For BMRB entry 25129: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.485 0.098 RESID 2 (C): H 7.947 7.947 8.382 -0.435 RESID 3 (G): H 7.215 7.215 7.229 -0.014 RESID 4 (G): H 7.860 7.860 8.131 -0.271 RESID 5 (S): HA 4.743 4.743 4.842 -0.099 RESID 5 (S): H 7.954 7.954 8.431 -0.477 RESID 6 (C): HA 4.354 4.354 4.490 -0.136 RESID 6 (C): H 8.675 8.675 9.072 -0.397 RESID 7 (F): HA 4.432 4.432 4.503 -0.071 RESID 7 (F): H 8.274 8.274 8.461 -0.187 RESID 8 (G): H 8.181 8.181 7.464 0.717 RESID 9 (G): H 7.766 7.766 7.356 0.410 RESID 10 (C): HA 4.954 4.954 4.508 0.446 RESID 10 (C): H 8.933 8.933 8.525 0.408 RESID 14 (C): HA 5.208 5.208 5.080 0.128 RESID 14 (C): H 8.409 8.409 7.873 0.536 RESID 15 (S): HA 4.858 4.858 4.715 0.143 RESID 15 (S): H 9.120 9.120 8.339 0.781 RESID 16 (C): HA 5.038 5.038 4.976 0.062 RESID 16 (C): H 9.014 9.014 8.548 0.466 RESID 17 (Y): HA 4.639 4.639 4.678 -0.039 RESID 17 (Y): H 9.557 9.557 9.121 0.436 RESID 18 (A): HA 3.820 3.820 3.704 0.116 RESID 18 (A): H 8.781 8.781 8.601 0.180 RESID 19 (R): HA 3.851 3.851 3.894 -0.043 RESID 19 (R): H 8.533 8.533 8.560 -0.027 RESID 20 (T): HA 4.769 4.769 4.564 0.205 RESID 20 (T): H 8.239 8.239 7.453 0.786 RESID 21 (C): HA 5.185 5.185 5.691 -0.506 RESID 21 (C): H 8.569 8.569 8.974 -0.405 RESID 22 (F): HA 5.079 5.079 4.769 0.310 RESID 22 (F): H 9.600 9.600 8.212 1.388 RESID 23 (R): HA 4.396 4.396 4.680 -0.284 RESID 23 (R): H 8.563 8.563 7.861 0.702 RESID 24 (D): HA 4.371 4.371 4.352 0.019 RESID 24 (D): H 9.081 9.081 8.621 0.460 RESID 25 (G): H 8.638 8.638 8.536 0.102 RESID 26 (L): HA 5.020 5.020 4.704 0.316 RESID 26 (L): H 8.042 8.042 7.855 0.187 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.014 RESID 4 (G): ----- ----- ----- ----- ----- -0.271 RESID 5 (S): ----- -0.099 ----- ----- ----- -0.477 RESID 6 (C): ----- -0.136 ----- ----- ----- -0.397 RESID 7 (F): ----- -0.071 ----- ----- ----- -0.187 RESID 8 (G): ----- ----- ----- ----- ----- 0.717 RESID 9 (G): ----- ----- ----- ----- ----- 0.410 RESID 10 (C): ----- 0.446 ----- ----- ----- 0.408 RESID 14 (C): ----- 0.128 ----- ----- ----- 0.536 RESID 15 (S): ----- 0.143 ----- ----- ----- 0.781 RESID 16 (C): ----- 0.062 ----- ----- ----- 0.466 RESID 17 (Y): ----- -0.039 ----- ----- ----- 0.436 RESID 18 (A): ----- 0.116 ----- ----- ----- 0.180 RESID 19 (R): ----- -0.043 ----- ----- ----- -0.027 RESID 20 (T): ----- 0.205 ----- ----- ----- 0.786 RESID 21 (C): ----- -0.506 ----- ----- ----- -0.405 RESID 22 (F): ----- 0.310 ----- ----- ----- 1.388 RESID 23 (R): ----- -0.284 ----- ----- ----- 0.702 RESID 24 (D): ----- 0.019 ----- ----- ----- 0.460 RESID 25 (G): ----- ----- ----- ----- ----- 0.102 RESID 26 (L): ----- 0.316 ----- ----- ----- 0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 27 Average Difference: -0.044 +/- 0.358 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: 0.536 ppm Count: 22 Average Difference: -0.243 +/- 0.489 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.449 0.134 RESID 2 (C): H 7.947 7.947 8.156 -0.209 RESID 3 (G): H 7.215 7.215 7.440 -0.225 RESID 4 (G): H 7.860 7.860 8.228 -0.368 RESID 5 (S): HA 4.743 4.743 4.830 -0.087 RESID 5 (S): H 7.954 7.954 8.395 -0.441 RESID 6 (C): HA 4.354 4.354 4.527 -0.173 RESID 6 (C): H 8.675 8.675 8.898 -0.223 RESID 7 (F): HA 4.432 4.432 4.514 -0.082 RESID 7 (F): H 8.274 8.274 8.342 -0.068 RESID 8 (G): H 8.181 8.181 7.596 0.585 RESID 9 (G): H 7.766 7.766 7.315 0.451 RESID 10 (C): HA 4.954 4.954 4.381 0.573 RESID 10 (C): H 8.933 8.933 8.509 0.424 RESID 14 (C): HA 5.208 5.208 5.167 0.041 RESID 14 (C): H 8.409 8.409 7.932 0.477 RESID 15 (S): HA 4.858 4.858 4.882 -0.024 RESID 15 (S): H 9.120 9.120 8.698 0.422 RESID 16 (C): HA 5.038 5.038 5.423 -0.385 RESID 16 (C): H 9.014 9.014 8.592 0.422 RESID 17 (Y): HA 4.639 4.639 4.607 0.032 RESID 17 (Y): H 9.557 9.557 9.025 0.532 RESID 18 (A): HA 3.820 3.820 3.774 0.046 RESID 18 (A): H 8.781 8.781 8.661 0.120 RESID 19 (R): HA 3.851 3.851 4.044 -0.193 RESID 19 (R): H 8.533 8.533 8.728 -0.195 RESID 20 (T): HA 4.769 4.769 4.632 0.137 RESID 20 (T): H 8.239 8.239 7.751 0.488 RESID 21 (C): HA 5.185 5.185 5.805 -0.620 RESID 21 (C): H 8.569 8.569 8.675 -0.106 RESID 22 (F): HA 5.079 5.079 4.675 0.404 RESID 22 (F): H 9.600 9.600 8.506 1.094 RESID 23 (R): HA 4.396 4.396 4.665 -0.269 RESID 23 (R): H 8.563 8.563 7.876 0.687 RESID 24 (D): HA 4.371 4.371 4.667 -0.296 RESID 24 (D): H 9.081 9.081 8.131 0.950 RESID 25 (G): H 8.638 8.638 8.781 -0.143 RESID 26 (L): HA 5.020 5.020 4.822 0.198 RESID 26 (L): H 8.042 8.042 7.347 0.695 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.225 RESID 4 (G): ----- ----- ----- ----- ----- -0.368 RESID 5 (S): ----- -0.087 ----- ----- ----- -0.441 RESID 6 (C): ----- -0.173 ----- ----- ----- -0.223 RESID 7 (F): ----- -0.082 ----- ----- ----- -0.068 RESID 8 (G): ----- ----- ----- ----- ----- 0.585 RESID 9 (G): ----- ----- ----- ----- ----- 0.451 RESID 10 (C): ----- 0.573 ----- ----- ----- 0.424 RESID 14 (C): ----- 0.041 ----- ----- ----- 0.477 RESID 15 (S): ----- -0.024 ----- ----- ----- 0.422 RESID 16 (C): ----- -0.385 ----- ----- ----- 0.422 RESID 17 (Y): ----- 0.032 ----- ----- ----- 0.532 RESID 18 (A): ----- 0.046 ----- ----- ----- 0.120 RESID 19 (R): ----- -0.193 ----- ----- ----- -0.195 RESID 20 (T): ----- 0.137 ----- ----- ----- 0.488 RESID 21 (C): ----- -0.620 ----- ----- ----- -0.106 RESID 22 (F): ----- 0.404 ----- ----- ----- 1.094 RESID 23 (R): ----- -0.269 ----- ----- ----- 0.687 RESID 24 (D): ----- -0.296 ----- ----- ----- 0.950 RESID 25 (G): ----- ----- ----- ----- ----- -0.143 RESID 26 (L): ----- 0.198 ----- ----- ----- 0.695 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 27 Average Difference: 0.016 +/- 0.370 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: 0.498 ppm Count: 22 Average Difference: -0.244 +/- 0.444 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.483 0.100 RESID 2 (C): H 7.947 7.947 8.171 -0.224 RESID 3 (G): H 7.215 7.215 7.704 -0.489 RESID 4 (G): H 7.860 7.860 8.092 -0.233 RESID 5 (S): HA 4.743 4.743 4.828 -0.085 RESID 5 (S): H 7.954 7.954 8.500 -0.546 RESID 6 (C): HA 4.354 4.354 4.529 -0.175 RESID 6 (C): H 8.675 8.675 9.058 -0.383 RESID 7 (F): HA 4.432 4.432 4.424 0.008 RESID 7 (F): H 8.274 8.274 8.177 0.097 RESID 8 (G): H 8.181 8.181 7.869 0.312 RESID 9 (G): H 7.766 7.766 7.358 0.408 RESID 10 (C): HA 4.954 4.954 4.487 0.467 RESID 10 (C): H 8.933 8.933 8.504 0.429 RESID 14 (C): HA 5.208 5.208 5.143 0.065 RESID 14 (C): H 8.409 8.409 7.951 0.458 RESID 15 (S): HA 4.858 4.858 4.860 -0.002 RESID 15 (S): H 9.120 9.120 8.597 0.523 RESID 16 (C): HA 5.038 5.038 5.425 -0.387 RESID 16 (C): H 9.014 9.014 8.491 0.523 RESID 17 (Y): HA 4.639 4.639 4.620 0.019 RESID 17 (Y): H 9.557 9.557 9.105 0.452 RESID 18 (A): HA 3.820 3.820 3.812 0.008 RESID 18 (A): H 8.781 8.781 8.793 -0.012 RESID 19 (R): HA 3.851 3.851 4.028 -0.177 RESID 19 (R): H 8.533 8.533 8.734 -0.201 RESID 20 (T): HA 4.769 4.769 4.608 0.161 RESID 20 (T): H 8.239 8.239 7.719 0.520 RESID 21 (C): HA 5.185 5.185 5.835 -0.650 RESID 21 (C): H 8.569 8.569 8.742 -0.173 RESID 22 (F): HA 5.079 5.079 4.690 0.389 RESID 22 (F): H 9.600 9.600 8.426 1.174 RESID 23 (R): HA 4.396 4.396 4.667 -0.271 RESID 23 (R): H 8.563 8.563 7.933 0.630 RESID 24 (D): HA 4.371 4.371 4.700 -0.329 RESID 24 (D): H 9.081 9.081 8.157 0.924 RESID 25 (G): H 8.638 8.638 8.811 -0.173 RESID 26 (L): HA 5.020 5.020 4.801 0.219 RESID 26 (L): H 8.042 8.042 7.291 0.751 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.489 RESID 4 (G): ----- ----- ----- ----- ----- -0.233 RESID 5 (S): ----- -0.085 ----- ----- ----- -0.546 RESID 6 (C): ----- -0.175 ----- ----- ----- -0.383 RESID 7 (F): ----- 0.008 ----- ----- ----- 0.097 RESID 8 (G): ----- ----- ----- ----- ----- 0.312 RESID 9 (G): ----- ----- ----- ----- ----- 0.408 RESID 10 (C): ----- 0.467 ----- ----- ----- 0.429 RESID 14 (C): ----- 0.065 ----- ----- ----- 0.458 RESID 15 (S): ----- -0.002 ----- ----- ----- 0.523 RESID 16 (C): ----- -0.387 ----- ----- ----- 0.523 RESID 17 (Y): ----- 0.019 ----- ----- ----- 0.452 RESID 18 (A): ----- 0.008 ----- ----- ----- -0.012 RESID 19 (R): ----- -0.177 ----- ----- ----- -0.201 RESID 20 (T): ----- 0.161 ----- ----- ----- 0.520 RESID 21 (C): ----- -0.650 ----- ----- ----- -0.173 RESID 22 (F): ----- 0.389 ----- ----- ----- 1.174 RESID 23 (R): ----- -0.271 ----- ----- ----- 0.630 RESID 24 (D): ----- -0.329 ----- ----- ----- 0.924 RESID 25 (G): ----- ----- ----- ----- ----- -0.173 RESID 26 (L): ----- 0.219 ----- ----- ----- 0.751 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 27 Average Difference: 0.026 +/- 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: 0.512 ppm Count: 22 Average Difference: -0.217 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.408 0.175 RESID 2 (C): H 7.947 7.947 7.622 0.325 RESID 3 (G): H 7.215 7.215 7.308 -0.093 RESID 4 (G): H 7.860 7.860 8.213 -0.353 RESID 5 (S): HA 4.743 4.743 4.908 -0.165 RESID 5 (S): H 7.954 7.954 8.179 -0.225 RESID 6 (C): HA 4.354 4.354 4.470 -0.116 RESID 6 (C): H 8.675 8.675 9.180 -0.505 RESID 7 (F): HA 4.432 4.432 4.484 -0.052 RESID 7 (F): H 8.274 8.274 8.033 0.241 RESID 8 (G): H 8.181 8.181 7.486 0.695 RESID 9 (G): H 7.766 7.766 7.324 0.442 RESID 10 (C): HA 4.954 4.954 4.562 0.392 RESID 10 (C): H 8.933 8.933 8.500 0.433 RESID 14 (C): HA 5.208 5.208 4.780 0.428 RESID 14 (C): H 8.409 8.409 8.069 0.340 RESID 15 (S): HA 4.858 4.858 4.727 0.131 RESID 15 (S): H 9.120 9.120 8.739 0.381 RESID 16 (C): HA 5.038 5.038 5.050 -0.012 RESID 16 (C): H 9.014 9.014 8.567 0.447 RESID 17 (Y): HA 4.639 4.639 4.626 0.013 RESID 17 (Y): H 9.557 9.557 9.200 0.357 RESID 18 (A): HA 3.820 3.820 3.737 0.083 RESID 18 (A): H 8.781 8.781 8.763 0.018 RESID 19 (R): HA 3.851 3.851 3.944 -0.093 RESID 19 (R): H 8.533 8.533 8.617 -0.084 RESID 20 (T): HA 4.769 4.769 4.587 0.182 RESID 20 (T): H 8.239 8.239 7.588 0.651 RESID 21 (C): HA 5.185 5.185 5.559 -0.374 RESID 21 (C): H 8.569 8.569 8.948 -0.379 RESID 22 (F): HA 5.079 5.079 4.693 0.386 RESID 22 (F): H 9.600 9.600 8.158 1.442 RESID 23 (R): HA 4.396 4.396 4.623 -0.227 RESID 23 (R): H 8.563 8.563 7.938 0.625 RESID 24 (D): HA 4.371 4.371 4.657 -0.286 RESID 24 (D): H 9.081 9.081 8.096 0.985 RESID 25 (G): H 8.638 8.638 8.664 -0.026 RESID 26 (L): HA 5.020 5.020 4.682 0.338 RESID 26 (L): H 8.042 8.042 7.263 0.779 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.093 RESID 4 (G): ----- ----- ----- ----- ----- -0.353 RESID 5 (S): ----- -0.165 ----- ----- ----- -0.225 RESID 6 (C): ----- -0.116 ----- ----- ----- -0.505 RESID 7 (F): ----- -0.052 ----- ----- ----- 0.241 RESID 8 (G): ----- ----- ----- ----- ----- 0.695 RESID 9 (G): ----- ----- ----- ----- ----- 0.442 RESID 10 (C): ----- 0.392 ----- ----- ----- 0.433 RESID 14 (C): ----- 0.428 ----- ----- ----- 0.340 RESID 15 (S): ----- 0.131 ----- ----- ----- 0.381 RESID 16 (C): ----- -0.012 ----- ----- ----- 0.447 RESID 17 (Y): ----- 0.013 ----- ----- ----- 0.357 RESID 18 (A): ----- 0.083 ----- ----- ----- 0.018 RESID 19 (R): ----- -0.093 ----- ----- ----- -0.084 RESID 20 (T): ----- 0.182 ----- ----- ----- 0.651 RESID 21 (C): ----- -0.374 ----- ----- ----- -0.379 RESID 22 (F): ----- 0.386 ----- ----- ----- 1.442 RESID 23 (R): ----- -0.227 ----- ----- ----- 0.625 RESID 24 (D): ----- -0.286 ----- ----- ----- 0.985 RESID 25 (G): ----- ----- ----- ----- ----- -0.026 RESID 26 (L): ----- 0.338 ----- ----- ----- 0.779 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 27 Average Difference: -0.051 +/- 0.341 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: 0.551 ppm Count: 22 Average Difference: -0.295 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.437 0.146 RESID 2 (C): H 7.947 7.947 7.641 0.306 RESID 3 (G): H 7.215 7.215 7.238 -0.023 RESID 4 (G): H 7.860 7.860 8.188 -0.328 RESID 5 (S): HA 4.743 4.743 4.830 -0.087 RESID 5 (S): H 7.954 7.954 8.358 -0.404 RESID 6 (C): HA 4.354 4.354 4.391 -0.037 RESID 6 (C): H 8.675 8.675 9.251 -0.576 RESID 7 (F): HA 4.432 4.432 4.528 -0.096 RESID 7 (F): H 8.274 8.274 8.401 -0.127 RESID 8 (G): H 8.181 8.181 7.440 0.741 RESID 9 (G): H 7.766 7.766 7.393 0.373 RESID 10 (C): HA 4.954 4.954 4.435 0.519 RESID 10 (C): H 8.933 8.933 8.507 0.426 RESID 14 (C): HA 5.208 5.208 4.861 0.347 RESID 14 (C): H 8.409 8.409 7.960 0.449 RESID 15 (S): HA 4.858 4.858 4.830 0.028 RESID 15 (S): H 9.120 9.120 8.687 0.433 RESID 16 (C): HA 5.038 5.038 5.005 0.033 RESID 16 (C): H 9.014 9.014 8.483 0.531 RESID 17 (Y): HA 4.639 4.639 4.649 -0.010 RESID 17 (Y): H 9.557 9.557 9.320 0.237 RESID 18 (A): HA 3.820 3.820 3.663 0.157 RESID 18 (A): H 8.781 8.781 8.379 0.402 RESID 19 (R): HA 3.851 3.851 3.911 -0.060 RESID 19 (R): H 8.533 8.533 8.509 0.024 RESID 20 (T): HA 4.769 4.769 4.541 0.228 RESID 20 (T): H 8.239 8.239 7.183 1.056 RESID 21 (C): HA 5.185 5.185 5.570 -0.385 RESID 21 (C): H 8.569 8.569 8.861 -0.292 RESID 22 (F): HA 5.079 5.079 4.669 0.410 RESID 22 (F): H 9.600 9.600 8.130 1.470 RESID 23 (R): HA 4.396 4.396 4.628 -0.232 RESID 23 (R): H 8.563 8.563 7.699 0.864 RESID 24 (D): HA 4.371 4.371 4.708 -0.337 RESID 24 (D): H 9.081 9.081 7.930 1.151 RESID 25 (G): H 8.638 8.638 8.795 -0.157 RESID 26 (L): HA 5.020 5.020 4.705 0.315 RESID 26 (L): H 8.042 8.042 7.232 0.810 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.023 RESID 4 (G): ----- ----- ----- ----- ----- -0.328 RESID 5 (S): ----- -0.087 ----- ----- ----- -0.404 RESID 6 (C): ----- -0.037 ----- ----- ----- -0.576 RESID 7 (F): ----- -0.096 ----- ----- ----- -0.127 RESID 8 (G): ----- ----- ----- ----- ----- 0.741 RESID 9 (G): ----- ----- ----- ----- ----- 0.373 RESID 10 (C): ----- 0.519 ----- ----- ----- 0.426 RESID 14 (C): ----- 0.347 ----- ----- ----- 0.449 RESID 15 (S): ----- 0.028 ----- ----- ----- 0.433 RESID 16 (C): ----- 0.033 ----- ----- ----- 0.531 RESID 17 (Y): ----- -0.010 ----- ----- ----- 0.237 RESID 18 (A): ----- 0.157 ----- ----- ----- 0.402 RESID 19 (R): ----- -0.060 ----- ----- ----- 0.024 RESID 20 (T): ----- 0.228 ----- ----- ----- 1.056 RESID 21 (C): ----- -0.385 ----- ----- ----- -0.292 RESID 22 (F): ----- 0.410 ----- ----- ----- 1.470 RESID 23 (R): ----- -0.232 ----- ----- ----- 0.864 RESID 24 (D): ----- -0.337 ----- ----- ----- 1.151 RESID 25 (G): ----- ----- ----- ----- ----- -0.157 RESID 26 (L): ----- 0.315 ----- ----- ----- 0.810 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 27 Average Difference: -0.028 +/- 0.360 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: 0.625 ppm Count: 22 Average Difference: -0.335 +/- 0.540 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.375 0.208 RESID 2 (C): H 7.947 7.947 7.648 0.299 RESID 3 (G): H 7.215 7.215 7.241 -0.026 RESID 4 (G): H 7.860 7.860 8.186 -0.326 RESID 5 (S): HA 4.743 4.743 4.827 -0.084 RESID 5 (S): H 7.954 7.954 8.322 -0.368 RESID 6 (C): HA 4.354 4.354 4.404 -0.050 RESID 6 (C): H 8.675 8.675 9.192 -0.517 RESID 7 (F): HA 4.432 4.432 4.536 -0.104 RESID 7 (F): H 8.274 8.274 8.394 -0.120 RESID 8 (G): H 8.181 8.181 7.428 0.753 RESID 9 (G): H 7.766 7.766 7.391 0.375 RESID 10 (C): HA 4.954 4.954 4.436 0.518 RESID 10 (C): H 8.933 8.933 8.508 0.425 RESID 14 (C): HA 5.208 5.208 4.838 0.370 RESID 14 (C): H 8.409 8.409 7.981 0.428 RESID 15 (S): HA 4.858 4.858 4.813 0.045 RESID 15 (S): H 9.120 9.120 8.643 0.477 RESID 16 (C): HA 5.038 5.038 4.996 0.042 RESID 16 (C): H 9.014 9.014 8.370 0.644 RESID 17 (Y): HA 4.639 4.639 4.654 -0.015 RESID 17 (Y): H 9.557 9.557 9.316 0.241 RESID 18 (A): HA 3.820 3.820 3.742 0.078 RESID 18 (A): H 8.781 8.781 8.441 0.340 RESID 19 (R): HA 3.851 3.851 3.938 -0.087 RESID 19 (R): H 8.533 8.533 8.619 -0.086 RESID 20 (T): HA 4.769 4.769 4.594 0.175 RESID 20 (T): H 8.239 8.239 7.221 1.018 RESID 21 (C): HA 5.185 5.185 5.523 -0.338 RESID 21 (C): H 8.569 8.569 8.862 -0.293 RESID 22 (F): HA 5.079 5.079 4.672 0.407 RESID 22 (F): H 9.600 9.600 8.133 1.467 RESID 23 (R): HA 4.396 4.396 4.629 -0.233 RESID 23 (R): H 8.563 8.563 7.738 0.825 RESID 24 (D): HA 4.371 4.371 4.727 -0.356 RESID 24 (D): H 9.081 9.081 7.844 1.237 RESID 25 (G): H 8.638 8.638 8.770 -0.132 RESID 26 (L): HA 5.020 5.020 4.710 0.310 RESID 26 (L): H 8.042 8.042 7.238 0.804 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.026 RESID 4 (G): ----- ----- ----- ----- ----- -0.326 RESID 5 (S): ----- -0.084 ----- ----- ----- -0.368 RESID 6 (C): ----- -0.050 ----- ----- ----- -0.517 RESID 7 (F): ----- -0.104 ----- ----- ----- -0.120 RESID 8 (G): ----- ----- ----- ----- ----- 0.753 RESID 9 (G): ----- ----- ----- ----- ----- 0.375 RESID 10 (C): ----- 0.518 ----- ----- ----- 0.425 RESID 14 (C): ----- 0.370 ----- ----- ----- 0.428 RESID 15 (S): ----- 0.045 ----- ----- ----- 0.477 RESID 16 (C): ----- 0.042 ----- ----- ----- 0.644 RESID 17 (Y): ----- -0.015 ----- ----- ----- 0.241 RESID 18 (A): ----- 0.078 ----- ----- ----- 0.340 RESID 19 (R): ----- -0.087 ----- ----- ----- -0.086 RESID 20 (T): ----- 0.175 ----- ----- ----- 1.018 RESID 21 (C): ----- -0.338 ----- ----- ----- -0.293 RESID 22 (F): ----- 0.407 ----- ----- ----- 1.467 RESID 23 (R): ----- -0.233 ----- ----- ----- 0.825 RESID 24 (D): ----- -0.356 ----- ----- ----- 1.237 RESID 25 (G): ----- ----- ----- ----- ----- -0.132 RESID 26 (L): ----- 0.310 ----- ----- ----- 0.804 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 27 Average Difference: -0.027 +/- 0.354 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: 0.627 ppm Count: 22 Average Difference: -0.339 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.242 0.341 RESID 2 (C): H 7.947 7.947 8.193 -0.246 RESID 3 (G): H 7.215 7.215 6.461 0.754 RESID 4 (G): H 7.860 7.860 8.317 -0.457 RESID 5 (S): HA 4.743 4.743 4.862 -0.119 RESID 5 (S): H 7.954 7.954 8.262 -0.308 RESID 6 (C): HA 4.354 4.354 4.461 -0.107 RESID 6 (C): H 8.675 8.675 9.012 -0.337 RESID 7 (F): HA 4.432 4.432 4.495 -0.063 RESID 7 (F): H 8.274 8.274 8.062 0.212 RESID 8 (G): H 8.181 8.181 7.468 0.713 RESID 9 (G): H 7.766 7.766 7.434 0.332 RESID 10 (C): HA 4.954 4.954 4.516 0.438 RESID 10 (C): H 8.933 8.933 8.503 0.430 RESID 14 (C): HA 5.208 5.208 4.682 0.526 RESID 14 (C): H 8.409 8.409 7.961 0.448 RESID 15 (S): HA 4.858 4.858 4.741 0.117 RESID 15 (S): H 9.120 9.120 8.480 0.640 RESID 16 (C): HA 5.038 5.038 5.213 -0.175 RESID 16 (C): H 9.014 9.014 8.622 0.392 RESID 17 (Y): HA 4.639 4.639 4.664 -0.025 RESID 17 (Y): H 9.557 9.557 8.912 0.645 RESID 18 (A): HA 3.820 3.820 3.733 0.087 RESID 18 (A): H 8.781 8.781 8.506 0.275 RESID 19 (R): HA 3.851 3.851 3.993 -0.142 RESID 19 (R): H 8.533 8.533 8.562 -0.029 RESID 20 (T): HA 4.769 4.769 4.548 0.221 RESID 20 (T): H 8.239 8.239 7.351 0.888 RESID 21 (C): HA 5.185 5.185 5.744 -0.559 RESID 21 (C): H 8.569 8.569 8.808 -0.239 RESID 22 (F): HA 5.079 5.079 4.830 0.249 RESID 22 (F): H 9.600 9.600 8.725 0.875 RESID 23 (R): HA 4.396 4.396 4.405 -0.009 RESID 23 (R): H 8.563 8.563 7.893 0.670 RESID 24 (D): HA 4.371 4.371 3.782 0.589 RESID 24 (D): H 9.081 9.081 5.930 3.151 RESID 25 (G): H 8.638 8.638 8.631 0.007 RESID 26 (L): HA 5.020 5.020 4.807 0.213 RESID 26 (L): H 8.042 8.042 7.384 0.658 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.754 RESID 4 (G): ----- ----- ----- ----- ----- -0.457 RESID 5 (S): ----- -0.119 ----- ----- ----- -0.308 RESID 6 (C): ----- -0.107 ----- ----- ----- -0.337 RESID 7 (F): ----- -0.063 ----- ----- ----- 0.212 RESID 8 (G): ----- ----- ----- ----- ----- 0.713 RESID 9 (G): ----- ----- ----- ----- ----- 0.332 RESID 10 (C): ----- 0.438 ----- ----- ----- 0.430 RESID 14 (C): ----- 0.526 ----- ----- ----- 0.448 RESID 15 (S): ----- 0.117 ----- ----- ----- 0.640 RESID 16 (C): ----- -0.175 ----- ----- ----- 0.392 RESID 17 (Y): ----- -0.025 ----- ----- ----- 0.645 RESID 18 (A): ----- 0.087 ----- ----- ----- 0.275 RESID 19 (R): ----- -0.142 ----- ----- ----- -0.029 RESID 20 (T): ----- 0.221 ----- ----- ----- 0.888 RESID 21 (C): ----- -0.559 ----- ----- ----- -0.239 RESID 22 (F): ----- 0.249 ----- ----- ----- 0.875 RESID 23 (R): ----- -0.009 ----- ----- ----- 0.670 RESID 24 (D): ----- 0.589 ----- ----- ----- 3.151 RESID 25 (G): ----- ----- ----- ----- ----- 0.007 RESID 26 (L): ----- 0.213 ----- ----- ----- 0.658 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 27 Average Difference: -0.086 +/- 0.361 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: 0.841 ppm Count: 22 Average Difference: -0.431 +/- 0.740 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.572 0.011 RESID 2 (C): H 7.947 7.947 7.599 0.348 RESID 3 (G): H 7.215 7.215 7.700 -0.485 RESID 4 (G): H 7.860 7.860 8.091 -0.231 RESID 5 (S): HA 4.743 4.743 4.828 -0.085 RESID 5 (S): H 7.954 7.954 8.538 -0.584 RESID 6 (C): HA 4.354 4.354 4.532 -0.178 RESID 6 (C): H 8.675 8.675 9.018 -0.343 RESID 7 (F): HA 4.432 4.432 4.419 0.013 RESID 7 (F): H 8.274 8.274 8.174 0.100 RESID 8 (G): H 8.181 8.181 7.861 0.320 RESID 9 (G): H 7.766 7.766 7.376 0.390 RESID 10 (C): HA 4.954 4.954 4.477 0.477 RESID 10 (C): H 8.933 8.933 8.494 0.439 RESID 14 (C): HA 5.208 5.208 5.159 0.049 RESID 14 (C): H 8.409 8.409 7.931 0.478 RESID 15 (S): HA 4.858 4.858 4.882 -0.024 RESID 15 (S): H 9.120 9.120 8.638 0.482 RESID 16 (C): HA 5.038 5.038 5.438 -0.400 RESID 16 (C): H 9.014 9.014 8.605 0.409 RESID 17 (Y): HA 4.639 4.639 4.603 0.036 RESID 17 (Y): H 9.557 9.557 9.047 0.510 RESID 18 (A): HA 3.820 3.820 3.760 0.060 RESID 18 (A): H 8.781 8.781 8.731 0.050 RESID 19 (R): HA 3.851 3.851 3.981 -0.130 RESID 19 (R): H 8.533 8.533 8.666 -0.133 RESID 20 (T): HA 4.769 4.769 4.656 0.113 RESID 20 (T): H 8.239 8.239 7.657 0.582 RESID 21 (C): HA 5.185 5.185 5.822 -0.637 RESID 21 (C): H 8.569 8.569 8.740 -0.171 RESID 22 (F): HA 5.079 5.079 4.678 0.401 RESID 22 (F): H 9.600 9.600 8.390 1.210 RESID 23 (R): HA 4.396 4.396 4.647 -0.251 RESID 23 (R): H 8.563 8.563 7.764 0.799 RESID 24 (D): HA 4.371 4.371 4.700 -0.329 RESID 24 (D): H 9.081 9.081 7.861 1.220 RESID 25 (G): H 8.638 8.638 8.741 -0.103 RESID 26 (L): HA 5.020 5.020 4.696 0.324 RESID 26 (L): H 8.042 8.042 7.212 0.830 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.485 RESID 4 (G): ----- ----- ----- ----- ----- -0.231 RESID 5 (S): ----- -0.085 ----- ----- ----- -0.584 RESID 6 (C): ----- -0.178 ----- ----- ----- -0.343 RESID 7 (F): ----- 0.013 ----- ----- ----- 0.100 RESID 8 (G): ----- ----- ----- ----- ----- 0.320 RESID 9 (G): ----- ----- ----- ----- ----- 0.390 RESID 10 (C): ----- 0.477 ----- ----- ----- 0.439 RESID 14 (C): ----- 0.049 ----- ----- ----- 0.478 RESID 15 (S): ----- -0.024 ----- ----- ----- 0.482 RESID 16 (C): ----- -0.400 ----- ----- ----- 0.409 RESID 17 (Y): ----- 0.036 ----- ----- ----- 0.510 RESID 18 (A): ----- 0.060 ----- ----- ----- 0.050 RESID 19 (R): ----- -0.130 ----- ----- ----- -0.133 RESID 20 (T): ----- 0.113 ----- ----- ----- 0.582 RESID 21 (C): ----- -0.637 ----- ----- ----- -0.171 RESID 22 (F): ----- 0.401 ----- ----- ----- 1.210 RESID 23 (R): ----- -0.251 ----- ----- ----- 0.799 RESID 24 (D): ----- -0.329 ----- ----- ----- 1.220 RESID 25 (G): ----- ----- ----- ----- ----- -0.103 RESID 26 (L): ----- 0.324 ----- ----- ----- 0.830 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 27 Average Difference: 0.010 +/- 0.380 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: 0.560 ppm Count: 22 Average Difference: -0.278 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.420 0.163 RESID 2 (C): H 7.947 7.947 8.187 -0.240 RESID 3 (G): H 7.215 7.215 7.345 -0.130 RESID 4 (G): H 7.860 7.860 8.258 -0.398 RESID 5 (S): HA 4.743 4.743 4.856 -0.113 RESID 5 (S): H 7.954 7.954 8.359 -0.405 RESID 6 (C): HA 4.354 4.354 4.410 -0.056 RESID 6 (C): H 8.675 8.675 9.040 -0.365 RESID 7 (F): HA 4.432 4.432 4.498 -0.066 RESID 7 (F): H 8.274 8.274 8.079 0.195 RESID 8 (G): H 8.181 8.181 7.401 0.780 RESID 9 (G): H 7.766 7.766 7.380 0.386 RESID 10 (C): HA 4.954 4.954 4.429 0.525 RESID 10 (C): H 8.933 8.933 8.500 0.433 RESID 14 (C): HA 5.208 5.208 4.745 0.463 RESID 14 (C): H 8.409 8.409 7.999 0.410 RESID 15 (S): HA 4.858 4.858 4.818 0.040 RESID 15 (S): H 9.120 9.120 8.700 0.420 RESID 16 (C): HA 5.038 5.038 4.977 0.061 RESID 16 (C): H 9.014 9.014 8.620 0.394 RESID 17 (Y): HA 4.639 4.639 4.626 0.013 RESID 17 (Y): H 9.557 9.557 9.231 0.326 RESID 18 (A): HA 3.820 3.820 3.822 -0.002 RESID 18 (A): H 8.781 8.781 8.677 0.104 RESID 19 (R): HA 3.851 3.851 3.938 -0.087 RESID 19 (R): H 8.533 8.533 8.612 -0.079 RESID 20 (T): HA 4.769 4.769 4.577 0.192 RESID 20 (T): H 8.239 8.239 7.535 0.704 RESID 21 (C): HA 5.185 5.185 5.774 -0.589 RESID 21 (C): H 8.569 8.569 8.982 -0.413 RESID 22 (F): HA 5.079 5.079 4.714 0.365 RESID 22 (F): H 9.600 9.600 8.230 1.370 RESID 23 (R): HA 4.396 4.396 4.635 -0.239 RESID 23 (R): H 8.563 8.563 8.061 0.502 RESID 24 (D): HA 4.371 4.371 4.619 -0.248 RESID 24 (D): H 9.081 9.081 8.081 1.000 RESID 25 (G): H 8.638 8.638 8.678 -0.040 RESID 26 (L): HA 5.020 5.020 4.733 0.287 RESID 26 (L): H 8.042 8.042 7.251 0.791 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.130 RESID 4 (G): ----- ----- ----- ----- ----- -0.398 RESID 5 (S): ----- -0.113 ----- ----- ----- -0.405 RESID 6 (C): ----- -0.056 ----- ----- ----- -0.365 RESID 7 (F): ----- -0.066 ----- ----- ----- 0.195 RESID 8 (G): ----- ----- ----- ----- ----- 0.780 RESID 9 (G): ----- ----- ----- ----- ----- 0.386 RESID 10 (C): ----- 0.525 ----- ----- ----- 0.433 RESID 14 (C): ----- 0.463 ----- ----- ----- 0.410 RESID 15 (S): ----- 0.040 ----- ----- ----- 0.420 RESID 16 (C): ----- 0.061 ----- ----- ----- 0.394 RESID 17 (Y): ----- 0.013 ----- ----- ----- 0.326 RESID 18 (A): ----- -0.002 ----- ----- ----- 0.104 RESID 19 (R): ----- -0.087 ----- ----- ----- -0.079 RESID 20 (T): ----- 0.192 ----- ----- ----- 0.704 RESID 21 (C): ----- -0.589 ----- ----- ----- -0.413 RESID 22 (F): ----- 0.365 ----- ----- ----- 1.370 RESID 23 (R): ----- -0.239 ----- ----- ----- 0.502 RESID 24 (D): ----- -0.248 ----- ----- ----- 1.000 RESID 25 (G): ----- ----- ----- ----- ----- -0.040 RESID 26 (L): ----- 0.287 ----- ----- ----- 0.791 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 27 Average Difference: -0.020 +/- 0.376 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: 0.546 ppm Count: 22 Average Difference: -0.261 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.388 0.195 RESID 2 (C): H 7.947 7.947 8.134 -0.187 RESID 3 (G): H 7.215 7.215 7.470 -0.255 RESID 4 (G): H 7.860 7.860 8.216 -0.356 RESID 5 (S): HA 4.743 4.743 4.855 -0.112 RESID 5 (S): H 7.954 7.954 8.373 -0.419 RESID 6 (C): HA 4.354 4.354 4.490 -0.136 RESID 6 (C): H 8.675 8.675 9.004 -0.329 RESID 7 (F): HA 4.432 4.432 4.522 -0.090 RESID 7 (F): H 8.274 8.274 8.377 -0.103 RESID 8 (G): H 8.181 8.181 7.476 0.705 RESID 9 (G): H 7.766 7.766 7.284 0.482 RESID 10 (C): HA 4.954 4.954 4.390 0.564 RESID 10 (C): H 8.933 8.933 8.508 0.425 RESID 14 (C): HA 5.208 5.208 5.175 0.033 RESID 14 (C): H 8.409 8.409 7.957 0.452 RESID 15 (S): HA 4.858 4.858 4.821 0.037 RESID 15 (S): H 9.120 9.120 8.464 0.656 RESID 16 (C): HA 5.038 5.038 5.512 -0.474 RESID 16 (C): H 9.014 9.014 8.572 0.442 RESID 17 (Y): HA 4.639 4.639 4.629 0.010 RESID 17 (Y): H 9.557 9.557 9.066 0.491 RESID 18 (A): HA 3.820 3.820 3.753 0.067 RESID 18 (A): H 8.781 8.781 8.734 0.047 RESID 19 (R): HA 3.851 3.851 3.964 -0.113 RESID 19 (R): H 8.533 8.533 8.740 -0.207 RESID 20 (T): HA 4.769 4.769 4.602 0.167 RESID 20 (T): H 8.239 8.239 7.616 0.623 RESID 21 (C): HA 5.185 5.185 5.780 -0.595 RESID 21 (C): H 8.569 8.569 8.763 -0.194 RESID 22 (F): HA 5.079 5.079 4.723 0.356 RESID 22 (F): H 9.600 9.600 9.324 0.276 RESID 23 (R): HA 4.396 4.396 4.670 -0.274 RESID 23 (R): H 8.563 8.563 8.007 0.556 RESID 24 (D): HA 4.371 4.371 4.618 -0.247 RESID 24 (D): H 9.081 9.081 8.182 0.899 RESID 25 (G): H 8.638 8.638 8.650 -0.012 RESID 26 (L): HA 5.020 5.020 4.740 0.280 RESID 26 (L): H 8.042 8.042 7.282 0.760 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.255 RESID 4 (G): ----- ----- ----- ----- ----- -0.356 RESID 5 (S): ----- -0.112 ----- ----- ----- -0.419 RESID 6 (C): ----- -0.136 ----- ----- ----- -0.329 RESID 7 (F): ----- -0.090 ----- ----- ----- -0.103 RESID 8 (G): ----- ----- ----- ----- ----- 0.705 RESID 9 (G): ----- ----- ----- ----- ----- 0.482 RESID 10 (C): ----- 0.564 ----- ----- ----- 0.425 RESID 14 (C): ----- 0.033 ----- ----- ----- 0.452 RESID 15 (S): ----- 0.037 ----- ----- ----- 0.656 RESID 16 (C): ----- -0.474 ----- ----- ----- 0.442 RESID 17 (Y): ----- 0.010 ----- ----- ----- 0.491 RESID 18 (A): ----- 0.067 ----- ----- ----- 0.047 RESID 19 (R): ----- -0.113 ----- ----- ----- -0.207 RESID 20 (T): ----- 0.167 ----- ----- ----- 0.623 RESID 21 (C): ----- -0.595 ----- ----- ----- -0.194 RESID 22 (F): ----- 0.356 ----- ----- ----- 0.276 RESID 23 (R): ----- -0.274 ----- ----- ----- 0.556 RESID 24 (D): ----- -0.247 ----- ----- ----- 0.899 RESID 25 (G): ----- ----- ----- ----- ----- -0.012 RESID 26 (L): ----- 0.280 ----- ----- ----- 0.760 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 27 Average Difference: 0.011 +/- 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: 0.464 ppm Count: 22 Average Difference: -0.216 +/- 0.421 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.211 0.372 RESID 2 (C): H 7.947 7.947 7.956 -0.009 RESID 3 (G): H 7.215 7.215 6.518 0.697 RESID 4 (G): H 7.860 7.860 8.305 -0.445 RESID 5 (S): HA 4.743 4.743 4.838 -0.095 RESID 5 (S): H 7.954 7.954 8.199 -0.245 RESID 6 (C): HA 4.354 4.354 4.395 -0.041 RESID 6 (C): H 8.675 8.675 9.118 -0.443 RESID 7 (F): HA 4.432 4.432 4.536 -0.104 RESID 7 (F): H 8.274 8.274 8.380 -0.106 RESID 8 (G): H 8.181 8.181 7.447 0.734 RESID 9 (G): H 7.766 7.766 7.396 0.370 RESID 10 (C): HA 4.954 4.954 4.464 0.490 RESID 10 (C): H 8.933 8.933 8.432 0.501 RESID 14 (C): HA 5.208 5.208 4.734 0.474 RESID 14 (C): H 8.409 8.409 8.018 0.391 RESID 15 (S): HA 4.858 4.858 4.716 0.142 RESID 15 (S): H 9.120 9.120 8.612 0.508 RESID 16 (C): HA 5.038 5.038 5.095 -0.057 RESID 16 (C): H 9.014 9.014 8.508 0.506 RESID 17 (Y): HA 4.639 4.639 4.667 -0.028 RESID 17 (Y): H 9.557 9.557 9.137 0.420 RESID 18 (A): HA 3.820 3.820 3.669 0.151 RESID 18 (A): H 8.781 8.781 8.524 0.257 RESID 19 (R): HA 3.851 3.851 3.938 -0.087 RESID 19 (R): H 8.533 8.533 8.534 -0.001 RESID 20 (T): HA 4.769 4.769 4.574 0.195 RESID 20 (T): H 8.239 8.239 7.267 0.972 RESID 21 (C): HA 5.185 5.185 5.581 -0.396 RESID 21 (C): H 8.569 8.569 8.863 -0.294 RESID 22 (F): HA 5.079 5.079 4.724 0.355 RESID 22 (F): H 9.600 9.600 8.301 1.299 RESID 23 (R): HA 4.396 4.396 4.635 -0.239 RESID 23 (R): H 8.563 8.563 8.247 0.316 RESID 24 (D): HA 4.371 4.371 4.719 -0.348 RESID 24 (D): H 9.081 9.081 7.805 1.276 RESID 25 (G): H 8.638 8.638 8.675 -0.037 RESID 26 (L): HA 5.020 5.020 4.638 0.382 RESID 26 (L): H 8.042 8.042 7.353 0.689 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.697 RESID 4 (G): ----- ----- ----- ----- ----- -0.445 RESID 5 (S): ----- -0.095 ----- ----- ----- -0.245 RESID 6 (C): ----- -0.041 ----- ----- ----- -0.443 RESID 7 (F): ----- -0.104 ----- ----- ----- -0.106 RESID 8 (G): ----- ----- ----- ----- ----- 0.734 RESID 9 (G): ----- ----- ----- ----- ----- 0.370 RESID 10 (C): ----- 0.490 ----- ----- ----- 0.501 RESID 14 (C): ----- 0.474 ----- ----- ----- 0.391 RESID 15 (S): ----- 0.142 ----- ----- ----- 0.508 RESID 16 (C): ----- -0.057 ----- ----- ----- 0.506 RESID 17 (Y): ----- -0.028 ----- ----- ----- 0.420 RESID 18 (A): ----- 0.151 ----- ----- ----- 0.257 RESID 19 (R): ----- -0.087 ----- ----- ----- -0.001 RESID 20 (T): ----- 0.195 ----- ----- ----- 0.972 RESID 21 (C): ----- -0.396 ----- ----- ----- -0.294 RESID 22 (F): ----- 0.355 ----- ----- ----- 1.299 RESID 23 (R): ----- -0.239 ----- ----- ----- 0.316 RESID 24 (D): ----- -0.348 ----- ----- ----- 1.276 RESID 25 (G): ----- ----- ----- ----- ----- -0.037 RESID 26 (L): ----- 0.382 ----- ----- ----- 0.689 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 27 Average Difference: -0.059 +/- 0.357 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: 22 Average Difference: -0.334 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.283 0.300 RESID 2 (C): H 7.947 7.947 7.592 0.355 RESID 3 (G): H 7.215 7.215 7.036 0.179 RESID 4 (G): H 7.860 7.860 8.378 -0.518 RESID 5 (S): HA 4.743 4.743 4.824 -0.081 RESID 5 (S): H 7.954 7.954 7.957 -0.003 RESID 6 (C): HA 4.354 4.354 4.224 0.130 RESID 6 (C): H 8.675 8.675 9.249 -0.574 RESID 7 (F): HA 4.432 4.432 4.379 0.053 RESID 7 (F): H 8.274 8.274 7.867 0.407 RESID 8 (G): H 8.181 8.181 8.395 -0.214 RESID 9 (G): H 7.766 7.766 7.554 0.212 RESID 10 (C): HA 4.954 4.954 4.461 0.493 RESID 10 (C): H 8.933 8.933 8.657 0.276 RESID 14 (C): HA 5.208 5.208 4.767 0.441 RESID 14 (C): H 8.409 8.409 8.057 0.352 RESID 15 (S): HA 4.858 4.858 4.773 0.085 RESID 15 (S): H 9.120 9.120 8.902 0.218 RESID 16 (C): HA 5.038 5.038 5.313 -0.275 RESID 16 (C): H 9.014 9.014 8.569 0.445 RESID 17 (Y): HA 4.639 4.639 4.630 0.009 RESID 17 (Y): H 9.557 9.557 9.020 0.537 RESID 18 (A): HA 3.820 3.820 3.766 0.054 RESID 18 (A): H 8.781 8.781 8.345 0.436 RESID 19 (R): HA 3.851 3.851 3.939 -0.088 RESID 19 (R): H 8.533 8.533 8.553 -0.020 RESID 20 (T): HA 4.769 4.769 4.493 0.276 RESID 20 (T): H 8.239 8.239 7.096 1.143 RESID 21 (C): HA 5.185 5.185 5.702 -0.517 RESID 21 (C): H 8.569 8.569 8.834 -0.265 RESID 22 (F): HA 5.079 5.079 4.701 0.378 RESID 22 (F): H 9.600 9.600 8.315 1.285 RESID 23 (R): HA 4.396 4.396 4.636 -0.240 RESID 23 (R): H 8.563 8.563 8.029 0.534 RESID 24 (D): HA 4.371 4.371 4.641 -0.270 RESID 24 (D): H 9.081 9.081 8.221 0.860 RESID 25 (G): H 8.638 8.638 8.666 -0.028 RESID 26 (L): HA 5.020 5.020 4.758 0.262 RESID 26 (L): H 8.042 8.042 7.225 0.817 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.179 RESID 4 (G): ----- ----- ----- ----- ----- -0.518 RESID 5 (S): ----- -0.081 ----- ----- ----- -0.003 RESID 6 (C): ----- 0.130 ----- ----- ----- -0.574 RESID 7 (F): ----- 0.053 ----- ----- ----- 0.407 RESID 8 (G): ----- ----- ----- ----- ----- -0.214 RESID 9 (G): ----- ----- ----- ----- ----- 0.212 RESID 10 (C): ----- 0.493 ----- ----- ----- 0.276 RESID 14 (C): ----- 0.441 ----- ----- ----- 0.352 RESID 15 (S): ----- 0.085 ----- ----- ----- 0.218 RESID 16 (C): ----- -0.275 ----- ----- ----- 0.445 RESID 17 (Y): ----- 0.009 ----- ----- ----- 0.537 RESID 18 (A): ----- 0.054 ----- ----- ----- 0.436 RESID 19 (R): ----- -0.088 ----- ----- ----- -0.020 RESID 20 (T): ----- 0.276 ----- ----- ----- 1.143 RESID 21 (C): ----- -0.517 ----- ----- ----- -0.265 RESID 22 (F): ----- 0.378 ----- ----- ----- 1.285 RESID 23 (R): ----- -0.240 ----- ----- ----- 0.534 RESID 24 (D): ----- -0.270 ----- ----- ----- 0.860 RESID 25 (G): ----- ----- ----- ----- ----- -0.028 RESID 26 (L): ----- 0.262 ----- ----- ----- 0.817 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 27 Average Difference: -0.084 +/- 0.350 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: 0.550 ppm Count: 22 Average Difference: -0.292 +/- 0.477 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.497 0.086 RESID 2 (C): H 7.947 7.947 7.493 0.454 RESID 3 (G): H 7.215 7.215 7.518 -0.303 RESID 4 (G): H 7.860 7.860 8.208 -0.348 RESID 5 (S): HA 4.743 4.743 4.839 -0.096 RESID 5 (S): H 7.954 7.954 8.311 -0.357 RESID 6 (C): HA 4.354 4.354 4.478 -0.124 RESID 6 (C): H 8.675 8.675 8.989 -0.314 RESID 7 (F): HA 4.432 4.432 4.502 -0.070 RESID 7 (F): H 8.274 8.274 8.427 -0.153 RESID 8 (G): H 8.181 8.181 7.478 0.703 RESID 9 (G): H 7.766 7.766 7.324 0.442 RESID 10 (C): HA 4.954 4.954 4.424 0.530 RESID 10 (C): H 8.933 8.933 8.476 0.457 RESID 14 (C): HA 5.208 5.208 4.812 0.396 RESID 14 (C): H 8.409 8.409 8.045 0.364 RESID 15 (S): HA 4.858 4.858 4.740 0.118 RESID 15 (S): H 9.120 9.120 8.859 0.261 RESID 16 (C): HA 5.038 5.038 4.973 0.065 RESID 16 (C): H 9.014 9.014 8.515 0.499 RESID 17 (Y): HA 4.639 4.639 4.674 -0.035 RESID 17 (Y): H 9.557 9.557 9.342 0.215 RESID 18 (A): HA 3.820 3.820 3.769 0.051 RESID 18 (A): H 8.781 8.781 8.605 0.176 RESID 19 (R): HA 3.851 3.851 3.883 -0.032 RESID 19 (R): H 8.533 8.533 8.602 -0.069 RESID 20 (T): HA 4.769 4.769 4.538 0.231 RESID 20 (T): H 8.239 8.239 7.355 0.884 RESID 21 (C): HA 5.185 5.185 5.653 -0.468 RESID 21 (C): H 8.569 8.569 8.884 -0.315 RESID 22 (F): HA 5.079 5.079 4.710 0.369 RESID 22 (F): H 9.600 9.600 8.121 1.479 RESID 23 (R): HA 4.396 4.396 4.656 -0.260 RESID 23 (R): H 8.563 8.563 7.915 0.648 RESID 24 (D): HA 4.371 4.371 4.689 -0.318 RESID 24 (D): H 9.081 9.081 8.157 0.924 RESID 25 (G): H 8.638 8.638 8.737 -0.099 RESID 26 (L): HA 5.020 5.020 4.691 0.329 RESID 26 (L): H 8.042 8.042 7.272 0.770 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.303 RESID 4 (G): ----- ----- ----- ----- ----- -0.348 RESID 5 (S): ----- -0.096 ----- ----- ----- -0.357 RESID 6 (C): ----- -0.124 ----- ----- ----- -0.314 RESID 7 (F): ----- -0.070 ----- ----- ----- -0.153 RESID 8 (G): ----- ----- ----- ----- ----- 0.703 RESID 9 (G): ----- ----- ----- ----- ----- 0.442 RESID 10 (C): ----- 0.530 ----- ----- ----- 0.457 RESID 14 (C): ----- 0.396 ----- ----- ----- 0.364 RESID 15 (S): ----- 0.118 ----- ----- ----- 0.261 RESID 16 (C): ----- 0.065 ----- ----- ----- 0.499 RESID 17 (Y): ----- -0.035 ----- ----- ----- 0.215 RESID 18 (A): ----- 0.051 ----- ----- ----- 0.176 RESID 19 (R): ----- -0.032 ----- ----- ----- -0.069 RESID 20 (T): ----- 0.231 ----- ----- ----- 0.884 RESID 21 (C): ----- -0.468 ----- ----- ----- -0.315 RESID 22 (F): ----- 0.369 ----- ----- ----- 1.479 RESID 23 (R): ----- -0.260 ----- ----- ----- 0.648 RESID 24 (D): ----- -0.318 ----- ----- ----- 0.924 RESID 25 (G): ----- ----- ----- ----- ----- -0.099 RESID 26 (L): ----- 0.329 ----- ----- ----- 0.770 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 27 Average Difference: -0.043 +/- 0.352 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: 0.566 ppm Count: 22 Average Difference: -0.287 +/- 0.499 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.428 0.155 RESID 2 (C): H 7.947 7.947 8.633 -0.686 RESID 3 (G): H 7.215 7.215 7.389 -0.174 RESID 4 (G): H 7.860 7.860 8.262 -0.402 RESID 5 (S): HA 4.743 4.743 4.829 -0.086 RESID 5 (S): H 7.954 7.954 8.431 -0.477 RESID 6 (C): HA 4.354 4.354 4.511 -0.157 RESID 6 (C): H 8.675 8.675 8.985 -0.310 RESID 7 (F): HA 4.432 4.432 4.546 -0.114 RESID 7 (F): H 8.274 8.274 8.329 -0.055 RESID 8 (G): H 8.181 8.181 7.420 0.761 RESID 9 (G): H 7.766 7.766 7.400 0.366 RESID 10 (C): HA 4.954 4.954 4.410 0.544 RESID 10 (C): H 8.933 8.933 8.513 0.420 RESID 14 (C): HA 5.208 5.208 4.957 0.251 RESID 14 (C): H 8.409 8.409 8.013 0.396 RESID 15 (S): HA 4.858 4.858 4.682 0.176 RESID 15 (S): H 9.120 9.120 8.335 0.785 RESID 16 (C): HA 5.038 5.038 4.960 0.078 RESID 16 (C): H 9.014 9.014 8.452 0.562 RESID 17 (Y): HA 4.639 4.639 4.683 -0.044 RESID 17 (Y): H 9.557 9.557 9.177 0.380 RESID 18 (A): HA 3.820 3.820 3.702 0.118 RESID 18 (A): H 8.781 8.781 8.602 0.179 RESID 19 (R): HA 3.851 3.851 3.942 -0.091 RESID 19 (R): H 8.533 8.533 8.595 -0.062 RESID 20 (T): HA 4.769 4.769 4.508 0.261 RESID 20 (T): H 8.239 8.239 7.376 0.863 RESID 21 (C): HA 5.185 5.185 5.745 -0.560 RESID 21 (C): H 8.569 8.569 8.994 -0.425 RESID 22 (F): HA 5.079 5.079 4.767 0.312 RESID 22 (F): H 9.600 9.600 8.245 1.355 RESID 23 (R): HA 4.396 4.396 4.840 -0.444 RESID 23 (R): H 8.563 8.563 7.693 0.870 RESID 24 (D): HA 4.371 4.371 4.400 -0.029 RESID 24 (D): H 9.081 9.081 8.866 0.215 RESID 25 (G): H 8.638 8.638 8.629 0.009 RESID 26 (L): HA 5.020 5.020 4.724 0.296 RESID 26 (L): H 8.042 8.042 7.624 0.418 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.174 RESID 4 (G): ----- ----- ----- ----- ----- -0.402 RESID 5 (S): ----- -0.086 ----- ----- ----- -0.477 RESID 6 (C): ----- -0.157 ----- ----- ----- -0.310 RESID 7 (F): ----- -0.114 ----- ----- ----- -0.055 RESID 8 (G): ----- ----- ----- ----- ----- 0.761 RESID 9 (G): ----- ----- ----- ----- ----- 0.366 RESID 10 (C): ----- 0.544 ----- ----- ----- 0.420 RESID 14 (C): ----- 0.251 ----- ----- ----- 0.396 RESID 15 (S): ----- 0.176 ----- ----- ----- 0.785 RESID 16 (C): ----- 0.078 ----- ----- ----- 0.562 RESID 17 (Y): ----- -0.044 ----- ----- ----- 0.380 RESID 18 (A): ----- 0.118 ----- ----- ----- 0.179 RESID 19 (R): ----- -0.091 ----- ----- ----- -0.062 RESID 20 (T): ----- 0.261 ----- ----- ----- 0.863 RESID 21 (C): ----- -0.560 ----- ----- ----- -0.425 RESID 22 (F): ----- 0.312 ----- ----- ----- 1.355 RESID 23 (R): ----- -0.444 ----- ----- ----- 0.870 RESID 24 (D): ----- -0.029 ----- ----- ----- 0.215 RESID 25 (G): ----- ----- ----- ----- ----- 0.009 RESID 26 (L): ----- 0.296 ----- ----- ----- 0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 27 Average Difference: -0.042 +/- 0.354 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: 22 Average Difference: -0.227 +/- 0.524 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.278 0.305 RESID 2 (C): H 7.947 7.947 7.563 0.384 RESID 3 (G): H 7.215 7.215 6.924 0.291 RESID 4 (G): H 7.860 7.860 8.394 -0.534 RESID 5 (S): HA 4.743 4.743 4.793 -0.050 RESID 5 (S): H 7.954 7.954 8.030 -0.076 RESID 6 (C): HA 4.354 4.354 4.230 0.124 RESID 6 (C): H 8.675 8.675 9.261 -0.586 RESID 7 (F): HA 4.432 4.432 4.380 0.052 RESID 7 (F): H 8.274 8.274 7.865 0.409 RESID 8 (G): H 8.181 8.181 8.408 -0.227 RESID 9 (G): H 7.766 7.766 7.555 0.211 RESID 10 (C): HA 4.954 4.954 4.454 0.500 RESID 10 (C): H 8.933 8.933 8.656 0.277 RESID 14 (C): HA 5.208 5.208 4.769 0.439 RESID 14 (C): H 8.409 8.409 8.099 0.310 RESID 15 (S): HA 4.858 4.858 4.728 0.130 RESID 15 (S): H 9.120 9.120 8.799 0.321 RESID 16 (C): HA 5.038 5.038 5.284 -0.246 RESID 16 (C): H 9.014 9.014 8.451 0.563 RESID 17 (Y): HA 4.639 4.639 4.602 0.037 RESID 17 (Y): H 9.557 9.557 8.966 0.591 RESID 18 (A): HA 3.820 3.820 3.737 0.083 RESID 18 (A): H 8.781 8.781 8.330 0.451 RESID 19 (R): HA 3.851 3.851 3.939 -0.088 RESID 19 (R): H 8.533 8.533 8.509 0.024 RESID 20 (T): HA 4.769 4.769 4.536 0.233 RESID 20 (T): H 8.239 8.239 7.081 1.158 RESID 21 (C): HA 5.185 5.185 5.695 -0.510 RESID 21 (C): H 8.569 8.569 8.830 -0.261 RESID 22 (F): HA 5.079 5.079 4.702 0.377 RESID 22 (F): H 9.600 9.600 8.206 1.394 RESID 23 (R): HA 4.396 4.396 4.685 -0.289 RESID 23 (R): H 8.563 8.563 7.873 0.690 RESID 24 (D): HA 4.371 4.371 4.653 -0.282 RESID 24 (D): H 9.081 9.081 8.173 0.908 RESID 25 (G): H 8.638 8.638 8.732 -0.094 RESID 26 (L): HA 5.020 5.020 4.673 0.347 RESID 26 (L): H 8.042 8.042 7.269 0.773 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.291 RESID 4 (G): ----- ----- ----- ----- ----- -0.534 RESID 5 (S): ----- -0.050 ----- ----- ----- -0.076 RESID 6 (C): ----- 0.124 ----- ----- ----- -0.586 RESID 7 (F): ----- 0.052 ----- ----- ----- 0.409 RESID 8 (G): ----- ----- ----- ----- ----- -0.227 RESID 9 (G): ----- ----- ----- ----- ----- 0.211 RESID 10 (C): ----- 0.500 ----- ----- ----- 0.277 RESID 14 (C): ----- 0.439 ----- ----- ----- 0.310 RESID 15 (S): ----- 0.130 ----- ----- ----- 0.321 RESID 16 (C): ----- -0.246 ----- ----- ----- 0.563 RESID 17 (Y): ----- 0.037 ----- ----- ----- 0.591 RESID 18 (A): ----- 0.083 ----- ----- ----- 0.451 RESID 19 (R): ----- -0.088 ----- ----- ----- 0.024 RESID 20 (T): ----- 0.233 ----- ----- ----- 1.158 RESID 21 (C): ----- -0.510 ----- ----- ----- -0.261 RESID 22 (F): ----- 0.377 ----- ----- ----- 1.394 RESID 23 (R): ----- -0.289 ----- ----- ----- 0.690 RESID 24 (D): ----- -0.282 ----- ----- ----- 0.908 RESID 25 (G): ----- ----- ----- ----- ----- -0.094 RESID 26 (L): ----- 0.347 ----- ----- ----- 0.773 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 27 Average Difference: -0.091 +/- 0.351 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: 0.585 ppm Count: 22 Average Difference: -0.317 +/- 0.503 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.650 -0.067 RESID 2 (C): H 7.947 7.947 8.471 -0.524 RESID 3 (G): H 7.215 7.215 8.081 -0.866 RESID 4 (G): H 7.860 7.860 8.173 -0.313 RESID 5 (S): HA 4.743 4.743 4.827 -0.084 RESID 5 (S): H 7.954 7.954 8.564 -0.610 RESID 6 (C): HA 4.354 4.354 4.526 -0.172 RESID 6 (C): H 8.675 8.675 9.035 -0.360 RESID 7 (F): HA 4.432 4.432 4.457 -0.025 RESID 7 (F): H 8.274 8.274 8.486 -0.212 RESID 8 (G): H 8.181 8.181 7.524 0.657 RESID 9 (G): H 7.766 7.766 7.402 0.364 RESID 10 (C): HA 4.954 4.954 4.401 0.553 RESID 10 (C): H 8.933 8.933 8.520 0.413 RESID 14 (C): HA 5.208 5.208 5.286 -0.078 RESID 14 (C): H 8.409 8.409 7.948 0.461 RESID 15 (S): HA 4.858 4.858 4.839 0.019 RESID 15 (S): H 9.120 9.120 8.704 0.416 RESID 16 (C): HA 5.038 5.038 5.389 -0.351 RESID 16 (C): H 9.014 9.014 8.653 0.361 RESID 17 (Y): HA 4.639 4.639 4.646 -0.007 RESID 17 (Y): H 9.557 9.557 9.036 0.521 RESID 18 (A): HA 3.820 3.820 3.821 -0.001 RESID 18 (A): H 8.781 8.781 8.876 -0.095 RESID 19 (R): HA 3.851 3.851 4.028 -0.177 RESID 19 (R): H 8.533 8.533 8.735 -0.202 RESID 20 (T): HA 4.769 4.769 4.572 0.197 RESID 20 (T): H 8.239 8.239 7.690 0.549 RESID 21 (C): HA 5.185 5.185 5.759 -0.574 RESID 21 (C): H 8.569 8.569 8.656 -0.087 RESID 22 (F): HA 5.079 5.079 4.816 0.263 RESID 22 (F): H 9.600 9.600 8.507 1.093 RESID 23 (R): HA 4.396 4.396 4.974 -0.578 RESID 23 (R): H 8.563 8.563 8.398 0.165 RESID 24 (D): HA 4.371 4.371 4.702 -0.331 RESID 24 (D): H 9.081 9.081 8.591 0.490 RESID 25 (G): H 8.638 8.638 8.625 0.013 RESID 26 (L): HA 5.020 5.020 4.724 0.296 RESID 26 (L): H 8.042 8.042 7.555 0.487 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.866 RESID 4 (G): ----- ----- ----- ----- ----- -0.313 RESID 5 (S): ----- -0.084 ----- ----- ----- -0.610 RESID 6 (C): ----- -0.172 ----- ----- ----- -0.360 RESID 7 (F): ----- -0.025 ----- ----- ----- -0.212 RESID 8 (G): ----- ----- ----- ----- ----- 0.657 RESID 9 (G): ----- ----- ----- ----- ----- 0.364 RESID 10 (C): ----- 0.553 ----- ----- ----- 0.413 RESID 14 (C): ----- -0.078 ----- ----- ----- 0.461 RESID 15 (S): ----- 0.019 ----- ----- ----- 0.416 RESID 16 (C): ----- -0.351 ----- ----- ----- 0.361 RESID 17 (Y): ----- -0.007 ----- ----- ----- 0.521 RESID 18 (A): ----- -0.001 ----- ----- ----- -0.095 RESID 19 (R): ----- -0.177 ----- ----- ----- -0.202 RESID 20 (T): ----- 0.197 ----- ----- ----- 0.549 RESID 21 (C): ----- -0.574 ----- ----- ----- -0.087 RESID 22 (F): ----- 0.263 ----- ----- ----- 1.093 RESID 23 (R): ----- -0.578 ----- ----- ----- 0.165 RESID 24 (D): ----- -0.331 ----- ----- ----- 0.490 RESID 25 (G): ----- ----- ----- ----- ----- 0.013 RESID 26 (L): ----- 0.296 ----- ----- ----- 0.487 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: 27 Average Difference: 0.041 +/- 0.413 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: 0.489 ppm Count: 22 Average Difference: -0.124 +/- 0.484 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.562 0.021 RESID 2 (C): H 7.947 7.947 8.487 -0.540 RESID 3 (G): H 7.215 7.215 7.606 -0.391 RESID 4 (G): H 7.860 7.860 8.238 -0.378 RESID 5 (S): HA 4.743 4.743 4.834 -0.091 RESID 5 (S): H 7.954 7.954 8.402 -0.448 RESID 6 (C): HA 4.354 4.354 4.527 -0.173 RESID 6 (C): H 8.675 8.675 8.919 -0.244 RESID 7 (F): HA 4.432 4.432 4.490 -0.058 RESID 7 (F): H 8.274 8.274 8.337 -0.063 RESID 8 (G): H 8.181 8.181 7.782 0.399 RESID 9 (G): H 7.766 7.766 7.348 0.418 RESID 10 (C): HA 4.954 4.954 4.461 0.493 RESID 10 (C): H 8.933 8.933 8.506 0.427 RESID 14 (C): HA 5.208 5.208 5.157 0.051 RESID 14 (C): H 8.409 8.409 7.998 0.411 RESID 15 (S): HA 4.858 4.858 4.872 -0.014 RESID 15 (S): H 9.120 9.120 8.650 0.470 RESID 16 (C): HA 5.038 5.038 5.373 -0.335 RESID 16 (C): H 9.014 9.014 8.579 0.435 RESID 17 (Y): HA 4.639 4.639 4.629 0.010 RESID 17 (Y): H 9.557 9.557 9.026 0.531 RESID 18 (A): HA 3.820 3.820 3.736 0.084 RESID 18 (A): H 8.781 8.781 8.749 0.032 RESID 19 (R): HA 3.851 3.851 3.935 -0.084 RESID 19 (R): H 8.533 8.533 8.643 -0.110 RESID 20 (T): HA 4.769 4.769 4.589 0.180 RESID 20 (T): H 8.239 8.239 7.687 0.552 RESID 21 (C): HA 5.185 5.185 5.754 -0.569 RESID 21 (C): H 8.569 8.569 8.668 -0.099 RESID 22 (F): HA 5.079 5.079 4.803 0.276 RESID 22 (F): H 9.600 9.600 8.516 1.084 RESID 23 (R): HA 4.396 4.396 4.999 -0.603 RESID 23 (R): H 8.563 8.563 8.378 0.185 RESID 24 (D): HA 4.371 4.371 4.712 -0.341 RESID 24 (D): H 9.081 9.081 8.600 0.481 RESID 25 (G): H 8.638 8.638 8.584 0.054 RESID 26 (L): HA 5.020 5.020 4.703 0.317 RESID 26 (L): H 8.042 8.042 7.565 0.477 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.391 RESID 4 (G): ----- ----- ----- ----- ----- -0.378 RESID 5 (S): ----- -0.091 ----- ----- ----- -0.448 RESID 6 (C): ----- -0.173 ----- ----- ----- -0.244 RESID 7 (F): ----- -0.058 ----- ----- ----- -0.063 RESID 8 (G): ----- ----- ----- ----- ----- 0.399 RESID 9 (G): ----- ----- ----- ----- ----- 0.418 RESID 10 (C): ----- 0.493 ----- ----- ----- 0.427 RESID 14 (C): ----- 0.051 ----- ----- ----- 0.411 RESID 15 (S): ----- -0.014 ----- ----- ----- 0.470 RESID 16 (C): ----- -0.335 ----- ----- ----- 0.435 RESID 17 (Y): ----- 0.010 ----- ----- ----- 0.531 RESID 18 (A): ----- 0.084 ----- ----- ----- 0.032 RESID 19 (R): ----- -0.084 ----- ----- ----- -0.110 RESID 20 (T): ----- 0.180 ----- ----- ----- 0.552 RESID 21 (C): ----- -0.569 ----- ----- ----- -0.099 RESID 22 (F): ----- 0.276 ----- ----- ----- 1.084 RESID 23 (R): ----- -0.603 ----- ----- ----- 0.185 RESID 24 (D): ----- -0.341 ----- ----- ----- 0.481 RESID 25 (G): ----- ----- ----- ----- ----- 0.054 RESID 26 (L): ----- 0.317 ----- ----- ----- 0.477 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 27 Average Difference: 0.009 +/- 0.376 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: 0.438 ppm Count: 22 Average Difference: -0.167 +/- 0.415 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.438 0.145 RESID 2 (C): H 7.947 7.947 8.168 -0.221 RESID 3 (G): H 7.215 7.215 7.083 0.132 RESID 4 (G): H 7.860 7.860 8.229 -0.369 RESID 5 (S): HA 4.743 4.743 4.854 -0.111 RESID 5 (S): H 7.954 7.954 8.355 -0.401 RESID 6 (C): HA 4.354 4.354 4.427 -0.073 RESID 6 (C): H 8.675 8.675 8.985 -0.310 RESID 7 (F): HA 4.432 4.432 4.484 -0.052 RESID 7 (F): H 8.274 8.274 8.073 0.201 RESID 8 (G): H 8.181 8.181 7.457 0.724 RESID 9 (G): H 7.766 7.766 7.286 0.480 RESID 10 (C): HA 4.954 4.954 4.416 0.538 RESID 10 (C): H 8.933 8.933 8.498 0.435 RESID 14 (C): HA 5.208 5.208 4.783 0.425 RESID 14 (C): H 8.409 8.409 8.034 0.375 RESID 15 (S): HA 4.858 4.858 4.765 0.093 RESID 15 (S): H 9.120 9.120 8.694 0.426 RESID 16 (C): HA 5.038 5.038 4.914 0.124 RESID 16 (C): H 9.014 9.014 8.373 0.641 RESID 17 (Y): HA 4.639 4.639 4.669 -0.030 RESID 17 (Y): H 9.557 9.557 9.265 0.292 RESID 18 (A): HA 3.820 3.820 3.662 0.158 RESID 18 (A): H 8.781 8.781 8.498 0.283 RESID 19 (R): HA 3.851 3.851 3.913 -0.062 RESID 19 (R): H 8.533 8.533 8.608 -0.075 RESID 20 (T): HA 4.769 4.769 4.545 0.224 RESID 20 (T): H 8.239 8.239 7.372 0.868 RESID 21 (C): HA 5.185 5.185 5.589 -0.404 RESID 21 (C): H 8.569 8.569 8.826 -0.257 RESID 22 (F): HA 5.079 5.079 4.860 0.219 RESID 22 (F): H 9.600 9.600 8.345 1.255 RESID 23 (R): HA 4.396 4.396 4.878 -0.482 RESID 23 (R): H 8.563 8.563 7.680 0.883 RESID 24 (D): HA 4.371 4.371 4.464 -0.093 RESID 24 (D): H 9.081 9.081 8.720 0.361 RESID 25 (G): H 8.638 8.638 8.727 -0.089 RESID 26 (L): HA 5.020 5.020 4.695 0.325 RESID 26 (L): H 8.042 8.042 7.484 0.558 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.132 RESID 4 (G): ----- ----- ----- ----- ----- -0.369 RESID 5 (S): ----- -0.111 ----- ----- ----- -0.401 RESID 6 (C): ----- -0.073 ----- ----- ----- -0.310 RESID 7 (F): ----- -0.052 ----- ----- ----- 0.201 RESID 8 (G): ----- ----- ----- ----- ----- 0.724 RESID 9 (G): ----- ----- ----- ----- ----- 0.480 RESID 10 (C): ----- 0.538 ----- ----- ----- 0.435 RESID 14 (C): ----- 0.425 ----- ----- ----- 0.375 RESID 15 (S): ----- 0.093 ----- ----- ----- 0.426 RESID 16 (C): ----- 0.124 ----- ----- ----- 0.641 RESID 17 (Y): ----- -0.030 ----- ----- ----- 0.292 RESID 18 (A): ----- 0.158 ----- ----- ----- 0.283 RESID 19 (R): ----- -0.062 ----- ----- ----- -0.075 RESID 20 (T): ----- 0.224 ----- ----- ----- 0.868 RESID 21 (C): ----- -0.404 ----- ----- ----- -0.257 RESID 22 (F): ----- 0.219 ----- ----- ----- 1.255 RESID 23 (R): ----- -0.482 ----- ----- ----- 0.883 RESID 24 (D): ----- -0.093 ----- ----- ----- 0.361 RESID 25 (G): ----- ----- ----- ----- ----- -0.089 RESID 26 (L): ----- 0.325 ----- ----- ----- 0.558 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 27 Average Difference: -0.045 +/- 0.350 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: 0.521 ppm Count: 22 Average Difference: -0.281 +/- 0.449 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.565 0.018 RESID 2 (C): H 7.947 7.947 8.446 -0.499 RESID 3 (G): H 7.215 7.215 7.765 -0.550 RESID 4 (G): H 7.860 7.860 8.192 -0.332 RESID 5 (S): HA 4.743 4.743 4.837 -0.094 RESID 5 (S): H 7.954 7.954 8.392 -0.438 RESID 6 (C): HA 4.354 4.354 4.520 -0.166 RESID 6 (C): H 8.675 8.675 8.943 -0.268 RESID 7 (F): HA 4.432 4.432 4.495 -0.063 RESID 7 (F): H 8.274 8.274 8.359 -0.085 RESID 8 (G): H 8.181 8.181 7.709 0.472 RESID 9 (G): H 7.766 7.766 7.399 0.367 RESID 10 (C): HA 4.954 4.954 4.471 0.483 RESID 10 (C): H 8.933 8.933 8.497 0.436 RESID 14 (C): HA 5.208 5.208 5.014 0.194 RESID 14 (C): H 8.409 8.409 7.949 0.460 RESID 15 (S): HA 4.858 4.858 4.813 0.045 RESID 15 (S): H 9.120 9.120 8.531 0.589 RESID 16 (C): HA 5.038 5.038 5.084 -0.046 RESID 16 (C): H 9.014 9.014 8.451 0.563 RESID 17 (Y): HA 4.639 4.639 4.671 -0.032 RESID 17 (Y): H 9.557 9.557 9.374 0.183 RESID 18 (A): HA 3.820 3.820 3.690 0.130 RESID 18 (A): H 8.781 8.781 8.531 0.250 RESID 19 (R): HA 3.851 3.851 3.990 -0.139 RESID 19 (R): H 8.533 8.533 8.635 -0.102 RESID 20 (T): HA 4.769 4.769 4.583 0.186 RESID 20 (T): H 8.239 8.239 7.242 0.997 RESID 21 (C): HA 5.185 5.185 5.496 -0.311 RESID 21 (C): H 8.569 8.569 8.755 -0.186 RESID 22 (F): HA 5.079 5.079 4.779 0.300 RESID 22 (F): H 9.600 9.600 8.293 1.307 RESID 23 (R): HA 4.396 4.396 4.981 -0.585 RESID 23 (R): H 8.563 8.563 8.388 0.175 RESID 24 (D): HA 4.371 4.371 4.729 -0.358 RESID 24 (D): H 9.081 9.081 8.594 0.487 RESID 25 (G): H 8.638 8.638 8.587 0.051 RESID 26 (L): HA 5.020 5.020 4.652 0.368 RESID 26 (L): H 8.042 8.042 7.559 0.483 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.550 RESID 4 (G): ----- ----- ----- ----- ----- -0.332 RESID 5 (S): ----- -0.094 ----- ----- ----- -0.438 RESID 6 (C): ----- -0.166 ----- ----- ----- -0.268 RESID 7 (F): ----- -0.063 ----- ----- ----- -0.085 RESID 8 (G): ----- ----- ----- ----- ----- 0.472 RESID 9 (G): ----- ----- ----- ----- ----- 0.367 RESID 10 (C): ----- 0.483 ----- ----- ----- 0.436 RESID 14 (C): ----- 0.194 ----- ----- ----- 0.460 RESID 15 (S): ----- 0.045 ----- ----- ----- 0.589 RESID 16 (C): ----- -0.046 ----- ----- ----- 0.563 RESID 17 (Y): ----- -0.032 ----- ----- ----- 0.183 RESID 18 (A): ----- 0.130 ----- ----- ----- 0.250 RESID 19 (R): ----- -0.139 ----- ----- ----- -0.102 RESID 20 (T): ----- 0.186 ----- ----- ----- 0.997 RESID 21 (C): ----- -0.311 ----- ----- ----- -0.186 RESID 22 (F): ----- 0.300 ----- ----- ----- 1.307 RESID 23 (R): ----- -0.585 ----- ----- ----- 0.175 RESID 24 (D): ----- -0.358 ----- ----- ----- 0.487 RESID 25 (G): ----- ----- ----- ----- ----- 0.051 RESID 26 (L): ----- 0.368 ----- ----- ----- 0.483 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 27 Average Difference: -0.015 +/- 0.349 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: 0.509 ppm Count: 22 Average Difference: -0.198 +/- 0.480 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.583 4.583 4.564 0.019 RESID 2 (C): H 7.947 7.947 8.386 -0.439 RESID 3 (G): H 7.215 7.215 7.743 -0.528 RESID 4 (G): H 7.860 7.860 8.177 -0.317 RESID 5 (S): HA 4.743 4.743 4.840 -0.097 RESID 5 (S): H 7.954 7.954 8.340 -0.386 RESID 6 (C): HA 4.354 4.354 4.480 -0.126 RESID 6 (C): H 8.675 8.675 9.001 -0.326 RESID 7 (F): HA 4.432 4.432 4.494 -0.062 RESID 7 (F): H 8.274 8.274 8.411 -0.137 RESID 8 (G): H 8.181 8.181 7.514 0.667 RESID 9 (G): H 7.766 7.766 7.315 0.451 RESID 10 (C): HA 4.954 4.954 4.385 0.569 RESID 10 (C): H 8.933 8.933 8.497 0.436 RESID 14 (C): HA 5.208 5.208 5.012 0.196 RESID 14 (C): H 8.409 8.409 7.990 0.419 RESID 15 (S): HA 4.858 4.858 4.786 0.072 RESID 15 (S): H 9.120 9.120 8.565 0.555 RESID 16 (C): HA 5.038 5.038 4.948 0.090 RESID 16 (C): H 9.014 9.014 8.452 0.562 RESID 17 (Y): HA 4.639 4.639 4.660 -0.021 RESID 17 (Y): H 9.557 9.557 9.239 0.318 RESID 18 (A): HA 3.820 3.820 3.728 0.092 RESID 18 (A): H 8.781 8.781 8.378 0.403 RESID 19 (R): HA 3.851 3.851 3.946 -0.095 RESID 19 (R): H 8.533 8.533 8.544 -0.011 RESID 20 (T): HA 4.769 4.769 4.519 0.250 RESID 20 (T): H 8.239 8.239 7.186 1.053 RESID 21 (C): HA 5.185 5.185 5.608 -0.423 RESID 21 (C): H 8.569 8.569 8.764 -0.195 RESID 22 (F): HA 5.079 5.079 4.780 0.299 RESID 22 (F): H 9.600 9.600 8.407 1.193 RESID 23 (R): HA 4.396 4.396 4.907 -0.511 RESID 23 (R): H 8.563 8.563 7.988 0.575 RESID 24 (D): HA 4.371 4.371 4.693 -0.322 RESID 24 (D): H 9.081 9.081 8.474 0.607 RESID 25 (G): H 8.638 8.638 9.006 -0.368 RESID 26 (L): HA 5.020 5.020 4.674 0.346 RESID 26 (L): H 8.042 8.042 7.438 0.604 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.528 RESID 4 (G): ----- ----- ----- ----- ----- -0.317 RESID 5 (S): ----- -0.097 ----- ----- ----- -0.386 RESID 6 (C): ----- -0.126 ----- ----- ----- -0.326 RESID 7 (F): ----- -0.062 ----- ----- ----- -0.137 RESID 8 (G): ----- ----- ----- ----- ----- 0.667 RESID 9 (G): ----- ----- ----- ----- ----- 0.451 RESID 10 (C): ----- 0.569 ----- ----- ----- 0.436 RESID 14 (C): ----- 0.196 ----- ----- ----- 0.419 RESID 15 (S): ----- 0.072 ----- ----- ----- 0.555 RESID 16 (C): ----- 0.090 ----- ----- ----- 0.562 RESID 17 (Y): ----- -0.021 ----- ----- ----- 0.318 RESID 18 (A): ----- 0.092 ----- ----- ----- 0.403 RESID 19 (R): ----- -0.095 ----- ----- ----- -0.011 RESID 20 (T): ----- 0.250 ----- ----- ----- 1.053 RESID 21 (C): ----- -0.423 ----- ----- ----- -0.195 RESID 22 (F): ----- 0.299 ----- ----- ----- 1.193 RESID 23 (R): ----- -0.511 ----- ----- ----- 0.575 RESID 24 (D): ----- -0.322 ----- ----- ----- 0.607 RESID 25 (G): ----- ----- ----- ----- ----- -0.368 RESID 26 (L): ----- 0.346 ----- ----- ----- 0.604 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 27 Average Difference: -0.037 +/- 0.354 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: 0.544 ppm Count: 22 Average Difference: -0.233 +/- 0.503 ppm