For BMRB entry 19470: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.654 -0.511 RESID 2 (F): H 8.253 8.253 8.098 0.155 RESID 3 (G): H 8.310 8.310 8.400 -0.090 RESID 4 (K): HA 4.303 4.303 4.218 0.085 RESID 4 (K): H 8.278 8.278 8.024 0.254 RESID 5 (N): HA 4.687 4.687 4.765 -0.078 RESID 5 (N): H 8.494 8.494 8.197 0.297 RESID 6 (K): HA 4.306 4.306 4.545 -0.239 RESID 6 (K): H 8.326 8.326 7.749 0.577 RESID 7 (S): HA 4.429 4.429 4.360 0.069 RESID 7 (S): H 8.358 8.358 8.263 0.095 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.090 RESID 4 (K): ----- 0.085 ----- ----- ----- 0.254 RESID 5 (N): ----- -0.078 ----- ----- ----- 0.297 RESID 6 (K): ----- -0.239 ----- ----- ----- 0.577 RESID 7 (S): ----- 0.069 ----- ----- ----- 0.095 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 7 Average Difference: 0.124 +/- 0.203 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: 0.296 ppm Count: 6 Average Difference: -0.215 +/- 0.224 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.690 -0.547 RESID 2 (F): H 8.253 8.253 8.109 0.144 RESID 3 (G): H 8.310 8.310 8.278 0.032 RESID 4 (K): HA 4.303 4.303 4.216 0.087 RESID 4 (K): H 8.278 8.278 8.161 0.117 RESID 5 (N): HA 4.687 4.687 4.814 -0.127 RESID 5 (N): H 8.494 8.494 8.031 0.463 RESID 6 (K): HA 4.306 4.306 4.289 0.017 RESID 6 (K): H 8.326 8.326 7.453 0.873 RESID 7 (S): HA 4.429 4.429 4.264 0.165 RESID 7 (S): H 8.358 8.358 8.314 0.044 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.032 RESID 4 (K): ----- 0.087 ----- ----- ----- 0.117 RESID 5 (N): ----- -0.127 ----- ----- ----- 0.463 RESID 6 (K): ----- 0.017 ----- ----- ----- 0.873 RESID 7 (S): ----- 0.165 ----- ----- ----- 0.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 7 Average Difference: 0.007 +/- 0.263 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: 0.411 ppm Count: 6 Average Difference: -0.279 +/- 0.331 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.697 -0.554 RESID 2 (F): H 8.253 8.253 7.890 0.363 RESID 3 (G): H 8.310 8.310 8.018 0.292 RESID 4 (K): HA 4.303 4.303 4.178 0.125 RESID 4 (K): H 8.278 8.278 8.373 -0.095 RESID 5 (N): HA 4.687 4.687 4.816 -0.129 RESID 5 (N): H 8.494 8.494 8.368 0.126 RESID 6 (K): HA 4.306 4.306 4.489 -0.183 RESID 6 (K): H 8.326 8.326 7.739 0.587 RESID 7 (S): HA 4.429 4.429 4.291 0.138 RESID 7 (S): H 8.358 8.358 8.241 0.117 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.292 RESID 4 (K): ----- 0.125 ----- ----- ----- -0.095 RESID 5 (N): ----- -0.129 ----- ----- ----- 0.126 RESID 6 (K): ----- -0.183 ----- ----- ----- 0.587 RESID 7 (S): ----- 0.138 ----- ----- ----- 0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 7 Average Difference: 0.163 +/- 0.242 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: 0.316 ppm Count: 6 Average Difference: -0.232 +/- 0.236 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.632 -0.489 RESID 2 (F): H 8.253 8.253 8.064 0.189 RESID 3 (G): H 8.310 8.310 8.331 -0.021 RESID 4 (K): HA 4.303 4.303 4.165 0.138 RESID 4 (K): H 8.278 8.278 8.185 0.093 RESID 5 (N): HA 4.687 4.687 4.861 -0.174 RESID 5 (N): H 8.494 8.494 8.058 0.436 RESID 6 (K): HA 4.306 4.306 4.077 0.229 RESID 6 (K): H 8.326 8.326 7.818 0.508 RESID 7 (S): HA 4.429 4.429 4.442 -0.013 RESID 7 (S): H 8.358 8.358 8.136 0.222 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.021 RESID 4 (K): ----- 0.138 ----- ----- ----- 0.093 RESID 5 (N): ----- -0.174 ----- ----- ----- 0.436 RESID 6 (K): ----- 0.229 ----- ----- ----- 0.508 RESID 7 (S): ----- -0.013 ----- ----- ----- 0.222 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: 7 Average Difference: 0.132 +/- 0.261 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: 0.301 ppm Count: 6 Average Difference: -0.238 +/- 0.201 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.431 -0.288 RESID 2 (F): H 8.253 8.253 8.263 -0.010 RESID 3 (G): H 8.310 8.310 8.601 -0.291 RESID 4 (K): HA 4.303 4.303 4.189 0.114 RESID 4 (K): H 8.278 8.278 7.745 0.533 RESID 5 (N): HA 4.687 4.687 4.862 -0.175 RESID 5 (N): H 8.494 8.494 7.630 0.864 RESID 6 (K): HA 4.306 4.306 4.221 0.085 RESID 6 (K): H 8.326 8.326 7.538 0.788 RESID 7 (S): HA 4.429 4.429 4.256 0.173 RESID 7 (S): H 8.358 8.358 8.514 -0.156 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.291 RESID 4 (K): ----- 0.114 ----- ----- ----- 0.533 RESID 5 (N): ----- -0.175 ----- ----- ----- 0.864 RESID 6 (K): ----- 0.085 ----- ----- ----- 0.788 RESID 7 (S): ----- 0.173 ----- ----- ----- -0.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 7 Average Difference: -0.029 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 6 Average Difference: -0.288 +/- 0.503 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.800 -0.657 RESID 2 (F): H 8.253 8.253 8.269 -0.016 RESID 3 (G): H 8.310 8.310 8.184 0.126 RESID 4 (K): HA 4.303 4.303 4.225 0.078 RESID 4 (K): H 8.278 8.278 8.165 0.113 RESID 5 (N): HA 4.687 4.687 4.655 0.032 RESID 5 (N): H 8.494 8.494 8.224 0.270 RESID 6 (K): HA 4.306 4.306 4.224 0.082 RESID 6 (K): H 8.326 8.326 7.518 0.808 RESID 7 (S): HA 4.429 4.429 4.338 0.091 RESID 7 (S): H 8.358 8.358 8.498 -0.140 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.126 RESID 4 (K): ----- 0.078 ----- ----- ----- 0.113 RESID 5 (N): ----- 0.032 ----- ----- ----- 0.270 RESID 6 (K): ----- 0.082 ----- ----- ----- 0.808 RESID 7 (S): ----- 0.091 ----- ----- ----- -0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 7 Average Difference: 0.012 +/- 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: 0.359 ppm Count: 6 Average Difference: -0.193 +/- 0.331 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.848 -0.705 RESID 2 (F): H 8.253 8.253 8.295 -0.042 RESID 3 (G): H 8.310 8.310 8.053 0.257 RESID 4 (K): HA 4.303 4.303 4.131 0.172 RESID 4 (K): H 8.278 8.278 8.240 0.038 RESID 5 (N): HA 4.687 4.687 4.757 -0.070 RESID 5 (N): H 8.494 8.494 7.967 0.527 RESID 6 (K): HA 4.306 4.306 3.291 1.015 RESID 6 (K): H 8.326 8.326 7.255 1.071 RESID 7 (S): HA 4.429 4.429 4.212 0.217 RESID 7 (S): H 8.358 8.358 8.092 0.266 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.257 RESID 4 (K): ----- 0.172 ----- ----- ----- 0.038 RESID 5 (N): ----- -0.070 ----- ----- ----- 0.527 RESID 6 (K): ----- 1.015 ----- ----- ----- 1.071 RESID 7 (S): ----- 0.217 ----- ----- ----- 0.266 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 7 Average Difference: -0.108 +/- 0.506 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: 0.511 ppm Count: 6 Average Difference: -0.353 +/- 0.405 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.654 -0.511 RESID 2 (F): H 8.253 8.253 8.116 0.137 RESID 3 (G): H 8.310 8.310 8.317 -0.007 RESID 4 (K): HA 4.303 4.303 4.249 0.054 RESID 4 (K): H 8.278 8.278 8.109 0.169 RESID 5 (N): HA 4.687 4.687 4.820 -0.133 RESID 5 (N): H 8.494 8.494 8.226 0.268 RESID 6 (K): HA 4.306 4.306 4.404 -0.098 RESID 6 (K): H 8.326 8.326 7.567 0.759 RESID 7 (S): HA 4.429 4.429 4.441 -0.012 RESID 7 (S): H 8.358 8.358 8.411 -0.053 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.007 RESID 4 (K): ----- 0.054 ----- ----- ----- 0.169 RESID 5 (N): ----- -0.133 ----- ----- ----- 0.268 RESID 6 (K): ----- -0.098 ----- ----- ----- 0.759 RESID 7 (S): ----- -0.012 ----- ----- ----- -0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 7 Average Difference: 0.137 +/- 0.180 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: 0.341 ppm Count: 6 Average Difference: -0.212 +/- 0.293 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.738 -0.595 RESID 2 (F): H 8.253 8.253 7.753 0.500 RESID 3 (G): H 8.310 8.310 8.125 0.185 RESID 4 (K): HA 4.303 4.303 4.187 0.116 RESID 4 (K): H 8.278 8.278 8.496 -0.218 RESID 5 (N): HA 4.687 4.687 4.918 -0.231 RESID 5 (N): H 8.494 8.494 8.226 0.268 RESID 6 (K): HA 4.306 4.306 4.250 0.056 RESID 6 (K): H 8.326 8.326 7.861 0.465 RESID 7 (S): HA 4.429 4.429 4.328 0.101 RESID 7 (S): H 8.358 8.358 8.541 -0.183 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.185 RESID 4 (K): ----- 0.116 ----- ----- ----- -0.218 RESID 5 (N): ----- -0.231 ----- ----- ----- 0.268 RESID 6 (K): ----- 0.056 ----- ----- ----- 0.465 RESID 7 (S): ----- 0.101 ----- ----- ----- -0.183 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 7 Average Difference: 0.113 +/- 0.249 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: 0.330 ppm Count: 6 Average Difference: -0.170 +/- 0.310 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.143 4.143 4.716 -0.573 RESID 2 (F): H 8.253 8.253 8.022 0.231 RESID 3 (G): H 8.310 8.310 7.955 0.355 RESID 4 (K): HA 4.303 4.303 4.191 0.112 RESID 4 (K): H 8.278 8.278 8.305 -0.027 RESID 5 (N): HA 4.687 4.687 4.839 -0.152 RESID 5 (N): H 8.494 8.494 8.321 0.173 RESID 6 (K): HA 4.306 4.306 4.540 -0.234 RESID 6 (K): H 8.326 8.326 7.758 0.568 RESID 7 (S): HA 4.429 4.429 4.459 -0.030 RESID 7 (S): H 8.358 8.358 8.297 0.061 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.355 RESID 4 (K): ----- 0.112 ----- ----- ----- -0.027 RESID 5 (N): ----- -0.152 ----- ----- ----- 0.173 RESID 6 (K): ----- -0.234 ----- ----- ----- 0.568 RESID 7 (S): ----- -0.030 ----- ----- ----- 0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 7 Average Difference: 0.194 +/- 0.213 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: 6 Average Difference: -0.227 +/- 0.213 ppm