For BMRB entry 25408: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 5.107 -0.720 RESID 2 (A): H 8.658 8.658 8.475 0.183 RESID 3 (R): HA 4.292 4.292 4.412 -0.120 RESID 3 (R): H 8.368 8.368 8.262 0.106 RESID 4 (G): H 8.413 8.413 8.429 -0.016 RESID 5 (W): HA 3.283 3.283 4.886 -1.603 RESID 5 (W): H 7.909 7.909 7.694 0.215 RESID 6 (K): HA 4.103 4.103 4.638 -0.535 RESID 6 (K): H 7.972 7.972 8.327 -0.355 RESID 7 (R): HA 4.229 4.229 4.388 -0.159 RESID 7 (R): H 7.759 7.759 8.076 -0.317 RESID 8 (K): HA 4.332 4.332 4.272 0.060 RESID 8 (K): H 8.145 8.145 8.522 -0.377 RESID 9 (C): HA 4.821 4.821 4.747 0.074 RESID 9 (C): H 8.208 8.208 7.673 0.535 RESID 11 (L): HA 4.190 4.190 4.196 -0.006 RESID 11 (L): H 7.840 7.840 7.850 -0.010 RESID 12 (F): HA 4.671 4.671 4.717 -0.046 RESID 12 (F): H 7.871 7.871 7.952 -0.081 RESID 13 (G): H 8.188 8.188 8.578 -0.390 RESID 14 (K): HA 4.395 4.395 4.139 0.256 RESID 14 (K): H 8.190 8.190 8.182 0.008 RESID 15 (G): H 8.472 8.472 8.301 0.171 N HA C CA CB H RESID 3 (R): ----- -0.120 ----- ----- ----- 0.106 RESID 4 (G): ----- ----- ----- ----- ----- -0.016 RESID 5 (W): ----- -1.603 ----- ----- ----- 0.215 RESID 6 (K): ----- -0.535 ----- ----- ----- -0.355 RESID 7 (R): ----- -0.159 ----- ----- ----- -0.317 RESID 8 (K): ----- 0.060 ----- ----- ----- -0.377 RESID 9 (C): ----- 0.074 ----- ----- ----- 0.535 RESID 11 (L): ----- -0.006 ----- ----- ----- -0.010 RESID 12 (F): ----- -0.046 ----- ----- ----- -0.081 RESID 13 (G): ----- ----- ----- ----- ----- -0.390 RESID 14 (K): ----- 0.256 ----- ----- ----- 0.008 RESID 15 (G): ----- ----- ----- ----- ----- 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: 0.475 ppm Count: 16 Average Difference: 0.207 +/- 0.442 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: 0.268 ppm Count: 13 Average Difference: 0.025 +/- 0.278 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.761 -0.374 RESID 2 (A): H 8.658 8.658 8.424 0.234 RESID 3 (R): HA 4.292 4.292 4.492 -0.200 RESID 3 (R): H 8.368 8.368 8.127 0.241 RESID 4 (G): H 8.413 8.413 8.284 0.129 RESID 5 (W): HA 3.283 3.283 4.791 -1.508 RESID 5 (W): H 7.909 7.909 7.988 -0.079 RESID 6 (K): HA 4.103 4.103 4.676 -0.573 RESID 6 (K): H 7.972 7.972 7.933 0.039 RESID 7 (R): HA 4.229 4.229 4.410 -0.181 RESID 7 (R): H 7.759 7.759 8.025 -0.266 RESID 8 (K): HA 4.332 4.332 4.350 -0.018 RESID 8 (K): H 8.145 8.145 8.523 -0.378 RESID 9 (C): HA 4.821 4.821 4.727 0.094 RESID 9 (C): H 8.208 8.208 7.705 0.503 RESID 11 (L): HA 4.190 4.190 4.208 -0.018 RESID 11 (L): H 7.840 7.840 7.987 -0.147 RESID 12 (F): HA 4.671 4.671 4.755 -0.084 RESID 12 (F): H 7.871 7.871 8.038 -0.167 RESID 13 (G): H 8.188 8.188 7.513 0.675 RESID 14 (K): HA 4.395 4.395 4.426 -0.031 RESID 14 (K): H 8.190 8.190 7.965 0.225 RESID 15 (G): H 8.472 8.472 8.397 0.075 N HA C CA CB H RESID 3 (R): ----- -0.200 ----- ----- ----- 0.241 RESID 4 (G): ----- ----- ----- ----- ----- 0.129 RESID 5 (W): ----- -1.508 ----- ----- ----- -0.079 RESID 6 (K): ----- -0.573 ----- ----- ----- 0.039 RESID 7 (R): ----- -0.181 ----- ----- ----- -0.266 RESID 8 (K): ----- -0.018 ----- ----- ----- -0.378 RESID 9 (C): ----- 0.094 ----- ----- ----- 0.503 RESID 11 (L): ----- -0.018 ----- ----- ----- -0.147 RESID 12 (F): ----- -0.084 ----- ----- ----- -0.167 RESID 13 (G): ----- ----- ----- ----- ----- 0.675 RESID 14 (K): ----- -0.031 ----- ----- ----- 0.225 RESID 15 (G): ----- ----- ----- ----- ----- 0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 16 Average Difference: 0.215 +/- 0.378 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: 0.300 ppm Count: 13 Average Difference: -0.083 +/- 0.299 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.974 -0.587 RESID 2 (A): H 8.658 8.658 8.443 0.215 RESID 3 (R): HA 4.292 4.292 4.425 -0.133 RESID 3 (R): H 8.368 8.368 8.007 0.361 RESID 4 (G): H 8.413 8.413 8.352 0.061 RESID 5 (W): HA 3.283 3.283 4.805 -1.522 RESID 5 (W): H 7.909 7.909 7.671 0.238 RESID 6 (K): HA 4.103 4.103 4.685 -0.582 RESID 6 (K): H 7.972 7.972 8.262 -0.290 RESID 7 (R): HA 4.229 4.229 4.420 -0.191 RESID 7 (R): H 7.759 7.759 8.065 -0.306 RESID 8 (K): HA 4.332 4.332 4.306 0.026 RESID 8 (K): H 8.145 8.145 8.533 -0.388 RESID 9 (C): HA 4.821 4.821 4.762 0.059 RESID 9 (C): H 8.208 8.208 7.734 0.474 RESID 11 (L): HA 4.190 4.190 4.190 0.000 RESID 11 (L): H 7.840 7.840 7.799 0.041 RESID 12 (F): HA 4.671 4.671 4.662 0.009 RESID 12 (F): H 7.871 7.871 7.951 -0.080 RESID 13 (G): H 8.188 8.188 8.711 -0.523 RESID 14 (K): HA 4.395 4.395 4.315 0.080 RESID 14 (K): H 8.190 8.190 8.087 0.103 RESID 15 (G): H 8.472 8.472 8.492 -0.020 N HA C CA CB H RESID 3 (R): ----- -0.133 ----- ----- ----- 0.361 RESID 4 (G): ----- ----- ----- ----- ----- 0.061 RESID 5 (W): ----- -1.522 ----- ----- ----- 0.238 RESID 6 (K): ----- -0.582 ----- ----- ----- -0.290 RESID 7 (R): ----- -0.191 ----- ----- ----- -0.306 RESID 8 (K): ----- 0.026 ----- ----- ----- -0.388 RESID 9 (C): ----- 0.059 ----- ----- ----- 0.474 RESID 11 (L): ----- 0.000 ----- ----- ----- 0.041 RESID 12 (F): ----- 0.009 ----- ----- ----- -0.080 RESID 13 (G): ----- ----- ----- ----- ----- -0.523 RESID 14 (K): ----- 0.080 ----- ----- ----- 0.103 RESID 15 (G): ----- ----- ----- ----- ----- -0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 16 Average Difference: 0.214 +/- 0.416 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: 0.289 ppm Count: 13 Average Difference: 0.009 +/- 0.300 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.846 -0.459 RESID 2 (A): H 8.658 8.658 8.269 0.389 RESID 3 (R): HA 4.292 4.292 4.548 -0.256 RESID 3 (R): H 8.368 8.368 8.290 0.078 RESID 4 (G): H 8.413 8.413 8.615 -0.202 RESID 5 (W): HA 3.283 3.283 4.948 -1.665 RESID 5 (W): H 7.909 7.909 7.813 0.096 RESID 6 (K): HA 4.103 4.103 4.668 -0.565 RESID 6 (K): H 7.972 7.972 8.180 -0.208 RESID 7 (R): HA 4.229 4.229 4.361 -0.132 RESID 7 (R): H 7.759 7.759 8.023 -0.264 RESID 8 (K): HA 4.332 4.332 4.447 -0.115 RESID 8 (K): H 8.145 8.145 8.368 -0.223 RESID 9 (C): HA 4.821 4.821 4.613 0.208 RESID 9 (C): H 8.208 8.208 7.865 0.343 RESID 11 (L): HA 4.190 4.190 4.177 0.013 RESID 11 (L): H 7.840 7.840 8.243 -0.403 RESID 12 (F): HA 4.671 4.671 4.834 -0.163 RESID 12 (F): H 7.871 7.871 8.097 -0.226 RESID 13 (G): H 8.188 8.188 7.517 0.671 RESID 14 (K): HA 4.395 4.395 4.270 0.125 RESID 14 (K): H 8.190 8.190 8.127 0.063 RESID 15 (G): H 8.472 8.472 8.479 -0.007 N HA C CA CB H RESID 3 (R): ----- -0.256 ----- ----- ----- 0.078 RESID 4 (G): ----- ----- ----- ----- ----- -0.202 RESID 5 (W): ----- -1.665 ----- ----- ----- 0.096 RESID 6 (K): ----- -0.565 ----- ----- ----- -0.208 RESID 7 (R): ----- -0.132 ----- ----- ----- -0.264 RESID 8 (K): ----- -0.115 ----- ----- ----- -0.223 RESID 9 (C): ----- 0.208 ----- ----- ----- 0.343 RESID 11 (L): ----- 0.013 ----- ----- ----- -0.403 RESID 12 (F): ----- -0.163 ----- ----- ----- -0.226 RESID 13 (G): ----- ----- ----- ----- ----- 0.671 RESID 14 (K): ----- 0.125 ----- ----- ----- 0.063 RESID 15 (G): ----- ----- ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 16 Average Difference: 0.230 +/- 0.433 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: 0.298 ppm Count: 13 Average Difference: -0.008 +/- 0.310 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 5.058 -0.671 RESID 2 (A): H 8.658 8.658 8.566 0.092 RESID 3 (R): HA 4.292 4.292 4.371 -0.079 RESID 3 (R): H 8.368 8.368 8.093 0.275 RESID 4 (G): H 8.413 8.413 8.087 0.326 RESID 5 (W): HA 3.283 3.283 4.891 -1.608 RESID 5 (W): H 7.909 7.909 8.518 -0.609 RESID 6 (K): HA 4.103 4.103 4.701 -0.598 RESID 6 (K): H 7.972 7.972 8.019 -0.047 RESID 7 (R): HA 4.229 4.229 4.373 -0.144 RESID 7 (R): H 7.759 7.759 8.066 -0.307 RESID 8 (K): HA 4.332 4.332 4.430 -0.098 RESID 8 (K): H 8.145 8.145 8.429 -0.284 RESID 9 (C): HA 4.821 4.821 4.631 0.190 RESID 9 (C): H 8.208 8.208 7.789 0.419 RESID 11 (L): HA 4.190 4.190 4.228 -0.038 RESID 11 (L): H 7.840 7.840 8.102 -0.262 RESID 12 (F): HA 4.671 4.671 4.714 -0.043 RESID 12 (F): H 7.871 7.871 8.030 -0.159 RESID 13 (G): H 8.188 8.188 7.515 0.673 RESID 14 (K): HA 4.395 4.395 4.218 0.176 RESID 14 (K): H 8.190 8.190 8.021 0.169 RESID 15 (G): H 8.472 8.472 8.558 -0.086 N HA C CA CB H RESID 3 (R): ----- -0.079 ----- ----- ----- 0.275 RESID 4 (G): ----- ----- ----- ----- ----- 0.326 RESID 5 (W): ----- -1.608 ----- ----- ----- -0.609 RESID 6 (K): ----- -0.598 ----- ----- ----- -0.047 RESID 7 (R): ----- -0.144 ----- ----- ----- -0.307 RESID 8 (K): ----- -0.098 ----- ----- ----- -0.284 RESID 9 (C): ----- 0.190 ----- ----- ----- 0.419 RESID 11 (L): ----- -0.038 ----- ----- ----- -0.262 RESID 12 (F): ----- -0.043 ----- ----- ----- -0.159 RESID 13 (G): ----- ----- ----- ----- ----- 0.673 RESID 14 (K): ----- 0.176 ----- ----- ----- 0.169 RESID 15 (G): ----- ----- ----- ----- ----- -0.086 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 16 Average Difference: 0.229 +/- 0.432 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: 0.339 ppm Count: 13 Average