For BMRB entry 25471: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.263 0.137 RESID 2 (S): H 8.760 8.760 8.500 0.260 RESID 3 (K): HA 4.380 4.380 4.328 0.052 RESID 3 (K): H 8.140 8.140 8.173 -0.033 RESID 4 (D): HA 4.700 4.700 4.542 0.158 RESID 4 (D): H 8.210 8.210 8.329 -0.119 RESID 5 (L): HA 4.110 4.110 4.138 -0.028 RESID 5 (L): H 8.390 8.390 7.687 0.703 RESID 6 (R): HA 3.960 3.960 4.284 -0.324 RESID 6 (R): H 8.050 8.050 7.707 0.343 RESID 7 (H): HA 4.490 4.490 4.489 0.001 RESID 7 (H): H 7.790 7.790 8.327 -0.537 RESID 8 (A): HA 4.160 4.160 4.085 0.075 RESID 8 (A): H 8.160 8.160 7.684 0.476 RESID 9 (F): HA 4.310 4.310 4.290 0.020 RESID 9 (F): H 8.300 8.300 7.732 0.568 RESID 10 (R): HA 3.970 3.970 3.992 -0.022 RESID 10 (R): H 8.030 8.030 7.638 0.392 RESID 11 (S): HA 4.300 4.300 4.197 0.103 RESID 11 (S): H 7.820 7.820 7.677 0.143 RESID 12 (M): HA 4.210 4.210 4.334 -0.124 RESID 12 (M): H 7.530 7.530 7.330 0.200 RESID 13 (F): HA 4.730 4.730 4.711 0.019 RESID 13 (F): H 7.580 7.580 7.870 -0.290 N HA C CA CB H RESID 3 (K): ----- 0.052 ----- ----- ----- -0.033 RESID 4 (D): ----- 0.158 ----- ----- ----- -0.119 RESID 5 (L): ----- -0.028 ----- ----- ----- 0.703 RESID 6 (R): ----- -0.324 ----- ----- ----- 0.343 RESID 7 (H): ----- 0.001 ----- ----- ----- -0.537 RESID 8 (A): ----- 0.075 ----- ----- ----- 0.476 RESID 9 (F): ----- 0.020 ----- ----- ----- 0.568 RESID 10 (R): ----- -0.022 ----- ----- ----- 0.392 RESID 11 (S): ----- 0.103 ----- ----- ----- 0.143 RESID 12 (M): ----- -0.124 ----- ----- ----- 0.200 RESID 13 (F): ----- 0.019 ----- ----- ----- -0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.124 ppm Count: 12 Average Difference: -0.006 +/- 0.130 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: 0.390 ppm Count: 12 Average Difference: -0.175 +/- 0.364 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.380 0.020 RESID 2 (S): H 8.760 8.760 8.417 0.343 RESID 3 (K): HA 4.380 4.380 4.360 0.020 RESID 3 (K): H 8.140 8.140 8.137 0.003 RESID 4 (D): HA 4.700 4.700 4.554 0.146 RESID 4 (D): H 8.210 8.210 8.588 -0.378 RESID 5 (L): HA 4.110 4.110 4.099 0.011 RESID 5 (L): H 8.390 8.390 7.732 0.658 RESID 6 (R): HA 3.960 3.960 4.246 -0.286 RESID 6 (R): H 8.050 8.050 7.641 0.409 RESID 7 (H): HA 4.490 4.490 4.495 -0.005 RESID 7 (H): H 7.790 7.790 8.287 -0.497 RESID 8 (A): HA 4.160 4.160 4.170 -0.010 RESID 8 (A): H 8.160 8.160 7.554 0.606 RESID 9 (F): HA 4.310 4.310 4.308 0.002 RESID 9 (F): H 8.300 8.300 7.506 0.794 RESID 10 (R): HA 3.970 3.970 4.060 -0.090 RESID 10 (R): H 8.030 8.030 7.728 0.302 RESID 11 (S): HA 4.300 4.300 4.303 -0.003 RESID 11 (S): H 7.820 7.820 7.997 -0.177 RESID 12 (M): HA 4.210 4.210 4.373 -0.163 RESID 12 (M): H 7.530 7.530 7.367 0.163 RESID 13 (F): HA 4.730 4.730 4.611 0.119 RESID 13 (F): H 7.580 7.580 7.641 -0.061 N HA C CA CB H RESID 3 (K): ----- 0.020 ----- ----- ----- 0.003 RESID 4 (D): ----- 0.146 ----- ----- ----- -0.378 RESID 5 (L): ----- 0.011 ----- ----- ----- 0.658 RESID 6 (R): ----- -0.286 ----- ----- ----- 0.409 RESID 7 (H): ----- -0.005 ----- ----- ----- -0.497 RESID 8 (A): ----- -0.010 ----- ----- ----- 0.606 RESID 9 (F): ----- 0.002 ----- ----- ----- 0.794 RESID 10 (R): ----- -0.090 ----- ----- ----- 0.302 RESID 11 (S): ----- -0.003 ----- ----- ----- -0.177 RESID 12 (M): ----- -0.163 ----- ----- ----- 0.163 RESID 13 (F): ----- 0.119 ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.113 ppm Count: 12 Average Difference: 0.020 +/- 0.116 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: 0.434 ppm Count: 12 Average Difference: -0.180 +/- 0.412 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.263 0.137 RESID 2 (S): H 8.760 8.760 8.674 0.086 RESID 3 (K): HA 4.380 4.380 4.228 0.152 RESID 3 (K): H 8.140 8.140 8.012 0.128 RESID 4 (D): HA 4.700 4.700 4.098 0.602 RESID 4 (D): H 8.210 8.210 8.225 -0.015 RESID 5 (L): HA 4.110 4.110 4.096 0.014 RESID 5 (L): H 8.390 8.390 7.601 0.789 RESID 6 (R): HA 3.960 3.960 4.171 -0.211 RESID 6 (R): H 8.050 8.050 7.485 0.565 RESID 7 (H): HA 4.490 4.490 4.476 0.014 RESID 7 (H): H 7.790 7.790 8.075 -0.285 RESID 8 (A): HA 4.160 4.160 4.153 0.007 RESID 8 (A): H 8.160 8.160 7.664 0.496 RESID 9 (F): HA 4.310 4.310 4.216 0.094 RESID 9 (F): H 8.300 8.300 7.600 0.700 RESID 10 (R): HA 3.970 3.970 4.086 -0.116 RESID 10 (R): H 8.030 8.030 7.706 0.324 RESID 11 (S): HA 4.300 4.300 4.272 0.028 RESID 11 (S): H 7.820 7.820 7.914 -0.094 RESID 12 (M): HA 4.210 4.210 4.326 -0.116 RESID 12 (M): H 7.530 7.530 7.360 0.170 RESID 13 (F): HA 4.730 4.730 4.614 0.116 RESID 13 (F): H 7.580 7.580 7.552 0.028 N HA C CA CB H RESID 3 (K): ----- 0.152 ----- ----- ----- 0.128 RESID 4 (D): ----- 0.602 ----- ----- ----- -0.015 RESID 5 (L): ----- 0.014 ----- ----- ----- 0.789 RESID 6 (R): ----- -0.211 ----- ----- ----- 0.565 RESID 7 (H): ----- 0.014 ----- ----- ----- -0.285 RESID 8 (A): ----- 0.007 ----- ----- ----- 0.496 RESID 9 (F): ----- 0.094 ----- ----- ----- 0.700 RESID 10 (R): ----- -0.116 ----- ----- ----- 0.324 RESID 11 (S): ----- 0.028 ----- ----- ----- -0.094 RESID 12 (M): ----- -0.116 ----- ----- ----- 0.170 RESID 13 (F): ----- 0.116 ----- ----- ----- 0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 12 Average Difference: -0.060 +/- 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: 0.401 ppm Count: 12 Average Difference: -0.241 +/- 0.334 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.357 0.043 RESID 2 (S): H 8.760 8.760 8.529 0.231 RESID 3 (K): HA 4.380 4.380 4.278 0.102 RESID 3 (K): H 8.140 8.140 7.956 0.184 RESID 4 (D): HA 4.700 4.700 4.523 0.177 RESID 4 (D): H 8.210 8.210 8.563 -0.353 RESID 5 (L): HA 4.110 4.110 4.124 -0.014 RESID 5 (L): H 8.390 8.390 7.334 1.056 RESID 6 (R): HA 3.960 3.960 4.147 -0.187 RESID 6 (R): H 8.050 8.050 7.532 0.518 RESID 7 (H): HA 4.490 4.490 4.484 0.006 RESID 7 (H): H 7.790 7.790 8.188 -0.398 RESID 8 (A): HA 4.160 4.160 4.140 0.020 RESID 8 (A): H 8.160 8.160 7.480 0.680 RESID 9 (F): HA 4.310 4.310 4.146 0.164 RESID 9 (F): H 8.300 8.300 7.562 0.738 RESID 10 (R): HA 3.970 3.970 3.871 0.099 RESID 10 (R): H 8.030 8.030 7.542 0.488 RESID 11 (S): HA 4.300 4.300 4.209 0.091 RESID 11 (S): H 7.820 7.820 7.798 0.022 RESID 12 (M): HA 4.210 4.210 4.236 -0.026 RESID 12 (M): H 7.530 7.530 7.088 0.442 RESID 13 (F): HA 4.730 4.730 4.573 0.157 RESID 13 (F): H 7.580 7.580 7.304 0.276 N HA C CA CB H RESID 3 (K): ----- 0.102 ----- ----- ----- 0.184 RESID 4 (D): ----- 0.177 ----- ----- ----- -0.353 RESID 5 (L): ----- -0.014 ----- ----- ----- 1.056 RESID 6 (R): ----- -0.187 ----- ----- ----- 0.518 RESID 7 (H): ----- 0.006 ----- ----- ----- -0.398 RESID 8 (A): ----- 0.020 ----- ----- ----- 0.680 RESID 9 (F): ----- 0.164 ----- ----- ----- 0.738 RESID 10 (R): ----- 0.099 ----- ----- ----- 0.488 RESID 11 (S): ----- 0.091 ----- ----- ----- 0.022 RESID 12 (M): ----- -0.026 ----- ----- ----- 0.442 RESID 13 (F): ----- 0.157 ----- ----- ----- 0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 12 Average Difference: -0.053 +/- 0.103 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: 0.522 ppm Count: 12 Average Difference: -0.324 +/- 0.428 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.396 0.004 RESID 2 (S): H 8.760 8.760 8.398 0.362 RESID 3 (K): HA 4.380 4.380 4.346 0.034 RESID 3 (K): H 8.140 8.140 8.015 0.125 RESID 4 (D): HA 4.700 4.700 4.669 0.031 RESID 4 (D): H 8.210 8.210 8.520 -0.310 RESID 5 (L): HA 4.110 4.110 4.112 -0.002 RESID 5 (L): H 8.390 8.390 7.706 0.684 RESID 6 (R): HA 3.960 3.960 4.239 -0.279 RESID 6 (R): H 8.050 8.050 7.650 0.400 RESID 7 (H): HA 4.490 4.490 4.476 0.014 RESID 7 (H): H 7.790 7.790 8.293 -0.503 RESID 8 (A): HA 4.160 4.160 4.178 -0.018 RESID 8 (A): H 8.160 8.160 7.590 0.570 RESID 9 (F): HA 4.310 4.310 4.295 0.015 RESID 9 (F): H 8.300 8.300 7.553 0.747 RESID 10 (R): HA 3.970 3.970 3.980 -0.010 RESID 10 (R): H 8.030 8.030 7.597 0.433 RESID 11 (S): HA 4.300 4.300 4.277 0.023 RESID 11 (S): H 7.820 7.820 7.721 0.099 RESID 12 (M): HA 4.210 4.210 4.331 -0.121 RESID 12 (M): H 7.530 7.530 7.390 0.140 RESID 13 (F): HA 4.730 4.730 4.655 0.075 RESID 13 (F): H 7.580 7.580 7.599 -0.019 N HA C CA CB H RESID 3 (K): ----- 0.034 ----- ----- ----- 0.125 RESID 4 (D): ----- 0.031 ----- ----- ----- -0.310 RESID 5 (L): ----- -0.002 ----- ----- ----- 0.684 RESID 6 (R): ----- -0.279 ----- ----- ----- 0.400 RESID 7 (H): ----- 0.014 ----- ----- ----- -0.503 RESID 8 (A): ----- -0.018 ----- ----- ----- 0.570 RESID 9 (F): ----- 0.015 ----- ----- ----- 0.747 RESID 10 (R): ----- -0.010 ----- ----- ----- 0.433 RESID 11 (S): ----- 0.023 ----- ----- ----- 0.099 RESID 12 (M): ----- -0.121 ----- ----- ----- 0.140 RESID 13 (F): ----- 0.075 ----- ----- ----- -0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.092 ppm Count: 12 Average Difference: 0.019 +/- 0.094 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: 0.431 ppm Count: 12 Average Difference: -0.227 +/- 0.382 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.404 -0.004 RESID 2 (S): H 8.760 8.760 8.542 0.218 RESID 3 (K): HA 4.380 4.380 4.316 0.064 RESID 3 (K): H 8.140 8.140 7.997 0.143 RESID 4 (D): HA 4.700 4.700 4.572 0.128 RESID 4 (D): H 8.210 8.210 8.463 -0.253 RESID 5 (L): HA 4.110 4.110 4.100 0.010 RESID 5 (L): H 8.390 8.390 7.640 0.750 RESID 6 (R): HA 3.960 3.960 4.116 -0.156 RESID 6 (R): H 8.050 8.050 7.601 0.449 RESID 7 (H): HA 4.490 4.490 4.485 0.005 RESID 7 (H): H 7.790 7.790 8.278 -0.488 RESID 8 (A): HA 4.160 4.160 4.192 -0.032 RESID 8 (A): H 8.160 8.160 7.642 0.518 RESID 9 (F): HA 4.310 4.310 4.188 0.122 RESID 9 (F): H 8.300 8.300 7.666 0.634 RESID 10 (R): HA 3.970 3.970 3.782 0.188 RESID 10 (R): H 8.030 8.030 7.656 0.374 RESID 11 (S): HA 4.300 4.300 4.233 0.067 RESID 11 (S): H 7.820 7.820 8.000 -0.180 RESID 12 (M): HA 4.210 4.210 4.218 -0.008 RESID 12 (M): H 7.530 7.530 7.214 0.316 RESID 13 (F): HA 4.730 4.730 4.507 0.223 RESID 13 (F): H 7.580 7.580 7.487 0.093 N HA C CA CB H RESID 3 (K): ----- 0.064 ----- ----- ----- 0.143 RESID 4 (D): ----- 0.128 ----- ----- ----- -0.253 RESID 5 (L): ----- 0.010 ----- ----- ----- 0.750 RESID 6 (R): ----- -0.156 ----- ----- ----- 0.449 RESID 7 (H): ----- 0.005 ----- ----- ----- -0.488 RESID 8 (A): ----- -0.032 ----- ----- ----- 0.518 RESID 9 (F): ----- 0.122 ----- ----- ----- 0.634 RESID 10 (R): ----- 0.188 ----- ----- ----- 0.374 RESID 11 (S): ----- 0.067 ----- ----- ----- -0.180 RESID 12 (M): ----- -0.008 ----- ----- ----- 0.316 RESID 13 (F): ----- 0.223 ----- ----- ----- 0.093 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 12 Average Difference: -0.051 +/- 0.104 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: 0.417 ppm Count: 12 Average Difference: -0.215 +/- 0.373 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.325 0.075 RESID 2 (S): H 8.760 8.760 8.641 0.119 RESID 3 (K): HA 4.380 4.380 4.207 0.173 RESID 3 (K): H 8.140 8.140 8.084 0.056 RESID 4 (D): HA 4.700 4.700 4.503 0.197 RESID 4 (D): H 8.210 8.210 7.885 0.325 RESID 5 (L): HA 4.110 4.110 4.090 0.020 RESID 5 (L): H 8.390 8.390 7.308 1.082 RESID 6 (R): HA 3.960 3.960 4.258 -0.298 RESID 6 (R): H 8.050 8.050 7.606 0.444 RESID 7 (H): HA 4.490 4.490 4.496 -0.006 RESID 7 (H): H 7.790 7.790 8.239 -0.449 RESID 8 (A): HA 4.160 4.160 4.078 0.082 RESID 8 (A): H 8.160 8.160 7.512 0.648 RESID 9 (F): HA 4.310 4.310 4.255 0.055 RESID 9 (F): H 8.300 8.300 7.548 0.752 RESID 10 (R): HA 3.970 3.970 3.958 0.012 RESID 10 (R): H 8.030 8.030 7.509 0.521 RESID 11 (S): HA 4.300 4.300 4.214 0.086 RESID 11 (S): H 7.820 7.820 7.669 0.151 RESID 12 (M): HA 4.210 4.210 4.353 -0.143 RESID 12 (M): H 7.530 7.530 7.279 0.251 RESID 13 (F): HA 4.730 4.730 4.655 0.075 RESID 13 (F): H 7.580 7.580 7.554 0.026 N HA C CA CB H RESID 3 (K): ----- 0.173 ----- ----- ----- 0.056 RESID 4 (D): ----- 0.197 ----- ----- ----- 0.325 RESID 5 (L): ----- 0.020 ----- ----- ----- 1.082 RESID 6 (R): ----- -0.298 ----- ----- ----- 0.444 RESID 7 (H): ----- -0.006 ----- ----- ----- -0.449 RESID 8 (A): ----- 0.082 ----- ----- ----- 0.648 RESID 9 (F): ----- 0.055 ----- ----- ----- 0.752 RESID 10 (R): ----- 0.012 ----- ----- ----- 0.521 RESID 11 (S): ----- 0.086 ----- ----- ----- 0.151 RESID 12 (M): ----- -0.143 ----- ----- ----- 0.251 RESID 13 (F): ----- 0.075 ----- ----- ----- 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.131 ppm Count: 12 Average Difference: -0.027 +/- 0.134 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: 0.503 ppm Count: 12 Average Difference: -0.327 +/- 0.399 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.366 0.034 RESID 2 (S): H 8.760 8.760 8.692 0.068 RESID 3 (K): HA 4.380 4.380 4.334 0.046 RESID 3 (K): H 8.140 8.140 8.160 -0.020 RESID 4 (D): HA 4.700 4.700 4.438 0.262 RESID 4 (D): H 8.210 8.210 8.503 -0.293 RESID 5 (L): HA 4.110 4.110 4.142 -0.032 RESID 5 (L): H 8.390 8.390 7.642 0.748 RESID 6 (R): HA 3.960 3.960 4.399 -0.439 RESID 6 (R): H 8.050 8.050 7.687 0.363 RESID 7 (H): HA 4.490 4.490 4.506 -0.016 RESID 7 (H): H 7.790 7.790 8.475 -0.685 RESID 8 (A): HA 4.160 4.160 4.153 0.007 RESID 8 (A): H 8.160 8.160 7.646 0.514 RESID 9 (F): HA 4.310 4.310 4.191 0.119 RESID 9 (F): H 8.300 8.300 7.656 0.644 RESID 10 (R): HA 3.970 3.970 3.894 0.076 RESID 10 (R): H 8.030 8.030 7.687 0.343 RESID 11 (S): HA 4.300 4.300 4.279 0.021 RESID 11 (S): H 7.820 7.820 8.037 -0.217 RESID 12 (M): HA 4.210 4.210 4.380 -0.170 RESID 12 (M): H 7.530 7.530 7.364 0.166 RESID 13 (F): HA 4.730 4.730 4.689 0.041 RESID 13 (F): H 7.580 7.580 7.612 -0.032 N HA C CA CB H RESID 3 (K): ----- 0.046 ----- ----- ----- -0.020 RESID 4 (D): ----- 0.262 ----- ----- ----- -0.293 RESID 5 (L): ----- -0.032 ----- ----- ----- 0.748 RESID 6 (R): ----- -0.439 ----- ----- ----- 0.363 RESID 7 (H): ----- -0.016 ----- ----- ----- -0.685 RESID 8 (A): ----- 0.007 ----- ----- ----- 0.514 RESID 9 (F): ----- 0.119 ----- ----- ----- 0.644 RESID 10 (R): ----- 0.076 ----- ----- ----- 0.343 RESID 11 (S): ----- 0.021 ----- ----- ----- -0.217 RESID 12 (M): ----- -0.170 ----- ----- ----- 0.166 RESID 13 (F): ----- 0.041 ----- ----- ----- -0.032 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: 12 Average Difference: 0.004 +/- 0.170 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: 0.421 ppm Count: 12 Average Difference: -0.133 +/- 0.417 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.424 -0.024 RESID 2 (S): H 8.760 8.760 8.439 0.321 RESID 3 (K): HA 4.380 4.380 4.265 0.115 RESID 3 (K): H 8.140 8.140 8.201 -0.061 RESID 4 (D): HA 4.700 4.700 4.356 0.344 RESID 4 (D): H 8.210 8.210 8.281 -0.071 RESID 5 (L): HA 4.110 4.110 4.134 -0.024 RESID 5 (L): H 8.390 8.390 7.800 0.590 RESID 6 (R): HA 3.960 3.960 4.202 -0.242 RESID 6 (R): H 8.050 8.050 7.648 0.402 RESID 7 (H): HA 4.490 4.490 4.499 -0.009 RESID 7 (H): H 7.790 7.790 8.458 -0.668 RESID 8 (A): HA 4.160 4.160 4.170 -0.010 RESID 8 (A): H 8.160 8.160 7.649 0.511 RESID 9 (F): HA 4.310 4.310 4.200 0.110 RESID 9 (F): H 8.300 8.300 7.625 0.675 RESID 10 (R): HA 3.970 3.970 3.957 0.013 RESID 10 (R): H 8.030 8.030 7.578 0.452 RESID 11 (S): HA 4.300 4.300 4.287 0.013 RESID 11 (S): H 7.820 7.820 7.863 -0.043 RESID 12 (M): HA 4.210 4.210 4.296 -0.086 RESID 12 (M): H 7.530 7.530 7.320 0.210 RESID 13 (F): HA 4.730 4.730 4.652 0.078 RESID 13 (F): H 7.580 7.580 7.580 0.000 N HA C CA CB H RESID 3 (K): ----- 0.115 ----- ----- ----- -0.061 RESID 4 (D): ----- 0.344 ----- ----- ----- -0.071 RESID 5 (L): ----- -0.024 ----- ----- ----- 0.590 RESID 6 (R): ----- -0.242 ----- ----- ----- 0.402 RESID 7 (H): ----- -0.009 ----- ----- ----- -0.668 RESID 8 (A): ----- -0.010 ----- ----- ----- 0.511 RESID 9 (F): ----- 0.110 ----- ----- ----- 0.675 RESID 10 (R): ----- 0.013 ----- ----- ----- 0.452 RESID 11 (S): ----- 0.013 ----- ----- ----- -0.043 RESID 12 (M): ----- -0.086 ----- ----- ----- 0.210 RESID 13 (F): ----- 0.078 ----- ----- ----- 0.000 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 12 Average Difference: -0.023 +/- 0.139 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: 0.412 ppm Count: 12 Average Difference: -0.193 +/- 0.380 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.362 0.038 RESID 2 (S): H 8.760 8.760 8.523 0.237 RESID 3 (K): HA 4.380 4.380 4.261 0.119 RESID 3 (K): H 8.140 8.140 7.931 0.209 RESID 4 (D): HA 4.700 4.700 4.565 0.135 RESID 4 (D): H 8.210 8.210 8.587 -0.377 RESID 5 (L): HA 4.110 4.110 4.078 0.032 RESID 5 (L): H 8.390 8.390 7.345 1.045 RESID 6 (R): HA 3.960 3.960 4.273 -0.313 RESID 6 (R): H 8.050 8.050 7.646 0.404 RESID 7 (H): HA 4.490 4.490 4.495 -0.005 RESID 7 (H): H 7.790 7.790 8.259 -0.469 RESID 8 (A): HA 4.160 4.160 4.156 0.004 RESID 8 (A): H 8.160 8.160 7.652 0.508 RESID 9 (F): HA 4.310 4.310 4.256 0.054 RESID 9 (F): H 8.300 8.300 7.634 0.666 RESID 10 (R): HA 3.970 3.970 3.924 0.046 RESID 10 (R): H 8.030 8.030 7.554 0.476 RESID 11 (S): HA 4.300 4.300 4.263 0.037 RESID 11 (S): H 7.820 7.820 7.841 -0.021 RESID 12 (M): HA 4.210 4.210 4.305 -0.095 RESID 12 (M): H 7.530 7.530 7.429 0.101 RESID 13 (F): HA 4.730 4.730 4.645 0.085 RESID 13 (F): H 7.580 7.580 7.636 -0.056 N HA C CA CB H RESID 3 (K): ----- 0.119 ----- ----- ----- 0.209 RESID 4 (D): ----- 0.135 ----- ----- ----- -0.377 RESID 5 (L): ----- 0.032 ----- ----- ----- 1.045 RESID 6 (R): ----- -0.313 ----- ----- ----- 0.404 RESID 7 (H): ----- -0.005 ----- ----- ----- -0.469 RESID 8 (A): ----- 0.004 ----- ----- ----- 0.508 RESID 9 (F): ----- 0.054 ----- ----- ----- 0.666 RESID 10 (R): ----- 0.046 ----- ----- ----- 0.476 RESID 11 (S): ----- 0.037 ----- ----- ----- -0.021 RESID 12 (M): ----- -0.095 ----- ----- ----- 0.101 RESID 13 (F): ----- 0.085 ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.114 ppm Count: 12 Average Difference: -0.012 +/- 0.118 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: 0.471 ppm Count: 12 Average Difference: -0.227 +/- 0.431 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.251 0.149 RESID 2 (S): H 8.760 8.760 8.362 0.398 RESID 3 (K): HA 4.380 4.380 4.278 0.102 RESID 3 (K): H 8.140 8.140 8.004 0.136 RESID 4 (D): HA 4.700 4.700 4.567 0.133 RESID 4 (D): H 8.210 8.210 8.459 -0.249 RESID 5 (L): HA 4.110 4.110 4.130 -0.020 RESID 5 (L): H 8.390 8.390 7.371 1.019 RESID 6 (R): HA 3.960 3.960 4.176 -0.216 RESID 6 (R): H 8.050 8.050 7.604 0.446 RESID 7 (H): HA 4.490 4.490 4.483 0.007 RESID 7 (H): H 7.790 7.790 8.236 -0.446 RESID 8 (A): HA 4.160 4.160 4.178 -0.018 RESID 8 (A): H 8.160 8.160 7.668 0.492 RESID 9 (F): HA 4.310 4.310 4.187 0.123 RESID 9 (F): H 8.300 8.300 7.696 0.604 RESID 10 (R): HA 3.970 3.970 3.792 0.178 RESID 10 (R): H 8.030 8.030 7.546 0.484 RESID 11 (S): HA 4.300 4.300 4.286 0.014 RESID 11 (S): H 7.820 7.820 8.072 -0.252 RESID 12 (M): HA 4.210 4.210 4.213 -0.003 RESID 12 (M): H 7.530 7.530 7.256 0.274 RESID 13 (F): HA 4.730 4.730 4.586 0.144 RESID 13 (F): H 7.580 7.580 7.387 0.193 N HA C CA CB H RESID 3 (K): ----- 0.102 ----- ----- ----- 0.136 RESID 4 (D): ----- 0.133 ----- ----- ----- -0.249 RESID 5 (L): ----- -0.020 ----- ----- ----- 1.019 RESID 6 (R): ----- -0.216 ----- ----- ----- 0.446 RESID 7 (H): ----- 0.007 ----- ----- ----- -0.446 RESID 8 (A): ----- -0.018 ----- ----- ----- 0.492 RESID 9 (F): ----- 0.123 ----- ----- ----- 0.604 RESID 10 (R): ----- 0.178 ----- ----- ----- 0.484 RESID 11 (S): ----- 0.014 ----- ----- ----- -0.252 RESID 12 (M): ----- -0.003 ----- ----- ----- 0.274 RESID 13 (F): ----- 0.144 ----- ----- ----- 0.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.118 ppm Count: 12 Average Difference: -0.049 +/- 0.111 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: 0.474 ppm Count: 12 Average Difference: -0.258 +/- 0.415 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.313 0.087 RESID 2 (S): H 8.760 8.760 8.652 0.108 RESID 3 (K): HA 4.380 4.380 4.138 0.242 RESID 3 (K): H 8.140 8.140 8.037 0.103 RESID 4 (D): HA 4.700 4.700 4.075 0.625 RESID 4 (D): H 8.210 8.210 7.508 0.702 RESID 5 (L): HA 4.110 4.110 4.036 0.074 RESID 5 (L): H 8.390 8.390 7.230 1.160 RESID 6 (R): HA 3.960 3.960 4.200 -0.240 RESID 6 (R): H 8.050 8.050 7.523 0.527 RESID 7 (H): HA 4.490 4.490 4.437 0.053 RESID 7 (H): H 7.790 7.790 8.090 -0.300 RESID 8 (A): HA 4.160 4.160 4.180 -0.020 RESID 8 (A): H 8.160 8.160 7.632 0.528 RESID 9 (F): HA 4.310 4.310 4.198 0.112 RESID 9 (F): H 8.300 8.300 7.704 0.596 RESID 10 (R): HA 3.970 3.970 3.891 0.079 RESID 10 (R): H 8.030 8.030 7.739 0.291 RESID 11 (S): HA 4.300 4.300 4.326 -0.026 RESID 11 (S): H 7.820 7.820 8.020 -0.200 RESID 12 (M): HA 4.210 4.210 4.329 -0.119 RESID 12 (M): H 7.530 7.530 7.387 0.143 RESID 13 (F): HA 4.730 4.730 4.696 0.034 RESID 13 (F): H 7.580 7.580 7.788 -0.208 N HA C CA CB H RESID 3 (K): ----- 0.242 ----- ----- ----- 0.103 RESID 4 (D): ----- 0.625 ----- ----- ----- 0.702 RESID 5 (L): ----- 0.074 ----- ----- ----- 1.160 RESID 6 (R): ----- -0.240 ----- ----- ----- 0.527 RESID 7 (H): ----- 0.053 ----- ----- ----- -0.300 RESID 8 (A): ----- -0.020 ----- ----- ----- 0.528 RESID 9 (F): ----- 0.112 ----- ----- ----- 0.596 RESID 10 (R): ----- 0.079 ----- ----- ----- 0.291 RESID 11 (S): ----- -0.026 ----- ----- ----- -0.200 RESID 12 (M): ----- -0.119 ----- ----- ----- 0.143 RESID 13 (F): ----- 0.034 ----- ----- ----- -0.208 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 12 Average Difference: -0.075 +/- 0.211 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: 0.504 ppm Count: 12 Average Difference: -0.287 +/- 0.433 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.382 0.018 RESID 2 (S): H 8.760 8.760 8.643 0.117 RESID 3 (K): HA 4.380 4.380 4.205 0.175 RESID 3 (K): H 8.140 8.140 8.186 -0.046 RESID 4 (D): HA 4.700 4.700 4.525 0.175 RESID 4 (D): H 8.210 8.210 7.806 0.404 RESID 5 (L): HA 4.110 4.110 4.069 0.041 RESID 5 (L): H 8.390 8.390 7.423 0.967 RESID 6 (R): HA 3.960 3.960 4.212 -0.252 RESID 6 (R): H 8.050 8.050 7.677 0.373 RESID 7 (H): HA 4.490 4.490 4.485 0.005 RESID 7 (H): H 7.790 7.790 8.275 -0.485 RESID 8 (A): HA 4.160 4.160 4.083 0.077 RESID 8 (A): H 8.160 8.160 7.582 0.578 RESID 9 (F): HA 4.310 4.310 4.188 0.122 RESID 9 (F): H 8.300 8.300 7.627 0.673 RESID 10 (R): HA 3.970 3.970 3.934 0.036 RESID 10 (R): H 8.030 8.030 7.734 0.296 RESID 11 (S): HA 4.300 4.300 4.229 0.071 RESID 11 (S): H 7.820 7.820 7.987 -0.167 RESID 12 (M): HA 4.210 4.210 4.254 -0.044 RESID 12 (M): H 7.530 7.530 7.255 0.275 RESID 13 (F): HA 4.730 4.730 4.583 0.147 RESID 13 (F): H 7.580 7.580 7.578 0.002 N HA C CA CB H RESID 3 (K): ----- 0.175 ----- ----- ----- -0.046 RESID 4 (D): ----- 0.175 ----- ----- ----- 0.404 RESID 5 (L): ----- 0.041 ----- ----- ----- 0.967 RESID 6 (R): ----- -0.252 ----- ----- ----- 0.373 RESID 7 (H): ----- 0.005 ----- ----- ----- -0.485 RESID 8 (A): ----- 0.077 ----- ----- ----- 0.578 RESID 9 (F): ----- 0.122 ----- ----- ----- 0.673 RESID 10 (R): ----- 0.036 ----- ----- ----- 0.296 RESID 11 (S): ----- 0.071 ----- ----- ----- -0.167 RESID 12 (M): ----- -0.044 ----- ----- ----- 0.275 RESID 13 (F): ----- 0.147 ----- ----- ----- 0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.122 ppm Count: 12 Average Difference: -0.048 +/- 0.117 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: 0.454 ppm Count: 12 Average Difference: -0.249 +/- 0.396 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.521 -0.121 RESID 2 (S): H 8.760 8.760 8.715 0.045 RESID 3 (K): HA 4.380 4.380 4.249 0.131 RESID 3 (K): H 8.140 8.140 8.186 -0.046 RESID 4 (D): HA 4.700 4.700 4.547 0.153 RESID 4 (D): H 8.210 8.210 8.564 -0.354 RESID 5 (L): HA 4.110 4.110 4.126 -0.016 RESID 5 (L): H 8.390 8.390 7.290 1.100 RESID 6 (R): HA 3.960 3.960 4.182 -0.222 RESID 6 (R): H 8.050 8.050 7.670 0.381 RESID 7 (H): HA 4.490 4.490 4.496 -0.006 RESID 7 (H): H 7.790 7.790 8.249 -0.459 RESID 8 (A): HA 4.160 4.160 4.217 -0.057 RESID 8 (A): H 8.160 8.160 7.665 0.495 RESID 9 (F): HA 4.310 4.310 4.237 0.073 RESID 9 (F): H 8.300 8.300 7.661 0.639 RESID 10 (R): HA 3.970 3.970 3.988 -0.018 RESID 10 (R): H 8.030 8.030 7.623 0.407 RESID 11 (S): HA 4.300 4.300 4.265 0.035 RESID 11 (S): H 7.820 7.820 7.869 -0.049 RESID 12 (M): HA 4.210 4.210 4.263 -0.053 RESID 12 (M): H 7.530 7.530 7.305 0.225 RESID 13 (F): HA 4.730 4.730 4.632 0.098 RESID 13 (F): H 7.580 7.580 7.636 -0.056 N HA C CA CB H RESID 3 (K): ----- 0.131 ----- ----- ----- -0.046 RESID 4 (D): ----- 0.153 ----- ----- ----- -0.354 RESID 5 (L): ----- -0.016 ----- ----- ----- 1.100 RESID 6 (R): ----- -0.222 ----- ----- ----- 0.381 RESID 7 (H): ----- -0.006 ----- ----- ----- -0.459 RESID 8 (A): ----- -0.057 ----- ----- ----- 0.495 RESID 9 (F): ----- 0.073 ----- ----- ----- 0.639 RESID 10 (R): ----- -0.018 ----- ----- ----- 0.407 RESID 11 (S): ----- 0.035 ----- ----- ----- -0.049 RESID 12 (M): ----- -0.053 ----- ----- ----- 0.225 RESID 13 (F): ----- 0.098 ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.103 ppm Count: 12 Average Difference: 0.000 +/- 0.108 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: 0.463 ppm Count: 12 Average Difference: -0.194 +/- 0.439 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.394 0.006 RESID 2 (S): H 8.760 8.760 8.391 0.369 RESID 3 (K): HA 4.380 4.380 4.297 0.083 RESID 3 (K): H 8.140 8.140 8.073 0.067 RESID 4 (D): HA 4.700 4.700 4.597 0.103 RESID 4 (D): H 8.210 8.210 8.517 -0.307 RESID 5 (L): HA 4.110 4.110 4.138 -0.028 RESID 5 (L): H 8.390 8.390 7.371 1.019 RESID 6 (R): HA 3.960 3.960 4.353 -0.393 RESID 6 (R): H 8.050 8.050 7.659 0.391 RESID 7 (H): HA 4.490 4.490 4.503 -0.013 RESID 7 (H): H 7.790 7.790 8.279 -0.489 RESID 8 (A): HA 4.160 4.160 4.077 0.083 RESID 8 (A): H 8.160 8.160 7.655 0.505 RESID 9 (F): HA 4.310 4.310 4.165 0.145 RESID 9 (F): H 8.300 8.300 7.652 0.648 RESID 10 (R): HA 3.970 3.970 3.971 -0.001 RESID 10 (R): H 8.030 8.030 7.640 0.390 RESID 11 (S): HA 4.300 4.300 4.238 0.062 RESID 11 (S): H 7.820 7.820 7.908 -0.088 RESID 12 (M): HA 4.210 4.210 4.307 -0.097 RESID 12 (M): H 7.530 7.530 7.303 0.227 RESID 13 (F): HA 4.730 4.730 4.660 0.070 RESID 13 (F): H 7.580 7.580 7.489 0.091 N HA C CA CB H RESID 3 (K): ----- 0.083 ----- ----- ----- 0.067 RESID 4 (D): ----- 0.103 ----- ----- ----- -0.307 RESID 5 (L): ----- -0.028 ----- ----- ----- 1.019 RESID 6 (R): ----- -0.393 ----- ----- ----- 0.391 RESID 7 (H): ----- -0.013 ----- ----- ----- -0.489 RESID 8 (A): ----- 0.083 ----- ----- ----- 0.505 RESID 9 (F): ----- 0.145 ----- ----- ----- 0.648 RESID 10 (R): ----- -0.001 ----- ----- ----- 0.390 RESID 11 (S): ----- 0.062 ----- ----- ----- -0.088 RESID 12 (M): ----- -0.097 ----- ----- ----- 0.227 RESID 13 (F): ----- 0.070 ----- ----- ----- 0.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 12 Average Difference: -0.002 +/- 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: 0.462 ppm Count: 12 Average Difference: -0.235 +/- 0.415 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.238 0.162 RESID 2 (S): H 8.760 8.760 8.463 0.297 RESID 3 (K): HA 4.380 4.380 4.150 0.230 RESID 3 (K): H 8.140 8.140 8.087 0.053 RESID 4 (D): HA 4.700 4.700 4.337 0.363 RESID 4 (D): H 8.210 8.210 8.320 -0.110 RESID 5 (L): HA 4.110 4.110 4.073 0.037 RESID 5 (L): H 8.390 8.390 7.536 0.854 RESID 6 (R): HA 3.960 3.960 4.084 -0.124 RESID 6 (R): H 8.050 8.050 7.507 0.543 RESID 7 (H): HA 4.490 4.490 4.475 0.015 RESID 7 (H): H 7.790 7.790 8.041 -0.251 RESID 8 (A): HA 4.160 4.160 4.190 -0.030 RESID 8 (A): H 8.160 8.160 7.591 0.569 RESID 9 (F): HA 4.310 4.310 4.266 0.044 RESID 9 (F): H 8.300 8.300 7.594 0.706 RESID 10 (R): HA 3.970 3.970 3.908 0.062 RESID 10 (R): H 8.030 8.030 7.640 0.390 RESID 11 (S): HA 4.300 4.300 4.251 0.049 RESID 11 (S): H 7.820 7.820 7.810 0.010 RESID 12 (M): HA 4.210 4.210 4.343 -0.133 RESID 12 (M): H 7.530 7.530 7.260 0.270 RESID 13 (F): HA 4.730 4.730 4.535 0.195 RESID 13 (F): H 7.580 7.580 7.530 0.050 N HA C CA CB H RESID 3 (K): ----- 0.230 ----- ----- ----- 0.053 RESID 4 (D): ----- 0.363 ----- ----- ----- -0.110 RESID 5 (L): ----- 0.037 ----- ----- ----- 0.854 RESID 6 (R): ----- -0.124 ----- ----- ----- 0.543 RESID 7 (H): ----- 0.015 ----- ----- ----- -0.251 RESID 8 (A): ----- -0.030 ----- ----- ----- 0.569 RESID 9 (F): ----- 0.044 ----- ----- ----- 0.706 RESID 10 (R): ----- 0.062 ----- ----- ----- 0.390 RESID 11 (S): ----- 0.049 ----- ----- ----- 0.010 RESID 12 (M): ----- -0.133 ----- ----- ----- 0.270 RESID 13 (F): ----- 0.195 ----- ----- ----- 0.050 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 12 Average Difference: -0.073 +/- 0.145 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: 0.432 ppm Count: 12 Average Difference: -0.282 +/- 0.342 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.447 -0.047 RESID 2 (S): H 8.760 8.760 8.330 0.430 RESID 3 (K): HA 4.380 4.380 4.253 0.127 RESID 3 (K): H 8.140 8.140 8.236 -0.096 RESID 4 (D): HA 4.700 4.700 4.518 0.182 RESID 4 (D): H 8.210 8.210 8.680 -0.470 RESID 5 (L): HA 4.110 4.110 4.122 -0.012 RESID 5 (L): H 8.390 8.390 7.289 1.101 RESID 6 (R): HA 3.960 3.960 4.093 -0.133 RESID 6 (R): H 8.050 8.050 7.650 0.400 RESID 7 (H): HA 4.490 4.490 4.459 0.031 RESID 7 (H): H 7.790 7.790 8.235 -0.445 RESID 8 (A): HA 4.160 4.160 4.052 0.108 RESID 8 (A): H 8.160 8.160 7.578 0.582 RESID 9 (F): HA 4.310 4.310 4.190 0.120 RESID 9 (F): H 8.300 8.300 7.586 0.714 RESID 10 (R): HA 3.970 3.970 3.996 -0.026 RESID 10 (R): H 8.030 8.030 7.669 0.361 RESID 11 (S): HA 4.300 4.300 4.231 0.069 RESID 11 (S): H 7.820 7.820 7.958 -0.138 RESID 12 (M): HA 4.210 4.210 4.234 -0.024 RESID 12 (M): H 7.530 7.530 7.224 0.306 RESID 13 (F): HA 4.730 4.730 4.624 0.106 RESID 13 (F): H 7.580 7.580 7.575 0.005 N HA C CA CB H RESID 3 (K): ----- 0.127 ----- ----- ----- -0.096 RESID 4 (D): ----- 0.182 ----- ----- ----- -0.470 RESID 5 (L): ----- -0.012 ----- ----- ----- 1.101 RESID 6 (R): ----- -0.133 ----- ----- ----- 0.400 RESID 7 (H): ----- 0.031 ----- ----- ----- -0.445 RESID 8 (A): ----- 0.108 ----- ----- ----- 0.582 RESID 9 (F): ----- 0.120 ----- ----- ----- 0.714 RESID 10 (R): ----- -0.026 ----- ----- ----- 0.361 RESID 11 (S): ----- 0.069 ----- ----- ----- -0.138 RESID 12 (M): ----- -0.024 ----- ----- ----- 0.306 RESID 13 (F): ----- 0.106 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 12 Average Difference: -0.042 +/- 0.092 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: 0.506 ppm Count: 12 Average Difference: -0.229 +/- 0.471 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.379 0.021 RESID 2 (S): H 8.760 8.760 8.341 0.419 RESID 3 (K): HA 4.380 4.380 4.277 0.103 RESID 3 (K): H 8.140 8.140 8.243 -0.103 RESID 4 (D): HA 4.700 4.700 4.296 0.404 RESID 4 (D): H 8.210 8.210 8.421 -0.211 RESID 5 (L): HA 4.110 4.110 4.153 -0.043 RESID 5 (L): H 8.390 8.390 7.791 0.599 RESID 6 (R): HA 3.960 3.960 4.086 -0.126 RESID 6 (R): H 8.050 8.050 7.678 0.372 RESID 7 (H): HA 4.490 4.490 4.477 0.013 RESID 7 (H): H 7.790 7.790 8.460 -0.670 RESID 8 (A): HA 4.160 4.160 4.218 -0.058 RESID 8 (A): H 8.160 8.160 7.744 0.416 RESID 9 (F): HA 4.310 4.310 4.284 0.026 RESID 9 (F): H 8.300 8.300 7.788 0.512 RESID 10 (R): HA 3.970 3.970 3.860 0.110 RESID 10 (R): H 8.030 8.030 7.634 0.396 RESID 11 (S): HA 4.300 4.300 4.311 -0.011 RESID 11 (S): H 7.820 7.820 7.872 -0.052 RESID 12 (M): HA 4.210 4.210 4.352 -0.142 RESID 12 (M): H 7.530 7.530 7.262 0.268 RESID 13 (F): HA 4.730 4.730 4.602 0.128 RESID 13 (F): H 7.580 7.580 7.436 0.144 N HA C CA CB H RESID 3 (K): ----- 0.103 ----- ----- ----- -0.103 RESID 4 (D): ----- 0.404 ----- ----- ----- -0.211 RESID 5 (L): ----- -0.043 ----- ----- ----- 0.599 RESID 6 (R): ----- -0.126 ----- ----- ----- 0.372 RESID 7 (H): ----- 0.013 ----- ----- ----- -0.670 RESID 8 (A): ----- -0.058 ----- ----- ----- 0.416 RESID 9 (F): ----- 0.026 ----- ----- ----- 0.512 RESID 10 (R): ----- 0.110 ----- ----- ----- 0.396 RESID 11 (S): ----- -0.011 ----- ----- ----- -0.052 RESID 12 (M): ----- -0.142 ----- ----- ----- 0.268 RESID 13 (F): ----- 0.128 ----- ----- ----- 0.144 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: 12 Average Difference: -0.035 +/- 0.144 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: 12 Average Difference: -0.174 +/- 0.369 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.515 -0.115 RESID 2 (S): H 8.760 8.760 8.472 0.288 RESID 3 (K): HA 4.380 4.380 4.323 0.057 RESID 3 (K): H 8.140 8.140 8.138 0.002 RESID 4 (D): HA 4.700 4.700 4.298 0.402 RESID 4 (D): H 8.210 8.210 8.565 -0.355 RESID 5 (L): HA 4.110 4.110 4.119 -0.009 RESID 5 (L): H 8.390 8.390 7.354 1.036 RESID 6 (R): HA 3.960 3.960 4.176 -0.216 RESID 6 (R): H 8.050 8.050 7.672 0.378 RESID 7 (H): HA 4.490 4.490 4.492 -0.002 RESID 7 (H): H 7.790 7.790 8.451 -0.661 RESID 8 (A): HA 4.160 4.160 4.198 -0.038 RESID 8 (A): H 8.160 8.160 7.655 0.505 RESID 9 (F): HA 4.310 4.310 4.200 0.110 RESID 9 (F): H 8.300 8.300 7.691 0.609 RESID 10 (R): HA 3.970 3.970 3.858 0.112 RESID 10 (R): H 8.030 8.030 7.721 0.309 RESID 11 (S): HA 4.300 4.300 4.292 0.008 RESID 11 (S): H 7.820 7.820 8.052 -0.232 RESID 12 (M): HA 4.210 4.210 4.297 -0.087 RESID 12 (M): H 7.530 7.530 7.478 0.052 RESID 13 (F): HA 4.730 4.730 4.619 0.111 RESID 13 (F): H 7.580 7.580 7.492 0.088 N HA C CA CB H RESID 3 (K): ----- 0.057 ----- ----- ----- 0.002 RESID 4 (D): ----- 0.402 ----- ----- ----- -0.355 RESID 5 (L): ----- -0.009 ----- ----- ----- 1.036 RESID 6 (R): ----- -0.216 ----- ----- ----- 0.378 RESID 7 (H): ----- -0.002 ----- ----- ----- -0.661 RESID 8 (A): ----- -0.038 ----- ----- ----- 0.505 RESID 9 (F): ----- 0.110 ----- ----- ----- 0.609 RESID 10 (R): ----- 0.112 ----- ----- ----- 0.309 RESID 11 (S): ----- 0.008 ----- ----- ----- -0.232 RESID 12 (M): ----- -0.087 ----- ----- ----- 0.052 RESID 13 (F): ----- 0.111 ----- ----- ----- 0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 12 Average Difference: -0.028 +/- 0.154 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: 0.470 ppm Count: 12 Average Difference: -0.168 +/- 0.458 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.400 4.400 4.408 -0.008 RESID 2 (S): H 8.760 8.760 8.389 0.371 RESID 3 (K): HA 4.380 4.380 4.330 0.050 RESID 3 (K): H 8.140 8.140 8.040 0.100 RESID 4 (D): HA 4.700 4.700 4.262 0.438 RESID 4 (D): H 8.210 8.210 8.501 -0.291 RESID 5 (L): HA 4.110 4.110 4.115 -0.005 RESID 5 (L): H 8.390 8.390 7.808 0.582 RESID 6 (R): HA 3.960 3.960 4.337 -0.377 RESID 6 (R): H 8.050 8.050 7.738 0.312 RESID 7 (H): HA 4.490 4.490 4.479 0.011 RESID 7 (H): H 7.790 7.790 8.464 -0.674 RESID 8 (A): HA 4.160 4.160 4.190 -0.030 RESID 8 (A): H 8.160 8.160 7.706 0.454 RESID 9 (F): HA 4.310 4.310 4.233 0.077 RESID 9 (F): H 8.300 8.300 7.839 0.461 RESID 10 (R): HA 3.970 3.970 3.911 0.059 RESID 10 (R): H 8.030 8.030 7.656 0.374 RESID 11 (S): HA 4.300 4.300 4.341 -0.041 RESID 11 (S): H 7.820 7.820 7.907 -0.087 RESID 12 (M): HA 4.210 4.210 4.314 -0.104 RESID 12 (M): H 7.530 7.530 7.389 0.141 RESID 13 (F): HA 4.730 4.730 4.623 0.107 RESID 13 (F): H 7.580 7.580 7.413 0.167 N HA C CA CB H RESID 3 (K): ----- 0.050 ----- ----- ----- 0.100 RESID 4 (D): ----- 0.438 ----- ----- ----- -0.291 RESID 5 (L): ----- -0.005 ----- ----- ----- 0.582 RESID 6 (R): ----- -0.377 ----- ----- ----- 0.312 RESID 7 (H): ----- 0.011 ----- ----- ----- -0.674 RESID 8 (A): ----- -0.030 ----- ----- ----- 0.454 RESID 9 (F): ----- 0.077 ----- ----- ----- 0.461 RESID 10 (R): ----- 0.059 ----- ----- ----- 0.374 RESID 11 (S): ----- -0.041 ----- ----- ----- -0.087 RESID 12 (M): ----- -0.104 ----- ----- ----- 0.141 RESID 13 (F): ----- 0.107 ----- ----- ----- 0.167 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 12 Average Difference: -0.015 +/- 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: 0.381 ppm Count: 12 Average Difference: -0.159 +/- 0.361 ppm