For BMRB entry 18128: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.661 -0.661 RESID 10 (Y): CA 57.300 57.300 57.468 -0.168 RESID 10 (Y): CB 42.100 42.100 40.446 1.654 RESID 12 (V): C 174.600 174.600 174.963 -0.363 RESID 12 (V): CA 60.400 60.400 61.718 -1.318 RESID 12 (V): CB 35.300 35.300 33.426 1.874 RESID 13 (H): C 174.200 174.200 174.353 -0.153 RESID 13 (H): CA 54.200 54.200 55.145 -0.945 RESID 13 (H): CB 34.800 34.800 31.373 3.427 RESID 14 (H): C 174.200 174.200 174.639 -0.439 RESID 14 (H): CA 55.400 55.400 55.536 -0.136 RESID 14 (H): CB 33.100 33.100 31.129 1.971 RESID 15 (Q): N 123.800 123.800 118.427 5.373 RESID 15 (Q): C 173.600 173.600 174.842 -1.242 RESID 15 (Q): CA 55.000 55.000 55.014 -0.014 RESID 15 (Q): CB 33.500 33.500 31.677 1.823 RESID 16 (K): N 126.400 126.400 121.839 4.561 RESID 16 (K): C 174.100 174.100 175.512 -1.412 RESID 16 (K): CA 54.700 54.700 56.201 -1.501 RESID 16 (K): CB 36.000 36.000 33.218 2.782 RESID 17 (L): C 174.600 174.600 175.745 -1.145 RESID 17 (L): CA 54.500 54.500 54.250 0.250 RESID 17 (L): CB 46.400 46.400 43.033 3.367 RESID 18 (V): C 172.800 172.800 174.501 -1.701 RESID 18 (V): CA 60.900 60.900 61.666 -0.765 RESID 18 (V): CB 35.600 35.600 33.879 1.722 RESID 19 (F): C 171.900 171.900 175.026 -3.126 RESID 19 (F): CA 56.500 56.500 57.504 -1.004 RESID 19 (F): CB 42.600 42.600 41.142 1.458 RESID 20 (F): C 172.200 172.200 174.414 -2.214 RESID 20 (F): CA 56.000 56.000 57.068 -1.068 RESID 20 (F): CB 42.900 42.900 40.294 2.606 RESID 21 (A): C 175.000 175.000 176.569 -1.569 RESID 21 (A): CA 50.100 50.100 51.675 -1.575 RESID 21 (A): CB 22.700 22.700 20.316 2.384 RESID 22 (E): C 174.900 174.900 174.899 0.001 RESID 22 (E): CA 53.900 53.900 55.754 -1.854 RESID 22 (E): CB 34.100 34.100 31.758 2.342 RESID 23 (D): N 126.900 126.900 121.677 5.223 RESID 23 (D): C 174.200 174.200 176.255 -2.055 RESID 23 (D): CA 56.800 56.800 53.336 3.464 RESID 23 (D): CB 39.200 39.200 41.875 -2.675 RESID 24 (V): N 121.200 121.200 123.033 -1.833 RESID 24 (V): C 174.500 174.500 177.175 -2.675 RESID 24 (V): CA 60.300 60.300 61.778 -1.478 RESID 24 (V): CB 32.900 32.900 31.917 0.983 RESID 25 (G): N 118.000 118.000 109.014 8.986 RESID 25 (G): C 171.300 171.300 174.609 -3.309 RESID 25 (G): CA 47.000 47.000 46.754 0.246 RESID 26 (S): N 112.600 112.600 114.850 -2.250 RESID 26 (S): C 174.100 174.100 173.503 0.597 RESID 26 (S): CA 56.400 56.400 56.718 -0.317 RESID 26 (S): CB 65.700 65.700 63.873 1.827 RESID 27 (N): N 124.000 124.000 118.672 5.328 RESID 27 (N): C 174.300 174.300 173.799 0.501 RESID 27 (N): CA 53.300 53.300 54.533 -1.233 RESID 27 (N): CB 40.400 40.400 38.819 1.581 RESID 28 (K): N 124.000 124.000 120.221 3.779 RESID 28 (K): C 173.600 173.600 176.532 -2.932 RESID 28 (K): CA 55.500 55.500 55.958 -0.458 RESID 28 (K): CB 35.000 35.000 33.864 1.136 RESID 29 (G): N 107.500 107.500 112.674 -5.174 RESID 29 (G): C 171.400 171.400 173.901 -2.501 RESID 29 (G): CA 44.000 44.000 44.779 -0.779 RESID 30 (A): N 127.800 127.800 124.904 2.896 RESID 30 (A): C 174.800 174.800 176.864 -2.064 RESID 30 (A): CA 49.900 49.900 51.614 -1.714 RESID 30 (A): CB 22.700 22.700 19.896 2.804 RESID 31 (I): N 117.900 117.900 120.770 -2.870 RESID 31 (I): C 174.100 174.100 175.180 -1.080 RESID 31 (I): CA 60.800 60.800 61.000 -0.200 RESID 31 (I): CB 40.200 40.200 39.407 0.793 RESID 32 (I): C 174.800 174.800 175.855 -1.055 RESID 32 (I): CA 58.200 58.200 61.176 -2.976 RESID 32 (I): CB 42.400 42.400 38.729 3.671 RESID 33 (G): N 110.800 110.800 115.119 -4.319 RESID 33 (G): C 171.600 171.600 173.612 -2.012 RESID 33 (G): CA 48.800 48.800 44.898 3.902 RESID 34 (L): C 173.500 173.500 176.124 -2.624 RESID 34 (L): CA 53.800 53.800 54.363 -0.563 RESID 34 (L): CB 45.900 45.900 44.877 1.023 RESID 35 (M): N 122.100 122.100 122.427 -0.327 RESID 35 (M): C 173.300 173.300 175.543 -2.243 RESID 35 (M): CA 54.400 54.400 55.217 -0.817 RESID 35 (M): CB 37.100 37.100 33.161 3.939 RESID 36 (V): N 124.300 124.300 126.434 -2.134 RESID 36 (V): C 175.200 175.200 176.620 -1.420 RESID 36 (V): CA 59.700 59.700 61.884 -2.184 RESID 36 (V): CB 34.900 34.900 30.852 4.048 RESID 37 (G): N 116.500 116.500 113.352 3.148 RESID 37 (G): C 171.000 171.000 174.788 -3.788 RESID 37 (G): CA 44.900 44.900 45.103 -0.203 RESID 38 (G): N 104.200 104.200 107.132 -2.932 RESID 38 (G): C 170.400 170.400 173.094 -2.694 RESID 38 (G): CA 44.800 44.800 44.735 0.065 RESID 39 (V): N 114.700 114.700 120.551 -5.851 RESID 39 (V): C 173.200 173.200 176.406 -3.206 RESID 39 (V): CA 61.100 61.100 61.303 -0.203 RESID 39 (V): CB 35.200 35.200 34.422 0.778 N HA C CA CB H RESID 12 (V): ----- ----- -0.363 -1.318 1.874 ----- RESID 13 (H): ----- ----- -0.153 -0.945 3.427 ----- RESID 14 (H): ----- ----- -0.439 -0.136 1.971 ----- RESID 15 (Q): 5.373 ----- -1.242 -0.014 1.823 ----- RESID 16 (K): 4.561 ----- -1.412 -1.501 2.782 ----- RESID 17 (L): ----- ----- -1.145 0.250 3.367 ----- RESID 18 (V): ----- ----- -1.701 -0.765 1.722 ----- RESID 19 (F): ----- ----- -3.126 -1.004 1.458 ----- RESID 20 (F): ----- ----- -2.214 -1.068 2.606 ----- RESID 21 (A): ----- ----- -1.569 -1.575 2.384 ----- RESID 22 (E): ----- ----- 0.001 -1.854 2.342 ----- RESID 23 (D): 5.223 ----- -2.055 3.464 -2.675 ----- RESID 24 (V): -1.833 ----- -2.675 -1.478 0.983 ----- RESID 25 (G): 8.986 ----- -3.309 0.246 ----- ----- RESID 26 (S): -2.250 ----- 0.597 -0.317 1.827 ----- RESID 27 (N): 5.328 ----- 0.501 -1.233 1.581 ----- RESID 28 (K): 3.779 ----- -2.932 -0.458 1.136 ----- RESID 29 (G): -5.174 ----- -2.501 -0.779 ----- ----- RESID 30 (A): 2.896 ----- -2.064 -1.714 2.804 ----- RESID 31 (I): -2.870 ----- -1.080 -0.200 0.793 ----- RESID 32 (I): ----- ----- -1.055 -2.976 3.671 ----- RESID 33 (G): -4.319 ----- -2.012 3.902 ----- ----- RESID 34 (L): ----- ----- -2.624 -0.563 1.023 ----- RESID 35 (M): -0.327 ----- -2.243 -0.817 3.939 ----- RESID 36 (V): -2.134 ----- -1.420 -2.184 4.048 ----- RESID 37 (G): 3.148 ----- -3.788 -0.203 ----- ----- RESID 38 (G): -2.932 ----- -2.694 0.065 ----- ----- RESID 39 (V): -5.851 ----- -3.206 -0.203 0.778 ----- DATA CS_STAT_INFO N RMS: 4.394 ppm Count: 17 Average Difference: -0.683 +/- 4.474 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: 2.033 ppm Count: 29 Average Difference: 1.675 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 29 Average Difference: 0.536 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 2.399 ppm Count: 24 Average Difference: -1.972 +/- 1.396 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 175.000 175.000 175.695 -0.695 RESID 10 (Y): CA 57.300 57.300 57.599 -0.299 RESID 10 (Y): CB 42.100 42.100 39.794 2.306 RESID 12 (V): C 174.600 174.600 175.188 -0.588 RESID 12 (V): CA 60.400 60.400 61.785 -1.385 RESID 12 (V): CB 35.300 35.300 32.860 2.440 RESID 13 (H): C 174.200 174.200 173.393 0.807 RESID 13 (H): CA 54.200 54.200 55.132 -0.932 RESID 13 (H): CB 34.800 34.800 31.013 3.787 RESID 14 (H): C 174.200 174.200 174.822 -0.622 RESID 14 (H): CA 55.400 55.400 55.199 0.201 RESID 14 (H): CB 33.100 33.100 31.940 1.160 RESID 15 (Q): N 123.800 123.800 120.141 3.659 RESID 15 (Q): C 173.600 173.600 175.456 -1.856 RESID 15 (Q): CA 55.000 55.000 55.190 -0.190 RESID 15 (Q): CB 33.500 33.500 29.994 3.506 RESID 16 (K): N 126.400 126.400 120.906 5.494 RESID 16 (K): C 174.100 174.100 175.728 -1.628 RESID 16 (K): CA 54.700 54.700 55.769 -1.069 RESID 16 (K): CB 36.000 36.000 33.527 2.473 RESID 17 (L): C 174.600 174.600 175.919 -1.319 RESID 17 (L): CA 54.500 54.500 54.669 -0.169 RESID 17 (L): CB 46.400 46.400 43.047 3.353 RESID 18 (V): C 172.800 172.800 174.656 -1.856 RESID 18 (V): CA 60.900 60.900 61.984 -1.084 RESID 18 (V): CB 35.600 35.600 33.255 2.345 RESID 19 (F): C 171.900 171.900 174.217 -2.317 RESID 19 (F): CA 56.500 56.500 57.964 -1.464 RESID 19 (F): CB 42.600 42.600 40.978 1.622 RESID 20 (F): C 172.200 172.200 173.285 -1.085 RESID 20 (F): CA 56.000 56.000 56.736 -0.736 RESID 20 (F): CB 42.900 42.900 40.795 2.105 RESID 21 (A): C 175.000 175.000 175.891 -0.891 RESID 21 (A): CA 50.100 50.100 51.735 -1.635 RESID 21 (A): CB 22.700 