Difference: -0.015 +/- 0.353 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.814 -0.427 RESID 2 (A): H 8.658 8.658 8.479 0.179 RESID 3 (R): HA 4.292 4.292 4.485 -0.193 RESID 3 (R): H 8.368 8.368 8.080 0.288 RESID 4 (G): H 8.413 8.413 8.605 -0.192 RESID 5 (W): HA 3.283 3.283 4.911 -1.628 RESID 5 (W): H 7.909 7.909 8.109 -0.200 RESID 6 (K): HA 4.103 4.103 4.691 -0.588 RESID 6 (K): H 7.972 7.972 8.101 -0.129 RESID 7 (R): HA 4.229 4.229 4.384 -0.155 RESID 7 (R): H 7.759 7.759 8.151 -0.392 RESID 8 (K): HA 4.332 4.332 4.291 0.041 RESID 8 (K): H 8.145 8.145 8.534 -0.389 RESID 9 (C): HA 4.821 4.821 4.736 0.085 RESID 9 (C): H 8.208 8.208 7.599 0.609 RESID 11 (L): HA 4.190 4.190 4.195 -0.005 RESID 11 (L): H 7.840 7.840 7.888 -0.048 RESID 12 (F): HA 4.671 4.671 4.716 -0.045 RESID 12 (F): H 7.871 7.871 7.918 -0.047 RESID 13 (G): H 8.188 8.188 8.432 -0.244 RESID 14 (K): HA 4.395 4.395 4.272 0.123 RESID 14 (K): H 8.190 8.190 7.828 0.362 RESID 15 (G): H 8.472 8.472 8.766 -0.294 N HA C CA CB H RESID 3 (R): ----- -0.193 ----- ----- ----- 0.288 RESID 4 (G): ----- ----- ----- ----- ----- -0.192 RESID 5 (W): ----- -1.628 ----- ----- ----- -0.200 RESID 6 (K): ----- -0.588 ----- ----- ----- -0.129 RESID 7 (R): ----- -0.155 ----- ----- ----- -0.392 RESID 8 (K): ----- 0.041 ----- ----- ----- -0.389 RESID 9 (C): ----- 0.085 ----- ----- ----- 0.609 RESID 11 (L): ----- -0.005 ----- ----- ----- -0.048 RESID 12 (F): ----- -0.045 ----- ----- ----- -0.047 RESID 13 (G): ----- ----- ----- ----- ----- -0.244 RESID 14 (K): ----- 0.123 ----- ----- ----- 0.362 RESID 15 (G): ----- ----- ----- ----- ----- -0.294 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 16 Average Difference: 0.225 +/- 0.417 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: 0.299 ppm Count: 13 Average Difference: 0.038 +/- 0.309 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.640 -0.253 RESID 2 (A): H 8.658 8.658 8.421 0.237 RESID 3 (R): HA 4.292 4.292 4.488 -0.196 RESID 3 (R): H 8.368 8.368 8.152 0.216 RESID 4 (G): H 8.413 8.413 8.085 0.328 RESID 5 (W): HA 3.283 3.283 4.780 -1.497 RESID 5 (W): H 7.909 7.909 8.047 -0.138 RESID 6 (K): HA 4.103 4.103 4.727 -0.624 RESID 6 (K): H 7.972 7.972 8.102 -0.130 RESID 7 (R): HA 4.229 4.229 4.416 -0.187 RESID 7 (R): H 7.759 7.759 8.049 -0.290 RESID 8 (K): HA 4.332 4.332 4.315 0.017 RESID 8 (K): H 8.145 8.145 8.530 -0.385 RESID 9 (C): HA 4.821 4.821 4.764 0.057 RESID 9 (C): H 8.208 8.208 7.747 0.461 RESID 11 (L): HA 4.190 4.190 4.188 0.002 RESID 11 (L): H 7.840 7.840 7.764 0.076 RESID 12 (F): HA 4.671 4.671 4.702 -0.031 RESID 12 (F): H 7.871 7.871 7.922 -0.051 RESID 13 (G): H 8.188 8.188 8.563 -0.375 RESID 14 (K): HA 4.395 4.395 4.232 0.163 RESID 14 (K): H 8.190 8.190 7.990 0.200 RESID 15 (G): H 8.472 8.472 8.373 0.099 N HA C CA CB H RESID 3 (R): ----- -0.196 ----- ----- ----- 0.216 RESID 4 (G): ----- ----- ----- ----- ----- 0.328 RESID 5 (W): ----- -1.497 ----- ----- ----- -0.138 RESID 6 (K): ----- -0.624 ----- ----- ----- -0.130 RESID 7 (R): ----- -0.187 ----- ----- ----- -0.290 RESID 8 (K): ----- 0.017 ----- ----- ----- -0.385 RESID 9 (C): ----- 0.057 ----- ----- ----- 0.461 RESID 11 (L): ----- 0.002 ----- ----- ----- 0.076 RESID 12 (F): ----- -0.031 ----- ----- ----- -0.051 RESID 13 (G): ----- ----- ----- ----- ----- -0.375 RESID 14 (K): ----- 0.163 ----- ----- ----- 0.200 RESID 15 (G): ----- ----- ----- ----- ----- 0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 16 Average Difference: 0.144 +/- 0.418 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: 0.262 ppm Count: 13 Average Difference: -0.019 +/- 0.272 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 5.020 -0.633 RESID 2 (A): H 8.658 8.658 8.414 0.244 RESID 3 (R): HA 4.292 4.292 4.460 -0.168 RESID 3 (R): H 8.368 8.368 8.198 0.170 RESID 4 (G): H 8.413 8.413 8.474 -0.061 RESID 5 (W): HA 3.283 3.283 4.919 -1.636 RESID 5 (W): H 7.909 7.909 7.803 0.106 RESID 6 (K): HA 4.103 4.103 4.591 -0.488 RESID 6 (K): H 7.972 7.972 8.186 -0.214 RESID 7 (R): HA 4.229 4.229 4.499 -0.270 RESID 7 (R): H 7.759 7.759 8.125 -0.366 RESID 8 (K): HA 4.332 4.332 4.436 -0.104 RESID 8 (K): H 8.145 8.145 8.436 -0.291 RESID 9 (C): HA 4.821 4.821 4.610 0.211 RESID 9 (C): H 8.208 8.208 7.888 0.320 RESID 11 (L): HA 4.190 4.190 4.215 -0.025 RESID 11 (L): H 7.840 7.840 7.935 -0.095 RESID 12 (F): HA 4.671 4.671 4.648 0.023 RESID 12 (F): H 7.871 7.871 8.055 -0.184 RESID 13 (G): H 8.188 8.188 7.472 0.716 RESID 14 (K): HA 4.395 4.395 4.249 0.146 RESID 14 (K): H 8.190 8.190 8.330 -0.140 RESID 15 (G): H 8.472 8.472 8.725 -0.253 N HA C CA CB H RESID 3 (R): ----- -0.168 ----- ----- ----- 0.170 RESID 4 (G): ----- ----- ----- ----- ----- -0.061 RESID 5 (W): ----- -1.636 ----- ----- ----- 0.106 RESID 6 (K): ----- -0.488 ----- ----- ----- -0.214 RESID 7 (R): ----- -0.270 ----- ----- ----- -0.366 RESID 8 (K): ----- -0.104 ----- ----- ----- -0.291 RESID 9 (C): ----- 0.211 ----- ----- ----- 0.320 RESID 11 (L): ----- -0.025 ----- ----- ----- -0.095 RESID 12 (F): ----- 0.023 ----- ----- ----- -0.184 RESID 13 (G): ----- ----- ----- ----- ----- 0.716 RESID 14 (K): ----- 0.146 ----- ----- ----- -0.140 RESID 15 (G): ----- ----- ----- ----- ----- -0.253 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 16 Average Difference: 0.207 +/- 0.440 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: 0.292 ppm Count: 13 Average Difference: 0.004 +/- 0.304 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.552 -0.165 RESID 2 (A): H 8.658 8.658 8.477 0.181 RESID 3 (R): HA 4.292 4.292 4.226 0.066 RESID 3 (R): H 8.368 8.368 7.618 0.750 RESID 4 (G): H 8.413 8.413 8.221 0.192 RESID 5 (W): HA 3.283 3.283 4.750 -1.467 RESID 5 (W): H 7.909 7.909 8.271 -0.362 RESID 6 (K): HA 4.103 4.103 4.608 -0.505 RESID 6 (K): H 7.972 7.972 7.816 0.156 RESID 7 (R): HA 4.229 4.229 4.490 -0.261 RESID 7 (R): H 7.759 7.759 7.749 0.010 RESID 8 (K): HA 4.332 4.332 4.371 -0.039 RESID 8 (K): H 8.145 8.145 8.521 -0.376 RESID 9 (C): HA 4.821 4.821 4.755 0.066 RESID 9 (C): H 8.208 8.208 7.708 0.500 RESID 11 (L): HA 4.190 4.190 4.218 -0.028 RESID 11 (L): H 7.840 7.840 7.960 -0.120 RESID 12 (F): HA 4.671 4.671 4.639 0.032 RESID 12 (F): H 7.871 7.871 8.036 -0.165 RESID 13 (G): H 8.188 8.188 7.464 0.724 RESID 14 (K): HA 4.395 4.395 4.339 0.056 RESID 14 (K): H 8.190 8.190 8.217 -0.027 RESID 15 (G): H 8.472 8.472 8.457 0.015 N HA C CA CB H RESID 3 (R): ----- 0.066 ----- ----- ----- 0.750 RESID 4 (G): ----- ----- ----- ----- ----- 0.192 RESID 5 (W): ----- -1.467 ----- ----- ----- -0.362 RESID 6 (K): ----- -0.505 ----- ----- ----- 0.156 RESID 7 (R): ----- -0.261 ----- ----- ----- 0.010 RESID 8 (K): ----- -0.039 ----- ----- ----- -0.376 RESID 9 (C): ----- 0.066 ----- ----- ----- 0.500 RESID 11 (L): ----- -0.028 ----- ----- ----- -0.120 RESID 12 (F): ----- 0.032 ----- ----- ----- -0.165 RESID 13 (G): ----- ----- ----- ----- ----- 0.724 RESID 14 (K): ----- 0.056 ----- ----- ----- -0.027 RESID 15 (G): ----- ----- ----- ----- ----- 0.015 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 16 Average Difference: 0.162 +/- 0.385 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: 0.366 ppm Count: 13 Average Difference: -0.114 +/- 0.363 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.824 -0.437 RESID 2 (A): H 8.658 8.658 8.421 0.237 RESID 3 (R): HA 4.292 4.292 4.492 -0.200 RESID 3 (R): H 8.368 8.368 8.167 0.201 RESID 4 (G): H 8.413 8.413 8.639 -0.226 RESID 5 (W): HA 3.283 3.283 4.894 -1.611 RESID 5 (W): H 7.909 7.909 7.980 -0.071 RESID 6 (K): HA 4.103 4.103 4.711 -0.608 RESID 6 (K): H 7.972 7.972 7.885 0.087 RESID 7 (R): HA 4.229 4.229 4.431 -0.202 RESID 7 (R): H 7.759 7.759 8.100 -0.341 RESID 8 (K): HA 4.332 4.332 4.303 0.029 RESID 8 (K): H 8.145 8.145 8.523 -0.378 RESID 9 (C): HA 4.821 4.821 4.733 0.088 RESID 9 (C): H 8.208 8.208 7.643 0.565 RESID 11 (L): HA 4.190 4.190 4.191 -0.001 RESID 11 (L): H 7.840 7.840 7.815 0.025 RESID 12 (F): HA 4.671 4.671 4.700 -0.029 RESID 12 (F): H 7.871 7.871 7.954 -0.083 RESID 13 (G): H 8.188 8.188 8.663 -0.475 RESID 14 (K): HA 4.395 4.395 4.381 0.014 RESID 14 (K): H 8.190 8.190 8.050 0.140 RESID 15 (G): H 8.472 8.472 8.276 0.196 N HA C CA CB H RESID 3 (R): ----- -0.200 ----- ----- ----- 0.201 RESID 4 (G): ----- ----- ----- ----- ----- -0.226 RESID 5 (W): ----- -1.611 ----- ----- ----- -0.071 RESID 6 (K): ----- -0.608 ----- ----- ----- 0.087 RESID 7 (R): ----- -0.202 ----- ----- ----- -0.341 RESID 8 (K): ----- 0.029 ----- ----- ----- -0.378 RESID 9 (C): ----- 0.088 ----- ----- ----- 0.565 RESID 11 (L): ----- -0.001 ----- ----- ----- 0.025 RESID 12 (F): ----- -0.029 ----- ----- ----- -0.083 RESID 13 (G): ----- ----- ----- ----- ----- -0.475 RESID 14 (K): ----- 0.014 ----- ----- ----- 0.140 RESID 15 (G): ----- ----- ----- ----- ----- 0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 16 Average Difference: 0.176 +/- 0.432 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: 0.282 ppm Count: 13 Average Difference: 0.009 +/- 0.293 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.705 -0.318 RESID 2 (A): H 8.658 8.658 8.643 0.015 RESID 3 (R): HA 4.292 4.292 4.440 -0.148 RESID 3 (R): H 8.368 8.368 7.761 0.607 RESID 4 (G): H 8.413 8.413 8.368 0.045 RESID 5 (W): HA 3.283 3.283 4.734 -1.451 RESID 5 (W): H 7.909 7.909 7.970 -0.061 RESID 6 (K): HA 4.103 4.103 4.688 -0.585 RESID 6 (K): H 7.972 7.972 7.984 -0.012 RESID 7 (R): HA 4.229 4.229 4.409 -0.180 RESID 7 (R): H 7.759 7.759 8.059 -0.300 RESID 8 (K): HA 4.332 4.332 4.317 0.015 RESID 8 (K): H 8.145 8.145 8.538 -0.393 RESID 9 (C): HA 4.821 4.821 4.721 0.100 RESID 9 (C): H 8.208 8.208 7.742 0.466 RESID 11 (L): HA 4.190 4.190 4.263 -0.073 RESID 11 (L): H 7.840 7.840 7.948 -0.108 RESID 12 (F): HA 4.671 4.671 4.595 0.076 RESID 12 (F): H 7.871 7.871 8.054 -0.183 RESID 13 (G): H 8.188 8.188 7.568 0.620 RESID 14 (K): HA 4.395 4.395 4.270 0.125 RESID 14 (K): H 8.190 8.190 8.415 -0.225 RESID 15 (G): H 8.472 8.472 8.582 -0.110 N HA C CA CB H RESID 3 (R): ----- -0.148 ----- ----- ----- 0.607 RESID 4 (G): ----- ----- ----- ----- ----- 0.045 RESID 5 (W): ----- -1.451 ----- ----- ----- -0.061 RESID 6 (K): ----- -0.585 ----- ----- ----- -0.012 RESID 7 (R): ----- -0.180 ----- ----- ----- -0.300 RESID 8 (K): ----- 0.015 ----- ----- ----- -0.393 RESID 9 (C): ----- 0.100 ----- ----- ----- 0.466 RESID 11 (L): ----- -0.073 ----- ----- ----- -0.108 RESID 12 (F): ----- 0.076 ----- ----- ----- -0.183 RESID 13 (G): ----- ----- ----- ----- ----- 0.620 RESID 14 (K): ----- 0.125 ----- ----- ----- -0.225 RESID 15 (G): ----- ----- ----- ----- ----- -0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 16 Average Difference: 0.154 +/- 0.398 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: 13 Average Difference: -0.028 +/- 0.331 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.708 -0.321 RESID 2 (A): H 8.658 8.658 8.493 0.165 RESID 3 (R): HA 4.292 4.292 4.533 -0.241 RESID 3 (R): H 8.368 8.368 8.163 0.205 RESID 4 (G): H 8.413 8.413 8.314 0.099 RESID 5 (W): HA 3.283 3.283 4.708 -1.425 RESID 5 (W): H 7.909 7.909 7.860 0.049 RESID 6 (K): HA 4.103 4.103 4.785 -0.682 RESID 6 (K): H 7.972 7.972 8.062 -0.090 RESID 7 (R): HA 4.229 4.229 4.446 -0.217 RESID 7 (R): H 7.759 7.759 7.794 -0.035 RESID 8 (K): HA 4.332 4.332 4.394 -0.062 RESID 8 (K): H 8.145 8.145 8.494 -0.349 RESID 9 (C): HA 4.821 4.821 4.802 0.019 RESID 9 (C): H 8.208 8.208 7.882 0.326 RESID 11 (L): HA 4.190 4.190 4.365 -0.175 RESID 11 (L): H 7.840 7.840 8.292 -0.452 RESID 12 (F): HA 4.671 4.671 4.561 0.110 RESID 12 (F): H 7.871 7.871 8.224 -0.353 RESID 13 (G): H 8.188 8.188 8.384 -0.196 RESID 14 (K): HA 4.395 4.395 4.299 0.096 RESID 14 (K): H 8.190 8.190 7.785 0.405 RESID 15 (G): H 8.472 8.472 8.526 -0.054 N HA C CA CB H RESID 3 (R): ----- -0.241 ----- ----- ----- 0.205 RESID 4 (G): ----- ----- ----- ----- ----- 0.099 RESID 5 (W): ----- -1.425 ----- ----- ----- 0.049 RESID 6 (K): ----- -0.682 ----- ----- ----- -0.090 RESID 7 (R): ----- -0.217 ----- ----- ----- -0.035 RESID 8 (K): ----- -0.062 ----- ----- ----- -0.349 RESID 9 (C): ----- 0.019 ----- ----- ----- 0.326 RESID 11 (L): ----- -0.175 ----- ----- ----- -0.452 RESID 12 (F): ----- 0.110 ----- ----- ----- -0.353 RESID 13 (G): ----- ----- ----- ----- ----- -0.196 RESID 14 (K): ----- 0.096 ----- ----- ----- 0.405 RESID 15 (G): ----- ----- ----- ----- ----- -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 16 Average Difference: 0.199 +/- 0.385 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: 0.256 ppm Count: 13 Average Difference: 0.022 +/- 0.266 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.710 -0.323 RESID 2 (A): H 8.658 8.658 8.631 0.027 RESID 3 (R): HA 4.292 4.292 4.120 0.172 RESID 3 (R): H 8.368 8.368 8.261 0.107 RESID 4 (G): H 8.413 8.413 7.911 0.502 RESID 5 (W): HA 3.283 3.283 4.743 -1.460 RESID 5 (W): H 7.909 7.909 8.578 -0.669 RESID 6 (K): HA 4.103 4.103 4.758 -0.655 RESID 6 (K): H 7.972 7.972 7.940 0.032 RESID 7 (R): HA 4.229 4.229 4.479 -0.250 RESID 7 (R): H 7.759 7.759 8.002 -0.243 RESID 8 (K): HA 4.332 4.332 4.336 -0.004 RESID 8 (K): H 8.145 8.145 8.562 -0.417 RESID 9 (C): HA 4.821 4.821 4.700 0.121 RESID 9 (C): H 8.208 8.208 7.586 0.622 RESID 11 (L): HA 4.190 4.190 4.252 -0.062 RESID 11 (L): H 7.840 7.840 7.765 0.075 RESID 12 (F): HA 4.671 4.671 4.631 0.040 RESID 12 (F): H 7.871 7.871 7.969 -0.098 RESID 13 (G): H 8.188 8.188 8.027 0.161 RESID 14 (K): HA 4.395 4.395 4.513 -0.118 RESID 14 (K): H 8.190 8.190 8.312 -0.122 RESID 15 (G): H 8.472 8.472 8.186 0.286 N HA C CA CB H RESID 3 (R): ----- 0.172 ----- ----- ----- 0.107 RESID 4 (G): ----- ----- ----- ----- ----- 0.502 RESID 5 (W): ----- -1.460 ----- ----- ----- -0.669 RESID 6 (K): ----- -0.655 ----- ----- ----- 0.032 RESID 7 (R): ----- -0.250 ----- ----- ----- -0.243 RESID 8 (K): ----- -0.004 ----- ----- ----- -0.417 RESID 9 (C): ----- 0.121 ----- ----- ----- 0.622 RESID 11 (L): ----- -0.062 ----- ----- ----- 0.075 RESID 12 (F): ----- 0.040 ----- ----- ----- -0.098 RESID 13 (G): ----- ----- ----- ----- ----- 0.161 RESID 14 (K): ----- -0.118 ----- ----- ----- -0.122 RESID 15 (G): ----- ----- ----- ----- ----- 0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 16 Average Difference: 0.228 +/- 0.381 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: 0.336 ppm Count: 13 Average Difference: -0.020 +/- 0.349 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.488 -0.101 RESID 2 (A): H 8.658 8.658 8.581 0.077 RESID 3 (R): HA 4.292 4.292 4.489 -0.197 RESID 3 (R): H 8.368 8.368 8.089 0.279 RESID 4 (G): H 8.413 8.413 8.329 0.084 RESID 5 (W): HA 3.283 3.283 4.753 -1.470 RESID 5 (W): H 7.909 7.909 7.888 0.021 RESID 6 (K): HA 4.103 4.103 4.708 -0.605 RESID 6 (K): H 7.972 7.972 7.774 0.198 RESID 7 (R): HA 4.229 4.229 4.428 -0.199 RESID 7 (R): H 7.759 7.759 8.076 -0.317 RESID 8 (K): HA 4.332 4.332 4.434 -0.102 RESID 8 (K): H 8.145 8.145 8.373 -0.228 RESID 9 (C): HA 4.821 4.821 4.567 0.254 RESID 9 (C): H 8.208 8.208 7.826 0.382 RESID 11 (L): HA 4.190 4.190 4.236 -0.046 RESID 11 (L): H 7.840 7.840 7.755 0.085 RESID 12 (F): HA 4.671 4.671 4.498 0.173 RESID 12 (F): H 7.871 7.871 7.980 -0.109 RESID 13 (G): H 8.188 8.188 7.712 0.476 RESID 14 (K): HA 4.395 4.395 4.413 -0.018 RESID 14 (K): H 8.190 8.190 8.239 -0.049 RESID 15 (G): H 8.472 8.472 8.036 0.436 N HA C CA CB H RESID 3 (R): ----- -0.197 ----- ----- ----- 0.279 RESID 4 (G): ----- ----- ----- ----- ----- 0.084 RESID 5 (W): ----- -1.470 ----- ----- ----- 0.021 RESID 6 (K): ----- -0.605 ----- ----- ----- 0.198 RESID 7 (R): ----- -0.199 ----- ----- ----- -0.317 RESID 8 (K): ----- -0.102 ----- ----- ----- -0.228 RESID 9 (C): ----- 0.254 ----- ----- ----- 0.382 RESID 11 (L): ----- -0.046 ----- ----- ----- 0.085 RESID 12 (F): ----- 0.173 ----- ----- ----- -0.109 RESID 13 (G): ----- ----- ----- ----- ----- 0.476 RESID 14 (K): ----- -0.018 ----- ----- ----- -0.049 RESID 15 (G): ----- ----- ----- ----- ----- 0.436 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 16 Average Difference: 0.167 +/- 0.393 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: 0.258 ppm Count: 13 Average Difference: -0.103 +/- 0.247 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.758 -0.371 RESID 2 (A): H 8.658 8.658 8.451 0.207 RESID 3 (R): HA 4.292 4.292 4.176 0.116 RESID 3 (R): H 8.368 8.368 8.252 0.116 RESID 4 (G): H 8.413 8.413 7.891 0.522 RESID 5 (W): HA 3.283 3.283 4.751 -1.468 RESID 5 (W): H 7.909 7.909 7.964 -0.055 RESID 6 (K): HA 4.103 4.103 4.763 -0.660 RESID 6 (K): H 7.972 7.972 8.068 -0.096 RESID 7 (R): HA 4.229 4.229 4.439 -0.210 RESID 7 (R): H 7.759 7.759 7.931 -0.172 RESID 8 (K): HA 4.332 4.332 4.319 0.013 RESID 8 (K): H 8.145 8.145 8.524 -0.379 RESID 9 (C): HA 4.821 4.821 4.855 -0.034 RESID 9 (C): H 8.208 8.208 8.014 0.194 RESID 11 (L): HA 4.190 4.190 4.444 -0.254 RESID 11 (L): H 7.840 7.840 8.205 -0.365 RESID 12 (F): HA 4.671 4.671 4.762 -0.091 RESID 12 (F): H 7.871 7.871 8.518 -0.647 RESID 13 (G): H 8.188 8.188 8.245 -0.057 RESID 14 (K): HA 4.395 4.395 4.579 -0.184 RESID 14 (K): H 8.190 8.190 7.939 0.251 RESID 15 (G): H 8.472 8.472 7.654 0.818 N HA C CA CB H RESID 3 (R): ----- 0.116 ----- ----- ----- 0.116 RESID 4 (G): ----- ----- ----- ----- ----- 0.522 RESID 5 (W): ----- -1.468 ----- ----- ----- -0.055 RESID 6 (K): ----- -0.660 ----- ----- ----- -0.096 RESID 7 (R): ----- -0.210 ----- ----- ----- -0.172 RESID 8 (K): ----- 0.013 ----- ----- ----- -0.379 RESID 9 (C): ----- -0.034 ----- ----- ----- 0.194 RESID 11 (L): ----- -0.254 ----- ----- ----- -0.365 RESID 12 (F): ----- -0.091 ----- ----- ----- -0.647 RESID 13 (G): ----- ----- ----- ----- ----- -0.057 RESID 14 (K): ----- -0.184 ----- ----- ----- 0.251 RESID 15 (G): ----- ----- ----- ----- ----- 0.818 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 16 Average Difference: 0.215 +/- 0.388 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: 0.376 ppm Count: 13 Average Difference: -0.026 +/- 0.391 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.486 -0.099 RESID 2 (A): H 8.658 8.658 8.504 0.154 RESID 3 (R): HA 4.292 4.292 4.167 0.125 RESID 3 (R): H 8.368 8.368 7.810 0.558 RESID 4 (G): H 8.413 8.413 8.085 0.328 RESID 5 (W): HA 3.283 3.283 4.663 -1.380 RESID 5 (W): H 7.909 7.909 8.737 -0.828 RESID 6 (K): HA 4.103 4.103 4.766 -0.663 RESID 6 (K): H 7.972 7.972 7.980 -0.008 RESID 7 (R): HA 4.229 4.229 4.430 -0.201 RESID 7 (R): H 7.759 7.759 7.833 -0.074 RESID 8 (K): HA 4.332 4.332 4.348 -0.016 RESID 8 (K): H 8.145 8.145 8.513 -0.368 RESID 9 (C): HA 4.821 4.821 4.817 0.004 RESID 9 (C): H 8.208 8.208 7.761 0.447 RESID 11 (L): HA 4.190 4.190 4.252 -0.062 RESID 11 (L): H 7.840 7.840 7.862 -0.022 RESID 12 (F): HA 4.671 4.671 4.661 0.010 RESID 12 (F): H 7.871 7.871 7.948 -0.077 RESID 13 (G): H 8.188 8.188 8.501 -0.313 RESID 14 (K): HA 4.395 4.395 4.494 -0.099 RESID 14 (K): H 8.190 8.190 7.846 0.344 RESID 15 (G): H 8.472 8.472 8.615 -0.143 N HA C CA CB H RESID 3 (R): ----- 0.125 ----- ----- ----- 0.558 RESID 4 (G): ----- ----- ----- ----- ----- 0.328 RESID 5 (W): ----- -1.380 ----- ----- ----- -0.828 RESID 6 (K): ----- -0.663 ----- ----- ----- -0.008 RESID 7 (R): ----- -0.201 ----- ----- ----- -0.074 RESID 8 (K): ----- -0.016 ----- ----- ----- -0.368 RESID 9 (C): ----- 0.004 ----- ----- ----- 0.447 RESID 11 (L): ----- -0.062 ----- ----- ----- -0.022 RESID 12 (F): ----- 0.010 ----- ----- ----- -0.077 RESID 13 (G): ----- ----- ----- ----- ----- -0.313 RESID 14 (K): ----- -0.099 ----- ----- ----- 0.344 RESID 15 (G): ----- ----- ----- ----- ----- -0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 16 Average Difference: 0.201 +/- 0.363 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: 13 Average Difference: 0.000 +/- 0.378 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.750 -0.363 RESID 2 (A): H 8.658 8.658 8.382 0.276 RESID 3 (R): HA 4.292 4.292 4.582 -0.290 RESID 3 (R): H 8.368 8.368 8.490 -0.122 RESID 4 (G): H 8.413 8.413 8.922 -0.509 RESID 5 (W): HA 3.283 3.283 4.860 -1.577 RESID 5 (W): H 7.909 7.909 7.600 0.309 RESID 6 (K): HA 4.103 4.103 4.688 -0.585 RESID 6 (K): H 7.972 7.972 8.318 -0.346 RESID 7 (R): HA 4.229 4.229 4.362 -0.133 RESID 7 (R): H 7.759 7.759 8.071 -0.312 RESID 8 (K): HA 4.332 4.332 4.427 -0.095 RESID 8 (K): H 8.145 8.145 8.431 -0.286 RESID 9 (C): HA 4.821 4.821 4.725 0.096 RESID 9 (C): H 8.208 8.208 7.787 0.421 RESID 11 (L): HA 4.190 4.190 4.367 -0.177 RESID 11 (L): H 7.840 7.840 8.295 -0.455 RESID 12 (F): HA 4.671 4.671 4.733 -0.062 RESID 12 (F): H 7.871 7.871 8.495 -0.624 RESID 13 (G): H 8.188 8.188 8.098 0.090 RESID 14 (K): HA 4.395 4.395 4.254 0.141 RESID 14 (K): H 8.190 8.190 8.220 -0.030 RESID 15 (G): H 8.472 8.472 8.455 0.017 N HA C CA CB H RESID 3 (R): ----- -0.290 ----- ----- ----- -0.122 RESID 4 (G): ----- ----- ----- ----- ----- -0.509 RESID 5 (W): ----- -1.577 ----- ----- ----- 0.309 RESID 6 (K): ----- -0.585 ----- ----- ----- -0.346 RESID 7 (R): ----- -0.133 ----- ----- ----- -0.312 RESID 8 (K): ----- -0.095 ----- ----- ----- -0.286 RESID 9 (C): ----- 0.096 ----- ----- ----- 0.421 RESID 11 (L): ----- -0.177 ----- ----- ----- -0.455 RESID 12 (F): ----- -0.062 ----- ----- ----- -0.624 RESID 13 (G): ----- ----- ----- ----- ----- 0.090 RESID 14 (K): ----- 0.141 ----- ----- ----- -0.030 RESID 15 (G): ----- ----- ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 16 Average Difference: 0.225 +/- 0.411 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: 0.343 ppm Count: 13 Average Difference: 0.121 +/- 0.334 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.960 -0.573 RESID 2 (A): H 8.658 8.658 8.411 0.247 RESID 3 (R): HA 4.292 4.292 4.448 -0.156 RESID 3 (R): H 8.368 8.368 8.632 -0.264 RESID 4 (G): H 8.413 8.413 8.548 -0.135 RESID 5 (W): HA 3.283 3.283 4.955 -1.672 RESID 5 (W): H 7.909 7.909 7.738 0.171 RESID 6 (K): HA 4.103 4.103 4.727 -0.624 RESID 6 (K): H 7.972 7.972 8.153 -0.181 RESID 7 (R): HA 4.229 4.229 4.345 -0.116 RESID 7 (R): H 7.759 7.759 8.247 -0.488 RESID 8 (K): HA 4.332 4.332 4.423 -0.091 RESID 8 (K): H 8.145 8.145 8.442 -0.297 RESID 9 (C): HA 4.821 4.821 4.741 0.080 RESID 9 (C): H 8.208 8.208 7.822 0.386 RESID 11 (L): HA 4.190 4.190 4.361 -0.171 RESID 11 (L): H 7.840 7.840 8.308 -0.468 RESID 12 (F): HA 4.671 4.671 4.522 0.149 RESID 12 (F): H 7.871 7.871 8.366 -0.495 RESID 13 (G): H 8.188 8.188 7.970 0.218 RESID 14 (K): HA 4.395 4.395 4.266 0.129 RESID 14 (K): H 8.190 8.190 8.369 -0.179 RESID 15 (G): H 8.472 8.472 8.284 0.188 N HA C CA CB H RESID 3 (R): ----- -0.156 ----- ----- ----- -0.264 RESID 4 (G): ----- ----- ----- ----- ----- -0.135 RESID 5 (W): ----- -1.672 ----- ----- ----- 0.171 RESID 6 (K): ----- -0.624 ----- ----- ----- -0.181 RESID 7 (R): ----- -0.116 ----- ----- ----- -0.488 RESID 8 (K): ----- -0.091 ----- ----- ----- -0.297 RESID 9 (C): ----- 0.080 ----- ----- ----- 0.386 RESID 11 (L): ----- -0.171 ----- ----- ----- -0.468 RESID 12 (F): ----- 0.149 ----- ----- ----- -0.495 RESID 13 (G): ----- ----- ----- ----- ----- 0.218 RESID 14 (K): ----- 0.129 ----- ----- ----- -0.179 RESID 15 (G): ----- ----- ----- ----- ----- 0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 16 Average Difference: 0.167 +/- 0.466 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: 0.312 ppm Count: 13 Average Difference: 0.100 +/- 0.308 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.637 -0.250 RESID 2 (A): H 8.658 8.658 8.455 0.203 RESID 3 (R): HA 4.292 4.292 4.583 -0.291 RESID 3 (R): H 8.368 8.368 7.932 0.436 RESID 4 (G): H 8.413 8.413 8.796 -0.383 RESID 5 (W): HA 3.283 3.283 4.911 -1.628 RESID 5 (W): H 7.909 7.909 7.678 0.231 RESID 6 (K): HA 4.103 4.103 4.723 -0.620 RESID 6 (K): H 7.972 7.972 8.179 -0.207 RESID 7 (R): HA 4.229 4.229 4.416 -0.187 RESID 7 (R): H 7.759 7.759 8.112 -0.353 RESID 8 (K): HA 4.332 4.332 4.447 -0.115 RESID 8 (K): H 8.145 8.145 8.504 -0.359 RESID 9 (C): HA 4.821 4.821 4.734 0.087 RESID 9 (C): H 8.208 8.208 7.823 0.385 RESID 11 (L): HA 4.190 4.190 4.350 -0.160 RESID 11 (L): H 7.840 7.840 8.269 -0.429 RESID 12 (F): HA 4.671 4.671 4.564 0.107 RESID 12 (F): H 7.871 7.871 8.301 -0.430 RESID 13 (G): H 8.188 8.188 8.190 -0.002 RESID 14 (K): HA 4.395 4.395 4.468 -0.073 RESID 14 (K): H 8.190 8.190 8.285 -0.095 RESID 15 (G): H 8.472 8.472 8.368 0.104 N HA C CA CB H RESID 3 (R): ----- -0.291 ----- ----- ----- 0.436 RESID 4 (G): ----- ----- ----- ----- ----- -0.383 RESID 5 (W): ----- -1.628 ----- ----- ----- 0.231 RESID 6 (K): ----- -0.620 ----- ----- ----- -0.207 RESID 7 (R): ----- -0.187 ----- ----- ----- -0.353 RESID 8 (K): ----- -0.115 ----- ----- ----- -0.359 RESID 9 (C): ----- 0.087 ----- ----- ----- 0.385 RESID 11 (L): ----- -0.160 ----- ----- ----- -0.429 RESID 12 (F): ----- 0.107 ----- ----- ----- -0.430 RESID 13 (G): ----- ----- ----- ----- ----- -0.002 RESID 14 (K): ----- -0.073 ----- ----- ----- -0.095 RESID 15 (G): ----- ----- ----- ----- ----- 0.104 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 16 Average Difference: 0.245 +/- 0.433 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: 0.312 ppm Count: 13 Average Difference: 0.069 +/- 0.317 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.509 -0.122 RESID 2 (A): H 8.658 8.658 8.492 0.166 RESID 3 (R): HA 4.292 4.292 4.212 0.080 RESID 3 (R): H 8.368 8.368 7.937 0.431 RESID 4 (G): H 8.413 8.413 8.665 -0.252 RESID 5 (W): HA 3.283 3.283 4.824 -1.541 RESID 5 (W): H 7.909 7.909 7.771 0.138 RESID 6 (K): HA 4.103 4.103 4.618 -0.515 RESID 6 (K): H 7.972 7.972 8.195 -0.223 RESID 7 (R): HA 4.229 4.229 4.406 -0.177 RESID 7 (R): H 7.759 7.759 8.087 -0.328 RESID 8 (K): HA 4.332 4.332 4.336 -0.004 RESID 8 (K): H 8.145 8.145 8.554 -0.409 RESID 9 (C): HA 4.821 4.821 4.712 0.109 RESID 9 (C): H 8.208 8.208 7.758 0.450 RESID 11 (L): HA 4.190 4.190 4.217 -0.027 RESID 11 (L): H 7.840 7.840 8.053 -0.213 RESID 12 (F): HA 4.671 4.671 4.808 -0.137 RESID 12 (F): H 7.871 7.871 8.010 -0.139 RESID 13 (G): H 8.188 8.188 7.582 0.606 RESID 14 (K): HA 4.395 4.395 4.360 0.035 RESID 14 (K): H 8.190 8.190 8.088 0.102 RESID 15 (G): H 8.472 8.472 8.459 0.013 N HA C CA CB H RESID 3 (R): ----- 0.080 ----- ----- ----- 0.431 RESID 4 (G): ----- ----- ----- ----- ----- -0.252 RESID 5 (W): ----- -1.541 ----- ----- ----- 0.138 RESID 6 (K): ----- -0.515 ----- ----- ----- -0.223 RESID 7 (R): ----- -0.177 ----- ----- ----- -0.328 RESID 8 (K): ----- -0.004 ----- ----- ----- -0.409 RESID 9 (C): ----- 0.109 ----- ----- ----- 0.450 RESID 11 (L): ----- -0.027 ----- ----- ----- -0.213 RESID 12 (F): ----- -0.137 ----- ----- ----- -0.139 RESID 13 (G): ----- ----- ----- ----- ----- 0.606 RESID 14 (K): ----- 0.035 ----- ----- ----- 0.102 RESID 15 (G): ----- ----- ----- ----- ----- 0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 16 Average Difference: 0.205 +/- 0.390 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: 0.312 ppm Count: 13 Average Difference: -0.026 +/- 0.324 ppm