.790 52.790 58.678 -5.888 RESID 30 (C): CB 39.006 39.006 25.432 13.574 RESID 30 (C): H 8.129 8.129 8.304 -0.175 RESID 31 (Y): HA 4.970 4.970 4.692 0.278 RESID 31 (Y): CA 54.809 54.809 56.733 -1.924 RESID 31 (Y): CB 40.611 40.611 41.386 -0.775 RESID 31 (Y): H 9.355 9.355 9.254 0.101 RESID 32 (I): HA 4.413 4.413 4.327 0.086 RESID 32 (I): CA 58.102 58.102 60.288 -2.186 RESID 32 (I): CB 36.849 36.849 38.850 -2.001 RESID 32 (I): H 8.084 8.084 8.543 -0.459 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.638 ----- -0.281 RESID 4 (E): ----- -0.401 ----- -2.380 -3.961 -0.032 RESID 5 (G): ----- ----- ----- -2.169 ----- 0.908 RESID 6 (E): ----- 0.128 ----- -2.357 -5.277 0.191 RESID 7 (E): ----- -0.095 ----- -2.385 -3.931 -0.105 RESID 8 (C): ----- 0.227 ----- -4.892 17.862 -0.219 RESID 9 (D): ----- 0.321 ----- -3.358 -6.940 -0.971 RESID 10 (V): ----- -0.668 ----- 0.656 -2.619 0.939 RESID 11 (E): ----- -0.073 ----- -4.095 -4.559 -0.699 RESID 12 (F): ----- 0.029 ----- -1.762 -0.094 -0.433 RESID 13 (N): ----- 0.063 ----- -0.998 -2.824 0.671 RESID 14 (P): ----- -0.627 ----- -2.350 -3.589 ----- RESID 15 (C): ----- -0.031 ----- -6.284 13.511 -1.028 RESID 16 (C): ----- 0.192 ----- -10.860 9.617 0.022 RESID 17 (P): ----- 0.218 ----- -2.695 -2.686 ----- RESID 18 (P): ----- 0.350 ----- -2.365 -0.775 ----- RESID 19 (L): ----- -0.616 ----- 0.912 -7.074 0.649 RESID 20 (T): ----- -0.107 ----- -2.112 -3.092 0.163 RESID 21 (C): ----- -0.465 ----- -5.529 10.813 -0.996 RESID 22 (I): ----- -0.024 ----- -4.076 -2.498 -0.436 RESID 23 (P): ----- 0.196 ----- -1.915 -0.883 ----- RESID 24 (G): ----- ----- ----- -0.627 ----- -0.142 RESID 25 (D): ----- 0.264 ----- -4.488 -5.315 0.070 RESID 26 (P): ----- -0.085 ----- -2.096 -0.691 ----- RESID 27 (Y): ----- 0.433 ----- -2.316 -3.337 -0.277 RESID 28 (G): ----- ----- ----- -0.647 ----- -0.827 RESID 29 (I): ----- -0.351 ----- -1.006 -2.924 0.304 RESID 30 (C): ----- 0.181 ----- -5.888 13.574 -0.175 RESID 31 (Y): ----- 0.278 ----- -1.924 -0.775 0.101 RESID 32 (I): ----- 0.086 ----- -2.186 -2.001 -0.459 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 35 Average Difference: 0.056 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.654 ppm Count: 31 Average Difference: 2.889 +/- 2.274 ppm DATA CS_STAT_INFO CB RMS: 6.635 ppm Count: 27 Average Difference: 0.137 +/- 6.760 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 25 Average Difference: 0.123 +/- 0.555 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.570 0.032 RESID 2 (P): CA 59.988 59.988 62.707 -2.719 RESID 2 (P): CB 30.240 30.240 33.456 -3.216 RESID 3 (G): CA 39.407 39.407 44.046 -4.639 RESID 3 (G): H 7.939 7.939 8.223 -0.284 RESID 4 (E): HA 3.715 3.715 4.122 -0.407 RESID 4 (E): CA 54.643 54.643 56.995 -2.353 RESID 4 (E): CB 25.585 25.585 29.557 -3.972 RESID 4 (E): H 8.370 8.370 8.400 -0.030 RESID 5 (G): CA 42.814 42.814 44.983 -2.169 RESID 5 (G): H 9.299 9.299 8.393 0.906 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.023 -2.358 RESID 6 (E): CB 28.052 28.052 33.322 -5.270 RESID 6 (E): H 7.885 7.885 7.697 0.188 RESID 7 (E): HA 4.874 4.874 4.964 -0.090 RESID 7 (E): CA 53.661 53.661 56.030 -2.369 RESID 7 (E): CB 26.477 26.477 30.402 -3.925 RESID 7 (E): H 8.444 8.444 8.550 -0.106 RESID 8 (C): HA 5.181 5.181 4.955 0.226 RESID 8 (C): CA 50.716 50.716 55.620 -4.904 RESID 8 (C): CB 48.652 48.652 30.784 17.868 RESID 8 (C): H 8.627 8.627 8.792 -0.165 RESID 9 (D): HA 5.258 5.258 4.939 0.319 RESID 9 (D): CA 49.407 49.407 52.750 -3.343 RESID 9 (D): CB 37.877 37.877 44.814 -6.937 RESID 9 (D): H 7.775 7.775 8.741 -0.966 RESID 10 (V): HA 3.610 3.610 4.278 -0.668 RESID 10 (V): CA 63.207 63.207 62.541 0.666 RESID 10 (V): CB 29.274 29.274 31.890 -2.616 RESID 10 (V): H 8.711 8.711 7.767 0.944 RESID 11 (E): HA 4.237 4.237 4.312 -0.075 RESID 11 (E): CA 54.217 54.217 58.288 -4.072 RESID 11 (E): CB 26.488 26.488 31.064 -4.577 RESID 11 (E): H 7.332 7.332 8.038 -0.706 RESID 12 (F): HA 4.798 4.798 4.769 0.029 RESID 12 (F): CA 55.836 55.836 57.590 -1.754 RESID 12 (F): CB 39.352 39.352 39.451 -0.099 RESID 12 (F): H 6.986 6.986 7.412 -0.426 RESID 13 (N): HA 5.254 5.254 5.192 0.062 RESID 13 (N): CA 48.886 48.886 49.879 -0.993 RESID 13 (N): CB 36.090 36.090 38.914 -2.824 RESID 13 (N): H 8.577 8.577 7.906 0.671 RESID 14 (P): HA 4.144 4.144 4.766 -0.622 RESID 14 (P): CA 60.036 60.036 62.386 -2.350 RESID 14 (P): CB 29.402 29.402 32.995 -3.594 RESID 15 (C): HA 4.414 4.414 4.444 -0.030 RESID 15 (C): CA 53.245 53.245 59.532 -6.287 RESID 15 (C): CB 40.022 40.022 26.496 13.526 RESID 15 (C): H 7.281 7.281 8.311 -1.030 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.594 -10.857 RESID 16 (C): CB 35.241 35.241 25.625 9.616 RESID 16 (C): H 8.779 8.779 8.760 0.019 RESID 17 (P): HA 4.929 4.929 4.712 0.217 RESID 17 (P): CA 58.845 58.845 61.537 -2.692 RESID 17 (P): CB 28.075 28.075 30.763 -2.688 RESID 18 (P): HA 4.802 4.802 4.452 0.350 RESID 18 (P): CA 61.052 61.052 63.414 -2.362 RESID 18 (P): CB 28.734 28.734 29.509 -0.775 RESID 19 (L): HA 4.372 4.372 5.003 -0.631 RESID 19 (L): CA 53.837 53.837 52.984 0.853 RESID 19 (L): CB 39.006 39.006 46.029 -7.023 RESID 19 (L): H 8.755 8.755 8.167 0.588 RESID 20 (T): HA 4.512 4.512 4.591 -0.079 RESID 20 (T): CA 58.332 58.332 60.759 -2.427 RESID 20 (T): CB 68.291 68.291 71.594 -3.303 RESID 20 (T): H 8.861 8.861 8.739 0.122 RESID 21 (C): HA 4.712 4.712 5.147 -0.435 RESID 21 (C): CA 52.354 52.354 58.101 -5.747 RESID 21 (C): CB 37.262 37.262 26.582 10.680 RESID 21 (C): H 7.977 7.977 8.958 -0.981 RESID 22 (I): HA 4.666 4.666 4.689 -0.023 RESID 22 (I): CA 54.711 54.711 58.788 -4.077 RESID 22 (I): CB 38.249 38.249 40.749 -2.500 RESID 22 (I): H 8.810 8.810 9.236 -0.426 RESID 23 (P): HA 4.613 4.613 4.418 0.195 RESID 23 (P): CA 61.797 61.797 63.696 -1.899 RESID 23 (P): CB 31.468 31.468 32.353 -0.885 RESID 24 (G): CA 44.548 44.548 45.173 -0.625 RESID 24 (G): H 7.893 7.893 8.042 -0.149 RESID 25 (D): HA 5.109 5.109 4.845 0.264 RESID 25 (D): CA 48.178 48.178 52.669 -4.491 RESID 25 (D): CB 35.945 35.945 41.253 -5.308 RESID 25 (D): H 7.766 7.766 7.700 0.066 RESID 26 (P): HA 4.292 4.292 4.377 -0.085 RESID 26 (P): CA 60.921 60.921 63.013 -2.092 RESID 26 (P): CB 31.683 31.683 32.379 -0.696 RESID 27 (Y): HA 5.461 5.461 5.031 0.430 RESID 27 (Y): CA 54.906 54.906 57.211 -2.305 RESID 27 (Y): CB 37.815 37.815 41.165 -3.350 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.884 -0.687 RESID 28 (G): H 8.322 8.322 9.133 -0.811 RESID 29 (I): HA 4.764 4.764 5.109 -0.345 RESID 29 (I): CA 56.225 56.225 57.262 -1.037 RESID 29 (I): CB 38.513 38.513 41.484 -2.971 RESID 29 (I): H 8.680 8.680 8.350 0.330 RESID 30 (C): HA 5.216 5.216 5.025 0.191 RESID 30 (C): CA 52.790 52.790 58.690 -5.900 RESID 30 (C): CB 39.006 39.006 25.430 13.576 RESID 30 (C): H 8.129 8.129 8.307 -0.178 RESID 31 (Y): HA 4.970 4.970 4.691 0.279 RESID 31 (Y): CA 54.809 54.809 56.741 -1.932 RESID 31 (Y): CB 40.611 40.611 41.376 -0.765 RESID 31 (Y): H 9.355 9.355 9.256 0.099 RESID 32 (I): HA 4.413 4.413 4.326 0.087 RESID 32 (I): CA 58.102 58.102 60.296 -2.194 RESID 32 (I): CB 36.849 36.849 38.851 -2.002 RESID 32 (I): H 8.084 8.084 8.544 -0.460 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.639 ----- -0.284 RESID 4 (E): ----- -0.407 ----- -2.353 -3.972 -0.030 RESID 5 (G): ----- ----- ----- -2.169 ----- 0.906 RESID 6 (E): ----- 0.128 ----- -2.358 -5.270 0.188 RESID 7 (E): ----- -0.090 ----- -2.369 -3.925 -0.106 RESID 8 (C): ----- 0.226 ----- -4.904 17.868 -0.165 RESID 9 (D): ----- 0.319 ----- -3.343 -6.937 -0.966 RESID 10 (V): ----- -0.668 ----- 0.666 -2.616 0.944 RESID 11 (E): ----- -0.075 ----- -4.072 -4.577 -0.706 RESID 12 (F): ----- 0.029 ----- -1.754 -0.099 -0.426 RESID 13 (N): ----- 0.062 ----- -0.993 -2.824 0.671 RESID 14 (P): ----- -0.622 ----- -2.350 -3.594 ----- RESID 15 (C): ----- -0.030 ----- -6.287 13.526 -1.030 RESID 16 (C): ----- 0.192 ----- -10.857 9.616 0.019 RESID 17 (P): ----- 0.217 ----- -2.692 -2.688 ----- RESID 18 (P): ----- 0.350 ----- -2.362 -0.775 ----- RESID 19 (L): ----- -0.631 ----- 0.853 -7.023 0.588 RESID 20 (T): ----- -0.079 ----- -2.427 -3.303 0.122 RESID 21 (C): ----- -0.435 ----- -5.747 10.680 -0.981 RESID 22 (I): ----- -0.023 ----- -4.077 -2.500 -0.426 RESID 23 (P): ----- 0.195 ----- -1.899 -0.885 ----- RESID 24 (G): ----- ----- ----- -0.625 ----- -0.149 RESID 25 (D): ----- 0.264 ----- -4.491 -5.308 0.066 RESID 26 (P): ----- -0.085 ----- -2.092 -0.696 ----- RESID 27 (Y): ----- 0.430 ----- -2.305 -3.350 -0.277 RESID 28 (G): ----- ----- ----- -0.687 ----- -0.811 RESID 29 (I): ----- -0.345 ----- -1.037 -2.971 0.330 RESID 30 (C): ----- 0.191 ----- -5.900 13.576 -0.178 RESID 31 (Y): ----- 0.279 ----- -1.932 -0.765 0.099 RESID 32 (I): ----- 0.087 ----- -2.194 -2.002 -0.460 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 35 Average Difference: 0.054 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.669 ppm Count: 31 Average Difference: 2.907 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 6.632 ppm Count: 27 Average Difference: 0.149 +/- 6.757 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 25 Average Difference: 0.123 +/- 0.549 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.575 0.027 RESID 2 (P): CA 59.988 59.988 62.709 -2.721 RESID 2 (P): CB 30.240 30.240 33.458 -3.218 RESID 3 (G): CA 39.407 39.407 44.231 -4.824 RESID 3 (G): H 7.939 7.939 8.222 -0.283 RESID 4 (E): HA 3.715 3.715 4.149 -0.434 RESID 4 (E): CA 54.643 54.643 56.991 -2.348 RESID 4 (E): CB 25.585 25.585 29.123 -3.538 RESID 4 (E): H 8.370 8.370 8.308 0.062 RESID 5 (G): CA 42.814 42.814 45.025 -2.211 RESID 5 (G): H 9.299 9.299 8.346 0.953 RESID 6 (E): HA 4.595 4.595 4.468 0.127 RESID 6 (E): CA 51.665 51.665 54.014 -2.349 RESID 6 (E): CB 28.052 28.052 33.331 -5.279 RESID 6 (E): H 7.885 7.885 7.693 0.192 RESID 7 (E): HA 4.874 4.874 4.987 -0.113 RESID 7 (E): CA 53.661 53.661 56.017 -2.356 RESID 7 (E): CB 26.477 26.477 30.403 -3.926 RESID 7 (E): H 8.444 8.444 8.551 -0.107 RESID 8 (C): HA 5.181 5.181 4.960 0.221 RESID 8 (C): CA 50.716 50.716 55.647 -4.931 RESID 8 (C): CB 48.652 48.652 30.802 17.850 RESID 8 (C): H 8.627 8.627 8.756 -0.129 RESID 9 (D): HA 5.258 5.258 5.065 0.193 RESID 9 (D): CA 49.407 49.407 52.679 -3.272 RESID 9 (D): CB 37.877 37.877 44.783 -6.907 RESID 9 (D): H 7.775 7.775 8.737 -0.962 RESID 10 (V): HA 3.610 3.610 4.228 -0.618 RESID 10 (V): CA 63.207 63.207 62.595 0.612 RESID 10 (V): CB 29.274 29.274 31.833 -2.559 RESID 10 (V): H 8.711 8.711 7.758 0.953 RESID 11 (E): HA 4.237 4.237 4.322 -0.085 RESID 11 (E): CA 54.217 54.217 58.409 -4.192 RESID 11 (E): CB 26.488 26.488 30.702 -4.214 RESID 11 (E): H 7.332 7.332 8.007 -0.675 RESID 12 (F): HA 4.798 4.798 4.785 0.012 RESID 12 (F): CA 55.836 55.836 57.580 -1.744 RESID 12 (F): CB 39.352 39.352 39.402 -0.050 RESID 12 (F): H 6.986 6.986 7.407 -0.421 RESID 13 (N): HA 5.254 5.254 5.203 0.051 RESID 13 (N): CA 48.886 48.886 49.879 -0.993 RESID 13 (N): CB 36.090 36.090 38.922 -2.832 RESID 13 (N): H 8.577 8.577 7.920 0.657 RESID 14 (P): HA 4.144 4.144 4.764 -0.620 RESID 14 (P): CA 60.036 60.036 62.384 -2.348 RESID 14 (P): CB 29.402 29.402 32.995 -3.593 RESID 15 (C): HA 4.414 4.414 4.447 -0.033 RESID 15 (C): CA 53.245 53.245 59.527 -6.282 RESID 15 (C): CB 40.022 40.022 26.506 13.516 RESID 15 (C): H 7.281 7.281 8.311 -1.030 RESID 16 (C): HA 4.818 4.818 4.627 0.191 RESID 16 (C): CA 49.737 49.737 60.605 -10.868 RESID 16 (C): CB 35.241 35.241 25.624 9.617 RESID 16 (C): H 8.779 8.779 8.754 0.025 RESID 17 (P): HA 4.929 4.929 4.709 0.220 RESID 17 (P): CA 58.845 58.845 61.542 -2.697 RESID 17 (P): CB 28.075 28.075 30.764 -2.689 RESID 18 (P): HA 4.802 4.802 4.452 0.350 RESID 18 (P): CA 61.052 61.052 63.417 -2.365 RESID 18 (P): CB 28.734 28.734 29.508 -0.774 RESID 19 (L): HA 4.372 4.372 4.990 -0.618 RESID 19 (L): CA 53.837 53.837 52.916 0.921 RESID 19 (L): CB 39.006 39.006 46.055 -7.049 RESID 19 (L): H 8.755 8.755 8.102 0.653 RESID 20 (T): HA 4.512 4.512 4.618 -0.106 RESID 20 (T): CA 58.332 58.332 60.446 -2.114 RESID 20 (T): CB 68.291 68.291 71.383 -3.092 RESID 20 (T): H 8.861 8.861 8.656 0.205 RESID 21 (C): HA 4.712 4.712 5.155 -0.443 RESID 21 (C): CA 52.354 52.354 57.895 -5.541 RESID 21 (C): CB 37.262 37.262 26.453 10.809 RESID 21 (C): H 7.977 7.977 8.970 -0.993 RESID 22 (I): HA 4.666 4.666 4.689 -0.023 RESID 22 (I): CA 54.711 54.711 58.787 -4.076 RESID 22 (I): CB 38.249 38.249 40.763 -2.514 RESID 22 (I): H 8.810 8.810 9.244 -0.434 RESID 23 (P): HA 4.613 4.613 4.418 0.195 RESID 23 (P): CA 61.797 61.797 63.697 -1.900 RESID 23 (P): CB 31.468 31.468 32.349 -0.881 RESID 24 (G): CA 44.548 44.548 45.177 -0.629 RESID 24 (G): H 7.893 7.893 8.033 -0.140 RESID 25 (D): HA 5.109 5.109 4.921 0.188 RESID 25 (D): CA 48.178 48.178 52.704 -4.526 RESID 25 (D): CB 35.945 35.945 41.144 -5.199 RESID 25 (D): H 7.766 7.766 7.750 0.016 RESID 26 (P): HA 4.292 4.292 4.388 -0.096 RESID 26 (P): CA 60.921 60.921 62.994 -2.073 RESID 26 (P): CB 31.683 31.683 32.397 -0.714 RESID 27 (Y): HA 5.461 5.461 5.071 0.390 RESID 27 (Y): CA 54.906 54.906 57.288 -2.382 RESID 27 (Y): CB 37.815 37.815 41.184 -3.369 RESID 27 (Y): H 7.461 7.461 7.746 -0.285 RESID 28 (G): CA 44.197 44.197 44.984 -0.787 RESID 28 (G): H 8.322 8.322 9.125 -0.803 RESID 29 (I): HA 4.764 4.764 5.125 -0.361 RESID 29 (I): CA 56.225 56.225 57.271 -1.046 RESID 29 (I): CB 38.513 38.513 41.496 -2.983 RESID 29 (I): H 8.680 8.680 8.422 0.258 RESID 30 (C): HA 5.216 5.216 5.071 0.145 RESID 30 (C): CA 52.790 52.790 58.642 -5.851 RESID 30 (C): CB 39.006 39.006 25.490 13.516 RESID 30 (C): H 8.129 8.129 8.307 -0.178 RESID 31 (Y): HA 4.970 4.970 4.778 0.192 RESID 31 (Y): CA 54.809 54.809 56.699 -1.890 RESID 31 (Y): CB 40.611 40.611 41.654 -1.043 RESID 31 (Y): H 9.355 9.355 9.227 0.128 RESID 32 (I): HA 4.413 4.413 4.356 0.057 RESID 32 (I): CA 58.102 58.102 59.987 -1.885 RESID 32 (I): CB 36.849 36.849 38.900 -2.051 RESID 32 (I): H 8.084 8.084 8.515 -0.431 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.824 ----- -0.283 RESID 4 (E): ----- -0.434 ----- -2.348 -3.538 0.062 RESID 5 (G): ----- ----- ----- -2.211 ----- 0.953 RESID 6 (E): ----- 0.127 ----- -2.349 -5.279 0.192 RESID 7 (E): ----- -0.113 ----- -2.356 -3.926 -0.107 RESID 8 (C): ----- 0.221 ----- -4.931 17.850 -0.129 RESID 9 (D): ----- 0.193 ----- -3.272 -6.907 -0.962 RESID 10 (V): ----- -0.618 ----- 0.612 -2.559 0.953 RESID 11 (E): ----- -0.085 ----- -4.192 -4.214 -0.675 RESID 12 (F): ----- 0.012 ----- -1.744 -0.050 -0.421 RESID 13 (N): ----- 0.051 ----- -0.993 -2.832 0.657 RESID 14 (P): ----- -0.620 ----- -2.348 -3.593 ----- RESID 15 (C): ----- -0.033 ----- -6.282 13.516 -1.030 RESID 16 (C): ----- 0.191 ----- -10.868 9.617 0.025 RESID 17 (P): ----- 0.220 ----- -2.697 -2.689 ----- RESID 18 (P): ----- 0.350 ----- -2.365 -0.774 ----- RESID 19 (L): ----- -0.618 ----- 0.921 -7.049 0.653 RESID 20 (T): ----- -0.106 ----- -2.114 -3.092 0.205 RESID 21 (C): ----- -0.443 ----- -5.541 10.809 -0.993 RESID 22 (I): ----- -0.023 ----- -4.076 -2.514 -0.434 RESID 23 (P): ----- 0.195 ----- -1.900 -0.881 ----- RESID 24 (G): ----- ----- ----- -0.629 ----- -0.140 RESID 25 (D): ----- 0.188 ----- -4.526 -5.199 0.016 RESID 26 (P): ----- -0.096 ----- -2.073 -0.714 ----- RESID 27 (Y): ----- 0.390 ----- -2.382 -3.369 -0.285 RESID 28 (G): ----- ----- ----- -0.787 ----- -0.803 RESID 29 (I): ----- -0.361 ----- -1.046 -2.983 0.258 RESID 30 (C): ----- 0.145 ----- -5.851 13.516 -0.178 RESID 31 (Y): ----- 0.192 ----- -1.890 -1.043 0.128 RESID 32 (I): ----- 0.057 ----- -1.885 -2.051 -0.431 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 35 Average Difference: 0.061 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.660 ppm Count: 31 Average Difference: 2.893 +/- 2.280 ppm DATA CS_STAT_INFO CB RMS: 6.610 ppm Count: 27 Average Difference: 0.117 +/- 6.735 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 25 Average Difference: 0.111 +/- 0.555 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.552 0.050 RESID 2 (P): CA 59.988 59.988 62.747 -2.759 RESID 2 (P): CB 30.240 30.240 33.539 -3.299 RESID 3 (G): CA 39.407 39.407 44.218 -4.811 RESID 3 (G): H 7.939 7.939 7.510 0.429 RESID 4 (E): HA 3.715 3.715 4.121 -0.406 RESID 4 (E): CA 54.643 54.643 57.000 -2.357 RESID 4 (E): CB 25.585 25.585 29.547 -3.962 RESID 4 (E): H 8.370 8.370 8.401 -0.031 RESID 5 (G): CA 42.814 42.814 44.979 -2.165 RESID 5 (G): H 9.299 9.299 8.390 0.909 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.026 -2.361 RESID 6 (E): CB 28.052 28.052 33.329 -5.277 RESID 6 (E): H 7.885 7.885 7.700 0.185 RESID 7 (E): HA 4.874 4.874 4.963 -0.089 RESID 7 (E): CA 53.661 53.661 56.044 -2.383 RESID 7 (E): CB 26.477 26.477 30.395 -3.918 RESID 7 (E): H 8.444 8.444 8.550 -0.106 RESID 8 (C): HA 5.181 5.181 4.955 0.226 RESID 8 (C): CA 50.716 50.716 55.610 -4.894 RESID 8 (C): CB 48.652 48.652 30.789 17.863 RESID 8 (C): H 8.627 8.627 8.811 -0.184 RESID 9 (D): HA 5.258 5.258 4.930 0.328 RESID 9 (D): CA 49.407 49.407 52.407 -3.000 RESID 9 (D): CB 37.877 37.877 44.536 -6.659 RESID 9 (D): H 7.775 7.775 8.802 -1.027 RESID 10 (V): HA 3.610 3.610 4.333 -0.723 RESID 10 (V): CA 63.207 63.207 62.532 0.675 RESID 10 (V): CB 29.274 29.274 31.437 -2.163 RESID 10 (V): H 8.711 8.711 7.823 0.888 RESID 11 (E): HA 4.237 4.237 4.296 -0.059 RESID 11 (E): CA 54.217 54.217 58.211 -3.994 RESID 11 (E): CB 26.488 26.488 31.341 -4.853 RESID 11 (E): H 7.332 7.332 8.056 -0.724 RESID 12 (F): HA 4.798 4.798 4.771 0.027 RESID 12 (F): CA 55.836 55.836 57.586 -1.750 RESID 12 (F): CB 39.352 39.352 39.462 -0.110 RESID 12 (F): H 6.986 6.986 7.408 -0.422 RESID 13 (N): HA 5.254 5.254 5.192 0.062 RESID 13 (N): CA 48.886 48.886 49.873 -0.987 RESID 13 (N): CB 36.090 36.090 38.909 -2.819 RESID 13 (N): H 8.577 8.577 7.907 0.670 RESID 14 (P): HA 4.144 4.144 4.763 -0.619 RESID 14 (P): CA 60.036 60.036 62.391 -2.355 RESID 14 (P): CB 29.402 29.402 32.994 -3.592 RESID 15 (C): HA 4.414 4.414 4.445 -0.031 RESID 15 (C): CA 53.245 53.245 59.526 -6.280 RESID 15 (C): CB 40.022 40.022 26.509 13.513 RESID 15 (C): H 7.281 7.281 8.310 -1.029 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.594 -10.857 RESID 16 (C): CB 35.241 35.241 25.624 9.617 RESID 16 (C): H 8.779 8.779 8.761 0.018 RESID 17 (P): HA 4.929 4.929 4.711 0.218 RESID 17 (P): CA 58.845 58.845 61.539 -2.694 RESID 17 (P): CB 28.075 28.075 30.762 -2.687 RESID 18 (P): HA 4.802 4.802 4.451 0.351 RESID 18 (P): CA 61.052 61.052 63.414 -2.362 RESID 18 (P): CB 28.734 28.734 29.510 -0.776 RESID 19 (L): HA 4.372 4.372 4.975 -0.603 RESID 19 (L): CA 53.837 53.837 53.065 0.772 RESID 19 (L): CB 39.006 39.006 45.885 -6.879 RESID 19 (L): H 8.755 8.755 8.082 0.673 RESID 20 (T): HA 4.512 4.512 4.593 -0.081 RESID 20 (T): CA 58.332 58.332 60.812 -2.480 RESID 20 (T): CB 68.291 68.291 71.656 -3.365 RESID 20 (T): H 8.861 8.861 8.719 0.142 RESID 21 (C): HA 4.712 4.712 5.195 -0.483 RESID 21 (C): CA 52.354 52.354 57.907 -5.553 RESID 21 (C): CB 37.262 37.262 26.458 10.804 RESID 21 (C): H 7.977 7.977 8.933 -0.956 RESID 22 (I): HA 4.666 4.666 4.635 0.031 RESID 22 (I): CA 54.711 54.711 58.953 -4.242 RESID 22 (I): CB 38.249 38.249 40.712 -2.463 RESID 22 (I): H 8.810 8.810 9.267 -0.457 RESID 23 (P): HA 4.613 4.613 4.417 0.196 RESID 23 (P): CA 61.797 61.797 63.715 -1.919 RESID 23 (P): CB 31.468 31.468 32.345 -0.877 RESID 24 (G): CA 44.548 44.548 45.138 -0.590 RESID 24 (G): H 7.893 7.893 7.998 -0.105 RESID 25 (D): HA 5.109 5.109 4.910 0.199 RESID 25 (D): CA 48.178 48.178 52.411 -4.233 RESID 25 (D): CB 35.945 35.945 41.368 -5.423 RESID 25 (D): H 7.766 7.766 7.716 0.050 RESID 26 (P): HA 4.292 4.292 4.440 -0.148 RESID 26 (P): CA 60.921 60.921 63.423 -2.502 RESID 26 (P): CB 31.683 31.683 32.225 -0.542 RESID 27 (Y): HA 5.461 5.461 5.026 0.435 RESID 27 (Y): CA 54.906 54.906 57.228 -2.322 RESID 27 (Y): CB 37.815 37.815 41.140 -3.325 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.881 -0.684 RESID 28 (G): H 8.322 8.322 9.135 -0.813 RESID 29 (I): HA 4.764 4.764 5.108 -0.344 RESID 29 (I): CA 56.225 56.225 57.252 -1.028 RESID 29 (I): CB 38.513 38.513 41.461 -2.948 RESID 29 (I): H 8.680 8.680 8.361 0.319 RESID 30 (C): HA 5.216 5.216 5.015 0.201 RESID 30 (C): CA 52.790 52.790 58.705 -5.915 RESID 30 (C): CB 39.006 39.006 25.424 13.582 RESID 30 (C): H 8.129 8.129 8.305 -0.176 RESID 31 (Y): HA 4.970 4.970 4.693 0.277 RESID 31 (Y): CA 54.809 54.809 56.712 -1.903 RESID 31 (Y): CB 40.611 40.611 41.383 -0.771 RESID 31 (Y): H 9.355 9.355 9.264 0.091 RESID 32 (I): HA 4.413 4.413 4.326 0.087 RESID 32 (I): CA 58.102 58.102 60.312 -2.211 RESID 32 (I): CB 36.849 36.849 38.816 -1.967 RESID 32 (I): H 8.084 8.084 8.545 -0.461 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.811 ----- 0.429 RESID 4 (E): ----- -0.406 ----- -2.357 -3.962 -0.031 RESID 5 (G): ----- ----- ----- -2.165 ----- 0.909 RESID 6 (E): ----- 0.128 ----- -2.361 -5.277 0.185 RESID 7 (E): ----- -0.089 ----- -2.383 -3.918 -0.106 RESID 8 (C): ----- 0.226 ----- -4.894 17.863 -0.184 RESID 9 (D): ----- 0.328 ----- -3.000 -6.659 -1.027 RESID 10 (V): ----- -0.723 ----- 0.675 -2.163 0.888 RESID 11 (E): ----- -0.059 ----- -3.994 -4.853 -0.724 RESID 12 (F): ----- 0.027 ----- -1.750 -0.110 -0.422 RESID 13 (N): ----- 0.062 ----- -0.987 -2.819 0.670 RESID 14 (P): ----- -0.619 ----- -2.355 -3.592 ----- RESID 15 (C): ----- -0.031 ----- -6.280 13.513 -1.029 RESID 16 (C): ----- 0.192 ----- -10.857 9.617 0.018 RESID 17 (P): ----- 0.218 ----- -2.694 -2.687 ----- RESID 18 (P): ----- 0.351 ----- -2.362 -0.776 ----- RESID 19 (L): ----- -0.603 ----- 0.772 -6.879 0.673 RESID 20 (T): ----- -0.081 ----- -2.480 -3.365 0.142 RESID 21 (C): ----- -0.483 ----- -5.553 10.804 -0.956 RESID 22 (I): ----- 0.031 ----- -4.242 -2.463 -0.457 RESID 23 (P): ----- 0.196 ----- -1.919 -0.877 ----- RESID 24 (G): ----- ----- ----- -0.590 ----- -0.105 RESID 25 (D): ----- 0.199 ----- -4.233 -5.423 0.050 RESID 26 (P): ----- -0.148 ----- -2.502 -0.542 ----- RESID 27 (Y): ----- 0.435 ----- -2.322 -3.325 -0.277 RESID 28 (G): ----- ----- ----- -0.684 ----- -0.813 RESID 29 (I): ----- -0.344 ----- -1.028 -2.948 0.319 RESID 30 (C): ----- 0.201 ----- -5.915 13.582 -0.176 RESID 31 (Y): ----- 0.277 ----- -1.903 -0.771 0.091 RESID 32 (I): ----- 0.087 ----- -2.211 -1.967 -0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 35 Average Difference: 0.055 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.661 ppm Count: 31 Average Difference: 2.908 +/- 2.261 ppm DATA CS_STAT_INFO CB RMS: 6.627 ppm Count: 27 Average Difference: 0.122 +/- 6.752 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 25 Average Difference: 0.096 +/- 0.563 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.570 0.032 RESID 2 (P): CA 59.988 59.988 62.706 -2.718 RESID 2 (P): CB 30.240 30.240 33.454 -3.214 RESID 3 (G): CA 39.407 39.407 44.047 -4.640 RESID 3 (G): H 7.939 7.939 8.223 -0.284 RESID 4 (E): HA 3.715 3.715 4.124 -0.409 RESID 4 (E): CA 54.643 54.643 56.990 -2.347 RESID 4 (E): CB 25.585 25.585 29.552 -3.967 RESID 4 (E): H 8.370 8.370 8.400 -0.030 RESID 5 (G): CA 42.814 42.814 44.981 -2.167 RESID 5 (G): H 9.299 9.299 8.391 0.908 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.023 -2.358 RESID 6 (E): CB 28.052 28.052 33.327 -5.275 RESID 6 (E): H 7.885 7.885 7.698 0.187 RESID 7 (E): HA 4.874 4.874 4.965 -0.091 RESID 7 (E): CA 53.661 53.661 56.038 -2.377 RESID 7 (E): CB 26.477 26.477 30.398 -3.921 RESID 7 (E): H 8.444 8.444 8.550 -0.106 RESID 8 (C): HA 5.181 5.181 4.955 0.226 RESID 8 (C): CA 50.716 50.716 55.620 -4.904 RESID 8 (C): CB 48.652 48.652 30.798 17.854 RESID 8 (C): H 8.627 8.627 8.791 -0.164 RESID 9 (D): HA 5.258 5.258 4.935 0.323 RESID 9 (D): CA 49.407 49.407 52.405 -2.998 RESID 9 (D): CB 37.877 37.877 44.543 -6.666 RESID 9 (D): H 7.775 7.775 8.803 -1.028 RESID 10 (V): HA 3.610 3.610 4.357 -0.747 RESID 10 (V): CA 63.207 63.207 62.646 0.561 RESID 10 (V): CB 29.274 29.274 31.500 -2.226 RESID 10 (V): H 8.711 8.711 7.840 0.871 RESID 11 (E): HA 4.237 4.237 4.327 -0.090 RESID 11 (E): CA 54.217 54.217 58.231 -4.014 RESID 11 (E): CB 26.488 26.488 31.283 -4.795 RESID 11 (E): H 7.332 7.332 8.034 -0.702 RESID 12 (F): HA 4.798 4.798 4.766 0.032 RESID 12 (F): CA 55.836 55.836 57.555 -1.719 RESID 12 (F): CB 39.352 39.352 39.574 -0.222 RESID 12 (F): H 6.986 6.986 7.394 -0.408 RESID 13 (N): HA 5.254 5.254 5.192 0.062 RESID 13 (N): CA 48.886 48.886 49.878 -0.992 RESID 13 (N): CB 36.090 36.090 38.910 -2.820 RESID 13 (N): H 8.577 8.577 7.907 0.670 RESID 14 (P): HA 4.144 4.144 4.762 -0.618 RESID 14 (P): CA 60.036 60.036 62.390 -2.354 RESID 14 (P): CB 29.402 29.402 32.994 -3.592 RESID 15 (C): HA 4.414 4.414 4.446 -0.032 RESID 15 (C): CA 53.245 53.245 59.523 -6.278 RESID 15 (C): CB 40.022 40.022 26.508 13.514 RESID 15 (C): H 7.281 7.281 8.310 -1.029 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.598 -10.861 RESID 16 (C): CB 35.241 35.241 25.623 9.618 RESID 16 (C): H 8.779 8.779 8.761 0.018 RESID 17 (P): HA 4.929 4.929 4.712 0.217 RESID 17 (P): CA 58.845 58.845 61.534 -2.689 RESID 17 (P): CB 28.075 28.075 30.762 -2.687 RESID 18 (P): HA 4.802 4.802 4.451 0.351 RESID 18 (P): CA 61.052 61.052 63.417 -2.365 RESID 18 (P): CB 28.734 28.734 29.509 -0.775 RESID 19 (L): HA 4.372 4.372 5.003 -0.631 RESID 19 (L): CA 53.837 53.837 52.986 0.851 RESID 19 (L): CB 39.006 39.006 46.033 -7.027 RESID 19 (L): H 8.755 8.755 8.169 0.586 RESID 20 (T): HA 4.512 4.512 4.592 -0.080 RESID 20 (T): CA 58.332 58.332 60.759 -2.427 RESID 20 (T): CB 68.291 68.291 71.598 -3.307 RESID 20 (T): H 8.861 8.861 8.742 0.119 RESID 21 (C): HA 4.712 4.712 5.145 -0.433 RESID 21 (C): CA 52.354 52.354 58.101 -5.747 RESID 21 (C): CB 37.262 37.262 26.582 10.680 RESID 21 (C): H 7.977 7.977 8.958 -0.981 RESID 22 (I): HA 4.666 4.666 4.689 -0.023 RESID 22 (I): CA 54.711 54.711 58.786 -4.075 RESID 22 (I): CB 38.249 38.249 40.751 -2.502 RESID 22 (I): H 8.810 8.810 9.238 -0.428 RESID 23 (P): HA 4.613 4.613 4.416 0.197 RESID 23 (P): CA 61.797 61.797 63.708 -1.911 RESID 23 (P): CB 31.468 31.468 32.351 -0.883 RESID 24 (G): CA 44.548 44.548 45.175 -0.627 RESID 24 (G): H 7.893 7.893 8.040 -0.147 RESID 25 (D): HA 5.109 5.109 4.844 0.265 RESID 25 (D): CA 48.178 48.178 52.679 -4.501 RESID 25 (D): CB 35.945 35.945 41.253 -5.308 RESID 25 (D): H 7.766 7.766 7.699 0.067 RESID 26 (P): HA 4.292 4.292 4.378 -0.086 RESID 26 (P): CA 60.921 60.921 63.010 -2.089 RESID 26 (P): CB 31.683 31.683 32.378 -0.695 RESID 27 (Y): HA 5.461 5.461 5.036 0.425 RESID 27 (Y): CA 54.906 54.906 57.208 -2.302 RESID 27 (Y): CB 37.815 37.815 41.165 -3.350 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.900 -0.703 RESID 28 (G): H 8.322 8.322 9.133 -0.811 RESID 29 (I): HA 4.764 4.764 5.109 -0.345 RESID 29 (I): CA 56.225 56.225 57.259 -1.034 RESID 29 (I): CB 38.513 38.513 41.486 -2.973 RESID 29 (I): H 8.680 8.680 8.357 0.323 RESID 30 (C): HA 5.216 5.216 5.027 0.189 RESID 30 (C): CA 52.790 52.790 58.684 -5.894 RESID 30 (C): CB 39.006 39.006 25.435 13.571 RESID 30 (C): H 8.129 8.129 8.304 -0.175 RESID 31 (Y): HA 4.970 4.970 4.691 0.279 RESID 31 (Y): CA 54.809 54.809 56.727 -1.919 RESID 31 (Y): CB 40.611 40.611 41.380 -0.769 RESID 31 (Y): H 9.355 9.355 9.257 0.098 RESID 32 (I): HA 4.413 4.413 4.326 0.087 RESID 32 (I): CA 58.102 58.102 60.307 -2.205 RESID 32 (I): CB 36.849 36.849 38.829 -1.980 RESID 32 (I): H 8.084 8.084 8.545 -0.461 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.640 ----- -0.284 RESID 4 (E): ----- -0.409 ----- -2.347 -3.967 -0.030 RESID 5 (G): ----- ----- ----- -2.167 ----- 0.908 RESID 6 (E): ----- 0.128 ----- -2.358 -5.275 0.187 RESID 7 (E): ----- -0.091 ----- -2.377 -3.921 -0.106 RESID 8 (C): ----- 0.226 ----- -4.904 17.854 -0.164 RESID 9 (D): ----- 0.323 ----- -2.998 -6.666 -1.028 RESID 10 (V): ----- -0.747 ----- 0.561 -2.226 0.871 RESID 11 (E): ----- -0.090 ----- -4.014 -4.795 -0.702 RESID 12 (F): ----- 0.032 ----- -1.719 -0.222 -0.408 RESID 13 (N): ----- 0.062 ----- -0.992 -2.820 0.670 RESID 14 (P): ----- -0.618 ----- -2.354 -3.592 ----- RESID 15 (C): ----- -0.032 ----- -6.278 13.514 -1.029 RESID 16 (C): ----- 0.192 ----- -10.861 9.618 0.018 RESID 17 (P): ----- 0.217 ----- -2.689 -2.687 ----- RESID 18 (P): ----- 0.351 ----- -2.365 -0.775 ----- RESID 19 (L): ----- -0.631 ----- 0.851 -7.027 0.586 RESID 20 (T): ----- -0.080 ----- -2.427 -3.307 0.119 RESID 21 (C): ----- -0.433 ----- -5.747 10.680 -0.981 RESID 22 (I): ----- -0.023 ----- -4.075 -2.502 -0.428 RESID 23 (P): ----- 0.197 ----- -1.911 -0.883 ----- RESID 24 (G): ----- ----- ----- -0.627 ----- -0.147 RESID 25 (D): ----- 0.265 ----- -4.501 -5.308 0.067 RESID 26 (P): ----- -0.086 ----- -2.089 -0.695 ----- RESID 27 (Y): ----- 0.425 ----- -2.302 -3.350 -0.277 RESID 28 (G): ----- ----- ----- -0.703 ----- -0.811 RESID 29 (I): ----- -0.345 ----- -1.034 -2.973 0.323 RESID 30 (C): ----- 0.189 ----- -5.894 13.571 -0.175 RESID 31 (Y): ----- 0.279 ----- -1.919 -0.769 0.098 RESID 32 (I): ----- 0.087 ----- -2.205 -1.980 -0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 35 Average Difference: 0.056 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.657 ppm Count: 31 Average Difference: 2.897 +/- 2.268 ppm DATA CS_STAT_INFO CB RMS: 6.620 ppm Count: 27 Average Difference: 0.138 +/- 6.744 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 25 Average Difference: 0.127 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.571 0.031 RESID 2 (P): CA 59.988 59.988 62.706 -2.718 RESID 2 (P): CB 30.240 30.240 33.460 -3.220 RESID 3 (G): CA 39.407 39.407 44.049 -4.642 RESID 3 (G): H 7.939 7.939 8.220 -0.281 RESID 4 (E): HA 3.715 3.715 4.117 -0.402 RESID 4 (E): CA 54.643 54.643 57.016 -2.373 RESID 4 (E): CB 25.585 25.585 29.548 -3.963 RESID 4 (E): H 8.370 8.370 8.402 -0.032 RESID 5 (G): CA 42.814 42.814 44.981 -2.167 RESID 5 (G): H 9.299 9.299 8.391 0.908 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 54.022 -2.357 RESID 6 (E): CB 28.052 28.052 33.328 -5.276 RESID 6 (E): H 7.885 7.885 7.694 0.191 RESID 7 (E): HA 4.874 4.874 4.968 -0.094 RESID 7 (E): CA 53.661 53.661 56.034 -2.373 RESID 7 (E): CB 26.477 26.477 30.404 -3.927 RESID 7 (E): H 8.444 8.444 8.549 -0.105 RESID 8 (C): HA 5.181 5.181 4.954 0.227 RESID 8 (C): CA 50.716 50.716 55.618 -4.902 RESID 8 (C): CB 48.652 48.652 30.799 17.852 RESID 8 (C): H 8.627 8.627 8.807 -0.180 RESID 9 (D): HA 5.258 5.258 4.953 0.305 RESID 9 (D): CA 49.407 49.407 52.414 -3.007 RESID 9 (D): CB 37.877 37.877 44.557 -6.680 RESID 9 (D): H 7.775 7.775 8.763 -0.988 RESID 10 (V): HA 3.610 3.610 4.373 -0.763 RESID 10 (V): CA 63.207 63.207 62.683 0.524 RESID 10 (V): CB 29.274 29.274 32.054 -2.780 RESID 10 (V): H 8.711 8.711 7.829 0.882 RESID 11 (E): HA 4.237 4.237 4.319 -0.082 RESID 11 (E): CA 54.217 54.217 58.314 -4.097 RESID 11 (E): CB 26.488 26.488 31.198 -4.710 RESID 11 (E): H 7.332 7.332 8.053 -0.721 RESID 12 (F): HA 4.798 4.798 4.763 0.035 RESID 12 (F): CA 55.836 55.836 57.569 -1.733 RESID 12 (F): CB 39.352 39.352 39.571 -0.219 RESID 12 (F): H 6.986 6.986 7.404 -0.418 RESID 13 (N): HA 5.254 5.254 5.191 0.063 RESID 13 (N): CA 48.886 48.886 49.876 -0.990 RESID 13 (N): CB 36.090 36.090 38.914 -2.824 RESID 13 (N): H 8.577 8.577 7.906 0.671 RESID 14 (P): HA 4.144 4.144 4.773 -0.629 RESID 14 (P): CA 60.036 60.036 62.383 -2.346 RESID 14 (P): CB 29.402 29.402 32.994 -3.592 RESID 15 (C): HA 4.414 4.414 4.444 -0.030 RESID 15 (C): CA 53.245 53.245 59.535 -6.290 RESID 15 (C): CB 40.022 40.022 26.503 13.519 RESID 15 (C): H 7.281 7.281 8.311 -1.030 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.596 -10.859 RESID 16 (C): CB 35.241 35.241 25.626 9.615 RESID 16 (C): H 8.779 8.779 8.755 0.024 RESID 17 (P): HA 4.929 4.929 4.712 0.217 RESID 17 (P): CA 58.845 58.845 61.534 -2.689 RESID 17 (P): CB 28.075 28.075 30.760 -2.685 RESID 18 (P): HA 4.802 4.802 4.451 0.351 RESID 18 (P): CA 61.052 61.052 63.418 -2.366 RESID 18 (P): CB 28.734 28.734 29.508 -0.774 RESID 19 (L): HA 4.372 4.372 4.990 -0.618 RESID 19 (L): CA 53.837 53.837 52.926 0.911 RESID 19 (L): CB 39.006 39.006 46.082 -7.076 RESID 19 (L): H 8.755 8.755 8.108 0.647 RESID 20 (T): HA 4.512 4.512 4.619 -0.107 RESID 20 (T): CA 58.332 58.332 60.441 -2.108 RESID 20 (T): CB 68.291 68.291 71.387 -3.096 RESID 20 (T): H 8.861 8.861 8.705 0.156 RESID 21 (C): HA 4.712 4.712 5.181 -0.469 RESID 21 (C): CA 52.354 52.354 57.888 -5.534 RESID 21 (C): CB 37.262 37.262 26.452 10.810 RESID 21 (C): H 7.977 7.977 8.973 -0.996 RESID 22 (I): HA 4.666 4.666 4.689 -0.023 RESID 22 (I): CA 54.711 54.711 58.788 -4.077 RESID 22 (I): CB 38.249 38.249 40.755 -2.506 RESID 22 (I): H 8.810 8.810 9.244 -0.434 RESID 23 (P): HA 4.613 4.613 4.417 0.196 RESID 23 (P): CA 61.797 61.797 63.704 -1.907 RESID 23 (P): CB 31.468 31.468 32.353 -0.885 RESID 24 (G): CA 44.548 44.548 45.175 -0.627 RESID 24 (G): H 7.893 7.893 8.036 -0.143 RESID 25 (D): HA 5.109 5.109 4.846 0.263 RESID 25 (D): CA 48.178 48.178 52.673 -4.495 RESID 25 (D): CB 35.945 35.945 41.250 -5.305 RESID 25 (D): H 7.766 7.766 7.699 0.067 RESID 26 (P): HA 4.292 4.292 4.378 -0.086 RESID 26 (P): CA 60.921 60.921 63.014 -2.093 RESID 26 (P): CB 31.683 31.683 32.376 -0.693 RESID 27 (Y): HA 5.461 5.461 5.033 0.428 RESID 27 (Y): CA 54.906 54.906 57.217 -2.311 RESID 27 (Y): CB 37.815 37.815 41.161 -3.346 RESID 27 (Y): H 7.461 7.461 7.739 -0.278 RESID 28 (G): CA 44.197 44.197 44.881 -0.684 RESID 28 (G): H 8.322 8.322 9.137 -0.815 RESID 29 (I): HA 4.764 4.764 5.110 -0.346 RESID 29 (I): CA 56.225 56.225 57.254 -1.029 RESID 29 (I): CB 38.513 38.513 41.472 -2.959 RESID 29 (I): H 8.680 8.680 8.363 0.317 RESID 30 (C): HA 5.216 5.216 5.034 0.182 RESID 30 (C): CA 52.790 52.790 58.673 -5.883 RESID 30 (C): CB 39.006 39.006 25.438 13.568 RESID 30 (C): H 8.129 8.129 8.304 -0.175 RESID 31 (Y): HA 4.970 4.970 4.693 0.277 RESID 31 (Y): CA 54.809 54.809 56.719 -1.910 RESID 31 (Y): CB 40.611 40.611 41.400 -0.789 RESID 31 (Y): H 9.355 9.355 9.254 0.101 RESID 32 (I): HA 4.413 4.413 4.325 0.088 RESID 32 (I): CA 58.102 58.102 60.318 -2.216 RESID 32 (I): CB 36.849 36.849 38.821 -1.972 RESID 32 (I): H 8.084 8.084 8.546 -0.462 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.642 ----- -0.281 RESID 4 (E): ----- -0.402 ----- -2.373 -3.963 -0.032 RESID 5 (G): ----- ----- ----- -2.167 ----- 0.908 RESID 6 (E): ----- 0.128 ----- -2.357 -5.276 0.191 RESID 7 (E): ----- -0.094 ----- -2.373 -3.927 -0.105 RESID 8 (C): ----- 0.227 ----- -4.902 17.852 -0.180 RESID 9 (D): ----- 0.305 ----- -3.007 -6.680 -0.988 RESID 10 (V): ----- -0.763 ----- 0.524 -2.780 0.882 RESID 11 (E): ----- -0.082 ----- -4.097 -4.710 -0.721 RESID 12 (F): ----- 0.035 ----- -1.733 -0.219 -0.418 RESID 13 (N): ----- 0.063 ----- -0.990 -2.824 0.671 RESID 14 (P): ----- -0.629 ----- -2.346 -3.592 ----- RESID 15 (C): ----- -0.030 ----- -6.290 13.519 -1.030 RESID 16 (C): ----- 0.192 ----- -10.859 9.615 0.024 RESID 17 (P): ----- 0.217 ----- -2.689 -2.685 ----- RESID 18 (P): ----- 0.351 ----- -2.366 -0.774 ----- RESID 19 (L): ----- -0.618 ----- 0.911 -7.076 0.647 RESID 20 (T): ----- -0.107 ----- -2.108 -3.096 0.156 RESID 21 (C): ----- -0.469 ----- -5.534 10.810 -0.996 RESID 22 (I): ----- -0.023 ----- -4.077 -2.506 -0.434 RESID 23 (P): ----- 0.196 ----- -1.907 -0.885 ----- RESID 24 (G): ----- ----- ----- -0.627 ----- -0.143 RESID 25 (D): ----- 0.263 ----- -4.495 -5.305 0.067 RESID 26 (P): ----- -0.086 ----- -2.093 -0.693 ----- RESID 27 (Y): ----- 0.428 ----- -2.311 -3.346 -0.278 RESID 28 (G): ----- ----- ----- -0.684 ----- -0.815 RESID 29 (I): ----- -0.346 ----- -1.029 -2.959 0.317 RESID 30 (C): ----- 0.182 ----- -5.883 13.568 -0.175 RESID 31 (Y): ----- 0.277 ----- -1.910 -0.789 0.101 RESID 32 (I): ----- 0.088 ----- -2.216 -1.972 -0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 35 Average Difference: 0.059 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.644 ppm Count: 31 Average Difference: 2.882 +/- 2.266 ppm DATA CS_STAT_INFO CB RMS: 6.631 ppm Count: 27 Average Difference: 0.145 +/- 6.756 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 25 Average Difference: 0.124 +/- 0.552 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.552 0.050 RESID 2 (P): CA 59.988 59.988 62.748 -2.760 RESID 2 (P): CB 30.240 30.240 33.544 -3.304 RESID 3 (G): CA 39.407 39.407 44.307 -4.900 RESID 3 (G): H 7.939 7.939 7.535 0.404 RESID 4 (E): HA 3.715 3.715 4.156 -0.441 RESID 4 (E): CA 54.643 54.643 56.968 -2.325 RESID 4 (E): CB 25.585 25.585 29.113 -3.528 RESID 4 (E): H 8.370 8.370 8.305 0.065 RESID 5 (G): CA 42.814 42.814 45.013 -2.199 RESID 5 (G): H 9.299 9.299 8.338 0.961 RESID 6 (E): HA 4.595 4.595 4.466 0.129 RESID 6 (E): CA 51.665 51.665 54.020 -2.354 RESID 6 (E): CB 28.052 28.052 33.329 -5.277 RESID 6 (E): H 7.885 7.885 7.696 0.189 RESID 7 (E): HA 4.874 4.874 4.959 -0.085 RESID 7 (E): CA 53.661 53.661 56.054 -2.393 RESID 7 (E): CB 26.477 26.477 30.392 -3.915 RESID 7 (E): H 8.444 8.444 8.550 -0.106 RESID 8 (C): HA 5.181 5.181 4.954 0.227 RESID 8 (C): CA 50.716 50.716 55.607 -4.891 RESID 8 (C): CB 48.652 48.652 30.786 17.866 RESID 8 (C): H 8.627 8.627 8.827 -0.200 RESID 9 (D): HA 5.258 5.258 4.950 0.308 RESID 9 (D): CA 49.407 49.407 52.420 -3.013 RESID 9 (D): CB 37.877 37.877 44.540 -6.663 RESID 9 (D): H 7.775 7.775 8.746 -0.971 RESID 10 (V): HA 3.610 3.610 4.330 -0.720 RESID 10 (V): CA 63.207 63.207 62.666 0.541 RESID 10 (V): CB 29.274 29.274 32.001 -2.727 RESID 10 (V): H 8.711 8.711 7.816 0.895 RESID 11 (E): HA 4.237 4.237 4.294 -0.057 RESID 11 (E): CA 54.217 54.217 58.354 -4.137 RESID 11 (E): CB 26.488 26.488 31.228 -4.740 RESID 11 (E): H 7.332 7.332 8.069 -0.737 RESID 12 (F): HA 4.798 4.798 4.769 0.029 RESID 12 (F): CA 55.836 55.836 57.594 -1.758 RESID 12 (F): CB 39.352 39.352 39.455 -0.103 RESID 12 (F): H 6.986 6.986 7.412 -0.426 RESID 13 (N): HA 5.254 5.254 5.192 0.062 RESID 13 (N): CA 48.886 48.886 49.876 -0.990 RESID 13 (N): CB 36.090 36.090 38.912 -2.822 RESID 13 (N): H 8.577 8.577 7.907 0.670 RESID 14 (P): HA 4.144 4.144 4.765 -0.621 RESID 14 (P): CA 60.036 60.036 62.386 -2.350 RESID 14 (P): CB 29.402 29.402 32.996 -3.594 RESID 15 (C): HA 4.414 4.414 4.445 -0.031 RESID 15 (C): CA 53.245 53.245 59.526 -6.281 RESID 15 (C): CB 40.022 40.022 26.505 13.517 RESID 15 (C): H 7.281 7.281 8.310 -1.029 RESID 16 (C): HA 4.818 4.818 4.626 0.192 RESID 16 (C): CA 49.737 49.737 60.598 -10.861 RESID 16 (C): CB 35.241 35.241 25.623 9.618 RESID 16 (C): H 8.779 8.779 8.759 0.020 RESID 17 (P): HA 4.929 4.929 4.711 0.218 RESID 17 (P): CA 58.845 58.845 61.539 -2.694 RESID 17 (P): CB 28.075 28.075 30.762 -2.687 RESID 18 (P): HA 4.802 4.802 4.452 0.350 RESID 18 (P): CA 61.052 61.052 63.416 -2.364 RESID 18 (P): CB 28.734 28.734 29.509 -0.775 RESID 19 (L): HA 4.372 4.372 4.977 -0.605 RESID 19 (L): CA 53.837 53.837 53.065 0.772 RESID 19 (L): CB 39.006 39.006 45.882 -6.876 RESID 19 (L): H 8.755 8.755 8.082 0.673 RESID 20 (T): HA 4.512 4.512 4.592 -0.080 RESID 20 (T): CA 58.332 58.332 60.814 -2.482 RESID 20 (T): CB 68.291 68.291 71.653 -3.362 RESID 20 (T): H 8.861 8.861 8.698 0.163 RESID 21 (C): HA 4.712 4.712 5.203 -0.491 RESID 21 (C): CA 52.354 52.354 57.895 -5.541 RESID 21 (C): CB 37.262 37.262 26.462 10.800 RESID 21 (C): H 7.977 7.977 8.931 -0.954 RESID 22 (I): HA 4.666 4.666 4.690 -0.024 RESID 22 (I): CA 54.711 54.711 58.784 -4.073 RESID 22 (I): CB 38.249 38.249 40.753 -2.504 RESID 22 (I): H 8.810 8.810 9.251 -0.440 RESID 23 (P): HA 4.613 4.613 4.417 0.196 RESID 23 (P): CA 61.797 61.797 63.712 -1.915 RESID 23 (P): CB 31.468 31.468 32.351 -0.883 RESID 24 (G): CA 44.548 44.548 45.109 -0.561 RESID 24 (G): H 7.893 7.893 7.963 -0.070 RESID 25 (D): HA 5.109 5.109 4.831 0.278 RESID 25 (D): CA 48.178 48.178 52.622 -4.444 RESID 25 (D): CB 35.945 35.945 41.435 -5.490 RESID 25 (D): H 7.766 7.766 7.737 0.029 RESID 26 (P): HA 4.292 4.292 4.411 -0.119 RESID 26 (P): CA 60.921 60.921 63.382 -2.461 RESID 26 (P): CB 31.683 31.683 32.308 -0.625 RESID 27 (Y): HA 5.461 5.461 5.020 0.441 RESID 27 (Y): CA 54.906 54.906 57.230 -2.324 RESID 27 (Y): CB 37.815 37.815 41.146 -3.331 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.857 -0.660 RESID 28 (G): H 8.322 8.322 9.144 -0.822 RESID 29 (I): HA 4.764 4.764 5.110 -0.346 RESID 29 (I): CA 56.225 56.225 57.243 -1.018 RESID 29 (I): CB 38.513 38.513 41.452 -2.939 RESID 29 (I): H 8.680 8.680 8.360 0.320 RESID 30 (C): HA 5.216 5.216 5.025 0.191 RESID 30 (C): CA 52.790 52.790 58.683 -5.893 RESID 30 (C): CB 39.006 39.006 25.436 13.570 RESID 30 (C): H 8.129 8.129 8.304 -0.175 RESID 31 (Y): HA 4.970 4.970 4.777 0.193 RESID 31 (Y): CA 54.809 54.809 56.670 -1.861 RESID 31 (Y): CB 40.611 40.611 41.631 -1.020 RESID 31 (Y): H 9.355 9.355 9.249 0.106 RESID 32 (I): HA 4.413 4.413 4.326 0.087 RESID 32 (I): CA 58.102 58.102 60.291 -2.189 RESID 32 (I): CB 36.849 36.849 38.842 -1.993 RESID 32 (I): H 8.084 8.084 8.544 -0.460 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.900 ----- 0.404 RESID 4 (E): ----- -0.441 ----- -2.325 -3.528 0.065 RESID 5 (G): ----- ----- ----- -2.199 ----- 0.961 RESID 6 (E): ----- 0.129 ----- -2.354 -5.277 0.189 RESID 7 (E): ----- -0.085 ----- -2.393 -3.915 -0.106 RESID 8 (C): ----- 0.227 ----- -4.891 17.866 -0.200 RESID 9 (D): ----- 0.308 ----- -3.013 -6.663 -0.971 RESID 10 (V): ----- -0.720 ----- 0.541 -2.727 0.895 RESID 11 (E): ----- -0.057 ----- -4.137 -4.740 -0.737 RESID 12 (F): ----- 0.029 ----- -1.758 -0.103 -0.426 RESID 13 (N): ----- 0.062 ----- -0.990 -2.822 0.670 RESID 14 (P): ----- -0.621 ----- -2.350 -3.594 ----- RESID 15 (C): ----- -0.031 ----- -6.281 13.517 -1.029 RESID 16 (C): ----- 0.192 ----- -10.861 9.618 0.020 RESID 17 (P): ----- 0.218 ----- -2.694 -2.687 ----- RESID 18 (P): ----- 0.350 ----- -2.364 -0.775 ----- RESID 19 (L): ----- -0.605 ----- 0.772 -6.876 0.673 RESID 20 (T): ----- -0.080 ----- -2.482 -3.362 0.163 RESID 21 (C): ----- -0.491 ----- -5.541 10.800 -0.954 RESID 22 (I): ----- -0.024 ----- -4.073 -2.504 -0.440 RESID 23 (P): ----- 0.196 ----- -1.915 -0.883 ----- RESID 24 (G): ----- ----- ----- -0.561 ----- -0.070 RESID 25 (D): ----- 0.278 ----- -4.444 -5.490 0.029 RESID 26 (P): ----- -0.119 ----- -2.461 -0.625 ----- RESID 27 (Y): ----- 0.441 ----- -2.324 -3.331 -0.277 RESID 28 (G): ----- ----- ----- -0.660 ----- -0.822 RESID 29 (I): ----- -0.346 ----- -1.018 -2.939 0.320 RESID 30 (C): ----- 0.191 ----- -5.893 13.570 -0.175 RESID 31 (Y): ----- 0.193 ----- -1.861 -1.020 0.106 RESID 32 (I): ----- 0.087 ----- -2.189 -1.993 -0.460 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 35 Average Difference: 0.055 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.668 ppm Count: 31 Average Difference: 2.916 +/- 2.263 ppm DATA CS_STAT_INFO CB RMS: 6.627 ppm Count: 27 Average Difference: 0.140 +/- 6.751 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 25 Average Difference: 0.087 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.534 0.068 RESID 2 (P): CA 59.988 59.988 62.746 -2.758 RESID 2 (P): CB 30.240 30.240 33.362 -3.123 RESID 3 (G): CA 39.407 39.407 44.492 -5.085 RESID 3 (G): H 7.939 7.939 8.175 -0.236 RESID 4 (E): HA 3.715 3.715 4.280 -0.565 RESID 4 (E): CA 54.643 54.643 56.144 -1.501 RESID 4 (E): CB 25.585 25.585 29.636 -4.051 RESID 4 (E): H 8.370 8.370 8.402 -0.032 RESID 5 (G): CA 42.814 42.814 44.980 -2.166 RESID 5 (G): H 9.299 9.299 8.371 0.928 RESID 6 (E): HA 4.595 4.595 4.449 0.146 RESID 6 (E): CA 51.665 51.665 54.134 -2.469 RESID 6 (E): CB 28.052 28.052 33.239 -5.187 RESID 6 (E): H 7.885 7.885 7.838 0.047 RESID 7 (E): HA 4.874 4.874 5.043 -0.169 RESID 7 (E): CA 53.661 53.661 56.026 -2.365 RESID 7 (E): CB 26.477 26.477 30.331 -3.854 RESID 7 (E): H 8.444 8.444 8.552 -0.108 RESID 8 (C): HA 5.181 5.181 4.926 0.255 RESID 8 (C): CA 50.716 50.716 55.605 -4.889 RESID 8 (C): CB 48.652 48.652 30.487 18.165 RESID 8 (C): H 8.627 8.627 8.947 -0.320 RESID 9 (D): HA 5.258 5.258 5.109 0.149 RESID 9 (D): CA 49.407 49.407 52.251 -2.844 RESID 9 (D): CB 37.877 37.877 44.591 -6.714 RESID 9 (D): H 7.775 7.775 8.622 -0.847 RESID 10 (V): HA 3.610 3.610 4.350 -0.740 RESID 10 (V): CA 63.207 63.207 62.233 0.974 RESID 10 (V): CB 29.274 29.274 31.410 -2.136 RESID 10 (V): H 8.711 8.711 7.745 0.966 RESID 11 (E): HA 4.237 4.237 4.336 -0.099 RESID 11 (E): CA 54.217 54.217 57.903 -3.686 RESID 11 (E): CB 26.488 26.488 31.742 -5.254 RESID 11 (E): H 7.332 7.332 7.975 -0.643 RESID 12 (F): HA 4.798 4.798 4.796 0.001 RESID 12 (F): CA 55.836 55.836 57.424 -1.588 RESID 12 (F): CB 39.352 39.352 39.552 -0.200 RESID 12 (F): H 6.986 6.986 7.374 -0.388 RESID 13 (N): HA 5.254 5.254 5.181 0.073 RESID 13 (N): CA 48.886 48.886 49.900 -1.014 RESID 13 (N): CB 36.090 36.090 39.018 -2.928 RESID 13 (N): H 8.577 8.577 7.897 0.680 RESID 14 (P): HA 4.144 4.144 4.723 -0.579 RESID 14 (P): CA 60.036 60.036 62.549 -2.513 RESID 14 (P): CB 29.402 29.402 33.173 -3.771 RESID 15 (C): HA 4.414 4.414 4.449 -0.035 RESID 15 (C): CA 53.245 53.245 59.527 -6.282 RESID 15 (C): CB 40.022 40.022 27.632 12.390 RESID 15 (C): H 7.281 7.281 8.342 -1.061 RESID 16 (C): HA 4.818 4.818 4.651 0.167 RESID 16 (C): CA 49.737 49.737 60.251 -10.514 RESID 16 (C): CB 35.241 35.241 25.674 9.567 RESID 16 (C): H 8.779 8.779 8.804 -0.025 RESID 17 (P): HA 4.929 4.929 4.729 0.200 RESID 17 (P): CA 58.845 58.845 61.473 -2.628 RESID 17 (P): CB 28.075 28.075 30.879 -2.804 RESID 18 (P): HA 4.802 4.802 4.473 0.329 RESID 18 (P): CA 61.052 61.052 63.310 -2.258 RESID 18 (P): CB 28.734 28.734 29.586 -0.852 RESID 19 (L): HA 4.372 4.372 4.896 -0.524 RESID 19 (L): CA 53.837 53.837 53.067 0.770 RESID 19 (L): CB 39.006 39.006 45.858 -6.852 RESID 19 (L): H 8.755 8.755 8.051 0.704 RESID 20 (T): HA 4.512 4.512 4.592 -0.080 RESID 20 (T): CA 58.332 58.332 60.969 -2.637 RESID 20 (T): CB 68.291 68.291 71.425 -3.134 RESID 20 (T): H 8.861 8.861 8.741 0.120 RESID 21 (C): HA 4.712 4.712 4.903 -0.191 RESID 21 (C): CA 52.354 52.354 58.014 -5.660 RESID 21 (C): CB 37.262 37.262 26.312 10.950 RESID 21 (C): H 7.977 7.977 8.957 -0.980 RESID 22 (I): HA 4.666 4.666 4.621 0.045 RESID 22 (I): CA 54.711 54.711 58.957 -4.246 RESID 22 (I): CB 38.249 38.249 40.722 -2.473 RESID 22 (I): H 8.810 8.810 9.270 -0.460 RESID 23 (P): HA 4.613 4.613 4.424 0.189 RESID 23 (P): CA 61.797 61.797 63.702 -1.905 RESID 23 (P): CB 31.468 31.468 32.318 -0.850 RESID 24 (G): CA 44.548 44.548 45.163 -0.615 RESID 24 (G): H 7.893 7.893 8.161 -0.268 RESID 25 (D): HA 5.109 5.109 4.927 0.182 RESID 25 (D): CA 48.178 48.178 52.783 -4.605 RESID 25 (D): CB 35.945 35.945 41.237 -5.292 RESID 25 (D): H 7.766 7.766 7.730 0.036 RESID 26 (P): HA 4.292 4.292 4.420 -0.128 RESID 26 (P): CA 60.921 60.921 63.018 -2.097 RESID 26 (P): CB 31.683 31.683 32.434 -0.750 RESID 27 (Y): HA 5.461 5.461 5.074 0.387 RESID 27 (Y): CA 54.906 54.906 57.010 -2.104 RESID 27 (Y): CB 37.815 37.815 41.348 -3.533 RESID 27 (Y): H 7.461 7.461 7.741 -0.280 RESID 28 (G): CA 44.197 44.197 45.339 -1.142 RESID 28 (G): H 8.322 8.322 9.019 -0.697 RESID 29 (I): HA 4.764 4.764 5.255 -0.491 RESID 29 (I): CA 56.225 56.225 57.255 -1.030 RESID 29 (I): CB 38.513 38.513 41.227 -2.713 RESID 29 (I): H 8.680 8.680 8.676 0.004 RESID 30 (C): HA 5.216 5.216 5.317 -0.101 RESID 30 (C): CA 52.790 52.790 58.082 -5.292 RESID 30 (C): CB 39.006 39.006 26.549 12.457 RESID 30 (C): H 8.129 8.129 8.191 -0.062 RESID 31 (Y): HA 4.970 4.970 4.727 0.243 RESID 31 (Y): CA 54.809 54.809 55.924 -1.115 RESID 31 (Y): CB 40.611 40.611 41.456 -0.845 RESID 31 (Y): H 9.355 9.355 9.352 0.003 RESID 32 (I): HA 4.413 4.413 4.314 0.099 RESID 32 (I): CA 58.102 58.102 59.977 -1.875 RESID 32 (I): CB 36.849 36.849 38.674 -1.825 RESID 32 (I): H 8.084 8.084 8.541 -0.457 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.085 ----- -0.236 RESID 4 (E): ----- -0.565 ----- -1.501 -4.051 -0.032 RESID 5 (G): ----- ----- ----- -2.166 ----- 0.928 RESID 6 (E): ----- 0.146 ----- -2.469 -5.187 0.047 RESID 7 (E): ----- -0.169 ----- -2.365 -3.854 -0.108 RESID 8 (C): ----- 0.255 ----- -4.889 18.165 -0.320 RESID 9 (D): ----- 0.149 ----- -2.844 -6.714 -0.847 RESID 10 (V): ----- -0.740 ----- 0.974 -2.136 0.966 RESID 11 (E): ----- -0.099 ----- -3.686 -5.254 -0.643 RESID 12 (F): ----- 0.001 ----- -1.588 -0.200 -0.388 RESID 13 (N): ----- 0.073 ----- -1.014 -2.928 0.680 RESID 14 (P): ----- -0.579 ----- -2.513 -3.771 ----- RESID 15 (C): ----- -0.035 ----- -6.282 12.390 -1.061 RESID 16 (C): ----- 0.167 ----- -10.514 9.567 -0.025 RESID 17 (P): ----- 0.200 ----- -2.628 -2.804 ----- RESID 18 (P): ----- 0.329 ----- -2.258 -0.852 ----- RESID 19 (L): ----- -0.524 ----- 0.770 -6.852 0.704 RESID 20 (T): ----- -0.080 ----- -2.637 -3.134 0.120 RESID 21 (C): ----- -0.191 ----- -5.660 10.950 -0.980 RESID 22 (I): ----- 0.045 ----- -4.246 -2.473 -0.460 RESID 23 (P): ----- 0.189 ----- -1.905 -0.850 ----- RESID 24 (G): ----- ----- ----- -0.615 ----- -0.268 RESID 25 (D): ----- 0.182 ----- -4.605 -5.292 0.036 RESID 26 (P): ----- -0.128 ----- -2.097 -0.750 ----- RESID 27 (Y): ----- 0.387 ----- -2.104 -3.533 -0.280 RESID 28 (G): ----- ----- ----- -1.142 ----- -0.697 RESID 29 (I): ----- -0.491 ----- -1.030 -2.713 0.004 RESID 30 (C): ----- -0.101 ----- -5.292 12.457 -0.062 RESID 31 (Y): ----- 0.243 ----- -1.115 -0.845 0.003 RESID 32 (I): ----- 0.099 ----- -1.875 -1.825 -0.457 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 35 Average Difference: 0.069 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.580 ppm Count: 31 Average Difference: 2.811 +/- 2.253 ppm DATA CS_STAT_INFO CB RMS: 6.506 ppm Count: 27 Average Difference: 0.208 +/- 6.626 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 25 Average Difference: 0.135 +/- 0.537 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.556 0.046 RESID 2 (P): CA 59.988 59.988 62.715 -2.727 RESID 2 (P): CB 30.240 30.240 33.463 -3.223 RESID 3 (G): CA 39.407 39.407 44.034 -4.627 RESID 3 (G): H 7.939 7.939 8.205 -0.266 RESID 4 (E): HA 3.715 3.715 4.104 -0.389 RESID 4 (E): CA 54.643 54.643 57.072 -2.429 RESID 4 (E): CB 25.585 25.585 29.480 -3.895 RESID 4 (E): H 8.370 8.370 8.417 -0.047 RESID 5 (G): CA 42.814 42.814 44.964 -2.150 RESID 5 (G): H 9.299 9.299 8.384 0.915 RESID 6 (E): HA 4.595 4.595 4.474 0.121 RESID 6 (E): CA 51.665 51.665 54.080 -2.415 RESID 6 (E): CB 28.052 28.052 33.247 -5.195 RESID 6 (E): H 7.885 7.885 7.689 0.196 RESID 7 (E): HA 4.874 4.874 4.586 0.288 RESID 7 (E): CA 53.661 53.661 56.398 -2.736 RESID 7 (E): CB 26.477 26.477 30.422 -3.945 RESID 7 (E): H 8.444 8.444 8.554 -0.110 RESID 8 (C): HA 5.181 5.181 4.953 0.228 RESID 8 (C): CA 50.716 50.716 55.241 -4.525 RESID 8 (C): CB 48.652 48.652 30.164 18.488 RESID 8 (C): H 8.627 8.627 9.101 -0.474 RESID 9 (D): HA 5.258 5.258 4.929 0.329 RESID 9 (D): CA 49.407 49.407 53.184 -3.777 RESID 9 (D): CB 37.877 37.877 43.264 -5.387 RESID 9 (D): H 7.775 7.775 8.812 -1.037 RESID 10 (V): HA 3.610 3.610 4.062 -0.452 RESID 10 (V): CA 63.207 63.207 63.635 -0.428 RESID 10 (V): CB 29.274 29.274 31.731 -2.457 RESID 10 (V): H 8.711 8.711 8.014 0.697 RESID 11 (E): HA 4.237 4.237 4.300 -0.063 RESID 11 (E): CA 54.217 54.217 57.668 -3.451 RESID 11 (E): CB 26.488 26.488 30.398 -3.910 RESID 11 (E): H 7.332 7.332 8.203 -0.871 RESID 12 (F): HA 4.798 4.798 4.938 -0.140 RESID 12 (F): CA 55.836 55.836 57.679 -1.843 RESID 12 (F): CB 39.352 39.352 40.078 -0.725 RESID 12 (F): H 6.986 6.986 7.528 -0.542 RESID 13 (N): HA 5.254 5.254 5.123 0.131 RESID 13 (N): CA 48.886 48.886 50.542 -1.656 RESID 13 (N): CB 36.090 36.090 39.218 -3.128 RESID 13 (N): H 8.577 8.577 7.932 0.645 RESID 14 (P): HA 4.144 4.144 4.742 -0.598 RESID 14 (P): CA 60.036 60.036 62.415 -2.379 RESID 14 (P): CB 29.402 29.402 32.958 -3.556 RESID 15 (C): HA 4.414 4.414 4.444 -0.030 RESID 15 (C): CA 53.245 53.245 59.587 -6.342 RESID 15 (C): CB 40.022 40.022 26.397 13.625 RESID 15 (C): H 7.281 7.281 8.312 -1.031 RESID 16 (C): HA 4.818 4.818 4.624 0.194 RESID 16 (C): CA 49.737 49.737 60.586 -10.848 RESID 16 (C): CB 35.241 35.241 25.609 9.632 RESID 16 (C): H 8.779 8.779 8.760 0.019 RESID 17 (P): HA 4.929 4.929 4.702 0.227 RESID 17 (P): CA 58.845 58.845 61.577 -2.732 RESID 17 (P): CB 28.075 28.075 30.775 -2.700 RESID 18 (P): HA 4.802 4.802 4.454 0.348 RESID 18 (P): CA 61.052 61.052 63.417 -2.365 RESID 18 (P): CB 28.734 28.734 29.506 -0.772 RESID 19 (L): HA 4.372 4.372 4.986 -0.614 RESID 19 (L): CA 53.837 53.837 53.083 0.754 RESID 19 (L): CB 39.006 39.006 45.891 -6.885 RESID 19 (L): H 8.755 8.755 8.069 0.686 RESID 20 (T): HA 4.512 4.512 4.589 -0.077 RESID 20 (T): CA 58.332 58.332 60.767 -2.435 RESID 20 (T): CB 68.291 68.291 71.708 -3.417 RESID 20 (T): H 8.861 8.861 8.563 0.298 RESID 21 (C): HA 4.712 4.712 5.128 -0.416 RESID 21 (C): CA 52.354 52.354 57.726 -5.372 RESID 21 (C): CB 37.262 37.262 26.427 10.835 RESID 21 (C): H 7.977 7.977 8.917 -0.940 RESID 22 (I): HA 4.666 4.666 4.705 -0.039 RESID 22 (I): CA 54.711 54.711 58.700 -3.989 RESID 22 (I): CB 38.249 38.249 40.700 -2.451 RESID 22 (I): H 8.810 8.810 9.255 -0.445 RESID 23 (P): HA 4.613 4.613 4.404 0.209 RESID 23 (P): CA 61.797 61.797 63.874 -2.077 RESID 23 (P): CB 31.468 31.468 32.306 -0.838 RESID 24 (G): CA 44.548 44.548 45.194 -0.646 RESID 24 (G): H 7.893 7.893 7.913 -0.020 RESID 25 (D): HA 5.109 5.109 4.833 0.276 RESID 25 (D): CA 48.178 48.178 52.396 -4.218 RESID 25 (D): CB 35.945 35.945 41.467 -5.522 RESID 25 (D): H 7.766 7.766 7.727 0.039 RESID 26 (P): HA 4.292 4.292 4.377 -0.085 RESID 26 (P): CA 60.921 60.921 63.344 -2.423 RESID 26 (P): CB 31.683 31.683 32.099 -0.416 RESID 27 (Y): HA 5.461 5.461 4.668 0.793 RESID 27 (Y): CA 54.906 54.906 57.685 -2.779 RESID 27 (Y): CB 37.815 37.815 40.493 -2.678 RESID 27 (Y): H 7.461 7.461 7.650 -0.189 RESID 28 (G): CA 44.197 44.197 44.514 -0.317 RESID 28 (G): H 8.322 8.322 9.117 -0.795 RESID 29 (I): HA 4.764 4.764 4.969 -0.205 RESID 29 (I): CA 56.225 56.225 57.174 -0.949 RESID 29 (I): CB 38.513 38.513 41.268 -2.755 RESID 29 (I): H 8.680 8.680 8.419 0.261 RESID 30 (C): HA 5.216 5.216 5.024 0.192 RESID 30 (C): CA 52.790 52.790 58.758 -5.968 RESID 30 (C): CB 39.006 39.006 25.299 13.707 RESID 30 (C): H 8.129 8.129 8.254 -0.125 RESID 31 (Y): HA 4.970 4.970 4.702 0.268 RESID 31 (Y): CA 54.809 54.809 56.710 -1.901 RESID 31 (Y): CB 40.611 40.611 41.506 -0.895 RESID 31 (Y): H 9.355 9.355 9.211 0.144 RESID 32 (I): HA 4.413 4.413 4.320 0.093 RESID 32 (I): CA 58.102 58.102 60.412 -2.310 RESID 32 (I): CB 36.849 36.849 38.836 -1.987 RESID 32 (I): H 8.084 8.084 8.553 -0.469 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.627 ----- -0.266 RESID 4 (E): ----- -0.389 ----- -2.429 -3.895 -0.047 RESID 5 (G): ----- ----- ----- -2.150 ----- 0.915 RESID 6 (E): ----- 0.121 ----- -2.415 -5.195 0.196 RESID 7 (E): ----- 0.288 ----- -2.736 -3.945 -0.110 RESID 8 (C): ----- 0.228 ----- -4.525 18.488 -0.474 RESID 9 (D): ----- 0.329 ----- -3.777 -5.387 -1.037 RESID 10 (V): ----- -0.452 ----- -0.428 -2.457 0.697 RESID 11 (E): ----- -0.063 ----- -3.451 -3.910 -0.871 RESID 12 (F): ----- -0.140 ----- -1.843 -0.725 -0.542 RESID 13 (N): ----- 0.131 ----- -1.656 -3.128 0.645 RESID 14 (P): ----- -0.598 ----- -2.379 -3.556 ----- RESID 15 (C): ----- -0.030 ----- -6.342 13.625 -1.031 RESID 16 (C): ----- 0.194 ----- -10.848 9.632 0.019 RESID 17 (P): ----- 0.227 ----- -2.732 -2.700 ----- RESID 18 (P): ----- 0.348 ----- -2.365 -0.772 ----- RESID 19 (L): ----- -0.614 ----- 0.754 -6.885 0.686 RESID 20 (T): ----- -0.077 ----- -2.435 -3.417 0.298 RESID 21 (C): ----- -0.416 ----- -5.372 10.835 -0.940 RESID 22 (I): ----- -0.039 ----- -3.989 -2.451 -0.445 RESID 23 (P): ----- 0.209 ----- -2.077 -0.838 ----- RESID 24 (G): ----- ----- ----- -0.646 ----- -0.020 RESID 25 (D): ----- 0.276 ----- -4.218 -5.522 0.039 RESID 26 (P): ----- -0.085 ----- -2.423 -0.416 ----- RESID 27 (Y): ----- 0.793 ----- -2.779 -2.678 -0.189 RESID 28 (G): ----- ----- ----- -0.317 ----- -0.795 RESID 29 (I): ----- -0.205 ----- -0.949 -2.755 0.261 RESID 30 (C): ----- 0.192 ----- -5.968 13.707 -0.125 RESID 31 (Y): ----- 0.268 ----- -1.901 -0.895 0.144 RESID 32 (I): ----- 0.093 ----- -2.310 -1.987 -0.469 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 35 Average Difference: 0.027 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.660 ppm Count: 31 Average Difference: 2.970 +/- 2.174 ppm DATA CS_STAT_INFO CB RMS: 6.641 ppm Count: 27 Average Difference: 0.017 +/- 6.767 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 25 Average Difference: 0.138 +/- 0.557 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.602 -0.000 RESID 2 (P): CA 59.988 59.988 62.754 -2.766 RESID 2 (P): CB 30.240 30.240 33.323 -3.083 RESID 3 (G): CA 39.407 39.407 44.222 -4.815 RESID 3 (G): H 7.939 7.939 8.155 -0.216 RESID 4 (E): HA 3.715 3.715 4.085 -0.370 RESID 4 (E): CA 54.643 54.643 57.254 -2.611 RESID 4 (E): CB 25.585 25.585 29.412 -3.827 RESID 4 (E): H 8.370 8.370 8.330 0.040 RESID 5 (G): CA 42.814 42.814 45.055 -2.241 RESID 5 (G): H 9.299 9.299 8.433 0.866 RESID 6 (E): HA 4.595 4.595 4.518 0.077 RESID 6 (E): CA 51.665 51.665 54.298 -2.633 RESID 6 (E): CB 28.052 28.052 33.260 -5.208 RESID 6 (E): H 7.885 7.885 7.696 0.189 RESID 7 (E): HA 4.874 4.874 4.979 -0.105 RESID 7 (E): CA 53.661 53.661 56.048 -2.387 RESID 7 (E): CB 26.477 26.477 30.346 -3.869 RESID 7 (E): H 8.444 8.444 8.559 -0.115 RESID 8 (C): HA 5.181 5.181 4.964 0.217 RESID 8 (C): CA 50.716 50.716 55.656 -4.940 RESID 8 (C): CB 48.652 48.652 30.762 17.890 RESID 8 (C): H 8.627 8.627 8.769 -0.142 RESID 9 (D): HA 5.258 5.258 5.111 0.147 RESID 9 (D): CA 49.407 49.407 52.363 -2.956 RESID 9 (D): CB 37.877 37.877 44.589 -6.712 RESID 9 (D): H 7.775 7.775 8.824 -1.049 RESID 10 (V): HA 3.610 3.610 4.339 -0.729 RESID 10 (V): CA 63.207 63.207 62.563 0.644 RESID 10 (V): CB 29.274 29.274 31.463 -2.189 RESID 10 (V): H 8.711 8.711 7.812 0.899 RESID 11 (E): HA 4.237 4.237 4.288 -0.051 RESID 11 (E): CA 54.217 54.217 58.295 -4.078 RESID 11 (E): CB 26.488 26.488 31.263 -4.775 RESID 11 (E): H 7.332 7.332 8.092 -0.760 RESID 12 (F): HA 4.798 4.798 4.768 0.030 RESID 12 (F): CA 55.836 55.836 57.601 -1.765 RESID 12 (F): CB 39.352 39.352 39.442 -0.090 RESID 12 (F): H 6.986 6.986 7.431 -0.445 RESID 13 (N): HA 5.254 5.254 5.191 0.063 RESID 13 (N): CA 48.886 48.886 49.882 -0.996 RESID 13 (N): CB 36.090 36.090 38.910 -2.820 RESID 13 (N): H 8.577 8.577 7.912 0.665 RESID 14 (P): HA 4.144 4.144 4.772 -0.628 RESID 14 (P): CA 60.036 60.036 62.380 -2.344 RESID 14 (P): CB 29.402 29.402 33.008 -3.606 RESID 15 (C): HA 4.414 4.414 4.447 -0.033 RESID 15 (C): CA 53.245 53.245 59.533 -6.288 RESID 15 (C): CB 40.022 40.022 26.477 13.545 RESID 15 (C): H 7.281 7.281 8.309 -1.028 RESID 16 (C): HA 4.818 4.818 4.625 0.193 RESID 16 (C): CA 49.737 49.737 60.583 -10.846 RESID 16 (C): CB 35.241 35.241 25.621 9.620 RESID 16 (C): H 8.779 8.779 8.764 0.015 RESID 17 (P): HA 4.929 4.929 4.709 0.220 RESID 17 (P): CA 58.845 58.845 61.541 -2.696 RESID 17 (P): CB 28.075 28.075 30.775 -2.700 RESID 18 (P): HA 4.802 4.802 4.453 0.349 RESID 18 (P): CA 61.052 61.052 63.410 -2.358 RESID 18 (P): CB 28.734 28.734 29.519 -0.785 RESID 19 (L): HA 4.372 4.372 4.957 -0.585 RESID 19 (L): CA 53.837 53.837 53.019 0.818 RESID 19 (L): CB 39.006 39.006 45.991 -6.985 RESID 19 (L): H 8.755 8.755 8.166 0.589 RESID 20 (T): HA 4.512 4.512 4.593 -0.081 RESID 20 (T): CA 58.332 58.332 60.758 -2.426 RESID 20 (T): CB 68.291 68.291 71.635 -3.344 RESID 20 (T): H 8.861 8.861 8.923 -0.062 RESID 21 (C): HA 4.712 4.712 5.153 -0.441 RESID 21 (C): CA 52.354 52.354 58.040 -5.686 RESID 21 (C): CB 37.262 37.262 26.623 10.639 RESID 21 (C): H 7.977 7.977 8.951 -0.974 RESID 22 (I): HA 4.666 4.666 4.682 -0.016 RESID 22 (I): CA 54.711 54.711 58.795 -4.084 RESID 22 (I): CB 38.249 38.249 40.747 -2.498 RESID 22 (I): H 8.810 8.810 9.311 -0.501 RESID 23 (P): HA 4.613 4.613 4.410 0.203 RESID 23 (P): CA 61.797 61.797 63.754 -1.957 RESID 23 (P): CB 31.468 31.468 32.327 -0.859 RESID 24 (G): CA 44.548 44.548 45.163 -0.615 RESID 24 (G): H 7.893 7.893 8.113 -0.220 RESID 25 (D): HA 5.109 5.109 4.886 0.223 RESID 25 (D): CA 48.178 48.178 52.115 -3.937 RESID 25 (D): CB 35.945 35.945 40.663 -4.718 RESID 25 (D): H 7.766 7.766 7.651 0.115 RESID 26 (P): HA 4.292 4.292 4.350 -0.058 RESID 26 (P): CA 60.921 60.921 62.997 -2.076 RESID 26 (P): CB 31.683 31.683 32.680 -0.997 RESID 27 (Y): HA 5.461 5.461 5.158 0.303 RESID 27 (Y): CA 54.906 54.906 57.125 -2.219 RESID 27 (Y): CB 37.815 37.815 41.510 -3.695 RESID 27 (Y): H 7.461 7.461 7.479 -0.018 RESID 28 (G): CA 44.197 44.197 44.954 -0.757 RESID 28 (G): H 8.322 8.322 9.094 -0.772 RESID 29 (I): HA 4.764 4.764 5.145 -0.381 RESID 29 (I): CA 56.225 56.225 57.273 -1.048 RESID 29 (I): CB 38.513 38.513 41.517 -3.004 RESID 29 (I): H 8.680 8.680 8.376 0.304 RESID 30 (C): HA 5.216 5.216 5.049 0.167 RESID 30 (C): CA 52.790 52.790 58.660 -5.870 RESID 30 (C): CB 39.006 39.006 25.444 13.562 RESID 30 (C): H 8.129 8.129 8.319 -0.190 RESID 31 (Y): HA 4.970 4.970 4.720 0.250 RESID 31 (Y): CA 54.809 54.809 56.562 -1.753 RESID 31 (Y): CB 40.611 40.611 41.428 -0.817 RESID 31 (Y): H 9.355 9.355 9.331 0.024 RESID 32 (I): HA 4.413 4.413 4.355 0.058 RESID 32 (I): CA 58.102 58.102 60.526 -2.424 RESID 32 (I): CB 36.849 36.849 39.020 -2.171 RESID 32 (I): H 8.084 8.084 8.579 -0.495 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.815 ----- -0.216 RESID 4 (E): ----- -0.370 ----- -2.611 -3.827 0.040 RESID 5 (G): ----- ----- ----- -2.241 ----- 0.866 RESID 6 (E): ----- 0.077 ----- -2.633 -5.208 0.189 RESID 7 (E): ----- -0.105 ----- -2.387 -3.869 -0.115 RESID 8 (C): ----- 0.217 ----- -4.940 17.890 -0.142 RESID 9 (D): ----- 0.147 ----- -2.956 -6.712 -1.049 RESID 10 (V): ----- -0.729 ----- 0.644 -2.189 0.899 RESID 11 (E): ----- -0.051 ----- -4.078 -4.775 -0.760 RESID 12 (F): ----- 0.030 ----- -1.765 -0.090 -0.445 RESID 13 (N): ----- 0.063 ----- -0.996 -2.820 0.665 RESID 14 (P): ----- -0.628 ----- -2.344 -3.606 ----- RESID 15 (C): ----- -0.033 ----- -6.288 13.545 -1.028 RESID 16 (C): ----- 0.193 ----- -10.846 9.620 0.015 RESID 17 (P): ----- 0.220 ----- -2.696 -2.700 ----- RESID 18 (P): ----- 0.349 ----- -2.358 -0.785 ----- RESID 19 (L): ----- -0.585 ----- 0.818 -6.985 0.589 RESID 20 (T): ----- -0.081 ----- -2.426 -3.344 -0.062 RESID 21 (C): ----- -0.441 ----- -5.686 10.639 -0.974 RESID 22 (I): ----- -0.016 ----- -4.084 -2.498 -0.501 RESID 23 (P): ----- 0.203 ----- -1.957 -0.859 ----- RESID 24 (G): ----- ----- ----- -0.615 ----- -0.220 RESID 25 (D): ----- 0.223 ----- -3.937 -4.718 0.115 RESID 26 (P): ----- -0.058 ----- -2.076 -0.997 ----- RESID 27 (Y): ----- 0.303 ----- -2.219 -3.695 -0.018 RESID 28 (G): ----- ----- ----- -0.757 ----- -0.772 RESID 29 (I): ----- -0.381 ----- -1.048 -3.004 0.304 RESID 30 (C): ----- 0.167 ----- -5.870 13.562 -0.190 RESID 31 (Y): ----- 0.250 ----- -1.753 -0.817 0.024 RESID 32 (I): ----- 0.058 ----- -2.424 -2.171 -0.495 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 35 Average Difference: 0.072 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.658 ppm Count: 31 Average Difference: 2.907 +/- 2.257 ppm DATA CS_STAT_INFO CB RMS: 6.609 ppm Count: 27 Average Difference: 0.129 +/- 6.733 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 25 Average Difference: 0.131 +/- 0.548 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.555 0.047 RESID 2 (P): CA 59.988 59.988 62.715 -2.727 RESID 2 (P): CB 30.240 30.240 33.461 -3.221 RESID 3 (G): CA 39.407 39.407 44.040 -4.633 RESID 3 (G): H 7.939 7.939 8.205 -0.266 RESID 4 (E): HA 3.715 3.715 4.106 -0.391 RESID 4 (E): CA 54.643 54.643 57.062 -2.418 RESID 4 (E): CB 25.585 25.585 29.479 -3.893 RESID 4 (E): H 8.370 8.370 8.417 -0.047 RESID 5 (G): CA 42.814 42.814 44.963 -2.149 RESID 5 (G): H 9.299 9.299 8.383 0.916 RESID 6 (E): HA 4.595 4.595 4.474 0.121 RESID 6 (E): CA 51.665 51.665 54.078 -2.413 RESID 6 (E): CB 28.052 28.052 33.250 -5.198 RESID 6 (E): H 7.885 7.885 7.690 0.195 RESID 7 (E): HA 4.874 4.874 4.582 0.292 RESID 7 (E): CA 53.661 53.661 56.404 -2.744 RESID 7 (E): CB 26.477 26.477 30.420 -3.943 RESID 7 (E): H 8.444 8.444 8.554 -0.110 RESID 8 (C): HA 5.181 5.181 4.955 0.226 RESID 8 (C): CA 50.716 50.716 55.238 -4.522 RESID 8 (C): CB 48.652 48.652 30.146 18.506 RESID 8 (C): H 8.627 8.627 9.104 -0.477 RESID 9 (D): HA 5.258 5.258 4.915 0.343 RESID 9 (D): CA 49.407 49.407 53.090 -3.683 RESID 9 (D): CB 37.877 37.877 43.234 -5.357 RESID 9 (D): H 7.775 7.775 8.867 -1.092 RESID 10 (V): HA 3.610 3.610 4.082 -0.472 RESID 10 (V): CA 63.207 63.207 62.854 0.353 RESID 10 (V): CB 29.274 29.274 31.298 -2.024 RESID 10 (V): H 8.711 8.711 8.023 0.688 RESID 11 (E): HA 4.237 4.237 4.308 -0.071 RESID 11 (E): CA 54.217 54.217 57.690 -3.473 RESID 11 (E): CB 26.488 26.488 30.402 -3.914 RESID 11 (E): H 7.332 7.332 8.206 -0.874 RESID 12 (F): HA 4.798 4.798 4.937 -0.139 RESID 12 (F): CA 55.836 55.836 57.680 -1.844 RESID 12 (F): CB 39.352 39.352 40.075 -0.723 RESID 12 (F): H 6.986 6.986 7.527 -0.541 RESID 13 (N): HA 5.254 5.254 5.123 0.131 RESID 13 (N): CA 48.886 48.886 50.543 -1.657 RESID 13 (N): CB 36.090 36.090 39.215 -3.125 RESID 13 (N): H 8.577 8.577 7.932 0.645 RESID 14 (P): HA 4.144 4.144 4.739 -0.595 RESID 14 (P): CA 60.036 60.036 62.416 -2.380 RESID 14 (P): CB 29.402 29.402 32.957 -3.555 RESID 15 (C): HA 4.414 4.414 4.444 -0.030 RESID 15 (C): CA 53.245 53.245 59.586 -6.341 RESID 15 (C): CB 40.022 40.022 26.402 13.620 RESID 15 (C): H 7.281 7.281 8.311 -1.030 RESID 16 (C): HA 4.818 4.818 4.625 0.193 RESID 16 (C): CA 49.737 49.737 60.578 -10.841 RESID 16 (C): CB 35.241 35.241 25.612 9.629 RESID 16 (C): H 8.779 8.779 8.759 0.020 RESID 17 (P): HA 4.929 4.929 4.702 0.227 RESID 17 (P): CA 58.845 58.845 61.580 -2.735 RESID 17 (P): CB 28.075 28.075 30.777 -2.702 RESID 18 (P): HA 4.802 4.802 4.454 0.348 RESID 18 (P): CA 61.052 61.052 63.419 -2.367 RESID 18 (P): CB 28.734 28.734 29.507 -0.773 RESID 19 (L): HA 4.372 4.372 4.982 -0.610 RESID 19 (L): CA 53.837 53.837 53.085 0.752 RESID 19 (L): CB 39.006 39.006 45.899 -6.893 RESID 19 (L): H 8.755 8.755 8.069 0.686 RESID 20 (T): HA 4.512 4.512 4.589 -0.077 RESID 20 (T): CA 58.332 58.332 60.768 -2.436 RESID 20 (T): CB 68.291 68.291 71.705 -3.414 RESID 20 (T): H 8.861 8.861 8.555 0.306 RESID 21 (C): HA 4.712 4.712 5.125 -0.413 RESID 21 (C): CA 52.354 52.354 57.724 -5.370 RESID 21 (C): CB 37.262 37.262 26.423 10.839 RESID 21 (C): H 7.977 7.977 8.917 -0.940 RESID 22 (I): HA 4.666 4.666 4.706 -0.040 RESID 22 (I): CA 54.711 54.711 58.696 -3.985 RESID 22 (I): CB 38.249 38.249 40.702 -2.453 RESID 22 (I): H 8.810 8.810 9.257 -0.447 RESID 23 (P): HA 4.613 4.613 4.403 0.210 RESID 23 (P): CA 61.797 61.797 63.886 -2.089 RESID 23 (P): CB 31.468 31.468 32.303 -0.835 RESID 24 (G): CA 44.548 44.548 45.278 -0.730 RESID 24 (G): H 7.893 7.893 7.979 -0.086 RESID 25 (D): HA 5.109 5.109 4.852 0.257 RESID 25 (D): CA 48.178 48.178 52.403 -4.225 RESID 25 (D): CB 35.945 35.945 41.281 -5.336 RESID 25 (D): H 7.766 7.766 7.685 0.081 RESID 26 (P): HA 4.292 4.292 4.340 -0.048 RESID 26 (P): CA 60.921 60.921 62.978 -2.057 RESID 26 (P): CB 31.683 31.683 32.172 -0.489 RESID 27 (Y): HA 5.461 5.461 4.667 0.794 RESID 27 (Y): CA 54.906 54.906 57.687 -2.781 RESID 27 (Y): CB 37.815 37.815 40.492 -2.677 RESID 27 (Y): H 7.461 7.461 7.651 -0.190 RESID 28 (G): CA 44.197 44.197 44.514 -0.317 RESID 28 (G): H 8.322 8.322 9.117 -0.795 RESID 29 (I): HA 4.764 4.764 4.969 -0.205 RESID 29 (I): CA 56.225 56.225 57.170 -0.945 RESID 29 (I): CB 38.513 38.513 41.249 -2.736 RESID 29 (I): H 8.680 8.680 8.421 0.259 RESID 30 (C): HA 5.216 5.216 5.022 0.194 RESID 30 (C): CA 52.790 52.790 58.765 -5.975 RESID 30 (C): CB 39.006 39.006 25.292 13.714 RESID 30 (C): H 8.129 8.129 8.253 -0.124 RESID 31 (Y): HA 4.970 4.970 4.702 0.268 RESID 31 (Y): CA 54.809 54.809 56.715 -1.907 RESID 31 (Y): CB 40.611 40.611 41.499 -0.888 RESID 31 (Y): H 9.355 9.355 9.209 0.146 RESID 32 (I): HA 4.413 4.413 4.321 0.092 RESID 32 (I): CA 58.102 58.102 60.397 -2.295 RESID 32 (I): CB 36.849 36.849 38.853 -2.004 RESID 32 (I): H 8.084 8.084 8.552 -0.468 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.633 ----- -0.266 RESID 4 (E): ----- -0.391 ----- -2.418 -3.893 -0.047 RESID 5 (G): ----- ----- ----- -2.149 ----- 0.916 RESID 6 (E): ----- 0.121 ----- -2.413 -5.198 0.195 RESID 7 (E): ----- 0.292 ----- -2.744 -3.943 -0.110 RESID 8 (C): ----- 0.226 ----- -4.522 18.506 -0.477 RESID 9 (D): ----- 0.343 ----- -3.683 -5.357 -1.092 RESID 10 (V): ----- -0.472 ----- 0.353 -2.024 0.688 RESID 11 (E): ----- -0.071 ----- -3.473 -3.914 -0.874 RESID 12 (F): ----- -0.139 ----- -1.844 -0.723 -0.541 RESID 13 (N): ----- 0.131 ----- -1.657 -3.125 0.645 RESID 14 (P): ----- -0.595 ----- -2.380 -3.555 ----- RESID 15 (C): ----- -0.030 ----- -6.341 13.620 -1.030 RESID 16 (C): ----- 0.193 ----- -10.841 9.629 0.020 RESID 17 (P): ----- 0.227 ----- -2.735 -2.702 ----- RESID 18 (P): ----- 0.348 ----- -2.367 -0.773 ----- RESID 19 (L): ----- -0.610 ----- 0.752 -6.893 0.686 RESID 20 (T): ----- -0.077 ----- -2.436 -3.414 0.306 RESID 21 (C): ----- -0.413 ----- -5.370 10.839 -0.940 RESID 22 (I): ----- -0.040 ----- -3.985 -2.453 -0.447 RESID 23 (P): ----- 0.210 ----- -2.089 -0.835 ----- RESID 24 (G): ----- ----- ----- -0.730 ----- -0.086 RESID 25 (D): ----- 0.257 ----- -4.225 -5.336 0.081 RESID 26 (P): ----- -0.048 ----- -2.057 -0.489 ----- RESID 27 (Y): ----- 0.794 ----- -2.781 -2.677 -0.190 RESID 28 (G): ----- ----- ----- -0.317 ----- -0.795 RESID 29 (I): ----- -0.205 ----- -0.945 -2.736 0.259 RESID 30 (C): ----- 0.194 ----- -5.975 13.714 -0.124 RESID 31 (Y): ----- 0.268 ----- -1.907 -0.888 0.146 RESID 32 (I): ----- 0.092 ----- -2.295 -2.004 -0.468 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 35 Average Difference: 0.025 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.650 ppm Count: 31 Average Difference: 2.933 +/- 2.209 ppm DATA CS_STAT_INFO CB RMS: 6.631 ppm Count: 27 Average Difference: -0.006 +/- 6.758 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 25 Average Difference: 0.142 +/- 0.560 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.684 -0.082 RESID 2 (P): CA 59.988 59.988 62.724 -2.736 RESID 2 (P): CB 30.240 30.240 33.434 -3.194 RESID 3 (G): CA 39.407 39.407 44.075 -4.668 RESID 3 (G): H 7.939 7.939 8.197 -0.258 RESID 4 (E): HA 3.715 3.715 4.124 -0.409 RESID 4 (E): CA 54.643 54.643 56.975 -2.332 RESID 4 (E): CB 25.585 25.585 29.462 -3.877 RESID 4 (E): H 8.370 8.370 8.430 -0.060 RESID 5 (G): CA 42.814 42.814 44.943 -2.129 RESID 5 (G): H 9.299 9.299 8.388 0.911 RESID 6 (E): HA 4.595 4.595 4.485 0.110 RESID 6 (E): CA 51.665 51.665 54.094 -2.429 RESID 6 (E): CB 28.052 28.052 33.089 -5.037 RESID 6 (E): H 7.885 7.885 7.692 0.193 RESID 7 (E): HA 4.874 4.874 4.517 0.357 RESID 7 (E): CA 53.661 53.661 56.725 -3.064 RESID 7 (E): CB 26.477 26.477 30.806 -4.329 RESID 7 (E): H 8.444 8.444 8.545 -0.101 RESID 8 (C): HA 5.181 5.181 4.974 0.207 RESID 8 (C): CA 50.716 50.716 56.336 -5.620 RESID 8 (C): CB 48.652 48.652 31.126 17.526 RESID 8 (C): H 8.627 8.627 8.979 -0.352 RESID 9 (D): HA 5.258 5.258 4.978 0.280 RESID 9 (D): CA 49.407 49.407 53.263 -3.856 RESID 9 (D): CB 37.877 37.877 44.519 -6.641 RESID 9 (D): H 7.775 7.775 8.778 -1.003 RESID 10 (V): HA 3.610 3.610 4.086 -0.476 RESID 10 (V): CA 63.207 63.207 63.223 -0.016 RESID 10 (V): CB 29.274 29.274 31.724 -2.450 RESID 10 (V): H 8.711 8.711 7.813 0.898 RESID 11 (E): HA 4.237 4.237 4.287 -0.050 RESID 11 (E): CA 54.217 54.217 57.636 -3.419 RESID 11 (E): CB 26.488 26.488 30.407 -3.919 RESID 11 (E): H 7.332 7.332 8.192 -0.860 RESID 12 (F): HA 4.798 4.798 4.825 -0.027 RESID 12 (F): CA 55.836 55.836 57.822 -1.986 RESID 12 (F): CB 39.352 39.352 39.421 -0.069 RESID 12 (F): H 6.986 6.986 7.503 -0.517 RESID 13 (N): HA 5.254 5.254 5.207 0.047 RESID 13 (N): CA 48.886 48.886 50.058 -1.172 RESID 13 (N): CB 36.090 36.090 39.118 -3.028 RESID 13 (N): H 8.577 8.577 7.651 0.926 RESID 14 (P): HA 4.144 4.144 4.819 -0.675 RESID 14 (P): CA 60.036 60.036 62.430 -2.394 RESID 14 (P): CB 29.402 29.402 32.986 -3.584 RESID 15 (C): HA 4.414 4.414 4.406 0.008 RESID 15 (C): CA 53.245 53.245 59.691 -6.446 RESID 15 (C): CB 40.022 40.022 26.517 13.505 RESID 15 (C): H 7.281 7.281 8.402 -1.121 RESID 16 (C): HA 4.818 4.818 4.657 0.161 RESID 16 (C): CA 49.737 49.737 60.462 -10.725 RESID 16 (C): CB 35.241 35.241 25.653 9.588 RESID 16 (C): H 8.779 8.779 8.777 0.002 RESID 17 (P): HA 4.929 4.929 4.695 0.234 RESID 17 (P): CA 58.845 58.845 61.614 -2.769 RESID 17 (P): CB 28.075 28.075 30.776 -2.701 RESID 18 (P): HA 4.802 4.802 4.453 0.349 RESID 18 (P): CA 61.052 61.052 63.394 -2.342 RESID 18 (P): CB 28.734 28.734 29.544 -0.811 RESID 19 (L): HA 4.372 4.372 4.926 -0.554 RESID 19 (L): CA 53.837 53.837 52.972 0.865 RESID 19 (L): CB 39.006 39.006 45.966 -6.960 RESID 19 (L): H 8.755 8.755 8.106 0.649 RESID 20 (T): HA 4.512 4.512 4.615 -0.103 RESID 20 (T): CA 58.332 58.332 60.497 -2.165 RESID 20 (T): CB 68.291 68.291 71.347 -3.056 RESID 20 (T): H 8.861 8.861 8.740 0.121 RESID 21 (C): HA 4.712 4.712 5.259 -0.547 RESID 21 (C): CA 52.354 52.354 57.667 -5.313 RESID 21 (C): CB 37.262 37.262 26.529 10.733 RESID 21 (C): H 7.977 7.977 8.963 -0.986 RESID 22 (I): HA 4.666 4.666 4.694 -0.028 RESID 22 (I): CA 54.711 54.711 58.759 -4.048 RESID 22 (I): CB 38.249 38.249 40.641 -2.392 RESID 22 (I): H 8.810 8.810 9.226 -0.416 RESID 23 (P): HA 4.613 4.613 4.402 0.211 RESID 23 (P): CA 61.797 61.797 63.828 -2.031 RESID 23 (P): CB 31.468 31.468 32.320 -0.852 RESID 24 (G): CA 44.548 44.548 45.155 -0.607 RESID 24 (G): H 7.893 7.893 7.919 -0.026 RESID 25 (D): HA 5.109 5.109 4.820 0.289 RESID 25 (D): CA 48.178 48.178 52.676 -4.498 RESID 25 (D): CB 35.945 35.945 41.695 -5.750 RESID 25 (D): H 7.766 7.766 7.731 0.035 RESID 26 (P): HA 4.292 4.292 4.383 -0.091 RESID 26 (P): CA 60.921 60.921 63.343 -2.422 RESID 26 (P): CB 31.683 31.683 32.169 -0.486 RESID 27 (Y): HA 5.461 5.461 4.879 0.582 RESID 27 (Y): CA 54.906 54.906 57.314 -2.408 RESID 27 (Y): CB 37.815 37.815 40.770 -2.955 RESID 27 (Y): H 7.461 7.461 7.685 -0.224 RESID 28 (G): CA 44.197 44.197 44.886 -0.689 RESID 28 (G): H 8.322 8.322 8.964 -0.642 RESID 29 (I): HA 4.764 4.764 4.972 -0.208 RESID 29 (I): CA 56.225 56.225 57.276 -1.050 RESID 29 (I): CB 38.513 38.513 41.623 -3.111 RESID 29 (I): H 8.680 8.680 8.088 0.592 RESID 30 (C): HA 5.216 5.216 4.961 0.255 RESID 30 (C): CA 52.790 52.790 58.762 -5.972 RESID 30 (C): CB 39.006 39.006 25.387 13.619 RESID 30 (C): H 8.129 8.129 8.226 -0.097 RESID 31 (Y): HA 4.970 4.970 4.715 0.255 RESID 31 (Y): CA 54.809 54.809 56.690 -1.881 RESID 31 (Y): CB 40.611 40.611 41.592 -0.981 RESID 31 (Y): H 9.355 9.355 9.297 0.058 RESID 32 (I): HA 4.413 4.413 4.328 0.085 RESID 32 (I): CA 58.102 58.102 60.403 -2.301 RESID 32 (I): CB 36.849 36.849 38.868 -2.019 RESID 32 (I): H 8.084 8.084 8.560 -0.476 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.668 ----- -0.258 RESID 4 (E): ----- -0.409 ----- -2.332 -3.877 -0.060 RESID 5 (G): ----- ----- ----- -2.129 ----- 0.911 RESID 6 (E): ----- 0.110 ----- -2.429 -5.037 0.193 RESID 7 (E): ----- 0.357 ----- -3.064 -4.329 -0.101 RESID 8 (C): ----- 0.207 ----- -5.620 17.526 -0.352 RESID 9 (D): ----- 0.280 ----- -3.856 -6.641 -1.003 RESID 10 (V): ----- -0.476 ----- -0.016 -2.450 0.898 RESID 11 (E): ----- -0.050 ----- -3.419 -3.919 -0.860 RESID 12 (F): ----- -0.027 ----- -1.986 -0.069 -0.517 RESID 13 (N): ----- 0.047 ----- -1.172 -3.028 0.926 RESID 14 (P): ----- -0.675 ----- -2.394 -3.584 ----- RESID 15 (C): ----- 0.008 ----- -6.446 13.505 -1.121 RESID 16 (C): ----- 0.161 ----- -10.725 9.588 0.002 RESID 17 (P): ----- 0.234 ----- -2.769 -2.701 ----- RESID 18 (P): ----- 0.349 ----- -2.342 -0.811 ----- RESID 19 (L): ----- -0.554 ----- 0.865 -6.960 0.649 RESID 20 (T): ----- -0.103 ----- -2.165 -3.056 0.121 RESID 21 (C): ----- -0.547 ----- -5.313 10.733 -0.986 RESID 22 (I): ----- -0.028 ----- -4.048 -2.392 -0.416 RESID 23 (P): ----- 0.211 ----- -2.031 -0.852 ----- RESID 24 (G): ----- ----- ----- -0.607 ----- -0.026 RESID 25 (D): ----- 0.289 ----- -4.498 -5.750 0.035 RESID 26 (P): ----- -0.091 ----- -2.422 -0.486 ----- RESID 27 (Y): ----- 0.582 ----- -2.408 -2.955 -0.224 RESID 28 (G): ----- ----- ----- -0.689 ----- -0.642 RESID 29 (I): ----- -0.208 ----- -1.050 -3.111 0.592 RESID 30 (C): ----- 0.255 ----- -5.972 13.619 -0.097 RESID 31 (Y): ----- 0.255 ----- -1.881 -0.981 0.058 RESID 32 (I): ----- 0.085 ----- -2.301 -2.019 -0.476 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 35 Average Difference: 0.037 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.707 ppm Count: 31 Average Difference: 2.988 +/- 2.230 ppm DATA CS_STAT_INFO CB RMS: 6.577 ppm Count: 27 Average Difference: 0.120 +/- 6.701 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 25 Average Difference: 0.110 +/- 0.589 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.556 0.046 RESID 2 (P): CA 59.988 59.988 62.713 -2.725 RESID 2 (P): CB 30.240 30.240 33.465 -3.225 RESID 3 (G): CA 39.407 39.407 44.214 -4.807 RESID 3 (G): H 7.939 7.939 8.204 -0.265 RESID 4 (E): HA 3.715 3.715 4.137 -0.422 RESID 4 (E): CA 54.643 54.643 57.028 -2.385 RESID 4 (E): CB 25.585 25.585 29.020 -3.435 RESID 4 (E): H 8.370 8.370 8.322 0.048 RESID 5 (G): CA 42.814 42.814 44.997 -2.183 RESID 5 (G): H 9.299 9.299 8.324 0.975 RESID 6 (E): HA 4.595 4.595 4.473 0.122 RESID 6 (E): CA 51.665 51.665 54.075 -2.410 RESID 6 (E): CB 28.052 28.052 33.259 -5.207 RESID 6 (E): H 7.885 7.885 7.685 0.200 RESID 7 (E): HA 4.874 4.874 4.589 0.285 RESID 7 (E): CA 53.661 53.661 56.397 -2.736 RESID 7 (E): CB 26.477 26.477 30.418 -3.941 RESID 7 (E): H 8.444 8.444 8.554 -0.110 RESID 8 (C): HA 5.181 5.181 4.951 0.230 RESID 8 (C): CA 50.716 50.716 55.243 -4.527 RESID 8 (C): CB 48.652 48.652 30.192 18.460 RESID 8 (C): H 8.627 8.627 9.098 -0.471 RESID 9 (D): HA 5.258 5.258 4.931 0.327 RESID 9 (D): CA 49.407 49.407 53.184 -3.777 RESID 9 (D): CB 37.877 37.877 43.270 -5.393 RESID 9 (D): H 7.775 7.775 8.819 -1.044 RESID 10 (V): HA 3.610 3.610 4.064 -0.454 RESID 10 (V): CA 63.207 63.207 63.639 -0.432 RESID 10 (V): CB 29.274 29.274 31.740 -2.466 RESID 10 (V): H 8.711 8.711 8.025 0.686 RESID 11 (E): HA 4.237 4.237 4.301 -0.064 RESID 11 (E): CA 54.217 54.217 57.667 -3.450 RESID 11 (E): CB 26.488 26.488 30.398 -3.910 RESID 11 (E): H 7.332 7.332 8.203 -0.871 RESID 12 (F): HA 4.798 4.798 4.938 -0.140 RESID 12 (F): CA 55.836 55.836 57.678 -1.842 RESID 12 (F): CB 39.352 39.352 40.075 -0.723 RESID 12 (F): H 6.986 6.986 7.526 -0.540 RESID 13 (N): HA 5.254 5.254 5.123 0.131 RESID 13 (N): CA 48.886 48.886 50.547 -1.661 RESID 13 (N): CB 36.090 36.090 39.223 -3.133 RESID 13 (N): H 8.577 8.577 7.932 0.645 RESID 14 (P): HA 4.144 4.144 4.747 -0.603 RESID 14 (P): CA 60.036 60.036 62.411 -2.375 RESID 14 (P): CB 29.402 29.402 32.961 -3.559 RESID 15 (C): HA 4.414 4.414 4.444 -0.030 RESID 15 (C): CA 53.245 53.245 59.587 -6.342 RESID 15 (C): CB 40.022 40.022 26.410 13.612 RESID 15 (C): H 7.281 7.281 8.311 -1.030 RESID 16 (C): HA 4.818 4.818 4.624 0.194 RESID 16 (C): CA 49.737 49.737 60.590 -10.853 RESID 16 (C): CB 35.241 35.241 25.610 9.632 RESID 16 (C): H 8.779 8.779 8.758 0.021 RESID 17 (P): HA 4.929 4.929 4.703 0.226 RESID 17 (P): CA 58.845 58.845 61.574 -2.729 RESID 17 (P): CB 28.075 28.075 30.774 -2.699 RESID 18 (P): HA 4.802 4.802 4.453 0.349 RESID 18 (P): CA 61.052 61.052 63.422 -2.370 RESID 18 (P): CB 28.734 28.734 29.506 -0.772 RESID 19 (L): HA 4.372 4.372 4.986 -0.614 RESID 19 (L): CA 53.837 53.837 53.081 0.756 RESID 19 (L): CB 39.006 39.006 45.902 -6.896 RESID 19 (L): H 8.755 8.755 8.072 0.683 RESID 20 (T): HA 4.512 4.512 4.589 -0.077 RESID 20 (T): CA 58.332 58.332 60.760 -2.428 RESID 20 (T): CB 68.291 68.291 71.714 -3.423 RESID 20 (T): H 8.861 8.861 8.573 0.288 RESID 21 (C): HA 4.712 4.712 5.130 -0.418 RESID 21 (C): CA 52.354 52.354 57.740 -5.386 RESID 21 (C): CB 37.262 37.262 26.434 10.828 RESID 21 (C): H 7.977 7.977 8.916 -0.939 RESID 22 (I): HA 4.666 4.666 4.705 -0.039 RESID 22 (I): CA 54.711 54.711 58.703 -3.992 RESID 22 (I): CB 38.249 38.249 40.712 -2.463 RESID 22 (I): H 8.810 8.810 9.258 -0.448 RESID 23 (P): HA 4.613 4.613 4.403 0.210 RESID 23 (P): CA 61.797 61.797 63.883 -2.086 RESID 23 (P): CB 31.468 31.468 32.307 -0.839 RESID 24 (G): CA 44.548 44.548 45.190 -0.642 RESID 24 (G): H 7.893 7.893 7.914 -0.021 RESID 25 (D): HA 5.109 5.109 4.833 0.276 RESID 25 (D): CA 48.178 48.178 52.395 -4.217 RESID 25 (D): CB 35.945 35.945 41.457 -5.512 RESID 25 (D): H 7.766 7.766 7.728 0.038 RESID 26 (P): HA 4.292 4.292 4.379 -0.087 RESID 26 (P): CA 60.921 60.921 63.339 -2.418 RESID 26 (P): CB 31.683 31.683 32.099 -0.416 RESID 27 (Y): HA 5.461 5.461 4.668 0.793 RESID 27 (Y): CA 54.906 54.906 57.690 -2.784 RESID 27 (Y): CB 37.815 37.815 40.487 -2.672 RESID 27 (Y): H 7.461 7.461 7.648 -0.187 RESID 28 (G): CA 44.197 44.197 44.517 -0.320 RESID 28 (G): H 8.322 8.322 9.121 -0.799 RESID 29 (I): HA 4.764 4.764 4.969 -0.205 RESID 29 (I): CA 56.225 56.225 57.173 -0.948 RESID 29 (I): CB 38.513 38.513 41.265 -2.752 RESID 29 (I): H 8.680 8.680 8.419 0.261 RESID 30 (C): HA 5.216 5.216 5.030 0.186 RESID 30 (C): CA 52.790 52.790 58.758 -5.968 RESID 30 (C): CB 39.006 39.006 25.307 13.699 RESID 30 (C): H 8.129 8.129 8.251 -0.122 RESID 31 (Y): HA 4.970 4.970 4.785 0.185 RESID 31 (Y): CA 54.809 54.809 56.659 -1.850 RESID 31 (Y): CB 40.611 40.611 41.771 -1.160 RESID 31 (Y): H 9.355 9.355 9.208 0.147 RESID 32 (I): HA 4.413 4.413 4.313 0.100 RESID 32 (I): CA 58.102 58.102 60.468 -2.366 RESID 32 (I): CB 36.849 36.849 38.779 -1.930 RESID 32 (I): H 8.084 8.084 8.556 -0.472 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.807 ----- -0.265 RESID 4 (E): ----- -0.422 ----- -2.385 -3.435 0.048 RESID 5 (G): ----- ----- ----- -2.183 ----- 0.975 RESID 6 (E): ----- 0.122 ----- -2.410 -5.207 0.200 RESID 7 (E): ----- 0.285 ----- -2.736 -3.941 -0.110 RESID 8 (C): ----- 0.230 ----- -4.527 18.460 -0.471 RESID 9 (D): ----- 0.327 ----- -3.777 -5.393 -1.044 RESID 10 (V): ----- -0.454 ----- -0.432 -2.466 0.686 RESID 11 (E): ----- -0.064 ----- -3.450 -3.910 -0.871 RESID 12 (F): ----- -0.140 ----- -1.842 -0.723 -0.540 RESID 13 (N): ----- 0.131 ----- -1.661 -3.133 0.645 RESID 14 (P): ----- -0.603 ----- -2.375 -3.559 ----- RESID 15 (C): ----- -0.030 ----- -6.342 13.612 -1.030 RESID 16 (C): ----- 0.194 ----- -10.853 9.632 0.021 RESID 17 (P): ----- 0.226 ----- -2.729 -2.699 ----- RESID 18 (P): ----- 0.349 ----- -2.370 -0.772 ----- RESID 19 (L): ----- -0.614 ----- 0.756 -6.896 0.683 RESID 20 (T): ----- -0.077 ----- -2.428 -3.423 0.288 RESID 21 (C): ----- -0.418 ----- -5.386 10.828 -0.939 RESID 22 (I): ----- -0.039 ----- -3.992 -2.463 -0.448 RESID 23 (P): ----- 0.210 ----- -2.086 -0.839 ----- RESID 24 (G): ----- ----- ----- -0.642 ----- -0.021 RESID 25 (D): ----- 0.276 ----- -4.217 -5.512 0.038 RESID 26 (P): ----- -0.087 ----- -2.418 -0.416 ----- RESID 27 (Y): ----- 0.793 ----- -2.784 -2.672 -0.187 RESID 28 (G): ----- ----- ----- -0.320 ----- -0.799 RESID 29 (I): ----- -0.205 ----- -0.948 -2.752 0.261 RESID 30 (C): ----- 0.186 ----- -5.968 13.699 -0.122 RESID 31 (Y): ----- 0.185 ----- -1.850 -1.160 0.147 RESID 32 (I): ----- 0.100 ----- -2.366 -1.930 -0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 35 Average Difference: 0.026 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.668 ppm Count: 31 Average Difference: 2.976 +/- 2.181 ppm DATA CS_STAT_INFO CB RMS: 6.628 ppm Count: 27 Average Difference: 0.011 +/- 6.755 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 25 Average Difference: 0.133 +/- 0.562 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.507 0.095 RESID 2 (P): CA 59.988 59.988 62.784 -2.796 RESID 2 (P): CB 30.240 30.240 33.297 -3.057 RESID 3 (G): CA 39.407 39.407 44.633 -5.226 RESID 3 (G): H 7.939 7.939 8.128 -0.189 RESID 4 (E): HA 3.715 3.715 4.273 -0.558 RESID 4 (E): CA 54.643 54.643 56.079 -1.436 RESID 4 (E): CB 25.585 25.585 29.668 -4.083 RESID 4 (E): H 8.370 8.370 8.407 -0.037 RESID 5 (G): CA 42.814 42.814 44.977 -2.163 RESID 5 (G): H 9.299 9.299 8.389 0.910 RESID 6 (E): HA 4.595 4.595 4.443 0.152 RESID 6 (E): CA 51.665 51.665 54.156 -2.491 RESID 6 (E): CB 28.052 28.052 33.116 -5.064 RESID 6 (E): H 7.885 7.885 7.851 0.035 RESID 7 (E): HA 4.874 4.874 4.544 0.330 RESID 7 (E): CA 53.661 53.661 56.387 -2.726 RESID 7 (E): CB 26.477 26.477 30.152 -3.675 RESID 7 (E): H 8.444 8.444 8.555 -0.111 RESID 8 (C): HA 5.181 5.181 4.919 0.262 RESID 8 (C): CA 50.716 50.716 55.221 -4.505 RESID 8 (C): CB 48.652 48.652 29.423 19.229 RESID 8 (C): H 8.627 8.627 9.180 -0.553 RESID 9 (D): HA 5.258 5.258 4.912 0.346 RESID 9 (D): CA 49.407 49.407 53.089 -3.682 RESID 9 (D): CB 37.877 37.877 43.438 -5.561 RESID 9 (D): H 7.775 7.775 8.574 -0.799 RESID 10 (V): HA 3.610 3.610 4.154 -0.544 RESID 10 (V): CA 63.207 63.207 63.174 0.033 RESID 10 (V): CB 29.274 29.274 31.779 -2.505 RESID 10 (V): H 8.711 8.711 7.928 0.783 RESID 11 (E): HA 4.237 4.237 4.372 -0.135 RESID 11 (E): CA 54.217 54.217 57.053 -2.836 RESID 11 (E): CB 26.488 26.488 30.583 -4.095 RESID 11 (E): H 7.332 7.332 7.936 -0.604 RESID 12 (F): HA 4.798 4.798 4.999 -0.201 RESID 12 (F): CA 55.836 55.836 57.652 -1.816 RESID 12 (F): CB 39.352 39.352 40.227 -0.875 RESID 12 (F): H 6.986 6.986 7.503 -0.517 RESID 13 (N): HA 5.254 5.254 5.097 0.157 RESID 13 (N): CA 48.886 48.886 50.554 -1.668 RESID 13 (N): CB 36.090 36.090 39.344 -3.255 RESID 13 (N): H 8.577 8.577 7.881 0.696 RESID 14 (P): HA 4.144 4.144 4.750 -0.606 RESID 14 (P): CA 60.036 60.036 62.527 -2.491 RESID 14 (P): CB 29.402 29.402 33.214 -3.812 RESID 15 (C): HA 4.414 4.414 4.440 -0.026 RESID 15 (C): CA 53.245 53.245 59.942 -6.697 RESID 15 (C): CB 40.022 40.022 27.437 12.585 RESID 15 (C): H 7.281 7.281 8.340 -1.059 RESID 16 (C): HA 4.818 4.818 4.661 0.157 RESID 16 (C): CA 49.737 49.737 60.198 -10.461 RESID 16 (C): CB 35.241 35.241 25.672 9.569 RESID 16 (C): H 8.779 8.779 8.884 -0.105 RESID 17 (P): HA 4.929 4.929 4.726 0.203 RESID 17 (P): CA 58.845 58.845 61.484 -2.639 RESID 17 (P): CB 28.075 28.075 30.880 -2.805 RESID 18 (P): HA 4.802 4.802 4.472 0.330 RESID 18 (P): CA 61.052 61.052 63.312 -2.260 RESID 18 (P): CB 28.734 28.734 29.589 -0.855 RESID 19 (L): HA 4.372 4.372 4.938 -0.566 RESID 19 (L): CA 53.837 53.837 52.886 0.951 RESID 19 (L): CB 39.006 39.006 46.017 -7.011 RESID 19 (L): H 8.755 8.755 8.072 0.683 RESID 20 (T): HA 4.512 4.512 4.624 -0.112 RESID 20 (T): CA 58.332 58.332 60.641 -2.309 RESID 20 (T): CB 68.291 68.291 71.175 -2.884 RESID 20 (T): H 8.861 8.861 8.689 0.172 RESID 21 (C): HA 4.712 4.712 4.931 -0.219 RESID 21 (C): CA 52.354 52.354 57.930 -5.576 RESID 21 (C): CB 37.262 37.262 26.183 11.079 RESID 21 (C): H 7.977 7.977 9.053 -1.076 RESID 22 (I): HA 4.666 4.666 4.685 -0.019 RESID 22 (I): CA 54.711 54.711 58.674 -3.963 RESID 22 (I): CB 38.249 38.249 40.521 -2.272 RESID 22 (I): H 8.810 8.810 9.268 -0.458 RESID 23 (P): HA 4.613 4.613 4.429 0.184 RESID 23 (P): CA 61.797 61.797 63.843 -2.046 RESID 23 (P): CB 31.468 31.468 32.125 -0.657 RESID 24 (G): CA 44.548 44.548 45.281 -0.733 RESID 24 (G): H 7.893 7.893 8.032 -0.139 RESID 25 (D): HA 5.109 5.109 4.828 0.281 RESID 25 (D): CA 48.178 48.178 52.666 -4.488 RESID 25 (D): CB 35.945 35.945 41.333 -5.388 RESID 25 (D): H 7.766 7.766 7.727 0.039 RESID 26 (P): HA 4.292 4.292 4.338 -0.046 RESID 26 (P): CA 60.921 60.921 62.921 -2.000 RESID 26 (P): CB 31.683 31.683 32.195 -0.512 RESID 27 (Y): HA 5.461 5.461 4.720 0.741 RESID 27 (Y): CA 54.906 54.906 57.283 -2.377 RESID 27 (Y): CB 37.815 37.815 40.728 -2.913 RESID 27 (Y): H 7.461 7.461 7.619 -0.158 RESID 28 (G): CA 44.197 44.197 45.129 -0.932 RESID 28 (G): H 8.322 8.322 8.798 -0.476 RESID 29 (I): HA 4.764 4.764 5.116 -0.352 RESID 29 (I): CA 56.225 56.225 57.124 -0.899 RESID 29 (I): CB 38.513 38.513 40.752 -2.239 RESID 29 (I): H 8.680 8.680 8.484 0.196 RESID 30 (C): HA 5.216 5.216 5.212 0.004 RESID 30 (C): CA 52.790 52.790 58.280 -5.490 RESID 30 (C): CB 39.006 39.006 26.392 12.614 RESID 30 (C): H 8.129 8.129 8.174 -0.045 RESID 31 (Y): HA 4.970 4.970 4.736 0.234 RESID 31 (Y): CA 54.809 54.809 55.849 -1.040 RESID 31 (Y): CB 40.611 40.611 41.552 -0.941 RESID 31 (Y): H 9.355 9.355 9.310 0.045 RESID 32 (I): HA 4.413 4.413 4.318 0.095 RESID 32 (I): CA 58.102 58.102 60.017 -1.915 RESID 32 (I): CB 36.849 36.849 38.630 -1.781 RESID 32 (I): H 8.084 8.084 8.540 -0.456 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.226 ----- -0.189 RESID 4 (E): ----- -0.558 ----- -1.436 -4.083 -0.037 RESID 5 (G): ----- ----- ----- -2.163 ----- 0.910 RESID 6 (E): ----- 0.152 ----- -2.491 -5.064 0.035 RESID 7 (E): ----- 0.330 ----- -2.726 -3.675 -0.111 RESID 8 (C): ----- 0.262 ----- -4.505 19.229 -0.553 RESID 9 (D): ----- 0.346 ----- -3.682 -5.561 -0.799 RESID 10 (V): ----- -0.544 ----- 0.033 -2.505 0.783 RESID 11 (E): ----- -0.135 ----- -2.836 -4.095 -0.604 RESID 12 (F): ----- -0.201 ----- -1.816 -0.875 -0.517 RESID 13 (N): ----- 0.157 ----- -1.668 -3.255 0.696 RESID 14 (P): ----- -0.606 ----- -2.491 -3.812 ----- RESID 15 (C): ----- -0.026 ----- -6.697 12.585 -1.059 RESID 16 (C): ----- 0.157 ----- -10.461 9.569 -0.105 RESID 17 (P): ----- 0.203 ----- -2.639 -2.805 ----- RESID 18 (P): ----- 0.330 ----- -2.260 -0.855 ----- RESID 19 (L): ----- -0.566 ----- 0.951 -7.011 0.683 RESID 20 (T): ----- -0.112 ----- -2.309 -2.884 0.172 RESID 21 (C): ----- -0.219 ----- -5.576 11.079 -1.076 RESID 22 (I): ----- -0.019 ----- -3.963 -2.272 -0.458 RESID 23 (P): ----- 0.184 ----- -2.046 -0.657 ----- RESID 24 (G): ----- ----- ----- -0.733 ----- -0.139 RESID 25 (D): ----- 0.281 ----- -4.488 -5.388 0.039 RESID 26 (P): ----- -0.046 ----- -2.000 -0.512 ----- RESID 27 (Y): ----- 0.741 ----- -2.377 -2.913 -0.158 RESID 28 (G): ----- ----- ----- -0.932 ----- -0.476 RESID 29 (I): ----- -0.352 ----- -0.899 -2.239 0.196 RESID 30 (C): ----- 0.004 ----- -5.490 12.614 -0.045 RESID 31 (Y): ----- 0.234 ----- -1.040 -0.941 0.045 RESID 32 (I): ----- 0.095 ----- -1.915 -1.781 -0.456 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: 0.033 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.593 ppm Count: 31 Average Difference: 2.861 +/- 2.210 ppm DATA CS_STAT_INFO CB RMS: 6.569 ppm Count: 27 Average Difference: 0.043 +/- 6.694 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 25 Average Difference: 0.129 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.765 -0.163 RESID 2 (P): CA 59.988 59.988 62.681 -2.693 RESID 2 (P): CB 30.240 30.240 33.470 -3.230 RESID 3 (G): CA 39.407 39.407 44.382 -4.975 RESID 3 (G): H 7.939 7.939 8.084 -0.145 RESID 4 (E): HA 3.715 3.715 4.081 -0.366 RESID 4 (E): CA 54.643 54.643 57.325 -2.682 RESID 4 (E): CB 25.585 25.585 28.948 -3.363 RESID 4 (E): H 8.370 8.370 8.353 0.017 RESID 5 (G): CA 42.814 42.814 44.980 -2.166 RESID 5 (G): H 9.299 9.299 8.315 0.984 RESID 6 (E): HA 4.595 4.595 4.467 0.128 RESID 6 (E): CA 51.665 51.665 53.935 -2.270 RESID 6 (E): CB 28.052 28.052 33.371 -5.319 RESID 6 (E): H 7.885 7.885 7.696 0.189 RESID 7 (E): HA 4.874 4.874 4.914 -0.040 RESID 7 (E): CA 53.661 53.661 56.081 -2.420 RESID 7 (E): CB 26.477 26.477 30.191 -3.714 RESID 7 (E): H 8.444 8.444 8.571 -0.127 RESID 8 (C): HA 5.181 5.181 4.964 0.217 RESID 8 (C): CA 50.716 50.716 55.494 -4.778 RESID 8 (C): CB 48.652 48.652 30.639 18.013 RESID 8 (C): H 8.627 8.627 8.873 -0.246 RESID 9 (D): HA 5.258 5.258 4.924 0.334 RESID 9 (D): CA 49.407 49.407 52.813 -3.406 RESID 9 (D): CB 37.877 37.877 44.797 -6.920 RESID 9 (D): H 7.775 7.775 8.730 -0.955 RESID 10 (V): HA 3.610 3.610 4.295 -0.685 RESID 10 (V): CA 63.207 63.207 62.666 0.541 RESID 10 (V): CB 29.274 29.274 31.959 -2.685 RESID 10 (V): H 8.711 8.711 7.797 0.914 RESID 11 (E): HA 4.237 4.237 4.328 -0.091 RESID 11 (E): CA 54.217 54.217 58.352 -4.135 RESID 11 (E): CB 26.488 26.488 30.969 -4.481 RESID 11 (E): H 7.332 7.332 8.037 -0.705 RESID 12 (F): HA 4.798 4.798 4.760 0.038 RESID 12 (F): CA 55.836 55.836 57.586 -1.750 RESID 12 (F): CB 39.352 39.352 39.564 -0.212 RESID 12 (F): H 6.986 6.986 7.420 -0.434 RESID 13 (N): HA 5.254 5.254 5.189 0.065 RESID 13 (N): CA 48.886 48.886 49.879 -0.993 RESID 13 (N): CB 36.090 36.090 38.914 -2.825 RESID 13 (N): H 8.577 8.577 7.909 0.668 RESID 14 (P): HA 4.144 4.144 4.775 -0.631 RESID 14 (P): CA 60.036 60.036 62.312 -2.276 RESID 14 (P): CB 29.402 29.402 33.103 -3.701 RESID 15 (C): HA 4.414 4.414 4.493 -0.079 RESID 15 (C): CA 53.245 53.245 59.161 -5.917 RESID 15 (C): CB 40.022 40.022 26.176 13.846 RESID 15 (C): H 7.281 7.281 8.348 -1.067 RESID 16 (C): HA 4.818 4.818 4.642 0.176 RESID 16 (C): CA 49.737 49.737 58.930 -9.193 RESID 16 (C): CB 35.241 35.241 24.814 10.427 RESID 16 (C): H 8.779 8.779 8.740 0.039 RESID 17 (P): HA 4.929 4.929 4.695 0.234 RESID 17 (P): CA 58.845 58.845 61.370 -2.525 RESID 17 (P): CB 28.075 28.075 30.644 -2.569 RESID 18 (P): HA 4.802 4.802 4.455 0.347 RESID 18 (P): CA 61.052 61.052 63.416 -2.364 RESID 18 (P): CB 28.734 28.734 29.549 -0.815 RESID 19 (L): HA 4.372 4.372 4.936 -0.564 RESID 19 (L): CA 53.837 53.837 53.138 0.699 RESID 19 (L): CB 39.006 39.006 46.036 -7.030 RESID 19 (L): H 8.755 8.755 8.064 0.691 RESID 20 (T): HA 4.512 4.512 4.596 -0.084 RESID 20 (T): CA 58.332 58.332 60.741 -2.409 RESID 20 (T): CB 68.291 68.291 71.773 -3.482 RESID 20 (T): H 8.861 8.861 8.531 0.330 RESID 21 (C): HA 4.712 4.712 5.208 -0.496 RESID 21 (C): CA 52.354 52.354 57.785 -5.431 RESID 21 (C): CB 37.262 37.262 26.535 10.727 RESID 21 (C): H 7.977 7.977 8.880 -0.903 RESID 22 (I): HA 4.666 4.666 4.693 -0.027 RESID 22 (I): CA 54.711 54.711 58.776 -4.065 RESID 22 (I): CB 38.249 38.249 40.765 -2.516 RESID 22 (I): H 8.810 8.810 9.295 -0.485 RESID 23 (P): HA 4.613 4.613 4.411 0.202 RESID 23 (P): CA 61.797 61.797 63.762 -1.965 RESID 23 (P): CB 31.468 31.468 32.343 -0.875 RESID 24 (G): CA 44.548 44.548 45.195 -0.647 RESID 24 (G): H 7.893 7.893 8.021 -0.128 RESID 25 (D): HA 5.109 5.109 4.847 0.262 RESID 25 (D): CA 48.178 48.178 52.648 -4.470 RESID 25 (D): CB 35.945 35.945 41.278 -5.332 RESID 25 (D): H 7.766 7.766 7.691 0.075 RESID 26 (P): HA 4.292 4.292 4.375 -0.083 RESID 26 (P): CA 60.921 60.921 63.033 -2.112 RESID 26 (P): CB 31.683 31.683 32.364 -0.681 RESID 27 (Y): HA 5.461 5.461 4.975 0.486 RESID 27 (Y): CA 54.906 54.906 57.278 -2.372 RESID 27 (Y): CB 37.815 37.815 41.101 -3.286 RESID 27 (Y): H 7.461 7.461 7.746 -0.285 RESID 28 (G): CA 44.197 44.197 44.838 -0.641 RESID 28 (G): H 8.322 8.322 9.133 -0.811 RESID 29 (I): HA 4.764 4.764 5.167 -0.403 RESID 29 (I): CA 56.225 56.225 57.177 -0.952 RESID 29 (I): CB 38.513 38.513 41.443 -2.929 RESID 29 (I): H 8.680 8.680 8.408 0.272 RESID 30 (C): HA 5.216 5.216 5.262 -0.046 RESID 30 (C): CA 52.790 52.790 58.458 -5.668 RESID 30 (C): CB 39.006 39.006 25.540 13.466 RESID 30 (C): H 8.129 8.129 8.283 -0.154 RESID 31 (Y): HA 4.970 4.970 4.774 0.196 RESID 31 (Y): CA 54.809 54.809 56.718 -1.909 RESID 31 (Y): CB 40.611 40.611 41.774 -1.163 RESID 31 (Y): H 9.355 9.355 9.197 0.157 RESID 32 (I): HA 4.413 4.413 4.353 0.060 RESID 32 (I): CA 58.102 58.102 60.106 -2.004 RESID 32 (I): CB 36.849 36.849 38.876 -2.027 RESID 32 (I): H 8.084 8.084 8.515 -0.431 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.975 ----- -0.145 RESID 4 (E): ----- -0.366 ----- -2.682 -3.363 0.017 RESID 5 (G): ----- ----- ----- -2.166 ----- 0.984 RESID 6 (E): ----- 0.128 ----- -2.270 -5.319 0.189 RESID 7 (E): ----- -0.040 ----- -2.420 -3.714 -0.127 RESID 8 (C): ----- 0.217 ----- -4.778 18.013 -0.246 RESID 9 (D): ----- 0.334 ----- -3.406 -6.920 -0.955 RESID 10 (V): ----- -0.685 ----- 0.541 -2.685 0.914 RESID 11 (E): ----- -0.091 ----- -4.135 -4.481 -0.705 RESID 12 (F): ----- 0.038 ----- -1.750 -0.212 -0.434 RESID 13 (N): ----- 0.065 ----- -0.993 -2.825 0.668 RESID 14 (P): ----- -0.631 ----- -2.276 -3.701 ----- RESID 15 (C): ----- -0.079 ----- -5.917 13.846 -1.067 RESID 16 (C): ----- 0.176 ----- -9.193 10.427 0.039 RESID 17 (P): ----- 0.234 ----- -2.525 -2.569 ----- RESID 18 (P): ----- 0.347 ----- -2.364 -0.815 ----- RESID 19 (L): ----- -0.564 ----- 0.699 -7.030 0.691 RESID 20 (T): ----- -0.084 ----- -2.409 -3.482 0.330 RESID 21 (C): ----- -0.496 ----- -5.431 10.727 -0.903 RESID 22 (I): ----- -0.027 ----- -4.065 -2.516 -0.485 RESID 23 (P): ----- 0.202 ----- -1.965 -0.875 ----- RESID 24 (G): ----- ----- ----- -0.647 ----- -0.128 RESID 25 (D): ----- 0.262 ----- -4.470 -5.332 0.075 RESID 26 (P): ----- -0.083 ----- -2.112 -0.681 ----- RESID 27 (Y): ----- 0.486 ----- -2.372 -3.286 -0.285 RESID 28 (G): ----- ----- ----- -0.641 ----- -0.811 RESID 29 (I): ----- -0.403 ----- -0.952 -2.929 0.272 RESID 30 (C): ----- -0.046 ----- -5.668 13.466 -0.154 RESID 31 (Y): ----- 0.196 ----- -1.909 -1.163 0.157 RESID 32 (I): ----- 0.060 ----- -2.004 -2.027 -0.431 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 35 Average Difference: 0.063 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.479 ppm Count: 31 Average Difference: 2.837 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 6.699 ppm Count: 27 Average Difference: 0.099 +/- 6.826 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 25 Average Difference: 0.102 +/- 0.562 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.558 0.044 RESID 2 (P): CA 59.988 59.988 62.715 -2.727 RESID 2 (P): CB 30.240 30.240 33.467 -3.227 RESID 3 (G): CA 39.407 39.407 44.222 -4.815 RESID 3 (G): H 7.939 7.939 8.205 -0.266 RESID 4 (E): HA 3.715 3.715 4.139 -0.424 RESID 4 (E): CA 54.643 54.643 57.015 -2.372 RESID 4 (E): CB 25.585 25.585 29.021 -3.436 RESID 4 (E): H 8.370 8.370 8.322 0.048 RESID 5 (G): CA 42.814 42.814 44.999 -2.185 RESID 5 (G): H 9.299 9.299 8.325 0.974 RESID 6 (E): HA 4.595 4.595 4.474 0.121 RESID 6 (E): CA 51.665 51.665 54.077 -2.412 RESID 6 (E): CB 28.052 28.052 33.265 -5.213 RESID 6 (E): H 7.885 7.885 7.687 0.198 RESID 7 (E): HA 4.874 4.874 4.586 0.288 RESID 7 (E): CA 53.661 53.661 56.404 -2.743 RESID 7 (E): CB 26.477 26.477 30.417 -3.940 RESID 7 (E): H 8.444 8.444 8.556 -0.112 RESID 8 (C): HA 5.181 5.181 4.959 0.222 RESID 8 (C): CA 50.716 50.716 55.236 -4.520 RESID 8 (C): CB 48.652 48.652 30.177 18.474 RESID 8 (C): H 8.627 8.627 9.101 -0.474 RESID 9 (D): HA 5.258 5.258 4.901 0.357 RESID 9 (D): CA 49.407 49.407 53.356 -3.949 RESID 9 (D): CB 37.877 37.877 43.388 -5.511 RESID 9 (D): H 7.775 7.775 8.827 -1.052 RESID 10 (V): HA 3.610 3.610 4.035 -0.425 RESID 10 (V): CA 63.207 63.207 63.579 -0.372 RESID 10 (V): CB 29.274 29.274 31.998 -2.724 RESID 10 (V): H 8.711 8.711 7.985 0.726 RESID 11 (E): HA 4.237 4.237 4.316 -0.079 RESID 11 (E): CA 54.217 54.217 57.213 -2.996 RESID 11 (E): CB 26.488 26.488 30.267 -3.779 RESID 11 (E): H 7.332 7.332 8.050 -0.718 RESID 12 (F): HA 4.798 4.798 4.962 -0.164 RESID 12 (F): CA 55.836 55.836 57.641 -1.805 RESID 12 (F): CB 39.352 39.352 39.962 -0.610 RESID 12 (F): H 6.986 6.986 7.509 -0.523 RESID 13 (N): HA 5.254 5.254 5.138 0.116 RESID 13 (N): CA 48.886 48.886 50.571 -1.685 RESID 13 (N): CB 36.090 36.090 39.245 -3.155 RESID 13 (N): H 8.577 8.577 7.948 0.629 RESID 14 (P): HA 4.144 4.144 4.744 -0.600 RESID 14 (P): CA 60.036 60.036 62.417 -2.381 RESID 14 (P): CB 29.402 29.402 32.963 -3.561 RESID 15 (C): HA 4.414 4.414 4.446 -0.032 RESID 15 (C): CA 53.245 53.245 59.586 -6.341 RESID 15 (C): CB 40.022 40.022 26.402 13.620 RESID 15 (C): H 7.281 7.281 8.314 -1.033 RESID 16 (C): HA 4.818 4.818 4.625 0.193 RESID 16 (C): CA 49.737 49.737 60.590 -10.853 RESID 16 (C): CB 35.241 35.241 25.610 9.632 RESID 16 (C): H 8.779 8.779 8.761 0.018 RESID 17 (P): HA 4.929 4.929 4.703 0.226 RESID 17 (P): CA 58.845 58.845 61.578 -2.733 RESID 17 (P): CB 28.075 28.075 30.776 -2.701 RESID 18 (P): HA 4.802 4.802 4.455 0.347 RESID 18 (P): CA 61.052 61.052 63.419 -2.366 RESID 18 (P): CB 28.734 28.734 29.506 -0.772 RESID 19 (L): HA 4.372 4.372 5.000 -0.628 RESID 19 (L): CA 53.837 53.837 52.948 0.889 RESID 19 (L): CB 39.006 39.006 46.092 -7.086 RESID 19 (L): H 8.755 8.755 8.098 0.657 RESID 20 (T): HA 4.512 4.512 4.618 -0.106 RESID 20 (T): CA 58.332 58.332 60.398 -2.066 RESID 20 (T): CB 68.291 68.291 71.421 -3.130 RESID 20 (T): H 8.861 8.861 8.575 0.286 RESID 21 (C): HA 4.712 4.712 5.109 -0.397 RESID 21 (C): CA 52.354 52.354 57.724 -5.370 RESID 21 (C): CB 37.262 37.262 26.415 10.848 RESID 21 (C): H 7.977 7.977 8.966 -0.989 RESID 22 (I): HA 4.666 4.666 4.705 -0.039 RESID 22 (I): CA 54.711 54.711 58.699 -3.988 RESID 22 (I): CB 38.249 38.249 40.707 -2.458 RESID 22 (I): H 8.810 8.810 9.258 -0.448 RESID 23 (P): HA 4.613 4.613 4.402 0.211 RESID 23 (P): CA 61.797 61.797 63.883 -2.086 RESID 23 (P): CB 31.468 31.468 32.304 -0.836 RESID 24 (G): CA 44.548 44.548 45.278 -0.730 RESID 24 (G): H 7.893 7.893 7.977 -0.084 RESID 25 (D): HA 5.109 5.109 4.849 0.260 RESID 25 (D): CA 48.178 48.178 52.415 -4.237 RESID 25 (D): CB 35.945 35.945 41.271 -5.326 RESID 25 (D): H 7.766 7.766 7.685 0.081 RESID 26 (P): HA 4.292 4.292 4.338 -0.046 RESID 26 (P): CA 60.921 60.921 62.970 -2.049 RESID 26 (P): CB 31.683 31.683 32.166 -0.483 RESID 27 (Y): HA 5.461 5.461 4.666 0.795 RESID 27 (Y): CA 54.906 54.906 57.684 -2.778 RESID 27 (Y): CB 37.815 37.815 40.488 -2.673 RESID 27 (Y): H 7.461 7.461 7.649 -0.188 RESID 28 (G): CA 44.197 44.197 44.536 -0.339 RESID 28 (G): H 8.322 8.322 9.113 -0.791 RESID 29 (I): HA 4.764 4.764 4.970 -0.206 RESID 29 (I): CA 56.225 56.225 57.166 -0.941 RESID 29 (I): CB 38.513 38.513 41.253 -2.740 RESID 29 (I): H 8.680 8.680 8.426 0.254 RESID 30 (C): HA 5.216 5.216 5.023 0.193 RESID 30 (C): CA 52.790 52.790 58.772 -5.982 RESID 30 (C): CB 39.006 39.006 25.301 13.705 RESID 30 (C): H 8.129 8.129 8.251 -0.122 RESID 31 (Y): HA 4.970 4.970 4.786 0.184 RESID 31 (Y): CA 54.809 54.809 56.658 -1.849 RESID 31 (Y): CB 40.611 40.611 41.766 -1.155 RESID 31 (Y): H 9.355 9.355 9.211 0.144 RESID 32 (I): HA 4.413 4.413 4.315 0.098 RESID 32 (I): CA 58.102 58.102 60.452 -2.350 RESID 32 (I): CB 36.849 36.849 38.793 -1.944 RESID 32 (I): H 8.084 8.084 8.556 -0.472 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.815 ----- -0.266 RESID 4 (E): ----- -0.424 ----- -2.372 -3.436 0.048 RESID 5 (G): ----- ----- ----- -2.185 ----- 0.974 RESID 6 (E): ----- 0.121 ----- -2.412 -5.213 0.198 RESID 7 (E): ----- 0.288 ----- -2.743 -3.940 -0.112 RESID 8 (C): ----- 0.222 ----- -4.520 18.474 -0.474 RESID 9 (D): ----- 0.357 ----- -3.949 -5.511 -1.052 RESID 10 (V): ----- -0.425 ----- -0.372 -2.724 0.726 RESID 11 (E): ----- -0.079 ----- -2.996 -3.779 -0.718 RESID 12 (F): ----- -0.164 ----- -1.805 -0.610 -0.523 RESID 13 (N): ----- 0.116 ----- -1.685 -3.155 0.629 RESID 14 (P): ----- -0.600 ----- -2.381 -3.561 ----- RESID 15 (C): ----- -0.032 ----- -6.341 13.620 -1.033 RESID 16 (C): ----- 0.193 ----- -10.853 9.632 0.018 RESID 17 (P): ----- 0.226 ----- -2.733 -2.701 ----- RESID 18 (P): ----- 0.347 ----- -2.366 -0.772 ----- RESID 19 (L): ----- -0.628 ----- 0.889 -7.086 0.657 RESID 20 (T): ----- -0.106 ----- -2.066 -3.130 0.286 RESID 21 (C): ----- -0.397 ----- -5.370 10.848 -0.989 RESID 22 (I): ----- -0.039 ----- -3.988 -2.458 -0.448 RESID 23 (P): ----- 0.211 ----- -2.086 -0.836 ----- RESID 24 (G): ----- ----- ----- -0.730 ----- -0.084 RESID 25 (D): ----- 0.260 ----- -4.237 -5.326 0.081 RESID 26 (P): ----- -0.046 ----- -2.049 -0.483 ----- RESID 27 (Y): ----- 0.795 ----- -2.778 -2.673 -0.188 RESID 28 (G): ----- ----- ----- -0.339 ----- -0.791 RESID 29 (I): ----- -0.206 ----- -0.941 -2.740 0.254 RESID 30 (C): ----- 0.193 ----- -5.982 13.705 -0.122 RESID 31 (Y): ----- 0.184 ----- -1.849 -1.155 0.144 RESID 32 (I): ----- 0.098 ----- -2.350 -1.944 -0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: 0.025 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.648 ppm Count: 31 Average Difference: 2.940 +/- 2.196 ppm DATA CS_STAT_INFO CB RMS: 6.633 ppm Count: 27 Average Difference: 0.007 +/- 6.760 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 25 Average Difference: 0.130 +/- 0.557 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.767 -0.165 RESID 2 (P): CA 59.988 59.988 62.683 -2.695 RESID 2 (P): CB 30.240 30.240 33.476 -3.236 RESID 3 (G): CA 39.407 39.407 44.206 -4.799 RESID 3 (G): H 7.939 7.939 8.087 -0.148 RESID 4 (E): HA 3.715 3.715 4.040 -0.325 RESID 4 (E): CA 54.643 54.643 57.327 -2.684 RESID 4 (E): CB 25.585 25.585 29.358 -3.773 RESID 4 (E): H 8.370 8.370 8.447 -0.077 RESID 5 (G): CA 42.814 42.814 44.944 -2.130 RESID 5 (G): H 9.299 9.299 8.369 0.930 RESID 6 (E): HA 4.595 4.595 4.470 0.125 RESID 6 (E): CA 51.665 51.665 53.928 -2.263 RESID 6 (E): CB 28.052 28.052 33.392 -5.340 RESID 6 (E): H 7.885 7.885 7.702 0.183 RESID 7 (E): HA 4.874 4.874 4.931 -0.057 RESID 7 (E): CA 53.661 53.661 56.076 -2.415 RESID 7 (E): CB 26.477 26.477 30.194 -3.717 RESID 7 (E): H 8.444 8.444 8.572 -0.128 RESID 8 (C): HA 5.181 5.181 4.972 0.209 RESID 8 (C): CA 50.716 50.716 55.513 -4.797 RESID 8 (C): CB 48.652 48.652 30.696 17.956 RESID 8 (C): H 8.627 8.627 8.839 -0.212 RESID 9 (D): HA 5.258 5.258 4.954 0.304 RESID 9 (D): CA 49.407 49.407 52.450 -3.043 RESID 9 (D): CB 37.877 37.877 44.565 -6.688 RESID 9 (D): H 7.775 7.775 8.783 -1.008 RESID 10 (V): HA 3.610 3.610 4.350 -0.740 RESID 10 (V): CA 63.207 63.207 62.728 0.479 RESID 10 (V): CB 29.274 29.274 32.167 -2.893 RESID 10 (V): H 8.711 8.711 7.790 0.921 RESID 11 (E): HA 4.237 4.237 4.274 -0.037 RESID 11 (E): CA 54.217 54.217 57.895 -3.678 RESID 11 (E): CB 26.488 26.488 31.161 -4.673 RESID 11 (E): H 7.332 7.332 7.966 -0.634 RESID 12 (F): HA 4.798 4.798 4.788 0.010 RESID 12 (F): CA 55.836 55.836 57.658 -1.823 RESID 12 (F): CB 39.352 39.352 39.457 -0.105 RESID 12 (F): H 6.986 6.986 7.367 -0.381 RESID 13 (N): HA 5.254 5.254 5.215 0.039 RESID 13 (N): CA 48.886 48.886 49.928 -1.042 RESID 13 (N): CB 36.090 36.090 38.958 -2.868 RESID 13 (N): H 8.577 8.577 7.916 0.661 RESID 14 (P): HA 4.144 4.144 4.790 -0.646 RESID 14 (P): CA 60.036 60.036 62.320 -2.284 RESID 14 (P): CB 29.402 29.402 33.093 -3.691 RESID 15 (C): HA 4.414 4.414 4.496 -0.082 RESID 15 (C): CA 53.245 53.245 59.166 -5.921 RESID 15 (C): CB 40.022 40.022 26.192 13.830 RESID 15 (C): H 7.281 7.281 8.349 -1.068 RESID 16 (C): HA 4.818 4.818 4.645 0.173 RESID 16 (C): CA 49.737 49.737 58.929 -9.192 RESID 16 (C): CB 35.241 35.241 24.816 10.425 RESID 16 (C): H 8.779 8.779 8.740 0.039 RESID 17 (P): HA 4.929 4.929 4.694 0.235 RESID 17 (P): CA 58.845 58.845 61.375 -2.530 RESID 17 (P): CB 28.075 28.075 30.642 -2.567 RESID 18 (P): HA 4.802 4.802 4.456 0.346 RESID 18 (P): CA 61.052 61.052 63.415 -2.363 RESID 18 (P): CB 28.734 28.734 29.554 -0.820 RESID 19 (L): HA 4.372 4.372 4.947 -0.575 RESID 19 (L): CA 53.837 53.837 53.014 0.823 RESID 19 (L): CB 39.006 39.006 46.249 -7.243 RESID 19 (L): H 8.755 8.755 8.096 0.659 RESID 20 (T): HA 4.512 4.512 4.622 -0.110 RESID 20 (T): CA 58.332 58.332 60.377 -2.045 RESID 20 (T): CB 68.291 68.291 71.464 -3.173 RESID 20 (T): H 8.861 8.861 8.577 0.284 RESID 21 (C): HA 4.712 4.712 5.201 -0.489 RESID 21 (C): CA 52.354 52.354 57.782 -5.428 RESID 21 (C): CB 37.262 37.262 26.538 10.724 RESID 21 (C): H 7.977 7.977 8.927 -0.950 RESID 22 (I): HA 4.666 4.666 4.691 -0.025 RESID 22 (I): CA 54.711 54.711 58.778 -4.067 RESID 22 (I): CB 38.249 38.249 40.762 -2.513 RESID 22 (I): H 8.810 8.810 9.298 -0.488 RESID 23 (P): HA 4.613 4.613 4.411 0.202 RESID 23 (P): CA 61.797 61.797 63.733 -1.936 RESID 23 (P): CB 31.468 31.468 32.344 -0.876 RESID 24 (G): CA 44.548 44.548 45.121 -0.573 RESID 24 (G): H 7.893 7.893 7.978 -0.084 RESID 25 (D): HA 5.109 5.109 4.827 0.282 RESID 25 (D): CA 48.178 48.178 52.628 -4.450 RESID 25 (D): CB 35.945 35.945 41.441 -5.496 RESID 25 (D): H 7.766 7.766 7.735 0.031 RESID 26 (P): HA 4.292 4.292 4.404 -0.112 RESID 26 (P): CA 60.921 60.921 63.382 -2.461 RESID 26 (P): CB 31.683 31.683 32.302 -0.619 RESID 27 (Y): HA 5.461 5.461 5.005 0.456 RESID 27 (Y): CA 54.906 54.906 57.209 -2.303 RESID 27 (Y): CB 37.815 37.815 41.158 -3.343 RESID 27 (Y): H 7.461 7.461 7.735 -0.274 RESID 28 (G): CA 44.197 44.197 44.846 -0.649 RESID 28 (G): H 8.322 8.322 9.148 -0.826 RESID 29 (I): HA 4.764 4.764 5.183 -0.419 RESID 29 (I): CA 56.225 56.225 57.190 -0.965 RESID 29 (I): CB 38.513 38.513 41.495 -2.982 RESID 29 (I): H 8.680 8.680 8.412 0.268 RESID 30 (C): HA 5.216 5.216 5.273 -0.057 RESID 30 (C): CA 52.790 52.790 58.468 -5.678 RESID 30 (C): CB 39.006 39.006 25.540 13.466 RESID 30 (C): H 8.129 8.129 8.278 -0.149 RESID 31 (Y): HA 4.970 4.970 4.696 0.274 RESID 31 (Y): CA 54.809 54.809 56.708 -1.899 RESID 31 (Y): CB 40.611 40.611 41.555 -0.944 RESID 31 (Y): H 9.355 9.355 9.207 0.148 RESID 32 (I): HA 4.413 4.413 4.319 0.094 RESID 32 (I): CA 58.102 58.102 60.455 -2.353 RESID 32 (I): CB 36.849 36.849 38.777 -1.928 RESID 32 (I): H 8.084 8.084 8.545 -0.461 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.799 ----- -0.148 RESID 4 (E): ----- -0.325 ----- -2.684 -3.773 -0.077 RESID 5 (G): ----- ----- ----- -2.130 ----- 0.930 RESID 6 (E): ----- 0.125 ----- -2.263 -5.340 0.183 RESID 7 (E): ----- -0.057 ----- -2.415 -3.717 -0.128 RESID 8 (C): ----- 0.209 ----- -4.797 17.956 -0.212 RESID 9 (D): ----- 0.304 ----- -3.043 -6.688 -1.008 RESID 10 (V): ----- -0.740 ----- 0.479 -2.893 0.921 RESID 11 (E): ----- -0.037 ----- -3.678 -4.673 -0.634 RESID 12 (F): ----- 0.010 ----- -1.823 -0.105 -0.381 RESID 13 (N): ----- 0.039 ----- -1.042 -2.868 0.661 RESID 14 (P): ----- -0.646 ----- -2.284 -3.691 ----- RESID 15 (C): ----- -0.082 ----- -5.921 13.830 -1.068 RESID 16 (C): ----- 0.173 ----- -9.192 10.425 0.039 RESID 17 (P): ----- 0.235 ----- -2.530 -2.567 ----- RESID 18 (P): ----- 0.346 ----- -2.363 -0.820 ----- RESID 19 (L): ----- -0.575 ----- 0.823 -7.243 0.659 RESID 20 (T): ----- -0.110 ----- -2.045 -3.173 0.284 RESID 21 (C): ----- -0.489 ----- -5.428 10.724 -0.950 RESID 22 (I): ----- -0.025 ----- -4.067 -2.513 -0.488 RESID 23 (P): ----- 0.202 ----- -1.936 -0.876 ----- RESID 24 (G): ----- ----- ----- -0.573 ----- -0.084 RESID 25 (D): ----- 0.282 ----- -4.450 -5.496 0.031 RESID 26 (P): ----- -0.112 ----- -2.461 -0.619 ----- RESID 27 (Y): ----- 0.456 ----- -2.303 -3.343 -0.274 RESID 28 (G): ----- ----- ----- -0.649 ----- -0.826 RESID 29 (I): ----- -0.419 ----- -0.965 -2.982 0.268 RESID 30 (C): ----- -0.057 ----- -5.678 13.466 -0.149 RESID 31 (Y): ----- 0.274 ----- -1.899 -0.944 0.148 RESID 32 (I): ----- 0.094 ----- -2.353 -1.928 -0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 35 Average Difference: 0.072 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.450 ppm Count: 31 Average Difference: 2.812 +/- 2.032 ppm DATA CS_STAT_INFO CB RMS: 6.707 ppm Count: 27 Average Difference: 0.114 +/- 6.834 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 25 Average Difference: 0.111 +/- 0.556 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.602 4.602 4.775 -0.173 RESID 2 (P): CA 59.988 59.988 62.687 -2.699 RESID 2 (P): CB 30.240 30.240 33.476 -3.236 RESID 3 (G): CA 39.407 39.407 44.096 -4.689 RESID 3 (G): H 7.939 7.939 8.081 -0.142 RESID 4 (E): HA 3.715 3.715 4.010 -0.295 RESID 4 (E): CA 54.643 54.643 57.438 -2.795 RESID 4 (E): CB 25.585 25.585 29.364 -3.779 RESID 4 (E): H 8.370 8.370 8.447 -0.077 RESID 5 (G): CA 42.814 42.814 44.958 -2.144 RESID 5 (G): H 9.299 9.299 8.447 0.852 RESID 6 (E): HA 4.595 4.595 4.474 0.121 RESID 6 (E): CA 51.665 51.665 53.885 -2.220 RESID 6 (E): CB 28.052 28.052 33.384 -5.332 RESID 6 (E): H 7.885 7.885 7.721 0.164 RESID 7 (E): HA 4.874 4.874 4.926 -0.052 RESID 7 (E): CA 53.661 53.661 56.130 -2.469 RESID 7 (E): CB 26.477 26.477 30.149 -3.672 RESID 7 (E): H 8.444 8.444 8.571 -0.127 RESID 8 (C): HA 5.181 5.181 4.972 0.209 RESID 8 (C): CA 50.716 50.716 55.486 -4.770 RESID 8 (C): CB 48.652 48.652 30.733 17.919 RESID 8 (C): H 8.627 8.627 8.906 -0.279 RESID 9 (D): HA 5.258 5.258 4.926 0.332 RESID 9 (D): CA 49.407 49.407 52.440 -3.033 RESID 9 (D): CB 37.877 37.877 44.596 -6.719 RESID 9 (D): H 7.775 7.775 8.859 -1.084 RESID 10 (V): HA 3.610 3.610 4.350 -0.740 RESID 10 (V): CA 63.207 63.207 62.531 0.676 RESID 10 (V): CB 29.274 29.274 31.470 -2.196 RESID 10 (V): H 8.711 8.711 7.854 0.857 RESID 11 (E): HA 4.237 4.237 4.285 -0.048 RESID 11 (E): CA 54.217 54.217 58.304 -4.087 RESID 11 (E): CB 26.488 26.488 31.236 -4.748 RESID 11 (E): H 7.332 7.332 8.013 -0.681 RESID 12 (F): HA 4.798 4.798 4.762 0.036 RESID 12 (F): CA 55.836 55.836 57.666 -1.830 RESID 12 (F): CB 39.352 39.352 39.466 -0.114 RESID 12 (F): H 6.986 6.986 7.429 -0.443 RESID 13 (N): HA 5.254 5.254 5.198 0.056 RESID 13 (N): CA 48.886 48.886 49.895 -1.009 RESID 13 (N): CB 36.090 36.090 38.928 -2.838 RESID 13 (N): H 8.577 8.577 7.893 0.684 RESID 14 (P): HA 4.144 4.144 4.799 -0.655 RESID 14 (P): CA 60.036 60.036 62.313 -2.277 RESID 14 (P): CB 29.402 29.402 33.081 -3.679 RESID 15 (C): HA 4.414 4.414 4.494 -0.080 RESID 15 (C): CA 53.245 53.245 59.209 -5.963 RESID 15 (C): CB 40.022 40.022 26.164 13.858 RESID 15 (C): H 7.281 7.281 8.348 -1.067 RESID 16 (C): HA 4.818 4.818 4.647 0.171 RESID 16 (C): CA 49.737 49.737 58.919 -9.182 RESID 16 (C): CB 35.241 35.241 24.808 10.433 RESID 16 (C): H 8.779 8.779 8.733 0.046 RESID 17 (P): HA 4.929 4.929 4.689 0.240 RESID 17 (P): CA 58.845 58.845 61.399 -2.554 RESID 17 (P): CB 28.075 28.075 30.625 -2.550 RESID 18 (P): HA 4.802 4.802 4.453 0.349 RESID 18 (P): CA 61.052 61.052 63.445 -2.393 RESID 18 (P): CB 28.734 28.734 29.519 -0.785 RESID 19 (L): HA 4.372 4.372 4.909 -0.537 RESID 19 (L): CA 53.837 53.837 53.367 0.470 RESID 19 (L): CB 39.006 39.006 45.914 -6.909 RESID 19 (L): H 8.755 8.755 8.080 0.675 RESID 20 (T): HA 4.512 4.512 4.620 -0.108 RESID 20 (T): CA 58.332 58.332 60.476 -2.144 RESID 20 (T): CB 68.291 68.291 71.835 -3.544 RESID 20 (T): H 8.861 8.861 8.033 0.828 RESID 21 (C): HA 4.712 4.712 5.210 -0.498 RESID 21 (C): CA 52.354 52.354 57.710 -5.356 RESID 21 (C): CB 37.262 37.262 26.827 10.435 RESID 21 (C): H 7.977 7.977 8.735 -0.758 RESID 22 (I): HA 4.666 4.666 4.623 0.043 RESID 22 (I): CA 54.711 54.711 59.038 -4.327 RESID 22 (I): CB 38.249 38.249 40.721 -2.472 RESID 22 (I): H 8.810 8.810 9.289 -0.479 RESID 23 (P): HA 4.613 4.613 4.415 0.198 RESID 23 (P): CA 61.797 61.797 63.668 -1.871 RESID 23 (P): CB 31.468 31.468 32.356 -0.888 RESID 24 (G): CA 44.548 44.548 45.177 -0.629 RESID 24 (G): H 7.893 7.893 8.056 -0.163 RESID 25 (D): HA 5.109 5.109 4.943 0.166 RESID 25 (D): CA 48.178 48.178 52.620 -4.441 RESID 25 (D): CB 35.945 35.945 41.242 -5.297 RESID 25 (D): H 7.766 7.766 7.683 0.083 RESID 26 (P): HA 4.292 4.292 4.426 -0.134 RESID 26 (P): CA 60.921 60.921 63.025 -2.104 RESID 26 (P): CB 31.683 31.683 32.375 -0.692 RESID 27 (Y): HA 5.461 5.461 5.000 0.461 RESID 27 (Y): CA 54.906 54.906 57.313 -2.407 RESID 27 (Y): CB 37.815 37.815 41.104 -3.289 RESID 27 (Y): H 7.461 7.461 7.738 -0.277 RESID 28 (G): CA 44.197 44.197 44.877 -0.680 RESID 28 (G): H 8.322 8.322 9.149 -0.827 RESID 29 (I): HA 4.764 4.764 5.281 -0.517 RESID 29 (I): CA 56.225 56.225 57.170 -0.945 RESID 29 (I): CB 38.513 38.513 41.581 -3.068 RESID 29 (I): H 8.680 8.680 8.526 0.154 RESID 30 (C): HA 5.216 5.216 5.440 -0.224 RESID 30 (C): CA 52.790 52.790 58.408 -5.618 RESID 30 (C): CB 39.006 39.006 25.616 13.390 RESID 30 (C): H 8.129 8.129 8.292 -0.163 RESID 31 (Y): HA 4.970 4.970 4.674 0.296 RESID 31 (Y): CA 54.809 54.809 56.899 -2.090 RESID 31 (Y): CB 40.611 40.611 41.570 -0.959 RESID 31 (Y): H 9.355 9.355 8.970 0.385 RESID 32 (I): HA 4.413 4.413 4.286 0.127 RESID 32 (I): CA 58.102 58.102 60.872 -2.770 RESID 32 (I): CB 36.849 36.849 39.083 -2.234 RESID 32 (I): H 8.084 8.084 8.531 -0.447 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.689 ----- -0.142 RESID 4 (E): ----- -0.295 ----- -2.795 -3.779 -0.077 RESID 5 (G): ----- ----- ----- -2.144 ----- 0.852 RESID 6 (E): ----- 0.121 ----- -2.220 -5.332 0.164 RESID 7 (E): ----- -0.052 ----- -2.469 -3.672 -0.127 RESID 8 (C): ----- 0.209 ----- -4.770 17.919 -0.279 RESID 9 (D): ----- 0.332 ----- -3.033 -6.719 -1.084 RESID 10 (V): ----- -0.740 ----- 0.676 -2.196 0.857 RESID 11 (E): ----- -0.048 ----- -4.087 -4.748 -0.681 RESID 12 (F): ----- 0.036 ----- -1.830 -0.114 -0.443 RESID 13 (N): ----- 0.056 ----- -1.009 -2.838 0.684 RESID 14 (P): ----- -0.655 ----- -2.277 -3.679 ----- RESID 15 (C): ----- -0.080 ----- -5.963 13.858 -1.067 RESID 16 (C): ----- 0.171 ----- -9.182 10.433 0.046 RESID 17 (P): ----- 0.240 ----- -2.554 -2.550 ----- RESID 18 (P): ----- 0.349 ----- -2.393 -0.785 ----- RESID 19 (L): ----- -0.537 ----- 0.470 -6.909 0.675 RESID 20 (T): ----- -0.108 ----- -2.144 -3.544 0.828 RESID 21 (C): ----- -0.498 ----- -5.356 10.435 -0.758 RESID 22 (I): ----- 0.043 ----- -4.327 -2.472 -0.479 RESID 23 (P): ----- 0.198 ----- -1.871 -0.888 ----- RESID 24 (G): ----- ----- ----- -0.629 ----- -0.163 RESID 25 (D): ----- 0.166 ----- -4.441 -5.297 0.083 RESID 26 (P): ----- -0.134 ----- -2.104 -0.692 ----- RESID 27 (Y): ----- 0.461 ----- -2.407 -3.289 -0.277 RESID 28 (G): ----- ----- ----- -0.680 ----- -0.827 RESID 29 (I): ----- -0.517 ----- -0.945 -3.068 0.154 RESID 30 (C): ----- -0.224 ----- -5.618 13.390 -0.163 RESID 31 (Y): ----- 0.296 ----- -2.090 -0.959 0.385 RESID 32 (I): ----- 0.127 ----- -2.770 -2.234 -0.447 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 35 Average Difference: 0.071 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.476 ppm Count: 31 Average Difference: 2.850 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 6.666 ppm Count: 27 Average Difference: 0.110 +/- 6.793 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 25 Average Difference: 0.091 +/- 0.577 ppm