For BMRB entry 25347: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.814 -0.142 RESID -2 (H): CA 56.734 56.734 56.998 -0.264 RESID -2 (H): CB 31.478 31.478 31.125 0.353 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 108 Average Difference: 0.486 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 132 Average Difference: -0.054 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 104 Average Difference: 0.054 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 119 Average Difference: -0.054 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 106 Average Difference: -0.333 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 108 Average Difference: -0.032 +/- 0.452 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.734 -0.062 RESID -2 (H): CA 56.734 56.734 57.773 -1.039 RESID -2 (H): CB 31.478 31.478 30.238 1.240 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 108 Average Difference: 0.431 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 132 Average Difference: -0.065 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 104 Average Difference: 0.059 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 119 Average Difference: -0.041 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 106 Average Difference: -0.376 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 108 Average Difference: -0.029 +/- 0.448 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.725 -0.053 RESID -2 (H): CA 56.734 56.734 55.362 1.372 RESID -2 (H): CB 31.478 31.478 31.326 0.152 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 108 Average Difference: 0.370 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 132 Average Difference: -0.048 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 104 Average Difference: 0.061 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 119 Average Difference: -0.039 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 106 Average Difference: -0.291 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 108 Average Difference: -0.027 +/- 0.483 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.709 -0.037 RESID -2 (H): CA 56.734 56.734 55.345 1.389 RESID -2 (H): CB 31.478 31.478 31.442 0.036 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 108 Average Difference: 0.295 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 132 Average Difference: -0.066 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 104 Average Difference: 0.053 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 119 Average Difference: -0.037 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 106 Average Difference: -0.322 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 108 Average Difference: -0.042 +/- 0.457 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.717 -0.045 RESID -2 (H): CA 56.734 56.734 55.288 1.446 RESID -2 (H): CB 31.478 31.478 31.195 0.284 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 108 Average Difference: 0.339 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 132 Average Difference: -0.059 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 104 Average Difference: 0.019 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 119 Average Difference: -0.064 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 106 Average Difference: -0.312 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 108 Average Difference: -0.052 +/- 0.462 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.769 -0.097 RESID -2 (H): CA 56.734 56.734 55.322 1.412 RESID -2 (H): CB 31.478 31.478 31.240 0.238 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 108 Average Difference: 0.329 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 132 Average Difference: -0.073 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 104 Average Difference: 0.015 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 119 Average Difference: -0.084 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 106 Average Difference: -0.376 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 108 Average Difference: -0.053 +/- 0.442 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.483 0.189 RESID -2 (H): CA 56.734 56.734 56.041 0.693 RESID -2 (H): CB 31.478 31.478 30.153 1.325 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 108 Average Difference: 0.364 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 132 Average Difference: -0.051 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 104 Average Difference: 0.073 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 119 Average Difference: -0.009 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 106 Average Difference: -0.352 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 108 Average Difference: -0.022 +/- 0.443 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.451 0.221 RESID -2 (H): CA 56.734 56.734 57.463 -0.729 RESID -2 (H): CB 31.478 31.478 30.348 1.130 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 108 Average Difference: 0.343 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 132 Average Difference: -0.051 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 104 Average Difference: 0.063 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 119 Average Difference: 0.038 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 106 Average Difference: -0.284 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 108 Average Difference: -0.016 +/- 0.455 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 5.353 -0.681 RESID -2 (H): CA 56.734 56.734 55.463 1.271 RESID -2 (H): CB 31.478 31.478 31.888 -0.410 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 108 Average Difference: 0.111 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 132 Average Difference: -0.045 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 104 Average Difference: 0.033 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 119 Average Difference: -0.030 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 106 Average Difference: -0.227 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 108 Average Difference: -0.040 +/- 0.453 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.491 0.181 RESID -2 (H): CA 56.734 56.734 55.291 1.443 RESID -2 (H): CB 31.478 31.478 30.767 0.711 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 108 Average Difference: 0.412 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 132 Average Difference: -0.062 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 104 Average Difference: 0.052 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 119 Average Difference: -0.085 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 106 Average Difference: -0.368 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 108 Average Difference: -0.048 +/- 0.473 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.634 0.038 RESID -2 (H): CA 56.734 56.734 55.244 1.490 RESID -2 (H): CB 31.478 31.478 30.392 1.086 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 108 Average Difference: 0.243 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 132 Average Difference: -0.056 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 104 Average Difference: 0.042 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 119 Average Difference: -0.083 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 106 Average Difference: -0.306 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 108 Average Difference: -0.038 +/- 0.469 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 5.010 -0.338 RESID -2 (H): CA 56.734 56.734 57.046 -0.312 RESID -2 (H): CB 31.478 31.478 31.228 0.250 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 108 Average Difference: 0.293 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 132 Average Difference: -0.063 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 104 Average Difference: 0.005 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 119 Average Difference: -0.046 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 106 Average Difference: -0.240 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 108 Average Difference: -0.038 +/- 0.446 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.894 -0.222 RESID -2 (H): CA 56.734 56.734 56.248 0.485 RESID -2 (H): CB 31.478 31.478 29.736 1.742 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 108 Average Difference: 0.290 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 132 Average Difference: -0.061 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 104 Average Difference: 0.023 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 119 Average Difference: -0.032 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 106 Average Difference: -0.280 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 108 Average Difference: -0.041 +/- 0.439 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.766 -0.094 RESID -2 (H): CA 56.734 56.734 56.444 0.290 RESID -2 (H): CB 31.478 31.478 31.244 0.234 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 108 Average Difference: 0.231 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 132 Average Difference: -0.043 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 104 Average Difference: 0.031 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 119 Average Difference: -0.020 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 106 Average Difference: -0.271 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 108 Average Difference: -0.012 +/- 0.449 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.597 0.075 RESID -2 (H): CA 56.734 56.734 55.816 0.918 RESID -2 (H): CB 31.478 31.478 30.409 1.069 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 108 Average Difference: 0.344 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 132 Average Difference: -0.058 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 104 Average Difference: 0.049 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 119 Average Difference: -0.052 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 106 Average Difference: -0.261 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 108 Average Difference: -0.034 +/- 0.466 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.633 0.039 RESID -2 (H): CA 56.734 56.734 56.263 0.471 RESID -2 (H): CB 31.478 31.478 31.026 0.452 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 108 Average Difference: 0.302 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 132 Average Difference: -0.053 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 104 Average Difference: 0.028 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 119 Average Difference: -0.065 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 106 Average Difference: -0.343 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 108 Average Difference: -0.036 +/- 0.446 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.854 -0.182 RESID -2 (H): CA 56.734 56.734 55.811 0.923 RESID -2 (H): CB 31.478 31.478 31.664 -0.186 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 108 Average Difference: 0.319 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 132 Average Difference: -0.045 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 104 Average Difference: 0.068 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 119 Average Difference: -0.045 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 106 Average Difference: -0.371 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 108 Average Difference: -0.040 +/- 0.486 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.880 -0.208 RESID -2 (H): CA 56.734 56.734 55.474 1.260 RESID -2 (H): CB 31.478 31.478 31.450 0.028 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 108 Average Difference: 0.169 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 132 Average Difference: -0.045 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 104 Average Difference: 0.043 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 119 Average Difference: -0.090 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 106 Average Difference: -0.219 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 108 Average Difference: -0.043 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.726 -0.054 RESID -2 (H): CA 56.734 56.734 55.366 1.368 RESID -2 (H): CB 31.478 31.478 31.309 0.169 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 108 Average Difference: 0.327 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 132 Average Difference: -0.062 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 104 Average Difference: 0.030 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 119 Average Difference: -0.063 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 106 Average Difference: -0.266 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 108 Average Difference: -0.054 +/- 0.468 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -2 (H): HA 4.672 4.672 4.674 -0.002 RESID -2 (H): CA 56.734 56.734 55.660 1.074 RESID -2 (H): CB 31.478 31.478 32.080 -0.602 N HA C CA CB H DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 108 Average Difference: 0.262 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 132 Average Difference: -0.058 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 104 Average Difference: 0.024 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 119 Average Difference: -0.078 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 106 Average Difference: -0.311 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 108 Average Difference: -0.044 +/- 0.451 ppm