For BMRB entry 19030: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.577 0.405 RESID 2 (C): H 8.262 8.262 8.606 -0.344 RESID 3 (L): HA 4.426 4.426 4.589 -0.163 RESID 3 (L): H 8.712 8.712 8.458 0.254 RESID 4 (E): HA 4.145 4.145 4.290 -0.145 RESID 4 (E): H 7.833 7.833 8.402 -0.569 RESID 5 (I): HA 3.160 3.160 4.007 -0.847 RESID 5 (I): H 7.910 7.910 7.909 0.001 RESID 6 (F): HA 4.208 4.208 4.235 -0.027 RESID 6 (F): H 8.035 8.035 7.832 0.203 RESID 7 (K): HA 4.346 4.346 4.133 0.213 RESID 7 (K): H 7.824 7.824 7.882 -0.058 RESID 8 (A): HA 4.753 4.753 3.980 0.773 RESID 8 (A): H 8.296 8.296 8.219 0.077 RESID 9 (C): HA 4.827 4.827 4.971 -0.144 RESID 9 (C): H 8.497 8.497 8.355 0.142 RESID 10 (N): HA 5.178 5.178 5.060 0.118 RESID 10 (N): H 9.168 9.168 8.773 0.395 RESID 11 (P): HA 3.940 3.940 4.466 -0.526 RESID 12 (S): HA 4.468 4.468 4.427 0.041 RESID 12 (S): H 7.850 7.850 7.876 -0.026 RESID 13 (N): HA 4.678 4.678 4.568 0.110 RESID 13 (N): H 7.671 7.671 8.151 -0.480 RESID 14 (D): HA 4.122 4.122 4.470 -0.348 RESID 14 (D): H 8.755 8.755 8.145 0.610 RESID 15 (Q): HA 4.636 4.636 4.334 0.302 RESID 15 (Q): H 8.113 8.113 8.504 -0.391 RESID 16 (C): HA 4.900 4.900 4.363 0.537 RESID 16 (C): H 9.300 9.300 8.307 0.993 RESID 17 (C): HA 4.549 4.549 4.283 0.266 RESID 17 (C): H 9.384 9.384 8.307 1.077 RESID 18 (K): HA 4.251 4.251 4.324 -0.073 RESID 18 (K): H 9.050 9.050 8.685 0.365 RESID 19 (S): HA 4.289 4.289 4.358 -0.069 RESID 19 (S): H 9.073 9.073 8.429 0.644 RESID 20 (S): HA 4.719 4.719 4.469 0.250 RESID 20 (S): H 6.796 6.796 8.085 -1.289 RESID 21 (K): HA 3.880 3.880 4.319 -0.439 RESID 21 (K): H 8.063 8.063 8.523 -0.460 RESID 22 (L): HA 5.148 5.148 4.276 0.872 RESID 22 (L): H 6.978 6.978 7.580 -0.602 RESID 23 (V): HA 4.352 4.352 4.340 0.012 RESID 23 (V): H 9.164 9.164 8.068 1.096 RESID 24 (C): HA 4.541 4.541 5.118 -0.577 RESID 24 (C): H 9.637 9.637 8.968 0.669 RESID 25 (S): HA 4.466 4.466 4.144 0.322 RESID 25 (S): H 7.843 7.843 8.436 -0.593 RESID 26 (R): HA 3.950 3.950 4.137 -0.187 RESID 26 (R): H 9.127 9.127 8.363 0.764 RESID 27 (K): HA 4.433 4.433 4.471 -0.038 RESID 27 (K): H 7.898 7.898 7.903 -0.005 RESID 28 (T): HA 4.413 4.413 4.160 0.253 RESID 28 (T): H 7.706 7.706 8.129 -0.423 RESID 29 (R): HA 3.838 3.838 3.942 -0.104 RESID 29 (R): H 7.413 7.413 8.477 -1.064 RESID 30 (A): HA 5.248 5.248 4.295 0.953 RESID 30 (A): H 7.349 7.349 7.796 -0.447 RESID 31 (C): HA 4.900 4.900 5.197 -0.297 RESID 31 (C): H 8.573 8.573 8.332 0.241 RESID 32 (K): HA 4.625 4.625 5.087 -0.462 RESID 32 (K): H 9.543 9.543 8.710 0.833 RESID 33 (Y): HA 4.714 4.714 4.399 0.315 RESID 33 (Y): H 8.391 8.391 8.430 -0.039 RESID 34 (Q): HA 4.217 4.217 4.344 -0.127 RESID 34 (Q): H 8.784 8.784 8.525 0.259 N HA C CA CB H RESID 3 (L): ----- -0.163 ----- ----- ----- 0.254 RESID 4 (E): ----- -0.145 ----- ----- ----- -0.569 RESID 5 (I): ----- -0.847 ----- ----- ----- 0.001 RESID 6 (F): ----- -0.027 ----- ----- ----- 0.203 RESID 7 (K): ----- 0.213 ----- ----- ----- -0.058 RESID 8 (A): ----- 0.773 ----- ----- ----- 0.077 RESID 9 (C): ----- -0.144 ----- ----- ----- 0.142 RESID 10 (N): ----- 0.118 ----- ----- ----- 0.395 RESID 11 (P): ----- -0.526 ----- ----- ----- ----- RESID 12 (S): ----- 0.041 ----- ----- ----- -0.026 RESID 13 (N): ----- 0.110 ----- ----- ----- -0.480 RESID 14 (D): ----- -0.348 ----- ----- ----- 0.610 RESID 15 (Q): ----- 0.302 ----- ----- ----- -0.391 RESID 16 (C): ----- 0.537 ----- ----- ----- 0.993 RESID 17 (C): ----- 0.266 ----- ----- ----- 1.077 RESID 18 (K): ----- -0.073 ----- ----- ----- 0.365 RESID 19 (S): ----- -0.069 ----- ----- ----- 0.644 RESID 20 (S): ----- 0.250 ----- ----- ----- -1.289 RESID 21 (K): ----- -0.439 ----- ----- ----- -0.460 RESID 22 (L): ----- 0.872 ----- ----- ----- -0.602 RESID 23 (V): ----- 0.012 ----- ----- ----- 1.096 RESID 24 (C): ----- -0.577 ----- ----- ----- 0.669 RESID 25 (S): ----- 0.322 ----- ----- ----- -0.593 RESID 26 (R): ----- -0.187 ----- ----- ----- 0.764 RESID 27 (K): ----- -0.038 ----- ----- ----- -0.005 RESID 28 (T): ----- 0.253 ----- ----- ----- -0.423 RESID 29 (R): ----- -0.104 ----- ----- ----- -1.064 RESID 30 (A): ----- 0.953 ----- ----- ----- -0.447 RESID 31 (C): ----- -0.297 ----- ----- ----- 0.241 RESID 32 (K): ----- -0.462 ----- ----- ----- 0.833 RESID 33 (Y): ----- 0.315 ----- ----- ----- -0.039 RESID 34 (Q): ----- -0.127 ----- ----- ----- 0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 33 Average Difference: -0.035 +/- 0.408 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: 32 Average Difference: -0.057 +/- 0.602 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.652 0.330 RESID 2 (C): H 8.262 8.262 8.586 -0.324 RESID 3 (L): HA 4.426 4.426 4.589 -0.163 RESID 3 (L): H 8.712 8.712 8.457 0.255 RESID 4 (E): HA 4.145 4.145 4.269 -0.124 RESID 4 (E): H 7.833 7.833 8.389 -0.556 RESID 5 (I): HA 3.160 3.160 4.009 -0.849 RESID 5 (I): H 7.910 7.910 7.907 0.003 RESID 6 (F): HA 4.208 4.208 4.246 -0.038 RESID 6 (F): H 8.035 8.035 7.777 0.258 RESID 7 (K): HA 4.346 4.346 4.088 0.258 RESID 7 (K): H 7.824 7.824 7.764 0.060 RESID 8 (A): HA 4.753 4.753 3.954 0.799 RESID 8 (A): H 8.296 8.296 8.234 0.062 RESID 9 (C): HA 4.827 4.827 4.891 -0.064 RESID 9 (C): H 8.497 8.497 8.419 0.078 RESID 10 (N): HA 5.178 5.178 4.976 0.202 RESID 10 (N): H 9.168 9.168 8.347 0.821 RESID 11 (P): HA 3.940 3.940 4.438 -0.498 RESID 12 (S): HA 4.468 4.468 4.457 0.011 RESID 12 (S): H 7.850 7.850 7.944 -0.094 RESID 13 (N): HA 4.678 4.678 4.590 0.088 RESID 13 (N): H 7.671 7.671 7.974 -0.303 RESID 14 (D): HA 4.122 4.122 4.404 -0.282 RESID 14 (D): H 8.755 8.755 8.193 0.562 RESID 15 (Q): HA 4.636 4.636 4.277 0.359 RESID 15 (Q): H 8.113 8.113 8.038 0.075 RESID 16 (C): HA 4.900 4.900 4.321 0.579 RESID 16 (C): H 9.300 9.300 8.256 1.044 RESID 17 (C): HA 4.549 4.549 4.316 0.233 RESID 17 (C): H 9.384 9.384 8.678 0.706 RESID 18 (K): HA 4.251 4.251 4.388 -0.137 RESID 18 (K): H 9.050 9.050 8.553 0.497 RESID 19 (S): HA 4.289 4.289 4.329 -0.040 RESID 19 (S): H 9.073 9.073 8.479 0.594 RESID 20 (S): HA 4.719 4.719 4.445 0.274 RESID 20 (S): H 6.796 6.796 7.937 -1.141 RESID 21 (K): HA 3.880 3.880 4.347 -0.467 RESID 21 (K): H 8.063 8.063 8.431 -0.368 RESID 22 (L): HA 5.148 5.148 4.253 0.895 RESID 22 (L): H 6.978 6.978 7.567 -0.589 RESID 23 (V): HA 4.352 4.352 4.333 0.019 RESID 23 (V): H 9.164 9.164 8.164 1.000 RESID 24 (C): HA 4.541 4.541 5.133 -0.592 RESID 24 (C): H 9.637 9.637 8.944 0.693 RESID 25 (S): HA 4.466 4.466 4.169 0.297 RESID 25 (S): H 7.843 7.843 8.487 -0.644 RESID 26 (R): HA 3.950 3.950 4.146 -0.196 RESID 26 (R): H 9.127 9.127 8.345 0.782 RESID 27 (K): HA 4.433 4.433 4.454 -0.021 RESID 27 (K): H 7.898 7.898 7.928 -0.030 RESID 28 (T): HA 4.413 4.413 4.106 0.307 RESID 28 (T): H 7.706 7.706 8.166 -0.460 RESID 29 (R): HA 3.838 3.838 3.927 -0.089 RESID 29 (R): H 7.413 7.413 8.471 -1.058 RESID 30 (A): HA 5.248 5.248 4.426 0.822 RESID 30 (A): H 7.349 7.349 7.698 -0.349 RESID 31 (C): HA 4.900 4.900 5.190 -0.290 RESID 31 (C): H 8.573 8.573 8.305 0.268 RESID 32 (K): HA 4.625 4.625 4.914 -0.289 RESID 32 (K): H 9.543 9.543 8.702 0.841 RESID 33 (Y): HA 4.714 4.714 4.379 0.335 RESID 33 (Y): H 8.391 8.391 7.926 0.465 RESID 34 (Q): HA 4.217 4.217 4.336 -0.119 RESID 34 (Q): H 8.784 8.784 8.468 0.316 N HA C CA CB H RESID 3 (L): ----- -0.163 ----- ----- ----- 0.255 RESID 4 (E): ----- -0.124 ----- ----- ----- -0.556 RESID 5 (I): ----- -0.849 ----- ----- ----- 0.003 RESID 6 (F): ----- -0.038 ----- ----- ----- 0.258 RESID 7 (K): ----- 0.258 ----- ----- ----- 0.060 RESID 8 (A): ----- 0.799 ----- ----- ----- 0.062 RESID 9 (C): ----- -0.064 ----- ----- ----- 0.078 RESID 10 (N): ----- 0.202 ----- ----- ----- 0.821 RESID 11 (P): ----- -0.498 ----- ----- ----- ----- RESID 12 (S): ----- 0.011 ----- ----- ----- -0.094 RESID 13 (N): ----- 0.088 ----- ----- ----- -0.303 RESID 14 (D): ----- -0.282 ----- ----- ----- 0.562 RESID 15 (Q): ----- 0.359 ----- ----- ----- 0.075 RESID 16 (C): ----- 0.579 ----- ----- ----- 1.044 RESID 17 (C): ----- 0.233 ----- ----- ----- 0.706 RESID 18 (K): ----- -0.137 ----- ----- ----- 0.497 RESID 19 (S): ----- -0.040 ----- ----- ----- 0.594 RESID 20 (S): ----- 0.274 ----- ----- ----- -1.141 RESID 21 (K): ----- -0.467 ----- ----- ----- -0.368 RESID 22 (L): ----- 0.895 ----- ----- ----- -0.589 RESID 23 (V): ----- 0.019 ----- ----- ----- 1.000 RESID 24 (C): ----- -0.592 ----- ----- ----- 0.693 RESID 25 (S): ----- 0.297 ----- ----- ----- -0.644 RESID 26 (R): ----- -0.196 ----- ----- ----- 0.782 RESID 27 (K): ----- -0.021 ----- ----- ----- -0.030 RESID 28 (T): ----- 0.307 ----- ----- ----- -0.460 RESID 29 (R): ----- -0.089 ----- ----- ----- -1.058 RESID 30 (A): ----- 0.822 ----- ----- ----- -0.349 RESID 31 (C): ----- -0.290 ----- ----- ----- 0.268 RESID 32 (K): ----- -0.289 ----- ----- ----- 0.841 RESID 33 (Y): ----- 0.335 ----- ----- ----- 0.465 RESID 34 (Q): ----- -0.119 ----- ----- ----- 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: 0.395 ppm Count: 33 Average Difference: -0.047 +/- 0.398 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: 32 Average Difference: -0.108 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.593 0.389 RESID 2 (C): H 8.262 8.262 8.505 -0.243 RESID 3 (L): HA 4.426 4.426 4.656 -0.230 RESID 3 (L): H 8.712 8.712 8.412 0.300 RESID 4 (E): HA 4.145 4.145 4.307 -0.162 RESID 4 (E): H 7.833 7.833 8.418 -0.585 RESID 5 (I): HA 3.160 3.160 4.008 -0.848 RESID 5 (I): H 7.910 7.910 7.958 -0.048 RESID 6 (F): HA 4.208 4.208 4.259 -0.051 RESID 6 (F): H 8.035 8.035 7.842 0.193 RESID 7 (K): HA 4.346 4.346 4.120 0.226 RESID 7 (K): H 7.824 7.824 7.899 -0.075 RESID 8 (A): HA 4.753 4.753 3.980 0.773 RESID 8 (A): H 8.296 8.296 8.215 0.081 RESID 9 (C): HA 4.827 4.827 4.513 0.314 RESID 9 (C): H 8.497 8.497 8.578 -0.081 RESID 10 (N): HA 5.178 5.178 5.116 0.062 RESID 10 (N): H 9.168 9.168 8.719 0.449 RESID 11 (P): HA 3.940 3.940 4.421 -0.481 RESID 12 (S): HA 4.468 4.468 4.466 0.002 RESID 12 (S): H 7.850 7.850 7.913 -0.063 RESID 13 (N): HA 4.678 4.678 4.603 0.075 RESID 13 (N): H 7.671 7.671 8.127 -0.456 RESID 14 (D): HA 4.122 4.122 4.342 -0.220 RESID 14 (D): H 8.755 8.755 8.165 0.590 RESID 15 (Q): HA 4.636 4.636 4.385 0.251 RESID 15 (Q): H 8.113 8.113 8.353 -0.240 RESID 16 (C): HA 4.900 4.900 4.362 0.538 RESID 16 (C): H 9.300 9.300 8.267 1.033 RESID 17 (C): HA 4.549 4.549 4.381 0.168 RESID 17 (C): H 9.384 9.384 8.645 0.739 RESID 18 (K): HA 4.251 4.251 4.323 -0.072 RESID 18 (K): H 9.050 9.050 8.756 0.294 RESID 19 (S): HA 4.289 4.289 4.308 -0.019 RESID 19 (S): H 9.073 9.073 8.460 0.613 RESID 20 (S): HA 4.719 4.719 4.439 0.280 RESID 20 (S): H 6.796 6.796 8.166 -1.370 RESID 21 (K): HA 3.880 3.880 4.350 -0.470 RESID 21 (K): H 8.063 8.063 8.571 -0.508 RESID 22 (L): HA 5.148 5.148 4.282 0.866 RESID 22 (L): H 6.978 6.978 7.637 -0.659 RESID 23 (V): HA 4.352 4.352 4.344 0.008 RESID 23 (V): H 9.164 9.164 8.119 1.045 RESID 24 (C): HA 4.541 4.541 5.141 -0.600 RESID 24 (C): H 9.637 9.637 8.999 0.638 RESID 25 (S): HA 4.466 4.466 4.163 0.303 RESID 25 (S): H 7.843 7.843 8.494 -0.651 RESID 26 (R): HA 3.950 3.950 4.137 -0.187 RESID 26 (R): H 9.127 9.127 8.428 0.699 RESID 27 (K): HA 4.433 4.433 4.512 -0.079 RESID 27 (K): H 7.898 7.898 7.864 0.034 RESID 28 (T): HA 4.413 4.413 4.064 0.349 RESID 28 (T): H 7.706 7.706 8.055 -0.349 RESID 29 (R): HA 3.838 3.838 3.916 -0.078 RESID 29 (R): H 7.413 7.413 8.507 -1.094 RESID 30 (A): HA 5.248 5.248 4.245 1.003 RESID 30 (A): H 7.349 7.349 7.670 -0.321 RESID 31 (C): HA 4.900 4.900 5.193 -0.293 RESID 31 (C): H 8.573 8.573 8.317 0.256 RESID 32 (K): HA 4.625 4.625 5.004 -0.379 RESID 32 (K): H 9.543 9.543 8.726 0.817 RESID 33 (Y): HA 4.714 4.714 4.451 0.263 RESID 33 (Y): H 8.391 8.391 8.175 0.216 RESID 34 (Q): HA 4.217 4.217 4.159 0.058 RESID 34 (Q): H 8.784 8.784 8.351 0.433 N HA C CA CB H RESID 3 (L): ----- -0.230 ----- ----- ----- 0.300 RESID 4 (E): ----- -0.162 ----- ----- ----- -0.585 RESID 5 (I): ----- -0.848 ----- ----- ----- -0.048 RESID 6 (F): ----- -0.051 ----- ----- ----- 0.193 RESID 7 (K): ----- 0.226 ----- ----- ----- -0.075 RESID 8 (A): ----- 0.773 ----- ----- ----- 0.081 RESID 9 (C): ----- 0.314 ----- ----- ----- -0.081 RESID 10 (N): ----- 0.062 ----- ----- ----- 0.449 RESID 11 (P): ----- -0.481 ----- ----- ----- ----- RESID 12 (S): ----- 0.002 ----- ----- ----- -0.063 RESID 13 (N): ----- 0.075 ----- ----- ----- -0.456 RESID 14 (D): ----- -0.220 ----- ----- ----- 0.590 RESID 15 (Q): ----- 0.251 ----- ----- ----- -0.240 RESID 16 (C): ----- 0.538 ----- ----- ----- 1.033 RESID 17 (C): ----- 0.168 ----- ----- ----- 0.739 RESID 18 (K): ----- -0.072 ----- ----- ----- 0.294 RESID 19 (S): ----- -0.019 ----- ----- ----- 0.613 RESID 20 (S): ----- 0.280 ----- ----- ----- -1.370 RESID 21 (K): ----- -0.470 ----- ----- ----- -0.508 RESID 22 (L): ----- 0.866 ----- ----- ----- -0.659 RESID 23 (V): ----- 0.008 ----- ----- ----- 1.045 RESID 24 (C): ----- -0.600 ----- ----- ----- 0.638 RESID 25 (S): ----- 0.303 ----- ----- ----- -0.651 RESID 26 (R): ----- -0.187 ----- ----- ----- 0.699 RESID 27 (K): ----- -0.079 ----- ----- ----- 0.034 RESID 28 (T): ----- 0.349 ----- ----- ----- -0.349 RESID 29 (R): ----- -0.078 ----- ----- ----- -1.094 RESID 30 (A): ----- 1.003 ----- ----- ----- -0.321 RESID 31 (C): ----- -0.293 ----- ----- ----- 0.256 RESID 32 (K): ----- -0.379 ----- ----- ----- 0.817 RESID 33 (Y): ----- 0.263 ----- ----- ----- 0.216 RESID 34 (Q): ----- 0.058 ----- ----- ----- 0.433 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 33 Average Difference: -0.053 +/- 0.405 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: 0.581 ppm Count: 32 Average Difference: -0.053 +/- 0.588 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.668 0.314 RESID 2 (C): H 8.262 8.262 8.531 -0.269 RESID 3 (L): HA 4.426 4.426 4.585 -0.159 RESID 3 (L): H 8.712 8.712 8.449 0.263 RESID 4 (E): HA 4.145 4.145 4.251 -0.106 RESID 4 (E): H 7.833 7.833 8.390 -0.557 RESID 5 (I): HA 3.160 3.160 3.942 -0.782 RESID 5 (I): H 7.910 7.910 8.013 -0.103 RESID 6 (F): HA 4.208 4.208 4.205 0.003 RESID 6 (F): H 8.035 8.035 7.749 0.286 RESID 7 (K): HA 4.346 4.346 4.103 0.243 RESID 7 (K): H 7.824 7.824 7.805 0.019 RESID 8 (A): HA 4.753 4.753 3.960 0.793 RESID 8 (A): H 8.296 8.296 8.225 0.071 RESID 9 (C): HA 4.827 4.827 5.001 -0.174 RESID 9 (C): H 8.497 8.497 8.405 0.092 RESID 10 (N): HA 5.178 5.178 4.977 0.201 RESID 10 (N): H 9.168 9.168 8.751 0.417 RESID 11 (P): HA 3.940 3.940 4.455 -0.515 RESID 12 (S): HA 4.468 4.468 4.426 0.042 RESID 12 (S): H 7.850 7.850 7.876 -0.026 RESID 13 (N): HA 4.678 4.678 4.547 0.131 RESID 13 (N): H 7.671 7.671 8.215 -0.544 RESID 14 (D): HA 4.122 4.122 4.400 -0.278 RESID 14 (D): H 8.755 8.755 8.161 0.594 RESID 15 (Q): HA 4.636 4.636 4.427 0.209 RESID 15 (Q): H 8.113 8.113 8.264 -0.151 RESID 16 (C): HA 4.900 4.900 4.359 0.541 RESID 16 (C): H 9.300 9.300 8.304 0.996 RESID 17 (C): HA 4.549 4.549 4.287 0.262 RESID 17 (C): H 9.384 9.384 8.306 1.078 RESID 18 (K): HA 4.251 4.251 4.323 -0.072 RESID 18 (K): H 9.050 9.050 8.764 0.286 RESID 19 (S): HA 4.289 4.289 4.307 -0.018 RESID 19 (S): H 9.073 9.073 8.362 0.711 RESID 20 (S): HA 4.719 4.719 4.575 0.144 RESID 20 (S): H 6.796 6.796 7.993 -1.197 RESID 21 (K): HA 3.880 3.880 4.315 -0.435 RESID 21 (K): H 8.063 8.063 8.488 -0.425 RESID 22 (L): HA 5.148 5.148 4.305 0.843 RESID 22 (L): H 6.978 6.978 7.448 -0.470 RESID 23 (V): HA 4.352 4.352 4.335 0.017 RESID 23 (V): H 9.164 9.164 8.184 0.980 RESID 24 (C): HA 4.541 4.541 5.085 -0.544 RESID 24 (C): H 9.637 9.637 9.002 0.635 RESID 25 (S): HA 4.466 4.466 4.166 0.300 RESID 25 (S): H 7.843 7.843 8.442 -0.599 RESID 26 (R): HA 3.950 3.950 4.137 -0.187 RESID 26 (R): H 9.127 9.127 8.338 0.789 RESID 27 (K): HA 4.433 4.433 4.467 -0.034 RESID 27 (K): H 7.898 7.898 7.938 -0.040 RESID 28 (T): HA 4.413 4.413 4.119 0.294 RESID 28 (T): H 7.706 7.706 8.079 -0.373 RESID 29 (R): HA 3.838 3.838 3.914 -0.076 RESID 29 (R): H 7.413 7.413 8.448 -1.035 RESID 30 (A): HA 5.248 5.248 4.255 0.993 RESID 30 (A): H 7.349 7.349 7.798 -0.449 RESID 31 (C): HA 4.900 4.900 5.173 -0.273 RESID 31 (C): H 8.573 8.573 8.301 0.272 RESID 32 (K): HA 4.625 4.625 4.892 -0.267 RESID 32 (K): H 9.543 9.543 8.679 0.864 RESID 33 (Y): HA 4.714 4.714 4.425 0.289 RESID 33 (Y): H 8.391 8.391 8.062 0.329 RESID 34 (Q): HA 4.217 4.217 4.320 -0.103 RESID 34 (Q): H 8.784 8.784 8.682 0.102 N HA C CA CB H RESID 3 (L): ----- -0.159 ----- ----- ----- 0.263 RESID 4 (E): ----- -0.106 ----- ----- ----- -0.557 RESID 5 (I): ----- -0.782 ----- ----- ----- -0.103 RESID 6 (F): ----- 0.003 ----- ----- ----- 0.286 RESID 7 (K): ----- 0.243 ----- ----- ----- 0.019 RESID 8 (A): ----- 0.793 ----- ----- ----- 0.071 RESID 9 (C): ----- -0.174 ----- ----- ----- 0.092 RESID 10 (N): ----- 0.201 ----- ----- ----- 0.417 RESID 11 (P): ----- -0.515 ----- ----- ----- ----- RESID 12 (S): ----- 0.042 ----- ----- ----- -0.026 RESID 13 (N): ----- 0.131 ----- ----- ----- -0.544 RESID 14 (D): ----- -0.278 ----- ----- ----- 0.594 RESID 15 (Q): ----- 0.209 ----- ----- ----- -0.151 RESID 16 (C): ----- 0.541 ----- ----- ----- 0.996 RESID 17 (C): ----- 0.262 ----- ----- ----- 1.078 RESID 18 (K): ----- -0.072 ----- ----- ----- 0.286 RESID 19 (S): ----- -0.018 ----- ----- ----- 0.711 RESID 20 (S): ----- 0.144 ----- ----- ----- -1.197 RESID 21 (K): ----- -0.435 ----- ----- ----- -0.425 RESID 22 (L): ----- 0.843 ----- ----- ----- -0.470 RESID 23 (V): ----- 0.017 ----- ----- ----- 0.980 RESID 24 (C): ----- -0.544 ----- ----- ----- 0.635 RESID 25 (S): ----- 0.300 ----- ----- ----- -0.599 RESID 26 (R): ----- -0.187 ----- ----- ----- 0.789 RESID 27 (K): ----- -0.034 ----- ----- ----- -0.040 RESID 28 (T): ----- 0.294 ----- ----- ----- -0.373 RESID 29 (R): ----- -0.076 ----- ----- ----- -1.035 RESID 30 (A): ----- 0.993 ----- ----- ----- -0.449 RESID 31 (C): ----- -0.273 ----- ----- ----- 0.272 RESID 32 (K): ----- -0.267 ----- ----- ----- 0.864 RESID 33 (Y): ----- 0.289 ----- ----- ----- 0.329 RESID 34 (Q): ----- -0.103 ----- ----- ----- 0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 33 Average Difference: -0.048 +/- 0.390 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: 32 Average Difference: -0.080 +/- 0.581 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.536 0.446 RESID 2 (C): H 8.262 8.262 8.574 -0.312 RESID 3 (L): HA 4.426 4.426 4.602 -0.176 RESID 3 (L): H 8.712 8.712 8.459 0.253 RESID 4 (E): HA 4.145 4.145 4.294 -0.149 RESID 4 (E): H 7.833 7.833 8.387 -0.554 RESID 5 (I): HA 3.160 3.160 4.013 -0.853 RESID 5 (I): H 7.910 7.910 7.915 -0.005 RESID 6 (F): HA 4.208 4.208 4.247 -0.039 RESID 6 (F): H 8.035 8.035 7.838 0.197 RESID 7 (K): HA 4.346 4.346 4.123 0.223 RESID 7 (K): H 7.824 7.824 8.020 -0.196 RESID 8 (A): HA 4.753 4.753 4.000 0.753 RESID 8 (A): H 8.296 8.296 8.203 0.093 RESID 9 (C): HA 4.827 4.827 4.917 -0.090 RESID 9 (C): H 8.497 8.497 8.325 0.172 RESID 10 (N): HA 5.178 5.178 5.085 0.093 RESID 10 (N): H 9.168 9.168 8.725 0.443 RESID 11 (P): HA 3.940 3.940 4.426 -0.486 RESID 12 (S): HA 4.468 4.468 4.468 -0.000 RESID 12 (S): H 7.850 7.850 7.953 -0.103 RESID 13 (N): HA 4.678 4.678 4.579 0.099 RESID 13 (N): H 7.671 7.671 8.221 -0.550 RESID 14 (D): HA 4.122 4.122 4.330 -0.208 RESID 14 (D): H 8.755 8.755 8.213 0.542 RESID 15 (Q): HA 4.636 4.636 4.340 0.296 RESID 15 (Q): H 8.113 8.113 8.147 -0.034 RESID 16 (C): HA 4.900 4.900 4.349 0.551 RESID 16 (C): H 9.300 9.300 8.269 1.031 RESID 17 (C): HA 4.549 4.549 4.329 0.220 RESID 17 (C): H 9.384 9.384 8.556 0.828 RESID 18 (K): HA 4.251 4.251 4.412 -0.161 RESID 18 (K): H 9.050 9.050 8.556 0.494 RESID 19 (S): HA 4.289 4.289 4.310 -0.021 RESID 19 (S): H 9.073 9.073 8.171 0.902 RESID 20 (S): HA 4.719 4.719 4.422 0.297 RESID 20 (S): H 6.796 6.796 7.719 -0.923 RESID 21 (K): HA 3.880 3.880 4.433 -0.553 RESID 21 (K): H 8.063 8.063 8.612 -0.549 RESID 22 (L): HA 5.148 5.148 4.364 0.784 RESID 22 (L): H 6.978 6.978 7.749 -0.771 RESID 23 (V): HA 4.352 4.352 4.345 0.007 RESID 23 (V): H 9.164 9.164 8.116 1.048 RESID 24 (C): HA 4.541 4.541 5.127 -0.586 RESID 24 (C): H 9.637 9.637 8.994 0.643 RESID 25 (S): HA 4.466 4.466 4.164 0.302 RESID 25 (S): H 7.843 7.843 8.482 -0.639 RESID 26 (R): HA 3.950 3.950 4.132 -0.182 RESID 26 (R): H 9.127 9.127 8.378 0.749 RESID 27 (K): HA 4.433 4.433 4.476 -0.043 RESID 27 (K): H 7.898 7.898 7.938 -0.040 RESID 28 (T): HA 4.413 4.413 4.162 0.251 RESID 28 (T): H 7.706 7.706 8.158 -0.452 RESID 29 (R): HA 3.838 3.838 3.955 -0.117 RESID 29 (R): H 7.413 7.413 8.419 -1.006 RESID 30 (A): HA 5.248 5.248 4.330 0.918 RESID 30 (A): H 7.349 7.349 7.659 -0.310 RESID 31 (C): HA 4.900 4.900 5.202 -0.302 RESID 31 (C): H 8.573 8.573 8.333 0.240 RESID 32 (K): HA 4.625 4.625 5.074 -0.449 RESID 32 (K): H 9.543 9.543 8.725 0.818 RESID 33 (Y): HA 4.714 4.714 4.525 0.189 RESID 33 (Y): H 8.391 8.391 8.281 0.110 RESID 34 (Q): HA 4.217 4.217 4.085 0.132 RESID 34 (Q): H 8.784 8.784 8.240 0.544 N HA C CA CB H RESID 3 (L): ----- -0.176 ----- ----- ----- 0.253 RESID 4 (E): ----- -0.149 ----- ----- ----- -0.554 RESID 5 (I): ----- -0.853 ----- ----- ----- -0.005 RESID 6 (F): ----- -0.039 ----- ----- ----- 0.197 RESID 7 (K): ----- 0.223 ----- ----- ----- -0.196 RESID 8 (A): ----- 0.753 ----- ----- ----- 0.093 RESID 9 (C): ----- -0.090 ----- ----- ----- 0.172 RESID 10 (N): ----- 0.093 ----- ----- ----- 0.443 RESID 11 (P): ----- -0.486 ----- ----- ----- ----- RESID 12 (S): ----- -0.000 ----- ----- ----- -0.103 RESID 13 (N): ----- 0.099 ----- ----- ----- -0.550 RESID 14 (D): ----- -0.208 ----- ----- ----- 0.542 RESID 15 (Q): ----- 0.296 ----- ----- ----- -0.034 RESID 16 (C): ----- 0.551 ----- ----- ----- 1.031 RESID 17 (C): ----- 0.220 ----- ----- ----- 0.828 RESID 18 (K): ----- -0.161 ----- ----- ----- 0.494 RESID 19 (S): ----- -0.021 ----- ----- ----- 0.902 RESID 20 (S): ----- 0.297 ----- ----- ----- -0.923 RESID 21 (K): ----- -0.553 ----- ----- ----- -0.549 RESID 22 (L): ----- 0.784 ----- ----- ----- -0.771 RESID 23 (V): ----- 0.007 ----- ----- ----- 1.048 RESID 24 (C): ----- -0.586 ----- ----- ----- 0.643 RESID 25 (S): ----- 0.302 ----- ----- ----- -0.639 RESID 26 (R): ----- -0.182 ----- ----- ----- 0.749 RESID 27 (K): ----- -0.043 ----- ----- ----- -0.040 RESID 28 (T): ----- 0.251 ----- ----- ----- -0.452 RESID 29 (R): ----- -0.117 ----- ----- ----- -1.006 RESID 30 (A): ----- 0.918 ----- ----- ----- -0.310 RESID 31 (C): ----- -0.302 ----- ----- ----- 0.240 RESID 32 (K): ----- -0.449 ----- ----- ----- 0.818 RESID 33 (Y): ----- 0.189 ----- ----- ----- 0.110 RESID 34 (Q): ----- 0.132 ----- ----- ----- 0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 33 Average Difference: -0.035 +/- 0.398 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: 0.580 ppm Count: 32 Average Difference: -0.083 +/- 0.583 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.482 0.500 RESID 2 (C): H 8.262 8.262 8.580 -0.318 RESID 3 (L): HA 4.426 4.426 4.557 -0.131 RESID 3 (L): H 8.712 8.712 8.387 0.325 RESID 4 (E): HA 4.145 4.145 4.081 0.064 RESID 4 (E): H 7.833 7.833 8.343 -0.510 RESID 5 (I): HA 3.160 3.160 3.979 -0.819 RESID 5 (I): H 7.910 7.910 7.882 0.028 RESID 6 (F): HA 4.208 4.208 4.231 -0.023 RESID 6 (F): H 8.035 8.035 7.796 0.239 RESID 7 (K): HA 4.346 4.346 4.103 0.243 RESID 7 (K): H 7.824 7.824 7.786 0.038 RESID 8 (A): HA 4.753 4.753 3.966 0.787 RESID 8 (A): H 8.296 8.296 8.242 0.054 RESID 9 (C): HA 4.827 4.827 4.999 -0.172 RESID 9 (C): H 8.497 8.497 8.436 0.061 RESID 10 (N): HA 5.178 5.178 5.035 0.143 RESID 10 (N): H 9.168 9.168 8.569 0.599 RESID 11 (P): HA 3.940 3.940 4.437 -0.497 RESID 12 (S): HA 4.468 4.468 4.468 0.000 RESID 12 (S): H 7.850 7.850 7.913 -0.063 RESID 13 (N): HA 4.678 4.678 4.568 0.110 RESID 13 (N): H 7.671 7.671 7.991 -0.320 RESID 14 (D): HA 4.122 4.122 4.465 -0.343 RESID 14 (D): H 8.755 8.755 8.124 0.631 RESID 15 (Q): HA 4.636 4.636 4.335 0.301 RESID 15 (Q): H 8.113 8.113 8.229 -0.116 RESID 16 (C): HA 4.900 4.900 4.294 0.606 RESID 16 (C): H 9.300 9.300 8.303 0.997 RESID 17 (C): HA 4.549 4.549 4.254 0.295 RESID 17 (C): H 9.384 9.384 8.211 1.173 RESID 18 (K): HA 4.251 4.251 4.297 -0.046 RESID 18 (K): H 9.050 9.050 8.699 0.351 RESID 19 (S): HA 4.289 4.289 4.352 -0.063 RESID 19 (S): H 9.073 9.073 8.425 0.648 RESID 20 (S): HA 4.719 4.719 4.368 0.351 RESID 20 (S): H 6.796 6.796 8.063 -1.267 RESID 21 (K): HA 3.880 3.880 4.370 -0.490 RESID 21 (K): H 8.063 8.063 8.474 -0.411 RESID 22 (L): HA 5.148 5.148 4.035 1.113 RESID 22 (L): H 6.978 6.978 7.114 -0.136 RESID 23 (V): HA 4.352 4.352 4.301 0.051 RESID 23 (V): H 9.164 9.164 8.158 1.006 RESID 24 (C): HA 4.541 4.541 5.110 -0.569 RESID 24 (C): H 9.637 9.637 8.998 0.639 RESID 25 (S): HA 4.466 4.466 4.166 0.300 RESID 25 (S): H 7.843 7.843 8.445 -0.602 RESID 26 (R): HA 3.950 3.950 4.154 -0.204 RESID 26 (R): H 9.127 9.127 8.294 0.833 RESID 27 (K): HA 4.433 4.433 4.471 -0.038 RESID 27 (K): H 7.898 7.898 7.930 -0.032 RESID 28 (T): HA 4.413 4.413 4.103 0.310 RESID 28 (T): H 7.706 7.706 8.197 -0.491 RESID 29 (R): HA 3.838 3.838 3.953 -0.115 RESID 29 (R): H 7.413 7.413 8.537 -1.124 RESID 30 (A): HA 5.248 5.248 4.370 0.878 RESID 30 (A): H 7.349 7.349 7.634 -0.285 RESID 31 (C): HA 4.900 4.900 5.157 -0.257 RESID 31 (C): H 8.573 8.573 8.216 0.357 RESID 32 (K): HA 4.625 4.625 4.866 -0.241 RESID 32 (K): H 9.543 9.543 8.636 0.907 RESID 33 (Y): HA 4.714 4.714 4.381 0.333 RESID 33 (Y): H 8.391 8.391 8.534 -0.143 RESID 34 (Q): HA 4.217 4.217 4.034 0.183 RESID 34 (Q): H 8.784 8.784 8.805 -0.021 N HA C CA CB H RESID 3 (L): ----- -0.131 ----- ----- ----- 0.325 RESID 4 (E): ----- 0.064 ----- ----- ----- -0.510 RESID 5 (I): ----- -0.819 ----- ----- ----- 0.028 RESID 6 (F): ----- -0.023 ----- ----- ----- 0.239 RESID 7 (K): ----- 0.243 ----- ----- ----- 0.038 RESID 8 (A): ----- 0.787 ----- ----- ----- 0.054 RESID 9 (C): ----- -0.172 ----- ----- ----- 0.061 RESID 10 (N): ----- 0.143 ----- ----- ----- 0.599 RESID 11 (P): ----- -0.497 ----- ----- ----- ----- RESID 12 (S): ----- 0.000 ----- ----- ----- -0.063 RESID 13 (N): ----- 0.110 ----- ----- ----- -0.320 RESID 14 (D): ----- -0.343 ----- ----- ----- 0.631 RESID 15 (Q): ----- 0.301 ----- ----- ----- -0.116 RESID 16 (C): ----- 0.606 ----- ----- ----- 0.997 RESID 17 (C): ----- 0.295 ----- ----- ----- 1.173 RESID 18 (K): ----- -0.046 ----- ----- ----- 0.351 RESID 19 (S): ----- -0.063 ----- ----- ----- 0.648 RESID 20 (S): ----- 0.351 ----- ----- ----- -1.267 RESID 21 (K): ----- -0.490 ----- ----- ----- -0.411 RESID 22 (L): ----- 1.113 ----- ----- ----- -0.136 RESID 23 (V): ----- 0.051 ----- ----- ----- 1.006 RESID 24 (C): ----- -0.569 ----- ----- ----- 0.639 RESID 25 (S): ----- 0.300 ----- ----- ----- -0.602 RESID 26 (R): ----- -0.204 ----- ----- ----- 0.833 RESID 27 (K): ----- -0.038 ----- ----- ----- -0.032 RESID 28 (T): ----- 0.310 ----- ----- ----- -0.491 RESID 29 (R): ----- -0.115 ----- ----- ----- -1.124 RESID 30 (A): ----- 0.878 ----- ----- ----- -0.285 RESID 31 (C): ----- -0.257 ----- ----- ----- 0.357 RESID 32 (K): ----- -0.241 ----- ----- ----- 0.907 RESID 33 (Y): ----- 0.333 ----- ----- ----- -0.143 RESID 34 (Q): ----- 0.183 ----- ----- ----- -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: 0.420 ppm Count: 33 Average Difference: -0.078 +/- 0.419 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: 0.590 ppm Count: 32 Average Difference: -0.095 +/- 0.592 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.518 0.464 RESID 2 (C): H 8.262 8.262 8.269 -0.007 RESID 3 (L): HA 4.426 4.426 4.647 -0.221 RESID 3 (L): H 8.712 8.712 8.417 0.295 RESID 4 (E): HA 4.145 4.145 4.295 -0.150 RESID 4 (E): H 7.833 7.833 8.403 -0.570 RESID 5 (I): HA 3.160 3.160 4.010 -0.850 RESID 5 (I): H 7.910 7.910 7.916 -0.006 RESID 6 (F): HA 4.208 4.208 4.229 -0.021 RESID 6 (F): H 8.035 8.035 7.825 0.210 RESID 7 (K): HA 4.346 4.346 4.114 0.232 RESID 7 (K): H 7.824 7.824 7.865 -0.041 RESID 8 (A): HA 4.753 4.753 3.977 0.776 RESID 8 (A): H 8.296 8.296 8.222 0.074 RESID 9 (C): HA 4.827 4.827 4.511 0.316 RESID 9 (C): H 8.497 8.497 8.510 -0.013 RESID 10 (N): HA 5.178 5.178 5.113 0.065 RESID 10 (N): H 9.168 9.168 8.751 0.417 RESID 11 (P): HA 3.940 3.940 4.464 -0.524 RESID 12 (S): HA 4.468 4.468 4.472 -0.004 RESID 12 (S): H 7.850 7.850 7.916 -0.066 RESID 13 (N): HA 4.678 4.678 4.595 0.083 RESID 13 (N): H 7.671 7.671 8.097 -0.426 RESID 14 (D): HA 4.122 4.122 4.466 -0.344 RESID 14 (D): H 8.755 8.755 8.160 0.595 RESID 15 (Q): HA 4.636 4.636 4.315 0.321 RESID 15 (Q): H 8.113 8.113 8.220 -0.107 RESID 16 (C): HA 4.900 4.900 4.364 0.536 RESID 16 (C): H 9.300 9.300 8.316 0.984 RESID 17 (C): HA 4.549 4.549 4.309 0.240 RESID 17 (C): H 9.384 9.384 8.342 1.042 RESID 18 (K): HA 4.251 4.251 4.391 -0.140 RESID 18 (K): H 9.050 9.050 8.670 0.380 RESID 19 (S): HA 4.289 4.289 4.343 -0.054 RESID 19 (S): H 9.073 9.073 8.342 0.731 RESID 20 (S): HA 4.719 4.719 4.541 0.178 RESID 20 (S): H 6.796 6.796 7.972 -1.176 RESID 21 (K): HA 3.880 3.880 4.342 -0.462 RESID 21 (K): H 8.063 8.063 8.521 -0.458 RESID 22 (L): HA 5.148 5.148 4.280 0.868 RESID 22 (L): H 6.978 6.978 7.612 -0.634 RESID 23 (V): HA 4.352 4.352 4.340 0.012 RESID 23 (V): H 9.164 9.164 8.074 1.090 RESID 24 (C): HA 4.541 4.541 5.117 -0.576 RESID 24 (C): H 9.637 9.637 8.960 0.677 RESID 25 (S): HA 4.466 4.466 4.178 0.288 RESID 25 (S): H 7.843 7.843 8.448 -0.605 RESID 26 (R): HA 3.950 3.950 4.156 -0.206 RESID 26 (R): H 9.127 9.127 8.303 0.824 RESID 27 (K): HA 4.433 4.433 4.481 -0.048 RESID 27 (K): H 7.898 7.898 7.939 -0.041 RESID 28 (T): HA 4.413 4.413 4.088 0.325 RESID 28 (T): H 7.706 7.706 8.109 -0.403 RESID 29 (R): HA 3.838 3.838 3.921 -0.083 RESID 29 (R): H 7.413 7.413 8.425 -1.012 RESID 30 (A): HA 5.248 5.248 4.264 0.984 RESID 30 (A): H 7.349 7.349 7.812 -0.463 RESID 31 (C): HA 4.900 4.900 5.197 -0.297 RESID 31 (C): H 8.573 8.573 8.323 0.250 RESID 32 (K): HA 4.625 4.625 5.014 -0.389 RESID 32 (K): H 9.543 9.543 8.731 0.812 RESID 33 (Y): HA 4.714 4.714 4.439 0.275 RESID 33 (Y): H 8.391 8.391 8.265 0.126 RESID 34 (Q): HA 4.217 4.217 4.088 0.129 RESID 34 (Q): H 8.784 8.784 8.546 0.238 N HA C CA CB H RESID 3 (L): ----- -0.221 ----- ----- ----- 0.295 RESID 4 (E): ----- -0.150 ----- ----- ----- -0.570 RESID 5 (I): ----- -0.850 ----- ----- ----- -0.006 RESID 6 (F): ----- -0.021 ----- ----- ----- 0.210 RESID 7 (K): ----- 0.232 ----- ----- ----- -0.041 RESID 8 (A): ----- 0.776 ----- ----- ----- 0.074 RESID 9 (C): ----- 0.316 ----- ----- ----- -0.013 RESID 10 (N): ----- 0.065 ----- ----- ----- 0.417 RESID 11 (P): ----- -0.524 ----- ----- ----- ----- RESID 12 (S): ----- -0.004 ----- ----- ----- -0.066 RESID 13 (N): ----- 0.083 ----- ----- ----- -0.426 RESID 14 (D): ----- -0.344 ----- ----- ----- 0.595 RESID 15 (Q): ----- 0.321 ----- ----- ----- -0.107 RESID 16 (C): ----- 0.536 ----- ----- ----- 0.984 RESID 17 (C): ----- 0.240 ----- ----- ----- 1.042 RESID 18 (K): ----- -0.140 ----- ----- ----- 0.380 RESID 19 (S): ----- -0.054 ----- ----- ----- 0.731 RESID 20 (S): ----- 0.178 ----- ----- ----- -1.176 RESID 21 (K): ----- -0.462 ----- ----- ----- -0.458 RESID 22 (L): ----- 0.868 ----- ----- ----- -0.634 RESID 23 (V): ----- 0.012 ----- ----- ----- 1.090 RESID 24 (C): ----- -0.576 ----- ----- ----- 0.677 RESID 25 (S): ----- 0.288 ----- ----- ----- -0.605 RESID 26 (R): ----- -0.206 ----- ----- ----- 0.824 RESID 27 (K): ----- -0.048 ----- ----- ----- -0.041 RESID 28 (T): ----- 0.325 ----- ----- ----- -0.403 RESID 29 (R): ----- -0.083 ----- ----- ----- -1.012 RESID 30 (A): ----- 0.984 ----- ----- ----- -0.463 RESID 31 (C): ----- -0.297 ----- ----- ----- 0.250 RESID 32 (K): ----- -0.389 ----- ----- ----- 0.812 RESID 33 (Y): ----- 0.275 ----- ----- ----- 0.126 RESID 34 (Q): ----- 0.129 ----- ----- ----- 0.238 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 33 Average Difference: -0.052 +/- 0.412 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: 0.581 ppm Count: 32 Average Difference: -0.085 +/- 0.584 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.628 0.354 RESID 2 (C): H 8.262 8.262 8.366 -0.104 RESID 3 (L): HA 4.426 4.426 4.597 -0.171 RESID 3 (L): H 8.712 8.712 8.456 0.256 RESID 4 (E): HA 4.145 4.145 4.290 -0.145 RESID 4 (E): H 7.833 7.833 8.409 -0.576 RESID 5 (I): HA 3.160 3.160 4.025 -0.865 RESID 5 (I): H 7.910 7.910 7.940 -0.030 RESID 6 (F): HA 4.208 4.208 4.214 -0.006 RESID 6 (F): H 8.035 8.035 7.843 0.192 RESID 7 (K): HA 4.346 4.346 4.123 0.223 RESID 7 (K): H 7.824 7.824 7.845 -0.021 RESID 8 (A): HA 4.753 4.753 3.980 0.773 RESID 8 (A): H 8.296 8.296 8.233 0.063 RESID 9 (C): HA 4.827 4.827 4.988 -0.161 RESID 9 (C): H 8.497 8.497 8.288 0.209 RESID 10 (N): HA 5.178 5.178 5.083 0.095 RESID 10 (N): H 9.168 9.168 8.856 0.312 RESID 11 (P): HA 3.940 3.940 4.484 -0.544 RESID 12 (S): HA 4.468 4.468 4.483 -0.015 RESID 12 (S): H 7.850 7.850 7.919 -0.069 RESID 13 (N): HA 4.678 4.678 4.580 0.098 RESID 13 (N): H 7.671 7.671 8.020 -0.349 RESID 14 (D): HA 4.122 4.122 4.445 -0.323 RESID 14 (D): H 8.755 8.755 8.134 0.621 RESID 15 (Q): HA 4.636 4.636 4.344 0.292 RESID 15 (Q): H 8.113 8.113 8.515 -0.402 RESID 16 (C): HA 4.900 4.900 4.346 0.554 RESID 16 (C): H 9.300 9.300 8.334 0.966 RESID 17 (C): HA 4.549 4.549 4.245 0.304 RESID 17 (C): H 9.384 9.384 8.319 1.065 RESID 18 (K): HA 4.251 4.251 4.328 -0.077 RESID 18 (K): H 9.050 9.050 8.763 0.287 RESID 19 (S): HA 4.289 4.289 4.299 -0.010 RESID 19 (S): H 9.073 9.073 8.364 0.709 RESID 20 (S): HA 4.719 4.719 4.447 0.272 RESID 20 (S): H 6.796 6.796 8.178 -1.382 RESID 21 (K): HA 3.880 3.880 4.361 -0.481 RESID 21 (K): H 8.063 8.063 8.482 -0.419 RESID 22 (L): HA 5.148 5.148 4.340 0.808 RESID 22 (L): H 6.978 6.978 7.758 -0.780 RESID 23 (V): HA 4.352 4.352 4.340 0.012 RESID 23 (V): H 9.164 9.164 8.106 1.058 RESID 24 (C): HA 4.541 4.541 5.110 -0.569 RESID 24 (C): H 9.637 9.637 9.008 0.629 RESID 25 (S): HA 4.466 4.466 4.159 0.307 RESID 25 (S): H 7.843 7.843 8.448 -0.605 RESID 26 (R): HA 3.950 3.950 4.133 -0.183 RESID 26 (R): H 9.127 9.127 8.354 0.773 RESID 27 (K): HA 4.433 4.433 4.477 -0.044 RESID 27 (K): H 7.898 7.898 7.866 0.032 RESID 28 (T): HA 4.413 4.413 4.072 0.341 RESID 28 (T): H 7.706 7.706 8.144 -0.438 RESID 29 (R): HA 3.838 3.838 3.942 -0.104 RESID 29 (R): H 7.413 7.413 8.542 -1.129 RESID 30 (A): HA 5.248 5.248 4.319 0.929 RESID 30 (A): H 7.349 7.349 7.731 -0.382 RESID 31 (C): HA 4.900 4.900 5.193 -0.293 RESID 31 (C): H 8.573 8.573 8.324 0.249 RESID 32 (K): HA 4.625 4.625 5.061 -0.436 RESID 32 (K): H 9.543 9.543 8.728 0.815 RESID 33 (Y): HA 4.714 4.714 4.403 0.311 RESID 33 (Y): H 8.391 8.391 8.382 0.009 RESID 34 (Q): HA 4.217 4.217 4.150 0.067 RESID 34 (Q): H 8.784 8.784 8.821 -0.037 N HA C CA CB H RESID 3 (L): ----- -0.171 ----- ----- ----- 0.256 RESID 4 (E): ----- -0.145 ----- ----- ----- -0.576 RESID 5 (I): ----- -0.865 ----- ----- ----- -0.030 RESID 6 (F): ----- -0.006 ----- ----- ----- 0.192 RESID 7 (K): ----- 0.223 ----- ----- ----- -0.021 RESID 8 (A): ----- 0.773 ----- ----- ----- 0.063 RESID 9 (C): ----- -0.161 ----- ----- ----- 0.209 RESID 10 (N): ----- 0.095 ----- ----- ----- 0.312 RESID 11 (P): ----- -0.544 ----- ----- ----- ----- RESID 12 (S): ----- -0.015 ----- ----- ----- -0.069 RESID 13 (N): ----- 0.098 ----- ----- ----- -0.349 RESID 14 (D): ----- -0.323 ----- ----- ----- 0.621 RESID 15 (Q): ----- 0.292 ----- ----- ----- -0.402 RESID 16 (C): ----- 0.554 ----- ----- ----- 0.966 RESID 17 (C): ----- 0.304 ----- ----- ----- 1.065 RESID 18 (K): ----- -0.077 ----- ----- ----- 0.287 RESID 19 (S): ----- -0.010 ----- ----- ----- 0.709 RESID 20 (S): ----- 0.272 ----- ----- ----- -1.382 RESID 21 (K): ----- -0.481 ----- ----- ----- -0.419 RESID 22 (L): ----- 0.808 ----- ----- ----- -0.780 RESID 23 (V): ----- 0.012 ----- ----- ----- 1.058 RESID 24 (C): ----- -0.569 ----- ----- ----- 0.629 RESID 25 (S): ----- 0.307 ----- ----- ----- -0.605 RESID 26 (R): ----- -0.183 ----- ----- ----- 0.773 RESID 27 (K): ----- -0.044 ----- ----- ----- 0.032 RESID 28 (T): ----- 0.341 ----- ----- ----- -0.438 RESID 29 (R): ----- -0.104 ----- ----- ----- -1.129 RESID 30 (A): ----- 0.929 ----- ----- ----- -0.382 RESID 31 (C): ----- -0.293 ----- ----- ----- 0.249 RESID 32 (K): ----- -0.436 ----- ----- ----- 0.815 RESID 33 (Y): ----- 0.311 ----- ----- ----- 0.009 RESID 34 (Q): ----- 0.067 ----- ----- ----- -0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 33 Average Difference: -0.040 +/- 0.404 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: 0.598 ppm Count: 32 Average Difference: -0.048 +/- 0.605 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.476 0.506 RESID 2 (C): H 8.262 8.262 8.268 -0.006 RESID 3 (L): HA 4.426 4.426 4.593 -0.167 RESID 3 (L): H 8.712 8.712 8.386 0.326 RESID 4 (E): HA 4.145 4.145 4.074 0.071 RESID 4 (E): H 7.833 7.833 8.360 -0.527 RESID 5 (I): HA 3.160 3.160 3.983 -0.823 RESID 5 (I): H 7.910 7.910 7.919 -0.009 RESID 6 (F): HA 4.208 4.208 4.329 -0.121 RESID 6 (F): H 8.035 8.035 7.766 0.269 RESID 7 (K): HA 4.346 4.346 4.111 0.235 RESID 7 (K): H 7.824 7.824 7.881 -0.057 RESID 8 (A): HA 4.753 4.753 3.956 0.797 RESID 8 (A): H 8.296 8.296 8.294 0.002 RESID 9 (C): HA 4.827 4.827 4.513 0.314 RESID 9 (C): H 8.497 8.497 8.465 0.032 RESID 10 (N): HA 5.178 5.178 5.096 0.082 RESID 10 (N): H 9.168 9.168 8.747 0.421 RESID 11 (P): HA 3.940 3.940 4.443 -0.503 RESID 12 (S): HA 4.468 4.468 4.461 0.007 RESID 12 (S): H 7.850 7.850 7.904 -0.054 RESID 13 (N): HA 4.678 4.678 4.587 0.091 RESID 13 (N): H 7.671 7.671 8.107 -0.436 RESID 14 (D): HA 4.122 4.122 4.444 -0.322 RESID 14 (D): H 8.755 8.755 8.037 0.718 RESID 15 (Q): HA 4.636 4.636 4.342 0.294 RESID 15 (Q): H 8.113 8.113 8.388 -0.275 RESID 16 (C): HA 4.900 4.900 4.303 0.597 RESID 16 (C): H 9.300 9.300 8.281 1.019 RESID 17 (C): HA 4.549 4.549 4.263 0.286 RESID 17 (C): H 9.384 9.384 8.229 1.155 RESID 18 (K): HA 4.251 4.251 4.306 -0.055 RESID 18 (K): H 9.050 9.050 8.651 0.399 RESID 19 (S): HA 4.289 4.289 4.308 -0.019 RESID 19 (S): H 9.073 9.073 8.421 0.652 RESID 20 (S): HA 4.719 4.719 4.374 0.345 RESID 20 (S): H 6.796 6.796 8.117 -1.321 RESID 21 (K): HA 3.880 3.880 4.332 -0.452 RESID 21 (K): H 8.063 8.063 8.526 -0.463 RESID 22 (L): HA 5.148 5.148 4.080 1.068 RESID 22 (L): H 6.978 6.978 7.010 -0.032 RESID 23 (V): HA 4.352 4.352 4.304 0.048 RESID 23 (V): H 9.164 9.164 8.159 1.005 RESID 24 (C): HA 4.541 4.541 5.184 -0.643 RESID 24 (C): H 9.637 9.637 8.987 0.650 RESID 25 (S): HA 4.466 4.466 4.147 0.319 RESID 25 (S): H 7.843 7.843 8.402 -0.559 RESID 26 (R): HA 3.950 3.950 4.127 -0.177 RESID 26 (R): H 9.127 9.127 8.294 0.833 RESID 27 (K): HA 4.433 4.433 4.472 -0.039 RESID 27 (K): H 7.898 7.898 7.914 -0.016 RESID 28 (T): HA 4.413 4.413 4.123 0.290 RESID 28 (T): H 7.706 7.706 8.159 -0.453 RESID 29 (R): HA 3.838 3.838 3.945 -0.107 RESID 29 (R): H 7.413 7.413 8.519 -1.106 RESID 30 (A): HA 5.248 5.248 4.404 0.844 RESID 30 (A): H 7.349 7.349 7.731 -0.382 RESID 31 (C): HA 4.900 4.900 5.156 -0.256 RESID 31 (C): H 8.573 8.573 8.313 0.260 RESID 32 (K): HA 4.625 4.625 4.848 -0.223 RESID 32 (K): H 9.543 9.543 8.655 0.888 RESID 33 (Y): HA 4.714 4.714 4.377 0.337 RESID 33 (Y): H 8.391 8.391 8.509 -0.118 RESID 34 (Q): HA 4.217 4.217 4.121 0.096 RESID 34 (Q): H 8.784 8.784 8.746 0.038 N HA C CA CB H RESID 3 (L): ----- -0.167 ----- ----- ----- 0.326 RESID 4 (E): ----- 0.071 ----- ----- ----- -0.527 RESID 5 (I): ----- -0.823 ----- ----- ----- -0.009 RESID 6 (F): ----- -0.121 ----- ----- ----- 0.269 RESID 7 (K): ----- 0.235 ----- ----- ----- -0.057 RESID 8 (A): ----- 0.797 ----- ----- ----- 0.002 RESID 9 (C): ----- 0.314 ----- ----- ----- 0.032 RESID 10 (N): ----- 0.082 ----- ----- ----- 0.421 RESID 11 (P): ----- -0.503 ----- ----- ----- ----- RESID 12 (S): ----- 0.007 ----- ----- ----- -0.054 RESID 13 (N): ----- 0.091 ----- ----- ----- -0.436 RESID 14 (D): ----- -0.322 ----- ----- ----- 0.718 RESID 15 (Q): ----- 0.294 ----- ----- ----- -0.275 RESID 16 (C): ----- 0.597 ----- ----- ----- 1.019 RESID 17 (C): ----- 0.286 ----- ----- ----- 1.155 RESID 18 (K): ----- -0.055 ----- ----- ----- 0.399 RESID 19 (S): ----- -0.019 ----- ----- ----- 0.652 RESID 20 (S): ----- 0.345 ----- ----- ----- -1.321 RESID 21 (K): ----- -0.452 ----- ----- ----- -0.463 RESID 22 (L): ----- 1.068 ----- ----- ----- -0.032 RESID 23 (V): ----- 0.048 ----- ----- ----- 1.005 RESID 24 (C): ----- -0.643 ----- ----- ----- 0.650 RESID 25 (S): ----- 0.319 ----- ----- ----- -0.559 RESID 26 (R): ----- -0.177 ----- ----- ----- 0.833 RESID 27 (K): ----- -0.039 ----- ----- ----- -0.016 RESID 28 (T): ----- 0.290 ----- ----- ----- -0.453 RESID 29 (R): ----- -0.107 ----- ----- ----- -1.106 RESID 30 (A): ----- 0.844 ----- ----- ----- -0.382 RESID 31 (C): ----- -0.256 ----- ----- ----- 0.260 RESID 32 (K): ----- -0.223 ----- ----- ----- 0.888 RESID 33 (Y): ----- 0.337 ----- ----- ----- -0.118 RESID 34 (Q): ----- 0.096 ----- ----- ----- 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 33 Average Difference: -0.082 +/- 0.415 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: 0.592 ppm Count: 32 Average Difference: -0.089 +/- 0.595 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.533 0.449 RESID 2 (C): H 8.262 8.262 8.581 -0.319 RESID 3 (L): HA 4.426 4.426 4.602 -0.176 RESID 3 (L): H 8.712 8.712 8.454 0.258 RESID 4 (E): HA 4.145 4.145 4.298 -0.153 RESID 4 (E): H 7.833 7.833 8.407 -0.574 RESID 5 (I): HA 3.160 3.160 4.017 -0.857 RESID 5 (I): H 7.910 7.910 7.950 -0.040 RESID 6 (F): HA 4.208 4.208 4.193 0.015 RESID 6 (F): H 8.035 8.035 7.852 0.183 RESID 7 (K): HA 4.346 4.346 4.109 0.237 RESID 7 (K): H 7.824 7.824 7.990 -0.166 RESID 8 (A): HA 4.753 4.753 3.989 0.764 RESID 8 (A): H 8.296 8.296 8.204 0.092 RESID 9 (C): HA 4.827 4.827 4.452 0.375 RESID 9 (C): H 8.497 8.497 8.185 0.312 RESID 10 (N): HA 5.178 5.178 5.033 0.145 RESID 10 (N): H 9.168 9.168 8.596 0.572 RESID 11 (P): HA 3.940 3.940 4.481 -0.541 RESID 12 (S): HA 4.468 4.468 4.468 -0.000 RESID 12 (S): H 7.850 7.850 7.901 -0.051 RESID 13 (N): HA 4.678 4.678 4.577 0.101 RESID 13 (N): H 7.671 7.671 8.062 -0.391 RESID 14 (D): HA 4.122 4.122 4.450 -0.328 RESID 14 (D): H 8.755 8.755 8.114 0.641 RESID 15 (Q): HA 4.636 4.636 4.406 0.230 RESID 15 (Q): H 8.113 8.113 8.285 -0.172 RESID 16 (C): HA 4.900 4.900 4.391 0.509 RESID 16 (C): H 9.300 9.300 8.252 1.048 RESID 17 (C): HA 4.549 4.549 4.269 0.280 RESID 17 (C): H 9.384 9.384 8.311 1.073 RESID 18 (K): HA 4.251 4.251 4.330 -0.079 RESID 18 (K): H 9.050 9.050 8.693 0.357 RESID 19 (S): HA 4.289 4.289 4.347 -0.058 RESID 19 (S): H 9.073 9.073 8.460 0.613 RESID 20 (S): HA 4.719 4.719 4.490 0.229 RESID 20 (S): H 6.796 6.796 8.109 -1.313 RESID 21 (K): HA 3.880 3.880 4.281 -0.401 RESID 21 (K): H 8.063 8.063 8.435 -0.372 RESID 22 (L): HA 5.148 5.148 4.293 0.855 RESID 22 (L): H 6.978 6.978 7.667 -0.689 RESID 23 (V): HA 4.352 4.352 4.333 0.019 RESID 23 (V): H 9.164 9.164 8.093 1.071 RESID 24 (C): HA 4.541 4.541 5.141 -0.600 RESID 24 (C): H 9.637 9.637 8.982 0.655 RESID 25 (S): HA 4.466 4.466 4.194 0.272 RESID 25 (S): H 7.843 7.843 8.463 -0.620 RESID 26 (R): HA 3.950 3.950 4.155 -0.205 RESID 26 (R): H 9.127 9.127 8.353 0.774 RESID 27 (K): HA 4.433 4.433 4.469 -0.036 RESID 27 (K): H 7.898 7.898 7.939 -0.041 RESID 28 (T): HA 4.413 4.413 4.132 0.281 RESID 28 (T): H 7.706 7.706 8.148 -0.442 RESID 29 (R): HA 3.838 3.838 3.919 -0.081 RESID 29 (R): H 7.413 7.413 8.472 -1.059 RESID 30 (A): HA 5.248 5.248 4.415 0.833 RESID 30 (A): H 7.349 7.349 7.723 -0.374 RESID 31 (C): HA 4.900 4.900 5.174 -0.274 RESID 31 (C): H 8.573 8.573 8.322 0.251 RESID 32 (K): HA 4.625 4.625 5.017 -0.392 RESID 32 (K): H 9.543 9.543 8.706 0.837 RESID 33 (Y): HA 4.714 4.714 4.419 0.295 RESID 33 (Y): H 8.391 8.391 8.523 -0.132 RESID 34 (Q): HA 4.217 4.217 4.341 -0.124 RESID 34 (Q): H 8.784 8.784 8.465 0.319 N HA C CA CB H RESID 3 (L): ----- -0.176 ----- ----- ----- 0.258 RESID 4 (E): ----- -0.153 ----- ----- ----- -0.574 RESID 5 (I): ----- -0.857 ----- ----- ----- -0.040 RESID 6 (F): ----- 0.015 ----- ----- ----- 0.183 RESID 7 (K): ----- 0.237 ----- ----- ----- -0.166 RESID 8 (A): ----- 0.764 ----- ----- ----- 0.092 RESID 9 (C): ----- 0.375 ----- ----- ----- 0.312 RESID 10 (N): ----- 0.145 ----- ----- ----- 0.572 RESID 11 (P): ----- -0.541 ----- ----- ----- ----- RESID 12 (S): ----- -0.000 ----- ----- ----- -0.051 RESID 13 (N): ----- 0.101 ----- ----- ----- -0.391 RESID 14 (D): ----- -0.328 ----- ----- ----- 0.641 RESID 15 (Q): ----- 0.230 ----- ----- ----- -0.172 RESID 16 (C): ----- 0.509 ----- ----- ----- 1.048 RESID 17 (C): ----- 0.280 ----- ----- ----- 1.073 RESID 18 (K): ----- -0.079 ----- ----- ----- 0.357 RESID 19 (S): ----- -0.058 ----- ----- ----- 0.613 RESID 20 (S): ----- 0.229 ----- ----- ----- -1.313 RESID 21 (K): ----- -0.401 ----- ----- ----- -0.372 RESID 22 (L): ----- 0.855 ----- ----- ----- -0.689 RESID 23 (V): ----- 0.019 ----- ----- ----- 1.071 RESID 24 (C): ----- -0.600 ----- ----- ----- 0.655 RESID 25 (S): ----- 0.272 ----- ----- ----- -0.620 RESID 26 (R): ----- -0.205 ----- ----- ----- 0.774 RESID 27 (K): ----- -0.036 ----- ----- ----- -0.041 RESID 28 (T): ----- 0.281 ----- ----- ----- -0.442 RESID 29 (R): ----- -0.081 ----- ----- ----- -1.059 RESID 30 (A): ----- 0.833 ----- ----- ----- -0.374 RESID 31 (C): ----- -0.274 ----- ----- ----- 0.251 RESID 32 (K): ----- -0.392 ----- ----- ----- 0.837 RESID 33 (Y): ----- 0.295 ----- ----- ----- -0.132 RESID 34 (Q): ----- -0.124 ----- ----- ----- 0.319 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 33 Average Difference: -0.048 +/- 0.398 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: 0.602 ppm Count: 32 Average Difference: -0.072 +/- 0.607 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.663 0.319 RESID 2 (C): H 8.262 8.262 8.473 -0.211 RESID 3 (L): HA 4.426 4.426 4.636 -0.210 RESID 3 (L): H 8.712 8.712 8.426 0.286 RESID 4 (E): HA 4.145 4.145 4.285 -0.140 RESID 4 (E): H 7.833 7.833 8.401 -0.568 RESID 5 (I): HA 3.160 3.160 4.027 -0.867 RESID 5 (I): H 7.910 7.910 7.918 -0.008 RESID 6 (F): HA 4.208 4.208 4.308 -0.100 RESID 6 (F): H 8.035 8.035 7.824 0.211 RESID 7 (K): HA 4.346 4.346 4.119 0.227 RESID 7 (K): H 7.824 7.824 7.791 0.033 RESID 8 (A): HA 4.753 4.753 3.958 0.795 RESID 8 (A): H 8.296 8.296 8.246 0.050 RESID 9 (C): HA 4.827 4.827 4.543 0.284 RESID 9 (C): H 8.497 8.497 8.470 0.027 RESID 10 (N): HA 5.178 5.178 5.090 0.088 RESID 10 (N): H 9.168 9.168 8.731 0.437 RESID 11 (P): HA 3.940 3.940 4.487 -0.547 RESID 12 (S): HA 4.468 4.468 4.459 0.009 RESID 12 (S): H 7.850 7.850 7.871 -0.021 RESID 13 (N): HA 4.678 4.678 4.592 0.086 RESID 13 (N): H 7.671 7.671 8.027 -0.356 RESID 14 (D): HA 4.122 4.122 4.434 -0.312 RESID 14 (D): H 8.755 8.755 8.226 0.529 RESID 15 (Q): HA 4.636 4.636 4.288 0.348 RESID 15 (Q): H 8.113 8.113 8.127 -0.014 RESID 16 (C): HA 4.900 4.900 4.331 0.569 RESID 16 (C): H 9.300 9.300 8.331 0.969 RESID 17 (C): HA 4.549 4.549 4.259 0.290 RESID 17 (C): H 9.384 9.384 8.318 1.066 RESID 18 (K): HA 4.251 4.251 4.317 -0.066 RESID 18 (K): H 9.050 9.050 8.694 0.356 RESID 19 (S): HA 4.289 4.289 4.373 -0.084 RESID 19 (S): H 9.073 9.073 8.437 0.636 RESID 20 (S): HA 4.719 4.719 4.547 0.172 RESID 20 (S): H 6.796 6.796 8.039 -1.243 RESID 21 (K): HA 3.880 3.880 4.333 -0.453 RESID 21 (K): H 8.063 8.063 8.505 -0.442 RESID 22 (L): HA 5.148 5.148 4.294 0.854 RESID 22 (L): H 6.978 6.978 7.548 -0.570 RESID 23 (V): HA 4.352 4.352 4.337 0.015 RESID 23 (V): H 9.164 9.164 8.193 0.971 RESID 24 (C): HA 4.541 4.541 5.191 -0.650 RESID 24 (C): H 9.637 9.637 9.028 0.609 RESID 25 (S): HA 4.466 4.466 4.157 0.309 RESID 25 (S): H 7.843 7.843 8.466 -0.623 RESID 26 (R): HA 3.950 3.950 4.144 -0.194 RESID 26 (R): H 9.127 9.127 8.205 0.922 RESID 27 (K): HA 4.433 4.433 4.458 -0.025 RESID 27 (K): H 7.898 7.898 7.898 -0.000 RESID 28 (T): HA 4.413 4.413 4.076 0.337 RESID 28 (T): H 7.706 7.706 8.148 -0.442 RESID 29 (R): HA 3.838 3.838 3.936 -0.098 RESID 29 (R): H 7.413 7.413 8.528 -1.115 RESID 30 (A): HA 5.248 5.248 4.382 0.866 RESID 30 (A): H 7.349 7.349 7.620 -0.271 RESID 31 (C): HA 4.900 4.900 5.184 -0.284 RESID 31 (C): H 8.573 8.573 8.229 0.344 RESID 32 (K): HA 4.625 4.625 5.022 -0.397 RESID 32 (K): H 9.543 9.543 8.740 0.803 RESID 33 (Y): HA 4.714 4.714 4.356 0.358 RESID 33 (Y): H 8.391 8.391 8.359 0.032 RESID 34 (Q): HA 4.217 4.217 4.248 -0.031 RESID 34 (Q): H 8.784 8.784 8.610 0.174 N HA C CA CB H RESID 3 (L): ----- -0.210 ----- ----- ----- 0.286 RESID 4 (E): ----- -0.140 ----- ----- ----- -0.568 RESID 5 (I): ----- -0.867 ----- ----- ----- -0.008 RESID 6 (F): ----- -0.100 ----- ----- ----- 0.211 RESID 7 (K): ----- 0.227 ----- ----- ----- 0.033 RESID 8 (A): ----- 0.795 ----- ----- ----- 0.050 RESID 9 (C): ----- 0.284 ----- ----- ----- 0.027 RESID 10 (N): ----- 0.088 ----- ----- ----- 0.437 RESID 11 (P): ----- -0.547 ----- ----- ----- ----- RESID 12 (S): ----- 0.009 ----- ----- ----- -0.021 RESID 13 (N): ----- 0.086 ----- ----- ----- -0.356 RESID 14 (D): ----- -0.312 ----- ----- ----- 0.529 RESID 15 (Q): ----- 0.348 ----- ----- ----- -0.014 RESID 16 (C): ----- 0.569 ----- ----- ----- 0.969 RESID 17 (C): ----- 0.290 ----- ----- ----- 1.066 RESID 18 (K): ----- -0.066 ----- ----- ----- 0.356 RESID 19 (S): ----- -0.084 ----- ----- ----- 0.636 RESID 20 (S): ----- 0.172 ----- ----- ----- -1.243 RESID 21 (K): ----- -0.453 ----- ----- ----- -0.442 RESID 22 (L): ----- 0.854 ----- ----- ----- -0.570 RESID 23 (V): ----- 0.015 ----- ----- ----- 0.971 RESID 24 (C): ----- -0.650 ----- ----- ----- 0.609 RESID 25 (S): ----- 0.309 ----- ----- ----- -0.623 RESID 26 (R): ----- -0.194 ----- ----- ----- 0.922 RESID 27 (K): ----- -0.025 ----- ----- ----- -0.000 RESID 28 (T): ----- 0.337 ----- ----- ----- -0.442 RESID 29 (R): ----- -0.098 ----- ----- ----- -1.115 RESID 30 (A): ----- 0.866 ----- ----- ----- -0.271 RESID 31 (C): ----- -0.284 ----- ----- ----- 0.344 RESID 32 (K): ----- -0.397 ----- ----- ----- 0.803 RESID 33 (Y): ----- 0.358 ----- ----- ----- 0.032 RESID 34 (Q): ----- -0.031 ----- ----- ----- 0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 33 Average Difference: -0.045 +/- 0.408 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: 0.576 ppm Count: 32 Average Difference: -0.080 +/- 0.580 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.668 0.314 RESID 2 (C): H 8.262 8.262 8.213 0.049 RESID 3 (L): HA 4.426 4.426 4.599 -0.173 RESID 3 (L): H 8.712 8.712 8.485 0.227 RESID 4 (E): HA 4.145 4.145 4.302 -0.157 RESID 4 (E): H 7.833 7.833 8.391 -0.558 RESID 5 (I): HA 3.160 3.160 4.009 -0.849 RESID 5 (I): H 7.910 7.910 7.997 -0.087 RESID 6 (F): HA 4.208 4.208 4.220 -0.012 RESID 6 (F): H 8.035 8.035 7.800 0.235 RESID 7 (K): HA 4.346 4.346 4.110 0.236 RESID 7 (K): H 7.824 7.824 7.882 -0.058 RESID 8 (A): HA 4.753 4.753 3.974 0.779 RESID 8 (A): H 8.296 8.296 8.209 0.087 RESID 9 (C): HA 4.827 4.827 4.567 0.260 RESID 9 (C): H 8.497 8.497 8.573 -0.076 RESID 10 (N): HA 5.178 5.178 5.093 0.085 RESID 10 (N): H 9.168 9.168 8.771 0.397 RESID 11 (P): HA 3.940 3.940 4.444 -0.504 RESID 12 (S): HA 4.468 4.468 4.367 0.101 RESID 12 (S): H 7.850 7.850 7.791 0.059 RESID 13 (N): HA 4.678 4.678 4.614 0.064 RESID 13 (N): H 7.671 7.671 8.078 -0.406 RESID 14 (D): HA 4.122 4.122 4.469 -0.347 RESID 14 (D): H 8.755 8.755 8.133 0.622 RESID 15 (Q): HA 4.636 4.636 4.318 0.318 RESID 15 (Q): H 8.113 8.113 8.230 -0.117 RESID 16 (C): HA 4.900 4.900 4.334 0.566 RESID 16 (C): H 9.300 9.300 8.287 1.013 RESID 17 (C): HA 4.549 4.549 4.307 0.242 RESID 17 (C): H 9.384 9.384 8.531 0.853 RESID 18 (K): HA 4.251 4.251 4.378 -0.127 RESID 18 (K): H 9.050 9.050 8.578 0.472 RESID 19 (S): HA 4.289 4.289 4.312 -0.023 RESID 19 (S): H 9.073 9.073 8.283 0.790 RESID 20 (S): HA 4.719 4.719 4.432 0.287 RESID 20 (S): H 6.796 6.796 7.918 -1.122 RESID 21 (K): HA 3.880 3.880 4.396 -0.516 RESID 21 (K): H 8.063 8.063 8.478 -0.415 RESID 22 (L): HA 5.148 5.148 4.319 0.829 RESID 22 (L): H 6.978 6.978 7.634 -0.656 RESID 23 (V): HA 4.352 4.352 4.342 0.010 RESID 23 (V): H 9.164 9.164 8.142 1.022 RESID 24 (C): HA 4.541 4.541 5.096 -0.555 RESID 24 (C): H 9.637 9.637 9.013 0.624 RESID 25 (S): HA 4.466 4.466 4.154 0.312 RESID 25 (S): H 7.843 7.843 8.455 -0.612 RESID 26 (R): HA 3.950 3.950 4.143 -0.193 RESID 26 (R): H 9.127 9.127 8.336 0.791 RESID 27 (K): HA 4.433 4.433 4.471 -0.038 RESID 27 (K): H 7.898 7.898 7.960 -0.062 RESID 28 (T): HA 4.413 4.413 4.137 0.276 RESID 28 (T): H 7.706 7.706 8.139 -0.433 RESID 29 (R): HA 3.838 3.838 3.918 -0.080 RESID 29 (R): H 7.413 7.413 8.466 -1.053 RESID 30 (A): HA 5.248 5.248 4.290 0.958 RESID 30 (A): H 7.349 7.349 7.783 -0.434 RESID 31 (C): HA 4.900 4.900 5.211 -0.311 RESID 31 (C): H 8.573 8.573 8.320 0.253 RESID 32 (K): HA 4.625 4.625 4.998 -0.373 RESID 32 (K): H 9.543 9.543 8.712 0.831 RESID 33 (Y): HA 4.714 4.714 4.485 0.229 RESID 33 (Y): H 8.391 8.391 7.989 0.402 RESID 34 (Q): HA 4.217 4.217 4.087 0.130 RESID 34 (Q): H 8.784 8.784 8.848 -0.064 N HA C CA CB H RESID 3 (L): ----- -0.173 ----- ----- ----- 0.227 RESID 4 (E): ----- -0.157 ----- ----- ----- -0.558 RESID 5 (I): ----- -0.849 ----- ----- ----- -0.087 RESID 6 (F): ----- -0.012 ----- ----- ----- 0.235 RESID 7 (K): ----- 0.236 ----- ----- ----- -0.058 RESID 8 (A): ----- 0.779 ----- ----- ----- 0.087 RESID 9 (C): ----- 0.260 ----- ----- ----- -0.076 RESID 10 (N): ----- 0.085 ----- ----- ----- 0.397 RESID 11 (P): ----- -0.504 ----- ----- ----- ----- RESID 12 (S): ----- 0.101 ----- ----- ----- 0.059 RESID 13 (N): ----- 0.064 ----- ----- ----- -0.406 RESID 14 (D): ----- -0.347 ----- ----- ----- 0.622 RESID 15 (Q): ----- 0.318 ----- ----- ----- -0.117 RESID 16 (C): ----- 0.566 ----- ----- ----- 1.013 RESID 17 (C): ----- 0.242 ----- ----- ----- 0.853 RESID 18 (K): ----- -0.127 ----- ----- ----- 0.472 RESID 19 (S): ----- -0.023 ----- ----- ----- 0.790 RESID 20 (S): ----- 0.287 ----- ----- ----- -1.122 RESID 21 (K): ----- -0.516 ----- ----- ----- -0.415 RESID 22 (L): ----- 0.829 ----- ----- ----- -0.656 RESID 23 (V): ----- 0.010 ----- ----- ----- 1.022 RESID 24 (C): ----- -0.555 ----- ----- ----- 0.624 RESID 25 (S): ----- 0.312 ----- ----- ----- -0.612 RESID 26 (R): ----- -0.193 ----- ----- ----- 0.791 RESID 27 (K): ----- -0.038 ----- ----- ----- -0.062 RESID 28 (T): ----- 0.276 ----- ----- ----- -0.433 RESID 29 (R): ----- -0.080 ----- ----- ----- -1.053 RESID 30 (A): ----- 0.958 ----- ----- ----- -0.434 RESID 31 (C): ----- -0.311 ----- ----- ----- 0.253 RESID 32 (K): ----- -0.373 ----- ----- ----- 0.831 RESID 33 (Y): ----- 0.229 ----- ----- ----- 0.402 RESID 34 (Q): ----- 0.130 ----- ----- ----- -0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 33 Average Difference: -0.053 +/- 0.403 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: 0.572 ppm Count: 32 Average Difference: -0.080 +/- 0.576 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.598 0.384 RESID 2 (C): H 8.262 8.262 8.619 -0.357 RESID 3 (L): HA 4.426 4.426 4.553 -0.127 RESID 3 (L): H 8.712 8.712 8.364 0.348 RESID 4 (E): HA 4.145 4.145 4.171 -0.026 RESID 4 (E): H 7.833 7.833 8.368 -0.535 RESID 5 (I): HA 3.160 3.160 3.987 -0.827 RESID 5 (I): H 7.910 7.910 7.950 -0.040 RESID 6 (F): HA 4.208 4.208 4.254 -0.046 RESID 6 (F): H 8.035 8.035 7.747 0.288 RESID 7 (K): HA 4.346 4.346 4.110 0.236 RESID 7 (K): H 7.824 7.824 7.860 -0.036 RESID 8 (A): HA 4.753 4.753 3.977 0.776 RESID 8 (A): H 8.296 8.296 8.226 0.070 RESID 9 (C): HA 4.827 4.827 4.891 -0.064 RESID 9 (C): H 8.497 8.497 8.395 0.102 RESID 10 (N): HA 5.178 5.178 5.031 0.147 RESID 10 (N): H 9.168 9.168 8.435 0.733 RESID 11 (P): HA 3.940 3.940 4.448 -0.508 RESID 12 (S): HA 4.468 4.468 4.474 -0.006 RESID 12 (S): H 7.850 7.850 7.935 -0.085 RESID 13 (N): HA 4.678 4.678 4.577 0.101 RESID 13 (N): H 7.671 7.671 8.002 -0.331 RESID 14 (D): HA 4.122 4.122 4.426 -0.304 RESID 14 (D): H 8.755 8.755 8.088 0.667 RESID 15 (Q): HA 4.636 4.636 4.315 0.321 RESID 15 (Q): H 8.113 8.113 8.530 -0.417 RESID 16 (C): HA 4.900 4.900 4.310 0.590 RESID 16 (C): H 9.300 9.300 8.282 1.018 RESID 17 (C): HA 4.549 4.549 4.268 0.281 RESID 17 (C): H 9.384 9.384 8.235 1.149 RESID 18 (K): HA 4.251 4.251 4.304 -0.053 RESID 18 (K): H 9.050 9.050 8.680 0.370 RESID 19 (S): HA 4.289 4.289 4.320 -0.031 RESID 19 (S): H 9.073 9.073 8.426 0.647 RESID 20 (S): HA 4.719 4.719 4.318 0.401 RESID 20 (S): H 6.796 6.796 8.127 -1.331 RESID 21 (K): HA 3.880 3.880 4.263 -0.383 RESID 21 (K): H 8.063 8.063 8.195 -0.132 RESID 22 (L): HA 5.148 5.148 4.015 1.133 RESID 22 (L): H 6.978 6.978 7.094 -0.116 RESID 23 (V): HA 4.352 4.352 4.293 0.059 RESID 23 (V): H 9.164 9.164 8.150 1.014 RESID 24 (C): HA 4.541 4.541 5.149 -0.608 RESID 24 (C): H 9.637 9.637 8.971 0.666 RESID 25 (S): HA 4.466 4.466 4.207 0.259 RESID 25 (S): H 7.843 7.843 8.429 -0.586 RESID 26 (R): HA 3.950 3.950 4.115 -0.165 RESID 26 (R): H 9.127 9.127 8.325 0.802 RESID 27 (K): HA 4.433 4.433 4.490 -0.057 RESID 27 (K): H 7.898 7.898 8.033 -0.135 RESID 28 (T): HA 4.413 4.413 4.138 0.275 RESID 28 (T): H 7.706 7.706 8.158 -0.452 RESID 29 (R): HA 3.838 3.838 3.882 -0.044 RESID 29 (R): H 7.413 7.413 8.405 -0.992 RESID 30 (A): HA 5.248 5.248 4.282 0.966 RESID 30 (A): H 7.349 7.349 7.798 -0.449 RESID 31 (C): HA 4.900 4.900 5.171 -0.271 RESID 31 (C): H 8.573 8.573 8.317 0.256 RESID 32 (K): HA 4.625 4.625 4.872 -0.247 RESID 32 (K): H 9.543 9.543 8.627 0.916 RESID 33 (Y): HA 4.714 4.714 4.365 0.349 RESID 33 (Y): H 8.391 8.391 8.437 -0.046 RESID 34 (Q): HA 4.217 4.217 4.149 0.068 RESID 34 (Q): H 8.784 8.784 8.158 0.626 N HA C CA CB H RESID 3 (L): ----- -0.127 ----- ----- ----- 0.348 RESID 4 (E): ----- -0.026 ----- ----- ----- -0.535 RESID 5 (I): ----- -0.827 ----- ----- ----- -0.040 RESID 6 (F): ----- -0.046 ----- ----- ----- 0.288 RESID 7 (K): ----- 0.236 ----- ----- ----- -0.036 RESID 8 (A): ----- 0.776 ----- ----- ----- 0.070 RESID 9 (C): ----- -0.064 ----- ----- ----- 0.102 RESID 10 (N): ----- 0.147 ----- ----- ----- 0.733 RESID 11 (P): ----- -0.508 ----- ----- ----- ----- RESID 12 (S): ----- -0.006 ----- ----- ----- -0.085 RESID 13 (N): ----- 0.101 ----- ----- ----- -0.331 RESID 14 (D): ----- -0.304 ----- ----- ----- 0.667 RESID 15 (Q): ----- 0.321 ----- ----- ----- -0.417 RESID 16 (C): ----- 0.590 ----- ----- ----- 1.018 RESID 17 (C): ----- 0.281 ----- ----- ----- 1.149 RESID 18 (K): ----- -0.053 ----- ----- ----- 0.370 RESID 19 (S): ----- -0.031 ----- ----- ----- 0.647 RESID 20 (S): ----- 0.401 ----- ----- ----- -1.331 RESID 21 (K): ----- -0.383 ----- ----- ----- -0.132 RESID 22 (L): ----- 1.133 ----- ----- ----- -0.116 RESID 23 (V): ----- 0.059 ----- ----- ----- 1.014 RESID 24 (C): ----- -0.608 ----- ----- ----- 0.666 RESID 25 (S): ----- 0.259 ----- ----- ----- -0.586 RESID 26 (R): ----- -0.165 ----- ----- ----- 0.802 RESID 27 (K): ----- -0.057 ----- ----- ----- -0.135 RESID 28 (T): ----- 0.275 ----- ----- ----- -0.452 RESID 29 (R): ----- -0.044 ----- ----- ----- -0.992 RESID 30 (A): ----- 0.966 ----- ----- ----- -0.449 RESID 31 (C): ----- -0.271 ----- ----- ----- 0.256 RESID 32 (K): ----- -0.247 ----- ----- ----- 0.916 RESID 33 (Y): ----- 0.349 ----- ----- ----- -0.046 RESID 34 (Q): ----- 0.068 ----- ----- ----- 0.626 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 33 Average Difference: -0.078 +/- 0.417 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: 0.607 ppm Count: 32 Average Difference: -0.113 +/- 0.606 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.558 0.424 RESID 2 (C): H 8.262 8.262 8.586 -0.324 RESID 3 (L): HA 4.426 4.426 4.591 -0.165 RESID 3 (L): H 8.712 8.712 8.280 0.432 RESID 4 (E): HA 4.145 4.145 4.270 -0.125 RESID 4 (E): H 7.833 7.833 8.361 -0.527 RESID 5 (I): HA 3.160 3.160 3.982 -0.822 RESID 5 (I): H 7.910 7.910 7.910 -0.000 RESID 6 (F): HA 4.208 4.208 4.327 -0.119 RESID 6 (F): H 8.035 8.035 7.815 0.220 RESID 7 (K): HA 4.346 4.346 4.095 0.251 RESID 7 (K): H 7.824 7.824 7.795 0.029 RESID 8 (A): HA 4.753 4.753 3.968 0.785 RESID 8 (A): H 8.296 8.296 8.245 0.051 RESID 9 (C): HA 4.827 4.827 4.537 0.290 RESID 9 (C): H 8.497 8.497 8.453 0.044 RESID 10 (N): HA 5.178 5.178 4.895 0.283 RESID 10 (N): H 9.168 9.168 8.558 0.610 RESID 11 (P): HA 3.940 3.940 4.375 -0.435 RESID 12 (S): HA 4.468 4.468 4.430 0.038 RESID 12 (S): H 7.850 7.850 7.846 0.004 RESID 13 (N): HA 4.678 4.678 4.673 0.005 RESID 13 (N): H 7.671 7.671 8.225 -0.554 RESID 14 (D): HA 4.122 4.122 4.579 -0.457 RESID 14 (D): H 8.755 8.755 8.038 0.717 RESID 15 (Q): HA 4.636 4.636 4.505 0.131 RESID 15 (Q): H 8.113 8.113 8.723 -0.610 RESID 16 (C): HA 4.900 4.900 4.249 0.651 RESID 16 (C): H 9.300 9.300 7.881 1.419 RESID 17 (C): HA 4.549 4.549 4.317 0.232 RESID 17 (C): H 9.384 9.384 8.647 0.737 RESID 18 (K): HA 4.251 4.251 4.345 -0.094 RESID 18 (K): H 9.050 9.050 8.581 0.469 RESID 19 (S): HA 4.289 4.289 4.281 0.008 RESID 19 (S): H 9.073 9.073 8.388 0.685 RESID 20 (S): HA 4.719 4.719 4.393 0.326 RESID 20 (S): H 6.796 6.796 7.882 -1.086 RESID 21 (K): HA 3.880 3.880 4.139 -0.259 RESID 21 (K): H 8.063 8.063 8.416 -0.353 RESID 22 (L): HA 5.148 5.148 4.220 0.928 RESID 22 (L): H 6.978 6.978 7.323 -0.345 RESID 23 (V): HA 4.352 4.352 4.304 0.048 RESID 23 (V): H 9.164 9.164 8.157 1.007 RESID 24 (C): HA 4.541 4.541 5.117 -0.576 RESID 24 (C): H 9.637 9.637 8.991 0.646 RESID 25 (S): HA 4.466 4.466 4.160 0.306 RESID 25 (S): H 7.843 7.843 8.450 -0.607 RESID 26 (R): HA 3.950 3.950 4.162 -0.212 RESID 26 (R): H 9.127 9.127 8.358 0.769 RESID 27 (K): HA 4.433 4.433 4.523 -0.090 RESID 27 (K): H 7.898 7.898 7.793 0.105 RESID 28 (T): HA 4.413 4.413 4.077 0.336 RESID 28 (T): H 7.706 7.706 8.078 -0.372 RESID 29 (R): HA 3.838 3.838 3.935 -0.097 RESID 29 (R): H 7.413 7.413 8.528 -1.115 RESID 30 (A): HA 5.248 5.248 4.430 0.818 RESID 30 (A): H 7.349 7.349 7.616 -0.267 RESID 31 (C): HA 4.900 4.900 5.234 -0.334 RESID 31 (C): H 8.573 8.573 8.320 0.253 RESID 32 (K): HA 4.625 4.625 4.914 -0.289 RESID 32 (K): H 9.543 9.543 8.681 0.862 RESID 33 (Y): HA 4.714 4.714 4.333 0.381 RESID 33 (Y): H 8.391 8.391 8.372 0.019 RESID 34 (Q): HA 4.217 4.217 4.464 -0.247 RESID 34 (Q): H 8.784 8.784 8.347 0.437 N HA C CA CB H RESID 3 (L): ----- -0.165 ----- ----- ----- 0.432 RESID 4 (E): ----- -0.125 ----- ----- ----- -0.527 RESID 5 (I): ----- -0.822 ----- ----- ----- -0.000 RESID 6 (F): ----- -0.119 ----- ----- ----- 0.220 RESID 7 (K): ----- 0.251 ----- ----- ----- 0.029 RESID 8 (A): ----- 0.785 ----- ----- ----- 0.051 RESID 9 (C): ----- 0.290 ----- ----- ----- 0.044 RESID 10 (N): ----- 0.283 ----- ----- ----- 0.610 RESID 11 (P): ----- -0.435 ----- ----- ----- ----- RESID 12 (S): ----- 0.038 ----- ----- ----- 0.004 RESID 13 (N): ----- 0.005 ----- ----- ----- -0.554 RESID 14 (D): ----- -0.457 ----- ----- ----- 0.717 RESID 15 (Q): ----- 0.131 ----- ----- ----- -0.610 RESID 16 (C): ----- 0.651 ----- ----- ----- 1.419 RESID 17 (C): ----- 0.232 ----- ----- ----- 0.737 RESID 18 (K): ----- -0.094 ----- ----- ----- 0.469 RESID 19 (S): ----- 0.008 ----- ----- ----- 0.685 RESID 20 (S): ----- 0.326 ----- ----- ----- -1.086 RESID 21 (K): ----- -0.259 ----- ----- ----- -0.353 RESID 22 (L): ----- 0.928 ----- ----- ----- -0.345 RESID 23 (V): ----- 0.048 ----- ----- ----- 1.007 RESID 24 (C): ----- -0.576 ----- ----- ----- 0.646 RESID 25 (S): ----- 0.306 ----- ----- ----- -0.607 RESID 26 (R): ----- -0.212 ----- ----- ----- 0.769 RESID 27 (K): ----- -0.090 ----- ----- ----- 0.105 RESID 28 (T): ----- 0.336 ----- ----- ----- -0.372 RESID 29 (R): ----- -0.097 ----- ----- ----- -1.115 RESID 30 (A): ----- 0.818 ----- ----- ----- -0.267 RESID 31 (C): ----- -0.334 ----- ----- ----- 0.253 RESID 32 (K): ----- -0.289 ----- ----- ----- 0.862 RESID 33 (Y): ----- 0.381 ----- ----- ----- 0.019 RESID 34 (Q): ----- -0.247 ----- ----- ----- 0.437 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 33 Average Difference: -0.058 +/- 0.405 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: 0.605 ppm Count: 32 Average Difference: -0.105 +/- 0.605 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.645 0.337 RESID 2 (C): H 8.262 8.262 8.621 -0.359 RESID 3 (L): HA 4.426 4.426 4.642 -0.216 RESID 3 (L): H 8.712 8.712 8.461 0.251 RESID 4 (E): HA 4.145 4.145 4.311 -0.166 RESID 4 (E): H 7.833 7.833 8.404 -0.571 RESID 5 (I): HA 3.160 3.160 4.043 -0.883 RESID 5 (I): H 7.910 7.910 7.987 -0.077 RESID 6 (F): HA 4.208 4.208 4.230 -0.022 RESID 6 (F): H 8.035 8.035 7.803 0.232 RESID 7 (K): HA 4.346 4.346 4.117 0.229 RESID 7 (K): H 7.824 7.824 7.836 -0.012 RESID 8 (A): HA 4.753 4.753 3.974 0.779 RESID 8 (A): H 8.296 8.296 8.222 0.074 RESID 9 (C): HA 4.827 4.827 4.528 0.299 RESID 9 (C): H 8.497 8.497 8.419 0.078 RESID 10 (N): HA 5.178 5.178 5.110 0.068 RESID 10 (N): H 9.168 9.168 8.766 0.402 RESID 11 (P): HA 3.940 3.940 4.483 -0.543 RESID 12 (S): HA 4.468 4.468 4.478 -0.010 RESID 12 (S): H 7.850 7.850 7.889 -0.039 RESID 13 (N): HA 4.678 4.678 4.611 0.067 RESID 13 (N): H 7.671 7.671 8.103 -0.432 RESID 14 (D): HA 4.122 4.122 4.373 -0.251 RESID 14 (D): H 8.755 8.755 8.161 0.594 RESID 15 (Q): HA 4.636 4.636 4.382 0.254 RESID 15 (Q): H 8.113 8.113 8.299 -0.186 RESID 16 (C): HA 4.900 4.900 4.331 0.569 RESID 16 (C): H 9.300 9.300 8.271 1.029 RESID 17 (C): HA 4.549 4.549 4.320 0.229 RESID 17 (C): H 9.384 9.384 8.695 0.689 RESID 18 (K): HA 4.251 4.251 4.332 -0.081 RESID 18 (K): H 9.050 9.050 8.545 0.505 RESID 19 (S): HA 4.289 4.289 4.293 -0.004 RESID 19 (S): H 9.073 9.073 8.552 0.521 RESID 20 (S): HA 4.719 4.719 4.408 0.311 RESID 20 (S): H 6.796 6.796 7.893 -1.097 RESID 21 (K): HA 3.880 3.880 4.384 -0.504 RESID 21 (K): H 8.063 8.063 8.558 -0.495 RESID 22 (L): HA 5.148 5.148 4.322 0.826 RESID 22 (L): H 6.978 6.978 7.634 -0.656 RESID 23 (V): HA 4.352 4.352 4.346 0.006 RESID 23 (V): H 9.164 9.164 8.216 0.947 RESID 24 (C): HA 4.541 4.541 5.089 -0.548 RESID 24 (C): H 9.637 9.637 9.053 0.584 RESID 25 (S): HA 4.466 4.466 4.108 0.358 RESID 25 (S): H 7.843 7.843 8.596 -0.753 RESID 26 (R): HA 3.950 3.950 4.121 -0.171 RESID 26 (R): H 9.127 9.127 8.420 0.707 RESID 27 (K): HA 4.433 4.433 4.509 -0.076 RESID 27 (K): H 7.898 7.898 7.886 0.012 RESID 28 (T): HA 4.413 4.413 4.127 0.286 RESID 28 (T): H 7.706 7.706 8.187 -0.481 RESID 29 (R): HA 3.838 3.838 3.944 -0.106 RESID 29 (R): H 7.413 7.413 8.481 -1.068 RESID 30 (A): HA 5.248 5.248 4.476 0.772 RESID 30 (A): H 7.349 7.349 7.683 -0.334 RESID 31 (C): HA 4.900 4.900 5.211 -0.311 RESID 31 (C): H 8.573 8.573 8.309 0.264 RESID 32 (K): HA 4.625 4.625 5.102 -0.477 RESID 32 (K): H 9.543 9.543 8.672 0.871 RESID 33 (Y): HA 4.714 4.714 4.535 0.179 RESID 33 (Y): H 8.391 8.391 8.087 0.304 RESID 34 (Q): HA 4.217 4.217 4.185 0.032 RESID 34 (Q): H 8.784 8.784 8.351 0.433 N HA C CA CB H RESID 3 (L): ----- -0.216 ----- ----- ----- 0.251 RESID 4 (E): ----- -0.166 ----- ----- ----- -0.571 RESID 5 (I): ----- -0.883 ----- ----- ----- -0.077 RESID 6 (F): ----- -0.022 ----- ----- ----- 0.232 RESID 7 (K): ----- 0.229 ----- ----- ----- -0.012 RESID 8 (A): ----- 0.779 ----- ----- ----- 0.074 RESID 9 (C): ----- 0.299 ----- ----- ----- 0.078 RESID 10 (N): ----- 0.068 ----- ----- ----- 0.402 RESID 11 (P): ----- -0.543 ----- ----- ----- ----- RESID 12 (S): ----- -0.010 ----- ----- ----- -0.039 RESID 13 (N): ----- 0.067 ----- ----- ----- -0.432 RESID 14 (D): ----- -0.251 ----- ----- ----- 0.594 RESID 15 (Q): ----- 0.254 ----- ----- ----- -0.186 RESID 16 (C): ----- 0.569 ----- ----- ----- 1.029 RESID 17 (C): ----- 0.229 ----- ----- ----- 0.689 RESID 18 (K): ----- -0.081 ----- ----- ----- 0.505 RESID 19 (S): ----- -0.004 ----- ----- ----- 0.521 RESID 20 (S): ----- 0.311 ----- ----- ----- -1.097 RESID 21 (K): ----- -0.504 ----- ----- ----- -0.495 RESID 22 (L): ----- 0.826 ----- ----- ----- -0.656 RESID 23 (V): ----- 0.006 ----- ----- ----- 0.947 RESID 24 (C): ----- -0.548 ----- ----- ----- 0.584 RESID 25 (S): ----- 0.358 ----- ----- ----- -0.753 RESID 26 (R): ----- -0.171 ----- ----- ----- 0.707 RESID 27 (K): ----- -0.076 ----- ----- ----- 0.012 RESID 28 (T): ----- 0.286 ----- ----- ----- -0.481 RESID 29 (R): ----- -0.106 ----- ----- ----- -1.068 RESID 30 (A): ----- 0.772 ----- ----- ----- -0.334 RESID 31 (C): ----- -0.311 ----- ----- ----- 0.264 RESID 32 (K): ----- -0.477 ----- ----- ----- 0.871 RESID 33 (Y): ----- 0.179 ----- ----- ----- 0.304 RESID 34 (Q): ----- 0.032 ----- ----- ----- 0.433 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 33 Average Difference: -0.037 +/- 0.396 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: 0.564 ppm Count: 32 Average Difference: -0.061 +/- 0.569 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.587 0.395 RESID 2 (C): H 8.262 8.262 8.553 -0.291 RESID 3 (L): HA 4.426 4.426 4.548 -0.122 RESID 3 (L): H 8.712 8.712 8.393 0.319 RESID 4 (E): HA 4.145 4.145 4.063 0.082 RESID 4 (E): H 7.833 7.833 8.335 -0.502 RESID 5 (I): HA 3.160 3.160 3.955 -0.795 RESID 5 (I): H 7.910 7.910 7.935 -0.025 RESID 6 (F): HA 4.208 4.208 4.302 -0.094 RESID 6 (F): H 8.035 8.035 7.731 0.304 RESID 7 (K): HA 4.346 4.346 4.116 0.230 RESID 7 (K): H 7.824 7.824 7.751 0.073 RESID 8 (A): HA 4.753 4.753 3.956 0.797 RESID 8 (A): H 8.296 8.296 8.247 0.049 RESID 9 (C): HA 4.827 4.827 5.016 -0.189 RESID 9 (C): H 8.497 8.497 8.381 0.116 RESID 10 (N): HA 5.178 5.178 5.034 0.144 RESID 10 (N): H 9.168 9.168 8.508 0.660 RESID 11 (P): HA 3.940 3.940 4.423 -0.483 RESID 12 (S): HA 4.468 4.468 4.410 0.058 RESID 12 (S): H 7.850 7.850 7.814 0.036 RESID 13 (N): HA 4.678 4.678 4.589 0.089 RESID 13 (N): H 7.671 7.671 7.975 -0.304 RESID 14 (D): HA 4.122 4.122 4.466 -0.344 RESID 14 (D): H 8.755 8.755 8.148 0.607 RESID 15 (Q): HA 4.636 4.636 4.283 0.353 RESID 15 (Q): H 8.113 8.113 8.217 -0.104 RESID 16 (C): HA 4.900 4.900 4.283 0.617 RESID 16 (C): H 9.300 9.300 8.304 0.996 RESID 17 (C): HA 4.549 4.549 4.235 0.314 RESID 17 (C): H 9.384 9.384 8.216 1.168 RESID 18 (K): HA 4.251 4.251 4.321 -0.070 RESID 18 (K): H 9.050 9.050 8.670 0.380 RESID 19 (S): HA 4.289 4.289 4.313 -0.024 RESID 19 (S): H 9.073 9.073 8.441 0.632 RESID 20 (S): HA 4.719 4.719 4.444 0.275 RESID 20 (S): H 6.796 6.796 8.164 -1.368 RESID 21 (K): HA 3.880 3.880 4.300 -0.420 RESID 21 (K): H 8.063 8.063 8.539 -0.476 RESID 22 (L): HA 5.148 5.148 4.049 1.099 RESID 22 (L): H 6.978 6.978 7.062 -0.084 RESID 23 (V): HA 4.352 4.352 4.305 0.047 RESID 23 (V): H 9.164 9.164 8.130 1.034 RESID 24 (C): HA 4.541 4.541 5.146 -0.605 RESID 24 (C): H 9.637 9.637 8.964 0.673 RESID 25 (S): HA 4.466 4.466 4.160 0.306 RESID 25 (S): H 7.843 7.843 8.455 -0.612 RESID 26 (R): HA 3.950 3.950 4.170 -0.220 RESID 26 (R): H 9.127 9.127 8.286 0.841 RESID 27 (K): HA 4.433 4.433 4.470 -0.037 RESID 27 (K): H 7.898 7.898 7.882 0.016 RESID 28 (T): HA 4.413 4.413 4.099 0.314 RESID 28 (T): H 7.706 7.706 8.150 -0.444 RESID 29 (R): HA 3.838 3.838 3.888 -0.050 RESID 29 (R): H 7.413 7.413 8.529 -1.116 RESID 30 (A): HA 5.248 5.248 4.460 0.788 RESID 30 (A): H 7.349 7.349 7.412 -0.063 RESID 31 (C): HA 4.900 4.900 5.158 -0.258 RESID 31 (C): H 8.573 8.573 8.315 0.258 RESID 32 (K): HA 4.625 4.625 4.839 -0.214 RESID 32 (K): H 9.543 9.543 8.669 0.874 RESID 33 (Y): HA 4.714 4.714 4.379 0.335 RESID 33 (Y): H 8.391 8.391 8.526 -0.135 RESID 34 (Q): HA 4.217 4.217 4.052 0.165 RESID 34 (Q): H 8.784 8.784 8.804 -0.020 N HA C CA CB H RESID 3 (L): ----- -0.122 ----- ----- ----- 0.319 RESID 4 (E): ----- 0.082 ----- ----- ----- -0.502 RESID 5 (I): ----- -0.795 ----- ----- ----- -0.025 RESID 6 (F): ----- -0.094 ----- ----- ----- 0.304 RESID 7 (K): ----- 0.230 ----- ----- ----- 0.073 RESID 8 (A): ----- 0.797 ----- ----- ----- 0.049 RESID 9 (C): ----- -0.189 ----- ----- ----- 0.116 RESID 10 (N): ----- 0.144 ----- ----- ----- 0.660 RESID 11 (P): ----- -0.483 ----- ----- ----- ----- RESID 12 (S): ----- 0.058 ----- ----- ----- 0.036 RESID 13 (N): ----- 0.089 ----- ----- ----- -0.304 RESID 14 (D): ----- -0.344 ----- ----- ----- 0.607 RESID 15 (Q): ----- 0.353 ----- ----- ----- -0.104 RESID 16 (C): ----- 0.617 ----- ----- ----- 0.996 RESID 17 (C): ----- 0.314 ----- ----- ----- 1.168 RESID 18 (K): ----- -0.070 ----- ----- ----- 0.380 RESID 19 (S): ----- -0.024 ----- ----- ----- 0.632 RESID 20 (S): ----- 0.275 ----- ----- ----- -1.368 RESID 21 (K): ----- -0.420 ----- ----- ----- -0.476 RESID 22 (L): ----- 1.099 ----- ----- ----- -0.084 RESID 23 (V): ----- 0.047 ----- ----- ----- 1.034 RESID 24 (C): ----- -0.605 ----- ----- ----- 0.673 RESID 25 (S): ----- 0.306 ----- ----- ----- -0.612 RESID 26 (R): ----- -0.220 ----- ----- ----- 0.841 RESID 27 (K): ----- -0.037 ----- ----- ----- 0.016 RESID 28 (T): ----- 0.314 ----- ----- ----- -0.444 RESID 29 (R): ----- -0.050 ----- ----- ----- -1.116 RESID 30 (A): ----- 0.788 ----- ----- ----- -0.063 RESID 31 (C): ----- -0.258 ----- ----- ----- 0.258 RESID 32 (K): ----- -0.214 ----- ----- ----- 0.874 RESID 33 (Y): ----- 0.335 ----- ----- ----- -0.135 RESID 34 (Q): ----- 0.165 ----- ----- ----- -0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 33 Average Difference: -0.075 +/- 0.407 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: 0.596 ppm Count: 32 Average Difference: -0.109 +/- 0.595 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.545 0.437 RESID 2 (C): H 8.262 8.262 8.612 -0.350 RESID 3 (L): HA 4.426 4.426 4.639 -0.213 RESID 3 (L): H 8.712 8.712 8.420 0.292 RESID 4 (E): HA 4.145 4.145 4.295 -0.150 RESID 4 (E): H 7.833 7.833 8.393 -0.560 RESID 5 (I): HA 3.160 3.160 4.002 -0.842 RESID 5 (I): H 7.910 7.910 7.983 -0.073 RESID 6 (F): HA 4.208 4.208 4.258 -0.050 RESID 6 (F): H 8.035 8.035 7.799 0.236 RESID 7 (K): HA 4.346 4.346 4.123 0.223 RESID 7 (K): H 7.824 7.824 7.810 0.014 RESID 8 (A): HA 4.753 4.753 3.968 0.785 RESID 8 (A): H 8.296 8.296 8.247 0.049 RESID 9 (C): HA 4.827 4.827 4.533 0.294 RESID 9 (C): H 8.497 8.497 8.522 -0.025 RESID 10 (N): HA 5.178 5.178 5.087 0.091 RESID 10 (N): H 9.168 9.168 8.732 0.436 RESID 11 (P): HA 3.940 3.940 4.450 -0.510 RESID 12 (S): HA 4.468 4.468 4.472 -0.004 RESID 12 (S): H 7.850 7.850 7.937 -0.087 RESID 13 (N): HA 4.678 4.678 4.635 0.043 RESID 13 (N): H 7.671 7.671 8.032 -0.361 RESID 14 (D): HA 4.122 4.122 4.424 -0.302 RESID 14 (D): H 8.755 8.755 8.225 0.530 RESID 15 (Q): HA 4.636 4.636 4.318 0.318 RESID 15 (Q): H 8.113 8.113 8.161 -0.048 RESID 16 (C): HA 4.900 4.900 4.340 0.560 RESID 16 (C): H 9.300 9.300 8.333 0.967 RESID 17 (C): HA 4.549 4.549 4.274 0.275 RESID 17 (C): H 9.384 9.384 8.329 1.054 RESID 18 (K): HA 4.251 4.251 4.358 -0.107 RESID 18 (K): H 9.050 9.050 8.641 0.409 RESID 19 (S): HA 4.289 4.289 4.361 -0.072 RESID 19 (S): H 9.073 9.073 8.433 0.640 RESID 20 (S): HA 4.719 4.719 4.561 0.158 RESID 20 (S): H 6.796 6.796 8.046 -1.250 RESID 21 (K): HA 3.880 3.880 4.297 -0.417 RESID 21 (K): H 8.063 8.063 8.535 -0.472 RESID 22 (L): HA 5.148 5.148 4.288 0.860 RESID 22 (L): H 6.978 6.978 7.579 -0.601 RESID 23 (V): HA 4.352 4.352 4.342 0.010 RESID 23 (V): H 9.164 9.164 8.162 1.002 RESID 24 (C): HA 4.541 4.541 5.133 -0.592 RESID 24 (C): H 9.637 9.637 8.984 0.653 RESID 25 (S): HA 4.466 4.466 4.153 0.313 RESID 25 (S): H 7.843 7.843 8.455 -0.612 RESID 26 (R): HA 3.950 3.950 4.133 -0.183 RESID 26 (R): H 9.127 9.127 8.338 0.789 RESID 27 (K): HA 4.433 4.433 4.472 -0.039 RESID 27 (K): H 7.898 7.898 7.871 0.027 RESID 28 (T): HA 4.413 4.413 4.082 0.331 RESID 28 (T): H 7.706 7.706 8.144 -0.438 RESID 29 (R): HA 3.838 3.838 3.949 -0.111 RESID 29 (R): H 7.413 7.413 8.552 -1.139 RESID 30 (A): HA 5.248 5.248 4.394 0.854 RESID 30 (A): H 7.349 7.349 7.737 -0.388 RESID 31 (C): HA 4.900 4.900 5.181 -0.281 RESID 31 (C): H 8.573 8.573 8.236 0.337 RESID 32 (K): HA 4.625 4.625 5.065 -0.440 RESID 32 (K): H 9.543 9.543 8.759 0.784 RESID 33 (Y): HA 4.714 4.714 4.431 0.283 RESID 33 (Y): H 8.391 8.391 8.361 0.030 RESID 34 (Q): HA 4.217 4.217 4.192 0.025 RESID 34 (Q): H 8.784 8.784 8.538 0.246 N HA C CA CB H RESID 3 (L): ----- -0.213 ----- ----- ----- 0.292 RESID 4 (E): ----- -0.150 ----- ----- ----- -0.560 RESID 5 (I): ----- -0.842 ----- ----- ----- -0.073 RESID 6 (F): ----- -0.050 ----- ----- ----- 0.236 RESID 7 (K): ----- 0.223 ----- ----- ----- 0.014 RESID 8 (A): ----- 0.785 ----- ----- ----- 0.049 RESID 9 (C): ----- 0.294 ----- ----- ----- -0.025 RESID 10 (N): ----- 0.091 ----- ----- ----- 0.436 RESID 11 (P): ----- -0.510 ----- ----- ----- ----- RESID 12 (S): ----- -0.004 ----- ----- ----- -0.087 RESID 13 (N): ----- 0.043 ----- ----- ----- -0.361 RESID 14 (D): ----- -0.302 ----- ----- ----- 0.530 RESID 15 (Q): ----- 0.318 ----- ----- ----- -0.048 RESID 16 (C): ----- 0.560 ----- ----- ----- 0.967 RESID 17 (C): ----- 0.275 ----- ----- ----- 1.054 RESID 18 (K): ----- -0.107 ----- ----- ----- 0.409 RESID 19 (S): ----- -0.072 ----- ----- ----- 0.640 RESID 20 (S): ----- 0.158 ----- ----- ----- -1.250 RESID 21 (K): ----- -0.417 ----- ----- ----- -0.472 RESID 22 (L): ----- 0.860 ----- ----- ----- -0.601 RESID 23 (V): ----- 0.010 ----- ----- ----- 1.002 RESID 24 (C): ----- -0.592 ----- ----- ----- 0.653 RESID 25 (S): ----- 0.313 ----- ----- ----- -0.612 RESID 26 (R): ----- -0.183 ----- ----- ----- 0.789 RESID 27 (K): ----- -0.039 ----- ----- ----- 0.027 RESID 28 (T): ----- 0.331 ----- ----- ----- -0.438 RESID 29 (R): ----- -0.111 ----- ----- ----- -1.139 RESID 30 (A): ----- 0.854 ----- ----- ----- -0.388 RESID 31 (C): ----- -0.281 ----- ----- ----- 0.337 RESID 32 (K): ----- -0.440 ----- ----- ----- 0.784 RESID 33 (Y): ----- 0.283 ----- ----- ----- 0.030 RESID 34 (Q): ----- 0.025 ----- ----- ----- 0.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 33 Average Difference: -0.047 +/- 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: 0.582 ppm Count: 32 Average Difference: -0.065 +/- 0.587 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.552 0.430 RESID 2 (C): H 8.262 8.262 8.579 -0.317 RESID 3 (L): HA 4.426 4.426 4.639 -0.213 RESID 3 (L): H 8.712 8.712 8.437 0.275 RESID 4 (E): HA 4.145 4.145 4.312 -0.167 RESID 4 (E): H 7.833 7.833 8.392 -0.559 RESID 5 (I): HA 3.160 3.160 4.042 -0.882 RESID 5 (I): H 7.910 7.910 8.011 -0.101 RESID 6 (F): HA 4.208 4.208 4.281 -0.073 RESID 6 (F): H 8.035 8.035 7.790 0.245 RESID 7 (K): HA 4.346 4.346 4.121 0.225 RESID 7 (K): H 7.824 7.824 7.960 -0.136 RESID 8 (A): HA 4.753 4.753 3.982 0.771 RESID 8 (A): H 8.296 8.296 8.272 0.024 RESID 9 (C): HA 4.827 4.827 4.508 0.319 RESID 9 (C): H 8.497 8.497 8.358 0.139 RESID 10 (N): HA 5.178 5.178 5.109 0.069 RESID 10 (N): H 9.168 9.168 8.763 0.405 RESID 11 (P): HA 3.940 3.940 4.484 -0.544 RESID 12 (S): HA 4.468 4.468 4.474 -0.006 RESID 12 (S): H 7.850 7.850 7.881 -0.031 RESID 13 (N): HA 4.678 4.678 4.558 0.120 RESID 13 (N): H 7.671 7.671 8.063 -0.392 RESID 14 (D): HA 4.122 4.122 4.445 -0.323 RESID 14 (D): H 8.755 8.755 8.170 0.585 RESID 15 (Q): HA 4.636 4.636 4.338 0.298 RESID 15 (Q): H 8.113 8.113 8.162 -0.049 RESID 16 (C): HA 4.900 4.900 4.330 0.570 RESID 16 (C): H 9.300 9.300 8.283 1.017 RESID 17 (C): HA 4.549 4.549 4.317 0.232 RESID 17 (C): H 9.384 9.384 8.688 0.696 RESID 18 (K): HA 4.251 4.251 4.330 -0.079 RESID 18 (K): H 9.050 9.050 8.589 0.461 RESID 19 (S): HA 4.289 4.289 4.299 -0.010 RESID 19 (S): H 9.073 9.073 8.460 0.613 RESID 20 (S): HA 4.719 4.719 4.319 0.400 RESID 20 (S): H 6.796 6.796 7.867 -1.071 RESID 21 (K): HA 3.880 3.880 4.350 -0.470 RESID 21 (K): H 8.063 8.063 8.509 -0.446 RESID 22 (L): HA 5.148 5.148 4.287 0.861 RESID 22 (L): H 6.978 6.978 7.614 -0.636 RESID 23 (V): HA 4.352 4.352 4.344 0.008 RESID 23 (V): H 9.164 9.164 8.211 0.953 RESID 24 (C): HA 4.541 4.541 5.098 -0.557 RESID 24 (C): H 9.637 9.637 9.003 0.634 RESID 25 (S): HA 4.466 4.466 4.158 0.308 RESID 25 (S): H 7.843 7.843 8.456 -0.613 RESID 26 (R): HA 3.950 3.950 4.140 -0.190 RESID 26 (R): H 9.127 9.127 8.311 0.816 RESID 27 (K): HA 4.433 4.433 4.448 -0.015 RESID 27 (K): H 7.898 7.898 7.921 -0.023 RESID 28 (T): HA 4.413 4.413 4.161 0.252 RESID 28 (T): H 7.706 7.706 8.192 -0.486 RESID 29 (R): HA 3.838 3.838 3.940 -0.102 RESID 29 (R): H 7.413 7.413 8.468 -1.055 RESID 30 (A): HA 5.248 5.248 4.519 0.729 RESID 30 (A): H 7.349 7.349 7.583 -0.234 RESID 31 (C): HA 4.900 4.900 5.206 -0.306 RESID 31 (C): H 8.573 8.573 8.310 0.263 RESID 32 (K): HA 4.625 4.625 5.113 -0.488 RESID 32 (K): H 9.543 9.543 8.668 0.875 RESID 33 (Y): HA 4.714 4.714 4.559 0.155 RESID 33 (Y): H 8.391 8.391 8.176 0.215 RESID 34 (Q): HA 4.217 4.217 4.053 0.164 RESID 34 (Q): H 8.784 8.784 8.791 -0.007 N HA C CA CB H RESID 3 (L): ----- -0.213 ----- ----- ----- 0.275 RESID 4 (E): ----- -0.167 ----- ----- ----- -0.559 RESID 5 (I): ----- -0.882 ----- ----- ----- -0.101 RESID 6 (F): ----- -0.073 ----- ----- ----- 0.245 RESID 7 (K): ----- 0.225 ----- ----- ----- -0.136 RESID 8 (A): ----- 0.771 ----- ----- ----- 0.024 RESID 9 (C): ----- 0.319 ----- ----- ----- 0.139 RESID 10 (N): ----- 0.069 ----- ----- ----- 0.405 RESID 11 (P): ----- -0.544 ----- ----- ----- ----- RESID 12 (S): ----- -0.006 ----- ----- ----- -0.031 RESID 13 (N): ----- 0.120 ----- ----- ----- -0.392 RESID 14 (D): ----- -0.323 ----- ----- ----- 0.585 RESID 15 (Q): ----- 0.298 ----- ----- ----- -0.049 RESID 16 (C): ----- 0.570 ----- ----- ----- 1.017 RESID 17 (C): ----- 0.232 ----- ----- ----- 0.696 RESID 18 (K): ----- -0.079 ----- ----- ----- 0.461 RESID 19 (S): ----- -0.010 ----- ----- ----- 0.613 RESID 20 (S): ----- 0.400 ----- ----- ----- -1.071 RESID 21 (K): ----- -0.470 ----- ----- ----- -0.446 RESID 22 (L): ----- 0.861 ----- ----- ----- -0.636 RESID 23 (V): ----- 0.008 ----- ----- ----- 0.953 RESID 24 (C): ----- -0.557 ----- ----- ----- 0.634 RESID 25 (S): ----- 0.308 ----- ----- ----- -0.613 RESID 26 (R): ----- -0.190 ----- ----- ----- 0.816 RESID 27 (K): ----- -0.015 ----- ----- ----- -0.023 RESID 28 (T): ----- 0.252 ----- ----- ----- -0.486 RESID 29 (R): ----- -0.102 ----- ----- ----- -1.055 RESID 30 (A): ----- 0.729 ----- ----- ----- -0.234 RESID 31 (C): ----- -0.306 ----- ----- ----- 0.263 RESID 32 (K): ----- -0.488 ----- ----- ----- 0.875 RESID 33 (Y): ----- 0.155 ----- ----- ----- 0.215 RESID 34 (Q): ----- 0.164 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 33 Average Difference: -0.045 +/- 0.402 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: 0.552 ppm Count: 32 Average Difference: -0.064 +/- 0.557 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.543 0.439 RESID 2 (C): H 8.262 8.262 8.546 -0.284 RESID 3 (L): HA 4.426 4.426 4.601 -0.175 RESID 3 (L): H 8.712 8.712 8.461 0.251 RESID 4 (E): HA 4.145 4.145 4.292 -0.147 RESID 4 (E): H 7.833 7.833 8.406 -0.573 RESID 5 (I): HA 3.160 3.160 4.016 -0.856 RESID 5 (I): H 7.910 7.910 7.932 -0.022 RESID 6 (F): HA 4.208 4.208 4.197 0.011 RESID 6 (F): H 8.035 8.035 7.848 0.187 RESID 7 (K): HA 4.346 4.346 4.110 0.236 RESID 7 (K): H 7.824 7.824 7.940 -0.116 RESID 8 (A): HA 4.753 4.753 4.006 0.747 RESID 8 (A): H 8.296 8.296 8.204 0.092 RESID 9 (C): HA 4.827 4.827 5.001 -0.174 RESID 9 (C): H 8.497 8.497 8.344 0.153 RESID 10 (N): HA 5.178 5.178 5.129 0.049 RESID 10 (N): H 9.168 9.168 8.820 0.348 RESID 11 (P): HA 3.940 3.940 4.414 -0.474 RESID 12 (S): HA 4.468 4.468 4.442 0.026 RESID 12 (S): H 7.850 7.850 7.989 -0.139 RESID 13 (N): HA 4.678 4.678 4.569 0.109 RESID 13 (N): H 7.671 7.671 8.143 -0.472 RESID 14 (D): HA 4.122 4.122 4.460 -0.338 RESID 14 (D): H 8.755 8.755 8.184 0.571 RESID 15 (Q): HA 4.636 4.636 4.343 0.293 RESID 15 (Q): H 8.113 8.113 8.108 0.005 RESID 16 (C): HA 4.900 4.900 4.326 0.574 RESID 16 (C): H 9.300 9.300 8.252 1.048 RESID 17 (C): HA 4.549 4.549 4.331 0.218 RESID 17 (C): H 9.384 9.384 8.627 0.757 RESID 18 (K): HA 4.251 4.251 4.325 -0.074 RESID 18 (K): H 9.050 9.050 8.714 0.336 RESID 19 (S): HA 4.289 4.289 4.374 -0.085 RESID 19 (S): H 9.073 9.073 8.411 0.662 RESID 20 (S): HA 4.719 4.719 4.426 0.293 RESID 20 (S): H 6.796 6.796 7.979 -1.183 RESID 21 (K): HA 3.880 3.880 4.359 -0.479 RESID 21 (K): H 8.063 8.063 8.441 -0.378 RESID 22 (L): HA 5.148 5.148 4.305 0.843 RESID 22 (L): H 6.978 6.978 7.624 -0.646 RESID 23 (V): HA 4.352 4.352 4.342 0.010 RESID 23 (V): H 9.164 9.164 8.115 1.049 RESID 24 (C): HA 4.541 4.541 5.106 -0.565 RESID 24 (C): H 9.637 9.637 9.018 0.619 RESID 25 (S): HA 4.466 4.466 4.155 0.311 RESID 25 (S): H 7.843 7.843 8.449 -0.606 RESID 26 (R): HA 3.950 3.950 4.139 -0.189 RESID 26 (R): H 9.127 9.127 8.355 0.772 RESID 27 (K): HA 4.433 4.433 4.471 -0.038 RESID 27 (K): H 7.898 7.898 7.951 -0.053 RESID 28 (T): HA 4.413 4.413 4.168 0.245 RESID 28 (T): H 7.706 7.706 8.127 -0.421 RESID 29 (R): HA 3.838 3.838 3.952 -0.114 RESID 29 (R): H 7.413 7.413 8.426 -1.013 RESID 30 (A): HA 5.248 5.248 4.421 0.827 RESID 30 (A): H 7.349 7.349 7.657 -0.308 RESID 31 (C): HA 4.900 4.900 5.202 -0.302 RESID 31 (C): H 8.573 8.573 8.335 0.238 RESID 32 (K): HA 4.625 4.625 5.078 -0.453 RESID 32 (K): H 9.543 9.543 8.717 0.826 RESID 33 (Y): HA 4.714 4.714 4.485 0.229 RESID 33 (Y): H 8.391 8.391 8.403 -0.012 RESID 34 (Q): HA 4.217 4.217 4.083 0.134 RESID 34 (Q): H 8.784 8.784 8.492 0.292 N HA C CA CB H RESID 3 (L): ----- -0.175 ----- ----- ----- 0.251 RESID 4 (E): ----- -0.147 ----- ----- ----- -0.573 RESID 5 (I): ----- -0.856 ----- ----- ----- -0.022 RESID 6 (F): ----- 0.011 ----- ----- ----- 0.187 RESID 7 (K): ----- 0.236 ----- ----- ----- -0.116 RESID 8 (A): ----- 0.747 ----- ----- ----- 0.092 RESID 9 (C): ----- -0.174 ----- ----- ----- 0.153 RESID 10 (N): ----- 0.049 ----- ----- ----- 0.348 RESID 11 (P): ----- -0.474 ----- ----- ----- ----- RESID 12 (S): ----- 0.026 ----- ----- ----- -0.139 RESID 13 (N): ----- 0.109 ----- ----- ----- -0.472 RESID 14 (D): ----- -0.338 ----- ----- ----- 0.571 RESID 15 (Q): ----- 0.293 ----- ----- ----- 0.005 RESID 16 (C): ----- 0.574 ----- ----- ----- 1.048 RESID 17 (C): ----- 0.218 ----- ----- ----- 0.757 RESID 18 (K): ----- -0.074 ----- ----- ----- 0.336 RESID 19 (S): ----- -0.085 ----- ----- ----- 0.662 RESID 20 (S): ----- 0.293 ----- ----- ----- -1.183 RESID 21 (K): ----- -0.479 ----- ----- ----- -0.378 RESID 22 (L): ----- 0.843 ----- ----- ----- -0.646 RESID 23 (V): ----- 0.010 ----- ----- ----- 1.049 RESID 24 (C): ----- -0.565 ----- ----- ----- 0.619 RESID 25 (S): ----- 0.311 ----- ----- ----- -0.606 RESID 26 (R): ----- -0.189 ----- ----- ----- 0.772 RESID 27 (K): ----- -0.038 ----- ----- ----- -0.053 RESID 28 (T): ----- 0.245 ----- ----- ----- -0.421 RESID 29 (R): ----- -0.114 ----- ----- ----- -1.013 RESID 30 (A): ----- 0.827 ----- ----- ----- -0.308 RESID 31 (C): ----- -0.302 ----- ----- ----- 0.238 RESID 32 (K): ----- -0.453 ----- ----- ----- 0.826 RESID 33 (Y): ----- 0.229 ----- ----- ----- -0.012 RESID 34 (Q): ----- 0.134 ----- ----- ----- 0.292 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 33 Average Difference: -0.034 +/- 0.396 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: 0.559 ppm Count: 32 Average Difference: -0.062 +/- 0.564 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.982 4.982 4.599 0.383 RESID 2 (C): H 8.262 8.262 8.193 0.069 RESID 3 (L): HA 4.426 4.426 4.552 -0.126 RESID 3 (L): H 8.712 8.712 8.409 0.303 RESID 4 (E): HA 4.145 4.145 4.096 0.049 RESID 4 (E): H 7.833 7.833 8.369 -0.536 RESID 5 (I): HA 3.160 3.160 3.989 -0.829 RESID 5 (I): H 7.910 7.910 7.859 0.051 RESID 6 (F): HA 4.208 4.208 4.309 -0.101 RESID 6 (F): H 8.035 8.035 7.790 0.245 RESID 7 (K): HA 4.346 4.346 4.104 0.242 RESID 7 (K): H 7.824 7.824 7.819 0.005 RESID 8 (A): HA 4.753 4.753 3.965 0.788 RESID 8 (A): H 8.296 8.296 8.234 0.062 RESID 9 (C): HA 4.827 4.827 4.954 -0.127 RESID 9 (C): H 8.497 8.497 8.425 0.072 RESID 10 (N): HA 5.178 5.178 5.048 0.130 RESID 10 (N): H 9.168 9.168 8.535 0.633 RESID 11 (P): HA 3.940 3.940 4.407 -0.467 RESID 12 (S): HA 4.468 4.468 4.444 0.024 RESID 12 (S): H 7.850 7.850 7.904 -0.054 RESID 13 (N): HA 4.678 4.678 4.599 0.079 RESID 13 (N): H 7.671 7.671 7.979 -0.308 RESID 14 (D): HA 4.122 4.122 4.463 -0.341 RESID 14 (D): H 8.755 8.755 8.093 0.662 RESID 15 (Q): HA 4.636 4.636 4.372 0.264 RESID 15 (Q): H 8.113 8.113 8.223 -0.110 RESID 16 (C): HA 4.900 4.900 4.285 0.615 RESID 16 (C): H 9.300 9.300 8.303 0.997 RESID 17 (C): HA 4.549 4.549 4.239 0.310 RESID 17 (C): H 9.384 9.384 8.218 1.166 RESID 18 (K): HA 4.251 4.251 4.306 -0.055 RESID 18 (K): H 9.050 9.050 8.620 0.430 RESID 19 (S): HA 4.289 4.289 4.319 -0.030 RESID 19 (S): H 9.073 9.073 8.476 0.597 RESID 20 (S): HA 4.719 4.719 4.338 0.381 RESID 20 (S): H 6.796 6.796 8.180 -1.384 RESID 21 (K): HA 3.880 3.880 4.277 -0.397 RESID 21 (K): H 8.063 8.063 8.422 -0.359 RESID 22 (L): HA 5.148 5.148 4.061 1.087 RESID 22 (L): H 6.978 6.978 7.037 -0.059 RESID 23 (V): HA 4.352 4.352 4.299 0.053 RESID 23 (V): H 9.164 9.164 8.166 0.998 RESID 24 (C): HA 4.541 4.541 5.150 -0.609 RESID 24 (C): H 9.637 9.637 8.969 0.668 RESID 25 (S): HA 4.466 4.466 4.188 0.278 RESID 25 (S): H 7.843 7.843 8.477 -0.634 RESID 26 (R): HA 3.950 3.950 4.157 -0.207 RESID 26 (R): H 9.127 9.127 8.365 0.762 RESID 27 (K): HA 4.433 4.433 4.497 -0.064 RESID 27 (K): H 7.898 7.898 7.939 -0.041 RESID 28 (T): HA 4.413 4.413 4.086 0.327 RESID 28 (T): H 7.706 7.706 8.141 -0.435 RESID 29 (R): HA 3.838 3.838 3.915 -0.077 RESID 29 (R): H 7.413 7.413 8.466 -1.053 RESID 30 (A): HA 5.248 5.248 4.355 0.893 RESID 30 (A): H 7.349 7.349 7.804 -0.455 RESID 31 (C): HA 4.900 4.900 5.169 -0.269 RESID 31 (C): H 8.573 8.573 8.312 0.261 RESID 32 (K): HA 4.625 4.625 4.856 -0.231 RESID 32 (K): H 9.543 9.543 8.642 0.901 RESID 33 (Y): HA 4.714 4.714 4.376 0.338 RESID 33 (Y): H 8.391 8.391 8.426 -0.035 RESID 34 (Q): HA 4.217 4.217 4.216 0.001 RESID 34 (Q): H 8.784 8.784 8.817 -0.033 N HA C CA CB H RESID 3 (L): ----- -0.126 ----- ----- ----- 0.303 RESID 4 (E): ----- 0.049 ----- ----- ----- -0.536 RESID 5 (I): ----- -0.829 ----- ----- ----- 0.051 RESID 6 (F): ----- -0.101 ----- ----- ----- 0.245 RESID 7 (K): ----- 0.242 ----- ----- ----- 0.005 RESID 8 (A): ----- 0.788 ----- ----- ----- 0.062 RESID 9 (C): ----- -0.127 ----- ----- ----- 0.072 RESID 10 (N): ----- 0.130 ----- ----- ----- 0.633 RESID 11 (P): ----- -0.467 ----- ----- ----- ----- RESID 12 (S): ----- 0.024 ----- ----- ----- -0.054 RESID 13 (N): ----- 0.079 ----- ----- ----- -0.308 RESID 14 (D): ----- -0.341 ----- ----- ----- 0.662 RESID 15 (Q): ----- 0.264 ----- ----- ----- -0.110 RESID 16 (C): ----- 0.615 ----- ----- ----- 0.997 RESID 17 (C): ----- 0.310 ----- ----- ----- 1.166 RESID 18 (K): ----- -0.055 ----- ----- ----- 0.430 RESID 19 (S): ----- -0.030 ----- ----- ----- 0.597 RESID 20 (S): ----- 0.381 ----- ----- ----- -1.384 RESID 21 (K): ----- -0.397 ----- ----- ----- -0.359 RESID 22 (L): ----- 1.087 ----- ----- ----- -0.059 RESID 23 (V): ----- 0.053 ----- ----- ----- 0.998 RESID 24 (C): ----- -0.609 ----- ----- ----- 0.668 RESID 25 (S): ----- 0.278 ----- ----- ----- -0.634 RESID 26 (R): ----- -0.207 ----- ----- ----- 0.762 RESID 27 (K): ----- -0.064 ----- ----- ----- -0.041 RESID 28 (T): ----- 0.327 ----- ----- ----- -0.435 RESID 29 (R): ----- -0.077 ----- ----- ----- -1.053 RESID 30 (A): ----- 0.893 ----- ----- ----- -0.455 RESID 31 (C): ----- -0.269 ----- ----- ----- 0.261 RESID 32 (K): ----- -0.231 ----- ----- ----- 0.901 RESID 33 (Y): ----- 0.338 ----- ----- ----- -0.035 RESID 34 (Q): ----- 0.001 ----- ----- ----- -0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 33 Average Difference: -0.070 +/- 0.412 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: 32 Average Difference: -0.106 +/- 0.590 ppm