For BMRB entry 19557: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.167 0.145 RESID 3 (C): HA 4.705 4.705 4.606 0.099 RESID 3 (C): H 7.987 7.987 8.596 -0.609 RESID 4 (D): HA 4.755 4.755 4.827 -0.072 RESID 4 (D): H 9.311 9.311 8.334 0.977 RESID 5 (D): HA 4.455 4.455 4.360 0.095 RESID 5 (D): H 8.710 8.710 8.555 0.155 RESID 6 (K): HA 4.609 4.609 4.276 0.333 RESID 6 (K): H 8.652 8.652 8.489 0.163 RESID 7 (C): HA 4.483 4.483 4.446 0.037 RESID 7 (C): H 7.698 7.698 7.767 -0.069 RESID 8 (G): H 8.756 8.756 7.585 1.171 RESID 9 (C): HA 4.416 4.416 4.592 -0.176 RESID 9 (C): H 8.516 8.516 7.247 1.269 RESID 10 (A): HA 4.144 4.144 4.384 -0.240 RESID 10 (A): H 8.503 8.503 8.099 0.404 RESID 11 (V): HA 4.232 4.232 4.366 -0.134 RESID 11 (V): H 7.998 7.998 8.369 -0.371 RESID 12 (P): HA 4.746 4.746 4.472 0.274 RESID 13 (C): HA 4.558 4.558 4.696 -0.138 RESID 13 (C): H 8.505 8.505 8.614 -0.109 RESID 14 (P): HA 4.541 4.541 4.579 -0.038 RESID 15 (G): H 8.816 8.816 8.124 0.692 RESID 16 (G): H 8.392 8.392 7.970 0.422 RESID 17 (T): HA 4.285 4.285 4.044 0.241 RESID 18 (G): H 8.328 8.328 7.817 0.511 RESID 19 (C): HA 4.319 4.319 5.054 -0.735 RESID 19 (C): H 7.270 7.270 7.789 -0.519 RESID 20 (R): HA 4.390 4.390 4.424 -0.034 RESID 20 (R): H 8.235 8.235 7.863 0.372 RESID 21 (C): HA 4.426 4.426 4.984 -0.558 RESID 21 (C): H 8.472 8.472 8.254 0.218 RESID 22 (T): HA 4.280 4.280 4.541 -0.261 RESID 22 (T): H 7.885 7.885 7.808 0.077 RESID 24 (A): HA 4.333 4.333 4.333 0.000 RESID 24 (A): H 8.028 8.028 8.050 -0.022 RESID 25 (R): HA 4.356 4.356 4.432 -0.076 RESID 25 (R): H 7.983 7.983 8.782 -0.799 RESID 30 (A): HA 4.287 4.287 4.063 0.224 RESID 30 (A): H 8.295 8.295 8.597 -0.302 N HA C CA CB H RESID 3 (C): ----- 0.099 ----- ----- ----- -0.609 RESID 4 (D): ----- -0.072 ----- ----- ----- 0.977 RESID 5 (D): ----- 0.095 ----- ----- ----- 0.155 RESID 6 (K): ----- 0.333 ----- ----- ----- 0.163 RESID 7 (C): ----- 0.037 ----- ----- ----- -0.069 RESID 8 (G): ----- ----- ----- ----- ----- 1.171 RESID 9 (C): ----- -0.176 ----- ----- ----- 1.269 RESID 10 (A): ----- -0.240 ----- ----- ----- 0.404 RESID 11 (V): ----- -0.134 ----- ----- ----- -0.371 RESID 12 (P): ----- 0.274 ----- ----- ----- ----- RESID 13 (C): ----- -0.138 ----- ----- ----- -0.109 RESID 14 (P): ----- -0.038 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.692 RESID 16 (G): ----- ----- ----- ----- ----- 0.422 RESID 17 (T): ----- 0.241 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.511 RESID 19 (C): ----- -0.735 ----- ----- ----- -0.519 RESID 20 (R): ----- -0.034 ----- ----- ----- 0.372 RESID 21 (C): ----- -0.558 ----- ----- ----- 0.218 RESID 22 (T): ----- -0.261 ----- ----- ----- 0.077 RESID 24 (A): ----- 0.000 ----- ----- ----- -0.022 RESID 25 (R): ----- -0.076 ----- ----- ----- -0.799 RESID 30 (A): ----- 0.224 ----- ----- ----- -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 29 Average Difference: 0.007 +/- 0.317 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: 0.569 ppm Count: 21 Average Difference: -0.180 +/- 0.553 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 7.935 0.377 RESID 3 (C): HA 4.705 4.705 4.773 -0.068 RESID 3 (C): H 7.987 7.987 8.332 -0.345 RESID 4 (D): HA 4.755 4.755 4.781 -0.026 RESID 4 (D): H 9.311 9.311 8.410 0.901 RESID 5 (D): HA 4.455 4.455 4.364 0.091 RESID 5 (D): H 8.710 8.710 8.672 0.038 RESID 6 (K): HA 4.609 4.609 4.268 0.341 RESID 6 (K): H 8.652 8.652 8.176 0.476 RESID 7 (C): HA 4.483 4.483 4.499 -0.016 RESID 7 (C): H 7.698 7.698 7.885 -0.187 RESID 8 (G): H 8.756 8.756 7.973 0.783 RESID 9 (C): HA 4.416 4.416 4.498 -0.082 RESID 9 (C): H 8.516 8.516 7.509 1.007 RESID 10 (A): HA 4.144 4.144 4.247 -0.103 RESID 10 (A): H 8.503 8.503 7.955 0.548 RESID 11 (V): HA 4.232 4.232 4.392 -0.160 RESID 11 (V): H 7.998 7.998 8.330 -0.332 RESID 12 (P): HA 4.746 4.746 4.503 0.243 RESID 13 (C): HA 4.558 4.558 4.672 -0.114 RESID 13 (C): H 8.505 8.505 8.406 0.099 RESID 14 (P): HA 4.541 4.541 4.560 -0.019 RESID 15 (G): H 8.816 8.816 7.685 1.131 RESID 16 (G): H 8.392 8.392 7.869 0.523 RESID 17 (T): HA 4.285 4.285 4.079 0.206 RESID 18 (G): H 8.328 8.328 7.909 0.419 RESID 19 (C): HA 4.319 4.319 4.810 -0.491 RESID 19 (C): H 7.270 7.270 7.796 -0.526 RESID 20 (R): HA 4.390 4.390 4.388 0.002 RESID 20 (R): H 8.235 8.235 8.232 0.003 RESID 21 (C): HA 4.426 4.426 5.210 -0.784 RESID 21 (C): H 8.472 8.472 8.621 -0.149 RESID 22 (T): HA 4.280 4.280 4.317 -0.037 RESID 22 (T): H 7.885 7.885 7.896 -0.011 RESID 24 (A): HA 4.333 4.333 4.536 -0.203 RESID 24 (A): H 8.028 8.028 8.045 -0.017 RESID 25 (R): HA 4.356 4.356 4.313 0.043 RESID 25 (R): H 7.983 7.983 8.687 -0.704 RESID 30 (A): HA 4.287 4.287 4.503 -0.216 RESID 30 (A): H 8.295 8.295 8.675 -0.380 N HA C CA CB H RESID 3 (C): ----- -0.068 ----- ----- ----- -0.345 RESID 4 (D): ----- -0.026 ----- ----- ----- 0.901 RESID 5 (D): ----- 0.091 ----- ----- ----- 0.038 RESID 6 (K): ----- 0.341 ----- ----- ----- 0.476 RESID 7 (C): ----- -0.016 ----- ----- ----- -0.187 RESID 8 (G): ----- ----- ----- ----- ----- 0.783 RESID 9 (C): ----- -0.082 ----- ----- ----- 1.007 RESID 10 (A): ----- -0.103 ----- ----- ----- 0.548 RESID 11 (V): ----- -0.160 ----- ----- ----- -0.332 RESID 12 (P): ----- 0.243 ----- ----- ----- ----- RESID 13 (C): ----- -0.114 ----- ----- ----- 0.099 RESID 14 (P): ----- -0.019 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.131 RESID 16 (G): ----- ----- ----- ----- ----- 0.523 RESID 17 (T): ----- 0.206 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.419 RESID 19 (C): ----- -0.491 ----- ----- ----- -0.526 RESID 20 (R): ----- 0.002 ----- ----- ----- 0.003 RESID 21 (C): ----- -0.784 ----- ----- ----- -0.149 RESID 22 (T): ----- -0.037 ----- ----- ----- -0.011 RESID 24 (A): ----- -0.203 ----- ----- ----- -0.017 RESID 25 (R): ----- 0.043 ----- ----- ----- -0.704 RESID 30 (A): ----- -0.216 ----- ----- ----- -0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 29 Average Difference: 0.016 +/- 0.296 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: 0.537 ppm Count: 21 Average Difference: -0.174 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.345 -0.033 RESID 3 (C): HA 4.705 4.705 4.386 0.319 RESID 3 (C): H 7.987 7.987 8.308 -0.321 RESID 4 (D): HA 4.755 4.755 4.716 0.039 RESID 4 (D): H 9.311 9.311 8.184 1.127 RESID 5 (D): HA 4.455 4.455 4.475 -0.020 RESID 5 (D): H 8.710 8.710 8.650 0.060 RESID 6 (K): HA 4.609 4.609 4.284 0.325 RESID 6 (K): H 8.652 8.652 7.952 0.700 RESID 7 (C): HA 4.483 4.483 4.499 -0.016 RESID 7 (C): H 7.698 7.698 7.683 0.015 RESID 8 (G): H 8.756 8.756 7.537 1.219 RESID 9 (C): HA 4.416 4.416 4.567 -0.151 RESID 9 (C): H 8.516 8.516 7.472 1.044 RESID 10 (A): HA 4.144 4.144 4.260 -0.116 RESID 10 (A): H 8.503 8.503 8.275 0.228 RESID 11 (V): HA 4.232 4.232 4.356 -0.124 RESID 11 (V): H 7.998 7.998 8.188 -0.190 RESID 12 (P): HA 4.746 4.746 4.437 0.309 RESID 13 (C): HA 4.558 4.558 4.688 -0.130 RESID 13 (C): H 8.505 8.505 8.640 -0.135 RESID 14 (P): HA 4.541 4.541 4.505 0.035 RESID 15 (G): H 8.816 8.816 7.958 0.858 RESID 16 (G): H 8.392 8.392 7.682 0.710 RESID 17 (T): HA 4.285 4.285 4.059 0.226 RESID 18 (G): H 8.328 8.328 8.624 -0.296 RESID 19 (C): HA 4.319 4.319 4.726 -0.407 RESID 19 (C): H 7.270 7.270 8.077 -0.807 RESID 20 (R): HA 4.390 4.390 4.333 0.057 RESID 20 (R): H 8.235 8.235 7.944 0.291 RESID 21 (C): HA 4.426 4.426 4.630 -0.204 RESID 21 (C): H 8.472 8.472 8.668 -0.196 RESID 22 (T): HA 4.280 4.280 4.140 0.140 RESID 22 (T): H 7.885 7.885 7.757 0.128 RESID 24 (A): HA 4.333 4.333 4.157 0.176 RESID 24 (A): H 8.028 8.028 8.194 -0.166 RESID 25 (R): HA 4.356 4.356 4.248 0.108 RESID 25 (R): H 7.983 7.983 8.337 -0.354 RESID 30 (A): HA 4.287 4.287 4.544 -0.257 RESID 30 (A): H 8.295 8.295 8.097 0.198 N HA C CA CB H RESID 3 (C): ----- 0.319 ----- ----- ----- -0.321 RESID 4 (D): ----- 0.039 ----- ----- ----- 1.127 RESID 5 (D): ----- -0.020 ----- ----- ----- 0.060 RESID 6 (K): ----- 0.325 ----- ----- ----- 0.700 RESID 7 (C): ----- -0.016 ----- ----- ----- 0.015 RESID 8 (G): ----- ----- ----- ----- ----- 1.219 RESID 9 (C): ----- -0.151 ----- ----- ----- 1.044 RESID 10 (A): ----- -0.116 ----- ----- ----- 0.228 RESID 11 (V): ----- -0.124 ----- ----- ----- -0.190 RESID 12 (P): ----- 0.309 ----- ----- ----- ----- RESID 13 (C): ----- -0.130 ----- ----- ----- -0.135 RESID 14 (P): ----- 0.035 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.858 RESID 16 (G): ----- ----- ----- ----- ----- 0.710 RESID 17 (T): ----- 0.226 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.296 RESID 19 (C): ----- -0.407 ----- ----- ----- -0.807 RESID 20 (R): ----- 0.057 ----- ----- ----- 0.291 RESID 21 (C): ----- -0.204 ----- ----- ----- -0.196 RESID 22 (T): ----- 0.140 ----- ----- ----- 0.128 RESID 24 (A): ----- 0.176 ----- ----- ----- -0.166 RESID 25 (R): ----- 0.108 ----- ----- ----- -0.354 RESID 30 (A): ----- -0.257 ----- ----- ----- 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 29 Average Difference: -0.079 +/- 0.264 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: 0.572 ppm Count: 21 Average Difference: -0.194 +/- 0.551 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.274 0.038 RESID 3 (C): HA 4.705 4.705 4.871 -0.166 RESID 3 (C): H 7.987 7.987 8.488 -0.501 RESID 4 (D): HA 4.755 4.755 4.827 -0.072 RESID 4 (D): H 9.311 9.311 8.124 1.187 RESID 5 (D): HA 4.455 4.455 4.527 -0.072 RESID 5 (D): H 8.710 8.710 8.557 0.153 RESID 6 (K): HA 4.609 4.609 4.253 0.356 RESID 6 (K): H 8.652 8.652 8.079 0.573 RESID 7 (C): HA 4.483 4.483 4.564 -0.081 RESID 7 (C): H 7.698 7.698 7.745 -0.047 RESID 8 (G): H 8.756 8.756 7.656 1.100 RESID 9 (C): HA 4.416 4.416 4.773 -0.357 RESID 9 (C): H 8.516 8.516 7.400 1.116 RESID 10 (A): HA 4.144 4.144 4.272 -0.128 RESID 10 (A): H 8.503 8.503 7.970 0.533 RESID 11 (V): HA 4.232 4.232 4.447 -0.215 RESID 11 (V): H 7.998 7.998 8.280 -0.282 RESID 12 (P): HA 4.746 4.746 4.442 0.304 RESID 13 (C): HA 4.558 4.558 4.671 -0.113 RESID 13 (C): H 8.505 8.505 8.446 0.059 RESID 14 (P): HA 4.541 4.541 4.505 0.036 RESID 15 (G): H 8.816 8.816 7.989 0.827 RESID 16 (G): H 8.392 8.392 8.053 0.339 RESID 17 (T): HA 4.285 4.285 4.147 0.138 RESID 18 (G): H 8.328 8.328 7.961 0.367 RESID 19 (C): HA 4.319 4.319 4.906 -0.587 RESID 19 (C): H 7.270 7.270 7.895 -0.625 RESID 20 (R): HA 4.390 4.390 4.378 0.012 RESID 20 (R): H 8.235 8.235 7.963 0.272 RESID 21 (C): HA 4.426 4.426 4.861 -0.435 RESID 21 (C): H 8.472 8.472 8.393 0.080 RESID 22 (T): HA 4.280 4.280 4.417 -0.137 RESID 22 (T): H 7.885 7.885 7.858 0.027 RESID 24 (A): HA 4.333 4.333 4.678 -0.345 RESID 24 (A): H 8.028 8.028 7.563 0.465 RESID 25 (R): HA 4.356 4.356 4.279 0.077 RESID 25 (R): H 7.983 7.983 8.606 -0.623 RESID 30 (A): HA 4.287 4.287 4.247 0.040 RESID 30 (A): H 8.295 8.295 8.538 -0.243 N HA C CA CB H RESID 3 (C): ----- -0.166 ----- ----- ----- -0.501 RESID 4 (D): ----- -0.072 ----- ----- ----- 1.187 RESID 5 (D): ----- -0.072 ----- ----- ----- 0.153 RESID 6 (K): ----- 0.356 ----- ----- ----- 0.573 RESID 7 (C): ----- -0.081 ----- ----- ----- -0.047 RESID 8 (G): ----- ----- ----- ----- ----- 1.100 RESID 9 (C): ----- -0.357 ----- ----- ----- 1.116 RESID 10 (A): ----- -0.128 ----- ----- ----- 0.533 RESID 11 (V): ----- -0.215 ----- ----- ----- -0.282 RESID 12 (P): ----- 0.304 ----- ----- ----- ----- RESID 13 (C): ----- -0.113 ----- ----- ----- 0.059 RESID 14 (P): ----- 0.036 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.827 RESID 16 (G): ----- ----- ----- ----- ----- 0.339 RESID 17 (T): ----- 0.138 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.367 RESID 19 (C): ----- -0.587 ----- ----- ----- -0.625 RESID 20 (R): ----- 0.012 ----- ----- ----- 0.272 RESID 21 (C): ----- -0.435 ----- ----- ----- 0.080 RESID 22 (T): ----- -0.137 ----- ----- ----- 0.027 RESID 24 (A): ----- -0.345 ----- ----- ----- 0.465 RESID 25 (R): ----- 0.077 ----- ----- ----- -0.623 RESID 30 (A): ----- 0.040 ----- ----- ----- -0.243 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 29 Average Difference: -0.018 +/- 0.312 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: 0.573 ppm Count: 21 Average Difference: -0.229 +/- 0.539 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.103 0.209 RESID 3 (C): HA 4.705 4.705 4.714 -0.009 RESID 3 (C): H 7.987 7.987 8.553 -0.566 RESID 4 (D): HA 4.755 4.755 4.812 -0.057 RESID 4 (D): H 9.311 9.311 8.339 0.972 RESID 5 (D): HA 4.455 4.455 4.409 0.046 RESID 5 (D): H 8.710 8.710 8.582 0.128 RESID 6 (K): HA 4.609 4.609 4.100 0.509 RESID 6 (K): H 8.652 8.652 8.169 0.483 RESID 7 (C): HA 4.483 4.483 4.510 -0.027 RESID 7 (C): H 7.698 7.698 7.719 -0.021 RESID 8 (G): H 8.756 8.756 7.550 1.206 RESID 9 (C): HA 4.416 4.416 4.639 -0.223 RESID 9 (C): H 8.516 8.516 7.404 1.112 RESID 10 (A): HA 4.144 4.144 4.358 -0.214 RESID 10 (A): H 8.503 8.503 8.250 0.253 RESID 11 (V): HA 4.232 4.232 4.380 -0.148 RESID 11 (V): H 7.998 7.998 8.371 -0.373 RESID 12 (P): HA 4.746 4.746 4.512 0.234 RESID 13 (C): HA 4.558 4.558 4.665 -0.107 RESID 13 (C): H 8.505 8.505 8.568 -0.063 RESID 14 (P): HA 4.541 4.541 4.596 -0.055 RESID 15 (G): H 8.816 8.816 7.425 1.391 RESID 16 (G): H 8.392 8.392 8.347 0.045 RESID 17 (T): HA 4.285 4.285 4.136 0.149 RESID 18 (G): H 8.328 8.328 7.749 0.579 RESID 19 (C): HA 4.319 4.319 4.932 -0.613 RESID 19 (C): H 7.270 7.270 7.524 -0.254 RESID 20 (R): HA 4.390 4.390 4.224 0.166 RESID 20 (R): H 8.235 8.235 8.069 0.166 RESID 21 (C): HA 4.426 4.426 4.685 -0.259 RESID 21 (C): H 8.472 8.472 8.483 -0.011 RESID 22 (T): HA 4.280 4.280 4.500 -0.220 RESID 22 (T): H 7.885 7.885 7.828 0.057 RESID 24 (A): HA 4.333 4.333 4.412 -0.079 RESID 24 (A): H 8.028 8.028 8.112 -0.084 RESID 25 (R): HA 4.356 4.356 3.969 0.387 RESID 25 (R): H 7.983 7.983 8.465 -0.482 RESID 30 (A): HA 4.287 4.287 4.526 -0.239 RESID 30 (A): H 8.295 8.295 8.105 0.190 N HA C CA CB H RESID 3 (C): ----- -0.009 ----- ----- ----- -0.566 RESID 4 (D): ----- -0.057 ----- ----- ----- 0.972 RESID 5 (D): ----- 0.046 ----- ----- ----- 0.128 RESID 6 (K): ----- 0.509 ----- ----- ----- 0.483 RESID 7 (C): ----- -0.027 ----- ----- ----- -0.021 RESID 8 (G): ----- ----- ----- ----- ----- 1.206 RESID 9 (C): ----- -0.223 ----- ----- ----- 1.112 RESID 10 (A): ----- -0.214 ----- ----- ----- 0.253 RESID 11 (V): ----- -0.148 ----- ----- ----- -0.373 RESID 12 (P): ----- 0.234 ----- ----- ----- ----- RESID 13 (C): ----- -0.107 ----- ----- ----- -0.063 RESID 14 (P): ----- -0.055 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.391 RESID 16 (G): ----- ----- ----- ----- ----- 0.045 RESID 17 (T): ----- 0.149 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.579 RESID 19 (C): ----- -0.613 ----- ----- ----- -0.254 RESID 20 (R): ----- 0.166 ----- ----- ----- 0.166 RESID 21 (C): ----- -0.259 ----- ----- ----- -0.011 RESID 22 (T): ----- -0.220 ----- ----- ----- 0.057 RESID 24 (A): ----- -0.079 ----- ----- ----- -0.084 RESID 25 (R): ----- 0.387 ----- ----- ----- -0.482 RESID 30 (A): ----- -0.239 ----- ----- ----- 0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 29 Average Difference: -0.032 +/- 0.303 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: 0.582 ppm Count: 21 Average Difference: -0.235 +/- 0.545 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.153 0.159 RESID 3 (C): HA 4.705 4.705 4.599 0.106 RESID 3 (C): H 7.987 7.987 8.058 -0.071 RESID 4 (D): HA 4.755 4.755 4.742 0.013 RESID 4 (D): H 9.311 9.311 8.495 0.816 RESID 5 (D): HA 4.455 4.455 4.458 -0.003 RESID 5 (D): H 8.710 8.710 8.595 0.115 RESID 6 (K): HA 4.609 4.609 4.060 0.549 RESID 6 (K): H 8.652 8.652 7.949 0.703 RESID 7 (C): HA 4.483 4.483 4.361 0.122 RESID 7 (C): H 7.698 7.698 7.781 -0.083 RESID 8 (G): H 8.756 8.756 7.907 0.849 RESID 9 (C): HA 4.416 4.416 4.595 -0.179 RESID 9 (C): H 8.516 8.516 7.670 0.846 RESID 10 (A): HA 4.144 4.144 4.306 -0.163 RESID 10 (A): H 8.503 8.503 8.360 0.143 RESID 11 (V): HA 4.232 4.232 4.367 -0.135 RESID 11 (V): H 7.998 7.998 8.250 -0.252 RESID 12 (P): HA 4.746 4.746 4.598 0.148 RESID 13 (C): HA 4.558 4.558 4.679 -0.121 RESID 13 (C): H 8.505 8.505 8.341 0.164 RESID 14 (P): HA 4.541 4.541 4.380 0.161 RESID 15 (G): H 8.816 8.816 7.988 0.828 RESID 16 (G): H 8.392 8.392 7.622 0.770 RESID 17 (T): HA 4.285 4.285 4.085 0.200 RESID 18 (G): H 8.328 8.328 7.925 0.403 RESID 19 (C): HA 4.319 4.319 4.695 -0.376 RESID 19 (C): H 7.270 7.270 7.618 -0.348 RESID 20 (R): HA 4.390 4.390 4.410 -0.020 RESID 20 (R): H 8.235 8.235 8.950 -0.715 RESID 21 (C): HA 4.426 4.426 4.838 -0.412 RESID 21 (C): H 8.472 8.472 7.644 0.828 RESID 22 (T): HA 4.280 4.280 4.451 -0.171 RESID 22 (T): H 7.885 7.885 7.631 0.254 RESID 24 (A): HA 4.333 4.333 4.612 -0.279 RESID 24 (A): H 8.028 8.028 7.586 0.442 RESID 25 (R): HA 4.356 4.356 4.541 -0.185 RESID 25 (R): H 7.983 7.983 8.621 -0.638 RESID 30 (A): HA 4.287 4.287 4.495 -0.208 RESID 30 (A): H 8.295 8.295 7.725 0.570 N HA C CA CB H RESID 3 (C): ----- 0.106 ----- ----- ----- -0.071 RESID 4 (D): ----- 0.013 ----- ----- ----- 0.816 RESID 5 (D): ----- -0.003 ----- ----- ----- 0.115 RESID 6 (K): ----- 0.549 ----- ----- ----- 0.703 RESID 7 (C): ----- 0.122 ----- ----- ----- -0.083 RESID 8 (G): ----- ----- ----- ----- ----- 0.849 RESID 9 (C): ----- -0.179 ----- ----- ----- 0.846 RESID 10 (A): ----- -0.163 ----- ----- ----- 0.143 RESID 11 (V): ----- -0.135 ----- ----- ----- -0.252 RESID 12 (P): ----- 0.148 ----- ----- ----- ----- RESID 13 (C): ----- -0.121 ----- ----- ----- 0.164 RESID 14 (P): ----- 0.161 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.828 RESID 16 (G): ----- ----- ----- ----- ----- 0.770 RESID 17 (T): ----- 0.200 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.403 RESID 19 (C): ----- -0.376 ----- ----- ----- -0.348 RESID 20 (R): ----- -0.020 ----- ----- ----- -0.715 RESID 21 (C): ----- -0.412 ----- ----- ----- 0.828 RESID 22 (T): ----- -0.171 ----- ----- ----- 0.254 RESID 24 (A): ----- -0.279 ----- ----- ----- 0.442 RESID 25 (R): ----- -0.185 ----- ----- ----- -0.638 RESID 30 (A): ----- -0.208 ----- ----- ----- 0.570 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 29 Average Difference: -0.015 +/- 0.290 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: 0.557 ppm Count: 21 Average Difference: -0.275 +/- 0.496 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.298 0.014 RESID 3 (C): HA 4.705 4.705 4.648 0.057 RESID 3 (C): H 7.987 7.987 7.912 0.075 RESID 4 (D): HA 4.755 4.755 4.682 0.073 RESID 4 (D): H 9.311 9.311 8.034 1.277 RESID 5 (D): HA 4.455 4.455 4.446 0.009 RESID 5 (D): H 8.710 8.710 8.565 0.145 RESID 6 (K): HA 4.609 4.609 4.149 0.460 RESID 6 (K): H 8.652 8.652 8.239 0.413 RESID 7 (C): HA 4.483 4.483 4.473 0.010 RESID 7 (C): H 7.698 7.698 7.799 -0.101 RESID 8 (G): H 8.756 8.756 7.516 1.240 RESID 9 (C): HA 4.416 4.416 4.634 -0.218 RESID 9 (C): H 8.516 8.516 7.314 1.202 RESID 10 (A): HA 4.144 4.144 4.246 -0.102 RESID 10 (A): H 8.503 8.503 7.979 0.524 RESID 11 (V): HA 4.232 4.232 4.414 -0.182 RESID 11 (V): H 7.998 7.998 8.159 -0.161 RESID 12 (P): HA 4.746 4.746 4.447 0.299 RESID 13 (C): HA 4.558 4.558 4.719 -0.161 RESID 13 (C): H 8.505 8.505 8.594 -0.089 RESID 14 (P): HA 4.541 4.541 4.600 -0.059 RESID 15 (G): H 8.816 8.816 7.687 1.129 RESID 16 (G): H 8.392 8.392 7.961 0.431 RESID 17 (T): HA 4.285 4.285 4.037 0.248 RESID 18 (G): H 8.328 8.328 7.903 0.425 RESID 19 (C): HA 4.319 4.319 4.929 -0.610 RESID 19 (C): H 7.270 7.270 7.803 -0.533 RESID 20 (R): HA 4.390 4.390 4.313 0.077 RESID 20 (R): H 8.235 8.235 8.348 -0.113 RESID 21 (C): HA 4.426 4.426 4.736 -0.310 RESID 21 (C): H 8.472 8.472 8.416 0.056 RESID 22 (T): HA 4.280 4.280 4.211 0.069 RESID 22 (T): H 7.885 7.885 8.003 -0.118 RESID 24 (A): HA 4.333 4.333 4.285 0.048 RESID 24 (A): H 8.028 8.028 7.587 0.441 RESID 25 (R): HA 4.356 4.356 4.248 0.108 RESID 25 (R): H 7.983 7.983 8.567 -0.584 RESID 30 (A): HA 4.287 4.287 4.542 -0.255 RESID 30 (A): H 8.295 8.295 8.291 0.004 N HA C CA CB H RESID 3 (C): ----- 0.057 ----- ----- ----- 0.075 RESID 4 (D): ----- 0.073 ----- ----- ----- 1.277 RESID 5 (D): ----- 0.009 ----- ----- ----- 0.145 RESID 6 (K): ----- 0.460 ----- ----- ----- 0.413 RESID 7 (C): ----- 0.010 ----- ----- ----- -0.101 RESID 8 (G): ----- ----- ----- ----- ----- 1.240 RESID 9 (C): ----- -0.218 ----- ----- ----- 1.202 RESID 10 (A): ----- -0.102 ----- ----- ----- 0.524 RESID 11 (V): ----- -0.182 ----- ----- ----- -0.161 RESID 12 (P): ----- 0.299 ----- ----- ----- ----- RESID 13 (C): ----- -0.161 ----- ----- ----- -0.089 RESID 14 (P): ----- -0.059 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.129 RESID 16 (G): ----- ----- ----- ----- ----- 0.431 RESID 17 (T): ----- 0.248 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.425 RESID 19 (C): ----- -0.610 ----- ----- ----- -0.533 RESID 20 (R): ----- 0.077 ----- ----- ----- -0.113 RESID 21 (C): ----- -0.310 ----- ----- ----- 0.056 RESID 22 (T): ----- 0.069 ----- ----- ----- -0.118 RESID 24 (A): ----- 0.048 ----- ----- ----- 0.441 RESID 25 (R): ----- 0.108 ----- ----- ----- -0.584 RESID 30 (A): ----- -0.255 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 29 Average Difference: -0.023 +/- 0.291 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: 0.602 ppm Count: 21 Average Difference: -0.270 +/- 0.552 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.304 0.008 RESID 3 (C): HA 4.705 4.705 4.769 -0.064 RESID 3 (C): H 7.987 7.987 8.359 -0.372 RESID 4 (D): HA 4.755 4.755 4.779 -0.024 RESID 4 (D): H 9.311 9.311 8.029 1.282 RESID 5 (D): HA 4.455 4.455 4.433 0.022 RESID 5 (D): H 8.710 8.710 8.588 0.122 RESID 6 (K): HA 4.609 4.609 4.356 0.253 RESID 6 (K): H 8.652 8.652 8.841 -0.189 RESID 7 (C): HA 4.483 4.483 4.292 0.191 RESID 7 (C): H 7.698 7.698 7.682 0.016 RESID 8 (G): H 8.756 8.756 7.653 1.103 RESID 9 (C): HA 4.416 4.416 4.674 -0.258 RESID 9 (C): H 8.516 8.516 7.432 1.084 RESID 10 (A): HA 4.144 4.144 4.356 -0.212 RESID 10 (A): H 8.503 8.503 8.547 -0.044 RESID 11 (V): HA 4.232 4.232 4.300 -0.068 RESID 11 (V): H 7.998 7.998 8.325 -0.327 RESID 12 (P): HA 4.746 4.746 4.537 0.209 RESID 13 (C): HA 4.558 4.558 4.623 -0.065 RESID 13 (C): H 8.505 8.505 8.512 -0.007 RESID 14 (P): HA 4.541 4.541 4.391 0.150 RESID 15 (G): H 8.816 8.816 8.042 0.774 RESID 16 (G): H 8.392 8.392 7.994 0.398 RESID 17 (T): HA 4.285 4.285 4.206 0.079 RESID 18 (G): H 8.328 8.328 8.541 -0.213 RESID 19 (C): HA 4.319 4.319 4.719 -0.400 RESID 19 (C): H 7.270 7.270 7.818 -0.548 RESID 20 (R): HA 4.390 4.390 4.289 0.101 RESID 20 (R): H 8.235 8.235 8.072 0.163 RESID 21 (C): HA 4.426 4.426 4.599 -0.173 RESID 21 (C): H 8.472 8.472 8.711 -0.239 RESID 22 (T): HA 4.280 4.280 4.169 0.111 RESID 22 (T): H 7.885 7.885 8.106 -0.221 RESID 24 (A): HA 4.333 4.333 4.096 0.237 RESID 24 (A): H 8.028 8.028 8.006 0.022 RESID 25 (R): HA 4.356 4.356 4.384 -0.028 RESID 25 (R): H 7.983 7.983 8.441 -0.458 RESID 30 (A): HA 4.287 4.287 3.947 0.340 RESID 30 (A): H 8.295 8.295 8.440 -0.145 N HA C CA CB H RESID 3 (C): ----- -0.064 ----- ----- ----- -0.372 RESID 4 (D): ----- -0.024 ----- ----- ----- 1.282 RESID 5 (D): ----- 0.022 ----- ----- ----- 0.122 RESID 6 (K): ----- 0.253 ----- ----- ----- -0.189 RESID 7 (C): ----- 0.191 ----- ----- ----- 0.016 RESID 8 (G): ----- ----- ----- ----- ----- 1.103 RESID 9 (C): ----- -0.258 ----- ----- ----- 1.084 RESID 10 (A): ----- -0.212 ----- ----- ----- -0.044 RESID 11 (V): ----- -0.068 ----- ----- ----- -0.327 RESID 12 (P): ----- 0.209 ----- ----- ----- ----- RESID 13 (C): ----- -0.065 ----- ----- ----- -0.007 RESID 14 (P): ----- 0.150 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.774 RESID 16 (G): ----- ----- ----- ----- ----- 0.398 RESID 17 (T): ----- 0.079 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.213 RESID 19 (C): ----- -0.400 ----- ----- ----- -0.548 RESID 20 (R): ----- 0.101 ----- ----- ----- 0.163 RESID 21 (C): ----- -0.173 ----- ----- ----- -0.239 RESID 22 (T): ----- 0.111 ----- ----- ----- -0.221 RESID 24 (A): ----- 0.237 ----- ----- ----- 0.022 RESID 25 (R): ----- -0.028 ----- ----- ----- -0.458 RESID 30 (A): ----- 0.340 ----- ----- ----- -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: 0.258 ppm Count: 29 Average Difference: -0.055 +/- 0.257 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: 0.526 ppm Count: 21 Average Difference: -0.105 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 7.959 0.353 RESID 3 (C): HA 4.705 4.705 4.909 -0.204 RESID 3 (C): H 7.987 7.987 8.260 -0.273 RESID 4 (D): HA 4.755 4.755 4.725 0.030 RESID 4 (D): H 9.311 9.311 8.249 1.062 RESID 5 (D): HA 4.455 4.455 4.354 0.101 RESID 5 (D): H 8.710 8.710 8.579 0.131 RESID 6 (K): HA 4.609 4.609 4.381 0.228 RESID 6 (K): H 8.652 8.652 8.667 -0.015 RESID 7 (C): HA 4.483 4.483 4.564 -0.081 RESID 7 (C): H 7.698 7.698 7.831 -0.133 RESID 8 (G): H 8.756 8.756 7.864 0.892 RESID 9 (C): HA 4.416 4.416 4.830 -0.414 RESID 9 (C): H 8.516 8.516 7.218 1.298 RESID 10 (A): HA 4.144 4.144 4.317 -0.173 RESID 10 (A): H 8.503 8.503 7.982 0.521 RESID 11 (V): HA 4.232 4.232 4.433 -0.201 RESID 11 (V): H 7.998 7.998 8.322 -0.324 RESID 12 (P): HA 4.746 4.746 4.545 0.201 RESID 13 (C): HA 4.558 4.558 4.710 -0.152 RESID 13 (C): H 8.505 8.505 8.426 0.079 RESID 14 (P): HA 4.541 4.541 4.501 0.040 RESID 15 (G): H 8.816 8.816 8.241 0.575 RESID 16 (G): H 8.392 8.392 7.891 0.501 RESID 17 (T): HA 4.285 4.285 4.196 0.089 RESID 18 (G): H 8.328 8.328 8.018 0.310 RESID 19 (C): HA 4.319 4.319 4.829 -0.510 RESID 19 (C): H 7.270 7.270 7.864 -0.594 RESID 20 (R): HA 4.390 4.390 4.286 0.104 RESID 20 (R): H 8.235 8.235 7.843 0.392 RESID 21 (C): HA 4.426 4.426 4.735 -0.309 RESID 21 (C): H 8.472 8.472 8.609 -0.137 RESID 22 (T): HA 4.280 4.280 4.368 -0.088 RESID 22 (T): H 7.885 7.885 7.649 0.236 RESID 24 (A): HA 4.333 4.333 4.534 -0.201 RESID 24 (A): H 8.028 8.028 7.072 0.956 RESID 25 (R): HA 4.356 4.356 4.477 -0.121 RESID 25 (R): H 7.983 7.983 8.474 -0.491 RESID 30 (A): HA 4.287 4.287 5.039 -0.752 RESID 30 (A): H 8.295 8.295 7.900 0.395 N HA C CA CB H RESID 3 (C): ----- -0.204 ----- ----- ----- -0.273 RESID 4 (D): ----- 0.030 ----- ----- ----- 1.062 RESID 5 (D): ----- 0.101 ----- ----- ----- 0.131 RESID 6 (K): ----- 0.228 ----- ----- ----- -0.015 RESID 7 (C): ----- -0.081 ----- ----- ----- -0.133 RESID 8 (G): ----- ----- ----- ----- ----- 0.892 RESID 9 (C): ----- -0.414 ----- ----- ----- 1.298 RESID 10 (A): ----- -0.173 ----- ----- ----- 0.521 RESID 11 (V): ----- -0.201 ----- ----- ----- -0.324 RESID 12 (P): ----- 0.201 ----- ----- ----- ----- RESID 13 (C): ----- -0.152 ----- ----- ----- 0.079 RESID 14 (P): ----- 0.040 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.575 RESID 16 (G): ----- ----- ----- ----- ----- 0.501 RESID 17 (T): ----- 0.089 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.310 RESID 19 (C): ----- -0.510 ----- ----- ----- -0.594 RESID 20 (R): ----- 0.104 ----- ----- ----- 0.392 RESID 21 (C): ----- -0.309 ----- ----- ----- -0.137 RESID 22 (T): ----- -0.088 ----- ----- ----- 0.236 RESID 24 (A): ----- -0.201 ----- ----- ----- 0.956 RESID 25 (R): ----- -0.121 ----- ----- ----- -0.491 RESID 30 (A): ----- -0.752 ----- ----- ----- 0.395 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 29 Average Difference: 0.048 +/- 0.315 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: 0.569 ppm Count: 21 Average Difference: -0.273 +/- 0.511 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.133 0.179 RESID 3 (C): HA 4.705 4.705 4.686 0.019 RESID 3 (C): H 7.987 7.987 8.533 -0.546 RESID 4 (D): HA 4.755 4.755 4.849 -0.094 RESID 4 (D): H 9.311 9.311 8.393 0.918 RESID 5 (D): HA 4.455 4.455 4.426 0.029 RESID 5 (D): H 8.710 8.710 8.516 0.194 RESID 6 (K): HA 4.609 4.609 4.151 0.458 RESID 6 (K): H 8.652 8.652 8.437 0.215 RESID 7 (C): HA 4.483 4.483 4.336 0.147 RESID 7 (C): H 7.698 7.698 7.698 0.000 RESID 8 (G): H 8.756 8.756 7.839 0.917 RESID 9 (C): HA 4.416 4.416 4.470 -0.054 RESID 9 (C): H 8.516 8.516 7.407 1.109 RESID 10 (A): HA 4.144 4.144 4.275 -0.131 RESID 10 (A): H 8.503 8.503 8.137 0.366 RESID 11 (V): HA 4.232 4.232 4.445 -0.213 RESID 11 (V): H 7.998 7.998 8.231 -0.233 RESID 12 (P): HA 4.746 4.746 4.471 0.275 RESID 13 (C): HA 4.558 4.558 4.609 -0.051 RESID 13 (C): H 8.505 8.505 8.451 0.054 RESID 14 (P): HA 4.541 4.541 4.453 0.088 RESID 15 (G): H 8.816 8.816 7.952 0.864 RESID 16 (G): H 8.392 8.392 7.941 0.451 RESID 17 (T): HA 4.285 4.285 4.061 0.224 RESID 18 (G): H 8.328 8.328 7.882 0.446 RESID 19 (C): HA 4.319 4.319 4.760 -0.441 RESID 19 (C): H 7.270 7.270 7.782 -0.512 RESID 20 (R): HA 4.390 4.390 4.323 0.067 RESID 20 (R): H 8.235 8.235 8.621 -0.386 RESID 21 (C): HA 4.426 4.426 4.679 -0.253 RESID 21 (C): H 8.472 8.472 8.549 -0.077 RESID 22 (T): HA 4.280 4.280 4.277 0.003 RESID 22 (T): H 7.885 7.885 7.865 0.020 RESID 24 (A): HA 4.333 4.333 4.595 -0.262 RESID 24 (A): H 8.028 8.028 7.066 0.962 RESID 25 (R): HA 4.356 4.356 4.298 0.058 RESID 25 (R): H 7.983 7.983 8.662 -0.679 RESID 30 (A): HA 4.287 4.287 4.416 -0.129 RESID 30 (A): H 8.295 8.295 7.648 0.647 N HA C CA CB H RESID 3 (C): ----- 0.019 ----- ----- ----- -0.546 RESID 4 (D): ----- -0.094 ----- ----- ----- 0.918 RESID 5 (D): ----- 0.029 ----- ----- ----- 0.194 RESID 6 (K): ----- 0.458 ----- ----- ----- 0.215 RESID 7 (C): ----- 0.147 ----- ----- ----- 0.000 RESID 8 (G): ----- ----- ----- ----- ----- 0.917 RESID 9 (C): ----- -0.054 ----- ----- ----- 1.109 RESID 10 (A): ----- -0.131 ----- ----- ----- 0.366 RESID 11 (V): ----- -0.213 ----- ----- ----- -0.233 RESID 12 (P): ----- 0.275 ----- ----- ----- ----- RESID 13 (C): ----- -0.051 ----- ----- ----- 0.054 RESID 14 (P): ----- 0.088 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.864 RESID 16 (G): ----- ----- ----- ----- ----- 0.451 RESID 17 (T): ----- 0.224 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.446 RESID 19 (C): ----- -0.441 ----- ----- ----- -0.512 RESID 20 (R): ----- 0.067 ----- ----- ----- -0.386 RESID 21 (C): ----- -0.253 ----- ----- ----- -0.077 RESID 22 (T): ----- 0.003 ----- ----- ----- 0.020 RESID 24 (A): ----- -0.262 ----- ----- ----- 0.962 RESID 25 (R): ----- 0.058 ----- ----- ----- -0.679 RESID 30 (A): ----- -0.129 ----- ----- ----- 0.647 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 29 Average Difference: -0.002 +/- 0.274 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: 0.573 ppm Count: 21 Average Difference: -0.234 +/- 0.536 