For BMRB entry 25273: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.552 0.180 RESID 299 (N): H 8.365 8.365 8.620 -0.255 RESID 300 (R): HA 4.337 4.337 4.506 -0.169 RESID 300 (R): H 8.103 8.103 7.958 0.145 RESID 301 (R): HA 4.264 4.264 4.123 0.141 RESID 301 (R): H 7.843 7.843 8.631 -0.788 RESID 305 (K): HA 4.090 4.090 4.164 -0.074 RESID 305 (K): H 7.969 7.969 8.289 -0.320 RESID 306 (Y): HA 4.384 4.384 4.230 0.154 RESID 306 (Y): H 7.752 7.752 8.303 -0.551 RESID 307 (K): HA 4.103 4.103 3.679 0.424 RESID 307 (K): H 7.791 7.791 8.428 -0.637 RESID 308 (K): HA 4.010 4.010 4.050 -0.040 RESID 308 (K): H 7.766 7.766 8.005 -0.239 RESID 309 (V): HA 3.670 3.670 3.568 0.102 RESID 309 (V): H 7.592 7.592 7.759 -0.167 RESID 310 (E): HA 4.263 4.263 3.887 0.376 RESID 310 (E): H 7.870 7.870 7.414 0.456 RESID 311 (I): HA 3.776 3.776 3.903 -0.127 RESID 311 (I): H 8.169 8.169 7.419 0.750 RESID 312 (K): HA 4.307 4.307 3.989 0.318 RESID 312 (K): H 8.199 8.199 8.036 0.163 RESID 313 (E): HA 4.026 4.026 4.130 -0.104 RESID 313 (E): H 7.956 7.956 8.091 -0.135 RESID 314 (L): HA 4.422 4.422 4.260 0.162 RESID 315 (G): H 8.388 8.388 7.680 0.708 RESID 316 (E): HA 4.081 4.081 4.157 -0.076 RESID 316 (E): H 8.451 8.451 8.321 0.130 RESID 317 (L): HA 4.204 4.204 4.163 0.041 RESID 317 (L): H 8.043 8.043 7.955 0.088 RESID 318 (R): H 8.121 8.121 8.077 0.044 RESID 319 (K): HA 4.292 4.292 4.029 0.263 RESID 319 (K): H 7.705 7.705 7.661 0.044 RESID 320 (E): HA 4.701 4.701 4.511 0.190 RESID 320 (E): H 7.885 7.885 7.654 0.231 RESID 321 (P): HA 4.457 4.457 4.647 -0.190 RESID 322 (S): HA 4.505 4.505 4.473 0.032 RESID 322 (S): H 7.917 7.917 8.225 -0.308 N HA C CA CB H RESID 300 (R): ----- -0.169 ----- ----- ----- 0.145 RESID 301 (R): ----- 0.141 ----- ----- ----- -0.788 RESID 305 (K): ----- -0.074 ----- ----- ----- -0.320 RESID 306 (Y): ----- 0.154 ----- ----- ----- -0.551 RESID 307 (K): ----- 0.424 ----- ----- ----- -0.637 RESID 308 (K): ----- -0.040 ----- ----- ----- -0.239 RESID 309 (V): ----- 0.102 ----- ----- ----- -0.167 RESID 310 (E): ----- 0.376 ----- ----- ----- 0.456 RESID 311 (I): ----- -0.127 ----- ----- ----- 0.750 RESID 312 (K): ----- 0.318 ----- ----- ----- 0.163 RESID 313 (E): ----- -0.104 ----- ----- ----- -0.135 RESID 314 (L): ----- 0.162 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.708 RESID 316 (E): ----- -0.076 ----- ----- ----- 0.130 RESID 317 (L): ----- 0.041 ----- ----- ----- 0.088 RESID 318 (R): ----- ----- ----- ----- ----- 0.044 RESID 319 (K): ----- 0.263 ----- ----- ----- 0.044 RESID 320 (E): ----- 0.190 ----- ----- ----- 0.231 RESID 321 (P): ----- -0.190 ----- ----- ----- ----- RESID 322 (S): ----- 0.032 ----- ----- ----- -0.308 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 20 Average Difference: -0.092 +/- 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: 0.404 ppm Count: 19 Average Difference: 0.034 +/- 0.413 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.727 0.005 RESID 299 (N): H 8.365 8.365 8.533 -0.168 RESID 300 (R): HA 4.337 4.337 4.600 -0.263 RESID 300 (R): H 8.103 8.103 7.571 0.532 RESID 301 (R): HA 4.264 4.264 4.356 -0.092 RESID 301 (R): H 7.843 7.843 8.757 -0.914 RESID 305 (K): HA 4.090 4.090 4.109 -0.019 RESID 305 (K): H 7.969 7.969 8.427 -0.458 RESID 306 (Y): HA 4.384 4.384 4.334 0.050 RESID 306 (Y): H 7.752 7.752 8.126 -0.374 RESID 307 (K): HA 4.103 4.103 4.501 -0.398 RESID 307 (K): H 7.791 7.791 8.401 -0.610 RESID 308 (K): HA 4.010 4.010 4.232 -0.222 RESID 308 (K): H 7.766 7.766 7.753 0.013 RESID 309 (V): HA 3.670 3.670 3.585 0.085 RESID 309 (V): H 7.592 7.592 7.585 0.007 RESID 310 (E): HA 4.263 4.263 4.021 0.242 RESID 310 (E): H 7.870 7.870 7.644 0.226 RESID 311 (I): HA 3.776 3.776 3.782 -0.006 RESID 311 (I): H 8.169 8.169 7.383 0.786 RESID 312 (K): HA 4.307 4.307 3.937 0.370 RESID 312 (K): H 8.199 8.199 8.305 -0.106 RESID 313 (E): HA 4.026 4.026 4.142 -0.116 RESID 313 (E): H 7.956 7.956 8.029 -0.073 RESID 314 (L): HA 4.422 4.422 4.218 0.204 RESID 315 (G): H 8.388 8.388 7.449 0.939 RESID 316 (E): HA 4.081 4.081 4.230 -0.149 RESID 316 (E): H 8.451 8.451 8.229 0.222 RESID 317 (L): HA 4.204 4.204 4.111 0.093 RESID 317 (L): H 8.043 8.043 7.706 0.337 RESID 318 (R): H 8.121 8.121 8.009 0.112 RESID 319 (K): HA 4.292 4.292 3.949 0.343 RESID 319 (K): H 7.705 7.705 8.093 -0.388 RESID 320 (E): HA 4.701 4.701 4.687 0.014 RESID 320 (E): H 7.885 7.885 7.613 0.272 RESID 321 (P): HA 4.457 4.457 4.614 -0.157 RESID 322 (S): HA 4.505 4.505 4.439 0.066 RESID 322 (S): H 7.917 7.917 8.340 -0.423 N HA C CA CB H RESID 300 (R): ----- -0.263 ----- ----- ----- 0.532 RESID 301 (R): ----- -0.092 ----- ----- ----- -0.914 RESID 305 (K): ----- -0.019 ----- ----- ----- -0.458 RESID 306 (Y): ----- 0.050 ----- ----- ----- -0.374 RESID 307 (K): ----- -0.398 ----- ----- ----- -0.610 RESID 308 (K): ----- -0.222 ----- ----- ----- 0.013 RESID 309 (V): ----- 0.085 ----- ----- ----- 0.007 RESID 310 (E): ----- 0.242 ----- ----- ----- 0.226 RESID 311 (I): ----- -0.006 ----- ----- ----- 0.786 RESID 312 (K): ----- 0.370 ----- ----- ----- -0.106 RESID 313 (E): ----- -0.116 ----- ----- ----- -0.073 RESID 314 (L): ----- 0.204 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.939 RESID 316 (E): ----- -0.149 ----- ----- ----- 0.222 RESID 317 (L): ----- 0.093 ----- ----- ----- 0.337 RESID 318 (R): ----- ----- ----- ----- ----- 0.112 RESID 319 (K): ----- 0.343 ----- ----- ----- -0.388 RESID 320 (E): ----- 0.014 ----- ----- ----- 0.272 RESID 321 (P): ----- -0.157 ----- ----- ----- ----- RESID 322 (S): ----- 0.066 ----- ----- ----- -0.423 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 20 Average Difference: -0.017 +/- 0.206 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: 0.460 ppm Count: 19 Average Difference: 0.004 +/- 0.472 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.512 0.220 RESID 299 (N): H 8.365 8.365 8.503 -0.138 RESID 300 (R): HA 4.337 4.337 4.380 -0.043 RESID 300 (R): H 8.103 8.103 8.173 -0.070 RESID 301 (R): HA 4.264 4.264 4.142 0.122 RESID 301 (R): H 7.843 7.843 8.041 -0.198 RESID 305 (K): HA 4.090 4.090 4.215 -0.125 RESID 305 (K): H 7.969 7.969 8.436 -0.467 RESID 306 (Y): HA 4.384 4.384 4.364 0.020 RESID 306 (Y): H 7.752 7.752 7.702 0.050 RESID 307 (K): HA 4.103 4.103 3.876 0.227 RESID 307 (K): H 7.791 7.791 8.537 -0.746 RESID 308 (K): HA 4.010 4.010 3.976 0.034 RESID 308 (K): H 7.766 7.766 8.081 -0.315 RESID 309 (V): HA 3.670 3.670 3.543 0.127 RESID 309 (V): H 7.592 7.592 7.540 0.052 RESID 310 (E): HA 4.263 4.263 3.827 0.436 RESID 310 (E): H 7.870 7.870 7.346 0.524 RESID 311 (I): HA 3.776 3.776 3.661 0.115 RESID 311 (I): H 8.169 8.169 7.614 0.555 RESID 312 (K): HA 4.307 4.307 3.929 0.378 RESID 312 (K): H 8.199 8.199 8.115 0.084 RESID 313 (E): HA 4.026 4.026 4.085 -0.059 RESID 313 (E): H 7.956 7.956 8.125 -0.169 RESID 314 (L): HA 4.422 4.422 4.175 0.247 RESID 315 (G): H 8.388 8.388 7.345 1.043 RESID 316 (E): HA 4.081 4.081 4.070 0.011 RESID 316 (E): H 8.451 8.451 7.974 0.477 RESID 317 (L): HA 4.204 4.204 4.063 0.141 RESID 317 (L): H 8.043 8.043 7.478 0.565 RESID 318 (R): H 8.121 8.121 7.642 0.479 RESID 319 (K): HA 4.292 4.292 4.005 0.287 RESID 319 (K): H 7.705 7.705 7.561 0.144 RESID 320 (E): HA 4.701 4.701 4.640 0.061 RESID 320 (E): H 7.885 7.885 7.963 -0.078 RESID 321 (P): HA 4.457 4.457 4.699 -0.242 RESID 322 (S): HA 4.505 4.505 4.310 0.195 RESID 322 (S): H 7.917 7.917 8.375 -0.458 N HA C CA CB H RESID 300 (R): ----- -0.043 ----- ----- ----- -0.070 RESID 301 (R): ----- 0.122 ----- ----- ----- -0.198 RESID 305 (K): ----- -0.125 ----- ----- ----- -0.467 RESID 306 (Y): ----- 0.020 ----- ----- ----- 0.050 RESID 307 (K): ----- 0.227 ----- ----- ----- -0.746 RESID 308 (K): ----- 0.034 ----- ----- ----- -0.315 RESID 309 (V): ----- 0.127 ----- ----- ----- 0.052 RESID 310 (E): ----- 0.436 ----- ----- ----- 0.524 RESID 311 (I): ----- 0.115 ----- ----- ----- 0.555 RESID 312 (K): ----- 0.378 ----- ----- ----- 0.084 RESID 313 (E): ----- -0.059 ----- ----- ----- -0.169 RESID 314 (L): ----- 0.247 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 1.043 RESID 316 (E): ----- 0.011 ----- ----- ----- 0.477 RESID 317 (L): ----- 0.141 ----- ----- ----- 0.565 RESID 318 (R): ----- ----- ----- ----- ----- 0.479 RESID 319 (K): ----- 0.287 ----- ----- ----- 0.144 RESID 320 (E): ----- 0.061 ----- ----- ----- -0.078 RESID 321 (P): ----- -0.242 ----- ----- ----- ----- RESID 322 (S): ----- 0.195 ----- ----- ----- -0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 20 Average Difference: -0.126 +/- 0.175 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: 0.439 ppm Count: 19 Average Difference: -0.070 +/- 0.445 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.774 -0.042 RESID 299 (N): H 8.365 8.365 8.577 -0.212 RESID 300 (R): HA 4.337 4.337 4.434 -0.097 RESID 300 (R): H 8.103 8.103 7.780 0.323 RESID 301 (R): HA 4.264 4.264 4.257 0.007 RESID 301 (R): H 7.843 7.843 8.756 -0.913 RESID 305 (K): HA 4.090 4.090 4.254 -0.164 RESID 305 (K): H 7.969 7.969 8.600 -0.631 RESID 306 (Y): HA 4.384 4.384 4.294 0.090 RESID 306 (Y): H 7.752 7.752 8.373 -0.621 RESID 307 (K): HA 4.103 4.103 4.268 -0.165 RESID 307 (K): H 7.791 7.791 8.553 -0.762 RESID 308 (K): HA 4.010 4.010 4.196 -0.186 RESID 308 (K): H 7.766 7.766 7.603 0.163 RESID 309 (V): HA 3.670 3.670 3.658 0.012 RESID 309 (V): H 7.592 7.592 7.166 0.426 RESID 310 (E): HA 4.263 4.263 4.029 0.234 RESID 310 (E): H 7.870 7.870 8.441 -0.571 RESID 311 (I): HA 3.776 3.776 3.648 0.128 RESID 311 (I): H 8.169 8.169 7.409 0.760 RESID 312 (K): HA 4.307 4.307 3.993 0.314 RESID 312 (K): H 8.199 8.199 7.922 0.277 RESID 313 (E): HA 4.026 4.026 4.097 -0.071 RESID 313 (E): H 7.956 7.956 8.238 -0.282 RESID 314 (L): HA 4.422 4.422 4.240 0.182 RESID 315 (G): H 8.388 8.388 7.317 1.071 RESID 316 (E): HA 4.081 4.081 4.229 -0.148 RESID 316 (E): H 8.451 8.451 8.267 0.184 RESID 317 (L): HA 4.204 4.204 4.169 0.035 RESID 317 (L): H 8.043 8.043 7.755 0.288 RESID 318 (R): H 8.121 8.121 7.683 0.438 RESID 319 (K): HA 4.292 4.292 4.470 -0.178 RESID 319 (K): H 7.705 7.705 8.225 -0.520 RESID 320 (E): HA 4.701 4.701 4.812 -0.111 RESID 320 (E): H 7.885 7.885 7.919 -0.034 RESID 321 (P): HA 4.457 4.457 4.539 -0.082 RESID 322 (S): HA 4.505 4.505 4.173 0.332 RESID 322 (S): H 7.917 7.917 8.349 -0.432 N HA C CA CB H RESID 300 (R): ----- -0.097 ----- ----- ----- 0.323 RESID 301 (R): ----- 0.007 ----- ----- ----- -0.913 RESID 305 (K): ----- -0.164 ----- ----- ----- -0.631 RESID 306 (Y): ----- 0.090 ----- ----- ----- -0.621 RESID 307 (K): ----- -0.165 ----- ----- ----- -0.762 RESID 308 (K): ----- -0.186 ----- ----- ----- 0.163 RESID 309 (V): ----- 0.012 ----- ----- ----- 0.426 RESID 310 (E): ----- 0.234 ----- ----- ----- -0.571 RESID 311 (I): ----- 0.128 ----- ----- ----- 0.760 RESID 312 (K): ----- 0.314 ----- ----- ----- 0.277 RESID 313 (E): ----- -0.071 ----- ----- ----- -0.282 RESID 314 (L): ----- 0.182 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 1.071 RESID 316 (E): ----- -0.148 ----- ----- ----- 0.184 RESID 317 (L): ----- 0.035 ----- ----- ----- 0.288 RESID 318 (R): ----- ----- ----- ----- ----- 0.438 RESID 319 (K): ----- -0.178 ----- ----- ----- -0.520 RESID 320 (E): ----- -0.111 ----- ----- ----- -0.034 RESID 321 (P): ----- -0.082 ----- ----- ----- ----- RESID 322 (S): ----- 0.332 ----- ----- ----- -0.432 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 20 Average Difference: -0.021 +/- 0.177 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: 0.539 ppm Count: 19 Average Difference: 0.055 +/- 0.551 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.699 0.033 RESID 299 (N): H 8.365 8.365 8.744 -0.379 RESID 300 (R): HA 4.337 4.337 4.460 -0.123 RESID 300 (R): H 8.103 8.103 7.631 0.472 RESID 301 (R): HA 4.264 4.264 4.239 0.025 RESID 301 (R): H 7.843 7.843 8.574 -0.731 RESID 305 (K): HA 4.090 4.090 4.144 -0.054 RESID 305 (K): H 7.969 7.969 8.125 -0.156 RESID 306 (Y): HA 4.384 4.384 4.180 0.204 RESID 306 (Y): H 7.752 7.752 8.593 -0.841 RESID 307 (K): HA 4.103 4.103 3.927 0.176 RESID 307 (K): H 7.791 7.791 8.456 -0.665 RESID 308 (K): HA 4.010 4.010 4.056 -0.046 RESID 308 (K): H 7.766 7.766 7.768 -0.002 RESID 309 (V): HA 3.670 3.670 3.443 0.227 RESID 309 (V): H 7.592 7.592 7.523 0.069 RESID 310 (E): HA 4.263 4.263 3.806 0.457 RESID 310 (E): H 7.870 7.870 7.940 -0.070 RESID 311 (I): HA 3.776 3.776 3.673 0.103 RESID 311 (I): H 8.169 8.169 7.363 0.806 RESID 312 (K): HA 4.307 4.307 3.875 0.432 RESID 312 (K): H 8.199 8.199 8.072 0.127 RESID 313 (E): HA 4.026 4.026 4.039 -0.013 RESID 313 (E): H 7.956 7.956 8.447 -0.491 RESID 314 (L): HA 4.422 4.422 4.179 0.243 RESID 315 (G): H 8.388 8.388 7.528 0.860 RESID 316 (E): HA 4.081 4.081 4.216 -0.135 RESID 316 (E): H 8.451 8.451 8.089 0.362 RESID 317 (L): HA 4.204 4.204 4.134 0.070 RESID 317 (L): H 8.043 8.043 7.873 0.170 RESID 318 (R): H 8.121 8.121 7.672 0.449 RESID 319 (K): HA 4.292 4.292 4.016 0.276 RESID 319 (K): H 7.705 7.705 7.826 -0.121 RESID 320 (E): HA 4.701 4.701 4.664 0.037 RESID 320 (E): H 7.885 7.885 7.764 0.121 RESID 321 (P): HA 4.457 4.457 4.682 -0.225 RESID 322 (S): HA 4.505 4.505 4.767 -0.262 RESID 322 (S): H 7.917 7.917 8.165 -0.248 N HA C CA CB H RESID 300 (R): ----- -0.123 ----- ----- ----- 0.472 RESID 301 (R): ----- 0.025 ----- ----- ----- -0.731 RESID 305 (K): ----- -0.054 ----- ----- ----- -0.156 RESID 306 (Y): ----- 0.204 ----- ----- ----- -0.841 RESID 307 (K): ----- 0.176 ----- ----- ----- -0.665 RESID 308 (K): ----- -0.046 ----- ----- ----- -0.002 RESID 309 (V): ----- 0.227 ----- ----- ----- 0.069 RESID 310 (E): ----- 0.457 ----- ----- ----- -0.070 RESID 311 (I): ----- 0.103 ----- ----- ----- 0.806 RESID 312 (K): ----- 0.432 ----- ----- ----- 0.127 RESID 313 (E): ----- -0.013 ----- ----- ----- -0.491 RESID 314 (L): ----- 0.243 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.860 RESID 316 (E): ----- -0.135 ----- ----- ----- 0.362 RESID 317 (L): ----- 0.070 ----- ----- ----- 0.170 RESID 318 (R): ----- ----- ----- ----- ----- 0.449 RESID 319 (K): ----- 0.276 ----- ----- ----- -0.121 RESID 320 (E): ----- 0.037 ----- ----- ----- 0.121 RESID 321 (P): ----- -0.225 ----- ----- ----- ----- RESID 322 (S): ----- -0.262 ----- ----- ----- -0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 20 Average Difference: -0.092 +/- 0.210 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: 0.469 ppm Count: 19 Average Difference: 0.014 +/- 0.482 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.770 -0.038 RESID 299 (N): H 8.365 8.365 8.366 -0.001 RESID 300 (R): HA 4.337 4.337 4.465 -0.128 RESID 300 (R): H 8.103 8.103 7.890 0.213 RESID 301 (R): HA 4.264 4.264 4.348 -0.084 RESID 301 (R): H 7.843 7.843 8.698 -0.855 RESID 305 (K): HA 4.090 4.090 4.136 -0.046 RESID 305 (K): H 7.969 7.969 8.489 -0.520 RESID 306 (Y): HA 4.384 4.384 4.443 -0.059 RESID 306 (Y): H 7.752 7.752 8.350 -0.598 RESID 307 (K): HA 4.103 4.103 4.125 -0.022 RESID 307 (K): H 7.791 7.791 8.448 -0.657 RESID 308 (K): HA 4.010 4.010 4.080 -0.070 RESID 308 (K): H 7.766 7.766 7.477 0.289 RESID 309 (V): HA 3.670 3.670 3.769 -0.099 RESID 309 (V): H 7.592 7.592 7.254 0.338 RESID 310 (E): HA 4.263 4.263 4.038 0.225 RESID 310 (E): H 7.870 7.870 8.257 -0.387 RESID 311 (I): HA 3.776 3.776 3.792 -0.016 RESID 311 (I): H 8.169 8.169 7.897 0.272 RESID 312 (K): HA 4.307 4.307 3.963 0.344 RESID 312 (K): H 8.199 8.199 7.953 0.246 RESID 313 (E): HA 4.026 4.026 4.139 -0.113 RESID 313 (E): H 7.956 7.956 8.377 -0.421 RESID 314 (L): HA 4.422 4.422 4.185 0.237 RESID 315 (G): H 8.388 8.388 7.849 0.539 RESID 316 (E): HA 4.081 4.081 4.160 -0.079 RESID 316 (E): H 8.451 8.451 8.031 0.420 RESID 317 (L): HA 4.204 4.204 4.157 0.047 RESID 317 (L): H 8.043 8.043 7.694 0.349 RESID 318 (R): H 8.121 8.121 7.808 0.313 RESID 319 (K): HA 4.292 4.292 3.985 0.307 RESID 319 (K): H 7.705 7.705 7.907 -0.202 RESID 320 (E): HA 4.701 4.701 4.709 -0.008 RESID 320 (E): H 7.885 7.885 7.916 -0.031 RESID 321 (P): HA 4.457 4.457 4.649 -0.192 RESID 322 (S): HA 4.505 4.505 4.446 0.059 RESID 322 (S): H 7.917 7.917 8.194 -0.277 N HA C CA CB H RESID 300 (R): ----- -0.128 ----- ----- ----- 0.213 RESID 301 (R): ----- -0.084 ----- ----- ----- -0.855 RESID 305 (K): ----- -0.046 ----- ----- ----- -0.520 RESID 306 (Y): ----- -0.059 ----- ----- ----- -0.598 RESID 307 (K): ----- -0.022 ----- ----- ----- -0.657 RESID 308 (K): ----- -0.070 ----- ----- ----- 0.289 RESID 309 (V): ----- -0.099 ----- ----- ----- 0.338 RESID 310 (E): ----- 0.225 ----- ----- ----- -0.387 RESID 311 (I): ----- -0.016 ----- ----- ----- 0.272 RESID 312 (K): ----- 0.344 ----- ----- ----- 0.246 RESID 313 (E): ----- -0.113 ----- ----- ----- -0.421 RESID 314 (L): ----- 0.237 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.539 RESID 316 (E): ----- -0.079 ----- ----- ----- 0.420 RESID 317 (L): ----- 0.047 ----- ----- ----- 0.349 RESID 318 (R): ----- ----- ----- ----- ----- 0.313 RESID 319 (K): ----- 0.307 ----- ----- ----- -0.202 RESID 320 (E): ----- -0.008 ----- ----- ----- -0.031 RESID 321 (P): ----- -0.192 ----- ----- ----- ----- RESID 322 (S): ----- 0.059 ----- ----- ----- -0.277 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 20 Average Difference: -0.034 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 19 Average Difference: 0.051 +/- 0.425 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.497 0.235 RESID 299 (N): H 8.365 8.365 8.812 -0.447 RESID 300 (R): HA 4.337 4.337 4.152 0.185 RESID 300 (R): H 8.103 8.103 8.510 -0.407 RESID 301 (R): HA 4.264 4.264 4.446 -0.182 RESID 301 (R): H 7.843 7.843 7.676 0.167 RESID 305 (K): HA 4.090 4.090 4.154 -0.064 RESID 305 (K): H 7.969 7.969 8.496 -0.527 RESID 306 (Y): HA 4.384 4.384 4.227 0.157 RESID 306 (Y): H 7.752 7.752 7.902 -0.150 RESID 307 (K): HA 4.103 4.103 3.610 0.493 RESID 307 (K): H 7.791 7.791 8.384 -0.593 RESID 308 (K): HA 4.010 4.010 4.027 -0.017 RESID 308 (K): H 7.766 7.766 7.390 0.376 RESID 309 (V): HA 3.670 3.670 3.697 -0.027 RESID 309 (V): H 7.592 7.592 7.158 0.434 RESID 310 (E): HA 4.263 4.263 3.829 0.434 RESID 310 (E): H 7.870 7.870 7.811 0.059 RESID 311 (I): HA 3.776 3.776 3.899 -0.123 RESID 311 (I): H 8.169 8.169 7.311 0.858 RESID 312 (K): HA 4.307 4.307 3.924 0.383 RESID 312 (K): H 8.199 8.199 8.028 0.171 RESID 313 (E): HA 4.026 4.026 4.132 -0.106 RESID 313 (E): H 7.956 7.956 8.075 -0.119 RESID 314 (L): HA 4.422 4.422 4.335 0.087 RESID 315 (G): H 8.388 8.388 7.855 0.533 RESID 316 (E): HA 4.081 4.081 4.078 0.003 RESID 316 (E): H 8.451 8.451 7.893 0.558 RESID 317 (L): HA 4.204 4.204 4.092 0.112 RESID 317 (L): H 8.043 8.043 7.571 0.472 RESID 318 (R): H 8.121 8.121 7.761 0.360 RESID 319 (K): HA 4.292 4.292 3.959 0.333 RESID 319 (K): H 7.705 7.705 7.976 -0.271 RESID 320 (E): HA 4.701 4.701 4.730 -0.029 RESID 320 (E): H 7.885 7.885 8.030 -0.145 RESID 321 (P): HA 4.457 4.457 4.740 -0.283 RESID 322 (S): HA 4.505 4.505 4.347 0.158 RESID 322 (S): H 7.917 7.917 8.330 -0.413 N HA C CA CB H RESID 300 (R): ----- 0.185 ----- ----- ----- -0.407 RESID 301 (R): ----- -0.182 ----- ----- ----- 0.167 RESID 305 (K): ----- -0.064 ----- ----- ----- -0.527 RESID 306 (Y): ----- 0.157 ----- ----- ----- -0.150 RESID 307 (K): ----- 0.493 ----- ----- ----- -0.593 RESID 308 (K): ----- -0.017 ----- ----- ----- 0.376 RESID 309 (V): ----- -0.027 ----- ----- ----- 0.434 RESID 310 (E): ----- 0.434 ----- ----- ----- 0.059 RESID 311 (I): ----- -0.123 ----- ----- ----- 0.858 RESID 312 (K): ----- 0.383 ----- ----- ----- 0.171 RESID 313 (E): ----- -0.106 ----- ----- ----- -0.119 RESID 314 (L): ----- 0.087 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.533 RESID 316 (E): ----- 0.003 ----- ----- ----- 0.558 RESID 317 (L): ----- 0.112 ----- ----- ----- 0.472 RESID 318 (R): ----- ----- ----- ----- ----- 0.360 RESID 319 (K): ----- 0.333 ----- ----- ----- -0.271 RESID 320 (E): ----- -0.029 ----- ----- ----- -0.145 RESID 321 (P): ----- -0.283 ----- ----- ----- ----- RESID 322 (S): ----- 0.158 ----- ----- ----- -0.413 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 20 Average Difference: -0.103 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 19 Average Difference: -0.048 +/- 0.430 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.567 0.165 RESID 299 (N): H 8.365 8.365 8.565 -0.200 RESID 300 (R): HA 4.337 4.337 3.921 0.416 RESID 300 (R): H 8.103 8.103 7.808 0.295 RESID 301 (R): HA 4.264 4.264 4.169 0.095 RESID 301 (R): H 7.843 7.843 8.222 -0.379 RESID 305 (K): HA 4.090 4.090 4.229 -0.139 RESID 305 (K): H 7.969 7.969 8.385 -0.416 RESID 306 (Y): HA 4.384 4.384 4.224 0.160 RESID 306 (Y): H 7.752 7.752 7.785 -0.033 RESID 307 (K): HA 4.103 4.103 3.943 0.160 RESID 307 (K): H 7.791 7.791 8.485 -0.694 RESID 308 (K): HA 4.010 4.010 4.179 -0.169 RESID 308 (K): H 7.766 7.766 8.065 -0.299 RESID 309 (V): HA 3.670 3.670 3.568 0.102 RESID 309 (V): H 7.592 7.592 7.379 0.213 RESID 310 (E): HA 4.263 4.263 3.817 0.446 RESID 310 (E): H 7.870 7.870 7.720 0.150 RESID 311 (I): HA 3.776 3.776 3.584 0.192 RESID 311 (I): H 8.169 8.169 7.698 0.471 RESID 312 (K): HA 4.307 4.307 3.933 0.374 RESID 312 (K): H 8.199 8.199 8.105 0.094 RESID 313 (E): HA 4.026 4.026 4.131 -0.105 RESID 313 (E): H 7.956 7.956 7.904 0.052 RESID 314 (L): HA 4.422 4.422 4.239 0.183 RESID 315 (G): H 8.388 8.388 7.825 0.563 RESID 316 (E): HA 4.081 4.081 4.089 -0.008 RESID 316 (E): H 8.451 8.451 8.093 0.358 RESID 317 (L): HA 4.204 4.204 4.115 0.089 RESID 317 (L): H 8.043 8.043 7.665 0.378 RESID 318 (R): H 8.121 8.121 7.613 0.508 RESID 319 (K): HA 4.292 4.292 3.989 0.303 RESID 319 (K): H 7.705 7.705 7.964 -0.259 RESID 320 (E): HA 4.701 4.701 4.714 -0.013 RESID 320 (E): H 7.885 7.885 7.982 -0.097 RESID 321 (P): HA 4.457 4.457 4.850 -0.393 RESID 322 (S): HA 4.505 4.505 4.594 -0.089 RESID 322 (S): H 7.917 7.917 8.328 -0.411 N HA C CA CB H RESID 300 (R): ----- 0.416 ----- ----- ----- 0.295 RESID 301 (R): ----- 0.095 ----- ----- ----- -0.379 RESID 305 (K): ----- -0.139 ----- ----- ----- -0.416 RESID 306 (Y): ----- 0.160 ----- ----- ----- -0.033 RESID 307 (K): ----- 0.160 ----- ----- ----- -0.694 RESID 308 (K): ----- -0.169 ----- ----- ----- -0.299 RESID 309 (V): ----- 0.102 ----- ----- ----- 0.213 RESID 310 (E): ----- 0.446 ----- ----- ----- 0.150 RESID 311 (I): ----- 0.192 ----- ----- ----- 0.471 RESID 312 (K): ----- 0.374 ----- ----- ----- 0.094 RESID 313 (E): ----- -0.105 ----- ----- ----- 0.052 RESID 314 (L): ----- 0.183 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.563 RESID 316 (E): ----- -0.008 ----- ----- ----- 0.358 RESID 317 (L): ----- 0.089 ----- ----- ----- 0.378 RESID 318 (R): ----- ----- ----- ----- ----- 0.508 RESID 319 (K): ----- 0.303 ----- ----- ----- -0.259 RESID 320 (E): ----- -0.013 ----- ----- ----- -0.097 RESID 321 (P): ----- -0.393 ----- ----- ----- ----- RESID 322 (S): ----- -0.089 ----- ----- ----- -0.411 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 20 Average Difference: -0.105 +/- 0.217 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: 0.356 ppm Count: 19 Average Difference: -0.015 +/- 0.365 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.763 -0.031 RESID 299 (N): H 8.365 8.365 8.501 -0.136 RESID 300 (R): HA 4.337 4.337 4.357 -0.020 RESID 300 (R): H 8.103 8.103 7.915 0.188 RESID 301 (R): HA 4.264 4.264 4.424 -0.160 RESID 301 (R): H 7.843 7.843 8.633 -0.790 RESID 305 (K): HA 4.090 4.090 4.188 -0.098 RESID 305 (K): H 7.969 7.969 8.530 -0.561 RESID 306 (Y): HA 4.384 4.384 4.422 -0.038 RESID 306 (Y): H 7.752 7.752 7.969 -0.217 RESID 307 (K): HA 4.103 4.103 3.728 0.375 RESID 307 (K): H 7.791 7.791 8.532 -0.741 RESID 308 (K): HA 4.010 4.010 4.035 -0.025 RESID 308 (K): H 7.766 7.766 7.681 0.085 RESID 309 (V): HA 3.670 3.670 3.636 0.034 RESID 309 (V): H 7.592 7.592 7.694 -0.102 RESID 310 (E): HA 4.263 4.263 3.712 0.551 RESID 310 (E): H 7.870 7.870 7.770 0.100 RESID 311 (I): HA 3.776 3.776 3.738 0.038 RESID 311 (I): H 8.169 8.169 7.681 0.488 RESID 312 (K): HA 4.307 4.307 3.977 0.330 RESID 312 (K): H 8.199 8.199 7.398 0.801 RESID 313 (E): HA 4.026 4.026 4.081 -0.055 RESID 313 (E): H 7.956 7.956 8.328 -0.372 RESID 314 (L): HA 4.422 4.422 4.298 0.124 RESID 315 (G): H 8.388 8.388 7.954 0.434 RESID 316 (E): HA 4.081 4.081 4.021 0.060 RESID 316 (E): H 8.451 8.451 7.966 0.485 RESID 317 (L): HA 4.204 4.204 4.073 0.131 RESID 317 (L): H 8.043 8.043 7.450 0.593 RESID 318 (R): H 8.121 8.121 7.601 0.520 RESID 319 (K): HA 4.292 4.292 4.185 0.107 RESID 319 (K): H 7.705 7.705 8.071 -0.366 RESID 320 (E): HA 4.701 4.701 4.698 0.003 RESID 320 (E): H 7.885 7.885 7.892 -0.007 RESID 321 (P): HA 4.457 4.457 4.673 -0.216 RESID 322 (S): HA 4.505 4.505 4.402 0.103 RESID 322 (S): H 7.917 7.917 8.269 -0.352 N HA C CA CB H RESID 300 (R): ----- -0.020 ----- ----- ----- 0.188 RESID 301 (R): ----- -0.160 ----- ----- ----- -0.790 RESID 305 (K): ----- -0.098 ----- ----- ----- -0.561 RESID 306 (Y): ----- -0.038 ----- ----- ----- -0.217 RESID 307 (K): ----- 0.375 ----- ----- ----- -0.741 RESID 308 (K): ----- -0.025 ----- ----- ----- 0.085 RESID 309 (V): ----- 0.034 ----- ----- ----- -0.102 RESID 310 (E): ----- 0.551 ----- ----- ----- 0.100 RESID 311 (I): ----- 0.038 ----- ----- ----- 0.488 RESID 312 (K): ----- 0.330 ----- ----- ----- 0.801 RESID 313 (E): ----- -0.055 ----- ----- ----- -0.372 RESID 314 (L): ----- 0.124 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.434 RESID 316 (E): ----- 0.060 ----- ----- ----- 0.485 RESID 317 (L): ----- 0.131 ----- ----- ----- 0.593 RESID 318 (R): ----- ----- ----- ----- ----- 0.520 RESID 319 (K): ----- 0.107 ----- ----- ----- -0.366 RESID 320 (E): ----- 0.003 ----- ----- ----- -0.007 RESID 321 (P): ----- -0.216 ----- ----- ----- ----- RESID 322 (S): ----- 0.103 ----- ----- ----- -0.352 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 20 Average Difference: -0.077 +/- 0.191 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: 0.455 ppm Count: 19 Average Difference: -0.003 +/- 0.468 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.835 -0.103 RESID 299 (N): H 8.365 8.365 8.313 0.052 RESID 300 (R): HA 4.337 4.337 4.602 -0.265 RESID 300 (R): H 8.103 8.103 7.868 0.235 RESID 301 (R): HA 4.264 4.264 4.242 0.022 RESID 301 (R): H 7.843 7.843 8.716 -0.874 RESID 305 (K): HA 4.090 4.090 3.995 0.095 RESID 305 (K): H 7.969 7.969 8.523 -0.554 RESID 306 (Y): HA 4.384 4.384 4.474 -0.090 RESID 306 (Y): H 7.752 7.752 8.003 -0.251 RESID 307 (K): HA 4.103 4.103 4.197 -0.094 RESID 307 (K): H 7.791 7.791 8.361 -0.570 RESID 308 (K): HA 4.010 4.010 4.149 -0.139 RESID 308 (K): H 7.766 7.766 7.693 0.073 RESID 309 (V): HA 3.670 3.670 3.777 -0.107 RESID 309 (V): H 7.592 7.592 7.723 -0.131 RESID 310 (E): HA 4.263 4.263 4.033 0.230 RESID 310 (E): H 7.870 7.870 7.588 0.282 RESID 311 (I): HA 3.776 3.776 3.806 -0.030 RESID 311 (I): H 8.169 8.169 7.367 0.802 RESID 312 (K): HA 4.307 4.307 3.969 0.338 RESID 312 (K): H 8.199 8.199 7.517 0.682 RESID 313 (E): HA 4.026 4.026 4.096 -0.070 RESID 313 (E): H 7.956 7.956 8.031 -0.075 RESID 314 (L): HA 4.422 4.422 4.239 0.183 RESID 315 (G): H 8.388 8.388 7.907 0.481 RESID 316 (E): HA 4.081 4.081 4.111 -0.030 RESID 316 (E): H 8.451 8.451 8.010 0.441 RESID 317 (L): HA 4.204 4.204 4.133 0.071 RESID 317 (L): H 8.043 8.043 7.854 0.189 RESID 318 (R): H 8.121 8.121 7.717 0.404 RESID 319 (K): HA 4.292 4.292 4.039 0.253 RESID 319 (K): H 7.705 7.705 8.033 -0.328 RESID 320 (E): HA 4.701 4.701 4.660 0.041 RESID 320 (E): H 7.885 7.885 7.787 0.098 RESID 321 (P): HA 4.457 4.457 4.537 -0.080 RESID 322 (S): HA 4.505 4.505 4.470 0.035 RESID 322 (S): H 7.917 7.917 8.157 -0.240 N HA C CA CB H RESID 300 (R): ----- -0.265 ----- ----- ----- 0.235 RESID 301 (R): ----- 0.022 ----- ----- ----- -0.874 RESID 305 (K): ----- 0.095 ----- ----- ----- -0.554 RESID 306 (Y): ----- -0.090 ----- ----- ----- -0.251 RESID 307 (K): ----- -0.094 ----- ----- ----- -0.570 RESID 308 (K): ----- -0.139 ----- ----- ----- 0.073 RESID 309 (V): ----- -0.107 ----- ----- ----- -0.131 RESID 310 (E): ----- 0.230 ----- ----- ----- 0.282 RESID 311 (I): ----- -0.030 ----- ----- ----- 0.802 RESID 312 (K): ----- 0.338 ----- ----- ----- 0.682 RESID 313 (E): ----- -0.070 ----- ----- ----- -0.075 RESID 314 (L): ----- 0.183 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.481 RESID 316 (E): ----- -0.030 ----- ----- ----- 0.441 RESID 317 (L): ----- 0.071 ----- ----- ----- 0.189 RESID 318 (R): ----- ----- ----- ----- ----- 0.404 RESID 319 (K): ----- 0.253 ----- ----- ----- -0.328 RESID 320 (E): ----- 0.041 ----- ----- ----- 0.098 RESID 321 (P): ----- -0.080 ----- ----- ----- ----- RESID 322 (S): ----- 0.035 ----- ----- ----- -0.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 20 Average Difference: -0.028 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 19 Average Difference: -0.038 +/- 0.441 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.756 -0.024 RESID 299 (N): H 8.365 8.365 8.501 -0.136 RESID 300 (R): HA 4.337 4.337 4.534 -0.197 RESID 300 (R): H 8.103 8.103 7.780 0.323 RESID 301 (R): HA 4.264 4.264 4.273 -0.009 RESID 301 (R): H 7.843 7.843 8.689 -0.846 RESID 305 (K): HA 4.090 4.090 4.159 -0.069 RESID 305 (K): H 7.969 7.969 8.450 -0.481 RESID 306 (Y): HA 4.384 4.384 4.427 -0.043 RESID 306 (Y): H 7.752 7.752 8.136 -0.384 RESID 307 (K): HA 4.103 4.103 3.972 0.131 RESID 307 (K): H 7.791 7.791 7.646 0.145 RESID 308 (K): HA 4.010 4.010 4.064 -0.054 RESID 308 (K): H 7.766 7.766 7.755 0.011 RESID 309 (V): HA 3.670 3.670 3.735 -0.065 RESID 309 (V): H 7.592 7.592 7.911 -0.319 RESID 310 (E): HA 4.263 4.263 4.068 0.195 RESID 310 (E): H 7.870 7.870 7.782 0.088 RESID 311 (I): HA 3.776 3.776 4.113 -0.337 RESID 311 (I): H 8.169 8.169 7.465 0.704 RESID 312 (K): HA 4.307 4.307 3.988 0.319 RESID 312 (K): H 8.199 8.199 7.314 0.885 RESID 313 (E): HA 4.026 4.026 4.151 -0.125 RESID 313 (E): H 7.956 7.956 7.661 0.295 RESID 314 (L): HA 4.422 4.422 4.287 0.135 RESID 315 (G): H 8.388 8.388 7.772 0.616 RESID 316 (E): HA 4.081 4.081 4.295 -0.214 RESID 316 (E): H 8.451 8.451 8.170 0.281 RESID 317 (L): HA 4.204 4.204 4.116 0.088 RESID 317 (L): H 8.043 8.043 7.726 0.317 RESID 318 (R): H 8.121 8.121 7.908 0.213 RESID 319 (K): HA 4.292 4.292 3.915 0.377 RESID 319 (K): H 7.705 7.705 8.027 -0.322 RESID 320 (E): HA 4.701 4.701 4.500 0.201 RESID 320 (E): H 7.885 7.885 7.681 0.204 RESID 321 (P): HA 4.457 4.457 4.504 -0.047 RESID 322 (S): HA 4.505 4.505 4.669 -0.164 RESID 322 (S): H 7.917 7.917 8.281 -0.364 N HA C CA CB H RESID 300 (R): ----- -0.197 ----- ----- ----- 0.323 RESID 301 (R): ----- -0.009 ----- ----- ----- -0.846 RESID 305 (K): ----- -0.069 ----- ----- ----- -0.481 RESID 306 (Y): ----- -0.043 ----- ----- ----- -0.384 RESID 307 (K): ----- 0.131 ----- ----- ----- 0.145 RESID 308 (K): ----- -0.054 ----- ----- ----- 0.011 RESID 309 (V): ----- -0.065 ----- ----- ----- -0.319 RESID 310 (E): ----- 0.195 ----- ----- ----- 0.088 RESID 311 (I): ----- -0.337 ----- ----- ----- 0.704 RESID 312 (K): ----- 0.319 ----- ----- ----- 0.885 RESID 313 (E): ----- -0.125 ----- ----- ----- 0.295 RESID 314 (L): ----- 0.135 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.616 RESID 316 (E): ----- -0.214 ----- ----- ----- 0.281 RESID 317 (L): ----- 0.088 ----- ----- ----- 0.317 RESID 318 (R): ----- ----- ----- ----- ----- 0.213 RESID 319 (K): ----- 0.377 ----- ----- ----- -0.322 RESID 320 (E): ----- 0.201 ----- ----- ----- 0.204 RESID 321 (P): ----- -0.047 ----- ----- ----- ----- RESID 322 (S): ----- -0.164 ----- ----- ----- -0.364 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 20 Average Difference: -0.024 +/- 0.200 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: 0.435 ppm Count: 19 Average Difference: -0.065 +/- 0.442 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.815 -0.083 RESID 299 (N): H 8.365 8.365 8.480 -0.115 RESID 300 (R): HA 4.337 4.337 4.523 -0.186 RESID 300 (R): H 8.103 8.103 8.468 -0.365 RESID 301 (R): HA 4.264 4.264 4.253 0.011 RESID 301 (R): H 7.843 7.843 8.103 -0.260 RESID 305 (K): HA 4.090 4.090 4.023 0.067 RESID 305 (K): H 7.969 7.969 8.246 -0.277 RESID 306 (Y): HA 4.384 4.384 4.418 -0.034 RESID 306 (Y): H 7.752 7.752 7.684 0.068 RESID 307 (K): HA 4.103 4.103 4.144 -0.041 RESID 307 (K): H 7.791 7.791 8.460 -0.669 RESID 308 (K): HA 4.010 4.010 4.058 -0.048 RESID 308 (K): H 7.766 7.766 7.541 0.225 RESID 309 (V): HA 3.670 3.670 3.716 -0.046 RESID 309 (V): H 7.592 7.592 7.771 -0.179 RESID 310 (E): HA 4.263 4.263 3.953 0.310 RESID 310 (E): H 7.870 7.870 8.430 -0.560 RESID 311 (I): HA 3.776 3.776 3.721 0.055 RESID 311 (I): H 8.169 8.169 8.107 0.062 RESID 312 (K): HA 4.307 4.307 4.074 0.233 RESID 312 (K): H 8.199 8.199 7.271 0.928 RESID 313 (E): HA 4.026 4.026 4.138 -0.112 RESID 313 (E): H 7.956 7.956 8.252 -0.296 RESID 314 (L): HA 4.422 4.422 4.330 0.092 RESID 315 (G): H 8.388 8.388 7.403 0.985 RESID 316 (E): HA 4.081 4.081 4.076 0.005 RESID 316 (E): H 8.451 8.451 8.141 0.310 RESID 317 (L): HA 4.204 4.204 4.085 0.119 RESID 317 (L): H 8.043 8.043 7.519 0.524 RESID 318 (R): H 8.121 8.121 7.793 0.328 RESID 319 (K): HA 4.292 4.292 4.540 -0.248 RESID 319 (K): H 7.705 7.705 8.161 -0.456 RESID 320 (E): HA 4.701 4.701 4.664 0.037 RESID 320 (E): H 7.885 7.885 8.026 -0.141 RESID 321 (P): HA 4.457 4.457 4.494 -0.037 RESID 322 (S): HA 4.505 4.505 4.745 -0.240 RESID 322 (S): H 7.917 7.917 8.220 -0.303 N HA C CA CB H RESID 300 (R): ----- -0.186 ----- ----- ----- -0.365 RESID 301 (R): ----- 0.011 ----- ----- ----- -0.260 RESID 305 (K): ----- 0.067 ----- ----- ----- -0.277 RESID 306 (Y): ----- -0.034 ----- ----- ----- 0.068 RESID 307 (K): ----- -0.041 ----- ----- ----- -0.669 RESID 308 (K): ----- -0.048 ----- ----- ----- 0.225 RESID 309 (V): ----- -0.046 ----- ----- ----- -0.179 RESID 310 (E): ----- 0.310 ----- ----- ----- -0.560 RESID 311 (I): ----- 0.055 ----- ----- ----- 0.062 RESID 312 (K): ----- 0.233 ----- ----- ----- 0.928 RESID 313 (E): ----- -0.112 ----- ----- ----- -0.296 RESID 314 (L): ----- 0.092 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.985 RESID 316 (E): ----- 0.005 ----- ----- ----- 0.310 RESID 317 (L): ----- 0.119 ----- ----- ----- 0.524 RESID 318 (R): ----- ----- ----- ----- ----- 0.328 RESID 319 (K): ----- -0.248 ----- ----- ----- -0.456 RESID 320 (E): ----- 0.037 ----- ----- ----- -0.141 RESID 321 (P): ----- -0.037 ----- ----- ----- ----- RESID 322 (S): ----- -0.240 ----- ----- ----- -0.303 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 20 Average Difference: -0.009 +/- 0.157 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: 0.451 ppm Count: 19 Average Difference: 0.010 +/- 0.463 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.478 0.254 RESID 299 (N): H 8.365 8.365 8.414 -0.049 RESID 300 (R): HA 4.337 4.337 4.368 -0.031 RESID 300 (R): H 8.103 8.103 7.933 0.170 RESID 301 (R): HA 4.264 4.264 4.363 -0.099 RESID 301 (R): H 7.843 7.843 8.590 -0.747 RESID 305 (K): HA 4.090 4.090 4.058 0.032 RESID 305 (K): H 7.969 7.969 8.541 -0.572 RESID 306 (Y): HA 4.384 4.384 4.547 -0.163 RESID 306 (Y): H 7.752 7.752 8.299 -0.547 RESID 307 (K): HA 4.103 4.103 3.959 0.144 RESID 307 (K): H 7.791 7.791 7.816 -0.025 RESID 308 (K): HA 4.010 4.010 4.132 -0.122 RESID 308 (K): H 7.766 7.766 7.718 0.048 RESID 309 (V): HA 3.670 3.670 3.714 -0.044 RESID 309 (V): H 7.592 7.592 7.736 -0.144 RESID 310 (E): HA 4.263 4.263 4.042 0.221 RESID 310 (E): H 7.870 7.870 8.217 -0.347 RESID 311 (I): HA 3.776 3.776 3.826 -0.050 RESID 311 (I): H 8.169 8.169 7.509 0.660 RESID 312 (K): HA 4.307 4.307 3.943 0.364 RESID 312 (K): H 8.199 8.199 8.043 0.156 RESID 313 (E): HA 4.026 4.026 4.119 -0.093 RESID 313 (E): H 7.956 7.956 8.388 -0.432 RESID 314 (L): HA 4.422 4.422 4.189 0.233 RESID 315 (G): H 8.388 8.388 7.876 0.512 RESID 316 (E): HA 4.081 4.081 4.182 -0.101 RESID 316 (E): H 8.451 8.451 7.932 0.519 RESID 317 (L): HA 4.204 4.204 4.102 0.102 RESID 317 (L): H 8.043 8.043 7.841 0.202 RESID 318 (R): H 8.121 8.121 7.750 0.371 RESID 319 (K): HA 4.292 4.292 4.439 -0.147 RESID 319 (K): H 7.705 7.705 7.782 -0.077 RESID 320 (E): HA 4.701 4.701 4.766 -0.064 RESID 320 (E): H 