For BMRB entry 25769: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.738 0.402 RESID 3 (F): HA 4.690 4.690 4.454 0.236 RESID 4 (S): HA 4.400 4.400 4.680 -0.280 RESID 5 (K): HA 4.290 4.290 3.964 0.326 RESID 6 (L): HA 4.310 4.310 4.330 -0.020 RESID 7 (A): HA 4.130 4.130 4.256 -0.126 RESID 9 (K): HA 4.285 4.285 4.214 0.071 RESID 10 (K): HA 4.220 4.220 4.094 0.126 RESID 11 (I): HA 4.175 4.175 3.866 0.309 RESID 12 (K): HA 4.100 4.100 4.301 -0.201 RESID 13 (N): HA 4.570 4.570 4.536 0.034 RESID 14 (L): HA 4.315 4.315 4.172 0.143 RESID 15 (L): HA 4.420 4.420 3.973 0.447 RESID 16 (I): HA 4.170 4.170 3.854 0.316 RESID 17 (S): HA 4.200 4.200 4.390 -0.190 RESID 19 (L): HA 4.310 4.310 4.280 0.030 RESID 20 (K): HA 4.000 4.000 4.279 -0.279 N HA C CA CB H RESID 3 (F): ----- 0.236 ----- ----- ----- ----- RESID 4 (S): ----- -0.280 ----- ----- ----- ----- RESID 5 (K): ----- 0.326 ----- ----- ----- ----- RESID 6 (L): ----- -0.020 ----- ----- ----- ----- RESID 7 (A): ----- -0.126 ----- ----- ----- ----- RESID 9 (K): ----- 0.071 ----- ----- ----- ----- RESID 10 (K): ----- 0.126 ----- ----- ----- ----- RESID 11 (I): ----- 0.309 ----- ----- ----- ----- RESID 12 (K): ----- -0.201 ----- ----- ----- ----- RESID 13 (N): ----- 0.034 ----- ----- ----- ----- RESID 14 (L): ----- 0.143 ----- ----- ----- ----- RESID 15 (L): ----- 0.447 ----- ----- ----- ----- RESID 16 (I): ----- 0.316 ----- ----- ----- ----- RESID 17 (S): ----- -0.190 ----- ----- ----- ----- RESID 19 (L): ----- 0.030 ----- ----- ----- ----- RESID 20 (K): ----- -0.279 ----- ----- ----- ----- 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: 21 Average Difference: -0.077 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.797 0.343 RESID 3 (F): HA 4.690 4.690 4.399 0.291 RESID 4 (S): HA 4.400 4.400 4.638 -0.238 RESID 5 (K): HA 4.290 4.290 3.975 0.315 RESID 6 (L): HA 4.310 4.310 4.198 0.112 RESID 7 (A): HA 4.130 4.130 4.162 -0.032 RESID 9 (K): HA 4.285 4.285 4.194 0.091 RESID 10 (K): HA 4.220 4.220 4.100 0.120 RESID 11 (I): HA 4.175 4.175 3.883 0.292 RESID 12 (K): HA 4.100 4.100 4.238 -0.138 RESID 13 (N): HA 4.570 4.570 4.428 0.142 RESID 14 (L): HA 4.315 4.315 4.107 0.208 RESID 15 (L): HA 4.420 4.420 4.026 0.394 RESID 16 (I): HA 4.170 4.170 3.754 0.416 RESID 17 (S): HA 4.200 4.200 4.357 -0.157 RESID 19 (L): HA 4.310 4.310 4.266 0.044 RESID 20 (K): HA 4.000 4.000 4.251 -0.251 N HA C CA CB H RESID 3 (F): ----- 0.291 ----- ----- ----- ----- RESID 4 (S): ----- -0.238 ----- ----- ----- ----- RESID 5 (K): ----- 0.315 ----- ----- ----- ----- RESID 6 (L): ----- 0.112 ----- ----- ----- ----- RESID 7 (A): ----- -0.032 ----- ----- ----- ----- RESID 9 (K): ----- 0.091 ----- ----- ----- ----- RESID 10 (K): ----- 0.120 ----- ----- ----- ----- RESID 11 (I): ----- 0.292 ----- ----- ----- ----- RESID 12 (K): ----- -0.138 ----- ----- ----- ----- RESID 13 (N): ----- 0.142 ----- ----- ----- ----- RESID 14 (L): ----- 0.208 ----- ----- ----- ----- RESID 15 (L): ----- 0.394 ----- ----- ----- ----- RESID 16 (I): ----- 0.416 ----- ----- ----- ----- RESID 17 (S): ----- -0.157 ----- ----- ----- ----- RESID 19 (L): ----- 0.044 ----- ----- ----- ----- RESID 20 (K): ----- -0.251 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 21 Average Difference: -0.106 +/- 0.198 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.750 0.390 RESID 3 (F): HA 4.690 4.690 4.440 0.250 RESID 4 (S): HA 4.400 4.400 4.665 -0.265 RESID 5 (K): HA 4.290 4.290 3.970 0.320 RESID 6 (L): HA 4.310 4.310 4.328 -0.018 RESID 7 (A): HA 4.130 4.130 4.247 -0.117 RESID 9 (K): HA 4.285 4.285 4.195 0.090 RESID 10 (K): HA 4.220 4.220 4.105 0.115 RESID 11 (I): HA 4.175 4.175 3.878 0.297 RESID 12 (K): HA 4.100 4.100 4.243 -0.143 RESID 13 (N): HA 4.570 4.570 4.424 0.146 RESID 14 (L): HA 4.315 4.315 4.102 0.213 RESID 15 (L): HA 4.420 4.420 4.024 0.396 RESID 16 (I): HA 4.170 4.170 3.753 0.417 RESID 17 (S): HA 4.200 4.200 4.417 -0.217 RESID 19 (L): HA 4.310 4.310 4.493 -0.183 RESID 20 (K): HA 4.000 4.000 4.300 -0.300 N HA C CA CB H RESID 3 (F): ----- 0.250 ----- ----- ----- ----- RESID 4 (S): ----- -0.265 ----- ----- ----- ----- RESID 5 (K): ----- 0.320 ----- ----- ----- ----- RESID 6 (L): ----- -0.018 ----- ----- ----- ----- RESID 7 (A): ----- -0.117 ----- ----- ----- ----- RESID 9 (K): ----- 0.090 ----- ----- ----- ----- RESID 10 (K): ----- 0.115 ----- ----- ----- ----- RESID 11 (I): ----- 0.297 ----- ----- ----- ----- RESID 12 (K): ----- -0.143 ----- ----- ----- ----- RESID 13 (N): ----- 0.146 ----- ----- ----- ----- RESID 14 (L): ----- 0.213 ----- ----- ----- ----- RESID 15 (L): ----- 0.396 ----- ----- ----- ----- RESID 16 (I): ----- 0.417 ----- ----- ----- ----- RESID 17 (S): ----- -0.217 ----- ----- ----- ----- RESID 19 (L): ----- -0.183 ----- ----- ----- ----- RESID 20 (K): ----- -0.300 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 21 Average Difference: -0.079 +/- 0.225 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.791 0.349 RESID 3 (F): HA 4.690 4.690 4.395 0.295 RESID 4 (S): HA 4.400 4.400 4.637 -0.237 RESID 5 (K): HA 4.290 4.290 3.987 0.303 RESID 6 (L): HA 4.310 4.310 4.327 -0.017 RESID 7 (A): HA 4.130 4.130 4.240 -0.110 RESID 9 (K): HA 4.285 4.285 4.194 0.091 RESID 10 (K): HA 4.220 4.220 4.101 0.119 RESID 11 (I): HA 4.175 4.175 3.885 0.290 RESID 12 (K): HA 4.100 4.100 4.242 -0.142 RESID 13 (N): HA 4.570 4.570 4.426 0.144 RESID 14 (L): HA 4.315 4.315 4.087 0.228 RESID 15 (L): HA 4.420 4.420 3.975 0.445 RESID 16 (I): HA 4.170 4.170 3.734 0.436 RESID 17 (S): HA 4.200 4.200 4.354 -0.154 RESID 19 (L): HA 4.310 4.310 4.308 0.002 RESID 20 (K): HA 4.000 4.000 4.207 -0.207 N HA C CA CB H RESID 3 (F): ----- 0.295 ----- ----- ----- ----- RESID 4 (S): ----- -0.237 ----- ----- ----- ----- RESID 5 (K): ----- 0.303 ----- ----- ----- ----- RESID 6 (L): ----- -0.017 ----- ----- ----- ----- RESID 7 (A): ----- -0.110 ----- ----- ----- ----- RESID 9 (K): ----- 0.091 ----- ----- ----- ----- RESID 10 (K): ----- 0.119 ----- ----- ----- ----- RESID 11 (I): ----- 0.290 ----- ----- ----- ----- RESID 12 (K): ----- -0.142 ----- ----- ----- ----- RESID 13 (N): ----- 0.144 ----- ----- ----- ----- RESID 14 (L): ----- 0.228 ----- ----- ----- ----- RESID 15 (L): ----- 0.445 ----- ----- ----- ----- RESID 16 (I): ----- 0.436 ----- ----- ----- ----- RESID 17 (S): ----- -0.154 ----- ----- ----- ----- RESID 19 (L): ----- 0.002 ----- ----- ----- ----- RESID 20 (K): ----- -0.207 ----- ----- ----- ----- 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: 21 Average Difference: -0.091 +/- 0.214 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.795 0.345 RESID 3 (F): HA 4.690 4.690 4.351 0.339 RESID 4 (S): HA 4.400 4.400 4.590 -0.190 RESID 5 (K): HA 4.290 4.290 3.970 0.320 RESID 6 (L): HA 4.310 4.310 4.331 -0.021 RESID 7 (A): HA 4.130 4.130 4.242 -0.112 RESID 9 (K): HA 4.285 4.285 4.212 0.073 RESID 10 (K): HA 4.220 4.220 4.087 0.133 RESID 11 (I): HA 4.175 4.175 3.849 0.326 RESID 12 (K): HA 4.100 4.100 4.291 -0.191 RESID 13 (N): HA 4.570 4.570 4.500 0.070 RESID 14 (L): HA 4.315 4.315 4.101 0.214 RESID 15 (L): HA 4.420 4.420 4.002 0.418 RESID 16 (I): HA 4.170 4.170 3.756 0.414 RESID 17 (S): HA 4.200 4.200 4.421 -0.221 RESID 19 (L): HA 4.310 4.310 4.412 -0.102 RESID 20 (K): HA 4.000 4.000 4.397 -0.397 N HA C CA CB H RESID 3 (F): ----- 0.339 ----- ----- ----- ----- RESID 4 (S): ----- -0.190 ----- ----- ----- ----- RESID 5 (K): ----- 0.320 ----- ----- ----- ----- RESID 6 (L): ----- -0.021 ----- ----- ----- ----- RESID 7 (A): ----- -0.112 ----- ----- ----- ----- RESID 9 (K): ----- 0.073 ----- ----- ----- ----- RESID 10 (K): ----- 0.133 ----- ----- ----- ----- RESID 11 (I): ----- 0.326 ----- ----- ----- ----- RESID 12 (K): ----- -0.191 ----- ----- ----- ----- RESID 13 (N): ----- 0.070 ----- ----- ----- ----- RESID 14 (L): ----- 0.214 ----- ----- ----- ----- RESID 15 (L): ----- 0.418 ----- ----- ----- ----- RESID 16 (I): ----- 0.414 ----- ----- ----- ----- RESID 17 (S): ----- -0.221 ----- ----- ----- ----- RESID 19 (L): ----- -0.102 ----- ----- ----- ----- RESID 20 (K): ----- -0.397 ----- ----- ----- ----- 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: 21 Average Difference: -0.080 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.800 0.340 RESID 3 (F): HA 4.690 4.690 4.391 0.299 RESID 4 (S): HA 4.400 4.400 4.615 -0.215 RESID 5 (K): HA 4.290 4.290 3.997 0.293 RESID 6 (L): HA 4.310 4.310 4.337 -0.027 RESID 7 (A): HA 4.130 4.130 4.241 -0.111 RESID 9 (K): HA 4.285 4.285 4.210 0.075 RESID 10 (K): HA 4.220 4.220 4.099 0.121 RESID 11 (I): HA 4.175 4.175 3.862 0.313 RESID 12 (K): HA 4.100 4.100 4.290 -0.190 RESID 13 (N): HA 4.570 4.570 4.521 0.049 RESID 14 (L): HA 4.315 4.315 4.139 0.176 RESID 15 (L): HA 4.420 4.420 3.915 0.505 RESID 16 (I): HA 4.170 4.170 3.774 0.396 RESID 17 (S): HA 4.200 4.200 4.338 -0.138 RESID 19 (L): HA 4.310 4.310 4.317 -0.007 RESID 20 (K): HA 4.000 4.000 4.187 -0.187 N HA C CA CB H RESID 3 (F): ----- 0.299 ----- ----- ----- ----- RESID 4 (S): ----- -0.215 ----- ----- ----- ----- RESID 5 (K): ----- 0.293 ----- ----- ----- ----- RESID 6 (L): ----- -0.027 ----- ----- ----- ----- RESID 7 (A): ----- -0.111 ----- ----- ----- ----- RESID 9 (K): ----- 0.075 ----- ----- ----- ----- RESID 10 (K): ----- 0.121 ----- ----- ----- ----- RESID 11 (I): ----- 0.313 ----- ----- ----- ----- RESID 12 (K): ----- -0.190 ----- ----- ----- ----- RESID 13 (N): ----- 0.049 ----- ----- ----- ----- RESID 14 (L): ----- 0.176 ----- ----- ----- ----- RESID 15 (L): ----- 0.505 ----- ----- ----- ----- RESID 16 (I): ----- 0.396 ----- ----- ----- ----- RESID 17 (S): ----- -0.138 ----- ----- ----- ----- RESID 19 (L): ----- -0.007 ----- ----- ----- ----- RESID 20 (K): ----- -0.187 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 21 Average Difference: -0.082 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.800 0.340 RESID 3 (F): HA 4.690 4.690 4.364 0.326 RESID 4 (S): HA 4.400 4.400 4.622 -0.222 RESID 5 (K): HA 4.290 4.290 3.994 0.296 RESID 6 (L): HA 4.310 4.310 4.335 -0.025 RESID 7 (A): HA 4.130 4.130 4.242 -0.112 RESID 9 (K): HA 4.285 4.285 4.194 0.091 RESID 10 (K): HA 4.220 4.220 4.100 0.120 RESID 11 (I): HA 4.175 4.175 3.884 0.291 RESID 12 (K): HA 4.100 4.100 4.233 -0.133 RESID 13 (N): HA 4.570 4.570 4.449 0.121 RESID 14 (L): HA 4.315 4.315 4.136 0.179 RESID 15 (L): HA 4.420 4.420 4.048 0.372 RESID 16 (I): HA 4.170 4.170 3.787 0.383 RESID 17 (S): HA 4.200 4.200 4.354 -0.154 RESID 19 (L): HA 4.310 4.310 4.388 -0.078 RESID 20 (K): HA 4.000 4.000 4.439 -0.439 N HA C CA CB H RESID 3 (F): ----- 0.326 ----- ----- ----- ----- RESID 4 (S): ----- -0.222 ----- ----- ----- ----- RESID 5 (K): ----- 0.296 ----- ----- ----- ----- RESID 6 (L): ----- -0.025 ----- ----- ----- ----- RESID 7 (A): ----- -0.112 ----- ----- ----- ----- RESID 9 (K): ----- 0.091 ----- ----- ----- ----- RESID 10 (K): ----- 0.120 ----- ----- ----- ----- RESID 11 (I): ----- 0.291 ----- ----- ----- ----- RESID 12 (K): ----- -0.133 ----- ----- ----- ----- RESID 13 (N): ----- 0.121 ----- ----- ----- ----- RESID 14 (L): ----- 0.179 ----- ----- ----- ----- RESID 15 (L): ----- 0.372 ----- ----- ----- ----- RESID 16 (I): ----- 0.383 ----- ----- ----- ----- RESID 17 (S): ----- -0.154 ----- ----- ----- ----- RESID 19 (L): ----- -0.078 ----- ----- ----- ----- RESID 20 (K): ----- -0.439 ----- ----- ----- ----- 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: 21 Average Difference: -0.079 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.751 0.389 RESID 3 (F): HA 4.690 4.690 4.424 0.266 RESID 4 (S): HA 4.400 4.400 4.679 -0.279 RESID 5 (K): HA 4.290 4.290 3.963 0.327 RESID 6 (L): HA 4.310 4.310 4.326 -0.016 RESID 7 (A): HA 4.130 4.130 4.247 -0.117 RESID 9 (K): HA 4.285 4.285 4.190 0.095 RESID 10 (K): HA 4.220 4.220 4.100 0.120 RESID 11 (I): HA 4.175 4.175 3.885 0.290 RESID 12 (K): HA 4.100 4.100 4.236 -0.136 RESID 13 (N): HA 4.570 4.570 4.431 0.139 RESID 14 (L): HA 4.315 4.315 4.108 0.207 RESID 15 (L): HA 4.420 4.420 4.023 0.397 RESID 16 (I): HA 4.170 4.170 3.743 0.427 RESID 17 (S): HA 4.200 4.200 4.370 -0.170 RESID 19 (L): HA 4.310 4.310 4.494 -0.184 RESID 20 (K): HA 4.000 4.000 4.367 -0.367 N HA C CA CB H RESID 3 (F): ----- 0.266 ----- ----- ----- ----- RESID 4 (S): ----- -0.279 ----- ----- ----- ----- RESID 5 (K): ----- 0.327 ----- ----- ----- ----- RESID 6 (L): ----- -0.016 ----- ----- ----- ----- RESID 7 (A): ----- -0.117 ----- ----- ----- ----- RESID 9 (K): ----- 0.095 ----- ----- ----- ----- RESID 10 (K): ----- 0.120 ----- ----- ----- ----- RESID 11 (I): ----- 0.290 ----- ----- ----- ----- RESID 12 (K): ----- -0.136 ----- ----- ----- ----- RESID 13 (N): ----- 0.139 ----- ----- ----- ----- RESID 14 (L): ----- 0.207 ----- ----- ----- ----- RESID 15 (L): ----- 0.397 ----- ----- ----- ----- RESID 16 (I): ----- 0.427 ----- ----- ----- ----- RESID 17 (S): ----- -0.170 ----- ----- ----- ----- RESID 19 (L): ----- -0.184 ----- ----- ----- ----- RESID 20 (K): ----- -0.367 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 21 Average Difference: -0.084 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.793 0.347 RESID 3 (F): HA 4.690 4.690 4.373 0.317 RESID 4 (S): HA 4.400 4.400 4.634 -0.234 RESID 5 (K): HA 4.290 4.290 3.985 0.305 RESID 6 (L): HA 4.310 4.310 4.325 -0.015 RESID 7 (A): HA 4.130 4.130 4.238 -0.108 RESID 9 (K): HA 4.285 4.285 4.199 0.086 RESID 10 (K): HA 4.220 4.220 4.105 0.115 RESID 11 (I): HA 4.175 4.175 3.877 0.298 RESID 12 (K): HA 4.100 4.100 4.239 -0.139 RESID 13 (N): HA 4.570 4.570 4.441 0.129 RESID 14 (L): HA 4.315 4.315 4.129 0.186 RESID 15 (L): HA 4.420 4.420 4.049 0.371 RESID 16 (I): HA 4.170 4.170 3.787 0.383 RESID 17 (S): HA 4.200 4.200 4.324 -0.124 RESID 19 (L): HA 4.310 4.310 4.264 0.046 RESID 20 (K): HA 4.000 4.000 4.171 -0.171 N HA C CA CB H RESID 3 (F): ----- 0.317 ----- ----- ----- ----- RESID 4 (S): ----- -0.234 ----- ----- ----- ----- RESID 5 (K): ----- 0.305 ----- ----- ----- ----- RESID 6 (L): ----- -0.015 ----- ----- ----- ----- RESID 7 (A): ----- -0.108 ----- ----- ----- ----- RESID 9 (K): ----- 0.086 ----- ----- ----- ----- RESID 10 (K): ----- 0.115 ----- ----- ----- ----- RESID 11 (I): ----- 0.298 ----- ----- ----- ----- RESID 12 (K): ----- -0.139 ----- ----- ----- ----- RESID 13 (N): ----- 0.129 ----- ----- ----- ----- RESID 14 (L): ----- 0.186 ----- ----- ----- ----- RESID 15 (L): ----- 0.371 ----- ----- ----- ----- RESID 16 (I): ----- 0.383 ----- ----- ----- ----- RESID 17 (S): ----- -0.124 ----- ----- ----- ----- RESID 19 (L): ----- 0.046 ----- ----- ----- ----- RESID 20 (K): ----- -0.171 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 21 Average Difference: -0.100 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.731 0.409 RESID 3 (F): HA 4.690 4.690 4.463 0.227 RESID 4 (S): HA 4.400 4.400 4.667 -0.267 RESID 5 (K): HA 4.290 4.290 3.966 0.324 RESID 6 (L): HA 4.310 4.310 4.432 -0.122 RESID 7 (A): HA 4.130 4.130 4.251 -0.121 RESID 9 (K): HA 4.285 4.285 4.218 0.067 RESID 10 (K): HA 4.220 4.220 4.096 0.124 RESID 11 (I): HA 4.175 4.175 3.864 0.311 RESID 12 (K): HA 4.100 4.100 4.294 -0.194 RESID 13 (N): HA 4.570 4.570 4.499 0.071 RESID 14 (L): HA 4.315 4.315 4.107 0.208 RESID 15 (L): HA 4.420 4.420 4.007 0.413 RESID 16 (I): HA 4.170 4.170 3.788 0.382 RESID 17 (S): HA 4.200 4.200 4.393 -0.193 RESID 19 (L): HA 4.310 4.310 4.288 0.022 RESID 20 (K): HA 4.000 4.000 4.232 -0.232 N HA C CA CB H RESID 3 (F): ----- 0.227 ----- ----- ----- ----- RESID 4 (S): ----- -0.267 ----- ----- ----- ----- RESID 5 (K): ----- 0.324 ----- ----- ----- ----- RESID 6 (L): ----- -0.122 ----- ----- ----- ----- RESID 7 (A): ----- -0.121 ----- ----- ----- ----- RESID 9 (K): ----- 0.067 ----- ----- ----- ----- RESID 10 (K): ----- 0.124 ----- ----- ----- ----- RESID 11 (I): ----- 0.311 ----- ----- ----- ----- RESID 12 (K): ----- -0.194 ----- ----- ----- ----- RESID 13 (N): ----- 0.071 ----- ----- ----- ----- RESID 14 (L): ----- 0.208 ----- ----- ----- ----- RESID 15 (L): ----- 0.413 ----- ----- ----- ----- RESID 16 (I): ----- 0.382 ----- ----- ----- ----- RESID 17 (S): ----- -0.193 ----- ----- ----- ----- RESID 19 (L): ----- 0.022 ----- ----- ----- ----- RESID 20 (K): ----- -0.232 ----- ----- ----- ----- 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: 21 Average Difference: -0.081 +/- 0.216 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.739 0.401 RESID 3 (F): HA 4.690 4.690 4.440 0.250 RESID 4 (S): HA 4.400 4.400 4.677 -0.277 RESID 5 (K): HA 4.290 4.290 3.959 0.331 RESID 6 (L): HA 4.310 4.310 4.324 -0.014 RESID 7 (A): HA 4.130 4.130 4.249 -0.119 RESID 9 (K): HA 4.285 4.285 4.217 0.068 RESID 10 (K): HA 4.220 4.220 4.092 0.128 RESID 11 (I): HA 4.175 4.175 3.853 0.322 RESID 12 (K): HA 4.100 4.100 4.305 -0.205 RESID 13 (N): HA 4.570 4.570 4.527 0.043 RESID 14 (L): HA 4.315 4.315 4.159 0.156 RESID 15 (L): HA 4.420 4.420 4.039 0.381 RESID 16 (I): HA 4.170 4.170 3.861 0.309 RESID 17 (S): HA 4.200 4.200 4.393 -0.193 RESID 19 (L): HA 4.310 4.310 4.323 -0.013 RESID 20 (K): HA 4.000 4.000 4.179 -0.179 N HA C CA CB H RESID 3 (F): ----- 0.250 ----- ----- ----- ----- RESID 4 (S): ----- -0.277 ----- ----- ----- ----- RESID 5 (K): ----- 0.331 ----- ----- ----- ----- RESID 6 (L): ----- -0.014 ----- ----- ----- ----- RESID 7 (A): ----- -0.119 ----- ----- ----- ----- RESID 9 (K): ----- 0.068 ----- ----- ----- ----- RESID 10 (K): ----- 0.128 ----- ----- ----- ----- RESID 11 (I): ----- 0.322 ----- ----- ----- ----- RESID 12 (K): ----- -0.205 ----- ----- ----- ----- RESID 13 (N): ----- 0.043 ----- ----- ----- ----- RESID 14 (L): ----- 0.156 ----- ----- ----- ----- RESID 15 (L): ----- 0.381 ----- ----- ----- ----- RESID 16 (I): ----- 0.309 ----- ----- ----- ----- RESID 17 (S): ----- -0.193 ----- ----- ----- ----- RESID 19 (L): ----- -0.013 ----- ----- ----- ----- RESID 20 (K): ----- -0.179 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 21 Average Difference: -0.079 +/- 0.205 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.790 0.350 RESID 3 (F): HA 4.690 4.690 4.385 0.305 RESID 4 (S): HA 4.400 4.400 4.639 -0.239 RESID 5 (K): HA 4.290 4.290 3.987 0.303 RESID 6 (L): HA 4.310 4.310 4.329 -0.019 RESID 7 (A): HA 4.130 4.130 4.236 -0.106 RESID 9 (K): HA 4.285 4.285 4.212 0.073 RESID 10 (K): HA 4.220 4.220 4.095 0.125 RESID 11 (I): HA 4.175 4.175 3.848 0.327 RESID 12 (K): HA 4.100 4.100 4.293 -0.193 RESID 13 (N): HA 4.570 4.570 4.460 0.110 RESID 14 (L): HA 4.315 4.315 4.054 0.261 RESID 15 (L): HA 4.420 4.420 3.920 0.500 RESID 16 (I): HA 4.170 4.170 3.825 0.345 RESID 17 (S): HA 4.200 4.200 4.359 -0.159 RESID 19 (L): HA 4.310 4.310 4.264 0.046 RESID 20 (K): HA 4.000 4.000 4.266 -0.266 N HA C CA CB H RESID 3 (F): ----- 0.305 ----- ----- ----- ----- RESID 4 (S): ----- -0.239 ----- ----- ----- ----- RESID 5 (K): ----- 0.303 ----- ----- ----- ----- RESID 6 (L): ----- -0.019 ----- ----- ----- ----- RESID 7 (A): ----- -0.106 ----- ----- ----- ----- RESID 9 (K): ----- 0.073 ----- ----- ----- ----- RESID 10 (K): ----- 0.125 ----- ----- ----- ----- RESID 11 (I): ----- 0.327 ----- ----- ----- ----- RESID 12 (K): ----- -0.193 ----- ----- ----- ----- RESID 13 (N): ----- 0.110 ----- ----- ----- ----- RESID 14 (L): ----- 0.261 ----- ----- ----- ----- RESID 15 (L): ----- 0.500 ----- ----- ----- ----- RESID 16 (I): ----- 0.345 ----- ----- ----- ----- RESID 17 (S): ----- -0.159 ----- ----- ----- ----- RESID 19 (L): ----- 0.046 ----- ----- ----- ----- RESID 20 (K): ----- -0.266 ----- ----- ----- ----- 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: 21 Average Difference: -0.099 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.708 0.432 RESID 3 (F): HA 4.690 4.690 4.485 0.205 RESID 4 (S): HA 4.400 4.400 4.665 -0.265 RESID 5 (K): HA 4.290 4.290 4.052 0.238 RESID 6 (L): HA 4.310 4.310 4.469 -0.159 RESID 7 (A): HA 4.130 4.130 4.339 -0.209 RESID 9 (K): HA 4.285 4.285 4.186 0.099 RESID 10 (K): HA 4.220 4.220 4.095 0.125 RESID 11 (I): HA 4.175 4.175 3.878 0.297 RESID 12 (K): HA 4.100 4.100 4.222 -0.122 RESID 13 (N): HA 4.570 4.570 4.423 0.146 RESID 14 (L): HA 4.315 4.315 4.104 0.211 RESID 15 (L): HA 4.420 4.420 4.026 0.394 RESID 16 (I): HA 4.170 4.170 3.741 0.429 RESID 17 (S): HA 4.200 4.200 4.363 -0.163 RESID 19 (L): HA 4.310 4.310 4.266 0.044 RESID 20 (K): HA 4.000 4.000 4.245 -0.245 N HA C CA CB H RESID 3 (F): ----- 0.205 ----- ----- ----- ----- RESID 4 (S): ----- -0.265 ----- ----- ----- ----- RESID 5 (K): ----- 0.238 ----- ----- ----- ----- RESID 6 (L): ----- -0.159 ----- ----- ----- ----- RESID 7 (A): ----- -0.209 ----- ----- ----- ----- RESID 9 (K): ----- 0.099 ----- ----- ----- ----- RESID 10 (K): ----- 0.125 ----- ----- ----- ----- RESID 11 (I): ----- 0.297 ----- ----- ----- ----- RESID 12 (K): ----- -0.122 ----- ----- ----- ----- RESID 13 (N): ----- 0.146 ----- ----- ----- ----- RESID 14 (L): ----- 0.211 ----- ----- ----- ----- RESID 15 (L): ----- 0.394 ----- ----- ----- ----- RESID 16 (I): ----- 0.429 ----- ----- ----- ----- RESID 17 (S): ----- -0.163 ----- ----- ----- ----- RESID 19 (L): ----- 0.044 ----- ----- ----- ----- RESID 20 (K): ----- -0.245 ----- ----- ----- ----- 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: 21 Average Difference: -0.080 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 4.121 0.019 RESID 3 (F): HA 4.690 4.690 4.714 -0.024 RESID 4 (S): HA 4.400 4.400 4.833 -0.433 RESID 5 (K): HA 4.290 4.290 3.979 0.311 RESID 6 (L): HA 4.310 4.310 4.285 0.025 RESID 7 (A): HA 4.130 4.130 4.221 -0.091 RESID 9 (K): HA 4.285 4.285 4.188 0.097 RESID 10 (K): HA 4.220 4.220 4.097 0.123 RESID 11 (I): HA 4.175 4.175 3.883 0.292 RESID 12 (K): HA 4.100 4.100 4.238 -0.138 RESID 13 (N): HA 4.570 4.570 4.431 0.139 RESID 14 (L): HA 4.315 4.315 4.107 0.208 RESID 15 (L): HA 4.420 4.420 3.976 0.444 RESID 16 (I): HA 4.170 4.170 3.599 0.571 RESID 17 (S): HA 4.200 4.200 4.253 -0.053 RESID 19 (L): HA 4.310 4.310 4.380 -0.070 RESID 20 (K): HA 4.000 4.000 4.423 -0.423 N HA C CA CB H RESID 3 (F): ----- -0.024 ----- ----- ----- ----- RESID 4 (S): ----- -0.433 ----- ----- ----- ----- RESID 5 (K): ----- 0.311 ----- ----- ----- ----- RESID 6 (L): ----- 0.025 ----- ----- ----- ----- RESID 7 (A): ----- -0.091 ----- ----- ----- ----- RESID 9 (K): ----- 0.097 ----- ----- ----- ----- RESID 10 (K): ----- 0.123 ----- ----- ----- ----- RESID 11 (I): ----- 0.292 ----- ----- ----- ----- RESID 12 (K): ----- -0.138 ----- ----- ----- ----- RESID 13 (N): ----- 0.139 ----- ----- ----- ----- RESID 14 (L): ----- 0.208 ----- ----- ----- ----- RESID 15 (L): ----- 0.444 ----- ----- ----- ----- RESID 16 (I): ----- 0.571 ----- ----- ----- ----- RESID 17 (S): ----- -0.053 ----- ----- ----- ----- RESID 19 (L): ----- -0.070 ----- ----- ----- ----- RESID 20 (K): ----- -0.423 ----- ----- ----- ----- 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: 21 Average Difference: -0.063 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.753 0.387 RESID 3 (F): HA 4.690 4.690 4.430 0.260 RESID 4 (S): HA 4.400 4.400 4.678 -0.278 RESID 5 (K): HA 4.290 4.290 3.942 0.348 RESID 6 (L): HA 4.310 4.310 4.338 -0.028 RESID 7 (A): HA 4.130 4.130 4.210 -0.080 RESID 9 (K): HA 4.285 4.285 4.196 0.089 RESID 10 (K): HA 4.220 4.220 4.101 0.119 RESID 11 (I): HA 4.175 4.175 3.886 0.289 RESID 12 (K): HA 4.100 4.100 4.234 -0.134 RESID 13 (N): HA 4.570 4.570 4.443 0.127 RESID 14 (L): HA 4.315 4.315 4.116 0.199 RESID 15 (L): HA 4.420 4.420 4.038 0.382 RESID 16 (I): HA 4.170 4.170 3.791 0.379 RESID 17 (S): HA 4.200 4.200 4.344 -0.144 RESID 19 (L): HA 4.310 4.310 4.376 -0.066 RESID 20 (K): HA 4.000 4.000 4.404 -0.404 N HA C CA CB H RESID 3 (F): ----- 0.260 ----- ----- ----- ----- RESID 4 (S): ----- -0.278 ----- ----- ----- ----- RESID 5 (K): ----- 0.348 ----- ----- ----- ----- RESID 6 (L): ----- -0.028 ----- ----- ----- ----- RESID 7 (A): ----- -0.080 ----- ----- ----- ----- RESID 9 (K): ----- 0.089 ----- ----- ----- ----- RESID 10 (K): ----- 0.119 ----- ----- ----- ----- RESID 11 (I): ----- 0.289 ----- ----- ----- ----- RESID 12 (K): ----- -0.134 ----- ----- ----- ----- RESID 13 (N): ----- 0.127 ----- ----- ----- ----- RESID 14 (L): ----- 0.199 ----- ----- ----- ----- RESID 15 (L): ----- 0.382 ----- ----- ----- ----- RESID 16 (I): ----- 0.379 ----- ----- ----- ----- RESID 17 (S): ----- -0.144 ----- ----- ----- ----- RESID 19 (L): ----- -0.066 ----- ----- ----- ----- RESID 20 (K): ----- -0.404 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 21 Average Difference: -0.082 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.788 0.352 RESID 3 (F): HA 4.690 4.690 4.385 0.305 RESID 4 (S): HA 4.400 4.400 4.610 -0.210 RESID 5 (K): HA 4.290 4.290 3.993 0.297 RESID 6 (L): HA 4.310 4.310 4.464 -0.154 RESID 7 (A): HA 4.130 4.130 4.250 -0.120 RESID 9 (K): HA 4.285 4.285 4.214 0.071 RESID 10 (K): HA 4.220 4.220 4.101 0.119 RESID 11 (I): HA 4.175 4.175 3.864 0.311 RESID 12 (K): HA 4.100 4.100 4.300 -0.200 RESID 13 (N): HA 4.570 4.570 4.507 0.063 RESID 14 (L): HA 4.315 4.315 4.074 0.241 RESID 15 (L): HA 4.420 4.420 4.002 0.418 RESID 16 (I): HA 4.170 4.170 3.765 0.405 RESID 17 (S): HA 4.200 4.200 4.351 -0.151 RESID 19 (L): HA 4.310 4.310 4.407 -0.097 RESID 20 (K): HA 4.000 4.000 4.412 -0.412 N HA C CA CB H RESID 3 (F): ----- 0.305 ----- ----- ----- ----- RESID 4 (S): ----- -0.210 ----- ----- ----- ----- RESID 5 (K): ----- 0.297 ----- ----- ----- ----- RESID 6 (L): ----- -0.154 ----- ----- ----- ----- RESID 7 (A): ----- -0.120 ----- ----- ----- ----- RESID 9 (K): ----- 0.071 ----- ----- ----- ----- RESID 10 (K): ----- 0.119 ----- ----- ----- ----- RESID 11 (I): ----- 0.311 ----- ----- ----- ----- RESID 12 (K): ----- -0.200 ----- ----- ----- ----- RESID 13 (N): ----- 0.063 ----- ----- ----- ----- RESID 14 (L): ----- 0.241 ----- ----- ----- ----- RESID 15 (L): ----- 0.418 ----- ----- ----- ----- RESID 16 (I): ----- 0.405 ----- ----- ----- ----- RESID 17 (S): ----- -0.151 ----- ----- ----- ----- RESID 19 (L): ----- -0.097 ----- ----- ----- ----- RESID 20 (K): ----- -0.412 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 21 Average Difference: -0.071 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.750 0.390 RESID 3 (F): HA 4.690 4.690 4.428 0.262 RESID 4 (S): HA 4.400 4.400 4.671 -0.271 RESID 5 (K): HA 4.290 4.290 3.967 0.323 RESID 6 (L): HA 4.310 4.310 4.330 -0.020 RESID 7 (A): HA 4.130 4.130 4.250 -0.120 RESID 9 (K): HA 4.285 4.285 4.190 0.095 RESID 10 (K): HA 4.220 4.220 4.100 0.120 RESID 11 (I): HA 4.175 4.175 3.886 0.289 RESID 12 (K): HA 4.100 4.100 4.239 -0.139 RESID 13 (N): HA 4.570 4.570 4.427 0.143 RESID 14 (L): HA 4.315 4.315 4.098 0.217 RESID 15 (L): HA 4.420 4.420 3.980 0.440 RESID 16 (I): HA 4.170 4.170 3.739 0.431 RESID 17 (S): HA 4.200 4.200 4.394 -0.194 RESID 19 (L): HA 4.310 4.310 4.611 -0.301 RESID 20 (K): HA 4.000 4.000 4.145 -0.145 N HA C CA CB H RESID 3 (F): ----- 0.262 ----- ----- ----- ----- RESID 4 (S): ----- -0.271 ----- ----- ----- ----- RESID 5 (K): ----- 0.323 ----- ----- ----- ----- RESID 6 (L): ----- -0.020 ----- ----- ----- ----- RESID 7 (A): ----- -0.120 ----- ----- ----- ----- RESID 9 (K): ----- 0.095 ----- ----- ----- ----- RESID 10 (K): ----- 0.120 ----- ----- ----- ----- RESID 11 (I): ----- 0.289 ----- ----- ----- ----- RESID 12 (K): ----- -0.139 ----- ----- ----- ----- RESID 13 (N): ----- 0.143 ----- ----- ----- ----- RESID 14 (L): ----- 0.217 ----- ----- ----- ----- RESID 15 (L): ----- 0.440 ----- ----- ----- ----- RESID 16 (I): ----- 0.431 ----- ----- ----- ----- RESID 17 (S): ----- -0.194 ----- ----- ----- ----- RESID 19 (L): ----- -0.301 ----- ----- ----- ----- RESID 20 (K): ----- -0.145 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 21 Average Difference: -0.085 +/- 0.227 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 4.400 -0.260 RESID 3 (F): HA 4.690 4.690 4.689 0.001 RESID 4 (S): HA 4.400 4.400 4.812 -0.412 RESID 5 (K): HA 4.290 4.290 3.987 0.303 RESID 6 (L): HA 4.310 4.310 4.284 0.026 RESID 7 (A): HA 4.130 4.130 4.220 -0.090 RESID 9 (K): HA 4.285 4.285 4.188 0.097 RESID 10 (K): HA 4.220 4.220 4.096 0.124 RESID 11 (I): HA 4.175 4.175 3.882 0.293 RESID 12 (K): HA 4.100 4.100 4.234 -0.134 RESID 13 (N): HA 4.570 4.570 4.432 0.138 RESID 14 (L): HA 4.315 4.315 4.124 0.191 RESID 15 (L): HA 4.420 4.420 4.050 0.370 RESID 16 (I): HA 4.170 4.170 3.789 0.381 RESID 17 (S): HA 4.200 4.200 4.390 -0.190 RESID 19 (L): HA 4.310 4.310 4.312 -0.002 RESID 20 (K): HA 4.000 4.000 4.410 -0.410 N HA C CA CB H RESID 3 (F): ----- 0.001 ----- ----- ----- ----- RESID 4 (S): ----- -0.412 ----- ----- ----- ----- RESID 5 (K): ----- 0.303 ----- ----- ----- ----- RESID 6 (L): ----- 0.026 ----- ----- ----- ----- RESID 7 (A): ----- -0.090 ----- ----- ----- ----- RESID 9 (K): ----- 0.097 ----- ----- ----- ----- RESID 10 (K): ----- 0.124 ----- ----- ----- ----- RESID 11 (I): ----- 0.293 ----- ----- ----- ----- RESID 12 (K): ----- -0.134 ----- ----- ----- ----- RESID 13 (N): ----- 0.138 ----- ----- ----- ----- RESID 14 (L): ----- 0.191 ----- ----- ----- ----- RESID 15 (L): ----- 0.370 ----- ----- ----- ----- RESID 16 (I): ----- 0.381 ----- ----- ----- ----- RESID 17 (S): ----- -0.190 ----- ----- ----- ----- RESID 19 (L): ----- -0.002 ----- ----- ----- ----- RESID 20 (K): ----- -0.410 ----- ----- ----- ----- 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: 21 Average Difference: -0.035 +/- 0.227 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.749 0.391 RESID 3 (F): HA 4.690 4.690 4.445 0.245 RESID 4 (S): HA 4.400 4.400 4.663 -0.263 RESID 5 (K): HA 4.290 4.290 3.971 0.319 RESID 6 (L): HA 4.310 4.310 4.329 -0.019 RESID 7 (A): HA 4.130 4.130 4.246 -0.116 RESID 9 (K): HA 4.285 4.285 4.183 0.102 RESID 10 (K): HA 4.220 4.220 4.101 0.119 RESID 11 (I): HA 4.175 4.175 3.884 0.291 RESID 12 (K): HA 4.100 4.100 4.238 -0.138 RESID 13 (N): HA 4.570 4.570 4.425 0.145 RESID 14 (L): HA 4.315 4.315 4.104 0.211 RESID 15 (L): HA 4.420 4.420 3.977 0.443 RESID 16 (I): HA 4.170 4.170 3.599 0.571 RESID 17 (S): HA 4.200 4.200 4.306 -0.106 RESID 19 (L): HA 4.310 4.310 4.318 -0.008 RESID 20 (K): HA 4.000 4.000 4.063 -0.063 N HA C CA CB H RESID 3 (F): ----- 0.245 ----- ----- ----- ----- RESID 4 (S): ----- -0.263 ----- ----- ----- ----- RESID 5 (K): ----- 0.319 ----- ----- ----- ----- RESID 6 (L): ----- -0.019 ----- ----- ----- ----- RESID 7 (A): ----- -0.116 ----- ----- ----- ----- RESID 9 (K): ----- 0.102 ----- ----- ----- ----- RESID 10 (K): ----- 0.119 ----- ----- ----- ----- RESID 11 (I): ----- 0.291 ----- ----- ----- ----- RESID 12 (K): ----- -0.138 ----- ----- ----- ----- RESID 13 (N): ----- 0.145 ----- ----- ----- ----- RESID 14 (L): ----- 0.211 ----- ----- ----- ----- RESID 15 (L): ----- 0.443 ----- ----- ----- ----- RESID 16 (I): ----- 0.571 ----- ----- ----- ----- RESID 17 (S): ----- -0.106 ----- ----- ----- ----- RESID 19 (L): ----- -0.008 ----- ----- ----- ----- RESID 20 (K): ----- -0.063 ----- ----- ----- ----- 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: 21 Average Difference: -0.117 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.140 4.140 3.753 0.387 RESID 3 (F): HA 4.690 4.690 4.425 0.265 RESID 4 (S): HA 4.400 4.400 4.681 -0.281 RESID 5 (K): HA 4.290 4.290 3.937 0.353 RESID 6 (L): HA 4.310 4.310 4.345 -0.035 RESID 7 (A): HA 4.130 4.130 4.214 -0.084 RESID 9 (K): HA 4.285 4.285 4.212 0.073 RESID 10 (K): HA 4.220 4.220 4.087 0.133 RESID 11 (I): HA 4.175 4.175 3.851 0.324 RESID 12 (K): HA 4.100 4.100 4.284 -0.184 RESID 13 (N): HA 4.570 4.570 4.517 0.053 RESID 14 (L): HA 4.315 4.315 4.137 0.178 RESID 15 (L): HA 4.420 4.420 4.006 0.414 RESID 16 (I): HA 4.170 4.170 3.753 0.417 RESID 17 (S): HA 4.200 4.200 4.352 -0.152 RESID 19 (L): HA 4.310 4.310 4.282 0.028 RESID 20 (K): HA 4.000 4.000 4.245 -0.245 N HA C CA CB H RESID 3 (F): ----- 0.265 ----- ----- ----- ----- RESID 4 (S): ----- -0.281 ----- ----- ----- ----- RESID 5 (K): ----- 0.353 ----- ----- ----- ----- RESID 6 (L): ----- -0.035 ----- ----- ----- ----- RESID 7 (A): ----- -0.084 ----- ----- ----- ----- RESID 9 (K): ----- 0.073 ----- ----- ----- ----- RESID 10 (K): ----- 0.133 ----- ----- ----- ----- RESID 11 (I): ----- 0.324 ----- ----- ----- ----- RESID 12 (K): ----- -0.184 ----- ----- ----- ----- RESID 13 (N): ----- 0.053 ----- ----- ----- ----- RESID 14 (L): ----- 0.178 ----- ----- ----- ----- RESID 15 (L): ----- 0.414 ----- ----- ----- ----- RESID 16 (I): ----- 0.417 ----- ----- ----- ----- RESID 17 (S): ----- -0.152 ----- ----- ----- ----- RESID 19 (L): ----- 0.028 ----- ----- ----- ----- RESID 20 (K): ----- -0.245 ----- ----- ----- ----- 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: 21 Average Difference: -0.088 +/- 0.216 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm