For BMRB entry 26051: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.503 -0.056 RESID 2 (R): H 8.940 8.940 8.642 0.298 RESID 3 (Q): HA 4.446 4.446 4.582 -0.136 RESID 3 (Q): H 8.713 8.713 8.515 0.198 RESID 4 (I): HA 4.233 4.233 4.506 -0.273 RESID 4 (I): H 8.461 8.461 7.731 0.730 RESID 5 (K): HA 4.368 4.368 4.441 -0.073 RESID 5 (K): H 8.535 8.535 8.485 0.050 RESID 6 (I): HA 4.209 4.209 4.199 0.010 RESID 6 (I): H 8.277 8.277 7.931 0.346 RESID 7 (W): HA 4.716 4.716 4.426 0.290 RESID 7 (W): H 8.389 8.389 8.205 0.184 RESID 8 (F): HA 4.582 4.582 4.216 0.366 RESID 8 (F): H 8.195 8.195 8.383 -0.188 RESID 9 (Q): HA 4.213 4.213 4.017 0.196 RESID 9 (Q): H 8.362 8.362 8.365 -0.003 RESID 10 (N): HA 4.712 4.712 4.421 0.291 RESID 10 (N): H 8.560 8.560 7.912 0.648 RESID 11 (R): HA 4.340 4.340 4.242 0.098 RESID 11 (R): H 8.407 8.407 8.040 0.367 RESID 12 (R): HA 4.366 4.366 4.687 -0.321 RESID 12 (R): H 8.459 8.459 8.057 0.402 RESID 13 (M): HA 4.362 4.362 4.611 -0.249 RESID 13 (M): H 8.411 8.411 7.725 0.686 RESID 14 (K): HA 4.501 4.501 4.403 0.098 RESID 14 (K): H 8.414 8.414 8.178 0.236 RESID 15 (W): HA 4.763 4.763 4.544 0.219 RESID 15 (W): H 8.273 8.273 8.164 0.109 RESID 16 (K): HA 4.335 4.335 4.134 0.201 RESID 16 (K): H 8.137 8.137 8.192 -0.055 N HA C CA CB H RESID 3 (Q): ----- -0.136 ----- ----- ----- 0.198 RESID 4 (I): ----- -0.273 ----- ----- ----- 0.730 RESID 5 (K): ----- -0.073 ----- ----- ----- 0.050 RESID 6 (I): ----- 0.010 ----- ----- ----- 0.346 RESID 7 (W): ----- 0.290 ----- ----- ----- 0.184 RESID 8 (F): ----- 0.366 ----- ----- ----- -0.188 RESID 9 (Q): ----- 0.196 ----- ----- ----- -0.003 RESID 10 (N): ----- 0.291 ----- ----- ----- 0.648 RESID 11 (R): ----- 0.098 ----- ----- ----- 0.367 RESID 12 (R): ----- -0.321 ----- ----- ----- 0.402 RESID 13 (M): ----- -0.249 ----- ----- ----- 0.686 RESID 14 (K): ----- 0.098 ----- ----- ----- 0.236 RESID 15 (W): ----- 0.219 ----- ----- ----- 0.109 RESID 16 (K): ----- 0.201 ----- ----- ----- -0.055 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 15 Average Difference: -0.044 +/- 0.221 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: 0.375 ppm Count: 15 Average Difference: -0.267 +/- 0.272 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.408 0.039 RESID 2 (R): H 8.940 8.940 8.535 0.405 RESID 3 (Q): HA 4.446 4.446 4.427 0.019 RESID 3 (Q): H 8.713 8.713 8.090 0.623 RESID 4 (I): HA 4.233 4.233 4.422 -0.189 RESID 4 (I): H 8.461 8.461 7.989 0.472 RESID 5 (K): HA 4.368 4.368 4.209 0.159 RESID 5 (K): H 8.535 8.535 8.684 -0.149 RESID 6 (I): HA 4.209 4.209 3.924 0.285 RESID 6 (I): H 8.277 8.277 7.464 0.813 RESID 7 (W): HA 4.716 4.716 4.428 0.288 RESID 7 (W): H 8.389 8.389 7.616 0.773 RESID 8 (F): HA 4.582 4.582 4.215 0.367 RESID 8 (F): H 8.195 8.195 8.027 0.168 RESID 9 (Q): HA 4.213 4.213 3.972 0.241 RESID 9 (Q): H 8.362 8.362 8.741 -0.379 RESID 10 (N): HA 4.712 4.712 4.392 0.320 RESID 10 (N): H 8.560 8.560 7.852 0.708 RESID 11 (R): HA 4.340 4.340 4.317 0.023 RESID 11 (R): H 8.407 8.407 7.907 0.500 RESID 12 (R): HA 4.366 4.366 4.607 -0.241 RESID 12 (R): H 8.459 8.459 8.088 0.371 RESID 13 (M): HA 4.362 4.362 4.731 -0.369 RESID 13 (M): H 8.411 8.411 8.034 0.377 RESID 14 (K): HA 4.501 4.501 4.280 0.221 RESID 14 (K): H 8.414 8.414 8.175 0.239 RESID 15 (W): HA 4.763 4.763 4.601 0.162 RESID 15 (W): H 8.273 8.273 8.064 0.209 RESID 16 (K): HA 4.335 4.335 4.235 0.100 RESID 16 (K): H 8.137 8.137 8.120 0.017 N HA C CA CB H RESID 3 (Q): ----- 0.019 ----- ----- ----- 0.623 RESID 4 (I): ----- -0.189 ----- ----- ----- 0.472 RESID 5 (K): ----- 0.159 ----- ----- ----- -0.149 RESID 6 (I): ----- 0.285 ----- ----- ----- 0.813 RESID 7 (W): ----- 0.288 ----- ----- ----- 0.773 RESID 8 (F): ----- 0.367 ----- ----- ----- 0.168 RESID 9 (Q): ----- 0.241 ----- ----- ----- -0.379 RESID 10 (N): ----- 0.320 ----- ----- ----- 0.708 RESID 11 (R): ----- 0.023 ----- ----- ----- 0.500 RESID 12 (R): ----- -0.241 ----- ----- ----- 0.371 RESID 13 (M): ----- -0.369 ----- ----- ----- 0.377 RESID 14 (K): ----- 0.221 ----- ----- ----- 0.239 RESID 15 (W): ----- 0.162 ----- ----- ----- 0.209 RESID 16 (K): ----- 0.100 ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 15 Average Difference: -0.095 +/- 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: 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: 0.473 ppm Count: 15 Average Difference: -0.343 +/- 0.337 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.455 -0.008 RESID 2 (R): H 8.940 8.940 8.600 0.340 RESID 3 (Q): HA 4.446 4.446 4.428 0.018 RESID 3 (Q): H 8.713 8.713 8.108 0.605 RESID 4 (I): HA 4.233 4.233 4.430 -0.197 RESID 4 (I): H 8.461 8.461 7.988 0.473 RESID 5 (K): HA 4.368 4.368 4.166 0.202 RESID 5 (K): H 8.535 8.535 8.552 -0.017 RESID 6 (I): HA 4.209 4.209 3.863 0.346 RESID 6 (I): H 8.277 8.277 7.612 0.665 RESID 7 (W): HA 4.716 4.716 4.286 0.430 RESID 7 (W): H 8.389 8.389 8.018 0.371 RESID 8 (F): HA 4.582 4.582 4.150 0.432 RESID 8 (F): H 8.195 8.195 7.958 0.237 RESID 9 (Q): HA 4.213 4.213 4.030 0.183 RESID 9 (Q): H 8.362 8.362 8.666 -0.304 RESID 10 (N): HA 4.712 4.712 4.408 0.304 RESID 10 (N): H 8.560 8.560 7.824 0.736 RESID 11 (R): HA 4.340 4.340 4.100 0.240 RESID 11 (R): H 8.407 8.407 7.916 0.491 RESID 12 (R): HA 4.366 4.366 4.300 0.066 RESID 12 (R): H 8.459 8.459 8.231 0.228 RESID 13 (M): HA 4.362 4.362 4.790 -0.428 RESID 13 (M): H 8.411 8.411 7.493 0.918 RESID 14 (K): HA 4.501 4.501 4.126 0.375 RESID 14 (K): H 8.414 8.414 7.545 0.869 RESID 15 (W): HA 4.763 4.763 4.748 0.015 RESID 15 (W): H 8.273 8.273 7.851 0.422 RESID 16 (K): HA 4.335 4.335 4.173 0.162 RESID 16 (K): H 8.137 8.137 7.985 0.152 N HA C CA CB H RESID 3 (Q): ----- 0.018 ----- ----- ----- 0.605 RESID 4 (I): ----- -0.197 ----- ----- ----- 0.473 RESID 5 (K): ----- 0.202 ----- ----- ----- -0.017 RESID 6 (I): ----- 0.346 ----- ----- ----- 0.665 RESID 7 (W): ----- 0.430 ----- ----- ----- 0.371 RESID 8 (F): ----- 0.432 ----- ----- ----- 0.237 RESID 9 (Q): ----- 0.183 ----- ----- ----- -0.304 RESID 10 (N): ----- 0.304 ----- ----- ----- 0.736 RESID 11 (R): ----- 0.240 ----- ----- ----- 0.491 RESID 12 (R): ----- 0.066 ----- ----- ----- 0.228 RESID 13 (M): ----- -0.428 ----- ----- ----- 0.918 RESID 14 (K): ----- 0.375 ----- ----- ----- 0.869 RESID 15 (W): ----- 0.015 ----- ----- ----- 0.422 RESID 16 (K): ----- 0.162 ----- ----- ----- 0.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 15 Average Difference: -0.143 +/- 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: 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: 15 Average Difference: -0.412 +/- 0.329 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.527 -0.080 RESID 2 (R): H 8.940 8.940 8.045 0.895 RESID 3 (Q): HA 4.446 4.446 4.345 0.101 RESID 3 (Q): H 8.713 8.713 8.192 0.521 RESID 4 (I): HA 4.233 4.233 4.535 -0.302 RESID 4 (I): H 8.461 8.461 7.819 0.642 RESID 5 (K): HA 4.368 4.368 4.141 0.227 RESID 5 (K): H 8.535 8.535 8.563 -0.028 RESID 6 (I): HA 4.209 4.209 4.040 0.169 RESID 6 (I): H 8.277 8.277 7.913 0.364 RESID 7 (W): HA 4.716 4.716 4.353 0.363 RESID 7 (W): H 8.389 8.389 7.988 0.401 RESID 8 (F): HA 4.582 4.582 4.114 0.468 RESID 8 (F): H 8.195 8.195 8.216 -0.021 RESID 9 (Q): HA 4.213 4.213 4.042 0.171 RESID 9 (Q): H 8.362 8.362 8.427 -0.065 RESID 10 (N): HA 4.712 4.712 4.380 0.332 RESID 10 (N): H 8.560 8.560 7.970 0.590 RESID 11 (R): HA 4.340 4.340 4.384 -0.044 RESID 11 (R): H 8.407 8.407 7.285 1.122 RESID 12 (R): HA 4.366 4.366 4.674 -0.308 RESID 12 (R): H 8.459 8.459 8.253 0.206 RESID 13 (M): HA 4.362 4.362 4.134 0.228 RESID 13 (M): H 8.411 8.411 7.631 0.780 RESID 14 (K): HA 4.501 4.501 4.173 0.328 RESID 14 (K): H 8.414 8.414 8.399 0.015 RESID 15 (W): HA 4.763 4.763 4.495 0.268 RESID 15 (W): H 8.273 8.273 7.996 0.277 RESID 16 (K): HA 4.335 4.335 4.089 0.246 RESID 16 (K): H 8.137 8.137 7.664 0.473 N HA C CA CB H RESID 3 (Q): ----- 0.101 ----- ----- ----- 0.521 RESID 4 (I): ----- -0.302 ----- ----- ----- 0.642 RESID 5 (K): ----- 0.227 ----- ----- ----- -0.028 RESID 6 (I): ----- 0.169 ----- ----- ----- 0.364 RESID 7 (W): ----- 0.363 ----- ----- ----- 0.401 RESID 8 (F): ----- 0.468 ----- ----- ----- -0.021 RESID 9 (Q): ----- 0.171 ----- ----- ----- -0.065 RESID 10 (N): ----- 0.332 ----- ----- ----- 0.590 RESID 11 (R): ----- -0.044 ----- ----- ----- 1.122 RESID 12 (R): ----- -0.308 ----- ----- ----- 0.206 RESID 13 (M): ----- 0.228 ----- ----- ----- 0.780 RESID 14 (K): ----- 0.328 ----- ----- ----- 0.015 RESID 15 (W): ----- 0.268 ----- ----- ----- 0.277 RESID 16 (K): ----- 0.246 ----- ----- ----- 0.473 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 15 Average Difference: -0.144 +/- 0.232 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: 0.538 ppm Count: 15 Average Difference: -0.411 +/- 0.359 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.504 -0.057 RESID 2 (R): H 8.940 8.940 8.461 0.479 RESID 3 (Q): HA 4.446 4.446 4.204 0.242 RESID 3 (Q): H 8.713 8.713 8.121 0.592 RESID 4 (I): HA 4.233 4.233 4.560 -0.327 RESID 4 (I): H 8.461 8.461 8.054 0.407 RESID 5 (K): HA 4.368 4.368 4.417 -0.049 RESID 5 (K): H 8.535 8.535 8.374 0.161 RESID 6 (I): HA 4.209 4.209 4.000 0.209 RESID 6 (I): H 8.277 8.277 8.155 0.122 RESID 7 (W): HA 4.716 4.716 4.301 0.415 RESID 7 (W): H 8.389 8.389 7.867 0.522 RESID 8 (F): HA 4.582 4.582 4.130 0.452 RESID 8 (F): H 8.195 8.195 8.321 -0.126 RESID 9 (Q): HA 4.213 4.213 3.990 0.223 RESID 9 (Q): H 8.362 8.362 8.592 -0.230 RESID 10 (N): HA 4.712 4.712 4.456 0.256 RESID 10 (N): H 8.560 8.560 7.659 0.901 RESID 11 (R): HA 4.340 4.340 4.293 0.047 RESID 11 (R): H 8.407 8.407 7.930 0.477 RESID 12 (R): HA 4.366 4.366 4.495 -0.129 RESID 12 (R): H 8.459 8.459 7.917 0.542 RESID 13 (M): HA 4.362 4.362 4.617 -0.255 RESID 13 (M): H 8.411 8.411 7.800 0.611 RESID 14 (K): HA 4.501 4.501 4.405 0.096 RESID 14 (K): H 8.414 8.414 8.361 0.053 RESID 15 (W): HA 4.763 4.763 4.381 0.382 RESID 15 (W): H 8.273 8.273 8.332 -0.059 RESID 16 (K): HA 4.335 4.335 4.170 0.165 RESID 16 (K): H 8.137 8.137 8.182 -0.045 N HA C CA CB H RESID 3 (Q): ----- 0.242 ----- ----- ----- 0.592 RESID 4 (I): ----- -0.327 ----- ----- ----- 0.407 RESID 5 (K): ----- -0.049 ----- ----- ----- 0.161 RESID 6 (I): ----- 0.209 ----- ----- ----- 0.122 RESID 7 (W): ----- 0.415 ----- ----- ----- 0.522 RESID 8 (F): ----- 0.452 ----- ----- ----- -0.126 RESID 9 (Q): ----- 0.223 ----- ----- ----- -0.230 RESID 10 (N): ----- 0.256 ----- ----- ----- 0.901 RESID 11 (R): ----- 0.047 ----- ----- ----- 0.477 RESID 12 (R): ----- -0.129 ----- ----- ----- 0.542 RESID 13 (M): ----- -0.255 ----- ----- ----- 0.611 RESID 14 (K): ----- 0.096 ----- ----- ----- 0.053 RESID 15 (W): ----- 0.382 ----- ----- ----- -0.059 RESID 16 (K): ----- 0.165 ----- ----- ----- -0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 15 Average Difference: -0.111 +/- 0.237 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: 0.435 ppm Count: 15 Average Difference: -0.294 +/- 0.332 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.498 -0.051 RESID 2 (R): H 8.940 8.940 8.091 0.849 RESID 3 (Q): HA 4.446 4.446 4.232 0.214 RESID 3 (Q): H 8.713 8.713 8.208 0.505 RESID 4 (I): HA 4.233 4.233 4.500 -0.267 RESID 4 (I): H 8.461 8.461 7.758 0.703 RESID 5 (K): HA 4.368 4.368 4.008 0.360 RESID 5 (K): H 8.535 8.535 8.248 0.287 RESID 6 (I): HA 4.209 4.209 4.122 0.087 RESID 6 (I): H 8.277 8.277 7.530 0.747 RESID 7 (W): HA 4.716 4.716 4.303 0.413 RESID 7 (W): H 8.389 8.389 7.567 0.822 RESID 8 (F): HA 4.582 4.582 4.309 0.273 RESID 8 (F): H 8.195 8.195 9.064 -0.869 RESID 9 (Q): HA 4.213 4.213 3.933 0.280 RESID 9 (Q): H 8.362 8.362 8.509 -0.147 RESID 10 (N): HA 4.712 4.712 4.442 0.270 RESID 10 (N): H 8.560 8.560 7.575 0.985 RESID 11 (R): HA 4.340 4.340 4.327 0.013 RESID 11 (R): H 8.407 8.407 7.873 0.534 RESID 12 (R): HA 4.366 4.366 3.868 0.498 RESID 12 (R): H 8.459 8.459 7.741 0.718 RESID 13 (M): HA 4.362 4.362 4.319 0.043 RESID 13 (M): H 8.411 8.411 7.829 0.582 RESID 14 (K): HA 4.501 4.501 4.122 0.379 RESID 14 (K): H 8.414 8.414 7.733 0.681 RESID 15 (W): HA 4.763 4.763 4.322 0.441 RESID 15 (W): H 8.273 8.273 8.386 -0.113 RESID 16 (K): HA 4.335 4.335 4.152 0.183 RESID 16 (K): H 8.137 8.137 7.833 0.304 N HA C CA CB H RESID 3 (Q): ----- 0.214 ----- ----- ----- 0.505 RESID 4 (I): ----- -0.267 ----- ----- ----- 0.703 RESID 5 (K): ----- 0.360 ----- ----- ----- 0.287 RESID 6 (I): ----- 0.087 ----- ----- ----- 0.747 RESID 7 (W): ----- 0.413 ----- ----- ----- 0.822 RESID 8 (F): ----- 0.273 ----- ----- ----- -0.869 RESID 9 (Q): ----- 0.280 ----- ----- ----- -0.147 RESID 10 (N): ----- 0.270 ----- ----- ----- 0.985 RESID 11 (R): ----- 0.013 ----- ----- ----- 0.534 RESID 12 (R): ----- 0.498 ----- ----- ----- 0.718 RESID 13 (M): ----- 0.043 ----- ----- ----- 0.582 RESID 14 (K): ----- 0.379 ----- ----- ----- 0.681 RESID 15 (W): ----- 0.441 ----- ----- ----- -0.113 RESID 16 (K): ----- 0.183 ----- ----- ----- 0.304 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 15 Average Difference: -0.209 +/- 0.210 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: 0.645 ppm Count: 15 Average Difference: -0.439 +/- 0.489 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.590 -0.143 RESID 2 (R): H 8.940 8.940 8.134 0.806 RESID 3 (Q): HA 4.446 4.446 4.215 0.231 RESID 3 (Q): H 8.713 8.713 8.203 0.510 RESID 4 (I): HA 4.233 4.233 4.386 -0.153 RESID 4 (I): H 8.461 8.461 7.706 0.755 RESID 5 (K): HA 4.368 4.368 4.628 -0.260 RESID 5 (K): H 8.535 8.535 8.644 -0.109 RESID 6 (I): HA 4.209 4.209 4.393 -0.184 RESID 6 (I): H 8.277 8.277 7.587 0.690 RESID 7 (W): HA 4.716 4.716 4.387 0.329 RESID 7 (W): H 8.389 8.389 8.082 0.307 RESID 8 (F): HA 4.582 4.582 4.160 0.422 RESID 8 (F): H 8.195 8.195 8.189 0.006 RESID 9 (Q): HA 4.213 4.213 4.152 0.061 RESID 9 (Q): H 8.362 8.362 8.179 0.183 RESID 10 (N): HA 4.712 4.712 4.391 0.321 RESID 10 (N): H 8.560 8.560 7.941 0.619 RESID 11 (R): HA 4.340 4.340 4.156 0.184 RESID 11 (R): H 8.407 8.407 8.143 0.264 RESID 12 (R): HA 4.366 4.366 4.154 0.212 RESID 12 (R): H 8.459 8.459 8.163 0.296 RESID 13 (M): HA 4.362 4.362 4.719 -0.357 RESID 13 (M): H 8.411 8.411 7.623 0.788 RESID 14 (K): HA 4.501 4.501 4.292 0.209 RESID 14 (K): H 8.414 8.414 8.217 0.197 RESID 15 (W): HA 4.763 4.763 4.577 0.186 RESID 15 (W): H 8.273 8.273 8.009 0.264 RESID 16 (K): HA 4.335 4.335 4.250 0.085 RESID 16 (K): H 8.137 8.137 8.347 -0.210 N HA C CA CB H RESID 3 (Q): ----- 0.231 ----- ----- ----- 0.510 RESID 4 (I): ----- -0.153 ----- ----- ----- 0.755 RESID 5 (K): ----- -0.260 ----- ----- ----- -0.109 RESID 6 (I): ----- -0.184 ----- ----- ----- 0.690 RESID 7 (W): ----- 0.329 ----- ----- ----- 0.307 RESID 8 (F): ----- 0.422 ----- ----- ----- 0.006 RESID 9 (Q): ----- 0.061 ----- ----- ----- 0.183 RESID 10 (N): ----- 0.321 ----- ----- ----- 0.619 RESID 11 (R): ----- 0.184 ----- ----- ----- 0.264 RESID 12 (R): ----- 0.212 ----- ----- ----- 0.296 RESID 13 (M): ----- -0.357 ----- ----- ----- 0.788 RESID 14 (K): ----- 0.209 ----- ----- ----- 0.197 RESID 15 (W): ----- 0.186 ----- ----- ----- 0.264 RESID 16 (K): ----- 0.085 ----- ----- ----- -0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 15 Average Difference: -0.076 +/- 0.239 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: 0.477 ppm Count: 15 Average Difference: -0.358 +/- 0.326 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.410 0.037 RESID 2 (R): H 8.940 8.940 8.314 0.626 RESID 3 (Q): HA 4.446 4.446 4.198 0.248 RESID 3 (Q): H 8.713 8.713 7.903 0.810 RESID 4 (I): HA 4.233 4.233 3.839 0.394 RESID 4 (I): H 8.461 8.461 7.774 0.687 RESID 5 (K): HA 4.368 4.368 4.467 -0.099 RESID 5 (K): H 8.535 8.535 8.289 0.246 RESID 6 (I): HA 4.209 4.209 4.507 -0.298 RESID 6 (I): H 8.277 8.277 7.755 0.522 RESID 7 (W): HA 4.716 4.716 4.729 -0.013 RESID 7 (W): H 8.389 8.389 8.070 0.319 RESID 8 (F): HA 4.582 4.582 4.236 0.346 RESID 8 (F): H 8.195 8.195 8.471 -0.276 RESID 9 (Q): HA 4.213 4.213 4.176 0.037 RESID 9 (Q): H 8.362 8.362 8.439 -0.077 RESID 10 (N): HA 4.712 4.712 4.411 0.301 RESID 10 (N): H 8.560 8.560 7.763 0.797 RESID 11 (R): HA 4.340 4.340 4.403 -0.063 RESID 11 (R): H 8.407 8.407 7.227 1.180 RESID 12 (R): HA 4.366 4.366 4.548 -0.182 RESID 12 (R): H 8.459 8.459 8.041 0.418 RESID 13 (M): HA 4.362 4.362 4.618 -0.256 RESID 13 (M): H 8.411 8.411 7.600 0.811 RESID 14 (K): HA 4.501 4.501 4.349 0.152 RESID 14 (K): H 8.414 8.414 8.308 0.106 RESID 15 (W): HA 4.763 4.763 4.481 0.282 RESID 15 (W): H 8.273 8.273 7.908 0.365 RESID 16 (K): HA 4.335 4.335 4.074 0.261 RESID 16 (K): H 8.137 8.137 8.326 -0.189 N HA C CA CB H RESID 3 (Q): ----- 0.248 ----- ----- ----- 0.810 RESID 4 (I): ----- 0.394 ----- ----- ----- 0.687 RESID 5 (K): ----- -0.099 ----- ----- ----- 0.246 RESID 6 (I): ----- -0.298 ----- ----- ----- 0.522 RESID 7 (W): ----- -0.013 ----- ----- ----- 0.319 RESID 8 (F): ----- 0.346 ----- ----- ----- -0.276 RESID 9 (Q): ----- 0.037 ----- ----- ----- -0.077 RESID 10 (N): ----- 0.301 ----- ----- ----- 0.797 RESID 11 (R): ----- -0.063 ----- ----- ----- 1.180 RESID 12 (R): ----- -0.182 ----- ----- ----- 0.418 RESID 13 (M): ----- -0.256 ----- ----- ----- 0.811 RESID 14 (K): ----- 0.152 ----- ----- ----- 0.106 RESID 15 (W): ----- 0.282 ----- ----- ----- 0.365 RESID 16 (K): ----- 0.261 ----- ----- ----- -0.189 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 15 Average Difference: -0.076 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 15 Average Difference: -0.423 +/- 0.413 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.469 -0.022 RESID 2 (R): H 8.940 8.940 8.425 0.515 RESID 3 (Q): HA 4.446 4.446 4.169 0.277 RESID 3 (Q): H 8.713 8.713 8.212 0.501 RESID 4 (I): HA 4.233 4.233 4.253 -0.020 RESID 4 (I): H 8.461 8.461 7.704 0.757 RESID 5 (K): HA 4.368 4.368 4.380 -0.012 RESID 5 (K): H 8.535 8.535 7.832 0.703 RESID 6 (I): HA 4.209 4.209 4.174 0.035 RESID 6 (I): H 8.277 8.277 8.335 -0.058 RESID 7 (W): HA 4.716 4.716 4.440 0.276 RESID 7 (W): H 8.389 8.389 8.041 0.348 RESID 8 (F): HA 4.582 4.582 4.460 0.122 RESID 8 (F): H 8.195 8.195 8.284 -0.089 RESID 9 (Q): HA 4.213 4.213 4.128 0.085 RESID 9 (Q): H 8.362 8.362 8.070 0.292 RESID 10 (N): HA 4.712 4.712 4.453 0.259 RESID 10 (N): H 8.560 8.560 7.751 0.809 RESID 11 (R): HA 4.340 4.340 4.615 -0.275 RESID 11 (R): H 8.407 8.407 7.984 0.423 RESID 12 (R): HA 4.366 4.366 4.154 0.212 RESID 12 (R): H 8.459 8.459 8.251 0.208 RESID 13 (M): HA 4.362 4.362 4.738 -0.376 RESID 13 (M): H 8.411 8.411 7.699 0.712 RESID 14 (K): HA 4.501 4.501 4.314 0.187 RESID 14 (K): H 8.414 8.414 7.951 0.463 RESID 15 (W): HA 4.763 4.763 4.643 0.120 RESID 15 (W): H 8.273 8.273 8.204 0.069 RESID 16 (K): HA 4.335 4.335 4.125 0.210 RESID 16 (K): H 8.137 8.137 8.188 -0.051 N HA C CA CB H RESID 3 (Q): ----- 0.277 ----- ----- ----- 0.501 RESID 4 (I): ----- -0.020 ----- ----- ----- 0.757 RESID 5 (K): ----- -0.012 ----- ----- ----- 0.703 RESID 6 (I): ----- 0.035 ----- ----- ----- -0.058 RESID 7 (W): ----- 0.276 ----- ----- ----- 0.348 RESID 8 (F): ----- 0.122 ----- ----- ----- -0.089 RESID 9 (Q): ----- 0.085 ----- ----- ----- 0.292 RESID 10 (N): ----- 0.259 ----- ----- ----- 0.809 RESID 11 (R): ----- -0.275 ----- ----- ----- 0.423 RESID 12 (R): ----- 0.212 ----- ----- ----- 0.208 RESID 13 (M): ----- -0.376 ----- ----- ----- 0.712 RESID 14 (K): ----- 0.187 ----- ----- ----- 0.463 RESID 15 (W): ----- 0.120 ----- ----- ----- 0.069 RESID 16 (K): ----- 0.210 ----- ----- ----- -0.051 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 15 Average Difference: -0.072 +/- 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: 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: 0.477 ppm Count: 15 Average Difference: -0.373 +/- 0.307 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.476 -0.029 RESID 2 (R): H 8.940 8.940 8.462 0.478 RESID 3 (Q): HA 4.446 4.446 4.527 -0.081 RESID 3 (Q): H 8.713 8.713 8.341 0.372 RESID 4 (I): HA 4.233 4.233 4.499 -0.266 RESID 4 (I): H 8.461 8.461 7.796 0.665 RESID 5 (K): HA 4.368 4.368 4.415 -0.047 RESID 5 (K): H 8.535 8.535 8.590 -0.055 RESID 6 (I): HA 4.209 4.209 4.632 -0.423 RESID 6 (I): H 8.277 8.277 8.428 -0.151 RESID 7 (W): HA 4.716 4.716 4.572 0.144 RESID 7 (W): H 8.389 8.389 7.962 0.427 RESID 8 (F): HA 4.582 4.582 4.476 0.106 RESID 8 (F): H 8.195 8.195 8.611 -0.416 RESID 9 (Q): HA 4.213 4.213 4.147 0.066 RESID 9 (Q): H 8.362 8.362 8.388 -0.026 RESID 10 (N): HA 4.712 4.712 4.379 0.333 RESID 10 (N): H 8.560 8.560 7.850 0.710 RESID 11 (R): HA 4.340 4.340 4.513 -0.173 RESID 11 (R): H 8.407 8.407 7.244 1.163 RESID 12 (R): HA 4.366 4.366 4.163 0.203 RESID 12 (R): H 8.459 8.459 8.041 0.418 RESID 13 (M): HA 4.362 4.362 4.806 -0.444 RESID 13 (M): H 8.411 8.411 7.893 0.518 RESID 14 (K): HA 4.501 4.501 4.211 0.290 RESID 14 (K): H 8.414 8.414 8.197 0.217 RESID 15 (W): HA 4.763 4.763 4.358 0.405 RESID 15 (W): H 8.273 8.273 8.017 0.256 RESID 16 (K): HA 4.335 4.335 3.267 1.068 RESID 16 (K): H 8.137 8.137 7.351 0.786 N HA C CA CB H RESID 3 (Q): ----- -0.081 ----- ----- ----- 0.372 RESID 4 (I): ----- -0.266 ----- ----- ----- 0.665 RESID 5 (K): ----- -0.047 ----- ----- ----- -0.055 RESID 6 (I): ----- -0.423 ----- ----- ----- -0.151 RESID 7 (W): ----- 0.144 ----- ----- ----- 0.427 RESID 8 (F): ----- 0.106 ----- ----- ----- -0.416 RESID 9 (Q): ----- 0.066 ----- ----- ----- -0.026 RESID 10 (N): ----- 0.333 ----- ----- ----- 0.710 RESID 11 (R): ----- -0.173 ----- ----- ----- 1.163 RESID 12 (R): ----- 0.203 ----- ----- ----- 0.418 RESID 13 (M): ----- -0.444 ----- ----- ----- 0.518 RESID 14 (K): ----- 0.290 ----- ----- ----- 0.217 RESID 15 (W): ----- 0.405 ----- ----- ----- 0.256 RESID 16 (K): ----- 1.068 ----- ----- ----- 0.786 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 15 Average Difference: -0.077 +/- 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: 0.530 ppm Count: 15 Average Difference: -0.357 +/- 0.406 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.217 0.230 RESID 2 (R): H 8.940 8.940 8.477 0.463 RESID 3 (Q): HA 4.446 4.446 4.171 0.275 RESID 3 (Q): H 8.713 8.713 8.705 0.008 RESID 4 (I): HA 4.233 4.233 3.974 0.259 RESID 4 (I): H 8.461 8.461 7.991 0.470 RESID 5 (K): HA 4.368 4.368 4.020 0.348 RESID 5 (K): H 8.535 8.535 7.426 1.109 RESID 6 (I): HA 4.209 4.209 3.814 0.395 RESID 6 (I): H 8.277 8.277 7.737 0.540 RESID 7 (W): HA 4.716 4.716 4.268 0.448 RESID 7 (W): H 8.389 8.389 7.567 0.822 RESID 8 (F): HA 4.582 4.582 4.484 0.098 RESID 8 (F): H 8.195 8.195 9.142 -0.947 RESID 9 (Q): HA 4.213 4.213 4.102 0.111 RESID 9 (Q): H 8.362 8.362 8.624 -0.262 RESID 10 (N): HA 4.712 4.712 4.382 0.330 RESID 10 (N): H 8.560 8.560 7.650 0.910 RESID 11 (R): HA 4.340 4.340 4.473 -0.133 RESID 11 (R): H 8.407 8.407 7.327 1.080 RESID 12 (R): HA 4.366 4.366 4.595 -0.229 RESID 12 (R): H 8.459 8.459 8.053 0.406 RESID 13 (M): HA 4.362 4.362 4.334 0.028 RESID 13 (M): H 8.411 8.411 8.005 0.406 RESID 14 (K): HA 4.501 4.501 4.161 0.340 RESID 14 (K): H 8.414 8.414 7.995 0.419 RESID 15 (W): HA 4.763 4.763 4.319 0.444 RESID 15 (W): H 8.273 8.273 8.473 -0.200 RESID 16 (K): HA 4.335 4.335 4.151 0.184 RESID 16 (K): H 8.137 8.137 7.889 0.248 N HA C CA CB H RESID 3 (Q): ----- 0.275 ----- ----- ----- 0.008 RESID 4 (I): ----- 0.259 ----- ----- ----- 0.470 RESID 5 (K): ----- 0.348 ----- ----- ----- 1.109 RESID 6 (I): ----- 0.395 ----- ----- ----- 0.540 RESID 7 (W): ----- 0.448 ----- ----- ----- 0.822 RESID 8 (F): ----- 0.098 ----- ----- ----- -0.947 RESID 9 (Q): ----- 0.111 ----- ----- ----- -0.262 RESID 10 (N): ----- 0.330 ----- ----- ----- 0.910 RESID 11 (R): ----- -0.133 ----- ----- ----- 1.080 RESID 12 (R): ----- -0.229 ----- ----- ----- 0.406 RESID 13 (M): ----- 0.028 ----- ----- ----- 0.406 RESID 14 (K): ----- 0.340 ----- ----- ----- 0.419 RESID 15 (W): ----- 0.444 ----- ----- ----- -0.200 RESID 16 (K): ----- 0.184 ----- ----- ----- 0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 15 Average Difference: -0.209 +/- 0.202 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: 0.643 ppm Count: 15 Average Difference: -0.365 +/- 0.548 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.508 -0.061 RESID 2 (R): H 8.940 8.940 7.985 0.955 RESID 3 (Q): HA 4.446 4.446 4.360 0.086 RESID 3 (Q): H 8.713 8.713 8.369 0.344 RESID 4 (I): HA 4.233 4.233 4.199 0.034 RESID 4 (I): H 8.461 8.461 7.895 0.566 RESID 5 (K): HA 4.368 4.368 4.563 -0.195 RESID 5 (K): H 8.535 8.535 8.558 -0.023 RESID 6 (I): HA 4.209 4.209 4.091 0.118 RESID 6 (I): H 8.277 8.277 7.497 0.780 RESID 7 (W): HA 4.716 4.716 4.507 0.209 RESID 7 (W): H 8.389 8.389 7.903 0.486 RESID 8 (F): HA 4.582 4.582 4.262 0.320 RESID 8 (F): H 8.195 8.195 8.571 -0.376 RESID 9 (Q): HA 4.213 4.213 3.915 0.298 RESID 9 (Q): H 8.362 8.362 8.195 0.167 RESID 10 (N): HA 4.712 4.712 4.431 0.281 RESID 10 (N): H 8.560 8.560 7.589 0.971 RESID 11 (R): HA 4.340 4.340 4.589 -0.249 RESID 11 (R): H 8.407 8.407 7.903 0.504 RESID 12 (R): HA 4.366 4.366 4.438 -0.072 RESID 12 (R): H 8.459 8.459 7.708 0.751 RESID 13 (M): HA 4.362 4.362 4.727 -0.365 RESID 13 (M): H 8.411 8.411 7.601 0.810 RESID 14 (K): HA 4.501 4.501 4.255 0.246 RESID 14 (K): H 8.414 8.414 8.113 0.301 RESID 15 (W): HA 4.763 4.763 4.512 0.251 RESID 15 (W): H 8.273 8.273 7.991 0.282 RESID 16 (K): HA 4.335 4.335 4.217 0.118 RESID 16 (K): H 8.137 8.137 8.400 -0.263 N HA C CA CB H RESID 3 (Q): ----- 0.086 ----- ----- ----- 0.344 RESID 4 (I): ----- 0.034 ----- ----- ----- 0.566 RESID 5 (K): ----- -0.195 ----- ----- ----- -0.023 RESID 6 (I): ----- 0.118 ----- ----- ----- 0.780 RESID 7 (W): ----- 0.209 ----- ----- ----- 0.486 RESID 8 (F): ----- 0.320 ----- ----- ----- -0.376 RESID 9 (Q): ----- 0.298 ----- ----- ----- 0.167 RESID 10 (N): ----- 0.281 ----- ----- ----- 0.971 RESID 11 (R): ----- -0.249 ----- ----- ----- 0.504 RESID 12 (R): ----- -0.072 ----- ----- ----- 0.751 RESID 13 (M): ----- -0.365 ----- ----- ----- 0.810 RESID 14 (K): ----- 0.246 ----- ----- ----- 0.301 RESID 15 (W): ----- 0.251 ----- ----- ----- 0.282 RESID 16 (K): ----- 0.118 ----- ----- ----- -0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 15 Average Difference: -0.068 +/- 0.215 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: 0.579 ppm Count: 15 Average Difference: -0.417 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.549 -0.102 RESID 2 (R): H 8.940 8.940 8.491 0.449 RESID 3 (Q): HA 4.446 4.446 4.471 -0.025 RESID 3 (Q): H 8.713 8.713 8.317 0.396 RESID 4 (I): HA 4.233 4.233 4.522 -0.289 RESID 4 (I): H 8.461 8.461 7.899 0.562 RESID 5 (K): HA 4.368 4.368 4.189 0.179 RESID 5 (K): H 8.535 8.535 8.532 0.003 RESID 6 (I): HA 4.209 4.209 3.892 0.317 RESID 6 (I): H 8.277 8.277 7.912 0.365 RESID 7 (W): HA 4.716 4.716 4.369 0.347 RESID 7 (W): H 8.389 8.389 8.011 0.378 RESID 8 (F): HA 4.582 4.582 4.452 0.130 RESID 8 (F): H 8.195 8.195 7.713 0.482 RESID 9 (Q): HA 4.213 4.213 4.147 0.066 RESID 9 (Q): H 8.362 8.362 8.259 0.103 RESID 10 (N): HA 4.712 4.712 4.423 0.289 RESID 10 (N): H 8.560 8.560 7.778 0.782 RESID 11 (R): HA 4.340 4.340 4.453 -0.113 RESID 11 (R): H 8.407 8.407 7.424 0.983 RESID 12 (R): HA 4.366 4.366 4.298 0.068 RESID 12 (R): H 8.459 8.459 8.223 0.236 RESID 13 (M): HA 4.362 4.362 4.681 -0.319 RESID 13 (M): H 8.411 8.411 7.587 0.824 RESID 14 (K): HA 4.501 4.501 4.085 0.416 RESID 14 (K): H 8.414 8.414 7.999 0.415 RESID 15 (W): HA 4.763 4.763 4.685 0.078 RESID 15 (W): H 8.273 8.273 7.916 0.357 RESID 16 (K): HA 4.335 4.335 4.209 0.126 RESID 16 (K): H 8.137 8.137 8.106 0.031 N HA C CA CB H RESID 3 (Q): ----- -0.025 ----- ----- ----- 0.396 RESID 4 (I): ----- -0.289 ----- ----- ----- 0.562 RESID 5 (K): ----- 0.179 ----- ----- ----- 0.003 RESID 6 (I): ----- 0.317 ----- ----- ----- 0.365 RESID 7 (W): ----- 0.347 ----- ----- ----- 0.378 RESID 8 (F): ----- 0.130 ----- ----- ----- 0.482 RESID 9 (Q): ----- 0.066 ----- ----- ----- 0.103 RESID 10 (N): ----- 0.289 ----- ----- ----- 0.782 RESID 11 (R): ----- -0.113 ----- ----- ----- 0.983 RESID 12 (R): ----- 0.068 ----- ----- ----- 0.236 RESID 13 (M): ----- -0.319 ----- ----- ----- 0.824 RESID 14 (K): ----- 0.416 ----- ----- ----- 0.415 RESID 15 (W): ----- 0.078 ----- ----- ----- 0.357 RESID 16 (K): ----- 0.126 ----- ----- ----- 0.031 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 15 Average Difference: -0.078 +/- 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: 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: 0.504 ppm Count: 15 Average Difference: -0.424 +/- 0.281 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.535 -0.088 RESID 2 (R): H 8.940 8.940 8.480 0.460 RESID 3 (Q): HA 4.446 4.446 4.151 0.295 RESID 3 (Q): H 8.713 8.713 8.194 0.519 RESID 4 (I): HA 4.233 4.233 4.193 0.040 RESID 4 (I): H 8.461 8.461 7.660 0.801 RESID 5 (K): HA 4.368 4.368 4.550 -0.182 RESID 5 (K): H 8.535 8.535 8.256 0.279 RESID 6 (I): HA 4.209 4.209 4.379 -0.170 RESID 6 (I): H 8.277 8.277 7.714 0.563 RESID 7 (W): HA 4.716 4.716 4.612 0.104 RESID 7 (W): H 8.389 8.389 8.029 0.360 RESID 8 (F): HA 4.582 4.582 4.534 0.048 RESID 8 (F): H 8.195 8.195 8.777 -0.582 RESID 9 (Q): HA 4.213 4.213 3.951 0.262 RESID 9 (Q): H 8.362 8.362 8.577 -0.215 RESID 10 (N): HA 4.712 4.712 4.461 0.251 RESID 10 (N): H 8.560 8.560 7.651 0.909 RESID 11 (R): HA 4.340 4.340 4.413 -0.073 RESID 11 (R): H 8.407 8.407 7.962 0.445 RESID 12 (R): HA 4.366 4.366 4.766 -0.400 RESID 12 (R): H 8.459 8.459 7.952 0.507 RESID 13 (M): HA 4.362 4.362 4.157 0.205 RESID 13 (M): H 8.411 8.411 8.261 0.150 RESID 14 (K): HA 4.501 4.501 4.285 0.216 RESID 14 (K): H 8.414 8.414 8.267 0.147 RESID 15 (W): HA 4.763 4.763 4.617 0.146 RESID 15 (W): H 8.273 8.273 7.736 0.537 RESID 16 (K): HA 4.335 4.335 4.202 0.133 RESID 16 (K): H 8.137 8.137 8.014 0.123 N HA C CA CB H RESID 3 (Q): ----- 0.295 ----- ----- ----- 0.519 RESID 4 (I): ----- 0.040 ----- ----- ----- 0.801 RESID 5 (K): ----- -0.182 ----- ----- ----- 0.279 RESID 6 (I): ----- -0.170 ----- ----- ----- 0.563 RESID 7 (W): ----- 0.104 ----- ----- ----- 0.360 RESID 8 (F): ----- 0.048 ----- ----- ----- -0.582 RESID 9 (Q): ----- 0.262 ----- ----- ----- -0.215 RESID 10 (N): ----- 0.251 ----- ----- ----- 0.909 RESID 11 (R): ----- -0.073 ----- ----- ----- 0.445 RESID 12 (R): ----- -0.400 ----- ----- ----- 0.507 RESID 13 (M): ----- 0.205 ----- ----- ----- 0.150 RESID 14 (K): ----- 0.216 ----- ----- ----- 0.147 RESID 15 (W): ----- 0.146 ----- ----- ----- 0.537 RESID 16 (K): ----- 0.133 ----- ----- ----- 0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 15 Average Difference: -0.052 +/- 0.199 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: 0.494 ppm Count: 15 Average Difference: -0.333 +/- 0.377 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.463 -0.016 RESID 2 (R): H 8.940 8.940 8.139 0.800 RESID 3 (Q): HA 4.446 4.446 4.326 0.120 RESID 3 (Q): H 8.713 8.713 8.258 0.455 RESID 4 (I): HA 4.233 4.233 4.499 -0.266 RESID 4 (I): H 8.461 8.461 7.793 0.668 RESID 5 (K): HA 4.368 4.368 4.582 -0.214 RESID 5 (K): H 8.535 8.535 8.658 -0.123 RESID 6 (I): HA 4.209 4.209 4.372 -0.163 RESID 6 (I): H 8.277 8.277 7.816 0.461 RESID 7 (W): HA 4.716 4.716 4.574 0.142 RESID 7 (W): H 8.389 8.389 7.758 0.631 RESID 8 (F): HA 4.582 4.582 4.417 0.165 RESID 8 (F): H 8.195 8.195 8.572 -0.377 RESID 9 (Q): HA 4.213 4.213 4.032 0.181 RESID 9 (Q): H 8.362 8.362 8.859 -0.497 RESID 10 (N): HA 4.712 4.712 4.474 0.238 RESID 10 (N): H 8.560 8.560 7.792 0.768 RESID 11 (R): HA 4.340 4.340 4.349 -0.009 RESID 11 (R): H 8.407 8.407 7.660 0.747 RESID 12 (R): HA 4.366 4.366 4.618 -0.252 RESID 12 (R): H 8.459 8.459 7.925 0.534 RESID 13 (M): HA 4.362 4.362 4.688 -0.326 RESID 13 (M): H 8.411 8.411 8.003 0.408 RESID 14 (K): HA 4.501 4.501 4.443 0.058 RESID 14 (K): H 8.414 8.414 8.165 0.249 RESID 15 (W): HA 4.763 4.763 4.383 0.380 RESID 15 (W): H 8.273 8.273 8.346 -0.073 RESID 16 (K): HA 4.335 4.335 4.204 0.131 RESID 16 (K): H 8.137 8.137 8.525 -0.388 N HA C CA CB H RESID 3 (Q): ----- 0.120 ----- ----- ----- 0.455 RESID 4 (I): ----- -0.266 ----- ----- ----- 0.668 RESID 5 (K): ----- -0.214 ----- ----- ----- -0.123 RESID 6 (I): ----- -0.163 ----- ----- ----- 0.461 RESID 7 (W): ----- 0.142 ----- ----- ----- 0.631 RESID 8 (F): ----- 0.165 ----- ----- ----- -0.377 RESID 9 (Q): ----- 0.181 ----- ----- ----- -0.497 RESID 10 (N): ----- 0.238 ----- ----- ----- 0.768 RESID 11 (R): ----- -0.009 ----- ----- ----- 0.747 RESID 12 (R): ----- -0.252 ----- ----- ----- 0.534 RESID 13 (M): ----- -0.326 ----- ----- ----- 0.408 RESID 14 (K): ----- 0.058 ----- ----- ----- 0.249 RESID 15 (W): ----- 0.380 ----- ----- ----- -0.073 RESID 16 (K): ----- 0.131 ----- ----- ----- -0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 15 Average Difference: -0.011 +/- 0.212 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: 0.524 ppm Count: 15 Average Difference: -0.284 +/- 0.456 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.475 -0.028 RESID 2 (R): H 8.940 8.940 8.383 0.557 RESID 3 (Q): HA 4.446 4.446 4.225 0.221 RESID 3 (Q): H 8.713 8.713 8.368 0.345 RESID 4 (I): HA 4.233 4.233 4.596 -0.363 RESID 4 (I): H 8.461 8.461 7.847 0.614 RESID 5 (K): HA 4.368 4.368 4.127 0.241 RESID 5 (K): H 8.535 8.535 8.576 -0.041 RESID 6 (I): HA 4.209 4.209 3.888 0.321 RESID 6 (I): H 8.277 8.277 7.789 0.488 RESID 7 (W): HA 4.716 4.716 4.294 0.422 RESID 7 (W): H 8.389 8.389 7.634 0.755 RESID 8 (F): HA 4.582 4.582 4.385 0.197 RESID 8 (F): H 8.195 8.195 7.796 0.399 RESID 9 (Q): HA 4.213 4.213 4.045 0.168 RESID 9 (Q): H 8.362 8.362 8.715 -0.353 RESID 10 (N): HA 4.712 4.712 4.475 0.237 RESID 10 (N): H 8.560 8.560 7.721 0.839 RESID 11 (R): HA 4.340 4.340 4.212 0.128 RESID 11 (R): H 8.407 8.407 7.893 0.514 RESID 12 (R): HA 4.366 4.366 4.823 -0.457 RESID 12 (R): H 8.459 8.459 7.823 0.636 RESID 13 (M): HA 4.362 4.362 4.149 0.213 RESID 13 (M): H 8.411 8.411 7.738 0.673 RESID 14 (K): HA 4.501 4.501 4.352 0.149 RESID 14 (K): H 8.414 8.414 8.255 0.159 RESID 15 (W): HA 4.763 4.763 4.405 0.358 RESID 15 (W): H 8.273 8.273 7.957 0.316 RESID 16 (K): HA 4.335 4.335 4.102 0.233 RESID 16 (K): H 8.137 8.137 7.776 0.361 N HA C CA CB H RESID 3 (Q): ----- 0.221 ----- ----- ----- 0.345 RESID 4 (I): ----- -0.363 ----- ----- ----- 0.614 RESID 5 (K): ----- 0.241 ----- ----- ----- -0.041 RESID 6 (I): ----- 0.321 ----- ----- ----- 0.488 RESID 7 (W): ----- 0.422 ----- ----- ----- 0.755 RESID 8 (F): ----- 0.197 ----- ----- ----- 0.399 RESID 9 (Q): ----- 0.168 ----- ----- ----- -0.353 RESID 10 (N): ----- 0.237 ----- ----- ----- 0.839 RESID 11 (R): ----- 0.128 ----- ----- ----- 0.514 RESID 12 (R): ----- -0.457 ----- ----- ----- 0.636 RESID 13 (M): ----- 0.213 ----- ----- ----- 0.673 RESID 14 (K): ----- 0.149 ----- ----- ----- 0.159 RESID 15 (W): ----- 0.358 ----- ----- ----- 0.316 RESID 16 (K): ----- 0.233 ----- ----- ----- 0.361 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 15 Average Difference: -0.136 +/- 0.245 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: 0.515 ppm Count: 15 Average Difference: -0.417 +/- 0.312 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.538 -0.091 RESID 2 (R): H 8.940 8.940 8.383 0.557 RESID 3 (Q): HA 4.446 4.446 4.156 0.290 RESID 3 (Q): H 8.713 8.713 8.333 0.380 RESID 4 (I): HA 4.233 4.233 4.206 0.027 RESID 4 (I): H 8.461 8.461 7.671 0.790 RESID 5 (K): HA 4.368 4.368 4.584 -0.216 RESID 5 (K): H 8.535 8.535 8.273 0.262 RESID 6 (I): HA 4.209 4.209 4.447 -0.238 RESID 6 (I): H 8.277 8.277 7.775 0.502 RESID 7 (W): HA 4.716 4.716 4.530 0.186 RESID 7 (W): H 8.389 8.389 8.095 0.293 RESID 8 (F): HA 4.582 4.582 4.536 0.046 RESID 8 (F): H 8.195 8.195 8.769 -0.574 RESID 9 (Q): HA 4.213 4.213 4.155 0.058 RESID 9 (Q): H 8.362 8.362 8.391 -0.029 RESID 10 (N): HA 4.712 4.712 4.422 0.290 RESID 10 (N): H 8.560 8.560 7.743 0.817 RESID 11 (R): HA 4.340 4.340 4.165 0.175 RESID 11 (R): H 8.407 8.407 7.389 1.018 RESID 12 (R): HA 4.366 4.366 4.335 0.031 RESID 12 (R): H 8.459 8.459 8.114 0.345 RESID 13 (M): HA 4.362 4.362 4.753 -0.391 RESID 13 (M): H 8.411 8.411 7.615 0.796 RESID 14 (K): HA 4.501 4.501 4.245 0.256 RESID 14 (K): H 8.414 8.414 7.888 0.526 RESID 15 (W): HA 4.763 4.763 4.586 0.177 RESID 15 (W): H 8.273 8.273 8.037 0.236 RESID 16 (K): HA 4.335 4.335 4.162 0.173 RESID 16 (K): H 8.137 8.137 7.950 0.187 N HA C CA CB H RESID 3 (Q): ----- 0.290 ----- ----- ----- 0.380 RESID 4 (I): ----- 0.027 ----- ----- ----- 0.790 RESID 5 (K): ----- -0.216 ----- ----- ----- 0.262 RESID 6 (I): ----- -0.238 ----- ----- ----- 0.502 RESID 7 (W): ----- 0.186 ----- ----- ----- 0.293 RESID 8 (F): ----- 0.046 ----- ----- ----- -0.574 RESID 9 (Q): ----- 0.058 ----- ----- ----- -0.029 RESID 10 (N): ----- 0.290 ----- ----- ----- 0.817 RESID 11 (R): ----- 0.175 ----- ----- ----- 1.018 RESID 12 (R): ----- 0.031 ----- ----- ----- 0.345 RESID 13 (M): ----- -0.391 ----- ----- ----- 0.796 RESID 14 (K): ----- 0.256 ----- ----- ----- 0.526 RESID 15 (W): ----- 0.177 ----- ----- ----- 0.236 RESID 16 (K): ----- 0.173 ----- ----- ----- 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: 0.205 ppm Count: 15 Average Difference: -0.052 +/- 0.206 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: 0.556 ppm Count: 15 Average Difference: -0.407 +/- 0.392 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.536 -0.089 RESID 2 (R): H 8.940 8.940 8.173 0.767 RESID 3 (Q): HA 4.446 4.446 4.444 0.002 RESID 3 (Q): H 8.713 8.713 8.238 0.475 RESID 4 (I): HA 4.233 4.233 4.500 -0.267 RESID 4 (I): H 8.461 8.461 7.888 0.573 RESID 5 (K): HA 4.368 4.368 4.114 0.254 RESID 5 (K): H 8.535 8.535 8.539 -0.004 RESID 6 (I): HA 4.209 4.209 3.844 0.365 RESID 6 (I): H 8.277 8.277 7.880 0.397 RESID 7 (W): HA 4.716 4.716 4.448 0.268 RESID 7 (W): H 8.389 8.389 7.890 0.499 RESID 8 (F): HA 4.582 4.582 4.335 0.247 RESID 8 (F): H 8.195 8.195 8.242 -0.047 RESID 9 (Q): HA 4.213 4.213 3.907 0.306 RESID 9 (Q): H 8.362 8.362 8.605 -0.243 RESID 10 (N): HA 4.712 4.712 4.264 0.448 RESID 10 (N): H 8.560 8.560 8.039 0.521 RESID 11 (R): HA 4.340 4.340 4.805 -0.465 RESID 11 (R): H 8.407 8.407 7.910 0.497 RESID 12 (R): HA 4.366 4.366 4.067 0.299 RESID 12 (R): H 8.459 8.459 8.359 0.100 RESID 13 (M): HA 4.362 4.362 4.832 -0.470 RESID 13 (M): H 8.411 8.411 8.288 0.123 RESID 14 (K): HA 4.501 4.501 4.352 0.149 RESID 14 (K): H 8.414 8.414 8.177 0.237 RESID 15 (W): HA 4.763 4.763 4.559 0.204 RESID 15 (W): H 8.273 8.273 8.055 0.218 RESID 16 (K): HA 4.335 4.335 4.171 0.164 RESID 16 (K): H 8.137 8.137 7.998 0.139 N HA C CA CB H RESID 3 (Q): ----- 0.002 ----- ----- ----- 0.475 RESID 4 (I): ----- -0.267 ----- ----- ----- 0.573 RESID 5 (K): ----- 0.254 ----- ----- ----- -0.004 RESID 6 (I): ----- 0.365 ----- ----- ----- 0.397 RESID 7 (W): ----- 0.268 ----- ----- ----- 0.499 RESID 8 (F): ----- 0.247 ----- ----- ----- -0.047 RESID 9 (Q): ----- 0.306 ----- ----- ----- -0.243 RESID 10 (N): ----- 0.448 ----- ----- ----- 0.521 RESID 11 (R): ----- -0.465 ----- ----- ----- 0.497 RESID 12 (R): ----- 0.299 ----- ----- ----- 0.100 RESID 13 (M): ----- -0.470 ----- ----- ----- 0.123 RESID 14 (K): ----- 0.149 ----- ----- ----- 0.237 RESID 15 (W): ----- 0.204 ----- ----- ----- 0.218 RESID 16 (K): ----- 0.164 ----- ----- ----- 0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 15 Average Difference: -0.094 +/- 0.291 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: 0.390 ppm Count: 15 Average Difference: -0.283 +/- 0.277 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.345 0.102 RESID 2 (R): H 8.940 8.940 8.372 0.568 RESID 3 (Q): HA 4.446 4.446 4.159 0.287 RESID 3 (Q): H 8.713 8.713 8.452 0.261 RESID 4 (I): HA 4.233 4.233 4.610 -0.377 RESID 4 (I): H 8.461 8.461 7.914 0.547 RESID 5 (K): HA 4.368 4.368 4.240 0.128 RESID 5 (K): H 8.535 8.535 8.517 0.018 RESID 6 (I): HA 4.209 4.209 3.915 0.294 RESID 6 (I): H 8.277 8.277 7.913 0.364 RESID 7 (W): HA 4.716 4.716 4.318 0.398 RESID 7 (W): H 8.389 8.389 7.786 0.603 RESID 8 (F): HA 4.582 4.582 4.211 0.371 RESID 8 (F): H 8.195 8.195 8.067 0.128 RESID 9 (Q): HA 4.213 4.213 3.998 0.215 RESID 9 (Q): H 8.362 8.362 8.655 -0.293 RESID 10 (N): HA 4.712 4.712 4.374 0.338 RESID 10 (N): H 8.560 8.560 7.677 0.883 RESID 11 (R): HA 4.340 4.340 4.002 0.338 RESID 11 (R): H 8.407 8.407 8.062 0.345 RESID 12 (R): HA 4.366 4.366 4.291 0.075 RESID 12 (R): H 8.459 8.459 7.961 0.498 RESID 13 (M): HA 4.362 4.362 4.791 -0.429 RESID 13 (M): H 8.411 8.411 7.597 0.814 RESID 14 (K): HA 4.501 4.501 4.273 0.228 RESID 14 (K): H 8.414 8.414 7.768 0.646 RESID 15 (W): HA 4.763 4.763 4.544 0.219 RESID 15 (W): H 8.273 8.273 7.958 0.315 RESID 16 (K): HA 4.335 4.335 4.157 0.178 RESID 16 (K): H 8.137 8.137 8.251 -0.114 N HA C CA CB H RESID 3 (Q): ----- 0.287 ----- ----- ----- 0.261 RESID 4 (I): ----- -0.377 ----- ----- ----- 0.547 RESID 5 (K): ----- 0.128 ----- ----- ----- 0.018 RESID 6 (I): ----- 0.294 ----- ----- ----- 0.364 RESID 7 (W): ----- 0.398 ----- ----- ----- 0.603 RESID 8 (F): ----- 0.371 ----- ----- ----- 0.128 RESID 9 (Q): ----- 0.215 ----- ----- ----- -0.293 RESID 10 (N): ----- 0.338 ----- ----- ----- 0.883 RESID 11 (R): ----- 0.338 ----- ----- ----- 0.345 RESID 12 (R): ----- 0.075 ----- ----- ----- 0.498 RESID 13 (M): ----- -0.429 ----- ----- ----- 0.814 RESID 14 (K): ----- 0.228 ----- ----- ----- 0.646 RESID 15 (W): ----- 0.219 ----- ----- ----- 0.315 RESID 16 (K): ----- 0.178 ----- ----- ----- -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 15 Average Difference: -0.158 +/- 0.247 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: 0.492 ppm Count: 15 Average Difference: -0.372 +/- 0.333 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.447 4.447 4.478 -0.031 RESID 2 (R): H 8.940 8.940 8.057 0.883 RESID 3 (Q): HA 4.446 4.446 4.365 0.081 RESID 3 (Q): H 8.713 8.713 8.286 0.427 RESID 4 (I): HA 4.233 4.233 4.336 -0.103 RESID 4 (I): H 8.461 8.461 7.683 0.778 RESID 5 (K): HA 4.368 4.368 4.770 -0.402 RESID 5 (K): H 8.535 8.535 8.330 0.205 RESID 6 (I): HA 4.209 4.209 3.835 0.374 RESID 6 (I): H 8.277 8.277 8.563 -0.286 RESID 7 (W): HA 4.716 4.716 4.319 0.397 RESID 7 (W): H 8.389 8.389 7.860 0.529 RESID 8 (F): HA 4.582 4.582 4.494 0.088 RESID 8 (F): H 8.195 8.195 7.939 0.256 RESID 9 (Q): HA 4.213 4.213 4.105 0.108 RESID 9 (Q): H 8.362 8.362 8.596 -0.234 RESID 10 (N): HA 4.712 4.712 4.393 0.319 RESID 10 (N): H 8.560 8.560 7.711 0.849 RESID 11 (R): HA 4.340 4.340 4.465 -0.125 RESID 11 (R): H 8.407 8.407 7.247 1.160 RESID 12 (R): HA 4.366 4.366 4.430 -0.064 RESID 12 (R): H 8.459 8.459 8.092 0.367 RESID 13 (M): HA 4.362 4.362 4.759 -0.397 RESID 13 (M): H 8.411 8.411 7.967 0.444 RESID 14 (K): HA 4.501 4.501 4.259 0.242 RESID 14 (K): H 8.414 8.414 8.172 0.242 RESID 15 (W): HA 4.763 4.763 4.548 0.215 RESID 15 (W): H 8.273 8.273 8.118 0.155 RESID 16 (K): HA 4.335 4.335 4.149 0.186 RESID 16 (K): H 8.137 8.137 8.525 -0.388 N HA C CA CB H RESID 3 (Q): ----- 0.081 ----- ----- ----- 0.427 RESID 4 (I): ----- -0.103 ----- ----- ----- 0.778 RESID 5 (K): ----- -0.402 ----- ----- ----- 0.205 RESID 6 (I): ----- 0.374 ----- ----- ----- -0.286 RESID 7 (W): ----- 0.397 ----- ----- ----- 0.529 RESID 8 (F): ----- 0.088 ----- ----- ----- 0.256 RESID 9 (Q): ----- 0.108 ----- ----- ----- -0.234 RESID 10 (N): ----- 0.319 ----- ----- ----- 0.849 RESID 11 (R): ----- -0.125 ----- ----- ----- 1.160 RESID 12 (R): ----- -0.064 ----- ----- ----- 0.367 RESID 13 (M): ----- -0.397 ----- ----- ----- 0.444 RESID 14 (K): ----- 0.242 ----- ----- ----- 0.242 RESID 15 (W): ----- 0.215 ----- ----- ----- 0.155 RESID 16 (K): ----- 0.186 ----- ----- ----- -0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 15 Average Difference: -0.059 +/- 0.248 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: 0.561 ppm Count: 15 Average Difference: -0.359 +/- 0.446 ppm