For BMRB entry 17914: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 14 (G): N 108.800 108.800 109.930 -1.130 RESID 14 (G): C 174.100 174.100 176.090 -1.990 RESID 14 (G): CA 44.790 44.790 47.859 -3.069 RESID 15 (T): N 110.500 110.500 117.021 -6.521 RESID 15 (T): C 176.200 176.200 176.011 0.189 RESID 15 (T): CA 60.370 60.370 67.002 -6.632 RESID 16 (T): N 110.400 110.400 118.472 -8.072 RESID 16 (T): CA 62.400 62.400 66.262 -3.862 RESID 17 (L): N 120.600 120.600 122.037 -1.437 RESID 17 (L): C 173.400 173.400 178.502 -5.102 RESID 17 (L): CA 55.360 55.360 57.493 -2.133 RESID 18 (V): N 115.800 115.800 119.086 -3.286 RESID 18 (V): CA 63.000 63.000 66.673 -3.673 RESID 19 (A): N 124.100 124.100 122.189 1.911 RESID 19 (A): C 172.500 172.500 179.093 -6.593 RESID 19 (A): CA 52.910 52.910 54.829 -1.919 RESID 21 (S): N 113.000 113.000 114.428 -1.428 RESID 21 (S): C 176.900 176.900 176.934 -0.034 RESID 21 (S): CA 58.730 58.730 60.877 -2.147 RESID 22 (S): N 114.700 114.700 118.536 -3.836 RESID 22 (S): C 175.900 175.900 176.387 -0.487 RESID 22 (S): CA 56.040 56.040 61.111 -5.071 RESID 23 (F): N 117.400 117.400 121.171 -3.771 RESID 23 (F): C 174.000 174.000 176.804 -2.804 RESID 23 (F): CA 55.850 55.850 59.849 -3.999 RESID 24 (T): N 115.600 115.600 116.730 -1.130 RESID 24 (T): C 175.800 175.800 173.871 1.929 RESID 24 (T): CA 64.650 64.650 68.855 -4.205 RESID 26 (V): N 113.300 113.300 117.682 -4.382 RESID 26 (V): C 173.900 173.900 178.445 -4.545 RESID 26 (V): CA 63.190 63.190 65.614 -2.424 RESID 27 (L): N 118.900 118.900 122.214 -3.314 RESID 27 (L): C 174.400 174.400 178.557 -4.157 RESID 27 (L): CA 55.680 55.680 57.964 -2.284 RESID 28 (V): N 114.200 114.200 119.640 -5.440 RESID 28 (V): C 177.100 177.100 178.072 -0.972 RESID 28 (V): CA 64.900 64.900 66.984 -2.084 RESID 29 (I): N 118.400 118.400 119.594 -1.194 RESID 29 (I): C 173.900 173.900 177.245 -3.345 RESID 29 (I): CA 63.300 63.300 64.278 -0.978 RESID 30 (L): N 118.800 118.800 121.375 -2.575 RESID 30 (L): C 173.700 173.700 178.948 -5.248 RESID 30 (L): CA 56.750 56.750 58.094 -1.344 RESID 31 (L): N 118.600 118.600 118.132 0.468 RESID 31 (L): C 173.500 173.500 179.254 -5.754 RESID 31 (L): CA 54.580 54.580 57.834 -3.253 RESID 32 (G): N 108.100 108.100 107.555 0.545 RESID 32 (G): C 173.800 173.800 176.301 -2.501 RESID 32 (G): CA 45.260 45.260 47.389 -2.129 RESID 33 (V): N 121.100 121.100 122.616 -1.516 RESID 33 (V): C 175.400 175.400 177.972 -2.572 RESID 33 (V): CA 65.000 65.000 66.238 -1.238 RESID 34 (V): N 121.900 121.900 119.040 2.860 RESID 34 (V): C 174.600 174.600 178.295 -3.695 RESID 34 (V): CA 65.330 65.330 65.743 -0.413 RESID 35 (G): N 108.000 108.000 107.969 0.031 RESID 35 (G): C 173.800 173.800 176.662 -2.862 RESID 35 (G): CA 45.260 45.260 47.150 -1.889 RESID 36 (L): N 120.300 120.300 122.011 -1.711 RESID 36 (L): C 176.000 176.000 179.314 -3.314 RESID 36 (L): CA 56.000 56.000 57.541 -1.540 RESID 37 (S): N 117.300 117.300 114.506 2.794 RESID 37 (S): C 177.300 177.300 176.496 0.804 RESID 37 (S): CA 59.640 59.640 61.176 -1.536 RESID 38 (A): N 125.400 125.400 125.736 -0.336 RESID 38 (A): C 173.000 173.000 179.467 -6.467 RESID 38 (A): CA 53.130 53.130 54.956 -1.826 RESID 39 (L): N 117.400 117.400 115.416 1.984 RESID 39 (L): C 178.100 178.100 178.055 0.045 RESID 39 (L): CA 55.300 55.300 56.780 -1.480 RESID 40 (T): N 103.800 103.800 111.451 -7.651 RESID 40 (T): C 173.100 173.100 174.899 -1.799 RESID 40 (T): CA 59.700 59.700 62.631 -2.931 RESID 41 (G): N 109.800 109.800 110.144 -0.344 RESID 41 (G): C 172.600 172.600 173.308 -0.708 RESID 41 (G): CA 45.460 45.460 44.512 0.948 RESID 42 (Y): N 118.700 118.700 122.062 -3.362 RESID 42 (Y): C 172.800 172.800 177.322 -4.522 RESID 42 (Y): CA 56.600 56.600 58.698 -2.098 RESID 43 (L): N 120.900 120.900 124.825 -3.925 RESID 43 (L): C 173.600 173.600 177.721 -4.121 RESID 43 (L): CA 55.750 55.750 57.792 -2.042 RESID 44 (D): N 116.400 116.400 117.907 -1.507 RESID 44 (D): C 181.400 181.400 178.453 2.947 RESID 44 (D): CA 54.400 54.400 56.007 -1.607 RESID 45 (Y): N 116.900 116.900 119.960 -3.060 RESID 45 (Y): C 174.100 174.100 175.926 -1.826 RESID 45 (Y): CA 55.800 55.800 59.448 -3.648 RESID 46 (V): N 114.700 114.700 118.755 -4.055 RESID 46 (V): C 175.800 175.800 175.414 0.386 RESID 46 (V): CA 60.390 60.390 62.230 -1.840 RESID 47 (L): N 120.200 120.200 120.461 -0.261 RESID 47 (L): C 175.800 175.800 177.397 -1.597 RESID 47 (L): CA 56.350 56.350 57.453 -1.103 RESID 48 (L): N 116.300 116.300 120.171 -3.871 RESID 48 (L): C 176.700 176.700 176.532 0.168 RESID 48 (L): CA 57.160 57.160 58.777 -1.617 RESID 50 (A): N 116.400 116.400 121.387 -4.987 RESID 50 (A): C 181.300 181.300 179.769 1.531 RESID 50 (A): CA 54.670 54.670 54.567 0.103 RESID 51 (L): N 117.300 117.300 119.673 -2.373 RESID 51 (L): C 175.500 175.500 178.006 -2.506 RESID 51 (L): CA 55.870 55.870 56.610 -0.740 RESID 52 (A): N 120.300 120.300 120.925 -0.625 RESID 52 (A): C 174.300 174.300 179.460 -5.160 RESID 52 (A): CA 53.860 53.860 54.939 -1.079 RESID 53 (I): N 117.500 117.500 115.370 2.130 RESID 53 (I): C 175.000 175.000 177.093 -2.093 RESID 53 (I): CA 64.650 64.650 64.227 0.423 RESID 54 (F): N 119.100 119.100 121.314 -2.214 RESID 54 (F): C 178.700 178.700 177.212 1.488 RESID 54 (F): CA 59.800 59.800 62.072 -2.272 RESID 55 (I): N 120.900 120.900 118.592 2.308 RESID 55 (I): C 173.300 173.300 178.483 -5.183 RESID 55 (I): CA 63.460 63.460 62.780 0.680 RESID 56 (G): N 109.200 109.200 108.075 1.125 RESID 56 (G): C 172.700 172.700 176.512 -3.812 RESID 56 (G): CA 45.900 45.900 47.151 -1.251 RESID 57 (L): N 120.100 120.100 121.224 -1.124 RESID 57 (L): C 176.000 176.000 178.751 -2.751 RESID 57 (L): CA 56.220 56.220 57.118 -0.898 RESID 58 (T): N 116.700 116.700 116.254 0.446 RESID 58 (T): C 175.000 175.000 177.251 -2.251 RESID 58 (T): CA 64.610 64.610 66.393 -1.783 RESID 59 (I): N 120.500 120.500 121.618 -1.118 RESID 59 (I): C 175.300 175.300 177.341 -2.041 RESID 59 (I): CA 65.200 65.200 64.572 0.628 RESID 60 (Y): N 120.100 120.100 120.514 -0.414 RESID 60 (Y): C 175.200 175.200 176.769 -1.569 RESID 60 (Y): CA 59.300 59.300 60.842 -1.542 RESID 61 (A): N 122.500 122.500 122.117 0.383 RESID 61 (A): C 177.500 177.500 179.781 -2.281 RESID 61 (A): CA 53.220 53.220 55.264 -2.044 RESID 62 (I): N 118.500 118.500 117.555 0.945 RESID 62 (I): C 173.500 173.500 177.739 -4.239 RESID 62 (I): CA 64.110 64.110 62.496 1.614 RESID 63 (Q): N 119.700 119.700 120.596 -0.896 RESID 63 (Q): C 176.100 176.100 177.789 -1.689 RESID 63 (Q): CA 56.500 56.500 59.452 -2.951 RESID 64 (R): N 118.900 118.900 119.240 -0.340 RESID 64 (R): C 176.200 176.200 178.746 -2.546 RESID 64 (R): CA 56.840 56.840 59.207 -2.367 RESID 65 (K): N 120.200 120.200 118.376 1.824 RESID 65 (K): C 176.100 176.100 178.641 -2.541 RESID 65 (K): CA 56.100 56.100 58.708 -2.608 RESID 66 (R): N 118.500 118.500 119.896 -1.396 RESID 66 (R): C 173.600 173.600 178.344 -4.744 RESID 66 (R): CA 57.500 57.500 58.225 -0.725 RESID 67 (Q): N 117.900 117.900 118.597 -0.697 RESID 67 (Q): C 177.500 177.500 176.137 1.363 RESID 67 (Q): CA 55.600 55.600 57.260 -1.660 RESID 68 (A): C 51.630 51.630 177.011 -125.381 RESID 68 (A): CA 123.900 123.900 52.613 71.287 RESID 69 (D): N 105.000 105.000 117.525 -12.525 RESID 69 (D): C 53.960 53.960 176.795 -122.835 RESID 69 (D): CA 118.900 118.900 56.771 62.129 RESID 70 (A): N 125.500 125.500 121.030 4.470 RESID 70 (A): C 175.600 175.600 179.048 -3.448 RESID 70 (A): CA 50.600 50.600 53.057 -2.458 RESID 71 (S): N 113.800 113.800 118.616 -4.816 RESID 71 (S): C 175.900 175.900 175.058 0.842 RESID 71 (S): CA 56.170 56.170 59.977 -3.807 N HA C CA CB H RESID 15 (T): -6.521 ----- 0.189 -6.632 ----- ----- RESID 16 (T): -8.072 ----- ----- -3.862 ----- ----- RESID 17 (L): -1.437 ----- -5.102 -2.133 ----- ----- RESID 18 (V): -3.286 ----- ----- -3.673 ----- ----- RESID 19 (A): 1.911 ----- -6.593 -1.919 ----- ----- RESID 21 (S): -1.428 ----- -0.034 -2.147 ----- ----- RESID 22 (S): -3.836 ----- -0.487 -5.071 ----- ----- RESID 23 (F): -3.771 ----- -2.804 -3.999 ----- ----- RESID 24 (T): -1.130 ----- 1.929 -4.205 ----- ----- RESID 26 (V): -4.382 ----- -4.545 -2.424 ----- ----- RESID 27 (L): -3.314 ----- -4.157 -2.284 ----- ----- RESID 28 (V): -5.440 ----- -0.972 -2.084 ----- ----- RESID 29 (I): -1.194 ----- -3.345 -0.978 ----- ----- RESID 30 (L): -2.575 ----- -5.248 -1.344 ----- ----- RESID 31 (L): 0.468 ----- -5.754 -3.253 ----- ----- RESID 32 (G): 0.545 ----- -2.501 -2.129 ----- ----- RESID 33 (V): -1.516 ----- -2.572 -1.238 ----- ----- RESID 34 (V): 2.860 ----- -3.695 -0.413 ----- ----- RESID 35 (G): 0.031 ----- -2.862 -1.889 ----- ----- RESID 36 (L): -1.711 ----- -3.314 -1.540 ----- ----- RESID 37 (S): 2.794 ----- 0.804 -1.536 ----- ----- RESID 38 (A): -0.336 ----- -6.467 -1.826 ----- ----- RESID 39 (L): 1.984 ----- 0.045 -1.480 ----- ----- RESID 40 (T): -7.651 ----- -1.799 -2.931 ----- ----- RESID 41 (G): -0.344 ----- -0.708 0.948 ----- ----- RESID 42 (Y): -3.362 ----- -4.522 -2.098 ----- ----- RESID 43 (L): -3.925 ----- -4.121 -2.042 ----- ----- RESID 44 (D): -1.507 ----- 2.947 -1.607 ----- ----- RESID 45 (Y): -3.060 ----- -1.826 -3.648 ----- ----- RESID 46 (V): -4.055 ----- 0.386 -1.840 ----- ----- RESID 47 (L): -0.261 ----- -1.597 -1.103 ----- ----- RESID 48 (L): -3.871 ----- 0.168 -1.617 ----- ----- RESID 50 (A): -4.987 ----- 1.531 0.103 ----- ----- RESID 51 (L): -2.373 ----- -2.506 -0.740 ----- ----- RESID 52 (A): -0.625 ----- -5.160 -1.079 ----- ----- RESID 53 (I): 2.130 ----- -2.093 0.423 ----- ----- RESID 54 (F): -2.214 ----- 1.488 -2.272 ----- ----- RESID 55 (I): 2.308 ----- -5.183 0.680 ----- ----- RESID 56 (G): 1.125 ----- -3.812 -1.251 ----- ----- RESID 57 (L): -1.124 ----- -2.751 -0.898 ----- ----- RESID 58 (T): 0.446 ----- -2.251 -1.783 ----- ----- RESID 59 (I): -1.118 ----- -2.041 0.628 ----- ----- RESID 60 (Y): -0.414 ----- -1.569 -1.542 ----- ----- RESID 61 (A): 0.383 ----- -2.281 -2.044 ----- ----- RESID 62 (I): 0.945 ----- -4.239 1.614 ----- ----- RESID 63 (Q): -0.896 ----- -1.689 -2.951 ----- ----- RESID 64 (R): -0.340 ----- -2.546 -2.367 ----- ----- RESID 65 (K): 1.824 ----- -2.541 -2.608 ----- ----- RESID 66 (R): -1.396 ----- -4.744 -0.725 ----- ----- RESID 67 (Q): -0.697 ----- 1.363 -1.660 ----- ----- RESID 68 (A): ----- ----- -125.381 71.287 ----- ----- RESID 69 (D): -12.525 ----- -122.835 62.129 ----- ----- RESID 70 (A): 4.470 ----- -3.448 -2.458 ----- ----- RESID 71 (S): -4.816 ----- 0.842 -3.807 ----- ----- DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 54 Average Difference: 1.637 +/- 3.049 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: 24.312 ppm Count: 53 Average Difference: 6.838 +/- 23.554 ppm DATA CS_STAT_INFO CA RMS: 12.971 ppm Count: 55 Average Difference: -0.575 +/- 13.078 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 108.833 -0.033 RESID 14 (G): C 174.100 174.100 175.197 -1.097 RESID 14 (G): CA 44.790 44.790 47.874 -3.084 RESID 15 (T): N 110.500 110.500 113.922 -3.422 RESID 15 (T): C 176.200 176.200 176.296 -0.096 RESID 15 (T): CA 60.370 60.370 66.216 -5.846 RESID 16 (T): N 110.400 110.400 115.985 -5.585 RESID 16 (T): CA 62.400 62.400 65.394 -2.994 RESID 17 (L): N 120.600 120.600 121.446 -0.846 RESID 17 (L): C 173.400 173.400 178.868 -5.468 RESID 17 (L): CA 55.360 55.360 57.783 -2.423 RESID 18 (V): N 115.800 115.800 119.903 -4.103 RESID 18 (V): CA 63.000 63.000 67.056 -4.056 RESID 19 (A): N 124.100 124.100 121.786 2.314 RESID 19 (A): C 172.500 172.500 179.529 -7.029 RESID 19 (A): CA 52.910 52.910 54.536 -1.626 RESID 21 (S): N 113.000 113.000 114.605 -1.605 RESID 21 (S): C 176.900 176.900 176.822 0.078 RESID 21 (S): CA 58.730 58.730 61.493 -2.763 RESID 22 (S): N 114.700 114.700 118.730 -4.030 RESID 22 (S): C 175.900 175.900 175.876 0.024 RESID 22 (S): CA 56.040 56.040 61.744 -5.704 RESID 23 (F): N 117.400 117.400 119.545 -2.145 RESID 23 (F): C 174.000 174.000 176.648 -2.648 RESID 23 (F): CA 55.850 55.850 59.867 -4.017 RESID 24 (T): N 115.600 115.600 114.562 1.038 RESID 24 (T): C 175.800 175.800 174.269 1.531 RESID 24 (T): CA 64.650 64.650 67.635 -2.985 RESID 26 (V): N 113.300 113.300 114.996 -1.696 RESID 26 (V): C 173.900 173.900 177.943 -4.043 RESID 26 (V): CA 63.190 63.190 65.311 -2.121 RESID 27 (L): N 118.900 118.900 122.106 -3.206 RESID 27 (L): C 174.400 174.400 179.291 -4.891 RESID 27 (L): CA 55.680 55.680 57.888 -2.208 RESID 28 (V): N 114.200 114.200 120.172 -5.972 RESID 28 (V): C 177.100 177.100 178.341 -1.241 RESID 28 (V): CA 64.900 64.900 67.136 -2.236 RESID 29 (I): N 118.400 118.400 119.073 -0.673 RESID 29 (I): C 173.900 173.900 177.846 -3.946 RESID 29 (I): CA 63.300 63.300 65.032 -1.732 RESID 30 (L): N 118.800 118.800 120.961 -2.161 RESID 30 (L): C 173.700 173.700 178.562 -4.862 RESID 30 (L): CA 56.750 56.750 58.139 -1.389 RESID 31 (L): N 118.600 118.600 117.431 1.169 RESID 31 (L): C 173.500 173.500 179.124 -5.624 RESID 31 (L): CA 54.580 54.580 57.515 -2.935 RESID 32 (G): N 108.100 108.100 107.735 0.365 RESID 32 (G): C 173.800 173.800 176.124 -2.324 RESID 32 (G): CA 45.260 45.260 47.299 -2.039 RESID 33 (V): N 121.100 121.100 121.616 -0.516 RESID 33 (V): C 175.400 175.400 177.847 -2.447 RESID 33 (V): CA 65.000 65.000 65.030 -0.030 RESID 34 (V): N 121.900 121.900 118.255 3.645 RESID 34 (V): C 174.600 174.600 177.708 -3.108 RESID 34 (V): CA 65.330 65.330 65.884 -0.554 RESID 35 (G): N 108.000 108.000 107.908 0.092 RESID 35 (G): C 173.800 173.800 176.525 -2.725 RESID 35 (G): CA 45.260 45.260 47.044 -1.784 RESID 36 (L): N 120.300 120.300 121.905 -1.605 RESID 36 (L): C 176.000 176.000 178.685 -2.685 RESID 36 (L): CA 56.000 56.000 57.355 -1.355 RESID 37 (S): N 117.300 117.300 114.313 2.987 RESID 37 (S): C 177.300 177.300 176.464 0.836 RESID 37 (S): CA 59.640 59.640 61.074 -1.434 RESID 38 (A): N 125.400 125.400 125.215 0.185 RESID 38 (A): C 173.000 173.000 179.468 -6.468 RESID 38 (A): CA 53.130 53.130 54.900 -1.770 RESID 39 (L): N 117.400 117.400 117.191 0.209 RESID 39 (L): C 178.100 178.100 177.593 0.507 RESID 39 (L): CA 55.300 55.300 56.856 -1.556 RESID 40 (T): N 103.800 103.800 112.918 -9.118 RESID 40 (T): C 173.100 173.100 174.964 -1.864 RESID 40 (T): CA 59.700 59.700 62.703 -3.003 RESID 41 (G): N 109.800 109.800 110.108 -0.308 RESID 41 (G): C 172.600 172.600 173.258 -0.658 RESID 41 (G): CA 45.460 45.460 44.504 0.956 RESID 42 (Y): N 118.700 118.700 122.142 -3.442 RESID 42 (Y): C 172.800 172.800 177.336 -4.536 RESID 42 (Y): CA 56.600 56.600 58.758 -2.158 RESID 43 (L): N 120.900 120.900 124.330 -3.430 RESID 43 (L): C 173.600 173.600 177.063 -3.463 RESID 43 (L): CA 55.750 55.750 57.843 -2.093 RESID 44 (D): N 116.400 116.400 116.551 -0.151 RESID 44 (D): C 181.400 181.400 178.095 3.305 RESID 44 (D): CA 54.400 54.400 56.234 -1.834 RESID 45 (Y): N 116.900 116.900 120.501 -3.601 RESID 45 (Y): C 174.100 174.100 175.832 -1.732 RESID 45 (Y): CA 55.800 55.800 59.380 -3.580 RESID 46 (V): N 114.700 114.700 118.803 -4.103 RESID 46 (V): C 175.800 175.800 175.569 0.231 RESID 46 (V): CA 60.390 60.390 62.077 -1.687 RESID 47 (L): N 120.200 120.200 120.338 -0.138 RESID 47 (L): C 175.800 175.800 178.235 -2.435 RESID 47 (L): CA 56.350 56.350 57.541 -1.191 RESID 48 (L): N 116.300 116.300 120.454 -4.154 RESID 48 (L): C 176.700 176.700 176.972 -0.272 RESID 48 (L): CA 57.160 57.160 58.092 -0.932 RESID 50 (A): N 116.400 116.400 121.337 -4.937 RESID 50 (A): C 181.300 181.300 179.806 1.494 RESID 50 (A): CA 54.670 54.670 54.559 0.111 RESID 51 (L): N 117.300 117.300 119.782 -2.482 RESID 51 (L): C 175.500 175.500 178.016 -2.516 RESID 51 (L): CA 55.870 55.870 56.709 -0.839 RESID 52 (A): N 120.300 120.300 121.411 -1.111 RESID 52 (A): C 174.300 174.300 179.693 -5.393 RESID 52 (A): CA 53.860 53.860 55.016 -1.156 RESID 53 (I): N 117.500 117.500 118.128 -0.628 RESID 53 (I): C 175.000 175.000 177.563 -2.563 RESID 53 (I): CA 64.650 64.650 62.695 1.955 RESID 54 (F): N 119.100 119.100 120.974 -1.874 RESID 54 (F): C 178.700 178.700 177.892 0.808 RESID 54 (F): CA 59.800 59.800 61.490 -1.690 RESID 55 (I): N 120.900 120.900 118.902 1.998 RESID 55 (I): C 173.300 173.300 177.850 -4.550 RESID 55 (I): CA 63.460 63.460 64.825 -1.365 RESID 56 (G): N 109.200 109.200 108.039 1.161 RESID 56 (G): C 172.700 172.700 176.234 -3.534 RESID 56 (G): CA 45.900 45.900 47.003 -1.103 RESID 57 (L): N 120.100 120.100 121.251 -1.151 RESID 57 (L): C 176.000 176.000 178.690 -2.690 RESID 57 (L): CA 56.220 56.220 57.140 -0.920 RESID 58 (T): N 116.700 116.700 116.659 0.041 RESID 58 (T): C 175.000 175.000 177.177 -2.177 RESID 58 (T): CA 64.610 64.610 66.621 -2.011 RESID 59 (I): N 120.500 120.500 121.613 -1.113 RESID 59 (I): C 175.300 175.300 177.300 -2.000 RESID 59 (I): CA 65.200 65.200 64.487 0.713 RESID 60 (Y): N 120.100 120.100 120.103 -0.003 RESID 60 (Y): C 175.200 175.200 176.451 -1.251 RESID 60 (Y): CA 59.300 59.300 61.481 -2.181 RESID 61 (A): N 122.500 122.500 121.826 0.674 RESID 61 (A): C 177.500 177.500 179.384 -1.884 RESID 61 (A): CA 53.220 53.220 54.995 -1.775 RESID 62 (I): N 118.500 118.500 115.029 3.471 RESID 62 (I): C 173.500 173.500 177.564 -4.064 RESID 62 (I): CA 64.110 64.110 63.578 0.532 RESID 63 (Q): N 119.700 119.700 121.087 -1.387 RESID 63 (Q): C 176.100 176.100 177.660 -1.560 RESID 63 (Q): CA 56.500 56.500 58.638 -2.138 RESID 64 (R): N 118.900 118.900 118.874 0.026 RESID 64 (R): C 176.200 176.200 178.495 -2.295 RESID 64 (R): CA 56.840 56.840 59.606 -2.766 RESID 65 (K): N 120.200 120.200 118.372 1.828 RESID 65 (K): C 176.100 176.100 178.402 -2.302 RESID 65 (K): CA 56.100 56.100 59.018 -2.918 RESID 66 (R): N 118.500 118.500 120.054 -1.554 RESID 66 (R): C 173.600 173.600 178.270 -4.670 RESID 66 (R): CA 57.500 57.500 59.518 -2.018 RESID 67 (Q): N 117.900 117.900 119.111 -1.211 RESID 67 (Q): C 177.500 177.500 177.414 0.086 RESID 67 (Q): CA 55.600 55.600 58.721 -3.121 RESID 68 (A): C 51.630 51.630 179.035 -127.405 RESID 68 (A): CA 123.900 123.900 54.324 69.576 RESID 69 (D): N 105.000 105.000 119.236 -14.236 RESID 69 (D): C 53.960 53.960 176.730 -122.770 RESID 69 (D): CA 118.900 118.900 53.985 64.915 RESID 70 (A): N 125.500 125.500 122.708 2.792 RESID 70 (A): C 175.600 175.600 176.671 -1.071 RESID 70 (A): CA 50.600 50.600 52.734 -2.134 RESID 71 (S): N 113.800 113.800 118.053 -4.253 RESID 71 (S): C 175.900 175.900 175.562 0.338 RESID 71 (S): CA 56.170 56.170 57.696 -1.526 N HA C CA CB H RESID 15 (T): -3.422 ----- -0.096 -5.846 ----- ----- RESID 16 (T): -5.585 ----- ----- -2.994 ----- ----- RESID 17 (L): -0.846 ----- -5.468 -2.423 ----- ----- RESID 18 (V): -4.103 ----- ----- -4.056 ----- ----- RESID 19 (A): 2.314 ----- -7.029 -1.626 ----- ----- RESID 21 (S): -1.605 ----- 0.078 -2.763 ----- ----- RESID 22 (S): -4.030 ----- 0.024 -5.704 ----- ----- RESID 23 (F): -2.145 ----- -2.648 -4.017 ----- ----- RESID 24 (T): 1.038 ----- 1.531 -2.985 ----- ----- RESID 26 (V): -1.696 ----- -4.043 -2.121 ----- ----- RESID 27 (L): -3.206 ----- -4.891 -2.208 ----- ----- RESID 28 (V): -5.972 ----- -1.241 -2.236 ----- ----- RESID 29 (I): -0.673 ----- -3.946 -1.732 ----- ----- RESID 30 (L): -2.161 ----- -4.862 -1.389 ----- ----- RESID 31 (L): 1.169 ----- -5.624 -2.935 ----- ----- RESID 32 (G): 0.365 ----- -2.324 -2.039 ----- ----- RESID 33 (V): -0.516 ----- -2.447 -0.030 ----- ----- RESID 34 (V): 3.645 ----- -3.108 -0.554 ----- ----- RESID 35 (G): 0.092 ----- -2.725 -1.784 ----- ----- RESID 36 (L): -1.605 ----- -2.685 -1.355 ----- ----- RESID 37 (S): 2.987 ----- 0.836 -1.434 ----- ----- RESID 38 (A): 0.185 ----- -6.468 -1.770 ----- ----- RESID 39 (L): 0.209 ----- 0.507 -1.556 ----- ----- RESID 40 (T): -9.118 ----- -1.864 -3.003 ----- ----- RESID 41 (G): -0.308 ----- -0.658 0.956 ----- ----- RESID 42 (Y): -3.442 ----- -4.536 -2.158 ----- ----- RESID 43 (L): -3.430 ----- -3.463 -2.093 ----- ----- RESID 44 (D): -0.151 ----- 3.305 -1.834 ----- ----- RESID 45 (Y): -3.601 ----- -1.732 -3.580 ----- ----- RESID 46 (V): -4.103 ----- 0.231 -1.687 ----- ----- RESID 47 (L): -0.138 ----- -2.435 -1.191 ----- ----- RESID 48 (L): -4.154 ----- -0.272 -0.932 ----- ----- RESID 50 (A): -4.937 ----- 1.494 0.111 ----- ----- RESID 51 (L): -2.482 ----- -2.516 -0.839 ----- ----- RESID 52 (A): -1.111 ----- -5.393 -1.156 ----- ----- RESID 53 (I): -0.628 ----- -2.563 1.955 ----- ----- RESID 54 (F): -1.874 ----- 0.808 -1.690 ----- ----- RESID 55 (I): 1.998 ----- -4.550 -1.365 ----- ----- RESID 56 (G): 1.161 ----- -3.534 -1.103 ----- ----- RESID 57 (L): -1.151 ----- -2.690 -0.920 ----- ----- RESID 58 (T): 0.041 ----- -2.177 -2.011 ----- ----- RESID 59 (I): -1.113 ----- -2.000 0.713 ----- ----- RESID 60 (Y): -0.003 ----- -1.251 -2.181 ----- ----- RESID 61 (A): 0.674 ----- -1.884 -1.775 ----- ----- RESID 62 (I): 3.471 ----- -4.064 0.532 ----- ----- RESID 63 (Q): -1.387 ----- -1.560 -2.138 ----- ----- RESID 64 (R): 0.026 ----- -2.295 -2.766 ----- ----- RESID 65 (K): 1.828 ----- -2.302 -2.918 ----- ----- RESID 66 (R): -1.554 ----- -4.670 -2.018 ----- ----- RESID 67 (Q): -1.211 ----- 0.086 -3.121 ----- ----- RESID 68 (A): ----- ----- -127.405 69.576 ----- ----- RESID 69 (D): -14.236 ----- -122.770 64.915 ----- ----- RESID 70 (A): 2.792 ----- -1.071 -2.134 ----- ----- RESID 71 (S): -4.253 ----- 0.338 -1.526 ----- ----- DATA CS_STAT_INFO N RMS: 3.385 ppm Count: 54 Average Difference: 1.444 +/- 3.090 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: 24.492 ppm Count: 53 Average Difference: 6.814 +/- 23.751 ppm DATA CS_STAT_INFO CA RMS: 13.038 ppm Count: 55 Average Difference: -0.618 +/- 13.144 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 109.874 -1.074 RESID 14 (G): C 174.100 174.100 175.337 -1.237 RESID 14 (G): CA 44.790 44.790 48.041 -3.251 RESID 15 (T): N 110.500 110.500 114.694 -4.194 RESID 15 (T): C 176.200 176.200 176.894 -0.694 RESID 15 (T): CA 60.370 60.370 65.985 -5.615 RESID 16 (T): N 110.400 110.400 115.517 -5.117 RESID 16 (T): CA 62.400 62.400 65.145 -2.745 RESID 17 (L): N 120.600 120.600 121.431 -0.831 RESID 17 (L): C 173.400 173.400 178.927 -5.527 RESID 17 (L): CA 55.360 55.360 57.169 -1.809 RESID 18 (V): N 115.800 115.800 119.574 -3.774 RESID 18 (V): CA 63.000 63.000 66.370 -3.370 RESID 19 (A): N 124.100 124.100 122.228 1.872 RESID 19 (A): C 172.500 172.500 179.643 -7.143 RESID 19 (A): CA 52.910 52.910 54.639 -1.729 RESID 21 (S): N 113.000 113.000 115.252 -2.252 RESID 21 (S): C 176.900 176.900 177.075 -0.175 RESID 21 (S): CA 58.730 58.730 61.417 -2.687 RESID 22 (S): N 114.700 114.700 118.643 -3.943 RESID 22 (S): C 175.900 175.900 175.951 -0.051 RESID 22 (S): CA 56.040 56.040 61.614 -5.574 RESID 23 (F): N 117.400 117.400 119.304 -1.904 RESID 23 (F): C 174.000 174.000 176.561 -2.561 RESID 23 (F): CA 55.850 55.850 59.681 -3.831 RESID 24 (T): N 115.600 115.600 116.773 -1.173 RESID 24 (T): C 175.800 175.800 173.996 1.804 RESID 24 (T): CA 64.650 64.650 69.166 -4.516 RESID 26 (V): N 113.300 113.300 117.865 -4.565 RESID 26 (V): C 173.900 173.900 178.322 -4.422 RESID 26 (V): CA 63.190 63.190 65.592 -2.402 RESID 27 (L): N 118.900 118.900 121.917 -3.017 RESID 27 (L): C 174.400 174.400 178.304 -3.904 RESID 27 (L): CA 55.680 55.680 58.089 -2.409 RESID 28 (V): N 114.200 114.200 119.808 -5.608 RESID 28 (V): C 177.100 177.100 177.631 -0.531 RESID 28 (V): CA 64.900 64.900 66.621 -1.721 RESID 29 (I): N 118.400 118.400 119.806 -1.406 RESID 29 (I): C 173.900 173.900 177.217 -3.317 RESID 29 (I): CA 63.300 63.300 63.561 -0.261 RESID 30 (L): N 118.800 118.800 120.840 -2.040 RESID 30 (L): C 173.700 173.700 178.688 -4.988 RESID 30 (L): CA 56.750 56.750 57.947 -1.197 RESID 31 (L): N 118.600 118.600 118.739 -0.139 RESID 31 (L): C 173.500 173.500 179.223 -5.723 RESID 31 (L): CA 54.580 54.580 57.192 -2.612 RESID 32 (G): N 108.100 108.100 107.720 0.380 RESID 32 (G): C 173.800 173.800 176.410 -2.610 RESID 32 (G): CA 45.260 45.260 47.140 -1.880 RESID 33 (V): N 121.100 121.100 121.708 -0.608 RESID 33 (V): C 175.400 175.400 177.365 -1.965 RESID 33 (V): CA 65.000 65.000 65.521 -0.521 RESID 34 (V): N 121.900 121.900 118.706 3.194 RESID 34 (V): C 174.600 174.600 177.290 -2.690 RESID 34 (V): CA 65.330 65.330 65.528 -0.198 RESID 35 (G): N 108.000 108.000 106.914 1.086 RESID 35 (G): C 173.800 173.800 176.551 -2.751 RESID 35 (G): CA 45.260 45.260 46.872 -1.612 RESID 36 (L): N 120.300 120.300 122.241 -1.941 RESID 36 (L): C 176.000 176.000 178.914 -2.914 RESID 36 (L): CA 56.000 56.000 57.343 -1.343 RESID 37 (S): N 117.300 117.300 115.002 2.298 RESID 37 (S): C 177.300 177.300 176.737 0.563 RESID 37 (S): CA 59.640 59.640 60.949 -1.309 RESID 38 (A): N 125.400 125.400 126.209 -0.809 RESID 38 (A): C 173.000 173.000 179.405 -6.405 RESID 38 (A): CA 53.130 53.130 54.753 -1.623 RESID 39 (L): N 117.400 117.400 116.346 1.054 RESID 39 (L): C 178.100 178.100 178.213 -0.113 RESID 39 (L): CA 55.300 55.300 57.066 -1.766 RESID 40 (T): N 103.800 103.800 107.979 -4.179 RESID 40 (T): C 173.100 173.100 175.604 -2.504 RESID 40 (T): CA 59.700 59.700 61.772 -2.072 RESID 41 (G): N 109.800 109.800 110.484 -0.684 RESID 41 (G): C 172.600 172.600 173.443 -0.843 RESID 41 (G): CA 45.460 45.460 44.503 0.957 RESID 42 (Y): N 118.700 118.700 122.008 -3.308 RESID 42 (Y): C 172.800 172.800 177.422 -4.622 RESID 42 (Y): CA 56.600 56.600 58.669 -2.068 RESID 43 (L): N 120.900 120.900 123.309 -2.409 RESID 43 (L): C 173.600 173.600 177.699 -4.099 RESID 43 (L): CA 55.750 55.750 58.244 -2.494 RESID 44 (D): N 116.400 116.400 117.132 -0.732 RESID 44 (D): C 181.400 181.400 178.043 3.357 RESID 44 (D): CA 54.400 54.400 56.076 -1.676 RESID 45 (Y): N 116.900 116.900 119.924 -3.024 RESID 45 (Y): C 174.100 174.100 176.120 -2.020 RESID 45 (Y): CA 55.800 55.800 59.282 -3.482 RESID 46 (V): N 114.700 114.700 119.267 -4.567 RESID 46 (V): C 175.800 175.800 175.256 0.544 RESID 46 (V): CA 60.390 60.390 62.333 -1.943 RESID 47 (L): N 120.200 120.200 120.945 -0.745 RESID 47 (L): C 175.800 175.800 178.125 -2.325 RESID 47 (L): CA 56.350 56.350 57.462 -1.112 RESID 48 (L): N 116.300 116.300 120.643 -4.343 RESID 48 (L): C 176.700 176.700 176.294 0.406 RESID 48 (L): CA 57.160 57.160 59.919 -2.759 RESID 50 (A): N 116.400 116.400 121.690 -5.290 RESID 50 (A): C 181.300 181.300 180.087 1.213 RESID 50 (A): CA 54.670 54.670 54.721 -0.051 RESID 51 (L): N 117.300 117.300 119.246 -1.946 RESID 51 (L): C 175.500 175.500 178.631 -3.131 RESID 51 (L): CA 55.870 55.870 56.944 -1.074 RESID 52 (A): N 120.300 120.300 122.108 -1.808 RESID 52 (A): C 174.300 174.300 179.675 -5.375 RESID 52 (A): CA 53.860 53.860 55.115 -1.255 RESID 53 (I): N 117.500 117.500 118.029 -0.529 RESID 53 (I): C 175.000 175.000 177.856 -2.856 RESID 53 (I): CA 64.650 64.650 62.850 1.800 RESID 54 (F): N 119.100 119.100 118.670 0.430 RESID 54 (F): C 178.700 178.700 178.206 0.494 RESID 54 (F): CA 59.800 59.800 61.933 -2.133 RESID 55 (I): N 120.900 120.900 119.124 1.776 RESID 55 (I): C 173.300 173.300 178.579 -5.279 RESID 55 (I): CA 63.460 63.460 62.983 0.477 RESID 56 (G): N 109.200 109.200 108.369 0.831 RESID 56 (G): C 172.700 172.700 176.855 -4.155 RESID 56 (G): CA 45.900 45.900 47.121 -1.221 RESID 57 (L): N 120.100 120.100 121.450 -1.350 RESID 57 (L): C 176.000 176.000 179.189 -3.189 RESID 57 (L): CA 56.220 56.220 57.204 -0.984 RESID 58 (T): N 116.700 116.700 116.721 -0.021 RESID 58 (T): C 175.000 175.000 177.558 -2.558 RESID 58 (T): CA 64.610 64.610 66.557 -1.947 RESID 59 (I): N 120.500 120.500 121.288 -0.788 RESID 59 (I): C 175.300 175.300 177.618 -2.318 RESID 59 (I): CA 65.200 65.200 62.581 2.619 RESID 60 (Y): N 120.100 120.100 120.845 -0.745 RESID 60 (Y): C 175.200 175.200 176.608 -1.408 RESID 60 (Y): CA 59.300 59.300 61.596 -2.296 RESID 61 (A): N 122.500 122.500 121.696 0.804 RESID 61 (A): C 177.500 177.500 179.398 -1.898 RESID 61 (A): CA 53.220 53.220 54.997 -1.777 RESID 62 (I): N 118.500 118.500 117.584 0.916 RESID 62 (I): C 173.500 173.500 177.620 -4.120 RESID 62 (I): CA 64.110 64.110 63.757 0.353 RESID 63 (Q): N 119.700 119.700 118.717 0.983 RESID 63 (Q): C 176.100 176.100 178.158 -2.058 RESID 63 (Q): CA 56.500 56.500 58.762 -2.262 RESID 64 (R): N 118.900 118.900 119.452 -0.552 RESID 64 (R): C 176.200 176.200 178.501 -2.301 RESID 64 (R): CA 56.840 56.840 59.568 -2.728 RESID 65 (K): N 120.200 120.200 118.930 1.270 RESID 65 (K): C 176.100 176.100 178.949 -2.849 RESID 65 (K): CA 56.100 56.100 58.669 -2.569 RESID 66 (R): N 118.500 118.500 118.848 -0.348 RESID 66 (R): C 173.600 173.600 178.978 -5.378 RESID 66 (R): CA 57.500 57.500 58.643 -1.143 RESID 67 (Q): N 117.900 117.900 118.524 -0.624 RESID 67 (Q): C 177.500 177.500 177.636 -0.136 RESID 67 (Q): CA 55.600 55.600 58.154 -2.554 RESID 68 (A): C 51.630 51.630 178.074 -126.444 RESID 68 (A): CA 123.900 123.900 53.937 69.963 RESID 69 (D): N 105.000 105.000 116.393 -11.393 RESID 69 (D): C 53.960 53.960 174.663 -120.703 RESID 69 (D): CA 118.900 118.900 54.202 64.698 RESID 70 (A): N 125.500 125.500 124.114 1.386 RESID 70 (A): C 175.600 175.600 177.978 -2.378 RESID 70 (A): CA 50.600 50.600 52.883 -2.283 RESID 71 (S): N 113.800 113.800 117.505 -3.705 RESID 71 (S): C 175.900 175.900 174.276 1.624 RESID 71 (S): CA 56.170 56.170 58.729 -2.559 N HA C CA CB H RESID 15 (T): -4.194 ----- -0.694 -5.615 ----- ----- RESID 16 (T): -5.117 ----- ----- -2.745 ----- ----- RESID 17 (L): -0.831 ----- -5.527 -1.809 ----- ----- RESID 18 (V): -3.774 ----- ----- -3.370 ----- ----- RESID 19 (A): 1.872 ----- -7.143 -1.729 ----- ----- RESID 21 (S): -2.252 ----- -0.175 -2.687 ----- ----- RESID 22 (S): -3.943 ----- -0.051 -5.574 ----- ----- RESID 23 (F): -1.904 ----- -2.561 -3.831 ----- ----- RESID 24 (T): -1.173 ----- 1.804 -4.516 ----- ----- RESID 26 (V): -4.565 ----- -4.422 -2.402 ----- ----- RESID 27 (L): -3.017 ----- -3.904 -2.409 ----- ----- RESID 28 (V): -5.608 ----- -0.531 -1.721 ----- ----- RESID 29 (I): -1.406 ----- -3.317 -0.261 ----- ----- RESID 30 (L): -2.040 ----- -4.988 -1.197 ----- ----- RESID 31 (L): -0.139 ----- -5.723 -2.612 ----- ----- RESID 32 (G): 0.380 ----- -2.610 -1.880 ----- ----- RESID 33 (V): -0.608 ----- -1.965 -0.521 ----- ----- RESID 34 (V): 3.194 ----- -2.690 -0.198 ----- ----- RESID 35 (G): 1.086 ----- -2.751 -1.612 ----- ----- RESID 36 (L): -1.941 ----- -2.914 -1.343 ----- ----- RESID 37 (S): 2.298 ----- 0.563 -1.309 ----- ----- RESID 38 (A): -0.809 ----- -6.405 -1.623 ----- ----- RESID 39 (L): 1.054 ----- -0.113 -1.766 ----- ----- RESID 40 (T): -4.179 ----- -2.504 -2.072 ----- ----- RESID 41 (G): -0.684 ----- -0.843 0.957 ----- ----- RESID 42 (Y): -3.308 ----- -4.622 -2.068 ----- ----- RESID 43 (L): -2.409 ----- -4.099 -2.494 ----- ----- RESID 44 (D): -0.732 ----- 3.357 -1.676 ----- ----- RESID 45 (Y): -3.024 ----- -2.020 -3.482 ----- ----- RESID 46 (V): -4.567 ----- 0.544 -1.943 ----- ----- RESID 47 (L): -0.745 ----- -2.325 -1.112 ----- ----- RESID 48 (L): -4.343 ----- 0.406 -2.759 ----- ----- RESID 50 (A): -5.290 ----- 1.213 -0.051 ----- ----- RESID 51 (L): -1.946 ----- -3.131 -1.074 ----- ----- RESID 52 (A): -1.808 ----- -5.375 -1.255 ----- ----- RESID 53 (I): -0.529 ----- -2.856 1.800 ----- ----- RESID 54 (F): 0.430 ----- 0.494 -2.133 ----- ----- RESID 55 (I): 1.776 ----- -5.279 0.477 ----- ----- RESID 56 (G): 0.831 ----- -4.155 -1.221 ----- ----- RESID 57 (L): -1.350 ----- -3.189 -0.984 ----- ----- RESID 58 (T): -0.021 ----- -2.558 -1.947 ----- ----- RESID 59 (I): -0.788 ----- -2.318 2.619 ----- ----- RESID 60 (Y): -0.745 ----- -1.408 -2.296 ----- ----- RESID 61 (A): 0.804 ----- -1.898 -1.777 ----- ----- RESID 62 (I): 0.916 ----- -4.120 0.353 ----- ----- RESID 63 (Q): 0.983 ----- -2.058 -2.262 ----- ----- RESID 64 (R): -0.552 ----- -2.301 -2.728 ----- ----- RESID 65 (K): 1.270 ----- -2.849 -2.569 ----- ----- RESID 66 (R): -0.348 ----- -5.378 -1.143 ----- ----- RESID 67 (Q): -0.624 ----- -0.136 -2.554 ----- ----- RESID 68 (A): ----- ----- -126.444 69.963 ----- ----- RESID 69 (D): -11.393 ----- -120.703 64.698 ----- ----- RESID 70 (A): 1.386 ----- -2.378 -2.283 ----- ----- RESID 71 (S): -3.705 ----- 1.624 -2.559 ----- ----- DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 54 Average Difference: 1.467 +/- 2.534 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: 24.220 ppm Count: 53 Average Difference: 6.880 +/- 23.444 ppm DATA CS_STAT_INFO CA RMS: 13.055 ppm Count: 55 Average Difference: -0.699 +/- 13.157 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 109.493 -0.693 RESID 14 (G): C 174.100 174.100 175.041 -0.941 RESID 14 (G): CA 44.790 44.790 48.201 -3.411 RESID 15 (T): N 110.500 110.500 113.738 -3.238 RESID 15 (T): C 176.200 176.200 176.500 -0.300 RESID 15 (T): CA 60.370 60.370 66.012 -5.642 RESID 16 (T): N 110.400 110.400 116.201 -5.801 RESID 16 (T): CA 62.400 62.400 65.543 -3.143 RESID 17 (L): N 120.600 120.600 121.522 -0.922 RESID 17 (L): C 173.400 173.400 179.160 -5.760 RESID 17 (L): CA 55.360 55.360 57.161 -1.801 RESID 18 (V): N 115.800 115.800 119.769 -3.969 RESID 18 (V): CA 63.000 63.000 66.509 -3.509 RESID 19 (A): N 124.100 124.100 122.104 1.996 RESID 19 (A): C 172.500 172.500 179.830 -7.330 RESID 19 (A): CA 52.910 52.910 54.477 -1.567 RESID 21 (S): N 113.000 113.000 115.041 -2.041 RESID 21 (S): C 176.900 176.900 177.025 -0.125 RESID 21 (S): CA 58.730 58.730 61.182 -2.452 RESID 22 (S): N 114.700 114.700 119.703 -5.003 RESID 22 (S): C 175.900 175.900 175.952 -0.052 RESID 22 (S): CA 56.040 56.040 61.070 -5.030 RESID 23 (F): N 117.400 117.400 119.562 -2.162 RESID 23 (F): C 174.000 174.000 176.730 -2.730 RESID 23 (F): CA 55.850 55.850 59.948 -4.098 RESID 24 (T): N 115.600 115.600 117.234 -1.634 RESID 24 (T): C 175.800 175.800 174.142 1.658 RESID 24 (T): CA 64.650 64.650 69.142 -4.492 RESID 26 (V): N 113.300 113.300 117.790 -4.490 RESID 26 (V): C 173.900 173.900 178.246 -4.346 RESID 26 (V): CA 63.190 63.190 65.562 -2.372 RESID 27 (L): N 118.900 118.900 122.042 -3.142 RESID 27 (L): C 174.400 174.400 178.126 -3.726 RESID 27 (L): CA 55.680 55.680 58.019 -2.339 RESID 28 (V): N 114.200 114.200 117.508 -3.308 RESID 28 (V): C 177.100 177.100 177.802 -0.702 RESID 28 (V): CA 64.900 64.900 66.295 -1.395 RESID 29 (I): N 118.400 118.400 117.495 0.905 RESID 29 (I): C 173.900 173.900 177.417 -3.517 RESID 29 (I): CA 63.300 63.300 64.116 -0.816 RESID 30 (L): N 118.800 118.800 121.651 -2.851 RESID 30 (L): C 173.700 173.700 178.402 -4.702 RESID 30 (L): CA 56.750 56.750 57.883 -1.133 RESID 31 (L): N 118.600 118.600 118.843 -0.243 RESID 31 (L): C 173.500 173.500 178.708 -5.208 RESID 31 (L): CA 54.580 54.580 57.803 -3.223 RESID 32 (G): N 108.100 108.100 107.109 0.991 RESID 32 (G): C 173.800 173.800 175.668 -1.868 RESID 32 (G): CA 45.260 45.260 47.064 -1.804 RESID 33 (V): N 121.100 121.100 122.318 -1.218 RESID 33 (V): C 175.400 175.400 177.667 -2.267 RESID 33 (V): CA 65.000 65.000 65.519 -0.519 RESID 34 (V): N 121.900 121.900 115.267 6.633 RESID 34 (V): C 174.600 174.600 177.420 -2.820 RESID 34 (V): CA 65.330 65.330 65.173 0.157 RESID 35 (G): N 108.000 108.000 108.389 -0.389 RESID 35 (G): C 173.800 173.800 176.544 -2.744 RESID 35 (G): CA 45.260 45.260 46.853 -1.593 RESID 36 (L): N 120.300 120.300 121.754 -1.454 RESID 36 (L): C 176.000 176.000 178.975 -2.975 RESID 36 (L): CA 56.000 56.000 57.429 -1.429 RESID 37 (S): N 117.300 117.300 114.219 3.081 RESID 37 (S): C 177.300 177.300 176.072 1.228 RESID 37 (S): CA 59.640 59.640 60.823 -1.183 RESID 38 (A): N 125.400 125.400 125.194 0.206 RESID 38 (A): C 173.000 173.000 179.183 -6.183 RESID 38 (A): CA 53.130 53.130 55.116 -1.986 RESID 39 (L): N 117.400 117.400 115.602 1.798 RESID 39 (L): C 178.100 178.100 177.471 0.629 RESID 39 (L): CA 55.300 55.300 57.294 -1.994 RESID 40 (T): N 103.800 103.800 114.606 -10.806 RESID 40 (T): C 173.100 173.100 175.122 -2.022 RESID 40 (T): CA 59.700 59.700 63.295 -3.595 RESID 41 (G): N 109.800 109.800 109.674 0.126 RESID 41 (G): C 172.600 172.600 173.199 -0.599 RESID 41 (G): CA 45.460 45.460 44.459 1.001 RESID 42 (Y): N 118.700 118.700 121.714 -3.014 RESID 42 (Y): C 172.800 172.800 177.399 -4.599 RESID 42 (Y): CA 56.600 56.600 58.866 -2.266 RESID 43 (L): N 120.900 120.900 123.660 -2.760 RESID 43 (L): C 173.600 173.600 178.330 -4.730 RESID 43 (L): CA 55.750 55.750 58.087 -2.337 RESID 44 (D): N 116.400 116.400 118.281 -1.881 RESID 44 (D): C 181.400 181.400 178.262 3.138 RESID 44 (D): CA 54.400 54.400 56.234 -1.834 RESID 45 (Y): N 116.900 116.900 118.609 -1.709 RESID 45 (Y): C 174.100 174.100 176.661 -2.561 RESID 45 (Y): CA 55.800 55.800 58.868 -3.068 RESID 46 (V): N 114.700 114.700 119.222 -4.522 RESID 46 (V): C 175.800 175.800 175.502 0.298 RESID 46 (V): CA 60.390 60.390 61.816 -1.426 RESID 47 (L): N 120.200 120.200 120.227 -0.027 RESID 47 (L): C 175.800 175.800 178.142 -2.342 RESID 47 (L): CA 56.350 56.350 57.529 -1.179 RESID 48 (L): N 116.300 116.300 120.478 -4.178 RESID 48 (L): C 176.700 176.700 176.859 -0.159 RESID 48 (L): CA 57.160 57.160 58.853 -1.694 RESID 50 (A): N 116.400 116.400 121.028 -4.628 RESID 50 (A): C 181.300 181.300 179.890 1.410 RESID 50 (A): CA 54.670 54.670 54.610 0.060 RESID 51 (L): N 117.300 117.300 119.994 -2.694 RESID 51 (L): C 175.500 175.500 178.147 -2.647 RESID 51 (L): CA 55.870 55.870 57.177 -1.307 RESID 52 (A): N 120.300 120.300 121.324 -1.024 RESID 52 (A): C 174.300 174.300 179.757 -5.457 RESID 52 (A): CA 53.860 53.860 55.041 -1.181 RESID 53 (I): N 117.500 117.500 117.831 -0.331 RESID 53 (I): C 175.000 175.000 177.827 -2.827 RESID 53 (I): CA 64.650 64.650 62.856 1.794 RESID 54 (F): N 119.100 119.100 118.575 0.525 RESID 54 (F): C 178.700 178.700 178.209 0.491 RESID 54 (F): CA 59.800 59.800 61.858 -2.058 RESID 55 (I): N 120.900 120.900 119.018 1.882 RESID 55 (I): C 173.300 173.300 178.600 -5.300 RESID 55 (I): CA 63.460 63.460 62.841 0.619 RESID 56 (G): N 109.200 109.200 107.993 1.207 RESID 56 (G): C 172.700 172.700 176.388 -3.688 RESID 56 (G): CA 45.900 45.900 47.045 -1.145 RESID 57 (L): N 120.100 120.100 120.627 -0.527 RESID 57 (L): C 176.000 176.000 178.239 -2.239 RESID 57 (L): CA 56.220 56.220 57.174 -0.954 RESID 58 (T): N 116.700 116.700 116.524 0.176 RESID 58 (T): C 175.000 175.000 177.431 -2.431 RESID 58 (T): CA 64.610 64.610 66.646 -2.036 RESID 59 (I): N 120.500 120.500 121.372 -0.872 RESID 59 (I): C 175.300 175.300 177.644 -2.344 RESID 59 (I): CA 65.200 65.200 62.655 2.545 RESID 60 (Y): N 120.100 120.100 120.783 -0.683 RESID 60 (Y): C 175.200 175.200 176.640 -1.440 RESID 60 (Y): CA 59.300 59.300 61.588 -2.288 RESID 61 (A): N 122.500 122.500 121.590 0.910 RESID 61 (A): C 177.500 177.500 179.378 -1.878 RESID 61 (A): CA 53.220 53.220 54.951 -1.731 RESID 62 (I): N 118.500 118.500 117.435 1.065 RESID 62 (I): C 173.500 173.500 177.629 -4.129 RESID 62 (I): CA 64.110 64.110 63.742 0.368 RESID 63 (Q): N 119.700 119.700 119.091 0.609 RESID 63 (Q): C 176.100 176.100 178.412 -2.312 RESID 63 (Q): CA 56.500 56.500 58.921 -2.421 RESID 64 (R): N 118.900 118.900 118.170 0.730 RESID 64 (R): C 176.200 176.200 178.850 -2.650 RESID 64 (R): CA 56.840 56.840 59.495 -2.655 RESID 65 (K): N 120.200 120.200 118.767 1.433 RESID 65 (K): C 176.100 176.100 178.335 -2.235 RESID 65 (K): CA 56.100 56.100 58.745 -2.646 RESID 66 (R): N 118.500 118.500 119.345 -0.845 RESID 66 (R): C 173.600 173.600 178.714 -5.114 RESID 66 (R): CA 57.500 57.500 59.089 -1.589 RESID 67 (Q): N 117.900 117.900 118.708 -0.808 RESID 67 (Q): C 177.500 177.500 177.435 0.065 RESID 67 (Q): CA 55.600 55.600 58.286 -2.686 RESID 68 (A): C 51.630 51.630 176.204 -124.574 RESID 68 (A): CA 123.900 123.900 51.591 72.309 RESID 69 (D): N 105.000 105.000 117.149 -12.149 RESID 69 (D): C 53.960 53.960 175.228 -121.268 RESID 69 (D): CA 118.900 118.900 53.546 65.354 RESID 70 (A): N 125.500 125.500 122.577 2.923 RESID 70 (A): C 175.600 175.600 177.826 -2.226 RESID 70 (A): CA 50.600 50.600 54.292 -3.692 RESID 71 (S): N 113.800 113.800 114.715 -0.915 RESID 71 (S): C 175.900 175.900 173.893 2.007 RESID 71 (S): CA 56.170 56.170 59.641 -3.471 N HA C CA CB H RESID 15 (T): -3.238 ----- -0.300 -5.642 ----- ----- RESID 16 (T): -5.801 ----- ----- -3.143 ----- ----- RESID 17 (L): -0.922 ----- -5.760 -1.801 ----- ----- RESID 18 (V): -3.969 ----- ----- -3.509 ----- ----- RESID 19 (A): 1.996 ----- -7.330 -1.567 ----- ----- RESID 21 (S): -2.041 ----- -0.125 -2.452 ----- ----- RESID 22 (S): -5.003 ----- -0.052 -5.030 ----- ----- RESID 23 (F): -2.162 ----- -2.730 -4.098 ----- ----- RESID 24 (T): -1.634 ----- 1.658 -4.492 ----- ----- RESID 26 (V): -4.490 ----- -4.346 -2.372 ----- ----- RESID 27 (L): -3.142 ----- -3.726 -2.339 ----- ----- RESID 28 (V): -3.308 ----- -0.702 -1.395 ----- ----- RESID 29 (I): 0.905 ----- -3.517 -0.816 ----- ----- RESID 30 (L): -2.851 ----- -4.702 -1.133 ----- ----- RESID 31 (L): -0.243 ----- -5.208 -3.223 ----- ----- RESID 32 (G): 0.991 ----- -1.868 -1.804 ----- ----- RESID 33 (V): -1.218 ----- -2.267 -0.519 ----- ----- RESID 34 (V): 6.633 ----- -2.820 0.157 ----- ----- RESID 35 (G): -0.389 ----- -2.744 -1.593 ----- ----- RESID 36 (L): -1.454 ----- -2.975 -1.429 ----- ----- RESID 37 (S): 3.081 ----- 1.228 -1.183 ----- ----- RESID 38 (A): 0.206 ----- -6.183 -1.986 ----- ----- RESID 39 (L): 1.798 ----- 0.629 -1.994 ----- ----- RESID 40 (T): -10.806 ----- -2.022 -3.595 ----- ----- RESID 41 (G): 0.126 ----- -0.599 1.001 ----- ----- RESID 42 (Y): -3.014 ----- -4.599 -2.266 ----- ----- RESID 43 (L): -2.760 ----- -4.730 -2.337 ----- ----- RESID 44 (D): -1.881 ----- 3.138 -1.834 ----- ----- RESID 45 (Y): -1.709 ----- -2.561 -3.068 ----- ----- RESID 46 (V): -4.522 ----- 0.298 -1.426 ----- ----- RESID 47 (L): -0.027 ----- -2.342 -1.179 ----- ----- RESID 48 (L): -4.178 ----- -0.159 -1.694 ----- ----- RESID 50 (A): -4.628 ----- 1.410 0.060 ----- ----- RESID 51 (L): -2.694 ----- -2.647 -1.307 ----- ----- RESID 52 (A): -1.024 ----- -5.457 -1.181 ----- ----- RESID 53 (I): -0.331 ----- -2.827 1.794 ----- ----- RESID 54 (F): 0.525 ----- 0.491 -2.058 ----- ----- RESID 55 (I): 1.882 ----- -5.300 0.619 ----- ----- RESID 56 (G): 1.207 ----- -3.688 -1.145 ----- ----- RESID 57 (L): -0.527 ----- -2.239 -0.954 ----- ----- RESID 58 (T): 0.176 ----- -2.431 -2.036 ----- ----- RESID 59 (I): -0.872 ----- -2.344 2.545 ----- ----- RESID 60 (Y): -0.683 ----- -1.440 -2.288 ----- ----- RESID 61 (A): 0.910 ----- -1.878 -1.731 ----- ----- RESID 62 (I): 1.065 ----- -4.129 0.368 ----- ----- RESID 63 (Q): 0.609 ----- -2.312 -2.421 ----- ----- RESID 64 (R): 0.730 ----- -2.650 -2.655 ----- ----- RESID 65 (K): 1.433 ----- -2.235 -2.646 ----- ----- RESID 66 (R): -0.845 ----- -5.114 -1.589 ----- ----- RESID 67 (Q): -0.808 ----- 0.065 -2.686 ----- ----- RESID 68 (A): ----- ----- -124.574 72.309 ----- ----- RESID 69 (D): -12.149 ----- -121.268 65.354 ----- ----- RESID 70 (A): 2.923 ----- -2.226 -3.692 ----- ----- RESID 71 (S): -0.915 ----- 2.007 -3.471 ----- ----- DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 54 Average Difference: 1.291 +/- 3.074 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: 24.084 ppm Count: 53 Average Difference: 6.776 +/- 23.332 ppm DATA CS_STAT_INFO CA RMS: 13.358 ppm Count: 55 Average Difference: -0.691 +/- 13.463 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 110.159 -1.359 RESID 14 (G): C 174.100 174.100 175.965 -1.865 RESID 14 (G): CA 44.790 44.790 47.875 -3.085 RESID 15 (T): N 110.500 110.500 116.832 -6.332 RESID 15 (T): C 176.200 176.200 176.198 0.002 RESID 15 (T): CA 60.370 60.370 66.716 -6.346 RESID 16 (T): N 110.400 110.400 118.909 -8.509 RESID 16 (T): CA 62.400 62.400 66.341 -3.941 RESID 17 (L): N 120.600 120.600 120.565 0.035 RESID 17 (L): C 173.400 173.400 178.598 -5.198 RESID 17 (L): CA 55.360 55.360 57.284 -1.924 RESID 18 (V): N 115.800 115.800 120.090 -4.290 RESID 18 (V): CA 63.000 63.000 66.522 -3.522 RESID 19 (A): N 124.100 124.100 121.897 2.203 RESID 19 (A): C 172.500 172.500 179.568 -7.068 RESID 19 (A): CA 52.910 52.910 54.678 -1.768 RESID 21 (S): N 113.000 113.000 115.465 -2.465 RESID 21 (S): C 176.900 176.900 177.280 -0.380 RESID 21 (S): CA 58.730 58.730 61.624 -2.894 RESID 22 (S): N 114.700 114.700 118.465 -3.765 RESID 22 (S): C 175.900 175.900 176.128 -0.228 RESID 22 (S): CA 56.040 56.040 61.200 -5.160 RESID 23 (F): N 117.400 117.400 119.537 -2.137 RESID 23 (F): C 174.000 174.000 175.693 -1.693 RESID 23 (F): CA 55.850 55.850 57.291 -1.441 RESID 24 (T): N 115.600 115.600 118.108 -2.508 RESID 24 (T): C 175.800 175.800 173.631 2.169 RESID 24 (T): CA 64.650 64.650 67.967 -3.317 RESID 26 (V): N 113.300 113.300 116.745 -3.445 RESID 26 (V): C 173.900 173.900 177.876 -3.976 RESID 26 (V): CA 63.190 63.190 65.719 -2.529 RESID 27 (L): N 118.900 118.900 121.230 -2.330 RESID 27 (L): C 174.400 174.400 178.167 -3.767 RESID 27 (L): CA 55.680 55.680 58.016 -2.336 RESID 28 (V): N 114.200 114.200 119.192 -4.992 RESID 28 (V): C 177.100 177.100 178.185 -1.085 RESID 28 (V): CA 64.900 64.900 66.731 -1.831 RESID 29 (I): N 118.400 118.400 116.203 2.197 RESID 29 (I): C 173.900 173.900 177.449 -3.549 RESID 29 (I): CA 63.300 63.300 64.491 -1.191 RESID 30 (L): N 118.800 118.800 121.522 -2.722 RESID 30 (L): C 173.700 173.700 178.714 -5.014 RESID 30 (L): CA 56.750 56.750 58.097 -1.347 RESID 31 (L): N 118.600 118.600 117.309 1.291 RESID 31 (L): C 173.500 173.500 179.162 -5.662 RESID 31 (L): CA 54.580 54.580 57.363 -2.783 RESID 32 (G): N 108.100 108.100 107.486 0.614 RESID 32 (G): C 173.800 173.800 175.890 -2.090 RESID 32 (G): CA 45.260 45.260 47.231 -1.971 RESID 33 (V): N 121.100 121.100 121.058 0.042 RESID 33 (V): C 175.400 175.400 177.620 -2.220 RESID 33 (V): CA 65.000 65.000 65.742 -0.742 RESID 34 (V): N 121.900 121.900 117.729 4.171 RESID 34 (V): C 174.600 174.600 178.003 -3.403 RESID 34 (V): CA 65.330 65.330 65.697 -0.367 RESID 35 (G): N 108.000 108.000 107.984 0.016 RESID 35 (G): C 173.800 173.800 177.073 -3.273 RESID 35 (G): CA 45.260 45.260 47.075 -1.815 RESID 36 (L): N 120.300 120.300 122.027 -1.727 RESID 36 (L): C 176.000 176.000 179.275 -3.275 RESID 36 (L): CA 56.000 56.000 57.466 -1.466 RESID 37 (S): N 117.300 117.300 114.403 2.897 RESID 37 (S): C 177.300 177.300 176.536 0.764 RESID 37 (S): CA 59.640 59.640 61.226 -1.586 RESID 38 (A): N 125.400 125.400 125.601 -0.201 RESID 38 (A): C 173.000 173.000 179.393 -6.393 RESID 38 (A): CA 53.130 53.130 54.785 -1.655 RESID 39 (L): N 117.400 117.400 115.216 2.184 RESID 39 (L): C 178.100 178.100 178.093 0.007 RESID 39 (L): CA 55.300 55.300 56.643 -1.343 RESID 40 (T): N 103.800 103.800 110.797 -6.997 RESID 40 (T): C 173.100 173.100 174.869 -1.769 RESID 40 (T): CA 59.700 59.700 62.133 -2.433 RESID 41 (G): N 109.800 109.800 110.238 -0.438 RESID 41 (G): C 172.600 172.600 173.284 -0.684 RESID 41 (G): CA 45.460 45.460 44.484 0.975 RESID 42 (Y): N 118.700 118.700 121.388 -2.688 RESID 42 (Y): C 172.800 172.800 177.310 -4.510 RESID 42 (Y): CA 56.600 56.600 58.776 -2.175 RESID 43 (L): N 120.900 120.900 124.654 -3.754 RESID 43 (L): C 173.600 173.600 177.715 -4.115 RESID 43 (L): CA 55.750 55.750 57.906 -2.156 RESID 44 (D): N 116.400 116.400 116.720 -0.320 RESID 44 (D): C 181.400 181.400 178.445 2.955 RESID 44 (D): CA 54.400 54.400 56.614 -2.213 RESID 45 (Y): N 116.900 116.900 121.218 -4.318 RESID 45 (Y): C 174.100 174.100 176.517 -2.417 RESID 45 (Y): CA 55.800 55.800 59.565 -3.765 RESID 46 (V): N 114.700 114.700 114.508 0.192 RESID 46 (V): C 175.800 175.800 175.864 -0.064 RESID 46 (V): CA 60.390 60.390 63.395 -3.005 RESID 47 (L): N 120.200 120.200 121.898 -1.698 RESID 47 (L): C 175.800 175.800 178.561 -2.761 RESID 47 (L): CA 56.350 56.350 56.821 -0.471 RESID 48 (L): N 116.300 116.300 120.677 -4.377 RESID 48 (L): C 176.700 176.700 176.282 0.418 RESID 48 (L): CA 57.160 57.160 60.118 -2.958 RESID 50 (A): N 116.400 116.400 122.016 -5.616 RESID 50 (A): C 181.300 181.300 179.876 1.424 RESID 50 (A): CA 54.670 54.670 55.203 -0.533 RESID 51 (L): N 117.300 117.300 118.884 -1.584 RESID 51 (L): C 175.500 175.500 178.502 -3.002 RESID 51 (L): CA 55.870 55.870 57.240 -1.370 RESID 52 (A): N 120.300 120.300 122.557 -2.257 RESID 52 (A): C 174.300 174.300 179.963 -5.663 RESID 52 (A): CA 53.860 53.860 55.041 -1.181 RESID 53 (I): N 117.500 117.500 119.352 -1.852 RESID 53 (I): C 175.000 175.000 177.710 -2.710 RESID 53 (I): CA 64.650 64.650 64.649 0.001 RESID 54 (F): N 119.100 119.100 120.925 -1.825 RESID 54 (F): C 178.700 178.700 177.639 1.061 RESID 54 (F): CA 59.800 59.800 62.163 -2.364 RESID 55 (I): N 120.900 120.900 119.102 1.798 RESID 55 (I): C 173.300 173.300 177.748 -4.448 RESID 55 (I): CA 63.460 63.460 65.313 -1.853 RESID 56 (G): N 109.200 109.200 107.941 1.259 RESID 56 (G): C 172.700 172.700 176.002 -3.302 RESID 56 (G): CA 45.900 45.900 47.033 -1.133 RESID 57 (L): N 120.100 120.100 121.170 -1.070 RESID 57 (L): C 176.000 176.000 178.290 -2.290 RESID 57 (L): CA 56.220 56.220 57.039 -0.819 RESID 58 (T): N 116.700 116.700 116.199 0.501 RESID 58 (T): C 175.000 175.000 177.154 -2.154 RESID 58 (T): CA 64.610 64.610 67.043 -2.433 RESID 59 (I): N 120.500 120.500 119.479 1.021 RESID 59 (I): C 175.300 175.300 176.994 -1.694 RESID 59 (I): CA 65.200 65.200 64.504 0.696 RESID 60 (Y): N 120.100 120.100 120.771 -0.671 RESID 60 (Y): C 175.200 175.200 176.415 -1.215 RESID 60 (Y): CA 59.300 59.300 61.381 -2.081 RESID 61 (A): N 122.500 122.500 122.285 0.215 RESID 61 (A): C 177.500 177.500 179.462 -1.962 RESID 61 (A): CA 53.220 53.220 55.493 -2.273 RESID 62 (I): N 118.500 118.500 117.756 0.744 RESID 62 (I): C 173.500 173.500 178.185 -4.685 RESID 62 (I): CA 64.110 64.110 62.373 1.737 RESID 63 (Q): N 119.700 119.700 120.649 -0.949 RESID 63 (Q): C 176.100 176.100 177.709 -1.609 RESID 63 (Q): CA 56.500 56.500 58.942 -2.442 RESID 64 (R): N 118.900 118.900 119.690 -0.790 RESID 64 (R): C 176.200 176.200 178.769 -2.569 RESID 64 (R): CA 56.840 56.840 58.724 -1.883 RESID 65 (K): N 120.200 120.200 117.914 2.286 RESID 65 (K): C 176.100 176.100 178.540 -2.440 RESID 65 (K): CA 56.100 56.100 58.142 -2.042 RESID 66 (R): N 118.500 118.500 118.806 -0.306 RESID 66 (R): C 173.600 173.600 178.565 -4.965 RESID 66 (R): CA 57.500 57.500 57.957 -0.457 RESID 67 (Q): N 117.900 117.900 117.561 0.339 RESID 67 (Q): C 177.500 177.500 177.451 0.049 RESID 67 (Q): CA 55.600 55.600 58.383 -2.783 RESID 68 (A): C 51.630 51.630 177.168 -125.538 RESID 68 (A): CA 123.900 123.900 54.497 69.403 RESID 69 (D): N 105.000 105.000 115.395 -10.395 RESID 69 (D): C 53.960 53.960 174.549 -120.589 RESID 69 (D): CA 118.900 118.900 54.634 64.266 RESID 70 (A): N 125.500 125.500 120.894 4.606 RESID 70 (A): C 175.600 175.600 176.505 -0.905 RESID 70 (A): CA 50.600 50.600 52.180 -1.580 RESID 71 (S): N 113.800 113.800 117.615 -3.815 RESID 71 (S): C 175.900 175.900 175.348 0.552 RESID 71 (S): CA 56.170 56.170 60.014 -3.845 N HA C CA CB H RESID 15 (T): -6.332 ----- 0.002 -6.346 ----- ----- RESID 16 (T): -8.509 ----- ----- -3.941 ----- ----- RESID 17 (L): 0.035 ----- -5.198 -1.924 ----- ----- RESID 18 (V): -4.290 ----- ----- -3.522 ----- ----- RESID 19 (A): 2.203 ----- -7.068 -1.768 ----- ----- RESID 21 (S): -2.465 ----- -0.380 -2.894 ----- ----- RESID 22 (S): -3.765 ----- -0.228 -5.160 ----- ----- RESID 23 (F): -2.137 ----- -1.693 -1.441 ----- ----- RESID 24 (T): -2.508 ----- 2.169 -3.317 ----- ----- RESID 26 (V): -3.445 ----- -3.976 -2.529 ----- ----- RESID 27 (L): -2.330 ----- -3.767 -2.336 ----- ----- RESID 28 (V): -4.992 ----- -1.085 -1.831 ----- ----- RESID 29 (I): 2.197 ----- -3.549 -1.191 ----- ----- RESID 30 (L): -2.722 ----- -5.014 -1.347 ----- ----- RESID 31 (L): 1.291 ----- -5.662 -2.783 ----- ----- RESID 32 (G): 0.614 ----- -2.090 -1.971 ----- ----- RESID 33 (V): 0.042 ----- -2.220 -0.742 ----- ----- RESID 34 (V): 4.171 ----- -3.403 -0.367 ----- ----- RESID 35 (G): 0.016 ----- -3.273 -1.815 ----- ----- RESID 36 (L): -1.727 ----- -3.275 -1.466 ----- ----- RESID 37 (S): 2.897 ----- 0.764 -1.586 ----- ----- RESID 38 (A): -0.201 ----- -6.393 -1.655 ----- ----- RESID 39 (L): 2.184 ----- 0.007 -1.343 ----- ----- RESID 40 (T): -6.997 ----- -1.769 -2.433 ----- ----- RESID 41 (G): -0.438 ----- -0.684 0.975 ----- ----- RESID 42 (Y): -2.688 ----- -4.510 -2.175 ----- ----- RESID 43 (L): -3.754 ----- -4.115 -2.156 ----- ----- RESID 44 (D): -0.320 ----- 2.955 -2.213 ----- ----- RESID 45 (Y): -4.318 ----- -2.417 -3.765 ----- ----- RESID 46 (V): 0.192 ----- -0.064 -3.005 ----- ----- RESID 47 (L): -1.698 ----- -2.761 -0.471 ----- ----- RESID 48 (L): -4.377 ----- 0.418 -2.958 ----- ----- RESID 50 (A): -5.616 ----- 1.424 -0.533 ----- ----- RESID 51 (L): -1.584 ----- -3.002 -1.370 ----- ----- RESID 52 (A): -2.257 ----- -5.663 -1.181 ----- ----- RESID 53 (I): -1.852 ----- -2.710 0.001 ----- ----- RESID 54 (F): -1.825 ----- 1.061 -2.364 ----- ----- RESID 55 (I): 1.798 ----- -4.448 -1.853 ----- ----- RESID 56 (G): 1.259 ----- -3.302 -1.133 ----- ----- RESID 57 (L): -1.070 ----- -2.290 -0.819 ----- ----- RESID 58 (T): 0.501 ----- -2.154 -2.433 ----- ----- RESID 59 (I): 1.021 ----- -1.694 0.696 ----- ----- RESID 60 (Y): -0.671 ----- -1.215 -2.081 ----- ----- RESID 61 (A): 0.215 ----- -1.962 -2.273 ----- ----- RESID 62 (I): 0.744 ----- -4.685 1.737 ----- ----- RESID 63 (Q): -0.949 ----- -1.609 -2.442 ----- ----- RESID 64 (R): -0.790 ----- -2.569 -1.883 ----- ----- RESID 65 (K): 2.286 ----- -2.440 -2.042 ----- ----- RESID 66 (R): -0.306 ----- -4.965 -0.457 ----- ----- RESID 67 (Q): 0.339 ----- 0.049 -2.783 ----- ----- RESID 68 (A): ----- ----- -125.538 69.403 ----- ----- RESID 69 (D): -10.395 ----- -120.589 64.266 ----- ----- RESID 70 (A): 4.606 ----- -0.905 -1.580 ----- ----- RESID 71 (S): -3.815 ----- 0.552 -3.845 ----- ----- DATA CS_STAT_INFO N RMS: 3.263 ppm Count: 54 Average Difference: 1.368 +/- 2.990 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: 24.107 ppm Count: 53 Average Difference: 6.770 +/- 23.358 ppm DATA CS_STAT_INFO CA RMS: 12.967 ppm Count: 55 Average Difference: -0.554 +/- 13.075 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 109.571 -0.771 RESID 14 (G): C 174.100 174.100 175.833 -1.733 RESID 14 (G): CA 44.790 44.790 46.821 -2.031 RESID 15 (T): N 110.500 110.500 112.363 -1.863 RESID 15 (T): C 176.200 176.200 176.377 -0.177 RESID 15 (T): CA 60.370 60.370 64.766 -4.396 RESID 16 (T): N 110.400 110.400 114.352 -3.952 RESID 16 (T): CA 62.400 62.400 63.831 -1.431 RESID 17 (L): N 120.600 120.600 123.713 -3.113 RESID 17 (L): C 173.400 173.400 177.817 -4.417 RESID 17 (L): CA 55.360 55.360 57.479 -2.119 RESID 18 (V): N 115.800 115.800 117.773 -1.973 RESID 18 (V): CA 63.000 63.000 65.281 -2.280 RESID 19 (A): N 124.100 124.100 120.887 3.213 RESID 19 (A): C 172.500 172.500 178.841 -6.341 RESID 19 (A): CA 52.910 52.910 54.268 -1.358 RESID 21 (S): N 113.000 113.000 113.518 -0.518 RESID 21 (S): C 176.900 176.900 176.732 0.168 RESID 21 (S): CA 58.730 58.730 60.671 -1.941 RESID 22 (S): N 114.700 114.700 118.587 -3.887 RESID 22 (S): C 175.900 175.900 175.871 0.029 RESID 22 (S): CA 56.040 56.040 60.523 -4.483 RESID 23 (F): N 117.400 117.400 118.852 -1.452 RESID 23 (F): C 174.000 174.000 177.036 -3.036 RESID 23 (F): CA 55.850 55.850 59.165 -3.315 RESID 24 (T): N 115.600 115.600 117.090 -1.490 RESID 24 (T): C 175.800 175.800 174.383 1.417 RESID 24 (T): CA 64.650 64.650 68.959 -4.309 RESID 26 (V): N 113.300 113.300 117.695 -4.395 RESID 26 (V): C 173.900 173.900 178.329 -4.429 RESID 26 (V): CA 63.190 63.190 65.822 -2.632 RESID 27 (L): N 118.900 118.900 122.200 -3.300 RESID 27 (L): C 174.400 174.400 178.425 -4.025 RESID 27 (L): CA 55.680 55.680 58.251 -2.571 RESID 28 (V): N 114.200 114.200 119.694 -5.494 RESID 28 (V): C 177.100 177.100 178.120 -1.020 RESID 28 (V): CA 64.900 64.900 66.685 -1.785 RESID 29 (I): N 118.400 118.400 120.064 -1.664 RESID 29 (I): C 173.900 173.900 177.674 -3.774 RESID 29 (I): CA 63.300 63.300 63.045 0.255 RESID 30 (L): N 118.800 118.800 121.907 -3.107 RESID 30 (L): C 173.700 173.700 178.872 -5.172 RESID 30 (L): CA 56.750 56.750 58.291 -1.541 RESID 31 (L): N 118.600 118.600 117.925 0.675 RESID 31 (L): C 173.500 173.500 179.196 -5.696 RESID 31 (L): CA 54.580 54.580 57.729 -3.149 RESID 32 (G): N 108.100 108.100 107.772 0.328 RESID 32 (G): C 173.800 173.800 176.298 -2.498 RESID 32 (G): CA 45.260 45.260 47.368 -2.108 RESID 33 (V): N 121.100 121.100 122.447 -1.347 RESID 33 (V): C 175.400 175.400 178.035 -2.635 RESID 33 (V): CA 65.000 65.000 66.210 -1.210 RESID 34 (V): N 121.900 121.900 119.352 2.548 RESID 34 (V): C 174.600 174.600 178.450 -3.850 RESID 34 (V): CA 65.330 65.330 65.649 -0.319 RESID 35 (G): N 108.000 108.000 108.133 -0.133 RESID 35 (G): C 173.800 173.800 176.878 -3.078 RESID 35 (G): CA 45.260 45.260 47.181 -1.921 RESID 36 (L): N 120.300 120.300 122.157 -1.857 RESID 36 (L): C 176.000 176.000 178.909 -2.909 RESID 36 (L): CA 56.000 56.000 57.111 -1.111 RESID 37 (S): N 117.300 117.300 114.651 2.649 RESID 37 (S): C 177.300 177.300 176.746 0.554 RESID 37 (S): CA 59.640 59.640 61.485 -1.845 RESID 38 (A): N 125.400 125.400 125.483 -0.083 RESID 38 (A): C 173.000 173.000 179.315 -6.315 RESID 38 (A): CA 53.130 53.130 54.785 -1.655 RESID 39 (L): N 117.400 117.400 117.349 0.051 RESID 39 (L): C 178.100 178.100 177.783 0.317 RESID 39 (L): CA 55.300 55.300 56.972 -1.672 RESID 40 (T): N 103.800 103.800 107.701 -3.901 RESID 40 (T): C 173.100 173.100 175.610 -2.510 RESID 40 (T): CA 59.700 59.700 61.623 -1.923 RESID 41 (G): N 109.800 109.800 110.467 -0.667 RESID 41 (G): C 172.600 172.600 173.384 -0.784 RESID 41 (G): CA 45.460 45.460 44.638 0.822 RESID 42 (Y): N 118.700 118.700 121.982 -3.282 RESID 42 (Y): C 172.800 172.800 177.533 -4.733 RESID 42 (Y): CA 56.600 56.600 58.530 -1.930 RESID 43 (L): N 120.900 120.900 124.035 -3.135 RESID 43 (L): C 173.600 173.600 177.715 -4.115 RESID 43 (L): CA 55.750 55.750 57.768 -2.018 RESID 44 (D): N 116.400 116.400 117.264 -0.864 RESID 44 (D): C 181.400 181.400 178.364 3.036 RESID 44 (D): CA 54.400 54.400 56.180 -1.780 RESID 45 (Y): N 116.900 116.900 119.642 -2.742 RESID 45 (Y): C 174.100 174.100 176.308 -2.208 RESID 45 (Y): CA 55.800 55.800 59.556 -3.756 RESID 46 (V): N 114.700 114.700 119.053 -4.353 RESID 46 (V): C 175.800 175.800 175.577 0.223 RESID 46 (V): CA 60.390 60.390 62.229 -1.839 RESID 47 (L): N 120.200 120.200 121.120 -0.920 RESID 47 (L): C 175.800 175.800 178.435 -2.635 RESID 47 (L): CA 56.350 56.350 57.145 -0.795 RESID 48 (L): N 116.300 116.300 120.749 -4.449 RESID 48 (L): C 176.700 176.700 176.477 0.223 RESID 48 (L): CA 57.160 57.160 60.583 -3.423 RESID 50 (A): N 116.400 116.400 121.929 -5.529 RESID 50 (A): C 181.300 181.300 180.144 1.156 RESID 50 (A): CA 54.670 54.670 55.179 -0.509 RESID 51 (L): N 117.300 117.300 118.269 -0.969 RESID 51 (L): C 175.500 175.500 179.159 -3.659 RESID 51 (L): CA 55.870 55.870 57.639 -1.769 RESID 52 (A): N 120.300 120.300 122.525 -2.225 RESID 52 (A): C 174.300 174.300 179.872 -5.572 RESID 52 (A): CA 53.860 53.860 54.953 -1.093 RESID 53 (I): N 117.500 117.500 118.975 -1.475 RESID 53 (I): C 175.000 175.000 177.634 -2.634 RESID 53 (I): CA 64.650 64.650 65.077 -0.427 RESID 54 (F): N 119.100 119.100 118.049 1.051 RESID 54 (F): C 178.700 178.700 177.774 0.926 RESID 54 (F): CA 59.800 59.800 62.148 -2.348 RESID 55 (I): N 120.900 120.900 119.908 0.992 RESID 55 (I): C 173.300 173.300 178.225 -4.925 RESID 55 (I): CA 63.460 63.460 64.966 -1.506 RESID 56 (G): N 109.200 109.200 108.036 1.164 RESID 56 (G): C 172.700 172.700 176.091 -3.391 RESID 56 (G): CA 45.900 45.900 47.141 -1.240 RESID 57 (L): N 120.100 120.100 120.969 -0.869 RESID 57 (L): C 176.000 176.000 178.516 -2.516 RESID 57 (L): CA 56.220 56.220 57.121 -0.901 RESID 58 (T): N 116.700 116.700 116.566 0.134 RESID 58 (T): C 175.000 175.000 177.500 -2.500 RESID 58 (T): CA 64.610 64.610 66.830 -2.220 RESID 59 (I): N 120.500 120.500 121.325 -0.825 RESID 59 (I): C 175.300 175.300 177.643 -2.343 RESID 59 (I): CA 65.200 65.200 62.725 2.475 RESID 60 (Y): N 120.100 120.100 120.778 -0.678 RESID 60 (Y): C 175.200 175.200 176.623 -1.423 RESID 60 (Y): CA 59.300 59.300 61.618 -2.318 RESID 61 (A): N 122.500 122.500 121.779 0.721 RESID 61 (A): C 177.500 177.500 179.439 -1.939 RESID 61 (A): CA 53.220 53.220 55.049 -1.829 RESID 62 (I): N 118.500 118.500 117.263 1.237 RESID 62 (I): C 173.500 173.500 177.815 -4.315 RESID 62 (I): CA 64.110 64.110 63.704 0.406 RESID 63 (Q): N 119.700 119.700 119.611 0.089 RESID 63 (Q): C 176.100 176.100 178.016 -1.916 RESID 63 (Q): CA 56.500 56.500 59.197 -2.697 RESID 64 (R): N 118.900 118.900 119.456 -0.556 RESID 64 (R): C 176.200 176.200 178.420 -2.220 RESID 64 (R): CA 56.840 56.840 58.883 -2.043 RESID 65 (K): N 120.200 120.200 118.308 1.892 RESID 65 (K): C 176.100 176.100 177.911 -1.811 RESID 65 (K): CA 56.100 56.100 58.282 -2.182 RESID 66 (R): N 118.500 118.500 117.935 0.565 RESID 66 (R): C 173.600 173.600 178.524 -4.924 RESID 66 (R): CA 57.500 57.500 58.369 -0.869 RESID 67 (Q): N 117.900 117.900 115.696 2.204 RESID 67 (Q): C 177.500 177.500 177.686 -0.186 RESID 67 (Q): CA 55.600 55.600 57.581 -1.981 RESID 68 (A): C 51.630 51.630 177.024 -125.394 RESID 68 (A): CA 123.900 123.900 51.809 72.091 RESID 69 (D): N 105.000 105.000 122.125 -17.125 RESID 69 (D): C 53.960 53.960 177.976 -124.016 RESID 69 (D): CA 118.900 118.900 55.007 63.893 RESID 70 (A): N 125.500 125.500 123.134 2.366 RESID 70 (A): C 175.600 175.600 177.503 -1.903 RESID 70 (A): CA 50.600 50.600 53.616 -3.016 RESID 71 (S): N 113.800 113.800 114.235 -0.435 RESID 71 (S): C 175.900 175.900 172.596 3.304 RESID 71 (S): CA 56.170 56.170 58.018 -1.848 N HA C CA CB H RESID 15 (T): -1.863 ----- -0.177 -4.396 ----- ----- RESID 16 (T): -3.952 ----- ----- -1.431 ----- ----- RESID 17 (L): -3.113 ----- -4.417 -2.119 ----- ----- RESID 18 (V): -1.973 ----- ----- -2.280 ----- ----- RESID 19 (A): 3.213 ----- -6.341 -1.358 ----- ----- RESID 21 (S): -0.518 ----- 0.168 -1.941 ----- ----- RESID 22 (S): -3.887 ----- 0.029 -4.483 ----- ----- RESID 23 (F): -1.452 ----- -3.036 -3.315 ----- ----- RESID 24 (T): -1.490 ----- 1.417 -4.309 ----- ----- RESID 26 (V): -4.395 ----- -4.429 -2.632 ----- ----- RESID 27 (L): -3.300 ----- -4.025 -2.571 ----- ----- RESID 28 (V): -5.494 ----- -1.020 -1.785 ----- ----- RESID 29 (I): -1.664 ----- -3.774 0.255 ----- ----- RESID 30 (L): -3.107 ----- -5.172 -1.541 ----- ----- RESID 31 (L): 0.675 ----- -5.696 -3.149 ----- ----- RESID 32 (G): 0.328 ----- -2.498 -2.108 ----- ----- RESID 33 (V): -1.347 ----- -2.635 -1.210 ----- ----- RESID 34 (V): 2.548 ----- -3.850 -0.319 ----- ----- RESID 35 (G): -0.133 ----- -3.078 -1.921 ----- ----- RESID 36 (L): -1.857 ----- -2.909 -1.111 ----- ----- RESID 37 (S): 2.649 ----- 0.554 -1.845 ----- ----- RESID 38 (A): -0.083 ----- -6.315 -1.655 ----- ----- RESID 39 (L): 0.051 ----- 0.317 -1.672 ----- ----- RESID 40 (T): -3.901 ----- -2.510 -1.923 ----- ----- RESID 41 (G): -0.667 ----- -0.784 0.822 ----- ----- RESID 42 (Y): -3.282 ----- -4.733 -1.930 ----- ----- RESID 43 (L): -3.135 ----- -4.115 -2.018 ----- ----- RESID 44 (D): -0.864 ----- 3.036 -1.780 ----- ----- RESID 45 (Y): -2.742 ----- -2.208 -3.756 ----- ----- RESID 46 (V): -4.353 ----- 0.223 -1.839 ----- ----- RESID 47 (L): -0.920 ----- -2.635 -0.795 ----- ----- RESID 48 (L): -4.449 ----- 0.223 -3.423 ----- ----- RESID 50 (A): -5.529 ----- 1.156 -0.509 ----- ----- RESID 51 (L): -0.969 ----- -3.659 -1.769 ----- ----- RESID 52 (A): -2.225 ----- -5.572 -1.093 ----- ----- RESID 53 (I): -1.475 ----- -2.634 -0.427 ----- ----- RESID 54 (F): 1.051 ----- 0.926 -2.348 ----- ----- RESID 55 (I): 0.992 ----- -4.925 -1.506 ----- ----- RESID 56 (G): 1.164 ----- -3.391 -1.240 ----- ----- RESID 57 (L): -0.869 ----- -2.516 -0.901 ----- ----- RESID 58 (T): 0.134 ----- -2.500 -2.220 ----- ----- RESID 59 (I): -0.825 ----- -2.343 2.475 ----- ----- RESID 60 (Y): -0.678 ----- -1.423 -2.318 ----- ----- RESID 61 (A): 0.721 ----- -1.939 -1.829 ----- ----- RESID 62 (I): 1.237 ----- -4.315 0.406 ----- ----- RESID 63 (Q): 0.089 ----- -1.916 -2.697 ----- ----- RESID 64 (R): -0.556 ----- -2.220 -2.043 ----- ----- RESID 65 (K): 1.892 ----- -1.811 -2.182 ----- ----- RESID 66 (R): 0.565 ----- -4.924 -0.869 ----- ----- RESID 67 (Q): 2.204 ----- -0.186 -1.981 ----- ----- RESID 68 (A): ----- ----- -125.394 72.091 ----- ----- RESID 69 (D): -17.125 ----- -124.016 63.893 ----- ----- RESID 70 (A): 2.366 ----- -1.903 -3.016 ----- ----- RESID 71 (S): -0.435 ----- 3.304 -1.848 ----- ----- DATA CS_STAT_INFO N RMS: 3.316 ppm Count: 54 Average Difference: 1.361 +/- 3.052 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: 24.427 ppm Count: 53 Average Difference: 6.874 +/- 23.664 ppm DATA CS_STAT_INFO CA RMS: 13.165 ppm Count: 55 Average Difference: -0.736 +/- 13.265 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 109.756 -0.956 RESID 14 (G): C 174.100 174.100 175.403 -1.303 RESID 14 (G): CA 44.790 44.790 46.670 -1.880 RESID 15 (T): N 110.500 110.500 117.755 -7.255 RESID 15 (T): C 176.200 176.200 176.682 -0.482 RESID 15 (T): CA 60.370 60.370 66.376 -6.006 RESID 16 (T): N 110.400 110.400 115.703 -5.303 RESID 16 (T): CA 62.400 62.400 65.314 -2.914 RESID 17 (L): N 120.600 120.600 122.538 -1.938 RESID 17 (L): C 173.400 173.400 178.599 -5.199 RESID 17 (L): CA 55.360 55.360 57.572 -2.212 RESID 18 (V): N 115.800 115.800 117.487 -1.687 RESID 18 (V): CA 63.000 63.000 66.000 -3.000 RESID 19 (A): N 124.100 124.100 122.339 1.761 RESID 19 (A): C 172.500 172.500 179.320 -6.820 RESID 19 (A): CA 52.910 52.910 54.591 -1.681 RESID 21 (S): N 113.000 113.000 113.682 -0.682 RESID 21 (S): C 176.900 176.900 176.557 0.343 RESID 21 (S): CA 58.730 58.730 60.623 -1.893 RESID 22 (S): N 114.700 114.700 118.750 -4.050 RESID 22 (S): C 175.900 175.900 175.981 -0.081 RESID 22 (S): CA 56.040 56.040 61.002 -4.962 RESID 23 (F): N 117.400 117.400 119.628 -2.228 RESID 23 (F): C 174.000 174.000 177.096 -3.096 RESID 23 (F): CA 55.850 55.850 59.289 -3.439 RESID 24 (T): N 115.600 115.600 117.021 -1.421 RESID 24 (T): C 175.800 175.800 174.082 1.718 RESID 24 (T): CA 64.650 64.650 69.197 -4.547 RESID 26 (V): N 113.300 113.300 117.487 -4.187 RESID 26 (V): C 173.900 173.900 178.255 -4.355 RESID 26 (V): CA 63.190 63.190 65.300 -2.110 RESID 27 (L): N 118.900 118.900 122.113 -3.213 RESID 27 (L): C 174.400 174.400 178.276 -3.876 RESID 27 (L): CA 55.680 55.680 58.125 -2.445 RESID 28 (V): N 114.200 114.200 119.719 -5.519 RESID 28 (V): C 177.100 177.100 177.405 -0.305 RESID 28 (V): CA 64.900 64.900 66.509 -1.609 RESID 29 (I): N 118.400 118.400 119.456 -1.056 RESID 29 (I): C 173.900 173.900 177.127 -3.227 RESID 29 (I): CA 63.300 63.300 64.113 -0.813 RESID 30 (L): N 118.800 118.800 121.117 -2.317 RESID 30 (L): C 173.700 173.700 178.856 -5.156 RESID 30 (L): CA 56.750 56.750 57.877 -1.127 RESID 31 (L): N 118.600 118.600 119.757 -1.157 RESID 31 (L): C 173.500 173.500 178.888 -5.388 RESID 31 (L): CA 54.580 54.580 57.678 -3.098 RESID 32 (G): N 108.100 108.100 106.636 1.464 RESID 32 (G): C 173.800 173.800 176.155 -2.355 RESID 32 (G): CA 45.260 45.260 47.446 -2.186 RESID 33 (V): N 121.100 121.100 119.674 1.426 RESID 33 (V): C 175.400 175.400 177.821 -2.421 RESID 33 (V): CA 65.000 65.000 65.784 -0.784 RESID 34 (V): N 121.900 121.900 117.751 4.149 RESID 34 (V): C 174.600 174.600 178.148 -3.548 RESID 34 (V): CA 65.330 65.330 63.581 1.749 RESID 35 (G): N 108.000 108.000 108.964 -0.964 RESID 35 (G): C 173.800 173.800 176.658 -2.858 RESID 35 (G): CA 45.260 45.260 47.133 -1.873 RESID 36 (L): N 120.300 120.300 122.572 -2.272 RESID 36 (L): C 176.000 176.000 178.582 -2.582 RESID 36 (L): CA 56.000 56.000 57.333 -1.333 RESID 37 (S): N 117.300 117.300 115.057 2.243 RESID 37 (S): C 177.300 177.300 176.692 0.608 RESID 37 (S): CA 59.640 59.640 60.795 -1.155 RESID 38 (A): N 125.400 125.400 125.855 -0.455 RESID 38 (A): C 173.000 173.000 179.287 -6.287 RESID 38 (A): CA 53.130 53.130 54.660 -1.530 RESID 39 (L): N 117.400 117.400 117.368 0.032 RESID 39 (L): C 178.100 178.100 177.809 0.291 RESID 39 (L): CA 55.300 55.300 56.875 -1.575 RESID 40 (T): N 103.800 103.800 112.643 -8.843 RESID 40 (T): C 173.100 173.100 175.298 -2.198 RESID 40 (T): CA 59.700 59.700 62.365 -2.666 RESID 41 (G): N 109.800 109.800 109.561 0.239 RESID 41 (G): C 172.600 172.600 173.159 -0.559 RESID 41 (G): CA 45.460 45.460 44.486 0.974 RESID 42 (Y): N 118.700 118.700 121.888 -3.188 RESID 42 (Y): C 172.800 172.800 177.519 -4.719 RESID 42 (Y): CA 56.600 56.600 58.601 -2.001 RESID 43 (L): N 120.900 120.900 123.890 -2.990 RESID 43 (L): C 173.600 173.600 177.984 -4.384 RESID 43 (L): CA 55.750 55.750 57.569 -1.819 RESID 44 (D): N 116.400 116.400 117.936 -1.536 RESID 44 (D): C 181.400 181.400 178.167 3.233 RESID 44 (D): CA 54.400 54.400 55.941 -1.541 RESID 45 (Y): N 116.900 116.900 119.318 -2.418 RESID 45 (Y): C 174.100 174.100 176.143 -2.043 RESID 45 (Y): CA 55.800 55.800 59.457 -3.657 RESID 46 (V): N 114.700 114.700 119.773 -5.073 RESID 46 (V): C 175.800 175.800 175.508 0.292 RESID 46 (V): CA 60.390 60.390 61.991 -1.601 RESID 47 (L): N 120.200 120.200 121.674 -1.474 RESID 47 (L): C 175.800 175.800 178.373 -2.573 RESID 47 (L): CA 56.350 56.350 57.440 -1.090 RESID 48 (L): N 116.300 116.300 120.741 -4.441 RESID 48 (L): C 176.700 176.700 176.406 0.294 RESID 48 (L): CA 57.160 57.160 60.507 -3.347 RESID 50 (A): N 116.400 116.400 122.030 -5.630 RESID 50 (A): C 181.300 181.300 180.799 0.501 RESID 50 (A): CA 54.670 54.670 55.145 -0.475 RESID 51 (L): N 117.300 117.300 118.548 -1.248 RESID 51 (L): C 175.500 175.500 179.222 -3.722 RESID 51 (L): CA 55.870 55.870 57.257 -1.387 RESID 52 (A): N 120.300 120.300 122.475 -2.175 RESID 52 (A): C 174.300 174.300 179.927 -5.627 RESID 52 (A): CA 53.860 53.860 54.941 -1.081 RESID 53 (I): N 117.500 117.500 118.595 -1.095 RESID 53 (I): C 175.000 175.000 177.607 -2.607 RESID 53 (I): CA 64.650 64.650 65.057 -0.407 RESID 54 (F): N 119.100 119.100 118.061 1.039 RESID 54 (F): C 178.700 178.700 177.870 0.830 RESID 54 (F): CA 59.800 59.800 62.253 -2.453 RESID 55 (I): N 120.900 120.900 118.968 1.932 RESID 55 (I): C 173.300 173.300 178.440 -5.140 RESID 55 (I): CA 63.460 63.460 64.047 -0.587 RESID 56 (G): N 109.200 109.200 107.739 1.461 RESID 56 (G): C 172.700 172.700 176.492 -3.792 RESID 56 (G): CA 45.900 45.900 47.164 -1.264 RESID 57 (L): N 120.100 120.100 121.355 -1.255 RESID 57 (L): C 176.000 176.000 178.920 -2.920 RESID 57 (L): CA 56.220 56.220 57.233 -1.013 RESID 58 (T): N 116.700 116.700 116.665 0.035 RESID 58 (T): C 175.000 175.000 177.185 -2.185 RESID 58 (T): CA 64.610 64.610 67.038 -2.428 RESID 59 (I): N 120.500 120.500 121.854 -1.354 RESID 59 (I): C 175.300 175.300 177.255 -1.955 RESID 59 (I): CA 65.200 65.200 64.646 0.554 RESID 60 (Y): N 120.100 120.100 120.085 0.015 RESID 60 (Y): C 175.200 175.200 176.503 -1.303 RESID 60 (Y): CA 59.300 59.300 61.150 -1.849 RESID 61 (A): N 122.500 122.500 122.057 0.443 RESID 61 (A): C 177.500 177.500 179.470 -1.970 RESID 61 (A): CA 53.220 53.220 55.281 -2.061 RESID 62 (I): N 118.500 118.500 118.097 0.403 RESID 62 (I): C 173.500 173.500 177.196 -3.696 RESID 62 (I): CA 64.110 64.110 63.298 0.812 RESID 63 (Q): N 119.700 119.700 119.230 0.470 RESID 63 (Q): C 176.100 176.100 178.110 -2.010 RESID 63 (Q): CA 56.500 56.500 58.993 -2.493 RESID 64 (R): N 118.900 118.900 119.134 -0.234 RESID 64 (R): C 176.200 176.200 177.697 -1.497 RESID 64 (R): CA 56.840 56.840 60.012 -3.172 RESID 65 (K): N 120.200 120.200 117.248 2.952 RESID 65 (K): C 176.100 176.100 178.555 -2.455 RESID 65 (K): CA 56.100 56.100 58.514 -2.414 RESID 66 (R): N 118.500 118.500 118.098 0.402 RESID 66 (R): C 173.600 173.600 178.345 -4.745 RESID 66 (R): CA 57.500 57.500 58.488 -0.988 RESID 67 (Q): N 117.900 117.900 115.689 2.211 RESID 67 (Q): C 177.500 177.500 175.719 1.781 RESID 67 (Q): CA 55.600 55.600 57.053 -1.454 RESID 68 (A): C 51.630 51.630 177.804 -126.174 RESID 68 (A): CA 123.900 123.900 52.255 71.645 RESID 69 (D): N 105.000 105.000 123.372 -18.372 RESID 69 (D): C 53.960 53.960 177.200 -123.240 RESID 69 (D): CA 118.900 118.900 56.307 62.593 RESID 70 (A): N 125.500 125.500 121.507 3.993 RESID 70 (A): C 175.600 175.600 177.254 -1.654 RESID 70 (A): CA 50.600 50.600 51.581 -0.981 RESID 71 (S): N 113.800 113.800 115.307 -1.507 RESID 71 (S): C 175.900 175.900 173.912 1.988 RESID 71 (S): CA 56.170 56.170 58.859 -2.689 N HA C CA CB H RESID 15 (T): -7.255 ----- -0.482 -6.006 ----- ----- RESID 16 (T): -5.303 ----- ----- -2.914 ----- ----- RESID 17 (L): -1.938 ----- -5.199 -2.212 ----- ----- RESID 18 (V): -1.687 ----- ----- -3.000 ----- ----- RESID 19 (A): 1.761 ----- -6.820 -1.681 ----- ----- RESID 21 (S): -0.682 ----- 0.343 -1.893 ----- ----- RESID 22 (S): -4.050 ----- -0.081 -4.962 ----- ----- RESID 23 (F): -2.228 ----- -3.096 -3.439 ----- ----- RESID 24 (T): -1.421 ----- 1.718 -4.547 ----- ----- RESID 26 (V): -4.187 ----- -4.355 -2.110 ----- ----- RESID 27 (L): -3.213 ----- -3.876 -2.445 ----- ----- RESID 28 (V): -5.519 ----- -0.305 -1.609 ----- ----- RESID 29 (I): -1.056 ----- -3.227 -0.813 ----- ----- RESID 30 (L): -2.317 ----- -5.156 -1.127 ----- ----- RESID 31 (L): -1.157 ----- -5.388 -3.098 ----- ----- RESID 32 (G): 1.464 ----- -2.355 -2.186 ----- ----- RESID 33 (V): 1.426 ----- -2.421 -0.784 ----- ----- RESID 34 (V): 4.149 ----- -3.548 1.749 ----- ----- RESID 35 (G): -0.964 ----- -2.858 -1.873 ----- ----- RESID 36 (L): -2.272 ----- -2.582 -1.333 ----- ----- RESID 37 (S): 2.243 ----- 0.608 -1.155 ----- ----- RESID 38 (A): -0.455 ----- -6.287 -1.530 ----- ----- RESID 39 (L): 0.032 ----- 0.291 -1.575 ----- ----- RESID 40 (T): -8.843 ----- -2.198 -2.666 ----- ----- RESID 41 (G): 0.239 ----- -0.559 0.974 ----- ----- RESID 42 (Y): -3.188 ----- -4.719 -2.001 ----- ----- RESID 43 (L): -2.990 ----- -4.384 -1.819 ----- ----- RESID 44 (D): -1.536 ----- 3.233 -1.541 ----- ----- RESID 45 (Y): -2.418 ----- -2.043 -3.657 ----- ----- RESID 46 (V): -5.073 ----- 0.292 -1.601 ----- ----- RESID 47 (L): -1.474 ----- -2.573 -1.090 ----- ----- RESID 48 (L): -4.441 ----- 0.294 -3.347 ----- ----- RESID 50 (A): -5.630 ----- 0.501 -0.475 ----- ----- RESID 51 (L): -1.248 ----- -3.722 -1.387 ----- ----- RESID 52 (A): -2.175 ----- -5.627 -1.081 ----- ----- RESID 53 (I): -1.095 ----- -2.607 -0.407 ----- ----- RESID 54 (F): 1.039 ----- 0.830 -2.453 ----- ----- RESID 55 (I): 1.932 ----- -5.140 -0.587 ----- ----- RESID 56 (G): 1.461 ----- -3.792 -1.264 ----- ----- RESID 57 (L): -1.255 ----- -2.920 -1.013 ----- ----- RESID 58 (T): 0.035 ----- -2.185 -2.428 ----- ----- RESID 59 (I): -1.354 ----- -1.955 0.554 ----- ----- RESID 60 (Y): 0.015 ----- -1.303 -1.849 ----- ----- RESID 61 (A): 0.443 ----- -1.970 -2.061 ----- ----- RESID 62 (I): 0.403 ----- -3.696 0.812 ----- ----- RESID 63 (Q): 0.470 ----- -2.010 -2.493 ----- ----- RESID 64 (R): -0.234 ----- -1.497 -3.172 ----- ----- RESID 65 (K): 2.952 ----- -2.455 -2.414 ----- ----- RESID 66 (R): 0.402 ----- -4.745 -0.988 ----- ----- RESID 67 (Q): 2.211 ----- 1.781 -1.454 ----- ----- RESID 68 (A): ----- ----- -126.174 71.645 ----- ----- RESID 69 (D): -18.372 ----- -123.240 62.593 ----- ----- RESID 70 (A): 3.993 ----- -1.654 -0.981 ----- ----- RESID 71 (S): -1.507 ----- 1.988 -2.689 ----- ----- DATA CS_STAT_INFO N RMS: 3.818 ppm Count: 54 Average Difference: 1.534 +/- 3.529 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: 24.425 ppm Count: 53 Average Difference: 6.804 +/- 23.682 ppm DATA CS_STAT_INFO CA RMS: 13.023 ppm Count: 55 Average Difference: -0.677 +/- 13.125 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 109.376 -0.576 RESID 14 (G): C 174.100 174.100 175.611 -1.511 RESID 14 (G): CA 44.790 44.790 46.793 -2.003 RESID 15 (T): N 110.500 110.500 116.819 -6.319 RESID 15 (T): C 176.200 176.200 176.594 -0.394 RESID 15 (T): CA 60.370 60.370 65.836 -5.466 RESID 16 (T): N 110.400 110.400 117.155 -6.755 RESID 16 (T): CA 62.400 62.400 65.284 -2.884 RESID 17 (L): N 120.600 120.600 123.513 -2.913 RESID 17 (L): C 173.400 173.400 177.976 -4.576 RESID 17 (L): CA 55.360 55.360 57.597 -2.237 RESID 18 (V): N 115.800 115.800 117.278 -1.478 RESID 18 (V): CA 63.000 63.000 65.885 -2.885 RESID 19 (A): N 124.100 124.100 120.765 3.335 RESID 19 (A): C 172.500 172.500 179.003 -6.503 RESID 19 (A): CA 52.910 52.910 54.326 -1.416 RESID 21 (S): N 113.000 113.000 113.223 -0.223 RESID 21 (S): C 176.900 176.900 176.866 0.034 RESID 21 (S): CA 58.730 58.730 61.127 -2.397 RESID 22 (S): N 114.700 114.700 119.059 -4.359 RESID 22 (S): C 175.900 175.900 175.359 0.541 RESID 22 (S): CA 56.040 56.040 61.045 -5.005 RESID 23 (F): N 117.400 117.400 118.726 -1.326 RESID 23 (F): C 174.000 174.000 176.814 -2.814 RESID 23 (F): CA 55.850 55.850 59.335 -3.485 RESID 24 (T): N 115.600 115.600 116.972 -1.372 RESID 24 (T): C 175.800 175.800 174.051 1.749 RESID 24 (T): CA 64.650 64.650 69.311 -4.661 RESID 26 (V): N 113.300 113.300 117.623 -4.323 RESID 26 (V): C 173.900 173.900 178.211 -4.311 RESID 26 (V): CA 63.190 63.190 65.347 -2.157 RESID 27 (L): N 118.900 118.900 121.659 -2.759 RESID 27 (L): C 174.400 174.400 178.146 -3.746 RESID 27 (L): CA 55.680 55.680 58.212 -2.532 RESID 28 (V): N 114.200 114.200 119.677 -5.477 RESID 28 (V): C 177.100 177.100 177.387 -0.287 RESID 28 (V): CA 64.900 64.900 66.488 -1.588 RESID 29 (I): N 118.400 118.400 119.448 -1.048 RESID 29 (I): C 173.900 173.900 177.169 -3.269 RESID 29 (I): CA 63.300 63.300 64.131 -0.831 RESID 30 (L): N 118.800 118.800 120.968 -2.168 RESID 30 (L): C 173.700 173.700 178.887 -5.187 RESID 30 (L): CA 56.750 56.750 57.950 -1.200 RESID 31 (L): N 118.600 118.600 118.207 0.393 RESID 31 (L): C 173.500 173.500 178.940 -5.440 RESID 31 (L): CA 54.580 54.580 57.728 -3.148 RESID 32 (G): N 108.100 108.100 107.659 0.441 RESID 32 (G): C 173.800 173.800 176.066 -2.266 RESID 32 (G): CA 45.260 45.260 47.467 -2.207 RESID 33 (V): N 121.100 121.100 122.603 -1.503 RESID 33 (V): C 175.400 175.400 178.535 -3.135 RESID 33 (V): CA 65.000 65.000 66.011 -1.011 RESID 34 (V): N 121.900 121.900 120.053 1.847 RESID 34 (V): C 174.600 174.600 178.123 -3.523 RESID 34 (V): CA 65.330 65.330 65.572 -0.242 RESID 35 (G): N 108.000 108.000 107.693 0.307 RESID 35 (G): C 173.800 173.800 176.896 -3.096 RESID 35 (G): CA 45.260 45.260 47.106 -1.847 RESID 36 (L): N 120.300 120.300 122.233 -1.933 RESID 36 (L): C 176.000 176.000 179.169 -3.169 RESID 36 (L): CA 56.000 56.000 57.435 -1.435 RESID 37 (S): N 117.300 117.300 115.307 1.993 RESID 37 (S): C 177.300 177.300 176.308 0.992 RESID 37 (S): CA 59.640 59.640 61.622 -1.982 RESID 38 (A): N 125.400 125.400 125.504 -0.104 RESID 38 (A): C 173.000 173.000 179.086 -6.086 RESID 38 (A): CA 53.130 53.130 54.843 -1.713 RESID 39 (L): N 117.400 117.400 115.750 1.650 RESID 39 (L): C 178.100 178.100 178.259 -0.159 RESID 39 (L): CA 55.300 55.300 56.809 -1.509 RESID 40 (T): N 103.800 103.800 107.478 -3.678 RESID 40 (T): C 173.100 173.100 175.565 -2.465 RESID 40 (T): CA 59.700 59.700 61.768 -2.068 RESID 41 (G): N 109.800 109.800 110.501 -0.701 RESID 41 (G): C 172.600 172.600 173.498 -0.898 RESID 41 (G): CA 45.460 45.460 44.519 0.941 RESID 42 (Y): N 118.700 118.700 121.955 -3.255 RESID 42 (Y): C 172.800 172.800 177.521 -4.721 RESID 42 (Y): CA 56.600 56.600 58.508 -1.908 RESID 43 (L): N 120.900 120.900 124.087 -3.187 RESID 43 (L): C 173.600 173.600 178.047 -4.447 RESID 43 (L): CA 55.750 55.750 57.571 -1.821 RESID 44 (D): N 116.400 116.400 117.887 -1.487 RESID 44 (D): C 181.400 181.400 178.208 3.192 RESID 44 (D): CA 54.400 54.400 55.966 -1.566 RESID 45 (Y): N 116.900 116.900 118.857 -1.957 RESID 45 (Y): C 174.100 174.100 176.125 -2.025 RESID 45 (Y): CA 55.800 55.800 59.555 -3.755 RESID 46 (V): N 114.700 114.700 119.008 -4.308 RESID 46 (V): C 175.800 175.800 175.574 0.226 RESID 46 (V): CA 60.390 60.390 62.186 -1.796 RESID 47 (L): N 120.200 120.200 121.448 -1.248 RESID 47 (L): C 175.800 175.800 178.259 -2.459 RESID 47 (L): CA 56.350 56.350 57.337 -0.987 RESID 48 (L): N 116.300 116.300 120.552 -4.252 RESID 48 (L): C 176.700 176.700 176.756 -0.056 RESID 48 (L): CA 57.160 57.160 59.908 -2.748 RESID 50 (A): N 116.400 116.400 121.936 -5.536 RESID 50 (A): C 181.300 181.300 180.157 1.143 RESID 50 (A): CA 54.670 54.670 55.184 -0.514 RESID 51 (L): N 117.300 117.300 118.234 -0.934 RESID 51 (L): C 175.500 175.500 179.175 -3.675 RESID 51 (L): CA 55.870 55.870 57.632 -1.762 RESID 52 (A): N 120.300 120.300 122.630 -2.330 RESID 52 (A): C 174.300 174.300 179.982 -5.682 RESID 52 (A): CA 53.860 53.860 55.038 -1.178 RESID 53 (I): N 117.500 117.500 118.638 -1.138 RESID 53 (I): C 175.000 175.000 177.734 -2.734 RESID 53 (I): CA 64.650 64.650 64.659 -0.009 RESID 54 (F): N 119.100 119.100 118.318 0.782 RESID 54 (F): C 178.700 178.700 178.131 0.569 RESID 54 (F): CA 59.800 59.800 62.282 -2.482 RESID 55 (I): N 120.900 120.900 120.222 0.678 RESID 55 (I): C 173.300 173.300 178.381 -5.081 RESID 55 (I): CA 63.460 63.460 65.082 -1.622 RESID 56 (G): N 109.200 109.200 108.168 1.032 RESID 56 (G): C 172.700 172.700 176.260 -3.560 RESID 56 (G): CA 45.900 45.900 47.211 -1.311 RESID 57 (L): N 120.100 120.100 121.648 -1.548 RESID 57 (L): C 176.000 176.000 179.091 -3.091 RESID 57 (L): CA 56.220 56.220 57.496 -1.276 RESID 58 (T): N 116.700 116.700 115.021 1.679 RESID 58 (T): C 175.000 175.000 177.530 -2.530 RESID 58 (T): CA 64.610 64.610 66.403 -1.793 RESID 59 (I): N 120.500 120.500 122.434 -1.934 RESID 59 (I): C 175.300 175.300 177.669 -2.369 RESID 59 (I): CA 65.200 65.200 64.521 0.679 RESID 60 (Y): N 120.100 120.100 120.568 -0.468 RESID 60 (Y): C 175.200 175.200 176.789 -1.589 RESID 60 (Y): CA 59.300 59.300 60.893 -1.593 RESID 61 (A): N 122.500 122.500 121.833 0.667 RESID 61 (A): C 177.500 177.500 179.425 -1.925 RESID 61 (A): CA 53.220 53.220 55.100 -1.880 RESID 62 (I): N 118.500 118.500 117.614 0.886 RESID 62 (I): C 173.500 173.500 177.437 -3.937 RESID 62 (I): CA 64.110 64.110 63.620 0.490 RESID 63 (Q): N 119.700 119.700 120.506 -0.806 RESID 63 (Q): C 176.100 176.100 177.692 -1.592 RESID 63 (Q): CA 56.500 56.500 59.495 -2.995 RESID 64 (R): N 118.900 118.900 119.189 -0.289 RESID 64 (R): C 176.200 176.200 178.842 -2.642 RESID 64 (R): CA 56.840 56.840 59.428 -2.588 RESID 65 (K): N 120.200 120.200 117.861 2.339 RESID 65 (K): C 176.100 176.100 178.482 -2.382 RESID 65 (K): CA 56.100 56.100 59.232 -3.132 RESID 66 (R): N 118.500 118.500 119.189 -0.689 RESID 66 (R): C 173.600 173.600 178.708 -5.108 RESID 66 (R): CA 57.500 57.500 58.855 -1.355 RESID 67 (Q): N 117.900 117.900 118.198 -0.298 RESID 67 (Q): C 177.500 177.500 177.754 -0.254 RESID 67 (Q): CA 55.600 55.600 57.910 -2.310 RESID 68 (A): C 51.630 51.630 176.375 -124.745 RESID 68 (A): CA 123.900 123.900 51.213 72.687 RESID 69 (D): N 105.000 105.000 120.429 -15.429 RESID 69 (D): C 53.960 53.960 175.385 -121.425 RESID 69 (D): CA 118.900 118.900 54.818 64.082 RESID 70 (A): N 125.500 125.500 126.792 -1.292 RESID 70 (A): C 175.600 175.600 177.539 -1.939 RESID 70 (A): CA 50.600 50.600 52.335 -1.735 RESID 71 (S): N 113.800 113.800 117.515 -3.715 RESID 71 (S): C 175.900 175.900 174.997 0.903 RESID 71 (S): CA 56.170 56.170 57.940 -1.770 N HA C CA CB H RESID 15 (T): -6.319 ----- -0.394 -5.466 ----- ----- RESID 16 (T): -6.755 ----- ----- -2.884 ----- ----- RESID 17 (L): -2.913 ----- -4.576 -2.237 ----- ----- RESID 18 (V): -1.478 ----- ----- -2.885 ----- ----- RESID 19 (A): 3.335 ----- -6.503 -1.416 ----- ----- RESID 21 (S): -0.223 ----- 0.034 -2.397 ----- ----- RESID 22 (S): -4.359 ----- 0.541 -5.005 ----- ----- RESID 23 (F): -1.326 ----- -2.814 -3.485 ----- ----- RESID 24 (T): -1.372 ----- 1.749 -4.661 ----- ----- RESID 26 (V): -4.323 ----- -4.311 -2.157 ----- ----- RESID 27 (L): -2.759 ----- -3.746 -2.532 ----- ----- RESID 28 (V): -5.477 ----- -0.287 -1.588 ----- ----- RESID 29 (I): -1.048 ----- -3.269 -0.831 ----- ----- RESID 30 (L): -2.168 ----- -5.187 -1.200 ----- ----- RESID 31 (L): 0.393 ----- -5.440 -3.148 ----- ----- RESID 32 (G): 0.441 ----- -2.266 -2.207 ----- ----- RESID 33 (V): -1.503 ----- -3.135 -1.011 ----- ----- RESID 34 (V): 1.847 ----- -3.523 -0.242 ----- ----- RESID 35 (G): 0.307 ----- -3.096 -1.847 ----- ----- RESID 36 (L): -1.933 ----- -3.169 -1.435 ----- ----- RESID 37 (S): 1.993 ----- 0.992 -1.982 ----- ----- RESID 38 (A): -0.104 ----- -6.086 -1.713 ----- ----- RESID 39 (L): 1.650 ----- -0.159 -1.509 ----- ----- RESID 40 (T): -3.678 ----- -2.465 -2.068 ----- ----- RESID 41 (G): -0.701 ----- -0.898 0.941 ----- ----- RESID 42 (Y): -3.255 ----- -4.721 -1.908 ----- ----- RESID 43 (L): -3.187 ----- -4.447 -1.821 ----- ----- RESID 44 (D): -1.487 ----- 3.192 -1.566 ----- ----- RESID 45 (Y): -1.957 ----- -2.025 -3.755 ----- ----- RESID 46 (V): -4.308 ----- 0.226 -1.796 ----- ----- RESID 47 (L): -1.248 ----- -2.459 -0.987 ----- ----- RESID 48 (L): -4.252 ----- -0.056 -2.748 ----- ----- RESID 50 (A): -5.536 ----- 1.143 -0.514 ----- ----- RESID 51 (L): -0.934 ----- -3.675 -1.762 ----- ----- RESID 52 (A): -2.330 ----- -5.682 -1.178 ----- ----- RESID 53 (I): -1.138 ----- -2.734 -0.009 ----- ----- RESID 54 (F): 0.782 ----- 0.569 -2.482 ----- ----- RESID 55 (I): 0.678 ----- -5.081 -1.622 ----- ----- RESID 56 (G): 1.032 ----- -3.560 -1.311 ----- ----- RESID 57 (L): -1.548 ----- -3.091 -1.276 ----- ----- RESID 58 (T): 1.679 ----- -2.530 -1.793 ----- ----- RESID 59 (I): -1.934 ----- -2.369 0.679 ----- ----- RESID 60 (Y): -0.468 ----- -1.589 -1.593 ----- ----- RESID 61 (A): 0.667 ----- -1.925 -1.880 ----- ----- RESID 62 (I): 0.886 ----- -3.937 0.490 ----- ----- RESID 63 (Q): -0.806 ----- -1.592 -2.995 ----- ----- RESID 64 (R): -0.289 ----- -2.642 -2.588 ----- ----- RESID 65 (K): 2.339 ----- -2.382 -3.132 ----- ----- RESID 66 (R): -0.689 ----- -5.108 -1.355 ----- ----- RESID 67 (Q): -0.298 ----- -0.254 -2.310 ----- ----- RESID 68 (A): ----- ----- -124.745 72.687 ----- ----- RESID 69 (D): -15.429 ----- -121.425 64.082 ----- ----- RESID 70 (A): -1.292 ----- -1.939 -1.735 ----- ----- RESID 71 (S): -3.715 ----- 0.903 -1.770 ----- ----- DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 54 Average Difference: 1.613 +/- 2.942 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: 24.114 ppm Count: 53 Average Difference: 6.858 +/- 23.340 ppm DATA CS_STAT_INFO CA RMS: 13.256 ppm Count: 55 Average Difference: -0.638 +/- 13.362 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 108.657 0.143 RESID 14 (G): C 174.100 174.100 175.618 -1.518 RESID 14 (G): CA 44.790 44.790 46.881 -2.091 RESID 15 (T): N 110.500 110.500 117.039 -6.539 RESID 15 (T): C 176.200 176.200 176.681 -0.481 RESID 15 (T): CA 60.370 60.370 66.291 -5.921 RESID 16 (T): N 110.400 110.400 114.931 -4.531 RESID 16 (T): CA 62.400 62.400 65.125 -2.725 RESID 17 (L): N 120.600 120.600 122.156 -1.556 RESID 17 (L): C 173.400 173.400 179.213 -5.813 RESID 17 (L): CA 55.360 55.360 57.670 -2.310 RESID 18 (V): N 115.800 115.800 117.017 -1.217 RESID 18 (V): CA 63.000 63.000 65.505 -2.505 RESID 19 (A): N 124.100 124.100 121.886 2.214 RESID 19 (A): C 172.500 172.500 179.217 -6.717 RESID 19 (A): CA 52.910 52.910 54.365 -1.455 RESID 21 (S): N 113.000 113.000 113.480 -0.480 RESID 21 (S): C 176.900 176.900 176.348 0.552 RESID 21 (S): CA 58.730 58.730 60.757 -2.027 RESID 22 (S): N 114.700 114.700 118.357 -3.657 RESID 22 (S): C 175.900 175.900 175.798 0.102 RESID 22 (S): CA 56.040 56.040 60.618 -4.578 RESID 23 (F): N 117.400 117.400 120.226 -2.826 RESID 23 (F): C 174.000 174.000 176.882 -2.882 RESID 23 (F): CA 55.850 55.850 59.364 -3.514 RESID 24 (T): N 115.600 115.600 116.949 -1.349 RESID 24 (T): C 175.800 175.800 173.956 1.844 RESID 24 (T): CA 64.650 64.650 68.949 -4.299 RESID 26 (V): N 113.300 113.300 115.703 -2.403 RESID 26 (V): C 173.900 173.900 177.982 -4.082 RESID 26 (V): CA 63.190 63.190 65.082 -1.892 RESID 27 (L): N 118.900 118.900 121.733 -2.833 RESID 27 (L): C 174.400 174.400 178.366 -3.966 RESID 27 (L): CA 55.680 55.680 57.879 -2.199 RESID 28 (V): N 114.200 114.200 119.783 -5.583 RESID 28 (V): C 177.100 177.100 177.499 -0.399 RESID 28 (V): CA 64.900 64.900 66.817 -1.917 RESID 29 (I): N 118.400 118.400 118.763 -0.363 RESID 29 (I): C 173.900 173.900 177.562 -3.662 RESID 29 (I): CA 63.300 63.300 64.809 -1.509 RESID 30 (L): N 118.800 118.800 120.997 -2.197 RESID 30 (L): C 173.700 173.700 178.808 -5.108 RESID 30 (L): CA 56.750 56.750 58.072 -1.322 RESID 31 (L): N 118.600 118.600 118.414 0.186 RESID 31 (L): C 173.500 173.500 179.064 -5.564 RESID 31 (L): CA 54.580 54.580 58.063 -3.483 RESID 32 (G): N 108.100 108.100 107.414 0.686 RESID 32 (G): C 173.800 173.800 176.127 -2.327 RESID 32 (G): CA 45.260 45.260 47.355 -2.095 RESID 33 (V): N 121.100 121.100 122.290 -1.190 RESID 33 (V): C 175.400 175.400 178.025 -2.625 RESID 33 (V): CA 65.000 65.000 66.099 -1.099 RESID 34 (V): N 121.900 121.900 119.487 2.413 RESID 34 (V): C 174.600 174.600 178.395 -3.795 RESID 34 (V): CA 65.330 65.330 65.832 -0.502 RESID 35 (G): N 108.000 108.000 108.003 -0.003 RESID 35 (G): C 173.800 173.800 177.081 -3.281 RESID 35 (G): CA 45.260 45.260 47.253 -1.993 RESID 36 (L): N 120.300 120.300 122.445 -2.145 RESID 36 (L): C 176.000 176.000 179.194 -3.194 RESID 36 (L): CA 56.000 56.000 57.382 -1.382 RESID 37 (S): N 117.300 117.300 114.743 2.557 RESID 37 (S): C 177.300 177.300 176.575 0.725 RESID 37 (S): CA 59.640 59.640 60.951 -1.311 RESID 38 (A): N 125.400 125.400 125.953 -0.553 RESID 38 (A): C 173.000 173.000 179.426 -6.426 RESID 38 (A): CA 53.130 53.130 54.657 -1.527 RESID 39 (L): N 117.400 117.400 117.320 0.080 RESID 39 (L): C 178.100 178.100 177.786 0.314 RESID 39 (L): CA 55.300 55.300 56.958 -1.658 RESID 40 (T): N 103.800 103.800 107.603 -3.803 RESID 40 (T): C 173.100 173.100 175.578 -2.478 RESID 40 (T): CA 59.700 59.700 61.576 -1.876 RESID 41 (G): N 109.800 109.800 110.443 -0.643 RESID 41 (G): C 172.600 172.600 173.409 -0.809 RESID 41 (G): CA 45.460 45.460 44.622 0.838 RESID 42 (Y): N 118.700 118.700 122.111 -3.411 RESID 42 (Y): C 172.800 172.800 177.365 -4.565 RESID 42 (Y): CA 56.600 56.600 58.762 -2.162 RESID 43 (L): N 120.900 120.900 124.516 -3.616 RESID 43 (L): C 173.600 173.600 177.392 -3.792 RESID 43 (L): CA 55.750 55.750 57.919 -2.168 RESID 44 (D): N 116.400 116.400 117.262 -0.862 RESID 44 (D): C 181.400 181.400 178.672 2.728 RESID 44 (D): CA 54.400 54.400 56.484 -2.084 RESID 45 (Y): N 116.900 116.900 119.671 -2.771 RESID 45 (Y): C 174.100 174.100 176.264 -2.164 RESID 45 (Y): CA 55.800 55.800 59.596 -3.796 RESID 46 (V): N 114.700 114.700 119.094 -4.394 RESID 46 (V): C 175.800 175.800 175.287 0.513 RESID 46 (V): CA 60.390 60.390 61.967 -1.577 RESID 47 (L): N 120.200 120.200 121.055 -0.855 RESID 47 (L): C 175.800 175.800 178.199 -2.399 RESID 47 (L): CA 56.350 56.350 57.250 -0.900 RESID 48 (L): N 116.300 116.300 120.890 -4.590 RESID 48 (L): C 176.700 176.700 176.729 -0.029 RESID 48 (L): CA 57.160 57.160 59.710 -2.550 RESID 50 (A): N 116.400 116.400 121.923 -5.523 RESID 50 (A): C 181.300 181.300 179.930 1.370 RESID 50 (A): CA 54.670 54.670 55.212 -0.542 RESID 51 (L): N 117.300 117.300 118.914 -1.614 RESID 51 (L): C 175.500 175.500 178.456 -2.956 RESID 51 (L): CA 55.870 55.870 57.341 -1.471 RESID 52 (A): N 120.300 120.300 122.229 -1.929 RESID 52 (A): C 174.300 174.300 179.943 -5.643 RESID 52 (A): CA 53.860 53.860 54.915 -1.055 RESID 53 (I): N 117.500 117.500 119.170 -1.670 RESID 53 (I): C 175.000 175.000 177.588 -2.588 RESID 53 (I): CA 64.650 64.650 64.907 -0.257 RESID 54 (F): N 119.100 119.100 117.787 1.313 RESID 54 (F): C 178.700 178.700 177.832 0.868 RESID 54 (F): CA 59.800 59.800 61.759 -1.959 RESID 55 (I): N 120.900 120.900 120.588 0.312 RESID 55 (I): C 173.300 173.300 177.715 -4.415 RESID 55 (I): CA 63.460 63.460 64.114 -0.654 RESID 56 (G): N 109.200 109.200 107.796 1.404 RESID 56 (G): C 172.700 172.700 176.184 -3.484 RESID 56 (G): CA 45.900 45.900 47.276 -1.376 RESID 57 (L): N 120.100 120.100 121.322 -1.222 RESID 57 (L): C 176.000 176.000 178.899 -2.899 RESID 57 (L): CA 56.220 56.220 57.209 -0.988 RESID 58 (T): N 116.700 116.700 116.568 0.132 RESID 58 (T): C 175.000 175.000 177.172 -2.172 RESID 58 (T): CA 64.610 64.610 66.958 -2.348 RESID 59 (I): N 120.500 120.500 121.875 -1.375 RESID 59 (I): C 175.300 175.300 177.274 -1.974 RESID 59 (I): CA 65.200 65.200 64.592 0.608 RESID 60 (Y): N 120.100 120.100 120.198 -0.098 RESID 60 (Y): C 175.200 175.200 176.414 -1.214 RESID 60 (Y): CA 59.300 59.300 61.342 -2.042 RESID 61 (A): N 122.500 122.500 121.764 0.736 RESID 61 (A): C 177.500 177.500 179.523 -2.023 RESID 61 (A): CA 53.220 53.220 55.080 -1.860 RESID 62 (I): N 118.500 118.500 116.633 1.867 RESID 62 (I): C 173.500 173.500 177.912 -4.412 RESID 62 (I): CA 64.110 64.110 62.229 1.881 RESID 63 (Q): N 119.700 119.700 119.188 0.512 RESID 63 (Q): C 176.100 176.100 178.093 -1.993 RESID 63 (Q): CA 56.500 56.500 58.684 -2.184 RESID 64 (R): N 118.900 118.900 119.576 -0.676 RESID 64 (R): C 176.200 176.200 178.590 -2.390 RESID 64 (R): CA 56.840 56.840 59.764 -2.924 RESID 65 (K): N 120.200 120.200 117.153 3.047 RESID 65 (K): C 176.100 176.100 178.160 -2.060 RESID 65 (K): CA 56.100 56.100 58.766 -2.666 RESID 66 (R): N 118.500 118.500 117.789 0.711 RESID 66 (R): C 173.600 173.600 178.408 -4.808 RESID 66 (R): CA 57.500 57.500 58.069 -0.569 RESID 67 (Q): N 117.900 117.900 116.963 0.937 RESID 67 (Q): C 177.500 177.500 177.647 -0.147 RESID 67 (Q): CA 55.600 55.600 58.501 -2.901 RESID 68 (A): C 51.630 51.630 176.681 -125.051 RESID 68 (A): CA 123.900 123.900 53.759 70.141 RESID 69 (D): N 105.000 105.000 118.566 -13.566 RESID 69 (D): C 53.960 53.960 176.384 -122.424 RESID 69 (D): CA 118.900 118.900 55.228 63.672 RESID 70 (A): N 125.500 125.500 121.972 3.528 RESID 70 (A): C 175.600 175.600 177.504 -1.904 RESID 70 (A): CA 50.600 50.600 53.546 -2.946 RESID 71 (S): N 113.800 113.800 113.415 0.385 RESID 71 (S): C 175.900 175.900 174.495 1.405 RESID 71 (S): CA 56.170 56.170 58.039 -1.869 N HA C CA CB H RESID 15 (T): -6.539 ----- -0.481 -5.921 ----- ----- RESID 16 (T): -4.531 ----- ----- -2.725 ----- ----- RESID 17 (L): -1.556 ----- -5.813 -2.310 ----- ----- RESID 18 (V): -1.217 ----- ----- -2.505 ----- ----- RESID 19 (A): 2.214 ----- -6.717 -1.455 ----- ----- RESID 21 (S): -0.480 ----- 0.552 -2.027 ----- ----- RESID 22 (S): -3.657 ----- 0.102 -4.578 ----- ----- RESID 23 (F): -2.826 ----- -2.882 -3.514 ----- ----- RESID 24 (T): -1.349 ----- 1.844 -4.299 ----- ----- RESID 26 (V): -2.403 ----- -4.082 -1.892 ----- ----- RESID 27 (L): -2.833 ----- -3.966 -2.199 ----- ----- RESID 28 (V): -5.583 ----- -0.399 -1.917 ----- ----- RESID 29 (I): -0.363 ----- -3.662 -1.509 ----- ----- RESID 30 (L): -2.197 ----- -5.108 -1.322 ----- ----- RESID 31 (L): 0.186 ----- -5.564 -3.483 ----- ----- RESID 32 (G): 0.686 ----- -2.327 -2.095 ----- ----- RESID 33 (V): -1.190 ----- -2.625 -1.099 ----- ----- RESID 34 (V): 2.413 ----- -3.795 -0.502 ----- ----- RESID 35 (G): -0.003 ----- -3.281 -1.993 ----- ----- RESID 36 (L): -2.145 ----- -3.194 -1.382 ----- ----- RESID 37 (S): 2.557 ----- 0.725 -1.311 ----- ----- RESID 38 (A): -0.553 ----- -6.426 -1.527 ----- ----- RESID 39 (L): 0.080 ----- 0.314 -1.658 ----- ----- RESID 40 (T): -3.803 ----- -2.478 -1.876 ----- ----- RESID 41 (G): -0.643 ----- -0.809 0.838 ----- ----- RESID 42 (Y): -3.411 ----- -4.565 -2.162 ----- ----- RESID 43 (L): -3.616 ----- -3.792 -2.168 ----- ----- RESID 44 (D): -0.862 ----- 2.728 -2.084 ----- ----- RESID 45 (Y): -2.771 ----- -2.164 -3.796 ----- ----- RESID 46 (V): -4.394 ----- 0.513 -1.577 ----- ----- RESID 47 (L): -0.855 ----- -2.399 -0.900 ----- ----- RESID 48 (L): -4.590 ----- -0.029 -2.550 ----- ----- RESID 50 (A): -5.523 ----- 1.370 -0.542 ----- ----- RESID 51 (L): -1.614 ----- -2.956 -1.471 ----- ----- RESID 52 (A): -1.929 ----- -5.643 -1.055 ----- ----- RESID 53 (I): -1.670 ----- -2.588 -0.257 ----- ----- RESID 54 (F): 1.313 ----- 0.868 -1.959 ----- ----- RESID 55 (I): 0.312 ----- -4.415 -0.654 ----- ----- RESID 56 (G): 1.404 ----- -3.484 -1.376 ----- ----- RESID 57 (L): -1.222 ----- -2.899 -0.988 ----- ----- RESID 58 (T): 0.132 ----- -2.172 -2.348 ----- ----- RESID 59 (I): -1.375 ----- -1.974 0.608 ----- ----- RESID 60 (Y): -0.098 ----- -1.214 -2.042 ----- ----- RESID 61 (A): 0.736 ----- -2.023 -1.860 ----- ----- RESID 62 (I): 1.867 ----- -4.412 1.881 ----- ----- RESID 63 (Q): 0.512 ----- -1.993 -2.184 ----- ----- RESID 64 (R): -0.676 ----- -2.390 -2.924 ----- ----- RESID 65 (K): 3.047 ----- -2.060 -2.666 ----- ----- RESID 66 (R): 0.711 ----- -4.808 -0.569 ----- ----- RESID 67 (Q): 0.937 ----- -0.147 -2.901 ----- ----- RESID 68 (A): ----- ----- -125.051 70.141 ----- ----- RESID 69 (D): -13.566 ----- -122.424 63.672 ----- ----- RESID 70 (A): 3.528 ----- -1.904 -2.946 ----- ----- RESID 71 (S): 0.385 ----- 1.405 -1.869 ----- ----- DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 54 Average Difference: 1.276 +/- 2.831 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: 24.239 ppm Count: 53 Average Difference: 6.834 +/- 23.478 ppm DATA CS_STAT_INFO CA RMS: 12.967 ppm Count: 55 Average Difference: -0.620 +/- 13.072 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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 14 (G): N 108.800 108.800 110.095 -1.295 RESID 14 (G): C 174.100 174.100 175.613 -1.513 RESID 14 (G): CA 44.790 44.790 46.911 -2.121 RESID 15 (T): N 110.500 110.500 115.411 -4.911 RESID 15 (T): C 176.200 176.200 176.789 -0.589 RESID 15 (T): CA 60.370 60.370 65.662 -5.292 RESID 16 (T): N 110.400 110.400 115.008 -4.608 RESID 16 (T): CA 62.400 62.400 64.964 -2.564 RESID 17 (L): N 120.600 120.600 122.673 -2.073 RESID 17 (L): C 173.400 173.400 179.297 -5.897 RESID 17 (L): CA 55.360 55.360 57.562 -2.202 RESID 18 (V): N 115.800 115.800 119.324 -3.524 RESID 18 (V): CA 63.000 63.000 66.387 -3.387 RESID 19 (A): N 124.100 124.100 121.112 2.988 RESID 19 (A): C 172.500 172.500 178.948 -6.448 RESID 19 (A): CA 52.910 52.910 54.488 -1.578 RESID 21 (S): N 113.000 113.000 112.920 0.080 RESID 21 (S): C 176.900 176.900 176.473 0.427 RESID 21 (S): CA 58.730 58.730 60.567 -1.837 RESID 22 (S): N 114.700 114.700 118.891 -4.191 RESID 22 (S): C 175.900 175.900 175.875 0.025 RESID 22 (S): CA 56.040 56.040 60.984 -4.944 RESID 23 (F): N 117.400 117.400 119.920 -2.520 RESID 23 (F): C 174.000 174.000 176.738 -2.738 RESID 23 (F): CA 55.850 55.850 59.176 -3.326 RESID 24 (T): N 115.600 115.600 116.579 -0.979 RESID 24 (T): C 175.800 175.800 173.862 1.938 RESID 24 (T): CA 64.650 64.650 69.219 -4.569 RESID 26 (V): N 113.300 113.300 117.810 -4.510 RESID 26 (V): C 173.900 173.900 178.219 -4.319 RESID 26 (V): CA 63.190 63.190 65.384 -2.194 RESID 27 (L): N 118.900 118.900 122.244 -3.344 RESID 27 (L): C 174.400 174.400 178.324 -3.924 RESID 27 (L): CA 55.680 55.680 57.893 -2.213 RESID 28 (V): N 114.200 114.200 120.077 -5.877 RESID 28 (V): C 177.100 177.100 177.387 -0.287 RESID 28 (V): CA 64.900 64.900 66.931 -2.031 RESID 29 (I): N 118.400 118.400 116.629 1.771 RESID 29 (I): C 173.900 173.900 177.347 -3.447 RESID 29 (I): CA 63.300 63.300 64.416 -1.116 RESID 30 (L): N 118.800 118.800 121.654 -2.854 RESID 30 (L): C 173.700 173.700 178.508 -4.808 RESID 30 (L): CA 56.750 56.750 57.962 -1.212 RESID 31 (L): N 118.600 118.600 117.866 0.734 RESID 31 (L): C 173.500 173.500 179.032 -5.532 RESID 31 (L): CA 54.580 54.580 57.665 -3.085 RESID 32 (G): N 108.100 108.100 107.631 0.469 RESID 32 (G): C 173.800 173.800 176.168 -2.368 RESID 32 (G): CA 45.260 45.260 47.358 -2.098 RESID 33 (V): N 121.100 121.100 122.457 -1.357 RESID 33 (V): C 175.400 175.400 178.117 -2.717 RESID 33 (V): CA 65.000 65.000 66.117 -1.117 RESID 34 (V): N 121.900 121.900 119.133 2.767 RESID 34 (V): C 174.600 174.600 178.156 -3.556 RESID 34 (V): CA 65.330 65.330 66.128 -0.798 RESID 35 (G): N 108.000 108.000 108.034 -0.034 RESID 35 (G): C 173.800 173.800 176.705 -2.905 RESID 35 (G): CA 45.260 45.260 47.114 -1.854 RESID 36 (L): N 120.300 120.300 122.726 -2.426 RESID 36 (L): C 176.000 176.000 179.194 -3.194 RESID 36 (L): CA 56.000 56.000 57.299 -1.299 RESID 37 (S): N 117.300 117.300 114.891 2.409 RESID 37 (S): C 177.300 177.300 176.306 0.994 RESID 37 (S): CA 59.640 59.640 61.170 -1.530 RESID 38 (A): N 125.400 125.400 125.234 0.166 RESID 38 (A): C 173.000 173.000 179.518 -6.518 RESID 38 (A): CA 53.130 53.130 54.810 -1.680 RESID 39 (L): N 117.400 117.400 116.719 0.681 RESID 39 (L): C 178.100 178.100 177.939 0.161 RESID 39 (L): CA 55.300 55.300 56.819 -1.520 RESID 40 (T): N 103.800 103.800 107.483 -3.683 RESID 40 (T): C 173.100 173.100 175.537 -2.437 RESID 40 (T): CA 59.700 59.700 61.593 -1.893 RESID 41 (G): N 109.800 109.800 110.392 -0.592 RESID 41 (G): C 172.600 172.600 173.452 -0.852 RESID 41 (G): CA 45.460 45.460 44.597 0.863 RESID 42 (Y): N 118.700 118.700 122.257 -3.557 RESID 42 (Y): C 172.800 172.800 177.306 -4.506 RESID 42 (Y): CA 56.600 56.600 58.489 -1.889 RESID 43 (L): N 120.900 120.900 124.790 -3.890 RESID 43 (L): C 173.600 173.600 177.602 -4.002 RESID 43 (L): CA 55.750 55.750 58.031 -2.281 RESID 44 (D): N 116.400 116.400 117.496 -1.096 RESID 44 (D): C 181.400 181.400 178.489 2.911 RESID 44 (D): CA 54.400 54.400 56.245 -1.845 RESID 45 (Y): N 116.900 116.900 119.678 -2.778 RESID 45 (Y): C 174.100 174.100 176.250 -2.150 RESID 45 (Y): CA 55.800 55.800 59.622 -3.822 RESID 46 (V): N 114.700 114.700 119.330 -4.630 RESID 46 (V): C 175.800 175.800 175.374 0.426 RESID 46 (V): CA 60.390 60.390 62.128 -1.738 RESID 47 (L): N 120.200 120.200 121.908 -1.708 RESID 47 (L): C 175.800 175.800 177.667 -1.867 RESID 47 (L): CA 56.350 56.350 57.400 -1.050 RESID 48 (L): N 116.300 116.300 121.006 -4.706 RESID 48 (L): C 176.700 176.700 176.295 0.405 RESID 48 (L): CA 57.160 57.160 60.514 -3.354 RESID 50 (A): N 116.400 116.400 121.759 -5.359 RESID 50 (A): C 181.300 181.300 180.104 1.196 RESID 50 (A): CA 54.670 54.670 55.109 -0.439 RESID 51 (L): N 117.300 117.300 117.740 -0.440 RESID 51 (L): C 175.500 175.500 179.149 -3.649 RESID 51 (L): CA 55.870 55.870 57.346 -1.476 RESID 52 (A): N 120.300 120.300 122.579 -2.279 RESID 52 (A): C 174.300 174.300 179.756 -5.456 RESID 52 (A): CA 53.860 53.860 55.068 -1.208 RESID 53 (I): N 117.500 117.500 118.142 -0.642 RESID 53 (I): C 175.000 175.000 177.800 -2.800 RESID 53 (I): CA 64.650 64.650 63.141 1.509 RESID 54 (F): N 119.100 119.100 118.548 0.552 RESID 54 (F): C 178.700 178.700 178.225 0.475 RESID 54 (F): CA 59.800 59.800 62.224 -2.425 RESID 55 (I): N 120.900 120.900 119.799 1.101 RESID 55 (I): C 173.300 173.300 178.233 -4.933 RESID 55 (I): CA 63.460 63.460 64.979 -1.519 RESID 56 (G): N 109.200 109.200 107.946 1.254 RESID 56 (G): C 172.700 172.700 176.231 -3.531 RESID 56 (G): CA 45.900 45.900 47.176 -1.276 RESID 57 (L): N 120.100 120.100 121.140 -1.040 RESID 57 (L): C 176.000 176.000 179.014 -3.014 RESID 57 (L): CA 56.220 56.220 57.269 -1.049 RESID 58 (T): N 116.700 116.700 116.664 0.036 RESID 58 (T): C 175.000 175.000 177.389 -2.389 RESID 58 (T): CA 64.610 64.610 66.654 -2.044 RESID 59 (I): N 120.500 120.500 121.788 -1.288 RESID 59 (I): C 175.300 175.300 177.398 -2.098 RESID 59 (I): CA 65.200 65.200 64.670 0.530 RESID 60 (Y): N 120.100 120.100 120.646 -0.546 RESID 60 (Y): C 175.200 175.200 176.879 -1.679 RESID 60 (Y): CA 59.300 59.300 60.897 -1.597 RESID 61 (A): N 122.500 122.500 121.751 0.749 RESID 61 (A): C 177.500 177.500 179.271 -1.771 RESID 61 (A): CA 53.220 53.220 55.542 -2.322 RESID 62 (I): N 118.500 118.500 114.520 3.980 RESID 62 (I): C 173.500 173.500 177.477 -3.977 RESID 62 (I): CA 64.110 64.110 63.458 0.652 RESID 63 (Q): N 119.700 119.700 121.414 -1.714 RESID 63 (Q): C 176.100 176.100 177.820 -1.720 RESID 63 (Q): CA 56.500 56.500 59.294 -2.794 RESID 64 (R): N 118.900 118.900 119.005 -0.105 RESID 64 (R): C 176.200 176.200 178.643 -2.443 RESID 64 (R): CA 56.840 56.840 59.442 -2.602 RESID 65 (K): N 120.200 120.200 118.354 1.846 RESID 65 (K): C 176.100 176.100 178.632 -2.532 RESID 65 (K): CA 56.100 56.100 58.119 -2.019 RESID 66 (R): N 118.500 118.500 118.580 -0.080 RESID 66 (R): C 173.600 173.600 178.930 -5.330 RESID 66 (R): CA 57.500 57.500 59.191 -1.692 RESID 67 (Q): N 117.900 117.900 118.117 -0.217 RESID 67 (Q): C 177.500 177.500 177.579 -0.079 RESID 67 (Q): CA 55.600 55.600 58.031 -2.431 RESID 68 (A): C 51.630 51.630 176.264 -124.634 RESID 68 (A): CA 123.900 123.900 51.536 72.364 RESID 69 (D): N 105.000 105.000 119.251 -14.251 RESID 69 (D): C 53.960 53.960 175.564 -121.604 RESID 69 (D): CA 118.900 118.900 55.031 63.869 RESID 70 (A): N 125.500 125.500 124.948 0.552 RESID 70 (A): C 175.600 175.600 178.448 -2.848 RESID 70 (A): CA 50.600 50.600 52.217 -1.617 RESID 71 (S): N 113.800 113.800 118.153 -4.353 RESID 71 (S): C 175.900 175.900 173.942 1.958 RESID 71 (S): CA 56.170 56.170 58.531 -2.361 N HA C CA CB H RESID 15 (T): -4.911 ----- -0.589 -5.292 ----- ----- RESID 16 (T): -4.608 ----- ----- -2.564 ----- ----- RESID 17 (L): -2.073 ----- -5.897 -2.202 ----- ----- RESID 18 (V): -3.524 ----- ----- -3.387 ----- ----- RESID 19 (A): 2.988 ----- -6.448 -1.578 ----- ----- RESID 21 (S): 0.080 ----- 0.427 -1.837 ----- ----- RESID 22 (S): -4.191 ----- 0.025 -4.944 ----- ----- RESID 23 (F): -2.520 ----- -2.738 -3.326 ----- ----- RESID 24 (T): -0.979 ----- 1.938 -4.569 ----- ----- RESID 26 (V): -4.510 ----- -4.319 -2.194 ----- ----- RESID 27 (L): -3.344 ----- -3.924 -2.213 ----- ----- RESID 28 (V): -5.877 ----- -0.287 -2.031 ----- ----- RESID 29 (I): 1.771 ----- -3.447 -1.116 ----- ----- RESID 30 (L): -2.854 ----- -4.808 -1.212 ----- ----- RESID 31 (L): 0.734 ----- -5.532 -3.085 ----- ----- RESID 32 (G): 0.469 ----- -2.368 -2.098 ----- ----- RESID 33 (V): -1.357 ----- -2.717 -1.117 ----- ----- RESID 34 (V): 2.767 ----- -3.556 -0.798 ----- ----- RESID 35 (G): -0.034 ----- -2.905 -1.854 ----- ----- RESID 36 (L): -2.426 ----- -3.194 -1.299 ----- ----- RESID 37 (S): 2.409 ----- 0.994 -1.530 ----- ----- RESID 38 (A): 0.166 ----- -6.518 -1.680 ----- ----- RESID 39 (L): 0.681 ----- 0.161 -1.520 ----- ----- RESID 40 (T): -3.683 ----- -2.437 -1.893 ----- ----- RESID 41 (G): -0.592 ----- -0.852 0.863 ----- ----- RESID 42 (Y): -3.557 ----- -4.506 -1.889 ----- ----- RESID 43 (L): -3.890 ----- -4.002 -2.281 ----- ----- RESID 44 (D): -1.096 ----- 2.911 -1.845 ----- ----- RESID 45 (Y): -2.778 ----- -2.150 -3.822 ----- ----- RESID 46 (V): -4.630 ----- 0.426 -1.738 ----- ----- RESID 47 (L): -1.708 ----- -1.867 -1.050 ----- ----- RESID 48 (L): -4.706 ----- 0.405 -3.354 ----- ----- RESID 50 (A): -5.359 ----- 1.196 -0.439 ----- ----- RESID 51 (L): -0.440 ----- -3.649 -1.476 ----- ----- RESID 52 (A): -2.279 ----- -5.456 -1.208 ----- ----- RESID 53 (I): -0.642 ----- -2.800 1.509 ----- ----- RESID 54 (F): 0.552 ----- 0.475 -2.425 ----- ----- RESID 55 (I): 1.101 ----- -4.933 -1.519 ----- ----- RESID 56 (G): 1.254 ----- -3.531 -1.276 ----- ----- RESID 57 (L): -1.040 ----- -3.014 -1.049 ----- ----- RESID 58 (T): 0.036 ----- -2.389 -2.044 ----- ----- RESID 59 (I): -1.288 ----- -2.098 0.530 ----- ----- RESID 60 (Y): -0.546 ----- -1.679 -1.597 ----- ----- RESID 61 (A): 0.749 ----- -1.771 -2.322 ----- ----- RESID 62 (I): 3.980 ----- -3.977 0.652 ----- ----- RESID 63 (Q): -1.714 ----- -1.720 -2.794 ----- ----- RESID 64 (R): -0.105 ----- -2.443 -2.602 ----- ----- RESID 65 (K): 1.846 ----- -2.532 -2.019 ----- ----- RESID 66 (R): -0.080 ----- -5.330 -1.692 ----- ----- RESID 67 (Q): -0.217 ----- -0.079 -2.431 ----- ----- RESID 68 (A): ----- ----- -124.634 72.364 ----- ----- RESID 69 (D): -14.251 ----- -121.604 63.869 ----- ----- RESID 70 (A): 0.552 ----- -2.848 -1.617 ----- ----- RESID 71 (S): -4.353 ----- 1.958 -2.361 ----- ----- DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 54 Average Difference: 1.506 +/- 2.939 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: 24.124 ppm Count: 53 Average Difference: 6.833 +/- 23.358 ppm DATA CS_STAT_INFO CA RMS: 13.205 ppm Count: 55 Average Difference: -0.645 +/- 13.311 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm