For BMRB entry 18519: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.452 -0.284 RESID 11 (G): H 7.907 7.907 7.969 -0.062 RESID 12 (D): HA 4.308 4.308 4.484 -0.176 RESID 12 (D): H 8.095 8.095 8.193 -0.098 RESID 13 (K): HA 3.841 3.841 4.178 -0.337 RESID 13 (K): H 7.740 7.740 7.844 -0.104 RESID 14 (L): HA 3.781 3.781 4.364 -0.583 RESID 14 (L): H 7.595 7.595 8.085 -0.490 RESID 15 (W): HA 4.084 4.084 4.623 -0.539 RESID 15 (W): H 7.627 7.627 8.030 -0.403 RESID 16 (Q): HA 3.529 3.529 4.448 -0.919 RESID 16 (Q): H 7.522 7.522 8.407 -0.885 RESID 17 (I): HA 3.363 3.363 4.191 -0.828 RESID 17 (I): H 7.592 7.592 7.801 -0.209 RESID 18 (Y): HA 3.853 3.853 4.630 -0.777 RESID 18 (Y): H 7.939 7.939 8.283 -0.344 RESID 19 (L): HA 3.618 3.618 3.933 -0.315 RESID 19 (L): H 8.001 8.001 8.367 -0.366 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- -0.062 RESID 12 (D): ----- -0.176 ----- ----- ----- -0.098 RESID 13 (K): ----- -0.337 ----- ----- ----- -0.104 RESID 14 (L): ----- -0.583 ----- ----- ----- -0.490 RESID 15 (W): ----- -0.539 ----- ----- ----- -0.403 RESID 16 (Q): ----- -0.919 ----- ----- ----- -0.885 RESID 17 (I): ----- -0.828 ----- ----- ----- -0.209 RESID 18 (Y): ----- -0.777 ----- ----- ----- -0.344 RESID 19 (L): ----- -0.315 ----- ----- ----- -0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 12 Average Difference: 0.394 +/- 0.333 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: 0.398 ppm Count: 10 Average Difference: 0.325 +/- 0.244 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.262 -0.094 RESID 11 (G): H 7.907 7.907 8.389 -0.482 RESID 12 (D): HA 4.308 4.308 4.630 -0.322 RESID 12 (D): H 8.095 8.095 8.250 -0.155 RESID 13 (K): HA 3.841 3.841 4.168 -0.327 RESID 13 (K): H 7.740 7.740 8.268 -0.528 RESID 14 (L): HA 3.781 3.781 4.377 -0.596 RESID 14 (L): H 7.595 7.595 7.908 -0.313 RESID 15 (W): HA 4.084 4.084 4.900 -0.816 RESID 15 (W): H 7.627 7.627 8.121 -0.494 RESID 16 (Q): HA 3.529 3.529 4.515 -0.986 RESID 16 (Q): H 7.522 7.522 8.818 -1.296 RESID 17 (I): HA 3.363 3.363 4.334 -0.971 RESID 17 (I): H 7.592 7.592 7.761 -0.169 RESID 18 (Y): HA 3.853 3.853 4.590 -0.737 RESID 18 (Y): H 7.939 7.939 8.160 -0.221 RESID 19 (L): HA 3.618 3.618 4.005 -0.387 RESID 19 (L): H 8.001 8.001 8.231 -0.230 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- -0.482 RESID 12 (D): ----- -0.322 ----- ----- ----- -0.155 RESID 13 (K): ----- -0.327 ----- ----- ----- -0.528 RESID 14 (L): ----- -0.596 ----- ----- ----- -0.313 RESID 15 (W): ----- -0.816 ----- ----- ----- -0.494 RESID 16 (Q): ----- -0.986 ----- ----- ----- -1.296 RESID 17 (I): ----- -0.971 ----- ----- ----- -0.169 RESID 18 (Y): ----- -0.737 ----- ----- ----- -0.221 RESID 19 (L): ----- -0.387 ----- ----- ----- -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.569 ppm Count: 12 Average Difference: 0.457 +/- 0.353 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: 0.519 ppm Count: 10 Average Difference: 0.398 +/- 0.351 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 7.812 0.356 RESID 11 (G): H 7.907 7.907 8.620 -0.713 RESID 12 (D): HA 4.308 4.308 4.461 -0.153 RESID 12 (D): H 8.095 8.095 8.221 -0.126 RESID 13 (K): HA 3.841 3.841 4.139 -0.298 RESID 13 (K): H 7.740 7.740 7.872 -0.132 RESID 14 (L): HA 3.781 3.781 4.218 -0.437 RESID 14 (L): H 7.595 7.595 7.422 0.173 RESID 15 (W): HA 4.084 4.084 4.583 -0.499 RESID 15 (W): H 7.627 7.627 7.910 -0.283 RESID 16 (Q): HA 3.529 3.529 4.455 -0.926 RESID 16 (Q): H 7.522 7.522 8.014 -0.492 RESID 17 (I): HA 3.363 3.363 4.319 -0.956 RESID 17 (I): H 7.592 7.592 7.408 0.184 RESID 18 (Y): HA 3.853 3.853 4.603 -0.750 RESID 18 (Y): H 7.939 7.939 8.161 -0.222 RESID 19 (L): HA 3.618 3.618 3.898 -0.280 RESID 19 (L): H 8.001 8.001 8.192 -0.191 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- -0.713 RESID 12 (D): ----- -0.153 ----- ----- ----- -0.126 RESID 13 (K): ----- -0.298 ----- ----- ----- -0.132 RESID 14 (L): ----- -0.437 ----- ----- ----- 0.173 RESID 15 (W): ----- -0.499 ----- ----- ----- -0.283 RESID 16 (Q): ----- -0.926 ----- ----- ----- -0.492 RESID 17 (I): ----- -0.956 ----- ----- ----- 0.184 RESID 18 (Y): ----- -0.750 ----- ----- ----- -0.222 RESID 19 (L): ----- -0.280 ----- ----- ----- -0.191 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.524 ppm Count: 12 Average Difference: 0.378 +/- 0.379 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: 0.338 ppm Count: 10 Average Difference: 0.144 +/- 0.322 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.540 -0.372 RESID 11 (G): H 7.907 7.907 7.688 0.219 RESID 12 (D): HA 4.308 4.308 4.462 -0.154 RESID 12 (D): H 8.095 8.095 8.384 -0.289 RESID 13 (K): HA 3.841 3.841 4.074 -0.233 RESID 13 (K): H 7.740 7.740 8.003 -0.263 RESID 14 (L): HA 3.781 3.781 4.118 -0.337 RESID 14 (L): H 7.595 7.595 7.839 -0.244 RESID 15 (W): HA 4.084 4.084 3.922 0.162 RESID 15 (W): H 7.627 7.627 8.289 -0.662 RESID 16 (Q): HA 3.529 3.529 4.427 -0.898 RESID 16 (Q): H 7.522 7.522 8.011 -0.489 RESID 17 (I): HA 3.363 3.363 4.125 -0.762 RESID 17 (I): H 7.592 7.592 7.644 -0.052 RESID 18 (Y): HA 3.853 3.853 4.609 -0.756 RESID 18 (Y): H 7.939 7.939 8.390 -0.451 RESID 19 (L): HA 3.618 3.618 4.143 -0.525 RESID 19 (L): H 8.001 8.001 8.412 -0.411 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- 0.219 RESID 12 (D): ----- -0.154 ----- ----- ----- -0.289 RESID 13 (K): ----- -0.233 ----- ----- ----- -0.263 RESID 14 (L): ----- -0.337 ----- ----- ----- -0.244 RESID 15 (W): ----- 0.162 ----- ----- ----- -0.662 RESID 16 (Q): ----- -0.898 ----- ----- ----- -0.489 RESID 17 (I): ----- -0.762 ----- ----- ----- -0.052 RESID 18 (Y): ----- -0.756 ----- ----- ----- -0.451 RESID 19 (L): ----- -0.525 ----- ----- ----- -0.411 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 12 Average Difference: 0.360 +/- 0.319 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: 0.381 ppm Count: 10 Average Difference: 0.301 +/- 0.245 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.281 -0.114 RESID 11 (G): H 7.907 7.907 7.404 0.503 RESID 12 (D): HA 4.308 4.308 4.510 -0.202 RESID 12 (D): H 8.095 8.095 8.207 -0.112 RESID 13 (K): HA 3.841 3.841 4.110 -0.269 RESID 13 (K): H 7.740 7.740 7.466 0.274 RESID 14 (L): HA 3.781 3.781 4.238 -0.457 RESID 14 (L): H 7.595 7.595 7.617 -0.022 RESID 15 (W): HA 4.084 4.084 4.401 -0.317 RESID 15 (W): H 7.627 7.627 7.822 -0.195 RESID 16 (Q): HA 3.529 3.529 4.594 -1.065 RESID 16 (Q): H 7.522 7.522 8.623 -1.101 RESID 17 (I): HA 3.363 3.363 4.369 -1.006 RESID 17 (I): H 7.592 7.592 7.546 0.046 RESID 18 (Y): HA 3.853 3.853 4.631 -0.778 RESID 18 (Y): H 7.939 7.939 8.145 -0.206 RESID 19 (L): HA 3.618 3.618 3.964 -0.346 RESID 19 (L): H 8.001 8.001 8.331 -0.330 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- 0.503 RESID 12 (D): ----- -0.202 ----- ----- ----- -0.112 RESID 13 (K): ----- -0.269 ----- ----- ----- 0.274 RESID 14 (L): ----- -0.457 ----- ----- ----- -0.022 RESID 15 (W): ----- -0.317 ----- ----- ----- -0.195 RESID 16 (Q): ----- -1.065 ----- ----- ----- -1.101 RESID 17 (I): ----- -1.006 ----- ----- ----- 0.046 RESID 18 (Y): ----- -0.778 ----- ----- ----- -0.206 RESID 19 (L): ----- -0.346 ----- ----- ----- -0.330 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.626 ppm Count: 12 Average Difference: 0.562 +/- 0.288 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: 0.419 ppm Count: 10 Average Difference: 0.126 +/- 0.422 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.217 -0.049 RESID 11 (G): H 7.907 7.907 7.810 0.097 RESID 12 (D): HA 4.308 4.308 4.679 -0.371 RESID 12 (D): H 8.095 8.095 8.214 -0.119 RESID 13 (K): HA 3.841 3.841 4.131 -0.290 RESID 13 (K): H 7.740 7.740 7.977 -0.237 RESID 14 (L): HA 3.781 3.781 4.209 -0.428 RESID 14 (L): H 7.595 7.595 7.761 -0.166 RESID 15 (W): HA 4.084 4.084 4.298 -0.214 RESID 15 (W): H 7.627 7.627 8.621 -0.994 RESID 16 (Q): HA 3.529 3.529 4.651 -1.122 RESID 16 (Q): H 7.522 7.522 8.401 -0.879 RESID 17 (I): HA 3.363 3.363 4.334 -0.971 RESID 17 (I): H 7.592 7.592 7.721 -0.129 RESID 18 (Y): HA 3.853 3.853 4.651 -0.798 RESID 18 (Y): H 7.939 7.939 8.026 -0.087 RESID 19 (L): HA 3.618 3.618 4.022 -0.404 RESID 19 (L): H 8.001 8.001 8.397 -0.396 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- 0.097 RESID 12 (D): ----- -0.371 ----- ----- ----- -0.119 RESID 13 (K): ----- -0.290 ----- ----- ----- -0.237 RESID 14 (L): ----- -0.428 ----- ----- ----- -0.166 RESID 15 (W): ----- -0.214 ----- ----- ----- -0.994 RESID 16 (Q): ----- -1.122 ----- ----- ----- -0.879 RESID 17 (I): ----- -0.971 ----- ----- ----- -0.129 RESID 18 (Y): ----- -0.798 ----- ----- ----- -0.087 RESID 19 (L): ----- -0.404 ----- ----- ----- -0.396 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.572 ppm Count: 12 Average Difference: 0.470 +/- 0.339 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: 0.453 ppm Count: 10 Average Difference: 0.296 +/- 0.361 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.207 -0.039 RESID 11 (G): H 7.907 7.907 8.095 -0.188 RESID 12 (D): HA 4.308 4.308 4.437 -0.129 RESID 12 (D): H 8.095 8.095 7.824 0.271 RESID 13 (K): HA 3.841 3.841 4.185 -0.344 RESID 13 (K): H 7.740 7.740 7.520 0.220 RESID 14 (L): HA 3.781 3.781 4.127 -0.346 RESID 14 (L): H 7.595 7.595 7.474 0.121 RESID 15 (W): HA 4.084 4.084 4.390 -0.306 RESID 15 (W): H 7.627 7.627 8.553 -0.926 RESID 16 (Q): HA 3.529 3.529 4.520 -0.991 RESID 16 (Q): H 7.522 7.522 8.752 -1.230 RESID 17 (I): HA 3.363 3.363 4.284 -0.921 RESID 17 (I): H 7.592 7.592 7.596 -0.004 RESID 18 (Y): HA 3.853 3.853 4.647 -0.794 RESID 18 (Y): H 7.939 7.939 8.275 -0.336 RESID 19 (L): HA 3.618 3.618 4.005 -0.387 RESID 19 (L): H 8.001 8.001 8.235 -0.234 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- -0.188 RESID 12 (D): ----- -0.129 ----- ----- ----- 0.271 RESID 13 (K): ----- -0.344 ----- ----- ----- 0.220 RESID 14 (L): ----- -0.346 ----- ----- ----- 0.121 RESID 15 (W): ----- -0.306 ----- ----- ----- -0.926 RESID 16 (Q): ----- -0.991 ----- ----- ----- -1.230 RESID 17 (I): ----- -0.921 ----- ----- ----- -0.004 RESID 18 (Y): ----- -0.794 ----- ----- ----- -0.336 RESID 19 (L): ----- -0.387 ----- ----- ----- -0.234 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 12 Average Difference: 0.379 +/- 0.340 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: 10 Average Difference: 0.234 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.481 -0.313 RESID 11 (G): H 7.907 7.907 8.556 -0.649 RESID 12 (D): HA 4.308 4.308 4.315 -0.007 RESID 12 (D): H 8.095 8.095 8.443 -0.348 RESID 13 (K): HA 3.841 3.841 4.085 -0.244 RESID 13 (K): H 7.740 7.740 7.555 0.185 RESID 14 (L): HA 3.781 3.781 4.125 -0.344 RESID 14 (L): H 7.595 7.595 7.471 0.124 RESID 15 (W): HA 4.084 4.084 4.196 -0.112 RESID 15 (W): H 7.627 7.627 8.483 -0.856 RESID 16 (Q): HA 3.529 3.529 4.594 -1.065 RESID 16 (Q): H 7.522 7.522 8.704 -1.182 RESID 17 (I): HA 3.363 3.363 4.257 -0.894 RESID 17 (I): H 7.592 7.592 7.380 0.212 RESID 18 (Y): HA 3.853 3.853 4.480 -0.627 RESID 18 (Y): H 7.939 7.939 8.084 -0.145 RESID 19 (L): HA 3.618 3.618 3.987 -0.369 RESID 19 (L): H 8.001 8.001 8.347 -0.346 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- -0.649 RESID 12 (D): ----- -0.007 ----- ----- ----- -0.348 RESID 13 (K): ----- -0.244 ----- ----- ----- 0.185 RESID 14 (L): ----- -0.344 ----- ----- ----- 0.124 RESID 15 (W): ----- -0.112 ----- ----- ----- -0.856 RESID 16 (Q): ----- -1.065 ----- ----- ----- -1.182 RESID 17 (I): ----- -0.894 ----- ----- ----- 0.212 RESID 18 (Y): ----- -0.627 ----- ----- ----- -0.145 RESID 19 (L): ----- -0.369 ----- ----- ----- -0.346 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 12 Average Difference: 0.318 +/- 0.364 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: 0.548 ppm Count: 10 Average Difference: 0.332 +/- 0.460 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.259 -0.091 RESID 11 (G): H 7.907 7.907 8.260 -0.353 RESID 12 (D): HA 4.308 4.308 4.735 -0.427 RESID 12 (D): H 8.095 8.095 7.832 0.263 RESID 13 (K): HA 3.841 3.841 4.177 -0.336 RESID 13 (K): H 7.740 7.740 7.839 -0.099 RESID 14 (L): HA 3.781 3.781 4.092 -0.311 RESID 14 (L): H 7.595 7.595 7.914 -0.319 RESID 15 (W): HA 4.084 4.084 4.337 -0.253 RESID 15 (W): H 7.627 7.627 8.120 -0.493 RESID 16 (Q): HA 3.529 3.529 4.531 -1.002 RESID 16 (Q): H 7.522 7.522 8.355 -0.833 RESID 17 (I): HA 3.363 3.363 4.282 -0.919 RESID 17 (I): H 7.592 7.592 7.633 -0.041 RESID 18 (Y): HA 3.853 3.853 4.620 -0.767 RESID 18 (Y): H 7.939 7.939 8.190 -0.251 RESID 19 (L): HA 3.618 3.618 4.059 -0.441 RESID 19 (L): H 8.001 8.001 8.336 -0.335 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- -0.353 RESID 12 (D): ----- -0.427 ----- ----- ----- 0.263 RESID 13 (K): ----- -0.336 ----- ----- ----- -0.099 RESID 14 (L): ----- -0.311 ----- ----- ----- -0.319 RESID 15 (W): ----- -0.253 ----- ----- ----- -0.493 RESID 16 (Q): ----- -1.002 ----- ----- ----- -0.833 RESID 17 (I): ----- -0.919 ----- ----- ----- -0.041 RESID 18 (Y): ----- -0.767 ----- ----- ----- -0.251 RESID 19 (L): ----- -0.441 ----- ----- ----- -0.335 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 12 Average Difference: 0.416 +/- 0.314 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: 0.378 ppm Count: 10 Average Difference: 0.255 +/- 0.294 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (G): H 8.168 8.168 8.089 0.079 RESID 11 (G): H 7.907 7.907 7.856 0.051 RESID 12 (D): HA 4.308 4.308 4.372 -0.064 RESID 12 (D): H 8.095 8.095 8.502 -0.407 RESID 13 (K): HA 3.841 3.841 4.144 -0.303 RESID 13 (K): H 7.740 7.740 8.121 -0.381 RESID 14 (L): HA 3.781 3.781 4.228 -0.447 RESID 14 (L): H 7.595 7.595 7.566 0.029 RESID 15 (W): HA 4.084 4.084 4.472 -0.388 RESID 15 (W): H 7.627 7.627 8.064 -0.437 RESID 16 (Q): HA 3.529 3.529 4.582 -1.053 RESID 16 (Q): H 7.522 7.522 8.781 -1.259 RESID 17 (I): HA 3.363 3.363 4.276 -0.913 RESID 17 (I): H 7.592 7.592 7.416 0.176 RESID 18 (Y): HA 3.853 3.853 4.614 -0.761 RESID 18 (Y): H 7.939 7.939 8.066 -0.127 RESID 19 (L): HA 3.618 3.618 3.803 -0.185 RESID 19 (L): H 8.001 8.001 8.184 -0.183 N HA C CA CB H RESID 11 (G): ----- ----- ----- ----- ----- 0.051 RESID 12 (D): ----- -0.064 ----- ----- ----- -0.407 RESID 13 (K): ----- -0.303 ----- ----- ----- -0.381 RESID 14 (L): ----- -0.447 ----- ----- ----- 0.029 RESID 15 (W): ----- -0.388 ----- ----- ----- -0.437 RESID 16 (Q): ----- -1.053 ----- ----- ----- -1.259 RESID 17 (I): ----- -0.913 ----- ----- ----- 0.176 RESID 18 (Y): ----- -0.761 ----- ----- ----- -0.127 RESID 19 (L): ----- -0.185 ----- ----- ----- -0.183 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.561 ppm Count: 12 Average Difference: 0.468 +/- 0.323 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: 0.467 ppm Count: 10 Average Difference: 0.246 +/- 0.418 ppm