For BMRB entry 18131: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.101 -1.401 RESID 10 (Y): CA 54.200 54.200 57.300 -3.100 RESID 10 (Y): CB 37.700 37.700 39.580 -1.879 RESID 11 (E): C 173.200 173.200 175.053 -1.853 RESID 11 (E): CA 54.500 54.500 56.385 -1.885 RESID 11 (E): CB 31.400 31.400 31.780 -0.380 RESID 12 (V): C 174.100 174.100 175.594 -1.494 RESID 12 (V): CA 61.000 61.000 62.131 -1.131 RESID 12 (V): CB 35.400 35.400 32.836 2.564 RESID 13 (H): C 172.900 172.900 173.980 -1.080 RESID 13 (H): CA 54.200 54.200 55.023 -0.823 RESID 13 (H): CB 31.200 31.200 30.956 0.244 RESID 14 (H): C 171.900 171.900 173.950 -2.050 RESID 14 (H): CA 53.700 53.700 55.255 -1.555 RESID 14 (H): CB 35.400 35.400 30.874 4.526 RESID 15 (Q): C 173.400 173.400 175.338 -1.938 RESID 15 (Q): CA 54.600 54.600 55.085 -0.485 RESID 15 (Q): CB 33.700 33.700 31.601 2.099 RESID 16 (K): C 173.500 173.500 175.860 -2.360 RESID 16 (K): CA 54.300 54.300 56.144 -1.844 RESID 16 (K): CB 36.200 36.200 32.992 3.208 RESID 17 (L): C 174.700 174.700 176.441 -1.741 RESID 17 (L): CA 53.900 53.900 54.472 -0.572 RESID 17 (L): CB 44.900 44.900 43.136 1.764 RESID 18 (V): C 174.100 174.100 175.014 -0.914 RESID 18 (V): CA 60.600 60.600 62.036 -1.436 RESID 18 (V): CB 35.300 35.300 33.504 1.796 RESID 19 (F): C 172.700 172.700 174.490 -1.790 RESID 19 (F): CA 56.100 56.100 57.820 -1.720 RESID 19 (F): CB 42.200 42.200 40.955 1.245 RESID 20 (F): C 172.300 172.300 173.681 -1.381 RESID 20 (F): CA 56.000 56.000 56.812 -0.812 RESID 20 (F): CB 42.900 42.900 40.615 2.285 RESID 21 (A): C 175.100 175.100 176.442 -1.342 RESID 21 (A): CA 49.700 49.700 51.988 -2.288 RESID 21 (A): CB 22.100 22.100 20.402 1.698 RESID 22 (E): C 176.000 176.000 175.244 0.756 RESID 22 (E): CA 54.400 54.400 56.021 -1.621 RESID 22 (E): CB 33.900 33.900 30.785 3.115 RESID 23 (D): C 174.400 174.400 174.693 -0.293 RESID 23 (D): CA 56.500 56.500 53.784 2.716 RESID 23 (D): CB 39.100 39.100 41.739 -2.639 RESID 24 (V): C 176.800 176.800 177.218 -0.418 RESID 24 (V): CA 60.100 60.100 63.214 -3.114 RESID 24 (V): CB 32.700 32.700 32.671 0.029 RESID 25 (G): C 171.500 171.500 173.679 -2.179 RESID 25 (G): CA 46.500 46.500 45.199 1.301 RESID 26 (S): C 173.800 173.800 172.832 0.968 RESID 26 (S): CA 55.700 55.700 56.892 -1.192 RESID 26 (S): CB 65.300 65.300 65.687 -0.387 RESID 27 (N): C 174.300 174.300 176.021 -1.721 RESID 27 (N): CA 53.100 53.100 53.915 -0.815 RESID 27 (N): CB 40.800 40.800 39.201 1.599 RESID 28 (K): C 175.300 175.300 177.171 -1.871 RESID 28 (K): CA 55.500 55.500 57.601 -2.101 RESID 28 (K): CB 35.500 35.500 32.873 2.627 RESID 29 (G): C 171.700 171.700 173.479 -1.779 RESID 29 (G): CA 43.500 43.500 44.671 -1.171 RESID 30 (A): C 175.200 175.200 177.086 -1.886 RESID 30 (A): CA 49.800 49.800 51.700 -1.900 RESID 30 (A): CB 21.300 21.300 18.634 2.666 RESID 31 (I): C 173.600 173.600 174.760 -1.160 RESID 31 (I): CA 60.800 60.800 60.460 0.340 RESID 31 (I): CB 39.900 39.900 40.208 -0.308 RESID 32 (I): C 175.700 175.700 175.838 -0.138 RESID 32 (I): CA 57.200 57.200 61.040 -3.840 RESID 32 (I): CB 42.200 42.200 38.153 4.048 RESID 33 (G): C 171.700 171.700 173.562 -1.862 RESID 33 (G): CA 48.100 48.100 44.932 3.168 RESID 34 (L): C 173.200 173.200 176.133 -2.933 RESID 34 (L): CA 54.200 54.200 54.301 -0.101 RESID 34 (L): CB 45.800 45.800 44.982 0.818 RESID 35 (M): C 172.900 172.900 174.883 -1.983 RESID 35 (M): CA 54.100 54.100 55.038 -0.938 RESID 35 (M): CB 36.400 36.400 33.803 2.597 RESID 36 (V): C 175.400 175.400 175.295 0.105 RESID 36 (V): CA 58.900 58.900 62.222 -3.322 RESID 36 (V): CB 35.100 35.100 31.497 3.603 RESID 37 (G): C 172.300 172.300 174.639 -2.339 RESID 37 (G): CA 48.300 48.300 45.233 3.067 RESID 38 (G): C 171.300 171.300 173.994 -2.694 RESID 38 (G): CA 44.100 44.100 45.781 -1.681 RESID 39 (V): C 173.500 173.500 176.206 -2.706 RESID 39 (V): CA 60.600 60.600 61.258 -0.658 RESID 39 (V): CB 34.100 34.100 34.583 -0.483 N HA C CA CB H RESID 11 (E): ----- ----- -1.853 -1.885 -0.380 ----- RESID 12 (V): ----- ----- -1.494 -1.131 2.564 ----- RESID 13 (H): ----- ----- -1.080 -0.823 0.244 ----- RESID 14 (H): ----- ----- -2.050 -1.555 4.526 ----- RESID 15 (Q): ----- ----- -1.938 -0.485 2.099 ----- RESID 16 (K): ----- ----- -2.360 -1.844 3.208 ----- RESID 17 (L): ----- ----- -1.741 -0.572 1.764 ----- RESID 18 (V): ----- ----- -0.914 -1.436 1.796 ----- RESID 19 (F): ----- ----- -1.790 -1.720 1.245 ----- RESID 20 (F): ----- ----- -1.381 -0.812 2.285 ----- RESID 21 (A): ----- ----- -1.342 -2.288 1.698 ----- RESID 22 (E): ----- ----- 0.756 -1.621 3.115 ----- RESID 23 (D): ----- ----- -0.293 2.716 -2.639 ----- RESID 24 (V): ----- ----- -0.418 -3.114 0.029 ----- RESID 25 (G): ----- ----- -2.179 1.301 ----- ----- RESID 26 (S): ----- ----- 0.968 -1.192 -0.387 ----- RESID 27 (N): ----- ----- -1.721 -0.815 1.599 ----- RESID 28 (K): ----- ----- -1.871 -2.101 2.627 ----- RESID 29 (G): ----- ----- -1.779 -1.171 ----- ----- RESID 30 (A): ----- ----- -1.886 -1.900 2.666 ----- RESID 31 (I): ----- ----- -1.160 0.340 -0.308 ----- RESID 32 (I): ----- ----- -0.138 -3.840 4.048 ----- RESID 33 (G): ----- ----- -1.862 3.168 ----- ----- RESID 34 (L): ----- ----- -2.933 -0.101 0.818 ----- RESID 35 (M): ----- ----- -1.983 -0.938 2.597 ----- RESID 36 (V): ----- ----- 0.105 -3.322 3.603 ----- RESID 37 (G): ----- ----- -2.339 3.067 ----- ----- RESID 38 (G): ----- ----- -2.694 -1.681 ----- ----- RESID 39 (V): ----- ----- -2.706 -0.658 -0.483 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.734 ppm Count: 30 Average Difference: 1.449 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.956 ppm Count: 30 Average Difference: 0.984 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 2.298 ppm Count: 25 Average Difference: -1.458 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.342 -1.642 RESID 10 (Y): CA 54.200 54.200 57.630 -3.429 RESID 10 (Y): CB 37.700 37.700 39.459 -1.759 RESID 11 (E): C 173.200 173.200 174.602 -1.402 RESID 11 (E): CA 54.500 54.500 55.535 -1.035 RESID 11 (E): CB 31.400 31.400 30.553 0.847 RESID 12 (V): C 174.100 174.100 175.024 -0.924 RESID 12 (V): CA 61.000 61.000 61.573 -0.573 RESID 12 (V): CB 35.400 35.400 32.788 2.612 RESID 13 (H): C 172.900 172.900 174.884 -1.984 RESID 13 (H): CA 54.200 54.200 54.924 -0.724 RESID 13 (H): CB 31.200 31.200 31.493 -0.293 RESID 14 (H): C 171.900 171.900 174.960 -3.060 RESID 14 (H): CA 53.700 53.700 55.986 -2.286 RESID 14 (H): CB 35.400 35.400 30.779 4.621 RESID 15 (Q): C 173.400 173.400 175.340 -1.940 RESID 15 (Q): CA 54.600 54.600 55.139 -0.539 RESID 15 (Q): CB 33.700 33.700 31.219 2.481 RESID 16 (K): C 173.500 173.500 175.613 -2.113 RESID 16 (K): CA 54.300 54.300 55.843 -1.543 RESID 16 (K): CB 36.200 36.200 32.877 3.323 RESID 17 (L): C 174.700 174.700 175.574 -0.874 RESID 17 (L): CA 53.900 53.900 54.531 -0.631 RESID 17 (L): CB 44.900 44.900 43.069 1.831 RESID 18 (V): C 174.100 174.100 174.991 -0.891 RESID 18 (V): CA 60.600 60.600 61.894 -1.294 RESID 18 (V): CB 35.300 35.300 33.632 1.668 RESID 19 (F): C 172.700 172.700 175.074 -2.374 RESID 19 (F): CA 56.100 56.100 57.781 -1.681 RESID 19 (F): CB 42.200 42.200 41.801 0.399 RESID 20 (F): C 172.300 