For BMRB entry 19808: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.404 0.195 RESID 2 (K): H 9.033 9.033 8.763 0.270 RESID 3 (S): HA 4.423 4.423 4.502 -0.079 RESID 3 (S): H 8.441 8.441 8.672 -0.231 RESID 4 (G): H 8.500 8.500 7.630 0.870 RESID 5 (G): H 9.345 9.345 8.461 0.884 RESID 6 (A): HA 4.629 4.629 4.624 0.005 RESID 6 (A): H 8.091 8.091 7.494 0.597 RESID 7 (W): HA 4.678 4.678 4.984 -0.306 RESID 7 (W): H 8.744 8.744 8.675 0.069 RESID 8 (C): HA 4.434 4.434 4.577 -0.143 RESID 8 (C): H 8.998 8.998 7.995 1.003 RESID 9 (G): H 5.291 5.291 7.464 -2.173 RESID 10 (F): HA 4.741 4.741 4.424 0.317 RESID 10 (F): H 7.372 7.372 7.830 -0.458 RESID 11 (D): HA 4.947 4.947 5.054 -0.107 RESID 11 (D): H 7.401 7.401 7.128 0.273 RESID 12 (P): HA 4.359 4.359 4.209 0.150 RESID 13 (H): HA 5.031 5.031 4.886 0.145 RESID 13 (H): H 8.425 8.425 7.767 0.658 RESID 14 (G): H 7.982 7.982 7.533 0.449 RESID 15 (C): HA 4.914 4.914 4.688 0.226 RESID 15 (C): H 8.581 8.581 7.796 0.785 RESID 16 (C): HA 4.659 4.659 4.345 0.314 RESID 16 (C): H 9.591 9.591 8.785 0.806 RESID 17 (G): H 8.708 8.708 8.381 0.327 RESID 18 (N): HA 4.918 4.918 4.733 0.185 RESID 18 (N): H 8.154 8.154 8.545 -0.391 RESID 19 (C): HA 4.249 4.249 4.632 -0.383 RESID 19 (C): H 7.826 7.826 7.634 0.192 RESID 20 (G): H 8.460 8.460 8.059 0.401 RESID 21 (C): HA 4.785 4.785 4.840 -0.055 RESID 21 (C): H 8.660 8.660 8.364 0.296 RESID 22 (L): HA 4.621 4.621 4.113 0.508 RESID 22 (L): H 8.922 8.922 8.155 0.767 RESID 23 (V): HA 3.652 3.652 4.185 -0.533 RESID 23 (V): H 9.172 9.172 7.636 1.536 RESID 24 (G): H 7.462 7.462 7.224 0.238 RESID 25 (F): HA 5.445 5.445 5.364 0.081 RESID 25 (F): H 7.698 7.698 6.994 0.704 RESID 26 (C): HA 5.102 5.102 4.376 0.726 RESID 26 (C): H 8.727 8.727 8.889 -0.162 RESID 27 (Y): HA 4.916 4.916 4.892 0.024 RESID 27 (Y): H 9.615 9.615 9.065 0.550 RESID 28 (G): H 8.016 8.016 8.121 -0.105 RESID 29 (T): HA 4.342 4.342 4.484 -0.142 RESID 29 (T): H 8.291 8.291 8.052 0.239 RESID 30 (G): H 8.670 8.670 8.041 0.629 N HA C CA CB H RESID 3 (S): ----- -0.079 ----- ----- ----- -0.231 RESID 4 (G): ----- ----- ----- ----- ----- 0.870 RESID 5 (G): ----- ----- ----- ----- ----- 0.884 RESID 6 (A): ----- 0.005 ----- ----- ----- 0.597 RESID 7 (W): ----- -0.306 ----- ----- ----- 0.069 RESID 8 (C): ----- -0.143 ----- ----- ----- 1.003 RESID 9 (G): ----- ----- ----- ----- ----- -2.173 RESID 10 (F): ----- 0.317 ----- ----- ----- -0.458 RESID 11 (D): ----- -0.107 ----- ----- ----- 0.273 RESID 12 (P): ----- 0.150 ----- ----- ----- ----- RESID 13 (H): ----- 0.145 ----- ----- ----- 0.658 RESID 14 (G): ----- ----- ----- ----- ----- 0.449 RESID 15 (C): ----- 0.226 ----- ----- ----- 0.785 RESID 16 (C): ----- 0.314 ----- ----- ----- 0.806 RESID 17 (G): ----- ----- ----- ----- ----- 0.327 RESID 18 (N): ----- 0.185 ----- ----- ----- -0.391 RESID 19 (C): ----- -0.383 ----- ----- ----- 0.192 RESID 20 (G): ----- ----- ----- ----- ----- 0.401 RESID 21 (C): ----- -0.055 ----- ----- ----- 0.296 RESID 22 (L): ----- 0.508 ----- ----- ----- 0.767 RESID 23 (V): ----- -0.533 ----- ----- ----- 1.536 RESID 24 (G): ----- ----- ----- ----- ----- 0.238 RESID 25 (F): ----- 0.081 ----- ----- ----- 0.704 RESID 26 (C): ----- 0.726 ----- ----- ----- -0.162 RESID 27 (Y): ----- 0.024 ----- ----- ----- 0.550 RESID 28 (G): ----- ----- ----- ----- ----- -0.105 RESID 29 (T): ----- -0.142 ----- ----- ----- 0.239 RESID 30 (G): ----- ----- ----- ----- ----- 0.629 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 38 Average Difference: 0.002 +/- 0.365 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: 0.726 ppm Count: 28 Average Difference: -0.322 +/- 0.663 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.538 0.061 RESID 2 (K): H 9.033 9.033 8.744 0.289 RESID 3 (S): HA 4.423 4.423 4.288 0.135 RESID 3 (S): H 8.441 8.441 8.941 -0.500 RESID 4 (G): H 8.500 8.500 7.428 1.072 RESID 5 (G): H 9.345 9.345 8.353 0.992 RESID 6 (A): HA 4.629 4.629 4.604 0.025 RESID 6 (A): H 8.091 8.091 7.530 0.561 RESID 7 (W): HA 4.678 4.678 5.030 -0.352 RESID 7 (W): H 8.744 8.744 8.624 0.120 RESID 8 (C): HA 4.434 4.434 4.532 -0.098 RESID 8 (C): H 8.998 8.998 7.922 1.076 RESID 9 (G): H 5.291 5.291 7.494 -2.203 RESID 10 (F): HA 4.741 4.741 4.408 0.333 RESID 10 (F): H 7.372 7.372 7.950 -0.578 RESID 11 (D): HA 4.947 4.947 4.896 0.051 RESID 11 (D): H 7.401 7.401 7.000 0.401 RESID 12 (P): HA 4.359 4.359 4.231 0.128 RESID 13 (H): HA 5.031 5.031 4.875 0.156 RESID 13 (H): H 8.425 8.425 8.004 0.421 RESID 14 (G): H 7.982 7.982 7.453 0.529 RESID 15 (C): HA 4.914 4.914 4.676 0.238 RESID 15 (C): H 8.581 8.581 7.821 0.760 RESID 16 (C): HA 4.659 4.659 4.328 0.331 RESID 16 (C): H 9.591 9.591 8.795 0.796 RESID 17 (G): H 8.708 8.708 8.394 0.314 RESID 18 (N): HA 4.918 4.918 4.724 0.194 RESID 18 (N): H 8.154 8.154 8.546 -0.392 RESID 19 (C): HA 4.249 4.249 4.629 -0.380 RESID 19 (C): H 7.826 7.826 7.619 0.207 RESID 20 (G): H 8.460 8.460 8.063 0.397 RESID 21 (C): HA 4.785 4.785 4.879 -0.094 RESID 21 (C): H 8.660 8.660 8.516 0.144 RESID 22 (L): HA 4.621 4.621 4.175 0.446 RESID 22 (L): H 8.922 8.922 8.212 0.710 RESID 23 (V): HA 3.652 3.652 4.207 -0.555 RESID 23 (V): H 9.172 9.172 7.640 1.532 RESID 24 (G): H 7.462 7.462 7.258 0.204 RESID 25 (F): HA 5.445 5.445 5.401 0.044 RESID 25 (F): H 7.698 7.698 7.004 0.694 RESID 26 (C): HA 5.102 5.102 4.411 0.691 RESID 26 (C): H 8.727 8.727 8.868 -0.141 RESID 27 (Y): HA 4.916 4.916 4.900 0.016 RESID 27 (Y): H 9.615 9.615 9.077 0.538 RESID 28 (G): H 8.016 8.016 8.136 -0.120 RESID 29 (T): HA 4.342 4.342 4.537 -0.195 RESID 29 (T): H 8.291 8.291 7.995 0.296 RESID 30 (G): H 8.670 8.670 8.037 0.633 N HA C CA CB H RESID 3 (S): ----- 0.135 ----- ----- ----- -0.500 RESID 4 (G): ----- ----- ----- ----- ----- 1.072 RESID 5 (G): ----- ----- ----- ----- ----- 0.992 RESID 6 (A): ----- 0.025 ----- ----- ----- 0.561 RESID 7 (W): ----- -0.352 ----- ----- ----- 0.120 RESID 8 (C): ----- -0.098 ----- ----- ----- 1.076 RESID 9 (G): ----- ----- ----- ----- ----- -2.203 RESID 10 (F): ----- 0.333 ----- ----- ----- -0.578 RESID 11 (D): ----- 0.051 ----- ----- ----- 0.401 RESID 12 (P): ----- 0.128 ----- ----- ----- ----- RESID 13 (H): ----- 0.156 ----- ----- ----- 0.421 RESID 14 (G): ----- ----- ----- ----- ----- 0.529 RESID 15 (C): ----- 0.238 ----- ----- ----- 0.760 RESID 16 (C): ----- 0.331 ----- ----- ----- 0.796 RESID 17 (G): ----- ----- ----- ----- ----- 0.314 RESID 18 (N): ----- 0.194 ----- ----- ----- -0.392 RESID 19 (C): ----- -0.380 ----- ----- ----- 0.207 RESID 20 (G): ----- ----- ----- ----- ----- 0.397 RESID 21 (C): ----- -0.094 ----- ----- ----- 0.144 RESID 22 (L): ----- 0.446 ----- ----- ----- 0.710 RESID 23 (V): ----- -0.555 ----- ----- ----- 1.532 RESID 24 (G): ----- ----- ----- ----- ----- 0.204 RESID 25 (F): ----- 0.044 ----- ----- ----- 0.694 RESID 26 (C): ----- 0.691 ----- ----- ----- -0.141 RESID 27 (Y): ----- 0.016 ----- ----- ----- 0.538 RESID 28 (G): ----- ----- ----- ----- ----- -0.120 RESID 29 (T): ----- -0.195 ----- ----- ----- 0.296 RESID 30 (G): ----- ----- ----- ----- ----- 0.633 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 38 Average Difference: 0.011 +/- 0.371 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: 0.747 ppm Count: 28 Average Difference: -0.312 +/- 0.691 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.369 0.230 RESID 2 (K): H 9.033 9.033 8.509 0.524 RESID 3 (S): HA 4.423 4.423 4.566 -0.143 RESID 3 (S): H 8.441 8.441 8.467 -0.026 RESID 4 (G): H 8.500 8.500 7.607 0.893 RESID 5 (G): H 9.345 9.345 8.436 0.909 RESID 6 (A): HA 4.629 4.629 4.623 0.006 RESID 6 (A): H 8.091 8.091 7.471 0.620 RESID 7 (W): HA 4.678 4.678 4.967 -0.289 RESID 7 (W): H 8.744 8.744 8.561 0.183 RESID 8 (C): HA 4.434 4.434 4.799 -0.365 RESID 8 (C): H 8.998 8.998 8.255 0.743 RESID 9 (G): H 5.291 5.291 7.675 -2.384 RESID 10 (F): HA 4.741 4.741 4.348 0.393 RESID 10 (F): H 7.372 7.372 7.892 -0.520 RESID 11 (D): HA 4.947 4.947 4.892 0.055 RESID 11 (D): H 7.401 7.401 7.017 0.384 RESID 12 (P): HA 4.359 4.359 4.253 0.106 RESID 13 (H): HA 5.031 5.031 4.766 0.265 RESID 13 (H): H 8.425 8.425 7.892 0.533 RESID 14 (G): H 7.982 7.982 7.308 0.674 RESID 15 (C): HA 4.914 4.914 4.649 0.265 RESID 15 (C): H 8.581 8.581 8.389 0.192 RESID 16 (C): HA 4.659 4.659 4.359 0.300 RESID 16 (C): H 9.591 9.591 8.453 1.138 RESID 17 (G): H 8.708 8.708 7.693 1.015 RESID 18 (N): HA 4.918 4.918 4.716 0.202 RESID 18 (N): H 8.154 8.154 8.526 -0.372 RESID 19 (C): HA 4.249 4.249 4.651 -0.402 RESID 19 (C): H 7.826 7.826 7.565 0.261 RESID 20 (G): H 8.460 8.460 8.091 0.369 RESID 21 (C): HA 4.785 4.785 4.823 -0.038 RESID 21 (C): H 8.660 8.660 8.398 0.262 RESID 22 (L): HA 4.621 4.621 4.164 0.457 RESID 22 (L): H 8.922 8.922 8.298 0.624 RESID 23 (V): HA 3.652 3.652 4.181 -0.529 RESID 23 (V): H 9.172 9.172 7.619 1.553 RESID 24 (G): H 7.462 7.462 7.189 0.273 RESID 25 (F): HA 5.445 5.445 5.295 0.150 RESID 25 (F): H 7.698 7.698 7.319 0.379 RESID 26 (C): HA 5.102 5.102 4.382 0.720 RESID 26 (C): H 8.727 8.727 8.876 -0.149 RESID 27 (Y): HA 4.916 4.916 4.901 0.015 RESID 27 (Y): H 9.615 9.615 9.136 0.479 RESID 28 (G): H 8.016 8.016 8.083 -0.067 RESID 29 (T): HA 4.342 4.342 4.544 -0.202 RESID 29 (T): H 8.291 8.291 8.011 0.280 RESID 30 (G): H 8.670 8.670 8.033 0.637 N HA C CA CB H RESID 3 (S): ----- -0.143 ----- ----- ----- -0.026 RESID 4 (G): ----- ----- ----- ----- ----- 0.893 RESID 5 (G): ----- ----- ----- ----- ----- 0.909 RESID 6 (A): ----- 0.006 ----- ----- ----- 0.620 RESID 7 (W): ----- -0.289 ----- ----- ----- 0.183 RESID 8 (C): ----- -0.365 ----- ----- ----- 0.743 RESID 9 (G): ----- ----- ----- ----- ----- -2.384 RESID 10 (F): ----- 0.393 ----- ----- ----- -0.520 RESID 11 (D): ----- 0.055 ----- ----- ----- 0.384 RESID 12 (P): ----- 0.106 ----- ----- ----- ----- RESID 13 (H): ----- 0.265 ----- ----- ----- 0.533 RESID 14 (G): ----- ----- ----- ----- ----- 0.674 RESID 15 (C): ----- 0.265 ----- ----- ----- 0.192 RESID 16 (C): ----- 0.300 ----- ----- ----- 1.138 RESID 17 (G): ----- ----- ----- ----- ----- 1.015 RESID 18 (N): ----- 0.202 ----- ----- ----- -0.372 RESID 19 (C): ----- -0.402 ----- ----- ----- 0.261 RESID 20 (G): ----- ----- ----- ----- ----- 0.369 RESID 21 (C): ----- -0.038 ----- ----- ----- 0.262 RESID 22 (L): ----- 0.457 ----- ----- ----- 0.624 RESID 23 (V): ----- -0.529 ----- ----- ----- 1.553 RESID 24 (G): ----- ----- ----- ----- ----- 0.273 RESID 25 (F): ----- 0.150 ----- ----- ----- 0.379 RESID 26 (C): ----- 0.720 ----- ----- ----- -0.149 RESID 27 (Y): ----- 0.015 ----- ----- ----- 0.479 RESID 28 (G): ----- ----- ----- ----- ----- -0.067 RESID 29 (T): ----- -0.202 ----- ----- ----- 0.280 RESID 30 (G): ----- ----- ----- ----- ----- 0.637 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 38 Average Difference: -0.006 +/- 0.377 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: 0.762 ppm Count: 28 Average Difference: -0.336 +/- 0.696 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.502 0.097 RESID 2 (K): H 9.033 9.033 8.692 0.341 RESID 3 (S): HA 4.423 4.423 4.460 -0.037 RESID 3 (S): H 8.441 8.441 8.774 -0.333 RESID 4 (G): H 8.500 8.500 7.408 1.092 RESID 5 (G): H 9.345 9.345 8.538 0.807 RESID 6 (A): HA 4.629 4.629 4.585 0.044 RESID 6 (A): H 8.091 8.091 7.411 0.680 RESID 7 (W): HA 4.678 4.678 5.043 -0.365 RESID 7 (W): H 8.744 8.744 8.679 0.065 RESID 8 (C): HA 4.434 4.434 4.671 -0.237 RESID 8 (C): H 8.998 8.998 8.468 0.530 RESID 9 (G): H 5.291 5.291 7.519 -2.228 RESID 10 (F): HA 4.741 4.741 4.459 0.282 RESID 10 (F): H 7.372 7.372 8.000 -0.628 RESID 11 (D): HA 4.947 4.947 5.046 -0.099 RESID 11 (D): H 7.401 7.401 6.955 0.446 RESID 12 (P): HA 4.359 4.359 4.200 0.159 RESID 13 (H): HA 5.031 5.031 4.831 0.200 RESID 13 (H): H 8.425 8.425 8.022 0.403 RESID 14 (G): H 7.982 7.982 7.517 0.465 RESID 15 (C): HA 4.914 4.914 4.656 0.258 RESID 15 (C): H 8.581 8.581 7.747 0.834 RESID 16 (C): HA 4.659 4.659 4.337 0.322 RESID 16 (C): H 9.591 9.591 8.793 0.798 RESID 17 (G): H 8.708 8.708 7.731 0.977 RESID 18 (N): HA 4.918 4.918 4.684 0.234 RESID 18 (N): H 8.154 8.154 8.400 -0.246 RESID 19 (C): HA 4.249 4.249 4.640 -0.391 RESID 19 (C): H 7.826 7.826 7.991 -0.165 RESID 20 (G): H 8.460 8.460 8.362 0.098 RESID 21 (C): HA 4.785 4.785 4.706 0.079 RESID 21 (C): H 8.660 8.660 8.311 0.349 RESID 22 (L): HA 4.621 4.621 4.115 0.506 RESID 22 (L): H 8.922 8.922 8.130 0.792 RESID 23 (V): HA 3.652 3.652 4.110 -0.458 RESID 23 (V): H 9.172 9.172 7.592 1.580 RESID 24 (G): H 7.462 7.462 7.025 0.437 RESID 25 (F): HA 5.445 5.445 5.340 0.105 RESID 25 (F): H 7.698 7.698 6.846 0.852 RESID 26 (C): HA 5.102 5.102 4.312 0.790 RESID 26 (C): H 8.727 8.727 8.869 -0.142 RESID 27 (Y): HA 4.916 4.916 4.696 0.220 RESID 27 (Y): H 9.615 9.615 8.372 1.243 RESID 28 (G): H 8.016 8.016 8.014 0.002 RESID 29 (T): HA 4.342 4.342 4.414 -0.072 RESID 29 (T): H 8.291 8.291 8.162 0.129 RESID 30 (G): H 8.670 8.670 8.354 0.316 N HA C CA CB H RESID 3 (S): ----- -0.037 ----- ----- ----- -0.333 RESID 4 (G): ----- ----- ----- ----- ----- 1.092 RESID 5 (G): ----- ----- ----- ----- ----- 0.807 RESID 6 (A): ----- 0.044 ----- ----- ----- 0.680 RESID 7 (W): ----- -0.365 ----- ----- ----- 0.065 RESID 8 (C): ----- -0.237 ----- ----- ----- 0.530 RESID 9 (G): ----- ----- ----- ----- ----- -2.228 RESID 10 (F): ----- 0.282 ----- ----- ----- -0.628 RESID 11 (D): ----- -0.099 ----- ----- ----- 0.446 RESID 12 (P): ----- 0.159 ----- ----- ----- ----- RESID 13 (H): ----- 0.200 ----- ----- ----- 0.403 RESID 14 (G): ----- ----- ----- ----- ----- 0.465 RESID 15 (C): ----- 0.258 ----- ----- ----- 0.834 RESID 16 (C): ----- 0.322 ----- ----- ----- 0.798 RESID 17 (G): ----- ----- ----- ----- ----- 0.977 RESID 18 (N): ----- 0.234 ----- ----- ----- -0.246 RESID 19 (C): ----- -0.391 ----- ----- ----- -0.165 RESID 20 (G): ----- ----- ----- ----- ----- 0.098 RESID 21 (C): ----- 0.079 ----- ----- ----- 0.349 RESID 22 (L): ----- 0.506 ----- ----- ----- 0.792 RESID 23 (V): ----- -0.458 ----- ----- ----- 1.580 RESID 24 (G): ----- ----- ----- ----- ----- 0.437 RESID 25 (F): ----- 0.105 ----- ----- ----- 0.852 RESID 26 (C): ----- 0.790 ----- ----- ----- -0.142 RESID 27 (Y): ----- 0.220 ----- ----- ----- 1.243 RESID 28 (G): ----- ----- ----- ----- ----- 0.002 RESID 29 (T): ----- -0.072 ----- ----- ----- 0.129 RESID 30 (G): ----- ----- ----- ----- ----- 0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 38 Average Difference: -0.008 +/- 0.369 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: 0.779 ppm Count: 28 Average Difference: -0.339 +/- 0.714 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.431 0.168 RESID 2 (K): H 9.033 9.033 8.510 0.523 RESID 3 (S): HA 4.423 4.423 4.589 -0.166 RESID 3 (S): H 8.441 8.441 8.491 -0.050 RESID 4 (G): H 8.500 8.500 7.640 0.860 RESID 5 (G): H 9.345 9.345 8.384 0.961 RESID 6 (A): HA 4.629 4.629 4.745 -0.116 RESID 6 (A): H 8.091 8.091 7.670 0.421 RESID 7 (W): HA 4.678 4.678 4.866 -0.188 RESID 7 (W): H 8.744 8.744 8.696 0.048 RESID 8 (C): HA 4.434 4.434 4.970 -0.536 RESID 8 (C): H 8.998 8.998 8.039 0.959 RESID 9 (G): H 5.291 5.291 7.706 -2.415 RESID 10 (F): HA 4.741 4.741 4.457 0.284 RESID 10 (F): H 7.372 7.372 7.876 -0.504 RESID 11 (D): HA 4.947 4.947 5.019 -0.072 RESID 11 (D): H 7.401 7.401 7.008 0.393 RESID 12 (P): HA 4.359 4.359 4.282 0.077 RESID 13 (H): HA 5.031 5.031 4.734 0.297 RESID 13 (H): H 8.425 8.425 7.868 0.557 RESID 14 (G): H 7.982 7.982 7.465 0.517 RESID 15 (C): HA 4.914 4.914 4.172 0.742 RESID 15 (C): H 8.581 8.581 7.979 0.602 RESID 16 (C): HA 4.659 4.659 4.489 0.170 RESID 16 (C): H 9.591 9.591 8.627 0.964 RESID 17 (G): H 8.708 8.708 7.802 0.906 RESID 18 (N): HA 4.918 4.918 4.660 0.258 RESID 18 (N): H 8.154 8.154 8.468 -0.314 RESID 19 (C): HA 4.249 4.249 4.698 -0.449 RESID 19 (C): H 7.826 7.826 7.596 0.230 RESID 20 (G): H 8.460 8.460 8.245 0.215 RESID 21 (C): HA 4.785 4.785 4.804 -0.019 RESID 21 (C): H 8.660 8.660 8.366 0.294 RESID 22 (L): HA 4.621 4.621 4.201 0.420 RESID 22 (L): H 8.922 8.922 8.146 0.776 RESID 23 (V): HA 3.652 3.652 4.174 -0.522 RESID 23 (V): H 9.172 9.172 7.584 1.588 RESID 24 (G): H 7.462 7.462 7.211 0.251 RESID 25 (F): HA 5.445 5.445 5.187 0.258 RESID 25 (F): H 7.698 7.698 7.312 0.386 RESID 26 (C): HA 5.102 5.102 4.373 0.729 RESID 26 (C): H 8.727 8.727 8.781 -0.054 RESID 27 (Y): HA 4.916 4.916 4.876 0.040 RESID 27 (Y): H 9.615 9.615 8.992 0.623 RESID 28 (G): H 8.016 8.016 8.078 -0.062 RESID 29 (T): HA 4.342 4.342 4.459 -0.117 RESID 29 (T): H 8.291 8.291 8.085 0.206 RESID 30 (G): H 8.670 8.670 7.908 0.762 N HA C CA CB H RESID 3 (S): ----- -0.166 ----- ----- ----- -0.050 RESID 4 (G): ----- ----- ----- ----- ----- 0.860 RESID 5 (G): ----- ----- ----- ----- ----- 0.961 RESID 6 (A): ----- -0.116 ----- ----- ----- 0.421 RESID 7 (W): ----- -0.188 ----- ----- ----- 0.048 RESID 8 (C): ----- -0.536 ----- ----- ----- 0.959 RESID 9 (G): ----- ----- ----- ----- ----- -2.415 RESID 10 (F): ----- 0.284 ----- ----- ----- -0.504 RESID 11 (D): ----- -0.072 ----- ----- ----- 0.393 RESID 12 (P): ----- 0.077 ----- ----- ----- ----- RESID 13 (H): ----- 0.297 ----- ----- ----- 0.557 RESID 14 (G): ----- ----- ----- ----- ----- 0.517 RESID 15 (C): ----- 0.742 ----- ----- ----- 0.602 RESID 16 (C): ----- 0.170 ----- ----- ----- 0.964 RESID 17 (G): ----- ----- ----- ----- ----- 0.906 RESID 18 (N): ----- 0.258 ----- ----- ----- -0.314 RESID 19 (C): ----- -0.449 ----- ----- ----- 0.230 RESID 20 (G): ----- ----- ----- ----- ----- 0.215 RESID 21 (C): ----- -0.019 ----- ----- ----- 0.294 RESID 22 (L): ----- 0.420 ----- ----- ----- 0.776 RESID 23 (V): ----- -0.522 ----- ----- ----- 1.588 RESID 24 (G): ----- ----- ----- ----- ----- 0.251 RESID 25 (F): ----- 0.258 ----- ----- ----- 0.386 RESID 26 (C): ----- 0.729 ----- ----- ----- -0.054 RESID 27 (Y): ----- 0.040 ----- ----- ----- 0.623 RESID 28 (G): ----- ----- ----- ----- ----- -0.062 RESID 29 (T): ----- -0.117 ----- ----- ----- 0.206 RESID 30 (G): ----- ----- ----- ----- ----- 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: 0.404 ppm Count: 38 Average Difference: -0.020 +/- 0.409 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: 0.770 ppm Count: 28 Average Difference: -0.344 +/- 0.701 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.569 0.030 RESID 2 (K): H 9.033 9.033 8.695 0.338 RESID 3 (S): HA 4.423 4.423 4.508 -0.085 RESID 3 (S): H 8.441 8.441 8.685 -0.244 RESID 4 (G): H 8.500 8.500 7.590 0.910 RESID 5 (G): H 9.345 9.345 8.580 0.765 RESID 6 (A): HA 4.629 4.629 4.570 0.059 RESID 6 (A): H 8.091 8.091 7.518 0.573 RESID 7 (W): HA 4.678 4.678 4.921 -0.243 RESID 7 (W): H 8.744 8.744 8.812 -0.068 RESID 8 (C): HA 4.434 4.434 4.667 -0.233 RESID 8 (C): H 8.998 8.998 8.488 0.510 RESID 9 (G): H 5.291 5.291 7.523 -2.232 RESID 10 (F): HA 4.741 4.741 4.299 0.442 RESID 10 (F): H 7.372 7.372 7.909 -0.537 RESID 11 (D): HA 4.947 4.947 4.780 0.167 RESID 11 (D): H 7.401 7.401 6.953 0.448 RESID 12 (P): HA 4.359 4.359 4.251 0.108 RESID 13 (H): HA 5.031 5.031 4.902 0.129 RESID 13 (H): H 8.425 8.425 7.508 0.917 RESID 14 (G): H 7.982 7.982 7.339 0.643 RESID 15 (C): HA 4.914 4.914 4.632 0.282 RESID 15 (C): H 8.581 8.581 7.704 0.877 RESID 16 (C): HA 4.659 4.659 4.470 0.189 RESID 16 (C): H 9.591 9.591 8.835 0.756 RESID 17 (G): H 8.708 8.708 7.526 1.182 RESID 18 (N): HA 4.918 4.918 4.737 0.181 RESID 18 (N): H 8.154 8.154 8.534 -0.380 RESID 19 (C): HA 4.249 4.249 4.644 -0.395 RESID 19 (C): H 7.826 7.826 7.566 0.260 RESID 20 (G): H 8.460 8.460 8.256 0.204 RESID 21 (C): HA 4.785 4.785 4.800 -0.015 RESID 21 (C): H 8.660 8.660 8.347 0.313 RESID 22 (L): HA 4.621 4.621 4.133 0.488 RESID 22 (L): H 8.922 8.922 7.960 0.962 RESID 23 (V): HA 3.652 3.652 4.195 -0.543 RESID 23 (V): H 9.172 9.172 7.619 1.553 RESID 24 (G): H 7.462 7.462 7.846 -0.384 RESID 25 (F): HA 5.445 5.445 5.169 0.276 RESID 25 (F): H 7.698 7.698 6.806 0.892 RESID 26 (C): HA 5.102 5.102 4.377 0.725 RESID 26 (C): H 8.727 8.727 8.829 -0.102 RESID 27 (Y): HA 4.916 4.916 5.016 -0.100 RESID 27 (Y): H 9.615 9.615 9.133 0.482 RESID 28 (G): H 8.016 8.016 8.144 -0.128 RESID 29 (T): HA 4.342 4.342 4.472 -0.130 RESID 29 (T): H 8.291 8.291 8.087 0.204 RESID 30 (G): H 8.670 8.670 8.079 0.591 N HA C CA CB H RESID 3 (S): ----- -0.085 ----- ----- ----- -0.244 RESID 4 (G): ----- ----- ----- ----- ----- 0.910 RESID 5 (G): ----- ----- ----- ----- ----- 0.765 RESID 6 (A): ----- 0.059 ----- ----- ----- 0.573 RESID 7 (W): ----- -0.243 ----- ----- ----- -0.068 RESID 8 (C): ----- -0.233 ----- ----- ----- 0.510 RESID 9 (G): ----- ----- ----- ----- ----- -2.232 RESID 10 (F): ----- 0.442 ----- ----- ----- -0.537 RESID 11 (D): ----- 0.167 ----- ----- ----- 0.448 RESID 12 (P): ----- 0.108 ----- ----- ----- ----- RESID 13 (H): ----- 0.129 ----- ----- ----- 0.917 RESID 14 (G): ----- ----- ----- ----- ----- 0.643 RESID 15 (C): ----- 0.282 ----- ----- ----- 0.877 RESID 16 (C): ----- 0.189 ----- ----- ----- 0.756 RESID 17 (G): ----- ----- ----- ----- ----- 1.182 RESID 18 (N): ----- 0.181 ----- ----- ----- -0.380 RESID 19 (C): ----- -0.395 ----- ----- ----- 0.260 RESID 20 (G): ----- ----- ----- ----- ----- 0.204 RESID 21 (C): ----- -0.015 ----- ----- ----- 0.313 RESID 22 (L): ----- 0.488 ----- ----- ----- 0.962 RESID 23 (V): ----- -0.543 ----- ----- ----- 1.553 RESID 24 (G): ----- ----- ----- ----- ----- -0.384 RESID 25 (F): ----- 0.276 ----- ----- ----- 0.892 RESID 26 (C): ----- 0.725 ----- ----- ----- -0.102 RESID 27 (Y): ----- -0.100 ----- ----- ----- 0.482 RESID 28 (G): ----- ----- ----- ----- ----- -0.128 RESID 29 (T): ----- -0.130 ----- ----- ----- 0.204 RESID 30 (G): ----- ----- ----- ----- ----- 0.591 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 38 Average Difference: 0.002 +/- 0.374 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: 0.778 ppm Count: 28 Average Difference: -0.332 +/- 0.716 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.385 0.214 RESID 2 (K): H 9.033 9.033 8.517 0.516 RESID 3 (S): HA 4.423 4.423 4.604 -0.181 RESID 3 (S): H 8.441 8.441 8.527 -0.086 RESID 4 (G): H 8.500 8.500 7.633 0.867 RESID 5 (G): H 9.345 9.345 8.388 0.957 RESID 6 (A): HA 4.629 4.629 4.739 -0.111 RESID 6 (A): H 8.091 8.091 7.683 0.408 RESID 7 (W): HA 4.678 4.678 4.821 -0.143 RESID 7 (W): H 8.744 8.744 8.583 0.161 RESID 8 (C): HA 4.434 4.434 4.977 -0.543 RESID 8 (C): H 8.998 8.998 8.249 0.749 RESID 9 (G): H 5.291 5.291 7.662 -2.371 RESID 10 (F): HA 4.741 4.741 4.430 0.311 RESID 10 (F): H 7.372 7.372 7.908 -0.536 RESID 11 (D): HA 4.947 4.947 4.707 0.240 RESID 11 (D): H 7.401 7.401 6.819 0.582 RESID 12 (P): HA 4.359 4.359 4.206 0.153 RESID 13 (H): HA 5.031 5.031 4.751 0.280 RESID 13 (H): H 8.425 8.425 7.213 1.212 RESID 14 (G): H 7.982 7.982 7.370 0.612 RESID 15 (C): HA 4.914 4.914 4.180 0.734 RESID 15 (C): H 8.581 8.581 7.984 0.597 RESID 16 (C): HA 4.659 4.659 4.454 0.205 RESID 16 (C): H 9.591 9.591 8.769 0.822 RESID 17 (G): H 8.708 8.708 7.881 0.827 RESID 18 (N): HA 4.918 4.918 4.662 0.256 RESID 18 (N): H 8.154 8.154 8.460 -0.306 RESID 19 (C): HA 4.249 4.249 4.652 -0.403 RESID 19 (C): H 7.826 7.826 7.594 0.232 RESID 20 (G): H 8.460 8.460 8.245 0.215 RESID 21 (C): HA 4.785 4.785 4.771 0.014 RESID 21 (C): H 8.660 8.660 8.373 0.287 RESID 22 (L): HA 4.621 4.621 4.220 0.401 RESID 22 (L): H 8.922 8.922 8.163 0.759 RESID 23 (V): HA 3.652 3.652 4.163 -0.511 RESID 23 (V): H 9.172 9.172 7.554 1.618 RESID 24 (G): H 7.462 7.462 7.199 0.263 RESID 25 (F): HA 5.445 5.445 5.201 0.244 RESID 25 (F): H 7.698 7.698 7.305 0.393 RESID 26 (C): HA 5.102 5.102 4.344 0.758 RESID 26 (C): H 8.727 8.727 8.766 -0.039 RESID 27 (Y): HA 4.916 4.916 4.856 0.060 RESID 27 (Y): H 9.615 9.615 8.841 0.774 RESID 28 (G): H 8.016 8.016 7.973 0.043 RESID 29 (T): HA 4.342 4.342 4.528 -0.186 RESID 29 (T): H 8.291 8.291 8.072 0.219 RESID 30 (G): H 8.670 8.670 7.966 0.704 N HA C CA CB H RESID 3 (S): ----- -0.181 ----- ----- ----- -0.086 RESID 4 (G): ----- ----- ----- ----- ----- 0.867 RESID 5 (G): ----- ----- ----- ----- ----- 0.957 RESID 6 (A): ----- -0.111 ----- ----- ----- 0.408 RESID 7 (W): ----- -0.143 ----- ----- ----- 0.161 RESID 8 (C): ----- -0.543 ----- ----- ----- 0.749 RESID 9 (G): ----- ----- ----- ----- ----- -2.371 RESID 10 (F): ----- 0.311 ----- ----- ----- -0.536 RESID 11 (D): ----- 0.240 ----- ----- ----- 0.582 RESID 12 (P): ----- 0.153 ----- ----- ----- ----- RESID 13 (H): ----- 0.280 ----- ----- ----- 1.212 RESID 14 (G): ----- ----- ----- ----- ----- 0.612 RESID 15 (C): ----- 0.734 ----- ----- ----- 0.597 RESID 16 (C): ----- 0.205 ----- ----- ----- 0.822 RESID 17 (G): ----- ----- ----- ----- ----- 0.827 RESID 18 (N): ----- 0.256 ----- ----- ----- -0.306 RESID 19 (C): ----- -0.403 ----- ----- ----- 0.232 RESID 20 (G): ----- ----- ----- ----- ----- 0.215 RESID 21 (C): ----- 0.014 ----- ----- ----- 0.287 RESID 22 (L): ----- 0.401 ----- ----- ----- 0.759 RESID 23 (V): ----- -0.511 ----- ----- ----- 1.618 RESID 24 (G): ----- ----- ----- ----- ----- 0.263 RESID 25 (F): ----- 0.244 ----- ----- ----- 0.393 RESID 26 (C): ----- 0.758 ----- ----- ----- -0.039 RESID 27 (Y): ----- 0.060 ----- ----- ----- 0.774 RESID 28 (G): ----- ----- ----- ----- ----- 0.043 RESID 29 (T): ----- -0.186 ----- ----- ----- 0.219 RESID 30 (G): ----- ----- ----- ----- ----- 0.704 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: 38 Average Difference: -0.024 +/- 0.411 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: 0.787 ppm Count: 28 Average Difference: -0.374 +/- 0.705 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.429 0.170 RESID 2 (K): H 9.033 9.033 8.501 0.532 RESID 3 (S): HA 4.423 4.423 4.601 -0.178 RESID 3 (S): H 8.441 8.441 8.503 -0.062 RESID 4 (G): H 8.500 8.500 7.626 0.874 RESID 5 (G): H 9.345 9.345 8.537 0.808 RESID 6 (A): HA 4.629 4.629 4.720 -0.091 RESID 6 (A): H 8.091 8.091 7.740 0.351 RESID 7 (W): HA 4.678 4.678 4.849 -0.171 RESID 7 (W): H 8.744 8.744 8.703 0.041 RESID 8 (C): HA 4.434 4.434 4.862 -0.428 RESID 8 (C): H 8.998 8.998 8.027 0.971 RESID 9 (G): H 5.291 5.291 7.779 -2.488 RESID 10 (F): HA 4.741 4.741 4.393 0.348 RESID 10 (F): H 7.372 7.372 7.902 -0.530 RESID 11 (D): HA 4.947 4.947 4.708 0.239 RESID 11 (D): H 7.401 7.401 6.799 0.602 RESID 12 (P): HA 4.359 4.359 4.180 0.179 RESID 13 (H): HA 5.031 5.031 4.655 0.376 RESID 13 (H): H 8.425 8.425 7.370 1.055 RESID 14 (G): H 7.982 7.982 7.388 0.594 RESID 15 (C): HA 4.914 4.914 4.195 0.719 RESID 15 (C): H 8.581 8.581 8.030 0.551 RESID 16 (C): HA 4.659 4.659 4.563 0.096 RESID 16 (C): H 9.591 9.591 8.664 0.927 RESID 17 (G): H 8.708 8.708 7.785 0.923 RESID 18 (N): HA 4.918 4.918 4.639 0.279 RESID 18 (N): H 8.154 8.154 8.415 -0.261 RESID 19 (C): HA 4.249 4.249 4.714 -0.465 RESID 19 (C): H 7.826 7.826 7.894 -0.068 RESID 20 (G): H 8.460 8.460 8.081 0.379 RESID 21 (C): HA 4.785 4.785 4.790 -0.005 RESID 21 (C): H 8.660 8.660 8.359 0.301 RESID 22 (L): HA 4.621 4.621 4.211 0.410 RESID 22 (L): H 8.922 8.922 8.206 0.716 RESID 23 (V): HA 3.652 3.652 4.141 -0.489 RESID 23 (V): H 9.172 9.172 7.600 1.572 RESID 24 (G): H 7.462 7.462 7.220 0.242 RESID 25 (F): HA 5.445 5.445 5.081 0.364 RESID 25 (F): H 7.698 7.698 7.339 0.359 RESID 26 (C): HA 5.102 5.102 4.429 0.673 RESID 26 (C): H 8.727 8.727 8.784 -0.057 RESID 27 (Y): HA 4.916 4.916 4.929 -0.013 RESID 27 (Y): H 9.615 9.615 8.851 0.764 RESID 28 (G): H 8.016 8.016 8.042 -0.026 RESID 29 (T): HA 4.342 4.342 4.403 -0.061 RESID 29 (T): H 8.291 8.291 8.224 0.067 RESID 30 (G): H 8.670 8.670 7.899 0.771 N HA C CA CB H RESID 3 (S): ----- -0.178 ----- ----- ----- -0.062 RESID 4 (G): ----- ----- ----- ----- ----- 0.874 RESID 5 (G): ----- ----- ----- ----- ----- 0.808 RESID 6 (A): ----- -0.091 ----- ----- ----- 0.351 RESID 7 (W): ----- -0.171 ----- ----- ----- 0.041 RESID 8 (C): ----- -0.428 ----- ----- ----- 0.971 RESID 9 (G): ----- ----- ----- ----- ----- -2.488 RESID 10 (F): ----- 0.348 ----- ----- ----- -0.530 RESID 11 (D): ----- 0.239 ----- ----- ----- 0.602 RESID 12 (P): ----- 0.179 ----- ----- ----- ----- RESID 13 (H): ----- 0.376 ----- ----- ----- 1.055 RESID 14 (G): ----- ----- ----- ----- ----- 0.594 RESID 15 (C): ----- 0.719 ----- ----- ----- 0.551 RESID 16 (C): ----- 0.096 ----- ----- ----- 0.927 RESID 17 (G): ----- ----- ----- ----- ----- 0.923 RESID 18 (N): ----- 0.279 ----- ----- ----- -0.261 RESID 19 (C): ----- -0.465 ----- ----- ----- -0.068 RESID 20 (G): ----- ----- ----- ----- ----- 0.379 RESID 21 (C): ----- -0.005 ----- ----- ----- 0.301 RESID 22 (L): ----- 0.410 ----- ----- ----- 0.716 RESID 23 (V): ----- -0.489 ----- ----- ----- 1.572 RESID 24 (G): ----- ----- ----- ----- ----- 0.242 RESID 25 (F): ----- 0.364 ----- ----- ----- 0.359 RESID 26 (C): ----- 0.673 ----- ----- ----- -0.057 RESID 27 (Y): ----- -0.013 ----- ----- ----- 0.764 RESID 28 (G): ----- ----- ----- ----- ----- -0.026 RESID 29 (T): ----- -0.061 ----- ----- ----- 0.067 RESID 30 (G): ----- ----- ----- ----- ----- 0.771 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: 38 Average Difference: -0.021 +/- 0.400 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: 0.796 ppm Count: 28 Average Difference: -0.354 +/- 0.726 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.442 0.157 RESID 2 (K): H 9.033 9.033 8.722 0.311 RESID 3 (S): HA 4.423 4.423 4.571 -0.148 RESID 3 (S): H 8.441 8.441 8.632 -0.191 RESID 4 (G): H 8.500 8.500 7.413 1.087 RESID 5 (G): H 9.345 9.345 8.306 1.039 RESID 6 (A): HA 4.629 4.629 4.586 0.043 RESID 6 (A): H 8.091 8.091 7.706 0.385 RESID 7 (W): HA 4.678 4.678 4.845 -0.167 RESID 7 (W): H 8.744 8.744 8.818 -0.074 RESID 8 (C): HA 4.434 4.434 4.795 -0.361 RESID 8 (C): H 8.998 8.998 8.284 0.714 RESID 9 (G): H 5.291 5.291 7.701 -2.410 RESID 10 (F): HA 4.741 4.741 4.336 0.405 RESID 10 (F): H 7.372 7.372 8.195 -0.823 RESID 11 (D): HA 4.947 4.947 4.859 0.088 RESID 11 (D): H 7.401 7.401 6.656 0.745 RESID 12 (P): HA 4.359 4.359 4.232 0.127 RESID 13 (H): HA 5.031 5.031 4.924 0.107 RESID 13 (H): H 8.425 8.425 7.587 0.838 RESID 14 (G): H 7.982 7.982 7.492 0.490 RESID 15 (C): HA 4.914 4.914 4.733 0.181 RESID 15 (C): H 8.581 8.581 7.614 0.967 RESID 16 (C): HA 4.659 4.659 4.314 0.345 RESID 16 (C): H 9.591 9.591 8.956 0.635 RESID 17 (G): H 8.708 8.708 7.942 0.766 RESID 18 (N): HA 4.918 4.918 4.671 0.247 RESID 18 (N): H 8.154 8.154 8.441 -0.287 RESID 19 (C): HA 4.249 4.249 4.643 -0.394 RESID 19 (C): H 7.826 7.826 7.629 0.197 RESID 20 (G): H 8.460 8.460 8.460 0.000 RESID 21 (C): HA 4.785 4.785 4.721 0.064 RESID 21 (C): H 8.660 8.660 8.107 0.553 RESID 22 (L): HA 4.621 4.621 4.073 0.548 RESID 22 (L): H 8.922 8.922 7.942 0.980 RESID 23 (V): HA 3.652 3.652 4.120 -0.468 RESID 23 (V): H 9.172 9.172 7.739 1.433 RESID 24 (G): H 7.462 7.462 7.766 -0.304 RESID 25 (F): HA 5.445 5.445 5.156 0.289 RESID 25 (F): H 7.698 7.698 7.041 0.657 RESID 26 (C): HA 5.102 5.102 4.333 0.769 RESID 26 (C): H 8.727 8.727 8.703 0.024 RESID 27 (Y): HA 4.916 4.916 4.662 0.254 RESID 27 (Y): H 9.615 9.615 8.230 1.385 RESID 28 (G): H 8.016 8.016 7.724 0.292 RESID 29 (T): HA 4.342 4.342 4.484 -0.142 RESID 29 (T): H 8.291 8.291 8.214 0.077 RESID 30 (G): H 8.670 8.670 8.234 0.436 N HA C CA CB H RESID 3 (S): ----- -0.148 ----- ----- ----- -0.191 RESID 4 (G): ----- ----- ----- ----- ----- 1.087 RESID 5 (G): ----- ----- ----- ----- ----- 1.039 RESID 6 (A): ----- 0.043 ----- ----- ----- 0.385 RESID 7 (W): ----- -0.167 ----- ----- ----- -0.074 RESID 8 (C): ----- -0.361 ----- ----- ----- 0.714 RESID 9 (G): ----- ----- ----- ----- ----- -2.410 RESID 10 (F): ----- 0.405 ----- ----- ----- -0.823 RESID 11 (D): ----- 0.088 ----- ----- ----- 0.745 RESID 12 (P): ----- 0.127 ----- ----- ----- ----- RESID 13 (H): ----- 0.107 ----- ----- ----- 0.838 RESID 14 (G): ----- ----- ----- ----- ----- 0.490 RESID 15 (C): ----- 0.181 ----- ----- ----- 0.967 RESID 16 (C): ----- 0.345 ----- ----- ----- 0.635 RESID 17 (G): ----- ----- ----- ----- ----- 0.766 RESID 18 (N): ----- 0.247 ----- ----- ----- -0.287 RESID 19 (C): ----- -0.394 ----- ----- ----- 0.197 RESID 20 (G): ----- ----- ----- ----- ----- 0.000 RESID 21 (C): ----- 0.064 ----- ----- ----- 0.553 RESID 22 (L): ----- 0.548 ----- ----- ----- 0.980 RESID 23 (V): ----- -0.468 ----- ----- ----- 1.433 RESID 24 (G): ----- ----- ----- ----- ----- -0.304 RESID 25 (F): ----- 0.289 ----- ----- ----- 0.657 RESID 26 (C): ----- 0.769 ----- ----- ----- 0.024 RESID 27 (Y): ----- 0.254 ----- ----- ----- 1.385 RESID 28 (G): ----- ----- ----- ----- ----- 0.292 RESID 29 (T): ----- -0.142 ----- ----- ----- 0.077 RESID 30 (G): ----- ----- ----- ----- ----- 0.436 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 38 Average Difference: -0.036 +/- 0.373 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: 0.827 ppm Count: 28 Average Difference: -0.354 +/- 0.761 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.599 4.599 4.480 0.119 RESID 2 (K): H 9.033 9.033 8.453 0.580 RESID 3 (S): HA 4.423 4.423 4.536 -0.113 RESID 3 (S): H 8.441 8.441 8.320 0.121 RESID 4 (G): H 8.500 8.500 7.442 1.058 RESID 5 (G): H 9.345 9.345 8.311 1.034 RESID 6 (A): HA 4.629 4.629 4.691 -0.062 RESID 6 (A): H 8.091 8.091 7.719 0.372 RESID 7 (W): HA 4.678 4.678 4.820 -0.142 RESID 7 (W): H 8.744 8.744 8.742 0.002 RESID 8 (C): HA 4.434 4.434 4.628 -0.194 RESID 8 (C): H 8.998 8.998 8.062 0.936 RESID 9 (G): H 5.291 5.291 7.518 -2.227 RESID 10 (F): HA 4.741 4.741 4.528 0.213 RESID 10 (F): H 7.372 7.372 7.960 -0.588 RESID 11 (D): HA 4.947 4.947 4.956 -0.009 RESID 11 (D): H 7.401 7.401 6.850 0.551 RESID 12 (P): HA 4.359 4.359 4.162 0.197 RESID 13 (H): HA 5.031 5.031 4.852 0.179 RESID 13 (H): H 8.425 8.425 8.190 0.235 RESID 14 (G): H 7.982 7.982 7.453 0.529 RESID 15 (C): HA 4.914 4.914 4.201 0.713 RESID 15 (C): H 8.581 8.581 8.353 0.228 RESID 16 (C): HA 4.659 4.659 4.566 0.093 RESID 16 (C): H 9.591 9.591 8.640 0.951 RESID 17 (G): H 8.708 8.708 7.817 0.891 RESID 18 (N): HA 4.918 4.918 4.728 0.190 RESID 18 (N): H 8.154 8.154 8.547 -0.393 RESID 19 (C): HA 4.249 4.249 4.643 -0.394 RESID 19 (C): H 7.826 7.826 7.598 0.228 RESID 20 (G): H 8.460 8.460 7.958 0.502 RESID 21 (C): HA 4.785 4.785 4.722 0.063 RESID 21 (C): H 8.660 8.660 8.545 0.115 RESID 22 (L): HA 4.621 4.621 4.093 0.528 RESID 22 (L): H 8.922 8.922 8.253 0.669 RESID 23 (V): HA 3.652 3.652 4.278 -0.626 RESID 23 (V): H 9.172 9.172 7.394 1.778 RESID 24 (G): H 7.462 7.462 7.239 0.223 RESID 25 (F): HA 5.445 5.445 5.022 0.423 RESID 25 (F): H 7.698 7.698 6.900 0.798 RESID 26 (C): HA 5.102 5.102 4.371 0.731 RESID 26 (C): H 8.727 8.727 8.871 -0.144 RESID 27 (Y): HA 4.916 4.916 4.688 0.228 RESID 27 (Y): H 9.615 9.615 8.714 0.901 RESID 28 (G): H 8.016 8.016 7.975 0.041 RESID 29 (T): HA 4.342 4.342 4.567 -0.225 RESID 29 (T): H 8.291 8.291 7.875 0.416 RESID 30 (G): H 8.670 8.670 8.103 0.567 N HA C CA CB H RESID 3 (S): ----- -0.113 ----- ----- ----- 0.121 RESID 4 (G): ----- ----- ----- ----- ----- 1.058 RESID 5 (G): ----- ----- ----- ----- ----- 1.034 RESID 6 (A): ----- -0.062 ----- ----- ----- 0.372 RESID 7 (W): ----- -0.142 ----- ----- ----- 0.002 RESID 8 (C): ----- -0.194 ----- ----- ----- 0.936 RESID 9 (G): ----- ----- ----- ----- ----- -2.227 RESID 10 (F): ----- 0.213 ----- ----- ----- -0.588 RESID 11 (D): ----- -0.009 ----- ----- ----- 0.551 RESID 12 (P): ----- 0.197 ----- ----- ----- ----- RESID 13 (H): ----- 0.179 ----- ----- ----- 0.235 RESID 14 (G): ----- ----- ----- ----- ----- 0.529 RESID 15 (C): ----- 0.713 ----- ----- ----- 0.228 RESID 16 (C): ----- 0.093 ----- ----- ----- 0.951 RESID 17 (G): ----- ----- ----- ----- ----- 0.891 RESID 18 (N): ----- 0.190 ----- ----- ----- -0.393 RESID 19 (C): ----- -0.394 ----- ----- ----- 0.228 RESID 20 (G): ----- ----- ----- ----- ----- 0.502 RESID 21 (C): ----- 0.063 ----- ----- ----- 0.115 RESID 22 (L): ----- 0.528 ----- ----- ----- 0.669 RESID 23 (V): ----- -0.626 ----- ----- ----- 1.778 RESID 24 (G): ----- ----- ----- ----- ----- 0.223 RESID 25 (F): ----- 0.423 ----- ----- ----- 0.798 RESID 26 (C): ----- 0.731 ----- ----- ----- -0.144 RESID 27 (Y): ----- 0.228 ----- ----- ----- 0.901 RESID 28 (G): ----- ----- ----- ----- ----- 0.041 RESID 29 (T): ----- -0.225 ----- ----- ----- 0.416 RESID 30 (G): ----- ----- ----- ----- ----- 0.567 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 38 Average Difference: -0.017 +/- 0.377 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: 0.787 ppm Count: 28 Average Difference: -0.371 +/- 0.707 ppm