For BMRB entry 19865: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 8.033 0.994 RESID 3 (A): HA 4.655 4.655 4.831 -0.176 RESID 3 (A): H 8.543 8.543 8.644 -0.101 RESID 4 (G): H 7.776 7.776 8.183 -0.407 RESID 5 (H): HA 4.703 4.703 4.383 0.320 RESID 5 (H): H 7.364 7.364 8.333 -0.969 RESID 6 (V): HA 4.686 4.686 4.506 0.180 RESID 6 (V): H 8.702 8.702 7.942 0.760 RESID 7 (P): HA 4.238 4.238 4.696 -0.458 RESID 8 (E): HA 4.347 4.347 4.264 0.083 RESID 8 (E): H 8.288 8.288 8.626 -0.338 RESID 9 (Y): HA 4.498 4.498 4.779 -0.281 RESID 9 (Y): H 7.476 7.476 6.609 0.867 RESID 10 (F): HA 4.795 4.795 5.004 -0.209 RESID 10 (F): H 8.093 8.093 8.627 -0.534 RESID 11 (V): HA 4.237 4.237 4.528 -0.291 RESID 11 (V): H 8.218 8.218 8.433 -0.215 RESID 12 (R): HA 4.143 4.143 4.334 -0.191 RESID 12 (R): H 8.360 8.360 8.780 -0.420 RESID 13 (G): H 8.491 8.491 7.629 0.862 RESID 14 (D): HA 4.663 4.663 4.567 0.096 RESID 14 (D): H 8.254 8.254 8.386 -0.132 RESID 15 (F): HA 4.930 4.930 4.910 0.020 RESID 15 (F): H 8.212 8.212 7.847 0.365 RESID 16 (P): HA 4.449 4.449 4.616 -0.167 RESID 17 (I): HA 4.388 4.388 4.288 0.100 RESID 17 (I): H 7.820 7.820 8.459 -0.639 RESID 18 (S): HA 4.404 4.404 3.875 0.529 RESID 18 (S): H 7.415 7.415 7.223 0.192 RESID 19 (F): HA 5.442 5.442 4.859 0.583 RESID 19 (F): H 8.832 8.832 8.426 0.406 RESID 20 (Y): HA 4.935 4.935 4.417 0.518 RESID 20 (Y): H 9.509 9.509 8.569 0.940 N HA C CA CB H RESID 3 (A): ----- -0.176 ----- ----- ----- -0.101 RESID 4 (G): ----- ----- ----- ----- ----- -0.407 RESID 5 (H): ----- 0.320 ----- ----- ----- -0.969 RESID 6 (V): ----- 0.180 ----- ----- ----- 0.760 RESID 7 (P): ----- -0.458 ----- ----- ----- ----- RESID 8 (E): ----- 0.083 ----- ----- ----- -0.338 RESID 9 (Y): ----- -0.281 ----- ----- ----- 0.867 RESID 10 (F): ----- -0.209 ----- ----- ----- -0.534 RESID 11 (V): ----- -0.291 ----- ----- ----- -0.215 RESID 12 (R): ----- -0.191 ----- ----- ----- -0.420 RESID 13 (G): ----- ----- ----- ----- ----- 0.862 RESID 14 (D): ----- 0.096 ----- ----- ----- -0.132 RESID 15 (F): ----- 0.020 ----- ----- ----- 0.365 RESID 16 (P): ----- -0.167 ----- ----- ----- ----- RESID 17 (I): ----- 0.100 ----- ----- ----- -0.639 RESID 18 (S): ----- 0.529 ----- ----- ----- 0.192 RESID 19 (F): ----- 0.583 ----- ----- ----- 0.406 RESID 20 (Y): ----- 0.518 ----- ----- ----- 0.940 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 22 Average Difference: 0.011 +/- 0.318 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: 0.616 ppm Count: 17 Average Difference: -0.096 +/- 0.627 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.927 1.100 RESID 3 (A): HA 4.655 4.655 4.679 -0.024 RESID 3 (A): H 8.543 8.543 8.466 0.077 RESID 4 (G): H 7.776 7.776 8.176 -0.400 RESID 5 (H): HA 4.703 4.703 4.373 0.330 RESID 5 (H): H 7.364 7.364 8.108 -0.744 RESID 6 (V): HA 4.686 4.686 4.442 0.244 RESID 6 (V): H 8.702 8.702 7.901 0.801 RESID 7 (P): HA 4.238 4.238 4.715 -0.477 RESID 8 (E): HA 4.347 4.347 4.231 0.116 RESID 8 (E): H 8.288 8.288 8.629 -0.341 RESID 9 (Y): HA 4.498 4.498 4.773 -0.275 RESID 9 (Y): H 7.476 7.476 6.593 0.883 RESID 10 (F): HA 4.795 4.795 4.948 -0.153 RESID 10 (F): H 8.093 8.093 8.534 -0.441 RESID 11 (V): HA 4.237 4.237 4.487 -0.250 RESID 11 (V): H 8.218 8.218 8.489 -0.271 RESID 12 (R): HA 4.143 4.143 4.314 -0.171 RESID 12 (R): H 8.360 8.360 8.789 -0.429 RESID 13 (G): H 8.491 8.491 7.616 0.875 RESID 14 (D): HA 4.663 4.663 4.569 0.094 RESID 14 (D): H 8.254 8.254 8.384 -0.130 RESID 15 (F): HA 4.930 4.930 4.915 0.015 RESID 15 (F): H 8.212 8.212 7.842 0.370 RESID 16 (P): HA 4.449 4.449 4.592 -0.143 RESID 17 (I): HA 4.388 4.388 4.243 0.145 RESID 17 (I): H 7.820 7.820 8.440 -0.620 RESID 18 (S): HA 4.404 4.404 3.874 0.530 RESID 18 (S): H 7.415 7.415 7.246 0.169 RESID 19 (F): HA 5.442 5.442 4.851 0.591 RESID 19 (F): H 8.832 8.832 8.302 0.530 RESID 20 (Y): HA 4.935 4.935 4.388 0.547 RESID 20 (Y): H 9.509 9.509 8.616 0.893 N HA C CA CB H RESID 3 (A): ----- -0.024 ----- ----- ----- 0.077 RESID 4 (G): ----- ----- ----- ----- ----- -0.400 RESID 5 (H): ----- 0.330 ----- ----- ----- -0.744 RESID 6 (V): ----- 0.244 ----- ----- ----- 0.801 RESID 7 (P): ----- -0.477 ----- ----- ----- ----- RESID 8 (E): ----- 0.116 ----- ----- ----- -0.341 RESID 9 (Y): ----- -0.275 ----- ----- ----- 0.883 RESID 10 (F): ----- -0.153 ----- ----- ----- -0.441 RESID 11 (V): ----- -0.250 ----- ----- ----- -0.271 RESID 12 (R): ----- -0.171 ----- ----- ----- -0.429 RESID 13 (G): ----- ----- ----- ----- ----- 0.875 RESID 14 (D): ----- 0.094 ----- ----- ----- -0.130 RESID 15 (F): ----- 0.015 ----- ----- ----- 0.370 RESID 16 (P): ----- -0.143 ----- ----- ----- ----- RESID 17 (I): ----- 0.145 ----- ----- ----- -0.620 RESID 18 (S): ----- 0.530 ----- ----- ----- 0.169 RESID 19 (F): ----- 0.591 ----- ----- ----- 0.530 RESID 20 (Y): ----- 0.547 ----- ----- ----- 0.893 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 22 Average Difference: -0.038 +/- 0.300 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: 0.610 ppm Count: 17 Average Difference: -0.137 +/- 0.613 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.841 1.186 RESID 3 (A): HA 4.655 4.655 4.785 -0.130 RESID 3 (A): H 8.543 8.543 8.632 -0.089 RESID 4 (G): H 7.776 7.776 8.100 -0.324 RESID 5 (H): HA 4.703 4.703 4.390 0.313 RESID 5 (H): H 7.364 7.364 8.337 -0.973 RESID 6 (V): HA 4.686 4.686 4.508 0.178 RESID 6 (V): H 8.702 8.702 7.942 0.760 RESID 7 (P): HA 4.238 4.238 4.693 -0.455 RESID 8 (E): HA 4.347 4.347 4.234 0.113 RESID 8 (E): H 8.288 8.288 8.610 -0.322 RESID 9 (Y): HA 4.498 4.498 4.772 -0.274 RESID 9 (Y): H 7.476 7.476 6.653 0.823 RESID 10 (F): HA 4.795 4.795 4.947 -0.152 RESID 10 (F): H 8.093 8.093 8.533 -0.440 RESID 11 (V): HA 4.237 4.237 4.480 -0.243 RESID 11 (V): H 8.218 8.218 8.493 -0.275 RESID 12 (R): HA 4.143 4.143 4.307 -0.164 RESID 12 (R): H 8.360 8.360 8.812 -0.452 RESID 13 (G): H 8.491 8.491 7.622 0.869 RESID 14 (D): HA 4.663 4.663 4.566 0.097 RESID 14 (D): H 8.254 8.254 8.384 -0.130 RESID 15 (F): HA 4.930 4.930 4.911 0.019 RESID 15 (F): H 8.212 8.212 7.832 0.380 RESID 16 (P): HA 4.449 4.449 4.601 -0.152 RESID 17 (I): HA 4.388 4.388 4.210 0.178 RESID 17 (I): H 7.820 7.820 8.490 -0.670 RESID 18 (S): HA 4.404 4.404 3.873 0.531 RESID 18 (S): H 7.415 7.415 7.126 0.289 RESID 19 (F): HA 5.442 5.442 4.880 0.562 RESID 19 (F): H 8.832 8.832 8.300 0.532 RESID 20 (Y): HA 4.935 4.935 4.333 0.602 RESID 20 (Y): H 9.509 9.509 8.628 0.881 N HA C CA CB H RESID 3 (A): ----- -0.130 ----- ----- ----- -0.089 RESID 4 (G): ----- ----- ----- ----- ----- -0.324 RESID 5 (H): ----- 0.313 ----- ----- ----- -0.973 RESID 6 (V): ----- 0.178 ----- ----- ----- 0.760 RESID 7 (P): ----- -0.455 ----- ----- ----- ----- RESID 8 (E): ----- 0.113 ----- ----- ----- -0.322 RESID 9 (Y): ----- -0.274 ----- ----- ----- 0.823 RESID 10 (F): ----- -0.152 ----- ----- ----- -0.440 RESID 11 (V): ----- -0.243 ----- ----- ----- -0.275 RESID 12 (R): ----- -0.164 ----- ----- ----- -0.452 RESID 13 (G): ----- ----- ----- ----- ----- 0.869 RESID 14 (D): ----- 0.097 ----- ----- ----- -0.130 RESID 15 (F): ----- 0.019 ----- ----- ----- 0.380 RESID 16 (P): ----- -0.152 ----- ----- ----- ----- RESID 17 (I): ----- 0.178 ----- ----- ----- -0.670 RESID 18 (S): ----- 0.531 ----- ----- ----- 0.289 RESID 19 (F): ----- 0.562 ----- ----- ----- 0.532 RESID 20 (Y): ----- 0.602 ----- ----- ----- 0.881 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 22 Average Difference: -0.012 +/- 0.317 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: 0.633 ppm Count: 17 Average Difference: -0.120 +/- 0.640 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.812 1.215 RESID 3 (A): HA 4.655 4.655 4.694 -0.039 RESID 3 (A): H 8.543 8.543 8.466 0.077 RESID 4 (G): H 7.776 7.776 8.117 -0.341 RESID 5 (H): HA 4.703 4.703 4.374 0.329 RESID 5 (H): H 7.364 7.364 8.074 -0.710 RESID 6 (V): HA 4.686 4.686 4.438 0.248 RESID 6 (V): H 8.702 8.702 7.922 0.780 RESID 7 (P): HA 4.238 4.238 4.695 -0.457 RESID 8 (E): HA 4.347 4.347 4.237 0.110 RESID 8 (E): H 8.288 8.288 8.636 -0.348 RESID 9 (Y): HA 4.498 4.498 4.779 -0.281 RESID 9 (Y): H 7.476 7.476 6.647 0.829 RESID 10 (F): HA 4.795 4.795 5.004 -0.209 RESID 10 (F): H 8.093 8.093 8.628 -0.535 RESID 11 (V): HA 4.237 4.237 4.513 -0.276 RESID 11 (V): H 8.218 8.218 8.433 -0.215 RESID 12 (R): HA 4.143 4.143 4.331 -0.188 RESID 12 (R): H 8.360 8.360 8.777 -0.417 RESID 13 (G): H 8.491 8.491 7.615 0.876 RESID 14 (D): HA 4.663 4.663 4.566 0.097 RESID 14 (D): H 8.254 8.254 8.381 -0.127 RESID 15 (F): HA 4.930 4.930 4.880 0.050 RESID 15 (F): H 8.212 8.212 7.917 0.295 RESID 16 (P): HA 4.449 4.449 4.591 -0.142 RESID 17 (I): HA 4.388 4.388 4.226 0.162 RESID 17 (I): H 7.820 7.820 8.470 -0.650 RESID 18 (S): HA 4.404 4.404 4.014 0.390 RESID 18 (S): H 7.415 7.415 7.086 0.329 RESID 19 (F): HA 5.442 5.442 4.882 0.560 RESID 19 (F): H 8.832 8.832 8.283 0.549 RESID 20 (Y): HA 4.935 4.935 4.294 0.641 RESID 20 (Y): H 9.509 9.509 8.543 0.966 N HA C CA CB H RESID 3 (A): ----- -0.039 ----- ----- ----- 0.077 RESID 4 (G): ----- ----- ----- ----- ----- -0.341 RESID 5 (H): ----- 0.329 ----- ----- ----- -0.710 RESID 6 (V): ----- 0.248 ----- ----- ----- 0.780 RESID 7 (P): ----- -0.457 ----- ----- ----- ----- RESID 8 (E): ----- 0.110 ----- ----- ----- -0.348 RESID 9 (Y): ----- -0.281 ----- ----- ----- 0.829 RESID 10 (F): ----- -0.209 ----- ----- ----- -0.535 RESID 11 (V): ----- -0.276 ----- ----- ----- -0.215 RESID 12 (R): ----- -0.188 ----- ----- ----- -0.417 RESID 13 (G): ----- ----- ----- ----- ----- 0.876 RESID 14 (D): ----- 0.097 ----- ----- ----- -0.127 RESID 15 (F): ----- 0.050 ----- ----- ----- 0.295 RESID 16 (P): ----- -0.142 ----- ----- ----- ----- RESID 17 (I): ----- 0.162 ----- ----- ----- -0.650 RESID 18 (S): ----- 0.390 ----- ----- ----- 0.329 RESID 19 (F): ----- 0.560 ----- ----- ----- 0.549 RESID 20 (Y): ----- 0.641 ----- ----- ----- 0.966 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 22 Average Difference: -0.032 +/- 0.297 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: 0.626 ppm Count: 17 Average Difference: -0.151 +/- 0.626 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.811 1.216 RESID 3 (A): HA 4.655 4.655 4.776 -0.121 RESID 3 (A): H 8.543 8.543 8.412 0.131 RESID 4 (G): H 7.776 7.776 8.254 -0.478 RESID 5 (H): HA 4.703 4.703 4.383 0.320 RESID 5 (H): H 7.364 7.364 8.297 -0.933 RESID 6 (V): HA 4.686 4.686 4.497 0.189 RESID 6 (V): H 8.702 8.702 7.964 0.738 RESID 7 (P): HA 4.238 4.238 4.673 -0.435 RESID 8 (E): HA 4.347 4.347 4.219 0.128 RESID 8 (E): H 8.288 8.288 8.649 -0.361 RESID 9 (Y): HA 4.498 4.498 4.812 -0.314 RESID 9 (Y): H 7.476 7.476 6.628 0.848 RESID 10 (F): HA 4.795 4.795 4.998 -0.203 RESID 10 (F): H 8.093 8.093 8.592 -0.499 RESID 11 (V): HA 4.237 4.237 4.558 -0.321 RESID 11 (V): H 8.218 8.218 8.319 -0.101 RESID 12 (R): HA 4.143 4.143 4.279 -0.136 RESID 12 (R): H 8.360 8.360 8.727 -0.367 RESID 13 (G): H 8.491 8.491 7.964 0.527 RESID 14 (D): HA 4.663 4.663 4.571 0.092 RESID 14 (D): H 8.254 8.254 8.381 -0.127 RESID 15 (F): HA 4.930 4.930 4.930 0.000 RESID 15 (F): H 8.212 8.212 7.859 0.353 RESID 16 (P): HA 4.449 4.449 4.565 -0.116 RESID 17 (I): HA 4.388 4.388 4.275 0.113 RESID 17 (I): H 7.820 7.820 8.381 -0.561 RESID 18 (S): HA 4.404 4.404 4.076 0.328 RESID 18 (S): H 7.415 7.415 7.180 0.235 RESID 19 (F): HA 5.442 5.442 4.854 0.588 RESID 19 (F): H 8.832 8.832 8.370 0.462 RESID 20 (Y): HA 4.935 4.935 4.438 0.497 RESID 20 (Y): H 9.509 9.509 8.577 0.932 N HA C CA CB H RESID 3 (A): ----- -0.121 ----- ----- ----- 0.131 RESID 4 (G): ----- ----- ----- ----- ----- -0.478 RESID 5 (H): ----- 0.320 ----- ----- ----- -0.933 RESID 6 (V): ----- 0.189 ----- ----- ----- 0.738 RESID 7 (P): ----- -0.435 ----- ----- ----- ----- RESID 8 (E): ----- 0.128 ----- ----- ----- -0.361 RESID 9 (Y): ----- -0.314 ----- ----- ----- 0.848 RESID 10 (F): ----- -0.203 ----- ----- ----- -0.499 RESID 11 (V): ----- -0.321 ----- ----- ----- -0.101 RESID 12 (R): ----- -0.136 ----- ----- ----- -0.367 RESID 13 (G): ----- ----- ----- ----- ----- 0.527 RESID 14 (D): ----- 0.092 ----- ----- ----- -0.127 RESID 15 (F): ----- 0.000 ----- ----- ----- 0.353 RESID 16 (P): ----- -0.116 ----- ----- ----- ----- RESID 17 (I): ----- 0.113 ----- ----- ----- -0.561 RESID 18 (S): ----- 0.328 ----- ----- ----- 0.235 RESID 19 (F): ----- 0.588 ----- ----- ----- 0.462 RESID 20 (Y): ----- 0.497 ----- ----- ----- 0.932 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 22 Average Difference: 0.001 +/- 0.307 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: 0.606 ppm Count: 17 Average Difference: -0.118 +/- 0.613 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.892 1.135 RESID 3 (A): HA 4.655 4.655 4.757 -0.102 RESID 3 (A): H 8.543 8.543 8.413 0.130 RESID 4 (G): H 7.776 7.776 8.244 -0.468 RESID 5 (H): HA 4.703 4.703 4.413 0.290 RESID 5 (H): H 7.364 7.364 8.256 -0.892 RESID 6 (V): HA 4.686 4.686 4.472 0.214 RESID 6 (V): H 8.702 8.702 7.909 0.793 RESID 7 (P): HA 4.238 4.238 4.723 -0.485 RESID 8 (E): HA 4.347 4.347 4.253 0.094 RESID 8 (E): H 8.288 8.288 8.661 -0.373 RESID 9 (Y): HA 4.498 4.498 4.802 -0.304 RESID 9 (Y): H 7.476 7.476 6.632 0.844 RESID 10 (F): HA 4.795 4.795 5.023 -0.228 RESID 10 (F): H 8.093 8.093 8.234 -0.141 RESID 11 (V): HA 4.237 4.237 4.548 -0.311 RESID 11 (V): H 8.218 8.218 8.507 -0.289 RESID 12 (R): HA 4.143 4.143 4.245 -0.102 RESID 12 (R): H 8.360 8.360 8.703 -0.343 RESID 13 (G): H 8.491 8.491 7.962 0.529 RESID 14 (D): HA 4.663 4.663 4.581 0.082 RESID 14 (D): H 8.254 8.254 8.397 -0.143 RESID 15 (F): HA 4.930 4.930 4.929 0.001 RESID 15 (F): H 8.212 8.212 7.883 0.329 RESID 16 (P): HA 4.449 4.449 4.580 -0.131 RESID 17 (I): HA 4.388 4.388 4.228 0.160 RESID 17 (I): H 7.820 7.820 8.444 -0.624 RESID 18 (S): HA 4.404 4.404 3.891 0.513 RESID 18 (S): H 7.415 7.415 7.243 0.172 RESID 19 (F): HA 5.442 5.442 4.866 0.576 RESID 19 (F): H 8.832 8.832 8.347 0.485 RESID 20 (Y): HA 4.935 4.935 4.428 0.507 RESID 20 (Y): H 9.509 9.509 8.539 0.970 N HA C CA CB H RESID 3 (A): ----- -0.102 ----- ----- ----- 0.130 RESID 4 (G): ----- ----- ----- ----- ----- -0.468 RESID 5 (H): ----- 0.290 ----- ----- ----- -0.892 RESID 6 (V): ----- 0.214 ----- ----- ----- 0.793 RESID 7 (P): ----- -0.485 ----- ----- ----- ----- RESID 8 (E): ----- 0.094 ----- ----- ----- -0.373 RESID 9 (Y): ----- -0.304 ----- ----- ----- 0.844 RESID 10 (F): ----- -0.228 ----- ----- ----- -0.141 RESID 11 (V): ----- -0.311 ----- ----- ----- -0.289 RESID 12 (R): ----- -0.102 ----- ----- ----- -0.343 RESID 13 (G): ----- ----- ----- ----- ----- 0.529 RESID 14 (D): ----- 0.082 ----- ----- ----- -0.143 RESID 15 (F): ----- 0.001 ----- ----- ----- 0.329 RESID 16 (P): ----- -0.131 ----- ----- ----- ----- RESID 17 (I): ----- 0.160 ----- ----- ----- -0.624 RESID 18 (S): ----- 0.513 ----- ----- ----- 0.172 RESID 19 (F): ----- 0.576 ----- ----- ----- 0.485 RESID 20 (Y): ----- 0.507 ----- ----- ----- 0.970 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 22 Average Difference: -0.006 +/- 0.316 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: 0.595 ppm Count: 17 Average Difference: -0.124 +/- 0.600 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.834 1.193 RESID 3 (A): HA 4.655 4.655 4.766 -0.111 RESID 3 (A): H 8.543 8.543 8.593 -0.050 RESID 4 (G): H 7.776 7.776 7.875 -0.099 RESID 5 (H): HA 4.703 4.703 4.494 0.209 RESID 5 (H): H 7.364 7.364 8.238 -0.874 RESID 6 (V): HA 4.686 4.686 4.452 0.234 RESID 6 (V): H 8.702 8.702 7.917 0.785 RESID 7 (P): HA 4.238 4.238 4.737 -0.499 RESID 8 (E): HA 4.347 4.347 4.300 0.047 RESID 8 (E): H 8.288 8.288 8.501 -0.213 RESID 9 (Y): HA 4.498 4.498 4.848 -0.350 RESID 9 (Y): H 7.476 7.476 6.708 0.768 RESID 10 (F): HA 4.795 4.795 5.028 -0.233 RESID 10 (F): H 8.093 8.093 8.538 -0.445 RESID 11 (V): HA 4.237 4.237 4.559 -0.322 RESID 11 (V): H 8.218 8.218 8.330 -0.112 RESID 12 (R): HA 4.143 4.143 4.282 -0.139 RESID 12 (R): H 8.360 8.360 8.732 -0.372 RESID 13 (G): H 8.491 8.491 7.970 0.521 RESID 14 (D): HA 4.663 4.663 4.575 0.088 RESID 14 (D): H 8.254 8.254 8.389 -0.135 RESID 15 (F): HA 4.930 4.930 4.943 -0.013 RESID 15 (F): H 8.212 8.212 7.870 0.342 RESID 16 (P): HA 4.449 4.449 4.609 -0.160 RESID 17 (I): HA 4.388 4.388 4.218 0.170 RESID 17 (I): H 7.820 7.820 8.499 -0.679 RESID 18 (S): HA 4.404 4.404 3.726 0.678 RESID 18 (S): H 7.415 7.415 7.226 0.189 RESID 19 (F): HA 5.442 5.442 4.806 0.636 RESID 19 (F): H 8.832 8.832 8.259 0.573 RESID 20 (Y): HA 4.935 4.935 4.375 0.560 RESID 20 (Y): H 9.509 9.509 8.585 0.924 N HA C CA CB H RESID 3 (A): ----- -0.111 ----- ----- ----- -0.050 RESID 4 (G): ----- ----- ----- ----- ----- -0.099 RESID 5 (H): ----- 0.209 ----- ----- ----- -0.874 RESID 6 (V): ----- 0.234 ----- ----- ----- 0.785 RESID 7 (P): ----- -0.499 ----- ----- ----- ----- RESID 8 (E): ----- 0.047 ----- ----- ----- -0.213 RESID 9 (Y): ----- -0.350 ----- ----- ----- 0.768 RESID 10 (F): ----- -0.233 ----- ----- ----- -0.445 RESID 11 (V): ----- -0.322 ----- ----- ----- -0.112 RESID 12 (R): ----- -0.139 ----- ----- ----- -0.372 RESID 13 (G): ----- ----- ----- ----- ----- 0.521 RESID 14 (D): ----- 0.088 ----- ----- ----- -0.135 RESID 15 (F): ----- -0.013 ----- ----- ----- 0.342 RESID 16 (P): ----- -0.160 ----- ----- ----- ----- RESID 17 (I): ----- 0.170 ----- ----- ----- -0.679 RESID 18 (S): ----- 0.678 ----- ----- ----- 0.189 RESID 19 (F): ----- 0.636 ----- ----- ----- 0.573 RESID 20 (Y): ----- 0.560 ----- ----- ----- 0.924 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 22 Average Difference: -0.016 +/- 0.320 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: 0.588 ppm Count: 17 Average Difference: -0.136 +/- 0.590 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.786 1.241 RESID 3 (A): HA 4.655 4.655 4.717 -0.062 RESID 3 (A): H 8.543 8.543 8.381 0.162 RESID 4 (G): H 7.776 7.776 8.058 -0.282 RESID 5 (H): HA 4.703 4.703 4.392 0.311 RESID 5 (H): H 7.364 7.364 8.151 -0.787 RESID 6 (V): HA 4.686 4.686 4.452 0.234 RESID 6 (V): H 8.702 8.702 7.905 0.797 RESID 7 (P): HA 4.238 4.238 4.732 -0.494 RESID 8 (E): HA 4.347 4.347 4.245 0.102 RESID 8 (E): H 8.288 8.288 8.630 -0.342 RESID 9 (Y): HA 4.498 4.498 4.804 -0.306 RESID 9 (Y): H 7.476 7.476 6.650 0.826 RESID 10 (F): HA 4.795 4.795 4.931 -0.136 RESID 10 (F): H 8.093 8.093 8.544 -0.451 RESID 11 (V): HA 4.237 4.237 4.497 -0.260 RESID 11 (V): H 8.218 8.218 8.261 -0.043 RESID 12 (R): HA 4.143 4.143 4.252 -0.109 RESID 12 (R): H 8.360 8.360 8.706 -0.346 RESID 13 (G): H 8.491 8.491 7.967 0.524 RESID 14 (D): HA 4.663 4.663 4.576 0.087 RESID 14 (D): H 8.254 8.254 8.388 -0.134 RESID 15 (F): HA 4.930 4.930 4.939 -0.009 RESID 15 (F): H 8.212 8.212 7.882 0.330 RESID 16 (P): HA 4.449 4.449 4.625 -0.176 RESID 17 (I): HA 4.388 4.388 4.257 0.131 RESID 17 (I): H 7.820 7.820 8.352 -0.532 RESID 18 (S): HA 4.404 4.404 3.999 0.405 RESID 18 (S): H 7.415 7.415 7.069 0.346 RESID 19 (F): HA 5.442 5.442 4.857 0.585 RESID 19 (F): H 8.832 8.832 8.288 0.544 RESID 20 (Y): HA 4.935 4.935 4.312 0.623 RESID 20 (Y): H 9.509 9.509 8.610 0.899 N HA C CA CB H RESID 3 (A): ----- -0.062 ----- ----- ----- 0.162 RESID 4 (G): ----- ----- ----- ----- ----- -0.282 RESID 5 (H): ----- 0.311 ----- ----- ----- -0.787 RESID 6 (V): ----- 0.234 ----- ----- ----- 0.797 RESID 7 (P): ----- -0.494 ----- ----- ----- ----- RESID 8 (E): ----- 0.102 ----- ----- ----- -0.342 RESID 9 (Y): ----- -0.306 ----- ----- ----- 0.826 RESID 10 (F): ----- -0.136 ----- ----- ----- -0.451 RESID 11 (V): ----- -0.260 ----- ----- ----- -0.043 RESID 12 (R): ----- -0.109 ----- ----- ----- -0.346 RESID 13 (G): ----- ----- ----- ----- ----- 0.524 RESID 14 (D): ----- 0.087 ----- ----- ----- -0.134 RESID 15 (F): ----- -0.009 ----- ----- ----- 0.330 RESID 16 (P): ----- -0.176 ----- ----- ----- ----- RESID 17 (I): ----- 0.131 ----- ----- ----- -0.532 RESID 18 (S): ----- 0.405 ----- ----- ----- 0.346 RESID 19 (F): ----- 0.585 ----- ----- ----- 0.544 RESID 20 (Y): ----- 0.623 ----- ----- ----- 0.899 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 22 Average Difference: -0.026 +/- 0.302 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: 0.591 ppm Count: 17 Average Difference: -0.162 +/- 0.586 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.851 1.176 RESID 3 (A): HA 4.655 4.655 4.704 -0.049 RESID 3 (A): H 8.543 8.543 8.489 0.054 RESID 4 (G): H 7.776 7.776 8.259 -0.483 RESID 5 (H): HA 4.703 4.703 4.423 0.280 RESID 5 (H): H 7.364 7.364 8.281 -0.917 RESID 6 (V): HA 4.686 4.686 4.510 0.176 RESID 6 (V): H 8.702 8.702 7.919 0.783 RESID 7 (P): HA 4.238 4.238 4.655 -0.417 RESID 8 (E): HA 4.347 4.347 4.249 0.098 RESID 8 (E): H 8.288 8.288 8.655 -0.367 RESID 9 (Y): HA 4.498 4.498 4.795 -0.297 RESID 9 (Y): H 7.476 7.476 6.628 0.848 RESID 10 (F): HA 4.795 4.795 4.951 -0.156 RESID 10 (F): H 8.093 8.093 8.500 -0.407 RESID 11 (V): HA 4.237 4.237 4.533 -0.296 RESID 11 (V): H 8.218 8.218 8.399 -0.181 RESID 12 (R): HA 4.143 4.143 4.248 -0.105 RESID 12 (R): H 8.360 8.360 8.707 -0.348 RESID 13 (G): H 8.491 8.491 7.968 0.523 RESID 14 (D): HA 4.663 4.663 4.569 0.094 RESID 14 (D): H 8.254 8.254 8.383 -0.129 RESID 15 (F): HA 4.930 4.930 4.933 -0.003 RESID 15 (F): H 8.212 8.212 7.861 0.351 RESID 16 (P): HA 4.449 4.449 4.603 -0.154 RESID 17 (I): HA 4.388 4.388 4.305 0.083 RESID 17 (I): H 7.820 7.820 8.444 -0.624 RESID 18 (S): HA 4.404 4.404 3.979 0.425 RESID 18 (S): H 7.415 7.415 7.141 0.274 RESID 19 (F): HA 5.442 5.442 4.858 0.584 RESID 19 (F): H 8.832 8.832 8.388 0.444 RESID 20 (Y): HA 4.935 4.935 4.412 0.523 RESID 20 (Y): H 9.509 9.509 8.626 0.883 N HA C CA CB H RESID 3 (A): ----- -0.049 ----- ----- ----- 0.054 RESID 4 (G): ----- ----- ----- ----- ----- -0.483 RESID 5 (H): ----- 0.280 ----- ----- ----- -0.917 RESID 6 (V): ----- 0.176 ----- ----- ----- 0.783 RESID 7 (P): ----- -0.417 ----- ----- ----- ----- RESID 8 (E): ----- 0.098 ----- ----- ----- -0.367 RESID 9 (Y): ----- -0.297 ----- ----- ----- 0.848 RESID 10 (F): ----- -0.156 ----- ----- ----- -0.407 RESID 11 (V): ----- -0.296 ----- ----- ----- -0.181 RESID 12 (R): ----- -0.105 ----- ----- ----- -0.348 RESID 13 (G): ----- ----- ----- ----- ----- 0.523 RESID 14 (D): ----- 0.094 ----- ----- ----- -0.129 RESID 15 (F): ----- -0.003 ----- ----- ----- 0.351 RESID 16 (P): ----- -0.154 ----- ----- ----- ----- RESID 17 (I): ----- 0.083 ----- ----- ----- -0.624 RESID 18 (S): ----- 0.425 ----- ----- ----- 0.274 RESID 19 (F): ----- 0.584 ----- ----- ----- 0.444 RESID 20 (Y): ----- 0.523 ----- ----- ----- 0.883 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 22 Average Difference: -0.007 +/- 0.300 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: 0.599 ppm Count: 17 Average Difference: -0.111 +/- 0.607 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.781 1.246 RESID 3 (A): HA 4.655 4.655 4.748 -0.093 RESID 3 (A): H 8.543 8.543 8.376 0.167 RESID 4 (G): H 7.776 7.776 8.137 -0.361 RESID 5 (H): HA 4.703 4.703 4.417 0.286 RESID 5 (H): H 7.364 7.364 8.099 -0.735 RESID 6 (V): HA 4.686 4.686 4.491 0.195 RESID 6 (V): H 8.702 8.702 7.918 0.784 RESID 7 (P): HA 4.238 4.238 4.628 -0.390 RESID 8 (E): HA 4.347 4.347 4.231 0.116 RESID 8 (E): H 8.288 8.288 8.650 -0.362 RESID 9 (Y): HA 4.498 4.498 4.799 -0.301 RESID 9 (Y): H 7.476 7.476 6.652 0.824 RESID 10 (F): HA 4.795 4.795 4.928 -0.133 RESID 10 (F): H 8.093 8.093 8.547 -0.454 RESID 11 (V): HA 4.237 4.237 4.503 -0.266 RESID 11 (V): H 8.218 8.218 8.260 -0.042 RESID 12 (R): HA 4.143 4.143 4.256 -0.113 RESID 12 (R): H 8.360 8.360 8.708 -0.348 RESID 13 (G): H 8.491 8.491 7.971 0.520 RESID 14 (D): HA 4.663 4.663 4.574 0.089 RESID 14 (D): H 8.254 8.254 8.388 -0.134 RESID 15 (F): HA 4.930 4.930 4.940 -0.010 RESID 15 (F): H 8.212 8.212 7.865 0.347 RESID 16 (P): HA 4.449 4.449 4.609 -0.160 RESID 17 (I): HA 4.388 4.388 4.204 0.184 RESID 17 (I): H 7.820 7.820 8.302 -0.482 RESID 18 (S): HA 4.404 4.404 4.044 0.360 RESID 18 (S): H 7.415 7.415 7.110 0.305 RESID 19 (F): HA 5.442 5.442 4.869 0.573 RESID 19 (F): H 8.832 8.832 8.389 0.443 RESID 20 (Y): HA 4.935 4.935 4.414 0.521 RESID 20 (Y): H 9.509 9.509 8.492 1.017 N HA C CA CB H RESID 3 (A): ----- -0.093 ----- ----- ----- 0.167 RESID 4 (G): ----- ----- ----- ----- ----- -0.361 RESID 5 (H): ----- 0.286 ----- ----- ----- -0.735 RESID 6 (V): ----- 0.195 ----- ----- ----- 0.784 RESID 7 (P): ----- -0.390 ----- ----- ----- ----- RESID 8 (E): ----- 0.116 ----- ----- ----- -0.362 RESID 9 (Y): ----- -0.301 ----- ----- ----- 0.824 RESID 10 (F): ----- -0.133 ----- ----- ----- -0.454 RESID 11 (V): ----- -0.266 ----- ----- ----- -0.042 RESID 12 (R): ----- -0.113 ----- ----- ----- -0.348 RESID 13 (G): ----- ----- ----- ----- ----- 0.520 RESID 14 (D): ----- 0.089 ----- ----- ----- -0.134 RESID 15 (F): ----- -0.010 ----- ----- ----- 0.347 RESID 16 (P): ----- -0.160 ----- ----- ----- ----- RESID 17 (I): ----- 0.184 ----- ----- ----- -0.482 RESID 18 (S): ----- 0.360 ----- ----- ----- 0.305 RESID 19 (F): ----- 0.573 ----- ----- ----- 0.443 RESID 20 (Y): ----- 0.521 ----- ----- ----- 1.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 22 Average Difference: -0.031 +/- 0.274 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: 0.593 ppm Count: 17 Average Difference: -0.161 +/- 0.588 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.895 1.132 RESID 3 (A): HA 4.655 4.655 4.715 -0.060 RESID 3 (A): H 8.543 8.543 8.396 0.147 RESID 4 (G): H 7.776 7.776 8.179 -0.403 RESID 5 (H): HA 4.703 4.703 4.432 0.271 RESID 5 (H): H 7.364 7.364 8.208 -0.844 RESID 6 (V): HA 4.686 4.686 4.507 0.179 RESID 6 (V): H 8.702 8.702 7.917 0.785 RESID 7 (P): HA 4.238 4.238 4.628 -0.390 RESID 8 (E): HA 4.347 4.347 4.237 0.110 RESID 8 (E): H 8.288 8.288 8.549 -0.261 RESID 9 (Y): HA 4.498 4.498 4.756 -0.258 RESID 9 (Y): H 7.476 7.476 6.617 0.859 RESID 10 (F): HA 4.795 4.795 5.008 -0.213 RESID 10 (F): H 8.093 8.093 8.621 -0.528 RESID 11 (V): HA 4.237 4.237 4.510 -0.273 RESID 11 (V): H 8.218 8.218 8.445 -0.227 RESID 12 (R): HA 4.143 4.143 4.324 -0.181 RESID 12 (R): H 8.360 8.360 8.792 -0.432 RESID 13 (G): H 8.491 8.491 7.616 0.875 RESID 14 (D): HA 4.663 4.663 4.566 0.097 RESID 14 (D): H 8.254 8.254 8.382 -0.128 RESID 15 (F): HA 4.930 4.930 4.883 0.047 RESID 15 (F): H 8.212 8.212 7.911 0.301 RESID 16 (P): HA 4.449 4.449 4.620 -0.171 RESID 17 (I): HA 4.388 4.388 4.228 0.160 RESID 17 (I): H 7.820 7.820 8.225 -0.405 RESID 18 (S): HA 4.404 4.404 4.016 0.388 RESID 18 (S): H 7.415 7.415 7.084 0.331 RESID 19 (F): HA 5.442 5.442 4.953 0.489 RESID 19 (F): H 8.832 8.832 8.464 0.368 RESID 20 (Y): HA 4.935 4.935 4.384 0.551 RESID 20 (Y): H 9.509 9.509 8.550 0.959 N HA C CA CB H RESID 3 (A): ----- -0.060 ----- ----- ----- 0.147 RESID 4 (G): ----- ----- ----- ----- ----- -0.403 RESID 5 (H): ----- 0.271 ----- ----- ----- -0.844 RESID 6 (V): ----- 0.179 ----- ----- ----- 0.785 RESID 7 (P): ----- -0.390 ----- ----- ----- ----- RESID 8 (E): ----- 0.110 ----- ----- ----- -0.261 RESID 9 (Y): ----- -0.258 ----- ----- ----- 0.859 RESID 10 (F): ----- -0.213 ----- ----- ----- -0.528 RESID 11 (V): ----- -0.273 ----- ----- ----- -0.227 RESID 12 (R): ----- -0.181 ----- ----- ----- -0.432 RESID 13 (G): ----- ----- ----- ----- ----- 0.875 RESID 14 (D): ----- 0.097 ----- ----- ----- -0.128 RESID 15 (F): ----- 0.047 ----- ----- ----- 0.301 RESID 16 (P): ----- -0.171 ----- ----- ----- ----- RESID 17 (I): ----- 0.160 ----- ----- ----- -0.405 RESID 18 (S): ----- 0.388 ----- ----- ----- 0.331 RESID 19 (F): ----- 0.489 ----- ----- ----- 0.368 RESID 20 (Y): ----- 0.551 ----- ----- ----- 0.959 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 22 Average Difference: -0.018 +/- 0.280 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: 0.610 ppm Count: 17 Average Difference: -0.149 +/- 0.609 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.867 1.160 RESID 3 (A): HA 4.655 4.655 4.718 -0.063 RESID 3 (A): H 8.543 8.543 8.395 0.148 RESID 4 (G): H 7.776 7.776 7.875 -0.099 RESID 5 (H): HA 4.703 4.703 4.441 0.262 RESID 5 (H): H 7.364 7.364 8.199 -0.835 RESID 6 (V): HA 4.686 4.686 4.441 0.245 RESID 6 (V): H 8.702 8.702 7.913 0.789 RESID 7 (P): HA 4.238 4.238 4.739 -0.501 RESID 8 (E): HA 4.347 4.347 4.265 0.082 RESID 8 (E): H 8.288 8.288 8.576 -0.288 RESID 9 (Y): HA 4.498 4.498 4.797 -0.299 RESID 9 (Y): H 7.476 7.476 6.662 0.814 RESID 10 (F): HA 4.795 4.795 5.049 -0.254 RESID 10 (F): H 8.093 8.093 8.327 -0.234 RESID 11 (V): HA 4.237 4.237 4.590 -0.353 RESID 11 (V): H 8.218 8.218 8.463 -0.245 RESID 12 (R): HA 4.143 4.143 4.279 -0.136 RESID 12 (R): H 8.360 8.360 8.722 -0.362 RESID 13 (G): H 8.491 8.491 7.970 0.521 RESID 14 (D): HA 4.663 4.663 4.571 0.092 RESID 14 (D): H 8.254 8.254 8.385 -0.131 RESID 15 (F): HA 4.930 4.930 4.944 -0.014 RESID 15 (F): H 8.212 8.212 7.862 0.350 RESID 16 (P): HA 4.449 4.449 4.620 -0.171 RESID 17 (I): HA 4.388 4.388 4.149 0.239 RESID 17 (I): H 7.820 7.820 8.392 -0.572 RESID 18 (S): HA 4.404 4.404 3.857 0.547 RESID 18 (S): H 7.415 7.415 7.069 0.346 RESID 19 (F): HA 5.442 5.442 4.959 0.483 RESID 19 (F): H 8.832 8.832 8.489 0.344 RESID 20 (Y): HA 4.935 4.935 4.363 0.572 RESID 20 (Y): H 9.509 9.509 8.573 0.936 N HA C CA CB H RESID 3 (A): ----- -0.063 ----- ----- ----- 0.148 RESID 4 (G): ----- ----- ----- ----- ----- -0.099 RESID 5 (H): ----- 0.262 ----- ----- ----- -0.835 RESID 6 (V): ----- 0.245 ----- ----- ----- 0.789 RESID 7 (P): ----- -0.501 ----- ----- ----- ----- RESID 8 (E): ----- 0.082 ----- ----- ----- -0.288 RESID 9 (Y): ----- -0.299 ----- ----- ----- 0.814 RESID 10 (F): ----- -0.254 ----- ----- ----- -0.234 RESID 11 (V): ----- -0.353 ----- ----- ----- -0.245 RESID 12 (R): ----- -0.136 ----- ----- ----- -0.362 RESID 13 (G): ----- ----- ----- ----- ----- 0.521 RESID 14 (D): ----- 0.092 ----- ----- ----- -0.131 RESID 15 (F): ----- -0.014 ----- ----- ----- 0.350 RESID 16 (P): ----- -0.171 ----- ----- ----- ----- RESID 17 (I): ----- 0.239 ----- ----- ----- -0.572 RESID 18 (S): ----- 0.547 ----- ----- ----- 0.346 RESID 19 (F): ----- 0.483 ----- ----- ----- 0.344 RESID 20 (Y): ----- 0.572 ----- ----- ----- 0.936 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 22 Average Difference: -0.025 +/- 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: 0.571 ppm Count: 17 Average Difference: -0.155 +/- 0.566 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.922 1.105 RESID 3 (A): HA 4.655 4.655 4.734 -0.079 RESID 3 (A): H 8.543 8.543 8.431 0.112 RESID 4 (G): H 7.776 7.776 7.991 -0.215 RESID 5 (H): HA 4.703 4.703 4.480 0.223 RESID 5 (H): H 7.364 7.364 8.384 -1.020 RESID 6 (V): HA 4.686 4.686 4.518 0.168 RESID 6 (V): H 8.702 8.702 7.939 0.763 RESID 7 (P): HA 4.238 4.238 4.703 -0.465 RESID 8 (E): HA 4.347 4.347 4.276 0.071 RESID 8 (E): H 8.288 8.288 8.595 -0.307 RESID 9 (Y): HA 4.498 4.498 4.783 -0.285 RESID 9 (Y): H 7.476 7.476 6.661 0.815 RESID 10 (F): HA 4.795 4.795 5.005 -0.210 RESID 10 (F): H 8.093 8.093 8.598 -0.505 RESID 11 (V): HA 4.237 4.237 4.504 -0.267 RESID 11 (V): H 8.218 8.218 8.400 -0.182 RESID 12 (R): HA 4.143 4.143 4.366 -0.223 RESID 12 (R): H 8.360 8.360 8.676 -0.316 RESID 13 (G): H 8.491 8.491 7.966 0.525 RESID 14 (D): HA 4.663 4.663 4.569 0.094 RESID 14 (D): H 8.254 8.254 8.383 -0.129 RESID 15 (F): HA 4.930 4.930 4.898 0.032 RESID 15 (F): H 8.212 8.212 7.935 0.277 RESID 16 (P): HA 4.449 4.449 4.578 -0.129 RESID 17 (I): HA 4.388 4.388 4.149 0.239 RESID 17 (I): H 7.820 7.820 8.524 -0.704 RESID 18 (S): HA 4.404 4.404 3.809 0.595 RESID 18 (S): H 7.415 7.415 7.065 0.350 RESID 19 (F): HA 5.442 5.442 4.949 0.493 RESID 19 (F): H 8.832 8.832 8.466 0.366 RESID 20 (Y): HA 4.935 4.935 4.384 0.551 RESID 20 (Y): H 9.509 9.509 8.600 0.909 N HA C CA CB H RESID 3 (A): ----- -0.079 ----- ----- ----- 0.112 RESID 4 (G): ----- ----- ----- ----- ----- -0.215 RESID 5 (H): ----- 0.223 ----- ----- ----- -1.020 RESID 6 (V): ----- 0.168 ----- ----- ----- 0.763 RESID 7 (P): ----- -0.465 ----- ----- ----- ----- RESID 8 (E): ----- 0.071 ----- ----- ----- -0.307 RESID 9 (Y): ----- -0.285 ----- ----- ----- 0.815 RESID 10 (F): ----- -0.210 ----- ----- ----- -0.505 RESID 11 (V): ----- -0.267 ----- ----- ----- -0.182 RESID 12 (R): ----- -0.223 ----- ----- ----- -0.316 RESID 13 (G): ----- ----- ----- ----- ----- 0.525 RESID 14 (D): ----- 0.094 ----- ----- ----- -0.129 RESID 15 (F): ----- 0.032 ----- ----- ----- 0.277 RESID 16 (P): ----- -0.129 ----- ----- ----- ----- RESID 17 (I): ----- 0.239 ----- ----- ----- -0.704 RESID 18 (S): ----- 0.595 ----- ----- ----- 0.350 RESID 19 (F): ----- 0.493 ----- ----- ----- 0.366 RESID 20 (Y): ----- 0.551 ----- ----- ----- 0.909 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 22 Average Difference: -0.004 +/- 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: 0.594 ppm Count: 17 Average Difference: -0.108 +/- 0.602 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.830 1.197 RESID 3 (A): HA 4.655 4.655 4.718 -0.063 RESID 3 (A): H 8.543 8.543 8.406 0.137 RESID 4 (G): H 7.776 7.776 8.062 -0.286 RESID 5 (H): HA 4.703 4.703 4.395 0.308 RESID 5 (H): H 7.364 7.364 8.189 -0.825 RESID 6 (V): HA 4.686 4.686 4.504 0.182 RESID 6 (V): H 8.702 8.702 7.990 0.712 RESID 7 (P): HA 4.238 4.238 4.755 -0.517 RESID 8 (E): HA 4.347 4.347 4.249 0.098 RESID 8 (E): H 8.288 8.288 8.593 -0.305 RESID 9 (Y): HA 4.498 4.498 4.782 -0.284 RESID 9 (Y): H 7.476 7.476 6.624 0.852 RESID 10 (F): HA 4.795 4.795 5.008 -0.213 RESID 10 (F): H 8.093 8.093 8.590 -0.497 RESID 11 (V): HA 4.237 4.237 4.497 -0.260 RESID 11 (V): H 8.218 8.218 8.398 -0.180 RESID 12 (R): HA 4.143 4.143 4.369 -0.226 RESID 12 (R): H 8.360 8.360 8.671 -0.311 RESID 13 (G): H 8.491 8.491 7.967 0.524 RESID 14 (D): HA 4.663 4.663 4.570 0.093 RESID 14 (D): H 8.254 8.254 8.385 -0.131 RESID 15 (F): HA 4.930 4.930 4.898 0.032 RESID 15 (F): H 8.212 8.212 7.940 0.272 RESID 16 (P): HA 4.449 4.449 4.608 -0.159 RESID 17 (I): HA 4.388 4.388 4.319 0.069 RESID 17 (I): H 7.820 7.820 8.449 -0.629 RESID 18 (S): HA 4.404 4.404 3.944 0.460 RESID 18 (S): H 7.415 7.415 7.088 0.327 RESID 19 (F): HA 5.442 5.442 4.945 0.497 RESID 19 (F): H 8.832 8.832 8.533 0.299 RESID 20 (Y): HA 4.935 4.935 4.377 0.558 RESID 20 (Y): H 9.509 9.509 8.614 0.895 N HA C CA CB H RESID 3 (A): ----- -0.063 ----- ----- ----- 0.137 RESID 4 (G): ----- ----- ----- ----- ----- -0.286 RESID 5 (H): ----- 0.308 ----- ----- ----- -0.825 RESID 6 (V): ----- 0.182 ----- ----- ----- 0.712 RESID 7 (P): ----- -0.517 ----- ----- ----- ----- RESID 8 (E): ----- 0.098 ----- ----- ----- -0.305 RESID 9 (Y): ----- -0.284 ----- ----- ----- 0.852 RESID 10 (F): ----- -0.213 ----- ----- ----- -0.497 RESID 11 (V): ----- -0.260 ----- ----- ----- -0.180 RESID 12 (R): ----- -0.226 ----- ----- ----- -0.311 RESID 13 (G): ----- ----- ----- ----- ----- 0.524 RESID 14 (D): ----- 0.093 ----- ----- ----- -0.131 RESID 15 (F): ----- 0.032 ----- ----- ----- 0.272 RESID 16 (P): ----- -0.159 ----- ----- ----- ----- RESID 17 (I): ----- 0.069 ----- ----- ----- -0.629 RESID 18 (S): ----- 0.460 ----- ----- ----- 0.327 RESID 19 (F): ----- 0.497 ----- ----- ----- 0.299 RESID 20 (Y): ----- 0.558 ----- ----- ----- 0.895 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 22 Average Difference: -0.010 +/- 0.296 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: 0.578 ppm Count: 17 Average Difference: -0.121 +/- 0.582 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.027 9.027 7.798 1.229 RESID 3 (A): HA 4.655 4.655 4.713 -0.058 RESID 3 (A): H 8.543 8.543 8.477 0.066 RESID 4 (G): H 7.776 7.776 7.998 -0.222 RESID 5 (H): HA 4.703 4.703 4.393 0.310 RESID 5 (H): H 7.364 7.364 8.107 -0.743 RESID 6 (V): HA 4.686 4.686 4.506 0.180 RESID 6 (V): H 8.702 8.702 8.026 0.676 RESID 7 (P): HA 4.238 4.238 4.747 -0.509 RESID 8 (E): HA 4.347 4.347 4.252 0.095 RESID 8 (E): H 8.288 8.288 8.588 -0.300 RESID 9 (Y): HA 4.498 4.498 4.801 -0.303 RESID 9 (Y): H 7.476 7.476 6.610 0.866 RESID 10 (F): HA 4.795 4.795 5.006 -0.211 RESID 10 (F): H 8.093 8.093 8.588 -0.495 RESID 11 (V): HA 4.237 4.237 4.549 -0.312 RESID 11 (V): H 8.218 8.218 8.327 -0.109 RESID 12 (R): HA 4.143 4.143 4.275 -0.132 RESID 12 (R): H 8.360 8.360 8.726 -0.366 RESID 13 (G): H 8.491 8.491 7.965 0.526 RESID 14 (D): HA 4.663 4.663 4.572 0.091 RESID 14 (D): H 8.254 8.254 8.387 -0.133 RESID 15 (F): HA 4.930 4.930 4.941 -0.011 RESID 15 (F): H 8.212 8.212 7.866 0.346 RESID 16 (P): HA 4.449 4.449 4.624 -0.175 RESID 17 (I): HA 4.388 4.388 4.286 0.102 RESID 17 (I): H 7.820 7.820 8.343 -0.523 RESID 18 (S): HA 4.404 4.404 4.117 0.287 RESID 18 (S): H 7.415 7.415 7.105 0.310 RESID 19 (F): HA 5.442 5.442 4.888 0.554 RESID 19 (F): H 8.832 8.832 8.389 0.443 RESID 20 (Y): HA 4.935 4.935 4.306 0.629 RESID 20 (Y): H 9.509 9.509 8.664 0.845 N HA C CA CB H RESID 3 (A): ----- -0.058 ----- ----- ----- 0.066 RESID 4 (G): ----- ----- ----- ----- ----- -0.222 RESID 5 (H): ----- 0.310 ----- ----- ----- -0.743 RESID 6 (V): ----- 0.180 ----- ----- ----- 0.676 RESID 7 (P): ----- -0.509 ----- ----- ----- ----- RESID 8 (E): ----- 0.095 ----- ----- ----- -0.300 RESID 9 (Y): ----- -0.303 ----- ----- ----- 0.866 RESID 10 (F): ----- -0.211 ----- ----- ----- -0.495 RESID 11 (V): ----- -0.312 ----- ----- ----- -0.109 RESID 12 (R): ----- -0.132 ----- ----- ----- -0.366 RESID 13 (G): ----- ----- ----- ----- ----- 0.526 RESID 14 (D): ----- 0.091 ----- ----- ----- -0.133 RESID 15 (F): ----- -0.011 ----- ----- ----- 0.346 RESID 16 (P): ----- -0.175 ----- ----- ----- ----- RESID 17 (I): ----- 0.102 ----- ----- ----- -0.523 RESID 18 (S): ----- 0.287 ----- ----- ----- 0.310 RESID 19 (F): ----- 0.554 ----- ----- ----- 0.443 RESID 20 (Y): ----- 0.629 ----- ----- ----- 0.845 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 22 Average Difference: -0.009 +/- 0.293 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: 0.569 ppm Count: 17 Average Difference: -0.142 +/- 0.568 ppm