For BMRB entry 26065: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.813 -1.543 RESID 2 (R): HA 4.639 4.639 4.800 -0.161 RESID 2 (R): CA 54.571 54.571 53.092 1.479 RESID 2 (R): CB 28.854 28.854 29.929 -1.075 RESID 2 (R): H 7.878 7.878 8.164 -0.286 RESID 3 (P): HA 4.208 4.208 4.253 -0.045 RESID 3 (P): CA 63.333 63.333 62.893 0.440 RESID 3 (P): CB 31.918 31.918 31.701 0.217 RESID 4 (C): N 121.206 121.206 124.524 -3.318 RESID 4 (C): HA 4.743 4.743 4.512 0.231 RESID 4 (C): CA 53.972 53.972 57.890 -3.918 RESID 4 (C): CB 41.267 41.267 27.184 14.083 RESID 4 (C): H 8.565 8.565 8.084 0.481 RESID 5 (Y): N 124.390 124.390 127.698 -3.308 RESID 5 (Y): HA 4.689 4.689 4.731 -0.042 RESID 5 (Y): CA 58.247 58.247 56.637 1.610 RESID 5 (Y): CB 38.960 38.960 39.390 -0.430 RESID 5 (Y): H 8.852 8.852 8.520 0.332 RESID 6 (T): N 111.964 111.964 115.314 -3.350 RESID 6 (T): HA 4.425 4.425 4.598 -0.173 RESID 6 (T): CA 60.849 60.849 60.489 0.360 RESID 6 (T): CB 70.175 70.175 70.517 -0.342 RESID 6 (T): H 7.853 7.853 8.217 -0.364 RESID 7 (L): N 121.124 121.124 121.042 0.082 RESID 7 (L): HA 4.124 4.124 4.225 -0.101 RESID 7 (L): CA 56.783 56.783 56.963 -0.180 RESID 7 (L): CB 41.288 41.288 42.063 -0.775 RESID 7 (L): H 8.478 8.478 8.576 -0.098 RESID 8 (Q): N 117.241 117.241 116.626 0.615 RESID 8 (Q): HA 4.346 4.346 4.326 0.020 RESID 8 (Q): CA 56.032 56.032 54.777 1.255 RESID 8 (Q): CB 29.356 29.356 28.597 0.759 RESID 8 (Q): H 8.181 8.181 7.987 0.194 RESID 9 (S): N 115.119 115.119 114.142 0.977 RESID 9 (S): HA 4.342 4.342 3.940 0.402 RESID 9 (S): CA 57.892 57.892 58.466 -0.574 RESID 9 (S): CB 62.875 62.875 62.299 0.576 RESID 9 (S): H 8.225 8.225 7.525 0.700 RESID 10 (C): N 121.827 121.827 122.212 -0.385 RESID 10 (C): HA 4.788 4.788 4.200 0.588 RESID 10 (C): CA 54.408 54.408 59.463 -5.055 RESID 10 (C): CB 39.874 39.874 28.547 11.327 RESID 10 (C): H 8.335 8.335 7.930 0.405 RESID 11 (F): N 127.041 127.041 124.893 2.148 RESID 11 (F): HA 4.748 4.748 4.740 0.008 RESID 11 (F): CA 56.169 56.169 55.042 1.127 RESID 11 (F): CB 39.898 39.898 38.729 1.169 RESID 11 (F): H 8.940 8.940 8.382 0.558 RESID 12 (P): HA 4.759 4.759 4.580 0.179 RESID 12 (P): CA 63.351 63.351 62.865 0.486 RESID 12 (P): CB 29.185 29.185 33.036 -3.851 N HA C CA CB H RESID 3 (P): ----- -0.045 ----- 0.440 0.217 ----- RESID 4 (C): -3.318 0.231 ----- -3.918 14.083 0.481 RESID 5 (Y): -3.308 -0.042 ----- 1.610 -0.430 0.332 RESID 6 (T): -3.350 -0.173 ----- 0.360 -0.342 -0.364 RESID 7 (L): 0.082 -0.101 ----- -0.180 -0.775 -0.098 RESID 8 (Q): 0.615 0.020 ----- 1.255 0.759 0.194 RESID 9 (S): 0.977 0.402 ----- -0.574 0.576 0.700 RESID 10 (C): -0.385 0.588 ----- -5.055 11.327 0.405 RESID 11 (F): 2.148 0.008 ----- 1.127 1.169 0.558 RESID 12 (P): ----- 0.179 ----- 0.486 -3.851 ----- DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 9 Average Difference: 0.898 +/- 2.074 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 11 Average Difference: -0.082 +/- 0.243 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: 2.120 ppm Count: 11 Average Difference: 0.270 +/- 2.206 ppm DATA CS_STAT_INFO CB RMS: 5.607 ppm Count: 11 Average Difference: -1.969 +/- 5.506 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 9 Average Difference: -0.214 +/- 0.381 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.811 -1.541 RESID 2 (R): HA 4.639 4.639 4.726 -0.087 RESID 2 (R): CA 54.571 54.571 54.351 0.220 RESID 2 (R): CB 28.854 28.854 30.240 -1.386 RESID 2 (R): H 7.878 7.878 8.064 -0.186 RESID 3 (P): HA 4.208 4.208 4.340 -0.132 RESID 3 (P): CA 63.333 63.333 63.150 0.183 RESID 3 (P): CB 31.918 31.918 31.968 -0.050 RESID 4 (C): N 121.206 121.206 124.890 -3.684 RESID 4 (C): HA 4.743 4.743 4.634 0.109 RESID 4 (C): CA 53.972 53.972 57.893 -3.921 RESID 4 (C): CB 41.267 41.267 26.640 14.627 RESID 4 (C): H 8.565 8.565 8.206 0.359 RESID 5 (Y): N 124.390 124.390 128.376 -3.986 RESID 5 (Y): HA 4.689 4.689 4.733 -0.044 RESID 5 (Y): CA 58.247 58.247 57.656 0.591 RESID 5 (Y): CB 38.960 38.960 38.996 -0.036 RESID 5 (Y): H 8.852 8.852 8.665 0.187 RESID 6 (T): N 111.964 111.964 114.986 -3.022 RESID 6 (T): HA 4.425 4.425 4.699 -0.274 RESID 6 (T): CA 60.849 60.849 59.990 0.859 RESID 6 (T): CB 70.175 70.175 70.769 -0.594 RESID 6 (T): H 7.853 7.853 8.227 -0.374 RESID 7 (L): N 121.124 121.124 121.056 0.068 RESID 7 (L): HA 4.124 4.124 4.163 -0.039 RESID 7 (L): CA 56.783 56.783 56.958 -0.175 RESID 7 (L): CB 41.288 41.288 41.917 -0.629 RESID 7 (L): H 8.478 8.478 8.567 -0.089 RESID 8 (Q): N 117.241 117.241 116.818 0.423 RESID 8 (Q): HA 4.346 4.346 4.465 -0.119 RESID 8 (Q): CA 56.032 56.032 55.056 0.976 RESID 8 (Q): CB 29.356 29.356 28.472 0.884 RESID 8 (Q): H 8.181 8.181 8.191 -0.010 RESID 9 (S): N 115.119 115.119 112.892 2.227 RESID 9 (S): HA 4.342 4.342 4.012 0.330 RESID 9 (S): CA 57.892 57.892 58.814 -0.922 RESID 9 (S): CB 62.875 62.875 60.991 1.884 RESID 9 (S): H 8.225 8.225 7.695 0.530 RESID 10 (C): N 121.827 121.827 118.463 3.364 RESID 10 (C): HA 4.788 4.788 4.505 0.283 RESID 10 (C): CA 54.408 54.408 58.775 -4.367 RESID 10 (C): CB 39.874 39.874 27.440 12.434 RESID 10 (C): H 8.335 8.335 7.792 0.543 RESID 11 (F): N 127.041 127.041 123.331 3.710 RESID 11 (F): HA 4.748 4.748 4.448 0.300 RESID 11 (F): CA 56.169 56.169 56.203 -0.034 RESID 11 (F): CB 39.898 39.898 38.584 1.314 RESID 11 (F): H 8.940 8.940 8.543 0.397 RESID 12 (P): HA 4.759 4.759 4.480 0.279 RESID 12 (P): CA 63.351 63.351 62.734 0.617 RESID 12 (P): CB 29.185 29.185 33.264 -4.079 N HA C CA CB H RESID 3 (P): ----- -0.132 ----- 0.183 -0.050 ----- RESID 4 (C): -3.684 0.109 ----- -3.921 14.627 0.359 RESID 5 (Y): -3.986 -0.044 ----- 0.591 -0.036 0.187 RESID 6 (T): -3.022 -0.274 ----- 0.859 -0.594 -0.374 RESID 7 (L): 0.068 -0.039 ----- -0.175 -0.629 -0.089 RESID 8 (Q): 0.423 -0.119 ----- 0.976 0.884 -0.010 RESID 9 (S): 2.227 0.330 ----- -0.922 1.884 0.530 RESID 10 (C): 3.364 0.283 ----- -4.367 12.434 0.543 RESID 11 (F): 3.710 0.300 ----- -0.034 1.314 0.397 RESID 12 (P): ----- 0.279 ----- 0.617 -4.079 ----- DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 9 Average Difference: 0.271 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 11 Average Difference: -0.055 +/- 0.213 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: 1.854 ppm Count: 11 Average Difference: 0.543 +/- 1.860 ppm DATA CS_STAT_INFO CB RMS: 5.984 ppm Count: 11 Average Difference: -2.215 +/- 5.830 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 9 Average Difference: -0.151 +/- 0.331 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.929 -1.659 RESID 2 (R): HA 4.639 4.639 4.779 -0.140 RESID 2 (R): CA 54.571 54.571 53.308 1.263 RESID 2 (R): CB 28.854 28.854 30.600 -1.746 RESID 2 (R): H 7.878 7.878 8.023 -0.145 RESID 3 (P): HA 4.208 4.208 4.407 -0.200 RESID 3 (P): CA 63.333 63.333 62.857 0.476 RESID 3 (P): CB 31.918 31.918 31.982 -0.064 RESID 4 (C): N 121.206 121.206 121.301 -0.095 RESID 4 (C): HA 4.743 4.743 4.556 0.187 RESID 4 (C): CA 53.972 53.972 56.901 -2.929 RESID 4 (C): CB 41.267 41.267 29.763 11.504 RESID 4 (C): H 8.565 8.565 8.140 0.425 RESID 5 (Y): N 124.390 124.390 123.609 0.781 RESID 5 (Y): HA 4.689 4.689 4.823 -0.134 RESID 5 (Y): CA 58.247 58.247 57.754 0.493 RESID 5 (Y): CB 38.960 38.960 39.476 -0.516 RESID 5 (Y): H 8.852 8.852 8.331 0.521 RESID 6 (T): N 111.964 111.964 115.096 -3.132 RESID 6 (T): HA 4.425 4.425 4.585 -0.160 RESID 6 (T): CA 60.849 60.849 60.901 -0.052 RESID 6 (T): CB 70.175 70.175 70.258 -0.083 RESID 6 (T): H 7.853 7.853 8.325 -0.472 RESID 7 (L): N 121.124 121.124 120.514 0.610 RESID 7 (L): HA 4.124 4.124 4.412 -0.288 RESID 7 (L): CA 56.783 56.783 56.523 0.260 RESID 7 (L): CB 41.288 41.288 41.447 -0.159 RESID 7 (L): H 8.478 8.478 8.391 0.087 RESID 8 (Q): N 117.241 117.241 118.257 -1.016 RESID 8 (Q): HA 4.346 4.346 4.442 -0.096 RESID 8 (Q): CA 56.032 56.032 54.998 1.034 RESID 8 (Q): CB 29.356 29.356 28.879 0.477 RESID 8 (Q): H 8.181 8.181 8.089 0.092 RESID 9 (S): N 115.119 115.119 114.805 0.314 RESID 9 (S): HA 4.342 4.342 4.168 0.174 RESID 9 (S): CA 57.892 57.892 59.294 -1.402 RESID 9 (S): CB 62.875 62.875 61.985 0.890 RESID 9 (S): H 8.225 8.225 8.040 0.185 RESID 10 (C): N 121.827 121.827 120.166 1.661 RESID 10 (C): HA 4.788 4.788 4.735 0.053 RESID 10 (C): CA 54.408 54.408 57.244 -2.836 RESID 10 (C): CB 39.874 39.874 28.308 11.566 RESID 10 (C): H 8.335 8.335 8.047 0.288 RESID 11 (F): N 127.041 127.041 121.776 5.265 RESID 11 (F): HA 4.748 4.748 4.638 0.110 RESID 11 (F): CA 56.169 56.169 55.646 0.523 RESID 11 (F): CB 39.898 39.898 38.910 0.988 RESID 11 (F): H 8.940 8.940 8.564 0.376 RESID 12 (P): HA 4.759 4.759 4.478 0.281 RESID 12 (P): CA 63.351 63.351 62.874 0.477 RESID 12 (P): CB 29.185 29.185 32.676 -3.491 N HA C CA CB H RESID 3 (P): ----- -0.200 ----- 0.476 -0.064 ----- RESID 4 (C): -0.095 0.187 ----- -2.929 11.504 0.425 RESID 5 (Y): 0.781 -0.134 ----- 0.493 -0.516 0.521 RESID 6 (T): -3.132 -0.160 ----- -0.052 -0.083 -0.472 RESID 7 (L): 0.610 -0.288 ----- 0.260 -0.159 0.087 RESID 8 (Q): -1.016 -0.096 ----- 1.034 0.477 0.092 RESID 9 (S): 0.314 0.174 ----- -1.402 0.890 0.185 RESID 10 (C): 1.661 0.053 ----- -2.836 11.566 0.288 RESID 11 (F): 5.265 0.110 ----- 0.523 0.988 0.376 RESID 12 (P): ----- 0.281 ----- 0.477 -3.491 ----- DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 9 Average Difference: -0.303 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 11 Average Difference: 0.019 +/- 0.187 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: 1.424 ppm Count: 11 Average Difference: 0.245 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 5.078 ppm Count: 11 Average Difference: -1.761 +/- 4.996 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 9 Average Difference: -0.151 +/- 0.309 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.991 -1.721 RESID 2 (R): HA 4.639 4.639 4.769 -0.130 RESID 2 (R): CA 54.571 54.571 53.266 1.305 RESID 2 (R): CB 28.854 28.854 30.475 -1.621 RESID 2 (R): H 7.878 7.878 7.942 -0.064 RESID 3 (P): HA 4.208 4.208 4.417 -0.209 RESID 3 (P): CA 63.333 63.333 62.853 0.480 RESID 3 (P): CB 31.918 31.918 32.038 -0.120 RESID 4 (C): N 121.206 121.206 120.372 0.834 RESID 4 (C): HA 4.743 4.743 4.639 0.104 RESID 4 (C): CA 53.972 53.972 57.058 -3.086 RESID 4 (C): CB 41.267 41.267 29.852 11.415 RESID 4 (C): H 8.565 8.565 8.146 0.419 RESID 5 (Y): N 124.390 124.390 123.028 1.362 RESID 5 (Y): HA 4.689 4.689 4.785 -0.096 RESID 5 (Y): CA 58.247 58.247 57.855 0.392 RESID 5 (Y): CB 38.960 38.960 38.344 0.616 RESID 5 (Y): H 8.852 8.852 8.411 0.441 RESID 6 (T): N 111.964 111.964 115.543 -3.579 RESID 6 (T): HA 4.425 4.425 4.659 -0.234 RESID 6 (T): CA 60.849 60.849 60.617 0.232 RESID 6 (T): CB 70.175 70.175 71.184 -1.009 RESID 6 (T): H 7.853 7.853 8.313 -0.460 RESID 7 (L): N 121.124 121.124 121.630 -0.506 RESID 7 (L): HA 4.124 4.124 4.437 -0.313 RESID 7 (L): CA 56.783 56.783 56.269 0.514 RESID 7 (L): CB 41.288 41.288 42.210 -0.922 RESID 7 (L): H 8.478 8.478 8.418 0.060 RESID 8 (Q): N 117.241 117.241 117.872 -0.631 RESID 8 (Q): HA 4.346 4.346 4.407 -0.061 RESID 8 (Q): CA 56.032 56.032 55.028 1.004 RESID 8 (Q): CB 29.356 29.356 28.607 0.749 RESID 8 (Q): H 8.181 8.181 8.164 0.017 RESID 9 (S): N 115.119 115.119 114.442 0.677 RESID 9 (S): HA 4.342 4.342 4.034 0.308 RESID 9 (S): CA 57.892 57.892 58.423 -0.531 RESID 9 (S): CB 62.875 62.875 63.068 -0.193 RESID 9 (S): H 8.225 8.225 7.847 0.378 RESID 10 (C): N 121.827 121.827 124.454 -2.627 RESID 10 (C): HA 4.788 4.788 4.810 -0.022 RESID 10 (C): CA 54.408 54.408 57.786 -3.378 RESID 10 (C): CB 39.874 39.874 28.962 10.912 RESID 10 (C): H 8.335 8.335 8.003 0.332 RESID 11 (F): N 127.041 127.041 126.407 0.634 RESID 11 (F): HA 4.748 4.748 4.674 0.074 RESID 11 (F): CA 56.169 56.169 55.713 0.456 RESID 11 (F): CB 39.898 39.898 39.379 0.519 RESID 11 (F): H 8.940 8.940 8.699 0.241 RESID 12 (P): HA 4.759 4.759 4.388 0.371 RESID 12 (P): CA 63.351 63.351 62.958 0.393 RESID 12 (P): CB 29.185 29.185 32.304 -3.119 N HA C CA CB H RESID 3 (P): ----- -0.209 ----- 0.480 -0.120 ----- RESID 4 (C): 0.834 0.104 ----- -3.086 11.415 0.419 RESID 5 (Y): 1.362 -0.096 ----- 0.392 0.616 0.441 RESID 6 (T): -3.579 -0.234 ----- 0.232 -1.009 -0.460 RESID 7 (L): -0.506 -0.313 ----- 0.514 -0.922 0.060 RESID 8 (Q): -0.631 -0.061 ----- 1.004 0.749 0.017 RESID 9 (S): 0.677 0.308 ----- -0.531 -0.193 0.378 RESID 10 (C): -2.627 -0.022 ----- -3.378 10.912 0.332 RESID 11 (F): 0.634 0.074 ----- 0.456 0.519 0.241 RESID 12 (P): ----- 0.371 ----- 0.393 -3.119 ----- DATA CS_STAT_INFO N RMS: 1.724 ppm Count: 9 Average Difference: 0.617 +/- 1.707 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 11 Average Difference: 0.019 +/- 0.217 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: 1.507 ppm Count: 11 Average Difference: 0.202 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 4.907 ppm Count: 11 Average Difference: -1.566 +/- 4.877 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 9 Average Difference: -0.152 +/- 0.295 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.971 -1.701 RESID 2 (R): HA 4.639 4.639 4.844 -0.205 RESID 2 (R): CA 54.571 54.571 52.929 1.642 RESID 2 (R): CB 28.854 28.854 29.781 -0.927 RESID 2 (R): H 7.878 7.878 7.987 -0.109 RESID 3 (P): HA 4.208 4.208 4.474 -0.266 RESID 3 (P): CA 63.333 63.333 62.871 0.462 RESID 3 (P): CB 31.918 31.918 32.155 -0.237 RESID 4 (C): N 121.206 121.206 120.256 0.950 RESID 4 (C): HA 4.743 4.743 4.510 0.233 RESID 4 (C): CA 53.972 53.972 57.027 -3.055 RESID 4 (C): CB 41.267 41.267 29.908 11.359 RESID 4 (C): H 8.565 8.565 8.246 0.319 RESID 5 (Y): N 124.390 124.390 122.738 1.652 RESID 5 (Y): HA 4.689 4.689 4.807 -0.118 RESID 5 (Y): CA 58.247 58.247 56.931 1.316 RESID 5 (Y): CB 38.960 38.960 37.891 1.069 RESID 5 (Y): H 8.852 8.852 8.275 0.577 RESID 6 (T): N 111.964 111.964 115.602 -3.638 RESID 6 (T): HA 4.425 4.425 4.759 -0.334 RESID 6 (T): CA 60.849 60.849 60.594 0.255 RESID 6 (T): CB 70.175 70.175 71.171 -0.996 RESID 6 (T): H 7.853 7.853 8.264 -0.411 RESID 7 (L): N 121.124 121.124 119.151 1.973 RESID 7 (L): HA 4.124 4.124 4.583 -0.459 RESID 7 (L): CA 56.783 56.783 56.038 0.745 RESID 7 (L): CB 41.288 41.288 42.345 -1.057 RESID 7 (L): H 8.478 8.478 8.480 -0.002 RESID 8 (Q): N 117.241 117.241 119.260 -2.019 RESID 8 (Q): HA 4.346 4.346 4.374 -0.028 RESID 8 (Q): CA 56.032 56.032 55.258 0.774 RESID 8 (Q): CB 29.356 29.356 28.862 0.494 RESID 8 (Q): H 8.181 8.181 8.240 -0.059 RESID 9 (S): N 115.119 115.119 113.777 1.342 RESID 9 (S): HA 4.342 4.342 3.974 0.368 RESID 9 (S): CA 57.892 57.892 58.587 -0.695 RESID 9 (S): CB 62.875 62.875 62.566 0.309 RESID 9 (S): H 8.225 8.225 7.793 0.432 RESID 10 (C): N 121.827 121.827 123.141 -1.314 RESID 10 (C): HA 4.788 4.788 4.578 0.210 RESID 10 (C): CA 54.408 54.408 57.974 -3.566 RESID 10 (C): CB 39.874 39.874 28.703 11.171 RESID 10 (C): H 8.335 8.335 7.966 0.369 RESID 11 (F): N 127.041 127.041 126.650 0.391 RESID 11 (F): HA 4.748 4.748 4.761 -0.013 RESID 11 (F): CA 56.169 56.169 55.737 0.432 RESID 11 (F): CB 39.898 39.898 39.398 0.500 RESID 11 (F): H 8.940 8.940 8.578 0.362 RESID 12 (P): HA 4.759 4.759 4.391 0.368 RESID 12 (P): CA 63.351 63.351 63.069 0.282 RESID 12 (P): CB 29.185 29.185 32.268 -3.083 N HA C CA CB H RESID 3 (P): ----- -0.266 ----- 0.462 -0.237 ----- RESID 4 (C): 0.950 0.233 ----- -3.055 11.359 0.319 RESID 5 (Y): 1.652 -0.118 ----- 1.316 1.069 0.577 RESID 6 (T): -3.638 -0.334 ----- 0.255 -0.996 -0.411 RESID 7 (L): 1.973 -0.459 ----- 0.745 -1.057 -0.002 RESID 8 (Q): -2.019 -0.028 ----- 0.774 0.494 -0.059 RESID 9 (S): 1.342 0.368 ----- -0.695 0.309 0.432 RESID 10 (C): -1.314 0.210 ----- -3.566 11.171 0.369 RESID 11 (F): 0.391 -0.013 ----- 0.432 0.500 0.362 RESID 12 (P): ----- 0.368 ----- 0.282 -3.083 ----- DATA CS_STAT_INFO N RMS: 1.868 ppm Count: 9 Average Difference: 0.263 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 11 Average Difference: 0.022 +/- 0.285 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: 1.614 ppm Count: 11 Average Difference: 0.128 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 4.937 ppm Count: 11 Average Difference: -1.691 +/- 4.864 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 9 Average Difference: -0.164 +/- 0.322 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.798 -1.528 RESID 2 (R): HA 4.639 4.639 4.811 -0.172 RESID 2 (R): CA 54.571 54.571 53.352 1.219 RESID 2 (R): CB 28.854 28.854 30.539 -1.685 RESID 2 (R): H 7.878 7.878 7.872 0.006 RESID 3 (P): HA 4.208 4.208 4.635 -0.427 RESID 3 (P): CA 63.333 63.333 63.188 0.145 RESID 3 (P): CB 31.918 31.918 32.260 -0.341 RESID 4 (C): N 121.206 121.206 124.226 -3.020 RESID 4 (C): HA 4.743 4.743 4.710 0.033 RESID 4 (C): CA 53.972 53.972 58.376 -4.404 RESID 4 (C): CB 41.267 41.267 26.249 15.018 RESID 4 (C): H 8.565 8.565 8.514 0.051 RESID 5 (Y): N 124.390 124.390 128.618 -4.228 RESID 5 (Y): HA 4.689 4.689 4.697 -0.008 RESID 5 (Y): CA 58.247 58.247 57.608 0.639 RESID 5 (Y): CB 38.960 38.960 39.081 -0.121 RESID 5 (Y): H 8.852 8.852 8.791 0.061 RESID 6 (T): N 111.964 111.964 115.645 -3.681 RESID 6 (T): HA 4.425 4.425 4.533 -0.108 RESID 6 (T): CA 60.849 60.849 60.442 0.407 RESID 6 (T): CB 70.175 70.175 70.637 -0.462 RESID 6 (T): H 7.853 7.853 8.238 -0.385 RESID 7 (L): N 121.124 121.124 121.293 -0.169 RESID 7 (L): HA 4.124 4.124 4.072 0.052 RESID 7 (L): CA 56.783 56.783 57.752 -0.969 RESID 7 (L): CB 41.288 41.288 42.059 -0.770 RESID 7 (L): H 8.478 8.478 8.631 -0.153 RESID 8 (Q): N 117.241 117.241 115.671 1.570 RESID 8 (Q): HA 4.346 4.346 4.207 0.139 RESID 8 (Q): CA 56.032 56.032 56.078 -0.046 RESID 8 (Q): CB 29.356 29.356 28.762 0.594 RESID 8 (Q): H 8.181 8.181 7.975 0.206 RESID 9 (S): N 115.119 115.119 113.613 1.506 RESID 9 (S): HA 4.342 4.342 4.003 0.339 RESID 9 (S): CA 57.892 57.892 57.895 -0.003 RESID 9 (S): CB 62.875 62.875 61.462 1.413 RESID 9 (S): H 8.225 8.225 7.733 0.492 RESID 10 (C): N 121.827 121.827 117.945 3.882 RESID 10 (C): HA 4.788 4.788 4.337 0.451 RESID 10 (C): CA 54.408 54.408 57.580 -3.172 RESID 10 (C): CB 39.874 39.874 26.973 12.901 RESID 10 (C): H 8.335 8.335 7.423 0.912 RESID 11 (F): N 127.041 127.041 121.901 5.140 RESID 11 (F): HA 4.748 4.748 4.568 0.180 RESID 11 (F): CA 56.169 56.169 56.339 -0.170 RESID 11 (F): CB 39.898 39.898 39.057 0.841 RESID 11 (F): H 8.940 8.940 8.485 0.455 RESID 12 (P): HA 4.759 4.759 4.720 0.039 RESID 12 (P): CA 63.351 63.351 62.807 0.544 RESID 12 (P): CB 29.185 29.185 32.883 -3.698 N HA C CA CB H RESID 3 (P): ----- -0.427 ----- 0.145 -0.341 ----- RESID 4 (C): -3.020 0.033 ----- -4.404 15.018 0.051 RESID 5 (Y): -4.228 -0.008 ----- 0.639 -0.121 0.061 RESID 6 (T): -3.681 -0.108 ----- 0.407 -0.462 -0.385 RESID 7 (L): -0.169 0.052 ----- -0.969 -0.770 -0.153 RESID 8 (Q): 1.570 0.139 ----- -0.046 0.594 0.206 RESID 9 (S): 1.506 0.339 ----- -0.003 1.413 0.492 RESID 10 (C): 3.882 0.451 ----- -3.172 12.901 0.912 RESID 11 (F): 5.140 0.180 ----- -0.170 0.841 0.455 RESID 12 (P): ----- 0.039 ----- 0.544 -3.698 ----- DATA CS_STAT_INFO N RMS: 3.147 ppm Count: 9 Average Difference: 0.059 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 11 Average Difference: -0.047 +/- 0.240 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: 1.727 ppm Count: 11 Average Difference: 0.528 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 6.124 ppm Count: 11 Average Difference: -2.153 +/- 6.012 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 9 Average Difference: -0.183 +/- 0.387 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.783 -1.513 RESID 2 (R): HA 4.639 4.639 4.631 0.008 RESID 2 (R): CA 54.571 54.571 54.526 0.045 RESID 2 (R): CB 28.854 28.854 30.090 -1.236 RESID 2 (R): H 7.878 7.878 8.136 -0.258 RESID 3 (P): HA 4.208 4.208 4.190 0.018 RESID 3 (P): CA 63.333 63.333 62.903 0.430 RESID 3 (P): CB 31.918 31.918 31.469 0.449 RESID 4 (C): N 121.206 121.206 124.506 -3.300 RESID 4 (C): HA 4.743 4.743 4.469 0.274 RESID 4 (C): CA 53.972 53.972 57.960 -3.988 RESID 4 (C): CB 41.267 41.267 26.392 14.875 RESID 4 (C): H 8.565 8.565 8.298 0.267 RESID 5 (Y): N 124.390 124.390 128.160 -3.770 RESID 5 (Y): HA 4.689 4.689 4.759 -0.070 RESID 5 (Y): CA 58.247 58.247 56.226 2.021 RESID 5 (Y): CB 38.960 38.960 38.624 0.336 RESID 5 (Y): H 8.852 8.852 8.460 0.392 RESID 6 (T): N 111.964 111.964 115.008 -3.044 RESID 6 (T): HA 4.425 4.425 4.669 -0.244 RESID 6 (T): CA 60.849 60.849 59.973 0.876 RESID 6 (T): CB 70.175 70.175 70.724 -0.549 RESID 6 (T): H 7.853 7.853 8.331 -0.478 RESID 7 (L): N 121.124 121.124 120.880 0.244 RESID 7 (L): HA 4.124 4.124 4.191 -0.067 RESID 7 (L): CA 56.783 56.783 57.036 -0.253 RESID 7 (L): CB 41.288 41.288 41.163 0.125 RESID 7 (L): H 8.478 8.478 8.550 -0.072 RESID 8 (Q): N 117.241 117.241 116.575 0.666 RESID 8 (Q): HA 4.346 4.346 4.341 0.005 RESID 8 (Q): CA 56.032 56.032 54.851 1.181 RESID 8 (Q): CB 29.356 29.356 28.645 0.712 RESID 8 (Q): H 8.181 8.181 8.223 -0.042 RESID 9 (S): N 115.119 115.119 113.927 1.192 RESID 9 (S): HA 4.342 4.342 4.009 0.333 RESID 9 (S): CA 57.892 57.892 58.909 -1.017 RESID 9 (S): CB 62.875 62.875 61.074 1.801 RESID 9 (S): H 8.225 8.225 7.574 0.651 RESID 10 (C): N 121.827 121.827 118.055 3.772 RESID 10 (C): HA 4.788 4.788 4.324 0.464 RESID 10 (C): CA 54.408 54.408 57.617 -3.209 RESID 10 (C): CB 39.874 39.874 27.305 12.569 RESID 10 (C): H 8.335 8.335 8.055 0.280 RESID 11 (F): N 127.041 127.041 122.823 4.218 RESID 11 (F): HA 4.748 4.748 4.483 0.265 RESID 11 (F): CA 56.169 56.169 56.979 -0.810 RESID 11 (F): CB 39.898 39.898 38.744 1.154 RESID 11 (F): H 8.940 8.940 8.434 0.506 RESID 12 (P): HA 4.759 4.759 4.477 0.282 RESID 12 (P): CA 63.351 63.351 62.788 0.563 RESID 12 (P): CB 29.185 29.185 33.101 -3.916 N HA C CA CB H RESID 3 (P): ----- 0.018 ----- 0.430 0.449 ----- RESID 4 (C): -3.300 0.274 ----- -3.988 14.875 0.267 RESID 5 (Y): -3.770 -0.070 ----- 2.021 0.336 0.392 RESID 6 (T): -3.044 -0.244 ----- 0.876 -0.549 -0.478 RESID 7 (L): 0.244 -0.067 ----- -0.253 0.125 -0.072 RESID 8 (Q): 0.666 0.005 ----- 1.181 0.712 -0.042 RESID 9 (S): 1.192 0.333 ----- -1.017 1.801 0.651 RESID 10 (C): 3.772 0.464 ----- -3.209 12.569 0.280 RESID 11 (F): 4.218 0.265 ----- -0.810 1.154 0.506 RESID 12 (P): ----- 0.282 ----- 0.563 -3.916 ----- DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 9 Average Difference: 0.171 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 11 Average Difference: -0.115 +/- 0.218 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: 1.776 ppm Count: 11 Average Difference: 0.378 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 6.044 ppm Count: 11 Average Difference: -2.393 +/- 5.821 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 9 Average Difference: -0.138 +/- 0.373 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.706 -1.436 RESID 2 (R): HA 4.639 4.639 4.759 -0.120 RESID 2 (R): CA 54.571 54.571 53.293 1.278 RESID 2 (R): CB 28.854 28.854 30.510 -1.656 RESID 2 (R): H 7.878 7.878 7.796 0.082 RESID 3 (P): HA 4.208 4.208 4.248 -0.040 RESID 3 (P): CA 63.333 63.333 62.895 0.438 RESID 3 (P): CB 31.918 31.918 31.786 0.132 RESID 4 (C): N 121.206 121.206 124.684 -3.478 RESID 4 (C): HA 4.743 4.743 4.559 0.184 RESID 4 (C): CA 53.972 53.972 57.904 -3.932 RESID 4 (C): CB 41.267 41.267 26.899 14.368 RESID 4 (C): H 8.565 8.565 8.034 0.531 RESID 5 (Y): N 124.390 124.390 127.335 -2.945 RESID 5 (Y): HA 4.689 4.689 4.702 -0.013 RESID 5 (Y): CA 58.247 58.247 57.413 0.834 RESID 5 (Y): CB 38.960 38.960 40.078 -1.118 RESID 5 (Y): H 8.852 8.852 8.544 0.308 RESID 6 (T): N 111.964 111.964 115.552 -3.588 RESID 6 (T): HA 4.425 4.425 4.524 -0.099 RESID 6 (T): CA 60.849 60.849 60.683 0.166 RESID 6 (T): CB 70.175 70.175 70.343 -0.168 RESID 6 (T): H 7.853 7.853 8.342 -0.489 RESID 7 (L): N 121.124 121.124 120.762 0.362 RESID 7 (L): HA 4.124 4.124 4.235 -0.111 RESID 7 (L): CA 56.783 56.783 57.080 -0.297 RESID 7 (L): CB 41.288 41.288 42.101 -0.813 RESID 7 (L): H 8.478 8.478 8.460 0.018 RESID 8 (Q): N 117.241 117.241 116.855 0.386 RESID 8 (Q): HA 4.346 4.346 4.393 -0.047 RESID 8 (Q): CA 56.032 56.032 54.817 1.215 RESID 8 (Q): CB 29.356 29.356 28.248 1.108 RESID 8 (Q): H 8.181 8.181 8.212 -0.031 RESID 9 (S): N 115.119 115.119 112.470 2.649 RESID 9 (S): HA 4.342 4.342 4.045 0.297 RESID 9 (S): CA 57.892 57.892 58.638 -0.746 RESID 9 (S): CB 62.875 62.875 61.306 1.569 RESID 9 (S): H 8.225 8.225 7.825 0.400 RESID 10 (C): N 121.827 121.827 121.164 0.663 RESID 10 (C): HA 4.788 4.788 4.436 0.352 RESID 10 (C): CA 54.408 54.408 60.344 -5.936 RESID 10 (C): CB 39.874 39.874 28.362 11.512 RESID 10 (C): H 8.335 8.335 7.761 0.574 RESID 11 (F): N 127.041 127.041 124.791 2.250 RESID 11 (F): HA 4.748 4.748 4.664 0.084 RESID 11 (F): CA 56.169 56.169 55.787 0.382 RESID 11 (F): CB 39.898 39.898 39.236 0.662 RESID 11 (F): H 8.940 8.940 8.611 0.329 RESID 12 (P): HA 4.759 4.759 4.681 0.078 RESID 12 (P): CA 63.351 63.351 62.756 0.595 RESID 12 (P): CB 29.185 29.185 32.754 -3.569 N HA C CA CB H RESID 3 (P): ----- -0.040 ----- 0.438 0.132 ----- RESID 4 (C): -3.478 0.184 ----- -3.932 14.368 0.531 RESID 5 (Y): -2.945 -0.013 ----- 0.834 -1.118 0.308 RESID 6 (T): -3.588 -0.099 ----- 0.166 -0.168 -0.489 RESID 7 (L): 0.362 -0.111 ----- -0.297 -0.813 0.018 RESID 8 (Q): 0.386 -0.047 ----- 1.215 1.108 -0.031 RESID 9 (S): 2.649 0.297 ----- -0.746 1.569 0.400 RESID 10 (C): 0.663 0.352 ----- -5.936 11.512 0.574 RESID 11 (F): 2.250 0.084 ----- 0.382 0.662 0.329 RESID 12 (P): ----- 0.078 ----- 0.595 -3.569 ----- DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 9 Average Difference: 0.571 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 11 Average Difference: -0.051 +/- 0.165 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: 2.254 ppm Count: 11 Average Difference: 0.546 +/- 2.293 ppm DATA CS_STAT_INFO CB RMS: 5.725 ppm Count: 11 Average Difference: -2.003 +/- 5.625 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 9 Average Difference: -0.191 +/- 0.334 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.894 -1.624 RESID 2 (R): HA 4.639 4.639 4.779 -0.140 RESID 2 (R): CA 54.571 54.571 52.893 1.678 RESID 2 (R): CB 28.854 28.854 29.862 -1.008 RESID 2 (R): H 7.878 7.878 7.844 0.034 RESID 3 (P): HA 4.208 4.208 4.442 -0.234 RESID 3 (P): CA 63.333 63.333 62.845 0.488 RESID 3 (P): CB 31.918 31.918 32.187 -0.269 RESID 4 (C): N 121.206 121.206 120.512 0.694 RESID 4 (C): HA 4.743 4.743 4.497 0.246 RESID 4 (C): CA 53.972 53.972 56.909 -2.937 RESID 4 (C): CB 41.267 41.267 29.864 11.403 RESID 4 (C): H 8.565 8.565 8.187 0.378 RESID 5 (Y): N 124.390 124.390 123.050 1.340 RESID 5 (Y): HA 4.689 4.689 4.836 -0.147 RESID 5 (Y): CA 58.247 58.247 57.528 0.719 RESID 5 (Y): CB 38.960 38.960 38.301 0.659 RESID 5 (Y): H 8.852 8.852 8.291 0.561 RESID 6 (T): N 111.964 111.964 114.799 -2.835 RESID 6 (T): HA 4.425 4.425 4.600 -0.175 RESID 6 (T): CA 60.849 60.849 60.764 0.085 RESID 6 (T): CB 70.175 70.175 71.064 -0.889 RESID 6 (T): H 7.853 7.853 8.241 -0.388 RESID 7 (L): N 121.124 121.124 121.059 0.065 RESID 7 (L): HA 4.124 4.124 4.358 -0.234 RESID 7 (L): CA 56.783 56.783 56.103 0.680 RESID 7 (L): CB 41.288 41.288 42.353 -1.065 RESID 7 (L): H 8.478 8.478 8.473 0.005 RESID 8 (Q): N 117.241 117.241 118.342 -1.101 RESID 8 (Q): HA 4.346 4.346 4.375 -0.029 RESID 8 (Q): CA 56.032 56.032 55.239 0.793 RESID 8 (Q): CB 29.356 29.356 28.507 0.849 RESID 8 (Q): H 8.181 8.181 8.184 -0.003 RESID 9 (S): N 115.119 115.119 113.121 1.998 RESID 9 (S): HA 4.342 4.342 3.968 0.374 RESID 9 (S): CA 57.892 57.892 58.610 -0.718 RESID 9 (S): CB 62.875 62.875 62.281 0.594 RESID 9 (S): H 8.225 8.225 7.685 0.540 RESID 10 (C): N 121.827 121.827 123.262 -1.435 RESID 10 (C): HA 4.788 4.788 4.520 0.268 RESID 10 (C): CA 54.408 54.408 57.883 -3.475 RESID 10 (C): CB 39.874 39.874 28.964 10.910 RESID 10 (C): H 8.335 8.335 7.885 0.450 RESID 11 (F): N 127.041 127.041 125.610 1.431 RESID 11 (F): HA 4.748 4.748 4.733 0.015 RESID 11 (F): CA 56.169 56.169 55.073 1.096 RESID 11 (F): CB 39.898 39.898 38.786 1.112 RESID 11 (F): H 8.940 8.940 8.421 0.519 RESID 12 (P): HA 4.759 4.759 4.499 0.260 RESID 12 (P): CA 63.351 63.351 62.763 0.588 RESID 12 (P): CB 29.185 29.185 32.456 -3.271 N HA C CA CB H RESID 3 (P): ----- -0.234 ----- 0.488 -0.269 ----- RESID 4 (C): 0.694 0.246 ----- -2.937 11.403 0.378 RESID 5 (Y): 1.340 -0.147 ----- 0.719 0.659 0.561 RESID 6 (T): -2.835 -0.175 ----- 0.085 -0.889 -0.388 RESID 7 (L): 0.065 -0.234 ----- 0.680 -1.065 0.005 RESID 8 (Q): -1.101 -0.029 ----- 0.793 0.849 -0.003 RESID 9 (S): 1.998 0.374 ----- -0.718 0.594 0.540 RESID 10 (C): -1.435 0.268 ----- -3.475 10.910 0.450 RESID 11 (F): 1.431 0.015 ----- 1.096 1.112 0.519 RESID 12 (P): ----- 0.260 ----- 0.588 -3.271 ----- DATA CS_STAT_INFO N RMS: 1.573 ppm Count: 9 Average Difference: 0.163 +/- 1.659 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 11 Average Difference: -0.019 +/- 0.228 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: 1.579 ppm Count: 11 Average Difference: 0.091 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 4.913 ppm Count: 11 Average Difference: -1.729 +/- 4.823 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 9 Average Difference: -0.233 +/- 0.332 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.811 -1.541 RESID 2 (R): HA 4.639 4.639 4.726 -0.087 RESID 2 (R): CA 54.571 54.571 54.351 0.220 RESID 2 (R): CB 28.854 28.854 30.240 -1.386 RESID 2 (R): H 7.878 7.878 8.064 -0.186 RESID 3 (P): HA 4.208 4.208 4.340 -0.132 RESID 3 (P): CA 63.333 63.333 63.150 0.183 RESID 3 (P): CB 31.918 31.918 31.968 -0.050 RESID 4 (C): N 121.206 121.206 124.890 -3.684 RESID 4 (C): HA 4.743 4.743 4.634 0.109 RESID 4 (C): CA 53.972 53.972 57.893 -3.921 RESID 4 (C): CB 41.267 41.267 26.640 14.627 RESID 4 (C): H 8.565 8.565 8.206 0.359 RESID 5 (Y): N 124.390 124.390 128.376 -3.986 RESID 5 (Y): HA 4.689 4.689 4.733 -0.044 RESID 5 (Y): CA 58.247 58.247 57.656 0.591 RESID 5 (Y): CB 38.960 38.960 38.996 -0.036 RESID 5 (Y): H 8.852 8.852 8.665 0.187 RESID 6 (T): N 111.964 111.964 114.986 -3.022 RESID 6 (T): HA 4.425 4.425 4.699 -0.274 RESID 6 (T): CA 60.849 60.849 59.990 0.859 RESID 6 (T): CB 70.175 70.175 70.769 -0.594 RESID 6 (T): H 7.853 7.853 8.227 -0.374 RESID 7 (L): N 121.124 121.124 121.056 0.068 RESID 7 (L): HA 4.124 4.124 4.163 -0.039 RESID 7 (L): CA 56.783 56.783 56.958 -0.175 RESID 7 (L): CB 41.288 41.288 41.917 -0.629 RESID 7 (L): H 8.478 8.478 8.567 -0.089 RESID 8 (Q): N 117.241 117.241 116.818 0.423 RESID 8 (Q): HA 4.346 4.346 4.465 -0.119 RESID 8 (Q): CA 56.032 56.032 55.056 0.976 RESID 8 (Q): CB 29.356 29.356 28.472 0.884 RESID 8 (Q): H 8.181 8.181 8.191 -0.010 RESID 9 (S): N 115.119 115.119 112.892 2.227 RESID 9 (S): HA 4.342 4.342 4.012 0.330 RESID 9 (S): CA 57.892 57.892 58.814 -0.922 RESID 9 (S): CB 62.875 62.875 60.991 1.884 RESID 9 (S): H 8.225 8.225 7.695 0.530 RESID 10 (C): N 121.827 121.827 118.463 3.364 RESID 10 (C): HA 4.788 4.788 4.505 0.283 RESID 10 (C): CA 54.408 54.408 58.775 -4.367 RESID 10 (C): CB 39.874 39.874 27.440 12.434 RESID 10 (C): H 8.335 8.335 7.792 0.543 RESID 11 (F): N 127.041 127.041 123.331 3.710 RESID 11 (F): HA 4.748 4.748 4.448 0.300 RESID 11 (F): CA 56.169 56.169 56.203 -0.034 RESID 11 (F): CB 39.898 39.898 38.584 1.314 RESID 11 (F): H 8.940 8.940 8.543 0.397 RESID 12 (P): HA 4.759 4.759 4.480 0.279 RESID 12 (P): CA 63.351 63.351 62.734 0.617 RESID 12 (P): CB 29.185 29.185 33.264 -4.079 N HA C CA CB H RESID 3 (P): ----- -0.132 ----- 0.183 -0.050 ----- RESID 4 (C): -3.684 0.109 ----- -3.921 14.627 0.359 RESID 5 (Y): -3.986 -0.044 ----- 0.591 -0.036 0.187 RESID 6 (T): -3.022 -0.274 ----- 0.859 -0.594 -0.374 RESID 7 (L): 0.068 -0.039 ----- -0.175 -0.629 -0.089 RESID 8 (Q): 0.423 -0.119 ----- 0.976 0.884 -0.010 RESID 9 (S): 2.227 0.330 ----- -0.922 1.884 0.530 RESID 10 (C): 3.364 0.283 ----- -4.367 12.434 0.543 RESID 11 (F): 3.710 0.300 ----- -0.034 1.314 0.397 RESID 12 (P): ----- 0.279 ----- 0.617 -4.079 ----- DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 9 Average Difference: 0.271 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 11 Average Difference: -0.055 +/- 0.213 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: 1.854 ppm Count: 11 Average Difference: 0.543 +/- 1.860 ppm DATA CS_STAT_INFO CB RMS: 5.984 ppm Count: 11 Average Difference: -2.215 +/- 5.830 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 9 Average Difference: -0.151 +/- 0.331 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.944 -1.674 RESID 2 (R): HA 4.639 4.639 4.833 -0.194 RESID 2 (R): CA 54.571 54.571 53.448 1.123 RESID 2 (R): CB 28.854 28.854 30.540 -1.686 RESID 2 (R): H 7.878 7.878 8.209 -0.331 RESID 3 (P): HA 4.208 4.208 4.570 -0.362 RESID 3 (P): CA 63.333 63.333 62.821 0.512 RESID 3 (P): CB 31.918 31.918 32.408 -0.490 RESID 4 (C): N 121.206 121.206 123.782 -2.576 RESID 4 (C): HA 4.743 4.743 4.873 -0.130 RESID 4 (C): CA 53.972 53.972 57.910 -3.938 RESID 4 (C): CB 41.267 41.267 26.363 14.904 RESID 4 (C): H 8.565 8.565 8.633 -0.068 RESID 5 (Y): N 124.390 124.390 129.194 -4.804 RESID 5 (Y): HA 4.689 4.689 4.699 -0.010 RESID 5 (Y): CA 58.247 58.247 57.648 0.599 RESID 5 (Y): CB 38.960 38.960 38.101 0.859 RESID 5 (Y): H 8.852 8.852 8.917 -0.065 RESID 6 (T): N 111.964 111.964 114.978 -3.014 RESID 6 (T): HA 4.425 4.425 4.536 -0.111 RESID 6 (T): CA 60.849 60.849 61.135 -0.286 RESID 6 (T): CB 70.175 70.175 71.138 -0.963 RESID 6 (T): H 7.853 7.853 8.360 -0.507 RESID 7 (L): N 121.124 121.124 121.765 -0.641 RESID 7 (L): HA 4.124 4.124 4.069 0.055 RESID 7 (L): CA 56.783 56.783 57.371 -0.588 RESID 7 (L): CB 41.288 41.288 42.086 -0.798 RESID 7 (L): H 8.478 8.478 8.574 -0.096 RESID 8 (Q): N 117.241 117.241 116.256 0.985 RESID 8 (Q): HA 4.346 4.346 4.202 0.144 RESID 8 (Q): CA 56.032 56.032 55.769 0.263 RESID 8 (Q): CB 29.356 29.356 29.126 0.230 RESID 8 (Q): H 8.181 8.181 8.007 0.174 RESID 9 (S): N 115.119 115.119 114.716 0.403 RESID 9 (S): HA 4.342 4.342 4.044 0.298 RESID 9 (S): CA 57.892 57.892 58.206 -0.314 RESID 9 (S): CB 62.875 62.875 61.684 1.191 RESID 9 (S): H 8.225 8.225 7.959 0.266 RESID 10 (C): N 121.827 121.827 119.514 2.313 RESID 10 (C): HA 4.788 4.788 4.458 0.330 RESID 10 (C): CA 54.408 54.408 57.709 -3.301 RESID 10 (C): CB 39.874 39.874 27.407 12.467 RESID 10 (C): H 8.335 8.335 7.845 0.490 RESID 11 (F): N 127.041 127.041 122.156 4.885 RESID 11 (F): HA 4.748 4.748 4.407 0.341 RESID 11 (F): CA 56.169 56.169 57.493 -1.324 RESID 11 (F): CB 39.898 39.898 38.958 0.940 RESID 11 (F): H 8.940 8.940 8.649 0.291 RESID 12 (P): HA 4.759 4.759 4.561 0.198 RESID 12 (P): CA 63.351 63.351 62.972 0.379 RESID 12 (P): CB 29.185 29.185 32.894 -3.709 N HA C CA CB H RESID 3 (P): ----- -0.362 ----- 0.512 -0.490 ----- RESID 4 (C): -2.576 -0.130 ----- -3.938 14.904 -0.068 RESID 5 (Y): -4.804 -0.010 ----- 0.599 0.859 -0.065 RESID 6 (T): -3.014 -0.111 ----- -0.286 -0.963 -0.507 RESID 7 (L): -0.641 0.055 ----- -0.588 -0.798 -0.096 RESID 8 (Q): 0.985 0.144 ----- 0.263 0.230 0.174 RESID 9 (S): 0.403 0.298 ----- -0.314 1.191 0.266 RESID 10 (C): 2.313 0.330 ----- -3.301 12.467 0.490 RESID 11 (F): 4.885 0.341 ----- -1.324 0.940 0.291 RESID 12 (P): ----- 0.198 ----- 0.379 -3.709 ----- DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 9 Average Difference: 0.458 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 11 Average Difference: -0.051 +/- 0.234 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: 1.673 ppm Count: 11 Average Difference: 0.625 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 6.023 ppm Count: 11 Average Difference: -2.086 +/- 5.926 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 9 Average Difference: -0.017 +/- 0.318 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.901 -1.631 RESID 2 (R): HA 4.639 4.639 4.818 -0.179 RESID 2 (R): CA 54.571 54.571 53.128 1.443 RESID 2 (R): CB 28.854 28.854 30.077 -1.223 RESID 2 (R): H 7.878 7.878 8.202 -0.324 RESID 3 (P): HA 4.208 4.208 4.317 -0.109 RESID 3 (P): CA 63.333 63.333 62.434 0.899 RESID 3 (P): CB 31.918 31.918 31.848 0.070 RESID 4 (C): N 121.206 121.206 123.495 -2.289 RESID 4 (C): HA 4.743 4.743 4.630 0.113 RESID 4 (C): CA 53.972 53.972 57.541 -3.569 RESID 4 (C): CB 41.267 41.267 26.227 15.040 RESID 4 (C): H 8.565 8.565 8.303 0.262 RESID 5 (Y): N 124.390 124.390 128.823 -4.433 RESID 5 (Y): HA 4.689 4.689 4.705 -0.016 RESID 5 (Y): CA 58.247 58.247 56.450 1.797 RESID 5 (Y): CB 38.960 38.960 37.582 1.378 RESID 5 (Y): H 8.852 8.852 8.488 0.364 RESID 6 (T): N 111.964 111.964 114.826 -2.862 RESID 6 (T): HA 4.425 4.425 4.516 -0.091 RESID 6 (T): CA 60.849 60.849 61.134 -0.285 RESID 6 (T): CB 70.175 70.175 70.982 -0.807 RESID 6 (T): H 7.853 7.853 8.367 -0.514 RESID 7 (L): N 121.124 121.124 120.807 0.317 RESID 7 (L): HA 4.124 4.124 4.118 0.006 RESID 7 (L): CA 56.783 56.783 57.226 -0.443 RESID 7 (L): CB 41.288 41.288 42.295 -1.007 RESID 7 (L): H 8.478 8.478 8.349 0.129 RESID 8 (Q): N 117.241 117.241 116.175 1.066 RESID 8 (Q): HA 4.346 4.346 4.235 0.111 RESID 8 (Q): CA 56.032 56.032 55.938 0.094 RESID 8 (Q): CB 29.356 29.356 28.836 0.520 RESID 8 (Q): H 8.181 8.181 8.163 0.018 RESID 9 (S): N 115.119 115.119 113.842 1.277 RESID 9 (S): HA 4.342 4.342 4.073 0.269 RESID 9 (S): CA 57.892 57.892 58.110 -0.218 RESID 9 (S): CB 62.875 62.875 61.661 1.214 RESID 9 (S): H 8.225 8.225 7.880 0.345 RESID 10 (C): N 121.827 121.827 118.348 3.479 RESID 10 (C): HA 4.788 4.788 4.451 0.337 RESID 10 (C): CA 54.408 54.408 57.942 -3.534 RESID 10 (C): CB 39.874 39.874 27.747 12.127 RESID 10 (C): H 8.335 8.335 7.888 0.447 RESID 11 (F): N 127.041 127.041 122.235 4.806 RESID 11 (F): HA 4.748 4.748 4.419 0.329 RESID 11 (F): CA 56.169 56.169 57.477 -1.308 RESID 11 (F): CB 39.898 39.898 38.923 0.975 RESID 11 (F): H 8.940 8.940 8.664 0.276 RESID 12 (P): HA 4.759 4.759 4.450 0.309 RESID 12 (P): CA 63.351 63.351 62.868 0.483 RESID 12 (P): CB 29.185 29.185 32.783 -3.598 N HA C CA CB H RESID 3 (P): ----- -0.109 ----- 0.899 0.070 ----- RESID 4 (C): -2.289 0.113 ----- -3.569 15.040 0.262 RESID 5 (Y): -4.433 -0.016 ----- 1.797 1.378 0.364 RESID 6 (T): -2.862 -0.091 ----- -0.285 -0.807 -0.514 RESID 7 (L): 0.317 0.006 ----- -0.443 -1.007 0.129 RESID 8 (Q): 1.066 0.111 ----- 0.094 0.520 0.018 RESID 9 (S): 1.277 0.269 ----- -0.218 1.214 0.345 RESID 10 (C): 3.479 0.337 ----- -3.534 12.127 0.447 RESID 11 (F): 4.806 0.329 ----- -1.308 0.975 0.276 RESID 12 (P): ----- 0.309 ----- 0.483 -3.598 ----- DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 9 Average Difference: 0.030 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 11 Average Difference: -0.098 +/- 0.190 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: 1.748 ppm Count: 11 Average Difference: 0.422 +/- 1.779 ppm DATA CS_STAT_INFO CB RMS: 5.985 ppm Count: 11 Average Difference: -2.244 +/- 5.819 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 9 Average Difference: -0.111 +/- 0.330 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.962 -1.692 RESID 2 (R): HA 4.639 4.639 4.854 -0.215 RESID 2 (R): CA 54.571 54.571 53.026 1.546 RESID 2 (R): CB 28.854 28.854 30.177 -1.323 RESID 2 (R): H 7.878 7.878 8.084 -0.206 RESID 3 (P): HA 4.208 4.208 4.448 -0.240 RESID 3 (P): CA 63.333 63.333 62.724 0.609 RESID 3 (P): CB 31.918 31.918 32.241 -0.323 RESID 4 (C): N 121.206 121.206 118.180 3.026 RESID 4 (C): HA 4.743 4.743 4.651 0.092 RESID 4 (C): CA 53.972 53.972 57.135 -3.163 RESID 4 (C): CB 41.267 41.267 29.210 12.057 RESID 4 (C): H 8.565 8.565 8.311 0.254 RESID 5 (Y): N 124.390 124.390 124.975 -0.585 RESID 5 (Y): HA 4.689 4.689 4.649 0.040 RESID 5 (Y): CA 58.247 58.247 58.381 -0.134 RESID 5 (Y): CB 38.960 38.960 37.499 1.461 RESID 5 (Y): H 8.852 8.852 8.466 0.386 RESID 6 (T): N 111.964 111.964 116.179 -4.215 RESID 6 (T): HA 4.425 4.425 4.555 -0.130 RESID 6 (T): CA 60.849 60.849 61.111 -0.262 RESID 6 (T): CB 70.175 70.175 70.656 -0.481 RESID 6 (T): H 7.853 7.853 8.394 -0.541 RESID 7 (L): N 121.124 121.124 121.695 -0.571 RESID 7 (L): HA 4.124 4.124 4.371 -0.247 RESID 7 (L): CA 56.783 56.783 56.791 -0.008 RESID 7 (L): CB 41.288 41.288 42.038 -0.750 RESID 7 (L): H 8.478 8.478 8.285 0.193 RESID 8 (Q): N 117.241 117.241 117.885 -0.644 RESID 8 (Q): HA 4.346 4.346 4.315 0.031 RESID 8 (Q): CA 56.032 56.032 56.068 -0.036 RESID 8 (Q): CB 29.356 29.356 29.208 0.148 RESID 8 (Q): H 8.181 8.181 8.280 -0.099 RESID 9 (S): N 115.119 115.119 114.385 0.734 RESID 9 (S): HA 4.342 4.342 4.138 0.204 RESID 9 (S): CA 57.892 57.892 58.347 -0.455 RESID 9 (S): CB 62.875 62.875 61.681 1.194 RESID 9 (S): H 8.225 8.225 7.944 0.281 RESID 10 (C): N 121.827 121.827 120.379 1.448 RESID 10 (C): HA 4.788 4.788 4.558 0.230 RESID 10 (C): CA 54.408 54.408 57.442 -3.034 RESID 10 (C): CB 39.874 39.874 27.224 12.650 RESID 10 (C): H 8.335 8.335 7.842 0.493 RESID 11 (F): N 127.041 127.041 122.874 4.167 RESID 11 (F): HA 4.748 4.748 4.337 0.411 RESID 11 (F): CA 56.169 56.169 57.219 -1.050 RESID 11 (F): CB 39.898 39.898 38.666 1.232 RESID 11 (F): H 8.940 8.940 8.656 0.284 RESID 12 (P): HA 4.759 4.759 4.405 0.354 RESID 12 (P): CA 63.351 63.351 63.033 0.318 RESID 12 (P): CB 29.185 29.185 32.337 -3.152 N HA C CA CB H RESID 3 (P): ----- -0.240 ----- 0.609 -0.323 ----- RESID 4 (C): 3.026 0.092 ----- -3.163 12.057 0.254 RESID 5 (Y): -0.585 0.040 ----- -0.134 1.461 0.386 RESID 6 (T): -4.215 -0.130 ----- -0.262 -0.481 -0.541 RESID 7 (L): -0.571 -0.247 ----- -0.008 -0.750 0.193 RESID 8 (Q): -0.644 0.031 ----- -0.036 0.148 -0.099 RESID 9 (S): 0.734 0.204 ----- -0.455 1.194 0.281 RESID 10 (C): 1.448 0.230 ----- -3.034 12.650 0.493 RESID 11 (F): 4.167 0.411 ----- -1.050 1.232 0.284 RESID 12 (P): ----- 0.354 ----- 0.318 -3.152 ----- DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 9 Average Difference: -0.185 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 11 Average Difference: -0.048 +/- 0.236 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: 1.460 ppm Count: 11 Average Difference: 0.515 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 5.419 ppm Count: 11 Average Difference: -2.065 +/- 5.255 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 9 Average Difference: -0.116 +/- 0.331 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.860 -1.590 RESID 2 (R): HA 4.639 4.639 4.728 -0.089 RESID 2 (R): CA 54.571 54.571 53.356 1.215 RESID 2 (R): CB 28.854 28.854 30.363 -1.508 RESID 2 (R): H 7.878 7.878 7.957 -0.079 RESID 3 (P): HA 4.208 4.208 4.246 -0.038 RESID 3 (P): CA 63.333 63.333 62.982 0.351 RESID 3 (P): CB 31.918 31.918 31.746 0.172 RESID 4 (C): N 121.206 121.206 124.086 -2.880 RESID 4 (C): HA 4.743 4.743 4.486 0.257 RESID 4 (C): CA 53.972 53.972 58.021 -4.049 RESID 4 (C): CB 41.267 41.267 27.303 13.963 RESID 4 (C): H 8.565 8.565 7.974 0.591 RESID 5 (Y): N 124.390 124.390 126.719 -2.329 RESID 5 (Y): HA 4.689 4.689 4.739 -0.050 RESID 5 (Y): CA 58.247 58.247 56.416 1.831 RESID 5 (Y): CB 38.960 38.960 39.502 -0.542 RESID 5 (Y): H 8.852 8.852 8.372 0.480 RESID 6 (T): N 111.964 111.964 114.923 -2.959 RESID 6 (T): HA 4.425 4.425 4.655 -0.230 RESID 6 (T): CA 60.849 60.849 60.141 0.708 RESID 6 (T): CB 70.175 70.175 70.572 -0.397 RESID 6 (T): H 7.853 7.853 8.339 -0.486 RESID 7 (L): N 121.124 121.124 121.250 -0.126 RESID 7 (L): HA 4.124 4.124 4.290 -0.166 RESID 7 (L): CA 56.783 56.783 56.997 -0.214 RESID 7 (L): CB 41.288 41.288 41.326 -0.038 RESID 7 (L): H 8.478 8.478 8.532 -0.054 RESID 8 (Q): N 117.241 117.241 116.915 0.326 RESID 8 (Q): HA 4.346 4.346 4.411 -0.065 RESID 8 (Q): CA 56.032 56.032 54.593 1.439 RESID 8 (Q): CB 29.356 29.356 28.104 1.252 RESID 8 (Q): H 8.181 8.181 8.129 0.052 RESID 9 (S): N 115.119 115.119 114.645 0.474 RESID 9 (S): HA 4.342 4.342 3.972 0.370 RESID 9 (S): CA 57.892 57.892 58.834 -0.942 RESID 9 (S): CB 62.875 62.875 62.392 0.483 RESID 9 (S): H 8.225 8.225 7.529 0.696 RESID 10 (C): N 121.827 121.827 124.280 -2.453 RESID 10 (C): HA 4.788 4.788 4.381 0.407 RESID 10 (C): CA 54.408 54.408 58.858 -4.450 RESID 10 (C): CB 39.874 39.874 28.523 11.351 RESID 10 (C): H 8.335 8.335 7.875 0.460 RESID 11 (F): N 127.041 127.041 124.501 2.540 RESID 11 (F): HA 4.748 4.748 4.682 0.066 RESID 11 (F): CA 56.169 56.169 55.528 0.641 RESID 11 (F): CB 39.898 39.898 39.126 0.772 RESID 11 (F): H 8.940 8.940 8.326 0.614 RESID 12 (P): HA 4.759 4.759 4.514 0.245 RESID 12 (P): CA 63.351 63.351 62.712 0.639 RESID 12 (P): CB 29.185 29.185 32.659 -3.474 N HA C CA CB H RESID 2 (R): -1.590 -0.089 ----- 1.215 -1.508 -0.079 RESID 3 (P): ----- -0.038 ----- 0.351 0.172 ----- RESID 4 (C): -2.880 0.257 ----- -4.049 13.963 0.591 RESID 5 (Y): -2.329 -0.050 ----- 1.831 -0.542 0.480 RESID 6 (T): -2.959 -0.230 ----- 0.708 -0.397 -0.486 RESID 7 (L): -0.126 -0.166 ----- -0.214 -0.038 -0.054 RESID 8 (Q): 0.326 -0.065 ----- 1.439 1.252 0.052 RESID 9 (S): 0.474 0.370 ----- -0.942 0.483 0.696 RESID 10 (C): -2.453 0.407 ----- -4.450 11.351 0.460 RESID 11 (F): 2.540 0.066 ----- 0.641 0.772 0.614 RESID 12 (P): ----- 0.245 ----- 0.639 -3.474 ----- DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 9 Average Difference: 1.000 +/- 1.898 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 11 Average Difference: -0.064 +/- 0.220 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: 2.033 ppm Count: 11 Average Difference: 0.257 +/- 2.115 ppm DATA CS_STAT_INFO CB RMS: 5.568 ppm Count: 11 Average Difference: -2.003 +/- 5.449 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 9 Average Difference: -0.253 +/- 0.407 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.928 -1.658 RESID 2 (R): HA 4.639 4.639 4.846 -0.207 RESID 2 (R): CA 54.571 54.571 52.940 1.631 RESID 2 (R): CB 28.854 28.854 30.296 -1.442 RESID 2 (R): H 7.878 7.878 8.117 -0.239 RESID 3 (P): HA 4.208 4.208 4.400 -0.192 RESID 3 (P): CA 63.333 63.333 62.629 0.704 RESID 3 (P): CB 31.918 31.918 31.966 -0.048 RESID 4 (C): N 121.206 121.206 118.711 2.495 RESID 4 (C): HA 4.743 4.743 4.651 0.092 RESID 4 (C): CA 53.972 53.972 56.630 -2.658 RESID 4 (C): CB 41.267 41.267 26.522 14.745 RESID 4 (C): H 8.565 8.565 8.318 0.247 RESID 5 (Y): N 124.390 124.390 125.450 -1.060 RESID 5 (Y): HA 4.689 4.689 4.421 0.268 RESID 5 (Y): CA 58.247 58.247 59.203 -0.956 RESID 5 (Y): CB 38.960 38.960 37.446 1.514 RESID 5 (Y): H 8.852 8.852 8.160 0.692 RESID 6 (T): N 111.964 111.964 116.502 -4.538 RESID 6 (T): HA 4.425 4.425 4.590 -0.165 RESID 6 (T): CA 60.849 60.849 60.586 0.263 RESID 6 (T): CB 70.175 70.175 71.074 -0.899 RESID 6 (T): H 7.853 7.853 8.025 -0.172 RESID 7 (L): N 121.124 121.124 119.512 1.612 RESID 7 (L): HA 4.124 4.124 4.134 -0.010 RESID 7 (L): CA 56.783 56.783 57.397 -0.614 RESID 7 (L): CB 41.288 41.288 41.528 -0.240 RESID 7 (L): H 8.478 8.478 8.660 -0.182 RESID 8 (Q): N 117.241 117.241 117.875 -0.634 RESID 8 (Q): HA 4.346 4.346 4.172 0.174 RESID 8 (Q): CA 56.032 56.032 55.968 0.064 RESID 8 (Q): CB 29.356 29.356 28.774 0.582 RESID 8 (Q): H 8.181 8.181 7.980 0.201 RESID 9 (S): N 115.119 115.119 113.547 1.572 RESID 9 (S): HA 4.342 4.342 4.162 0.180 RESID 9 (S): CA 57.892 57.892 58.566 -0.674 RESID 9 (S): CB 62.875 62.875 61.291 1.583 RESID 9 (S): H 8.225 8.225 7.888 0.337 RESID 10 (C): N 121.827 121.827 117.521 4.306 RESID 10 (C): HA 4.788 4.788 4.550 0.238 RESID 10 (C): CA 54.408 54.408 57.305 -2.897 RESID 10 (C): CB 39.874 39.874 26.855 13.019 RESID 10 (C): H 8.335 8.335 7.597 0.738 RESID 11 (F): N 127.041 127.041 121.453 5.588 RESID 11 (F): HA 4.748 4.748 4.527 0.221 RESID 11 (F): CA 56.169 56.169 56.255 -0.086 RESID 11 (F): CB 39.898 39.898 38.491 1.407 RESID 11 (F): H 8.940 8.940 8.799 0.141 RESID 12 (P): HA 4.759 4.759 4.514 0.245 RESID 12 (P): CA 63.351 63.351 62.802 0.549 RESID 12 (P): CB 29.185 29.185 32.627 -3.442 N HA C CA CB H RESID 3 (P): ----- -0.192 ----- 0.704 -0.048 ----- RESID 4 (C): 2.495 0.092 ----- -2.658 14.745 0.247 RESID 5 (Y): -1.060 0.268 ----- -0.956 1.514 0.692 RESID 6 (T): -4.538 -0.165 ----- 0.263 -0.899 -0.172 RESID 7 (L): 1.612 -0.010 ----- -0.614 -0.240 -0.182 RESID 8 (Q): -0.634 0.174 ----- 0.064 0.582 0.201 RESID 9 (S): 1.572 0.180 ----- -0.674 1.583 0.337 RESID 10 (C): 4.306 0.238 ----- -2.897 13.019 0.738 RESID 11 (F): 5.588 0.221 ----- -0.086 1.407 0.141 RESID 12 (P): ----- 0.245 ----- 0.549 -3.442 ----- DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 9 Average Difference: -0.854 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 11 Average Difference: -0.077 +/- 0.187 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: 1.373 ppm Count: 11 Average Difference: 0.425 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 6.096 ppm Count: 11 Average Difference: -2.434 +/- 5.862 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 9 Average Difference: -0.196 +/- 0.359 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.917 -1.647 RESID 2 (R): HA 4.639 4.639 4.799 -0.160 RESID 2 (R): CA 54.571 54.571 53.128 1.443 RESID 2 (R): CB 28.854 28.854 30.779 -1.925 RESID 2 (R): H 7.878 7.878 8.111 -0.233 RESID 3 (P): HA 4.208 4.208 4.404 -0.196 RESID 3 (P): CA 63.333 63.333 62.640 0.693 RESID 3 (P): CB 31.918 31.918 31.992 -0.074 RESID 4 (C): N 121.206 121.206 119.011 2.195 RESID 4 (C): HA 4.743 4.743 4.707 0.036 RESID 4 (C): CA 53.972 53.972 56.622 -2.650 RESID 4 (C): CB 41.267 41.267 26.601 14.666 RESID 4 (C): H 8.565 8.565 8.299 0.266 RESID 5 (Y): N 124.390 124.390 124.774 -0.384 RESID 5 (Y): HA 4.689 4.689 4.414 0.275 RESID 5 (Y): CA 58.247 58.247 59.236 -0.989 RESID 5 (Y): CB 38.960 38.960 37.544 1.416 RESID 5 (Y): H 8.852 8.852 8.217 0.635 RESID 6 (T): N 111.964 111.964 116.251 -4.287 RESID 6 (T): HA 4.425 4.425 4.549 -0.124 RESID 6 (T): CA 60.849 60.849 60.828 0.021 RESID 6 (T): CB 70.175 70.175 70.960 -0.785 RESID 6 (T): H 7.853 7.853 8.144 -0.291 RESID 7 (L): N 121.124 121.124 122.354 -1.230 RESID 7 (L): HA 4.124 4.124 4.033 0.091 RESID 7 (L): CA 56.783 56.783 57.551 -0.768 RESID 7 (L): CB 41.288 41.288 41.689 -0.401 RESID 7 (L): H 8.478 8.478 8.768 -0.290 RESID 8 (Q): N 117.241 117.241 115.917 1.324 RESID 8 (Q): HA 4.346 4.346 4.151 0.195 RESID 8 (Q): CA 56.032 56.032 56.122 -0.090 RESID 8 (Q): CB 29.356 29.356 28.930 0.426 RESID 8 (Q): H 8.181 8.181 8.043 0.138 RESID 9 (S): N 115.119 115.119 113.711 1.408 RESID 9 (S): HA 4.342 4.342 4.103 0.239 RESID 9 (S): CA 57.892 57.892 58.207 -0.315 RESID 9 (S): CB 62.875 62.875 61.383 1.492 RESID 9 (S): H 8.225 8.225 7.944 0.281 RESID 10 (C): N 121.827 121.827 117.984 3.843 RESID 10 (C): HA 4.788 4.788 4.432 0.356 RESID 10 (C): CA 54.408 54.408 57.511 -3.103 RESID 10 (C): CB 39.874 39.874 26.669 13.205 RESID 10 (C): H 8.335 8.335 7.674 0.661 RESID 11 (F): N 127.041 127.041 121.545 5.496 RESID 11 (F): HA 4.748 4.748 4.507 0.241 RESID 11 (F): CA 56.169 56.169 56.766 -0.597 RESID 11 (F): CB 39.898 39.898 38.781 1.117 RESID 11 (F): H 8.940 8.940 8.637 0.303 RESID 12 (P): HA 4.759 4.759 4.520 0.239 RESID 12 (P): CA 63.351 63.351 62.933 0.418 RESID 12 (P): CB 29.185 29.185 32.550 -3.365 N HA C CA CB H RESID 3 (P): ----- -0.196 ----- 0.693 -0.074 ----- RESID 4 (C): 2.195 0.036 ----- -2.650 14.666 0.266 RESID 5 (Y): -0.384 0.275 ----- -0.989 1.416 0.635 RESID 6 (T): -4.287 -0.124 ----- 0.021 -0.785 -0.291 RESID 7 (L): -1.230 0.091 ----- -0.768 -0.401 -0.290 RESID 8 (Q): 1.324 0.195 ----- -0.090 0.426 0.138 RESID 9 (S): 1.408 0.239 ----- -0.315 1.492 0.281 RESID 10 (C): 3.843 0.356 ----- -3.103 13.205 0.661 RESID 11 (F): 5.496 0.241 ----- -0.597 1.117 0.303 RESID 12 (P): ----- 0.239 ----- 0.418 -3.365 ----- DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 9 Average Difference: -0.746 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 11 Average Difference: -0.108 +/- 0.193 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: 1.395 ppm Count: 11 Average Difference: 0.540 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 6.112 ppm Count: 11 Average Difference: -2.343 +/- 5.921 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 9 Average Difference: -0.163 +/- 0.368 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.963 -1.693 RESID 2 (R): HA 4.639 4.639 4.881 -0.242 RESID 2 (R): CA 54.571 54.571 52.993 1.578 RESID 2 (R): CB 28.854 28.854 30.286 -1.432 RESID 2 (R): H 7.878 7.878 8.157 -0.279 RESID 3 (P): HA 4.208 4.208 4.450 -0.242 RESID 3 (P): CA 63.333 63.333 62.706 0.627 RESID 3 (P): CB 31.918 31.918 31.992 -0.074 RESID 4 (C): N 121.206 121.206 118.733 2.473 RESID 4 (C): HA 4.743 4.743 4.807 -0.064 RESID 4 (C): CA 53.972 53.972 56.768 -2.796 RESID 4 (C): CB 41.267 41.267 26.573 14.694 RESID 4 (C): H 8.565 8.565 8.372 0.193 RESID 5 (Y): N 124.390 124.390 125.526 -1.136 RESID 5 (Y): HA 4.689 4.689 4.390 0.299 RESID 5 (Y): CA 58.247 58.247 59.735 -1.488 RESID 5 (Y): CB 38.960 38.960 37.975 0.985 RESID 5 (Y): H 8.852 8.852 8.706 0.146 RESID 6 (T): N 111.964 111.964 116.515 -4.551 RESID 6 (T): HA 4.425 4.425 4.508 -0.083 RESID 6 (T): CA 60.849 60.849 60.944 -0.095 RESID 6 (T): CB 70.175 70.175 70.574 -0.399 RESID 6 (T): H 7.853 7.853 8.030 -0.177 RESID 7 (L): N 121.124 121.124 122.062 -0.938 RESID 7 (L): HA 4.124 4.124 4.109 0.015 RESID 7 (L): CA 56.783 56.783 57.447 -0.664 RESID 7 (L): CB 41.288 41.288 41.544 -0.256 RESID 7 (L): H 8.478 8.478 8.696 -0.218 RESID 8 (Q): N 117.241 117.241 116.065 1.176 RESID 8 (Q): HA 4.346 4.346 4.147 0.199 RESID 8 (Q): CA 56.032 56.032 55.715 0.317 RESID 8 (Q): CB 29.356 29.356 28.565 0.791 RESID 8 (Q): H 8.181 8.181 8.078 0.103 RESID 9 (S): N 115.119 115.119 114.028 1.091 RESID 9 (S): HA 4.342 4.342 4.032 0.310 RESID 9 (S): CA 57.892 57.892 58.312 -0.420 RESID 9 (S): CB 62.875 62.875 61.431 1.444 RESID 9 (S): H 8.225 8.225 8.012 0.213 RESID 10 (C): N 121.827 121.827 117.975 3.852 RESID 10 (C): HA 4.788 4.788 4.393 0.395 RESID 10 (C): CA 54.408 54.408 57.486 -3.078 RESID 10 (C): CB 39.874 39.874 26.660 13.214 RESID 10 (C): H 8.335 8.335 7.661 0.674 RESID 11 (F): N 127.041 127.041 121.566 5.475 RESID 11 (F): HA 4.748 4.748 4.501 0.247 RESID 11 (F): CA 56.169 56.169 56.729 -0.560 RESID 11 (F): CB 39.898 39.898 38.836 1.062 RESID 11 (F): H 8.940 8.940 8.573 0.367 RESID 12 (P): HA 4.759 4.759 4.587 0.172 RESID 12 (P): CA 63.351 63.351 62.898 0.453 RESID 12 (P): CB 29.185 29.185 32.602 -3.417 N HA C CA CB H RESID 3 (P): ----- -0.242 ----- 0.627 -0.074 ----- RESID 4 (C): 2.473 -0.064 ----- -2.796 14.694 0.193 RESID 5 (Y): -1.136 0.299 ----- -1.488 0.985 0.146 RESID 6 (T): -4.551 -0.083 ----- -0.095 -0.399 -0.177 RESID 7 (L): -0.938 0.015 ----- -0.664 -0.256 -0.218 RESID 8 (Q): 1.176 0.199 ----- 0.317 0.791 0.103 RESID 9 (S): 1.091 0.310 ----- -0.420 1.444 0.213 RESID 10 (C): 3.852 0.395 ----- -3.078 13.214 0.674 RESID 11 (F): 5.475 0.247 ----- -0.560 1.062 0.367 RESID 12 (P): ----- 0.172 ----- 0.453 -3.417 ----- DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 9 Average Difference: -0.639 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 11 Average Difference: -0.091 +/- 0.225 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: 1.466 ppm Count: 11 Average Difference: 0.557 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 6.100 ppm Count: 11 Average Difference: -2.419 +/- 5.873 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 9 Average Difference: -0.114 +/- 0.305 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.909 -1.639 RESID 2 (R): HA 4.639 4.639 4.738 -0.099 RESID 2 (R): CA 54.571 54.571 54.140 0.431 RESID 2 (R): CB 28.854 28.854 29.716 -0.862 RESID 2 (R): H 7.878 7.878 8.126 -0.248 RESID 3 (P): HA 4.208 4.208 4.291 -0.083 RESID 3 (P): CA 63.333 63.333 62.697 0.636 RESID 3 (P): CB 31.918 31.918 31.930 -0.013 RESID 4 (C): N 121.206 121.206 123.432 -2.226 RESID 4 (C): HA 4.743 4.743 4.630 0.113 RESID 4 (C): CA 53.972 53.972 57.664 -3.692 RESID 4 (C): CB 41.267 41.267 26.286 14.981 RESID 4 (C): H 8.565 8.565 8.256 0.309 RESID 5 (Y): N 124.390 124.390 128.401 -4.011 RESID 5 (Y): HA 4.689 4.689 4.846 -0.157 RESID 5 (Y): CA 58.247 58.247 57.035 1.212 RESID 5 (Y): CB 38.960 38.960 37.760 1.200 RESID 5 (Y): H 8.852 8.852 8.609 0.243 RESID 6 (T): N 111.964 111.964 114.700 -2.736 RESID 6 (T): HA 4.425 4.425 4.625 -0.200 RESID 6 (T): CA 60.849 60.849 60.479 0.370 RESID 6 (T): CB 70.175 70.175 70.800 -0.625 RESID 6 (T): H 7.853 7.853 8.223 -0.370 RESID 7 (L): N 121.124 121.124 121.116 0.008 RESID 7 (L): HA 4.124 4.124 4.084 0.040 RESID 7 (L): CA 56.783 56.783 57.532 -0.750 RESID 7 (L): CB 41.288 41.288 41.985 -0.697 RESID 7 (L): H 8.478 8.478 8.582 -0.104 RESID 8 (Q): N 117.241 117.241 116.208 1.033 RESID 8 (Q): HA 4.346 4.346 4.274 0.072 RESID 8 (Q): CA 56.032 56.032 55.987 0.045 RESID 8 (Q): CB 29.356 29.356 29.196 0.160 RESID 8 (Q): H 8.181 8.181 8.170 0.011 RESID 9 (S): N 115.119 115.119 113.276 1.843 RESID 9 (S): HA 4.342 4.342 4.120 0.222 RESID 9 (S): CA 57.892 57.892 58.660 -0.768 RESID 9 (S): CB 62.875 62.875 61.296 1.579 RESID 9 (S): H 8.225 8.225 7.974 0.251 RESID 10 (C): N 121.827 121.827 118.354 3.473 RESID 10 (C): HA 4.788 4.788 4.480 0.308 RESID 10 (C): CA 54.408 54.408 58.136 -3.728 RESID 10 (C): CB 39.874 39.874 27.590 12.284 RESID 10 (C): H 8.335 8.335 7.900 0.435 RESID 11 (F): N 127.041 127.041 122.072 4.969 RESID 11 (F): HA 4.748 4.748 4.422 0.326 RESID 11 (F): CA 56.169 56.169 56.858 -0.690 RESID 11 (F): CB 39.898 39.898 38.660 1.238 RESID 11 (F): H 8.940 8.940 8.730 0.210 RESID 12 (P): HA 4.759 4.759 4.508 0.251 RESID 12 (P): CA 63.351 63.351 62.861 0.490 RESID 12 (P): CB 29.185 29.185 32.746 -3.561 N HA C CA CB H RESID 3 (P): ----- -0.083 ----- 0.636 -0.013 ----- RESID 4 (C): -2.226 0.113 ----- -3.692 14.981 0.309 RESID 5 (Y): -4.011 -0.157 ----- 1.212 1.200 0.243 RESID 6 (T): -2.736 -0.200 ----- 0.370 -0.625 -0.370 RESID 7 (L): 0.008 0.040 ----- -0.750 -0.697 -0.104 RESID 8 (Q): 1.033 0.072 ----- 0.045 0.160 0.011 RESID 9 (S): 1.843 0.222 ----- -0.768 1.579 0.251 RESID 10 (C): 3.473 0.308 ----- -3.728 12.284 0.435 RESID 11 (F): 4.969 0.326 ----- -0.690 1.238 0.210 RESID 12 (P): ----- 0.251 ----- 0.490 -3.561 ----- DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 9 Average Difference: -0.079 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 11 Average Difference: -0.072 +/- 0.189 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: 1.695 ppm Count: 11 Average Difference: 0.586 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 5.993 ppm Count: 11 Average Difference: -2.335 +/- 5.789 ppm DATA CS_STAT_INFO HN RMS: 0.271 ppm Count: 9 Average Difference: -0.082 +/- 0.274 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 122.924 -1.654 RESID 2 (R): HA 4.639 4.639 4.786 -0.147 RESID 2 (R): CA 54.571 54.571 53.091 1.480 RESID 2 (R): CB 28.854 28.854 30.761 -1.907 RESID 2 (R): H 7.878 7.878 8.092 -0.214 RESID 3 (P): HA 4.208 4.208 4.386 -0.178 RESID 3 (P): CA 63.333 63.333 62.626 0.707 RESID 3 (P): CB 31.918 31.918 31.984 -0.066 RESID 4 (C): N 121.206 121.206 118.790 2.416 RESID 4 (C): HA 4.743 4.743 4.682 0.061 RESID 4 (C): CA 53.972 53.972 56.672 -2.700 RESID 4 (C): CB 41.267 41.267 26.544 14.723 RESID 4 (C): H 8.565 8.565 8.324 0.241 RESID 5 (Y): N 124.390 124.390 125.680 -1.290 RESID 5 (Y): HA 4.689 4.689 4.440 0.249 RESID 5 (Y): CA 58.247 58.247 59.318 -1.071 RESID 5 (Y): CB 38.960 38.960 37.745 1.215 RESID 5 (Y): H 8.852 8.852 8.269 0.583 RESID 6 (T): N 111.964 111.964 117.179 -5.215 RESID 6 (T): HA 4.425 4.425 4.483 -0.058 RESID 6 (T): CA 60.849 60.849 60.882 -0.033 RESID 6 (T): CB 70.175 70.175 70.468 -0.293 RESID 6 (T): H 7.853 7.853 8.132 -0.279 RESID 7 (L): N 121.124 121.124 122.586 -1.462 RESID 7 (L): HA 4.124 4.124 4.088 0.036 RESID 7 (L): CA 56.783 56.783 57.844 -1.061 RESID 7 (L): CB 41.288 41.288 41.787 -0.499 RESID 7 (L): H 8.478 8.478 8.764 -0.286 RESID 8 (Q): N 117.241 117.241 116.595 0.646 RESID 8 (Q): HA 4.346 4.346 4.196 0.150 RESID 8 (Q): CA 56.032 56.032 56.097 -0.065 RESID 8 (Q): CB 29.356 29.356 28.751 0.605 RESID 8 (Q): H 8.181 8.181 8.079 0.102 RESID 9 (S): N 115.119 115.119 113.465 1.654 RESID 9 (S): HA 4.342 4.342 4.145 0.197 RESID 9 (S): CA 57.892 57.892 58.336 -0.444 RESID 9 (S): CB 62.875 62.875 61.578 1.298 RESID 9 (S): H 8.225 8.225 7.853 0.372 RESID 10 (C): N 121.827 121.827 117.764 4.063 RESID 10 (C): HA 4.788 4.788 4.564 0.224 RESID 10 (C): CA 54.408 54.408 57.394 -2.986 RESID 10 (C): CB 39.874 39.874 26.878 12.995 RESID 10 (C): H 8.335 8.335 7.662 0.673 RESID 11 (F): N 127.041 127.041 121.628 5.413 RESID 11 (F): HA 4.748 4.748 4.532 0.216 RESID 11 (F): CA 56.169 56.169 55.985 0.184 RESID 11 (F): CB 39.898 39.898 38.465 1.433 RESID 11 (F): H 8.940 8.940 8.762 0.178 RESID 12 (P): HA 4.759 4.759 4.505 0.254 RESID 12 (P): CA 63.351 63.351 62.896 0.455 RESID 12 (P): CB 29.185 29.185 32.514 -3.329 N HA C CA CB H RESID 3 (P): ----- -0.178 ----- 0.707 -0.066 ----- RESID 4 (C): 2.416 0.061 ----- -2.700 14.723 0.241 RESID 5 (Y): -1.290 0.249 ----- -1.071 1.215 0.583 RESID 6 (T): -5.215 -0.058 ----- -0.033 -0.293 -0.279 RESID 7 (L): -1.462 0.036 ----- -1.061 -0.499 -0.286 RESID 8 (Q): 0.646 0.150 ----- -0.065 0.605 0.102 RESID 9 (S): 1.654 0.197 ----- -0.444 1.298 0.372 RESID 10 (C): 4.063 0.224 ----- -2.986 12.995 0.673 RESID 11 (F): 5.413 0.216 ----- 0.184 1.433 0.178 RESID 12 (P): ----- 0.254 ----- 0.455 -3.329 ----- DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 9 Average Difference: -0.508 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 11 Average Difference: -0.091 +/- 0.159 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: 1.402 ppm Count: 11 Average Difference: 0.503 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 6.077 ppm Count: 11 Average Difference: -2.380 +/- 5.865 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 9 Average Difference: -0.152 +/- 0.359 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): N 121.270 121.270 123.065 -1.795 RESID 2 (R): HA 4.639 4.639 4.785 -0.146 RESID 2 (R): CA 54.571 54.571 53.258 1.313 RESID 2 (R): CB 28.854 28.854 30.462 -1.608 RESID 2 (R): H 7.878 7.878 8.025 -0.147 RESID 3 (P): HA 4.208 4.208 4.432 -0.224 RESID 3 (P): CA 63.333 63.333 62.613 0.720 RESID 3 (P): CB 31.918 31.918 32.173 -0.255 RESID 4 (C): N 121.206 121.206 119.021 2.185 RESID 4 (C): HA 4.743 4.743 4.503 0.240 RESID 4 (C): CA 53.972 53.972 57.049 -3.077 RESID 4 (C): CB 41.267 41.267 29.779 11.488 RESID 4 (C): H 8.565 8.565 8.198 0.367 RESID 5 (Y): N 124.390 124.390 123.065 1.325 RESID 5 (Y): HA 4.689 4.689 4.819 -0.130 RESID 5 (Y): CA 58.247 58.247 57.713 0.534 RESID 5 (Y): CB 38.960 38.960 37.984 0.976 RESID 5 (Y): H 8.852 8.852 8.297 0.555 RESID 6 (T): N 111.964 111.964 115.870 -3.906 RESID 6 (T): HA 4.425 4.425 4.553 -0.128 RESID 6 (T): CA 60.849 60.849 61.539 -0.690 RESID 6 (T): CB 70.175 70.175 70.588 -0.413 RESID 6 (T): H 7.853 7.853 8.377 -0.524 RESID 7 (L): N 121.124 121.124 122.147 -1.023 RESID 7 (L): HA 4.124 4.124 4.384 -0.260 RESID 7 (L): CA 56.783 56.783 55.811 0.972 RESID 7 (L): CB 41.288 41.288 42.245 -0.957 RESID 7 (L): H 8.478 8.478 8.548 -0.070 RESID 8 (Q): N 117.241 117.241 118.478 -1.237 RESID 8 (Q): HA 4.346 4.346 4.350 -0.004 RESID 8 (Q): CA 56.032 56.032 55.019 1.013 RESID 8 (Q): CB 29.356 29.356 28.571 0.785 RESID 8 (Q): H 8.181 8.181 7.917 0.264 RESID 9 (S): N 115.119 115.119 114.288 0.831 RESID 9 (S): HA 4.342 4.342 3.962 0.380 RESID 9 (S): CA 57.892 57.892 58.694 -0.803 RESID 9 (S): CB 62.875 62.875 62.488 0.387 RESID 9 (S): H 8.225 8.225 7.838 0.387 RESID 10 (C): N 121.827 121.827 124.376 -2.549 RESID 10 (C): HA 4.788 4.788 4.518 0.270 RESID 10 (C): CA 54.408 54.408 57.821 -3.413 RESID 10 (C): CB 39.874 39.874 28.492 11.382 RESID 10 (C): H 8.335 8.335 8.090 0.245 RESID 11 (F): N 127.041 127.041 125.913 1.128 RESID 11 (F): HA 4.748 4.748 4.767 -0.019 RESID 11 (F): CA 56.169 56.169 54.985 1.184 RESID 11 (F): CB 39.898 39.898 38.888 1.010 RESID 11 (F): H 8.940 8.940 8.417 0.523 RESID 12 (P): HA 4.759 4.759 4.499 0.260 RESID 12 (P): CA 63.351 63.351 62.914 0.437 RESID 12 (P): CB 29.185 29.185 32.458 -3.273 N HA C CA CB H RESID 3 (P): ----- -0.224 ----- 0.720 -0.255 ----- RESID 4 (C): 2.185 0.240 ----- -3.077 11.488 0.367 RESID 5 (Y): 1.325 -0.130 ----- 0.534 0.976 0.555 RESID 6 (T): -3.906 -0.128 ----- -0.690 -0.413 -0.524 RESID 7 (L): -1.023 -0.260 ----- 0.972 -0.957 -0.070 RESID 8 (Q): -1.237 -0.004 ----- 1.013 0.785 0.264 RESID 9 (S): 0.831 0.380 ----- -0.803 0.387 0.387 RESID 10 (C): -2.549 0.270 ----- -3.413 11.382 0.245 RESID 11 (F): 1.128 -0.019 ----- 1.184 1.010 0.523 RESID 12 (P): ----- 0.260 ----- 0.437 -3.273 ----- DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 9 Average Difference: 0.560 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 11 Average Difference: -0.022 +/- 0.226 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: 1.605 ppm Count: 11 Average Difference: 0.164 +/- 1.674 ppm DATA CS_STAT_INFO CB RMS: 5.034 ppm Count: 11 Average Difference: -1.775 +/- 4.940 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 9 Average Difference: -0.178 +/- 0.356 ppm