22.700 20.388 2.312 RESID 22 (E): C 174.900 174.900 174.740 0.160 RESID 22 (E): CA 53.900 53.900 55.546 -1.646 RESID 22 (E): CB 34.100 34.100 31.053 3.047 RESID 23 (D): N 126.900 126.900 121.945 4.955 RESID 23 (D): C 174.200 174.200 175.334 -1.134 RESID 23 (D): CA 56.800 56.800 53.739 3.061 RESID 23 (D): CB 39.200 39.200 41.502 -2.301 RESID 24 (V): N 121.200 121.200 120.445 0.755 RESID 24 (V): C 174.500 174.500 176.522 -2.022 RESID 24 (V): CA 60.300 60.300 62.160 -1.860 RESID 24 (V): CB 32.900 32.900 32.018 0.882 RESID 25 (G): N 118.000 118.000 116.950 1.050 RESID 25 (G): C 171.300 171.300 174.360 -3.060 RESID 25 (G): CA 47.000 47.000 46.444 0.556 RESID 26 (S): N 112.600 112.600 117.020 -4.420 RESID 26 (S): C 174.100 174.100 174.270 -0.170 RESID 26 (S): CA 56.400 56.400 57.446 -1.046 RESID 26 (S): CB 65.700 65.700 63.765 1.935 RESID 27 (N): N 124.000 124.000 119.737 4.263 RESID 27 (N): C 174.300 174.300 173.889 0.411 RESID 27 (N): CA 53.300 53.300 54.837 -1.537 RESID 27 (N): CB 40.400 40.400 38.980 1.420 RESID 28 (K): N 124.000 124.000 115.628 8.372 RESID 28 (K): C 173.600 173.600 175.661 -2.061 RESID 28 (K): CA 55.500 55.500 56.341 -0.841 RESID 28 (K): CB 35.000 35.000 31.001 3.999 RESID 29 (G): N 107.500 107.500 111.224 -3.724 RESID 29 (G): C 171.400 171.400 174.346 -2.946 RESID 29 (G): CA 44.000 44.000 45.393 -1.393 RESID 30 (A): N 127.800 127.800 124.783 3.017 RESID 30 (A): C 174.800 174.800 176.785 -1.985 RESID 30 (A): CA 49.900 49.900 51.788 -1.888 RESID 30 (A): CB 22.700 22.700 20.114 2.586 RESID 31 (I): N 117.900 117.900 122.106 -4.206 RESID 31 (I): C 174.100 174.100 174.806 -0.706 RESID 31 (I): CA 60.800 60.800 61.268 -0.468 RESID 31 (I): CB 40.200 40.200 39.965 0.235 RESID 32 (I): C 174.800 174.800 175.137 -0.337 RESID 32 (I): CA 58.200 58.200 60.848 -2.648 RESID 32 (I): CB 42.400 42.400 39.188 3.212 RESID 33 (G): N 110.800 110.800 115.578 -4.778 RESID 33 (G): C 171.600 171.600 173.518 -1.918 RESID 33 (G): CA 48.800 48.800 44.832 3.968 RESID 34 (L): C 173.500 173.500 176.218 -2.718 RESID 34 (L): CA 53.800 53.800 54.379 -0.579 RESID 34 (L): CB 45.900 45.900 44.510 1.391 RESID 35 (M): N 122.100 122.100 122.997 -0.897 RESID 35 (M): C 173.300 173.300 175.517 -2.217 RESID 35 (M): CA 54.400 54.400 55.234 -0.834 RESID 35 (M): CB 37.100 37.100 33.266 3.834 RESID 36 (V): N 124.300 124.300 123.691 0.609 RESID 36 (V): C 175.200 175.200 176.695 -1.495 RESID 36 (V): CA 59.700 59.700 61.865 -2.165 RESID 36 (V): CB 34.900 34.900 31.122 3.778 RESID 37 (G): N 116.500 116.500 113.838 2.662 RESID 37 (G): C 171.000 171.000 174.902 -3.902 RESID 37 (G): CA 44.900 44.900 45.207 -0.307 RESID 38 (G): N 104.200 104.200 106.872 -2.672 RESID 38 (G): C 170.400 170.400 173.137 -2.737 RESID 38 (G): CA 44.800 44.800 45.070 -0.270 RESID 39 (V): N 114.700 114.700 118.156 -3.456 RESID 39 (V): C 173.200 173.200 175.772 -2.572 RESID 39 (V): CA 61.100 61.100 60.925 0.175 RESID 39 (V): CB 35.200 35.200 33.874 1.326 N HA C CA CB H RESID 12 (V): ----- ----- -0.588 -1.385 2.440 ----- RESID 13 (H): ----- ----- 0.807 -0.932 3.787 ----- RESID 14 (H): ----- ----- -0.622 0.201 1.160 ----- RESID 15 (Q): 3.659 ----- -1.856 -0.190 3.506 ----- RESID 16 (K): 5.494 ----- -1.628 -1.069 2.473 ----- RESID 17 (L): ----- ----- -1.319 -0.169 3.353 ----- RESID 18 (V): ----- ----- -1.856 -1.084 2.345 ----- RESID 19 (F): ----- ----- -2.317 -1.464 1.622 ----- RESID 20 (F): ----- ----- -1.085 -0.736 2.105 ----- RESID 21 (A): ----- ----- -0.891 -1.635 2.312 ----- RESID 22 (E): ----- ----- 0.160 -1.646 3.047 ----- RESID 23 (D): 4.955 ----- -1.134 3.061 -2.301 ----- RESID 24 (V): 0.755 ----- -2.022 -1.860 0.882 ----- RESID 25 (G): 1.050 ----- -3.060 0.556 ----- ----- RESID 26 (S): -4.420 ----- -0.170 -1.046 1.935 ----- RESID 27 (N): 4.263 ----- 0.411 -1.537 1.420 ----- RESID 28 (K): 8.372 ----- -2.061 -0.841 3.999 ----- RESID 29 (G): -3.724 ----- -2.946 -1.393 ----- ----- RESID 30 (A): 3.017 ----- -1.985 -1.888 2.586 ----- RESID 31 (I): -4.206 ----- -0.706 -0.468 0.235 ----- RESID 32 (I): ----- ----- -0.337 -2.648 3.212 ----- RESID 33 (G): -4.778 ----- -1.918 3.968 ----- ----- RESID 34 (L): ----- ----- -2.718 -0.579 1.391 ----- RESID 35 (M): -0.897 ----- -2.217 -0.834 3.834 ----- RESID 36 (V): 0.609 ----- -1.495 -2.165 3.778 ----- RESID 37 (G): 2.662 ----- -3.902 -0.307 ----- ----- RESID 38 (G): -2.672 ----- -2.737 -0.270 ----- ----- RESID 39 (V): -3.456 ----- -2.572 0.175 1.326 ----- DATA CS_STAT_INFO N RMS: 3.974 ppm Count: 17 Average Difference: -0.628 +/- 4.044 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: 1.861 ppm Count: 29 Average Difference: 1.499 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 29 Average Difference: 0.637 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 2.593 ppm Count: 24 Average Difference: -2.198 +/- 1.405 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 175.000 175.000 175.523 -0.523 RESID 10 (Y): CA 57.300 57.300 57.703 -0.403 RESID 10 (Y): CB 42.100 42.100 40.325 1.775 RESID 12 (V): C 174.600 174.600 174.896 -0.296 RESID 12 (V): CA 60.400 60.400 61.986 -1.586 RESID 12 (V): CB 35.300 35.300 32.768 2.532 RESID 13 (H): C 174.200 174.200 174.524 -0.324 RESID 13 (H): CA 54.200 54.200 55.154 -0.954 RESID 13 (H): CB 34.800 34.800 31.598 3.202 RESID 14 (H): C 174.200 174.200 174.416 -0.216 RESID 14 (H): CA 55.400 55.400 56.243 -0.843 RESID 14 (H): CB 33.100 33.100 31.064 2.036 RESID 15 (Q): N 123.800 123.800 119.497 4.303 RESID 15 (Q): C 173.600 173.600 174.548 -0.948 RESID 15 (Q): CA 55.000 55.000 55.018 -0.018 RESID 15 (Q): CB 33.500 33.500 31.394 2.106 RESID 16 (K): N 126.400 126.400 121.266 5.134 RESID 16 (K): C 174.100 174.100 175.259 -1.159 RESID 16 (K): CA 54.700 54.700 56.432 -1.732 RESID 16 (K): CB 36.000 36.000 33.825 2.175 RESID 17 (L): C 174.600 174.600 175.719 -1.119 RESID 17 (L): CA 54.500 54.500 54.584 -0.083 RESID 17 (L): CB 46.400 46.400 43.213 3.187 RESID 18 (V): C 172.800 172.800 174.575 -1.775 RESID 18 (V): CA 60.900 60.900 61.917 -1.017 RESID 18 (V): CB 35.600 35.600 33.644 1.956 RESID 19 (F): C 171.900 171.900 175.036 -3.136 RESID 19 (F): CA 56.500 56.500 57.978 -1.478 RESID 19 (F): CB 42.600 42.600 41.557 1.043 RESID 20 (F): C 172.200 172.200 174.047 -1.847 RESID 20 (F): CA 56.000 56.000 56.308 -0.308 RESID 20 (F): CB 42.900 42.900 40.420 2.480 RESID 21 (A): C 175.000 175.000 176.171 -1.171 RESID 21 (A): CA 50.100 50.100 51.864 -1.764 RESID 21 (A): CB 22.700 22.700 20.460 2.240 RESID 22 (E): C 174.900 174.900 175.220 -0.320 RESID 22 (E): CA 53.900 53.900 55.641 -1.741 RESID 22 (E): CB 34.100 34.100 31.007 3.093 RESID 23 (D): N 126.900 126.900 119.902 6.998 RESID 23 (D): C 174.200 174.200 175.904 -1.704 RESID 23 (D): CA 56.800 56.800 54.578 2.222 RESID 23 (D): CB 39.200 39.200 41.300 -2.100 RESID 24 (V): N 121.200 121.200 118.785 2.415 RESID 24 (V): C 174.500 174.500 175.770 -1.270 RESID 24 (V): CA 60.300 60.300 62.374 -2.074 RESID 24 (V): CB 32.900 32.900 31.755 1.145 RESID 25 (G): N 118.000 118.000 115.410 2.590 RESID 25 (G): C 171.300 171.300 174.564 -3.264 RESID 25 (G): CA 47.000 47.000 45.958 1.042 RESID 26 (S): N 112.600 112.600 115.612 -3.012 RESID 26 (S): C 174.100 174.100 174.208 -0.108 RESID 26 (S): CA 56.400 56.400 58.173 -1.773 RESID 26 (S): CB 65.700 65.700 64.282 1.418 RESID 27 (N): N 124.000 124.000 118.107 5.893 RESID 27 (N): C 174.300 174.300 174.577 -0.277 RESID 27 (N): CA 53.300 53.300 53.185 0.114 RESID 27 (N): CB 40.400 40.400 39.058 1.342 RESID 28 (K): N 124.000 124.000 120.886 3.114 RESID 28 (K): C 173.600 173.600 177.205 -3.605 RESID 28 (K): CA 55.500 55.500 57.660 -2.160 RESID 28 (K): CB 35.000 35.000 31.072 3.929 RESID 29 (G): N 107.500 107.500 110.263 -2.763 RESID 29 (G): C 171.400 171.400 173.717 -2.317 RESID 29 (G): CA 44.000 44.000 44.340 -0.340 RESID 30 (A): N 127.800 127.800 127.539 0.261 RESID 30 (A): C 174.800 174.800 177.203 -2.403 RESID 30 (A): CA 49.900 49.900 51.979 -2.079 RESID 30 (A): CB 22.700 22.700 19.791 2.909 RESID 31 (I): N 117.900 117.900 118.571 -0.671 RESID 31 (I): C 174.100 174.100 174.915 -0.815 RESID 31 (I): CA 60.800 60.800 61.340 -0.540 RESID 31 (I): CB 40.200 40.200 38.774 1.426 RESID 32 (I): C 174.800 174.800 176.142 -1.342 RESID 32 (I): CA 58.200 58.200 61.168 -2.968 RESID 32 (I): CB 42.400 42.400 38.741 3.659 RESID 33 (G): N 110.800 110.800 115.527 -4.727 RESID 33 (G): C 171.600 171.600 173.474 -1.874 RESID 33 (G): CA 48.800 48.800 44.821 3.979 RESID 34 (L): C 173.500 173.500 175.975 -2.475 RESID 34 (L): CA 53.800 53.800 55.185 -1.385 RESID 34 (L): CB 45.900 45.900 45.213 0.687 RESID 35 (M): N 122.100 122.100 123.865 -1.765 RESID 35 (M): C 173.300 173.300 175.650 -2.350 RESID 35 (M): CA 54.400 54.400 55.117 -0.717 RESID 35 (M): CB 37.100 37.100 33.217 3.883 RESID 36 (V): N 124.300 124.300 125.159 -0.859 RESID 36 (V): C 175.200 175.200 176.290 -1.090 RESID 36 (V): CA 59.700 59.700 61.797 -2.097 RESID 36 (V): CB 34.900 34.900 30.089 4.811 RESID 37 (G): N 116.500 116.500 113.667 2.833 RESID 37 (G): C 171.000 171.000 174.803 -3.803 RESID 37 (G): CA 44.900 44.900 45.285 -0.385 RESID 38 (G): N 104.200 104.200 106.681 -2.481 RESID 38 (G): C 170.400 170.400 172.806 -2.406 RESID 38 (G): CA 44.800 44.800 45.229 -0.429 RESID 39 (V): N 114.700 114.700 118.388 -3.688 RESID 39 (V): C 173.200 173.200 176.301 -3.101 RESID 39 (V): CA 61.100 61.100 60.909 0.191 RESID 39 (V): CB 35.200 35.200 33.675 1.525 N HA C CA CB H RESID 12 (V): ----- ----- -0.296 -1.586 2.532 ----- RESID 13 (H): ----- ----- -0.324 -0.954 3.202 ----- RESID 14 (H): ----- ----- -0.216 -0.843 2.036 ----- RESID 15 (Q): 4.303 ----- -0.948 -0.018 2.106 ----- RESID 16 (K): 5.134 ----- -1.159 -1.732 2.175 ----- RESID 17 (L): ----- ----- -1.119 -0.083 3.187 ----- RESID 18 (V): ----- ----- -1.775 -1.017 1.956 ----- RESID 19 (F): ----- ----- -3.136 -1.478 1.043 ----- RESID 20 (F): ----- ----- -1.847 -0.308 2.480 ----- RESID 21 (A): ----- ----- -1.171 -1.764 2.240 ----- RESID 22 (E): ----- ----- -0.320 -1.741 3.093 ----- RESID 23 (D): 6.998 ----- -1.704 2.222 -2.100 ----- RESID 24 (V): 2.415 ----- -1.270 -2.074 1.145 ----- RESID 25 (G): 2.590 ----- -3.264 1.042 ----- ----- RESID 26 (S): -3.012 ----- -0.108 -1.773 1.418 ----- RESID 27 (N): 5.893 ----- -0.277 0.114 1.342 ----- RESID 28 (K): 3.114 ----- -3.605 -2.160 3.929 ----- RESID 29 (G): -2.763 ----- -2.317 -0.340 ----- ----- RESID 30 (A): 0.261 ----- -2.403 -2.079 2.909 ----- RESID 31 (I): -0.671 ----- -0.815 -0.540 1.426 ----- RESID 32 (I): ----- ----- -1.342 -2.968 3.659 ----- RESID 33 (G): -4.727 ----- -1.874 3.979 ----- ----- RESID 34 (L): ----- ----- -2.475 -1.385 0.687 ----- RESID 35 (M): -1.765 ----- -2.350 -0.717 3.883 ----- RESID 36 (V): -0.859 ----- -1.090 -2.097 4.811 ----- RESID 37 (G): 2.833 ----- -3.803 -0.385 ----- ----- RESID 38 (G): -2.481 ----- -2.406 -0.429 ----- ----- RESID 39 (V): -3.688 ----- -3.101 0.191 1.525 ----- DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 17 Average Difference: -0.799 +/- 3.633 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: 1.947 ppm Count: 29 Average Difference: 1.622 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 29 Average Difference: 0.735 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 2.572 ppm Count: 24 Average Difference: -2.186 +/- 1.385 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 175.000 175.000 173.930 1.070 RESID 10 (Y): CA 57.300 57.300 56.472 0.827 RESID 10 (Y): CB 42.100 42.100 39.761 2.339 RESID 12 (V): C 174.600 174.600 175.296 -0.696 RESID 12 (V): CA 60.400 60.400 61.081 -0.681 RESID 12 (V): CB 35.300 35.300 33.656 1.644 RESID 13 (H): C 174.200 174.200 174.298 -0.098 RESID 13 (H): CA 54.200 54.200 55.313 -1.113 RESID 13 (H): CB 34.800 34.800 31.253 3.547 RESID 14 (H): C 174.200 174.200 175.065 -0.865 RESID 14 (H): CA 55.400 55.400 56.022 -0.622 RESID 14 (H): CB 33.100 33.100 31.215 1.885 RESID 15 (Q): N 123.800 123.800 119.476 4.324 RESID 15 (Q): C 173.600 173.600 174.691 -1.091 RESID 15 (Q): CA 55.000 55.000 55.089 -0.089 RESID 15 (Q): CB 33.500 33.500 31.332 2.168 RESID 16 (K): N 126.400 126.400 121.126 5.274 RESID 16 (K): C 174.100 174.100 175.371 -1.271 RESID 16 (K): CA 54.700 54.700 56.449 -1.749 RESID 16 (K): CB 36.000 36.000 33.813 2.187 RESID 17 (L): C 174.600 174.600 175.795 -1.195 RESID 17 (L): CA 54.500 54.500 54.942 -0.442 RESID 17 (L): CB 46.400 46.400 43.662 2.738 RESID 18 (V): C 172.800 172.800 174.756 -1.956 RESID 18 (V): CA 60.900 60.900 61.976 -1.076 RESID 18 (V): CB 35.600 35.600 33.928 1.672 RESID 19 (F): C 171.900 171.900 175.046 -3.146 RESID 19 (F): CA 56.500 56.500 57.648 -1.148 RESID 19 (F): CB 42.600 42.600 41.671 0.929 RESID 20 (F): C 172.200 172.200 174.264 -2.064 RESID 20 (F): CA 56.000 56.000 57.315 -1.315 RESID 20 (F): CB 42.900 42.900 40.552 2.348 RESID 21 (A): C 175.000 175.000 176.651 -1.651 RESID 21 (A): CA 50.100 50.100 52.133 -2.034 RESID 21 (A): CB 22.700 22.700 20.380 2.320 RESID 22 (E): C 174.900 174.900 175.190 -0.290 RESID 22 (E): CA 53.900 53.900 56.432 -2.532 RESID 22 (E): CB 34.100 34.100 30.866 3.234 RESID 23 (D): N 126.900 126.900 125.732 1.168 RESID 23 (D): C 174.200 174.200 175.764 -1.564 RESID 23 (D): CA 56.800 56.800 53.618 3.182 RESID 23 (D): CB 39.200 39.200 41.384 -2.184 RESID 24 (V): N 121.200 121.200 126.852 -5.652 RESID 24 (V): C 174.500 174.500 177.617 -3.117 RESID 24 (V): CA 60.300 60.300 61.806 -1.506 RESID 24 (V): CB 32.900 32.900 32.308 0.592 RESID 25 (G): N 118.000 118.000 109.292 8.708 RESID 25 (G): C 171.300 171.300 174.237 -2.937 RESID 25 (G): CA 47.000 47.000 46.824 0.176 RESID 26 (S): N 112.600 112.600 115.771 -3.171 RESID 26 (S): C 174.100 174.100 172.907 1.193 RESID 26 (S): CA 56.400 56.400 57.276 -0.876 RESID 26 (S): CB 65.700 65.700 65.031 0.669 RESID 27 (N): N 124.000 124.000 120.600 3.400 RESID 27 (N): C 174.300 174.300 173.733 0.567 RESID 27 (N): CA 53.300 53.300 54.267 -0.967 RESID 27 (N): CB 40.400 40.400 38.806 1.594 RESID 28 (K): N 124.000 124.000 118.190 5.810 RESID 28 (K): C 173.600 173.600 176.125 -2.525 RESID 28 (K): CA 55.500 55.500 55.971 -0.471 RESID 28 (K): CB 35.000 35.000 33.375 1.625 RESID 29 (G): N 107.500 107.500 111.885 -4.385 RESID 29 (G): C 171.400 171.400 174.212 -2.812 RESID 29 (G): CA 44.000 44.000 44.951 -0.951 RESID 30 (A): N 127.800 127.800 124.858 2.942 RESID 30 (A): C 174.800 174.800 176.452 -1.652 RESID 30 (A): CA 49.900 49.900 51.256 -1.356 RESID 30 (A): CB 22.700 22.700 20.631 2.069 RESID 31 (I): N 117.900 117.900 118.984 -1.084 RESID 31 (I): C 174.100 174.100 175.018 -0.918 RESID 31 (I): CA 60.800 60.800 60.735 0.065 RESID 31 (I): CB 40.200 40.200 39.587 0.613 RESID 32 (I): C 174.800 174.800 175.763 -0.963 RESID 32 (I): CA 58.200 58.200 61.138 -2.938 RESID 32 (I): CB 42.400 42.400 38.605 3.795 RESID 33 (G): N 110.800 110.800 115.471 -4.671 RESID 33 (G): C 171.600 171.600 173.339 -1.739 RESID 33 (G): CA 48.800 48.800 45.274 3.526 RESID 34 (L): C 173.500 173.500 175.153 -1.653 RESID 34 (L): CA 53.800 53.800 54.030 -0.230 RESID 34 (L): CB 45.900 45.900 42.990 2.910 RESID 35 (M): N 122.100 122.100 121.399 0.701 RESID 35 (M): C 173.300 173.300 175.636 -2.336 RESID 35 (M): CA 54.400 54.400 54.907 -0.506 RESID 35 (M): CB 37.100 37.100 34.349 2.751 RESID 36 (V): N 124.300 124.300 125.557 -1.257 RESID 36 (V): C 175.200 175.200 175.585 -0.385 RESID 36 (V): CA 59.700 59.700 62.344 -2.644 RESID 36 (V): CB 34.900 34.900 29.445 5.455 RESID 37 (G): N 116.500 116.500 112.841 3.659 RESID 37 (G): C 171.000 171.000 174.287 -3.287 RESID 37 (G): CA 44.900 44.900 44.875 0.025 RESID 38 (G): N 104.200 104.200 107.850 -3.650 RESID 38 (G): C 170.400 170.400 173.520 -3.120 RESID 38 (G): CA 44.800 44.800 44.309 0.491 RESID 39 (V): N 114.700 114.700 119.342 -4.642 RESID 39 (V): C 173.200 173.200 174.496 -1.296 RESID 39 (V): CA 61.100 61.100 61.796 -0.696 RESID 39 (V): CB 35.200 35.200 34.360 0.840 N HA C CA CB H RESID 12 (V): ----- ----- -0.696 -0.681 1.644 ----- RESID 13 (H): ----- ----- -0.098 -1.113 3.547 ----- RESID 14 (H): ----- ----- -0.865 -0.622 1.885 ----- RESID 15 (Q): 4.324 ----- -1.091 -0.089 2.168 ----- RESID 16 (K): 5.274 ----- -1.271 -1.749 2.187 ----- RESID 17 (L): ----- ----- -1.195 -0.442 2.738 ----- RESID 18 (V): ----- ----- -1.956 -1.076 1.672 ----- RESID 19 (F): ----- ----- -3.146 -1.148 0.929 ----- RESID 20 (F): ----- ----- -2.064 -1.315 2.348 ----- RESID 21 (A): ----- ----- -1.651 -2.034 2.320 ----- RESID 22 (E): ----- ----- -0.290 -2.532 3.234 ----- RESID 23 (D): 1.168 ----- -1.564 3.182 -2.184 ----- RESID 24 (V): -5.652 ----- -3.117 -1.506 0.592 ----- RESID 25 (G): 8.708 ----- -2.937 0.176 ----- ----- RESID 26 (S): -3.171 ----- 1.193 -0.876 0.669 ----- RESID 27 (N): 3.400 ----- 0.567 -0.967 1.594 ----- RESID 28 (K): 5.810 ----- -2.525 -0.471 1.625 ----- RESID 29 (G): -4.385 ----- -2.812 -0.951 ----- ----- RESID 30 (A): 2.942 ----- -1.652 -1.356 2.069 ----- RESID 31 (I): -1.084 ----- -0.918 0.065 0.613 ----- RESID 32 (I): ----- ----- -0.963 -2.938 3.795 ----- RESID 33 (G): -4.671 ----- -1.739 3.526 ----- ----- RESID 34 (L): ----- ----- -1.653 -0.230 2.910 ----- RESID 35 (M): 0.701 ----- -2.336 -0.506 2.751 ----- RESID 36 (V): -1.257 ----- -0.385 -2.644 5.455 ----- RESID 37 (G): 3.659 ----- -3.287 0.025 ----- ----- RESID 38 (G): -3.650 ----- -3.120 0.491 ----- ----- RESID 39 (V): -4.642 ----- -1.296 -0.696 0.840 ----- DATA CS_STAT_INFO N RMS: 4.286 ppm Count: 17 Average Difference: -0.440 +/- 4.394 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: 1.878 ppm Count: 29 Average Difference: 1.441 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 29 Average Difference: 0.609 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 2.438 ppm Count: 24 Average Difference: -1.989 +/- 1.439 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 175.000 175.000 175.435 -0.435 RESID 10 (Y): CA 57.300 57.300 57.053 0.247 RESID 10 (Y): CB 42.100 42.100 39.121 2.979 RESID 12 (V): C 174.600 174.600 175.259 -0.659 RESID 12 (V): CA 60.400 60.400 61.811 -1.411 RESID 12 (V): CB 35.300 35.300 33.100 2.200 RESID 13 (H): C 174.200 174.200 174.501 -0.301 RESID 13 (H): CA 54.200 54.200 55.286 -1.087 RESID 13 (H): CB 34.800 34.800 30.573 4.228 RESID 14 (H): C 174.200 174.200 174.657 -0.457 RESID 14 (H): CA 55.400 55.400 56.421 -1.021 RESID 14 (H): CB 33.100 33.100 30.861 2.239 RESID 15 (Q): N 123.800 123.800 119.334 4.466 RESID 15 (Q): C 173.600 173.600 174.293 -0.693 RESID 15 (Q): CA 55.000 55.000 55.055 -0.055 RESID 15 (Q): CB 33.500 33.500 31.004 2.496 RESID 16 (K): N 126.400 126.400 121.410 4.990 RESID 16 (K): C 174.100 174.100 175.365 -1.265 RESID 16 (K): CA 54.700 54.700 56.442 -1.742 RESID 16 (K): CB 36.000 36.000 33.618 2.381 RESID 17 (L): C 174.600 174.600 175.711 -1.111 RESID 17 (L): CA 54.500 54.500 54.405 0.095 RESID 17 (L): CB 46.400 46.400 43.032 3.368 RESID 18 (V): C 172.800 172.800 174.340 -1.540 RESID 18 (V): CA 60.900 60.900 61.659 -0.759 RESID 18 (V): CB 35.600 35.600 34.005 1.595 RESID 19 (F): C 171.900 171.900 174.932 -3.032 RESID 19 (F): CA 56.500 56.500 57.636 -1.136 RESID 19 (F): CB 42.600 42.600 41.358 1.242 RESID 20 (F): C 172.200 172.200 174.343 -2.143 RESID 20 (F): CA 56.000 56.000 57.252 -1.252 RESID 20 (F): CB 42.900 42.900 40.597 2.303 RESID 21 (A): C 175.000 175.000 176.875 -1.875 RESID 21 (A): CA 50.100 50.100 52.140 -2.040 RESID 21 (A): CB 22.700 22.700 19.780 2.920 RESID 22 (E): C 174.900 174.900 174.460 0.440 RESID 22 (E): CA 53.900 53.900 57.181 -3.281 RESID 22 (E): CB 34.100 34.100 31.254 2.846 RESID 23 (D): N 126.900 126.900 125.227 1.673 RESID 23 (D): C 174.200 174.200 175.915 -1.715 RESID 23 (D): CA 56.800 56.800 53.705 3.095 RESID 23 (D): CB 39.200 39.200 42.331 -3.131 RESID 24 (V): N 121.200 121.200 123.988 -2.788 RESID 24 (V): C 174.500 174.500 176.422 -1.922 RESID 24 (V): CA 60.300 60.300 63.612 -3.312 RESID 24 (V): CB 32.900 32.900 32.245 0.655 RESID 25 (G): N 118.000 118.000 115.132 2.868 RESID 25 (G): C 171.300 171.300 173.169 -1.869 RESID 25 (G): CA 47.000 47.000 45.361 1.639 RESID 26 (S): N 112.600 112.600 115.447 -2.847 RESID 26 (S): C 174.100 174.100 173.253 0.847 RESID 26 (S): CA 56.400 56.400 57.480 -1.080 RESID 26 (S): CB 65.700 65.700 63.615 2.085 RESID 27 (N): N 124.000 124.000 120.946 3.054 RESID 27 (N): C 174.300 174.300 174.477 -0.177 RESID 27 (N): CA 53.300 53.300 54.014 -0.714 RESID 27 (N): CB 40.400 40.400 38.893 1.507 RESID 28 (K): N 124.000 124.000 118.671 5.329 RESID 28 (K): C 173.600 173.600 175.934 -2.334 RESID 28 (K): CA 55.500 55.500 56.246 -0.746 RESID 28 (K): CB 35.000 35.000 33.183 1.817 RESID 29 (G): N 107.500 107.500 112.325 -4.825 RESID 29 (G): C 171.400 171.400 174.239 -2.839 RESID 29 (G): CA 44.000 44.000 45.100 -1.100 RESID 30 (A): N 127.800 127.800 127.639 0.161 RESID 30 (A): C 174.800 174.800 176.905 -2.105 RESID 30 (A): CA 49.900 49.900 51.824 -1.924 RESID 30 (A): CB 22.700 22.700 20.164 2.536 RESID 31 (I): N 117.900 117.900 118.856 -0.956 RESID 31 (I): C 174.100 174.100 175.174 -1.074 RESID 31 (I): CA 60.800 60.800 60.907 -0.107 RESID 31 (I): CB 40.200 40.200 38.908 1.292 RESID 32 (I): C 174.800 174.800 176.082 -1.282 RESID 32 (I): CA 58.200 58.200 61.133 -2.933 RESID 32 (I): CB 42.400 42.400 38.547 3.853 RESID 33 (G): N 110.800 110.800 115.604 -4.804 RESID 33 (G): C 171.600 171.600 173.544 -1.944 RESID 33 (G): CA 48.800 48.800 45.019 3.781 RESID 34 (L): C 173.500 173.500 176.788 -3.288 RESID 34 (L): CA 53.800 53.800 54.130 -0.330 RESID 34 (L): CB 45.900 45.900 44.458 1.442 RESID 35 (M): N 122.100 122.100 122.126 -0.026 RESID 35 (M): C 173.300 173.300 175.769 -2.469 RESID 35 (M): CA 54.400 54.400 54.635 -0.235 RESID 35 (M): CB 37.100 37.100 31.849 5.251 RESID 36 (V): N 124.300 124.300 126.231 -1.931 RESID 36 (V): C 175.200 175.200 175.851 -0.651 RESID 36 (V): CA 59.700 59.700 61.882 -2.182 RESID 36 (V): CB 34.900 34.900 30.246 4.654 RESID 37 (G): N 116.500 116.500 112.630 3.870 RESID 37 (G): C 171.000 171.000 174.084 -3.084 RESID 37 (G): CA 44.900 44.900 45.117 -0.217 RESID 38 (G): N 104.200 104.200 110.372 -6.172 RESID 38 (G): C 170.400 170.400 172.763 -2.363 RESID 38 (G): CA 44.800 44.800 45.584 -0.784 RESID 39 (V): N 114.700 114.700 121.723 -7.023 RESID 39 (V): C 173.200 173.200 174.451 -1.251 RESID 39 (V): CA 61.100 61.100 61.469 -0.369 RESID 39 (V): CB 35.200 35.200 34.227 0.973 N HA C CA CB H RESID 12 (V): ----- ----- -0.659 -1.411 2.200 ----- RESID 13 (H): ----- ----- -0.301 -1.087 4.228 ----- RESID 14 (H): ----- ----- -0.457 -1.021 2.239 ----- RESID 15 (Q): 4.466 ----- -0.693 -0.055 2.496 ----- RESID 16 (K): 4.990 ----- -1.265 -1.742 2.381 ----- RESID 17 (L): ----- ----- -1.111 0.095 3.368 ----- RESID 18 (V): ----- ----- -1.540 -0.759 1.595 ----- RESID 19 (F): ----- ----- -3.032 -1.136 1.242 ----- RESID 20 (F): ----- ----- -2.143 -1.252 2.303 ----- RESID 21 (A): ----- ----- -1.875 -2.040 2.920 ----- RESID 22 (E): ----- ----- 0.440 -3.281 2.846 ----- RESID 23 (D): 1.673 ----- -1.715 3.095 -3.131 ----- RESID 24 (V): -2.788 ----- -1.922 -3.312 0.655 ----- RESID 25 (G): 2.868 ----- -1.869 1.639 ----- ----- RESID 26 (S): -2.847 ----- 0.847 -1.080 2.085 ----- RESID 27 (N): 3.054 ----- -0.177 -0.714 1.507 ----- RESID 28 (K): 5.329 ----- -2.334 -0.746 1.817 ----- RESID 29 (G): -4.825 ----- -2.839 -1.100 ----- ----- RESID 30 (A): 0.161 ----- -2.105 -1.924 2.536 ----- RESID 31 (I): -0.956 ----- -1.074 -0.107 1.292 ----- RESID 32 (I): ----- ----- -1.282 -2.933 3.853 ----- RESID 33 (G): -4.804 ----- -1.944 3.781 ----- ----- RESID 34 (L): ----- ----- -3.288 -0.330 1.442 ----- RESID 35 (M): -0.026 ----- -2.469 -0.235 5.251 ----- RESID 36 (V): -1.931 ----- -0.651 -2.182 4.654 ----- RESID 37 (G): 3.870 ----- -3.084 -0.217 ----- ----- RESID 38 (G): -6.172 ----- -2.363 -0.784 ----- ----- RESID 39 (V): -7.023 ----- -1.251 -0.369 0.973 ----- DATA CS_STAT_INFO N RMS: 3.932 ppm Count: 17 Average Difference: 0.292 +/- 4.042 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: 1.795 ppm Count: 29 Average Difference: 1.469 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 29 Average Difference: 0.723 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 2.748 ppm Count: 24 Average Difference: -2.239 +/- 1.627 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 175.000 175.000 174.710 0.290 RESID 10 (Y): CA 57.300 57.300 57.288 0.012 RESID 10 (Y): CB 42.100 42.100 40.518 1.582 RESID 12 (V): C 174.600 174.600 174.645 -0.045 RESID 12 (V): CA 60.400 60.400 61.448 -1.048 RESID 12 (V): CB 35.300 35.300 34.666 0.634 RESID 13 (H): C 174.200 174.200 174.061 0.139 RESID 13 (H): CA 54.200 54.200 55.567 -1.367 RESID 13 (H): CB 34.800 34.800 31.738 3.062 RESID 14 (H): C 174.200 174.200 173.668 0.532 RESID 14 (H): CA 55.400 55.400 55.103 0.297 RESID 14 (H): CB 33.100 33.100 31.744 1.356 RESID 15 (Q): N 123.800 123.800 118.822 4.978 RESID 15 (Q): C 173.600 173.600 174.337 -0.737 RESID 15 (Q): CA 55.000 55.000 55.163 -0.163 RESID 15 (Q): CB 33.500 33.500 31.435 2.065 RESID 16 (K): N 126.400 126.400 121.106 5.294 RESID 16 (K): C 174.100 174.100 175.341 -1.241 RESID 16 (K): CA 54.700 54.700 56.210 -1.510 RESID 16 (K): CB 36.000 36.000 33.951 2.049 RESID 17 (L): C 174.600 174.600 175.912 -1.312 RESID 17 (L): CA 54.500 54.500 54.666 -0.166 RESID 17 (L): CB 46.400 46.400 43.287 3.113 RESID 18 (V): C 172.800 172.800 174.838 -2.038 RESID 18 (V): CA 60.900 60.900 61.774 -0.874 RESID 18 (V): CB 35.600 35.600 33.527 2.073 RESID 19 (F): C 171.900 171.900 175.172 -3.272 RESID 19 (F): CA 56.500 56.500 57.472 -0.972 RESID 19 (F): CB 42.600 42.600 41.431 1.169 RESID 20 (F): C 172.200 172.200 174.322 -2.122 RESID 20 (F): CA 56.000 56.000 57.242 -1.242 RESID 20 (F): CB 42.900 42.900 40.504 2.396 RESID 21 (A): C 175.000 175.000 176.609 -1.609 RESID 21 (A): CA 50.100 50.100 51.927 -1.827 RESID 21 (A): CB 22.700 22.700 20.608 2.092 RESID 22 (E): C 174.900 174.900 175.105 -0.205 RESID 22 (E): CA 53.900 53.900 55.412 -1.512 RESID 22 (E): CB 34.100 34.100 31.112 2.988 RESID 23 (D): N 126.900 126.900 121.770 5.130 RESID 23 (D): C 174.200 174.200 176.547 -2.347 RESID 23 (D): CA 56.800 56.800 53.746 3.054 RESID 23 (D): CB 39.200 39.200 40.898 -1.698 RESID 24 (V): N 121.200 121.200 126.123 -4.923 RESID 24 (V): C 174.500 174.500 176.945 -2.445 RESID 24 (V): CA 60.300 60.300 62.958 -2.658 RESID 24 (V): CB 32.900 32.900 31.654 1.246 RESID 25 (G): N 118.000 118.000 108.020 9.980 RESID 25 (G): C 171.300 171.300 175.017 -3.717 RESID 25 (G): CA 47.000 47.000 45.474 1.526 RESID 26 (S): N 112.600 112.600 117.024 -4.424 RESID 26 (S): C 174.100 174.100 174.146 -0.046 RESID 26 (S): CA 56.400 56.400 57.970 -1.570 RESID 26 (S): CB 65.700 65.700 63.536 2.164 RESID 27 (N): N 124.000 124.000 118.870 5.130 RESID 27 (N): C 174.300 174.300 175.286 -0.986 RESID 27 (N): CA 53.300 53.300 53.696 -0.396 RESID 27 (N): CB 40.400 40.400 39.084 1.316 RESID 28 (K): N 124.000 124.000 120.656 3.344 RESID 28 (K): C 173.600 173.600 176.932 -3.332 RESID 28 (K): CA 55.500 55.500 57.080 -1.580 RESID 28 (K): CB 35.000 35.000 32.734 2.266 RESID 29 (G): N 107.500 107.500 112.284 -4.784 RESID 29 (G): C 171.400 171.400 173.151 -1.751 RESID 29 (G): CA 44.000 44.000 44.836 -0.836 RESID 30 (A): N 127.800 127.800 126.404 1.396 RESID 30 (A): C 174.800 174.800 176.018 -1.218 RESID 30 (A): CA 49.900 49.900 51.784 -1.884 RESID 30 (A): CB 22.700 22.700 21.179 1.521 RESID 31 (I): N 117.900 117.900 120.148 -2.248 RESID 31 (I): C 174.100 174.100 174.930 -0.830 RESID 31 (I): CA 60.800 60.800 60.930 -0.130 RESID 31 (I): CB 40.200 40.200 39.520 0.680 RESID 32 (I): C 174.800 174.800 175.856 -1.056 RESID 32 (I): CA 58.200 58.200 61.257 -3.057 RESID 32 (I): CB 42.400 42.400 39.201 3.199 RESID 33 (G): N 110.800 110.800 115.828 -5.028 RESID 33 (G): C 171.600 171.600 173.665 -2.065 RESID 33 (G): CA 48.800 48.800 44.979 3.821 RESID 34 (L): C 173.500 173.500 176.286 -2.786 RESID 34 (L): CA 53.800 53.800 54.698 -0.898 RESID 34 (L): CB 45.900 45.900 44.959 0.941 RESID 35 (M): N 122.100 122.100 122.766 -0.666 RESID 35 (M): C 173.300 173.300 175.959 -2.659 RESID 35 (M): CA 54.400 54.400 54.995 -0.595 RESID 35 (M): CB 37.100 37.100 33.691 3.409 RESID 36 (V): N 124.300 124.300 126.736 -2.436 RESID 36 (V): C 175.200 175.200 175.535 -0.335 RESID 36 (V): CA 59.700 59.700 61.633 -1.933 RESID 36 (V): CB 34.900 34.900 29.955 4.945 RESID 37 (G): N 116.500 116.500 111.469 5.031 RESID 37 (G): C 171.000 171.000 174.581 -3.581 RESID 37 (G): CA 44.900 44.900 44.935 -0.035 RESID 38 (G): N 104.200 104.200 110.330 -6.130 RESID 38 (G): C 170.400 170.400 173.615 -3.215 RESID 38 (G): CA 44.800 44.800 45.014 -0.214 RESID 39 (V): N 114.700 114.700 120.312 -5.612 RESID 39 (V): C 173.200 173.200 175.569 -2.369 RESID 39 (V): CA 61.100 61.100 61.109 -0.009 RESID 39 (V): CB 35.200 35.200 34.446 0.754 N HA C CA CB H RESID 12 (V): ----- ----- -0.045 -1.048 0.634 ----- RESID 13 (H): ----- ----- 0.139 -1.367 3.062 ----- RESID 14 (H): ----- ----- 0.532 0.297 1.356 ----- RESID 15 (Q): 4.978 ----- -0.737 -0.163 2.065 ----- RESID 16 (K): 5.294 ----- -1.241 -1.510 2.049 ----- RESID 17 (L): ----- ----- -1.312 -0.166 3.113 ----- RESID 18 (V): ----- ----- -2.038 -0.874 2.073 ----- RESID 19 (F): ----- ----- -3.272 -0.972 1.169 ----- RESID 20 (F): ----- ----- -2.122 -1.242 2.396 ----- RESID 21 (A): ----- ----- -1.609 -1.827 2.092 ----- RESID 22 (E): ----- ----- -0.205 -1.512 2.988 ----- RESID 23 (D): 5.130 ----- -2.347 3.054 -1.698 ----- RESID 24 (V): -4.923 ----- -2.445 -2.658 1.246 ----- RESID 25 (G): 9.980 ----- -3.717 1.526 ----- ----- RESID 26 (S): -4.424 ----- -0.046 -1.570 2.164 ----- RESID 27 (N): 5.130 ----- -0.986 -0.396 1.316 ----- RESID 28 (K): 3.344 ----- -3.332 -1.580 2.266 ----- RESID 29 (G): -4.784 ----- -1.751 -0.836 ----- ----- RESID 30 (A): 1.396 ----- -1.218 -1.884 1.521 ----- RESID 31 (I): -2.248 ----- -0.830 -0.130 0.680 ----- RESID 32 (I): ----- ----- -1.056 -3.057 3.199 ----- RESID 33 (G): -5.028 ----- -2.065 3.821 ----- ----- RESID 34 (L): ----- ----- -2.786 -0.898 0.941 ----- RESID 35 (M): -0.666 ----- -2.659 -0.595 3.409 ----- RESID 36 (V): -2.436 ----- -0.335 -1.933 4.945 ----- RESID 37 (G): 5.031 ----- -3.581 -0.035 ----- ----- RESID 38 (G): -6.130 ----- -3.215 -0.214 ----- ----- RESID 39 (V): -5.612 ----- -2.369 -0.009 0.754 ----- DATA CS_STAT_INFO N RMS: 4.947 ppm Count: 17 Average Difference: -0.237 +/- 5.093 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: 2.016 ppm Count: 29 Average Difference: 1.599 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 29 Average Difference: 0.613 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 2.268 ppm Count: 24 Average Difference: -1.888 +/- 1.284 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 175.000 175.000 175.226 -0.226 RESID 10 (Y): CA 57.300 57.300 57.691 -0.391 RESID 10 (Y): CB 42.100 42.100 39.242 2.858 RESID 12 (V): C 174.600 174.600 174.677 -0.077 RESID 12 (V): CA 60.400 60.400 61.266 -0.866 RESID 12 (V): CB 35.300 35.300 34.105 1.195 RESID 13 (H): C 174.200 174.200 173.972 0.228 RESID 13 (H): CA 54.200 54.200 55.801 -1.601 RESID 13 (H): CB 34.800 34.800 30.896 3.904 RESID 14 (H): C 174.200 174.200 173.854 0.346 RESID 14 (H): CA 55.400 55.400 55.409 -0.009 RESID 14 (H): CB 33.100 33.100 31.255 1.845 RESID 15 (Q): N 123.800 123.800 119.235 4.565 RESID 15 (Q): C 173.600 173.600 174.327 -0.727 RESID 15 (Q): CA 55.000 55.000 55.131 -0.131 RESID 15 (Q): CB 33.500 33.500 31.637 1.863 RESID 16 (K): N 126.400 126.400 121.503 4.897 RESID 16 (K): C 174.100 174.100 175.162 -1.062 RESID 16 (K): CA 54.700 54.700 56.763 -2.063 RESID 16 (K): CB 36.000 36.000 33.590 2.410 RESID 17 (L): C 174.600 174.600 176.235 -1.635 RESID 17 (L): CA 54.500 54.500 54.659 -0.159 RESID 17 (L): CB 46.400 46.400 43.301 3.099 RESID 18 (V): C 172.800 172.800 175.192 -2.392 RESID 18 (V): CA 60.900 60.900 62.227 -1.327 RESID 18 (V): CB 35.600 35.600 33.436 2.164 RESID 19 (F): C 171.900 171.900 174.596 -2.696 RESID 19 (F): CA 56.500 56.500 57.915 -1.415 RESID 19 (F): CB 42.600 42.600 40.876 1.724 RESID 20 (F): C 172.200 172.200 173.594 -1.394 RESID 20 (F): CA 56.000 56.000 57.675 -1.675 RESID 20 (F): CB 42.900 42.900 41.147 1.753 RESID 21 (A): C 175.000 175.000 175.289 -0.289 RESID 21 (A): CA 50.100 50.100 51.469 -1.369 RESID 21 (A): CB 22.700 22.700 20.352 2.348 RESID 22 (E): C 174.900 174.900 174.847 0.053 RESID 22 (E): CA 53.900 53.900 56.526 -2.626 RESID 22 (E): CB 34.100 34.100 30.994 3.106 RESID 23 (D): N 126.900 126.900 126.063 0.837 RESID 23 (D): C 174.200 174.200 176.751 -2.551 RESID 23 (D): CA 56.800 56.800 53.471 3.329 RESID 23 (D): CB 39.200 39.200 42.535 -3.335 RESID 24 (V): N 121.200 121.200 121.087 0.113 RESID 24 (V): C 174.500 174.500 177.736 -3.236 RESID 24 (V): CA 60.300 60.300 63.230 -2.930 RESID 24 (V): CB 32.900 32.900 31.640 1.260 RESID 25 (G): N 118.000 118.000 109.539 8.461 RESID 25 (G): C 171.300 171.300 174.561 -3.261 RESID 25 (G): CA 47.000 47.000 46.227 0.773 RESID 26 (S): N 112.600 112.600 115.220 -2.620 RESID 26 (S): C 174.100 174.100 172.963 1.137 RESID 26 (S): CA 56.400 56.400 57.529 -1.129 RESID 26 (S): CB 65.700 65.700 63.969 1.731 RESID 27 (N): N 124.000 124.000 120.489 3.511 RESID 27 (N): C 174.300 174.300 173.579 0.721 RESID 27 (N): CA 53.300 53.300 54.562 -1.262 RESID 27 (N): CB 40.400 40.400 38.757 1.643 RESID 28 (K): N 124.000 124.000 116.429 7.571 RESID 28 (K): C 173.600 173.600 175.783 -2.183 RESID 28 (K): CA 55.500 55.500 56.066 -0.566 RESID 28 (K): CB 35.000 35.000 32.917 2.083 RESID 29 (G): N 107.500 107.500 111.860 -4.360 RESID 29 (G): C 171.400 171.400 174.267 -2.867 RESID 29 (G): CA 44.000 44.000 45.187 -1.187 RESID 30 (A): N 127.800 127.800 127.774 0.026 RESID 30 (A): C 174.800 174.800 176.847 -2.047 RESID 30 (A): CA 49.900 49.900 51.818 -1.918 RESID 30 (A): CB 22.700 22.700 20.167 2.533 RESID 31 (I): N 117.900 117.900 118.676 -0.776 RESID 31 (I): C 174.100 174.100 174.910 -0.810 RESID 31 (I): CA 60.800 60.800 60.915 -0.115 RESID 31 (I): CB 40.200 40.200 38.886 1.313 RESID 32 (I): C 174.800 174.800 175.467 -0.667 RESID 32 (I): CA 58.200 58.200 61.311 -3.111 RESID 32 (I): CB 42.400 42.400 38.733 3.667 RESID 33 (G): N 110.800 110.800 115.666 -4.866 RESID 33 (G): C 171.600 171.600 173.374 -1.774 RESID 33 (G): CA 48.800 48.800 45.050 3.751 RESID 34 (L): C 173.500 173.500 175.187 -1.687 RESID 34 (L): CA 53.800 53.800 54.261 -0.461 RESID 34 (L): CB 45.900 45.900 42.904 2.997 RESID 35 (M): N 122.100 122.100 119.776 2.324 RESID 35 (M): C 173.300 173.300 174.214 -0.914 RESID 35 (M): CA 54.400 54.400 54.788 -0.388 RESID 35 (M): CB 37.100 37.100 35.189 1.911 RESID 36 (V): N 124.300 124.300 122.709 1.591 RESID 36 (V): C 175.200 175.200 175.540 -0.340 RESID 36 (V): CA 59.700 59.700 61.953 -2.253 RESID 36 (V): CB 34.900 34.900 30.122 4.778 RESID 37 (G): N 116.500 116.500 112.586 3.914 RESID 37 (G): C 171.000 171.000 174.757 -3.757 RESID 37 (G): CA 44.900 44.900 44.882 0.018 RESID 38 (G): N 104.200 104.200 110.547 -6.347 RESID 38 (G): C 170.400 170.400 173.262 -2.862 RESID 38 (G): CA 44.800 44.800 44.345 0.455 RESID 39 (V): N 114.700 114.700 116.940 -2.240 RESID 39 (V): C 173.200 173.200 175.593 -2.393 RESID 39 (V): CA 61.100 61.100 61.184 -0.084 RESID 39 (V): CB 35.200 35.200 33.512 1.688 N HA C CA CB H RESID 12 (V): ----- ----- -0.077 -0.866 1.195 ----- RESID 13 (H): ----- ----- 0.228 -1.601 3.904 ----- RESID 14 (H): ----- ----- 0.346 -0.009 1.845 ----- RESID 15 (Q): 4.565 ----- -0.727 -0.131 1.863 ----- RESID 16 (K): 4.897 ----- -1.062 -2.063 2.410 ----- RESID 17 (L): ----- ----- -1.635 -0.159 3.099 ----- RESID 18 (V): ----- ----- -2.392 -1.327 2.164 ----- RESID 19 (F): ----- ----- -2.696 -1.415 1.724 ----- RESID 20 (F): ----- ----- -1.394 -1.675 1.753 ----- RESID 21 (A): ----- ----- -0.289 -1.369 2.348 ----- RESID 22 (E): ----- ----- 0.053 -2.626 3.106 ----- RESID 23 (D): 0.837 ----- -2.551 3.329 -3.335 ----- RESID 24 (V): 0.113 ----- -3.236 -2.930 1.260 ----- RESID 25 (G): 8.461 ----- -3.261 0.773 ----- ----- RESID 26 (S): -2.620 ----- 1.137 -1.129 1.731 ----- RESID 27 (N): 3.511 ----- 0.721 -1.262 1.643 ----- RESID 28 (K): 7.571 ----- -2.183 -0.566 2.083 ----- RESID 29 (G): -4.360 ----- -2.867 -1.187 ----- ----- RESID 30 (A): 0.026 ----- -2.047 -1.918 2.533 ----- RESID 31 (I): -0.776 ----- -0.810 -0.115 1.313 ----- RESID 32 (I): ----- ----- -0.667 -3.111 3.667 ----- RESID 33 (G): -4.866 ----- -1.774 3.751 ----- ----- RESID 34 (L): ----- ----- -1.687 -0.461 2.997 ----- RESID 35 (M): 2.324 ----- -0.914 -0.388 1.911 ----- RESID 36 (V): 1.591 ----- -0.340 -2.253 4.778 ----- RESID 37 (G): 3.914 ----- -3.757 0.018 ----- ----- RESID 38 (G): -6.347 ----- -2.862 0.455 ----- ----- RESID 39 (V): -2.240 ----- -2.393 -0.084 1.688 ----- DATA CS_STAT_INFO N RMS: 4.239 ppm Count: 17 Average Difference: -0.977 +/- 4.252 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: 1.878 ppm Count: 29 Average Difference: 1.357 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 29 Average Difference: 0.714 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 2.547 ppm Count: 24 Average Difference: -2.106 +/- 1.463 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 175.000 175.000 175.080 -0.080 RESID 10 (Y): CA 57.300 57.300 57.481 -0.181 RESID 10 (Y): CB 42.100 42.100 39.785 2.315 RESID 12 (V): C 174.600 174.600 174.108 0.492 RESID 12 (V): CA 60.400 60.400 61.591 -1.191 RESID 12 (V): CB 35.300 35.300 34.093 1.208 RESID 13 (H): C 174.200 174.200 173.198 1.002 RESID 13 (H): CA 54.200 54.200 55.353 -1.153 RESID 13 (H): CB 34.800 34.800 31.575 3.225 RESID 14 (H): C 174.200 174.200 174.357 -0.157 RESID 14 (H): CA 55.400 55.400 55.227 0.173 RESID 14 (H): CB 33.100 33.100 32.989 0.111 RESID 15 (Q): N 123.800 123.800 119.926 3.874 RESID 15 (Q): C 173.600 173.600 175.187 -1.587 RESID 15 (Q): CA 55.000 55.000 55.157 -0.157 RESID 15 (Q): CB 33.500 33.500 30.308 3.192 RESID 16 (K): N 126.400 126.400 120.982 5.418 RESID 16 (K): C 174.100 174.100 175.736 -1.636 RESID 16 (K): CA 54.700 54.700 55.812 -1.111 RESID 16 (K): CB 36.000 36.000 33.541 2.459 RESID 17 (L): C 174.600 174.600 176.205 -1.605 RESID 17 (L): CA 54.500 54.500 54.448 0.052 RESID 17 (L): CB 46.400 46.400 42.963 3.437 RESID 18 (V): C 172.800 172.800 174.895 -2.095 RESID 18 (V): CA 60.900 60.900 61.946 -1.046 RESID 18 (V): CB 35.600 35.600 33.419 2.181 RESID 19 (F): C 171.900 171.900 175.077 -3.177 RESID 19 (F): CA 56.500 56.500 57.689 -1.189 RESID 19 (F): CB 42.600 42.600 41.208 1.392 RESID 20 (F): C 172.200 172.200 174.186 -1.986 RESID 20 (F): CA 56.000 56.000 57.194 -1.194 RESID 20 (F): CB 42.900 42.900 40.917 1.983 RESID 21 (A): C 175.000 175.000 176.406 -1.406 RESID 21 (A): CA 50.100 50.100 52.241 -2.141 RESID 21 (A): CB 22.700 22.700 20.194 2.506 RESID 22 (E): C 174.900 174.900 174.972 -0.072 RESID 22 (E): CA 53.900 53.900 57.006 -3.106 RESID 22 (E): CB 34.100 34.100 30.566 3.534 RESID 23 (D): N 126.900 126.900 125.382 1.518 RESID 23 (D): C 174.200 174.200 175.304 -1.104 RESID 23 (D): CA 56.800 56.800 53.713 3.087 RESID 23 (D): CB 39.200 39.200 42.617 -3.417 RESID 24 (V): N 121.200 121.200 122.893 -1.693 RESID 24 (V): C 174.500 174.500 176.848 -2.348 RESID 24 (V): CA 60.300 60.300 62.604 -2.304 RESID 24 (V): CB 32.900 32.900 32.373 0.527 RESID 25 (G): N 118.000 118.000 115.144 2.856 RESID 25 (G): C 171.300 171.300 173.584 -2.284 RESID 25 (G): CA 47.000 47.000 45.408 1.592 RESID 26 (S): N 112.600 112.600 115.949 -3.349 RESID 26 (S): C 174.100 174.100 174.244 -0.144 RESID 26 (S): CA 56.400 56.400 56.770 -0.370 RESID 26 (S): CB 65.700 65.700 65.360 0.340 RESID 27 (N): N 124.000 124.000 120.448 3.552 RESID 27 (N): C 174.300 174.300 174.801 -0.501 RESID 27 (N): CA 53.300 53.300 54.414 -1.114 RESID 27 (N): CB 40.400 40.400 38.833 1.567 RESID 28 (K): N 124.000 124.000 120.840 3.160 RESID 28 (K): C 173.600 173.600 176.742 -3.142 RESID 28 (K): CA 55.500 55.500 55.861 -0.361 RESID 28 (K): CB 35.000 35.000 33.743 1.257 RESID 29 (G): N 107.500 107.500 112.978 -5.478 RESID 29 (G): C 171.400 171.400 174.578 -3.178 RESID 29 (G): CA 44.000 44.000 45.988 -1.988 RESID 30 (A): N 127.800 127.800 123.006 4.794 RESID 30 (A): C 174.800 174.800 176.453 -1.653 RESID 30 (A): CA 49.900 49.900 51.683 -1.783 RESID 30 (A): CB 22.700 22.700 18.615 4.085 RESID 31 (I): N 117.900 117.900 123.117 -5.217 RESID 31 (I): C 174.100 174.100 175.611 -1.511 RESID 31 (I): CA 60.800 60.800 62.351 -1.551 RESID 31 (I): CB 40.200 40.200 37.791 2.409 RESID 32 (I): C 174.800 174.800 175.211 -0.411 RESID 32 (I): CA 58.200 58.200 61.271 -3.071 RESID 32 (I): CB 42.400 42.400 39.303 3.097 RESID 33 (G): N 110.800 110.800 116.188 -5.388 RESID 33 (G): C 171.600 171.600 173.418 -1.818 RESID 33 (G): CA 48.800 48.800 44.689 4.111 RESID 34 (L): C 173.500 173.500 176.107 -2.607 RESID 34 (L): CA 53.800 53.800 54.845 -1.045 RESID 34 (L): CB 45.900 45.900 44.807 1.093 RESID 35 (M): N 122.100 122.100 124.535 -2.435 RESID 35 (M): C 173.300 173.300 175.670 -2.370 RESID 35 (M): CA 54.400 54.400 55.121 -0.721 RESID 35 (M): CB 37.100 37.100 33.303 3.797 RESID 36 (V): N 124.300 124.300 123.541 0.759 RESID 36 (V): C 175.200 175.200 175.491 -0.291 RESID 36 (V): CA 59.700 59.700 61.493 -1.793 RESID 36 (V): CB 34.900 34.900 30.541 4.359 RESID 37 (G): N 116.500 116.500 111.667 4.833 RESID 37 (G): C 171.000 171.000 174.045 -3.045 RESID 37 (G): CA 44.900 44.900 45.238 -0.338 RESID 38 (G): N 104.200 104.200 110.801 -6.601 RESID 38 (G): C 170.400 170.400 173.012 -2.612 RESID 38 (G): CA 44.800 44.800 45.462 -0.662 RESID 39 (V): N 114.700 114.700 121.068 -6.368 RESID 39 (V): C 173.200 173.200 176.061 -2.861 RESID 39 (V): CA 61.100 61.100 61.544 -0.444 RESID 39 (V): CB 35.200 35.200 34.199 1.001 N HA C CA CB H RESID 12 (V): ----- ----- 0.492 -1.191 1.208 ----- RESID 13 (H): ----- ----- 1.002 -1.153 3.225 ----- RESID 14 (H): ----- ----- -0.157 0.173 0.111 ----- RESID 15 (Q): 3.874 ----- -1.587 -0.157 3.192 ----- RESID 16 (K): 5.418 ----- -1.636 -1.111 2.459 ----- RESID 17 (L): ----- ----- -1.605 0.052 3.437 ----- RESID 18 (V): ----- ----- -2.095 -1.046 2.181 ----- RESID 19 (F): ----- ----- -3.177 -1.189 1.392 ----- RESID 20 (F): ----- ----- -1.986 -1.194 1.983 ----- RESID 21 (A): ----- ----- -1.406 -2.141 2.506 ----- RESID 22 (E): ----- ----- -0.072 -3.106 3.534 ----- RESID 23 (D): 1.518 ----- -1.104 3.087 -3.417 ----- RESID 24 (V): -1.693 ----- -2.348 -2.304 0.527 ----- RESID 25 (G): 2.856 ----- -2.284 1.592 ----- ----- RESID 26 (S): -3.349 ----- -0.144 -0.370 0.340 ----- RESID 27 (N): 3.552 ----- -0.501 -1.114 1.567 ----- RESID 28 (K): 3.160 ----- -3.142 -0.361 1.257 ----- RESID 29 (G): -5.478 ----- -3.178 -1.988 ----- ----- RESID 30 (A): 4.794 ----- -1.653 -1.783 4.085 ----- RESID 31 (I): -5.217 ----- -1.511 -1.551 2.409 ----- RESID 32 (I): ----- ----- -0.411 -3.071 3.097 ----- RESID 33 (G): -5.388 ----- -1.818 4.111 ----- ----- RESID 34 (L): ----- ----- -2.607 -1.045 1.093 ----- RESID 35 (M): -2.435 ----- -2.370 -0.721 3.797 ----- RESID 36 (V): 0.759 ----- -0.291 -1.793 4.359 ----- RESID 37 (G): 4.833 ----- -3.045 -0.338 ----- ----- RESID 38 (G): -6.601 ----- -2.612 -0.662 ----- ----- RESID 39 (V): -6.368 ----- -2.861 -0.444 1.001 ----- DATA CS_STAT_INFO N RMS: 4.303 ppm Count: 17 Average Difference: 0.339 +/- 4.421 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: 1.920 ppm Count: 29 Average Difference: 1.524 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 29 Average Difference: 0.724 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 2.570 ppm Count: 24 Average Difference: -1.986 +/- 1.666 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 175.000 175.000 175.923 -0.923 RESID 10 (Y): CA 57.300 57.300 57.296 0.004 RESID 10 (Y): CB 42.100 42.100 40.279 1.821 RESID 12 (V): C 174.600 174.600 175.210 -0.610 RESID 12 (V): CA 60.400 60.400 61.215 -0.814 RESID 12 (V): CB 35.300 35.300 33.924 1.376 RESID 13 (H): C 174.200 174.200 175.228 -1.028 RESID 13 (H): CA 54.200 54.200 55.171 -0.971 RESID 13 (H): CB 34.800 34.800 30.366 4.434 RESID 14 (H): C 174.200 174.200 174.866 -0.666 RESID 14 (H): CA 55.400 55.400 56.650 -1.250 RESID 14 (H): CB 33.100 33.100 30.575 2.525 RESID 15 (Q): N 123.800 123.800 119.637 4.163 RESID 15 (Q): C 173.600 173.600 174.218 -0.618 RESID 15 (Q): CA 55.000 55.000 54.756 0.244 RESID 15 (Q): CB 33.500 33.500 31.087 2.413 RESID 16 (K): N 126.400 126.400 120.935 5.465 RESID 16 (K): C 174.100 174.100 174.999 -0.899 RESID 16 (K): CA 54.700 54.700 56.775 -2.075 RESID 16 (K): CB 36.000 36.000 33.887 2.113 RESID 17 (L): C 174.600 174.600 176.077 -1.477 RESID 17 (L): CA 54.500 54.500 54.654 -0.154 RESID 17 (L): CB 46.400 46.400 43.329 3.071 RESID 18 (V): C 172.800 172.800 174.967 -2.167 RESID 18 (V): CA 60.900 60.900 61.917 -1.017 RESID 18 (V): CB 35.600 35.600 33.545 2.055 RESID 19 (F): C 171.900 171.900 175.072 -3.172 RESID 19 (F): CA 56.500 56.500 57.676 -1.176 RESID 19 (F): CB 42.600 42.600 40.881 1.719 RESID 20 (F): C 172.200 172.200 174.170 -1.970 RESID 20 (F): CA 56.000 56.000 58.074 -2.074 RESID 20 (F): CB 42.900 42.900 41.251 1.649 RESID 21 (A): C 175.000 175.000 175.416 -0.416 RESID 21 (A): CA 50.100 50.100 51.408 -1.308 RESID 21 (A): CB 22.700 22.700 20.440 2.260 RESID 22 (E): C 174.900 174.900 175.430 -0.530 RESID 22 (E): CA 53.900 53.900 56.169 -2.269 RESID 22 (E): CB 34.100 34.100 31.476 2.624 RESID 23 (D): N 126.900 126.900 126.827 0.073 RESID 23 (D): C 174.200 174.200 176.333 -2.133 RESID 23 (D): CA 56.800 56.800 53.394 3.406 RESID 23 (D): CB 39.200 39.200 41.253 -2.053 RESID 24 (V): N 121.200 121.200 125.099 -3.899 RESID 24 (V): C 174.500 174.500 175.786 -1.286 RESID 24 (V): CA 60.300 60.300 63.387 -3.087 RESID 24 (V): CB 32.900 32.900 32.766 0.134 RESID 25 (G): N 118.000 118.000 115.044 2.956 RESID 25 (G): C 171.300 171.300 173.668 -2.368 RESID 25 (G): CA 47.000 47.000 44.994 2.006 RESID 26 (S): N 112.600 112.600 117.135 -4.535 RESID 26 (S): C 174.100 174.100 173.741 0.359 RESID 26 (S): CA 56.400 56.400 57.381 -0.981 RESID 26 (S): CB 65.700 65.700 65.803 -0.103 RESID 27 (N): N 124.000 124.000 120.004 3.996 RESID 27 (N): C 174.300 174.300 173.812 0.488 RESID 27 (N): CA 53.300 53.300 54.601 -1.301 RESID 27 (N): CB 40.400 40.400 38.816 1.584 RESID 28 (K): N 124.000 124.000 119.824 4.176 RESID 28 (K): C 173.600 173.600 175.321 -1.721 RESID 28 (K): CA 55.500 55.500 56.272 -0.772 RESID 28 (K): CB 35.000 35.000 33.187 1.813 RESID 29 (G): N 107.500 107.500 111.658 -4.158 RESID 29 (G): C 171.400 171.400 173.705 -2.305 RESID 29 (G): CA 44.000 44.000 44.997 -0.997 RESID 30 (A): N 127.800 127.800 125.306 2.494 RESID 30 (A): C 174.800 174.800 176.672 -1.872 RESID 30 (A): CA 49.900 49.900 51.380 -1.480 RESID 30 (A): CB 22.700 22.700 20.189 2.511 RESID 31 (I): N 117.900 117.900 120.697 -2.797 RESID 31 (I): C 174.100 174.100 175.043 -0.943 RESID 31 (I): CA 60.800 60.800 60.945 -0.145 RESID 31 (I): CB 40.200 40.200 39.005 1.195 RESID 32 (I): C 174.800 174.800 175.685 -0.885 RESID 32 (I): CA 58.200 58.200 60.895 -2.695 RESID 32 (I): CB 42.400 42.400 38.759 3.641 RESID 33 (G): N 110.800 110.800 115.976 -5.176 RESID 33 (G): C 171.600 171.600 173.308 -1.708 RESID 33 (G): CA 48.800 48.800 44.791 4.009 RESID 34 (L): C 173.500 173.500 175.968 -2.468 RESID 34 (L): CA 53.800 53.800 55.164 -1.364 RESID 34 (L): CB 45.900 45.900 45.103 0.797 RESID 35 (M): N 122.100 122.100 124.046 -1.946 RESID 35 (M): C 173.300 173.300 175.710 -2.410 RESID 35 (M): CA 54.400 54.400 55.208 -0.808 RESID 35 (M): CB 37.100 37.100 33.198 3.902 RESID 36 (V): N 124.300 124.300 126.116 -1.816 RESID 36 (V): C 175.200 175.200 175.510 -0.310 RESID 36 (V): CA 59.700 59.700 61.812 -2.112 RESID 36 (V): CB 34.900 34.900 30.544 4.356 RESID 37 (G): N 116.500 116.500 111.677 4.823 RESID 37 (G): C 171.000 171.000 173.978 -2.978 RESID 37 (G): CA 44.900 44.900 45.348 -0.448 RESID 38 (G): N 104.200 104.200 110.448 -6.248 RESID 38 (G): C 170.400 170.400 172.672 -2.272 RESID 38 (G): CA 44.800 44.800 45.274 -0.474 RESID 39 (V): N 114.700 114.700 118.681 -3.981 RESID 39 (V): C 173.200 173.200 175.288 -2.088 RESID 39 (V): CA 61.100 61.100 60.916 0.184 RESID 39 (V): CB 35.200 35.200 34.359 0.841 N HA C CA CB H RESID 12 (V): ----- ----- -0.610 -0.814 1.376 ----- RESID 13 (H): ----- ----- -1.028 -0.971 4.434 ----- RESID 14 (H): ----- ----- -0.666 -1.250 2.525 ----- RESID 15 (Q): 4.163 ----- -0.618 0.244 2.413 ----- RESID 16 (K): 5.465 ----- -0.899 -2.075 2.113 ----- RESID 17 (L): ----- ----- -1.477 -0.154 3.071 ----- RESID 18 (V): ----- ----- -2.167 -1.017 2.055 ----- RESID 19 (F): ----- ----- -3.172 -1.176 1.719 ----- RESID 20 (F): ----- ----- -1.970 -2.074 1.649 ----- RESID 21 (A): ----- ----- -0.416 -1.308 2.260 ----- RESID 22 (E): ----- ----- -0.530 -2.269 2.624 ----- RESID 23 (D): 0.073 ----- -2.133 3.406 -2.053 ----- RESID 24 (V): -3.899 ----- -1.286 -3.087 0.134 ----- RESID 25 (G): 2.956 ----- -2.368 2.006 ----- ----- RESID 26 (S): -4.535 ----- 0.359 -0.981 -0.103 ----- RESID 27 (N): 3.996 ----- 0.488 -1.301 1.584 ----- RESID 28 (K): 4.176 ----- -1.721 -0.772 1.813 ----- RESID 29 (G): -4.158 ----- -2.305 -0.997 ----- ----- RESID 30 (A): 2.494 ----- -1.872 -1.480 2.511 ----- RESID 31 (I): -2.797 ----- -0.943 -0.145 1.195 ----- RESID 32 (I): ----- ----- -0.885 -2.695 3.641 ----- RESID 33 (G): -5.176 ----- -1.708 4.009 ----- ----- RESID 34 (L): ----- ----- -2.468 -1.364 0.797 ----- RESID 35 (M): -1.946 ----- -2.410 -0.808 3.902 ----- RESID 36 (V): -1.816 ----- -0.310 -2.112 4.356 ----- RESID 37 (G): 4.823 ----- -2.978 -0.448 ----- ----- RESID 38 (G): -6.248 ----- -2.272 -0.474 ----- ----- RESID 39 (V): -3.981 ----- -2.088 0.184 0.841 ----- DATA CS_STAT_INFO N RMS: 3.974 ppm Count: 17 Average Difference: 0.377 +/- 4.078 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: 1.703 ppm Count: 29 Average Difference: 1.427 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.697 ppm Count: 29 Average Difference: 0.687 +/- 1.579 ppm DATA CS_STAT_INFO CB RMS: 2.410 ppm Count: 24 Average Difference: -1.945 +/- 1.454 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 175.000 175.000 175.095 -0.095 RESID 10 (Y): CA 57.300 57.300 57.330 -0.029 RESID 10 (Y): CB 42.100 42.100 39.398 2.702 RESID 12 (V): C 174.600 174.600 174.976 -0.376 RESID 12 (V): CA 60.400 60.400 61.761 -1.361 RESID 12 (V): CB 35.300 35.300 33.519 1.781 RESID 13 (H): C 174.200 174.200 174.431 -0.231 RESID 13 (H): CA 54.200 54.200 55.829 -1.629 RESID 13 (H): CB 34.800 34.800 29.968 4.832 RESID 14 (H): C 174.200 174.200 174.158 0.042 RESID 14 (H): CA 55.400 55.400 55.523 -0.123 RESID 14 (H): CB 33.100 33.100 31.416 1.684 RESID 15 (Q): N 123.800 123.800 120.578 3.222 RESID 15 (Q): C 173.600 173.600 173.522 0.078 RESID 15 (Q): CA 55.000 55.000 54.491 0.509 RESID 15 (Q): CB 33.500 33.500 32.568 0.932 RESID 16 (K): N 126.400 126.400 120.558 5.842 RESID 16 (K): C 174.100 174.100 174.763 -0.663 RESID 16 (K): CA 54.700 54.700 56.044 -1.344 RESID 16 (K): CB 36.000 36.000 33.883 2.117 RESID 17 (L): C 174.600 174.600 175.896 -1.296 RESID 17 (L): CA 54.500 54.500 54.542 -0.042 RESID 17 (L): CB 46.400 46.400 43.102 3.298 RESID 18 (V): C 172.800 172.800 174.991 -2.191 RESID 18 (V): CA 60.900 60.900 61.888 -0.988 RESID 18 (V): CB 35.600 35.600 33.526 2.075 RESID 19 (F): C 171.900 171.900 175.247 -3.347 RESID 19 (F): CA 56.500 56.500 57.565 -1.065 RESID 19 (F): CB 42.600 42.600 41.040 1.560 RESID 20 (F): C 172.200 172.200 174.208 -2.008 RESID 20 (F): CA 56.000 56.000 57.357 -1.357 RESID 20 (F): CB 42.900 42.900 40.447 2.454 RESID 21 (A): C 175.000 175.000 176.586 -1.586 RESID 21 (A): CA 50.100 50.100 51.994 -1.894 RESID 21 (A): CB 22.700 22.700 19.845 2.855 RESID 22 (E): C 174.900 174.900 174.998 -0.098 RESID 22 (E): CA 53.900 53.900 56.268 -2.368 RESID 22 (E): CB 34.100 34.100 32.166 1.934 RESID 23 (D): N 126.900 126.900 121.591 5.309 RESID 23 (D): C 174.200 174.200 174.649 -0.449 RESID 23 (D): CA 56.800 56.800 53.581 3.219 RESID 23 (D): CB 39.200 39.200 41.672 -2.472 RESID 24 (V): N 121.200 121.200 122.792 -1.592 RESID 24 (V): C 174.500 174.500 176.561 -2.061 RESID 24 (V): CA 60.300 60.300 62.352 -2.052 RESID 24 (V): CB 32.900 32.900 32.004 0.896 RESID 25 (G): N 118.000 118.000 116.988 1.012 RESID 25 (G): C 171.300 171.300 173.861 -2.561 RESID 25 (G): CA 47.000 47.000 45.881 1.119 RESID 26 (S): N 112.600 112.600 118.901 -6.301 RESID 26 (S): C 174.100 174.100 173.830 0.270 RESID 26 (S): CA 56.400 56.400 56.825 -0.425 RESID 26 (S): CB 65.700 65.700 65.339 0.361 RESID 27 (N): N 124.000 124.000 119.458 4.542 RESID 27 (N): C 174.300 174.300 174.367 -0.067 RESID 27 (N): CA 53.300 53.300 54.148 -0.848 RESID 27 (N): CB 40.400 40.400 38.703 1.698 RESID 28 (K): N 124.000 124.000 117.408 6.592 RESID 28 (K): C 173.600 173.600 175.835 -2.235 RESID 28 (K): CA 55.500 55.500 55.963 -0.463 RESID 28 (K): CB 35.000 35.000 33.128 1.872 RESID 29 (G): N 107.500 107.500 111.699 -4.199 RESID 29 (G): C 171.400 171.400 174.079 -2.679 RESID 29 (G): CA 44.000 44.000 45.190 -1.190 RESID 30 (A): N 127.800 127.800 124.996 2.804 RESID 30 (A): C 174.800 174.800 176.731 -1.931 RESID 30 (A): CA 49.900 49.900 51.322 -1.423 RESID 30 (A): CB 22.700 22.700 20.431 2.269 RESID 31 (I): N 117.900 117.900 120.257 -2.357 RESID 31 (I): C 174.100 174.100 175.248 -1.148 RESID 31 (I): CA 60.800 60.800 60.719 0.080 RESID 31 (I): CB 40.200 40.200 39.181 1.019 RESID 32 (I): C 174.800 174.800 176.298 -1.498 RESID 32 (I): CA 58.200 58.200 61.078 -2.878 RESID 32 (I): CB 42.400 42.400 38.609 3.791 RESID 33 (G): N 110.800 110.800 116.555 -5.755 RESID 33 (G): C 171.600 171.600 173.413 -1.813 RESID 33 (G): CA 48.800 48.800 44.862 3.938 RESID 34 (L): C 173.500 173.500 175.951 -2.451 RESID 34 (L): CA 53.800 53.800 54.987 -1.187 RESID 34 (L): CB 45.900 45.900 44.783 1.117 RESID 35 (M): N 122.100 122.100 122.971 -0.871 RESID 35 (M): C 173.300 173.300 176.029 -2.729 RESID 35 (M): CA 54.400 54.400 54.964 -0.564 RESID 35 (M): CB 37.100 37.100 33.148 3.953 RESID 36 (V): N 124.300 124.300 124.808 -0.508 RESID 36 (V): C 175.200 175.200 176.172 -0.972 RESID 36 (V): CA 59.700 59.700 62.388 -2.688 RESID 36 (V): CB 34.900 34.900 30.125 4.775 RESID 37 (G): N 116.500 116.500 113.454 3.046 RESID 37 (G): C 171.000 171.000 174.745 -3.745 RESID 37 (G): CA 44.900 44.900 45.071 -0.171 RESID 38 (G): N 104.200 104.200 107.074 -2.874 RESID 38 (G): C 170.400 170.400 172.924 -2.524 RESID 38 (G): CA 44.800 44.800 45.218 -0.418 RESID 39 (V): N 114.700 114.700 118.267 -3.567 RESID 39 (V): C 173.200 173.200 175.987 -2.787 RESID 39 (V): CA 61.100 61.100 61.081 0.019 RESID 39 (V): CB 35.200 35.200 33.710 1.490 N HA C CA CB H RESID 12 (V): ----- ----- -0.376 -1.361 1.781 ----- RESID 13 (H): ----- ----- -0.231 -1.629 4.832 ----- RESID 14 (H): ----- ----- 0.042 -0.123 1.684 ----- RESID 15 (Q): 3.222 ----- 0.078 0.509 0.932 ----- RESID 16 (K): 5.842 ----- -0.663 -1.344 2.117 ----- RESID 17 (L): ----- ----- -1.296 -0.042 3.298 ----- RESID 18 (V): ----- ----- -2.191 -0.988 2.075 ----- RESID 19 (F): ----- ----- -3.347 -1.065 1.560 ----- RESID 20 (F): ----- ----- -2.008 -1.357 2.454 ----- RESID 21 (A): ----- ----- -1.586 -1.894 2.855 ----- RESID 22 (E): ----- ----- -0.098 -2.368 1.934 ----- RESID 23 (D): 5.309 ----- -0.449 3.219 -2.472 ----- RESID 24 (V): -1.592 ----- -2.061 -2.052 0.896 ----- RESID 25 (G): 1.012 ----- -2.561 1.119 ----- ----- RESID 26 (S): -6.301 ----- 0.270 -0.425 0.361 ----- RESID 27 (N): 4.542 ----- -0.067 -0.848 1.698 ----- RESID 28 (K): 6.592 ----- -2.235 -0.463 1.872 ----- RESID 29 (G): -4.199 ----- -2.679 -1.190 ----- ----- RESID 30 (A): 2.804 ----- -1.931 -1.423 2.269 ----- RESID 31 (I): -2.357 ----- -1.148 0.080 1.019 ----- RESID 32 (I): ----- ----- -1.498 -2.878 3.791 ----- RESID 33 (G): -5.755 ----- -1.813 3.938 ----- ----- RESID 34 (L): ----- ----- -2.451 -1.187 1.117 ----- RESID 35 (M): -0.871 ----- -2.729 -0.564 3.953 ----- RESID 36 (V): -0.508 ----- -0.972 -2.688 4.775 ----- RESID 37 (G): 3.046 ----- -3.745 -0.171 ----- ----- RESID 38 (G): -2.874 ----- -2.524 -0.418 ----- ----- RESID 39 (V): -3.567 ----- -2.787 0.019 1.490 ----- DATA CS_STAT_INFO N RMS: 4.026 ppm Count: 17 Average Difference: -0.256 +/- 4.141 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: 1.869 ppm Count: 29 Average Difference: 1.488 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.587 ppm Count: 29 Average Difference: 0.608 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 2.528 ppm Count: 24 Average Difference: -2.041 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm