For BMRB entry 18129: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.650 -1.950 RESID 10 (Y): CA 54.200 54.200 57.157 -2.957 RESID 10 (Y): CB 37.700 37.700 40.008 -2.308 RESID 11 (E): C 173.200 173.200 176.293 -3.093 RESID 11 (E): CA 54.500 54.500 56.444 -1.944 RESID 11 (E): CB 31.400 31.400 30.395 1.005 RESID 12 (V): C 174.100 174.100 175.250 -1.150 RESID 12 (V): CA 61.000 61.000 62.109 -1.109 RESID 12 (V): CB 35.400 35.400 32.136 3.264 RESID 13 (H): C 172.900 172.900 174.455 -1.555 RESID 13 (H): CA 54.200 54.200 55.973 -1.773 RESID 13 (H): CB 31.200 31.200 31.433 -0.233 RESID 14 (H): C 171.900 171.900 173.280 -1.380 RESID 14 (H): CA 53.700 53.700 55.099 -1.399 RESID 14 (H): CB 35.400 35.400 30.812 4.588 RESID 15 (Q): C 173.400 173.400 175.005 -1.605 RESID 15 (Q): CA 54.600 54.600 55.269 -0.669 RESID 15 (Q): CB 33.700 33.700 30.016 3.684 RESID 16 (K): C 173.500 173.500 175.356 -1.856 RESID 16 (K): CA 54.300 54.300 55.699 -1.399 RESID 16 (K): CB 36.200 36.200 33.770 2.430 RESID 17 (L): C 174.700 174.700 176.250 -1.550 RESID 17 (L): CA 53.900 53.900 53.978 -0.078 RESID 17 (L): CB 44.900 44.900 42.452 2.448 RESID 18 (V): C 174.100 174.100 175.255 -1.155 RESID 18 (V): CA 60.600 60.600 61.580 -0.980 RESID 18 (V): CB 35.300 35.300 32.081 3.219 RESID 19 (F): C 172.700 172.700 175.301 -2.601 RESID 19 (F): CA 56.100 56.100 56.769 -0.669 RESID 19 (F): CB 42.200 42.200 39.625 2.575 RESID 20 (F): C 172.300 172.300 174.728 -2.428 RESID 20 (F): CA 56.000 56.000 57.291 -1.291 RESID 20 (F): CB 42.900 42.900 40.650 2.251 RESID 21 (A): C 175.100 175.100 176.805 -1.705 RESID 21 (A): CA 49.700 49.700 52.258 -2.558 RESID 21 (A): CB 22.100 22.100 19.012 3.088 RESID 22 (E): C 176.000 176.000 175.252 0.748 RESID 22 (E): CA 54.400 54.400 55.580 -1.180 RESID 22 (E): CB 33.900 33.900 31.386 2.514 RESID 23 (D): C 174.400 174.400 175.876 -1.476 RESID 23 (D): CA 56.500 56.500 54.358 2.142 RESID 23 (D): CB 39.100 39.100 39.024 0.076 RESID 24 (V): C 176.800 176.800 177.112 -0.312 RESID 24 (V): CA 60.100 60.100 62.441 -2.341 RESID 24 (V): CB 32.700 32.700 32.251 0.449 RESID 25 (G): C 171.500 171.500 174.532 -3.032 RESID 25 (G): CA 46.500 46.500 44.811 1.689 RESID 26 (S): C 173.800 173.800 174.114 -0.314 RESID 26 (S): CA 55.700 55.700 58.425 -2.725 RESID 26 (S): CB 65.300 65.300 64.117 1.183 RESID 27 (N): C 174.300 174.300 176.355 -2.055 RESID 27 (N): CA 53.100 53.100 52.856 0.244 RESID 27 (N): CB 40.800 40.800 39.064 1.736 RESID 28 (K): C 175.300 175.300 176.939 -1.639 RESID 28 (K): CA 55.500 55.500 58.048 -2.548 RESID 28 (K): CB 35.500 35.500 32.497 3.003 RESID 29 (G): C 171.700 171.700 172.712 -1.012 RESID 29 (G): CA 43.500 43.500 44.728 -1.228 RESID 30 (A): C 175.200 175.200 177.442 -2.242 RESID 30 (A): CA 49.800 49.800 51.254 -1.454 RESID 30 (A): CB 21.300 21.300 19.950 1.350 RESID 31 (I): C 173.600 173.600 174.823 -1.223 RESID 31 (I): CA 60.800 60.800 61.140 -0.340 RESID 31 (I): CB 39.900 39.900 38.632 1.268 RESID 32 (I): C 175.700 175.700 175.824 -0.124 RESID 32 (I): CA 57.200 57.200 61.277 -4.077 RESID 32 (I): CB 42.200 42.200 40.249 1.950 RESID 33 (G): C 171.700 171.700 173.190 -1.490 RESID 33 (G): CA 48.100 48.100 45.425 2.675 RESID 34 (L): C 173.200 173.200 175.572 -2.372 RESID 34 (L): CA 54.200 54.200 54.720 -0.520 RESID 34 (L): CB 45.800 45.800 43.493 2.307 RESID 35 (M): C 172.900 172.900 174.684 -1.784 RESID 35 (M): CA 54.100 54.100 54.676 -0.576 RESID 35 (M): CB 36.400 36.400 34.675 1.724 RESID 36 (V): C 175.400 175.400 175.910 -0.510 RESID 36 (V): CA 58.900 58.900 62.074 -3.174 RESID 36 (V): CB 35.100 35.100 33.860 1.240 RESID 37 (G): C 172.300 172.300 175.279 -2.979 RESID 37 (G): CA 48.300 48.300 44.764 3.536 RESID 38 (G): C 171.300 171.300 174.701 -3.401 RESID 38 (G): CA 44.100 44.100 45.838 -1.738 RESID 39 (V): C 173.500 173.500 174.630 -1.130 RESID 39 (V): CA 60.600 60.600 61.572 -0.972 RESID 39 (V): CB 34.100 34.100 34.433 -0.333 N HA C CA CB H RESID 11 (E): ----- ----- -3.093 -1.944 1.005 ----- RESID 12 (V): ----- ----- -1.150 -1.109 3.264 ----- RESID 13 (H): ----- ----- -1.555 -1.773 -0.233 ----- RESID 14 (H): ----- ----- -1.380 -1.399 4.588 ----- RESID 15 (Q): ----- ----- -1.605 -0.669 3.684 ----- RESID 16 (K): ----- ----- -1.856 -1.399 2.430 ----- RESID 17 (L): ----- ----- -1.550 -0.078 2.448 ----- RESID 18 (V): ----- ----- -1.155 -0.980 3.219 ----- RESID 19 (F): ----- ----- -2.601 -0.669 2.575 ----- RESID 20 (F): ----- ----- -2.428 -1.291 2.251 ----- RESID 21 (A): ----- ----- -1.705 -2.558 3.088 ----- RESID 22 (E): ----- ----- 0.748 -1.180 2.514 ----- RESID 23 (D): ----- ----- -1.476 2.142 0.076 ----- RESID 24 (V): ----- ----- -0.312 -2.341 0.449 ----- RESID 25 (G): ----- ----- -3.032 1.689 ----- ----- RESID 26 (S): ----- ----- -0.314 -2.725 1.183 ----- RESID 27 (N): ----- ----- -2.055 0.244 1.736 ----- RESID 28 (K): ----- ----- -1.639 -2.548 3.003 ----- RESID 29 (G): ----- ----- -1.012 -1.228 ----- ----- RESID 30 (A): ----- ----- -2.242 -1.454 1.350 ----- RESID 31 (I): ----- ----- -1.223 -0.340 1.268 ----- RESID 32 (I): ----- ----- -0.124 -4.077 1.950 ----- RESID 33 (G): ----- ----- -1.490 2.675 ----- ----- RESID 34 (L): ----- ----- -2.372 -0.520 2.307 ----- RESID 35 (M): ----- ----- -1.784 -0.576 1.724 ----- RESID 36 (V): ----- ----- -0.510 -3.174 1.240 ----- RESID 37 (G): ----- ----- -2.979 3.536 ----- ----- RESID 38 (G): ----- ----- -3.401 -1.738 ----- ----- RESID 39 (V): ----- ----- -1.130 -0.972 -0.333 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.861 ppm Count: 30 Average Difference: 1.613 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.948 ppm Count: 30 Average Difference: 0.980 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 2.300 ppm Count: 25 Average Difference: -1.779 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.242 -1.542 RESID 10 (Y): CA 54.200 54.200 57.125 -2.925 RESID 10 (Y): CB 37.700 37.700 39.291 -1.591 RESID 11 (E): C 173.200 173.200 175.634 -2.434 RESID 11 (E): CA 54.500 54.500 55.953 -1.453 RESID 11 (E): CB 31.400 31.400 30.441 0.959 RESID 12 (V): C 174.100 174.100 174.551 -0.451 RESID 12 (V): CA 61.000 61.000 60.794 0.206 RESID 12 (V): CB 35.400 35.400 31.248 4.152 RESID 13 (H): C 172.900 172.900 175.019 -2.119 RESID 13 (H): CA 54.200 54.200 56.130 -1.930 RESID 13 (H): CB 31.200 31.200 29.819 1.381 RESID 14 (H): C 171.900 171.900 175.030 -3.130 RESID 14 (H): CA 53.700 53.700 55.659 -1.959 RESID 14 (H): CB 35.400 35.400 31.256 4.144 RESID 15 (Q): C 173.400 173.400 173.890 -0.490 RESID 15 (Q): CA 54.600 54.600 55.443 -0.843 RESID 15 (Q): CB 33.700 33.700 31.293 2.407 RESID 16 (K): C 173.500 173.500 174.761 -1.261 RESID 16 (K): CA 54.300 54.300 55.890 -1.590 RESID 16 (K): CB 36.200 36.200 34.525 1.675 RESID 17 (L): C 174.700 174.700 175.499 -0.799 RESID 17 (L): CA 53.900 53.900 54.332 -0.432 RESID 17 (L): CB 44.900 44.900 43.613 1.287 RESID 18 (V): C 174.100 174.100 175.167 -1.067 RESID 18 (V): CA 60.600 60.600 61.954 -1.354 RESID 18 (V): CB 35.300 35.300 31.963 3.337 RESID 19 (F): C 172.700 172.700 175.088 -2.388 RESID 19 (F): CA 56.100 56.100 57.228 -1.128 RESID 19 (F): CB 42.200 42.200 38.840 3.360 RESID 20 (F): C 172.300 172.300 174.514 -2.214 RESID 20 (F): CA 56.000 56.000 57.672 -1.672 RESID 20 (F): CB 42.900 42.900 41.766 1.134 RESID 21 (A): C 175.100 175.100 176.205 -1.105 RESID 21 (A): CA 49.700 49.700 51.733 -2.034 RESID 21 (A): CB 22.100 22.100 19.717 2.383 RESID 22 (E): C 176.000 176.000 175.647 0.353 RESID 22 (E): CA 54.400 54.400 55.112 -0.712 RESID 22 (E): CB 33.900 33.900 30.759 3.142 RESID 23 (D): C 174.400 174.400 175.566 -1.166 RESID 23 (D): CA 56.500 56.500 53.966 2.534 RESID 23 (D): CB 39.100 39.100 39.152 -0.052 RESID 24 (V): C 176.800 176.800 177.300 -0.500 RESID 24 (V): CA 60.100 60.100 63.380 -3.280 RESID 24 (V): CB 32.700 32.700 32.101 0.599 RESID 25 (G): C 171.500 171.500 175.047 -3.547 RESID 25 (G): CA 46.500 46.500 45.488 1.012 RESID 26 (S): C 173.800 173.800 173.780 0.020 RESID 26 (S): CA 55.700 55.700 58.402 -2.702 RESID 26 (S): CB 65.300 65.300 63.635 1.665 RESID 27 (N): C 174.300 174.300 176.651 -2.351 RESID 27 (N): CA 53.100 53.100 52.779 0.321 RESID 27 (N): CB 40.800 40.800 40.049 0.751 RESID 28 (K): C 175.300 175.300 177.296 -1.996 RESID 28 (K): CA 55.500 55.500 57.621 -2.121 RESID 28 (K): CB 35.500 35.500 32.547 2.953 RESID 29 (G): C 171.700 171.700 173.620 -1.920 RESID 29 (G): CA 43.500 43.500 44.883 -1.383 RESID 30 (A): C 175.200 175.200 175.535 -0.335 RESID 30 (A): CA 49.800 49.800 51.547 -1.746 RESID 30 (A): CB 21.300 21.300 20.566 0.734 RESID 31 (I): C 173.600 173.600 175.072 -1.472 RESID 31 (I): CA 60.800 60.800 60.999 -0.199 RESID 31 (I): CB 39.900 39.900 38.950 0.950 RESID 32 (I): C 175.700 175.700 175.952 -0.252 RESID 32 (I): CA 57.200 57.200 61.314 -4.114 RESID 32 (I): CB 42.200 42.200 40.042 2.158 RESID 33 (G): C 171.700 171.700 173.474 -1.774 RESID 33 (G): CA 48.100 48.100 45.370 2.730 RESID 34 (L): C 173.200 173.200 175.982 -2.782 RESID 34 (L): CA 54.200 54.200 54.449 -0.249 RESID 34 (L): CB 45.800 45.800 44.805 0.995 RESID 35 (M): C 172.900 172.900 174.187 -1.287 RESID 35 (M): CA 54.100 54.100 54.857 -0.757 RESID 35 (M): CB 36.400 36.400 34.352 2.049 RESID 36 (V): C 175.400 175.400 175.494 -0.094 RESID 36 (V): CA 58.900 58.900 62.197 -3.297 RESID 36 (V): CB 35.100 35.100 33.226 1.874 RESID 37 (G): C 172.300 172.300 175.482 -3.182 RESID 37 (G): CA 48.300 48.300 44.826 3.474 RESID 38 (G): C 171.300 171.300 174.578 -3.278 RESID 38 (G): CA 44.100 44.100 45.514 -1.414 RESID 39 (V): C 173.500 173.500 174.449 -0.949 RESID 39 (V): CA 60.600 60.600 61.598 -0.998 RESID 39 (V): CB 34.100 34.100 33.894 0.206 N HA C CA CB H RESID 11 (E): ----- ----- -2.434 -1.453 0.959 ----- RESID 12 (V): ----- ----- -0.451 0.206 4.152 ----- RESID 13 (H): ----- ----- -2.119 -1.930 1.381 ----- RESID 14 (H): ----- ----- -3.130 -1.959 4.144 ----- RESID 15 (Q): ----- ----- -0.490 -0.843 2.407 ----- RESID 16 (K): ----- ----- -1.261 -1.590 1.675 ----- RESID 17 (L): ----- ----- -0.799 -0.432 1.287 ----- RESID 18 (V): ----- ----- -1.067 -1.354 3.337 ----- RESID 19 (F): ----- ----- -2.388 -1.128 3.360 ----- RESID 20 (F): ----- ----- -2.214 -1.672 1.134 ----- RESID 21 (A): ----- ----- -1.105 -2.034 2.383 ----- RESID 22 (E): ----- ----- 0.353 -0.712 3.142 ----- RESID 23 (D): ----- ----- -1.166 2.534 -0.052 ----- RESID 24 (V): ----- ----- -0.500 -3.280 0.599 ----- RESID 25 (G): ----- ----- -3.547 1.012 ----- ----- RESID 26 (S): ----- ----- 0.020 -2.702 1.665 ----- RESID 27 (N): ----- ----- -2.351 0.321 0.751 ----- RESID 28 (K): ----- ----- -1.996 -2.121 2.953 ----- RESID 29 (G): ----- ----- -1.920 -1.383 ----- ----- RESID 30 (A): ----- ----- -0.335 -1.746 0.734 ----- RESID 31 (I): ----- ----- -1.472 -0.199 0.950 ----- RESID 32 (I): ----- ----- -0.252 -4.114 2.158 ----- RESID 33 (G): ----- ----- -1.774 2.730 ----- ----- RESID 34 (L): ----- ----- -2.782 -0.249 0.995 ----- RESID 35 (M): ----- ----- -1.287 -0.757 2.049 ----- RESID 36 (V): ----- ----- -0.094 -3.297 1.874 ----- RESID 37 (G): ----- ----- -3.182 3.474 ----- ----- RESID 38 (G): ----- ----- -3.278 -1.414 ----- ----- RESID 39 (V): ----- ----- -0.949 -0.998 0.206 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.848 ppm Count: 30 Average Difference: 1.517 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.986 ppm Count: 30 Average Difference: 1.001 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 2.159 ppm Count: 25 Average Difference: -1.706 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 174.325 -0.625 RESID 10 (Y): CA 54.200 54.200 56.587 -2.387 RESID 10 (Y): CB 37.700 37.700 39.822 -2.122 RESID 11 (E): C 173.200 173.200 174.515 -1.315 RESID 11 (E): CA 54.500 54.500 55.455 -0.954 RESID 11 (E): CB 31.400 31.400 32.859 -1.459 RESID 12 (V): C 174.100 174.100 174.385 -0.285 RESID 12 (V): CA 61.000 61.000 61.507 -0.507 RESID 12 (V): CB 35.400 35.400 32.978 2.422 RESID 13 (H): C 172.900 172.900 174.362 -1.462 RESID 13 (H): CA 54.200 54.200 55.562 -1.362 RESID 13 (H): CB 31.200 31.200 31.147 0.053 RESID 14 (H): C 171.900 171.900 174.002 -2.102 RESID 14 (H): CA 53.700 53.700 54.877 -1.177 RESID 14 (H): CB 35.400 35.400 30.189 5.211 RESID 15 (Q): C 173.400 173.400 174.990 -1.590 RESID 15 (Q): CA 54.600 54.600 55.320 -0.720 RESID 15 (Q): CB 33.700 33.700 30.048 3.652 RESID 16 (K): C 173.500 173.500 175.131 -1.631 RESID 16 (K): CA 54.300 54.300 56.158 -1.858 RESID 16 (K): CB 36.200 36.200 32.416 3.784 RESID 17 (L): C 174.700 174.700 175.782 -1.082 RESID 17 (L): CA 53.900 53.900 54.376 -0.476 RESID 17 (L): CB 44.900 44.900 43.459 1.441 RESID 18 (V): C 174.100 174.100 175.284 -1.184 RESID 18 (V): CA 60.600 60.600 61.545 -0.945 RESID 18 (V): CB 35.300 35.300 32.699 2.601 RESID 19 (F): C 172.700 172.700 175.273 -2.573 RESID 19 (F): CA 56.100 56.100 57.373 -1.273 RESID 19 (F): CB 42.200 42.200 39.459 2.741 RESID 20 (F): C 172.300 172.300 174.502 -2.202 RESID 20 (F): CA 56.000 56.000 57.836 -1.836 RESID 20 (F): CB 42.900 42.900 41.531 1.369 RESID 21 (A): C 175.100 175.100 175.686 -0.586 RESID 21 (A): CA 49.700 49.700 52.334 -2.634 RESID 21 (A): CB 22.100 22.100 20.125 1.976 RESID 22 (E): C 176.000 176.000 174.921 1.079 RESID 22 (E): CA 54.400 54.400 56.677 -2.277 RESID 22 (E): CB 33.900 33.900 31.707 2.193 RESID 23 (D): C 174.400 174.400 176.169 -1.769 RESID 23 (D): CA 56.500 56.500 55.252 1.248 RESID 23 (D): CB 39.100 39.100 40.122 -1.022 RESID 24 (V): C 176.800 176.800 176.776 0.024 RESID 24 (V): CA 60.100 60.100 61.760 -1.660 RESID 24 (V): CB 32.700 32.700 32.689 0.011 RESID 25 (G): C 171.500 171.500 174.426 -2.926 RESID 25 (G): CA 46.500 46.500 45.516 0.984 RESID 26 (S): C 173.800 173.800 173.981 -0.181 RESID 26 (S): CA 55.700 55.700 57.607 -1.907 RESID 26 (S): CB 65.300 65.300 64.740 0.560 RESID 27 (N): C 174.300 174.300 176.458 -2.158 RESID 27 (N): CA 53.100 53.100 53.472 -0.372 RESID 27 (N): CB 40.800 40.800 39.088 1.712 RESID 28 (K): C 175.300 175.300 176.905 -1.605 RESID 28 (K): CA 55.500 55.500 57.251 -1.751 RESID 28 (K): CB 35.500 35.500 32.855 2.645 RESID 29 (G): C 171.700 171.700 173.143 -1.443 RESID 29 (G): CA 43.500 43.500 44.793 -1.293 RESID 30 (A): C 175.200 175.200 175.850 -0.650 RESID 30 (A): CA 49.800 49.800 51.725 -1.925 RESID 30 (A): CB 21.300 21.300 20.576 0.723 RESID 31 (I): C 173.600 173.600 175.107 -1.507 RESID 31 (I): CA 60.800 60.800 61.278 -0.478 RESID 31 (I): CB 39.900 39.900 39.001 0.899 RESID 32 (I): C 175.700 175.700 174.975 0.725 RESID 32 (I): CA 57.200 57.200 61.384 -4.184 RESID 32 (I): CB 42.200 42.200 40.311 1.889 RESID 33 (G): C 171.700 171.700 173.363 -1.663 RESID 33 (G): CA 48.100 48.100 45.066 3.034 RESID 34 (L): C 173.200 173.200 176.218 -3.018 RESID 34 (L): CA 54.200 54.200 54.235 -0.035 RESID 34 (L): CB 45.800 45.800 45.023 0.777 RESID 35 (M): C 172.900 172.900 175.412 -2.512 RESID 35 (M): CA 54.100 54.100 55.016 -0.916 RESID 35 (M): CB 36.400 36.400 34.321 2.079 RESID 36 (V): C 175.400 175.400 176.675 -1.275 RESID 36 (V): CA 58.900 58.900 61.710 -2.810 RESID 36 (V): CB 35.100 35.100 31.972 3.128 RESID 37 (G): C 172.300 172.300 175.400 -3.100 RESID 37 (G): CA 48.300 48.300 44.988 3.312 RESID 38 (G): C 171.300 171.300 175.461 -4.161 RESID 38 (G): CA 44.100 44.100 45.208 -1.108 RESID 39 (V): C 173.500 173.500 177.444 -3.944 RESID 39 (V): CA 60.600 60.600 62.530 -1.930 RESID 39 (V): CB 34.100 34.100 32.031 2.069 N HA C CA CB H RESID 11 (E): ----- ----- -1.315 -0.954 -1.459 ----- RESID 12 (V): ----- ----- -0.285 -0.507 2.422 ----- RESID 13 (H): ----- ----- -1.462 -1.362 0.053 ----- RESID 14 (H): ----- ----- -2.102 -1.177 5.211 ----- RESID 15 (Q): ----- ----- -1.590 -0.720 3.652 ----- RESID 16 (K): ----- ----- -1.631 -1.858 3.784 ----- RESID 17 (L): ----- ----- -1.082 -0.476 1.441 ----- RESID 18 (V): ----- ----- -1.184 -0.945 2.601 ----- RESID 19 (F): ----- ----- -2.573 -1.273 2.741 ----- RESID 20 (F): ----- ----- -2.202 -1.836 1.369 ----- RESID 21 (A): ----- ----- -0.586 -2.634 1.976 ----- RESID 22 (E): ----- ----- 1.079 -2.277 2.193 ----- RESID 23 (D): ----- ----- -1.769 1.248 -1.022 ----- RESID 24 (V): ----- ----- 0.024 -1.660 0.011 ----- RESID 25 (G): ----- ----- -2.926 0.984 ----- ----- RESID 26 (S): ----- ----- -0.181 -1.907 0.560 ----- RESID 27 (N): ----- ----- -2.158 -0.372 1.712 ----- RESID 28 (K): ----- ----- -1.605 -1.751 2.645 ----- RESID 29 (G): ----- ----- -1.443 -1.293 ----- ----- RESID 30 (A): ----- ----- -0.650 -1.925 0.723 ----- RESID 31 (I): ----- ----- -1.507 -0.478 0.899 ----- RESID 32 (I): ----- ----- 0.725 -4.184 1.889 ----- RESID 33 (G): ----- ----- -1.663 3.034 ----- ----- RESID 34 (L): ----- ----- -3.018 -0.035 0.777 ----- RESID 35 (M): ----- ----- -2.512 -0.916 2.079 ----- RESID 36 (V): ----- ----- -1.275 -2.810 3.128 ----- RESID 37 (G): ----- ----- -3.100 3.312 ----- ----- RESID 38 (G): ----- ----- -4.161 -1.108 ----- ----- RESID 39 (V): ----- ----- -3.944 -1.930 2.069 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.967 ppm Count: 30 Average Difference: 1.557 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.839 ppm Count: 30 Average Difference: 1.007 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 2.275 ppm Count: 25 Average Difference: -1.573 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 174.728 -1.028 RESID 10 (Y): CA 54.200 54.200 56.903 -2.703 RESID 10 (Y): CB 37.700 37.700 40.751 -3.051 RESID 11 (E): C 173.200 173.200 174.388 -1.188 RESID 11 (E): CA 54.500 54.500 55.762 -1.262 RESID 11 (E): CB 31.400 31.400 32.257 -0.857 RESID 12 (V): C 174.100 174.100 174.742 -0.642 RESID 12 (V): CA 61.000 61.000 61.624 -0.624 RESID 12 (V): CB 35.400 35.400 33.285 2.115 RESID 13 (H): C 172.900 172.900 174.580 -1.680 RESID 13 (H): CA 54.200 54.200 55.938 -1.738 RESID 13 (H): CB 31.200 31.200 30.594 0.606 RESID 14 (H): C 171.900 171.900 173.927 -2.027 RESID 14 (H): CA 53.700 53.700 55.349 -1.649 RESID 14 (H): CB 35.400 35.400 31.020 4.380 RESID 15 (Q): C 173.400 173.400 174.657 -1.257 RESID 15 (Q): CA 54.600 54.600 55.335 -0.735 RESID 15 (Q): CB 33.700 33.700 30.070 3.631 RESID 16 (K): C 173.500 173.500 175.021 -1.521 RESID 16 (K): CA 54.300 54.300 56.364 -2.064 RESID 16 (K): CB 36.200 36.200 33.081 3.119 RESID 17 (L): C 174.700 174.700 175.900 -1.200 RESID 17 (L): CA 53.900 53.900 54.188 -0.288 RESID 17 (L): CB 44.900 44.900 43.363 1.537 RESID 18 (V): C 174.100 174.100 175.161 -1.061 RESID 18 (V): CA 60.600 60.600 62.135 -1.535 RESID 18 (V): CB 35.300 35.300 32.245 3.054 RESID 19 (F): C 172.700 172.700 175.200 -2.500 RESID 19 (F): CA 56.100 56.100 57.427 -1.327 RESID 19 (F): CB 42.200 42.200 39.150 3.050 RESID 20 (F): C 172.300 172.300 173.952 -1.652 RESID 20 (F): CA 56.000 56.000 56.585 -0.585 RESID 20 (F): CB 42.900 42.900 40.502 2.398 RESID 21 (A): C 175.100 175.100 176.711 -1.611 RESID 21 (A): CA 49.700 49.700 51.618 -1.918 RESID 21 (A): CB 22.100 22.100 19.341 2.759 RESID 22 (E): C 176.000 176.000 175.330 0.670 RESID 22 (E): CA 54.400 54.400 55.952 -1.552 RESID 22 (E): CB 33.900 33.900 32.272 1.628 RESID 23 (D): C 174.400 174.400 176.071 -1.671 RESID 23 (D): CA 56.500 56.500 55.003 1.497 RESID 23 (D): CB 39.100 39.100 41.014 -1.914 RESID 24 (V): C 176.800 176.800 177.675 -0.875 RESID 24 (V): CA 60.100 60.100 63.183 -3.083 RESID 24 (V): CB 32.700 32.700 32.252 0.448 RESID 25 (G): C 171.500 171.500 174.315 -2.815 RESID 25 (G): CA 46.500 46.500 45.258 1.242 RESID 26 (S): C 173.800 173.800 173.011 0.789 RESID 26 (S): CA 55.700 55.700 57.261 -1.561 RESID 26 (S): CB 65.300 65.300 64.854 0.446 RESID 27 (N): C 174.300 174.300 175.045 -0.745 RESID 27 (N): CA 53.100 53.100 54.374 -1.274 RESID 27 (N): CB 40.800 40.800 38.889 1.911 RESID 28 (K): C 175.300 175.300 175.473 -0.173 RESID 28 (K): CA 55.500 55.500 56.399 -0.899 RESID 28 (K): CB 35.500 35.500 32.861 2.639 RESID 29 (G): C 171.700 171.700 173.746 -2.046 RESID 29 (G): CA 43.500 43.500 45.075 -1.575 RESID 30 (A): C 175.200 175.200 176.185 -0.985 RESID 30 (A): CA 49.800 49.800 51.627 -1.827 RESID 30 (A): CB 21.300 21.300 21.238 0.062 RESID 31 (I): C 173.600 173.600 175.214 -1.614 RESID 31 (I): CA 60.800 60.800 61.303 -0.503 RESID 31 (I): CB 39.900 39.900 38.863 1.037 RESID 32 (I): C 175.700 175.700 175.662 0.038 RESID 32 (I): CA 57.200 57.200 61.207 -4.007 RESID 32 (I): CB 42.200 42.200 39.871 2.329 RESID 33 (G): C 171.700 171.700 173.489 -1.789 RESID 33 (G): CA 48.100 48.100 45.214 2.886 RESID 34 (L): C 173.200 173.200 175.870 -2.670 RESID 34 (L): CA 54.200 54.200 55.031 -0.831 RESID 34 (L): CB 45.800 45.800 45.162 0.638 RESID 35 (M): C 172.900 172.900 175.162 -2.262 RESID 35 (M): CA 54.100 54.100 55.252 -1.152 RESID 35 (M): CB 36.400 36.400 33.108 3.292 RESID 36 (V): C 175.400 175.400 175.771 -0.371 RESID 36 (V): CA 58.900 58.900 62.509 -3.609 RESID 36 (V): CB 35.100 35.100 32.648 2.452 RESID 37 (G): C 172.300 172.300 174.958 -2.658 RESID 37 (G): CA 48.300 48.300 45.326 2.974 RESID 38 (G): C 171.300 171.300 175.014 -3.714 RESID 38 (G): CA 44.100 44.100 45.471 -1.371 RESID 39 (V): C 173.500 173.500 176.761 -3.261 RESID 39 (V): CA 60.600 60.600 61.679 -1.079 RESID 39 (V): CB 34.100 34.100 32.786 1.314 N HA C CA CB H RESID 11 (E): ----- ----- -1.188 -1.262 -0.857 ----- RESID 12 (V): ----- ----- -0.642 -0.624 2.115 ----- RESID 13 (H): ----- ----- -1.680 -1.738 0.606 ----- RESID 14 (H): ----- ----- -2.027 -1.649 4.380 ----- RESID 15 (Q): ----- ----- -1.257 -0.735 3.631 ----- RESID 16 (K): ----- ----- -1.521 -2.064 3.119 ----- RESID 17 (L): ----- ----- -1.200 -0.288 1.537 ----- RESID 18 (V): ----- ----- -1.061 -1.535 3.054 ----- RESID 19 (F): ----- ----- -2.500 -1.327 3.050 ----- RESID 20 (F): ----- ----- -1.652 -0.585 2.398 ----- RESID 21 (A): ----- ----- -1.611 -1.918 2.759 ----- RESID 22 (E): ----- ----- 0.670 -1.552 1.628 ----- RESID 23 (D): ----- ----- -1.671 1.497 -1.914 ----- RESID 24 (V): ----- ----- -0.875 -3.083 0.448 ----- RESID 25 (G): ----- ----- -2.815 1.242 ----- ----- RESID 26 (S): ----- ----- 0.789 -1.561 0.446 ----- RESID 27 (N): ----- ----- -0.745 -1.274 1.911 ----- RESID 28 (K): ----- ----- -0.173 -0.899 2.639 ----- RESID 29 (G): ----- ----- -2.046 -1.575 ----- ----- RESID 30 (A): ----- ----- -0.985 -1.827 0.062 ----- RESID 31 (I): ----- ----- -1.614 -0.503 1.037 ----- RESID 32 (I): ----- ----- 0.038 -4.007 2.329 ----- RESID 33 (G): ----- ----- -1.789 2.886 ----- ----- RESID 34 (L): ----- ----- -2.670 -0.831 0.638 ----- RESID 35 (M): ----- ----- -2.262 -1.152 3.292 ----- RESID 36 (V): ----- ----- -0.371 -3.609 2.452 ----- RESID 37 (G): ----- ----- -2.658 2.974 ----- ----- RESID 38 (G): ----- ----- -3.714 -1.371 ----- ----- RESID 39 (V): ----- ----- -3.261 -1.079 1.314 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.787 ppm Count: 30 Average Difference: 1.451 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.880 ppm Count: 30 Average Difference: 1.072 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 2.317 ppm Count: 25 Average Difference: -1.561 +/- 1.747 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 174.831 -1.131 RESID 10 (Y): CA 54.200 54.200 57.706 -3.506 RESID 10 (Y): CB 37.700 37.700 38.875 -1.175 RESID 11 (E): C 173.200 173.200 174.256 -1.056 RESID 11 (E): CA 54.500 54.500 55.395 -0.895 RESID 11 (E): CB 31.400 31.400 31.886 -0.486 RESID 12 (V): C 174.100 174.100 174.804 -0.704 RESID 12 (V): CA 61.000 61.000 61.475 -0.475 RESID 12 (V): CB 35.400 35.400 33.563 1.837 RESID 13 (H): C 172.900 172.900 174.387 -1.487 RESID 13 (H): CA 54.200 54.200 56.005 -1.805 RESID 13 (H): CB 31.200 31.200 29.978 1.222 RESID 14 (H): C 171.900 171.900 173.883 -1.983 RESID 14 (H): CA 53.700 53.700 55.231 -1.531 RESID 14 (H): CB 35.400 35.400 30.494 4.907 RESID 15 (Q): C 173.400 173.400 175.027 -1.627 RESID 15 (Q): CA 54.600 54.600 55.227 -0.627 RESID 15 (Q): CB 33.700 33.700 29.989 3.711 RESID 16 (K): C 173.500 173.500 175.309 -1.809 RESID 16 (K): CA 54.300 54.300 56.029 -1.730 RESID 16 (K): CB 36.200 36.200 33.385 2.815 RESID 17 (L): C 174.700 174.700 176.008 -1.308 RESID 17 (L): CA 53.900 53.900 54.273 -0.373 RESID 17 (L): CB 44.900 44.900 43.385 1.515 RESID 18 (V): C 174.100 174.100 175.100 -1.000 RESID 18 (V): CA 60.600 60.600 62.192 -1.592 RESID 18 (V): CB 35.300 35.300 32.287 3.013 RESID 19 (F): C 172.700 172.700 175.409 -2.709 RESID 19 (F): CA 56.100 56.100 57.550 -1.450 RESID 19 (F): CB 42.200 42.200 39.646 2.554 RESID 20 (F): C 172.300 172.300 174.233 -1.933 RESID 20 (F): CA 56.000 56.000 57.141 -1.141 RESID 20 (F): CB 42.900 42.900 40.765 2.135 RESID 21 (A): C 175.100 175.100 176.713 -1.613 RESID 21 (A): CA 49.700 49.700 51.599 -1.899 RESID 21 (A): CB 22.100 22.100 19.639 2.462 RESID 22 (E): C 176.000 176.000 176.000 0.000 RESID 22 (E): CA 54.400 54.400 55.853 -1.453 RESID 22 (E): CB 33.900 33.900 31.198 2.702 RESID 23 (D): C 174.400 174.400 175.756 -1.356 RESID 23 (D): CA 56.500 56.500 53.171 3.329 RESID 23 (D): CB 39.100 39.100 39.809 -0.709 RESID 24 (V): C 176.800 176.800 177.298 -0.498 RESID 24 (V): CA 60.100 60.100 62.100 -2.000 RESID 24 (V): CB 32.700 32.700 32.697 0.003 RESID 25 (G): C 171.500 171.500 174.545 -3.045 RESID 25 (G): CA 46.500 46.500 46.079 0.421 RESID 26 (S): C 173.800 173.800 173.854 -0.054 RESID 26 (S): CA 55.700 55.700 57.481 -1.781 RESID 26 (S): CB 65.300 65.300 63.679 1.621 RESID 27 (N): C 174.300 174.300 176.411 -2.111 RESID 27 (N): CA 53.100 53.100 53.482 -0.382 RESID 27 (N): CB 40.800 40.800 39.291 1.509 RESID 28 (K): C 175.300 175.300 176.810 -1.510 RESID 28 (K): CA 55.500 55.500 57.369 -1.869 RESID 28 (K): CB 35.500 35.500 32.651 2.849 RESID 29 (G): C 171.700 171.700 173.546 -1.846 RESID 29 (G): CA 43.500 43.500 44.610 -1.110 RESID 30 (A): C 175.200 175.200 176.169 -0.969 RESID 30 (A): CA 49.800 49.800 51.675 -1.875 RESID 30 (A): CB 21.300 21.300 21.432 -0.132 RESID 31 (I): C 173.600 173.600 175.225 -1.625 RESID 31 (I): CA 60.800 60.800 61.341 -0.541 RESID 31 (I): CB 39.900 39.900 39.001 0.899 RESID 32 (I): C 175.700 175.700 175.650 0.050 RESID 32 (I): CA 57.200 57.200 61.234 -4.034 RESID 32 (I): CB 42.200 42.200 39.963 2.237 RESID 33 (G): C 171.700 171.700 173.443 -1.743 RESID 33 (G): CA 48.100 48.100 45.397 2.703 RESID 34 (L): C 173.200 173.200 176.289 -3.089 RESID 34 (L): CA 54.200 54.200 54.365 -0.165 RESID 34 (L): CB 45.800 45.800 44.520 1.280 RESID 35 (M): C 172.900 172.900 175.089 -2.189 RESID 35 (M): CA 54.100 54.100 54.393 -0.293 RESID 35 (M): CB 36.400 36.400 35.000 1.400 RESID 36 (V): C 175.400 175.400 176.598 -1.198 RESID 36 (V): CA 58.900 58.900 61.693 -2.793 RESID 36 (V): CB 35.100 35.100 33.175 1.925 RESID 37 (G): C 172.300 172.300 174.876 -2.576 RESID 37 (G): CA 48.300 48.300 45.840 2.460 RESID 38 (G): C 171.300 171.300 175.342 -4.042 RESID 38 (G): CA 44.100 44.100 44.852 -0.752 RESID 39 (V): C 173.500 173.500 177.028 -3.528 RESID 39 (V): CA 60.600 60.600 61.809 -1.209 RESID 39 (V): CB 34.100 34.100 32.371 1.729 N HA C CA CB H RESID 11 (E): ----- ----- -1.056 -0.895 -0.486 ----- RESID 12 (V): ----- ----- -0.704 -0.475 1.837 ----- RESID 13 (H): ----- ----- -1.487 -1.805 1.222 ----- RESID 14 (H): ----- ----- -1.983 -1.531 4.907 ----- RESID 15 (Q): ----- ----- -1.627 -0.627 3.711 ----- RESID 16 (K): ----- ----- -1.809 -1.730 2.815 ----- RESID 17 (L): ----- ----- -1.308 -0.373 1.515 ----- RESID 18 (V): ----- ----- -1.000 -1.592 3.013 ----- RESID 19 (F): ----- ----- -2.709 -1.450 2.554 ----- RESID 20 (F): ----- ----- -1.933 -1.141 2.135 ----- RESID 21 (A): ----- ----- -1.613 -1.899 2.462 ----- RESID 22 (E): ----- ----- 0.000 -1.453 2.702 ----- RESID 23 (D): ----- ----- -1.356 3.329 -0.709 ----- RESID 24 (V): ----- ----- -0.498 -2.000 0.003 ----- RESID 25 (G): ----- ----- -3.045 0.421 ----- ----- RESID 26 (S): ----- ----- -0.054 -1.781 1.621 ----- RESID 27 (N): ----- ----- -2.111 -0.382 1.509 ----- RESID 28 (K): ----- ----- -1.510 -1.869 2.849 ----- RESID 29 (G): ----- ----- -1.846 -1.110 ----- ----- RESID 30 (A): ----- ----- -0.969 -1.875 -0.132 ----- RESID 31 (I): ----- ----- -1.625 -0.541 0.899 ----- RESID 32 (I): ----- ----- 0.050 -4.034 2.237 ----- RESID 33 (G): ----- ----- -1.743 2.703 ----- ----- RESID 34 (L): ----- ----- -3.089 -0.165 1.280 ----- RESID 35 (M): ----- ----- -2.189 -0.293 1.400 ----- RESID 36 (V): ----- ----- -1.198 -2.793 1.925 ----- RESID 37 (G): ----- ----- -2.576 2.460 ----- ----- RESID 38 (G): ----- ----- -4.042 -0.752 ----- ----- RESID 39 (V): ----- ----- -3.528 -1.209 1.729 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.921 ppm Count: 30 Average Difference: 1.656 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.833 ppm Count: 30 Average Difference: 0.946 +/- 1.597 ppm DATA CS_STAT_INFO CB RMS: 2.170 ppm Count: 25 Average Difference: -1.673 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.195 -1.495 RESID 10 (Y): CA 54.200 54.200 57.618 -3.418 RESID 10 (Y): CB 37.700 37.700 39.814 -2.114 RESID 11 (E): C 173.200 173.200 174.931 -1.731 RESID 11 (E): CA 54.500 54.500 56.084 -1.585 RESID 11 (E): CB 31.400 31.400 32.328 -0.928 RESID 12 (V): C 174.100 174.100 174.786 -0.686 RESID 12 (V): CA 61.000 61.000 61.946 -0.946 RESID 12 (V): CB 35.400 35.400 32.393 3.007 RESID 13 (H): C 172.900 172.900 173.950 -1.050 RESID 13 (H): CA 54.200 54.200 54.829 -0.629 RESID 13 (H): CB 31.200 31.200 31.386 -0.186 RESID 14 (H): C 171.900 171.900 174.103 -2.203 RESID 14 (H): CA 53.700 53.700 55.718 -2.018 RESID 14 (H): CB 35.400 35.400 31.203 4.197 RESID 15 (Q): C 173.400 173.400 174.958 -1.558 RESID 15 (Q): CA 54.600 54.600 55.349 -0.749 RESID 15 (Q): CB 33.700 33.700 29.813 3.887 RESID 16 (K): C 173.500 173.500 175.125 -1.625 RESID 16 (K): CA 54.300 54.300 56.055 -1.755 RESID 16 (K): CB 36.200 36.200 32.766 3.434 RESID 17 (L): C 174.700 174.700 175.943 -1.243 RESID 17 (L): CA 53.900 53.900 54.081 -0.181 RESID 17 (L): CB 44.900 44.900 42.395 2.505 RESID 18 (V): C 174.100 174.100 174.864 -0.764 RESID 18 (V): CA 60.600 60.600 61.556 -0.956 RESID 18 (V): CB 35.300 35.300 32.656 2.644 RESID 19 (F): C 172.700 172.700 175.094 -2.394 RESID 19 (F): CA 56.100 56.100 57.227 -1.127 RESID 19 (F): CB 42.200 42.200 40.411 1.789 RESID 20 (F): C 172.300 172.300 174.176 -1.876 RESID 20 (F): CA 56.000 56.000 57.111 -1.111 RESID 20 (F): CB 42.900 42.900 40.356 2.544 RESID 21 (A): C 175.100 175.100 176.647 -1.547 RESID 21 (A): CA 49.700 49.700 51.852 -2.152 RESID 21 (A): CB 22.100 22.100 19.416 2.684 RESID 22 (E): C 176.000 176.000 175.823 0.177 RESID 22 (E): CA 54.400 54.400 55.294 -0.894 RESID 22 (E): CB 33.900 33.900 31.450 2.450 RESID 23 (D): C 174.400 174.400 176.488 -2.088 RESID 23 (D): CA 56.500 56.500 55.815 0.685 RESID 23 (D): CB 39.100 39.100 40.932 -1.832 RESID 24 (V): C 176.800 176.800 175.851 0.949 RESID 24 (V): CA 60.100 60.100 63.092 -2.992 RESID 24 (V): CB 32.700 32.700 32.701 -0.001 RESID 25 (G): C 171.500 171.500 173.991 -2.491 RESID 25 (G): CA 46.500 46.500 45.006 1.494 RESID 26 (S): C 173.800 173.800 174.292 -0.492 RESID 26 (S): CA 55.700 55.700 58.077 -2.377 RESID 26 (S): CB 65.300 65.300 64.136 1.164 RESID 27 (N): C 174.300 174.300 176.981 -2.681 RESID 27 (N): CA 53.100 53.100 52.611 0.489 RESID 27 (N): CB 40.800 40.800 38.925 1.875 RESID 28 (K): C 175.300 175.300 176.836 -1.536 RESID 28 (K): CA 55.500 55.500 58.105 -2.604 RESID 28 (K): CB 35.500 35.500 32.632 2.868 RESID 29 (G): C 171.700 171.700 173.014 -1.314 RESID 29 (G): CA 43.500 43.500 44.736 -1.236 RESID 30 (A): C 175.200 175.200 177.155 -1.955 RESID 30 (A): CA 49.800 49.800 52.391 -2.591 RESID 30 (A): CB 21.300 21.300 19.664 1.636 RESID 31 (I): C 173.600 173.600 174.738 -1.138 RESID 31 (I): CA 60.800 60.800 60.874 -0.074 RESID 31 (I): CB 39.900 39.900 39.333 0.567 RESID 32 (I): C 175.700 175.700 175.744 -0.044 RESID 32 (I): CA 57.200 57.200 60.993 -3.793 RESID 32 (I): CB 42.200 42.200 39.390 2.810 RESID 33 (G): C 171.700 171.700 173.597 -1.897 RESID 33 (G): CA 48.100 48.100 45.062 3.038 RESID 34 (L): C 173.200 173.200 176.596 -3.396 RESID 34 (L): CA 54.200 54.200 54.187 0.013 RESID 34 (L): CB 45.800 45.800 43.537 2.263 RESID 35 (M): C 172.900 172.900 175.259 -2.359 RESID 35 (M): CA 54.100 54.100 54.915 -0.815 RESID 35 (M): CB 36.400 36.400 32.545 3.855 RESID 36 (V): C 175.400 175.400 175.030 0.370 RESID 36 (V): CA 58.900 58.900 61.787 -2.887 RESID 36 (V): CB 35.100 35.100 34.130 0.970 RESID 37 (G): C 172.300 172.300 174.186 -1.886 RESID 37 (G): CA 48.300 48.300 45.721 2.579 RESID 38 (G): C 171.300 171.300 173.870 -2.570 RESID 38 (G): CA 44.100 44.100 45.542 -1.442 RESID 39 (V): C 173.500 173.500 175.832 -2.332 RESID 39 (V): CA 60.600 60.600 61.897 -1.297 RESID 39 (V): CB 34.100 34.100 33.385 0.715 N HA C CA CB H RESID 11 (E): ----- ----- -1.731 -1.585 -0.928 ----- RESID 12 (V): ----- ----- -0.686 -0.946 3.007 ----- RESID 13 (H): ----- ----- -1.050 -0.629 -0.186 ----- RESID 14 (H): ----- ----- -2.203 -2.018 4.197 ----- RESID 15 (Q): ----- ----- -1.558 -0.749 3.887 ----- RESID 16 (K): ----- ----- -1.625 -1.755 3.434 ----- RESID 17 (L): ----- ----- -1.243 -0.181 2.505 ----- RESID 18 (V): ----- ----- -0.764 -0.956 2.644 ----- RESID 19 (F): ----- ----- -2.394 -1.127 1.789 ----- RESID 20 (F): ----- ----- -1.876 -1.111 2.544 ----- RESID 21 (A): ----- ----- -1.547 -2.152 2.684 ----- RESID 22 (E): ----- ----- 0.177 -0.894 2.450 ----- RESID 23 (D): ----- ----- -2.088 0.685 -1.832 ----- RESID 24 (V): ----- ----- 0.949 -2.992 -0.001 ----- RESID 25 (G): ----- ----- -2.491 1.494 ----- ----- RESID 26 (S): ----- ----- -0.492 -2.377 1.164 ----- RESID 27 (N): ----- ----- -2.681 0.489 1.875 ----- RESID 28 (K): ----- ----- -1.536 -2.604 2.868 ----- RESID 29 (G): ----- ----- -1.314 -1.236 ----- ----- RESID 30 (A): ----- ----- -1.955 -2.591 1.636 ----- RESID 31 (I): ----- ----- -1.138 -0.074 0.567 ----- RESID 32 (I): ----- ----- -0.044 -3.793 2.810 ----- RESID 33 (G): ----- ----- -1.897 3.038 ----- ----- RESID 34 (L): ----- ----- -3.396 0.013 2.263 ----- RESID 35 (M): ----- ----- -2.359 -0.815 3.855 ----- RESID 36 (V): ----- ----- 0.370 -2.887 0.970 ----- RESID 37 (G): ----- ----- -1.886 2.579 ----- ----- RESID 38 (G): ----- ----- -2.570 -1.442 ----- ----- RESID 39 (V): ----- ----- -2.332 -1.297 0.715 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.780 ppm Count: 30 Average Difference: 1.495 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.895 ppm Count: 30 Average Difference: 1.044 +/- 1.608 ppm DATA CS_STAT_INFO CB RMS: 2.399 ppm Count: 25 Average Difference: -1.712 +/- 1.715 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.166 -1.466 RESID 10 (Y): CA 54.200 54.200 57.080 -2.880 RESID 10 (Y): CB 37.700 37.700 39.840 -2.140 RESID 11 (E): C 173.200 173.200 175.445 -2.245 RESID 11 (E): CA 54.500 54.500 56.201 -1.701 RESID 11 (E): CB 31.400 31.400 30.342 1.058 RESID 12 (V): C 174.100 174.100 175.054 -0.954 RESID 12 (V): CA 61.000 61.000 61.834 -0.834 RESID 12 (V): CB 35.400 35.400 32.535 2.865 RESID 13 (H): C 172.900 172.900 174.506 -1.606 RESID 13 (H): CA 54.200 54.200 55.429 -1.229 RESID 13 (H): CB 31.200 31.200 30.633 0.567 RESID 14 (H): C 171.900 171.900 173.909 -2.009 RESID 14 (H): CA 53.700 53.700 54.990 -1.290 RESID 14 (H): CB 35.400 35.400 30.703 4.697 RESID 15 (Q): C 173.400 173.400 174.959 -1.559 RESID 15 (Q): CA 54.600 54.600 55.628 -1.028 RESID 15 (Q): CB 33.700 33.700 29.815 3.885 RESID 16 (K): C 173.500 173.500 174.493 -0.993 RESID 16 (K): CA 54.300 54.300 56.596 -2.296 RESID 16 (K): CB 36.200 36.200 33.377 2.822 RESID 17 (L): C 174.700 174.700 175.743 -1.043 RESID 17 (L): CA 53.900 53.900 54.091 -0.191 RESID 17 (L): CB 44.900 44.900 43.435 1.465 RESID 18 (V): C 174.100 174.100 174.766 -0.666 RESID 18 (V): CA 60.600 60.600 61.818 -1.218 RESID 18 (V): CB 35.300 35.300 32.741 2.559 RESID 19 (F): C 172.700 172.700 175.347 -2.647 RESID 19 (F): CA 56.100 56.100 57.512 -1.412 RESID 19 (F): CB 42.200 42.200 39.781 2.419 RESID 20 (F): C 172.300 172.300 173.931 -1.631 RESID 20 (F): CA 56.000 56.000 56.702 -0.702 RESID 20 (F): CB 42.900 42.900 40.640 2.260 RESID 21 (A): C 175.100 175.100 176.117 -1.017 RESID 21 (A): CA 49.700 49.700 52.288 -2.587 RESID 21 (A): CB 22.100 22.100 19.147 2.953 RESID 22 (E): C 176.000 176.000 174.718 1.282 RESID 22 (E): CA 54.400 54.400 56.711 -2.311 RESID 22 (E): CB 33.900 33.900 31.744 2.156 RESID 23 (D): C 174.400 174.400 175.637 -1.237 RESID 23 (D): CA 56.500 56.500 54.498 2.002 RESID 23 (D): CB 39.100 39.100 40.217 -1.117 RESID 24 (V): C 176.800 176.800 176.518 0.282 RESID 24 (V): CA 60.100 60.100 62.879 -2.779 RESID 24 (V): CB 32.700 32.700 32.266 0.434 RESID 25 (G): C 171.500 171.500 174.145 -2.645 RESID 25 (G): CA 46.500 46.500 45.343 1.157 RESID 26 (S): C 173.800 173.800 173.836 -0.036 RESID 26 (S): CA 55.700 55.700 57.202 -1.502 RESID 26 (S): CB 65.300 65.300 64.938 0.363 RESID 27 (N): C 174.300 174.300 175.079 -0.779 RESID 27 (N): CA 53.100 53.100 54.141 -1.041 RESID 27 (N): CB 40.800 40.800 39.062 1.738 RESID 28 (K): C 175.300 175.300 176.181 -0.881 RESID 28 (K): CA 55.500 55.500 56.468 -0.968 RESID 28 (K): CB 35.500 35.500 33.436 2.064 RESID 29 (G): C 171.700 171.700 173.406 -1.706 RESID 29 (G): CA 43.500 43.500 45.579 -2.079 RESID 30 (A): C 175.200 175.200 176.518 -1.318 RESID 30 (A): CA 49.800 49.800 51.603 -1.803 RESID 30 (A): CB 21.300 21.300 20.790 0.510 RESID 31 (I): C 173.600 173.600 175.020 -1.420 RESID 31 (I): CA 60.800 60.800 61.557 -0.757 RESID 31 (I): CB 39.900 39.900 38.246 1.654 RESID 32 (I): C 175.700 175.700 175.688 0.012 RESID 32 (I): CA 57.200 57.200 61.096 -3.896 RESID 32 (I): CB 42.200 42.200 39.407 2.793 RESID 33 (G): C 171.700 171.700 173.392 -1.692 RESID 33 (G): CA 48.100 48.100 45.186 2.914 RESID 34 (L): C 173.200 173.200 175.632 -2.432 RESID 34 (L): CA 54.200 54.200 54.955 -0.754 RESID 34 (L): CB 45.800 45.800 44.864 0.936 RESID 35 (M): C 172.900 172.900 174.981 -2.081 RESID 35 (M): CA 54.100 54.100 55.140 -1.040 RESID 35 (M): CB 36.400 36.400 34.125 2.275 RESID 36 (V): C 175.400 175.400 175.970 -0.570 RESID 36 (V): CA 58.900 58.900 61.913 -3.013 RESID 36 (V): CB 35.100 35.100 33.485 1.615 RESID 37 (G): C 172.300 172.300 175.272 -2.972 RESID 37 (G): CA 48.300 48.300 44.754 3.546 RESID 38 (G): C 171.300 171.300 175.001 -3.701 RESID 38 (G): CA 44.100 44.100 45.933 -1.833 RESID 39 (V): C 173.500 173.500 176.906 -3.406 RESID 39 (V): CA 60.600 60.600 62.405 -1.805 RESID 39 (V): CB 34.100 34.100 32.580 1.520 N HA C CA CB H RESID 11 (E): ----- ----- -2.245 -1.701 1.058 ----- RESID 12 (V): ----- ----- -0.954 -0.834 2.865 ----- RESID 13 (H): ----- ----- -1.606 -1.229 0.567 ----- RESID 14 (H): ----- ----- -2.009 -1.290 4.697 ----- RESID 15 (Q): ----- ----- -1.559 -1.028 3.885 ----- RESID 16 (K): ----- ----- -0.993 -2.296 2.822 ----- RESID 17 (L): ----- ----- -1.043 -0.191 1.465 ----- RESID 18 (V): ----- ----- -0.666 -1.218 2.559 ----- RESID 19 (F): ----- ----- -2.647 -1.412 2.419 ----- RESID 20 (F): ----- ----- -1.631 -0.702 2.260 ----- RESID 21 (A): ----- ----- -1.017 -2.587 2.953 ----- RESID 22 (E): ----- ----- 1.282 -2.311 2.156 ----- RESID 23 (D): ----- ----- -1.237 2.002 -1.117 ----- RESID 24 (V): ----- ----- 0.282 -2.779 0.434 ----- RESID 25 (G): ----- ----- -2.645 1.157 ----- ----- RESID 26 (S): ----- ----- -0.036 -1.502 0.363 ----- RESID 27 (N): ----- ----- -0.779 -1.041 1.738 ----- RESID 28 (K): ----- ----- -0.881 -0.968 2.064 ----- RESID 29 (G): ----- ----- -1.706 -2.079 ----- ----- RESID 30 (A): ----- ----- -1.318 -1.803 0.510 ----- RESID 31 (I): ----- ----- -1.420 -0.757 1.654 ----- RESID 32 (I): ----- ----- 0.012 -3.896 2.793 ----- RESID 33 (G): ----- ----- -1.692 2.914 ----- ----- RESID 34 (L): ----- ----- -2.432 -0.754 0.936 ----- RESID 35 (M): ----- ----- -2.081 -1.040 2.275 ----- RESID 36 (V): ----- ----- -0.570 -3.013 1.615 ----- RESID 37 (G): ----- ----- -2.972 3.546 ----- ----- RESID 38 (G): ----- ----- -3.701 -1.833 ----- ----- RESID 39 (V): ----- ----- -3.406 -1.805 1.520 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.791 ppm Count: 30 Average Difference: 1.438 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.971 ppm Count: 30 Average Difference: 1.111 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 2.218 ppm Count: 25 Average Difference: -1.694 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.417 -1.717 RESID 10 (Y): CA 54.200 54.200 57.116 -2.916 RESID 10 (Y): CB 37.700 37.700 40.178 -2.478 RESID 11 (E): C 173.200 173.200 175.519 -2.319 RESID 11 (E): CA 54.500 54.500 56.259 -1.759 RESID 11 (E): CB 31.400 31.400 29.808 1.592 RESID 12 (V): C 174.100 174.100 175.316 -1.216 RESID 12 (V): CA 61.000 61.000 61.680 -0.680 RESID 12 (V): CB 35.400 35.400 32.395 3.005 RESID 13 (H): C 172.900 172.900 174.610 -1.710 RESID 13 (H): CA 54.200 54.200 55.519 -1.319 RESID 13 (H): CB 31.200 31.200 30.107 1.093 RESID 14 (H): C 171.900 171.900 173.865 -1.965 RESID 14 (H): CA 53.700 53.700 55.623 -1.923 RESID 14 (H): CB 35.400 35.400 30.328 5.072 RESID 15 (Q): C 173.400 173.400 174.996 -1.596 RESID 15 (Q): CA 54.600 54.600 55.434 -0.834 RESID 15 (Q): CB 33.700 33.700 30.038 3.662 RESID 16 (K): C 173.500 173.500 175.067 -1.567 RESID 16 (K): CA 54.300 54.300 56.389 -2.089 RESID 16 (K): CB 36.200 36.200 33.047 3.153 RESID 17 (L): C 174.700 174.700 176.048 -1.348 RESID 17 (L): CA 53.900 53.900 54.048 -0.148 RESID 17 (L): CB 44.900 44.900 43.272 1.628 RESID 18 (V): C 174.100 174.100 174.966 -0.866 RESID 18 (V): CA 60.600 60.600 61.789 -1.189 RESID 18 (V): CB 35.300 35.300 31.674 3.626 RESID 19 (F): C 172.700 172.700 175.200 -2.500 RESID 19 (F): CA 56.100 56.100 57.341 -1.241 RESID 19 (F): CB 42.200 42.200 39.177 3.023 RESID 20 (F): C 172.300 172.300 174.460 -2.160 RESID 20 (F): CA 56.000 56.000 57.945 -1.945 RESID 20 (F): CB 42.900 42.900 42.124 0.776 RESID 21 (A): C 175.100 175.100 176.367 -1.267 RESID 21 (A): CA 49.700 49.700 51.905 -2.205 RESID 21 (A): CB 22.100 22.100 19.372 2.728 RESID 22 (E): C 176.000 176.000 175.872 0.128 RESID 22 (E): CA 54.400 54.400 55.344 -0.944 RESID 22 (E): CB 33.900 33.900 32.114 1.786 RESID 23 (D): C 174.400 174.400 175.990 -1.590 RESID 23 (D): CA 56.500 56.500 54.331 2.169 RESID 23 (D): CB 39.100 39.100 39.137 -0.037 RESID 24 (V): C 176.800 176.800 177.331 -0.531 RESID 24 (V): CA 60.100 60.100 61.900 -1.800 RESID 24 (V): CB 32.700 32.700 32.647 0.053 RESID 25 (G): C 171.500 171.500 174.377 -2.877 RESID 25 (G): CA 46.500 46.500 45.750 0.750 RESID 26 (S): C 173.800 173.800 173.488 0.312 RESID 26 (S): CA 55.700 55.700 58.046 -2.346 RESID 26 (S): CB 65.300 65.300 63.855 1.446 RESID 27 (N): C 174.300 174.300 176.730 -2.430 RESID 27 (N): CA 53.100 53.100 53.367 -0.267 RESID 27 (N): CB 40.800 40.800 39.247 1.553 RESID 28 (K): C 175.300 175.300 176.931 -1.631 RESID 28 (K): CA 55.500 55.500 57.485 -1.985 RESID 28 (K): CB 35.500 35.500 32.617 2.883 RESID 29 (G): C 171.700 171.700 173.775 -2.075 RESID 29 (G): CA 43.500 43.500 45.566 -2.066 RESID 30 (A): C 175.200 175.200 176.563 -1.363 RESID 30 (A): CA 49.800 49.800 51.557 -1.757 RESID 30 (A): CB 21.300 21.300 20.366 0.934 RESID 31 (I): C 173.600 173.600 175.101 -1.501 RESID 31 (I): CA 60.800 60.800 61.536 -0.736 RESID 31 (I): CB 39.900 39.900 38.900 1.000 RESID 32 (I): C 175.700 175.700 175.943 -0.243 RESID 32 (I): CA 57.200 57.200 61.162 -3.962 RESID 32 (I): CB 42.200 42.200 39.407 2.793 RESID 33 (G): C 171.700 171.700 173.469 -1.769 RESID 33 (G): CA 48.100 48.100 45.009 3.091 RESID 34 (L): C 173.200 173.200 176.018 -2.818 RESID 34 (L): CA 54.200 54.200 55.077 -0.877 RESID 34 (L): CB 45.800 45.800 43.812 1.988 RESID 35 (M): C 172.900 172.900 175.256 -2.356 RESID 35 (M): CA 54.100 54.100 54.821 -0.721 RESID 35 (M): CB 36.400 36.400 35.002 1.398 RESID 36 (V): C 175.400 175.400 177.031 -1.631 RESID 36 (V): CA 58.900 58.900 61.642 -2.742 RESID 36 (V): CB 35.100 35.100 32.682 2.418 RESID 37 (G): C 172.300 172.300 174.770 -2.470 RESID 37 (G): CA 48.300 48.300 45.460 2.840 RESID 38 (G): C 171.300 171.300 173.552 -2.252 RESID 38 (G): CA 44.100 44.100 45.256 -1.156 RESID 39 (V): C 173.500 173.500 176.429 -2.929 RESID 39 (V): CA 60.600 60.600 61.197 -0.598 RESID 39 (V): CB 34.100 34.100 34.175 -0.075 N HA C CA CB H RESID 11 (E): ----- ----- -2.319 -1.759 1.592 ----- RESID 12 (V): ----- ----- -1.216 -0.680 3.005 ----- RESID 13 (H): ----- ----- -1.710 -1.319 1.093 ----- RESID 14 (H): ----- ----- -1.965 -1.923 5.072 ----- RESID 15 (Q): ----- ----- -1.596 -0.834 3.662 ----- RESID 16 (K): ----- ----- -1.567 -2.089 3.153 ----- RESID 17 (L): ----- ----- -1.348 -0.148 1.628 ----- RESID 18 (V): ----- ----- -0.866 -1.189 3.626 ----- RESID 19 (F): ----- ----- -2.500 -1.241 3.023 ----- RESID 20 (F): ----- ----- -2.160 -1.945 0.776 ----- RESID 21 (A): ----- ----- -1.267 -2.205 2.728 ----- RESID 22 (E): ----- ----- 0.128 -0.944 1.786 ----- RESID 23 (D): ----- ----- -1.590 2.169 -0.037 ----- RESID 24 (V): ----- ----- -0.531 -1.800 0.053 ----- RESID 25 (G): ----- ----- -2.877 0.750 ----- ----- RESID 26 (S): ----- ----- 0.312 -2.346 1.446 ----- RESID 27 (N): ----- ----- -2.430 -0.267 1.553 ----- RESID 28 (K): ----- ----- -1.631 -1.985 2.883 ----- RESID 29 (G): ----- ----- -2.075 -2.066 ----- ----- RESID 30 (A): ----- ----- -1.363 -1.757 0.934 ----- RESID 31 (I): ----- ----- -1.501 -0.736 1.000 ----- RESID 32 (I): ----- ----- -0.243 -3.962 2.793 ----- RESID 33 (G): ----- ----- -1.769 3.091 ----- ----- RESID 34 (L): ----- ----- -2.818 -0.877 1.988 ----- RESID 35 (M): ----- ----- -2.356 -0.721 1.398 ----- RESID 36 (V): ----- ----- -1.631 -2.742 2.418 ----- RESID 37 (G): ----- ----- -2.470 2.840 ----- ----- RESID 38 (G): ----- ----- -2.252 -1.156 ----- ----- RESID 39 (V): ----- ----- -2.929 -0.598 -0.075 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.861 ppm Count: 30 Average Difference: 1.675 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.869 ppm Count: 30 Average Difference: 1.045 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 2.353 ppm Count: 25 Average Difference: -1.801 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 174.756 -1.056 RESID 10 (Y): CA 54.200 54.200 56.840 -2.640 RESID 10 (Y): CB 37.700 37.700 40.885 -3.185 RESID 11 (E): C 173.200 173.200 174.480 -1.280 RESID 11 (E): CA 54.500 54.500 56.333 -1.833 RESID 11 (E): CB 31.400 31.400 31.853 -0.453 RESID 12 (V): C 174.100 174.100 174.770 -0.670 RESID 12 (V): CA 61.000 61.000 61.827 -0.827 RESID 12 (V): CB 35.400 35.400 32.994 2.406 RESID 13 (H): C 172.900 172.900 173.928 -1.028 RESID 13 (H): CA 54.200 54.200 56.241 -2.041 RESID 13 (H): CB 31.200 31.200 31.239 -0.039 RESID 14 (H): C 171.900 171.900 173.719 -1.819 RESID 14 (H): CA 53.700 53.700 55.398 -1.698 RESID 14 (H): CB 35.400 35.400 30.578 4.822 RESID 15 (Q): C 173.400 173.400 174.993 -1.593 RESID 15 (Q): CA 54.600 54.600 55.633 -1.033 RESID 15 (Q): CB 33.700 33.700 29.601 4.099 RESID 16 (K): C 173.500 173.500 175.371 -1.871 RESID 16 (K): CA 54.300 54.300 56.111 -1.810 RESID 16 (K): CB 36.200 36.200 33.173 3.027 RESID 17 (L): C 174.700 174.700 175.971 -1.271 RESID 17 (L): CA 53.900 53.900 54.348 -0.448 RESID 17 (L): CB 44.900 44.900 43.494 1.406 RESID 18 (V): C 174.100 174.100 175.020 -0.920 RESID 18 (V): CA 60.600 60.600 62.003 -1.403 RESID 18 (V): CB 35.300 35.300 32.297 3.003 RESID 19 (F): C 172.700 172.700 175.111 -2.411 RESID 19 (F): CA 56.100 56.100 57.417 -1.317 RESID 19 (F): CB 42.200 42.200 39.394 2.806 RESID 20 (F): C 172.300 172.300 174.181 -1.881 RESID 20 (F): CA 56.000 56.000 56.935 -0.935 RESID 20 (F): CB 42.900 42.900 40.952 1.948 RESID 21 (A): C 175.100 175.100 176.298 -1.198 RESID 21 (A): CA 49.700 49.700 51.945 -2.245 RESID 21 (A): CB 22.100 22.100 19.315 2.785 RESID 22 (E): C 176.000 176.000 174.805 1.195 RESID 22 (E): CA 54.400 54.400 56.861 -2.461 RESID 22 (E): CB 33.900 33.900 31.405 2.495 RESID 23 (D): C 174.400 174.400 175.754 -1.354 RESID 23 (D): CA 56.500 56.500 54.900 1.600 RESID 23 (D): CB 39.100 39.100 40.143 -1.043 RESID 24 (V): C 176.800 176.800 177.027 -0.227 RESID 24 (V): CA 60.100 60.100 62.113 -2.013 RESID 24 (V): CB 32.700 32.700 31.956 0.744 RESID 25 (G): C 171.500 171.500 174.053 -2.553 RESID 25 (G): CA 46.500 46.500 44.746 1.754 RESID 26 (S): C 173.800 173.800 174.487 -0.687 RESID 26 (S): CA 55.700 55.700 58.320 -2.620 RESID 26 (S): CB 65.300 65.300 63.258 2.042 RESID 27 (N): C 174.300 174.300 176.775 -2.475 RESID 27 (N): CA 53.100 53.100 52.245 0.855 RESID 27 (N): CB 40.800 40.800 39.397 1.403 RESID 28 (K): C 175.300 175.300 177.158 -1.858 RESID 28 (K): CA 55.500 55.500 58.130 -2.630 RESID 28 (K): CB 35.500 35.500 32.416 3.084 RESID 29 (G): C 171.700 171.700 172.741 -1.041 RESID 29 (G): CA 43.500 43.500 44.640 -1.140 RESID 30 (A): C 175.200 175.200 176.784 -1.584 RESID 30 (A): CA 49.800 49.800 52.029 -2.229 RESID 30 (A): CB 21.300 21.300 19.105 2.195 RESID 31 (I): C 173.600 173.600 174.954 -1.354 RESID 31 (I): CA 60.800 60.800 61.364 -0.564 RESID 31 (I): CB 39.900 39.900 39.462 0.438 RESID 32 (I): C 175.700 175.700 175.846 -0.146 RESID 32 (I): CA 57.200 57.200 61.527 -4.327 RESID 32 (I): CB 42.200 42.200 39.991 2.209 RESID 33 (G): C 171.700 171.700 173.519 -1.819 RESID 33 (G): CA 48.100 48.100 45.227 2.873 RESID 34 (L): C 173.200 173.200 176.175 -2.975 RESID 34 (L): CA 54.200 54.200 54.422 -0.222 RESID 34 (L): CB 45.800 45.800 44.832 0.968 RESID 35 (M): C 172.900 172.900 175.301 -2.401 RESID 35 (M): CA 54.100 54.100 55.057 -0.957 RESID 35 (M): CB 36.400 36.400 33.389 3.011 RESID 36 (V): C 175.400 175.400 176.157 -0.757 RESID 36 (V): CA 58.900 58.900 61.801 -2.901 RESID 36 (V): CB 35.100 35.100 32.182 2.918 RESID 37 (G): C 172.300 172.300 174.558 -2.258 RESID 37 (G): CA 48.300 48.300 44.983 3.317 RESID 38 (G): C 171.300 171.300 174.118 -2.818 RESID 38 (G): CA 44.100 44.100 44.354 -0.254 RESID 39 (V): C 173.500 173.500 175.808 -2.308 RESID 39 (V): CA 60.600 60.600 62.190 -1.590 RESID 39 (V): CB 34.100 34.100 32.695 1.405 N HA C CA CB H RESID 11 (E): ----- ----- -1.280 -1.833 -0.453 ----- RESID 12 (V): ----- ----- -0.670 -0.827 2.406 ----- RESID 13 (H): ----- ----- -1.028 -2.041 -0.039 ----- RESID 14 (H): ----- ----- -1.819 -1.698 4.822 ----- RESID 15 (Q): ----- ----- -1.593 -1.033 4.099 ----- RESID 16 (K): ----- ----- -1.871 -1.810 3.027 ----- RESID 17 (L): ----- ----- -1.271 -0.448 1.406 ----- RESID 18 (V): ----- ----- -0.920 -1.403 3.003 ----- RESID 19 (F): ----- ----- -2.411 -1.317 2.806 ----- RESID 20 (F): ----- ----- -1.881 -0.935 1.948 ----- RESID 21 (A): ----- ----- -1.198 -2.245 2.785 ----- RESID 22 (E): ----- ----- 1.195 -2.461 2.495 ----- RESID 23 (D): ----- ----- -1.354 1.600 -1.043 ----- RESID 24 (V): ----- ----- -0.227 -2.013 0.744 ----- RESID 25 (G): ----- ----- -2.553 1.754 ----- ----- RESID 26 (S): ----- ----- -0.687 -2.620 2.042 ----- RESID 27 (N): ----- ----- -2.475 0.855 1.403 ----- RESID 28 (K): ----- ----- -1.858 -2.630 3.084 ----- RESID 29 (G): ----- ----- -1.041 -1.140 ----- ----- RESID 30 (A): ----- ----- -1.584 -2.229 2.195 ----- RESID 31 (I): ----- ----- -1.354 -0.564 0.438 ----- RESID 32 (I): ----- ----- -0.146 -4.327 2.209 ----- RESID 33 (G): ----- ----- -1.819 2.873 ----- ----- RESID 34 (L): ----- ----- -2.975 -0.222 0.968 ----- RESID 35 (M): ----- ----- -2.401 -0.957 3.011 ----- RESID 36 (V): ----- ----- -0.757 -2.901 2.918 ----- RESID 37 (G): ----- ----- -2.258 3.317 ----- ----- RESID 38 (G): ----- ----- -2.818 -0.254 ----- ----- RESID 39 (V): ----- ----- -2.308 -1.590 1.405 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.723 ppm Count: 30 Average Difference: 1.481 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.992 ppm Count: 30 Average Difference: 1.058 +/- 1.716 ppm DATA CS_STAT_INFO CB RMS: 2.447 ppm Count: 25 Average Difference: -1.780 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 173.700 173.700 175.457 -1.757 RESID 10 (Y): CA 54.200 54.200 57.316 -3.116 RESID 10 (Y): CB 37.700 37.700 40.095 -2.395 RESID 11 (E): C 173.200 173.200 175.517 -2.317 RESID 11 (E): CA 54.500 54.500 56.204 -1.704 RESID 11 (E): CB 31.400 31.400 29.941 1.459 RESID 12 (V): C 174.100 174.100 174.988 -0.888 RESID 12 (V): CA 61.000 61.000 61.439 -0.439 RESID 12 (V): CB 35.400 35.400 32.094 3.306 RESID 13 (H): C 172.900 172.900 175.073 -2.173 RESID 13 (H): CA 54.200 54.200 55.617 -1.417 RESID 13 (H): CB 31.200 31.200 30.475 0.725 RESID 14 (H): C 171.900 171.900 175.107 -3.207 RESID 14 (H): CA 53.700 53.700 55.312 -1.612 RESID 14 (H): CB 35.400 35.400 31.161 4.239 RESID 15 (Q): C 173.400 173.400 175.933 -2.533 RESID 15 (Q): CA 54.600 54.600 55.339 -0.739 RESID 15 (Q): CB 33.700 33.700 30.036 3.664 RESID 16 (K): C 173.500 173.500 175.294 -1.794 RESID 16 (K): CA 54.300 54.300 56.257 -1.957 RESID 16 (K): CB 36.200 36.200 33.360 2.840 RESID 17 (L): C 174.700 174.700 175.842 -1.142 RESID 17 (L): CA 53.900 53.900 54.602 -0.702 RESID 17 (L): CB 44.900 44.900 43.461 1.439 RESID 18 (V): C 174.100 174.100 175.172 -1.072 RESID 18 (V): CA 60.600 60.600 61.551 -0.951 RESID 18 (V): CB 35.300 35.300 31.565 3.735 RESID 19 (F): C 172.700 172.700 175.232 -2.532 RESID 19 (F): CA 56.100 56.100 57.530 -1.430 RESID 19 (F): CB 42.200 42.200 38.931 3.269 RESID 20 (F): C 172.300 172.300 174.134 -1.834 RESID 20 (F): CA 56.000 56.000 56.849 -0.849 RESID 20 (F): CB 42.900 42.900 41.023 1.877 RESID 21 (A): C 175.100 175.100 176.561 -1.461 RESID 21 (A): CA 49.700 49.700 51.891 -2.191 RESID 21 (A): CB 22.100 22.100 19.449 2.651 RESID 22 (E): C 176.000 176.000 175.488 0.512 RESID 22 (E): CA 54.400 54.400 55.204 -0.804 RESID 22 (E): CB 33.900 33.900 31.791 2.110 RESID 23 (D): C 174.400 174.400 176.280 -1.880 RESID 23 (D): CA 56.500 56.500 53.838 2.662 RESID 23 (D): CB 39.100 39.100 39.132 -0.032 RESID 24 (V): C 176.800 176.800 177.145 -0.345 RESID 24 (V): CA 60.100 60.100 62.304 -2.204 RESID 24 (V): CB 32.700 32.700 32.049 0.651 RESID 25 (G): C 171.500 171.500 173.658 -2.158 RESID 25 (G): CA 46.500 46.500 44.223 2.277 RESID 26 (S): C 173.800 173.800 173.028 0.772 RESID 26 (S): CA 55.700 55.700 58.106 -2.406 RESID 26 (S): CB 65.300 65.300 63.370 1.931 RESID 27 (N): C 174.300 174.300 176.737 -2.437 RESID 27 (N): CA 53.100 53.100 52.223 0.877 RESID 27 (N): CB 40.800 40.800 38.828 1.972 RESID 28 (K): C 175.300 175.300 176.961 -1.661 RESID 28 (K): CA 55.500 55.500 57.344 -1.844 RESID 28 (K): CB 35.500 35.500 32.594 2.906 RESID 29 (G): C 171.700 171.700 173.600 -1.900 RESID 29 (G): CA 43.500 43.500 44.628 -1.128 RESID 30 (A): C 175.200 175.200 176.633 -1.433 RESID 30 (A): CA 49.800 49.800 51.554 -1.754 RESID 30 (A): CB 21.300 21.300 20.315 0.985 RESID 31 (I): C 173.600 173.600 174.960 -1.360 RESID 31 (I): CA 60.800 60.800 61.446 -0.646 RESID 31 (I): CB 39.900 39.900 38.889 1.011 RESID 32 (I): C 175.700 175.700 176.112 -0.412 RESID 32 (I): CA 57.200 57.200 61.302 -4.102 RESID 32 (I): CB 42.200 42.200 39.583 2.617 RESID 33 (G): C 171.700 171.700 173.546 -1.846 RESID 33 (G): CA 48.100 48.100 45.144 2.956 RESID 34 (L): C 173.200 173.200 176.549 -3.349 RESID 34 (L): CA 54.200 54.200 54.251 -0.051 RESID 34 (L): CB 45.800 45.800 44.491 1.309 RESID 35 (M): C 172.900 172.900 174.996 -2.096 RESID 35 (M): CA 54.100 54.100 54.808 -0.708 RESID 35 (M): CB 36.400 36.400 32.491 3.909 RESID 36 (V): C 175.400 175.400 174.934 0.466 RESID 36 (V): CA 58.900 58.900 61.923 -3.023 RESID 36 (V): CB 35.100 35.100 34.119 0.981 RESID 37 (G): C 172.300 172.300 174.020 -1.720 RESID 37 (G): CA 48.300 48.300 44.884 3.416 RESID 38 (G): C 171.300 171.300 174.180 -2.880 RESID 38 (G): CA 44.100 44.100 45.817 -1.717 RESID 39 (V): C 173.500 173.500 176.637 -3.137 RESID 39 (V): CA 60.600 60.600 61.364 -0.764 RESID 39 (V): CB 34.100 34.100 33.305 0.795 N HA C CA CB H RESID 11 (E): ----- ----- -2.317 -1.704 1.459 ----- RESID 12 (V): ----- ----- -0.888 -0.439 3.306 ----- RESID 13 (H): ----- ----- -2.173 -1.417 0.725 ----- RESID 14 (H): ----- ----- -3.207 -1.612 4.239 ----- RESID 15 (Q): ----- ----- -2.533 -0.739 3.664 ----- RESID 16 (K): ----- ----- -1.794 -1.957 2.840 ----- RESID 17 (L): ----- ----- -1.142 -0.702 1.439 ----- RESID 18 (V): ----- ----- -1.072 -0.951 3.735 ----- RESID 19 (F): ----- ----- -2.532 -1.430 3.269 ----- RESID 20 (F): ----- ----- -1.834 -0.849 1.877 ----- RESID 21 (A): ----- ----- -1.461 -2.191 2.651 ----- RESID 22 (E): ----- ----- 0.512 -0.804 2.110 ----- RESID 23 (D): ----- ----- -1.880 2.662 -0.032 ----- RESID 24 (V): ----- ----- -0.345 -2.204 0.651 ----- RESID 25 (G): ----- ----- -2.158 2.277 ----- ----- RESID 26 (S): ----- ----- 0.772 -2.406 1.931 ----- RESID 27 (N): ----- ----- -2.437 0.877 1.972 ----- RESID 28 (K): ----- ----- -1.661 -1.844 2.906 ----- RESID 29 (G): ----- ----- -1.900 -1.128 ----- ----- RESID 30 (A): ----- ----- -1.433 -1.754 0.985 ----- RESID 31 (I): ----- ----- -1.360 -0.646 1.011 ----- RESID 32 (I): ----- ----- -0.412 -4.102 2.617 ----- RESID 33 (G): ----- ----- -1.846 2.956 ----- ----- RESID 34 (L): ----- ----- -3.349 -0.051 1.309 ----- RESID 35 (M): ----- ----- -2.096 -0.708 3.909 ----- RESID 36 (V): ----- ----- 0.466 -3.023 0.981 ----- RESID 37 (G): ----- ----- -1.720 3.416 ----- ----- RESID 38 (G): ----- ----- -2.880 -1.717 ----- ----- RESID 39 (V): ----- ----- -3.137 -0.764 0.795 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.950 ppm Count: 30 Average Difference: 1.652 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 30 Average Difference: 0.869 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 2.403 ppm Count: 25 Average Difference: -1.918 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm