For BMRB entry 18964: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.457 0.204 RESID 2 (C): H 9.010 9.010 8.771 0.239 RESID 3 (C): HA 4.605 4.605 4.322 0.283 RESID 3 (C): H 8.555 8.555 8.814 -0.259 RESID 4 (S): HA 4.506 4.506 4.570 -0.064 RESID 4 (S): H 7.895 7.895 7.642 0.253 RESID 5 (H): HA 5.180 5.180 4.961 0.219 RESID 5 (H): H 8.208 8.208 7.901 0.307 RESID 6 (P): HA 4.353 4.353 3.939 0.414 RESID 7 (V): HA 3.967 3.967 3.680 0.287 RESID 7 (V): H 7.801 7.801 7.804 -0.003 RESID 8 (C): HA 4.297 4.297 4.264 0.033 RESID 8 (C): H 8.039 8.039 8.121 -0.082 RESID 9 (S): HA 4.371 4.371 4.218 0.153 RESID 9 (S): H 8.554 8.554 8.230 0.324 RESID 10 (A): HA 4.261 4.261 4.263 -0.002 RESID 10 (A): H 7.636 7.636 7.650 -0.014 RESID 11 (M): HA 4.597 4.597 4.416 0.181 RESID 11 (M): H 7.628 7.628 7.421 0.207 RESID 12 (S): HA 5.066 5.066 4.927 0.139 RESID 12 (S): H 7.577 7.577 7.874 -0.297 RESID 13 (P): HA 4.495 4.495 4.785 -0.290 RESID 14 (I): HA 4.186 4.186 4.149 0.037 RESID 14 (I): H 7.420 7.420 8.196 -0.776 N HA C CA CB H RESID 3 (C): ----- 0.283 ----- ----- ----- -0.259 RESID 4 (S): ----- -0.064 ----- ----- ----- 0.253 RESID 5 (H): ----- 0.219 ----- ----- ----- 0.307 RESID 6 (P): ----- 0.414 ----- ----- ----- ----- RESID 7 (V): ----- 0.287 ----- ----- ----- -0.003 RESID 8 (C): ----- 0.033 ----- ----- ----- -0.082 RESID 9 (S): ----- 0.153 ----- ----- ----- 0.324 RESID 10 (A): ----- -0.002 ----- ----- ----- -0.014 RESID 11 (M): ----- 0.181 ----- ----- ----- 0.207 RESID 12 (S): ----- 0.139 ----- ----- ----- -0.297 RESID 13 (P): ----- -0.290 ----- ----- ----- ----- RESID 14 (I): ----- 0.037 ----- ----- ----- -0.776 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: 13 Average Difference: -0.123 +/- 0.181 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: 0.320 ppm Count: 11 Average Difference: 0.009 +/- 0.336 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.553 0.108 RESID 2 (C): H 9.010 9.010 8.682 0.328 RESID 3 (C): HA 4.605 4.605 4.435 0.170 RESID 3 (C): H 8.555 8.555 8.778 -0.223 RESID 4 (S): HA 4.506 4.506 4.610 -0.104 RESID 4 (S): H 7.895 7.895 7.632 0.263 RESID 5 (H): HA 5.180 5.180 4.948 0.232 RESID 5 (H): H 8.208 8.208 7.817 0.391 RESID 6 (P): HA 4.353 4.353 3.993 0.360 RESID 7 (V): HA 3.967 3.967 3.605 0.362 RESID 7 (V): H 7.801 7.801 7.532 0.269 RESID 8 (C): HA 4.297 4.297 4.288 0.009 RESID 8 (C): H 8.039 8.039 8.116 -0.077 RESID 9 (S): HA 4.371 4.371 4.205 0.166 RESID 9 (S): H 8.554 8.554 8.365 0.189 RESID 10 (A): HA 4.261 4.261 4.246 0.015 RESID 10 (A): H 7.636 7.636 8.035 -0.399 RESID 11 (M): HA 4.597 4.597 4.197 0.400 RESID 11 (M): H 7.628 7.628 7.462 0.166 RESID 12 (S): HA 5.066 5.066 4.929 0.137 RESID 12 (S): H 7.577 7.577 8.088 -0.511 RESID 13 (P): HA 4.495 4.495 4.781 -0.286 RESID 14 (I): HA 4.186 4.186 4.140 0.046 RESID 14 (I): H 7.420 7.420 8.223 -0.803 N HA C CA CB H RESID 3 (C): ----- 0.170 ----- ----- ----- -0.223 RESID 4 (S): ----- -0.104 ----- ----- ----- 0.263 RESID 5 (H): ----- 0.232 ----- ----- ----- 0.391 RESID 6 (P): ----- 0.360 ----- ----- ----- ----- RESID 7 (V): ----- 0.362 ----- ----- ----- 0.269 RESID 8 (C): ----- 0.009 ----- ----- ----- -0.077 RESID 9 (S): ----- 0.166 ----- ----- ----- 0.189 RESID 10 (A): ----- 0.015 ----- ----- ----- -0.399 RESID 11 (M): ----- 0.400 ----- ----- ----- 0.166 RESID 12 (S): ----- 0.137 ----- ----- ----- -0.511 RESID 13 (P): ----- -0.286 ----- ----- ----- ----- RESID 14 (I): ----- 0.046 ----- ----- ----- -0.803 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 13 Average Difference: -0.124 +/- 0.195 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: 0.380 ppm Count: 11 Average Difference: 0.037 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.906 -0.245 RESID 2 (C): H 9.010 9.010 8.581 0.429 RESID 3 (C): HA 4.605 4.605 4.249 0.356 RESID 3 (C): H 8.555 8.555 8.767 -0.212 RESID 4 (S): HA 4.506 4.506 4.452 0.054 RESID 4 (S): H 7.895 7.895 8.146 -0.251 RESID 5 (H): HA 5.180 5.180 4.920 0.260 RESID 5 (H): H 8.208 8.208 7.918 0.290 RESID 6 (P): HA 4.353 4.353 4.022 0.331 RESID 7 (V): HA 3.967 3.967 3.751 0.216 RESID 7 (V): H 7.801 7.801 7.779 0.022 RESID 8 (C): HA 4.297 4.297 4.425 -0.128 RESID 8 (C): H 8.039 8.039 8.266 -0.227 RESID 9 (S): HA 4.371 4.371 4.233 0.138 RESID 9 (S): H 8.554 8.554 8.287 0.267 RESID 10 (A): HA 4.261 4.261 4.281 -0.020 RESID 10 (A): H 7.636 7.636 8.041 -0.405 RESID 11 (M): HA 4.597 4.597 4.207 0.390 RESID 11 (M): H 7.628 7.628 7.453 0.175 RESID 12 (S): HA 5.066 5.066 4.934 0.132 RESID 12 (S): H 7.577 7.577 8.092 -0.515 RESID 13 (P): HA 4.495 4.495 4.818 -0.323 RESID 14 (I): HA 4.186 4.186 4.227 -0.041 RESID 14 (I): H 7.420 7.420 8.122 -0.702 N HA C CA CB H RESID 3 (C): ----- 0.356 ----- ----- ----- -0.212 RESID 4 (S): ----- 0.054 ----- ----- ----- -0.251 RESID 5 (H): ----- 0.260 ----- ----- ----- 0.290 RESID 6 (P): ----- 0.331 ----- ----- ----- ----- RESID 7 (V): ----- 0.216 ----- ----- ----- 0.022 RESID 8 (C): ----- -0.128 ----- ----- ----- -0.227 RESID 9 (S): ----- 0.138 ----- ----- ----- 0.267 RESID 10 (A): ----- -0.020 ----- ----- ----- -0.405 RESID 11 (M): ----- 0.390 ----- ----- ----- 0.175 RESID 12 (S): ----- 0.132 ----- ----- ----- -0.515 RESID 13 (P): ----- -0.323 ----- ----- ----- ----- RESID 14 (I): ----- -0.041 ----- ----- ----- -0.702 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 13 Average Difference: -0.086 +/- 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: 0.363 ppm Count: 11 Average Difference: 0.103 +/- 0.366 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.822 -0.161 RESID 2 (C): H 9.010 9.010 8.936 0.074 RESID 3 (C): HA 4.605 4.605 4.075 0.530 RESID 3 (C): H 8.555 8.555 8.870 -0.315 RESID 4 (S): HA 4.506 4.506 4.557 -0.051 RESID 4 (S): H 7.895 7.895 8.193 -0.298 RESID 5 (H): HA 5.180 5.180 4.944 0.236 RESID 5 (H): H 8.208 8.208 7.606 0.602 RESID 6 (P): HA 4.353 4.353 4.024 0.329 RESID 7 (V): HA 3.967 3.967 3.827 0.140 RESID 7 (V): H 7.801 7.801 7.891 -0.090 RESID 8 (C): HA 4.297 4.297 4.496 -0.199 RESID 8 (C): H 8.039 8.039 8.281 -0.242 RESID 9 (S): HA 4.371 4.371 4.496 -0.125 RESID 9 (S): H 8.554 8.554 8.553 0.001 RESID 10 (A): HA 4.261 4.261 4.299 -0.038 RESID 10 (A): H 7.636 7.636 7.359 0.277 RESID 11 (M): HA 4.597 4.597 4.457 0.140 RESID 11 (M): H 7.628 7.628 7.695 -0.067 RESID 12 (S): HA 5.066 5.066 4.957 0.109 RESID 12 (S): H 7.577 7.577 8.363 -0.786 RESID 13 (P): HA 4.495 4.495 4.882 -0.387 RESID 14 (I): HA 4.186 4.186 3.958 0.228 RESID 14 (I): H 7.420 7.420 8.131 -0.711 N HA C CA CB H RESID 3 (C): ----- 0.530 ----- ----- ----- -0.315 RESID 4 (S): ----- -0.051 ----- ----- ----- -0.298 RESID 5 (H): ----- 0.236 ----- ----- ----- 0.602 RESID 6 (P): ----- 0.329 ----- ----- ----- ----- RESID 7 (V): ----- 0.140 ----- ----- ----- -0.090 RESID 8 (C): ----- -0.199 ----- ----- ----- -0.242 RESID 9 (S): ----- -0.125 ----- ----- ----- 0.001 RESID 10 (A): ----- -0.038 ----- ----- ----- 0.277 RESID 11 (M): ----- 0.140 ----- ----- ----- -0.067 RESID 12 (S): ----- 0.109 ----- ----- ----- -0.786 RESID 13 (P): ----- -0.387 ----- ----- ----- ----- RESID 14 (I): ----- 0.228 ----- ----- ----- -0.711 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 13 Average Difference: -0.058 +/- 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: 0.408 ppm Count: 11 Average Difference: 0.141 +/- 0.401 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.502 0.159 RESID 2 (C): H 9.010 9.010 8.664 0.346 RESID 3 (C): HA 4.605 4.605 4.525 0.080 RESID 3 (C): H 8.555 8.555 8.792 -0.237 RESID 4 (S): HA 4.506 4.506 4.556 -0.050 RESID 4 (S): H 7.895 7.895 7.795 0.100 RESID 5 (H): HA 5.180 5.180 4.931 0.249 RESID 5 (H): H 8.208 8.208 7.756 0.452 RESID 6 (P): HA 4.353 4.353 3.993 0.360 RESID 7 (V): HA 3.967 3.967 3.733 0.234 RESID 7 (V): H 7.801 7.801 8.254 -0.453 RESID 8 (C): HA 4.297 4.297 4.642 -0.345 RESID 8 (C): H 8.039 8.039 8.563 -0.524 RESID 9 (S): HA 4.371 4.371 4.207 0.164 RESID 9 (S): H 8.554 8.554 8.168 0.386 RESID 10 (A): HA 4.261 4.261 4.262 -0.001 RESID 10 (A): H 7.636 7.636 8.199 -0.563 RESID 11 (M): HA 4.597 4.597 4.256 0.341 RESID 11 (M): H 7.628 7.628 7.869 -0.241 RESID 12 (S): HA 5.066 5.066 4.935 0.131 RESID 12 (S): H 7.577 7.577 8.028 -0.451 RESID 13 (P): HA 4.495 4.495 4.784 -0.289 RESID 14 (I): HA 4.186 4.186 4.122 0.064 RESID 14 (I): H 7.420 7.420 8.211 -0.791 N HA C CA CB H RESID 3 (C): ----- 0.080 ----- ----- ----- -0.237 RESID 4 (S): ----- -0.050 ----- ----- ----- 0.100 RESID 5 (H): ----- 0.249 ----- ----- ----- 0.452 RESID 6 (P): ----- 0.360 ----- ----- ----- ----- RESID 7 (V): ----- 0.234 ----- ----- ----- -0.453 RESID 8 (C): ----- -0.345 ----- ----- ----- -0.524 RESID 9 (S): ----- 0.164 ----- ----- ----- 0.386 RESID 10 (A): ----- -0.001 ----- ----- ----- -0.563 RESID 11 (M): ----- 0.341 ----- ----- ----- -0.241 RESID 12 (S): ----- 0.131 ----- ----- ----- -0.451 RESID 13 (P): ----- -0.289 ----- ----- ----- ----- RESID 14 (I): ----- 0.064 ----- ----- ----- -0.791 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 13 Average Difference: -0.084 +/- 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: 0.450 ppm Count: 11 Average Difference: 0.180 +/- 0.432 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.857 -0.196 RESID 2 (C): H 9.010 9.010 8.104 0.906 RESID 3 (C): HA 4.605 4.605 4.531 0.074 RESID 3 (C): H 8.555 8.555 8.814 -0.259 RESID 4 (S): HA 4.506 4.506 4.516 -0.010 RESID 4 (S): H 7.895 7.895 8.301 -0.406 RESID 5 (H): HA 5.180 5.180 4.915 0.265 RESID 5 (H): H 8.208 8.208 7.956 0.252 RESID 6 (P): HA 4.353 4.353 3.993 0.360 RESID 7 (V): HA 3.967 3.967 3.859 0.108 RESID 7 (V): H 7.801 7.801 7.847 -0.046 RESID 8 (C): HA 4.297 4.297 4.319 -0.022 RESID 8 (C): H 8.039 8.039 8.329 -0.290 RESID 9 (S): HA 4.371 4.371 4.350 0.021 RESID 9 (S): H 8.554 8.554 8.547 0.007 RESID 10 (A): HA 4.261 4.261 4.296 -0.035 RESID 10 (A): H 7.636 7.636 7.229 0.407 RESID 11 (M): HA 4.597 4.597 4.351 0.246 RESID 11 (M): H 7.628 7.628 7.882 -0.254 RESID 12 (S): HA 5.066 5.066 4.907 0.159 RESID 12 (S): H 7.577 7.577 8.237 -0.660 RESID 13 (P): HA 4.495 4.495 4.861 -0.366 RESID 14 (I): HA 4.186 4.186 4.215 -0.029 RESID 14 (I): H 7.420 7.420 8.134 -0.714 N HA C CA CB H RESID 3 (C): ----- 0.074 ----- ----- ----- -0.259 RESID 4 (S): ----- -0.010 ----- ----- ----- -0.406 RESID 5 (H): ----- 0.265 ----- ----- ----- 0.252 RESID 6 (P): ----- 0.360 ----- ----- ----- ----- RESID 7 (V): ----- 0.108 ----- ----- ----- -0.046 RESID 8 (C): ----- -0.022 ----- ----- ----- -0.290 RESID 9 (S): ----- 0.021 ----- ----- ----- 0.007 RESID 10 (A): ----- -0.035 ----- ----- ----- 0.407 RESID 11 (M): ----- 0.246 ----- ----- ----- -0.254 RESID 12 (S): ----- 0.159 ----- ----- ----- -0.660 RESID 13 (P): ----- -0.366 ----- ----- ----- ----- RESID 14 (I): ----- -0.029 ----- ----- ----- -0.714 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 13 Average Difference: -0.044 +/- 0.194 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: 0.465 ppm Count: 11 Average Difference: 0.096 +/- 0.477 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.914 -0.253 RESID 2 (C): H 9.010 9.010 8.758 0.252 RESID 3 (C): HA 4.605 4.605 4.041 0.564 RESID 3 (C): H 8.555 8.555 8.852 -0.297 RESID 4 (S): HA 4.506 4.506 4.439 0.067 RESID 4 (S): H 7.895 7.895 8.216 -0.321 RESID 5 (H): HA 5.180 5.180 4.942 0.238 RESID 5 (H): H 8.208 8.208 7.577 0.631 RESID 6 (P): HA 4.353 4.353 4.082 0.271 RESID 7 (V): HA 3.967 3.967 3.929 0.038 RESID 7 (V): H 7.801 7.801 8.028 -0.227 RESID 8 (C): HA 4.297 4.297 4.602 -0.305 RESID 8 (C): H 8.039 8.039 8.362 -0.323 RESID 9 (S): HA 4.371 4.371 4.259 0.112 RESID 9 (S): H 8.554 8.554 8.362 0.192 RESID 10 (A): HA 4.261 4.261 4.283 -0.022 RESID 10 (A): H 7.636 7.636 7.427 0.209 RESID 11 (M): HA 4.597 4.597 4.417 0.180 RESID 11 (M): H 7.628 7.628 7.821 -0.193 RESID 12 (S): HA 5.066 5.066 4.927 0.139 RESID 12 (S): H 7.577 7.577 7.682 -0.105 RESID 13 (P): HA 4.495 4.495 4.777 -0.282 RESID 14 (I): HA 4.186 4.186 4.286 -0.100 RESID 14 (I): H 7.420 7.420 8.097 -0.677 N HA C CA CB H RESID 3 (C): ----- 0.564 ----- ----- ----- -0.297 RESID 4 (S): ----- 0.067 ----- ----- ----- -0.321 RESID 5 (H): ----- 0.238 ----- ----- ----- 0.631 RESID 6 (P): ----- 0.271 ----- ----- ----- ----- RESID 7 (V): ----- 0.038 ----- ----- ----- -0.227 RESID 8 (C): ----- -0.305 ----- ----- ----- -0.323 RESID 9 (S): ----- 0.112 ----- ----- ----- 0.192 RESID 10 (A): ----- -0.022 ----- ----- ----- 0.209 RESID 11 (M): ----- 0.180 ----- ----- ----- -0.193 RESID 12 (S): ----- 0.139 ----- ----- ----- -0.105 RESID 13 (P): ----- -0.282 ----- ----- ----- ----- RESID 14 (I): ----- -0.100 ----- ----- ----- -0.677 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: 13 Average Difference: -0.050 +/- 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: 0.356 ppm Count: 11 Average Difference: 0.078 +/- 0.365 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.414 0.247 RESID 2 (C): H 9.010 9.010 8.707 0.303 RESID 3 (C): HA 4.605 4.605 4.533 0.072 RESID 3 (C): H 8.555 8.555 8.332 0.223 RESID 4 (S): HA 4.506 4.506 4.576 -0.070 RESID 4 (S): H 7.895 7.895 7.798 0.097 RESID 5 (H): HA 5.180 5.180 4.985 0.195 RESID 5 (H): H 8.208 8.208 7.782 0.426 RESID 6 (P): HA 4.353 4.353 4.051 0.302 RESID 7 (V): HA 3.967 3.967 3.611 0.356 RESID 7 (V): H 7.801 7.801 7.532 0.269 RESID 8 (C): HA 4.297 4.297 4.465 -0.168 RESID 8 (C): H 8.039 8.039 7.917 0.122 RESID 9 (S): HA 4.371 4.371 4.710 -0.339 RESID 9 (S): H 8.554 8.554 8.705 -0.151 RESID 10 (A): HA 4.261 4.261 4.255 0.006 RESID 10 (A): H 7.636 7.636 7.893 -0.257 RESID 11 (M): HA 4.597 4.597 4.285 0.312 RESID 11 (M): H 7.628 7.628 7.507 0.121 RESID 12 (S): HA 5.066 5.066 4.917 0.149 RESID 12 (S): H 7.577 7.577 8.152 -0.575 RESID 13 (P): HA 4.495 4.495 4.813 -0.318 RESID 14 (I): HA 4.186 4.186 3.923 0.263 RESID 14 (I): H 7.420 7.420 8.334 -0.914 N HA C CA CB H RESID 3 (C): ----- 0.072 ----- ----- ----- 0.223 RESID 4 (S): ----- -0.070 ----- ----- ----- 0.097 RESID 5 (H): ----- 0.195 ----- ----- ----- 0.426 RESID 6 (P): ----- 0.302 ----- ----- ----- ----- RESID 7 (V): ----- 0.356 ----- ----- ----- 0.269 RESID 8 (C): ----- -0.168 ----- ----- ----- 0.122 RESID 9 (S): ----- -0.339 ----- ----- ----- -0.151 RESID 10 (A): ----- 0.006 ----- ----- ----- -0.257 RESID 11 (M): ----- 0.312 ----- ----- ----- 0.121 RESID 12 (S): ----- 0.149 ----- ----- ----- -0.575 RESID 13 (P): ----- -0.318 ----- ----- ----- ----- RESID 14 (I): ----- 0.263 ----- ----- ----- -0.914 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 13 Average Difference: -0.077 +/- 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: 0.392 ppm Count: 11 Average Difference: 0.031 +/- 0.410 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.435 0.226 RESID 2 (C): H 9.010 9.010 8.694 0.316 RESID 3 (C): HA 4.605 4.605 4.727 -0.122 RESID 3 (C): H 8.555 8.555 8.459 0.096 RESID 4 (S): HA 4.506 4.506 4.621 -0.115 RESID 4 (S): H 7.895 7.895 7.649 0.246 RESID 5 (H): HA 5.180 5.180 4.970 0.210 RESID 5 (H): H 8.208 8.208 7.892 0.316 RESID 6 (P): HA 4.353 4.353 4.094 0.259 RESID 7 (V): HA 3.967 3.967 3.690 0.277 RESID 7 (V): H 7.801 7.801 7.352 0.449 RESID 8 (C): HA 4.297 4.297 4.639 -0.342 RESID 8 (C): H 8.039 8.039 7.953 0.086 RESID 9 (S): HA 4.371 4.371 4.494 -0.123 RESID 9 (S): H 8.554 8.554 8.668 -0.114 RESID 10 (A): HA 4.261 4.261 4.288 -0.027 RESID 10 (A): H 7.636 7.636 7.683 -0.047 RESID 11 (M): HA 4.597 4.597 4.334 0.263 RESID 11 (M): H 7.628 7.628 7.526 0.102 RESID 12 (S): HA 5.066 5.066 4.951 0.115 RESID 12 (S): H 7.577 7.577 7.986 -0.409 RESID 13 (P): HA 4.495 4.495 4.868 -0.373 RESID 14 (I): HA 4.186 4.186 3.946 0.240 RESID 14 (I): H 7.420 7.420 8.171 -0.751 N HA C CA CB H RESID 3 (C): ----- -0.122 ----- ----- ----- 0.096 RESID 4 (S): ----- -0.115 ----- ----- ----- 0.246 RESID 5 (H): ----- 0.210 ----- ----- ----- 0.316 RESID 6 (P): ----- 0.259 ----- ----- ----- ----- RESID 7 (V): ----- 0.277 ----- ----- ----- 0.449 RESID 8 (C): ----- -0.342 ----- ----- ----- 0.086 RESID 9 (S): ----- -0.123 ----- ----- ----- -0.114 RESID 10 (A): ----- -0.027 ----- ----- ----- -0.047 RESID 11 (M): ----- 0.263 ----- ----- ----- 0.102 RESID 12 (S): ----- 0.115 ----- ----- ----- -0.409 RESID 13 (P): ----- -0.373 ----- ----- ----- ----- RESID 14 (I): ----- 0.240 ----- ----- ----- -0.751 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 13 Average Difference: -0.038 +/- 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: 0.335 ppm Count: 11 Average Difference: -0.026 +/- 0.350 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.837 -0.176 RESID 2 (C): H 9.010 9.010 8.416 0.594 RESID 3 (C): HA 4.605 4.605 4.077 0.528 RESID 3 (C): H 8.555 8.555 8.690 -0.135 RESID 4 (S): HA 4.506 4.506 4.570 -0.064 RESID 4 (S): H 7.895 7.895 8.144 -0.249 RESID 5 (H): HA 5.180 5.180 4.915 0.265 RESID 5 (H): H 8.208 8.208 7.694 0.514 RESID 6 (P): HA 4.353 4.353 4.002 0.351 RESID 7 (V): HA 3.967 3.967 3.678 0.289 RESID 7 (V): H 7.801 7.801 7.524 0.277 RESID 8 (C): HA 4.297 4.297 4.221 0.076 RESID 8 (C): H 8.039 8.039 8.045 -0.006 RESID 9 (S): HA 4.371 4.371 4.332 0.039 RESID 9 (S): H 8.554 8.554 8.740 -0.186 RESID 10 (A): HA 4.261 4.261 4.281 -0.020 RESID 10 (A): H 7.636 7.636 7.417 0.219 RESID 11 (M): HA 4.597 4.597 4.364 0.233 RESID 11 (M): H 7.628 7.628 7.984 -0.356 RESID 12 (S): HA 5.066 5.066 4.974 0.092 RESID 12 (S): H 7.577 7.577 7.944 -0.367 RESID 13 (P): HA 4.495 4.495 4.877 -0.382 RESID 14 (I): HA 4.186 4.186 4.151 0.035 RESID 14 (I): H 7.420 7.420 8.137 -0.717 N HA C CA CB H RESID 3 (C): ----- 0.528 ----- ----- ----- -0.135 RESID 4 (S): ----- -0.064 ----- ----- ----- -0.249 RESID 5 (H): ----- 0.265 ----- ----- ----- 0.514 RESID 6 (P): ----- 0.351 ----- ----- ----- ----- RESID 7 (V): ----- 0.289 ----- ----- ----- 0.277 RESID 8 (C): ----- 0.076 ----- ----- ----- -0.006 RESID 9 (S): ----- 0.039 ----- ----- ----- -0.186 RESID 10 (A): ----- -0.020 ----- ----- ----- 0.219 RESID 11 (M): ----- 0.233 ----- ----- ----- -0.356 RESID 12 (S): ----- 0.092 ----- ----- ----- -0.367 RESID 13 (P): ----- -0.382 ----- ----- ----- ----- RESID 14 (I): ----- 0.035 ----- ----- ----- -0.717 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 13 Average Difference: -0.097 +/- 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: 0.385 ppm Count: 11 Average Difference: 0.038 +/- 0.402 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.478 0.183 RESID 2 (C): H 9.010 9.010 8.590 0.420 RESID 3 (C): HA 4.605 4.605 4.784 -0.179 RESID 3 (C): H 8.555 8.555 8.419 0.136 RESID 4 (S): HA 4.506 4.506 4.545 -0.039 RESID 4 (S): H 7.895 7.895 7.587 0.308 RESID 5 (H): HA 5.180 5.180 5.027 0.153 RESID 5 (H): H 8.208 8.208 7.847 0.361 RESID 6 (P): HA 4.353 4.353 3.925 0.428 RESID 7 (V): HA 3.967 3.967 3.814 0.153 RESID 7 (V): H 7.801 7.801 7.868 -0.067 RESID 8 (C): HA 4.297 4.297 4.335 -0.038 RESID 8 (C): H 8.039 8.039 8.013 0.026 RESID 9 (S): HA 4.371 4.371 4.723 -0.352 RESID 9 (S): H 8.554 8.554 8.891 -0.337 RESID 10 (A): HA 4.261 4.261 4.297 -0.036 RESID 10 (A): H 7.636 7.636 7.171 0.465 RESID 11 (M): HA 4.597 4.597 4.362 0.235 RESID 11 (M): H 7.628 7.628 7.940 -0.312 RESID 12 (S): HA 5.066 5.066 4.951 0.115 RESID 12 (S): H 7.577 7.577 8.259 -0.682 RESID 13 (P): HA 4.495 4.495 4.961 -0.466 RESID 14 (I): HA 4.186 4.186 4.106 0.080 RESID 14 (I): H 7.420 7.420 8.173 -0.753 N HA C CA CB H RESID 3 (C): ----- -0.179 ----- ----- ----- 0.136 RESID 4 (S): ----- -0.039 ----- ----- ----- 0.308 RESID 5 (H): ----- 0.153 ----- ----- ----- 0.361 RESID 6 (P): ----- 0.428 ----- ----- ----- ----- RESID 7 (V): ----- 0.153 ----- ----- ----- -0.067 RESID 8 (C): ----- -0.038 ----- ----- ----- 0.026 RESID 9 (S): ----- -0.352 ----- ----- ----- -0.337 RESID 10 (A): ----- -0.036 ----- ----- ----- 0.465 RESID 11 (M): ----- 0.235 ----- ----- ----- -0.312 RESID 12 (S): ----- 0.115 ----- ----- ----- -0.682 RESID 13 (P): ----- -0.466 ----- ----- ----- ----- RESID 14 (I): ----- 0.080 ----- ----- ----- -0.753 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 13 Average Difference: -0.018 +/- 0.244 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: 0.414 ppm Count: 11 Average Difference: 0.040 +/- 0.432 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.562 0.099 RESID 2 (C): H 9.010 9.010 8.300 0.710 RESID 3 (C): HA 4.605 4.605 4.001 0.604 RESID 3 (C): H 8.555 8.555 8.535 0.020 RESID 4 (S): HA 4.506 4.506 4.533 -0.027 RESID 4 (S): H 7.895 7.895 8.215 -0.320 RESID 5 (H): HA 5.180 5.180 4.757 0.423 RESID 5 (H): H 8.208 8.208 8.110 0.098 RESID 6 (P): HA 4.353 4.353 4.064 0.289 RESID 7 (V): HA 3.967 3.967 3.919 0.048 RESID 7 (V): H 7.801 7.801 7.831 -0.030 RESID 8 (C): HA 4.297 4.297 4.496 -0.199 RESID 8 (C): H 8.039 8.039 9.128 -1.089 RESID 9 (S): HA 4.371 4.371 4.352 0.019 RESID 9 (S): H 8.554 8.554 8.741 -0.187 RESID 10 (A): HA 4.261 4.261 4.195 0.066 RESID 10 (A): H 7.636 7.636 7.515 0.121 RESID 11 (M): HA 4.597 4.597 4.550 0.047 RESID 11 (M): H 7.628 7.628 7.284 0.344 RESID 12 (S): HA 5.066 5.066 4.944 0.122 RESID 12 (S): H 7.577 7.577 8.283 -0.706 RESID 13 (P): HA 4.495 4.495 4.745 -0.250 RESID 14 (I): HA 4.186 4.186 4.021 0.165 RESID 14 (I): H 7.420 7.420 8.106 -0.686 N HA C CA CB H RESID 3 (C): ----- 0.604 ----- ----- ----- 0.020 RESID 4 (S): ----- -0.027 ----- ----- ----- -0.320 RESID 5 (H): ----- 0.423 ----- ----- ----- 0.098 RESID 6 (P): ----- 0.289 ----- ----- ----- ----- RESID 7 (V): ----- 0.048 ----- ----- ----- -0.030 RESID 8 (C): ----- -0.199 ----- ----- ----- -1.089 RESID 9 (S): ----- 0.019 ----- ----- ----- -0.187 RESID 10 (A): ----- 0.066 ----- ----- ----- 0.121 RESID 11 (M): ----- 0.047 ----- ----- ----- 0.344 RESID 12 (S): ----- 0.122 ----- ----- ----- -0.706 RESID 13 (P): ----- -0.250 ----- ----- ----- ----- RESID 14 (I): ----- 0.165 ----- ----- ----- -0.686 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: 13 Average Difference: -0.108 +/- 0.231 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: 0.517 ppm Count: 11 Average Difference: 0.157 +/- 0.517 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.370 0.291 RESID 2 (C): H 9.010 9.010 8.806 0.204 RESID 3 (C): HA 4.605 4.605 4.385 0.220 RESID 3 (C): H 8.555 8.555 8.634 -0.079 RESID 4 (S): HA 4.506 4.506 4.554 -0.048 RESID 4 (S): H 7.895 7.895 7.723 0.172 RESID 5 (H): HA 5.180 5.180 4.889 0.291 RESID 5 (H): H 8.208 8.208 7.739 0.469 RESID 6 (P): HA 4.353 4.353 3.988 0.365 RESID 7 (V): HA 3.967 3.967 3.616 0.351 RESID 7 (V): H 7.801 7.801 7.705 0.096 RESID 8 (C): HA 4.297 4.297 4.605 -0.308 RESID 8 (C): H 8.039 8.039 8.098 -0.059 RESID 9 (S): HA 4.371 4.371 4.172 0.199 RESID 9 (S): H 8.554 8.554 8.507 0.047 RESID 10 (A): HA 4.261 4.261 4.255 0.006 RESID 10 (A): H 7.636 7.636 8.223 -0.587 RESID 11 (M): HA 4.597 4.597 4.387 0.210 RESID 11 (M): H 7.628 7.628 7.830 -0.203 RESID 12 (S): HA 5.066 5.066 4.936 0.130 RESID 12 (S): H 7.577 7.577 8.155 -0.578 RESID 13 (P): HA 4.495 4.495 4.770 -0.275 RESID 14 (I): HA 4.186 4.186 4.070 0.116 RESID 14 (I): H 7.420 7.420 8.040 -0.620 N HA C CA CB H RESID 3 (C): ----- 0.220 ----- ----- ----- -0.079 RESID 4 (S): ----- -0.048 ----- ----- ----- 0.172 RESID 5 (H): ----- 0.291 ----- ----- ----- 0.469 RESID 6 (P): ----- 0.365 ----- ----- ----- ----- RESID 7 (V): ----- 0.351 ----- ----- ----- 0.096 RESID 8 (C): ----- -0.308 ----- ----- ----- -0.059 RESID 9 (S): ----- 0.199 ----- ----- ----- 0.047 RESID 10 (A): ----- 0.006 ----- ----- ----- -0.587 RESID 11 (M): ----- 0.210 ----- ----- ----- -0.203 RESID 12 (S): ----- 0.130 ----- ----- ----- -0.578 RESID 13 (P): ----- -0.275 ----- ----- ----- ----- RESID 14 (I): ----- 0.116 ----- ----- ----- -0.620 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 13 Average Difference: -0.119 +/- 0.219 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: 0.359 ppm Count: 11 Average Difference: 0.103 +/- 0.361 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.652 0.009 RESID 2 (C): H 9.010 9.010 8.618 0.392 RESID 3 (C): HA 4.605 4.605 4.361 0.244 RESID 3 (C): H 8.555 8.555 8.870 -0.315 RESID 4 (S): HA 4.506 4.506 4.452 0.054 RESID 4 (S): H 7.895 7.895 8.249 -0.354 RESID 5 (H): HA 5.180 5.180 4.998 0.182 RESID 5 (H): H 8.208 8.208 7.917 0.291 RESID 6 (P): HA 4.353 4.353 3.913 0.440 RESID 7 (V): HA 3.967 3.967 3.698 0.269 RESID 7 (V): H 7.801 7.801 7.850 -0.049 RESID 8 (C): HA 4.297 4.297 4.309 -0.012 RESID 8 (C): H 8.039 8.039 8.312 -0.273 RESID 9 (S): HA 4.371 4.371 4.218 0.153 RESID 9 (S): H 8.554 8.554 8.232 0.322 RESID 10 (A): HA 4.261 4.261 4.198 0.063 RESID 10 (A): H 7.636 7.636 8.138 -0.502 RESID 11 (M): HA 4.597 4.597 4.243 0.354 RESID 11 (M): H 7.628 7.628 7.640 -0.012 RESID 12 (S): HA 5.066 5.066 4.893 0.173 RESID 12 (S): H 7.577 7.577 7.972 -0.395 RESID 13 (P): HA 4.495 4.495 4.781 -0.286 RESID 14 (I): HA 4.186 4.186 4.005 0.181 RESID 14 (I): H 7.420 7.420 8.184 -0.764 N HA C CA CB H RESID 3 (C): ----- 0.244 ----- ----- ----- -0.315 RESID 4 (S): ----- 0.054 ----- ----- ----- -0.354 RESID 5 (H): ----- 0.182 ----- ----- ----- 0.291 RESID 6 (P): ----- 0.440 ----- ----- ----- ----- RESID 7 (V): ----- 0.269 ----- ----- ----- -0.049 RESID 8 (C): ----- -0.012 ----- ----- ----- -0.273 RESID 9 (S): ----- 0.153 ----- ----- ----- 0.322 RESID 10 (A): ----- 0.063 ----- ----- ----- -0.502 RESID 11 (M): ----- 0.354 ----- ----- ----- -0.012 RESID 12 (S): ----- 0.173 ----- ----- ----- -0.395 RESID 13 (P): ----- -0.286 ----- ----- ----- ----- RESID 14 (I): ----- 0.181 ----- ----- ----- -0.764 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 13 Average Difference: -0.140 +/- 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: 0.386 ppm Count: 11 Average Difference: 0.151 +/- 0.372 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.722 -0.061 RESID 2 (C): H 9.010 9.010 8.714 0.296 RESID 3 (C): HA 4.605 4.605 3.995 0.610 RESID 3 (C): H 8.555 8.555 8.822 -0.267 RESID 4 (S): HA 4.506 4.506 4.508 -0.002 RESID 4 (S): H 7.895 7.895 8.261 -0.366 RESID 5 (H): HA 5.180 5.180 4.852 0.328 RESID 5 (H): H 8.208 8.208 8.160 0.048 RESID 6 (P): HA 4.353 4.353 3.965 0.388 RESID 7 (V): HA 3.967 3.967 3.714 0.253 RESID 7 (V): H 7.801 7.801 7.912 -0.111 RESID 8 (C): HA 4.297 4.297 4.311 -0.014 RESID 8 (C): H 8.039 8.039 8.144 -0.105 RESID 9 (S): HA 4.371 4.371 4.300 0.071 RESID 9 (S): H 8.554 8.554 8.638 -0.084 RESID 10 (A): HA 4.261 4.261 4.345 -0.084 RESID 10 (A): H 7.636 7.636 7.552 0.084 RESID 11 (M): HA 4.597 4.597 4.438 0.159 RESID 11 (M): H 7.628 7.628 7.669 -0.041 RESID 12 (S): HA 5.066 5.066 4.941 0.125 RESID 12 (S): H 7.577 7.577 8.099 -0.522 RESID 13 (P): HA 4.495 4.495 4.846 -0.351 RESID 14 (I): HA 4.186 4.186 3.972 0.214 RESID 14 (I): H 7.420 7.420 8.165 -0.745 N HA C CA CB H RESID 3 (C): ----- 0.610 ----- ----- ----- -0.267 RESID 4 (S): ----- -0.002 ----- ----- ----- -0.366 RESID 5 (H): ----- 0.328 ----- ----- ----- 0.048 RESID 6 (P): ----- 0.388 ----- ----- ----- ----- RESID 7 (V): ----- 0.253 ----- ----- ----- -0.111 RESID 8 (C): ----- -0.014 ----- ----- ----- -0.105 RESID 9 (S): ----- 0.071 ----- ----- ----- -0.084 RESID 10 (A): ----- -0.084 ----- ----- ----- 0.084 RESID 11 (M): ----- 0.159 ----- ----- ----- -0.041 RESID 12 (S): ----- 0.125 ----- ----- ----- -0.522 RESID 13 (P): ----- -0.351 ----- ----- ----- ----- RESID 14 (I): ----- 0.214 ----- ----- ----- -0.745 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 13 Average Difference: -0.126 +/- 0.244 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: 11 Average Difference: 0.165 +/- 0.294 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.530 0.131 RESID 2 (C): H 9.010 9.010 8.723 0.287 RESID 3 (C): HA 4.605 4.605 4.283 0.322 RESID 3 (C): H 8.555 8.555 8.688 -0.133 RESID 4 (S): HA 4.506 4.506 4.391 0.115 RESID 4 (S): H 7.895 7.895 8.040 -0.145 RESID 5 (H): HA 5.180 5.180 4.969 0.211 RESID 5 (H): H 8.208 8.208 7.909 0.299 RESID 6 (P): HA 4.353 4.353 3.996 0.357 RESID 7 (V): HA 3.967 3.967 3.669 0.298 RESID 7 (V): H 7.801 7.801 8.201 -0.400 RESID 8 (C): HA 4.297 4.297 4.369 -0.072 RESID 8 (C): H 8.039 8.039 8.201 -0.162 RESID 9 (S): HA 4.371 4.371 4.231 0.140 RESID 9 (S): H 8.554 8.554 8.619 -0.065 RESID 10 (A): HA 4.261 4.261 4.255 0.006 RESID 10 (A): H 7.636 7.636 8.099 -0.463 RESID 11 (M): HA 4.597 4.597 4.277 0.320 RESID 11 (M): H 7.628 7.628 7.645 -0.017 RESID 12 (S): HA 5.066 5.066 4.936 0.130 RESID 12 (S): H 7.577 7.577 8.009 -0.432 RESID 13 (P): HA 4.495 4.495 4.717 -0.222 RESID 14 (I): HA 4.186 4.186 3.987 0.199 RESID 14 (I): H 7.420 7.420 8.127 -0.707 N HA C CA CB H RESID 3 (C): ----- 0.322 ----- ----- ----- -0.133 RESID 4 (S): ----- 0.115 ----- ----- ----- -0.145 RESID 5 (H): ----- 0.211 ----- ----- ----- 0.299 RESID 6 (P): ----- 0.357 ----- ----- ----- ----- RESID 7 (V): ----- 0.298 ----- ----- ----- -0.400 RESID 8 (C): ----- -0.072 ----- ----- ----- -0.162 RESID 9 (S): ----- 0.140 ----- ----- ----- -0.065 RESID 10 (A): ----- 0.006 ----- ----- ----- -0.463 RESID 11 (M): ----- 0.320 ----- ----- ----- -0.017 RESID 12 (S): ----- 0.130 ----- ----- ----- -0.432 RESID 13 (P): ----- -0.222 ----- ----- ----- ----- RESID 14 (I): ----- 0.199 ----- ----- ----- -0.707 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 13 Average Difference: -0.149 +/- 0.168 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: 0.344 ppm Count: 11 Average Difference: 0.176 +/- 0.310 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.371 0.290 RESID 2 (C): H 9.010 9.010 8.829 0.181 RESID 3 (C): HA 4.605 4.605 4.398 0.207 RESID 3 (C): H 8.555 8.555 8.738 -0.183 RESID 4 (S): HA 4.506 4.506 4.594 -0.088 RESID 4 (S): H 7.895 7.895 7.758 0.138 RESID 5 (H): HA 5.180 5.180 4.979 0.201 RESID 5 (H): H 8.208 8.208 7.672 0.536 RESID 6 (P): HA 4.353 4.353 3.967 0.386 RESID 7 (V): HA 3.967 3.967 3.767 0.200 RESID 7 (V): H 7.801 7.801 7.681 0.120 RESID 8 (C): HA 4.297 4.297 4.521 -0.224 RESID 8 (C): H 8.039 8.039 8.243 -0.204 RESID 9 (S): HA 4.371 4.371 4.352 0.019 RESID 9 (S): H 8.554 8.554 8.465 0.089 RESID 10 (A): HA 4.261 4.261 4.212 0.049 RESID 10 (A): H 7.636 7.636 7.686 -0.050 RESID 11 (M): HA 4.597 4.597 4.233 0.364 RESID 11 (M): H 7.628 7.628 7.777 -0.149 RESID 12 (S): HA 5.066 5.066 4.884 0.182 RESID 12 (S): H 7.577 7.577 7.986 -0.409 RESID 13 (P): HA 4.495 4.495 4.798 -0.303 RESID 14 (I): HA 4.186 4.186 4.030 0.156 RESID 14 (I): H 7.420 7.420 8.069 -0.649 N HA C CA CB H RESID 3 (C): ----- 0.207 ----- ----- ----- -0.183 RESID 4 (S): ----- -0.088 ----- ----- ----- 0.138 RESID 5 (H): ----- 0.201 ----- ----- ----- 0.536 RESID 6 (P): ----- 0.386 ----- ----- ----- ----- RESID 7 (V): ----- 0.200 ----- ----- ----- 0.120 RESID 8 (C): ----- -0.224 ----- ----- ----- -0.204 RESID 9 (S): ----- 0.019 ----- ----- ----- 0.089 RESID 10 (A): ----- 0.049 ----- ----- ----- -0.050 RESID 11 (M): ----- 0.364 ----- ----- ----- -0.149 RESID 12 (S): ----- 0.182 ----- ----- ----- -0.409 RESID 13 (P): ----- -0.303 ----- ----- ----- ----- RESID 14 (I): ----- 0.156 ----- ----- ----- -0.649 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: 13 Average Difference: -0.111 +/- 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: 0.309 ppm Count: 11 Average Difference: 0.053 +/- 0.319 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.442 0.219 RESID 2 (C): H 9.010 9.010 8.584 0.426 RESID 3 (C): HA 4.605 4.605 4.383 0.222 RESID 3 (C): H 8.555 8.555 8.617 -0.062 RESID 4 (S): HA 4.506 4.506 4.661 -0.155 RESID 4 (S): H 7.895 7.895 7.664 0.231 RESID 5 (H): HA 5.180 5.180 5.001 0.179 RESID 5 (H): H 8.208 8.208 7.689 0.519 RESID 6 (P): HA 4.353 4.353 3.980 0.373 RESID 7 (V): HA 3.967 3.967 3.802 0.165 RESID 7 (V): H 7.801 7.801 7.723 0.078 RESID 8 (C): HA 4.297 4.297 4.475 -0.178 RESID 8 (C): H 8.039 8.039 8.247 -0.208 RESID 9 (S): HA 4.371 4.371 4.267 0.104 RESID 9 (S): H 8.554 8.554 8.686 -0.132 RESID 10 (A): HA 4.261 4.261 4.217 0.044 RESID 10 (A): H 7.636 7.636 7.361 0.275 RESID 11 (M): HA 4.597 4.597 4.424 0.173 RESID 11 (M): H 7.628 7.628 7.767 -0.139 RESID 12 (S): HA 5.066 5.066 4.937 0.129 RESID 12 (S): H 7.577 7.577 7.680 -0.103 RESID 13 (P): HA 4.495 4.495 4.712 -0.217 RESID 14 (I): HA 4.186 4.186 4.114 0.072 RESID 14 (I): H 7.420 7.420 8.123 -0.703 N HA C CA CB H RESID 3 (C): ----- 0.222 ----- ----- ----- -0.062 RESID 4 (S): ----- -0.155 ----- ----- ----- 0.231 RESID 5 (H): ----- 0.179 ----- ----- ----- 0.519 RESID 6 (P): ----- 0.373 ----- ----- ----- ----- RESID 7 (V): ----- 0.165 ----- ----- ----- 0.078 RESID 8 (C): ----- -0.178 ----- ----- ----- -0.208 RESID 9 (S): ----- 0.104 ----- ----- ----- -0.132 RESID 10 (A): ----- 0.044 ----- ----- ----- 0.275 RESID 11 (M): ----- 0.173 ----- ----- ----- -0.139 RESID 12 (S): ----- 0.129 ----- ----- ----- -0.103 RESID 13 (P): ----- -0.217 ----- ----- ----- ----- RESID 14 (I): ----- 0.072 ----- ----- ----- -0.703 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 13 Average Difference: -0.087 +/- 0.174 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: 0.327 ppm Count: 11 Average Difference: -0.017 +/- 0.342 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.601 0.060 RESID 2 (C): H 9.010 9.010 8.599 0.411 RESID 3 (C): HA 4.605 4.605 4.693 -0.088 RESID 3 (C): H 8.555 8.555 8.493 0.062 RESID 4 (S): HA 4.506 4.506 4.447 0.059 RESID 4 (S): H 7.895 7.895 7.910 -0.015 RESID 5 (H): HA 5.180 5.180 5.023 0.157 RESID 5 (H): H 8.208 8.208 7.899 0.309 RESID 6 (P): HA 4.353 4.353 4.010 0.343 RESID 7 (V): HA 3.967 3.967 3.711 0.256 RESID 7 (V): H 7.801 7.801 7.508 0.293 RESID 8 (C): HA 4.297 4.297 4.351 -0.054 RESID 8 (C): H 8.039 8.039 8.477 -0.438 RESID 9 (S): HA 4.371 4.371 4.459 -0.088 RESID 9 (S): H 8.554 8.554 8.774 -0.220 RESID 10 (A): HA 4.261 4.261 4.237 0.024 RESID 10 (A): H 7.636 7.636 7.287 0.349 RESID 11 (M): HA 4.597 4.597 4.429 0.168 RESID 11 (M): H 7.628 7.628 7.716 -0.088 RESID 12 (S): HA 5.066 5.066 4.931 0.135 RESID 12 (S): H 7.577 7.577 8.267 -0.690 RESID 13 (P): HA 4.495 4.495 4.880 -0.385 RESID 14 (I): HA 4.186 4.186 4.140 0.046 RESID 14 (I): H 7.420 7.420 8.131 -0.711 N HA C CA CB H RESID 3 (C): ----- -0.088 ----- ----- ----- 0.062 RESID 4 (S): ----- 0.059 ----- ----- ----- -0.015 RESID 5 (H): ----- 0.157 ----- ----- ----- 0.309 RESID 6 (P): ----- 0.343 ----- ----- ----- ----- RESID 7 (V): ----- 0.256 ----- ----- ----- 0.293 RESID 8 (C): ----- -0.054 ----- ----- ----- -0.438 RESID 9 (S): ----- -0.088 ----- ----- ----- -0.220 RESID 10 (A): ----- 0.024 ----- ----- ----- 0.349 RESID 11 (M): ----- 0.168 ----- ----- ----- -0.088 RESID 12 (S): ----- 0.135 ----- ----- ----- -0.690 RESID 13 (P): ----- -0.385 ----- ----- ----- ----- RESID 14 (I): ----- 0.046 ----- ----- ----- -0.711 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 13 Average Difference: -0.049 +/- 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: 0.394 ppm Count: 11 Average Difference: 0.067 +/- 0.407 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.661 4.661 4.553 0.108 RESID 2 (C): H 9.010 9.010 8.682 0.328 RESID 3 (C): HA 4.605 4.605 4.435 0.170 RESID 3 (C): H 8.555 8.555 8.778 -0.223 RESID 4 (S): HA 4.506 4.506 4.610 -0.104 RESID 4 (S): H 7.895 7.895 7.632 0.263 RESID 5 (H): HA 5.180 5.180 4.948 0.232 RESID 5 (H): H 8.208 8.208 7.817 0.391 RESID 6 (P): HA 4.353 4.353 3.993 0.360 RESID 7 (V): HA 3.967 3.967 3.605 0.362 RESID 7 (V): H 7.801 7.801 7.532 0.269 RESID 8 (C): HA 4.297 4.297 4.288 0.009 RESID 8 (C): H 8.039 8.039 8.116 -0.077 RESID 9 (S): HA 4.371 4.371 4.205 0.166 RESID 9 (S): H 8.554 8.554 8.365 0.189 RESID 10 (A): HA 4.261 4.261 4.246 0.015 RESID 10 (A): H 7.636 7.636 8.035 -0.399 RESID 11 (M): HA 4.597 4.597 4.197 0.400 RESID 11 (M): H 7.628 7.628 7.462 0.166 RESID 12 (S): HA 5.066 5.066 4.929 0.137 RESID 12 (S): H 7.577 7.577 8.088 -0.511 RESID 13 (P): HA 4.495 4.495 4.781 -0.286 RESID 14 (I): HA 4.186 4.186 4.140 0.046 RESID 14 (I): H 7.420 7.420 8.223 -0.803 N HA C CA CB H RESID 3 (C): ----- 0.170 ----- ----- ----- -0.223 RESID 4 (S): ----- -0.104 ----- ----- ----- 0.263 RESID 5 (H): ----- 0.232 ----- ----- ----- 0.391 RESID 6 (P): ----- 0.360 ----- ----- ----- ----- RESID 7 (V): ----- 0.362 ----- ----- ----- 0.269 RESID 8 (C): ----- 0.009 ----- ----- ----- -0.077 RESID 9 (S): ----- 0.166 ----- ----- ----- 0.189 RESID 10 (A): ----- 0.015 ----- ----- ----- -0.399 RESID 11 (M): ----- 0.400 ----- ----- ----- 0.166 RESID 12 (S): ----- 0.137 ----- ----- ----- -0.511 RESID 13 (P): ----- -0.286 ----- ----- ----- ----- RESID 14 (I): ----- 0.046 ----- ----- ----- -0.803 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 13 Average Difference: -0.124 +/- 0.195 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: 0.380 ppm Count: 11 Average Difference: 0.037 +/- 0.396 ppm