For BMRB entry 18127: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.777 -0.777 RESID 10 (Y): CA 57.300 57.300 57.263 0.037 RESID 10 (Y): CB 42.100 42.100 39.843 2.257 RESID 12 (V): C 174.600 174.600 175.679 -1.079 RESID 12 (V): CA 60.400 60.400 61.963 -1.563 RESID 12 (V): CB 35.300 35.300 33.247 2.053 RESID 13 (H): C 174.200 174.200 174.319 -0.119 RESID 13 (H): CA 54.200 54.200 55.464 -1.264 RESID 13 (H): CB 34.800 34.800 31.326 3.474 RESID 14 (H): C 174.200 174.200 173.714 0.486 RESID 14 (H): CA 55.400 55.400 55.043 0.357 RESID 14 (H): CB 33.100 33.100 31.966 1.133 RESID 15 (Q): N 123.800 123.800 118.869 4.931 RESID 15 (Q): C 173.600 173.600 174.432 -0.832 RESID 15 (Q): CA 55.000 55.000 54.994 0.006 RESID 15 (Q): CB 33.500 33.500 31.596 1.903 RESID 16 (K): N 126.400 126.400 121.369 5.031 RESID 16 (K): C 174.100 174.100 175.420 -1.320 RESID 16 (K): CA 54.700 54.700 56.323 -1.623 RESID 16 (K): CB 36.000 36.000 33.838 2.162 RESID 17 (L): C 174.600 174.600 176.383 -1.783 RESID 17 (L): CA 54.500 54.500 54.300 0.200 RESID 17 (L): CB 46.400 46.400 42.382 4.018 RESID 18 (V): C 172.800 172.800 174.953 -2.153 RESID 18 (V): CA 60.900 60.900 61.810 -0.910 RESID 18 (V): CB 35.600 35.600 33.080 2.520 RESID 19 (F): C 171.900 171.900 174.968 -3.068 RESID 19 (F): CA 56.500 56.500 57.764 -1.264 RESID 19 (F): CB 42.600 42.600 39.720 2.880 RESID 20 (F): C 172.200 172.200 174.235 -2.035 RESID 20 (F): CA 56.000 56.000 56.981 -0.981 RESID 20 (F): CB 42.900 42.900 40.263 2.637 RESID 21 (A): C 175.000 175.000 176.637 -1.637 RESID 21 (A): CA 50.100 50.100 52.099 -2.000 RESID 21 (A): CB 22.700 22.700 19.633 3.067 RESID 22 (E): C 174.900 174.900 174.641 0.259 RESID 22 (E): CA 53.900 53.900 56.303 -2.403 RESID 22 (E): CB 34.100 34.100 30.598 3.502 RESID 23 (D): N 126.900 126.900 124.237 2.663 RESID 23 (D): C 174.200 174.200 175.392 -1.192 RESID 23 (D): CA 56.800 56.800 55.156 1.644 RESID 23 (D): CB 39.200 39.200 41.462 -2.262 RESID 24 (V): N 121.200 121.200 125.599 -4.399 RESID 24 (V): C 174.500 174.500 176.501 -2.001 RESID 24 (V): CA 60.300 60.300 61.575 -1.276 RESID 24 (V): CB 32.900 32.900 33.499 -0.599 RESID 25 (G): N 118.000 118.000 114.489 3.511 RESID 25 (G): C 171.300 171.300 174.342 -3.042 RESID 25 (G): CA 47.000 47.000 46.081 0.918 RESID 26 (S): N 112.600 112.600 118.579 -5.979 RESID 26 (S): C 174.100 174.100 174.047 0.053 RESID 26 (S): CA 56.400 56.400 57.713 -1.313 RESID 26 (S): CB 65.700 65.700 64.710 0.990 RESID 27 (N): N 124.000 124.000 119.620 4.380 RESID 27 (N): C 174.300 174.300 176.144 -1.844 RESID 27 (N): CA 53.300 53.300 53.137 0.163 RESID 27 (N): CB 40.400 40.400 38.953 1.447 RESID 28 (K): N 124.000 124.000 120.246 3.754 RESID 28 (K): C 173.600 173.600 177.958 -4.358 RESID 28 (K): CA 55.500 55.500 57.474 -1.974 RESID 28 (K): CB 35.000 35.000 32.385 2.615 RESID 29 (G): N 107.500 107.500 108.656 -1.156 RESID 29 (G): C 171.400 171.400 173.305 -1.905 RESID 29 (G): CA 44.000 44.000 44.462 -0.462 RESID 30 (A): N 127.800 127.800 125.512 2.288 RESID 30 (A): C 174.800 174.800 176.443 -1.643 RESID 30 (A): CA 49.900 49.900 51.241 -1.341 RESID 30 (A): CB 22.700 22.700 20.526 2.174 RESID 31 (I): N 117.900 117.900 118.433 -0.533 RESID 31 (I): C 174.100 174.100 174.803 -0.703 RESID 31 (I): CA 60.800 60.800 60.842 -0.042 RESID 31 (I): CB 40.200 40.200 39.425 0.775 RESID 32 (I): C 174.800 174.800 175.915 -1.115 RESID 32 (I): CA 58.200 58.200 61.139 -2.939 RESID 32 (I): CB 42.400 42.400 39.485 2.915 RESID 33 (G): N 110.800 110.800 114.309 -3.509 RESID 33 (G): C 171.600 171.600 173.521 -1.921 RESID 33 (G): CA 48.800 48.800 45.146 3.654 RESID 34 (L): C 173.500 173.500 176.134 -2.634 RESID 34 (L): CA 53.800 53.800 54.507 -0.707 RESID 34 (L): CB 45.900 45.900 44.078 1.822 RESID 35 (M): N 122.100 122.100 122.979 -0.879 RESID 35 (M): C 173.300 173.300 174.793 -1.493 RESID 35 (M): CA 54.400 54.400 55.200 -0.800 RESID 35 (M): CB 37.100 37.100 33.811 3.289 RESID 36 (V): N 124.300 124.300 124.989 -0.689 RESID 36 (V): C 175.200 175.200 175.718 -0.518 RESID 36 (V): CA 59.700 59.700 62.038 -2.338 RESID 36 (V): CB 34.900 34.900 30.982 3.918 RESID 37 (G): N 116.500 116.500 112.091 4.409 RESID 37 (G): C 171.000 171.000 174.006 -3.006 RESID 37 (G): CA 44.900 44.900 45.412 -0.512 RESID 38 (G): N 104.200 104.200 110.417 -6.217 RESID 38 (G): C 170.400 170.400 172.825 -2.425 RESID 38 (G): CA 44.800 44.800 45.052 -0.252 RESID 39 (V): N 114.700 114.700 118.359 -3.659 RESID 39 (V): C 173.200 173.200 175.720 -2.520 RESID 39 (V): CA 61.100 61.100 60.849 0.251 RESID 39 (V): CB 35.200 35.200 34.243 0.957 N HA C CA CB H RESID 12 (V): ----- ----- -1.079 -1.563 2.053 ----- RESID 13 (H): ----- ----- -0.119 -1.264 3.474 ----- RESID 14 (H): ----- ----- 0.486 0.357 1.133 ----- RESID 15 (Q): 4.931 ----- -0.832 0.006 1.903 ----- RESID 16 (K): 5.031 ----- -1.320 -1.623 2.162 ----- RESID 17 (L): ----- ----- -1.783 0.200 4.018 ----- RESID 18 (V): ----- ----- -2.153 -0.910 2.520 ----- RESID 19 (F): ----- ----- -3.068 -1.264 2.880 ----- RESID 20 (F): ----- ----- -2.035 -0.981 2.637 ----- RESID 21 (A): ----- ----- -1.637 -2.000 3.067 ----- RESID 22 (E): ----- ----- 0.259 -2.403 3.502 ----- RESID 23 (D): 2.663 ----- -1.192 1.644 -2.262 ----- RESID 24 (V): -4.399 ----- -2.001 -1.276 -0.599 ----- RESID 25 (G): 3.511 ----- -3.042 0.918 ----- ----- RESID 26 (S): -5.979 ----- 0.053 -1.313 0.990 ----- RESID 27 (N): 4.380 ----- -1.844 0.163 1.447 ----- RESID 28 (K): 3.754 ----- -4.358 -1.974 2.615 ----- RESID 29 (G): -1.156 ----- -1.905 -0.462 ----- ----- RESID 30 (A): 2.288 ----- -1.643 -1.341 2.174 ----- RESID 31 (I): -0.533 ----- -0.703 -0.042 0.775 ----- RESID 32 (I): ----- ----- -1.115 -2.939 2.915 ----- RESID 33 (G): -3.509 ----- -1.921 3.654 ----- ----- RESID 34 (L): ----- ----- -2.634 -0.707 1.822 ----- RESID 35 (M): -0.879 ----- -1.493 -0.800 3.289 ----- RESID 36 (V): -0.689 ----- -0.518 -2.338 3.918 ----- RESID 37 (G): 4.409 ----- -3.006 -0.512 ----- ----- RESID 38 (G): -6.217 ----- -2.425 -0.252 ----- ----- RESID 39 (V): -3.659 ----- -2.520 0.251 0.957 ----- DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 17 Average Difference: -0.232 +/- 3.940 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: 1.931 ppm Count: 29 Average Difference: 1.597 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 29 Average Difference: 0.646 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 2.500 ppm Count: 24 Average Difference: -2.069 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.000 0.000 RESID 10 (Y): CA 57.300 57.300 57.103 0.197 RESID 10 (Y): CB 42.100 42.100 39.750 2.350 RESID 12 (V): C 174.600 174.600 175.596 -0.996 RESID 12 (V): CA 60.400 60.400 61.961 -1.561 RESID 12 (V): CB 35.300 35.300 32.962 2.338 RESID 13 (H): C 174.200 174.200 173.850 0.350 RESID 13 (H): CA 54.200 54.200 55.225 -1.025 RESID 13 (H): CB 34.800 34.800 30.668 4.132 RESID 14 (H): C 174.200 174.200 173.870 0.330 RESID 14 (H): CA 55.400 55.400 55.077 0.323 RESID 14 (H): CB 33.100 33.100 32.415 0.685 RESID 15 (Q): N 123.800 123.800 119.257 4.543 RESID 15 (Q): C 173.600 173.600 174.014 -0.414 RESID 15 (Q): CA 55.000 55.000 55.241 -0.241 RESID 15 (Q): CB 33.500 33.500 30.632 2.868 RESID 16 (K): N 126.400 126.400 121.084 5.316 RESID 16 (K): C 174.100 174.100 174.993 -0.893 RESID 16 (K): CA 54.700 54.700 55.906 -1.206 RESID 16 (K): CB 36.000 36.000 33.769 2.231 RESID 17 (L): C 174.600 174.600 175.781 -1.181 RESID 17 (L): CA 54.500 54.500 54.826 -0.326 RESID 17 (L): CB 46.400 46.400 43.085 3.315 RESID 18 (V): C 172.800 172.800 175.189 -2.389 RESID 18 (V): CA 60.900 60.900 62.199 -1.299 RESID 18 (V): CB 35.600 35.600 34.013 1.587 RESID 19 (F): C 171.900 171.900 175.259 -3.359 RESID 19 (F): CA 56.500 56.500 57.658 -1.158 RESID 19 (F): CB 42.600 42.600 39.906 2.695 RESID 20 (F): C 172.200 172.200 173.743 -1.543 RESID 20 (F): CA 56.000 56.000 57.011 -1.011 RESID 20 (F): CB 42.900 42.900 40.451 2.449 RESID 21 (A): C 175.000 175.000 176.657 -1.657 RESID 21 (A): CA 50.100 50.100 52.257 -2.157 RESID 21 (A): CB 22.700 22.700 20.022 2.678 RESID 22 (E): C 174.900 174.900 174.674 0.226 RESID 22 (E): CA 53.900 53.900 55.654 -1.754 RESID 22 (E): CB 34.100 34.100 32.009 2.091 RESID 23 (D): N 126.900 126.900 121.664 5.236 RESID 23 (D): C 174.200 174.200 175.855 -1.655 RESID 23 (D): CA 56.800 56.800 54.424 2.376 RESID 23 (D): CB 39.200 39.200 41.055 -1.855 RESID 24 (V): N 121.200 121.200 125.306 -4.106 RESID 24 (V): C 174.500 174.500 175.933 -1.433 RESID 24 (V): CA 60.300 60.300 61.613 -1.313 RESID 24 (V): CB 32.900 32.900 34.030 -1.130 RESID 25 (G): N 118.000 118.000 115.831 2.169 RESID 25 (G): C 171.300 171.300 174.567 -3.267 RESID 25 (G): CA 47.000 47.000 46.156 0.844 RESID 26 (S): N 112.600 112.600 117.578 -4.978 RESID 26 (S): C 174.100 174.100 174.925 -0.825 RESID 26 (S): CA 56.400 56.400 56.708 -0.308 RESID 26 (S): CB 65.700 65.700 65.299 0.401 RESID 27 (N): N 124.000 124.000 118.528 5.472 RESID 27 (N): C 174.300 174.300 174.689 -0.389 RESID 27 (N): CA 53.300 53.300 53.245 0.055 RESID 27 (N): CB 40.400 40.400 38.669 1.731 RESID 28 (K): N 124.000 124.000 120.216 3.784 RESID 28 (K): C 173.600 173.600 177.080 -3.480 RESID 28 (K): CA 55.500 55.500 57.242 -1.742 RESID 28 (K): CB 35.000 35.000 31.581 3.419 RESID 29 (G): N 107.500 107.500 111.195 -3.695 RESID 29 (G): C 171.400 171.400 173.222 -1.822 RESID 29 (G): CA 44.000 44.000 45.025 -1.025 RESID 30 (A): N 127.800 127.800 125.933 1.867 RESID 30 (A): C 174.800 174.800 176.849 -2.049 RESID 30 (A): CA 49.900 49.900 51.251 -1.351 RESID 30 (A): CB 22.700 22.700 21.096 1.604 RESID 31 (I): N 117.900 117.900 118.283 -0.383 RESID 31 (I): C 174.100 174.100 174.620 -0.520 RESID 31 (I): CA 60.800 60.800 60.768 0.032 RESID 31 (I): CB 40.200 40.200 38.575 1.625 RESID 32 (I): C 174.800 174.800 175.925 -1.125 RESID 32 (I): CA 58.200 58.200 61.411 -3.211 RESID 32 (I): CB 42.400 42.400 39.556 2.844 RESID 33 (G): N 110.800 110.800 114.537 -3.737 RESID 33 (G): C 171.600 171.600 173.643 -2.043 RESID 33 (G): CA 48.800 48.800 45.077 3.723 RESID 34 (L): C 173.500 173.500 176.352 -2.852 RESID 34 (L): CA 53.800 53.800 54.383 -0.583 RESID 34 (L): CB 45.900 45.900 43.324 2.576 RESID 35 (M): N 122.100 122.100 124.591 -2.491 RESID 35 (M): C 173.300 173.300 175.389 -2.089 RESID 35 (M): CA 54.400 54.400 55.186 -0.786 RESID 35 (M): CB 37.100 37.100 33.675 3.425 RESID 36 (V): N 124.300 124.300 127.505 -3.205 RESID 36 (V): C 175.200 175.200 175.899 -0.699 RESID 36 (V): CA 59.700 59.700 61.914 -2.214 RESID 36 (V): CB 34.900 34.900 30.926 3.974 RESID 37 (G): N 116.500 116.500 113.177 3.323 RESID 37 (G): C 171.000 171.000 174.149 -3.149 RESID 37 (G): CA 44.900 44.900 45.162 -0.262 RESID 38 (G): N 104.200 104.200 110.888 -6.688 RESID 38 (G): C 170.400 170.400 172.805 -2.405 RESID 38 (G): CA 44.800 44.800 45.179 -0.379 RESID 39 (V): N 114.700 114.700 119.534 -4.834 RESID 39 (V): C 173.200 173.200 176.028 -2.828 RESID 39 (V): CA 61.100 61.100 60.923 0.177 RESID 39 (V): CB 35.200 35.200 33.925 1.275 N HA C CA CB H RESID 12 (V): ----- ----- -0.996 -1.561 2.338 ----- RESID 13 (H): ----- ----- 0.350 -1.025 4.132 ----- RESID 14 (H): ----- ----- 0.330 0.323 0.685 ----- RESID 15 (Q): 4.543 ----- -0.414 -0.241 2.868 ----- RESID 16 (K): 5.316 ----- -0.893 -1.206 2.231 ----- RESID 17 (L): ----- ----- -1.181 -0.326 3.315 ----- RESID 18 (V): ----- ----- -2.389 -1.299 1.587 ----- RESID 19 (F): ----- ----- -3.359 -1.158 2.695 ----- RESID 20 (F): ----- ----- -1.543 -1.011 2.449 ----- RESID 21 (A): ----- ----- -1.657 -2.157 2.678 ----- RESID 22 (E): ----- ----- 0.226 -1.754 2.091 ----- RESID 23 (D): 5.236 ----- -1.655 2.376 -1.855 ----- RESID 24 (V): -4.106 ----- -1.433 -1.313 -1.130 ----- RESID 25 (G): 2.169 ----- -3.267 0.844 ----- ----- RESID 26 (S): -4.978 ----- -0.825 -0.308 0.401 ----- RESID 27 (N): 5.472 ----- -0.389 0.055 1.731 ----- RESID 28 (K): 3.784 ----- -3.480 -1.742 3.419 ----- RESID 29 (G): -3.695 ----- -1.822 -1.025 ----- ----- RESID 30 (A): 1.867 ----- -2.049 -1.351 1.604 ----- RESID 31 (I): -0.383 ----- -0.520 0.032 1.625 ----- RESID 32 (I): ----- ----- -1.125 -3.211 2.844 ----- RESID 33 (G): -3.737 ----- -2.043 3.723 ----- ----- RESID 34 (L): ----- ----- -2.852 -0.583 2.576 ----- RESID 35 (M): -2.491 ----- -2.089 -0.786 3.425 ----- RESID 36 (V): -3.205 ----- -0.699 -2.214 3.974 ----- RESID 37 (G): 3.323 ----- -3.149 -0.262 ----- ----- RESID 38 (G): -6.688 ----- -2.405 -0.379 ----- ----- RESID 39 (V): -4.834 ----- -2.828 0.177 1.275 ----- DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 17 Average Difference: 0.142 +/- 4.283 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: 1.894 ppm Count: 29 Average Difference: 1.523 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 29 Average Difference: 0.593 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 2.489 ppm Count: 24 Average Difference: -2.054 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.858 -0.858 RESID 10 (Y): CA 57.300 57.300 57.642 -0.343 RESID 10 (Y): CB 42.100 42.100 39.483 2.617 RESID 12 (V): C 174.600 174.600 175.425 -0.825 RESID 12 (V): CA 60.400 60.400 62.084 -1.684 RESID 12 (V): CB 35.300 35.300 33.150 2.150 RESID 13 (H): C 174.200 174.200 173.711 0.489 RESID 13 (H): CA 54.200 54.200 54.823 -0.623 RESID 13 (H): CB 34.800 34.800 31.917 2.883 RESID 14 (H): C 174.200 174.200 174.175 0.025 RESID 14 (H): CA 55.400 55.400 56.127 -0.727 RESID 14 (H): CB 33.100 33.100 30.960 2.140 RESID 15 (Q): N 123.800 123.800 121.233 2.567 RESID 15 (Q): C 173.600 173.600 173.289 0.311 RESID 15 (Q): CA 55.000 55.000 54.298 0.702 RESID 15 (Q): CB 33.500 33.500 31.162 2.338 RESID 16 (K): N 126.400 126.400 119.938 6.462 RESID 16 (K): C 174.100 174.100 175.461 -1.361 RESID 16 (K): CA 54.700 54.700 56.097 -1.397 RESID 16 (K): CB 36.000 36.000 33.756 2.244 RESID 17 (L): C 174.600 174.600 176.089 -1.489 RESID 17 (L): CA 54.500 54.500 54.273 0.227 RESID 17 (L): CB 46.400 46.400 42.885 3.515 RESID 18 (V): C 172.800 172.800 174.820 -2.020 RESID 18 (V): CA 60.900 60.900 62.006 -1.106 RESID 18 (V): CB 35.600 35.600 33.790 1.810 RESID 19 (F): C 171.900 171.900 174.448 -2.548 RESID 19 (F): CA 56.500 56.500 57.327 -0.827 RESID 19 (F): CB 42.600 42.600 39.419 3.181 RESID 20 (F): C 172.200 172.200 174.209 -2.009 RESID 20 (F): CA 56.000 56.000 57.087 -1.087 RESID 20 (F): CB 42.900 42.900 40.406 2.494 RESID 21 (A): C 175.000 175.000 176.524 -1.524 RESID 21 (A): CA 50.100 50.100 52.116 -2.016 RESID 21 (A): CB 22.700 22.700 19.338 3.361 RESID 22 (E): C 174.900 174.900 174.497 0.403 RESID 22 (E): CA 53.900 53.900 56.500 -2.600 RESID 22 (E): CB 34.100 34.100 31.165 2.935 RESID 23 (D): N 126.900 126.900 123.944 2.956 RESID 23 (D): C 174.200 174.200 175.892 -1.692 RESID 23 (D): CA 56.800 56.800 54.794 2.006 RESID 23 (D): CB 39.200 39.200 41.074 -1.873 RESID 24 (V): N 121.200 121.200 121.822 -0.622 RESID 24 (V): C 174.500 174.500 176.693 -2.193 RESID 24 (V): CA 60.300 60.300 61.722 -1.422 RESID 24 (V): CB 32.900 32.900 33.530 -0.630 RESID 25 (G): N 118.000 118.000 116.299 1.701 RESID 25 (G): C 171.300 171.300 174.091 -2.791 RESID 25 (G): CA 47.000 47.000 45.883 1.117 RESID 26 (S): N 112.600 112.600 119.098 -6.498 RESID 26 (S): C 174.100 174.100 174.779 -0.679 RESID 26 (S): CA 56.400 56.400 57.390 -0.990 RESID 26 (S): CB 65.700 65.700 65.413 0.287 RESID 27 (N): N 124.000 124.000 119.151 4.849 RESID 27 (N): C 174.300 174.300 175.015 -0.715 RESID 27 (N): CA 53.300 53.300 53.150 0.150 RESID 27 (N): CB 40.400 40.400 38.869 1.531 RESID 28 (K): N 124.000 124.000 120.963 3.037 RESID 28 (K): C 173.600 173.600 177.148 -3.548 RESID 28 (K): CA 55.500 55.500 57.323 -1.823 RESID 28 (K): CB 35.000 35.000 31.749 3.251 RESID 29 (G): N 107.500 107.500 111.214 -3.714 RESID 29 (G): C 171.400 171.400 173.403 -2.003 RESID 29 (G): CA 44.000 44.000 45.012 -1.012 RESID 30 (A): N 127.800 127.800 125.161 2.639 RESID 30 (A): C 174.800 174.800 176.768 -1.968 RESID 30 (A): CA 49.900 49.900 51.467 -1.567 RESID 30 (A): CB 22.700 22.700 20.731 1.969 RESID 31 (I): N 117.900 117.900 117.919 -0.019 RESID 31 (I): C 174.100 174.100 174.877 -0.777 RESID 31 (I): CA 60.800 60.800 61.089 -0.289 RESID 31 (I): CB 40.200 40.200 38.738 1.462 RESID 32 (I): C 174.800 174.800 176.198 -1.398 RESID 32 (I): CA 58.200 58.200 61.293 -3.093 RESID 32 (I): CB 42.400 42.400 39.669 2.731 RESID 33 (G): N 110.800 110.800 114.908 -4.108 RESID 33 (G): C 171.600 171.600 173.510 -1.910 RESID 33 (G): CA 48.800 48.800 44.847 3.953 RESID 34 (L): C 173.500 173.500 176.132 -2.632 RESID 34 (L): CA 53.800 53.800 54.952 -1.152 RESID 34 (L): CB 45.900 45.900 43.999 1.901 RESID 35 (M): N 122.100 122.100 124.523 -2.423 RESID 35 (M): C 173.300 173.300 175.557 -2.257 RESID 35 (M): CA 54.400 54.400 55.342 -0.942 RESID 35 (M): CB 37.100 37.100 33.956 3.144 RESID 36 (V): N 124.300 124.300 125.893 -1.593 RESID 36 (V): C 175.200 175.200 175.528 -0.328 RESID 36 (V): CA 59.700 59.700 61.888 -2.188 RESID 36 (V): CB 34.900 34.900 31.172 3.728 RESID 37 (G): N 116.500 116.500 112.369 4.131 RESID 37 (G): C 171.000 171.000 174.055 -3.055 RESID 37 (G): CA 44.900 44.900 45.363 -0.463 RESID 38 (G): N 104.200 104.200 110.039 -5.839 RESID 38 (G): C 170.400 170.400 173.002 -2.602 RESID 38 (G): CA 44.800 44.800 45.092 -0.292 RESID 39 (V): N 114.700 114.700 118.122 -3.422 RESID 39 (V): C 173.200 173.200 174.925 -1.725 RESID 39 (V): CA 61.100 61.100 61.162 -0.062 RESID 39 (V): CB 35.200 35.200 34.495 0.705 N HA C CA CB H RESID 12 (V): ----- ----- -0.825 -1.684 2.150 ----- RESID 13 (H): ----- ----- 0.489 -0.623 2.883 ----- RESID 14 (H): ----- ----- 0.025 -0.727 2.140 ----- RESID 15 (Q): 2.567 ----- 0.311 0.702 2.338 ----- RESID 16 (K): 6.462 ----- -1.361 -1.397 2.244 ----- RESID 17 (L): ----- ----- -1.489 0.227 3.515 ----- RESID 18 (V): ----- ----- -2.020 -1.106 1.810 ----- RESID 19 (F): ----- ----- -2.548 -0.827 3.181 ----- RESID 20 (F): ----- ----- -2.009 -1.087 2.494 ----- RESID 21 (A): ----- ----- -1.524 -2.016 3.361 ----- RESID 22 (E): ----- ----- 0.403 -2.600 2.935 ----- RESID 23 (D): 2.956 ----- -1.692 2.006 -1.873 ----- RESID 24 (V): -0.622 ----- -2.193 -1.422 -0.630 ----- RESID 25 (G): 1.701 ----- -2.791 1.117 ----- ----- RESID 26 (S): -6.498 ----- -0.679 -0.990 0.287 ----- RESID 27 (N): 4.849 ----- -0.715 0.150 1.531 ----- RESID 28 (K): 3.037 ----- -3.548 -1.823 3.251 ----- RESID 29 (G): -3.714 ----- -2.003 -1.012 ----- ----- RESID 30 (A): 2.639 ----- -1.968 -1.567 1.969 ----- RESID 31 (I): -0.019 ----- -0.777 -0.289 1.462 ----- RESID 32 (I): ----- ----- -1.398 -3.093 2.731 ----- RESID 33 (G): -4.108 ----- -1.910 3.953 ----- ----- RESID 34 (L): ----- ----- -2.632 -1.152 1.901 ----- RESID 35 (M): -2.423 ----- -2.257 -0.942 3.144 ----- RESID 36 (V): -1.593 ----- -0.328 -2.188 3.728 ----- RESID 37 (G): 4.131 ----- -3.055 -0.463 ----- ----- RESID 38 (G): -5.839 ----- -2.602 -0.292 ----- ----- RESID 39 (V): -3.422 ----- -1.725 -0.062 0.705 ----- DATA CS_STAT_INFO N RMS: 3.790 ppm Count: 17 Average Difference: -0.006 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.831 ppm Count: 29 Average Difference: 1.506 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 29 Average Difference: 0.674 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 2.458 ppm Count: 24 Average Difference: -2.078 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.490 -0.490 RESID 10 (Y): CA 57.300 57.300 57.348 -0.048 RESID 10 (Y): CB 42.100 42.100 39.498 2.602 RESID 12 (V): C 174.600 174.600 174.415 0.185 RESID 12 (V): CA 60.400 60.400 61.159 -0.759 RESID 12 (V): CB 35.300 35.300 33.808 1.492 RESID 13 (H): C 174.200 174.200 174.219 -0.019 RESID 13 (H): CA 54.200 54.200 56.312 -2.112 RESID 13 (H): CB 34.800 34.800 30.274 4.526 RESID 14 (H): C 174.200 174.200 174.118 0.082 RESID 14 (H): CA 55.400 55.400 55.232 0.168 RESID 14 (H): CB 33.100 33.100 31.472 1.628 RESID 15 (Q): N 123.800 123.800 119.195 4.605 RESID 15 (Q): C 173.600 173.600 174.549 -0.949 RESID 15 (Q): CA 55.000 55.000 55.039 -0.040 RESID 15 (Q): CB 33.500 33.500 31.430 2.070 RESID 16 (K): N 126.400 126.400 121.372 5.028 RESID 16 (K): C 174.100 174.100 175.267 -1.167 RESID 16 (K): CA 54.700 54.700 56.731 -2.031 RESID 16 (K): CB 36.000 36.000 33.441 2.559 RESID 17 (L): C 174.600 174.600 176.194 -1.594 RESID 17 (L): CA 54.500 54.500 54.774 -0.274 RESID 17 (L): CB 46.400 46.400 43.715 2.684 RESID 18 (V): C 172.800 172.800 175.113 -2.313 RESID 18 (V): CA 60.900 60.900 61.770 -0.870 RESID 18 (V): CB 35.600 35.600 33.347 2.253 RESID 19 (F): C 171.900 171.900 174.770 -2.870 RESID 19 (F): CA 56.500 56.500 57.696 -1.196 RESID 19 (F): CB 42.600 42.600 40.622 1.978 RESID 20 (F): C 172.200 172.200 173.816 -1.616 RESID 20 (F): CA 56.000 56.000 57.164 -1.165 RESID 20 (F): CB 42.900 42.900 40.578 2.322 RESID 21 (A): C 175.000 175.000 176.773 -1.773 RESID 21 (A): CA 50.100 50.100 51.895 -1.795 RESID 21 (A): CB 22.700 22.700 19.821 2.879 RESID 22 (E): C 174.900 174.900 174.486 0.414 RESID 22 (E): CA 53.900 53.900 56.020 -2.120 RESID 22 (E): CB 34.100 34.100 31.763 2.337 RESID 23 (D): N 126.900 126.900 124.406 2.494 RESID 23 (D): C 174.200 174.200 176.422 -2.222 RESID 23 (D): CA 56.800 56.800 54.416 2.384 RESID 23 (D): CB 39.200 39.200 41.152 -1.952 RESID 24 (V): N 121.200 121.200 119.281 1.919 RESID 24 (V): C 174.500 174.500 176.654 -2.154 RESID 24 (V): CA 60.300 60.300 61.493 -1.194 RESID 24 (V): CB 32.900 32.900 32.327 0.573 RESID 25 (G): N 118.000 118.000 115.181 2.819 RESID 25 (G): C 171.300 171.300 174.319 -3.019 RESID 25 (G): CA 47.000 47.000 45.587 1.413 RESID 26 (S): N 112.600 112.600 119.742 -7.142 RESID 26 (S): C 174.100 174.100 174.661 -0.561 RESID 26 (S): CA 56.400 56.400 57.183 -0.783 RESID 26 (S): CB 65.700 65.700 64.473 1.227 RESID 27 (N): N 124.000 124.000 118.500 5.500 RESID 27 (N): C 174.300 174.300 175.017 -0.717 RESID 27 (N): CA 53.300 53.300 53.572 -0.272 RESID 27 (N): CB 40.400 40.400 38.839 1.561 RESID 28 (K): N 124.000 124.000 121.126 2.874 RESID 28 (K): C 173.600 173.600 177.194 -3.594 RESID 28 (K): CA 55.500 55.500 57.356 -1.856 RESID 28 (K): CB 35.000 35.000 31.933 3.067 RESID 29 (G): N 107.500 107.500 112.273 -4.773 RESID 29 (G): C 171.400 171.400 173.173 -1.773 RESID 29 (G): CA 44.000 44.000 44.977 -0.977 RESID 30 (A): N 127.800 127.800 125.095 2.705 RESID 30 (A): C 174.800 174.800 176.654 -1.854 RESID 30 (A): CA 49.900 49.900 51.439 -1.539 RESID 30 (A): CB 22.700 22.700 20.853 1.847 RESID 31 (I): N 117.900 117.900 118.649 -0.749 RESID 31 (I): C 174.100 174.100 174.972 -0.872 RESID 31 (I): CA 60.800 60.800 61.224 -0.424 RESID 31 (I): CB 40.200 40.200 38.549 1.651 RESID 32 (I): C 174.800 174.800 176.016 -1.216 RESID 32 (I): CA 58.200 58.200 61.381 -3.181 RESID 32 (I): CB 42.400 42.400 39.682 2.717 RESID 33 (G): N 110.800 110.800 114.588 -3.788 RESID 33 (G): C 171.600 171.600 173.514 -1.914 RESID 33 (G): CA 48.800 48.800 45.174 3.626 RESID 34 (L): C 173.500 173.500 176.088 -2.588 RESID 34 (L): CA 53.800 53.800 54.596 -0.796 RESID 34 (L): CB 45.900 45.900 44.258 1.641 RESID 35 (M): N 122.100 122.100 121.930 0.170 RESID 35 (M): C 173.300 173.300 174.532 -1.232 RESID 35 (M): CA 54.400 54.400 55.497 -1.097 RESID 35 (M): CB 37.100 37.100 34.494 2.606 RESID 36 (V): N 124.300 124.300 125.899 -1.599 RESID 36 (V): C 175.200 175.200 175.096 0.104 RESID 36 (V): CA 59.700 59.700 61.989 -2.289 RESID 36 (V): CB 34.900 34.900 33.502 1.398 RESID 37 (G): N 116.500 116.500 112.704 3.796 RESID 37 (G): C 171.000 171.000 174.511 -3.511 RESID 37 (G): CA 44.900 44.900 45.397 -0.497 RESID 38 (G): N 104.200 104.200 112.219 -8.019 RESID 38 (G): C 170.400 170.400 173.182 -2.782 RESID 38 (G): CA 44.800 44.800 44.393 0.407 RESID 39 (V): N 114.700 114.700 120.066 -5.366 RESID 39 (V): C 173.200 173.200 175.068 -1.868 RESID 39 (V): CA 61.100 61.100 61.673 -0.574 RESID 39 (V): CB 35.200 35.200 34.614 0.586 N HA C CA CB H RESID 12 (V): ----- ----- 0.185 -0.759 1.492 ----- RESID 13 (H): ----- ----- -0.019 -2.112 4.526 ----- RESID 14 (H): ----- ----- 0.082 0.168 1.628 ----- RESID 15 (Q): 4.605 ----- -0.949 -0.040 2.070 ----- RESID 16 (K): 5.028 ----- -1.167 -2.031 2.559 ----- RESID 17 (L): ----- ----- -1.594 -0.274 2.684 ----- RESID 18 (V): ----- ----- -2.313 -0.870 2.253 ----- RESID 19 (F): ----- ----- -2.870 -1.196 1.978 ----- RESID 20 (F): ----- ----- -1.616 -1.165 2.322 ----- RESID 21 (A): ----- ----- -1.773 -1.795 2.879 ----- RESID 22 (E): ----- ----- 0.414 -2.120 2.337 ----- RESID 23 (D): 2.494 ----- -2.222 2.384 -1.952 ----- RESID 24 (V): 1.919 ----- -2.154 -1.194 0.573 ----- RESID 25 (G): 2.819 ----- -3.019 1.413 ----- ----- RESID 26 (S): -7.142 ----- -0.561 -0.783 1.227 ----- RESID 27 (N): 5.500 ----- -0.717 -0.272 1.561 ----- RESID 28 (K): 2.874 ----- -3.594 -1.856 3.067 ----- RESID 29 (G): -4.773 ----- -1.773 -0.977 ----- ----- RESID 30 (A): 2.705 ----- -1.854 -1.539 1.847 ----- RESID 31 (I): -0.749 ----- -0.872 -0.424 1.651 ----- RESID 32 (I): ----- ----- -1.216 -3.181 2.717 ----- RESID 33 (G): -3.788 ----- -1.914 3.626 ----- ----- RESID 34 (L): ----- ----- -2.588 -0.796 1.641 ----- RESID 35 (M): 0.170 ----- -1.232 -1.097 2.606 ----- RESID 36 (V): -1.599 ----- 0.104 -2.289 1.398 ----- RESID 37 (G): 3.796 ----- -3.511 -0.497 ----- ----- RESID 38 (G): -8.019 ----- -2.782 0.407 ----- ----- RESID 39 (V): -5.366 ----- -1.868 -0.574 0.586 ----- DATA CS_STAT_INFO N RMS: 4.263 ppm Count: 17 Average Difference: -0.028 +/- 4.394 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.869 ppm Count: 29 Average Difference: 1.513 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 29 Average Difference: 0.686 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 2.246 ppm Count: 24 Average Difference: -1.927 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 176.228 -1.228 RESID 10 (Y): CA 57.300 57.300 56.993 0.306 RESID 10 (Y): CB 42.100 42.100 39.294 2.806 RESID 12 (V): C 174.600 174.600 174.380 0.220 RESID 12 (V): CA 60.400 60.400 61.464 -1.064 RESID 12 (V): CB 35.300 35.300 33.252 2.048 RESID 13 (H): C 174.200 174.200 173.826 0.374 RESID 13 (H): CA 54.200 54.200 55.298 -1.098 RESID 13 (H): CB 34.800 34.800 31.776 3.024 RESID 14 (H): C 174.200 174.200 174.421 -0.221 RESID 14 (H): CA 55.400 55.400 55.410 -0.010 RESID 14 (H): CB 33.100 33.100 31.554 1.546 RESID 15 (Q): N 123.800 123.800 119.629 4.171 RESID 15 (Q): C 173.600 173.600 175.156 -1.556 RESID 15 (Q): CA 55.000 55.000 55.103 -0.103 RESID 15 (Q): CB 33.500 33.500 30.183 3.317 RESID 16 (K): N 126.400 126.400 121.068 5.332 RESID 16 (K): C 174.100 174.100 175.571 -1.471 RESID 16 (K): CA 54.700 54.700 55.764 -1.064 RESID 16 (K): CB 36.000 36.000 33.269 2.731 RESID 17 (L): C 174.600 174.600 175.754 -1.154 RESID 17 (L): CA 54.500 54.500 54.439 0.061 RESID 17 (L): CB 46.400 46.400 43.010 3.390 RESID 18 (V): C 172.800 172.800 174.905 -2.105 RESID 18 (V): CA 60.900 60.900 61.786 -0.886 RESID 18 (V): CB 35.600 35.600 33.122 2.478 RESID 19 (F): C 171.900 171.900 175.188 -3.288 RESID 19 (F): CA 56.500 56.500 57.792 -1.292 RESID 19 (F): CB 42.600 42.600 39.858 2.742 RESID 20 (F): C 172.200 172.200 174.147 -1.947 RESID 20 (F): CA 56.000 56.000 58.010 -2.010 RESID 20 (F): CB 42.900 42.900 40.871 2.029 RESID 21 (A): C 175.000 175.000 175.788 -0.788 RESID 21 (A): CA 50.100 50.100 51.696 -1.596 RESID 21 (A): CB 22.700 22.700 19.761 2.939 RESID 22 (E): C 174.900 174.900 174.421 0.479 RESID 22 (E): CA 53.900 53.900 55.853 -1.953 RESID 22 (E): CB 34.100 34.100 32.498 1.602 RESID 23 (D): N 126.900 126.900 123.294 3.606 RESID 23 (D): C 174.200 174.200 175.651 -1.451 RESID 23 (D): CA 56.800 56.800 53.999 2.801 RESID 23 (D): CB 39.200 39.200 40.603 -1.403 RESID 24 (V): N 121.200 121.200 124.407 -3.207 RESID 24 (V): C 174.500 174.500 175.901 -1.401 RESID 24 (V): CA 60.300 60.300 61.232 -0.932 RESID 24 (V): CB 32.900 32.900 34.175 -1.275 RESID 25 (G): N 118.000 118.000 113.862 4.138 RESID 25 (G): C 171.300 171.300 174.317 -3.017 RESID 25 (G): CA 47.000 47.000 46.142 0.858 RESID 26 (S): N 112.600 112.600 118.261 -5.661 RESID 26 (S): C 174.100 174.100 174.757 -0.657 RESID 26 (S): CA 56.400 56.400 57.099 -0.699 RESID 26 (S): CB 65.700 65.700 64.936 0.764 RESID 27 (N): N 124.000 124.000 119.936 4.064 RESID 27 (N): C 174.300 174.300 176.255 -1.955 RESID 27 (N): CA 53.300 53.300 53.042 0.258 RESID 27 (N): CB 40.400 40.400 38.645 1.755 RESID 28 (K): N 124.000 124.000 120.309 3.691 RESID 28 (K): C 173.600 173.600 177.823 -4.223 RESID 28 (K): CA 55.500 55.500 57.607 -2.107 RESID 28 (K): CB 35.000 35.000 32.570 2.430 RESID 29 (G): N 107.500 107.500 108.520 -1.020 RESID 29 (G): C 171.400 171.400 173.332 -1.932 RESID 29 (G): CA 44.000 44.000 44.497 -0.497 RESID 30 (A): N 127.800 127.800 125.504 2.296 RESID 30 (A): C 174.800 174.800 176.516 -1.716 RESID 30 (A): CA 49.900 49.900 51.208 -1.308 RESID 30 (A): CB 22.700 22.700 20.523 2.177 RESID 31 (I): N 117.900 117.900 118.360 -0.460 RESID 31 (I): C 174.100 174.100 174.791 -0.691 RESID 31 (I): CA 60.800 60.800 60.661 0.139 RESID 31 (I): CB 40.200 40.200 39.404 0.797 RESID 32 (I): C 174.800 174.800 176.073 -1.273 RESID 32 (I): CA 58.200 58.200 61.113 -2.913 RESID 32 (I): CB 42.400 42.400 38.912 3.488 RESID 33 (G): N 110.800 110.800 116.033 -5.233 RESID 33 (G): C 171.600 171.600 173.509 -1.909 RESID 33 (G): CA 48.800 48.800 45.048 3.752 RESID 34 (L): C 173.500 173.500 175.960 -2.460 RESID 34 (L): CA 53.800 53.800 55.006 -1.206 RESID 34 (L): CB 45.900 45.900 44.182 1.718 RESID 35 (M): N 122.100 122.100 124.137 -2.037 RESID 35 (M): C 173.300 173.300 175.194 -1.894 RESID 35 (M): CA 54.400 54.400 55.653 -1.253 RESID 35 (M): CB 37.100 37.100 33.916 3.184 RESID 36 (V): N 124.300 124.300 124.629 -0.329 RESID 36 (V): C 175.200 175.200 175.927 -0.727 RESID 36 (V): CA 59.700 59.700 62.288 -2.588 RESID 36 (V): CB 34.900 34.900 32.700 2.200 RESID 37 (G): N 116.500 116.500 112.551 3.949 RESID 37 (G): C 171.000 171.000 174.336 -3.336 RESID 37 (G): CA 44.900 44.900 45.017 -0.117 RESID 38 (G): N 104.200 104.200 110.280 -6.080 RESID 38 (G): C 170.400 170.400 172.456 -2.056 RESID 38 (G): CA 44.800 44.800 44.970 -0.170 RESID 39 (V): N 114.700 114.700 118.307 -3.607 RESID 39 (V): C 173.200 173.200 175.234 -2.034 RESID 39 (V): CA 61.100 61.100 61.386 -0.286 RESID 39 (V): CB 35.200 35.200 32.818 2.382 N HA C CA CB H RESID 12 (V): ----- ----- 0.220 -1.064 2.048 ----- RESID 13 (H): ----- ----- 0.374 -1.098 3.024 ----- RESID 14 (H): ----- ----- -0.221 -0.010 1.546 ----- RESID 15 (Q): 4.171 ----- -1.556 -0.103 3.317 ----- RESID 16 (K): 5.332 ----- -1.471 -1.064 2.731 ----- RESID 17 (L): ----- ----- -1.154 0.061 3.390 ----- RESID 18 (V): ----- ----- -2.105 -0.886 2.478 ----- RESID 19 (F): ----- ----- -3.288 -1.292 2.742 ----- RESID 20 (F): ----- ----- -1.947 -2.010 2.029 ----- RESID 21 (A): ----- ----- -0.788 -1.596 2.939 ----- RESID 22 (E): ----- ----- 0.479 -1.953 1.602 ----- RESID 23 (D): 3.606 ----- -1.451 2.801 -1.403 ----- RESID 24 (V): -3.207 ----- -1.401 -0.932 -1.275 ----- RESID 25 (G): 4.138 ----- -3.017 0.858 ----- ----- RESID 26 (S): -5.661 ----- -0.657 -0.699 0.764 ----- RESID 27 (N): 4.064 ----- -1.955 0.258 1.755 ----- RESID 28 (K): 3.691 ----- -4.223 -2.107 2.430 ----- RESID 29 (G): -1.020 ----- -1.932 -0.497 ----- ----- RESID 30 (A): 2.296 ----- -1.716 -1.308 2.177 ----- RESID 31 (I): -0.460 ----- -0.691 0.139 0.797 ----- RESID 32 (I): ----- ----- -1.273 -2.913 3.488 ----- RESID 33 (G): -5.233 ----- -1.909 3.752 ----- ----- RESID 34 (L): ----- ----- -2.460 -1.206 1.718 ----- RESID 35 (M): -2.037 ----- -1.894 -1.253 3.184 ----- RESID 36 (V): -0.329 ----- -0.727 -2.588 2.200 ----- RESID 37 (G): 3.949 ----- -3.336 -0.117 ----- ----- RESID 38 (G): -6.080 ----- -2.056 -0.170 ----- ----- RESID 39 (V): -3.607 ----- -2.034 -0.286 2.382 ----- DATA CS_STAT_INFO N RMS: 3.851 ppm Count: 17 Average Difference: -0.213 +/- 3.964 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: 1.902 ppm Count: 29 Average Difference: 1.566 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 29 Average Difference: 0.585 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 2.388 ppm Count: 24 Average Difference: -2.036 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.914 -0.914 RESID 10 (Y): CA 57.300 57.300 57.751 -0.451 RESID 10 (Y): CB 42.100 42.100 39.698 2.402 RESID 12 (V): C 174.600 174.600 175.441 -0.841 RESID 12 (V): CA 60.400 60.400 61.851 -1.451 RESID 12 (V): CB 35.300 35.300 32.861 2.439 RESID 13 (H): C 174.200 174.200 174.244 -0.044 RESID 13 (H): CA 54.200 54.200 56.133 -1.933 RESID 13 (H): CB 34.800 34.800 30.649 4.151 RESID 14 (H): C 174.200 174.200 173.686 0.514 RESID 14 (H): CA 55.400 55.400 55.934 -0.534 RESID 14 (H): CB 33.100 33.100 31.365 1.735 RESID 15 (Q): N 123.800 123.800 120.061 3.739 RESID 15 (Q): C 173.600 173.600 173.130 0.470 RESID 15 (Q): CA 55.000 55.000 54.564 0.436 RESID 15 (Q): CB 33.500 33.500 31.236 2.264 RESID 16 (K): N 126.400 126.400 121.227 5.173 RESID 16 (K): C 174.100 174.100 174.782 -0.682 RESID 16 (K): CA 54.700 54.700 56.127 -1.427 RESID 16 (K): CB 36.000 36.000 34.400 1.600 RESID 17 (L): C 174.600 174.600 176.200 -1.600 RESID 17 (L): CA 54.500 54.500 54.278 0.222 RESID 17 (L): CB 46.400 46.400 42.790 3.610 RESID 18 (V): C 172.800 172.800 175.039 -2.239 RESID 18 (V): CA 60.900 60.900 62.027 -1.127 RESID 18 (V): CB 35.600 35.600 32.548 3.052 RESID 19 (F): C 171.900 171.900 174.448 -2.548 RESID 19 (F): CA 56.500 56.500 57.685 -1.185 RESID 19 (F): CB 42.600 42.600 39.622 2.978 RESID 20 (F): C 172.200 172.200 173.857 -1.657 RESID 20 (F): CA 56.000 56.000 56.813 -0.813 RESID 20 (F): CB 42.900 42.900 40.236 2.664 RESID 21 (A): C 175.000 175.000 176.420 -1.420 RESID 21 (A): CA 50.100 50.100 51.770 -1.671 RESID 21 (A): CB 22.700 22.700 19.313 3.387 RESID 22 (E): C 174.900 174.900 174.424 0.476 RESID 22 (E): CA 53.900 53.900 56.241 -2.341 RESID 22 (E): CB 34.100 34.100 31.850 2.250 RESID 23 (D): N 126.900 126.900 125.779 1.121 RESID 23 (D): C 174.200 174.200 176.109 -1.909 RESID 23 (D): CA 56.800 56.800 54.077 2.723 RESID 23 (D): CB 39.200 39.200 41.339 -2.139 RESID 24 (V): N 121.200 121.200 123.116 -1.916 RESID 24 (V): C 174.500 174.500 176.716 -2.216 RESID 24 (V): CA 60.300 60.300 61.907 -1.607 RESID 24 (V): CB 32.900 32.900 32.368 0.532 RESID 25 (G): N 118.000 118.000 115.340 2.660 RESID 25 (G): C 171.300 171.300 174.350 -3.050 RESID 25 (G): CA 47.000 47.000 45.822 1.178 RESID 26 (S): N 112.600 112.600 118.883 -6.283 RESID 26 (S): C 174.100 174.100 174.666 -0.566 RESID 26 (S): CA 56.400 56.400 57.322 -0.922 RESID 26 (S): CB 65.700 65.700 64.620 1.080 RESID 27 (N): N 124.000 124.000 119.492 4.508 RESID 27 (N): C 174.300 174.300 175.235 -0.935 RESID 27 (N): CA 53.300 53.300 53.128 0.172 RESID 27 (N): CB 40.400 40.400 38.759 1.641 RESID 28 (K): N 124.000 124.000 121.050 2.950 RESID 28 (K): C 173.600 173.600 177.138 -3.538 RESID 28 (K): CA 55.500 55.500 57.263 -1.763 RESID 28 (K): CB 35.000 35.000 31.835 3.165 RESID 29 (G): N 107.500 107.500 111.184 -3.684 RESID 29 (G): C 171.400 171.400 173.306 -1.906 RESID 29 (G): CA 44.000 44.000 45.025 -1.025 RESID 30 (A): N 127.800 127.800 125.134 2.666 RESID 30 (A): C 174.800 174.800 176.532 -1.732 RESID 30 (A): CA 49.900 49.900 51.451 -1.551 RESID 30 (A): CB 22.700 22.700 20.856 1.844 RESID 31 (I): N 117.900 117.900 118.666 -0.766 RESID 31 (I): C 174.100 174.100 174.737 -0.637 RESID 31 (I): CA 60.800 60.800 61.152 -0.352 RESID 31 (I): CB 40.200 40.200 38.993 1.207 RESID 32 (I): C 174.800 174.800 175.304 -0.504 RESID 32 (I): CA 58.200 58.200 61.358 -3.159 RESID 32 (I): CB 42.400 42.400 40.410 1.990 RESID 33 (G): N 110.800 110.800 114.870 -4.070 RESID 33 (G): C 171.600 171.600 173.712 -2.112 RESID 33 (G): CA 48.800 48.800 44.922 3.878 RESID 34 (L): C 173.500 173.500 176.218 -2.718 RESID 34 (L): CA 53.800 53.800 54.528 -0.728 RESID 34 (L): CB 45.900 45.900 43.485 2.415 RESID 35 (M): N 122.100 122.100 123.782 -1.682 RESID 35 (M): C 173.300 173.300 175.651 -2.351 RESID 35 (M): CA 54.400 54.400 55.116 -0.716 RESID 35 (M): CB 37.100 37.100 34.566 2.534 RESID 36 (V): N 124.300 124.300 126.490 -2.190 RESID 36 (V): C 175.200 175.200 175.975 -0.775 RESID 36 (V): CA 59.700 59.700 62.087 -2.387 RESID 36 (V): CB 34.900 34.900 30.474 4.426 RESID 37 (G): N 116.500 116.500 113.835 2.665 RESID 37 (G): C 171.000 171.000 174.617 -3.617 RESID 37 (G): CA 44.900 44.900 44.905 -0.005 RESID 38 (G): N 104.200 104.200 110.708 -6.508 RESID 38 (G): C 170.400 170.400 173.762 -3.362 RESID 38 (G): CA 44.800 44.800 44.865 -0.065 RESID 39 (V): N 114.700 114.700 117.138 -2.438 RESID 39 (V): C 173.200 173.200 175.108 -1.908 RESID 39 (V): CA 61.100 61.100 60.822 0.278 RESID 39 (V): CB 35.200 35.200 34.023 1.177 N HA C CA CB H RESID 12 (V): ----- ----- -0.841 -1.451 2.439 ----- RESID 13 (H): ----- ----- -0.044 -1.933 4.151 ----- RESID 14 (H): ----- ----- 0.514 -0.534 1.735 ----- RESID 15 (Q): 3.739 ----- 0.470 0.436 2.264 ----- RESID 16 (K): 5.173 ----- -0.682 -1.427 1.600 ----- RESID 17 (L): ----- ----- -1.600 0.222 3.610 ----- RESID 18 (V): ----- ----- -2.239 -1.127 3.052 ----- RESID 19 (F): ----- ----- -2.548 -1.185 2.978 ----- RESID 20 (F): ----- ----- -1.657 -0.813 2.664 ----- RESID 21 (A): ----- ----- -1.420 -1.671 3.387 ----- RESID 22 (E): ----- ----- 0.476 -2.341 2.250 ----- RESID 23 (D): 1.121 ----- -1.909 2.723 -2.139 ----- RESID 24 (V): -1.916 ----- -2.216 -1.607 0.532 ----- RESID 25 (G): 2.660 ----- -3.050 1.178 ----- ----- RESID 26 (S): -6.283 ----- -0.566 -0.922 1.080 ----- RESID 27 (N): 4.508 ----- -0.935 0.172 1.641 ----- RESID 28 (K): 2.950 ----- -3.538 -1.763 3.165 ----- RESID 29 (G): -3.684 ----- -1.906 -1.025 ----- ----- RESID 30 (A): 2.666 ----- -1.732 -1.551 1.844 ----- RESID 31 (I): -0.766 ----- -0.637 -0.352 1.207 ----- RESID 32 (I): ----- ----- -0.504 -3.159 1.990 ----- RESID 33 (G): -4.070 ----- -2.112 3.878 ----- ----- RESID 34 (L): ----- ----- -2.718 -0.728 2.415 ----- RESID 35 (M): -1.682 ----- -2.351 -0.716 2.534 ----- RESID 36 (V): -2.190 ----- -0.775 -2.387 4.426 ----- RESID 37 (G): 2.665 ----- -3.617 -0.005 ----- ----- RESID 38 (G): -6.508 ----- -3.362 -0.065 ----- ----- RESID 39 (V): -2.438 ----- -1.908 0.278 1.177 ----- DATA CS_STAT_INFO N RMS: 3.615 ppm Count: 17 Average Difference: 0.239 +/- 3.718 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: 1.916 ppm Count: 29 Average Difference: 1.528 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 29 Average Difference: 0.632 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 2.544 ppm Count: 24 Average Difference: -2.183 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.240 -0.240 RESID 10 (Y): CA 57.300 57.300 57.048 0.252 RESID 10 (Y): CB 42.100 42.100 39.841 2.259 RESID 12 (V): C 174.600 174.600 175.088 -0.488 RESID 12 (V): CA 60.400 60.400 61.276 -0.876 RESID 12 (V): CB 35.300 35.300 33.776 1.524 RESID 13 (H): C 174.200 174.200 174.254 -0.054 RESID 13 (H): CA 54.200 54.200 55.614 -1.414 RESID 13 (H): CB 34.800 34.800 32.254 2.546 RESID 14 (H): C 174.200 174.200 174.895 -0.695 RESID 14 (H): CA 55.400 55.400 56.058 -0.658 RESID 14 (H): CB 33.100 33.100 30.861 2.239 RESID 15 (Q): N 123.800 123.800 118.736 5.064 RESID 15 (Q): C 173.600 173.600 174.693 -1.093 RESID 15 (Q): CA 55.000 55.000 55.106 -0.106 RESID 15 (Q): CB 33.500 33.500 31.383 2.117 RESID 16 (K): N 126.400 126.400 121.352 5.048 RESID 16 (K): C 174.100 174.100 175.271 -1.171 RESID 16 (K): CA 54.700 54.700 56.606 -1.906 RESID 16 (K): CB 36.000 36.000 33.814 2.186 RESID 17 (L): C 174.600 174.600 176.389 -1.789 RESID 17 (L): CA 54.500 54.500 54.621 -0.121 RESID 17 (L): CB 46.400 46.400 42.860 3.540 RESID 18 (V): C 172.800 172.800 175.273 -2.473 RESID 18 (V): CA 60.900 60.900 62.105 -1.205 RESID 18 (V): CB 35.600 35.600 33.831 1.768 RESID 19 (F): C 171.900 171.900 175.095 -3.195 RESID 19 (F): CA 56.500 56.500 57.592 -1.092 RESID 19 (F): CB 42.600 42.600 39.721 2.879 RESID 20 (F): C 172.200 172.200 173.863 -1.663 RESID 20 (F): CA 56.000 56.000 56.966 -0.966 RESID 20 (F): CB 42.900 42.900 40.824 2.076 RESID 21 (A): C 175.000 175.000 176.610 -1.610 RESID 21 (A): CA 50.100 50.100 52.188 -2.088 RESID 21 (A): CB 22.700 22.700 20.192 2.508 RESID 22 (E): C 174.900 174.900 174.707 0.193 RESID 22 (E): CA 53.900 53.900 55.715 -1.815 RESID 22 (E): CB 34.100 34.100 31.915 2.185 RESID 23 (D): N 126.900 126.900 122.391 4.509 RESID 23 (D): C 174.200 174.200 175.756 -1.556 RESID 23 (D): CA 56.800 56.800 53.970 2.830 RESID 23 (D): CB 39.200 39.200 41.152 -1.952 RESID 24 (V): N 121.200 121.200 124.980 -3.780 RESID 24 (V): C 174.500 174.500 176.603 -2.103 RESID 24 (V): CA 60.300 60.300 61.431 -1.131 RESID 24 (V): CB 32.900 32.900 33.927 -1.027 RESID 25 (G): N 118.000 118.000 114.658 3.342 RESID 25 (G): C 171.300 171.300 174.434 -3.134 RESID 25 (G): CA 47.000 47.000 45.975 1.025 RESID 26 (S): N 112.600 112.600 118.527 -5.927 RESID 26 (S): C 174.100 174.100 174.506 -0.406 RESID 26 (S): CA 56.400 56.400 57.575 -1.175 RESID 26 (S): CB 65.700 65.700 64.789 0.911 RESID 27 (N): N 124.000 124.000 118.831 5.169 RESID 27 (N): C 174.300 174.300 176.235 -1.935 RESID 27 (N): CA 53.300 53.300 53.229 0.071 RESID 27 (N): CB 40.400 40.400 39.226 1.174 RESID 28 (K): N 124.000 124.000 119.816 4.184 RESID 28 (K): C 173.600 173.600 177.480 -3.880 RESID 28 (K): CA 55.500 55.500 57.763 -2.263 RESID 28 (K): CB 35.000 35.000 32.475 2.525 RESID 29 (G): N 107.500 107.500 108.394 -0.894 RESID 29 (G): C 171.400 171.400 173.359 -1.959 RESID 29 (G): CA 44.000 44.000 44.418 -0.418 RESID 30 (A): N 127.800 127.800 125.570 2.230 RESID 30 (A): C 174.800 174.800 176.653 -1.853 RESID 30 (A): CA 49.900 49.900 51.449 -1.549 RESID 30 (A): CB 22.700 22.700 20.193 2.507 RESID 31 (I): N 117.900 117.900 118.036 -0.136 RESID 31 (I): C 174.100 174.100 174.718 -0.618 RESID 31 (I): CA 60.800 60.800 60.670 0.129 RESID 31 (I): CB 40.200 40.200 39.545 0.655 RESID 32 (I): C 174.800 174.800 175.910 -1.110 RESID 32 (I): CA 58.200 58.200 61.204 -3.004 RESID 32 (I): CB 42.400 42.400 39.165 3.235 RESID 33 (G): N 110.800 110.800 115.212 -4.412 RESID 33 (G): C 171.600 171.600 173.482 -1.882 RESID 33 (G): CA 48.800 48.800 45.030 3.770 RESID 34 (L): C 173.500 173.500 176.212 -2.712 RESID 34 (L): CA 53.800 53.800 54.835 -1.035 RESID 34 (L): CB 45.900 45.900 44.512 1.388 RESID 35 (M): N 122.100 122.100 123.725 -1.625 RESID 35 (M): C 173.300 173.300 175.413 -2.113 RESID 35 (M): CA 54.400 54.400 55.444 -1.044 RESID 35 (M): CB 37.100 37.100 33.604 3.496 RESID 36 (V): N 124.300 124.300 125.358 -1.058 RESID 36 (V): C 175.200 175.200 175.555 -0.355 RESID 36 (V): CA 59.700 59.700 62.722 -3.022 RESID 36 (V): CB 34.900 34.900 32.082 2.818 RESID 37 (G): N 116.500 116.500 111.893 4.607 RESID 37 (G): C 171.000 171.000 174.150 -3.150 RESID 37 (G): CA 44.900 44.900 45.286 -0.386 RESID 38 (G): N 104.200 104.200 110.134 -5.934 RESID 38 (G): C 170.400 170.400 172.757 -2.357 RESID 38 (G): CA 44.800 44.800 45.251 -0.451 RESID 39 (V): N 114.700 114.700 118.786 -4.086 RESID 39 (V): C 173.200 173.200 175.803 -2.603 RESID 39 (V): CA 61.100 61.100 60.991 0.109 RESID 39 (V): CB 35.200 35.200 33.908 1.292 N HA C CA CB H RESID 12 (V): ----- ----- -0.488 -0.876 1.524 ----- RESID 13 (H): ----- ----- -0.054 -1.414 2.546 ----- RESID 14 (H): ----- ----- -0.695 -0.658 2.239 ----- RESID 15 (Q): 5.064 ----- -1.093 -0.106 2.117 ----- RESID 16 (K): 5.048 ----- -1.171 -1.906 2.186 ----- RESID 17 (L): ----- ----- -1.789 -0.121 3.540 ----- RESID 18 (V): ----- ----- -2.473 -1.205 1.768 ----- RESID 19 (F): ----- ----- -3.195 -1.092 2.879 ----- RESID 20 (F): ----- ----- -1.663 -0.966 2.076 ----- RESID 21 (A): ----- ----- -1.610 -2.088 2.508 ----- RESID 22 (E): ----- ----- 0.193 -1.815 2.185 ----- RESID 23 (D): 4.509 ----- -1.556 2.830 -1.952 ----- RESID 24 (V): -3.780 ----- -2.103 -1.131 -1.027 ----- RESID 25 (G): 3.342 ----- -3.134 1.025 ----- ----- RESID 26 (S): -5.927 ----- -0.406 -1.175 0.911 ----- RESID 27 (N): 5.169 ----- -1.935 0.071 1.174 ----- RESID 28 (K): 4.184 ----- -3.880 -2.263 2.525 ----- RESID 29 (G): -0.894 ----- -1.959 -0.418 ----- ----- RESID 30 (A): 2.230 ----- -1.853 -1.549 2.507 ----- RESID 31 (I): -0.136 ----- -0.618 0.129 0.655 ----- RESID 32 (I): ----- ----- -1.110 -3.004 3.235 ----- RESID 33 (G): -4.412 ----- -1.882 3.770 ----- ----- RESID 34 (L): ----- ----- -2.712 -1.035 1.388 ----- RESID 35 (M): -1.625 ----- -2.113 -1.044 3.496 ----- RESID 36 (V): -1.058 ----- -0.355 -3.022 2.818 ----- RESID 37 (G): 4.607 ----- -3.150 -0.386 ----- ----- RESID 38 (G): -5.934 ----- -2.357 -0.451 ----- ----- RESID 39 (V): -4.086 ----- -2.603 0.109 1.292 ----- DATA CS_STAT_INFO N RMS: 4.047 ppm Count: 17 Average Difference: -0.371 +/- 4.154 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: 1.952 ppm Count: 29 Average Difference: 1.655 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 29 Average Difference: 0.674 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 2.254 ppm Count: 24 Average Difference: -1.869 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.408 -0.408 RESID 10 (Y): CA 57.300 57.300 57.486 -0.186 RESID 10 (Y): CB 42.100 42.100 40.236 1.864 RESID 12 (V): C 174.600 174.600 175.569 -0.969 RESID 12 (V): CA 60.400 60.400 61.704 -1.304 RESID 12 (V): CB 35.300 35.300 33.361 1.939 RESID 13 (H): C 174.200 174.200 174.455 -0.255 RESID 13 (H): CA 54.200 54.200 54.924 -0.724 RESID 13 (H): CB 34.800 34.800 30.314 4.486 RESID 14 (H): C 174.200 174.200 173.450 0.750 RESID 14 (H): CA 55.400 55.400 54.972 0.428 RESID 14 (H): CB 33.100 33.100 32.054 1.046 RESID 15 (Q): N 123.800 123.800 118.695 5.105 RESID 15 (Q): C 173.600 173.600 174.466 -0.866 RESID 15 (Q): CA 55.000 55.000 54.952 0.049 RESID 15 (Q): CB 33.500 33.500 31.631 1.869 RESID 16 (K): N 126.400 126.400 121.553 4.847 RESID 16 (K): C 174.100 174.100 175.233 -1.133 RESID 16 (K): CA 54.700 54.700 56.171 -1.471 RESID 16 (K): CB 36.000 36.000 33.481 2.519 RESID 17 (L): C 174.600 174.600 176.486 -1.886 RESID 17 (L): CA 54.500 54.500 54.230 0.270 RESID 17 (L): CB 46.400 46.400 42.841 3.559 RESID 18 (V): C 172.800 172.800 174.942 -2.142 RESID 18 (V): CA 60.900 60.900 61.696 -0.796 RESID 18 (V): CB 35.600 35.600 33.443 2.157 RESID 19 (F): C 171.900 171.900 174.585 -2.685 RESID 19 (F): CA 56.500 56.500 57.751 -1.251 RESID 19 (F): CB 42.600 42.600 40.156 2.444 RESID 20 (F): C 172.200 172.200 173.473 -1.273 RESID 20 (F): CA 56.000 56.000 56.823 -0.823 RESID 20 (F): CB 42.900 42.900 40.816 2.084 RESID 21 (A): C 175.000 175.000 176.301 -1.301 RESID 21 (A): CA 50.100 50.100 51.945 -1.845 RESID 21 (A): CB 22.700 22.700 19.754 2.946 RESID 22 (E): C 174.900 174.900 174.337 0.563 RESID 22 (E): CA 53.900 53.900 55.744 -1.844 RESID 22 (E): CB 34.100 34.100 30.598 3.502 RESID 23 (D): N 126.900 126.900 124.084 2.816 RESID 23 (D): C 174.200 174.200 176.459 -2.259 RESID 23 (D): CA 56.800 56.800 53.994 2.806 RESID 23 (D): CB 39.200 39.200 41.354 -2.154 RESID 24 (V): N 121.200 121.200 119.989 1.211 RESID 24 (V): C 174.500 174.500 176.325 -1.825 RESID 24 (V): CA 60.300 60.300 61.444 -1.144 RESID 24 (V): CB 32.900 32.900 32.894 0.006 RESID 25 (G): N 118.000 118.000 115.620 2.380 RESID 25 (G): C 171.300 171.300 174.521 -3.221 RESID 25 (G): CA 47.000 47.000 45.689 1.311 RESID 26 (S): N 112.600 112.600 118.126 -5.526 RESID 26 (S): C 174.100 174.100 174.762 -0.662 RESID 26 (S): CA 56.400 56.400 56.798 -0.398 RESID 26 (S): CB 65.700 65.700 65.659 0.041 RESID 27 (N): N 124.000 124.000 118.575 5.425 RESID 27 (N): C 174.300 174.300 175.755 -1.455 RESID 27 (N): CA 53.300 53.300 53.441 -0.141 RESID 27 (N): CB 40.400 40.400 38.602 1.798 RESID 28 (K): N 124.000 124.000 118.960 5.040 RESID 28 (K): C 173.600 173.600 177.726 -4.126 RESID 28 (K): CA 55.500 55.500 57.647 -2.147 RESID 28 (K): CB 35.000 35.000 32.291 2.709 RESID 29 (G): N 107.500 107.500 108.253 -0.753 RESID 29 (G): C 171.400 171.400 173.204 -1.804 RESID 29 (G): CA 44.000 44.000 44.394 -0.394 RESID 30 (A): N 127.800 127.800 125.694 2.106 RESID 30 (A): C 174.800 174.800 176.540 -1.740 RESID 30 (A): CA 49.900 49.900 51.367 -1.467 RESID 30 (A): CB 22.700 22.700 20.360 2.341 RESID 31 (I): N 117.900 117.900 118.290 -0.390 RESID 31 (I): C 174.100 174.100 174.914 -0.814 RESID 31 (I): CA 60.800 60.800 60.661 0.139 RESID 31 (I): CB 40.200 40.200 39.601 0.599 RESID 32 (I): C 174.800 174.800 176.110 -1.310 RESID 32 (I): CA 58.200 58.200 61.131 -2.931 RESID 32 (I): CB 42.400 42.400 38.816 3.584 RESID 33 (G): N 110.800 110.800 115.937 -5.137 RESID 33 (G): C 171.600 171.600 173.567 -1.967 RESID 33 (G): CA 48.800 48.800 44.938 3.862 RESID 34 (L): C 173.500 173.500 175.700 -2.200 RESID 34 (L): CA 53.800 53.800 55.131 -1.331 RESID 34 (L): CB 45.900 45.900 44.878 1.022 RESID 35 (M): N 122.100 122.100 122.352 -0.252 RESID 35 (M): C 173.300 173.300 175.111 -1.811 RESID 35 (M): CA 54.400 54.400 55.420 -1.020 RESID 35 (M): CB 37.100 37.100 34.188 2.912 RESID 36 (V): N 124.300 124.300 123.577 0.723 RESID 36 (V): C 175.200 175.200 175.781 -0.581 RESID 36 (V): CA 59.700 59.700 62.135 -2.435 RESID 36 (V): CB 34.900 34.900 31.890 3.010 RESID 37 (G): N 116.500 116.500 112.710 3.790 RESID 37 (G): C 171.000 171.000 174.207 -3.207 RESID 37 (G): CA 44.900 44.900 45.002 -0.102 RESID 38 (G): N 104.200 104.200 110.963 -6.763 RESID 38 (G): C 170.400 170.400 172.859 -2.459 RESID 38 (G): CA 44.800 44.800 45.430 -0.630 RESID 39 (V): N 114.700 114.700 117.827 -3.127 RESID 39 (V): C 173.200 173.200 175.932 -2.732 RESID 39 (V): CA 61.100 61.100 61.416 -0.316 RESID 39 (V): CB 35.200 35.200 33.461 1.739 N HA C CA CB H RESID 12 (V): ----- ----- -0.969 -1.304 1.939 ----- RESID 13 (H): ----- ----- -0.255 -0.724 4.486 ----- RESID 14 (H): ----- ----- 0.750 0.428 1.046 ----- RESID 15 (Q): 5.105 ----- -0.866 0.049 1.869 ----- RESID 16 (K): 4.847 ----- -1.133 -1.471 2.519 ----- RESID 17 (L): ----- ----- -1.886 0.270 3.559 ----- RESID 18 (V): ----- ----- -2.142 -0.796 2.157 ----- RESID 19 (F): ----- ----- -2.685 -1.251 2.444 ----- RESID 20 (F): ----- ----- -1.273 -0.823 2.084 ----- RESID 21 (A): ----- ----- -1.301 -1.845 2.946 ----- RESID 22 (E): ----- ----- 0.563 -1.844 3.502 ----- RESID 23 (D): 2.816 ----- -2.259 2.806 -2.154 ----- RESID 24 (V): 1.211 ----- -1.825 -1.144 0.006 ----- RESID 25 (G): 2.380 ----- -3.221 1.311 ----- ----- RESID 26 (S): -5.526 ----- -0.662 -0.398 0.041 ----- RESID 27 (N): 5.425 ----- -1.455 -0.141 1.798 ----- RESID 28 (K): 5.040 ----- -4.126 -2.147 2.709 ----- RESID 29 (G): -0.753 ----- -1.804 -0.394 ----- ----- RESID 30 (A): 2.106 ----- -1.740 -1.467 2.341 ----- RESID 31 (I): -0.390 ----- -0.814 0.139 0.599 ----- RESID 32 (I): ----- ----- -1.310 -2.931 3.584 ----- RESID 33 (G): -5.137 ----- -1.967 3.862 ----- ----- RESID 34 (L): ----- ----- -2.200 -1.331 1.022 ----- RESID 35 (M): -0.252 ----- -1.811 -1.020 2.912 ----- RESID 36 (V): 0.723 ----- -0.581 -2.435 3.010 ----- RESID 37 (G): 3.790 ----- -3.207 -0.102 ----- ----- RESID 38 (G): -6.763 ----- -2.459 -0.630 ----- ----- RESID 39 (V): -3.127 ----- -2.732 -0.316 1.739 ----- DATA CS_STAT_INFO N RMS: 3.850 ppm Count: 17 Average Difference: -0.676 +/- 3.907 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: 1.911 ppm Count: 29 Average Difference: 1.579 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 29 Average Difference: 0.546 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 2.436 ppm Count: 24 Average Difference: -2.001 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 174.019 0.981 RESID 10 (Y): CA 57.300 57.300 56.353 0.947 RESID 10 (Y): CB 42.100 42.100 40.126 1.974 RESID 12 (V): C 174.600 174.600 174.643 -0.043 RESID 12 (V): CA 60.400 60.400 60.226 0.174 RESID 12 (V): CB 35.300 35.300 34.279 1.021 RESID 13 (H): C 174.200 174.200 174.407 -0.207 RESID 13 (H): CA 54.200 54.200 55.563 -1.363 RESID 13 (H): CB 34.800 34.800 30.263 4.537 RESID 14 (H): C 174.200 174.200 174.232 -0.032 RESID 14 (H): CA 55.400 55.400 55.656 -0.256 RESID 14 (H): CB 33.100 33.100 31.488 1.612 RESID 15 (Q): N 123.800 123.800 119.644 4.156 RESID 15 (Q): C 173.600 173.600 174.149 -0.549 RESID 15 (Q): CA 55.000 55.000 54.799 0.201 RESID 15 (Q): CB 33.500 33.500 33.056 0.444 RESID 16 (K): N 126.400 126.400 121.615 4.785 RESID 16 (K): C 174.100 174.100 174.446 -0.346 RESID 16 (K): CA 54.700 54.700 56.463 -1.763 RESID 16 (K): CB 36.000 36.000 33.553 2.447 RESID 17 (L): C 174.600 174.600 176.170 -1.570 RESID 17 (L): CA 54.500 54.500 54.464 0.036 RESID 17 (L): CB 46.400 46.400 43.019 3.381 RESID 18 (V): C 172.800 172.800 175.296 -2.496 RESID 18 (V): CA 60.900 60.900 61.642 -0.742 RESID 18 (V): CB 35.600 35.600 32.988 2.612 RESID 19 (F): C 171.900 171.900 174.648 -2.748 RESID 19 (F): CA 56.500 56.500 57.626 -1.126 RESID 19 (F): CB 42.600 42.600 39.984 2.615 RESID 20 (F): C 172.200 172.200 174.121 -1.921 RESID 20 (F): CA 56.000 56.000 58.003 -2.003 RESID 20 (F): CB 42.900 42.900 40.892 2.008 RESID 21 (A): C 175.000 175.000 175.880 -0.880 RESID 21 (A): CA 50.100 50.100 51.869 -1.769 RESID 21 (A): CB 22.700 22.700 19.742 2.958 RESID 22 (E): C 174.900 174.900 174.171 0.729 RESID 22 (E): CA 53.900 53.900 56.354 -2.454 RESID 22 (E): CB 34.100 34.100 31.493 2.607 RESID 23 (D): N 126.900 126.900 125.502 1.398 RESID 23 (D): C 174.200 174.200 176.004 -1.804 RESID 23 (D): CA 56.800 56.800 54.385 2.415 RESID 23 (D): CB 39.200 39.200 40.869 -1.669 RESID 24 (V): N 121.200 121.200 120.138 1.062 RESID 24 (V): C 174.500 174.500 175.873 -1.373 RESID 24 (V): CA 60.300 60.300 61.629 -1.329 RESID 24 (V): CB 32.900 32.900 33.104 -0.204 RESID 25 (G): N 118.000 118.000 114.556 3.444 RESID 25 (G): C 171.300 171.300 174.385 -3.085 RESID 25 (G): CA 47.000 47.000 46.021 0.979 RESID 26 (S): N 112.600 112.600 116.594 -3.994 RESID 26 (S): C 174.100 174.100 174.323 -0.223 RESID 26 (S): CA 56.400 56.400 56.758 -0.358 RESID 26 (S): CB 65.700 65.700 66.000 -0.300 RESID 27 (N): N 124.000 124.000 120.436 3.564 RESID 27 (N): C 174.300 174.300 175.175 -0.875 RESID 27 (N): CA 53.300 53.300 54.161 -0.861 RESID 27 (N): CB 40.400 40.400 39.088 1.312 RESID 28 (K): N 124.000 124.000 121.032 2.968 RESID 28 (K): C 173.600 173.600 177.121 -3.521 RESID 28 (K): CA 55.500 55.500 56.282 -0.782 RESID 28 (K): CB 35.000 35.000 32.392 2.608 RESID 29 (G): N 107.500 107.500 112.760 -5.260 RESID 29 (G): C 171.400 171.400 173.621 -2.221 RESID 29 (G): CA 44.000 44.000 45.133 -1.133 RESID 30 (A): N 127.800 127.800 125.483 2.317 RESID 30 (A): C 174.800 174.800 177.103 -2.303 RESID 30 (A): CA 49.900 49.900 51.196 -1.296 RESID 30 (A): CB 22.700 22.700 21.096 1.604 RESID 31 (I): N 117.900 117.900 118.037 -0.137 RESID 31 (I): C 174.100 174.100 174.625 -0.525 RESID 31 (I): CA 60.800 60.800 60.636 0.163 RESID 31 (I): CB 40.200 40.200 37.885 2.315 RESID 32 (I): C 174.800 174.800 176.091 -1.291 RESID 32 (I): CA 58.200 58.200 61.367 -3.167 RESID 32 (I): CB 42.400 42.400 39.762 2.638 RESID 33 (G): N 110.800 110.800 114.602 -3.802 RESID 33 (G): C 171.600 171.600 173.704 -2.104 RESID 33 (G): CA 48.800 48.800 45.003 3.797 RESID 34 (L): C 173.500 173.500 176.381 -2.881 RESID 34 (L): CA 53.800 53.800 54.337 -0.537 RESID 34 (L): CB 45.900 45.900 43.003 2.897 RESID 35 (M): N 122.100 122.100 124.300 -2.200 RESID 35 (M): C 173.300 173.300 175.705 -2.405 RESID 35 (M): CA 54.400 54.400 55.210 -0.810 RESID 35 (M): CB 37.100 37.100 34.404 2.696 RESID 36 (V): N 124.300 124.300 127.373 -3.073 RESID 36 (V): C 175.200 175.200 176.022 -0.822 RESID 36 (V): CA 59.700 59.700 61.952 -2.252 RESID 36 (V): CB 34.900 34.900 30.257 4.643 RESID 37 (G): N 116.500 116.500 112.590 3.910 RESID 37 (G): C 171.000 171.000 174.891 -3.891 RESID 37 (G): CA 44.900 44.900 44.861 0.039 RESID 38 (G): N 104.200 104.200 107.848 -3.648 RESID 38 (G): C 170.400 170.400 173.440 -3.040 RESID 38 (G): CA 44.800 44.800 44.736 0.064 RESID 39 (V): N 114.700 114.700 119.101 -4.401 RESID 39 (V): C 173.200 173.200 175.342 -2.142 RESID 39 (V): CA 61.100 61.100 61.477 -0.377 RESID 39 (V): CB 35.200 35.200 34.476 0.724 N HA C CA CB H RESID 12 (V): ----- ----- -0.043 0.174 1.021 ----- RESID 13 (H): ----- ----- -0.207 -1.363 4.537 ----- RESID 14 (H): ----- ----- -0.032 -0.256 1.612 ----- RESID 15 (Q): 4.156 ----- -0.549 0.201 0.444 ----- RESID 16 (K): 4.785 ----- -0.346 -1.763 2.447 ----- RESID 17 (L): ----- ----- -1.570 0.036 3.381 ----- RESID 18 (V): ----- ----- -2.496 -0.742 2.612 ----- RESID 19 (F): ----- ----- -2.748 -1.126 2.615 ----- RESID 20 (F): ----- ----- -1.921 -2.003 2.008 ----- RESID 21 (A): ----- ----- -0.880 -1.769 2.958 ----- RESID 22 (E): ----- ----- 0.729 -2.454 2.607 ----- RESID 23 (D): 1.398 ----- -1.804 2.415 -1.669 ----- RESID 24 (V): 1.062 ----- -1.373 -1.329 -0.204 ----- RESID 25 (G): 3.444 ----- -3.085 0.979 ----- ----- RESID 26 (S): -3.994 ----- -0.223 -0.358 -0.300 ----- RESID 27 (N): 3.564 ----- -0.875 -0.861 1.312 ----- RESID 28 (K): 2.968 ----- -3.521 -0.782 2.608 ----- RESID 29 (G): -5.260 ----- -2.221 -1.133 ----- ----- RESID 30 (A): 2.317 ----- -2.303 -1.296 1.604 ----- RESID 31 (I): -0.137 ----- -0.525 0.163 2.315 ----- RESID 32 (I): ----- ----- -1.291 -3.167 2.638 ----- RESID 33 (G): -3.802 ----- -2.104 3.797 ----- ----- RESID 34 (L): ----- ----- -2.881 -0.537 2.897 ----- RESID 35 (M): -2.200 ----- -2.405 -0.810 2.696 ----- RESID 36 (V): -3.073 ----- -0.822 -2.252 4.643 ----- RESID 37 (G): 3.910 ----- -3.891 0.039 ----- ----- RESID 38 (G): -3.648 ----- -3.040 0.064 ----- ----- RESID 39 (V): -4.401 ----- -2.142 -0.377 0.724 ----- DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 17 Average Difference: -0.064 +/- 3.555 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: 1.955 ppm Count: 29 Average Difference: 1.503 +/- 1.273 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 29 Average Difference: 0.537 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 2.441 ppm Count: 24 Average Difference: -1.978 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (Y): C 175.000 175.000 175.540 -0.540 RESID 10 (Y): CA 57.300 57.300 57.559 -0.258 RESID 10 (Y): CB 42.100 42.100 39.852 2.248 RESID 12 (V): C 174.600 174.600 174.404 0.196 RESID 12 (V): CA 60.400 60.400 61.569 -1.169 RESID 12 (V): CB 35.300 35.300 33.211 2.089 RESID 13 (H): C 174.200 174.200 174.084 0.116 RESID 13 (H): CA 54.200 54.200 55.836 -1.636 RESID 13 (H): CB 34.800 34.800 31.128 3.671 RESID 14 (H): C 174.200 174.200 173.568 0.632 RESID 14 (H): CA 55.400 55.400 56.112 -0.712 RESID 14 (H): CB 33.100 33.100 32.042 1.058 RESID 15 (Q): N 123.800 123.800 120.155 3.645 RESID 15 (Q): C 173.600 173.600 173.041 0.559 RESID 15 (Q): CA 55.000 55.000 54.668 0.332 RESID 15 (Q): CB 33.500 33.500 31.827 1.673 RESID 16 (K): N 126.400 126.400 120.691 5.709 RESID 16 (K): C 174.100 174.100 174.467 -0.367 RESID 16 (K): CA 54.700 54.700 56.046 -1.346 RESID 16 (K): CB 36.000 36.000 33.754 2.247 RESID 17 (L): C 174.600 174.600 175.743 -1.143 RESID 17 (L): CA 54.500 54.500 54.416 0.084 RESID 17 (L): CB 46.400 46.400 43.379 3.021 RESID 18 (V): C 172.800 172.800 175.123 -2.323 RESID 18 (V): CA 60.900 60.900 61.954 -1.054 RESID 18 (V): CB 35.600 35.600 32.850 2.750 RESID 19 (F): C 171.900 171.900 174.687 -2.787 RESID 19 (F): CA 56.500 56.500 57.911 -1.411 RESID 19 (F): CB 42.600 42.600 40.088 2.512 RESID 20 (F): C 172.200 172.200 173.938 -1.738 RESID 20 (F): CA 56.000 56.000 57.064 -1.064 RESID 20 (F): CB 42.900 42.900 40.942 1.958 RESID 21 (A): C 175.000 175.000 176.207 -1.207 RESID 21 (A): CA 50.100 50.100 52.264 -2.163 RESID 21 (A): CB 22.700 22.700 19.611 3.089 RESID 22 (E): C 174.900 174.900 174.952 -0.052 RESID 22 (E): CA 53.900 53.900 55.798 -1.898 RESID 22 (E): CB 34.100 34.100 31.937 2.163 RESID 23 (D): N 126.900 126.900 123.748 3.152 RESID 23 (D): C 174.200 174.200 174.932 -0.732 RESID 23 (D): CA 56.800 56.800 54.024 2.776 RESID 23 (D): CB 39.200 39.200 40.812 -1.611 RESID 24 (V): N 121.200 121.200 125.884 -4.684 RESID 24 (V): C 174.500 174.500 175.073 -0.573 RESID 24 (V): CA 60.300 60.300 61.380 -1.081 RESID 24 (V): CB 32.900 32.900 34.283 -1.383 RESID 25 (G): N 118.000 118.000 114.233 3.767 RESID 25 (G): C 171.300 171.300 174.482 -3.182 RESID 25 (G): CA 47.000 47.000 46.390 0.610 RESID 26 (S): N 112.600 112.600 116.626 -4.026 RESID 26 (S): C 174.100 174.100 174.921 -0.821 RESID 26 (S): CA 56.400 56.400 57.756 -1.356 RESID 26 (S): CB 65.700 65.700 64.275 1.425 RESID 27 (N): N 124.000 124.000 119.012 4.988 RESID 27 (N): C 174.300 174.300 174.993 -0.693 RESID 27 (N): CA 53.300 53.300 52.832 0.468 RESID 27 (N): CB 40.400 40.400 38.790 1.610 RESID 28 (K): N 124.000 124.000 119.406 4.594 RESID 28 (K): C 173.600 173.600 177.693 -4.093 RESID 28 (K): CA 55.500 55.500 57.431 -1.931 RESID 28 (K): CB 35.000 35.000 31.945 3.055 RESID 29 (G): N 107.500 107.500 107.852 -0.352 RESID 29 (G): C 171.400 171.400 174.071 -2.671 RESID 29 (G): CA 44.000 44.000 44.891 -0.891 RESID 30 (A): N 127.800 127.800 123.626 4.174 RESID 30 (A): C 174.800 174.800 177.276 -2.476 RESID 30 (A): CA 49.900 49.900 52.568 -2.668 RESID 30 (A): CB 22.700 22.700 18.354 4.346 RESID 31 (I): N 117.900 117.900 120.428 -2.528 RESID 31 (I): C 174.100 174.100 175.059 -0.959 RESID 31 (I): CA 60.800 60.800 61.423 -0.623 RESID 31 (I): CB 40.200 40.200 36.366 3.834 RESID 32 (I): C 174.800 174.800 175.708 -0.908 RESID 32 (I): CA 58.200 58.200 61.187 -2.987 RESID 32 (I): CB 42.400 42.400 39.482 2.918 RESID 33 (G): N 110.800 110.800 115.169 -4.369 RESID 33 (G): C 171.600 171.600 173.585 -1.985 RESID 33 (G): CA 48.800 48.800 45.114 3.686 RESID 34 (L): C 173.500 173.500 176.200 -2.700 RESID 34 (L): CA 53.800 53.800 54.517 -0.717 RESID 34 (L): CB 45.900 45.900 43.912 1.988 RESID 35 (M): N 122.100 122.100 123.100 -1.000 RESID 35 (M): C 173.300 173.300 175.600 -2.300 RESID 35 (M): CA 54.400 54.400 55.118 -0.718 RESID 35 (M): CB 37.100 37.100 34.209 2.891 RESID 36 (V): N 124.300 124.300 126.403 -2.103 RESID 36 (V): C 175.200 175.200 175.752 -0.552 RESID 36 (V): CA 59.700 59.700 62.120 -2.420 RESID 36 (V): CB 34.900 34.900 29.999 4.901 RESID 37 (G): N 116.500 116.500 112.370 4.130 RESID 37 (G): C 171.000 171.000 173.884 -2.884 RESID 37 (G): CA 44.900 44.900 45.369 -0.469 RESID 38 (G): N 104.200 104.200 110.544 -6.344 RESID 38 (G): C 170.400 170.400 172.977 -2.577 RESID 38 (G): CA 44.800 44.800 45.315 -0.514 RESID 39 (V): N 114.700 114.700 118.189 -3.489 RESID 39 (V): C 173.200 173.200 174.781 -1.581 RESID 39 (V): CA 61.100 61.100 61.681 -0.581 RESID 39 (V): CB 35.200 35.200 32.957 2.243 N HA C CA CB H RESID 12 (V): ----- ----- 0.196 -1.169 2.089 ----- RESID 13 (H): ----- ----- 0.116 -1.636 3.671 ----- RESID 14 (H): ----- ----- 0.632 -0.712 1.058 ----- RESID 15 (Q): 3.645 ----- 0.559 0.332 1.673 ----- RESID 16 (K): 5.709 ----- -0.367 -1.346 2.247 ----- RESID 17 (L): ----- ----- -1.143 0.084 3.021 ----- RESID 18 (V): ----- ----- -2.323 -1.054 2.750 ----- RESID 19 (F): ----- ----- -2.787 -1.411 2.512 ----- RESID 20 (F): ----- ----- -1.738 -1.064 1.958 ----- RESID 21 (A): ----- ----- -1.207 -2.163 3.089 ----- RESID 22 (E): ----- ----- -0.052 -1.898 2.163 ----- RESID 23 (D): 3.152 ----- -0.732 2.776 -1.611 ----- RESID 24 (V): -4.684 ----- -0.573 -1.081 -1.383 ----- RESID 25 (G): 3.767 ----- -3.182 0.610 ----- ----- RESID 26 (S): -4.026 ----- -0.821 -1.356 1.425 ----- RESID 27 (N): 4.988 ----- -0.693 0.468 1.610 ----- RESID 28 (K): 4.594 ----- -4.093 -1.931 3.055 ----- RESID 29 (G): -0.352 ----- -2.671 -0.891 ----- ----- RESID 30 (A): 4.174 ----- -2.476 -2.668 4.346 ----- RESID 31 (I): -2.528 ----- -0.959 -0.623 3.834 ----- RESID 32 (I): ----- ----- -0.908 -2.987 2.918 ----- RESID 33 (G): -4.369 ----- -1.985 3.686 ----- ----- RESID 34 (L): ----- ----- -2.700 -0.717 1.988 ----- RESID 35 (M): -1.000 ----- -2.300 -0.718 2.891 ----- RESID 36 (V): -2.103 ----- -0.552 -2.420 4.901 ----- RESID 37 (G): 4.130 ----- -2.884 -0.469 ----- ----- RESID 38 (G): -6.344 ----- -2.577 -0.514 ----- ----- RESID 39 (V): -3.489 ----- -1.581 -0.581 2.243 ----- DATA CS_STAT_INFO N RMS: 4.000 ppm Count: 17 Average Difference: -0.310 +/- 4.111 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: 1.841 ppm Count: 29 Average Difference: 1.391 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 29 Average Difference: 0.749 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 2.699 ppm Count: 24 Average Difference: -2.279 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm