For BMRB entry 18284: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.332 -0.096 RESID 2 (R): H 8.942 8.942 8.624 0.318 RESID 3 (S): HA 4.291 4.291 4.510 -0.219 RESID 3 (S): H 8.634 8.634 8.385 0.249 RESID 4 (N): HA 4.534 4.534 4.577 -0.043 RESID 4 (N): H 8.420 8.420 8.862 -0.442 RESID 5 (F): HA 4.437 4.437 4.140 0.297 RESID 5 (F): H 8.138 8.138 7.466 0.672 RESID 6 (H): HA 4.734 4.734 4.287 0.447 RESID 6 (H): H 8.255 8.255 7.888 0.367 RESID 8 (L): HA 4.195 4.195 4.292 -0.097 RESID 8 (L): H 8.317 8.317 7.660 0.657 RESID 9 (A): HA 4.159 4.159 3.602 0.557 RESID 9 (A): H 8.280 8.280 7.950 0.330 RESID 10 (A): HA 4.118 4.118 4.009 0.109 RESID 10 (A): H 8.308 8.308 8.008 0.300 RESID 11 (S): HA 4.230 4.230 4.219 0.011 RESID 11 (S): H 8.141 8.141 7.734 0.407 RESID 12 (F): HA 4.467 4.467 4.355 0.112 RESID 12 (F): H 8.081 8.081 8.715 -0.634 RESID 13 (I): HA 3.925 3.925 3.962 -0.037 RESID 13 (I): H 7.944 7.944 8.340 -0.396 RESID 14 (V): HA 3.867 3.867 3.783 0.084 RESID 14 (V): H 8.152 8.152 8.609 -0.457 RESID 15 (R): HA 4.192 4.192 4.269 -0.077 RESID 15 (R): H 8.436 8.436 7.793 0.643 RESID 16 (C): HA 4.231 4.231 4.313 -0.082 RESID 16 (C): H 8.368 8.368 7.869 0.499 RESID 17 (A): HA 4.088 4.088 4.090 -0.002 RESID 17 (A): H 8.377 8.377 8.453 -0.076 RESID 18 (F): HA 4.471 4.471 4.202 0.269 RESID 18 (F): H 8.046 8.046 8.205 -0.159 RESID 19 (E): HA 4.030 4.030 3.977 0.053 RESID 19 (E): H 8.230 8.230 7.967 0.263 RESID 20 (H): HA 4.540 4.540 4.419 0.121 RESID 20 (H): H 8.478 8.478 8.600 -0.122 RESID 21 (S): HA 4.265 4.265 4.341 -0.076 RESID 21 (S): H 8.252 8.252 7.743 0.509 RESID 22 (R): HA 4.144 4.144 3.907 0.237 RESID 22 (R): H 8.280 8.280 7.913 0.367 RESID 23 (R): HA 4.027 4.027 4.104 -0.077 RESID 24 (F): HA 4.590 4.590 4.458 0.132 RESID 24 (F): H 8.302 8.302 8.213 0.089 N HA C CA CB H RESID 3 (S): ----- -0.219 ----- ----- ----- 0.249 RESID 4 (N): ----- -0.043 ----- ----- ----- -0.442 RESID 5 (F): ----- 0.297 ----- ----- ----- 0.672 RESID 6 (H): ----- 0.447 ----- ----- ----- 0.367 RESID 8 (L): ----- -0.097 ----- ----- ----- 0.657 RESID 9 (A): ----- 0.557 ----- ----- ----- 0.330 RESID 10 (A): ----- 0.109 ----- ----- ----- 0.300 RESID 11 (S): ----- 0.011 ----- ----- ----- 0.407 RESID 12 (F): ----- 0.112 ----- ----- ----- -0.634 RESID 13 (I): ----- -0.037 ----- ----- ----- -0.396 RESID 14 (V): ----- 0.084 ----- ----- ----- -0.457 RESID 15 (R): ----- -0.077 ----- ----- ----- 0.643 RESID 16 (C): ----- -0.082 ----- ----- ----- 0.499 RESID 17 (A): ----- -0.002 ----- ----- ----- -0.076 RESID 18 (F): ----- 0.269 ----- ----- ----- -0.159 RESID 19 (E): ----- 0.053 ----- ----- ----- 0.263 RESID 20 (H): ----- 0.121 ----- ----- ----- -0.122 RESID 21 (S): ----- -0.076 ----- ----- ----- 0.509 RESID 22 (R): ----- 0.237 ----- ----- ----- 0.367 RESID 23 (R): ----- -0.077 ----- ----- ----- ----- RESID 24 (F): ----- 0.132 ----- ----- ----- 0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 22 Average Difference: -0.074 +/- 0.191 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: 21 Average Difference: -0.161 +/- 0.396 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.303 -0.067 RESID 2 (R): H 8.942 8.942 8.343 0.599 RESID 3 (S): HA 4.291 4.291 4.298 -0.007 RESID 3 (S): H 8.634 8.634 8.497 0.137 RESID 4 (N): HA 4.534 4.534 4.540 -0.006 RESID 4 (N): H 8.420 8.420 8.768 -0.348 RESID 5 (F): HA 4.437 4.437 4.134 0.303 RESID 5 (F): H 8.138 8.138 7.866 0.272 RESID 6 (H): HA 4.734 4.734 4.256 0.478 RESID 6 (H): H 8.255 8.255 7.973 0.282 RESID 8 (L): HA 4.195 4.195 4.297 -0.102 RESID 8 (L): H 8.317 8.317 7.667 0.650 RESID 9 (A): HA 4.159 4.159 3.599 0.560 RESID 9 (A): H 8.280 8.280 7.948 0.332 RESID 10 (A): HA 4.118 4.118 4.003 0.115 RESID 10 (A): H 8.308 8.308 8.015 0.293 RESID 11 (S): HA 4.230 4.230 4.272 -0.042 RESID 11 (S): H 8.141 8.141 7.803 0.338 RESID 12 (F): HA 4.467 4.467 4.343 0.124 RESID 12 (F): H 8.081 8.081 8.645 -0.564 RESID 13 (I): HA 3.925 3.925 3.915 0.010 RESID 13 (I): H 7.944 7.944 8.304 -0.360 RESID 14 (V): HA 3.867 3.867 3.495 0.372 RESID 14 (V): H 8.152 8.152 8.535 -0.383 RESID 15 (R): HA 4.192 4.192 4.352 -0.160 RESID 15 (R): H 8.436 8.436 7.723 0.713 RESID 16 (C): HA 4.231 4.231 4.303 -0.072 RESID 16 (C): H 8.368 8.368 7.790 0.578 RESID 17 (A): HA 4.088 4.088 3.963 0.125 RESID 17 (A): H 8.377 8.377 8.158 0.219 RESID 18 (F): HA 4.471 4.471 4.205 0.266 RESID 18 (F): H 8.046 8.046 7.679 0.367 RESID 19 (E): HA 4.030 4.030 4.109 -0.079 RESID 19 (E): H 8.230 8.230 8.064 0.166 RESID 20 (H): HA 4.540 4.540 4.396 0.144 RESID 20 (H): H 8.478 8.478 8.581 -0.103 RESID 21 (S): HA 4.265 4.265 4.580 -0.315 RESID 21 (S): H 8.252 8.252 7.866 0.386 RESID 22 (R): HA 4.144 4.144 4.104 0.040 RESID 22 (R): H 8.280 8.280 8.153 0.127 RESID 23 (R): HA 4.027 4.027 4.125 -0.098 RESID 24 (F): HA 4.590 4.590 4.499 0.091 RESID 24 (F): H 8.302 8.302 8.327 -0.025 N HA C CA CB H RESID 3 (S): ----- -0.007 ----- ----- ----- 0.137 RESID 4 (N): ----- -0.006 ----- ----- ----- -0.348 RESID 5 (F): ----- 0.303 ----- ----- ----- 0.272 RESID 6 (H): ----- 0.478 ----- ----- ----- 0.282 RESID 8 (L): ----- -0.102 ----- ----- ----- 0.650 RESID 9 (A): ----- 0.560 ----- ----- ----- 0.332 RESID 10 (A): ----- 0.115 ----- ----- ----- 0.293 RESID 11 (S): ----- -0.042 ----- ----- ----- 0.338 RESID 12 (F): ----- 0.124 ----- ----- ----- -0.564 RESID 13 (I): ----- 0.010 ----- ----- ----- -0.360 RESID 14 (V): ----- 0.372 ----- ----- ----- -0.383 RESID 15 (R): ----- -0.160 ----- ----- ----- 0.713 RESID 16 (C): ----- -0.072 ----- ----- ----- 0.578 RESID 17 (A): ----- 0.125 ----- ----- ----- 0.219 RESID 18 (F): ----- 0.266 ----- ----- ----- 0.367 RESID 19 (E): ----- -0.079 ----- ----- ----- 0.166 RESID 20 (H): ----- 0.144 ----- ----- ----- -0.103 RESID 21 (S): ----- -0.315 ----- ----- ----- 0.386 RESID 22 (R): ----- 0.040 ----- ----- ----- 0.127 RESID 23 (R): ----- -0.098 ----- ----- ----- ----- RESID 24 (F): ----- 0.091 ----- ----- ----- -0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 22 Average Difference: -0.076 +/- 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: 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: 0.391 ppm Count: 21 Average Difference: -0.175 +/- 0.358 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.351 -0.115 RESID 2 (R): H 8.942 8.942 8.494 0.448 RESID 3 (S): HA 4.291 4.291 4.582 -0.291 RESID 3 (S): H 8.634 8.634 8.423 0.211 RESID 4 (N): HA 4.534 4.534 4.569 -0.035 RESID 4 (N): H 8.420 8.420 8.756 -0.336 RESID 5 (F): HA 4.437 4.437 4.080 0.357 RESID 5 (F): H 8.138 8.138 7.851 0.287 RESID 6 (H): HA 4.734 4.734 4.335 0.399 RESID 6 (H): H 8.255 8.255 7.967 0.288 RESID 8 (L): HA 4.195 4.195 4.241 -0.046 RESID 8 (L): H 8.317 8.317 7.615 0.702 RESID 9 (A): HA 4.159 4.159 3.513 0.646 RESID 9 (A): H 8.280 8.280 7.900 0.380 RESID 10 (A): HA 4.118 4.118 3.974 0.144 RESID 10 (A): H 8.308 8.308 8.030 0.278 RESID 11 (S): HA 4.230 4.230 4.199 0.031 RESID 11 (S): H 8.141 8.141 7.722 0.419 RESID 12 (F): HA 4.467 4.467 4.291 0.176 RESID 12 (F): H 8.081 8.081 8.590 -0.509 RESID 13 (I): HA 3.925 3.925 3.836 0.089 RESID 13 (I): H 7.944 7.944 8.307 -0.363 RESID 14 (V): HA 3.867 3.867 3.395 0.472 RESID 14 (V): H 8.152 8.152 8.474 -0.322 RESID 15 (R): HA 4.192 4.192 4.321 -0.129 RESID 15 (R): H 8.436 8.436 7.655 0.781 RESID 16 (C): HA 4.231 4.231 4.249 -0.018 RESID 16 (C): H 8.368 8.368 7.775 0.593 RESID 17 (A): HA 4.088 4.088 3.921 0.167 RESID 17 (A): H 8.377 8.377 8.141 0.236 RESID 18 (F): HA 4.471 4.471 4.193 0.278 RESID 18 (F): H 8.046 8.046 7.668 0.378 RESID 19 (E): HA 4.030 4.030 4.134 -0.104 RESID 19 (E): H 8.230 8.230 7.982 0.248 RESID 20 (H): HA 4.540 4.540 4.443 0.097 RESID 20 (H): H 8.478 8.478 8.626 -0.148 RESID 21 (S): HA 4.265 4.265 4.563 -0.298 RESID 21 (S): H 8.252 8.252 7.867 0.385 RESID 22 (R): HA 4.144 4.144 4.091 0.053 RESID 22 (R): H 8.280 8.280 8.140 0.140 RESID 23 (R): HA 4.027 4.027 4.112 -0.085 RESID 24 (F): HA 4.590 4.590 4.473 0.117 RESID 24 (F): H 8.302 8.302 8.291 0.011 N HA C CA CB H RESID 3 (S): ----- -0.291 ----- ----- ----- 0.211 RESID 4 (N): ----- -0.035 ----- ----- ----- -0.336 RESID 5 (F): ----- 0.357 ----- ----- ----- 0.287 RESID 6 (H): ----- 0.399 ----- ----- ----- 0.288 RESID 8 (L): ----- -0.046 ----- ----- ----- 0.702 RESID 9 (A): ----- 0.646 ----- ----- ----- 0.380 RESID 10 (A): ----- 0.144 ----- ----- ----- 0.278 RESID 11 (S): ----- 0.031 ----- ----- ----- 0.419 RESID 12 (F): ----- 0.176 ----- ----- ----- -0.509 RESID 13 (I): ----- 0.089 ----- ----- ----- -0.363 RESID 14 (V): ----- 0.472 ----- ----- ----- -0.322 RESID 15 (R): ----- -0.129 ----- ----- ----- 0.781 RESID 16 (C): ----- -0.018 ----- ----- ----- 0.593 RESID 17 (A): ----- 0.167 ----- ----- ----- 0.236 RESID 18 (F): ----- 0.278 ----- ----- ----- 0.378 RESID 19 (E): ----- -0.104 ----- ----- ----- 0.248 RESID 20 (H): ----- 0.097 ----- ----- ----- -0.148 RESID 21 (S): ----- -0.298 ----- ----- ----- 0.385 RESID 22 (R): ----- 0.053 ----- ----- ----- 0.140 RESID 23 (R): ----- -0.085 ----- ----- ----- ----- RESID 24 (F): ----- 0.117 ----- ----- ----- 0.011 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: 22 Average Difference: -0.087 +/- 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: 0.398 ppm Count: 21 Average Difference: -0.196 +/- 0.355 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.274 -0.038 RESID 2 (R): H 8.942 8.942 8.739 0.203 RESID 3 (S): HA 4.291 4.291 4.559 -0.268 RESID 3 (S): H 8.634 8.634 8.523 0.111 RESID 4 (N): HA 4.534 4.534 4.531 0.003 RESID 4 (N): H 8.420 8.420 8.379 0.041 RESID 5 (F): HA 4.437 4.437 4.107 0.330 RESID 5 (F): H 8.138 8.138 7.788 0.350 RESID 6 (H): HA 4.734 4.734 4.501 0.233 RESID 6 (H): H 8.255 8.255 7.970 0.285 RESID 8 (L): HA 4.195 4.195 4.232 -0.037 RESID 8 (L): H 8.317 8.317 7.625 0.692 RESID 9 (A): HA 4.159 4.159 3.597 0.562 RESID 9 (A): H 8.280 8.280 7.982 0.298 RESID 10 (A): HA 4.118 4.118 4.068 0.050 RESID 10 (A): H 8.308 8.308 8.067 0.241 RESID 11 (S): HA 4.230 4.230 4.271 -0.041 RESID 11 (S): H 8.141 8.141 7.798 0.343 RESID 12 (F): HA 4.467 4.467 4.282 0.185 RESID 12 (F): H 8.081 8.081 8.595 -0.514 RESID 13 (I): HA 3.925 3.925 3.882 0.043 RESID 13 (I): H 7.944 7.944 8.321 -0.377 RESID 14 (V): HA 3.867 3.867 3.704 0.163 RESID 14 (V): H 8.152 8.152 8.556 -0.404 RESID 15 (R): HA 4.192 4.192 4.177 0.015 RESID 15 (R): H 8.436 8.436 7.728 0.708 RESID 16 (C): HA 4.231 4.231 4.250 -0.019 RESID 16 (C): H 8.368 8.368 7.847 0.521 RESID 17 (A): HA 4.088 4.088 4.103 -0.015 RESID 17 (A): H 8.377 8.377 8.338 0.039 RESID 18 (F): HA 4.471 4.471 4.218 0.253 RESID 18 (F): H 8.046 8.046 8.108 -0.062 RESID 19 (E): HA 4.030 4.030 4.210 -0.180 RESID 19 (E): H 8.230 8.230 7.949 0.281 RESID 20 (H): HA 4.540 4.540 4.367 0.173 RESID 20 (H): H 8.478 8.478 8.593 -0.115 RESID 21 (S): HA 4.265 4.265 4.325 -0.060 RESID 21 (S): H 8.252 8.252 7.859 0.393 RESID 22 (R): HA 4.144 4.144 3.993 0.151 RESID 22 (R): H 8.280 8.280 8.012 0.268 RESID 23 (R): HA 4.027 4.027 4.115 -0.088 RESID 24 (F): HA 4.590 4.590 4.451 0.139 RESID 24 (F): H 8.302 8.302 8.288 0.014 N HA C CA CB H RESID 3 (S): ----- -0.268 ----- ----- ----- 0.111 RESID 4 (N): ----- 0.003 ----- ----- ----- 0.041 RESID 5 (F): ----- 0.330 ----- ----- ----- 0.350 RESID 6 (H): ----- 0.233 ----- ----- ----- 0.285 RESID 8 (L): ----- -0.037 ----- ----- ----- 0.692 RESID 9 (A): ----- 0.562 ----- ----- ----- 0.298 RESID 10 (A): ----- 0.050 ----- ----- ----- 0.241 RESID 11 (S): ----- -0.041 ----- ----- ----- 0.343 RESID 12 (F): ----- 0.185 ----- ----- ----- -0.514 RESID 13 (I): ----- 0.043 ----- ----- ----- -0.377 RESID 14 (V): ----- 0.163 ----- ----- ----- -0.404 RESID 15 (R): ----- 0.015 ----- ----- ----- 0.708 RESID 16 (C): ----- -0.019 ----- ----- ----- 0.521 RESID 17 (A): ----- -0.015 ----- ----- ----- 0.039 RESID 18 (F): ----- 0.253 ----- ----- ----- -0.062 RESID 19 (E): ----- -0.180 ----- ----- ----- 0.281 RESID 20 (H): ----- 0.173 ----- ----- ----- -0.115 RESID 21 (S): ----- -0.060 ----- ----- ----- 0.393 RESID 22 (R): ----- 0.151 ----- ----- ----- 0.268 RESID 23 (R): ----- -0.088 ----- ----- ----- ----- RESID 24 (F): ----- 0.139 ----- ----- ----- 0.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 22 Average Difference: -0.071 +/- 0.182 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: 0.357 ppm Count: 21 Average Difference: -0.158 +/- 0.327 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.297 -0.061 RESID 2 (R): H 8.942 8.942 8.633 0.309 RESID 3 (S): HA 4.291 4.291 4.429 -0.138 RESID 3 (S): H 8.634 8.634 8.363 0.271 RESID 4 (N): HA 4.534 4.534 4.570 -0.036 RESID 4 (N): H 8.420 8.420 8.845 -0.425 RESID 5 (F): HA 4.437 4.437 4.133 0.304 RESID 5 (F): H 8.138 8.138 7.415 0.723 RESID 6 (H): HA 4.734 4.734 4.325 0.409 RESID 6 (H): H 8.255 8.255 7.821 0.434 RESID 8 (L): HA 4.195 4.195 4.287 -0.092 RESID 8 (L): H 8.317 8.317 7.648 0.669 RESID 9 (A): HA 4.159 4.159 3.589 0.570 RESID 9 (A): H 8.280 8.280 7.952 0.328 RESID 10 (A): HA 4.118 4.118 4.046 0.072 RESID 10 (A): H 8.308 8.308 8.063 0.244 RESID 11 (S): HA 4.230 4.230 4.267 -0.037 RESID 11 (S): H 8.141 8.141 7.811 0.330 RESID 12 (F): HA 4.467 4.467 4.337 0.130 RESID 12 (F): H 8.081 8.081 8.634 -0.553 RESID 13 (I): HA 3.925 3.925 3.975 -0.050 RESID 13 (I): H 7.944 7.944 8.345 -0.401 RESID 14 (V): HA 3.867 3.867 3.800 0.067 RESID 14 (V): H 8.152 8.152 8.619 -0.467 RESID 15 (R): HA 4.192 4.192 4.255 -0.063 RESID 15 (R): H 8.436 8.436 7.835 0.601 RESID 16 (C): HA 4.231 4.231 4.315 -0.084 RESID 16 (C): H 8.368 8.368 7.853 0.515 RESID 17 (A): HA 4.088 4.088 4.094 -0.006 RESID 17 (A): H 8.377 8.377 8.388 -0.011 RESID 18 (F): HA 4.471 4.471 4.178 0.293 RESID 18 (F): H 8.046 8.046 8.175 -0.129 RESID 19 (E): HA 4.030 4.030 4.132 -0.102 RESID 19 (E): H 8.230 8.230 7.952 0.278 RESID 20 (H): HA 4.540 4.540 4.455 0.085 RESID 20 (H): H 8.478 8.478 8.651 -0.173 RESID 21 (S): HA 4.265 4.265 4.350 -0.085 RESID 21 (S): H 8.252 8.252 7.849 0.403 RESID 22 (R): HA 4.144 4.144 3.953 0.191 RESID 22 (R): H 8.280 8.280 7.957 0.323 RESID 23 (R): HA 4.027 4.027 4.149 -0.122 RESID 24 (F): HA 4.590 4.590 4.447 0.143 RESID 24 (F): H 8.302 8.302 8.237 0.065 N HA C CA CB H RESID 3 (S): ----- -0.138 ----- ----- ----- 0.271 RESID 4 (N): ----- -0.036 ----- ----- ----- -0.425 RESID 5 (F): ----- 0.304 ----- ----- ----- 0.723 RESID 6 (H): ----- 0.409 ----- ----- ----- 0.434 RESID 8 (L): ----- -0.092 ----- ----- ----- 0.669 RESID 9 (A): ----- 0.570 ----- ----- ----- 0.328 RESID 10 (A): ----- 0.072 ----- ----- ----- 0.244 RESID 11 (S): ----- -0.037 ----- ----- ----- 0.330 RESID 12 (F): ----- 0.130 ----- ----- ----- -0.553 RESID 13 (I): ----- -0.050 ----- ----- ----- -0.401 RESID 14 (V): ----- 0.067 ----- ----- ----- -0.467 RESID 15 (R): ----- -0.063 ----- ----- ----- 0.601 RESID 16 (C): ----- -0.084 ----- ----- ----- 0.515 RESID 17 (A): ----- -0.006 ----- ----- ----- -0.011 RESID 18 (F): ----- 0.293 ----- ----- ----- -0.129 RESID 19 (E): ----- -0.102 ----- ----- ----- 0.278 RESID 20 (H): ----- 0.085 ----- ----- ----- -0.173 RESID 21 (S): ----- -0.085 ----- ----- ----- 0.403 RESID 22 (R): ----- 0.191 ----- ----- ----- 0.323 RESID 23 (R): ----- -0.122 ----- ----- ----- ----- RESID 24 (F): ----- 0.143 ----- ----- ----- 0.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 22 Average Difference: -0.063 +/- 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: 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: 0.408 ppm Count: 21 Average Difference: -0.159 +/- 0.385 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.266 -0.030 RESID 2 (R): H 8.942 8.942 8.298 0.644 RESID 3 (S): HA 4.291 4.291 4.495 -0.204 RESID 3 (S): H 8.634 8.634 8.386 0.248 RESID 4 (N): HA 4.534 4.534 4.574 -0.040 RESID 4 (N): H 8.420 8.420 8.769 -0.349 RESID 5 (F): HA 4.437 4.437 4.127 0.310 RESID 5 (F): H 8.138 8.138 7.756 0.382 RESID 6 (H): HA 4.734 4.734 4.363 0.371 RESID 6 (H): H 8.255 8.255 7.838 0.417 RESID 8 (L): HA 4.195 4.195 4.268 -0.073 RESID 8 (L): H 8.317 8.317 7.630 0.687 RESID 9 (A): HA 4.159 4.159 3.553 0.606 RESID 9 (A): H 8.280 8.280 7.931 0.349 RESID 10 (A): HA 4.118 4.118 4.046 0.072 RESID 10 (A): H 8.308 8.308 8.036 0.272 RESID 11 (S): HA 4.230 4.230 4.277 -0.047 RESID 11 (S): H 8.141 8.141 7.801 0.340 RESID 12 (F): HA 4.467 4.467 4.333 0.134 RESID 12 (F): H 8.081 8.081 8.630 -0.549 RESID 13 (I): HA 3.925 3.925 3.900 0.025 RESID 13 (I): H 7.944 7.944 8.357 -0.413 RESID 14 (V): HA 3.867 3.867 3.693 0.174 RESID 14 (V): H 8.152 8.152 8.557 -0.405 RESID 15 (R): HA 4.192 4.192 4.268 -0.076 RESID 15 (R): H 8.436 8.436 7.758 0.678 RESID 16 (C): HA 4.231 4.231 4.328 -0.097 RESID 16 (C): H 8.368 8.368 7.847 0.521 RESID 17 (A): HA 4.088 4.088 4.047 0.041 RESID 17 (A): H 8.377 8.377 8.421 -0.044 RESID 18 (F): HA 4.471 4.471 4.204 0.267 RESID 18 (F): H 8.046 8.046 8.169 -0.123 RESID 19 (E): HA 4.030 4.030 4.154 -0.124 RESID 19 (E): H 8.230 8.230 8.000 0.230 RESID 20 (H): HA 4.540 4.540 4.422 0.118 RESID 20 (H): H 8.478 8.478 8.644 -0.166 RESID 21 (S): HA 4.265 4.265 4.455 -0.190 RESID 21 (S): H 8.252 8.252 7.907 0.345 RESID 22 (R): HA 4.144 4.144 4.034 0.110 RESID 22 (R): H 8.280 8.280 8.047 0.233 RESID 23 (R): HA 4.027 4.027 4.133 -0.106 RESID 24 (F): HA 4.590 4.590 4.455 0.135 RESID 24 (F): H 8.302 8.302 8.242 0.060 N HA C CA CB H RESID 3 (S): ----- -0.204 ----- ----- ----- 0.248 RESID 4 (N): ----- -0.040 ----- ----- ----- -0.349 RESID 5 (F): ----- 0.310 ----- ----- ----- 0.382 RESID 6 (H): ----- 0.371 ----- ----- ----- 0.417 RESID 8 (L): ----- -0.073 ----- ----- ----- 0.687 RESID 9 (A): ----- 0.606 ----- ----- ----- 0.349 RESID 10 (A): ----- 0.072 ----- ----- ----- 0.272 RESID 11 (S): ----- -0.047 ----- ----- ----- 0.340 RESID 12 (F): ----- 0.134 ----- ----- ----- -0.549 RESID 13 (I): ----- 0.025 ----- ----- ----- -0.413 RESID 14 (V): ----- 0.174 ----- ----- ----- -0.405 RESID 15 (R): ----- -0.076 ----- ----- ----- 0.678 RESID 16 (C): ----- -0.097 ----- ----- ----- 0.521 RESID 17 (A): ----- 0.041 ----- ----- ----- -0.044 RESID 18 (F): ----- 0.267 ----- ----- ----- -0.123 RESID 19 (E): ----- -0.124 ----- ----- ----- 0.230 RESID 20 (H): ----- 0.118 ----- ----- ----- -0.166 RESID 21 (S): ----- -0.190 ----- ----- ----- 0.345 RESID 22 (R): ----- 0.110 ----- ----- ----- 0.233 RESID 23 (R): ----- -0.106 ----- ----- ----- ----- RESID 24 (F): ----- 0.135 ----- ----- ----- 0.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 22 Average Difference: -0.062 +/- 0.197 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: 0.399 ppm Count: 21 Average Difference: -0.160 +/- 0.375 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.299 -0.063 RESID 2 (R): H 8.942 8.942 8.724 0.218 RESID 3 (S): HA 4.291 4.291 4.635 -0.344 RESID 3 (S): H 8.634 8.634 8.337 0.297 RESID 4 (N): HA 4.534 4.534 4.574 -0.040 RESID 4 (N): H 8.420 8.420 8.792 -0.372 RESID 5 (F): HA 4.437 4.437 4.124 0.313 RESID 5 (F): H 8.138 8.138 7.888 0.250 RESID 6 (H): HA 4.734 4.734 4.355 0.379 RESID 6 (H): H 8.255 8.255 7.909 0.346 RESID 8 (L): HA 4.195 4.195 4.200 -0.005 RESID 8 (L): H 8.317 8.317 7.639 0.678 RESID 9 (A): HA 4.159 4.159 3.583 0.576 RESID 9 (A): H 8.280 8.280 7.932 0.348 RESID 10 (A): HA 4.118 4.118 4.039 0.079 RESID 10 (A): H 8.308 8.308 8.036 0.272 RESID 11 (S): HA 4.230 4.230 4.250 -0.020 RESID 11 (S): H 8.141 8.141 7.718 0.423 RESID 12 (F): HA 4.467 4.467 4.304 0.163 RESID 12 (F): H 8.081 8.081 8.444 -0.363 RESID 13 (I): HA 3.925 3.925 3.886 0.039 RESID 13 (I): H 7.944 7.944 8.303 -0.359 RESID 14 (V): HA 3.867 3.867 3.759 0.108 RESID 14 (V): H 8.152 8.152 8.563 -0.411 RESID 15 (R): HA 4.192 4.192 4.164 0.028 RESID 15 (R): H 8.436 8.436 7.738 0.698 RESID 16 (C): HA 4.231 4.231 4.242 -0.011 RESID 16 (C): H 8.368 8.368 7.865 0.503 RESID 17 (A): HA 4.088 4.088 4.028 0.060 RESID 17 (A): H 8.377 8.377 8.352 0.025 RESID 18 (F): HA 4.471 4.471 4.208 0.263 RESID 18 (F): H 8.046 8.046 8.110 -0.064 RESID 19 (E): HA 4.030 4.030 4.055 -0.025 RESID 19 (E): H 8.230 8.230 7.959 0.271 RESID 20 (H): HA 4.540 4.540 4.376 0.164 RESID 20 (H): H 8.478 8.478 8.559 -0.081 RESID 21 (S): HA 4.265 4.265 4.390 -0.125 RESID 21 (S): H 8.252 8.252 7.749 0.503 RESID 22 (R): HA 4.144 4.144 3.932 0.212 RESID 22 (R): H 8.280 8.280 7.911 0.369 RESID 23 (R): HA 4.027 4.027 4.082 -0.055 RESID 24 (F): HA 4.590 4.590 4.413 0.177 RESID 24 (F): H 8.302 8.302 8.216 0.086 N HA C CA CB H RESID 3 (S): ----- -0.344 ----- ----- ----- 0.297 RESID 4 (N): ----- -0.040 ----- ----- ----- -0.372 RESID 5 (F): ----- 0.313 ----- ----- ----- 0.250 RESID 6 (H): ----- 0.379 ----- ----- ----- 0.346 RESID 8 (L): ----- -0.005 ----- ----- ----- 0.678 RESID 9 (A): ----- 0.576 ----- ----- ----- 0.348 RESID 10 (A): ----- 0.079 ----- ----- ----- 0.272 RESID 11 (S): ----- -0.020 ----- ----- ----- 0.423 RESID 12 (F): ----- 0.163 ----- ----- ----- -0.363 RESID 13 (I): ----- 0.039 ----- ----- ----- -0.359 RESID 14 (V): ----- 0.108 ----- ----- ----- -0.411 RESID 15 (R): ----- 0.028 ----- ----- ----- 0.698 RESID 16 (C): ----- -0.011 ----- ----- ----- 0.503 RESID 17 (A): ----- 0.060 ----- ----- ----- 0.025 RESID 18 (F): ----- 0.263 ----- ----- ----- -0.064 RESID 19 (E): ----- -0.025 ----- ----- ----- 0.271 RESID 20 (H): ----- 0.164 ----- ----- ----- -0.081 RESID 21 (S): ----- -0.125 ----- ----- ----- 0.503 RESID 22 (R): ----- 0.212 ----- ----- ----- 0.369 RESID 23 (R): ----- -0.055 ----- ----- ----- ----- RESID 24 (F): ----- 0.177 ----- ----- ----- 0.086 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 22 Average Difference: -0.085 +/- 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: 0.374 ppm Count: 21 Average Difference: -0.173 +/- 0.340 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.403 -0.167 RESID 2 (R): H 8.942 8.942 8.655 0.287 RESID 3 (S): HA 4.291 4.291 4.372 -0.081 RESID 3 (S): H 8.634 8.634 8.330 0.304 RESID 4 (N): HA 4.534 4.534 4.561 -0.027 RESID 4 (N): H 8.420 8.420 8.763 -0.343 RESID 5 (F): HA 4.437 4.437 4.115 0.322 RESID 5 (F): H 8.138 8.138 7.829 0.309 RESID 6 (H): HA 4.734 4.734 4.438 0.296 RESID 6 (H): H 8.255 8.255 8.024 0.231 RESID 8 (L): HA 4.195 4.195 4.227 -0.032 RESID 8 (L): H 8.317 8.317 7.619 0.698 RESID 9 (A): HA 4.159 4.159 3.552 0.607 RESID 9 (A): H 8.280 8.280 7.941 0.339 RESID 10 (A): HA 4.118 4.118 3.988 0.130 RESID 10 (A): H 8.308 8.308 8.055 0.253 RESID 11 (S): HA 4.230 4.230 4.209 0.021 RESID 11 (S): H 8.141 8.141 7.747 0.394 RESID 12 (F): HA 4.467 4.467 4.276 0.191 RESID 12 (F): H 8.081 8.081 8.562 -0.481 RESID 13 (I): HA 3.925 3.925 3.842 0.083 RESID 13 (I): H 7.944 7.944 8.304 -0.360 RESID 14 (V): HA 3.867 3.867 3.393 0.474 RESID 14 (V): H 8.152 8.152 8.473 -0.320 RESID 15 (R): HA 4.192 4.192 4.327 -0.135 RESID 15 (R): H 8.436 8.436 7.671 0.765 RESID 16 (C): HA 4.231 4.231 4.326 -0.095 RESID 16 (C): H 8.368 8.368 7.794 0.574 RESID 17 (A): HA 4.088 4.088 3.954 0.134 RESID 17 (A): H 8.377 8.377 8.167 0.210 RESID 18 (F): HA 4.471 4.471 4.234 0.237 RESID 18 (F): H 8.046 8.046 7.674 0.372 RESID 19 (E): HA 4.030 4.030 4.153 -0.123 RESID 19 (E): H 8.230 8.230 7.984 0.246 RESID 20 (H): HA 4.540 4.540 4.406 0.134 RESID 20 (H): H 8.478 8.478 8.580 -0.102 RESID 21 (S): HA 4.265 4.265 4.558 -0.293 RESID 21 (S): H 8.252 8.252 7.967 0.285 RESID 22 (R): HA 4.144 4.144 4.068 0.076 RESID 22 (R): H 8.280 8.280 8.126 0.154 RESID 23 (R): HA 4.027 4.027 4.135 -0.108 RESID 24 (F): HA 4.590 4.590 4.474 0.116 RESID 24 (F): H 8.302 8.302 8.293 0.009 N HA C CA CB H RESID 3 (S): ----- -0.081 ----- ----- ----- 0.304 RESID 4 (N): ----- -0.027 ----- ----- ----- -0.343 RESID 5 (F): ----- 0.322 ----- ----- ----- 0.309 RESID 6 (H): ----- 0.296 ----- ----- ----- 0.231 RESID 8 (L): ----- -0.032 ----- ----- ----- 0.698 RESID 9 (A): ----- 0.607 ----- ----- ----- 0.339 RESID 10 (A): ----- 0.130 ----- ----- ----- 0.253 RESID 11 (S): ----- 0.021 ----- ----- ----- 0.394 RESID 12 (F): ----- 0.191 ----- ----- ----- -0.481 RESID 13 (I): ----- 0.083 ----- ----- ----- -0.360 RESID 14 (V): ----- 0.474 ----- ----- ----- -0.320 RESID 15 (R): ----- -0.135 ----- ----- ----- 0.765 RESID 16 (C): ----- -0.095 ----- ----- ----- 0.574 RESID 17 (A): ----- 0.134 ----- ----- ----- 0.210 RESID 18 (F): ----- 0.237 ----- ----- ----- 0.372 RESID 19 (E): ----- -0.123 ----- ----- ----- 0.246 RESID 20 (H): ----- 0.134 ----- ----- ----- -0.102 RESID 21 (S): ----- -0.293 ----- ----- ----- 0.285 RESID 22 (R): ----- 0.076 ----- ----- ----- 0.154 RESID 23 (R): ----- -0.108 ----- ----- ----- ----- RESID 24 (F): ----- 0.116 ----- ----- ----- 0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 22 Average Difference: -0.080 +/- 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: 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: 21 Average Difference: -0.182 +/- 0.339 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.294 -0.058 RESID 2 (R): H 8.942 8.942 8.342 0.600 RESID 3 (S): HA 4.291 4.291 4.440 -0.149 RESID 3 (S): H 8.634 8.634 8.271 0.363 RESID 4 (N): HA 4.534 4.534 4.537 -0.003 RESID 4 (N): H 8.420 8.420 8.623 -0.203 RESID 5 (F): HA 4.437 4.437 4.141 0.296 RESID 5 (F): H 8.138 8.138 7.736 0.402 RESID 6 (H): HA 4.734 4.734 4.325 0.409 RESID 6 (H): H 8.255 8.255 7.807 0.448 RESID 8 (L): HA 4.195 4.195 4.281 -0.086 RESID 8 (L): H 8.317 8.317 7.650 0.667 RESID 9 (A): HA 4.159 4.159 3.595 0.564 RESID 9 (A): H 8.280 8.280 7.952 0.328 RESID 10 (A): HA 4.118 4.118 4.026 0.092 RESID 10 (A): H 8.308 8.308 7.997 0.311 RESID 11 (S): HA 4.230 4.230 4.254 -0.024 RESID 11 (S): H 8.141 8.141 7.754 0.387 RESID 12 (F): HA 4.467 4.467 4.351 0.116 RESID 12 (F): H 8.081 8.081 8.726 -0.645 RESID 13 (I): HA 3.925 3.925 3.927 -0.002 RESID 13 (I): H 7.944 7.944 8.333 -0.389 RESID 14 (V): HA 3.867 3.867 3.787 0.080 RESID 14 (V): H 8.152 8.152 8.579 -0.427 RESID 15 (R): HA 4.192 4.192 4.280 -0.088 RESID 15 (R): H 8.436 8.436 7.781 0.655 RESID 16 (C): HA 4.231 4.231 4.306 -0.075 RESID 16 (C): H 8.368 8.368 7.864 0.504 RESID 17 (A): HA 4.088 4.088 4.015 0.073 RESID 17 (A): H 8.377 8.377 8.368 0.009 RESID 18 (F): HA 4.471 4.471 4.192 0.279 RESID 18 (F): H 8.046 8.046 8.169 -0.123 RESID 19 (E): HA 4.030 4.030 4.190 -0.160 RESID 19 (E): H 8.230 8.230 7.978 0.252 RESID 20 (H): HA 4.540 4.540 4.444 0.096 RESID 20 (H): H 8.478 8.478 8.667 -0.189 RESID 21 (S): HA 4.265 4.265 4.492 -0.227 RESID 21 (S): H 8.252 8.252 7.918 0.334 RESID 22 (R): HA 4.144 4.144 4.027 0.117 RESID 22 (R): H 8.280 8.280 8.042 0.238 RESID 23 (R): HA 4.027 4.027 4.132 -0.105 RESID 24 (F): HA 4.590 4.590 4.461 0.129 RESID 24 (F): H 8.302 8.302 8.250 0.052 N HA C CA CB H RESID 3 (S): ----- -0.149 ----- ----- ----- 0.363 RESID 4 (N): ----- -0.003 ----- ----- ----- -0.203 RESID 5 (F): ----- 0.296 ----- ----- ----- 0.402 RESID 6 (H): ----- 0.409 ----- ----- ----- 0.448 RESID 8 (L): ----- -0.086 ----- ----- ----- 0.667 RESID 9 (A): ----- 0.564 ----- ----- ----- 0.328 RESID 10 (A): ----- 0.092 ----- ----- ----- 0.311 RESID 11 (S): ----- -0.024 ----- ----- ----- 0.387 RESID 12 (F): ----- 0.116 ----- ----- ----- -0.645 RESID 13 (I): ----- -0.002 ----- ----- ----- -0.389 RESID 14 (V): ----- 0.080 ----- ----- ----- -0.427 RESID 15 (R): ----- -0.088 ----- ----- ----- 0.655 RESID 16 (C): ----- -0.075 ----- ----- ----- 0.504 RESID 17 (A): ----- 0.073 ----- ----- ----- 0.009 RESID 18 (F): ----- 0.279 ----- ----- ----- -0.123 RESID 19 (E): ----- -0.160 ----- ----- ----- 0.252 RESID 20 (H): ----- 0.096 ----- ----- ----- -0.189 RESID 21 (S): ----- -0.227 ----- ----- ----- 0.334 RESID 22 (R): ----- 0.117 ----- ----- ----- 0.238 RESID 23 (R): ----- -0.105 ----- ----- ----- ----- RESID 24 (F): ----- 0.129 ----- ----- ----- 0.052 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 22 Average Difference: -0.058 +/- 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: 0.403 ppm Count: 21 Average Difference: -0.170 +/- 0.374 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.236 4.236 4.301 -0.065 RESID 2 (R): H 8.942 8.942 8.622 0.320 RESID 3 (S): HA 4.291 4.291 4.414 -0.123 RESID 3 (S): H 8.634 8.634 8.660 -0.026 RESID 4 (N): HA 4.534 4.534 4.551 -0.017 RESID 4 (N): H 8.420 8.420 8.867 -0.447 RESID 5 (F): HA 4.437 4.437 4.137 0.300 RESID 5 (F): H 8.138 8.138 7.558 0.580 RESID 6 (H): HA 4.734 4.734 4.419 0.315 RESID 6 (H): H 8.255 8.255 7.992 0.263 RESID 8 (L): HA 4.195 4.195 4.201 -0.006 RESID 8 (L): H 8.317 8.317 7.644 0.673 RESID 9 (A): HA 4.159 4.159 3.588 0.571 RESID 9 (A): H 8.280 8.280 7.936 0.344 RESID 10 (A): HA 4.118 4.118 4.027 0.090 RESID 10 (A): H 8.308 8.308 8.049 0.259 RESID 11 (S): HA 4.230 4.230 4.234 -0.004 RESID 11 (S): H 8.141 8.141 7.704 0.437 RESID 12 (F): HA 4.467 4.467 4.318 0.149 RESID 12 (F): H 8.081 8.081 8.450 -0.369 RESID 13 (I): HA 3.925 3.925 3.955 -0.030 RESID 13 (I): H 7.944 7.944 8.317 -0.373 RESID 14 (V): HA 3.867 3.867 3.769 0.098 RESID 14 (V): H 8.152 8.152 8.612 -0.460 RESID 15 (R): HA 4.192 4.192 4.262 -0.070 RESID 15 (R): H 8.436 8.436 7.815 0.621 RESID 16 (C): HA 4.231 4.231 4.416 -0.185 RESID 16 (C): H 8.368 8.368 7.928 0.440 RESID 17 (A): HA 4.088 4.088 4.017 0.071 RESID 17 (A): H 8.377 8.377 8.388 -0.011 RESID 18 (F): HA 4.471 4.471 4.168 0.302 RESID 18 (F): H 8.046 8.046 8.167 -0.121 RESID 19 (E): HA 4.030 4.030 4.122 -0.092 RESID 19 (E): H 8.230 8.230 7.862 0.368 RESID 20 (H): HA 4.540 4.540 4.431 0.109 RESID 20 (H): H 8.478 8.478 8.625 -0.147 RESID 21 (S): HA 4.265 4.265 4.574 -0.309 RESID 21 (S): H 8.252 8.252 7.891 0.361 RESID 22 (R): HA 4.144 4.144 3.956 0.188 RESID 22 (R): H 8.280 8.280 7.969 0.311 RESID 23 (R): HA 4.027 4.027 4.123 -0.096 RESID 24 (F): HA 4.590 4.590 4.485 0.105 RESID 24 (F): H 8.302 8.302 8.267 0.035 N HA C CA CB H RESID 3 (S): ----- -0.123 ----- ----- ----- -0.026 RESID 4 (N): ----- -0.017 ----- ----- ----- -0.447 RESID 5 (F): ----- 0.300 ----- ----- ----- 0.580 RESID 6 (H): ----- 0.315 ----- ----- ----- 0.263 RESID 8 (L): ----- -0.006 ----- ----- ----- 0.673 RESID 9 (A): ----- 0.571 ----- ----- ----- 0.344 RESID 10 (A): ----- 0.090 ----- ----- ----- 0.259 RESID 11 (S): ----- -0.004 ----- ----- ----- 0.437 RESID 12 (F): ----- 0.149 ----- ----- ----- -0.369 RESID 13 (I): ----- -0.030 ----- ----- ----- -0.373 RESID 14 (V): ----- 0.098 ----- ----- ----- -0.460 RESID 15 (R): ----- -0.070 ----- ----- ----- 0.621 RESID 16 (C): ----- -0.185 ----- ----- ----- 0.440 RESID 17 (A): ----- 0.071 ----- ----- ----- -0.011 RESID 18 (F): ----- 0.302 ----- ----- ----- -0.121 RESID 19 (E): ----- -0.092 ----- ----- ----- 0.368 RESID 20 (H): ----- 0.109 ----- ----- ----- -0.147 RESID 21 (S): ----- -0.309 ----- ----- ----- 0.361 RESID 22 (R): ----- 0.188 ----- ----- ----- 0.311 RESID 23 (R): ----- -0.096 ----- ----- ----- ----- RESID 24 (F): ----- 0.105 ----- ----- ----- 0.035 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: 22 Average Difference: -0.059 +/- 0.196 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: 21 Average Difference: -0.146 +/- 0.358 ppm