7.885 7.885 8.182 -0.297 RESID 321 (P): HA 4.457 4.457 4.476 -0.019 RESID 322 (S): HA 4.505 4.505 4.335 0.170 RESID 322 (S): H 7.917 7.917 8.817 -0.900 N HA C CA CB H RESID 300 (R): ----- -0.031 ----- ----- ----- 0.170 RESID 301 (R): ----- -0.099 ----- ----- ----- -0.747 RESID 305 (K): ----- 0.032 ----- ----- ----- -0.572 RESID 306 (Y): ----- -0.163 ----- ----- ----- -0.547 RESID 307 (K): ----- 0.144 ----- ----- ----- -0.025 RESID 308 (K): ----- -0.122 ----- ----- ----- 0.048 RESID 309 (V): ----- -0.044 ----- ----- ----- -0.144 RESID 310 (E): ----- 0.221 ----- ----- ----- -0.347 RESID 311 (I): ----- -0.050 ----- ----- ----- 0.660 RESID 312 (K): ----- 0.364 ----- ----- ----- 0.156 RESID 313 (E): ----- -0.093 ----- ----- ----- -0.432 RESID 314 (L): ----- 0.233 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.512 RESID 316 (E): ----- -0.101 ----- ----- ----- 0.519 RESID 317 (L): ----- 0.102 ----- ----- ----- 0.202 RESID 318 (R): ----- ----- ----- ----- ----- 0.371 RESID 319 (K): ----- -0.147 ----- ----- ----- -0.077 RESID 320 (E): ----- -0.064 ----- ----- ----- -0.297 RESID 321 (P): ----- -0.019 ----- ----- ----- ----- RESID 322 (S): ----- 0.170 ----- ----- ----- -0.900 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 20 Average Difference: -0.050 +/- 0.176 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: 0.437 ppm Count: 19 Average Difference: 0.079 +/- 0.441 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.659 0.073 RESID 299 (N): H 8.365 8.365 8.454 -0.089 RESID 300 (R): HA 4.337 4.337 4.388 -0.051 RESID 300 (R): H 8.103 8.103 7.607 0.496 RESID 301 (R): HA 4.264 4.264 4.316 -0.052 RESID 301 (R): H 7.843 7.843 8.529 -0.686 RESID 305 (K): HA 4.090 4.090 4.168 -0.078 RESID 305 (K): H 7.969 7.969 8.538 -0.569 RESID 306 (Y): HA 4.384 4.384 4.357 0.027 RESID 306 (Y): H 7.752 7.752 8.044 -0.292 RESID 307 (K): HA 4.103 4.103 3.734 0.369 RESID 307 (K): H 7.791 7.791 8.542 -0.751 RESID 308 (K): HA 4.010 4.010 4.020 -0.010 RESID 308 (K): H 7.766 7.766 7.823 -0.057 RESID 309 (V): HA 3.670 3.670 3.746 -0.076 RESID 309 (V): H 7.592 7.592 7.691 -0.099 RESID 310 (E): HA 4.263 4.263 3.813 0.450 RESID 310 (E): H 7.870 7.870 7.790 0.080 RESID 311 (I): HA 3.776 3.776 3.859 -0.083 RESID 311 (I): H 8.169 8.169 8.031 0.138 RESID 312 (K): HA 4.307 4.307 4.025 0.282 RESID 312 (K): H 8.199 8.199 7.122 1.077 RESID 313 (E): HA 4.026 4.026 4.080 -0.054 RESID 313 (E): H 7.956 7.956 8.329 -0.373 RESID 314 (L): HA 4.422 4.422 4.390 0.032 RESID 315 (G): H 8.388 8.388 7.768 0.620 RESID 316 (E): HA 4.081 4.081 4.108 -0.027 RESID 316 (E): H 8.451 8.451 8.396 0.055 RESID 317 (L): HA 4.204 4.204 4.111 0.093 RESID 317 (L): H 8.043 8.043 7.385 0.658 RESID 318 (R): H 8.121 8.121 7.747 0.374 RESID 319 (K): HA 4.292 4.292 4.522 -0.230 RESID 319 (K): H 7.705 7.705 7.938 -0.233 RESID 320 (E): HA 4.701 4.701 4.681 0.020 RESID 320 (E): H 7.885 7.885 8.459 -0.574 RESID 321 (P): HA 4.457 4.457 4.507 -0.050 RESID 322 (S): HA 4.505 4.505 4.469 0.036 RESID 322 (S): H 7.917 7.917 8.120 -0.203 N HA C CA CB H RESID 300 (R): ----- -0.051 ----- ----- ----- 0.496 RESID 301 (R): ----- -0.052 ----- ----- ----- -0.686 RESID 305 (K): ----- -0.078 ----- ----- ----- -0.569 RESID 306 (Y): ----- 0.027 ----- ----- ----- -0.292 RESID 307 (K): ----- 0.369 ----- ----- ----- -0.751 RESID 308 (K): ----- -0.010 ----- ----- ----- -0.057 RESID 309 (V): ----- -0.076 ----- ----- ----- -0.099 RESID 310 (E): ----- 0.450 ----- ----- ----- 0.080 RESID 311 (I): ----- -0.083 ----- ----- ----- 0.138 RESID 312 (K): ----- 0.282 ----- ----- ----- 1.077 RESID 313 (E): ----- -0.054 ----- ----- ----- -0.373 RESID 314 (L): ----- 0.032 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.620 RESID 316 (E): ----- -0.027 ----- ----- ----- 0.055 RESID 317 (L): ----- 0.093 ----- ----- ----- 0.658 RESID 318 (R): ----- ----- ----- ----- ----- 0.374 RESID 319 (K): ----- -0.230 ----- ----- ----- -0.233 RESID 320 (E): ----- 0.020 ----- ----- ----- -0.574 RESID 321 (P): ----- -0.050 ----- ----- ----- ----- RESID 322 (S): ----- 0.036 ----- ----- ----- -0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 20 Average Difference: -0.052 +/- 0.178 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: 0.482 ppm Count: 19 Average Difference: 0.022 +/- 0.495 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.495 0.237 RESID 299 (N): H 8.365 8.365 8.856 -0.491 RESID 300 (R): HA 4.337 4.337 4.159 0.178 RESID 300 (R): H 8.103 8.103 8.116 -0.013 RESID 301 (R): HA 4.264 4.264 4.187 0.077 RESID 301 (R): H 7.843 7.843 7.505 0.338 RESID 305 (K): HA 4.090 4.090 4.053 0.037 RESID 305 (K): H 7.969 7.969 8.409 -0.440 RESID 306 (Y): HA 4.384 4.384 4.124 0.260 RESID 306 (Y): H 7.752 7.752 7.704 0.048 RESID 307 (K): HA 4.103 4.103 3.577 0.526 RESID 307 (K): H 7.791 7.791 8.248 -0.457 RESID 308 (K): HA 4.010 4.010 4.072 -0.062 RESID 308 (K): H 7.766 7.766 7.844 -0.078 RESID 309 (V): HA 3.670 3.670 3.663 0.007 RESID 309 (V): H 7.592 7.592 7.556 0.036 RESID 310 (E): HA 4.263 4.263 3.951 0.312 RESID 310 (E): H 7.870 7.870 7.490 0.380 RESID 311 (I): HA 3.776 3.776 4.006 -0.230 RESID 311 (I): H 8.169 8.169 7.438 0.731 RESID 312 (K): HA 4.307 4.307 3.975 0.332 RESID 312 (K): H 8.199 8.199 7.186 1.013 RESID 313 (E): HA 4.026 4.026 4.119 -0.093 RESID 313 (E): H 7.956 7.956 7.670 0.286 RESID 314 (L): HA 4.422 4.422 4.329 0.093 RESID 315 (G): H 8.388 8.388 7.571 0.817 RESID 316 (E): HA 4.081 4.081 4.166 -0.085 RESID 316 (E): H 8.451 8.451 8.208 0.243 RESID 317 (L): HA 4.204 4.204 4.100 0.104 RESID 317 (L): H 8.043 8.043 7.408 0.635 RESID 318 (R): H 8.121 8.121 7.815 0.306 RESID 319 (K): HA 4.292 4.292 4.495 -0.203 RESID 319 (K): H 7.705 7.705 7.741 -0.036 RESID 320 (E): HA 4.701 4.701 4.705 -0.004 RESID 320 (E): H 7.885 7.885 8.500 -0.615 RESID 321 (P): HA 4.457 4.457 4.487 -0.030 RESID 322 (S): HA 4.505 4.505 4.065 0.440 RESID 322 (S): H 7.917 7.917 8.367 -0.450 N HA C CA CB H RESID 300 (R): ----- 0.178 ----- ----- ----- -0.013 RESID 301 (R): ----- 0.077 ----- ----- ----- 0.338 RESID 305 (K): ----- 0.037 ----- ----- ----- -0.440 RESID 306 (Y): ----- 0.260 ----- ----- ----- 0.048 RESID 307 (K): ----- 0.526 ----- ----- ----- -0.457 RESID 308 (K): ----- -0.062 ----- ----- ----- -0.078 RESID 309 (V): ----- 0.007 ----- ----- ----- 0.036 RESID 310 (E): ----- 0.312 ----- ----- ----- 0.380 RESID 311 (I): ----- -0.230 ----- ----- ----- 0.731 RESID 312 (K): ----- 0.332 ----- ----- ----- 1.013 RESID 313 (E): ----- -0.093 ----- ----- ----- 0.286 RESID 314 (L): ----- 0.093 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.817 RESID 316 (E): ----- -0.085 ----- ----- ----- 0.243 RESID 317 (L): ----- 0.104 ----- ----- ----- 0.635 RESID 318 (R): ----- ----- ----- ----- ----- 0.306 RESID 319 (K): ----- -0.203 ----- ----- ----- -0.036 RESID 320 (E): ----- -0.004 ----- ----- ----- -0.615 RESID 321 (P): ----- -0.030 ----- ----- ----- ----- RESID 322 (S): ----- 0.440 ----- ----- ----- -0.450 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 20 Average Difference: -0.118 +/- 0.219 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: 0.479 ppm Count: 19 Average Difference: -0.119 +/- 0.477 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.814 -0.082 RESID 299 (N): H 8.365 8.365 8.462 -0.097 RESID 300 (R): HA 4.337 4.337 4.448 -0.111 RESID 300 (R): H 8.103 8.103 7.550 0.553 RESID 301 (R): HA 4.264 4.264 4.185 0.079 RESID 301 (R): H 7.843 7.843 8.725 -0.882 RESID 305 (K): HA 4.090 4.090 4.176 -0.086 RESID 305 (K): H 7.969 7.969 8.710 -0.741 RESID 306 (Y): HA 4.384 4.384 4.404 -0.020 RESID 306 (Y): H 7.752 7.752 8.319 -0.567 RESID 307 (K): HA 4.103 4.103 4.250 -0.147 RESID 307 (K): H 7.791 7.791 8.347 -0.556 RESID 308 (K): HA 4.010 4.010 4.148 -0.138 RESID 308 (K): H 7.766 7.766 7.509 0.257 RESID 309 (V): HA 3.670 3.670 3.609 0.061 RESID 309 (V): H 7.592 7.592 7.467 0.125 RESID 310 (E): HA 4.263 4.263 3.983 0.280 RESID 310 (E): H 7.870 7.870 8.082 -0.212 RESID 311 (I): HA 3.776 3.776 3.877 -0.101 RESID 311 (I): H 8.169 8.169 7.354 0.815 RESID 312 (K): HA 4.307 4.307 4.008 0.299 RESID 312 (K): H 8.199 8.199 7.672 0.527 RESID 313 (E): HA 4.026 4.026 4.097 -0.071 RESID 313 (E): H 7.956 7.956 8.381 -0.425 RESID 314 (L): HA 4.422 4.422 4.189 0.233 RESID 315 (G): H 8.388 8.388 7.631 0.757 RESID 316 (E): HA 4.081 4.081 4.050 0.031 RESID 316 (E): H 8.451 8.451 8.299 0.152 RESID 317 (L): HA 4.204 4.204 4.048 0.156 RESID 317 (L): H 8.043 8.043 7.583 0.460 RESID 318 (R): H 8.121 8.121 7.844 0.277 RESID 319 (K): HA 4.292 4.292 4.468 -0.176 RESID 319 (K): H 7.705 7.705 7.991 -0.286 RESID 320 (E): HA 4.701 4.701 4.672 0.029 RESID 320 (E): H 7.885 7.885 8.238 -0.353 RESID 321 (P): HA 4.457 4.457 4.500 -0.043 RESID 322 (S): HA 4.505 4.505 4.493 0.012 RESID 322 (S): H 7.917 7.917 8.602 -0.685 N HA C CA CB H RESID 300 (R): ----- -0.111 ----- ----- ----- 0.553 RESID 301 (R): ----- 0.079 ----- ----- ----- -0.882 RESID 305 (K): ----- -0.086 ----- ----- ----- -0.741 RESID 306 (Y): ----- -0.020 ----- ----- ----- -0.567 RESID 307 (K): ----- -0.147 ----- ----- ----- -0.556 RESID 308 (K): ----- -0.138 ----- ----- ----- 0.257 RESID 309 (V): ----- 0.061 ----- ----- ----- 0.125 RESID 310 (E): ----- 0.280 ----- ----- ----- -0.212 RESID 311 (I): ----- -0.101 ----- ----- ----- 0.815 RESID 312 (K): ----- 0.299 ----- ----- ----- 0.527 RESID 313 (E): ----- -0.071 ----- ----- ----- -0.425 RESID 314 (L): ----- 0.233 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.757 RESID 316 (E): ----- 0.031 ----- ----- ----- 0.152 RESID 317 (L): ----- 0.156 ----- ----- ----- 0.460 RESID 318 (R): ----- ----- ----- ----- ----- 0.277 RESID 319 (K): ----- -0.176 ----- ----- ----- -0.286 RESID 320 (E): ----- 0.029 ----- ----- ----- -0.353 RESID 321 (P): ----- -0.043 ----- ----- ----- ----- RESID 322 (S): ----- 0.012 ----- ----- ----- -0.685 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 20 Average Difference: -0.037 +/- 0.182 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: 0.517 ppm Count: 19 Average Difference: 0.046 +/- 0.529 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.639 0.093 RESID 299 (N): H 8.365 8.365 8.714 -0.349 RESID 300 (R): HA 4.337 4.337 4.519 -0.182 RESID 300 (R): H 8.103 8.103 7.747 0.356 RESID 301 (R): HA 4.264 4.264 4.163 0.101 RESID 301 (R): H 7.843 7.843 8.598 -0.755 RESID 305 (K): HA 4.090 4.090 4.145 -0.055 RESID 305 (K): H 7.969 7.969 8.516 -0.547 RESID 306 (Y): HA 4.384 4.384 4.415 -0.031 RESID 306 (Y): H 7.752 7.752 7.863 -0.111 RESID 307 (K): HA 4.103 4.103 3.863 0.240 RESID 307 (K): H 7.791 7.791 8.666 -0.875 RESID 308 (K): HA 4.010 4.010 4.030 -0.020 RESID 308 (K): H 7.766 7.766 7.731 0.035 RESID 309 (V): HA 3.670 3.670 3.596 0.074 RESID 309 (V): H 7.592 7.592 8.113 -0.521 RESID 310 (E): HA 4.263 4.263 3.963 0.300 RESID 310 (E): H 7.870 7.870 7.476 0.394 RESID 311 (I): HA 3.776 3.776 3.641 0.135 RESID 311 (I): H 8.169 8.169 7.330 0.839 RESID 312 (K): HA 4.307 4.307 3.941 0.366 RESID 312 (K): H 8.199 8.199 8.057 0.142 RESID 313 (E): HA 4.026 4.026 4.131 -0.105 RESID 313 (E): H 7.956 7.956 7.681 0.275 RESID 314 (L): HA 4.422 4.422 4.113 0.309 RESID 315 (G): H 8.388 8.388 7.534 0.854 RESID 316 (E): HA 4.081 4.081 4.146 -0.065 RESID 316 (E): H 8.451 8.451 7.953 0.498 RESID 317 (L): HA 4.204 4.204 4.194 0.010 RESID 317 (L): H 8.043 8.043 7.834 0.209 RESID 318 (R): H 8.121 8.121 7.682 0.439 RESID 319 (K): HA 4.292 4.292 4.456 -0.164 RESID 319 (K): H 7.705 7.705 8.184 -0.479 RESID 320 (E): HA 4.701 4.701 4.759 -0.058 RESID 320 (E): H 7.885 7.885 7.825 0.060 RESID 321 (P): HA 4.457 4.457 4.539 -0.082 RESID 322 (S): HA 4.505 4.505 4.814 -0.309 RESID 322 (S): H 7.917 7.917 8.288 -0.371 N HA C CA CB H RESID 300 (R): ----- -0.182 ----- ----- ----- 0.356 RESID 301 (R): ----- 0.101 ----- ----- ----- -0.755 RESID 305 (K): ----- -0.055 ----- ----- ----- -0.547 RESID 306 (Y): ----- -0.031 ----- ----- ----- -0.111 RESID 307 (K): ----- 0.240 ----- ----- ----- -0.875 RESID 308 (K): ----- -0.020 ----- ----- ----- 0.035 RESID 309 (V): ----- 0.074 ----- ----- ----- -0.521 RESID 310 (E): ----- 0.300 ----- ----- ----- 0.394 RESID 311 (I): ----- 0.135 ----- ----- ----- 0.839 RESID 312 (K): ----- 0.366 ----- ----- ----- 0.142 RESID 313 (E): ----- -0.105 ----- ----- ----- 0.275 RESID 314 (L): ----- 0.309 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.854 RESID 316 (E): ----- -0.065 ----- ----- ----- 0.498 RESID 317 (L): ----- 0.010 ----- ----- ----- 0.209 RESID 318 (R): ----- ----- ----- ----- ----- 0.439 RESID 319 (K): ----- -0.164 ----- ----- ----- -0.479 RESID 320 (E): ----- -0.058 ----- ----- ----- 0.060 RESID 321 (P): ----- -0.082 ----- ----- ----- ----- RESID 322 (S): ----- -0.309 ----- ----- ----- -0.371 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 20 Average Difference: -0.047 +/- 0.193 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: 0.498 ppm Count: 19 Average Difference: -0.005 +/- 0.511 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.699 0.033 RESID 299 (N): H 8.365 8.365 8.584 -0.219 RESID 300 (R): HA 4.337 4.337 4.398 -0.061 RESID 300 (R): H 8.103 8.103 8.143 -0.040 RESID 301 (R): HA 4.264 4.264 4.173 0.091 RESID 301 (R): H 7.843 7.843 8.058 -0.215 RESID 305 (K): HA 4.090 4.090 4.156 -0.066 RESID 305 (K): H 7.969 7.969 8.493 -0.524 RESID 306 (Y): HA 4.384 4.384 4.370 0.014 RESID 306 (Y): H 7.752 7.752 8.248 -0.496 RESID 307 (K): HA 4.103 4.103 4.383 -0.280 RESID 307 (K): H 7.791 7.791 8.475 -0.684 RESID 308 (K): HA 4.010 4.010 4.168 -0.158 RESID 308 (K): H 7.766 7.766 7.508 0.258 RESID 309 (V): HA 3.670 3.670 3.818 -0.148 RESID 309 (V): H 7.592 7.592 7.214 0.378 RESID 310 (E): HA 4.263 4.263 4.041 0.222 RESID 310 (E): H 7.870 7.870 8.342 -0.472 RESID 311 (I): HA 3.776 3.776 3.720 0.056 RESID 311 (I): H 8.169 8.169 8.512 -0.343 RESID 312 (K): HA 4.307 4.307 4.004 0.303 RESID 312 (K): H 8.199 8.199 7.696 0.503 RESID 313 (E): HA 4.026 4.026 4.129 -0.103 RESID 313 (E): H 7.956 7.956 7.896 0.060 RESID 314 (L): HA 4.422 4.422 4.254 0.168 RESID 315 (G): H 8.388 8.388 7.581 0.807 RESID 316 (E): HA 4.081 4.081 4.074 0.007 RESID 316 (E): H 8.451 8.451 8.397 0.054 RESID 317 (L): HA 4.204 4.204 4.087 0.117 RESID 317 (L): H 8.043 8.043 7.568 0.475 RESID 318 (R): H 8.121 8.121 7.868 0.253 RESID 319 (K): HA 4.292 4.292 4.405 -0.113 RESID 319 (K): H 7.705 7.705 7.892 -0.187 RESID 320 (E): HA 4.701 4.701 4.759 -0.058 RESID 320 (E): H 7.885 7.885 8.529 -0.644 RESID 321 (P): HA 4.457 4.457 4.432 0.025 RESID 322 (S): HA 4.505 4.505 4.438 0.067 RESID 322 (S): H 7.917 7.917 8.214 -0.297 N HA C CA CB H RESID 300 (R): ----- -0.061 ----- ----- ----- -0.040 RESID 301 (R): ----- 0.091 ----- ----- ----- -0.215 RESID 305 (K): ----- -0.066 ----- ----- ----- -0.524 RESID 306 (Y): ----- 0.014 ----- ----- ----- -0.496 RESID 307 (K): ----- -0.280 ----- ----- ----- -0.684 RESID 308 (K): ----- -0.158 ----- ----- ----- 0.258 RESID 309 (V): ----- -0.148 ----- ----- ----- 0.378 RESID 310 (E): ----- 0.222 ----- ----- ----- -0.472 RESID 311 (I): ----- 0.056 ----- ----- ----- -0.343 RESID 312 (K): ----- 0.303 ----- ----- ----- 0.503 RESID 313 (E): ----- -0.103 ----- ----- ----- 0.060 RESID 314 (L): ----- 0.168 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.807 RESID 316 (E): ----- 0.007 ----- ----- ----- 0.054 RESID 317 (L): ----- 0.117 ----- ----- ----- 0.475 RESID 318 (R): ----- ----- ----- ----- ----- 0.253 RESID 319 (K): ----- -0.113 ----- ----- ----- -0.187 RESID 320 (E): ----- -0.058 ----- ----- ----- -0.644 RESID 321 (P): ----- 0.025 ----- ----- ----- ----- RESID 322 (S): ----- 0.067 ----- ----- ----- -0.297 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 20 Average Difference: -0.023 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 19 Average Difference: 0.070 +/- 0.427 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.784 -0.052 RESID 299 (N): H 8.365 8.365 8.537 -0.172 RESID 300 (R): HA 4.337 4.337 4.567 -0.230 RESID 300 (R): H 8.103 8.103 8.507 -0.404 RESID 301 (R): HA 4.264 4.264 4.129 0.135 RESID 301 (R): H 7.843 7.843 8.659 -0.816 RESID 305 (K): HA 4.090 4.090 4.142 -0.052 RESID 305 (K): H 7.969 7.969 8.452 -0.483 RESID 306 (Y): HA 4.384 4.384 4.284 0.100 RESID 306 (Y): H 7.752 7.752 8.192 -0.440 RESID 307 (K): HA 4.103 4.103 4.197 -0.094 RESID 307 (K): H 7.791 7.791 7.828 -0.037 RESID 308 (K): HA 4.010 4.010 4.046 -0.036 RESID 308 (K): H 7.766 7.766 7.699 0.067 RESID 309 (V): HA 3.670 3.670 3.634 0.036 RESID 309 (V): H 7.592 7.592 7.474 0.118 RESID 310 (E): HA 4.263 4.263 3.804 0.459 RESID 310 (E): H 7.870 7.870 7.558 0.312 RESID 311 (I): HA 3.776 3.776 3.924 -0.148 RESID 311 (I): H 8.169 8.169 8.070 0.099 RESID 312 (K): HA 4.307 4.307 3.977 0.330 RESID 312 (K): H 8.199 8.199 7.532 0.667 RESID 313 (E): HA 4.026 4.026 4.100 -0.074 RESID 313 (E): H 7.956 7.956 8.134 -0.178 RESID 314 (L): HA 4.422 4.422 4.431 -0.009 RESID 315 (G): H 8.388 8.388 7.415 0.973 RESID 316 (E): HA 4.081 4.081 4.036 0.045 RESID 316 (E): H 8.451 8.451 8.078 0.373 RESID 317 (L): HA 4.204 4.204 4.070 0.134 RESID 317 (L): H 8.043 8.043 7.429 0.614 RESID 318 (R): H 8.121 8.121 8.029 0.092 RESID 319 (K): HA 4.292 4.292 4.481 -0.189 RESID 319 (K): H 7.705 7.705 7.805 -0.100 RESID 320 (E): HA 4.701 4.701 4.678 0.023 RESID 320 (E): H 7.885 7.885 8.260 -0.375 RESID 321 (P): HA 4.457 4.457 4.467 -0.010 RESID 322 (S): HA 4.505 4.505 4.761 -0.256 RESID 322 (S): H 7.917 7.917 8.226 -0.309 N HA C CA CB H RESID 300 (R): ----- -0.230 ----- ----- ----- -0.404 RESID 301 (R): ----- 0.135 ----- ----- ----- -0.816 RESID 305 (K): ----- -0.052 ----- ----- ----- -0.483 RESID 306 (Y): ----- 0.100 ----- ----- ----- -0.440 RESID 307 (K): ----- -0.094 ----- ----- ----- -0.037 RESID 308 (K): ----- -0.036 ----- ----- ----- 0.067 RESID 309 (V): ----- 0.036 ----- ----- ----- 0.118 RESID 310 (E): ----- 0.459 ----- ----- ----- 0.312 RESID 311 (I): ----- -0.148 ----- ----- ----- 0.099 RESID 312 (K): ----- 0.330 ----- ----- ----- 0.667 RESID 313 (E): ----- -0.074 ----- ----- ----- -0.178 RESID 314 (L): ----- -0.009 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.973 RESID 316 (E): ----- 0.045 ----- ----- ----- 0.373 RESID 317 (L): ----- 0.134 ----- ----- ----- 0.614 RESID 318 (R): ----- ----- ----- ----- ----- 0.092 RESID 319 (K): ----- -0.189 ----- ----- ----- -0.100 RESID 320 (E): ----- 0.023 ----- ----- ----- -0.375 RESID 321 (P): ----- -0.010 ----- ----- ----- ----- RESID 322 (S): ----- -0.256 ----- ----- ----- -0.309 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 20 Average Difference: -0.023 +/- 0.188 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: 0.436 ppm Count: 19 Average Difference: 0.000 +/- 0.448 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.732 4.732 4.512 0.220 RESID 299 (N): H 8.365 8.365 8.450 -0.085 RESID 300 (R): HA 4.337 4.337 4.378 -0.041 RESID 300 (R): H 8.103 8.103 7.978 0.125 RESID 301 (R): HA 4.264 4.264 4.398 -0.134 RESID 301 (R): H 7.843 7.843 8.472 -0.629 RESID 305 (K): HA 4.090 4.090 4.192 -0.102 RESID 305 (K): H 7.969 7.969 8.228 -0.259 RESID 306 (Y): HA 4.384 4.384 4.228 0.156 RESID 306 (Y): H 7.752 7.752 8.181 -0.429 RESID 307 (K): HA 4.103 4.103 4.005 0.098 RESID 307 (K): H 7.791 7.791 8.591 -0.800 RESID 308 (K): HA 4.010 4.010 4.072 -0.062 RESID 308 (K): H 7.766 7.766 7.900 -0.134 RESID 309 (V): HA 3.670 3.670 3.608 0.062 RESID 309 (V): H 7.592 7.592 7.196 0.396 RESID 310 (E): HA 4.263 4.263 3.734 0.529 RESID 310 (E): H 7.870 7.870 7.877 -0.007 RESID 311 (I): HA 3.776 3.776 3.591 0.185 RESID 311 (I): H 8.169 8.169 7.399 0.770 RESID 312 (K): HA 4.307 4.307 4.041 0.266 RESID 312 (K): H 8.199 8.199 7.638 0.561 RESID 313 (E): HA 4.026 4.026 4.098 -0.072 RESID 313 (E): H 7.956 7.956 7.936 0.020 RESID 314 (L): HA 4.422 4.422 4.381 0.041 RESID 315 (G): H 8.388 8.388 7.902 0.486 RESID 316 (E): HA 4.081 4.081 4.222 -0.141 RESID 316 (E): H 8.451 8.451 8.417 0.034 RESID 317 (L): HA 4.204 4.204 4.397 -0.193 RESID 317 (L): H 8.043 8.043 8.216 -0.173 RESID 318 (R): H 8.121 8.121 8.024 0.097 RESID 319 (K): HA 4.292 4.292 4.266 0.026 RESID 319 (K): H 7.705 7.705 7.657 0.048 RESID 320 (E): HA 4.701 4.701 4.804 -0.103 RESID 320 (E): H 7.885 7.885 7.708 0.177 RESID 321 (P): HA 4.457 4.457 4.716 -0.259 RESID 322 (S): HA 4.505 4.505 4.846 -0.341 RESID 322 (S): H 7.917 7.917 8.195 -0.278 N HA C CA CB H RESID 300 (R): ----- -0.041 ----- ----- ----- 0.125 RESID 301 (R): ----- -0.134 ----- ----- ----- -0.629 RESID 305 (K): ----- -0.102 ----- ----- ----- -0.259 RESID 306 (Y): ----- 0.156 ----- ----- ----- -0.429 RESID 307 (K): ----- 0.098 ----- ----- ----- -0.800 RESID 308 (K): ----- -0.062 ----- ----- ----- -0.134 RESID 309 (V): ----- 0.062 ----- ----- ----- 0.396 RESID 310 (E): ----- 0.529 ----- ----- ----- -0.007 RESID 311 (I): ----- 0.185 ----- ----- ----- 0.770 RESID 312 (K): ----- 0.266 ----- ----- ----- 0.561 RESID 313 (E): ----- -0.072 ----- ----- ----- 0.020 RESID 314 (L): ----- 0.041 ----- ----- ----- ----- RESID 315 (G): ----- ----- ----- ----- ----- 0.486 RESID 316 (E): ----- -0.141 ----- ----- ----- 0.034 RESID 317 (L): ----- -0.193 ----- ----- ----- -0.173 RESID 318 (R): ----- ----- ----- ----- ----- 0.097 RESID 319 (K): ----- 0.026 ----- ----- ----- 0.048 RESID 320 (E): ----- -0.103 ----- ----- ----- 0.177 RESID 321 (P): ----- -0.259 ----- ----- ----- ----- RESID 322 (S): ----- -0.341 ----- ----- ----- -0.278 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: 20 Average Difference: -0.027 +/- 0.219 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: 0.383 ppm Count: 19 Average Difference: 0.004 +/- 0.393 ppm