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.061 0.251 RESID 3 (C): HA 4.705 4.705 4.641 0.064 RESID 3 (C): H 7.987 7.987 8.251 -0.264 RESID 4 (D): HA 4.755 4.755 4.603 0.152 RESID 4 (D): H 9.311 9.311 7.732 1.579 RESID 5 (D): HA 4.455 4.455 4.354 0.101 RESID 5 (D): H 8.710 8.710 8.602 0.108 RESID 6 (K): HA 4.609 4.609 4.275 0.334 RESID 6 (K): H 8.652 8.652 8.717 -0.065 RESID 7 (C): HA 4.483 4.483 4.442 0.041 RESID 7 (C): H 7.698 7.698 7.959 -0.261 RESID 8 (G): H 8.756 8.756 7.773 0.983 RESID 9 (C): HA 4.416 4.416 4.718 -0.302 RESID 9 (C): H 8.516 8.516 7.298 1.218 RESID 10 (A): HA 4.144 4.144 4.321 -0.177 RESID 10 (A): H 8.503 8.503 8.223 0.280 RESID 11 (V): HA 4.232 4.232 4.351 -0.119 RESID 11 (V): H 7.998 7.998 8.268 -0.270 RESID 12 (P): HA 4.746 4.746 4.507 0.239 RESID 13 (C): HA 4.558 4.558 4.690 -0.132 RESID 13 (C): H 8.505 8.505 8.386 0.119 RESID 14 (P): HA 4.541 4.541 4.573 -0.032 RESID 15 (G): H 8.816 8.816 7.349 1.467 RESID 16 (G): H 8.392 8.392 8.397 -0.005 RESID 17 (T): HA 4.285 4.285 4.164 0.121 RESID 18 (G): H 8.328 8.328 7.809 0.519 RESID 19 (C): HA 4.319 4.319 4.816 -0.497 RESID 19 (C): H 7.270 7.270 7.553 -0.283 RESID 20 (R): HA 4.390 4.390 4.308 0.082 RESID 20 (R): H 8.235 8.235 8.436 -0.201 RESID 21 (C): HA 4.426 4.426 4.833 -0.407 RESID 21 (C): H 8.472 8.472 8.749 -0.277 RESID 22 (T): HA 4.280 4.280 4.439 -0.159 RESID 22 (T): H 7.885 7.885 8.146 -0.261 RESID 24 (A): HA 4.333 4.333 4.600 -0.267 RESID 24 (A): H 8.028 8.028 7.583 0.445 RESID 25 (R): HA 4.356 4.356 4.362 -0.006 RESID 25 (R): H 7.983 7.983 8.551 -0.568 RESID 30 (A): HA 4.287 4.287 4.382 -0.095 RESID 30 (A): H 8.295 8.295 8.545 -0.250 N HA C CA CB H RESID 3 (C): ----- 0.064 ----- ----- ----- -0.264 RESID 4 (D): ----- 0.152 ----- ----- ----- 1.579 RESID 5 (D): ----- 0.101 ----- ----- ----- 0.108 RESID 6 (K): ----- 0.334 ----- ----- ----- -0.065 RESID 7 (C): ----- 0.041 ----- ----- ----- -0.261 RESID 8 (G): ----- ----- ----- ----- ----- 0.983 RESID 9 (C): ----- -0.302 ----- ----- ----- 1.218 RESID 10 (A): ----- -0.177 ----- ----- ----- 0.280 RESID 11 (V): ----- -0.119 ----- ----- ----- -0.270 RESID 12 (P): ----- 0.239 ----- ----- ----- ----- RESID 13 (C): ----- -0.132 ----- ----- ----- 0.119 RESID 14 (P): ----- -0.032 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.467 RESID 16 (G): ----- ----- ----- ----- ----- -0.005 RESID 17 (T): ----- 0.121 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.519 RESID 19 (C): ----- -0.497 ----- ----- ----- -0.283 RESID 20 (R): ----- 0.082 ----- ----- ----- -0.201 RESID 21 (C): ----- -0.407 ----- ----- ----- -0.277 RESID 22 (T): ----- -0.159 ----- ----- ----- -0.261 RESID 24 (A): ----- -0.267 ----- ----- ----- 0.445 RESID 25 (R): ----- -0.006 ----- ----- ----- -0.568 RESID 30 (A): ----- -0.095 ----- ----- ----- -0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 29 Average Difference: -0.037 +/- 0.300 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: 0.640 ppm Count: 21 Average Difference: -0.203 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.047 0.265 RESID 3 (C): HA 4.705 4.705 4.621 0.084 RESID 3 (C): H 7.987 7.987 8.062 -0.075 RESID 4 (D): HA 4.755 4.755 4.648 0.107 RESID 4 (D): H 9.311 9.311 7.938 1.373 RESID 5 (D): HA 4.455 4.455 4.472 -0.017 RESID 5 (D): H 8.710 8.710 8.625 0.085 RESID 6 (K): HA 4.609 4.609 4.300 0.309 RESID 6 (K): H 8.652 8.652 7.964 0.688 RESID 7 (C): HA 4.483 4.483 4.701 -0.218 RESID 7 (C): H 7.698 7.698 7.779 -0.081 RESID 8 (G): H 8.756 8.756 7.836 0.920 RESID 9 (C): HA 4.416 4.416 4.643 -0.227 RESID 9 (C): H 8.516 8.516 7.470 1.046 RESID 10 (A): HA 4.144 4.144 4.381 -0.237 RESID 10 (A): H 8.503 8.503 7.987 0.516 RESID 11 (V): HA 4.232 4.232 4.324 -0.092 RESID 11 (V): H 7.998 7.998 8.372 -0.374 RESID 12 (P): HA 4.746 4.746 4.488 0.258 RESID 13 (C): HA 4.558 4.558 4.665 -0.107 RESID 13 (C): H 8.505 8.505 8.643 -0.138 RESID 14 (P): HA 4.541 4.541 4.547 -0.006 RESID 15 (G): H 8.816 8.816 8.036 0.780 RESID 16 (G): H 8.392 8.392 7.749 0.643 RESID 17 (T): HA 4.285 4.285 4.089 0.196 RESID 18 (G): H 8.328 8.328 7.995 0.333 RESID 19 (C): HA 4.319 4.319 4.830 -0.511 RESID 19 (C): H 7.270 7.270 8.157 -0.887 RESID 20 (R): HA 4.390 4.390 4.270 0.120 RESID 20 (R): H 8.235 8.235 8.078 0.157 RESID 21 (C): HA 4.426 4.426 4.685 -0.259 RESID 21 (C): H 8.472 8.472 8.427 0.045 RESID 22 (T): HA 4.280 4.280 4.128 0.152 RESID 22 (T): H 7.885 7.885 7.973 -0.088 RESID 24 (A): HA 4.333 4.333 4.330 0.003 RESID 24 (A): H 8.028 8.028 7.800 0.228 RESID 25 (R): HA 4.356 4.356 4.417 -0.061 RESID 25 (R): H 7.983 7.983 8.310 -0.327 RESID 30 (A): HA 4.287 4.287 4.549 -0.262 RESID 30 (A): H 8.295 8.295 7.823 0.472 N HA C CA CB H RESID 3 (C): ----- 0.084 ----- ----- ----- -0.075 RESID 4 (D): ----- 0.107 ----- ----- ----- 1.373 RESID 5 (D): ----- -0.017 ----- ----- ----- 0.085 RESID 6 (K): ----- 0.309 ----- ----- ----- 0.688 RESID 7 (C): ----- -0.218 ----- ----- ----- -0.081 RESID 8 (G): ----- ----- ----- ----- ----- 0.920 RESID 9 (C): ----- -0.227 ----- ----- ----- 1.046 RESID 10 (A): ----- -0.237 ----- ----- ----- 0.516 RESID 11 (V): ----- -0.092 ----- ----- ----- -0.374 RESID 12 (P): ----- 0.258 ----- ----- ----- ----- RESID 13 (C): ----- -0.107 ----- ----- ----- -0.138 RESID 14 (P): ----- -0.006 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.780 RESID 16 (G): ----- ----- ----- ----- ----- 0.643 RESID 17 (T): ----- 0.196 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.333 RESID 19 (C): ----- -0.511 ----- ----- ----- -0.887 RESID 20 (R): ----- 0.120 ----- ----- ----- 0.157 RESID 21 (C): ----- -0.259 ----- ----- ----- 0.045 RESID 22 (T): ----- 0.152 ----- ----- ----- -0.088 RESID 24 (A): ----- 0.003 ----- ----- ----- 0.228 RESID 25 (R): ----- -0.061 ----- ----- ----- -0.327 RESID 30 (A): ----- -0.262 ----- ----- ----- 0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 29 Average Difference: 0.008 +/- 0.281 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: 0.583 ppm Count: 21 Average Difference: -0.266 +/- 0.532 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 7.930 0.382 RESID 3 (C): HA 4.705 4.705 4.875 -0.170 RESID 3 (C): H 7.987 7.987 8.408 -0.421 RESID 4 (D): HA 4.755 4.755 4.883 -0.128 RESID 4 (D): H 9.311 9.311 8.420 0.891 RESID 5 (D): HA 4.455 4.455 4.377 0.078 RESID 5 (D): H 8.710 8.710 8.567 0.143 RESID 6 (K): HA 4.609 4.609 4.213 0.396 RESID 6 (K): H 8.652 8.652 8.233 0.419 RESID 7 (C): HA 4.483 4.483 4.506 -0.023 RESID 7 (C): H 7.698 7.698 7.923 -0.225 RESID 8 (G): H 8.756 8.756 8.074 0.682 RESID 9 (C): HA 4.416 4.416 4.694 -0.278 RESID 9 (C): H 8.516 8.516 7.332 1.184 RESID 10 (A): HA 4.144 4.144 4.321 -0.177 RESID 10 (A): H 8.503 8.503 8.139 0.364 RESID 11 (V): HA 4.232 4.232 4.408 -0.176 RESID 11 (V): H 7.998 7.998 8.215 -0.217 RESID 12 (P): HA 4.746 4.746 4.493 0.253 RESID 13 (C): HA 4.558 4.558 4.643 -0.085 RESID 13 (C): H 8.505 8.505 8.538 -0.033 RESID 14 (P): HA 4.541 4.541 4.554 -0.013 RESID 15 (G): H 8.816 8.816 8.045 0.771 RESID 16 (G): H 8.392 8.392 7.471 0.921 RESID 17 (T): HA 4.285 4.285 4.057 0.228 RESID 18 (G): H 8.328 8.328 7.892 0.436 RESID 19 (C): HA 4.319 4.319 4.787 -0.468 RESID 19 (C): H 7.270 7.270 7.752 -0.482 RESID 20 (R): HA 4.390 4.390 4.320 0.070 RESID 20 (R): H 8.235 8.235 8.753 -0.518 RESID 21 (C): HA 4.426 4.426 4.644 -0.218 RESID 21 (C): H 8.472 8.472 8.413 0.059 RESID 22 (T): HA 4.280 4.280 4.235 0.045 RESID 22 (T): H 7.885 7.885 8.519 -0.634 RESID 24 (A): HA 4.333 4.333 4.235 0.098 RESID 24 (A): H 8.028 8.028 7.806 0.222 RESID 25 (R): HA 4.356 4.356 4.502 -0.146 RESID 25 (R): H 7.983 7.983 8.563 -0.580 RESID 30 (A): HA 4.287 4.287 4.509 -0.222 RESID 30 (A): H 8.295 8.295 8.459 -0.164 N HA C CA CB H RESID 3 (C): ----- -0.170 ----- ----- ----- -0.421 RESID 4 (D): ----- -0.128 ----- ----- ----- 0.891 RESID 5 (D): ----- 0.078 ----- ----- ----- 0.143 RESID 6 (K): ----- 0.396 ----- ----- ----- 0.419 RESID 7 (C): ----- -0.023 ----- ----- ----- -0.225 RESID 8 (G): ----- ----- ----- ----- ----- 0.682 RESID 9 (C): ----- -0.278 ----- ----- ----- 1.184 RESID 10 (A): ----- -0.177 ----- ----- ----- 0.364 RESID 11 (V): ----- -0.176 ----- ----- ----- -0.217 RESID 12 (P): ----- 0.253 ----- ----- ----- ----- RESID 13 (C): ----- -0.085 ----- ----- ----- -0.033 RESID 14 (P): ----- -0.013 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.771 RESID 16 (G): ----- ----- ----- ----- ----- 0.921 RESID 17 (T): ----- 0.228 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.436 RESID 19 (C): ----- -0.468 ----- ----- ----- -0.482 RESID 20 (R): ----- 0.070 ----- ----- ----- -0.518 RESID 21 (C): ----- -0.218 ----- ----- ----- 0.059 RESID 22 (T): ----- 0.045 ----- ----- ----- -0.634 RESID 24 (A): ----- 0.098 ----- ----- ----- 0.222 RESID 25 (R): ----- -0.146 ----- ----- ----- -0.580 RESID 30 (A): ----- -0.222 ----- ----- ----- -0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 29 Average Difference: -0.005 +/- 0.276 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: 0.550 ppm Count: 21 Average Difference: -0.152 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.148 0.164 RESID 3 (C): HA 4.705 4.705 4.835 -0.130 RESID 3 (C): H 7.987 7.987 8.493 -0.506 RESID 4 (D): HA 4.755 4.755 4.770 -0.015 RESID 4 (D): H 9.311 9.311 8.190 1.121 RESID 5 (D): HA 4.455 4.455 4.356 0.099 RESID 5 (D): H 8.710 8.710 8.677 0.033 RESID 6 (K): HA 4.609 4.609 4.214 0.395 RESID 6 (K): H 8.652 8.652 8.379 0.273 RESID 7 (C): HA 4.483 4.483 4.485 -0.002 RESID 7 (C): H 7.698 7.698 7.827 -0.129 RESID 8 (G): H 8.756 8.756 7.902 0.854 RESID 9 (C): HA 4.416 4.416 4.761 -0.345 RESID 9 (C): H 8.516 8.516 7.361 1.155 RESID 10 (A): HA 4.144 4.144 4.462 -0.318 RESID 10 (A): H 8.503 8.503 8.361 0.142 RESID 11 (V): HA 4.232 4.232 4.392 -0.160 RESID 11 (V): H 7.998 7.998 8.360 -0.362 RESID 12 (P): HA 4.746 4.746 4.512 0.234 RESID 13 (C): HA 4.558 4.558 4.744 -0.186 RESID 13 (C): H 8.505 8.505 8.663 -0.158 RESID 14 (P): HA 4.541 4.541 4.361 0.180 RESID 15 (G): H 8.816 8.816 7.984 0.832 RESID 16 (G): H 8.392 8.392 7.933 0.459 RESID 17 (T): HA 4.285 4.285 4.163 0.122 RESID 18 (G): H 8.328 8.328 8.569 -0.241 RESID 19 (C): HA 4.319 4.319 4.962 -0.643 RESID 19 (C): H 7.270 7.270 7.927 -0.657 RESID 20 (R): HA 4.390 4.390 4.081 0.309 RESID 20 (R): H 8.235 8.235 8.487 -0.252 RESID 21 (C): HA 4.426 4.426 4.314 0.112 RESID 21 (C): H 8.472 8.472 8.188 0.284 RESID 22 (T): HA 4.280 4.280 4.149 0.131 RESID 22 (T): H 7.885 7.885 8.038 -0.153 RESID 24 (A): HA 4.333 4.333 4.563 -0.230 RESID 24 (A): H 8.028 8.028 7.920 0.108 RESID 25 (R): HA 4.356 4.356 4.490 -0.134 RESID 25 (R): H 7.983 7.983 8.061 -0.078 RESID 30 (A): HA 4.287 4.287 4.682 -0.395 RESID 30 (A): H 8.295 8.295 7.770 0.525 N HA C CA CB H RESID 3 (C): ----- -0.130 ----- ----- ----- -0.506 RESID 4 (D): ----- -0.015 ----- ----- ----- 1.121 RESID 5 (D): ----- 0.099 ----- ----- ----- 0.033 RESID 6 (K): ----- 0.395 ----- ----- ----- 0.273 RESID 7 (C): ----- -0.002 ----- ----- ----- -0.129 RESID 8 (G): ----- ----- ----- ----- ----- 0.854 RESID 9 (C): ----- -0.345 ----- ----- ----- 1.155 RESID 10 (A): ----- -0.318 ----- ----- ----- 0.142 RESID 11 (V): ----- -0.160 ----- ----- ----- -0.362 RESID 12 (P): ----- 0.234 ----- ----- ----- ----- RESID 13 (C): ----- -0.186 ----- ----- ----- -0.158 RESID 14 (P): ----- 0.180 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.832 RESID 16 (G): ----- ----- ----- ----- ----- 0.459 RESID 17 (T): ----- 0.122 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.241 RESID 19 (C): ----- -0.643 ----- ----- ----- -0.657 RESID 20 (R): ----- 0.309 ----- ----- ----- -0.252 RESID 21 (C): ----- 0.112 ----- ----- ----- 0.284 RESID 22 (T): ----- 0.131 ----- ----- ----- -0.153 RESID 24 (A): ----- -0.230 ----- ----- ----- 0.108 RESID 25 (R): ----- -0.134 ----- ----- ----- -0.078 RESID 30 (A): ----- -0.395 ----- ----- ----- 0.525 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 29 Average Difference: -0.022 +/- 0.316 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: 21 Average Difference: -0.163 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.616 -0.304 RESID 3 (C): HA 4.705 4.705 4.852 -0.147 RESID 3 (C): H 7.987 7.987 8.040 -0.053 RESID 4 (D): HA 4.755 4.755 4.790 -0.035 RESID 4 (D): H 9.311 9.311 7.996 1.315 RESID 5 (D): HA 4.455 4.455 4.518 -0.063 RESID 5 (D): H 8.710 8.710 8.571 0.139 RESID 6 (K): HA 4.609 4.609 4.210 0.399 RESID 6 (K): H 8.652 8.652 7.983 0.669 RESID 7 (C): HA 4.483 4.483 4.458 0.025 RESID 7 (C): H 7.698 7.698 7.670 0.028 RESID 8 (G): H 8.756 8.756 7.712 1.044 RESID 9 (C): HA 4.416 4.416 4.693 -0.277 RESID 9 (C): H 8.516 8.516 7.514 1.002 RESID 10 (A): HA 4.144 4.144 4.399 -0.255 RESID 10 (A): H 8.503 8.503 8.410 0.093 RESID 11 (V): HA 4.232 4.232 4.399 -0.167 RESID 11 (V): H 7.998 7.998 8.177 -0.179 RESID 12 (P): HA 4.746 4.746 4.474 0.272 RESID 13 (C): HA 4.558 4.558 4.672 -0.114 RESID 13 (C): H 8.505 8.505 8.439 0.066 RESID 14 (P): HA 4.541 4.541 4.563 -0.022 RESID 15 (G): H 8.816 8.816 7.358 1.458 RESID 16 (G): H 8.392 8.392 8.287 0.105 RESID 17 (T): HA 4.285 4.285 4.281 0.004 RESID 18 (G): H 8.328 8.328 7.822 0.506 RESID 19 (C): HA 4.319 4.319 4.815 -0.496 RESID 19 (C): H 7.270 7.270 7.558 -0.288 RESID 20 (R): HA 4.390 4.390 4.273 0.117 RESID 20 (R): H 8.235 8.235 8.493 -0.258 RESID 21 (C): HA 4.426 4.426 4.823 -0.397 RESID 21 (C): H 8.472 8.472 8.600 -0.128 RESID 22 (T): HA 4.280 4.280 4.312 -0.032 RESID 22 (T): H 7.885 7.885 8.076 -0.191 RESID 24 (A): HA 4.333 4.333 4.146 0.187 RESID 24 (A): H 8.028 8.028 8.243 -0.215 RESID 25 (R): HA 4.356 4.356 4.463 -0.107 RESID 25 (R): H 7.983 7.983 7.840 0.143 RESID 30 (A): HA 4.287 4.287 4.394 -0.107 RESID 30 (A): H 8.295 8.295 8.529 -0.234 N HA C CA CB H RESID 3 (C): ----- -0.147 ----- ----- ----- -0.053 RESID 4 (D): ----- -0.035 ----- ----- ----- 1.315 RESID 5 (D): ----- -0.063 ----- ----- ----- 0.139 RESID 6 (K): ----- 0.399 ----- ----- ----- 0.669 RESID 7 (C): ----- 0.025 ----- ----- ----- 0.028 RESID 8 (G): ----- ----- ----- ----- ----- 1.044 RESID 9 (C): ----- -0.277 ----- ----- ----- 1.002 RESID 10 (A): ----- -0.255 ----- ----- ----- 0.093 RESID 11 (V): ----- -0.167 ----- ----- ----- -0.179 RESID 12 (P): ----- 0.272 ----- ----- ----- ----- RESID 13 (C): ----- -0.114 ----- ----- ----- 0.066 RESID 14 (P): ----- -0.022 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.458 RESID 16 (G): ----- ----- ----- ----- ----- 0.105 RESID 17 (T): ----- 0.004 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.506 RESID 19 (C): ----- -0.496 ----- ----- ----- -0.288 RESID 20 (R): ----- 0.117 ----- ----- ----- -0.258 RESID 21 (C): ----- -0.397 ----- ----- ----- -0.128 RESID 22 (T): ----- -0.032 ----- ----- ----- -0.191 RESID 24 (A): ----- 0.187 ----- ----- ----- -0.215 RESID 25 (R): ----- -0.107 ----- ----- ----- 0.143 RESID 30 (A): ----- -0.107 ----- ----- ----- -0.234 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 29 Average Difference: -0.049 +/- 0.297 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: 0.583 ppm Count: 21 Average Difference: -0.225 +/- 0.552 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.496 -0.184 RESID 3 (C): HA 4.705 4.705 4.825 -0.120 RESID 3 (C): H 7.987 7.987 8.420 -0.433 RESID 4 (D): HA 4.755 4.755 4.703 0.052 RESID 4 (D): H 9.311 9.311 8.120 1.191 RESID 5 (D): HA 4.455 4.455 4.602 -0.147 RESID 5 (D): H 8.710 8.710 8.550 0.160 RESID 6 (K): HA 4.609 4.609 4.268 0.341 RESID 6 (K): H 8.652 8.652 8.654 -0.002 RESID 7 (C): HA 4.483 4.483 4.338 0.145 RESID 7 (C): H 7.698 7.698 7.674 0.024 RESID 8 (G): H 8.756 8.756 7.982 0.774 RESID 9 (C): HA 4.416 4.416 4.694 -0.278 RESID 9 (C): H 8.516 8.516 7.524 0.992 RESID 10 (A): HA 4.144 4.144 4.348 -0.204 RESID 10 (A): H 8.503 8.503 8.586 -0.083 RESID 11 (V): HA 4.232 4.232 4.352 -0.120 RESID 11 (V): H 7.998 7.998 8.049 -0.051 RESID 12 (P): HA 4.746 4.746 4.495 0.251 RESID 13 (C): HA 4.558 4.558 4.726 -0.168 RESID 13 (C): H 8.505 8.505 8.618 -0.113 RESID 14 (P): HA 4.541 4.541 4.395 0.146 RESID 15 (G): H 8.816 8.816 8.118 0.698 RESID 16 (G): H 8.392 8.392 7.937 0.455 RESID 17 (T): HA 4.285 4.285 4.117 0.168 RESID 18 (G): H 8.328 8.328 7.867 0.461 RESID 19 (C): HA 4.319 4.319 4.844 -0.525 RESID 19 (C): H 7.270 7.270 7.643 -0.373 RESID 20 (R): HA 4.390 4.390 4.337 0.053 RESID 20 (R): H 8.235 8.235 9.060 -0.825 RESID 21 (C): HA 4.426 4.426 4.806 -0.380 RESID 21 (C): H 8.472 8.472 8.696 -0.224 RESID 22 (T): HA 4.280 4.280 4.421 -0.141 RESID 22 (T): H 7.885 7.885 7.979 -0.094 RESID 24 (A): HA 4.333 4.333 4.556 -0.223 RESID 24 (A): H 8.028 8.028 7.409 0.619 RESID 25 (R): HA 4.356 4.356 4.383 -0.027 RESID 25 (R): H 7.983 7.983 8.559 -0.576 RESID 30 (A): HA 4.287 4.287 4.692 -0.405 RESID 30 (A): H 8.295 8.295 7.568 0.727 N HA C CA CB H RESID 3 (C): ----- -0.120 ----- ----- ----- -0.433 RESID 4 (D): ----- 0.052 ----- ----- ----- 1.191 RESID 5 (D): ----- -0.147 ----- ----- ----- 0.160 RESID 6 (K): ----- 0.341 ----- ----- ----- -0.002 RESID 7 (C): ----- 0.145 ----- ----- ----- 0.024 RESID 8 (G): ----- ----- ----- ----- ----- 0.774 RESID 9 (C): ----- -0.278 ----- ----- ----- 0.992 RESID 10 (A): ----- -0.204 ----- ----- ----- -0.083 RESID 11 (V): ----- -0.120 ----- ----- ----- -0.051 RESID 12 (P): ----- 0.251 ----- ----- ----- ----- RESID 13 (C): ----- -0.168 ----- ----- ----- -0.113 RESID 14 (P): ----- 0.146 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.698 RESID 16 (G): ----- ----- ----- ----- ----- 0.455 RESID 17 (T): ----- 0.168 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.461 RESID 19 (C): ----- -0.525 ----- ----- ----- -0.373 RESID 20 (R): ----- 0.053 ----- ----- ----- -0.825 RESID 21 (C): ----- -0.380 ----- ----- ----- -0.224 RESID 22 (T): ----- -0.141 ----- ----- ----- -0.094 RESID 24 (A): ----- -0.223 ----- ----- ----- 0.619 RESID 25 (R): ----- -0.027 ----- ----- ----- -0.576 RESID 30 (A): ----- -0.405 ----- ----- ----- 0.727 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 29 Average Difference: 0.032 +/- 0.295 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: 0.548 ppm Count: 21 Average Difference: -0.150 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.256 0.056 RESID 3 (C): HA 4.705 4.705 4.519 0.186 RESID 3 (C): H 7.987 7.987 8.434 -0.447 RESID 4 (D): HA 4.755 4.755 4.695 0.060 RESID 4 (D): H 9.311 9.311 7.843 1.468 RESID 5 (D): HA 4.455 4.455 4.775 -0.320 RESID 5 (D): H 8.710 8.710 8.565 0.145 RESID 6 (K): HA 4.609 4.609 4.222 0.387 RESID 6 (K): H 8.652 8.652 8.612 0.040 RESID 7 (C): HA 4.483 4.483 4.385 0.098 RESID 7 (C): H 7.698 7.698 7.485 0.213 RESID 8 (G): H 8.756 8.756 7.790 0.966 RESID 9 (C): HA 4.416 4.416 4.745 -0.329 RESID 9 (C): H 8.516 8.516 7.382 1.134 RESID 10 (A): HA 4.144 4.144 4.479 -0.335 RESID 10 (A): H 8.503 8.503 8.061 0.442 RESID 11 (V): HA 4.232 4.232 4.411 -0.179 RESID 11 (V): H 7.998 7.998 7.923 0.075 RESID 12 (P): HA 4.746 4.746 4.447 0.299 RESID 13 (C): HA 4.558 4.558 4.711 -0.153 RESID 13 (C): H 8.505 8.505 8.616 -0.111 RESID 14 (P): HA 4.541 4.541 4.569 -0.028 RESID 15 (G): H 8.816 8.816 8.093 0.723 RESID 16 (G): H 8.392 8.392 7.929 0.463 RESID 17 (T): HA 4.285 4.285 4.124 0.161 RESID 18 (G): H 8.328 8.328 8.504 -0.176 RESID 19 (C): HA 4.319 4.319 4.909 -0.590 RESID 19 (C): H 7.270 7.270 8.015 -0.745 RESID 20 (R): HA 4.390 4.390 4.326 0.064 RESID 20 (R): H 8.235 8.235 8.418 -0.183 RESID 21 (C): HA 4.426 4.426 4.690 -0.264 RESID 21 (C): H 8.472 8.472 8.626 -0.154 RESID 22 (T): HA 4.280 4.280 4.283 -0.003 RESID 22 (T): H 7.885 7.885 8.111 -0.226 RESID 24 (A): HA 4.333 4.333 4.594 -0.261 RESID 24 (A): H 8.028 8.028 7.394 0.634 RESID 25 (R): HA 4.356 4.356 4.376 -0.020 RESID 25 (R): H 7.983 7.983 8.558 -0.575 RESID 30 (A): HA 4.287 4.287 4.580 -0.293 RESID 30 (A): H 8.295 8.295 8.522 -0.227 N HA C CA CB H RESID 3 (C): ----- 0.186 ----- ----- ----- -0.447 RESID 4 (D): ----- 0.060 ----- ----- ----- 1.468 RESID 5 (D): ----- -0.320 ----- ----- ----- 0.145 RESID 6 (K): ----- 0.387 ----- ----- ----- 0.040 RESID 7 (C): ----- 0.098 ----- ----- ----- 0.213 RESID 8 (G): ----- ----- ----- ----- ----- 0.966 RESID 9 (C): ----- -0.329 ----- ----- ----- 1.134 RESID 10 (A): ----- -0.335 ----- ----- ----- 0.442 RESID 11 (V): ----- -0.179 ----- ----- ----- 0.075 RESID 12 (P): ----- 0.299 ----- ----- ----- ----- RESID 13 (C): ----- -0.153 ----- ----- ----- -0.111 RESID 14 (P): ----- -0.028 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.723 RESID 16 (G): ----- ----- ----- ----- ----- 0.463 RESID 17 (T): ----- 0.161 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.176 RESID 19 (C): ----- -0.590 ----- ----- ----- -0.745 RESID 20 (R): ----- 0.064 ----- ----- ----- -0.183 RESID 21 (C): ----- -0.264 ----- ----- ----- -0.154 RESID 22 (T): ----- -0.003 ----- ----- ----- -0.226 RESID 24 (A): ----- -0.261 ----- ----- ----- 0.634 RESID 25 (R): ----- -0.020 ----- ----- ----- -0.575 RESID 30 (A): ----- -0.293 ----- ----- ----- -0.227 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 29 Average Difference: -0.015 +/- 0.305 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: 0.580 ppm Count: 21 Average Difference: -0.167 +/- 0.569 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.060 0.252 RESID 3 (C): HA 4.705 4.705 4.384 0.321 RESID 3 (C): H 7.987 7.987 8.157 -0.170 RESID 4 (D): HA 4.755 4.755 4.678 0.077 RESID 4 (D): H 9.311 9.311 7.916 1.395 RESID 5 (D): HA 4.455 4.455 4.365 0.090 RESID 5 (D): H 8.710 8.710 8.609 0.101 RESID 6 (K): HA 4.609 4.609 4.298 0.311 RESID 6 (K): H 8.652 8.652 8.892 -0.240 RESID 7 (C): HA 4.483 4.483 4.446 0.037 RESID 7 (C): H 7.698 7.698 7.692 0.006 RESID 8 (G): H 8.756 8.756 7.674 1.082 RESID 9 (C): HA 4.416 4.416 4.804 -0.388 RESID 9 (C): H 8.516 8.516 7.357 1.159 RESID 10 (A): HA 4.144 4.144 4.368 -0.224 RESID 10 (A): H 8.503 8.503 8.201 0.302 RESID 11 (V): HA 4.232 4.232 4.379 -0.147 RESID 11 (V): H 7.998 7.998 8.231 -0.233 RESID 12 (P): HA 4.746 4.746 4.492 0.254 RESID 13 (C): HA 4.558 4.558 4.692 -0.134 RESID 13 (C): H 8.505 8.505 8.592 -0.087 RESID 14 (P): HA 4.541 4.541 4.561 -0.020 RESID 15 (G): H 8.816 8.816 7.805 1.011 RESID 16 (G): H 8.392 8.392 7.483 0.909 RESID 17 (T): HA 4.285 4.285 4.054 0.231 RESID 18 (G): H 8.328 8.328 7.877 0.451 RESID 19 (C): HA 4.319 4.319 4.725 -0.406 RESID 19 (C): H 7.270 7.270 7.934 -0.664 RESID 20 (R): HA 4.390 4.390 4.291 0.099 RESID 20 (R): H 8.235 8.235 8.067 0.168 RESID 21 (C): HA 4.426 4.426 4.715 -0.289 RESID 21 (C): H 8.472 8.472 8.725 -0.253 RESID 22 (T): HA 4.280 4.280 4.585 -0.305 RESID 22 (T): H 7.885 7.885 7.756 0.129 RESID 24 (A): HA 4.333 4.333 4.511 -0.178 RESID 24 (A): H 8.028 8.028 8.632 -0.604 RESID 25 (R): HA 4.356 4.356 4.447 -0.092 RESID 25 (R): H 7.983 7.983 8.074 -0.091 RESID 30 (A): HA 4.287 4.287 4.269 0.018 RESID 30 (A): H 8.295 8.295 8.608 -0.313 N HA C CA CB H RESID 3 (C): ----- 0.321 ----- ----- ----- -0.170 RESID 4 (D): ----- 0.077 ----- ----- ----- 1.395 RESID 5 (D): ----- 0.090 ----- ----- ----- 0.101 RESID 6 (K): ----- 0.311 ----- ----- ----- -0.240 RESID 7 (C): ----- 0.037 ----- ----- ----- 0.006 RESID 8 (G): ----- ----- ----- ----- ----- 1.082 RESID 9 (C): ----- -0.388 ----- ----- ----- 1.159 RESID 10 (A): ----- -0.224 ----- ----- ----- 0.302 RESID 11 (V): ----- -0.147 ----- ----- ----- -0.233 RESID 12 (P): ----- 0.254 ----- ----- ----- ----- RESID 13 (C): ----- -0.134 ----- ----- ----- -0.087 RESID 14 (P): ----- -0.020 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.011 RESID 16 (G): ----- ----- ----- ----- ----- 0.909 RESID 17 (T): ----- 0.231 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.451 RESID 19 (C): ----- -0.406 ----- ----- ----- -0.664 RESID 20 (R): ----- 0.099 ----- ----- ----- 0.168 RESID 21 (C): ----- -0.289 ----- ----- ----- -0.253 RESID 22 (T): ----- -0.305 ----- ----- ----- 0.129 RESID 24 (A): ----- -0.178 ----- ----- ----- -0.604 RESID 25 (R): ----- -0.092 ----- ----- ----- -0.091 RESID 30 (A): ----- 0.018 ----- ----- ----- -0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 29 Average Difference: -0.038 +/- 0.283 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: 0.611 ppm Count: 21 Average Difference: -0.205 +/- 0.590 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 7.989 0.323 RESID 3 (C): HA 4.705 4.705 4.776 -0.071 RESID 3 (C): H 7.987 7.987 7.997 -0.010 RESID 4 (D): HA 4.755 4.755 4.810 -0.055 RESID 4 (D): H 9.311 9.311 8.077 1.234 RESID 5 (D): HA 4.455 4.455 4.450 0.005 RESID 5 (D): H 8.710 8.710 8.584 0.126 RESID 6 (K): HA 4.609 4.609 4.236 0.373 RESID 6 (K): H 8.652 8.652 8.751 -0.099 RESID 7 (C): HA 4.483 4.483 4.544 -0.061 RESID 7 (C): H 7.698 7.698 7.570 0.128 RESID 8 (G): H 8.756 8.756 7.918 0.838 RESID 9 (C): HA 4.416 4.416 4.685 -0.269 RESID 9 (C): H 8.516 8.516 7.534 0.982 RESID 10 (A): HA 4.144 4.144 4.312 -0.168 RESID 10 (A): H 8.503 8.503 8.486 0.017 RESID 11 (V): HA 4.232 4.232 4.347 -0.115 RESID 11 (V): H 7.998 7.998 8.171 -0.173 RESID 12 (P): HA 4.746 4.746 4.547 0.199 RESID 13 (C): HA 4.558 4.558 4.573 -0.015 RESID 13 (C): H 8.505 8.505 8.573 -0.068 RESID 14 (P): HA 4.541 4.541 4.366 0.175 RESID 15 (G): H 8.816 8.816 8.255 0.561 RESID 16 (G): H 8.392 8.392 7.820 0.572 RESID 17 (T): HA 4.285 4.285 4.230 0.055 RESID 18 (G): H 8.328 8.328 7.870 0.458 RESID 19 (C): HA 4.319 4.319 4.771 -0.452 RESID 19 (C): H 7.270 7.270 7.576 -0.306 RESID 20 (R): HA 4.390 4.390 4.367 0.023 RESID 20 (R): H 8.235 8.235 8.995 -0.760 RESID 21 (C): HA 4.426 4.426 4.647 -0.221 RESID 21 (C): H 8.472 8.472 8.406 0.066 RESID 22 (T): HA 4.280 4.280 4.253 0.027 RESID 22 (T): H 7.885 7.885 8.117 -0.232 RESID 24 (A): HA 4.333 4.333 4.478 -0.145 RESID 24 (A): H 8.028 8.028 7.502 0.526 RESID 25 (R): HA 4.356 4.356 4.593 -0.237 RESID 25 (R): H 7.983 7.983 8.449 -0.466 RESID 30 (A): HA 4.287 4.287 4.347 -0.060 RESID 30 (A): H 8.295 8.295 8.766 -0.471 N HA C CA CB H RESID 3 (C): ----- -0.071 ----- ----- ----- -0.010 RESID 4 (D): ----- -0.055 ----- ----- ----- 1.234 RESID 5 (D): ----- 0.005 ----- ----- ----- 0.126 RESID 6 (K): ----- 0.373 ----- ----- ----- -0.099 RESID 7 (C): ----- -0.061 ----- ----- ----- 0.128 RESID 8 (G): ----- ----- ----- ----- ----- 0.838 RESID 9 (C): ----- -0.269 ----- ----- ----- 0.982 RESID 10 (A): ----- -0.168 ----- ----- ----- 0.017 RESID 11 (V): ----- -0.115 ----- ----- ----- -0.173 RESID 12 (P): ----- 0.199 ----- ----- ----- ----- RESID 13 (C): ----- -0.015 ----- ----- ----- -0.068 RESID 14 (P): ----- 0.175 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 0.561 RESID 16 (G): ----- ----- ----- ----- ----- 0.572 RESID 17 (T): ----- 0.055 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.458 RESID 19 (C): ----- -0.452 ----- ----- ----- -0.306 RESID 20 (R): ----- 0.023 ----- ----- ----- -0.760 RESID 21 (C): ----- -0.221 ----- ----- ----- 0.066 RESID 22 (T): ----- 0.027 ----- ----- ----- -0.232 RESID 24 (A): ----- -0.145 ----- ----- ----- 0.526 RESID 25 (R): ----- -0.237 ----- ----- ----- -0.466 RESID 30 (A): ----- -0.060 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 29 Average Difference: -0.016 +/- 0.287 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: 0.520 ppm Count: 21 Average Difference: -0.155 +/- 0.508 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.312 8.312 8.258 0.054 RESID 3 (C): HA 4.705 4.705 4.390 0.315 RESID 3 (C): H 7.987 7.987 8.240 -0.253 RESID 4 (D): HA 4.755 4.755 4.675 0.080 RESID 4 (D): H 9.311 9.311 8.142 1.169 RESID 5 (D): HA 4.455 4.455 4.519 -0.064 RESID 5 (D): H 8.710 8.710 8.619 0.091 RESID 6 (K): HA 4.609 4.609 4.132 0.477 RESID 6 (K): H 8.652 8.652 8.067 0.585 RESID 7 (C): HA 4.483 4.483 4.527 -0.045 RESID 7 (C): H 7.698 7.698 7.682 0.016 RESID 8 (G): H 8.756 8.756 7.914 0.842 RESID 9 (C): HA 4.416 4.416 4.662 -0.246 RESID 9 (C): H 8.516 8.516 7.310 1.206 RESID 10 (A): HA 4.144 4.144 4.303 -0.159 RESID 10 (A): H 8.503 8.503 8.497 0.006 RESID 11 (V): HA 4.232 4.232 4.337 -0.105 RESID 11 (V): H 7.998 7.998 8.251 -0.253 RESID 12 (P): HA 4.746 4.746 4.506 0.240 RESID 13 (C): HA 4.558 4.558 4.743 -0.185 RESID 13 (C): H 8.505 8.505 8.621 -0.116 RESID 14 (P): HA 4.541 4.541 4.543 -0.002 RESID 15 (G): H 8.816 8.816 7.642 1.174 RESID 16 (G): H 8.392 8.392 8.656 -0.264 RESID 17 (T): HA 4.285 4.285 4.339 -0.054 RESID 18 (G): H 8.328 8.328 8.740 -0.412 RESID 19 (C): HA 4.319 4.319 4.782 -0.463 RESID 19 (C): H 7.270 7.270 7.689 -0.419 RESID 20 (R): HA 4.390 4.390 4.403 -0.013 RESID 20 (R): H 8.235 8.235 7.953 0.282 RESID 21 (C): HA 4.426 4.426 4.618 -0.192 RESID 21 (C): H 8.472 8.472 8.608 -0.136 RESID 22 (T): HA 4.280 4.280 4.208 0.072 RESID 22 (T): H 7.885 7.885 7.972 -0.087 RESID 24 (A): HA 4.333 4.333 4.294 0.039 RESID 24 (A): H 8.028 8.028 7.338 0.690 RESID 25 (R): HA 4.356 4.356 4.551 -0.195 RESID 25 (R): H 7.983 7.983 7.592 0.391 RESID 30 (A): HA 4.287 4.287 4.685 -0.398 RESID 30 (A): H 8.295 8.295 7.727 0.568 N HA C CA CB H RESID 3 (C): ----- 0.315 ----- ----- ----- -0.253 RESID 4 (D): ----- 0.080 ----- ----- ----- 1.169 RESID 5 (D): ----- -0.064 ----- ----- ----- 0.091 RESID 6 (K): ----- 0.477 ----- ----- ----- 0.585 RESID 7 (C): ----- -0.045 ----- ----- ----- 0.016 RESID 8 (G): ----- ----- ----- ----- ----- 0.842 RESID 9 (C): ----- -0.246 ----- ----- ----- 1.206 RESID 10 (A): ----- -0.159 ----- ----- ----- 0.006 RESID 11 (V): ----- -0.105 ----- ----- ----- -0.253 RESID 12 (P): ----- 0.240 ----- ----- ----- ----- RESID 13 (C): ----- -0.185 ----- ----- ----- -0.116 RESID 14 (P): ----- -0.002 ----- ----- ----- ----- RESID 15 (G): ----- ----- ----- ----- ----- 1.174 RESID 16 (G): ----- ----- ----- ----- ----- -0.264 RESID 17 (T): ----- -0.054 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- -0.412 RESID 19 (C): ----- -0.463 ----- ----- ----- -0.419 RESID 20 (R): ----- -0.013 ----- ----- ----- 0.282 RESID 21 (C): ----- -0.192 ----- ----- ----- -0.136 RESID 22 (T): ----- 0.072 ----- ----- ----- -0.087 RESID 24 (A): ----- 0.039 ----- ----- ----- 0.690 RESID 25 (R): ----- -0.195 ----- ----- ----- 0.391 RESID 30 (A): ----- -0.398 ----- ----- ----- 0.568 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 29 Average Difference: -0.079 +/- 0.315 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: 0.572 ppm Count: 21 Average Difference: -0.244 +/- 0.530 ppm