172.300 173.913 -1.613 RESID 20 (F): CA 56.000 56.000 57.314 -1.314 RESID 20 (F): CB 42.900 42.900 40.485 2.415 RESID 21 (A): C 175.100 175.100 176.662 -1.562 RESID 21 (A): CA 49.700 49.700 52.074 -2.374 RESID 21 (A): CB 22.100 22.100 20.092 2.008 RESID 22 (E): C 176.000 176.000 175.008 0.992 RESID 22 (E): CA 54.400 54.400 56.456 -2.056 RESID 22 (E): CB 33.900 33.900 31.949 1.951 RESID 23 (D): C 174.400 174.400 175.077 -0.677 RESID 23 (D): CA 56.500 56.500 54.730 1.770 RESID 23 (D): CB 39.100 39.100 40.321 -1.221 RESID 24 (V): C 176.800 176.800 176.997 -0.197 RESID 24 (V): CA 60.100 60.100 61.304 -1.204 RESID 24 (V): CB 32.700 32.700 32.782 -0.083 RESID 25 (G): C 171.500 171.500 174.808 -3.308 RESID 25 (G): CA 46.500 46.500 46.251 0.249 RESID 26 (S): C 173.800 173.800 173.643 0.157 RESID 26 (S): CA 55.700 55.700 57.910 -2.210 RESID 26 (S): CB 65.300 65.300 65.058 0.242 RESID 27 (N): C 174.300 174.300 176.330 -2.030 RESID 27 (N): CA 53.100 53.100 53.490 -0.390 RESID 27 (N): CB 40.800 40.800 39.096 1.704 RESID 28 (K): C 175.300 175.300 177.943 -2.643 RESID 28 (K): CA 55.500 55.500 58.208 -2.708 RESID 28 (K): CB 35.500 35.500 32.711 2.789 RESID 29 (G): C 171.700 171.700 173.869 -2.169 RESID 29 (G): CA 43.500 43.500 45.632 -2.132 RESID 30 (A): C 175.200 175.200 176.308 -1.108 RESID 30 (A): CA 49.800 49.800 52.144 -2.344 RESID 30 (A): CB 21.300 21.300 19.895 1.405 RESID 31 (I): C 173.600 173.600 174.782 -1.182 RESID 31 (I): CA 60.800 60.800 61.504 -0.704 RESID 31 (I): CB 39.900 39.900 39.082 0.818 RESID 32 (I): C 175.700 175.700 176.088 -0.388 RESID 32 (I): CA 57.200 57.200 60.998 -3.798 RESID 32 (I): CB 42.200 42.200 38.556 3.644 RESID 33 (G): C 171.700 171.700 173.564 -1.864 RESID 33 (G): CA 48.100 48.100 44.998 3.102 RESID 34 (L): C 173.200 173.200 176.628 -3.428 RESID 34 (L): CA 54.200 54.200 54.234 -0.034 RESID 34 (L): CB 45.800 45.800 44.880 0.920 RESID 35 (M): C 172.900 172.900 175.100 -2.200 RESID 35 (M): CA 54.100 54.100 54.922 -0.822 RESID 35 (M): CB 36.400 36.400 32.798 3.602 RESID 36 (V): C 175.400 175.400 176.262 -0.862 RESID 36 (V): CA 58.900 58.900 61.798 -2.898 RESID 36 (V): CB 35.100 35.100 32.059 3.041 RESID 37 (G): C 172.300 172.300 174.883 -2.583 RESID 37 (G): CA 48.300 48.300 44.596 3.704 RESID 38 (G): C 171.300 171.300 174.583 -3.283 RESID 38 (G): CA 44.100 44.100 45.281 -1.181 RESID 39 (V): C 173.500 173.500 176.401 -2.901 RESID 39 (V): CA 60.600 60.600 61.314 -0.714 RESID 39 (V): CB 34.100 34.100 33.367 0.733 N HA C CA CB H RESID 11 (E): ----- ----- -1.402 -1.035 0.847 ----- RESID 12 (V): ----- ----- -0.924 -0.573 2.612 ----- RESID 13 (H): ----- ----- -1.984 -0.724 -0.293 ----- RESID 14 (H): ----- ----- -3.060 -2.286 4.621 ----- RESID 15 (Q): ----- ----- -1.940 -0.539 2.481 ----- RESID 16 (K): ----- ----- -2.113 -1.543 3.323 ----- RESID 17 (L): ----- ----- -0.874 -0.631 1.831 ----- RESID 18 (V): ----- ----- -0.891 -1.294 1.668 ----- RESID 19 (F): ----- ----- -2.374 -1.681 0.399 ----- RESID 20 (F): ----- ----- -1.613 -1.314 2.415 ----- RESID 21 (A): ----- ----- -1.562 -2.374 2.008 ----- RESID 22 (E): ----- ----- 0.992 -2.056 1.951 ----- RESID 23 (D): ----- ----- -0.677 1.770 -1.221 ----- RESID 24 (V): ----- ----- -0.197 -1.204 -0.083 ----- RESID 25 (G): ----- ----- -3.308 0.249 ----- ----- RESID 26 (S): ----- ----- 0.157 -2.210 0.242 ----- RESID 27 (N): ----- ----- -2.030 -0.390 1.704 ----- RESID 28 (K): ----- ----- -2.643 -2.708 2.789 ----- RESID 29 (G): ----- ----- -2.169 -2.132 ----- ----- RESID 30 (A): ----- ----- -1.108 -2.344 1.405 ----- RESID 31 (I): ----- ----- -1.182 -0.704 0.818 ----- RESID 32 (I): ----- ----- -0.388 -3.798 3.644 ----- RESID 33 (G): ----- ----- -1.864 3.102 ----- ----- RESID 34 (L): ----- ----- -3.428 -0.034 0.920 ----- RESID 35 (M): ----- ----- -2.200 -0.822 3.602 ----- RESID 36 (V): ----- ----- -0.862 -2.898 3.041 ----- RESID 37 (G): ----- ----- -2.583 3.704 ----- ----- RESID 38 (G): ----- ----- -3.283 -1.181 ----- ----- RESID 39 (V): ----- ----- -2.901 -0.714 0.733 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.975 ppm Count: 30 Average Difference: 1.668 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.953 ppm Count: 30 Average Difference: 1.060 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 2.200 ppm Count: 25 Average Difference: -1.588 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 176.096 -2.396 RESID 10 (Y): CA 54.200 54.200 57.353 -3.153 RESID 10 (Y): CB 37.700 37.700 39.667 -1.967 RESID 11 (E): C 173.200 173.200 175.579 -2.379 RESID 11 (E): CA 54.500 54.500 56.367 -1.867 RESID 11 (E): CB 31.400 31.400 29.472 1.928 RESID 12 (V): C 174.100 174.100 174.346 -0.246 RESID 12 (V): CA 61.000 61.000 60.391 0.609 RESID 12 (V): CB 35.400 35.400 34.142 1.258 RESID 13 (H): C 172.900 172.900 173.416 -0.516 RESID 13 (H): CA 54.200 54.200 56.062 -1.862 RESID 13 (H): CB 31.200 31.200 30.455 0.745 RESID 14 (H): C 171.900 171.900 173.772 -1.872 RESID 14 (H): CA 53.700 53.700 55.556 -1.856 RESID 14 (H): CB 35.400 35.400 32.348 3.052 RESID 15 (Q): C 173.400 173.400 174.187 -0.787 RESID 15 (Q): CA 54.600 54.600 55.170 -0.571 RESID 15 (Q): CB 33.700 33.700 31.394 2.306 RESID 16 (K): C 173.500 173.500 176.269 -2.769 RESID 16 (K): CA 54.300 54.300 56.086 -1.786 RESID 16 (K): CB 36.200 36.200 32.733 3.467 RESID 17 (L): C 174.700 174.700 175.899 -1.199 RESID 17 (L): CA 53.900 53.900 54.351 -0.451 RESID 17 (L): CB 44.900 44.900 43.212 1.688 RESID 18 (V): C 174.100 174.100 175.019 -0.919 RESID 18 (V): CA 60.600 60.600 61.931 -1.331 RESID 18 (V): CB 35.300 35.300 33.797 1.504 RESID 19 (F): C 172.700 172.700 175.211 -2.511 RESID 19 (F): CA 56.100 56.100 57.630 -1.530 RESID 19 (F): CB 42.200 42.200 40.563 1.637 RESID 20 (F): C 172.300 172.300 174.257 -1.957 RESID 20 (F): CA 56.000 56.000 57.170 -1.170 RESID 20 (F): CB 42.900 42.900 40.535 2.365 RESID 21 (A): C 175.100 175.100 176.791 -1.691 RESID 21 (A): CA 49.700 49.700 51.595 -1.895 RESID 21 (A): CB 22.100 22.100 20.631 1.469 RESID 22 (E): C 176.000 176.000 176.651 -0.651 RESID 22 (E): CA 54.400 54.400 55.293 -0.893 RESID 22 (E): CB 33.900 33.900 30.238 3.662 RESID 23 (D): C 174.400 174.400 177.457 -3.057 RESID 23 (D): CA 56.500 56.500 56.329 0.171 RESID 23 (D): CB 39.100 39.100 40.466 -1.366 RESID 24 (V): C 176.800 176.800 177.182 -0.382 RESID 24 (V): CA 60.100 60.100 63.502 -3.402 RESID 24 (V): CB 32.700 32.700 32.767 -0.067 RESID 25 (G): C 171.500 171.500 173.832 -2.332 RESID 25 (G): CA 46.500 46.500 44.972 1.528 RESID 26 (S): C 173.800 173.800 174.740 -0.940 RESID 26 (S): CA 55.700 55.700 57.899 -2.199 RESID 26 (S): CB 65.300 65.300 63.116 2.184 RESID 27 (N): C 174.300 174.300 176.180 -1.880 RESID 27 (N): CA 53.100 53.100 52.727 0.373 RESID 27 (N): CB 40.800 40.800 39.886 0.914 RESID 28 (K): C 175.300 175.300 177.369 -2.069 RESID 28 (K): CA 55.500 55.500 57.808 -2.308 RESID 28 (K): CB 35.500 35.500 32.552 2.948 RESID 29 (G): C 171.700 171.700 172.960 -1.260 RESID 29 (G): CA 43.500 43.500 44.333 -0.833 RESID 30 (A): C 175.200 175.200 176.824 -1.624 RESID 30 (A): CA 49.800 49.800 51.459 -1.659 RESID 30 (A): CB 21.300 21.300 18.534 2.766 RESID 31 (I): C 173.600 173.600 175.039 -1.439 RESID 31 (I): CA 60.800 60.800 60.162 0.638 RESID 31 (I): CB 39.900 39.900 40.441 -0.541 RESID 32 (I): C 175.700 175.700 176.046 -0.346 RESID 32 (I): CA 57.200 57.200 61.018 -3.818 RESID 32 (I): CB 42.200 42.200 38.312 3.888 RESID 33 (G): C 171.700 171.700 173.513 -1.813 RESID 33 (G): CA 48.100 48.100 45.045 3.054 RESID 34 (L): C 173.200 173.200 176.394 -3.194 RESID 34 (L): CA 54.200 54.200 53.804 0.396 RESID 34 (L): CB 45.800 45.800 45.150 0.650 RESID 35 (M): C 172.900 172.900 175.195 -2.295 RESID 35 (M): CA 54.100 54.100 54.842 -0.742 RESID 35 (M): CB 36.400 36.400 33.254 3.146 RESID 36 (V): C 175.400 175.400 176.487 -1.087 RESID 36 (V): CA 58.900 58.900 62.045 -3.145 RESID 36 (V): CB 35.100 35.100 31.892 3.208 RESID 37 (G): C 172.300 172.300 174.807 -2.507 RESID 37 (G): CA 48.300 48.300 44.604 3.696 RESID 38 (G): C 171.300 171.300 174.535 -3.235 RESID 38 (G): CA 44.100 44.100 45.325 -1.225 RESID 39 (V): C 173.500 173.500 176.687 -3.187 RESID 39 (V): CA 60.600 60.600 61.157 -0.557 RESID 39 (V): CB 34.100 34.100 33.986 0.114 N HA C CA CB H RESID 11 (E): ----- ----- -2.379 -1.867 1.928 ----- RESID 12 (V): ----- ----- -0.246 0.609 1.258 ----- RESID 13 (H): ----- ----- -0.516 -1.862 0.745 ----- RESID 14 (H): ----- ----- -1.872 -1.856 3.052 ----- RESID 15 (Q): ----- ----- -0.787 -0.571 2.306 ----- RESID 16 (K): ----- ----- -2.769 -1.786 3.467 ----- RESID 17 (L): ----- ----- -1.199 -0.451 1.688 ----- RESID 18 (V): ----- ----- -0.919 -1.331 1.504 ----- RESID 19 (F): ----- ----- -2.511 -1.530 1.637 ----- RESID 20 (F): ----- ----- -1.957 -1.170 2.365 ----- RESID 21 (A): ----- ----- -1.691 -1.895 1.469 ----- RESID 22 (E): ----- ----- -0.651 -0.893 3.662 ----- RESID 23 (D): ----- ----- -3.057 0.171 -1.366 ----- RESID 24 (V): ----- ----- -0.382 -3.402 -0.067 ----- RESID 25 (G): ----- ----- -2.332 1.528 ----- ----- RESID 26 (S): ----- ----- -0.940 -2.199 2.184 ----- RESID 27 (N): ----- ----- -1.880 0.373 0.914 ----- RESID 28 (K): ----- ----- -2.069 -2.308 2.948 ----- RESID 29 (G): ----- ----- -1.260 -0.833 ----- ----- RESID 30 (A): ----- ----- -1.624 -1.659 2.766 ----- RESID 31 (I): ----- ----- -1.439 0.638 -0.541 ----- RESID 32 (I): ----- ----- -0.346 -3.818 3.888 ----- RESID 33 (G): ----- ----- -1.813 3.054 ----- ----- RESID 34 (L): ----- ----- -3.194 0.396 0.650 ----- RESID 35 (M): ----- ----- -2.295 -0.742 3.146 ----- RESID 36 (V): ----- ----- -1.087 -3.145 3.208 ----- RESID 37 (G): ----- ----- -2.507 3.696 ----- ----- RESID 38 (G): ----- ----- -3.235 -1.225 ----- ----- RESID 39 (V): ----- ----- -3.187 -0.557 0.114 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.967 ppm Count: 30 Average Difference: 1.751 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.935 ppm Count: 30 Average Difference: 0.926 +/- 1.728 ppm DATA CS_STAT_INFO CB RMS: 2.238 ppm Count: 25 Average Difference: -1.638 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.453 -1.753 RESID 10 (Y): CA 54.200 54.200 57.749 -3.549 RESID 10 (Y): CB 37.700 37.700 39.357 -1.657 RESID 11 (E): C 173.200 173.200 174.997 -1.797 RESID 11 (E): CA 54.500 54.500 55.839 -1.339 RESID 11 (E): CB 31.400 31.400 31.731 -0.331 RESID 12 (V): C 174.100 174.100 174.913 -0.813 RESID 12 (V): CA 61.000 61.000 61.777 -0.777 RESID 12 (V): CB 35.400 35.400 32.712 2.688 RESID 13 (H): C 172.900 172.900 174.678 -1.778 RESID 13 (H): CA 54.200 54.200 54.737 -0.537 RESID 13 (H): CB 31.200 31.200 32.436 -1.236 RESID 14 (H): C 171.900 171.900 174.019 -2.119 RESID 14 (H): CA 53.700 53.700 55.572 -1.872 RESID 14 (H): CB 35.400 35.400 31.535 3.865 RESID 15 (Q): C 173.400 173.400 174.395 -0.995 RESID 15 (Q): CA 54.600 54.600 55.152 -0.552 RESID 15 (Q): CB 33.700 33.700 31.891 1.809 RESID 16 (K): C 173.500 173.500 176.056 -2.556 RESID 16 (K): CA 54.300 54.300 56.148 -1.848 RESID 16 (K): CB 36.200 36.200 32.963 3.237 RESID 17 (L): C 174.700 174.700 175.919 -1.219 RESID 17 (L): CA 53.900 53.900 54.257 -0.356 RESID 17 (L): CB 44.900 44.900 42.853 2.047 RESID 18 (V): C 174.100 174.100 174.626 -0.526 RESID 18 (V): CA 60.600 60.600 61.684 -1.085 RESID 18 (V): CB 35.300 35.300 33.483 1.817 RESID 19 (F): C 172.700 172.700 175.102 -2.402 RESID 19 (F): CA 56.100 56.100 57.680 -1.580 RESID 19 (F): CB 42.200 42.200 41.188 1.012 RESID 20 (F): C 172.300 172.300 175.268 -2.968 RESID 20 (F): CA 56.000 56.000 57.715 -1.715 RESID 20 (F): CB 42.900 42.900 40.498 2.402 RESID 21 (A): C 175.100 175.100 176.905 -1.805 RESID 21 (A): CA 49.700 49.700 51.685 -1.985 RESID 21 (A): CB 22.100 22.100 20.408 1.692 RESID 22 (E): C 176.000 176.000 176.161 -0.161 RESID 22 (E): CA 54.400 54.400 55.868 -1.468 RESID 22 (E): CB 33.900 33.900 30.462 3.438 RESID 23 (D): C 174.400 174.400 176.288 -1.888 RESID 23 (D): CA 56.500 56.500 55.892 0.608 RESID 23 (D): CB 39.100 39.100 40.978 -1.878 RESID 24 (V): C 176.800 176.800 176.282 0.518 RESID 24 (V): CA 60.100 60.100 63.365 -3.265 RESID 24 (V): CB 32.700 32.700 31.155 1.544 RESID 25 (G): C 171.500 171.500 174.337 -2.837 RESID 25 (G): CA 46.500 46.500 44.922 1.578 RESID 26 (S): C 173.800 173.800 174.378 -0.578 RESID 26 (S): CA 55.700 55.700 58.358 -2.658 RESID 26 (S): CB 65.300 65.300 64.053 1.247 RESID 27 (N): C 174.300 174.300 175.618 -1.318 RESID 27 (N): CA 53.100 53.100 52.567 0.533 RESID 27 (N): CB 40.800 40.800 40.026 0.774 RESID 28 (K): C 175.300 175.300 177.219 -1.919 RESID 28 (K): CA 55.500 55.500 57.805 -2.305 RESID 28 (K): CB 35.500 35.500 32.498 3.002 RESID 29 (G): C 171.700 171.700 172.927 -1.227 RESID 29 (G): CA 43.500 43.500 44.155 -0.655 RESID 30 (A): C 175.200 175.200 176.764 -1.564 RESID 30 (A): CA 49.800 49.800 51.445 -1.645 RESID 30 (A): CB 21.300 21.300 19.580 1.720 RESID 31 (I): C 173.600 173.600 174.920 -1.320 RESID 31 (I): CA 60.800 60.800 59.958 0.842 RESID 31 (I): CB 39.900 39.900 40.333 -0.433 RESID 32 (I): C 175.700 175.700 175.933 -0.233 RESID 32 (I): CA 57.200 57.200 61.086 -3.885 RESID 32 (I): CB 42.200 42.200 38.073 4.127 RESID 33 (G): C 171.700 171.700 173.583 -1.883 RESID 33 (G): CA 48.100 48.100 44.917 3.183 RESID 34 (L): C 173.200 173.200 176.157 -2.957 RESID 34 (L): CA 54.200 54.200 54.335 -0.135 RESID 34 (L): CB 45.800 45.800 44.960 0.840 RESID 35 (M): C 172.900 172.900 175.043 -2.143 RESID 35 (M): CA 54.100 54.100 55.014 -0.914 RESID 35 (M): CB 36.400 36.400 32.959 3.441 RESID 36 (V): C 175.400 175.400 175.730 -0.330 RESID 36 (V): CA 58.900 58.900 62.281 -3.381 RESID 36 (V): CB 35.100 35.100 31.009 4.090 RESID 37 (G): C 172.300 172.300 174.401 -2.101 RESID 37 (G): CA 48.300 48.300 45.531 2.769 RESID 38 (G): C 171.300 171.300 174.069 -2.769 RESID 38 (G): CA 44.100 44.100 45.060 -0.960 RESID 39 (V): C 173.500 173.500 176.016 -2.516 RESID 39 (V): CA 60.600 60.600 60.408 0.191 RESID 39 (V): CB 34.100 34.100 33.253 0.847 N HA C CA CB H RESID 11 (E): ----- ----- -1.797 -1.339 -0.331 ----- RESID 12 (V): ----- ----- -0.813 -0.777 2.688 ----- RESID 13 (H): ----- ----- -1.778 -0.537 -1.236 ----- RESID 14 (H): ----- ----- -2.119 -1.872 3.865 ----- RESID 15 (Q): ----- ----- -0.995 -0.552 1.809 ----- RESID 16 (K): ----- ----- -2.556 -1.848 3.237 ----- RESID 17 (L): ----- ----- -1.219 -0.356 2.047 ----- RESID 18 (V): ----- ----- -0.526 -1.085 1.817 ----- RESID 19 (F): ----- ----- -2.402 -1.580 1.012 ----- RESID 20 (F): ----- ----- -2.968 -1.715 2.402 ----- RESID 21 (A): ----- ----- -1.805 -1.985 1.692 ----- RESID 22 (E): ----- ----- -0.161 -1.468 3.438 ----- RESID 23 (D): ----- ----- -1.888 0.608 -1.878 ----- RESID 24 (V): ----- ----- 0.518 -3.265 1.544 ----- RESID 25 (G): ----- ----- -2.837 1.578 ----- ----- RESID 26 (S): ----- ----- -0.578 -2.658 1.247 ----- RESID 27 (N): ----- ----- -1.318 0.533 0.774 ----- RESID 28 (K): ----- ----- -1.919 -2.305 3.002 ----- RESID 29 (G): ----- ----- -1.227 -0.655 ----- ----- RESID 30 (A): ----- ----- -1.564 -1.645 1.720 ----- RESID 31 (I): ----- ----- -1.320 0.842 -0.433 ----- RESID 32 (I): ----- ----- -0.233 -3.885 4.127 ----- RESID 33 (G): ----- ----- -1.883 3.183 ----- ----- RESID 34 (L): ----- ----- -2.957 -0.135 0.840 ----- RESID 35 (M): ----- ----- -2.143 -0.914 3.441 ----- RESID 36 (V): ----- ----- -0.330 -3.381 4.090 ----- RESID 37 (G): ----- ----- -2.101 2.769 ----- ----- RESID 38 (G): ----- ----- -2.769 -0.960 ----- ----- RESID 39 (V): ----- ----- -2.516 0.191 0.847 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.831 ppm Count: 30 Average Difference: 1.599 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 30 Average Difference: 0.959 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 2.337 ppm Count: 25 Average Difference: -1.604 +/- 1.734 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.816 -2.116 RESID 10 (Y): CA 54.200 54.200 57.633 -3.433 RESID 10 (Y): CB 37.700 37.700 39.529 -1.829 RESID 11 (E): C 173.200 173.200 175.223 -2.023 RESID 11 (E): CA 54.500 54.500 55.782 -1.282 RESID 11 (E): CB 31.400 31.400 32.313 -0.913 RESID 12 (V): C 174.100 174.100 175.266 -1.166 RESID 12 (V): CA 61.000 61.000 62.109 -1.109 RESID 12 (V): CB 35.400 35.400 33.001 2.399 RESID 13 (H): C 172.900 172.900 174.359 -1.459 RESID 13 (H): CA 54.200 54.200 55.231 -1.031 RESID 13 (H): CB 31.200 31.200 31.281 -0.081 RESID 14 (H): C 171.900 171.900 174.507 -2.607 RESID 14 (H): CA 53.700 53.700 55.700 -2.000 RESID 14 (H): CB 35.400 35.400 30.779 4.620 RESID 15 (Q): C 173.400 173.400 174.384 -0.984 RESID 15 (Q): CA 54.600 54.600 55.161 -0.561 RESID 15 (Q): CB 33.700 33.700 30.986 2.713 RESID 16 (K): C 173.500 173.500 176.293 -2.793 RESID 16 (K): CA 54.300 54.300 56.067 -1.767 RESID 16 (K): CB 36.200 36.200 32.821 3.380 RESID 17 (L): C 174.700 174.700 175.945 -1.245 RESID 17 (L): CA 53.900 53.900 54.328 -0.428 RESID 17 (L): CB 44.900 44.900 43.012 1.888 RESID 18 (V): C 174.100 174.100 174.720 -0.620 RESID 18 (V): CA 60.600 60.600 61.828 -1.228 RESID 18 (V): CB 35.300 35.300 33.624 1.676 RESID 19 (F): C 172.700 172.700 175.028 -2.328 RESID 19 (F): CA 56.100 56.100 57.549 -1.449 RESID 19 (F): CB 42.200 42.200 41.026 1.174 RESID 20 (F): C 172.300 172.300 174.307 -2.007 RESID 20 (F): CA 56.000 56.000 57.230 -1.230 RESID 20 (F): CB 42.900 42.900 40.550 2.350 RESID 21 (A): C 175.100 175.100 176.432 -1.332 RESID 21 (A): CA 49.700 49.700 51.738 -2.038 RESID 21 (A): CB 22.100 22.100 19.733 2.367 RESID 22 (E): C 176.000 176.000 175.745 0.255 RESID 22 (E): CA 54.400 54.400 56.758 -2.358 RESID 22 (E): CB 33.900 33.900 31.927 1.974 RESID 23 (D): C 174.400 174.400 175.688 -1.288 RESID 23 (D): CA 56.500 56.500 54.581 1.919 RESID 23 (D): CB 39.100 39.100 40.543 -1.443 RESID 24 (V): C 176.800 176.800 176.545 0.255 RESID 24 (V): CA 60.100 60.100 61.174 -1.074 RESID 24 (V): CB 32.700 32.700 32.813 -0.113 RESID 25 (G): C 171.500 171.500 175.000 -3.500 RESID 25 (G): CA 46.500 46.500 46.214 0.286 RESID 26 (S): C 173.800 173.800 173.773 0.027 RESID 26 (S): CA 55.700 55.700 57.821 -2.121 RESID 26 (S): CB 65.300 65.300 64.458 0.842 RESID 27 (N): C 174.300 174.300 176.057 -1.757 RESID 27 (N): CA 53.100 53.100 54.150 -1.050 RESID 27 (N): CB 40.800 40.800 39.202 1.598 RESID 28 (K): C 175.300 175.300 176.267 -0.967 RESID 28 (K): CA 55.500 55.500 56.388 -0.888 RESID 28 (K): CB 35.500 35.500 31.267 4.233 RESID 29 (G): C 171.700 171.700 174.454 -2.754 RESID 29 (G): CA 43.500 43.500 44.762 -1.262 RESID 30 (A): C 175.200 175.200 176.533 -1.333 RESID 30 (A): CA 49.800 49.800 51.876 -2.076 RESID 30 (A): CB 21.300 21.300 18.052 3.248 RESID 31 (I): C 173.600 173.600 175.421 -1.821 RESID 31 (I): CA 60.800 60.800 60.973 -0.173 RESID 31 (I): CB 39.900 39.900 40.970 -1.070 RESID 32 (I): C 175.700 175.700 175.792 -0.092 RESID 32 (I): CA 57.200 57.200 60.944 -3.744 RESID 32 (I): CB 42.200 42.200 38.914 3.286 RESID 33 (G): C 171.700 171.700 173.429 -1.729 RESID 33 (G): CA 48.100 48.100 44.992 3.108 RESID 34 (L): C 173.200 173.200 176.053 -2.853 RESID 34 (L): CA 54.200 54.200 55.083 -0.883 RESID 34 (L): CB 45.800 45.800 44.708 1.092 RESID 35 (M): C 172.900 172.900 175.746 -2.846 RESID 35 (M): CA 54.100 54.100 54.524 -0.424 RESID 35 (M): CB 36.400 36.400 32.122 4.278 RESID 36 (V): C 175.400 175.400 176.778 -1.378 RESID 36 (V): CA 58.900 58.900 61.999 -3.099 RESID 36 (V): CB 35.100 35.100 32.438 2.662 RESID 37 (G): C 172.300 172.300 175.377 -3.077 RESID 37 (G): CA 48.300 48.300 45.351 2.949 RESID 38 (G): C 171.300 171.300 175.015 -3.715 RESID 38 (G): CA 44.100 44.100 44.913 -0.813 RESID 39 (V): C 173.500 173.500 177.319 -3.819 RESID 39 (V): CA 60.600 60.600 61.414 -0.814 RESID 39 (V): CB 34.100 34.100 31.825 2.275 N HA C CA CB H RESID 11 (E): ----- ----- -2.023 -1.282 -0.913 ----- RESID 12 (V): ----- ----- -1.166 -1.109 2.399 ----- RESID 13 (H): ----- ----- -1.459 -1.031 -0.081 ----- RESID 14 (H): ----- ----- -2.607 -2.000 4.620 ----- RESID 15 (Q): ----- ----- -0.984 -0.561 2.713 ----- RESID 16 (K): ----- ----- -2.793 -1.767 3.380 ----- RESID 17 (L): ----- ----- -1.245 -0.428 1.888 ----- RESID 18 (V): ----- ----- -0.620 -1.228 1.676 ----- RESID 19 (F): ----- ----- -2.328 -1.449 1.174 ----- RESID 20 (F): ----- ----- -2.007 -1.230 2.350 ----- RESID 21 (A): ----- ----- -1.332 -2.038 2.367 ----- RESID 22 (E): ----- ----- 0.255 -2.358 1.974 ----- RESID 23 (D): ----- ----- -1.288 1.919 -1.443 ----- RESID 24 (V): ----- ----- 0.255 -1.074 -0.113 ----- RESID 25 (G): ----- ----- -3.500 0.286 ----- ----- RESID 26 (S): ----- ----- 0.027 -2.121 0.842 ----- RESID 27 (N): ----- ----- -1.757 -1.050 1.598 ----- RESID 28 (K): ----- ----- -0.967 -0.888 4.233 ----- RESID 29 (G): ----- ----- -2.754 -1.262 ----- ----- RESID 30 (A): ----- ----- -1.333 -2.076 3.248 ----- RESID 31 (I): ----- ----- -1.821 -0.173 -1.070 ----- RESID 32 (I): ----- ----- -0.092 -3.744 3.286 ----- RESID 33 (G): ----- ----- -1.729 3.108 ----- ----- RESID 34 (L): ----- ----- -2.853 -0.883 1.092 ----- RESID 35 (M): ----- ----- -2.846 -0.424 4.278 ----- RESID 36 (V): ----- ----- -1.378 -3.099 2.662 ----- RESID 37 (G): ----- ----- -3.077 2.949 ----- ----- RESID 38 (G): ----- ----- -3.715 -0.813 ----- ----- RESID 39 (V): ----- ----- -3.819 -0.814 2.275 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.086 ppm Count: 30 Average Difference: 1.769 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.823 ppm Count: 30 Average Difference: 1.002 +/- 1.548 ppm DATA CS_STAT_INFO CB RMS: 2.453 ppm Count: 25 Average Difference: -1.704 +/- 1.800 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 174.958 -1.258 RESID 10 (Y): CA 54.200 54.200 57.784 -3.584 RESID 10 (Y): CB 37.700 37.700 39.138 -1.438 RESID 11 (E): C 173.200 173.200 174.490 -1.290 RESID 11 (E): CA 54.500 54.500 55.349 -0.849 RESID 11 (E): CB 31.400 31.400 32.395 -0.995 RESID 12 (V): C 174.100 174.100 175.517 -1.417 RESID 12 (V): CA 61.000 61.000 61.877 -0.877 RESID 12 (V): CB 35.400 35.400 33.000 2.400 RESID 13 (H): C 172.900 172.900 174.839 -1.939 RESID 13 (H): CA 54.200 54.200 55.650 -1.450 RESID 13 (H): CB 31.200 31.200 30.877 0.323 RESID 14 (H): C 171.900 171.900 174.596 -2.696 RESID 14 (H): CA 53.700 53.700 55.463 -1.763 RESID 14 (H): CB 35.400 35.400 30.636 4.764 RESID 15 (Q): C 173.400 173.400 174.298 -0.898 RESID 15 (Q): CA 54.600 54.600 54.849 -0.249 RESID 15 (Q): CB 33.700 33.700 31.359 2.341 RESID 16 (K): C 173.500 173.500 175.807 -2.307 RESID 16 (K): CA 54.300 54.300 56.175 -1.875 RESID 16 (K): CB 36.200 36.200 32.947 3.252 RESID 17 (L): C 174.700 174.700 176.063 -1.363 RESID 17 (L): CA 53.900 53.900 54.550 -0.650 RESID 17 (L): CB 44.900 44.900 42.792 2.108 RESID 18 (V): C 174.100 174.100 175.152 -1.052 RESID 18 (V): CA 60.600 60.600 62.074 -1.474 RESID 18 (V): CB 35.300 35.300 33.458 1.842 RESID 19 (F): C 172.700 172.700 174.505 -1.805 RESID 19 (F): CA 56.100 56.100 57.953 -1.853 RESID 19 (F): CB 42.200 42.200 41.261 0.939 RESID 20 (F): C 172.300 172.300 173.362 -1.062 RESID 20 (F): CA 56.000 56.000 56.660 -0.660 RESID 20 (F): CB 42.900 42.900 40.284 2.616 RESID 21 (A): C 175.100 175.100 176.307 -1.207 RESID 21 (A): CA 49.700 49.700 51.727 -2.027 RESID 21 (A): CB 22.100 22.100 19.712 2.388 RESID 22 (E): C 176.000 176.000 174.791 1.209 RESID 22 (E): CA 54.400 54.400 55.824 -1.424 RESID 22 (E): CB 33.900 33.900 32.703 1.198 RESID 23 (D): C 174.400 174.400 175.280 -0.880 RESID 23 (D): CA 56.500 56.500 54.733 1.767 RESID 23 (D): CB 39.100 39.100 39.648 -0.548 RESID 24 (V): C 176.800 176.800 176.842 -0.042 RESID 24 (V): CA 60.100 60.100 61.933 -1.833 RESID 24 (V): CB 32.700 32.700 32.551 0.149 RESID 25 (G): C 171.500 171.500 174.335 -2.835 RESID 25 (G): CA 46.500 46.500 45.675 0.825 RESID 26 (S): C 173.800 173.800 173.399 0.401 RESID 26 (S): CA 55.700 55.700 57.247 -1.547 RESID 26 (S): CB 65.300 65.300 63.999 1.301 RESID 27 (N): C 174.300 174.300 174.831 -0.531 RESID 27 (N): CA 53.100 53.100 54.167 -1.067 RESID 27 (N): CB 40.800 40.800 39.015 1.785 RESID 28 (K): C 175.300 175.300 176.345 -1.045 RESID 28 (K): CA 55.500 55.500 56.246 -0.746 RESID 28 (K): CB 35.500 35.500 34.181 1.319 RESID 29 (G): C 171.700 171.700 173.440 -1.740 RESID 29 (G): CA 43.500 43.500 45.985 -2.485 RESID 30 (A): C 175.200 175.200 176.268 -1.068 RESID 30 (A): CA 49.800 49.800 52.629 -2.829 RESID 30 (A): CB 21.300 21.300 19.934 1.366 RESID 31 (I): C 173.600 173.600 175.109 -1.509 RESID 31 (I): CA 60.800 60.800 61.498 -0.698 RESID 31 (I): CB 39.900 39.900 39.883 0.017 RESID 32 (I): C 175.700 175.700 176.129 -0.429 RESID 32 (I): CA 57.200 57.200 61.028 -3.828 RESID 32 (I): CB 42.200 42.200 38.479 3.721 RESID 33 (G): C 171.700 171.700 173.606 -1.906 RESID 33 (G): CA 48.100 48.100 44.932 3.168 RESID 34 (L): C 173.200 173.200 176.224 -3.024 RESID 34 (L): CA 54.200 54.200 54.213 -0.013 RESID 34 (L): CB 45.800 45.800 44.793 1.007 RESID 35 (M): C 172.900 172.900 174.742 -1.842 RESID 35 (M): CA 54.100 54.100 54.923 -0.823 RESID 35 (M): CB 36.400 36.400 32.616 3.784 RESID 36 (V): C 175.400 175.400 176.738 -1.338 RESID 36 (V): CA 58.900 58.900 61.826 -2.926 RESID 36 (V): CB 35.100 35.100 32.425 2.675 RESID 37 (G): C 172.300 172.300 174.762 -2.462 RESID 37 (G): CA 48.300 48.300 44.604 3.696 RESID 38 (G): C 171.300 171.300 175.024 -3.724 RESID 38 (G): CA 44.100 44.100 46.075 -1.975 RESID 39 (V): C 173.500 173.500 176.696 -3.196 RESID 39 (V): CA 60.600 60.600 61.192 -0.592 RESID 39 (V): CB 34.100 34.100 33.528 0.572 N HA C CA CB H RESID 11 (E): ----- ----- -1.290 -0.849 -0.995 ----- RESID 12 (V): ----- ----- -1.417 -0.877 2.400 ----- RESID 13 (H): ----- ----- -1.939 -1.450 0.323 ----- RESID 14 (H): ----- ----- -2.696 -1.763 4.764 ----- RESID 15 (Q): ----- ----- -0.898 -0.249 2.341 ----- RESID 16 (K): ----- ----- -2.307 -1.875 3.252 ----- RESID 17 (L): ----- ----- -1.363 -0.650 2.108 ----- RESID 18 (V): ----- ----- -1.052 -1.474 1.842 ----- RESID 19 (F): ----- ----- -1.805 -1.853 0.939 ----- RESID 20 (F): ----- ----- -1.062 -0.660 2.616 ----- RESID 21 (A): ----- ----- -1.207 -2.027 2.388 ----- RESID 22 (E): ----- ----- 1.209 -1.424 1.198 ----- RESID 23 (D): ----- ----- -0.880 1.767 -0.548 ----- RESID 24 (V): ----- ----- -0.042 -1.833 0.149 ----- RESID 25 (G): ----- ----- -2.835 0.825 ----- ----- RESID 26 (S): ----- ----- 0.401 -1.547 1.301 ----- RESID 27 (N): ----- ----- -0.531 -1.067 1.785 ----- RESID 28 (K): ----- ----- -1.045 -0.746 1.319 ----- RESID 29 (G): ----- ----- -1.740 -2.485 ----- ----- RESID 30 (A): ----- ----- -1.068 -2.829 1.366 ----- RESID 31 (I): ----- ----- -1.509 -0.698 0.017 ----- RESID 32 (I): ----- ----- -0.429 -3.828 3.721 ----- RESID 33 (G): ----- ----- -1.906 3.168 ----- ----- RESID 34 (L): ----- ----- -3.024 -0.013 1.007 ----- RESID 35 (M): ----- ----- -1.842 -0.823 3.784 ----- RESID 36 (V): ----- ----- -1.338 -2.926 2.675 ----- RESID 37 (G): ----- ----- -2.462 3.696 ----- ----- RESID 38 (G): ----- ----- -3.724 -1.975 ----- ----- RESID 39 (V): ----- ----- -3.196 -0.592 0.572 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.805 ppm Count: 30 Average Difference: 1.475 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.945 ppm Count: 30 Average Difference: 1.021 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 2.153 ppm Count: 25 Average Difference: -1.555 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.122 -1.422 RESID 10 (Y): CA 54.200 54.200 57.323 -3.123 RESID 10 (Y): CB 37.700 37.700 39.803 -2.103 RESID 11 (E): C 173.200 173.200 175.891 -2.691 RESID 11 (E): CA 54.500 54.500 56.125 -1.625 RESID 11 (E): CB 31.400 31.400 30.466 0.934 RESID 12 (V): C 174.100 174.100 175.273 -1.173 RESID 12 (V): CA 61.000 61.000 61.785 -0.785 RESID 12 (V): CB 35.400 35.400 32.858 2.542 RESID 13 (H): C 172.900 172.900 174.217 -1.317 RESID 13 (H): CA 54.200 54.200 56.229 -2.029 RESID 13 (H): CB 31.200 31.200 32.035 -0.835 RESID 14 (H): C 171.900 171.900 173.721 -1.821 RESID 14 (H): CA 53.700 53.700 55.773 -2.074 RESID 14 (H): CB 35.400 35.400 30.358 5.042 RESID 15 (Q): C 173.400 173.400 173.601 -0.201 RESID 15 (Q): CA 54.600 54.600 54.541 0.059 RESID 15 (Q): CB 33.700 33.700 32.367 1.333 RESID 16 (K): C 173.500 173.500 175.882 -2.382 RESID 16 (K): CA 54.300 54.300 56.361 -2.061 RESID 16 (K): CB 36.200 36.200 32.938 3.262 RESID 17 (L): C 174.700 174.700 176.260 -1.560 RESID 17 (L): CA 53.900 53.900 54.355 -0.455 RESID 17 (L): CB 44.900 44.900 42.994 1.906 RESID 18 (V): C 174.100 174.100 175.127 -1.027 RESID 18 (V): CA 60.600 60.600 62.045 -1.445 RESID 18 (V): CB 35.300 35.300 33.442 1.858 RESID 19 (F): C 172.700 172.700 174.445 -1.745 RESID 19 (F): CA 56.100 56.100 57.959 -1.859 RESID 19 (F): CB 42.200 42.200 41.763 0.437 RESID 20 (F): C 172.300 172.300 173.699 -1.399 RESID 20 (F): CA 56.000 56.000 56.660 -0.660 RESID 20 (F): CB 42.900 42.900 40.690 2.211 RESID 21 (A): C 175.100 175.100 176.586 -1.486 RESID 21 (A): CA 49.700 49.700 51.607 -1.907 RESID 21 (A): CB 22.100 22.100 19.842 2.258 RESID 22 (E): C 176.000 176.000 175.275 0.725 RESID 22 (E): CA 54.400 54.400 56.190 -1.790 RESID 22 (E): CB 33.900 33.900 31.607 2.293 RESID 23 (D): C 174.400 174.400 175.665 -1.265 RESID 23 (D): CA 56.500 56.500 55.010 1.490 RESID 23 (D): CB 39.100 39.100 40.029 -0.929 RESID 24 (V): C 176.800 176.800 176.902 -0.102 RESID 24 (V): CA 60.100 60.100 62.499 -2.399 RESID 24 (V): CB 32.700 32.700 32.369 0.331 RESID 25 (G): C 171.500 171.500 173.499 -1.999 RESID 25 (G): CA 46.500 46.500 45.480 1.020 RESID 26 (S): C 173.800 173.800 173.296 0.504 RESID 26 (S): CA 55.700 55.700 57.493 -1.793 RESID 26 (S): CB 65.300 65.300 63.603 1.697 RESID 27 (N): C 174.300 174.300 174.951 -0.651 RESID 27 (N): CA 53.100 53.100 54.310 -1.210 RESID 27 (N): CB 40.800 40.800 38.757 2.043 RESID 28 (K): C 175.300 175.300 177.788 -2.488 RESID 28 (K): CA 55.500 55.500 56.850 -1.350 RESID 28 (K): CB 35.500 35.500 33.045 2.455 RESID 29 (G): C 171.700 171.700 174.118 -2.418 RESID 29 (G): CA 43.500 43.500 45.011 -1.511 RESID 30 (A): C 175.200 175.200 175.563 -0.363 RESID 30 (A): CA 49.800 49.800 51.955 -2.155 RESID 30 (A): CB 21.300 21.300 19.715 1.585 RESID 31 (I): C 173.600 173.600 174.807 -1.207 RESID 31 (I): CA 60.800 60.800 61.478 -0.678 RESID 31 (I): CB 39.900 39.900 39.284 0.616 RESID 32 (I): C 175.700 175.700 175.958 -0.258 RESID 32 (I): CA 57.200 57.200 60.976 -3.776 RESID 32 (I): CB 42.200 42.200 38.652 3.548 RESID 33 (G): C 171.700 171.700 173.472 -1.772 RESID 33 (G): CA 48.100 48.100 45.163 2.937 RESID 34 (L): C 173.200 173.200 176.036 -2.836 RESID 34 (L): CA 54.200 54.200 53.974 0.226 RESID 34 (L): CB 45.800 45.800 44.915 0.885 RESID 35 (M): C 172.900 172.900 175.064 -2.164 RESID 35 (M): CA 54.100 54.100 55.043 -0.943 RESID 35 (M): CB 36.400 36.400 33.383 3.017 RESID 36 (V): C 175.400 175.400 175.776 -0.376 RESID 36 (V): CA 58.900 58.900 62.090 -3.190 RESID 36 (V): CB 35.100 35.100 32.069 3.031 RESID 37 (G): C 172.300 172.300 174.780 -2.480 RESID 37 (G): CA 48.300 48.300 44.956 3.344 RESID 38 (G): C 171.300 171.300 174.306 -3.006 RESID 38 (G): CA 44.100 44.100 45.653 -1.553 RESID 39 (V): C 173.500 173.500 176.346 -2.846 RESID 39 (V): CA 60.600 60.600 60.497 0.103 RESID 39 (V): CB 34.100 34.100 33.778 0.322 N HA C CA CB H RESID 11 (E): ----- ----- -2.691 -1.625 0.934 ----- RESID 12 (V): ----- ----- -1.173 -0.785 2.542 ----- RESID 13 (H): ----- ----- -1.317 -2.029 -0.835 ----- RESID 14 (H): ----- ----- -1.821 -2.074 5.042 ----- RESID 15 (Q): ----- ----- -0.201 0.059 1.333 ----- RESID 16 (K): ----- ----- -2.382 -2.061 3.262 ----- RESID 17 (L): ----- ----- -1.560 -0.455 1.906 ----- RESID 18 (V): ----- ----- -1.027 -1.445 1.858 ----- RESID 19 (F): ----- ----- -1.745 -1.859 0.437 ----- RESID 20 (F): ----- ----- -1.399 -0.660 2.211 ----- RESID 21 (A): ----- ----- -1.486 -1.907 2.258 ----- RESID 22 (E): ----- ----- 0.725 -1.790 2.293 ----- RESID 23 (D): ----- ----- -1.265 1.490 -0.929 ----- RESID 24 (V): ----- ----- -0.102 -2.399 0.331 ----- RESID 25 (G): ----- ----- -1.999 1.020 ----- ----- RESID 26 (S): ----- ----- 0.504 -1.793 1.697 ----- RESID 27 (N): ----- ----- -0.651 -1.210 2.043 ----- RESID 28 (K): ----- ----- -2.488 -1.350 2.455 ----- RESID 29 (G): ----- ----- -2.418 -1.511 ----- ----- RESID 30 (A): ----- ----- -0.363 -2.155 1.585 ----- RESID 31 (I): ----- ----- -1.207 -0.678 0.616 ----- RESID 32 (I): ----- ----- -0.258 -3.776 3.548 ----- RESID 33 (G): ----- ----- -1.772 2.937 ----- ----- RESID 34 (L): ----- ----- -2.836 0.226 0.885 ----- RESID 35 (M): ----- ----- -2.164 -0.943 3.017 ----- RESID 36 (V): ----- ----- -0.376 -3.190 3.031 ----- RESID 37 (G): ----- ----- -2.480 3.344 ----- ----- RESID 38 (G): ----- ----- -3.006 -1.553 ----- ----- RESID 39 (V): ----- ----- -2.846 0.103 0.322 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.750 ppm Count: 30 Average Difference: 1.441 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.908 ppm Count: 30 Average Difference: 1.040 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 2.205 ppm Count: 25 Average Difference: -1.589 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.160 -1.460 RESID 10 (Y): CA 54.200 54.200 57.566 -3.366 RESID 10 (Y): CB 37.700 37.700 39.663 -1.963 RESID 11 (E): C 173.200 173.200 175.112 -1.912 RESID 11 (E): CA 54.500 54.500 55.998 -1.498 RESID 11 (E): CB 31.400 31.400 31.339 0.061 RESID 12 (V): C 174.100 174.100 174.644 -0.544 RESID 12 (V): CA 61.000 61.000 60.535 0.465 RESID 12 (V): CB 35.400 35.400 33.460 1.940 RESID 13 (H): C 172.900 172.900 173.843 -0.943 RESID 13 (H): CA 54.200 54.200 56.397 -2.197 RESID 13 (H): CB 31.200 31.200 31.395 -0.195 RESID 14 (H): C 171.900 171.900 173.714 -1.814 RESID 14 (H): CA 53.700 53.700 56.008 -2.308 RESID 14 (H): CB 35.400 35.400 31.223 4.177 RESID 15 (Q): C 173.400 173.400 173.752 -0.352 RESID 15 (Q): CA 54.600 54.600 55.131 -0.531 RESID 15 (Q): CB 33.700 33.700 31.502 2.198 RESID 16 (K): C 173.500 173.500 176.260 -2.760 RESID 16 (K): CA 54.300 54.300 56.039 -1.739 RESID 16 (K): CB 36.200 36.200 32.746 3.454 RESID 17 (L): C 174.700 174.700 175.720 -1.020 RESID 17 (L): CA 53.900 53.900 54.184 -0.284 RESID 17 (L): CB 44.900 44.900 43.166 1.734 RESID 18 (V): C 174.100 174.100 174.195 -0.095 RESID 18 (V): CA 60.600 60.600 61.532 -0.932 RESID 18 (V): CB 35.300 35.300 33.757 1.543 RESID 19 (F): C 172.700 172.700 174.822 -2.122 RESID 19 (F): CA 56.100 56.100 57.613 -1.513 RESID 19 (F): CB 42.200 42.200 41.479 0.721 RESID 20 (F): C 172.300 172.300 174.485 -2.185 RESID 20 (F): CA 56.000 56.000 56.940 -0.939 RESID 20 (F): CB 42.900 42.900 40.303 2.596 RESID 21 (A): C 175.100 175.100 176.335 -1.235 RESID 21 (A): CA 49.700 49.700 51.731 -2.031 RESID 21 (A): CB 22.100 22.100 20.169 1.931 RESID 22 (E): C 176.000 176.000 175.506 0.494 RESID 22 (E): CA 54.400 54.400 55.587 -1.187 RESID 22 (E): CB 33.900 33.900 30.996 2.904 RESID 23 (D): C 174.400 174.400 175.640 -1.240 RESID 23 (D): CA 56.500 56.500 54.511 1.989 RESID 23 (D): CB 39.100 39.100 38.758 0.342 RESID 24 (V): C 176.800 176.800 176.441 0.359 RESID 24 (V): CA 60.100 60.100 61.888 -1.788 RESID 24 (V): CB 32.700 32.700 32.894 -0.194 RESID 25 (G): C 171.500 171.500 174.109 -2.609 RESID 25 (G): CA 46.500 46.500 45.363 1.137 RESID 26 (S): C 173.800 173.800 174.084 -0.284 RESID 26 (S): CA 55.700 55.700 57.514 -1.814 RESID 26 (S): CB 65.300 65.300 63.556 1.744 RESID 27 (N): C 174.300 174.300 175.947 -1.647 RESID 27 (N): CA 53.100 53.100 52.400 0.700 RESID 27 (N): CB 40.800 40.800 38.954 1.846 RESID 28 (K): C 175.300 175.300 177.329 -2.029 RESID 28 (K): CA 55.500 55.500 57.704 -2.204 RESID 28 (K): CB 35.500 35.500 32.349 3.151 RESID 29 (G): C 171.700 171.700 172.879 -1.179 RESID 29 (G): CA 43.500 43.500 44.171 -0.671 RESID 30 (A): C 175.200 175.200 176.653 -1.453 RESID 30 (A): CA 49.800 49.800 51.430 -1.630 RESID 30 (A): CB 21.300 21.300 20.730 0.570 RESID 31 (I): C 173.600 173.600 175.482 -1.882 RESID 31 (I): CA 60.800 60.800 61.061 -0.261 RESID 31 (I): CB 39.900 39.900 39.856 0.044 RESID 32 (I): C 175.700 175.700 176.220 -0.520 RESID 32 (I): CA 57.200 57.200 61.054 -3.854 RESID 32 (I): CB 42.200 42.200 38.198 4.002 RESID 33 (G): C 171.700 171.700 173.455 -1.755 RESID 33 (G): CA 48.100 48.100 44.831 3.269 RESID 34 (L): C 173.200 173.200 175.939 -2.739 RESID 34 (L): CA 54.200 54.200 54.767 -0.567 RESID 34 (L): CB 45.800 45.800 45.108 0.692 RESID 35 (M): C 172.900 172.900 175.159 -2.259 RESID 35 (M): CA 54.100 54.100 54.867 -0.768 RESID 35 (M): CB 36.400 36.400 33.139 3.261 RESID 36 (V): C 175.400 175.400 175.887 -0.487 RESID 36 (V): CA 58.900 58.900 61.820 -2.920 RESID 36 (V): CB 35.100 35.100 31.895 3.205 RESID 37 (G): C 172.300 172.300 174.683 -2.383 RESID 37 (G): CA 48.300 48.300 44.603 3.697 RESID 38 (G): C 171.300 171.300 174.890 -3.590 RESID 38 (G): CA 44.100 44.100 45.756 -1.656 RESID 39 (V): C 173.500 173.500 177.053 -3.553 RESID 39 (V): CA 60.600 60.600 60.994 -0.394 RESID 39 (V): CB 34.100 34.100 33.211 0.889 N HA C CA CB H RESID 11 (E): ----- ----- -1.912 -1.498 0.061 ----- RESID 12 (V): ----- ----- -0.544 0.465 1.940 ----- RESID 13 (H): ----- ----- -0.943 -2.197 -0.195 ----- RESID 14 (H): ----- ----- -1.814 -2.308 4.177 ----- RESID 15 (Q): ----- ----- -0.352 -0.531 2.198 ----- RESID 16 (K): ----- ----- -2.760 -1.739 3.454 ----- RESID 17 (L): ----- ----- -1.020 -0.284 1.734 ----- RESID 18 (V): ----- ----- -0.095 -0.932 1.543 ----- RESID 19 (F): ----- ----- -2.122 -1.513 0.721 ----- RESID 20 (F): ----- ----- -2.185 -0.939 2.596 ----- RESID 21 (A): ----- ----- -1.235 -2.031 1.931 ----- RESID 22 (E): ----- ----- 0.494 -1.187 2.904 ----- RESID 23 (D): ----- ----- -1.240 1.989 0.342 ----- RESID 24 (V): ----- ----- 0.359 -1.788 -0.194 ----- RESID 25 (G): ----- ----- -2.609 1.137 ----- ----- RESID 26 (S): ----- ----- -0.284 -1.814 1.744 ----- RESID 27 (N): ----- ----- -1.647 0.700 1.846 ----- RESID 28 (K): ----- ----- -2.029 -2.204 3.151 ----- RESID 29 (G): ----- ----- -1.179 -0.671 ----- ----- RESID 30 (A): ----- ----- -1.453 -1.630 0.570 ----- RESID 31 (I): ----- ----- -1.882 -0.261 0.044 ----- RESID 32 (I): ----- ----- -0.520 -3.854 4.002 ----- RESID 33 (G): ----- ----- -1.755 3.269 ----- ----- RESID 34 (L): ----- ----- -2.739 -0.567 0.692 ----- RESID 35 (M): ----- ----- -2.259 -0.768 3.261 ----- RESID 36 (V): ----- ----- -0.487 -2.920 3.205 ----- RESID 37 (G): ----- ----- -2.383 3.697 ----- ----- RESID 38 (G): ----- ----- -3.590 -1.656 ----- ----- RESID 39 (V): ----- ----- -3.553 -0.394 0.889 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.825 ppm Count: 30 Average Difference: 1.507 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.904 ppm Count: 30 Average Difference: 0.860 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 2.207 ppm Count: 25 Average Difference: -1.626 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.327 -1.627 RESID 10 (Y): CA 54.200 54.200 57.489 -3.289 RESID 10 (Y): CB 37.700 37.700 40.001 -2.301 RESID 11 (E): C 173.200 173.200 175.334 -2.134 RESID 11 (E): CA 54.500 54.500 56.119 -1.619 RESID 11 (E): CB 31.400 31.400 31.584 -0.183 RESID 12 (V): C 174.100 174.100 175.193 -1.093 RESID 12 (V): CA 61.000 61.000 61.551 -0.551 RESID 12 (V): CB 35.400 35.400 33.884 1.516 RESID 13 (H): C 172.900 172.900 174.201 -1.301 RESID 13 (H): CA 54.200 54.200 55.261 -1.061 RESID 13 (H): CB 31.200 31.200 30.634 0.566 RESID 14 (H): C 171.900 171.900 174.519 -2.619 RESID 14 (H): CA 53.700 53.700 55.094 -1.394 RESID 14 (H): CB 35.400 35.400 31.663 3.737 RESID 15 (Q): C 173.400 173.400 174.738 -1.338 RESID 15 (Q): CA 54.600 54.600 54.959 -0.359 RESID 15 (Q): CB 33.700 33.700 30.899 2.801 RESID 16 (K): C 173.500 173.500 175.832 -2.332 RESID 16 (K): CA 54.300 54.300 55.825 -1.525 RESID 16 (K): CB 36.200 36.200 32.979 3.221 RESID 17 (L): C 174.700 174.700 175.763 -1.063 RESID 17 (L): CA 53.900 53.900 54.228 -0.328 RESID 17 (L): CB 44.900 44.900 42.936 1.964 RESID 18 (V): C 174.100 174.100 174.698 -0.598 RESID 18 (V): CA 60.600 60.600 61.958 -1.357 RESID 18 (V): CB 35.300 35.300 34.063 1.237 RESID 19 (F): C 172.700 172.700 175.051 -2.351 RESID 19 (F): CA 56.100 56.100 57.690 -1.590 RESID 19 (F): CB 42.200 42.200 40.778 1.422 RESID 20 (F): C 172.300 172.300 174.255 -1.955 RESID 20 (F): CA 56.000 56.000 57.907 -1.907 RESID 20 (F): CB 42.900 42.900 40.940 1.960 RESID 21 (A): C 175.100 175.100 175.328 -0.228 RESID 21 (A): CA 49.700 49.700 51.442 -1.742 RESID 21 (A): CB 22.100 22.100 20.225 1.875 RESID 22 (E): C 176.000 176.000 175.737 0.263 RESID 22 (E): CA 54.400 54.400 56.518 -2.118 RESID 22 (E): CB 33.900 33.900 31.954 1.946 RESID 23 (D): C 174.400 174.400 175.851 -1.451 RESID 23 (D): CA 56.500 56.500 54.679 1.821 RESID 23 (D): CB 39.100 39.100 40.368 -1.268 RESID 24 (V): C 176.800 176.800 176.636 0.164 RESID 24 (V): CA 60.100 60.100 61.135 -1.035 RESID 24 (V): CB 32.700 32.700 33.002 -0.302 RESID 25 (G): C 171.500 171.500 174.769 -3.269 RESID 25 (G): CA 46.500 46.500 46.342 0.158 RESID 26 (S): C 173.800 173.800 173.543 0.257 RESID 26 (S): CA 55.700 55.700 57.666 -1.966 RESID 26 (S): CB 65.300 65.300 64.495 0.805 RESID 27 (N): C 174.300 174.300 175.951 -1.651 RESID 27 (N): CA 53.100 53.100 54.007 -0.907 RESID 27 (N): CB 40.800 40.800 39.101 1.699 RESID 28 (K): C 175.300 175.300 175.860 -0.560 RESID 28 (K): CA 55.500 55.500 56.759 -1.259 RESID 28 (K): CB 35.500 35.500 31.110 4.390 RESID 29 (G): C 171.700 171.700 174.391 -2.691 RESID 29 (G): CA 43.500 43.500 44.555 -1.055 RESID 30 (A): C 175.200 175.200 176.620 -1.420 RESID 30 (A): CA 49.800 49.800 51.939 -2.139 RESID 30 (A): CB 21.300 21.300 17.650 3.650 RESID 31 (I): C 173.600 173.600 175.153 -1.553 RESID 31 (I): CA 60.800 60.800 60.673 0.126 RESID 31 (I): CB 39.900 39.900 41.406 -1.506 RESID 32 (I): C 175.700 175.700 175.779 -0.079 RESID 32 (I): CA 57.200 57.200 60.947 -3.747 RESID 32 (I): CB 42.200 42.200 38.174 4.026 RESID 33 (G): C 171.700 171.700 173.559 -1.859 RESID 33 (G): CA 48.100 48.100 44.971 3.129 RESID 34 (L): C 173.200 173.200 176.466 -3.266 RESID 34 (L): CA 54.200 54.200 54.114 0.086 RESID 34 (L): CB 45.800 45.800 44.871 0.929 RESID 35 (M): C 172.900 172.900 175.223 -2.323 RESID 35 (M): CA 54.100 54.100 54.411 -0.312 RESID 35 (M): CB 36.400 36.400 32.304 4.096 RESID 36 (V): C 175.400 175.400 176.330 -0.930 RESID 36 (V): CA 58.900 58.900 62.711 -3.811 RESID 36 (V): CB 35.100 35.100 31.765 3.335 RESID 37 (G): C 172.300 172.300 174.715 -2.415 RESID 37 (G): CA 48.300 48.300 45.202 3.098 RESID 38 (G): C 171.300 171.300 174.006 -2.706 RESID 38 (G): CA 44.100 44.100 45.139 -1.039 RESID 39 (V): C 173.500 173.500 176.298 -2.798 RESID 39 (V): CA 60.600 60.600 61.045 -0.445 RESID 39 (V): CB 34.100 34.100 33.875 0.225 N HA C CA CB H RESID 11 (E): ----- ----- -2.134 -1.619 -0.183 ----- RESID 12 (V): ----- ----- -1.093 -0.551 1.516 ----- RESID 13 (H): ----- ----- -1.301 -1.061 0.566 ----- RESID 14 (H): ----- ----- -2.619 -1.394 3.737 ----- RESID 15 (Q): ----- ----- -1.338 -0.359 2.801 ----- RESID 16 (K): ----- ----- -2.332 -1.525 3.221 ----- RESID 17 (L): ----- ----- -1.063 -0.328 1.964 ----- RESID 18 (V): ----- ----- -0.598 -1.357 1.237 ----- RESID 19 (F): ----- ----- -2.351 -1.590 1.422 ----- RESID 20 (F): ----- ----- -1.955 -1.907 1.960 ----- RESID 21 (A): ----- ----- -0.228 -1.742 1.875 ----- RESID 22 (E): ----- ----- 0.263 -2.118 1.946 ----- RESID 23 (D): ----- ----- -1.451 1.821 -1.268 ----- RESID 24 (V): ----- ----- 0.164 -1.035 -0.302 ----- RESID 25 (G): ----- ----- -3.269 0.158 ----- ----- RESID 26 (S): ----- ----- 0.257 -1.966 0.805 ----- RESID 27 (N): ----- ----- -1.651 -0.907 1.699 ----- RESID 28 (K): ----- ----- -0.560 -1.259 4.390 ----- RESID 29 (G): ----- ----- -2.691 -1.055 ----- ----- RESID 30 (A): ----- ----- -1.420 -2.139 3.650 ----- RESID 31 (I): ----- ----- -1.553 0.126 -1.506 ----- RESID 32 (I): ----- ----- -0.079 -3.747 4.026 ----- RESID 33 (G): ----- ----- -1.859 3.129 ----- ----- RESID 34 (L): ----- ----- -3.266 0.086 0.929 ----- RESID 35 (M): ----- ----- -2.323 -0.312 4.096 ----- RESID 36 (V): ----- ----- -0.930 -3.811 3.335 ----- RESID 37 (G): ----- ----- -2.415 3.098 ----- ----- RESID 38 (G): ----- ----- -2.706 -1.039 ----- ----- RESID 39 (V): ----- ----- -2.798 -0.445 0.225 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.863 ppm Count: 30 Average Difference: 1.564 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.831 ppm Count: 30 Average Difference: 0.938 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 2.398 ppm Count: 25 Average Difference: -1.594 +/- 1.829 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.912 -2.212 RESID 10 (Y): CA 54.200 54.200 57.698 -3.498 RESID 10 (Y): CB 37.700 37.700 39.458 -1.758 RESID 11 (E): C 173.200 173.200 175.104 -1.904 RESID 11 (E): CA 54.500 54.500 56.200 -1.700 RESID 11 (E): CB 31.400 31.400 31.652 -0.252 RESID 12 (V): C 174.100 174.100 174.356 -0.256 RESID 12 (V): CA 61.000 61.000 62.350 -1.350 RESID 12 (V): CB 35.400 35.400 32.505 2.895 RESID 13 (H): C 172.900 172.900 174.163 -1.263 RESID 13 (H): CA 54.200 54.200 55.797 -1.597 RESID 13 (H): CB 31.200 31.200 32.140 -0.940 RESID 14 (H): C 171.900 171.900 174.714 -2.814 RESID 14 (H): CA 53.700 53.700 55.254 -1.554 RESID 14 (H): CB 35.400 35.400 31.185 4.215 RESID 15 (Q): C 173.400 173.400 175.724 -2.324 RESID 15 (Q): CA 54.600 54.600 55.335 -0.735 RESID 15 (Q): CB 33.700 33.700 29.893 3.807 RESID 16 (K): C 173.500 173.500 175.128 -1.628 RESID 16 (K): CA 54.300 54.300 56.322 -2.022 RESID 16 (K): CB 36.200 36.200 33.078 3.122 RESID 17 (L): C 174.700 174.700 175.572 -0.872 RESID 17 (L): CA 53.900 53.900 54.490 -0.591 RESID 17 (L): CB 44.900 44.900 43.297 1.603 RESID 18 (V): C 174.100 174.100 174.510 -0.410 RESID 18 (V): CA 60.600 60.600 61.755 -1.155 RESID 18 (V): CB 35.300 35.300 34.046 1.254 RESID 19 (F): C 172.700 172.700 175.190 -2.490 RESID 19 (F): CA 56.100 56.100 57.452 -1.351 RESID 19 (F): CB 42.200 42.200 40.404 1.796 RESID 20 (F): C 172.300 172.300 175.336 -3.036 RESID 20 (F): CA 56.000 56.000 57.619 -1.619 RESID 20 (F): CB 42.900 42.900 40.156 2.744 RESID 21 (A): C 175.100 175.100 176.890 -1.790 RESID 21 (A): CA 49.700 49.700 51.613 -1.913 RESID 21 (A): CB 22.100 22.100 19.996 2.104 RESID 22 (E): C 176.000 176.000 176.840 -0.840 RESID 22 (E): CA 54.400 54.400 55.882 -1.482 RESID 22 (E): CB 33.900 33.900 30.221 3.679 RESID 23 (D): C 174.400 174.400 177.031 -2.631 RESID 23 (D): CA 56.500 56.500 56.387 0.113 RESID 23 (D): CB 39.100 39.100 40.885 -1.784 RESID 24 (V): C 176.800 176.800 176.630 0.170 RESID 24 (V): CA 60.100 60.100 63.738 -3.638 RESID 24 (V): CB 32.700 32.700 32.480 0.220 RESID 25 (G): C 171.500 171.500 174.144 -2.644 RESID 25 (G): CA 46.500 46.500 44.987 1.512 RESID 26 (S): C 173.800 173.800 174.500 -0.700 RESID 26 (S): CA 55.700 55.700 58.698 -2.998 RESID 26 (S): CB 65.300 65.300 63.497 1.803 RESID 27 (N): C 174.300 174.300 176.235 -1.935 RESID 27 (N): CA 53.100 53.100 52.710 0.390 RESID 27 (N): CB 40.800 40.800 39.735 1.065 RESID 28 (K): C 175.300 175.300 177.460 -2.160 RESID 28 (K): CA 55.500 55.500 57.964 -2.464 RESID 28 (K): CB 35.500 35.500 32.544 2.956 RESID 29 (G): C 171.700 171.700 172.792 -1.092 RESID 29 (G): CA 43.500 43.500 44.164 -0.664 RESID 30 (A): C 175.200 175.200 176.771 -1.571 RESID 30 (A): CA 49.800 49.800 51.568 -1.768 RESID 30 (A): CB 21.300 21.300 19.126 2.174 RESID 31 (I): C 173.600 173.600 174.998 -1.398 RESID 31 (I): CA 60.800 60.800 60.139 0.661 RESID 31 (I): CB 39.900 39.900 40.372 -0.472 RESID 32 (I): C 175.700 175.700 176.143 -0.443 RESID 32 (I): CA 57.200 57.200 61.084 -3.884 RESID 32 (I): CB 42.200 42.200 38.418 3.782 RESID 33 (G): C 171.700 171.700 173.569 -1.869 RESID 33 (G): CA 48.100 48.100 44.904 3.196 RESID 34 (L): C 173.200 173.200 176.660 -3.460 RESID 34 (L): CA 54.200 54.200 54.182 0.018 RESID 34 (L): CB 45.800 45.800 44.901 0.899 RESID 35 (M): C 172.900 172.900 175.066 -2.166 RESID 35 (M): CA 54.100 54.100 54.329 -0.229 RESID 35 (M): CB 36.400 36.400 31.753 4.647 RESID 36 (V): C 175.400 175.400 176.395 -0.995 RESID 36 (V): CA 58.900 58.900 62.142 -3.242 RESID 36 (V): CB 35.100 35.100 32.285 2.815 RESID 37 (G): C 172.300 172.300 174.917 -2.617 RESID 37 (G): CA 48.300 48.300 44.523 3.777 RESID 38 (G): C 171.300 171.300 175.008 -3.708 RESID 38 (G): CA 44.100 44.100 45.172 -1.072 RESID 39 (V): C 173.500 173.500 176.525 -3.025 RESID 39 (V): CA 60.600 60.600 61.292 -0.692 RESID 39 (V): CB 34.100 34.100 33.424 0.676 N HA C CA CB H RESID 11 (E): ----- ----- -1.904 -1.700 -0.252 ----- RESID 12 (V): ----- ----- -0.256 -1.350 2.895 ----- RESID 13 (H): ----- ----- -1.263 -1.597 -0.940 ----- RESID 14 (H): ----- ----- -2.814 -1.554 4.215 ----- RESID 15 (Q): ----- ----- -2.324 -0.735 3.807 ----- RESID 16 (K): ----- ----- -1.628 -2.022 3.122 ----- RESID 17 (L): ----- ----- -0.872 -0.591 1.603 ----- RESID 18 (V): ----- ----- -0.410 -1.155 1.254 ----- RESID 19 (F): ----- ----- -2.490 -1.351 1.796 ----- RESID 20 (F): ----- ----- -3.036 -1.619 2.744 ----- RESID 21 (A): ----- ----- -1.790 -1.913 2.104 ----- RESID 22 (E): ----- ----- -0.840 -1.482 3.679 ----- RESID 23 (D): ----- ----- -2.631 0.113 -1.784 ----- RESID 24 (V): ----- ----- 0.170 -3.638 0.220 ----- RESID 25 (G): ----- ----- -2.644 1.512 ----- ----- RESID 26 (S): ----- ----- -0.700 -2.998 1.803 ----- RESID 27 (N): ----- ----- -1.935 0.390 1.065 ----- RESID 28 (K): ----- ----- -2.160 -2.464 2.956 ----- RESID 29 (G): ----- ----- -1.092 -0.664 ----- ----- RESID 30 (A): ----- ----- -1.571 -1.768 2.174 ----- RESID 31 (I): ----- ----- -1.398 0.661 -0.472 ----- RESID 32 (I): ----- ----- -0.443 -3.884 3.782 ----- RESID 33 (G): ----- ----- -1.869 3.196 ----- ----- RESID 34 (L): ----- ----- -3.460 0.018 0.899 ----- RESID 35 (M): ----- ----- -2.166 -0.229 4.647 ----- RESID 36 (V): ----- ----- -0.995 -3.242 2.815 ----- RESID 37 (G): ----- ----- -2.617 3.777 ----- ----- RESID 38 (G): ----- ----- -3.708 -1.072 ----- ----- RESID 39 (V): ----- ----- -3.025 -0.692 0.676 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.049 ppm Count: 30 Average Difference: 1.803 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 2.042 ppm Count: 30 Average Difference: 1.052 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 2.479 ppm Count: 25 Average Difference: -1.722 +/- 1.821 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm