For BMRB entry 17970: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.683 -0.131 RESID 2 (F): H 8.329 8.329 8.652 -0.323 RESID 3 (E): HA 4.283 4.283 4.286 -0.003 RESID 3 (E): H 8.018 8.018 7.949 0.069 RESID 4 (D): HA 4.427 4.427 4.693 -0.266 RESID 4 (D): H 8.096 8.096 8.027 0.069 RESID 5 (W): HA 4.867 4.867 4.971 -0.104 RESID 5 (W): H 8.330 8.330 8.445 -0.115 RESID 6 (L): HA 4.386 4.386 4.630 -0.244 RESID 6 (L): H 8.630 8.630 8.475 0.155 RESID 7 (C): HA 4.486 4.486 4.770 -0.284 RESID 7 (C): H 8.463 8.463 8.384 0.079 RESID 8 (N): HA 4.375 4.375 4.809 -0.434 RESID 8 (N): H 8.955 8.955 8.996 -0.041 RESID 9 (K): HA 4.245 4.245 4.511 -0.266 RESID 9 (K): H 9.070 9.070 8.119 0.951 RESID 10 (C): HA 4.070 4.070 4.888 -0.818 RESID 10 (C): H 8.806 8.806 8.372 0.434 RESID 11 (C): HA 3.975 3.975 4.231 -0.256 RESID 11 (C): H 7.609 7.609 8.058 -0.449 RESID 12 (L): HA 3.971 3.971 4.468 -0.497 RESID 12 (L): H 7.610 7.610 7.420 0.190 RESID 13 (N): HA 4.551 4.551 4.554 -0.003 RESID 13 (N): H 8.391 8.391 8.689 -0.298 RESID 14 (N): HA 4.226 4.226 4.596 -0.370 RESID 14 (N): H 9.049 9.049 8.177 0.872 RESID 15 (F): HA 4.319 4.319 4.435 -0.116 RESID 15 (F): H 7.629 7.629 8.526 -0.897 RESID 16 (R): HA 3.972 3.972 4.393 -0.421 RESID 16 (R): H 8.140 8.140 8.804 -0.664 RESID 17 (K): HA 4.007 4.007 4.167 -0.160 RESID 17 (K): H 6.021 6.021 8.575 -2.554 RESID 18 (R): HA 4.170 4.170 4.420 -0.250 RESID 18 (R): H 8.259 8.259 8.316 -0.057 RESID 19 (L): HA 4.146 4.146 4.107 0.039 RESID 19 (L): H 8.705 8.705 8.820 -0.115 RESID 20 (K): HA 4.959 4.959 4.610 0.349 RESID 20 (K): H 7.504 7.504 7.769 -0.265 RESID 21 (C): HA 3.943 3.943 4.456 -0.513 RESID 21 (C): H 9.624 9.624 8.529 1.095 RESID 22 (F): HA 3.959 3.959 4.776 -0.817 RESID 22 (F): H 9.084 9.084 9.059 0.025 RESID 23 (R): HA 4.048 4.048 4.224 -0.176 RESID 23 (R): H 8.776 8.776 7.942 0.834 RESID 24 (C): HA 4.725 4.725 4.966 -0.241 RESID 24 (C): H 8.250 8.250 8.320 -0.070 RESID 25 (G): H 7.503 7.503 8.179 -0.676 RESID 26 (A): HA 4.088 4.088 4.426 -0.338 RESID 26 (A): H 8.696 8.696 7.333 1.363 RESID 27 (D): HA 4.398 4.398 4.531 -0.133 RESID 27 (D): H 8.463 8.463 8.673 -0.210 RESID 28 (K): HA 2.508 2.508 3.848 -1.340 RESID 28 (K): H 7.307 7.307 8.159 -0.852 RESID 29 (F): HA 4.298 4.298 4.622 -0.324 RESID 29 (F): H 7.718 7.718 7.928 -0.210 N HA C CA CB H RESID 3 (E): ----- -0.003 ----- ----- ----- 0.069 RESID 4 (D): ----- -0.266 ----- ----- ----- 0.069 RESID 5 (W): ----- -0.104 ----- ----- ----- -0.115 RESID 6 (L): ----- -0.244 ----- ----- ----- 0.155 RESID 7 (C): ----- -0.284 ----- ----- ----- 0.079 RESID 8 (N): ----- -0.434 ----- ----- ----- -0.041 RESID 9 (K): ----- -0.266 ----- ----- ----- 0.951 RESID 10 (C): ----- -0.818 ----- ----- ----- 0.434 RESID 11 (C): ----- -0.256 ----- ----- ----- -0.449 RESID 12 (L): ----- -0.497 ----- ----- ----- 0.190 RESID 13 (N): ----- -0.003 ----- ----- ----- -0.298 RESID 14 (N): ----- -0.370 ----- ----- ----- 0.872 RESID 15 (F): ----- -0.116 ----- ----- ----- -0.897 RESID 16 (R): ----- -0.421 ----- ----- ----- -0.664 RESID 17 (K): ----- -0.160 ----- ----- ----- -2.554 RESID 18 (R): ----- -0.250 ----- ----- ----- -0.057 RESID 19 (L): ----- 0.039 ----- ----- ----- -0.115 RESID 20 (K): ----- 0.349 ----- ----- ----- -0.265 RESID 21 (C): ----- -0.513 ----- ----- ----- 1.095 RESID 22 (F): ----- -0.817 ----- ----- ----- 0.025 RESID 23 (R): ----- -0.176 ----- ----- ----- 0.834 RESID 24 (C): ----- -0.241 ----- ----- ----- -0.070 RESID 25 (G): ----- ----- ----- ----- ----- -0.676 RESID 26 (A): ----- -0.338 ----- ----- ----- 1.363 RESID 27 (D): ----- -0.133 ----- ----- ----- -0.210 RESID 28 (K): ----- -1.340 ----- ----- ----- -0.852 RESID 29 (F): ----- -0.324 ----- ----- ----- -0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 29 Average Difference: 0.271 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 28 Average Difference: 0.059 +/- 0.748 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.811 -0.259 RESID 2 (F): H 8.329 8.329 7.875 0.454 RESID 3 (E): HA 4.283 4.283 4.184 0.099 RESID 3 (E): H 8.018 8.018 7.899 0.119 RESID 4 (D): HA 4.427 4.427 4.533 -0.106 RESID 4 (D): H 8.096 8.096 8.189 -0.093 RESID 5 (W): HA 4.867 4.867 4.945 -0.078 RESID 5 (W): H 8.330 8.330 8.545 -0.215 RESID 6 (L): HA 4.386 4.386 4.858 -0.472 RESID 6 (L): H 8.630 8.630 8.605 0.025 RESID 7 (C): HA 4.486 4.486 4.917 -0.431 RESID 7 (C): H 8.463 8.463 8.966 -0.503 RESID 8 (N): HA 4.375 4.375 4.758 -0.383 RESID 8 (N): H 8.955 8.955 9.013 -0.058 RESID 9 (K): HA 4.245 4.245 4.514 -0.269 RESID 9 (K): H 9.070 9.070 8.114 0.956 RESID 10 (C): HA 4.070 4.070 4.847 -0.777 RESID 10 (C): H 8.806 8.806 8.455 0.351 RESID 11 (C): HA 3.975 3.975 4.220 -0.245 RESID 11 (C): H 7.609 7.609 8.086 -0.477 RESID 12 (L): HA 3.971 3.971 4.383 -0.412 RESID 12 (L): H 7.610 7.610 7.285 0.325 RESID 13 (N): HA 4.551 4.551 4.920 -0.369 RESID 13 (N): H 8.391 8.391 8.526 -0.135 RESID 14 (N): HA 4.226 4.226 4.628 -0.402 RESID 14 (N): H 9.049 9.049 8.566 0.483 RESID 15 (F): HA 4.319 4.319 4.308 0.011 RESID 15 (F): H 7.629 7.629 8.363 -0.734 RESID 16 (R): HA 3.972 3.972 4.445 -0.473 RESID 16 (R): H 8.140 8.140 9.031 -0.891 RESID 17 (K): HA 4.007 4.007 4.197 -0.190 RESID 17 (K): H 6.021 6.021 8.318 -2.297 RESID 18 (R): HA 4.170 4.170 4.332 -0.162 RESID 18 (R): H 8.259 8.259 8.235 0.024 RESID 19 (L): HA 4.146 4.146 4.340 -0.194 RESID 19 (L): H 8.705 8.705 8.192 0.513 RESID 20 (K): HA 4.959 4.959 4.822 0.137 RESID 20 (K): H 7.504 7.504 7.558 -0.054 RESID 21 (C): HA 3.943 3.943 4.523 -0.580 RESID 21 (C): H 9.624 9.624 8.881 0.743 RESID 22 (F): HA 3.959 3.959 4.753 -0.794 RESID 22 (F): H 9.084 9.084 9.705 -0.621 RESID 23 (R): HA 4.048 4.048 4.271 -0.223 RESID 23 (R): H 8.776 8.776 8.001 0.775 RESID 24 (C): HA 4.725 4.725 4.961 -0.236 RESID 24 (C): H 8.250 8.250 8.260 -0.010 RESID 25 (G): H 7.503 7.503 8.107 -0.604 RESID 26 (A): HA 4.088 4.088 4.388 -0.300 RESID 26 (A): H 8.696 8.696 7.322 1.374 RESID 27 (D): HA 4.398 4.398 4.947 -0.549 RESID 27 (D): H 8.463 8.463 8.698 -0.235 RESID 28 (K): HA 2.508 2.508 3.907 -1.399 RESID 28 (K): H 7.307 7.307 8.472 -1.165 RESID 29 (F): HA 4.298 4.298 4.590 -0.292 RESID 29 (F): H 7.718 7.718 8.871 -1.153 N HA C CA CB H RESID 3 (E): ----- 0.099 ----- ----- ----- 0.119 RESID 4 (D): ----- -0.106 ----- ----- ----- -0.093 RESID 5 (W): ----- -0.078 ----- ----- ----- -0.215 RESID 6 (L): ----- -0.472 ----- ----- ----- 0.025 RESID 7 (C): ----- -0.431 ----- ----- ----- -0.503 RESID 8 (N): ----- -0.383 ----- ----- ----- -0.058 RESID 9 (K): ----- -0.269 ----- ----- ----- 0.956 RESID 10 (C): ----- -0.777 ----- ----- ----- 0.351 RESID 11 (C): ----- -0.245 ----- ----- ----- -0.477 RESID 12 (L): ----- -0.412 ----- ----- ----- 0.325 RESID 13 (N): ----- -0.369 ----- ----- ----- -0.135 RESID 14 (N): ----- -0.402 ----- ----- ----- 0.483 RESID 15 (F): ----- 0.011 ----- ----- ----- -0.734 RESID 16 (R): ----- -0.473 ----- ----- ----- -0.891 RESID 17 (K): ----- -0.190 ----- ----- ----- -2.297 RESID 18 (R): ----- -0.162 ----- ----- ----- 0.024 RESID 19 (L): ----- -0.194 ----- ----- ----- 0.513 RESID 20 (K): ----- 0.137 ----- ----- ----- -0.054 RESID 21 (C): ----- -0.580 ----- ----- ----- 0.743 RESID 22 (F): ----- -0.794 ----- ----- ----- -0.621 RESID 23 (R): ----- -0.223 ----- ----- ----- 0.775 RESID 24 (C): ----- -0.236 ----- ----- ----- -0.010 RESID 25 (G): ----- ----- ----- ----- ----- -0.604 RESID 26 (A): ----- -0.300 ----- ----- ----- 1.374 RESID 27 (D): ----- -0.549 ----- ----- ----- -0.235 RESID 28 (K): ----- -1.399 ----- ----- ----- -1.165 RESID 29 (F): ----- -0.292 ----- ----- ----- -1.153 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 29 Average Difference: 0.314 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 28 Average Difference: 0.111 +/- 0.751 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.738 -0.186 RESID 2 (F): H 8.329 8.329 8.544 -0.215 RESID 3 (E): HA 4.283 4.283 4.369 -0.086 RESID 3 (E): H 8.018 8.018 7.984 0.034 RESID 4 (D): HA 4.427 4.427 4.366 0.061 RESID 4 (D): H 8.096 8.096 7.923 0.173 RESID 5 (W): HA 4.867 4.867 4.884 -0.017 RESID 5 (W): H 8.330 8.330 8.037 0.293 RESID 6 (L): HA 4.386 4.386 4.700 -0.314 RESID 6 (L): H 8.630 8.630 8.533 0.097 RESID 7 (C): HA 4.486 4.486 4.891 -0.405 RESID 7 (C): H 8.463 8.463 8.494 -0.031 RESID 8 (N): HA 4.375 4.375 4.782 -0.407 RESID 8 (N): H 8.955 8.955 8.973 -0.018 RESID 9 (K): HA 4.245 4.245 4.439 -0.194 RESID 9 (K): H 9.070 9.070 7.927 1.143 RESID 10 (C): HA 4.070 4.070 4.871 -0.801 RESID 10 (C): H 8.806 8.806 8.369 0.437 RESID 11 (C): HA 3.975 3.975 4.257 -0.282 RESID 11 (C): H 7.609 7.609 8.165 -0.556 RESID 12 (L): HA 3.971 3.971 4.504 -0.533 RESID 12 (L): H 7.610 7.610 7.384 0.226 RESID 13 (N): HA 4.551 4.551 4.588 -0.037 RESID 13 (N): H 8.391 8.391 8.598 -0.207 RESID 14 (N): HA 4.226 4.226 4.533 -0.307 RESID 14 (N): H 9.049 9.049 8.175 0.874 RESID 15 (F): HA 4.319 4.319 4.139 0.180 RESID 15 (F): H 7.629 7.629 8.283 -0.654 RESID 16 (R): HA 3.972 3.972 4.244 -0.272 RESID 16 (R): H 8.140 8.140 8.495 -0.355 RESID 17 (K): HA 4.007 4.007 4.110 -0.103 RESID 17 (K): H 6.021 6.021 7.818 -1.797 RESID 18 (R): HA 4.170 4.170 4.350 -0.180 RESID 18 (R): H 8.259 8.259 7.470 0.789 RESID 19 (L): HA 4.146 4.146 4.216 -0.070 RESID 19 (L): H 8.705 8.705 8.900 -0.195 RESID 20 (K): HA 4.959 4.959 4.578 0.381 RESID 20 (K): H 7.504 7.504 7.752 -0.248 RESID 21 (C): HA 3.943 3.943 4.466 -0.523 RESID 21 (C): H 9.624 9.624 8.497 1.127 RESID 22 (F): HA 3.959 3.959 4.757 -0.798 RESID 22 (F): H 9.084 9.084 9.412 -0.328 RESID 23 (R): HA 4.048 4.048 4.225 -0.177 RESID 23 (R): H 8.776 8.776 7.965 0.811 RESID 24 (C): HA 4.725 4.725 4.986 -0.261 RESID 24 (C): H 8.250 8.250 8.262 -0.012 RESID 25 (G): H 7.503 7.503 8.189 -0.686 RESID 26 (A): HA 4.088 4.088 4.356 -0.268 RESID 26 (A): H 8.696 8.696 7.352 1.344 RESID 27 (D): HA 4.398 4.398 4.764 -0.366 RESID 27 (D): H 8.463 8.463 8.690 -0.227 RESID 28 (K): HA 2.508 2.508 3.878 -1.370 RESID 28 (K): H 7.307 7.307 8.125 -0.818 RESID 29 (F): HA 4.298 4.298 4.616 -0.318 RESID 29 (F): H 7.718 7.718 8.237 -0.519 N HA C CA CB H RESID 3 (E): ----- -0.086 ----- ----- ----- 0.034 RESID 4 (D): ----- 0.061 ----- ----- ----- 0.173 RESID 5 (W): ----- -0.017 ----- ----- ----- 0.293 RESID 6 (L): ----- -0.314 ----- ----- ----- 0.097 RESID 7 (C): ----- -0.405 ----- ----- ----- -0.031 RESID 8 (N): ----- -0.407 ----- ----- ----- -0.018 RESID 9 (K): ----- -0.194 ----- ----- ----- 1.143 RESID 10 (C): ----- -0.801 ----- ----- ----- 0.437 RESID 11 (C): ----- -0.282 ----- ----- ----- -0.556 RESID 12 (L): ----- -0.533 ----- ----- ----- 0.226 RESID 13 (N): ----- -0.037 ----- ----- ----- -0.207 RESID 14 (N): ----- -0.307 ----- ----- ----- 0.874 RESID 15 (F): ----- 0.180 ----- ----- ----- -0.654 RESID 16 (R): ----- -0.272 ----- ----- ----- -0.355 RESID 17 (K): ----- -0.103 ----- ----- ----- -1.797 RESID 18 (R): ----- -0.180 ----- ----- ----- 0.789 RESID 19 (L): ----- -0.070 ----- ----- ----- -0.195 RESID 20 (K): ----- 0.381 ----- ----- ----- -0.248 RESID 21 (C): ----- -0.523 ----- ----- ----- 1.127 RESID 22 (F): ----- -0.798 ----- ----- ----- -0.328 RESID 23 (R): ----- -0.177 ----- ----- ----- 0.811 RESID 24 (C): ----- -0.261 ----- ----- ----- -0.012 RESID 25 (G): ----- ----- ----- ----- ----- -0.686 RESID 26 (A): ----- -0.268 ----- ----- ----- 1.344 RESID 27 (D): ----- -0.366 ----- ----- ----- -0.227 RESID 28 (K): ----- -1.370 ----- ----- ----- -0.818 RESID 29 (F): ----- -0.318 ----- ----- ----- -0.519 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 29 Average Difference: 0.254 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 28 Average Difference: -0.017 +/- 0.684 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.558 -0.006 RESID 2 (F): H 8.329 8.329 8.806 -0.477 RESID 3 (E): HA 4.283 4.283 4.037 0.246 RESID 3 (E): H 8.018 8.018 8.056 -0.038 RESID 4 (D): HA 4.427 4.427 4.653 -0.226 RESID 4 (D): H 8.096 8.096 8.362 -0.266 RESID 5 (W): HA 4.867 4.867 5.024 -0.157 RESID 5 (W): H 8.330 8.330 8.357 -0.027 RESID 6 (L): HA 4.386 4.386 4.770 -0.384 RESID 6 (L): H 8.630 8.630 8.585 0.045 RESID 7 (C): HA 4.486 4.486 4.897 -0.411 RESID 7 (C): H 8.463 8.463 8.671 -0.208 RESID 8 (N): HA 4.375 4.375 4.796 -0.421 RESID 8 (N): H 8.955 8.955 9.065 -0.110 RESID 9 (K): HA 4.245 4.245 4.405 -0.160 RESID 9 (K): H 9.070 9.070 8.006 1.064 RESID 10 (C): HA 4.070 4.070 4.806 -0.736 RESID 10 (C): H 8.806 8.806 8.190 0.616 RESID 11 (C): HA 3.975 3.975 4.218 -0.243 RESID 11 (C): H 7.609 7.609 8.115 -0.506 RESID 12 (L): HA 3.971 3.971 4.471 -0.500 RESID 12 (L): H 7.610 7.610 7.373 0.237 RESID 13 (N): HA 4.551 4.551 4.815 -0.264 RESID 13 (N): H 8.391 8.391 8.493 -0.102 RESID 14 (N): HA 4.226 4.226 4.622 -0.396 RESID 14 (N): H 9.049 9.049 8.403 0.646 RESID 15 (F): HA 4.319 4.319 4.322 -0.003 RESID 15 (F): H 7.629 7.629 8.202 -0.573 RESID 16 (R): HA 3.972 3.972 4.450 -0.478 RESID 16 (R): H 8.140 8.140 8.960 -0.820 RESID 17 (K): HA 4.007 4.007 4.133 -0.126 RESID 17 (K): H 6.021 6.021 8.487 -2.466 RESID 18 (R): HA 4.170 4.170 4.326 -0.156 RESID 18 (R): H 8.259 8.259 8.235 0.024 RESID 19 (L): HA 4.146 4.146 4.323 -0.177 RESID 19 (L): H 8.705 8.705 8.233 0.472 RESID 20 (K): HA 4.959 4.959 4.836 0.123 RESID 20 (K): H 7.504 7.504 7.602 -0.098 RESID 21 (C): HA 3.943 3.943 4.412 -0.469 RESID 21 (C): H 9.624 9.624 8.714 0.910 RESID 22 (F): HA 3.959 3.959 4.760 -0.801 RESID 22 (F): H 9.084 9.084 9.328 -0.244 RESID 23 (R): HA 4.048 4.048 4.248 -0.200 RESID 23 (R): H 8.776 8.776 7.983 0.793 RESID 24 (C): HA 4.725 4.725 4.990 -0.265 RESID 24 (C): H 8.250 8.250 8.283 -0.033 RESID 25 (G): H 7.503 7.503 8.106 -0.603 RESID 26 (A): HA 4.088 4.088 4.277 -0.189 RESID 26 (A): H 8.696 8.696 7.410 1.286 RESID 27 (D): HA 4.398 4.398 4.846 -0.448 RESID 27 (D): H 8.463 8.463 8.114 0.349 RESID 28 (K): HA 2.508 2.508 3.593 -1.085 RESID 28 (K): H 7.307 7.307 8.337 -1.030 RESID 29 (F): HA 4.298 4.298 4.482 -0.184 RESID 29 (F): H 7.718 7.718 7.789 -0.071 N HA C CA CB H RESID 3 (E): ----- 0.246 ----- ----- ----- -0.038 RESID 4 (D): ----- -0.226 ----- ----- ----- -0.266 RESID 5 (W): ----- -0.157 ----- ----- ----- -0.027 RESID 6 (L): ----- -0.384 ----- ----- ----- 0.045 RESID 7 (C): ----- -0.411 ----- ----- ----- -0.208 RESID 8 (N): ----- -0.421 ----- ----- ----- -0.110 RESID 9 (K): ----- -0.160 ----- ----- ----- 1.064 RESID 10 (C): ----- -0.736 ----- ----- ----- 0.616 RESID 11 (C): ----- -0.243 ----- ----- ----- -0.506 RESID 12 (L): ----- -0.500 ----- ----- ----- 0.237 RESID 13 (N): ----- -0.264 ----- ----- ----- -0.102 RESID 14 (N): ----- -0.396 ----- ----- ----- 0.646 RESID 15 (F): ----- -0.003 ----- ----- ----- -0.573 RESID 16 (R): ----- -0.478 ----- ----- ----- -0.820 RESID 17 (K): ----- -0.126 ----- ----- ----- -2.466 RESID 18 (R): ----- -0.156 ----- ----- ----- 0.024 RESID 19 (L): ----- -0.177 ----- ----- ----- 0.472 RESID 20 (K): ----- 0.123 ----- ----- ----- -0.098 RESID 21 (C): ----- -0.469 ----- ----- ----- 0.910 RESID 22 (F): ----- -0.801 ----- ----- ----- -0.244 RESID 23 (R): ----- -0.200 ----- ----- ----- 0.793 RESID 24 (C): ----- -0.265 ----- ----- ----- -0.033 RESID 25 (G): ----- ----- ----- ----- ----- -0.603 RESID 26 (A): ----- -0.189 ----- ----- ----- 1.286 RESID 27 (D): ----- -0.448 ----- ----- ----- 0.349 RESID 28 (K): ----- -1.085 ----- ----- ----- -1.030 RESID 29 (F): ----- -0.184 ----- ----- ----- -0.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 29 Average Difference: 0.270 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 28 Average Difference: 0.044 +/- 0.735 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.695 -0.143 RESID 2 (F): H 8.329 8.329 8.619 -0.290 RESID 3 (E): HA 4.283 4.283 4.501 -0.218 RESID 3 (E): H 8.018 8.018 7.922 0.096 RESID 4 (D): HA 4.427 4.427 4.623 -0.196 RESID 4 (D): H 8.096 8.096 8.211 -0.115 RESID 5 (W): HA 4.867 4.867 5.034 -0.167 RESID 5 (W): H 8.330 8.330 8.318 0.012 RESID 6 (L): HA 4.386 4.386 4.943 -0.557 RESID 6 (L): H 8.630 8.630 8.522 0.108 RESID 7 (C): HA 4.486 4.486 4.768 -0.282 RESID 7 (C): H 8.463 8.463 8.618 -0.155 RESID 8 (N): HA 4.375 4.375 4.795 -0.420 RESID 8 (N): H 8.955 8.955 8.992 -0.037 RESID 9 (K): HA 4.245 4.245 4.345 -0.100 RESID 9 (K): H 9.070 9.070 8.029 1.041 RESID 10 (C): HA 4.070 4.070 4.835 -0.765 RESID 10 (C): H 8.806 8.806 8.284 0.522 RESID 11 (C): HA 3.975 3.975 4.288 -0.313 RESID 11 (C): H 7.609 7.609 8.091 -0.482 RESID 12 (L): HA 3.971 3.971 4.462 -0.491 RESID 12 (L): H 7.610 7.610 7.482 0.128 RESID 13 (N): HA 4.551 4.551 4.718 -0.167 RESID 13 (N): H 8.391 8.391 8.586 -0.195 RESID 14 (N): HA 4.226 4.226 4.664 -0.438 RESID 14 (N): H 9.049 9.049 8.372 0.677 RESID 15 (F): HA 4.319 4.319 4.339 -0.020 RESID 15 (F): H 7.629 7.629 8.371 -0.742 RESID 16 (R): HA 3.972 3.972 4.401 -0.429 RESID 16 (R): H 8.140 8.140 9.052 -0.912 RESID 17 (K): HA 4.007 4.007 4.215 -0.208 RESID 17 (K): H 6.021 6.021 8.450 -2.429 RESID 18 (R): HA 4.170 4.170 4.339 -0.169 RESID 18 (R): H 8.259 8.259 8.300 -0.041 RESID 19 (L): HA 4.146 4.146 4.390 -0.244 RESID 19 (L): H 8.705 8.705 8.516 0.189 RESID 20 (K): HA 4.959 4.959 4.769 0.190 RESID 20 (K): H 7.504 7.504 7.708 -0.204 RESID 21 (C): HA 3.943 3.943 4.469 -0.526 RESID 21 (C): H 9.624 9.624 8.647 0.977 RESID 22 (F): HA 3.959 3.959 4.765 -0.806 RESID 22 (F): H 9.084 9.084 9.287 -0.203 RESID 23 (R): HA 4.048 4.048 4.249 -0.201 RESID 23 (R): H 8.776 8.776 7.968 0.808 RESID 24 (C): HA 4.725 4.725 4.982 -0.257 RESID 24 (C): H 8.250 8.250 8.286 -0.036 RESID 25 (G): H 7.503 7.503 8.217 -0.714 RESID 26 (A): HA 4.088 4.088 4.480 -0.392 RESID 26 (A): H 8.696 8.696 7.342 1.354 RESID 27 (D): HA 4.398 4.398 4.593 -0.195 RESID 27 (D): H 8.463 8.463 8.582 -0.119 RESID 28 (K): HA 2.508 2.508 3.598 -1.090 RESID 28 (K): H 7.307 7.307 8.235 -0.928 RESID 29 (F): HA 4.298 4.298 4.544 -0.246 RESID 29 (F): H 7.718 7.718 7.758 -0.040 N HA C CA CB H RESID 3 (E): ----- -0.218 ----- ----- ----- 0.096 RESID 4 (D): ----- -0.196 ----- ----- ----- -0.115 RESID 5 (W): ----- -0.167 ----- ----- ----- 0.012 RESID 6 (L): ----- -0.557 ----- ----- ----- 0.108 RESID 7 (C): ----- -0.282 ----- ----- ----- -0.155 RESID 8 (N): ----- -0.420 ----- ----- ----- -0.037 RESID 9 (K): ----- -0.100 ----- ----- ----- 1.041 RESID 10 (C): ----- -0.765 ----- ----- ----- 0.522 RESID 11 (C): ----- -0.313 ----- ----- ----- -0.482 RESID 12 (L): ----- -0.491 ----- ----- ----- 0.128 RESID 13 (N): ----- -0.167 ----- ----- ----- -0.195 RESID 14 (N): ----- -0.438 ----- ----- ----- 0.677 RESID 15 (F): ----- -0.020 ----- ----- ----- -0.742 RESID 16 (R): ----- -0.429 ----- ----- ----- -0.912 RESID 17 (K): ----- -0.208 ----- ----- ----- -2.429 RESID 18 (R): ----- -0.169 ----- ----- ----- -0.041 RESID 19 (L): ----- -0.244 ----- ----- ----- 0.189 RESID 20 (K): ----- 0.190 ----- ----- ----- -0.204 RESID 21 (C): ----- -0.526 ----- ----- ----- 0.977 RESID 22 (F): ----- -0.806 ----- ----- ----- -0.203 RESID 23 (R): ----- -0.201 ----- ----- ----- 0.808 RESID 24 (C): ----- -0.257 ----- ----- ----- -0.036 RESID 25 (G): ----- ----- ----- ----- ----- -0.714 RESID 26 (A): ----- -0.392 ----- ----- ----- 1.354 RESID 27 (D): ----- -0.195 ----- ----- ----- -0.119 RESID 28 (K): ----- -1.090 ----- ----- ----- -0.928 RESID 29 (F): ----- -0.246 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 29 Average Difference: 0.296 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 28 Average Difference: 0.062 +/- 0.730 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.564 -0.012 RESID 2 (F): H 8.329 8.329 8.987 -0.658 RESID 3 (E): HA 4.283 4.283 4.280 0.003 RESID 3 (E): H 8.018 8.018 7.918 0.100 RESID 4 (D): HA 4.427 4.427 4.522 -0.095 RESID 4 (D): H 8.096 8.096 7.994 0.102 RESID 5 (W): HA 4.867 4.867 4.951 -0.084 RESID 5 (W): H 8.330 8.330 8.437 -0.107 RESID 6 (L): HA 4.386 4.386 4.811 -0.425 RESID 6 (L): H 8.630 8.630 8.621 0.009 RESID 7 (C): HA 4.486 4.486 4.820 -0.334 RESID 7 (C): H 8.463 8.463 8.369 0.094 RESID 8 (N): HA 4.375 4.375 4.828 -0.453 RESID 8 (N): H 8.955 8.955 9.026 -0.071 RESID 9 (K): HA 4.245 4.245 4.449 -0.204 RESID 9 (K): H 9.070 9.070 7.952 1.118 RESID 10 (C): HA 4.070 4.070 4.912 -0.842 RESID 10 (C): H 8.806 8.806 8.397 0.409 RESID 11 (C): HA 3.975 3.975 4.273 -0.298 RESID 11 (C): H 7.609 7.609 8.221 -0.612 RESID 12 (L): HA 3.971 3.971 4.454 -0.483 RESID 12 (L): H 7.610 7.610 7.315 0.295 RESID 13 (N): HA 4.551 4.551 4.776 -0.225 RESID 13 (N): H 8.391 8.391 8.591 -0.200 RESID 14 (N): HA 4.226 4.226 4.723 -0.497 RESID 14 (N): H 9.049 9.049 8.473 0.576 RESID 15 (F): HA 4.319 4.319 4.355 -0.036 RESID 15 (F): H 7.629 7.629 8.642 -1.013 RESID 16 (R): HA 3.972 3.972 4.299 -0.327 RESID 16 (R): H 8.140 8.140 8.717 -0.577 RESID 17 (K): HA 4.007 4.007 4.134 -0.127 RESID 17 (K): H 6.021 6.021 8.416 -2.395 RESID 18 (R): HA 4.170 4.170 4.342 -0.172 RESID 18 (R): H 8.259 8.259 8.302 -0.043 RESID 19 (L): HA 4.146 4.146 4.222 -0.076 RESID 19 (L): H 8.705 8.705 8.873 -0.168 RESID 20 (K): HA 4.959 4.959 4.695 0.264 RESID 20 (K): H 7.504 7.504 7.773 -0.269 RESID 21 (C): HA 3.943 3.943 4.465 -0.522 RESID 21 (C): H 9.624 9.624 8.692 0.932 RESID 22 (F): HA 3.959 3.959 4.780 -0.821 RESID 22 (F): H 9.084 9.084 9.297 -0.213 RESID 23 (R): HA 4.048 4.048 4.505 -0.458 RESID 23 (R): H 8.776 8.776 8.015 0.761 RESID 24 (C): HA 4.725 4.725 5.082 -0.357 RESID 24 (C): H 8.250 8.250 8.295 -0.045 RESID 25 (G): H 7.503 7.503 8.153 -0.650 RESID 26 (A): HA 4.088 4.088 4.395 -0.307 RESID 26 (A): H 8.696 8.696 7.455 1.241 RESID 27 (D): HA 4.398 4.398 4.619 -0.221 RESID 27 (D): H 8.463 8.463 8.610 -0.147 RESID 28 (K): HA 2.508 2.508 3.563 -1.055 RESID 28 (K): H 7.307 7.307 7.972 -0.665 RESID 29 (F): HA 4.298 4.298 4.577 -0.279 RESID 29 (F): H 7.718 7.718 7.739 -0.021 N HA C CA CB H RESID 3 (E): ----- 0.003 ----- ----- ----- 0.100 RESID 4 (D): ----- -0.095 ----- ----- ----- 0.102 RESID 5 (W): ----- -0.084 ----- ----- ----- -0.107 RESID 6 (L): ----- -0.425 ----- ----- ----- 0.009 RESID 7 (C): ----- -0.334 ----- ----- ----- 0.094 RESID 8 (N): ----- -0.453 ----- ----- ----- -0.071 RESID 9 (K): ----- -0.204 ----- ----- ----- 1.118 RESID 10 (C): ----- -0.842 ----- ----- ----- 0.409 RESID 11 (C): ----- -0.298 ----- ----- ----- -0.612 RESID 12 (L): ----- -0.483 ----- ----- ----- 0.295 RESID 13 (N): ----- -0.225 ----- ----- ----- -0.200 RESID 14 (N): ----- -0.497 ----- ----- ----- 0.576 RESID 15 (F): ----- -0.036 ----- ----- ----- -1.013 RESID 16 (R): ----- -0.327 ----- ----- ----- -0.577 RESID 17 (K): ----- -0.127 ----- ----- ----- -2.395 RESID 18 (R): ----- -0.172 ----- ----- ----- -0.043 RESID 19 (L): ----- -0.076 ----- ----- ----- -0.168 RESID 20 (K): ----- 0.264 ----- ----- ----- -0.269 RESID 21 (C): ----- -0.522 ----- ----- ----- 0.932 RESID 22 (F): ----- -0.821 ----- ----- ----- -0.213 RESID 23 (R): ----- -0.458 ----- ----- ----- 0.761 RESID 24 (C): ----- -0.357 ----- ----- ----- -0.045 RESID 25 (G): ----- ----- ----- ----- ----- -0.650 RESID 26 (A): ----- -0.307 ----- ----- ----- 1.241 RESID 27 (D): ----- -0.221 ----- ----- ----- -0.147 RESID 28 (K): ----- -1.055 ----- ----- ----- -0.665 RESID 29 (F): ----- -0.279 ----- ----- ----- -0.021 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 29 Average Difference: 0.277 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 28 Average Difference: 0.079 +/- 0.712 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.690 -0.138 RESID 2 (F): H 8.329 8.329 9.036 -0.707 RESID 3 (E): HA 4.283 4.283 4.371 -0.088 RESID 3 (E): H 8.018 8.018 8.232 -0.214 RESID 4 (D): HA 4.427 4.427 4.554 -0.127 RESID 4 (D): H 8.096 8.096 8.202 -0.106 RESID 5 (W): HA 4.867 4.867 4.867 -0.000 RESID 5 (W): H 8.330 8.330 7.724 0.606 RESID 6 (L): HA 4.386 4.386 4.457 -0.071 RESID 6 (L): H 8.630 8.630 8.519 0.111 RESID 7 (C): HA 4.486 4.486 4.831 -0.345 RESID 7 (C): H 8.463 8.463 8.638 -0.175 RESID 8 (N): HA 4.375 4.375 4.855 -0.480 RESID 8 (N): H 8.955 8.955 8.954 0.001 RESID 9 (K): HA 4.245 4.245 4.213 0.032 RESID 9 (K): H 9.070 9.070 8.100 0.970 RESID 10 (C): HA 4.070 4.070 4.708 -0.638 RESID 10 (C): H 8.806 8.806 8.353 0.453 RESID 11 (C): HA 3.975 3.975 4.335 -0.360 RESID 11 (C): H 7.609 7.609 7.983 -0.374 RESID 12 (L): HA 3.971 3.971 4.521 -0.550 RESID 12 (L): H 7.610 7.610 7.508 0.102 RESID 13 (N): HA 4.551 4.551 4.471 0.080 RESID 13 (N): H 8.391 8.391 8.613 -0.222 RESID 14 (N): HA 4.226 4.226 4.515 -0.289 RESID 14 (N): H 9.049 9.049 8.168 0.881 RESID 15 (F): HA 4.319 4.319 4.673 -0.354 RESID 15 (F): H 7.629 7.629 8.411 -0.782 RESID 16 (R): HA 3.972 3.972 4.266 -0.294 RESID 16 (R): H 8.140 8.140 8.815 -0.675 RESID 17 (K): HA 4.007 4.007 4.043 -0.036 RESID 17 (K): H 6.021 6.021 8.241 -2.220 RESID 18 (R): HA 4.170 4.170 4.384 -0.214 RESID 18 (R): H 8.259 8.259 8.180 0.079 RESID 19 (L): HA 4.146 4.146 4.194 -0.048 RESID 19 (L): H 8.705 8.705 8.492 0.213 RESID 20 (K): HA 4.959 4.959 4.509 0.450 RESID 20 (K): H 7.504 7.504 7.544 -0.040 RESID 21 (C): HA 3.943 3.943 4.598 -0.655 RESID 21 (C): H 9.624 9.624 8.652 0.972 RESID 22 (F): HA 3.959 3.959 4.783 -0.824 RESID 22 (F): H 9.084 9.084 8.604 0.480 RESID 23 (R): HA 4.048 4.048 4.236 -0.188 RESID 23 (R): H 8.776 8.776 7.995 0.781 RESID 24 (C): HA 4.725 4.725 4.999 -0.274 RESID 24 (C): H 8.250 8.250 8.330 -0.080 RESID 25 (G): H 7.503 7.503 8.180 -0.677 RESID 26 (A): HA 4.088 4.088 4.466 -0.378 RESID 26 (A): H 8.696 8.696 7.310 1.386 RESID 27 (D): HA 4.398 4.398 4.683 -0.285 RESID 27 (D): H 8.463 8.463 8.597 -0.134 RESID 28 (K): HA 2.508 2.508 3.878 -1.370 RESID 28 (K): H 7.307 7.307 7.933 -0.626 RESID 29 (F): HA 4.298 4.298 4.704 -0.406 RESID 29 (F): H 7.718 7.718 8.364 -0.646 N HA C CA CB H RESID 3 (E): ----- -0.088 ----- ----- ----- -0.214 RESID 4 (D): ----- -0.127 ----- ----- ----- -0.106 RESID 5 (W): ----- -0.000 ----- ----- ----- 0.606 RESID 6 (L): ----- -0.071 ----- ----- ----- 0.111 RESID 7 (C): ----- -0.345 ----- ----- ----- -0.175 RESID 8 (N): ----- -0.480 ----- ----- ----- 0.001 RESID 9 (K): ----- 0.032 ----- ----- ----- 0.970 RESID 10 (C): ----- -0.638 ----- ----- ----- 0.453 RESID 11 (C): ----- -0.360 ----- ----- ----- -0.374 RESID 12 (L): ----- -0.550 ----- ----- ----- 0.102 RESID 13 (N): ----- 0.080 ----- ----- ----- -0.222 RESID 14 (N): ----- -0.289 ----- ----- ----- 0.881 RESID 15 (F): ----- -0.354 ----- ----- ----- -0.782 RESID 16 (R): ----- -0.294 ----- ----- ----- -0.675 RESID 17 (K): ----- -0.036 ----- ----- ----- -2.220 RESID 18 (R): ----- -0.214 ----- ----- ----- 0.079 RESID 19 (L): ----- -0.048 ----- ----- ----- 0.213 RESID 20 (K): ----- 0.450 ----- ----- ----- -0.040 RESID 21 (C): ----- -0.655 ----- ----- ----- 0.972 RESID 22 (F): ----- -0.824 ----- ----- ----- 0.480 RESID 23 (R): ----- -0.188 ----- ----- ----- 0.781 RESID 24 (C): ----- -0.274 ----- ----- ----- -0.080 RESID 25 (G): ----- ----- ----- ----- ----- -0.677 RESID 26 (A): ----- -0.378 ----- ----- ----- 1.386 RESID 27 (D): ----- -0.285 ----- ----- ----- -0.134 RESID 28 (K): ----- -1.370 ----- ----- ----- -0.626 RESID 29 (F): ----- -0.406 ----- ----- ----- -0.646 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 29 Average Difference: 0.263 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 28 Average Difference: 0.023 +/- 0.723 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.748 -0.196 RESID 2 (F): H 8.329 8.329 7.351 0.978 RESID 3 (E): HA 4.283 4.283 4.175 0.108 RESID 3 (E): H 8.018 8.018 7.920 0.098 RESID 4 (D): HA 4.427 4.427 4.750 -0.323 RESID 4 (D): H 8.096 8.096 8.161 -0.065 RESID 5 (W): HA 4.867 4.867 5.011 -0.144 RESID 5 (W): H 8.330 8.330 8.187 0.143 RESID 6 (L): HA 4.386 4.386 4.705 -0.319 RESID 6 (L): H 8.630 8.630 8.604 0.026 RESID 7 (C): HA 4.486 4.486 4.866 -0.380 RESID 7 (C): H 8.463 8.463 8.690 -0.227 RESID 8 (N): HA 4.375 4.375 4.815 -0.440 RESID 8 (N): H 8.955 8.955 9.023 -0.068 RESID 9 (K): HA 4.245 4.245 4.504 -0.259 RESID 9 (K): H 9.070 9.070 8.001 1.069 RESID 10 (C): HA 4.070 4.070 4.794 -0.724 RESID 10 (C): H 8.806 8.806 8.131 0.675 RESID 11 (C): HA 3.975 3.975 4.247 -0.272 RESID 11 (C): H 7.609 7.609 8.158 -0.549 RESID 12 (L): HA 3.971 3.971 4.642 -0.671 RESID 12 (L): H 7.610 7.610 7.577 0.033 RESID 13 (N): HA 4.551 4.551 4.872 -0.321 RESID 13 (N): H 8.391 8.391 8.696 -0.305 RESID 14 (N): HA 4.226 4.226 4.878 -0.652 RESID 14 (N): H 9.049 9.049 8.466 0.583 RESID 15 (F): HA 4.319 4.319 4.638 -0.319 RESID 15 (F): H 7.629 7.629 8.707 -1.078 RESID 16 (R): HA 3.972 3.972 4.324 -0.352 RESID 16 (R): H 8.140 8.140 8.382 -0.242 RESID 17 (K): HA 4.007 4.007 4.160 -0.153 RESID 17 (K): H 6.021 6.021 8.606 -2.585 RESID 18 (R): HA 4.170 4.170 4.263 -0.094 RESID 18 (R): H 8.259 8.259 8.346 -0.087 RESID 19 (L): HA 4.146 4.146 4.163 -0.017 RESID 19 (L): H 8.705 8.705 8.517 0.188 RESID 20 (K): HA 4.959 4.959 4.650 0.309 RESID 20 (K): H 7.504 7.504 7.652 -0.148 RESID 21 (C): HA 3.943 3.943 4.387 -0.444 RESID 21 (C): H 9.624 9.624 8.612 1.012 RESID 22 (F): HA 3.959 3.959 4.692 -0.733 RESID 22 (F): H 9.084 9.084 9.287 -0.203 RESID 23 (R): HA 4.048 4.048 4.251 -0.203 RESID 23 (R): H 8.776 8.776 7.979 0.797 RESID 24 (C): HA 4.725 4.725 4.993 -0.268 RESID 24 (C): H 8.250 8.250 8.296 -0.046 RESID 25 (G): H 7.503 7.503 8.096 -0.593 RESID 26 (A): HA 4.088 4.088 4.446 -0.358 RESID 26 (A): H 8.696 8.696 7.317 1.379 RESID 27 (D): HA 4.398 4.398 4.774 -0.376 RESID 27 (D): H 8.463 8.463 8.459 0.004 RESID 28 (K): HA 2.508 2.508 3.984 -1.476 RESID 28 (K): H 7.307 7.307 8.206 -0.899 RESID 29 (F): HA 4.298 4.298 4.696 -0.398 RESID 29 (F): H 7.718 7.718 8.480 -0.762 N HA C CA CB H RESID 3 (E): ----- 0.108 ----- ----- ----- 0.098 RESID 4 (D): ----- -0.323 ----- ----- ----- -0.065 RESID 5 (W): ----- -0.144 ----- ----- ----- 0.143 RESID 6 (L): ----- -0.319 ----- ----- ----- 0.026 RESID 7 (C): ----- -0.380 ----- ----- ----- -0.227 RESID 8 (N): ----- -0.440 ----- ----- ----- -0.068 RESID 9 (K): ----- -0.259 ----- ----- ----- 1.069 RESID 10 (C): ----- -0.724 ----- ----- ----- 0.675 RESID 11 (C): ----- -0.272 ----- ----- ----- -0.549 RESID 12 (L): ----- -0.671 ----- ----- ----- 0.033 RESID 13 (N): ----- -0.321 ----- ----- ----- -0.305 RESID 14 (N): ----- -0.652 ----- ----- ----- 0.583 RESID 15 (F): ----- -0.319 ----- ----- ----- -1.078 RESID 16 (R): ----- -0.352 ----- ----- ----- -0.242 RESID 17 (K): ----- -0.153 ----- ----- ----- -2.585 RESID 18 (R): ----- -0.094 ----- ----- ----- -0.087 RESID 19 (L): ----- -0.017 ----- ----- ----- 0.188 RESID 20 (K): ----- 0.309 ----- ----- ----- -0.148 RESID 21 (C): ----- -0.444 ----- ----- ----- 1.012 RESID 22 (F): ----- -0.733 ----- ----- ----- -0.203 RESID 23 (R): ----- -0.203 ----- ----- ----- 0.797 RESID 24 (C): ----- -0.268 ----- ----- ----- -0.046 RESID 25 (G): ----- ----- ----- ----- ----- -0.593 RESID 26 (A): ----- -0.358 ----- ----- ----- 1.379 RESID 27 (D): ----- -0.376 ----- ----- ----- 0.004 RESID 28 (K): ----- -1.476 ----- ----- ----- -0.899 RESID 29 (F): ----- -0.398 ----- ----- ----- -0.762 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 29 Average Difference: 0.316 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 28 Average Difference: 0.031 +/- 0.786 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.830 -0.278 RESID 2 (F): H 8.329 8.329 8.297 0.032 RESID 3 (E): HA 4.283 4.283 4.486 -0.203 RESID 3 (E): H 8.018 8.018 7.714 0.304 RESID 4 (D): HA 4.427 4.427 4.574 -0.147 RESID 4 (D): H 8.096 8.096 8.626 -0.530 RESID 5 (W): HA 4.867 4.867 4.911 -0.044 RESID 5 (W): H 8.330 8.330 7.944 0.386 RESID 6 (L): HA 4.386 4.386 4.817 -0.431 RESID 6 (L): H 8.630 8.630 8.564 0.066 RESID 7 (C): HA 4.486 4.486 4.727 -0.241 RESID 7 (C): H 8.463 8.463 8.722 -0.259 RESID 8 (N): HA 4.375 4.375 4.820 -0.445 RESID 8 (N): H 8.955 8.955 8.968 -0.013 RESID 9 (K): HA 4.245 4.245 4.495 -0.250 RESID 9 (K): H 9.070 9.070 7.976 1.094 RESID 10 (C): HA 4.070 4.070 4.897 -0.827 RESID 10 (C): H 8.806 8.806 8.166 0.640 RESID 11 (C): HA 3.975 3.975 4.232 -0.257 RESID 11 (C): H 7.609 7.609 7.954 -0.345 RESID 12 (L): HA 3.971 3.971 4.630 -0.659 RESID 12 (L): H 7.610 7.610 7.615 -0.005 RESID 13 (N): HA 4.551 4.551 4.771 -0.220 RESID 13 (N): H 8.391 8.391 8.414 -0.023 RESID 14 (N): HA 4.226 4.226 4.505 -0.279 RESID 14 (N): H 9.049 9.049 8.614 0.435 RESID 15 (F): HA 4.319 4.319 4.494 -0.175 RESID 15 (F): H 7.629 7.629 8.284 -0.655 RESID 16 (R): HA 3.972 3.972 4.301 -0.329 RESID 16 (R): H 8.140 8.140 8.879 -0.739 RESID 17 (K): HA 4.007 4.007 4.147 -0.140 RESID 17 (K): H 6.021 6.021 8.445 -2.424 RESID 18 (R): HA 4.170 4.170 4.371 -0.201 RESID 18 (R): H 8.259 8.259 8.205 0.054 RESID 19 (L): HA 4.146 4.146 4.266 -0.120 RESID 19 (L): H 8.705 8.705 8.902 -0.197 RESID 20 (K): HA 4.959 4.959 4.606 0.353 RESID 20 (K): H 7.504 7.504 7.673 -0.169 RESID 21 (C): HA 3.943 3.943 4.667 -0.724 RESID 21 (C): H 9.624 9.624 8.654 0.970 RESID 22 (F): HA 3.959 3.959 4.687 -0.728 RESID 22 (F): H 9.084 9.084 8.719 0.365 RESID 23 (R): HA 4.048 4.048 4.261 -0.213 RESID 23 (R): H 8.776 8.776 7.930 0.846 RESID 24 (C): HA 4.725 4.725 4.903 -0.178 RESID 24 (C): H 8.250 8.250 8.427 -0.177 RESID 25 (G): H 7.503 7.503 8.338 -0.835 RESID 26 (A): HA 4.088 4.088 4.642 -0.554 RESID 26 (A): H 8.696 8.696 7.419 1.277 RESID 27 (D): HA 4.398 4.398 4.551 -0.153 RESID 27 (D): H 8.463 8.463 8.545 -0.082 RESID 28 (K): HA 2.508 2.508 3.919 -1.411 RESID 28 (K): H 7.307 7.307 8.262 -0.955 RESID 29 (F): HA 4.298 4.298 4.635 -0.337 RESID 29 (F): H 7.718 7.718 7.693 0.025 N HA C CA CB H RESID 3 (E): ----- -0.203 ----- ----- ----- 0.304 RESID 4 (D): ----- -0.147 ----- ----- ----- -0.530 RESID 5 (W): ----- -0.044 ----- ----- ----- 0.386 RESID 6 (L): ----- -0.431 ----- ----- ----- 0.066 RESID 7 (C): ----- -0.241 ----- ----- ----- -0.259 RESID 8 (N): ----- -0.445 ----- ----- ----- -0.013 RESID 9 (K): ----- -0.250 ----- ----- ----- 1.094 RESID 10 (C): ----- -0.827 ----- ----- ----- 0.640 RESID 11 (C): ----- -0.257 ----- ----- ----- -0.345 RESID 12 (L): ----- -0.659 ----- ----- ----- -0.005 RESID 13 (N): ----- -0.220 ----- ----- ----- -0.023 RESID 14 (N): ----- -0.279 ----- ----- ----- 0.435 RESID 15 (F): ----- -0.175 ----- ----- ----- -0.655 RESID 16 (R): ----- -0.329 ----- ----- ----- -0.739 RESID 17 (K): ----- -0.140 ----- ----- ----- -2.424 RESID 18 (R): ----- -0.201 ----- ----- ----- 0.054 RESID 19 (L): ----- -0.120 ----- ----- ----- -0.197 RESID 20 (K): ----- 0.353 ----- ----- ----- -0.169 RESID 21 (C): ----- -0.724 ----- ----- ----- 0.970 RESID 22 (F): ----- -0.728 ----- ----- ----- 0.365 RESID 23 (R): ----- -0.213 ----- ----- ----- 0.846 RESID 24 (C): ----- -0.178 ----- ----- ----- -0.177 RESID 25 (G): ----- ----- ----- ----- ----- -0.835 RESID 26 (A): ----- -0.554 ----- ----- ----- 1.277 RESID 27 (D): ----- -0.153 ----- ----- ----- -0.082 RESID 28 (K): ----- -1.411 ----- ----- ----- -0.955 RESID 29 (F): ----- -0.337 ----- ----- ----- 0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 29 Average Difference: 0.306 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 28 Average Difference: 0.033 +/- 0.732 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.689 -0.137 RESID 2 (F): H 8.329 8.329 9.035 -0.706 RESID 3 (E): HA 4.283 4.283 4.302 -0.019 RESID 3 (E): H 8.018 8.018 8.186 -0.168 RESID 4 (D): HA 4.427 4.427 4.760 -0.333 RESID 4 (D): H 8.096 8.096 8.144 -0.048 RESID 5 (W): HA 4.867 4.867 5.055 -0.188 RESID 5 (W): H 8.330 8.330 8.593 -0.263 RESID 6 (L): HA 4.386 4.386 4.717 -0.331 RESID 6 (L): H 8.630 8.630 8.611 0.019 RESID 7 (C): HA 4.486 4.486 4.857 -0.371 RESID 7 (C): H 8.463 8.463 8.398 0.065 RESID 8 (N): HA 4.375 4.375 4.551 -0.176 RESID 8 (N): H 8.955 8.955 9.190 -0.235 RESID 9 (K): HA 4.245 4.245 4.253 -0.008 RESID 9 (K): H 9.070 9.070 8.367 0.703 RESID 10 (C): HA 4.070 4.070 4.901 -0.831 RESID 10 (C): H 8.806 8.806 7.958 0.848 RESID 11 (C): HA 3.975 3.975 4.112 -0.137 RESID 11 (C): H 7.609 7.609 8.455 -0.846 RESID 12 (L): HA 3.971 3.971 4.512 -0.541 RESID 12 (L): H 7.610 7.610 7.511 0.099 RESID 13 (N): HA 4.551 4.551 4.362 0.190 RESID 13 (N): H 8.391 8.391 8.634 -0.243 RESID 14 (N): HA 4.226 4.226 4.542 -0.316 RESID 14 (N): H 9.049 9.049 8.356 0.693 RESID 15 (F): HA 4.319 4.319 4.605 -0.286 RESID 15 (F): H 7.629 7.629 8.374 -0.745 RESID 16 (R): HA 3.972 3.972 4.343 -0.371 RESID 16 (R): H 8.140 8.140 8.741 -0.601 RESID 17 (K): HA 4.007 4.007 4.091 -0.084 RESID 17 (K): H 6.021 6.021 8.599 -2.578 RESID 18 (R): HA 4.170 4.170 4.344 -0.174 RESID 18 (R): H 8.259 8.259 8.341 -0.082 RESID 19 (L): HA 4.146 4.146 4.023 0.123 RESID 19 (L): H 8.705 8.705 8.068 0.637 RESID 20 (K): HA 4.959 4.959 4.575 0.384 RESID 20 (K): H 7.504 7.504 7.461 0.043 RESID 21 (C): HA 3.943 3.943 4.498 -0.555 RESID 21 (C): H 9.624 9.624 8.598 1.026 RESID 22 (F): HA 3.959 3.959 4.741 -0.782 RESID 22 (F): H 9.084 9.084 8.921 0.163 RESID 23 (R): HA 4.048 4.048 4.233 -0.185 RESID 23 (R): H 8.776 8.776 7.949 0.827 RESID 24 (C): HA 4.725 4.725 4.981 -0.256 RESID 24 (C): H 8.250 8.250 8.276 -0.026 RESID 25 (G): H 7.503 7.503 8.175 -0.672 RESID 26 (A): HA 4.088 4.088 4.469 -0.381 RESID 26 (A): H 8.696 8.696 7.421 1.275 RESID 27 (D): HA 4.398 4.398 4.517 -0.119 RESID 27 (D): H 8.463 8.463 8.771 -0.308 RESID 28 (K): HA 2.508 2.508 3.863 -1.355 RESID 28 (K): H 7.307 7.307 8.274 -0.967 RESID 29 (F): HA 4.298 4.298 4.634 -0.336 RESID 29 (F): H 7.718 7.718 7.689 0.029 N HA C CA CB H RESID 3 (E): ----- -0.019 ----- ----- ----- -0.168 RESID 4 (D): ----- -0.333 ----- ----- ----- -0.048 RESID 5 (W): ----- -0.188 ----- ----- ----- -0.263 RESID 6 (L): ----- -0.331 ----- ----- ----- 0.019 RESID 7 (C): ----- -0.371 ----- ----- ----- 0.065 RESID 8 (N): ----- -0.176 ----- ----- ----- -0.235 RESID 9 (K): ----- -0.008 ----- ----- ----- 0.703 RESID 10 (C): ----- -0.831 ----- ----- ----- 0.848 RESID 11 (C): ----- -0.137 ----- ----- ----- -0.846 RESID 12 (L): ----- -0.541 ----- ----- ----- 0.099 RESID 13 (N): ----- 0.190 ----- ----- ----- -0.243 RESID 14 (N): ----- -0.316 ----- ----- ----- 0.693 RESID 15 (F): ----- -0.286 ----- ----- ----- -0.745 RESID 16 (R): ----- -0.371 ----- ----- ----- -0.601 RESID 17 (K): ----- -0.084 ----- ----- ----- -2.578 RESID 18 (R): ----- -0.174 ----- ----- ----- -0.082 RESID 19 (L): ----- 0.123 ----- ----- ----- 0.637 RESID 20 (K): ----- 0.384 ----- ----- ----- 0.043 RESID 21 (C): ----- -0.555 ----- ----- ----- 1.026 RESID 22 (F): ----- -0.782 ----- ----- ----- 0.163 RESID 23 (R): ----- -0.185 ----- ----- ----- 0.827 RESID 24 (C): ----- -0.256 ----- ----- ----- -0.026 RESID 25 (G): ----- ----- ----- ----- ----- -0.672 RESID 26 (A): ----- -0.381 ----- ----- ----- 1.275 RESID 27 (D): ----- -0.119 ----- ----- ----- -0.308 RESID 28 (K): ----- -1.355 ----- ----- ----- -0.967 RESID 29 (F): ----- -0.336 ----- ----- ----- 0.029 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 29 Average Difference: 0.251 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 28 Average Difference: 0.074 +/- 0.766 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.671 -0.119 RESID 2 (F): H 8.329 8.329 8.594 -0.265 RESID 3 (E): HA 4.283 4.283 4.458 -0.175 RESID 3 (E): H 8.018 8.018 7.952 0.066 RESID 4 (D): HA 4.427 4.427 4.528 -0.101 RESID 4 (D): H 8.096 8.096 7.977 0.119 RESID 5 (W): HA 4.867 4.867 4.921 -0.054 RESID 5 (W): H 8.330 8.330 8.136 0.194 RESID 6 (L): HA 4.386 4.386 4.726 -0.340 RESID 6 (L): H 8.630 8.630 8.565 0.065 RESID 7 (C): HA 4.486 4.486 4.853 -0.367 RESID 7 (C): H 8.463 8.463 8.500 -0.037 RESID 8 (N): HA 4.375 4.375 4.841 -0.466 RESID 8 (N): H 8.955 8.955 8.969 -0.014 RESID 9 (K): HA 4.245 4.245 4.449 -0.204 RESID 9 (K): H 9.070 9.070 8.177 0.893 RESID 10 (C): HA 4.070 4.070 4.884 -0.814 RESID 10 (C): H 8.806 8.806 8.284 0.522 RESID 11 (C): HA 3.975 3.975 4.228 -0.253 RESID 11 (C): H 7.609 7.609 7.968 -0.359 RESID 12 (L): HA 3.971 3.971 4.477 -0.506 RESID 12 (L): H 7.610 7.610 7.434 0.176 RESID 13 (N): HA 4.551 4.551 4.673 -0.122 RESID 13 (N): H 8.391 8.391 8.622 -0.231 RESID 14 (N): HA 4.226 4.226 4.639 -0.413 RESID 14 (N): H 9.049 9.049 8.419 0.630 RESID 15 (F): HA 4.319 4.319 4.324 -0.005 RESID 15 (F): H 7.629 7.629 8.406 -0.777 RESID 16 (R): HA 3.972 3.972 4.399 -0.427 RESID 16 (R): H 8.140 8.140 9.089 -0.949 RESID 17 (K): HA 4.007 4.007 4.192 -0.185 RESID 17 (K): H 6.021 6.021 8.432 -2.411 RESID 18 (R): HA 4.170 4.170 4.413 -0.243 RESID 18 (R): H 8.259 8.259 7.564 0.695 RESID 19 (L): HA 4.146 4.146 4.223 -0.077 RESID 19 (L): H 8.705 8.705 8.977 -0.272 RESID 20 (K): HA 4.959 4.959 4.581 0.378 RESID 20 (K): H 7.504 7.504 7.793 -0.289 RESID 21 (C): HA 3.943 3.943 4.493 -0.550 RESID 21 (C): H 9.624 9.624 8.506 1.118 RESID 22 (F): HA 3.959 3.959 4.792 -0.833 RESID 22 (F): H 9.084 9.084 9.391 -0.307 RESID 23 (R): HA 4.048 4.048 4.252 -0.204 RESID 23 (R): H 8.776 8.776 7.984 0.792 RESID 24 (C): HA 4.725 4.725 4.965 -0.240 RESID 24 (C): H 8.250 8.250 8.294 -0.044 RESID 25 (G): H 7.503 7.503 8.232 -0.729 RESID 26 (A): HA 4.088 4.088 4.530 -0.442 RESID 26 (A): H 8.696 8.696 7.359 1.337 RESID 27 (D): HA 4.398 4.398 4.561 -0.163 RESID 27 (D): H 8.463 8.463 8.600 -0.137 RESID 28 (K): HA 2.508 2.508 3.608 -1.100 RESID 28 (K): H 7.307 7.307 8.097 -0.790 RESID 29 (F): HA 4.298 4.298 4.526 -0.228 RESID 29 (F): H 7.718 7.718 7.768 -0.050 N HA C CA CB H RESID 3 (E): ----- -0.175 ----- ----- ----- 0.066 RESID 4 (D): ----- -0.101 ----- ----- ----- 0.119 RESID 5 (W): ----- -0.054 ----- ----- ----- 0.194 RESID 6 (L): ----- -0.340 ----- ----- ----- 0.065 RESID 7 (C): ----- -0.367 ----- ----- ----- -0.037 RESID 8 (N): ----- -0.466 ----- ----- ----- -0.014 RESID 9 (K): ----- -0.204 ----- ----- ----- 0.893 RESID 10 (C): ----- -0.814 ----- ----- ----- 0.522 RESID 11 (C): ----- -0.253 ----- ----- ----- -0.359 RESID 12 (L): ----- -0.506 ----- ----- ----- 0.176 RESID 13 (N): ----- -0.122 ----- ----- ----- -0.231 RESID 14 (N): ----- -0.413 ----- ----- ----- 0.630 RESID 15 (F): ----- -0.005 ----- ----- ----- -0.777 RESID 16 (R): ----- -0.427 ----- ----- ----- -0.949 RESID 17 (K): ----- -0.185 ----- ----- ----- -2.411 RESID 18 (R): ----- -0.243 ----- ----- ----- 0.695 RESID 19 (L): ----- -0.077 ----- ----- ----- -0.272 RESID 20 (K): ----- 0.378 ----- ----- ----- -0.289 RESID 21 (C): ----- -0.550 ----- ----- ----- 1.118 RESID 22 (F): ----- -0.833 ----- ----- ----- -0.307 RESID 23 (R): ----- -0.204 ----- ----- ----- 0.792 RESID 24 (C): ----- -0.240 ----- ----- ----- -0.044 RESID 25 (G): ----- ----- ----- ----- ----- -0.729 RESID 26 (A): ----- -0.442 ----- ----- ----- 1.337 RESID 27 (D): ----- -0.163 ----- ----- ----- -0.137 RESID 28 (K): ----- -1.100 ----- ----- ----- -0.790 RESID 29 (F): ----- -0.228 ----- ----- ----- -0.050 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 29 Average Difference: 0.275 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 28 Average Difference: 0.038 +/- 0.737 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.828 -0.276 RESID 2 (F): H 8.329 8.329 7.875 0.454 RESID 3 (E): HA 4.283 4.283 4.241 0.042 RESID 3 (E): H 8.018 8.018 7.833 0.185 RESID 4 (D): HA 4.427 4.427 4.617 -0.190 RESID 4 (D): H 8.096 8.096 7.979 0.117 RESID 5 (W): HA 4.867 4.867 4.921 -0.054 RESID 5 (W): H 8.330 8.330 8.205 0.125 RESID 6 (L): HA 4.386 4.386 4.526 -0.140 RESID 6 (L): H 8.630 8.630 8.513 0.117 RESID 7 (C): HA 4.486 4.486 4.838 -0.352 RESID 7 (C): H 8.463 8.463 8.422 0.041 RESID 8 (N): HA 4.375 4.375 4.784 -0.409 RESID 8 (N): H 8.955 8.955 9.058 -0.103 RESID 9 (K): HA 4.245 4.245 4.455 -0.210 RESID 9 (K): H 9.070 9.070 7.991 1.079 RESID 10 (C): HA 4.070 4.070 4.980 -0.910 RESID 10 (C): H 8.806 8.806 8.210 0.596 RESID 11 (C): HA 3.975 3.975 4.227 -0.252 RESID 11 (C): H 7.609 7.609 8.107 -0.498 RESID 12 (L): HA 3.971 3.971 4.402 -0.431 RESID 12 (L): H 7.610 7.610 7.438 0.172 RESID 13 (N): HA 4.551 4.551 4.697 -0.146 RESID 13 (N): H 8.391 8.391 8.631 -0.240 RESID 14 (N): HA 4.226 4.226 4.549 -0.323 RESID 14 (N): H 9.049 9.049 8.313 0.736 RESID 15 (F): HA 4.319 4.319 4.301 0.018 RESID 15 (F): H 7.629 7.629 8.258 -0.629 RESID 16 (R): HA 3.972 3.972 4.356 -0.384 RESID 16 (R): H 8.140 8.140 9.088 -0.948 RESID 17 (K): HA 4.007 4.007 4.144 -0.137 RESID 17 (K): H 6.021 6.021 8.375 -2.354 RESID 18 (R): HA 4.170 4.170 4.303 -0.133 RESID 18 (R): H 8.259 8.259 8.367 -0.108 RESID 19 (L): HA 4.146 4.146 4.118 0.028 RESID 19 (L): H 8.705 8.705 8.417 0.288 RESID 20 (K): HA 4.959 4.959 4.593 0.366 RESID 20 (K): H 7.504 7.504 7.728 -0.224 RESID 21 (C): HA 3.943 3.943 4.566 -0.623 RESID 21 (C): H 9.624 9.624 8.514 1.110 RESID 22 (F): HA 3.959 3.959 4.794 -0.835 RESID 22 (F): H 9.084 9.084 9.173 -0.089 RESID 23 (R): HA 4.048 4.048 4.245 -0.197 RESID 23 (R): H 8.776 8.776 7.981 0.795 RESID 24 (C): HA 4.725 4.725 4.981 -0.256 RESID 24 (C): H 8.250 8.250 8.333 -0.083 RESID 25 (G): H 7.503 7.503 8.279 -0.776 RESID 26 (A): HA 4.088 4.088 4.304 -0.216 RESID 26 (A): H 8.696 8.696 7.439 1.257 RESID 27 (D): HA 4.398 4.398 4.717 -0.319 RESID 27 (D): H 8.463 8.463 8.546 -0.083 RESID 28 (K): HA 2.508 2.508 3.893 -1.385 RESID 28 (K): H 7.307 7.307 8.026 -0.719 RESID 29 (F): HA 4.298 4.298 4.558 -0.260 RESID 29 (F): H 7.718 7.718 8.173 -0.455 N HA C CA CB H RESID 3 (E): ----- 0.042 ----- ----- ----- 0.185 RESID 4 (D): ----- -0.190 ----- ----- ----- 0.117 RESID 5 (W): ----- -0.054 ----- ----- ----- 0.125 RESID 6 (L): ----- -0.140 ----- ----- ----- 0.117 RESID 7 (C): ----- -0.352 ----- ----- ----- 0.041 RESID 8 (N): ----- -0.409 ----- ----- ----- -0.103 RESID 9 (K): ----- -0.210 ----- ----- ----- 1.079 RESID 10 (C): ----- -0.910 ----- ----- ----- 0.596 RESID 11 (C): ----- -0.252 ----- ----- ----- -0.498 RESID 12 (L): ----- -0.431 ----- ----- ----- 0.172 RESID 13 (N): ----- -0.146 ----- ----- ----- -0.240 RESID 14 (N): ----- -0.323 ----- ----- ----- 0.736 RESID 15 (F): ----- 0.018 ----- ----- ----- -0.629 RESID 16 (R): ----- -0.384 ----- ----- ----- -0.948 RESID 17 (K): ----- -0.137 ----- ----- ----- -2.354 RESID 18 (R): ----- -0.133 ----- ----- ----- -0.108 RESID 19 (L): ----- 0.028 ----- ----- ----- 0.288 RESID 20 (K): ----- 0.366 ----- ----- ----- -0.224 RESID 21 (C): ----- -0.623 ----- ----- ----- 1.110 RESID 22 (F): ----- -0.835 ----- ----- ----- -0.089 RESID 23 (R): ----- -0.197 ----- ----- ----- 0.795 RESID 24 (C): ----- -0.256 ----- ----- ----- -0.083 RESID 25 (G): ----- ----- ----- ----- ----- -0.776 RESID 26 (A): ----- -0.216 ----- ----- ----- 1.257 RESID 27 (D): ----- -0.319 ----- ----- ----- -0.083 RESID 28 (K): ----- -1.385 ----- ----- ----- -0.719 RESID 29 (F): ----- -0.260 ----- ----- ----- -0.455 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 29 Average Difference: 0.268 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 28 Average Difference: 0.008 +/- 0.732 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.595 -0.043 RESID 2 (F): H 8.329 8.329 8.668 -0.339 RESID 3 (E): HA 4.283 4.283 4.374 -0.091 RESID 3 (E): H 8.018 8.018 8.209 -0.191 RESID 4 (D): HA 4.427 4.427 4.509 -0.082 RESID 4 (D): H 8.096 8.096 7.783 0.313 RESID 5 (W): HA 4.867 4.867 5.034 -0.167 RESID 5 (W): H 8.330 8.330 8.110 0.220 RESID 6 (L): HA 4.386 4.386 4.782 -0.396 RESID 6 (L): H 8.630 8.630 8.582 0.048 RESID 7 (C): HA 4.486 4.486 4.903 -0.417 RESID 7 (C): H 8.463 8.463 8.914 -0.451 RESID 8 (N): HA 4.375 4.375 4.601 -0.226 RESID 8 (N): H 8.955 8.955 9.108 -0.153 RESID 9 (K): HA 4.245 4.245 4.312 -0.067 RESID 9 (K): H 9.070 9.070 8.179 0.891 RESID 10 (C): HA 4.070 4.070 4.772 -0.702 RESID 10 (C): H 8.806 8.806 7.913 0.893 RESID 11 (C): HA 3.975 3.975 4.128 -0.153 RESID 11 (C): H 7.609 7.609 8.177 -0.568 RESID 12 (L): HA 3.971 3.971 4.576 -0.605 RESID 12 (L): H 7.610 7.610 7.628 -0.018 RESID 13 (N): HA 4.551 4.551 4.451 0.100 RESID 13 (N): H 8.391 8.391 8.735 -0.344 RESID 14 (N): HA 4.226 4.226 4.834 -0.608 RESID 14 (N): H 9.049 9.049 8.522 0.527 RESID 15 (F): HA 4.319 4.319 4.709 -0.390 RESID 15 (F): H 7.629 7.629 8.676 -1.047 RESID 16 (R): HA 3.972 3.972 4.366 -0.394 RESID 16 (R): H 8.140 8.140 8.703 -0.563 RESID 17 (K): HA 4.007 4.007 4.171 -0.164 RESID 17 (K): H 6.021 6.021 8.393 -2.372 RESID 18 (R): HA 4.170 4.170 4.395 -0.225 RESID 18 (R): H 8.259 8.259 8.201 0.058 RESID 19 (L): HA 4.146 4.146 4.282 -0.136 RESID 19 (L): H 8.705 8.705 8.815 -0.110 RESID 20 (K): HA 4.959 4.959 4.655 0.304 RESID 20 (K): H 7.504 7.504 7.715 -0.211 RESID 21 (C): HA 3.943 3.943 4.436 -0.493 RESID 21 (C): H 9.624 9.624 8.658 0.966 RESID 22 (F): HA 3.959 3.959 4.708 -0.749 RESID 22 (F): H 9.084 9.084 8.809 0.275 RESID 23 (R): HA 4.048 4.048 4.246 -0.198 RESID 23 (R): H 8.776 8.776 7.923 0.853 RESID 24 (C): HA 4.725 4.725 4.985 -0.260 RESID 24 (C): H 8.250 8.250 8.270 -0.020 RESID 25 (G): H 7.503 7.503 8.208 -0.705 RESID 26 (A): HA 4.088 4.088 4.604 -0.516 RESID 26 (A): H 8.696 8.696 7.333 1.363 RESID 27 (D): HA 4.398 4.398 4.654 -0.256 RESID 27 (D): H 8.463 8.463 8.642 -0.179 RESID 28 (K): HA 2.508 2.508 3.932 -1.424 RESID 28 (K): H 7.307 7.307 8.500 -1.193 RESID 29 (F): HA 4.298 4.298 4.595 -0.297 RESID 29 (F): H 7.718 7.718 7.851 -0.133 N HA C CA CB H RESID 3 (E): ----- -0.091 ----- ----- ----- -0.191 RESID 4 (D): ----- -0.082 ----- ----- ----- 0.313 RESID 5 (W): ----- -0.167 ----- ----- ----- 0.220 RESID 6 (L): ----- -0.396 ----- ----- ----- 0.048 RESID 7 (C): ----- -0.417 ----- ----- ----- -0.451 RESID 8 (N): ----- -0.226 ----- ----- ----- -0.153 RESID 9 (K): ----- -0.067 ----- ----- ----- 0.891 RESID 10 (C): ----- -0.702 ----- ----- ----- 0.893 RESID 11 (C): ----- -0.153 ----- ----- ----- -0.568 RESID 12 (L): ----- -0.605 ----- ----- ----- -0.018 RESID 13 (N): ----- 0.100 ----- ----- ----- -0.344 RESID 14 (N): ----- -0.608 ----- ----- ----- 0.527 RESID 15 (F): ----- -0.390 ----- ----- ----- -1.047 RESID 16 (R): ----- -0.394 ----- ----- ----- -0.563 RESID 17 (K): ----- -0.164 ----- ----- ----- -2.372 RESID 18 (R): ----- -0.225 ----- ----- ----- 0.058 RESID 19 (L): ----- -0.136 ----- ----- ----- -0.110 RESID 20 (K): ----- 0.304 ----- ----- ----- -0.211 RESID 21 (C): ----- -0.493 ----- ----- ----- 0.966 RESID 22 (F): ----- -0.749 ----- ----- ----- 0.275 RESID 23 (R): ----- -0.198 ----- ----- ----- 0.853 RESID 24 (C): ----- -0.260 ----- ----- ----- -0.020 RESID 25 (G): ----- ----- ----- ----- ----- -0.705 RESID 26 (A): ----- -0.516 ----- ----- ----- 1.363 RESID 27 (D): ----- -0.256 ----- ----- ----- -0.179 RESID 28 (K): ----- -1.424 ----- ----- ----- -1.193 RESID 29 (F): ----- -0.297 ----- ----- ----- -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 29 Average Difference: 0.287 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 28 Average Difference: 0.078 +/- 0.754 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.479 0.073 RESID 2 (F): H 8.329 8.329 8.420 -0.091 RESID 3 (E): HA 4.283 4.283 3.996 0.287 RESID 3 (E): H 8.018 8.018 8.106 -0.088 RESID 4 (D): HA 4.427 4.427 4.588 -0.161 RESID 4 (D): H 8.096 8.096 7.965 0.131 RESID 5 (W): HA 4.867 4.867 4.985 -0.118 RESID 5 (W): H 8.330 8.330 8.376 -0.046 RESID 6 (L): HA 4.386 4.386 4.548 -0.162 RESID 6 (L): H 8.630 8.630 8.568 0.062 RESID 7 (C): HA 4.486 4.486 4.874 -0.388 RESID 7 (C): H 8.463 8.463 8.604 -0.141 RESID 8 (N): HA 4.375 4.375 4.839 -0.464 RESID 8 (N): H 8.955 8.955 8.941 0.014 RESID 9 (K): HA 4.245 4.245 4.500 -0.255 RESID 9 (K): H 9.070 9.070 7.958 1.112 RESID 10 (C): HA 4.070 4.070 4.789 -0.719 RESID 10 (C): H 8.806 8.806 8.149 0.657 RESID 11 (C): HA 3.975 3.975 4.206 -0.231 RESID 11 (C): H 7.609 7.609 8.113 -0.504 RESID 12 (L): HA 3.971 3.971 4.647 -0.676 RESID 12 (L): H 7.610 7.610 7.567 0.043 RESID 13 (N): HA 4.551 4.551 4.722 -0.171 RESID 13 (N): H 8.391 8.391 8.696 -0.305 RESID 14 (N): HA 4.226 4.226 4.799 -0.573 RESID 14 (N): H 9.049 9.049 8.305 0.744 RESID 15 (F): HA 4.319 4.319 4.430 -0.111 RESID 15 (F): H 7.629 7.629 8.685 -1.056 RESID 16 (R): HA 3.972 3.972 4.473 -0.501 RESID 16 (R): H 8.140 8.140 8.805 -0.665 RESID 17 (K): HA 4.007 4.007 4.155 -0.148 RESID 17 (K): H 6.021 6.021 8.545 -2.524 RESID 18 (R): HA 4.170 4.170 4.325 -0.155 RESID 18 (R): H 8.259 8.259 8.344 -0.085 RESID 19 (L): HA 4.146 4.146 4.090 0.056 RESID 19 (L): H 8.705 8.705 8.382 0.323 RESID 20 (K): HA 4.959 4.959 4.536 0.423 RESID 20 (K): H 7.504 7.504 7.458 0.046 RESID 21 (C): HA 3.943 3.943 4.263 -0.320 RESID 21 (C): H 9.624 9.624 8.420 1.204 RESID 22 (F): HA 3.959 3.959 4.793 -0.834 RESID 22 (F): H 9.084 9.084 8.971 0.113 RESID 23 (R): HA 4.048 4.048 4.246 -0.198 RESID 23 (R): H 8.776 8.776 8.242 0.534 RESID 24 (C): HA 4.725 4.725 5.004 -0.279 RESID 24 (C): H 8.250 8.250 8.248 0.002 RESID 25 (G): H 7.503 7.503 8.085 -0.582 RESID 26 (A): HA 4.088 4.088 4.294 -0.206 RESID 26 (A): H 8.696 8.696 7.458 1.238 RESID 27 (D): HA 4.398 4.398 4.454 -0.056 RESID 27 (D): H 8.463 8.463 8.325 0.138 RESID 28 (K): HA 2.508 2.508 3.677 -1.169 RESID 28 (K): H 7.307 7.307 8.160 -0.853 RESID 29 (F): HA 4.298 4.298 4.643 -0.345 RESID 29 (F): H 7.718 7.718 8.020 -0.302 N HA C CA CB H RESID 3 (E): ----- 0.287 ----- ----- ----- -0.088 RESID 4 (D): ----- -0.161 ----- ----- ----- 0.131 RESID 5 (W): ----- -0.118 ----- ----- ----- -0.046 RESID 6 (L): ----- -0.162 ----- ----- ----- 0.062 RESID 7 (C): ----- -0.388 ----- ----- ----- -0.141 RESID 8 (N): ----- -0.464 ----- ----- ----- 0.014 RESID 9 (K): ----- -0.255 ----- ----- ----- 1.112 RESID 10 (C): ----- -0.719 ----- ----- ----- 0.657 RESID 11 (C): ----- -0.231 ----- ----- ----- -0.504 RESID 12 (L): ----- -0.676 ----- ----- ----- 0.043 RESID 13 (N): ----- -0.171 ----- ----- ----- -0.305 RESID 14 (N): ----- -0.573 ----- ----- ----- 0.744 RESID 15 (F): ----- -0.111 ----- ----- ----- -1.056 RESID 16 (R): ----- -0.501 ----- ----- ----- -0.665 RESID 17 (K): ----- -0.148 ----- ----- ----- -2.524 RESID 18 (R): ----- -0.155 ----- ----- ----- -0.085 RESID 19 (L): ----- 0.056 ----- ----- ----- 0.323 RESID 20 (K): ----- 0.423 ----- ----- ----- 0.046 RESID 21 (C): ----- -0.320 ----- ----- ----- 1.204 RESID 22 (F): ----- -0.834 ----- ----- ----- 0.113 RESID 23 (R): ----- -0.198 ----- ----- ----- 0.534 RESID 24 (C): ----- -0.279 ----- ----- ----- 0.002 RESID 25 (G): ----- ----- ----- ----- ----- -0.582 RESID 26 (A): ----- -0.206 ----- ----- ----- 1.238 RESID 27 (D): ----- -0.056 ----- ----- ----- 0.138 RESID 28 (K): ----- -1.169 ----- ----- ----- -0.853 RESID 29 (F): ----- -0.345 ----- ----- ----- -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 29 Average Difference: 0.243 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 28 Average Difference: 0.031 +/- 0.748 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.658 -0.106 RESID 2 (F): H 8.329 8.329 8.946 -0.617 RESID 3 (E): HA 4.283 4.283 4.439 -0.156 RESID 3 (E): H 8.018 8.018 8.124 -0.106 RESID 4 (D): HA 4.427 4.427 4.475 -0.048 RESID 4 (D): H 8.096 8.096 7.970 0.126 RESID 5 (W): HA 4.867 4.867 4.977 -0.110 RESID 5 (W): H 8.330 8.330 8.282 0.048 RESID 6 (L): HA 4.386 4.386 4.737 -0.351 RESID 6 (L): H 8.630 8.630 8.546 0.084 RESID 7 (C): HA 4.486 4.486 4.801 -0.315 RESID 7 (C): H 8.463 8.463 8.340 0.123 RESID 8 (N): HA 4.375 4.375 4.833 -0.458 RESID 8 (N): H 8.955 8.955 8.901 0.054 RESID 9 (K): HA 4.245 4.245 4.442 -0.197 RESID 9 (K): H 9.070 9.070 8.116 0.954 RESID 10 (C): HA 4.070 4.070 4.871 -0.801 RESID 10 (C): H 8.806 8.806 8.546 0.260 RESID 11 (C): HA 3.975 3.975 4.262 -0.287 RESID 11 (C): H 7.609 7.609 8.181 -0.572 RESID 12 (L): HA 3.971 3.971 4.497 -0.526 RESID 12 (L): H 7.610 7.610 7.753 -0.143 RESID 13 (N): HA 4.551 4.551 4.887 -0.336 RESID 13 (N): H 8.391 8.391 8.692 -0.301 RESID 14 (N): HA 4.226 4.226 4.637 -0.411 RESID 14 (N): H 9.049 9.049 8.215 0.834 RESID 15 (F): HA 4.319 4.319 4.463 -0.144 RESID 15 (F): H 7.629 7.629 8.250 -0.621 RESID 16 (R): HA 3.972 3.972 4.335 -0.363 RESID 16 (R): H 8.140 8.140 8.755 -0.615 RESID 17 (K): HA 4.007 4.007 4.055 -0.048 RESID 17 (K): H 6.021 6.021 8.214 -2.193 RESID 18 (R): HA 4.170 4.170 4.240 -0.070 RESID 18 (R): H 8.259 8.259 8.171 0.088 RESID 19 (L): HA 4.146 4.146 4.354 -0.208 RESID 19 (L): H 8.705 8.705 8.601 0.104 RESID 20 (K): HA 4.959 4.959 4.619 0.340 RESID 20 (K): H 7.504 7.504 7.764 -0.260 RESID 21 (C): HA 3.943 3.943 4.393 -0.450 RESID 21 (C): H 9.624 9.624 8.492 1.132 RESID 22 (F): HA 3.959 3.959 4.617 -0.658 RESID 22 (F): H 9.084 9.084 8.688 0.396 RESID 23 (R): HA 4.048 4.048 4.267 -0.219 RESID 23 (R): H 8.776 8.776 7.667 1.109 RESID 24 (C): HA 4.725 4.725 4.998 -0.273 RESID 24 (C): H 8.250 8.250 8.410 -0.160 RESID 25 (G): H 7.503 7.503 8.160 -0.657 RESID 26 (A): HA 4.088 4.088 4.576 -0.488 RESID 26 (A): H 8.696 8.696 7.397 1.299 RESID 27 (D): HA 4.398 4.398 4.645 -0.247 RESID 27 (D): H 8.463 8.463 8.712 -0.249 RESID 28 (K): HA 2.508 2.508 3.876 -1.368 RESID 28 (K): H 7.307 7.307 8.381 -1.074 RESID 29 (F): HA 4.298 4.298 4.707 -0.409 RESID 29 (F): H 7.718 7.718 7.929 -0.211 N HA C CA CB H RESID 3 (E): ----- -0.156 ----- ----- ----- -0.106 RESID 4 (D): ----- -0.048 ----- ----- ----- 0.126 RESID 5 (W): ----- -0.110 ----- ----- ----- 0.048 RESID 6 (L): ----- -0.351 ----- ----- ----- 0.084 RESID 7 (C): ----- -0.315 ----- ----- ----- 0.123 RESID 8 (N): ----- -0.458 ----- ----- ----- 0.054 RESID 9 (K): ----- -0.197 ----- ----- ----- 0.954 RESID 10 (C): ----- -0.801 ----- ----- ----- 0.260 RESID 11 (C): ----- -0.287 ----- ----- ----- -0.572 RESID 12 (L): ----- -0.526 ----- ----- ----- -0.143 RESID 13 (N): ----- -0.336 ----- ----- ----- -0.301 RESID 14 (N): ----- -0.411 ----- ----- ----- 0.834 RESID 15 (F): ----- -0.144 ----- ----- ----- -0.621 RESID 16 (R): ----- -0.363 ----- ----- ----- -0.615 RESID 17 (K): ----- -0.048 ----- ----- ----- -2.193 RESID 18 (R): ----- -0.070 ----- ----- ----- 0.088 RESID 19 (L): ----- -0.208 ----- ----- ----- 0.104 RESID 20 (K): ----- 0.340 ----- ----- ----- -0.260 RESID 21 (C): ----- -0.450 ----- ----- ----- 1.132 RESID 22 (F): ----- -0.658 ----- ----- ----- 0.396 RESID 23 (R): ----- -0.219 ----- ----- ----- 1.109 RESID 24 (C): ----- -0.273 ----- ----- ----- -0.160 RESID 25 (G): ----- ----- ----- ----- ----- -0.657 RESID 26 (A): ----- -0.488 ----- ----- ----- 1.299 RESID 27 (D): ----- -0.247 ----- ----- ----- -0.249 RESID 28 (K): ----- -1.368 ----- ----- ----- -1.074 RESID 29 (F): ----- -0.409 ----- ----- ----- -0.211 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 29 Average Difference: 0.289 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 28 Average Difference: 0.042 +/- 0.726 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.565 -0.013 RESID 2 (F): H 8.329 8.329 8.665 -0.336 RESID 3 (E): HA 4.283 4.283 4.305 -0.022 RESID 3 (E): H 8.018 8.018 7.952 0.066 RESID 4 (D): HA 4.427 4.427 4.359 0.068 RESID 4 (D): H 8.096 8.096 7.895 0.201 RESID 5 (W): HA 4.867 4.867 5.038 -0.171 RESID 5 (W): H 8.330 8.330 8.206 0.124 RESID 6 (L): HA 4.386 4.386 4.836 -0.450 RESID 6 (L): H 8.630 8.630 8.443 0.187 RESID 7 (C): HA 4.486 4.486 4.851 -0.365 RESID 7 (C): H 8.463 8.463 8.401 0.062 RESID 8 (N): HA 4.375 4.375 4.828 -0.453 RESID 8 (N): H 8.955 8.955 8.961 -0.006 RESID 9 (K): HA 4.245 4.245 4.455 -0.210 RESID 9 (K): H 9.070 9.070 8.102 0.968 RESID 10 (C): HA 4.070 4.070 4.927 -0.857 RESID 10 (C): H 8.806 8.806 8.700 0.106 RESID 11 (C): HA 3.975 3.975 4.278 -0.303 RESID 11 (C): H 7.609 7.609 8.174 -0.565 RESID 12 (L): HA 3.971 3.971 4.512 -0.541 RESID 12 (L): H 7.610 7.610 7.523 0.087 RESID 13 (N): HA 4.551 4.551 4.747 -0.196 RESID 13 (N): H 8.391 8.391 8.683 -0.292 RESID 14 (N): HA 4.226 4.226 4.695 -0.469 RESID 14 (N): H 9.049 9.049 8.140 0.909 RESID 15 (F): HA 4.319 4.319 4.365 -0.046 RESID 15 (F): H 7.629 7.629 8.680 -1.051 RESID 16 (R): HA 3.972 3.972 4.323 -0.351 RESID 16 (R): H 8.140 8.140 8.846 -0.706 RESID 17 (K): HA 4.007 4.007 4.294 -0.287 RESID 17 (K): H 6.021 6.021 8.536 -2.515 RESID 18 (R): HA 4.170 4.170 4.315 -0.145 RESID 18 (R): H 8.259 8.259 8.391 -0.132 RESID 19 (L): HA 4.146 4.146 4.264 -0.118 RESID 19 (L): H 8.705 8.705 8.202 0.503 RESID 20 (K): HA 4.959 4.959 4.670 0.289 RESID 20 (K): H 7.504 7.504 7.579 -0.075 RESID 21 (C): HA 3.943 3.943 4.543 -0.600 RESID 21 (C): H 9.624 9.624 8.538 1.086 RESID 22 (F): HA 3.959 3.959 4.702 -0.743 RESID 22 (F): H 9.084 9.084 9.306 -0.222 RESID 23 (R): HA 4.048 4.048 4.457 -0.409 RESID 23 (R): H 8.776 8.776 8.043 0.733 RESID 24 (C): HA 4.725 4.725 5.032 -0.307 RESID 24 (C): H 8.250 8.250 8.242 0.008 RESID 25 (G): H 7.503 7.503 8.409 -0.906 RESID 26 (A): HA 4.088 4.088 4.377 -0.289 RESID 26 (A): H 8.696 8.696 7.387 1.309 RESID 27 (D): HA 4.398 4.398 4.601 -0.203 RESID 27 (D): H 8.463 8.463 8.747 -0.284 RESID 28 (K): HA 2.508 2.508 3.806 -1.298 RESID 28 (K): H 7.307 7.307 8.112 -0.805 RESID 29 (F): HA 4.298 4.298 4.682 -0.384 RESID 29 (F): H 7.718 7.718 8.231 -0.513 N HA C CA CB H RESID 3 (E): ----- -0.022 ----- ----- ----- 0.066 RESID 4 (D): ----- 0.068 ----- ----- ----- 0.201 RESID 5 (W): ----- -0.171 ----- ----- ----- 0.124 RESID 6 (L): ----- -0.450 ----- ----- ----- 0.187 RESID 7 (C): ----- -0.365 ----- ----- ----- 0.062 RESID 8 (N): ----- -0.453 ----- ----- ----- -0.006 RESID 9 (K): ----- -0.210 ----- ----- ----- 0.968 RESID 10 (C): ----- -0.857 ----- ----- ----- 0.106 RESID 11 (C): ----- -0.303 ----- ----- ----- -0.565 RESID 12 (L): ----- -0.541 ----- ----- ----- 0.087 RESID 13 (N): ----- -0.196 ----- ----- ----- -0.292 RESID 14 (N): ----- -0.469 ----- ----- ----- 0.909 RESID 15 (F): ----- -0.046 ----- ----- ----- -1.051 RESID 16 (R): ----- -0.351 ----- ----- ----- -0.706 RESID 17 (K): ----- -0.287 ----- ----- ----- -2.515 RESID 18 (R): ----- -0.145 ----- ----- ----- -0.132 RESID 19 (L): ----- -0.118 ----- ----- ----- 0.503 RESID 20 (K): ----- 0.289 ----- ----- ----- -0.075 RESID 21 (C): ----- -0.600 ----- ----- ----- 1.086 RESID 22 (F): ----- -0.743 ----- ----- ----- -0.222 RESID 23 (R): ----- -0.409 ----- ----- ----- 0.733 RESID 24 (C): ----- -0.307 ----- ----- ----- 0.008 RESID 25 (G): ----- ----- ----- ----- ----- -0.906 RESID 26 (A): ----- -0.289 ----- ----- ----- 1.309 RESID 27 (D): ----- -0.203 ----- ----- ----- -0.284 RESID 28 (K): ----- -1.298 ----- ----- ----- -0.805 RESID 29 (F): ----- -0.384 ----- ----- ----- -0.513 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 29 Average Difference: 0.295 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 28 Average Difference: 0.074 +/- 0.764 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.668 -0.116 RESID 2 (F): H 8.329 8.329 8.684 -0.355 RESID 3 (E): HA 4.283 4.283 4.037 0.246 RESID 3 (E): H 8.018 8.018 7.983 0.035 RESID 4 (D): HA 4.427 4.427 4.714 -0.287 RESID 4 (D): H 8.096 8.096 8.492 -0.396 RESID 5 (W): HA 4.867 4.867 4.925 -0.058 RESID 5 (W): H 8.330 8.330 8.296 0.034 RESID 6 (L): HA 4.386 4.386 4.399 -0.013 RESID 6 (L): H 8.630 8.630 8.524 0.106 RESID 7 (C): HA 4.486 4.486 4.845 -0.359 RESID 7 (C): H 8.463 8.463 8.641 -0.178 RESID 8 (N): HA 4.375 4.375 4.726 -0.351 RESID 8 (N): H 8.955 8.955 8.958 -0.003 RESID 9 (K): HA 4.245 4.245 4.346 -0.101 RESID 9 (K): H 9.070 9.070 8.089 0.981 RESID 10 (C): HA 4.070 4.070 4.846 -0.776 RESID 10 (C): H 8.806 8.806 8.017 0.789 RESID 11 (C): HA 3.975 3.975 4.155 -0.180 RESID 11 (C): H 7.609 7.609 8.126 -0.517 RESID 12 (L): HA 3.971 3.971 4.629 -0.658 RESID 12 (L): H 7.610 7.610 7.687 -0.077 RESID 13 (N): HA 4.551 4.551 4.918 -0.367 RESID 13 (N): H 8.391 8.391 8.447 -0.056 RESID 14 (N): HA 4.226 4.226 4.726 -0.500 RESID 14 (N): H 9.049 9.049 8.193 0.856 RESID 15 (F): HA 4.319 4.319 4.555 -0.236 RESID 15 (F): H 7.629 7.629 8.534 -0.905 RESID 16 (R): HA 3.972 3.972 4.385 -0.413 RESID 16 (R): H 8.140 8.140 8.953 -0.813 RESID 17 (K): HA 4.007 4.007 4.113 -0.106 RESID 17 (K): H 6.021 6.021 8.518 -2.497 RESID 18 (R): HA 4.170 4.170 4.389 -0.219 RESID 18 (R): H 8.259 8.259 7.614 0.645 RESID 19 (L): HA 4.146 4.146 4.019 0.127 RESID 19 (L): H 8.705 8.705 8.578 0.127 RESID 20 (K): HA 4.959 4.959 4.677 0.282 RESID 20 (K): H 7.504 7.504 7.583 -0.079 RESID 21 (C): HA 3.943 3.943 4.676 -0.733 RESID 21 (C): H 9.624 9.624 8.855 0.769 RESID 22 (F): HA 3.959 3.959 4.708 -0.749 RESID 22 (F): H 9.084 9.084 8.823 0.261 RESID 23 (R): HA 4.048 4.048 4.229 -0.181 RESID 23 (R): H 8.776 8.776 7.863 0.913 RESID 24 (C): HA 4.725 4.725 4.783 -0.058 RESID 24 (C): H 8.250 8.250 8.360 -0.110 RESID 25 (G): H 7.503 7.503 8.047 -0.544 RESID 26 (A): HA 4.088 4.088 4.487 -0.399 RESID 26 (A): H 8.696 8.696 7.299 1.397 RESID 27 (D): HA 4.398 4.398 4.586 -0.188 RESID 27 (D): H 8.463 8.463 8.557 -0.094 RESID 28 (K): HA 2.508 2.508 3.947 -1.439 RESID 28 (K): H 7.307 7.307 8.094 -0.787 RESID 29 (F): HA 4.298 4.298 4.603 -0.305 RESID 29 (F): H 7.718 7.718 7.980 -0.262 N HA C CA CB H RESID 3 (E): ----- 0.246 ----- ----- ----- 0.035 RESID 4 (D): ----- -0.287 ----- ----- ----- -0.396 RESID 5 (W): ----- -0.058 ----- ----- ----- 0.034 RESID 6 (L): ----- -0.013 ----- ----- ----- 0.106 RESID 7 (C): ----- -0.359 ----- ----- ----- -0.178 RESID 8 (N): ----- -0.351 ----- ----- ----- -0.003 RESID 9 (K): ----- -0.101 ----- ----- ----- 0.981 RESID 10 (C): ----- -0.776 ----- ----- ----- 0.789 RESID 11 (C): ----- -0.180 ----- ----- ----- -0.517 RESID 12 (L): ----- -0.658 ----- ----- ----- -0.077 RESID 13 (N): ----- -0.367 ----- ----- ----- -0.056 RESID 14 (N): ----- -0.500 ----- ----- ----- 0.856 RESID 15 (F): ----- -0.236 ----- ----- ----- -0.905 RESID 16 (R): ----- -0.413 ----- ----- ----- -0.813 RESID 17 (K): ----- -0.106 ----- ----- ----- -2.497 RESID 18 (R): ----- -0.219 ----- ----- ----- 0.645 RESID 19 (L): ----- 0.127 ----- ----- ----- 0.127 RESID 20 (K): ----- 0.282 ----- ----- ----- -0.079 RESID 21 (C): ----- -0.733 ----- ----- ----- 0.769 RESID 22 (F): ----- -0.749 ----- ----- ----- 0.261 RESID 23 (R): ----- -0.181 ----- ----- ----- 0.913 RESID 24 (C): ----- -0.058 ----- ----- ----- -0.110 RESID 25 (G): ----- ----- ----- ----- ----- -0.544 RESID 26 (A): ----- -0.399 ----- ----- ----- 1.397 RESID 27 (D): ----- -0.188 ----- ----- ----- -0.094 RESID 28 (K): ----- -1.439 ----- ----- ----- -0.787 RESID 29 (F): ----- -0.305 ----- ----- ----- -0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 29 Average Difference: 0.274 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 28 Average Difference: 0.027 +/- 0.758 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.990 -0.438 RESID 2 (F): H 8.329 8.329 7.561 0.768 RESID 3 (E): HA 4.283 4.283 4.202 0.081 RESID 3 (E): H 8.018 8.018 8.284 -0.266 RESID 4 (D): HA 4.427 4.427 4.693 -0.266 RESID 4 (D): H 8.096 8.096 8.284 -0.188 RESID 5 (W): HA 4.867 4.867 4.975 -0.108 RESID 5 (W): H 8.330 8.330 8.446 -0.116 RESID 6 (L): HA 4.386 4.386 4.726 -0.340 RESID 6 (L): H 8.630 8.630 8.533 0.097 RESID 7 (C): HA 4.486 4.486 4.623 -0.137 RESID 7 (C): H 8.463 8.463 8.315 0.148 RESID 8 (N): HA 4.375 4.375 4.647 -0.272 RESID 8 (N): H 8.955 8.955 9.049 -0.094 RESID 9 (K): HA 4.245 4.245 4.334 -0.089 RESID 9 (K): H 9.070 9.070 8.102 0.968 RESID 10 (C): HA 4.070 4.070 4.816 -0.746 RESID 10 (C): H 8.806 8.806 8.063 0.743 RESID 11 (C): HA 3.975 3.975 4.144 -0.169 RESID 11 (C): H 7.609 7.609 8.166 -0.557 RESID 12 (L): HA 3.971 3.971 4.607 -0.636 RESID 12 (L): H 7.610 7.610 7.799 -0.189 RESID 13 (N): HA 4.551 4.551 4.707 -0.156 RESID 13 (N): H 8.391 8.391 8.507 -0.116 RESID 14 (N): HA 4.226 4.226 4.623 -0.397 RESID 14 (N): H 9.049 9.049 8.250 0.799 RESID 15 (F): HA 4.319 4.319 4.532 -0.213 RESID 15 (F): H 7.629 7.629 8.434 -0.805 RESID 16 (R): HA 3.972 3.972 4.369 -0.397 RESID 16 (R): H 8.140 8.140 8.975 -0.835 RESID 17 (K): HA 4.007 4.007 4.105 -0.098 RESID 17 (K): H 6.021 6.021 8.277 -2.256 RESID 18 (R): HA 4.170 4.170 4.426 -0.256 RESID 18 (R): H 8.259 8.259 7.589 0.670 RESID 19 (L): HA 4.146 4.146 4.086 0.060 RESID 19 (L): H 8.705 8.705 8.943 -0.238 RESID 20 (K): HA 4.959 4.959 4.678 0.281 RESID 20 (K): H 7.504 7.504 7.581 -0.077 RESID 21 (C): HA 3.943 3.943 4.687 -0.744 RESID 21 (C): H 9.624 9.624 8.810 0.814 RESID 22 (F): HA 3.959 3.959 4.703 -0.744 RESID 22 (F): H 9.084 9.084 8.652 0.432 RESID 23 (R): HA 4.048 4.048 4.250 -0.202 RESID 23 (R): H 8.776 8.776 7.902 0.874 RESID 24 (C): HA 4.725 4.725 4.866 -0.141 RESID 24 (C): H 8.250 8.250 8.355 -0.105 RESID 25 (G): H 7.503 7.503 7.928 -0.425 RESID 26 (A): HA 4.088 4.088 4.162 -0.074 RESID 26 (A): H 8.696 8.696 7.553 1.143 RESID 27 (D): HA 4.398 4.398 4.734 -0.336 RESID 27 (D): H 8.463 8.463 8.020 0.443 RESID 28 (K): HA 2.508 2.508 3.931 -1.423 RESID 28 (K): H 7.307 7.307 8.162 -0.855 RESID 29 (F): HA 4.298 4.298 4.541 -0.243 RESID 29 (F): H 7.718 7.718 7.994 -0.276 N HA C CA CB H RESID 3 (E): ----- 0.081 ----- ----- ----- -0.266 RESID 4 (D): ----- -0.266 ----- ----- ----- -0.188 RESID 5 (W): ----- -0.108 ----- ----- ----- -0.116 RESID 6 (L): ----- -0.340 ----- ----- ----- 0.097 RESID 7 (C): ----- -0.137 ----- ----- ----- 0.148 RESID 8 (N): ----- -0.272 ----- ----- ----- -0.094 RESID 9 (K): ----- -0.089 ----- ----- ----- 0.968 RESID 10 (C): ----- -0.746 ----- ----- ----- 0.743 RESID 11 (C): ----- -0.169 ----- ----- ----- -0.557 RESID 12 (L): ----- -0.636 ----- ----- ----- -0.189 RESID 13 (N): ----- -0.156 ----- ----- ----- -0.116 RESID 14 (N): ----- -0.397 ----- ----- ----- 0.799 RESID 15 (F): ----- -0.213 ----- ----- ----- -0.805 RESID 16 (R): ----- -0.397 ----- ----- ----- -0.835 RESID 17 (K): ----- -0.098 ----- ----- ----- -2.256 RESID 18 (R): ----- -0.256 ----- ----- ----- 0.670 RESID 19 (L): ----- 0.060 ----- ----- ----- -0.238 RESID 20 (K): ----- 0.281 ----- ----- ----- -0.077 RESID 21 (C): ----- -0.744 ----- ----- ----- 0.814 RESID 22 (F): ----- -0.744 ----- ----- ----- 0.432 RESID 23 (R): ----- -0.202 ----- ----- ----- 0.874 RESID 24 (C): ----- -0.141 ----- ----- ----- -0.105 RESID 25 (G): ----- ----- ----- ----- ----- -0.425 RESID 26 (A): ----- -0.074 ----- ----- ----- 1.143 RESID 27 (D): ----- -0.336 ----- ----- ----- 0.443 RESID 28 (K): ----- -1.423 ----- ----- ----- -0.855 RESID 29 (F): ----- -0.243 ----- ----- ----- -0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 29 Average Difference: 0.277 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 28 Average Difference: -0.018 +/- 0.727 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.935 -0.383 RESID 2 (F): H 8.329 8.329 7.209 1.120 RESID 3 (E): HA 4.283 4.283 4.608 -0.325 RESID 3 (E): H 8.018 8.018 7.897 0.121 RESID 4 (D): HA 4.427 4.427 5.661 -1.234 RESID 4 (D): H 8.096 8.096 8.267 -0.171 RESID 5 (W): HA 4.867 4.867 4.865 0.002 RESID 5 (W): H 8.330 8.330 8.291 0.039 RESID 6 (L): HA 4.386 4.386 4.664 -0.278 RESID 6 (L): H 8.630 8.630 8.423 0.207 RESID 7 (C): HA 4.486 4.486 4.837 -0.351 RESID 7 (C): H 8.463 8.463 8.450 0.013 RESID 8 (N): HA 4.375 4.375 4.857 -0.482 RESID 8 (N): H 8.955 8.955 8.954 0.001 RESID 9 (K): HA 4.245 4.245 4.454 -0.209 RESID 9 (K): H 9.070 9.070 8.050 1.020 RESID 10 (C): HA 4.070 4.070 4.926 -0.856 RESID 10 (C): H 8.806 8.806 8.242 0.564 RESID 11 (C): HA 3.975 3.975 4.201 -0.226 RESID 11 (C): H 7.609 7.609 7.964 -0.355 RESID 12 (L): HA 3.971 3.971 4.462 -0.491 RESID 12 (L): H 7.610 7.610 7.425 0.185 RESID 13 (N): HA 4.551 4.551 4.691 -0.140 RESID 13 (N): H 8.391 8.391 8.498 -0.107 RESID 14 (N): HA 4.226 4.226 4.661 -0.435 RESID 14 (N): H 9.049 9.049 7.928 1.121 RESID 15 (F): HA 4.319 4.319 4.749 -0.430 RESID 15 (F): H 7.629 7.629 8.491 -0.862 RESID 16 (R): HA 3.972 3.972 4.389 -0.417 RESID 16 (R): H 8.140 8.140 8.720 -0.580 RESID 17 (K): HA 4.007 4.007 4.087 -0.080 RESID 17 (K): H 6.021 6.021 8.454 -2.433 RESID 18 (R): HA 4.170 4.170 4.322 -0.152 RESID 18 (R): H 8.259 8.259 8.052 0.207 RESID 19 (L): HA 4.146 4.146 3.960 0.186 RESID 19 (L): H 8.705 8.705 8.022 0.683 RESID 20 (K): HA 4.959 4.959 4.462 0.497 RESID 20 (K): H 7.504 7.504 7.357 0.147 RESID 21 (C): HA 3.943 3.943 4.465 -0.522 RESID 21 (C): H 9.624 9.624 8.682 0.942 RESID 22 (F): HA 3.959 3.959 4.532 -0.573 RESID 22 (F): H 9.084 9.084 8.780 0.304 RESID 23 (R): HA 4.048 4.048 4.179 -0.131 RESID 23 (R): H 8.776 8.776 7.899 0.877 RESID 24 (C): HA 4.725 4.725 4.840 -0.115 RESID 24 (C): H 8.250 8.250 8.195 0.055 RESID 25 (G): H 7.503 7.503 8.129 -0.625 RESID 26 (A): HA 4.088 4.088 4.121 -0.033 RESID 26 (A): H 8.696 8.696 7.705 0.991 RESID 27 (D): HA 4.398 4.398 4.688 -0.290 RESID 27 (D): H 8.463 8.463 8.354 0.109 RESID 28 (K): HA 2.508 2.508 3.973 -1.465 RESID 28 (K): H 7.307 7.307 8.289 -0.982 RESID 29 (F): HA 4.298 4.298 4.694 -0.396 RESID 29 (F): H 7.718 7.718 7.747 -0.029 N HA C CA CB H RESID 3 (E): ----- -0.325 ----- ----- ----- 0.121 RESID 4 (D): ----- -1.234 ----- ----- ----- -0.171 RESID 5 (W): ----- 0.002 ----- ----- ----- 0.039 RESID 6 (L): ----- -0.278 ----- ----- ----- 0.207 RESID 7 (C): ----- -0.351 ----- ----- ----- 0.013 RESID 8 (N): ----- -0.482 ----- ----- ----- 0.001 RESID 9 (K): ----- -0.209 ----- ----- ----- 1.020 RESID 10 (C): ----- -0.856 ----- ----- ----- 0.564 RESID 11 (C): ----- -0.226 ----- ----- ----- -0.355 RESID 12 (L): ----- -0.491 ----- ----- ----- 0.185 RESID 13 (N): ----- -0.140 ----- ----- ----- -0.107 RESID 14 (N): ----- -0.435 ----- ----- ----- 1.121 RESID 15 (F): ----- -0.430 ----- ----- ----- -0.862 RESID 16 (R): ----- -0.417 ----- ----- ----- -0.580 RESID 17 (K): ----- -0.080 ----- ----- ----- -2.433 RESID 18 (R): ----- -0.152 ----- ----- ----- 0.207 RESID 19 (L): ----- 0.186 ----- ----- ----- 0.683 RESID 20 (K): ----- 0.497 ----- ----- ----- 0.147 RESID 21 (C): ----- -0.522 ----- ----- ----- 0.942 RESID 22 (F): ----- -0.573 ----- ----- ----- 0.304 RESID 23 (R): ----- -0.131 ----- ----- ----- 0.877 RESID 24 (C): ----- -0.115 ----- ----- ----- 0.055 RESID 25 (G): ----- ----- ----- ----- ----- -0.625 RESID 26 (A): ----- -0.033 ----- ----- ----- 0.991 RESID 27 (D): ----- -0.290 ----- ----- ----- 0.109 RESID 28 (K): ----- -1.465 ----- ----- ----- -0.982 RESID 29 (F): ----- -0.396 ----- ----- ----- -0.029 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 29 Average Difference: 0.309 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 28 Average Difference: -0.091 +/- 0.758 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.552 4.552 4.930 -0.378 RESID 2 (F): H 8.329 8.329 7.647 0.682 RESID 3 (E): HA 4.283 4.283 4.501 -0.218 RESID 3 (E): H 8.018 8.018 7.452 0.566 RESID 4 (D): HA 4.427 4.427 4.529 -0.102 RESID 4 (D): H 8.096 8.096 8.552 -0.456 RESID 5 (W): HA 4.867 4.867 4.914 -0.047 RESID 5 (W): H 8.330 8.330 8.381 -0.051 RESID 6 (L): HA 4.386 4.386 4.382 0.004 RESID 6 (L): H 8.630 8.630 8.503 0.127 RESID 7 (C): HA 4.486 4.486 4.874 -0.388 RESID 7 (C): H 8.463 8.463 8.193 0.270 RESID 8 (N): HA 4.375 4.375 4.811 -0.436 RESID 8 (N): H 8.955 8.955 9.023 -0.068 RESID 9 (K): HA 4.245 4.245 4.499 -0.254 RESID 9 (K): H 9.070 9.070 8.086 0.984 RESID 10 (C): HA 4.070 4.070 4.868 -0.798 RESID 10 (C): H 8.806 8.806 8.301 0.505 RESID 11 (C): HA 3.975 3.975 4.261 -0.286 RESID 11 (C): H 7.609 7.609 8.070 -0.461 RESID 12 (L): HA 3.971 3.971 4.468 -0.497 RESID 12 (L): H 7.610 7.610 7.331 0.279 RESID 13 (N): HA 4.551 4.551 4.609 -0.058 RESID 13 (N): H 8.391 8.391 8.643 -0.252 RESID 14 (N): HA 4.226 4.226 4.655 -0.429 RESID 14 (N): H 9.049 9.049 8.145 0.904 RESID 15 (F): HA 4.319 4.319 4.410 -0.091 RESID 15 (F): H 7.629 7.629 8.481 -0.852 RESID 16 (R): HA 3.972 3.972 4.340 -0.368 RESID 16 (R): H 8.140 8.140 8.879 -0.739 RESID 17 (K): HA 4.007 4.007 4.157 -0.150 RESID 17 (K): H 6.021 6.021 8.520 -2.499 RESID 18 (R): HA 4.170 4.170 4.334 -0.164 RESID 18 (R): H 8.259 8.259 8.238 0.021 RESID 19 (L): HA 4.146 4.146 4.403 -0.257 RESID 19 (L): H 8.705 8.705 8.329 0.376 RESID 20 (K): HA 4.959 4.959 4.925 0.034 RESID 20 (K): H 7.504 7.504 7.607 -0.103 RESID 21 (C): HA 3.943 3.943 4.426 -0.483 RESID 21 (C): H 9.624 9.624 8.689 0.935 RESID 22 (F): HA 3.959 3.959 4.778 -0.819 RESID 22 (F): H 9.084 9.084 9.335 -0.251 RESID 23 (R): HA 4.048 4.048 4.248 -0.200 RESID 23 (R): H 8.776 8.776 7.976 0.800 RESID 24 (C): HA 4.725 4.725 4.963 -0.238 RESID 24 (C): H 8.250 8.250 8.393 -0.143 RESID 25 (G): H 7.503 7.503 8.166 -0.663 RESID 26 (A): HA 4.088 4.088 4.389 -0.301 RESID 26 (A): H 8.696 8.696 7.417 1.279 RESID 27 (D): HA 4.398 4.398 4.743 -0.345 RESID 27 (D): H 8.463 8.463 8.140 0.323 RESID 28 (K): HA 2.508 2.508 3.587 -1.079 RESID 28 (K): H 7.307 7.307 8.127 -0.820 RESID 29 (F): HA 4.298 4.298 4.466 -0.168 RESID 29 (F): H 7.718 7.718 7.939 -0.221 N HA C CA CB H RESID 3 (E): ----- -0.218 ----- ----- ----- 0.566 RESID 4 (D): ----- -0.102 ----- ----- ----- -0.456 RESID 5 (W): ----- -0.047 ----- ----- ----- -0.051 RESID 6 (L): ----- 0.004 ----- ----- ----- 0.127 RESID 7 (C): ----- -0.388 ----- ----- ----- 0.270 RESID 8 (N): ----- -0.436 ----- ----- ----- -0.068 RESID 9 (K): ----- -0.254 ----- ----- ----- 0.984 RESID 10 (C): ----- -0.798 ----- ----- ----- 0.505 RESID 11 (C): ----- -0.286 ----- ----- ----- -0.461 RESID 12 (L): ----- -0.497 ----- ----- ----- 0.279 RESID 13 (N): ----- -0.058 ----- ----- ----- -0.252 RESID 14 (N): ----- -0.429 ----- ----- ----- 0.904 RESID 15 (F): ----- -0.091 ----- ----- ----- -0.852 RESID 16 (R): ----- -0.368 ----- ----- ----- -0.739 RESID 17 (K): ----- -0.150 ----- ----- ----- -2.499 RESID 18 (R): ----- -0.164 ----- ----- ----- 0.021 RESID 19 (L): ----- -0.257 ----- ----- ----- 0.376 RESID 20 (K): ----- 0.034 ----- ----- ----- -0.103 RESID 21 (C): ----- -0.483 ----- ----- ----- 0.935 RESID 22 (F): ----- -0.819 ----- ----- ----- -0.251 RESID 23 (R): ----- -0.200 ----- ----- ----- 0.800 RESID 24 (C): ----- -0.238 ----- ----- ----- -0.143 RESID 25 (G): ----- ----- ----- ----- ----- -0.663 RESID 26 (A): ----- -0.301 ----- ----- ----- 1.279 RESID 27 (D): ----- -0.345 ----- ----- ----- 0.323 RESID 28 (K): ----- -1.079 ----- ----- ----- -0.820 RESID 29 (F): ----- -0.168 ----- ----- ----- -0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 29 Average Difference: 0.284 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 28 Average Difference: -0.017 +/- 0.761 ppm