For BMRB entry 19933: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.154 0.516 RESID 3 (K): HA 4.200 4.200 4.236 -0.036 RESID 3 (K): H 8.330 8.330 8.273 0.057 RESID 4 (A): HA 4.170 4.170 4.400 -0.230 RESID 4 (A): H 8.480 8.480 7.901 0.579 RESID 5 (S): HA 4.290 4.290 4.515 -0.225 RESID 5 (S): H 8.170 8.170 7.784 0.386 RESID 6 (Q): HA 4.180 4.180 4.194 -0.014 RESID 6 (Q): H 7.900 7.900 8.130 -0.230 RESID 7 (F): HA 4.360 4.360 4.238 0.122 RESID 7 (F): H 7.990 7.990 8.338 -0.348 RESID 8 (F): HA 4.410 4.410 4.360 0.050 RESID 8 (F): H 8.080 8.080 7.737 0.343 RESID 9 (G): H 8.130 8.130 7.831 0.299 RESID 10 (L): HA 4.340 4.340 4.151 0.189 RESID 10 (L): H 7.720 7.720 7.291 0.429 N HA C CA CB H RESID 3 (K): ----- -0.036 ----- ----- ----- 0.057 RESID 4 (A): ----- -0.230 ----- ----- ----- 0.579 RESID 5 (S): ----- -0.225 ----- ----- ----- 0.386 RESID 6 (Q): ----- -0.014 ----- ----- ----- -0.230 RESID 7 (F): ----- 0.122 ----- ----- ----- -0.348 RESID 8 (F): ----- 0.050 ----- ----- ----- 0.343 RESID 9 (G): ----- ----- ----- ----- ----- 0.299 RESID 10 (L): ----- 0.189 ----- ----- ----- 0.429 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 10 Average Difference: -0.062 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.383 ppm Count: 9 Average Difference: -0.226 +/- 0.328 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.049 0.621 RESID 3 (K): HA 4.200 4.200 4.311 -0.111 RESID 3 (K): H 8.330 8.330 8.385 -0.055 RESID 4 (A): HA 4.170 4.170 4.821 -0.651 RESID 4 (A): H 8.480 8.480 8.094 0.386 RESID 5 (S): HA 4.290 4.290 4.330 -0.040 RESID 5 (S): H 8.170 8.170 7.846 0.324 RESID 6 (Q): HA 4.180 4.180 4.133 0.047 RESID 6 (Q): H 7.900 7.900 8.132 -0.232 RESID 7 (F): HA 4.360 4.360 4.272 0.088 RESID 7 (F): H 7.990 7.990 8.167 -0.177 RESID 8 (F): HA 4.410 4.410 4.381 0.029 RESID 8 (F): H 8.080 8.080 7.822 0.258 RESID 9 (G): H 8.130 8.130 7.817 0.313 RESID 10 (L): HA 4.340 4.340 4.197 0.143 RESID 10 (L): H 7.720 7.720 7.374 0.346 N HA C CA CB H RESID 3 (K): ----- -0.111 ----- ----- ----- -0.055 RESID 4 (A): ----- -0.651 ----- ----- ----- 0.386 RESID 5 (S): ----- -0.040 ----- ----- ----- 0.324 RESID 6 (Q): ----- 0.047 ----- ----- ----- -0.232 RESID 7 (F): ----- 0.088 ----- ----- ----- -0.177 RESID 8 (F): ----- 0.029 ----- ----- ----- 0.258 RESID 9 (G): ----- ----- ----- ----- ----- 0.313 RESID 10 (L): ----- 0.143 ----- ----- ----- 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: 0.234 ppm Count: 10 Average Difference: 0.003 +/- 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: 0.335 ppm Count: 9 Average Difference: -0.198 +/- 0.287 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.076 0.594 RESID 3 (K): HA 4.200 4.200 4.297 -0.097 RESID 3 (K): H 8.330 8.330 8.342 -0.012 RESID 4 (A): HA 4.170 4.170 4.657 -0.487 RESID 4 (A): H 8.480 8.480 8.185 0.295 RESID 5 (S): HA 4.290 4.290 4.465 -0.175 RESID 5 (S): H 8.170 8.170 8.079 0.091 RESID 6 (Q): HA 4.180 4.180 4.131 0.049 RESID 6 (Q): H 7.900 7.900 8.029 -0.129 RESID 7 (F): HA 4.360 4.360 4.266 0.094 RESID 7 (F): H 7.990 7.990 8.259 -0.269 RESID 8 (F): HA 4.410 4.410 4.425 -0.015 RESID 8 (F): H 8.080 8.080 7.758 0.322 RESID 9 (G): H 8.130 8.130 7.812 0.318 RESID 10 (L): HA 4.340 4.340 4.196 0.144 RESID 10 (L): H 7.720 7.720 7.407 0.313 N HA C CA CB H RESID 3 (K): ----- -0.097 ----- ----- ----- -0.012 RESID 4 (A): ----- -0.487 ----- ----- ----- 0.295 RESID 5 (S): ----- -0.175 ----- ----- ----- 0.091 RESID 6 (Q): ----- 0.049 ----- ----- ----- -0.129 RESID 7 (F): ----- 0.094 ----- ----- ----- -0.269 RESID 8 (F): ----- -0.015 ----- ----- ----- 0.322 RESID 9 (G): ----- ----- ----- ----- ----- 0.318 RESID 10 (L): ----- 0.144 ----- ----- ----- 0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 10 Average Difference: -0.024 +/- 0.235 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: 0.306 ppm Count: 9 Average Difference: -0.169 +/- 0.270 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.137 0.533 RESID 3 (K): HA 4.200 4.200 4.313 -0.113 RESID 3 (K): H 8.330 8.330 8.359 -0.029 RESID 4 (A): HA 4.170 4.170 4.392 -0.222 RESID 4 (A): H 8.480 8.480 8.040 0.440 RESID 5 (S): HA 4.290 4.290 4.358 -0.068 RESID 5 (S): H 8.170 8.170 8.049 0.121 RESID 6 (Q): HA 4.180 4.180 4.198 -0.018 RESID 6 (Q): H 7.900 7.900 8.118 -0.218 RESID 7 (F): HA 4.360 4.360 4.277 0.083 RESID 7 (F): H 7.990 7.990 8.319 -0.329 RESID 8 (F): HA 4.410 4.410 4.348 0.062 RESID 8 (F): H 8.080 8.080 7.803 0.277 RESID 9 (G): H 8.130 8.130 7.814 0.316 RESID 10 (L): HA 4.340 4.340 4.172 0.168 RESID 10 (L): H 7.720 7.720 7.367 0.353 N HA C CA CB H RESID 3 (K): ----- -0.113 ----- ----- ----- -0.029 RESID 4 (A): ----- -0.222 ----- ----- ----- 0.440 RESID 5 (S): ----- -0.068 ----- ----- ----- 0.121 RESID 6 (Q): ----- -0.018 ----- ----- ----- -0.218 RESID 7 (F): ----- 0.083 ----- ----- ----- -0.329 RESID 8 (F): ----- 0.062 ----- ----- ----- 0.277 RESID 9 (G): ----- ----- ----- ----- ----- 0.316 RESID 10 (L): ----- 0.168 ----- ----- ----- 0.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 10 Average Difference: -0.040 +/- 0.141 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: 0.325 ppm Count: 9 Average Difference: -0.163 +/- 0.298 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.063 0.607 RESID 3 (K): HA 4.200 4.200 4.362 -0.162 RESID 3 (K): H 8.330 8.330 8.301 0.029 RESID 4 (A): HA 4.170 4.170 4.577 -0.407 RESID 4 (A): H 8.480 8.480 8.064 0.416 RESID 5 (S): HA 4.290 4.290 4.277 0.013 RESID 5 (S): H 8.170 8.170 7.987 0.183 RESID 6 (Q): HA 4.180 4.180 4.158 0.022 RESID 6 (Q): H 7.900 7.900 8.060 -0.160 RESID 7 (F): HA 4.360 4.360 4.284 0.076 RESID 7 (F): H 7.990 7.990 8.275 -0.285 RESID 8 (F): HA 4.410 4.410 4.429 -0.019 RESID 8 (F): H 8.080 8.080 7.895 0.185 RESID 9 (G): H 8.130 8.130 7.812 0.318 RESID 10 (L): HA 4.340 4.340 4.176 0.164 RESID 10 (L): H 7.720 7.720 7.450 0.270 N HA C CA CB H RESID 3 (K): ----- -0.162 ----- ----- ----- 0.029 RESID 4 (A): ----- -0.407 ----- ----- ----- 0.416 RESID 5 (S): ----- 0.013 ----- ----- ----- 0.183 RESID 6 (Q): ----- 0.022 ----- ----- ----- -0.160 RESID 7 (F): ----- 0.076 ----- ----- ----- -0.285 RESID 8 (F): ----- -0.019 ----- ----- ----- 0.185 RESID 9 (G): ----- ----- ----- ----- ----- 0.318 RESID 10 (L): ----- 0.164 ----- ----- ----- 0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 10 Average Difference: -0.017 +/- 0.184 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: 0.315 ppm Count: 9 Average Difference: -0.174 +/- 0.278 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.013 0.657 RESID 3 (K): HA 4.200 4.200 4.210 -0.010 RESID 3 (K): H 8.330 8.330 8.336 -0.006 RESID 4 (A): HA 4.170 4.170 4.772 -0.602 RESID 4 (A): H 8.480 8.480 8.086 0.394 RESID 5 (S): HA 4.290 4.290 4.377 -0.087 RESID 5 (S): H 8.170 8.170 7.810 0.360 RESID 6 (Q): HA 4.180 4.180 4.113 0.067 RESID 6 (Q): H 7.900 7.900 8.106 -0.206 RESID 7 (F): HA 4.360 4.360 4.273 0.087 RESID 7 (F): H 7.990 7.990 8.186 -0.196 RESID 8 (F): HA 4.410 4.410 4.408 0.002 RESID 8 (F): H 8.080 8.080 7.836 0.244 RESID 9 (G): H 8.130 8.130 7.782 0.348 RESID 10 (L): HA 4.340 4.340 4.160 0.180 RESID 10 (L): H 7.720 7.720 7.346 0.374 N HA C CA CB H RESID 3 (K): ----- -0.010 ----- ----- ----- -0.006 RESID 4 (A): ----- -0.602 ----- ----- ----- 0.394 RESID 5 (S): ----- -0.087 ----- ----- ----- 0.360 RESID 6 (Q): ----- 0.067 ----- ----- ----- -0.206 RESID 7 (F): ----- 0.087 ----- ----- ----- -0.196 RESID 8 (F): ----- 0.002 ----- ----- ----- 0.244 RESID 9 (G): ----- ----- ----- ----- ----- 0.348 RESID 10 (L): ----- 0.180 ----- ----- ----- 0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 10 Average Difference: -0.009 +/- 0.252 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: 0.352 ppm Count: 9 Average Difference: -0.219 +/- 0.293 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 7.962 0.708 RESID 3 (K): HA 4.200 4.200 4.383 -0.183 RESID 3 (K): H 8.330 8.330 8.432 -0.102 RESID 4 (A): HA 4.170 4.170 4.585 -0.415 RESID 4 (A): H 8.480 8.480 8.120 0.360 RESID 5 (S): HA 4.290 4.290 4.380 -0.090 RESID 5 (S): H 8.170 8.170 8.096 0.074 RESID 6 (Q): HA 4.180 4.180 4.158 0.022 RESID 6 (Q): H 7.900 7.900 8.199 -0.299 RESID 7 (F): HA 4.360 4.360 4.243 0.117 RESID 7 (F): H 7.990 7.990 8.300 -0.310 RESID 8 (F): HA 4.410 4.410 4.391 0.019 RESID 8 (F): H 8.080 8.080 7.852 0.228 RESID 9 (G): H 8.130 8.130 7.805 0.325 RESID 10 (L): HA 4.340 4.340 4.155 0.185 RESID 10 (L): H 7.720 7.720 7.329 0.391 N HA C CA CB H RESID 3 (K): ----- -0.183 ----- ----- ----- -0.102 RESID 4 (A): ----- -0.415 ----- ----- ----- 0.360 RESID 5 (S): ----- -0.090 ----- ----- ----- 0.074 RESID 6 (Q): ----- 0.022 ----- ----- ----- -0.299 RESID 7 (F): ----- 0.117 ----- ----- ----- -0.310 RESID 8 (F): ----- 0.019 ----- ----- ----- 0.228 RESID 9 (G): ----- ----- ----- ----- ----- 0.325 RESID 10 (L): ----- 0.185 ----- ----- ----- 0.391 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 10 Average Difference: -0.039 +/- 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: 0.356 ppm Count: 9 Average Difference: -0.153 +/- 0.341 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.148 0.522 RESID 3 (K): HA 4.200 4.200 4.260 -0.060 RESID 3 (K): H 8.330 8.330 8.080 0.250 RESID 4 (A): HA 4.170 4.170 4.560 -0.390 RESID 4 (A): H 8.480 8.480 8.224 0.256 RESID 5 (S): HA 4.290 4.290 4.343 -0.053 RESID 5 (S): H 8.170 8.170 7.933 0.237 RESID 6 (Q): HA 4.180 4.180 4.144 0.036 RESID 6 (Q): H 7.900 7.900 8.138 -0.238 RESID 7 (F): HA 4.360 4.360 4.263 0.097 RESID 7 (F): H 7.990 7.990 8.248 -0.258 RESID 8 (F): HA 4.410 4.410 4.414 -0.004 RESID 8 (F): H 8.080 8.080 7.846 0.234 RESID 9 (G): H 8.130 8.130 7.803 0.327 RESID 10 (L): HA 4.340 4.340 4.085 0.255 RESID 10 (L): H 7.720 7.720 7.272 0.448 N HA C CA CB H RESID 3 (K): ----- -0.060 ----- ----- ----- 0.250 RESID 4 (A): ----- -0.390 ----- ----- ----- 0.256 RESID 5 (S): ----- -0.053 ----- ----- ----- 0.237 RESID 6 (Q): ----- 0.036 ----- ----- ----- -0.238 RESID 7 (F): ----- 0.097 ----- ----- ----- -0.258 RESID 8 (F): ----- -0.004 ----- ----- ----- 0.234 RESID 9 (G): ----- ----- ----- ----- ----- 0.327 RESID 10 (L): ----- 0.255 ----- ----- ----- 0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 10 Average Difference: -0.023 +/- 0.183 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: 0.324 ppm Count: 9 Average Difference: -0.198 +/- 0.272 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.227 0.443 RESID 3 (K): HA 4.200 4.200 4.280 -0.080 RESID 3 (K): H 8.330 8.330 8.341 -0.011 RESID 4 (A): HA 4.170 4.170 4.570 -0.400 RESID 4 (A): H 8.480 8.480 8.137 0.343 RESID 5 (S): HA 4.290 4.290 4.432 -0.142 RESID 5 (S): H 8.170 8.170 7.989 0.181 RESID 6 (Q): HA 4.180 4.180 4.145 0.035 RESID 6 (Q): H 7.900 7.900 8.117 -0.217 RESID 7 (F): HA 4.360 4.360 4.243 0.117 RESID 7 (F): H 7.990 7.990 8.337 -0.347 RESID 8 (F): HA 4.410 4.410 4.363 0.047 RESID 8 (F): H 8.080 8.080 7.849 0.231 RESID 9 (G): H 8.130 8.130 7.816 0.314 RESID 10 (L): HA 4.340 4.340 4.149 0.191 RESID 10 (L): H 7.720 7.720 7.298 0.422 N HA C CA CB H RESID 3 (K): ----- -0.080 ----- ----- ----- -0.011 RESID 4 (A): ----- -0.400 ----- ----- ----- 0.343 RESID 5 (S): ----- -0.142 ----- ----- ----- 0.181 RESID 6 (Q): ----- 0.035 ----- ----- ----- -0.217 RESID 7 (F): ----- 0.117 ----- ----- ----- -0.347 RESID 8 (F): ----- 0.047 ----- ----- ----- 0.231 RESID 9 (G): ----- ----- ----- ----- ----- 0.314 RESID 10 (L): ----- 0.191 ----- ----- ----- 0.422 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 10 Average Difference: -0.072 +/- 0.241 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: 0.306 ppm Count: 9 Average Difference: -0.151 +/- 0.283 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.287 0.383 RESID 3 (K): HA 4.200 4.200 4.213 -0.013 RESID 3 (K): H 8.330 8.330 7.996 0.334 RESID 4 (A): HA 4.170 4.170 4.496 -0.326 RESID 4 (A): H 8.480 8.480 8.165 0.315 RESID 5 (S): HA 4.290 4.290 4.366 -0.076 RESID 5 (S): H 8.170 8.170 7.928 0.242 RESID 6 (Q): HA 4.180 4.180 4.161 0.019 RESID 6 (Q): H 7.900 7.900 8.118 -0.218 RESID 7 (F): HA 4.360 4.360 4.266 0.094 RESID 7 (F): H 7.990 7.990 8.283 -0.293 RESID 8 (F): HA 4.410 4.410 4.348 0.062 RESID 8 (F): H 8.080 8.080 7.838 0.242 RESID 9 (G): H 8.130 8.130 7.780 0.350 RESID 10 (L): HA 4.340 4.340 4.067 0.273 RESID 10 (L): H 7.720 7.720 7.231 0.489 N HA C CA CB H RESID 3 (K): ----- -0.013 ----- ----- ----- 0.334 RESID 4 (A): ----- -0.326 ----- ----- ----- 0.315 RESID 5 (S): ----- -0.076 ----- ----- ----- 0.242 RESID 6 (Q): ----- 0.019 ----- ----- ----- -0.218 RESID 7 (F): ----- 0.094 ----- ----- ----- -0.293 RESID 8 (F): ----- 0.062 ----- ----- ----- 0.242 RESID 9 (G): ----- ----- ----- ----- ----- 0.350 RESID 10 (L): ----- 0.273 ----- ----- ----- 0.489 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 10 Average Difference: -0.046 +/- 0.169 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: 0.328 ppm Count: 9 Average Difference: -0.205 +/- 0.272 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.101 0.569 RESID 3 (K): HA 4.200 4.200 4.328 -0.128 RESID 3 (K): H 8.330 8.330 8.367 -0.037 RESID 4 (A): HA 4.170 4.170 4.454 -0.284 RESID 4 (A): H 8.480 8.480 8.044 0.436 RESID 5 (S): HA 4.290 4.290 4.519 -0.229 RESID 5 (S): H 8.170 8.170 7.922 0.248 RESID 6 (Q): HA 4.180 4.180 4.184 -0.004 RESID 6 (Q): H 7.900 7.900 8.010 -0.110 RESID 7 (F): HA 4.360 4.360 4.245 0.115 RESID 7 (F): H 7.990 7.990 8.301 -0.311 RESID 8 (F): HA 4.410 4.410 4.354 0.056 RESID 8 (F): H 8.080 8.080 7.755 0.325 RESID 9 (G): H 8.130 8.130 7.792 0.338 RESID 10 (L): HA 4.340 4.340 4.120 0.220 RESID 10 (L): H 7.720 7.720 7.300 0.420 N HA C CA CB H RESID 3 (K): ----- -0.128 ----- ----- ----- -0.037 RESID 4 (A): ----- -0.284 ----- ----- ----- 0.436 RESID 5 (S): ----- -0.229 ----- ----- ----- 0.248 RESID 6 (Q): ----- -0.004 ----- ----- ----- -0.110 RESID 7 (F): ----- 0.115 ----- ----- ----- -0.311 RESID 8 (F): ----- 0.056 ----- ----- ----- 0.325 RESID 9 (G): ----- ----- ----- ----- ----- 0.338 RESID 10 (L): ----- 0.220 ----- ----- ----- 0.420 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: 10 Average Difference: -0.048 +/- 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: 0.347 ppm Count: 9 Average Difference: -0.209 +/- 0.294 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.065 0.605 RESID 3 (K): HA 4.200 4.200 4.341 -0.141 RESID 3 (K): H 8.330 8.330 8.318 0.012 RESID 4 (A): HA 4.170 4.170 4.449 -0.279 RESID 4 (A): H 8.480 8.480 8.056 0.424 RESID 5 (S): HA 4.290 4.290 4.363 -0.073 RESID 5 (S): H 8.170 8.170 7.955 0.215 RESID 6 (Q): HA 4.180 4.180 4.179 0.001 RESID 6 (Q): H 7.900 7.900 8.107 -0.207 RESID 7 (F): HA 4.360 4.360 4.289 0.071 RESID 7 (F): H 7.990 7.990 8.398 -0.408 RESID 8 (F): HA 4.410 4.410 4.344 0.066 RESID 8 (F): H 8.080 8.080 7.862 0.218 RESID 9 (G): H 8.130 8.130 7.778 0.352 RESID 10 (L): HA 4.340 4.340 4.157 0.183 RESID 10 (L): H 7.720 7.720 7.371 0.349 N HA C CA CB H RESID 3 (K): ----- -0.141 ----- ----- ----- 0.012 RESID 4 (A): ----- -0.279 ----- ----- ----- 0.424 RESID 5 (S): ----- -0.073 ----- ----- ----- 0.215 RESID 6 (Q): ----- 0.001 ----- ----- ----- -0.207 RESID 7 (F): ----- 0.071 ----- ----- ----- -0.408 RESID 8 (F): ----- 0.066 ----- ----- ----- 0.218 RESID 9 (G): ----- ----- ----- ----- ----- 0.352 RESID 10 (L): ----- 0.183 ----- ----- ----- 0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 10 Average Difference: -0.023 +/- 0.148 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: 0.349 ppm Count: 9 Average Difference: -0.173 +/- 0.321 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.115 0.555 RESID 3 (K): HA 4.200 4.200 4.345 -0.145 RESID 3 (K): H 8.330 8.330 8.351 -0.021 RESID 4 (A): HA 4.170 4.170 4.702 -0.532 RESID 4 (A): H 8.480 8.480 8.195 0.285 RESID 5 (S): HA 4.290 4.290 4.443 -0.153 RESID 5 (S): H 8.170 8.170 7.973 0.197 RESID 6 (Q): HA 4.180 4.180 4.164 0.016 RESID 6 (Q): H 7.900 7.900 8.097 -0.197 RESID 7 (F): HA 4.360 4.360 4.248 0.112 RESID 7 (F): H 7.990 7.990 8.300 -0.310 RESID 8 (F): HA 4.410 4.410 4.415 -0.005 RESID 8 (F): H 8.080 8.080 7.804 0.276 RESID 9 (G): H 8.130 8.130 7.773 0.357 RESID 10 (L): HA 4.340 4.340 4.204 0.136 RESID 10 (L): H 7.720 7.720 7.408 0.312 N HA C CA CB H RESID 3 (K): ----- -0.145 ----- ----- ----- -0.021 RESID 4 (A): ----- -0.532 ----- ----- ----- 0.285 RESID 5 (S): ----- -0.153 ----- ----- ----- 0.197 RESID 6 (Q): ----- 0.016 ----- ----- ----- -0.197 RESID 7 (F): ----- 0.112 ----- ----- ----- -0.310 RESID 8 (F): ----- -0.005 ----- ----- ----- 0.276 RESID 9 (G): ----- ----- ----- ----- ----- 0.357 RESID 10 (L): ----- 0.136 ----- ----- ----- 0.312 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: 10 Average Difference: -0.001 +/- 0.229 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: 0.310 ppm Count: 9 Average Difference: -0.162 +/- 0.281 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.081 0.589 RESID 3 (K): HA 4.200 4.200 4.355 -0.155 RESID 3 (K): H 8.330 8.330 8.348 -0.018 RESID 4 (A): HA 4.170 4.170 4.662 -0.492 RESID 4 (A): H 8.480 8.480 8.099 0.381 RESID 5 (S): HA 4.290 4.290 4.364 -0.074 RESID 5 (S): H 8.170 8.170 8.005 0.165 RESID 6 (Q): HA 4.180 4.180 4.154 0.026 RESID 6 (Q): H 7.900 7.900 8.048 -0.148 RESID 7 (F): HA 4.360 4.360 4.280 0.080 RESID 7 (F): H 7.990 7.990 8.222 -0.232 RESID 8 (F): HA 4.410 4.410 4.358 0.052 RESID 8 (F): H 8.080 8.080 7.839 0.241 RESID 9 (G): H 8.130 8.130 7.851 0.279 RESID 10 (L): HA 4.340 4.340 4.189 0.151 RESID 10 (L): H 7.720 7.720 7.386 0.334 N HA C CA CB H RESID 3 (K): ----- -0.155 ----- ----- ----- -0.018 RESID 4 (A): ----- -0.492 ----- ----- ----- 0.381 RESID 5 (S): ----- -0.074 ----- ----- ----- 0.165 RESID 6 (Q): ----- 0.026 ----- ----- ----- -0.148 RESID 7 (F): ----- 0.080 ----- ----- ----- -0.232 RESID 8 (F): ----- 0.052 ----- ----- ----- 0.241 RESID 9 (G): ----- ----- ----- ----- ----- 0.279 RESID 10 (L): ----- 0.151 ----- ----- ----- 0.334 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 10 Average Difference: -0.004 +/- 0.204 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: 0.306 ppm Count: 9 Average Difference: -0.177 +/- 0.265 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.474 0.196 RESID 3 (K): HA 4.200 4.200 4.227 -0.027 RESID 3 (K): H 8.330 8.330 8.111 0.219 RESID 4 (A): HA 4.170 4.170 4.455 -0.285 RESID 4 (A): H 8.480 8.480 7.427 1.053 RESID 5 (S): HA 4.290 4.290 4.301 -0.011 RESID 5 (S): H 8.170 8.170 7.881 0.289 RESID 6 (Q): HA 4.180 4.180 4.168 0.012 RESID 6 (Q): H 7.900 7.900 8.143 -0.243 RESID 7 (F): HA 4.360 4.360 4.304 0.056 RESID 7 (F): H 7.990 7.990 8.430 -0.440 RESID 8 (F): HA 4.410 4.410 4.357 0.053 RESID 8 (F): H 8.080 8.080 7.874 0.206 RESID 9 (G): H 8.130 8.130 7.801 0.329 RESID 10 (L): HA 4.340 4.340 4.147 0.193 RESID 10 (L): H 7.720 7.720 7.400 0.320 N HA C CA CB H RESID 3 (K): ----- -0.027 ----- ----- ----- 0.219 RESID 4 (A): ----- -0.285 ----- ----- ----- 1.053 RESID 5 (S): ----- -0.011 ----- ----- ----- 0.289 RESID 6 (Q): ----- 0.012 ----- ----- ----- -0.243 RESID 7 (F): ----- 0.056 ----- ----- ----- -0.440 RESID 8 (F): ----- 0.053 ----- ----- ----- 0.206 RESID 9 (G): ----- ----- ----- ----- ----- 0.329 RESID 10 (L): ----- 0.193 ----- ----- ----- 0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 10 Average Difference: -0.097 +/- 0.207 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: 0.445 ppm Count: 9 Average Difference: -0.214 +/- 0.414 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.126 0.544 RESID 3 (K): HA 4.200 4.200 4.188 0.012 RESID 3 (K): H 8.330 8.330 8.279 0.051 RESID 4 (A): HA 4.170 4.170 4.342 -0.172 RESID 4 (A): H 8.480 8.480 7.957 0.523 RESID 5 (S): HA 4.290 4.290 4.540 -0.250 RESID 5 (S): H 8.170 8.170 7.743 0.427 RESID 6 (Q): HA 4.180 4.180 4.149 0.031 RESID 6 (Q): H 7.900 7.900 8.058 -0.158 RESID 7 (F): HA 4.360 4.360 4.206 0.154 RESID 7 (F): H 7.990 7.990 8.356 -0.366 RESID 8 (F): HA 4.410 4.410 4.406 0.004 RESID 8 (F): H 8.080 8.080 7.527 0.553 RESID 9 (G): H 8.130 8.130 7.799 0.331 RESID 10 (L): HA 4.340 4.340 4.166 0.174 RESID 10 (L): H 7.720 7.720 7.373 0.347 N HA C CA CB H RESID 3 (K): ----- 0.012 ----- ----- ----- 0.051 RESID 4 (A): ----- -0.172 ----- ----- ----- 0.523 RESID 5 (S): ----- -0.250 ----- ----- ----- 0.427 RESID 6 (Q): ----- 0.031 ----- ----- ----- -0.158 RESID 7 (F): ----- 0.154 ----- ----- ----- -0.366 RESID 8 (F): ----- 0.004 ----- ----- ----- 0.553 RESID 9 (G): ----- ----- ----- ----- ----- 0.331 RESID 10 (L): ----- 0.174 ----- ----- ----- 0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 10 Average Difference: -0.028 +/- 0.142 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: 0.401 ppm Count: 9 Average Difference: -0.250 +/- 0.333 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.212 0.458 RESID 3 (K): HA 4.200 4.200 4.338 -0.138 RESID 3 (K): H 8.330 8.330 8.282 0.048 RESID 4 (A): HA 4.170 4.170 4.557 -0.387 RESID 4 (A): H 8.480 8.480 8.126 0.354 RESID 5 (S): HA 4.290 4.290 4.494 -0.204 RESID 5 (S): H 8.170 8.170 7.882 0.288 RESID 6 (Q): HA 4.180 4.180 4.170 0.010 RESID 6 (Q): H 7.900 7.900 8.158 -0.258 RESID 7 (F): HA 4.360 4.360 4.222 0.138 RESID 7 (F): H 7.990 7.990 8.293 -0.303 RESID 8 (F): HA 4.410 4.410 4.359 0.051 RESID 8 (F): H 8.080 8.080 7.789 0.291 RESID 9 (G): H 8.130 8.130 7.786 0.344 RESID 10 (L): HA 4.340 4.340 4.128 0.212 RESID 10 (L): H 7.720 7.720 7.386 0.334 N HA C CA CB H RESID 3 (K): ----- -0.138 ----- ----- ----- 0.048 RESID 4 (A): ----- -0.387 ----- ----- ----- 0.354 RESID 5 (S): ----- -0.204 ----- ----- ----- 0.288 RESID 6 (Q): ----- 0.010 ----- ----- ----- -0.258 RESID 7 (F): ----- 0.138 ----- ----- ----- -0.303 RESID 8 (F): ----- 0.051 ----- ----- ----- 0.291 RESID 9 (G): ----- ----- ----- ----- ----- 0.344 RESID 10 (L): ----- 0.212 ----- ----- ----- 0.334 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 10 Average Difference: -0.053 +/- 0.238 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: 0.315 ppm Count: 9 Average Difference: -0.173 +/- 0.279 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.015 0.655 RESID 3 (K): HA 4.200 4.200 4.279 -0.079 RESID 3 (K): H 8.330 8.330 8.328 0.002 RESID 4 (A): HA 4.170 4.170 4.550 -0.380 RESID 4 (A): H 8.480 8.480 8.213 0.267 RESID 5 (S): HA 4.290 4.290 4.562 -0.272 RESID 5 (S): H 8.170 8.170 7.918 0.252 RESID 6 (Q): HA 4.180 4.180 4.186 -0.006 RESID 6 (Q): H 7.900 7.900 8.157 -0.257 RESID 7 (F): HA 4.360 4.360 4.221 0.139 RESID 7 (F): H 7.990 7.990 8.254 -0.264 RESID 8 (F): HA 4.410 4.410 4.259 0.151 RESID 8 (F): H 8.080 8.080 7.696 0.384 RESID 9 (G): H 8.130 8.130 7.722 0.408 RESID 10 (L): HA 4.340 4.340 4.160 0.180 RESID 10 (L): H 7.720 7.720 7.301 0.419 N HA C CA CB H RESID 3 (K): ----- -0.079 ----- ----- ----- 0.002 RESID 4 (A): ----- -0.380 ----- ----- ----- 0.267 RESID 5 (S): ----- -0.272 ----- ----- ----- 0.252 RESID 6 (Q): ----- -0.006 ----- ----- ----- -0.257 RESID 7 (F): ----- 0.139 ----- ----- ----- -0.264 RESID 8 (F): ----- 0.151 ----- ----- ----- 0.384 RESID 9 (G): ----- ----- ----- ----- ----- 0.408 RESID 10 (L): ----- 0.180 ----- ----- ----- 0.419 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: 10 Average Difference: -0.016 +/- 0.201 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: 0.363 ppm Count: 9 Average Difference: -0.207 +/- 0.317 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.061 0.609 RESID 3 (K): HA 4.200 4.200 4.224 -0.024 RESID 3 (K): H 8.330 8.330 8.320 0.010 RESID 4 (A): HA 4.170 4.170 4.499 -0.329 RESID 4 (A): H 8.480 8.480 8.130 0.350 RESID 5 (S): HA 4.290 4.290 4.537 -0.247 RESID 5 (S): H 8.170 8.170 7.854 0.316 RESID 6 (Q): HA 4.180 4.180 4.168 0.012 RESID 6 (Q): H 7.900 7.900 8.164 -0.264 RESID 7 (F): HA 4.360 4.360 4.236 0.124 RESID 7 (F): H 7.990 7.990 8.422 -0.432 RESID 8 (F): HA 4.410 4.410 4.348 0.062 RESID 8 (F): H 8.080 8.080 7.781 0.299 RESID 9 (G): H 8.130 8.130 7.841 0.289 RESID 10 (L): HA 4.340 4.340 4.185 0.155 RESID 10 (L): H 7.720 7.720 7.322 0.398 N HA C CA CB H RESID 3 (K): ----- -0.024 ----- ----- ----- 0.010 RESID 4 (A): ----- -0.329 ----- ----- ----- 0.350 RESID 5 (S): ----- -0.247 ----- ----- ----- 0.316 RESID 6 (Q): ----- 0.012 ----- ----- ----- -0.264 RESID 7 (F): ----- 0.124 ----- ----- ----- -0.432 RESID 8 (F): ----- 0.062 ----- ----- ----- 0.299 RESID 9 (G): ----- ----- ----- ----- ----- 0.289 RESID 10 (L): ----- 0.155 ----- ----- ----- 0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 10 Average Difference: -0.012 +/- 0.171 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: 0.362 ppm Count: 9 Average Difference: -0.175 +/- 0.336 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.670 8.670 8.213 0.457 RESID 3 (K): HA 4.200 4.200 4.290 -0.090 RESID 3 (K): H 8.330 8.330 8.326 0.004 RESID 4 (A): HA 4.170 4.170 4.545 -0.375 RESID 4 (A): H 8.480 8.480 8.149 0.331 RESID 5 (S): HA 4.290 4.290 4.519 -0.229 RESID 5 (S): H 8.170 8.170 7.868 0.302 RESID 6 (Q): HA 4.180 4.180 4.177 0.003 RESID 6 (Q): H 7.900 7.900 8.075 -0.175 RESID 7 (F): HA 4.360 4.360 4.236 0.124 RESID 7 (F): H 7.990 7.990 8.221 -0.231 RESID 8 (F): HA 4.410 4.410 4.111 0.299 RESID 8 (F): H 8.080 8.080 7.707 0.373 RESID 9 (G): H 8.130 8.130 7.805 0.325 RESID 10 (L): HA 4.340 4.340 4.209 0.131 RESID 10 (L): H 7.720 7.720 7.242 0.478 N HA C CA CB H RESID 3 (K): ----- -0.090 ----- ----- ----- 0.004 RESID 4 (A): ----- -0.375 ----- ----- ----- 0.331 RESID 5 (S): ----- -0.229 ----- ----- ----- 0.302 RESID 6 (Q): ----- 0.003 ----- ----- ----- -0.175 RESID 7 (F): ----- 0.124 ----- ----- ----- -0.231 RESID 8 (F): ----- 0.299 ----- ----- ----- 0.373 RESID 9 (G): ----- ----- ----- ----- ----- 0.325 RESID 10 (L): ----- 0.131 ----- ----- ----- 0.478 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 10 Average Difference: -0.043 +/- 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: 0.328 ppm Count: 9 Average Difference: -0.207 +/- 0.269 ppm