For BMRB entry 18162: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.284 0.046 RESID 2 (L): H 8.260 8.260 7.944 0.316 RESID 3 (Y): HA 4.630 4.630 4.500 0.130 RESID 3 (Y): H 8.270 8.270 8.390 -0.120 RESID 4 (E): HA 4.260 4.260 4.486 -0.226 RESID 4 (E): H 8.330 8.330 8.744 -0.414 RESID 5 (N): HA 4.690 4.690 4.659 0.031 RESID 5 (N): H 8.480 8.480 8.480 -0.000 RESID 6 (K): HA 4.650 4.650 4.584 0.066 RESID 6 (K): H 8.130 8.130 8.451 -0.321 RESID 7 (P): HA 4.380 4.380 4.559 -0.179 RESID 8 (R): HA 4.310 4.310 4.387 -0.077 RESID 8 (R): H 8.490 8.490 8.024 0.466 RESID 9 (R): HA 4.650 4.650 4.532 0.118 RESID 9 (R): H 8.330 8.330 8.433 -0.103 RESID 10 (P): HA 4.420 4.420 3.988 0.432 RESID 11 (Y): HA 4.630 4.630 4.583 0.047 RESID 11 (Y): H 8.040 8.040 8.005 0.035 RESID 12 (I): HA 4.190 4.190 4.190 0.000 RESID 12 (I): H 7.940 7.940 7.708 0.232 N HA C CA CB H RESID 3 (Y): ----- 0.130 ----- ----- ----- -0.120 RESID 4 (E): ----- -0.226 ----- ----- ----- -0.414 RESID 5 (N): ----- 0.031 ----- ----- ----- -0.000 RESID 6 (K): ----- 0.066 ----- ----- ----- -0.321 RESID 7 (P): ----- -0.179 ----- ----- ----- ----- RESID 8 (R): ----- -0.077 ----- ----- ----- 0.466 RESID 9 (R): ----- 0.118 ----- ----- ----- -0.103 RESID 10 (P): ----- 0.432 ----- ----- ----- ----- RESID 11 (Y): ----- 0.047 ----- ----- ----- 0.035 RESID 12 (I): ----- 0.000 ----- ----- ----- 0.232 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 11 Average Difference: -0.035 +/- 0.174 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: 0.273 ppm Count: 9 Average Difference: -0.010 +/- 0.290 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.123 0.207 RESID 2 (L): H 8.260 8.260 8.447 -0.187 RESID 3 (Y): HA 4.630 4.630 4.463 0.167 RESID 3 (Y): H 8.270 8.270 7.825 0.445 RESID 4 (E): HA 4.260 4.260 4.288 -0.028 RESID 4 (E): H 8.330 8.330 8.497 -0.167 RESID 5 (N): HA 4.690 4.690 4.721 -0.031 RESID 5 (N): H 8.480 8.480 8.380 0.100 RESID 6 (K): HA 4.650 4.650 4.470 0.180 RESID 6 (K): H 8.130 8.130 8.541 -0.411 RESID 7 (P): HA 4.380 4.380 4.650 -0.270 RESID 8 (R): HA 4.310 4.310 4.404 -0.094 RESID 8 (R): H 8.490 8.490 8.255 0.235 RESID 9 (R): HA 4.650 4.650 4.680 -0.030 RESID 9 (R): H 8.330 8.330 8.453 -0.123 RESID 10 (P): HA 4.420 4.420 4.346 0.074 RESID 11 (Y): HA 4.630 4.630 4.082 0.548 RESID 11 (Y): H 8.040 8.040 7.998 0.042 RESID 12 (I): HA 4.190 4.190 4.331 -0.141 RESID 12 (I): H 7.940 7.940 7.474 0.466 N HA C CA CB H RESID 3 (Y): ----- 0.167 ----- ----- ----- 0.445 RESID 4 (E): ----- -0.028 ----- ----- ----- -0.167 RESID 5 (N): ----- -0.031 ----- ----- ----- 0.100 RESID 6 (K): ----- 0.180 ----- ----- ----- -0.411 RESID 7 (P): ----- -0.270 ----- ----- ----- ----- RESID 8 (R): ----- -0.094 ----- ----- ----- 0.235 RESID 9 (R): ----- -0.030 ----- ----- ----- -0.123 RESID 10 (P): ----- 0.074 ----- ----- ----- ----- RESID 11 (Y): ----- 0.548 ----- ----- ----- 0.042 RESID 12 (I): ----- -0.141 ----- ----- ----- 0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 11 Average Difference: -0.053 +/- 0.220 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: 0.285 ppm Count: 9 Average Difference: -0.044 +/- 0.298 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.465 -0.135 RESID 2 (L): H 8.260 8.260 8.199 0.061 RESID 3 (Y): HA 4.630 4.630 4.606 0.024 RESID 3 (Y): H 8.270 8.270 8.188 0.082 RESID 4 (E): HA 4.260 4.260 4.156 0.104 RESID 4 (E): H 8.330 8.330 8.659 -0.329 RESID 5 (N): HA 4.690 4.690 4.707 -0.017 RESID 5 (N): H 8.480 8.480 8.482 -0.002 RESID 6 (K): HA 4.650 4.650 4.267 0.383 RESID 6 (K): H 8.130 8.130 8.542 -0.412 RESID 7 (P): HA 4.380 4.380 4.546 -0.166 RESID 8 (R): HA 4.310 4.310 4.364 -0.054 RESID 8 (R): H 8.490 8.490 8.205 0.285 RESID 9 (R): HA 4.650 4.650 4.632 0.018 RESID 9 (R): H 8.330 8.330 8.387 -0.057 RESID 10 (P): HA 4.420 4.420 4.402 0.018 RESID 11 (Y): HA 4.630 4.630 4.158 0.472 RESID 11 (Y): H 8.040 8.040 7.874 0.166 RESID 12 (I): HA 4.190 4.190 3.963 0.227 RESID 12 (I): H 7.940 7.940 8.095 -0.155 N HA C CA CB H RESID 3 (Y): ----- 0.024 ----- ----- ----- 0.082 RESID 4 (E): ----- 0.104 ----- ----- ----- -0.329 RESID 5 (N): ----- -0.017 ----- ----- ----- -0.002 RESID 6 (K): ----- 0.383 ----- ----- ----- -0.412 RESID 7 (P): ----- -0.166 ----- ----- ----- ----- RESID 8 (R): ----- -0.054 ----- ----- ----- 0.285 RESID 9 (R): ----- 0.018 ----- ----- ----- -0.057 RESID 10 (P): ----- 0.018 ----- ----- ----- ----- RESID 11 (Y): ----- 0.472 ----- ----- ----- 0.166 RESID 12 (I): ----- 0.227 ----- ----- ----- -0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 11 Average Difference: -0.079 +/- 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: 0.217 ppm Count: 9 Average Difference: 0.040 +/- 0.227 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.544 -0.214 RESID 2 (L): H 8.260 8.260 7.607 0.653 RESID 3 (Y): HA 4.630 4.630 4.435 0.195 RESID 3 (Y): H 8.270 8.270 8.956 -0.686 RESID 4 (E): HA 4.260 4.260 4.106 0.154 RESID 4 (E): H 8.330 8.330 7.892 0.438 RESID 5 (N): HA 4.690 4.690 4.754 -0.064 RESID 5 (N): H 8.480 8.480 8.392 0.088 RESID 6 (K): HA 4.650 4.650 4.644 0.006 RESID 6 (K): H 8.130 8.130 8.273 -0.143 RESID 7 (P): HA 4.380 4.380 4.675 -0.295 RESID 8 (R): HA 4.310 4.310 4.434 -0.124 RESID 8 (R): H 8.490 8.490 8.031 0.459 RESID 9 (R): HA 4.650 4.650 4.335 0.315 RESID 9 (R): H 8.330 8.330 8.488 -0.158 RESID 10 (P): HA 4.420 4.420 4.362 0.058 RESID 11 (Y): HA 4.630 4.630 4.221 0.409 RESID 11 (Y): H 8.040 8.040 8.389 -0.349 RESID 12 (I): HA 4.190 4.190 3.946 0.244 RESID 12 (I): H 7.940 7.940 7.591 0.349 N HA C CA CB H RESID 3 (Y): ----- 0.195 ----- ----- ----- -0.686 RESID 4 (E): ----- 0.154 ----- ----- ----- 0.438 RESID 5 (N): ----- -0.064 ----- ----- ----- 0.088 RESID 6 (K): ----- 0.006 ----- ----- ----- -0.143 RESID 7 (P): ----- -0.295 ----- ----- ----- ----- RESID 8 (R): ----- -0.124 ----- ----- ----- 0.459 RESID 9 (R): ----- 0.315 ----- ----- ----- -0.158 RESID 10 (P): ----- 0.058 ----- ----- ----- ----- RESID 11 (Y): ----- 0.409 ----- ----- ----- -0.349 RESID 12 (I): ----- 0.244 ----- ----- ----- 0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 11 Average Difference: -0.062 +/- 0.224 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: 9 Average Difference: -0.072 +/- 0.440 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.426 -0.096 RESID 2 (L): H 8.260 8.260 7.818 0.442 RESID 3 (Y): HA 4.630 4.630 4.452 0.178 RESID 3 (Y): H 8.270 8.270 8.438 -0.168 RESID 4 (E): HA 4.260 4.260 4.071 0.189 RESID 4 (E): H 8.330 8.330 8.206 0.124 RESID 5 (N): HA 4.690 4.690 4.829 -0.139 RESID 5 (N): H 8.480 8.480 7.866 0.614 RESID 6 (K): HA 4.650 4.650 4.586 0.064 RESID 6 (K): H 8.130 8.130 8.520 -0.390 RESID 7 (P): HA 4.380 4.380 4.500 -0.120 RESID 8 (R): HA 4.310 4.310 4.379 -0.069 RESID 8 (R): H 8.490 8.490 8.061 0.429 RESID 9 (R): HA 4.650 4.650 4.443 0.207 RESID 9 (R): H 8.330 8.330 8.439 -0.109 RESID 10 (P): HA 4.420 4.420 4.284 0.136 RESID 11 (Y): HA 4.630 4.630 4.477 0.153 RESID 11 (Y): H 8.040 8.040 8.415 -0.375 RESID 12 (I): HA 4.190 4.190 3.867 0.323 RESID 12 (I): H 7.940 7.940 8.536 -0.596 N HA C CA CB H RESID 3 (Y): ----- 0.178 ----- ----- ----- -0.168 RESID 4 (E): ----- 0.189 ----- ----- ----- 0.124 RESID 5 (N): ----- -0.139 ----- ----- ----- 0.614 RESID 6 (K): ----- 0.064 ----- ----- ----- -0.390 RESID 7 (P): ----- -0.120 ----- ----- ----- ----- RESID 8 (R): ----- -0.069 ----- ----- ----- 0.429 RESID 9 (R): ----- 0.207 ----- ----- ----- -0.109 RESID 10 (P): ----- 0.136 ----- ----- ----- ----- RESID 11 (Y): ----- 0.153 ----- ----- ----- -0.375 RESID 12 (I): ----- 0.323 ----- ----- ----- -0.596 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 11 Average Difference: -0.075 +/- 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: 0.403 ppm Count: 9 Average Difference: 0.003 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.103 0.227 RESID 2 (L): H 8.260 8.260 8.117 0.143 RESID 3 (Y): HA 4.630 4.630 4.504 0.126 RESID 3 (Y): H 8.270 8.270 7.825 0.445 RESID 4 (E): HA 4.260 4.260 4.305 -0.045 RESID 4 (E): H 8.330 8.330 8.463 -0.133 RESID 5 (N): HA 4.690 4.690 4.790 -0.100 RESID 5 (N): H 8.480 8.480 8.444 0.036 RESID 6 (K): HA 4.650 4.650 4.454 0.196 RESID 6 (K): H 8.130 8.130 8.551 -0.421 RESID 7 (P): HA 4.380 4.380 4.605 -0.225 RESID 8 (R): HA 4.310 4.310 4.371 -0.061 RESID 8 (R): H 8.490 8.490 8.321 0.169 RESID 9 (R): HA 4.650 4.650 4.584 0.066 RESID 9 (R): H 8.330 8.330 8.140 0.190 RESID 10 (P): HA 4.420 4.420 4.347 0.073 RESID 11 (Y): HA 4.630 4.630 4.363 0.267 RESID 11 (Y): H 8.040 8.040 8.494 -0.454 RESID 12 (I): HA 4.190 4.190 4.301 -0.111 RESID 12 (I): H 7.940 7.940 8.230 -0.290 N HA C CA CB H RESID 3 (Y): ----- 0.126 ----- ----- ----- 0.445 RESID 4 (E): ----- -0.045 ----- ----- ----- -0.133 RESID 5 (N): ----- -0.100 ----- ----- ----- 0.036 RESID 6 (K): ----- 0.196 ----- ----- ----- -0.421 RESID 7 (P): ----- -0.225 ----- ----- ----- ----- RESID 8 (R): ----- -0.061 ----- ----- ----- 0.169 RESID 9 (R): ----- 0.066 ----- ----- ----- 0.190 RESID 10 (P): ----- 0.073 ----- ----- ----- ----- RESID 11 (Y): ----- 0.267 ----- ----- ----- -0.454 RESID 12 (I): ----- -0.111 ----- ----- ----- -0.290 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: 11 Average Difference: -0.038 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.292 ppm Count: 9 Average Difference: 0.035 +/- 0.308 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.130 0.200 RESID 2 (L): H 8.260 8.260 8.510 -0.250 RESID 3 (Y): HA 4.630 4.630 4.481 0.149 RESID 3 (Y): H 8.270 8.270 7.888 0.382 RESID 4 (E): HA 4.260 4.260 4.318 -0.058 RESID 4 (E): H 8.330 8.330 8.494 -0.164 RESID 5 (N): HA 4.690 4.690 4.814 -0.124 RESID 5 (N): H 8.480 8.480 8.517 -0.037 RESID 6 (K): HA 4.650 4.650 4.633 0.017 RESID 6 (K): H 8.130 8.130 8.459 -0.329 RESID 7 (P): HA 4.380 4.380 4.576 -0.196 RESID 8 (R): HA 4.310 4.310 4.279 0.031 RESID 8 (R): H 8.490 8.490 8.106 0.384 RESID 9 (R): HA 4.650 4.650 4.507 0.143 RESID 9 (R): H 8.330 8.330 8.447 -0.117 RESID 10 (P): HA 4.420 4.420 4.440 -0.020 RESID 11 (Y): HA 4.630 4.630 4.216 0.414 RESID 11 (Y): H 8.040 8.040 7.530 0.510 RESID 12 (I): HA 4.190 4.190 3.975 0.215 RESID 12 (I): H 7.940 7.940 8.276 -0.336 N HA C CA CB H RESID 3 (Y): ----- 0.149 ----- ----- ----- 0.382 RESID 4 (E): ----- -0.058 ----- ----- ----- -0.164 RESID 5 (N): ----- -0.124 ----- ----- ----- -0.037 RESID 6 (K): ----- 0.017 ----- ----- ----- -0.329 RESID 7 (P): ----- -0.196 ----- ----- ----- ----- RESID 8 (R): ----- 0.031 ----- ----- ----- 0.384 RESID 9 (R): ----- 0.143 ----- ----- ----- -0.117 RESID 10 (P): ----- -0.020 ----- ----- ----- ----- RESID 11 (Y): ----- 0.414 ----- ----- ----- 0.510 RESID 12 (I): ----- 0.215 ----- ----- ----- -0.336 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: 11 Average Difference: -0.070 +/- 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: 0.313 ppm Count: 9 Average Difference: -0.005 +/- 0.331 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.276 0.054 RESID 2 (L): H 8.260 8.260 7.709 0.551 RESID 3 (Y): HA 4.630 4.630 4.290 0.340 RESID 3 (Y): H 8.270 8.270 8.292 -0.022 RESID 4 (E): HA 4.260 4.260 4.130 0.130 RESID 4 (E): H 8.330 8.330 8.812 -0.482 RESID 5 (N): HA 4.690 4.690 4.798 -0.108 RESID 5 (N): H 8.480 8.480 7.844 0.636 RESID 6 (K): HA 4.650 4.650 4.650 -0.000 RESID 6 (K): H 8.130 8.130 8.430 -0.300 RESID 7 (P): HA 4.380 4.380 4.531 -0.151 RESID 8 (R): HA 4.310 4.310 4.415 -0.105 RESID 8 (R): H 8.490 8.490 8.312 0.178 RESID 9 (R): HA 4.650 4.650 4.654 -0.004 RESID 9 (R): H 8.330 8.330 8.460 -0.130 RESID 10 (P): HA 4.420 4.420 4.388 0.032 RESID 11 (Y): HA 4.630 4.630 4.088 0.542 RESID 11 (Y): H 8.040 8.040 8.081 -0.041 RESID 12 (I): HA 4.190 4.190 4.217 -0.027 RESID 12 (I): H 7.940 7.940 7.777 0.163 N HA C CA CB H RESID 3 (Y): ----- 0.340 ----- ----- ----- -0.022 RESID 4 (E): ----- 0.130 ----- ----- ----- -0.482 RESID 5 (N): ----- -0.108 ----- ----- ----- 0.636 RESID 6 (K): ----- -0.000 ----- ----- ----- -0.300 RESID 7 (P): ----- -0.151 ----- ----- ----- ----- RESID 8 (R): ----- -0.105 ----- ----- ----- 0.178 RESID 9 (R): ----- -0.004 ----- ----- ----- -0.130 RESID 10 (P): ----- 0.032 ----- ----- ----- ----- RESID 11 (Y): ----- 0.542 ----- ----- ----- -0.041 RESID 12 (I): ----- -0.027 ----- ----- ----- 0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 11 Average Difference: -0.064 +/- 0.208 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: 0.351 ppm Count: 9 Average Difference: -0.061 +/- 0.367 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.124 0.206 RESID 2 (L): H 8.260 8.260 8.476 -0.216 RESID 3 (Y): HA 4.630 4.630 4.509 0.121 RESID 3 (Y): H 8.270 8.270 7.869 0.401 RESID 4 (E): HA 4.260 4.260 4.371 -0.111 RESID 4 (E): H 8.330 8.330 8.602 -0.272 RESID 5 (N): HA 4.690 4.690 4.748 -0.058 RESID 5 (N): H 8.480 8.480 8.632 -0.152 RESID 6 (K): HA 4.650 4.650 4.316 0.334 RESID 6 (K): H 8.130 8.130 8.423 -0.293 RESID 7 (P): HA 4.380 4.380 4.610 -0.230 RESID 8 (R): HA 4.310 4.310 4.357 -0.047 RESID 8 (R): H 8.490 8.490 8.190 0.300 RESID 9 (R): HA 4.650 4.650 4.429 0.221 RESID 9 (R): H 8.330 8.330 8.183 0.147 RESID 10 (P): HA 4.420 4.420 4.353 0.067 RESID 11 (Y): HA 4.630 4.630 4.147 0.483 RESID 11 (Y): H 8.040 8.040 7.517 0.523 RESID 12 (I): HA 4.190 4.190 4.395 -0.205 RESID 12 (I): H 7.940 7.940 7.389 0.551 N HA C CA CB H RESID 3 (Y): ----- 0.121 ----- ----- ----- 0.401 RESID 4 (E): ----- -0.111 ----- ----- ----- -0.272 RESID 5 (N): ----- -0.058 ----- ----- ----- -0.152 RESID 6 (K): ----- 0.334 ----- ----- ----- -0.293 RESID 7 (P): ----- -0.230 ----- ----- ----- ----- RESID 8 (R): ----- -0.047 ----- ----- ----- 0.300 RESID 9 (R): ----- 0.221 ----- ----- ----- 0.147 RESID 10 (P): ----- 0.067 ----- ----- ----- ----- RESID 11 (Y): ----- 0.483 ----- ----- ----- 0.523 RESID 12 (I): ----- -0.205 ----- ----- ----- 0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 11 Average Difference: -0.071 +/- 0.227 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: 0.346 ppm Count: 9 Average Difference: -0.110 +/- 0.348 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.378 -0.048 RESID 2 (L): H 8.260 8.260 8.090 0.170 RESID 3 (Y): HA 4.630 4.630 4.537 0.093 RESID 3 (Y): H 8.270 8.270 8.262 0.008 RESID 4 (E): HA 4.260 4.260 4.558 -0.298 RESID 4 (E): H 8.330 8.330 8.699 -0.369 RESID 5 (N): HA 4.690 4.690 4.706 -0.016 RESID 5 (N): H 8.480 8.480 8.499 -0.019 RESID 6 (K): HA 4.650 4.650 4.675 -0.025 RESID 6 (K): H 8.130 8.130 8.494 -0.364 RESID 7 (P): HA 4.380 4.380 4.591 -0.211 RESID 8 (R): HA 4.310 4.310 4.387 -0.077 RESID 8 (R): H 8.490 8.490 8.183 0.307 RESID 9 (R): HA 4.650 4.650 4.527 0.123 RESID 9 (R): H 8.330 8.330 8.441 -0.111 RESID 10 (P): HA 4.420 4.420 4.140 0.280 RESID 11 (Y): HA 4.630 4.630 4.694 -0.064 RESID 11 (Y): H 8.040 8.040 7.995 0.045 RESID 12 (I): HA 4.190 4.190 4.533 -0.343 RESID 12 (I): H 7.940 7.940 8.440 -0.500 N HA C CA CB H RESID 3 (Y): ----- 0.093 ----- ----- ----- 0.008 RESID 4 (E): ----- -0.298 ----- ----- ----- -0.369 RESID 5 (N): ----- -0.016 ----- ----- ----- -0.019 RESID 6 (K): ----- -0.025 ----- ----- ----- -0.364 RESID 7 (P): ----- -0.211 ----- ----- ----- ----- RESID 8 (R): ----- -0.077 ----- ----- ----- 0.307 RESID 9 (R): ----- 0.123 ----- ----- ----- -0.111 RESID 10 (P): ----- 0.280 ----- ----- ----- ----- RESID 11 (Y): ----- -0.064 ----- ----- ----- 0.045 RESID 12 (I): ----- -0.343 ----- ----- ----- -0.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 11 Average Difference: 0.053 +/- 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: 0.270 ppm Count: 9 Average Difference: 0.093 +/- 0.269 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.108 0.222 RESID 2 (L): H 8.260 8.260 8.198 0.062 RESID 3 (Y): HA 4.630 4.630 4.325 0.305 RESID 3 (Y): H 8.270 8.270 7.832 0.438 RESID 4 (E): HA 4.260 4.260 4.295 -0.035 RESID 4 (E): H 8.330 8.330 7.985 0.345 RESID 5 (N): HA 4.690 4.690 4.864 -0.174 RESID 5 (N): H 8.480 8.480 8.436 0.044 RESID 6 (K): HA 4.650 4.650 4.307 0.343 RESID 6 (K): H 8.130 8.130 8.450 -0.320 RESID 7 (P): HA 4.380 4.380 4.570 -0.190 RESID 8 (R): HA 4.310 4.310 4.414 -0.104 RESID 8 (R): H 8.490 8.490 8.096 0.394 RESID 9 (R): HA 4.650 4.650 4.319 0.331 RESID 9 (R): H 8.330 8.330 8.514 -0.184 RESID 10 (P): HA 4.420 4.420 4.416 0.004 RESID 11 (Y): HA 4.630 4.630 4.210 0.420 RESID 11 (Y): H 8.040 8.040 8.339 -0.299 RESID 12 (I): HA 4.190 4.190 4.031 0.159 RESID 12 (I): H 7.940 7.940 7.659 0.281 N HA C CA CB H RESID 3 (Y): ----- 0.305 ----- ----- ----- 0.438 RESID 4 (E): ----- -0.035 ----- ----- ----- 0.345 RESID 5 (N): ----- -0.174 ----- ----- ----- 0.044 RESID 6 (K): ----- 0.343 ----- ----- ----- -0.320 RESID 7 (P): ----- -0.190 ----- ----- ----- ----- RESID 8 (R): ----- -0.104 ----- ----- ----- 0.394 RESID 9 (R): ----- 0.331 ----- ----- ----- -0.184 RESID 10 (P): ----- 0.004 ----- ----- ----- ----- RESID 11 (Y): ----- 0.420 ----- ----- ----- -0.299 RESID 12 (I): ----- 0.159 ----- ----- ----- 0.281 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: 11 Average Difference: -0.116 +/- 0.224 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: 0.294 ppm Count: 9 Average Difference: -0.084 +/- 0.298 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.641 -0.311 RESID 2 (L): H 8.260 8.260 7.806 0.454 RESID 3 (Y): HA 4.630 4.630 4.493 0.137 RESID 3 (Y): H 8.270 8.270 8.328 -0.058 RESID 4 (E): HA 4.260 4.260 4.119 0.141 RESID 4 (E): H 8.330 8.330 7.826 0.504 RESID 5 (N): HA 4.690 4.690 4.738 -0.048 RESID 5 (N): H 8.480 8.480 8.469 0.011 RESID 6 (K): HA 4.650 4.650 4.255 0.395 RESID 6 (K): H 8.130 8.130 8.505 -0.375 RESID 7 (P): HA 4.380 4.380 4.583 -0.203 RESID 8 (R): HA 4.310 4.310 4.430 -0.120 RESID 8 (R): H 8.490 8.490 8.110 0.380 RESID 9 (R): HA 4.650 4.650 4.566 0.084 RESID 9 (R): H 8.330 8.330 8.433 -0.103 RESID 10 (P): HA 4.420 4.420 4.459 -0.039 RESID 11 (Y): HA 4.630 4.630 4.493 0.137 RESID 11 (Y): H 8.040 8.040 8.153 -0.113 RESID 12 (I): HA 4.190 4.190 4.700 -0.510 RESID 12 (I): H 7.940 7.940 8.549 -0.609 N HA C CA CB H RESID 3 (Y): ----- 0.137 ----- ----- ----- -0.058 RESID 4 (E): ----- 0.141 ----- ----- ----- 0.504 RESID 5 (N): ----- -0.048 ----- ----- ----- 0.011 RESID 6 (K): ----- 0.395 ----- ----- ----- -0.375 RESID 7 (P): ----- -0.203 ----- ----- ----- ----- RESID 8 (R): ----- -0.120 ----- ----- ----- 0.380 RESID 9 (R): ----- 0.084 ----- ----- ----- -0.103 RESID 10 (P): ----- -0.039 ----- ----- ----- ----- RESID 11 (Y): ----- 0.137 ----- ----- ----- -0.113 RESID 12 (I): ----- -0.510 ----- ----- ----- -0.609 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 11 Average Difference: 0.031 +/- 0.250 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: 9 Average Difference: -0.010 +/- 0.378 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.065 0.265 RESID 2 (L): H 8.260 8.260 8.150 0.110 RESID 3 (Y): HA 4.630 4.630 4.358 0.272 RESID 3 (Y): H 8.270 8.270 7.888 0.382 RESID 4 (E): HA 4.260 4.260 4.398 -0.138 RESID 4 (E): H 8.330 8.330 8.163 0.167 RESID 5 (N): HA 4.690 4.690 4.819 -0.129 RESID 5 (N): H 8.480 8.480 8.523 -0.043 RESID 6 (K): HA 4.650 4.650 4.482 0.168 RESID 6 (K): H 8.130 8.130 8.478 -0.348 RESID 7 (P): HA 4.380 4.380 4.597 -0.217 RESID 8 (R): HA 4.310 4.310 4.301 0.009 RESID 8 (R): H 8.490 8.490 8.370 0.120 RESID 9 (R): HA 4.650 4.650 4.642 0.008 RESID 9 (R): H 8.330 8.330 8.481 -0.151 RESID 10 (P): HA 4.420 4.420 4.232 0.188 RESID 11 (Y): HA 4.630 4.630 4.328 0.302 RESID 11 (Y): H 8.040 8.040 7.696 0.344 RESID 12 (I): HA 4.190 4.190 3.889 0.300 RESID 12 (I): H 7.940 7.940 8.065 -0.125 N HA C CA CB H RESID 3 (Y): ----- 0.272 ----- ----- ----- 0.382 RESID 4 (E): ----- -0.138 ----- ----- ----- 0.167 RESID 5 (N): ----- -0.129 ----- ----- ----- -0.043 RESID 6 (K): ----- 0.168 ----- ----- ----- -0.348 RESID 7 (P): ----- -0.217 ----- ----- ----- ----- RESID 8 (R): ----- 0.009 ----- ----- ----- 0.120 RESID 9 (R): ----- 0.008 ----- ----- ----- -0.151 RESID 10 (P): ----- 0.188 ----- ----- ----- ----- RESID 11 (Y): ----- 0.302 ----- ----- ----- 0.344 RESID 12 (I): ----- 0.300 ----- ----- ----- -0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 11 Average Difference: -0.094 +/- 0.194 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: 0.231 ppm Count: 9 Average Difference: -0.051 +/- 0.239 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.121 0.209 RESID 2 (L): H 8.260 8.260 8.237 0.023 RESID 3 (Y): HA 4.630 4.630 4.516 0.114 RESID 3 (Y): H 8.270 8.270 7.742 0.528 RESID 4 (E): HA 4.260 4.260 4.184 0.076 RESID 4 (E): H 8.330 8.330 8.496 -0.166 RESID 5 (N): HA 4.690 4.690 4.644 0.046 RESID 5 (N): H 8.480 8.480 8.444 0.036 RESID 6 (K): HA 4.650 4.650 4.409 0.241 RESID 6 (K): H 8.130 8.130 8.363 -0.233 RESID 7 (P): HA 4.380 4.380 4.581 -0.201 RESID 8 (R): HA 4.310 4.310 4.295 0.015 RESID 8 (R): H 8.490 8.490 8.007 0.483 RESID 9 (R): HA 4.650 4.650 4.650 0.000 RESID 9 (R): H 8.330 8.330 8.249 0.081 RESID 10 (P): HA 4.420 4.420 4.251 0.169 RESID 11 (Y): HA 4.630 4.630 4.317 0.313 RESID 11 (Y): H 8.040 8.040 8.135 -0.095 RESID 12 (I): HA 4.190 4.190 4.009 0.181 RESID 12 (I): H 7.940 7.940 7.884 0.056 N HA C CA CB H RESID 3 (Y): ----- 0.114 ----- ----- ----- 0.528 RESID 4 (E): ----- 0.076 ----- ----- ----- -0.166 RESID 5 (N): ----- 0.046 ----- ----- ----- 0.036 RESID 6 (K): ----- 0.241 ----- ----- ----- -0.233 RESID 7 (P): ----- -0.201 ----- ----- ----- ----- RESID 8 (R): ----- 0.015 ----- ----- ----- 0.483 RESID 9 (R): ----- 0.000 ----- ----- ----- 0.081 RESID 10 (P): ----- 0.169 ----- ----- ----- ----- RESID 11 (Y): ----- 0.313 ----- ----- ----- -0.095 RESID 12 (I): ----- 0.181 ----- ----- ----- 0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 11 Average Difference: -0.106 +/- 0.141 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: 0.261 ppm Count: 9 Average Difference: -0.079 +/- 0.264 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.226 0.104 RESID 2 (L): H 8.260 8.260 8.409 -0.149 RESID 3 (Y): HA 4.630 4.630 4.432 0.198 RESID 3 (Y): H 8.270 8.270 7.771 0.499 RESID 4 (E): HA 4.260 4.260 4.157 0.103 RESID 4 (E): H 8.330 8.330 7.789 0.541 RESID 5 (N): HA 4.690 4.690 4.793 -0.103 RESID 5 (N): H 8.480 8.480 8.352 0.128 RESID 6 (K): HA 4.650 4.650 4.535 0.115 RESID 6 (K): H 8.130 8.130 8.078 0.052 RESID 7 (P): HA 4.380 4.380 4.587 -0.207 RESID 8 (R): HA 4.310 4.310 4.320 -0.010 RESID 8 (R): H 8.490 8.490 8.303 0.187 RESID 9 (R): HA 4.650 4.650 4.587 0.063 RESID 9 (R): H 8.330 8.330 8.274 0.056 RESID 10 (P): HA 4.420 4.420 4.185 0.235 RESID 11 (Y): HA 4.630 4.630 4.449 0.181 RESID 11 (Y): H 8.040 8.040 8.225 -0.185 RESID 12 (I): HA 4.190 4.190 4.390 -0.200 RESID 12 (I): H 7.940 7.940 8.162 -0.222 N HA C CA CB H RESID 3 (Y): ----- 0.198 ----- ----- ----- 0.499 RESID 4 (E): ----- 0.103 ----- ----- ----- 0.541 RESID 5 (N): ----- -0.103 ----- ----- ----- 0.128 RESID 6 (K): ----- 0.115 ----- ----- ----- 0.052 RESID 7 (P): ----- -0.207 ----- ----- ----- ----- RESID 8 (R): ----- -0.010 ----- ----- ----- 0.187 RESID 9 (R): ----- 0.063 ----- ----- ----- 0.056 RESID 10 (P): ----- 0.235 ----- ----- ----- ----- RESID 11 (Y): ----- 0.181 ----- ----- ----- -0.185 RESID 12 (I): ----- -0.200 ----- ----- ----- -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: 0.154 ppm Count: 11 Average Difference: -0.043 +/- 0.154 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: 0.280 ppm Count: 9 Average Difference: -0.101 +/- 0.277 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.102 0.228 RESID 2 (L): H 8.260 8.260 8.310 -0.050 RESID 3 (Y): HA 4.630 4.630 4.358 0.272 RESID 3 (Y): H 8.270 8.270 7.884 0.386 RESID 4 (E): HA 4.260 4.260 4.201 0.059 RESID 4 (E): H 8.330 8.330 8.826 -0.496 RESID 5 (N): HA 4.690 4.690 4.858 -0.168 RESID 5 (N): H 8.480 8.480 7.945 0.535 RESID 6 (K): HA 4.650 4.650 4.665 -0.015 RESID 6 (K): H 8.130 8.130 8.306 -0.176 RESID 7 (P): HA 4.380 4.380 4.576 -0.196 RESID 8 (R): HA 4.310 4.310 4.438 -0.128 RESID 8 (R): H 8.490 8.490 8.181 0.309 RESID 9 (R): HA 4.650 4.650 4.630 0.020 RESID 9 (R): H 8.330 8.330 8.394 -0.064 RESID 10 (P): HA 4.420 4.420 4.312 0.107 RESID 11 (Y): HA 4.630 4.630 4.079 0.551 RESID 11 (Y): H 8.040 8.040 8.351 -0.311 RESID 12 (I): HA 4.190 4.190 4.149 0.041 RESID 12 (I): H 7.940 7.940 7.975 -0.035 N HA C CA CB H RESID 3 (Y): ----- 0.272 ----- ----- ----- 0.386 RESID 4 (E): ----- 0.059 ----- ----- ----- -0.496 RESID 5 (N): ----- -0.168 ----- ----- ----- 0.535 RESID 6 (K): ----- -0.015 ----- ----- ----- -0.176 RESID 7 (P): ----- -0.196 ----- ----- ----- ----- RESID 8 (R): ----- -0.128 ----- ----- ----- 0.309 RESID 9 (R): ----- 0.020 ----- ----- ----- -0.064 RESID 10 (P): ----- 0.107 ----- ----- ----- ----- RESID 11 (Y): ----- 0.551 ----- ----- ----- -0.311 RESID 12 (I): ----- 0.041 ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 11 Average Difference: -0.070 +/- 0.218 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: 0.318 ppm Count: 9 Average Difference: -0.011 +/- 0.338 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.309 0.021 RESID 2 (L): H 8.260 8.260 7.945 0.315 RESID 3 (Y): HA 4.630 4.630 4.273 0.357 RESID 3 (Y): H 8.270 8.270 8.281 -0.011 RESID 4 (E): HA 4.260 4.260 4.362 -0.102 RESID 4 (E): H 8.330 8.330 8.219 0.111 RESID 5 (N): HA 4.690 4.690 4.579 0.111 RESID 5 (N): H 8.480 8.480 8.411 0.069 RESID 6 (K): HA 4.650 4.650 4.251 0.399 RESID 6 (K): H 8.130 8.130 8.471 -0.341 RESID 7 (P): HA 4.380 4.380 4.533 -0.153 RESID 8 (R): HA 4.310 4.310 4.419 -0.109 RESID 8 (R): H 8.490 8.490 7.983 0.507 RESID 9 (R): HA 4.650 4.650 4.380 0.270 RESID 9 (R): H 8.330 8.330 8.426 -0.096 RESID 10 (P): HA 4.420 4.420 4.070 0.350 RESID 11 (Y): HA 4.630 4.630 4.712 -0.082 RESID 11 (Y): H 8.040 8.040 8.032 0.008 RESID 12 (I): HA 4.190 4.190 4.164 0.026 RESID 12 (I): H 7.940 7.940 7.493 0.447 N HA C CA CB H RESID 3 (Y): ----- 0.357 ----- ----- ----- -0.011 RESID 4 (E): ----- -0.102 ----- ----- ----- 0.111 RESID 5 (N): ----- 0.111 ----- ----- ----- 0.069 RESID 6 (K): ----- 0.399 ----- ----- ----- -0.341 RESID 7 (P): ----- -0.153 ----- ----- ----- ----- RESID 8 (R): ----- -0.109 ----- ----- ----- 0.507 RESID 9 (R): ----- 0.270 ----- ----- ----- -0.096 RESID 10 (P): ----- 0.350 ----- ----- ----- ----- RESID 11 (Y): ----- -0.082 ----- ----- ----- 0.008 RESID 12 (I): ----- 0.026 ----- ----- ----- 0.447 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 11 Average Difference: -0.099 +/- 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: 0.279 ppm Count: 9 Average Difference: -0.112 +/- 0.270 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.412 -0.082 RESID 2 (L): H 8.260 8.260 8.153 0.107 RESID 3 (Y): HA 4.630 4.630 4.505 0.125 RESID 3 (Y): H 8.270 8.270 8.298 -0.028 RESID 4 (E): HA 4.260 4.260 4.272 -0.012 RESID 4 (E): H 8.330 8.330 8.587 -0.257 RESID 5 (N): HA 4.690 4.690 4.875 -0.185 RESID 5 (N): H 8.480 8.480 8.575 -0.095 RESID 6 (K): HA 4.650 4.650 4.363 0.287 RESID 6 (K): H 8.130 8.130 8.450 -0.320 RESID 7 (P): HA 4.380 4.380 4.657 -0.277 RESID 8 (R): HA 4.310 4.310 4.343 -0.033 RESID 8 (R): H 8.490 8.490 8.474 0.016 RESID 9 (R): HA 4.650 4.650 4.640 0.010 RESID 9 (R): H 8.330 8.330 8.146 0.184 RESID 10 (P): HA 4.420 4.420 4.369 0.051 RESID 11 (Y): HA 4.630 4.630 4.163 0.467 RESID 11 (Y): H 8.040 8.040 8.366 -0.326 RESID 12 (I): HA 4.190 4.190 3.979 0.211 RESID 12 (I): H 7.940 7.940 7.806 0.134 N HA C CA CB H RESID 3 (Y): ----- 0.125 ----- ----- ----- -0.028 RESID 4 (E): ----- -0.012 ----- ----- ----- -0.257 RESID 5 (N): ----- -0.185 ----- ----- ----- -0.095 RESID 6 (K): ----- 0.287 ----- ----- ----- -0.320 RESID 7 (P): ----- -0.277 ----- ----- ----- ----- RESID 8 (R): ----- -0.033 ----- ----- ----- 0.016 RESID 9 (R): ----- 0.010 ----- ----- ----- 0.184 RESID 10 (P): ----- 0.051 ----- ----- ----- ----- RESID 11 (Y): ----- 0.467 ----- ----- ----- -0.326 RESID 12 (I): ----- 0.211 ----- ----- ----- 0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 11 Average Difference: -0.051 +/- 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: 0.197 ppm Count: 9 Average Difference: 0.065 +/- 0.197 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.354 -0.024 RESID 2 (L): H 8.260 8.260 7.814 0.446 RESID 3 (Y): HA 4.630 4.630 4.437 0.193 RESID 3 (Y): H 8.270 8.270 8.588 -0.318 RESID 4 (E): HA 4.260 4.260 4.166 0.094 RESID 4 (E): H 8.330 8.330 8.785 -0.455 RESID 5 (N): HA 4.690 4.690 4.767 -0.077 RESID 5 (N): H 8.480 8.480 8.429 0.051 RESID 6 (K): HA 4.650 4.650 4.500 0.150 RESID 6 (K): H 8.130 8.130 8.373 -0.243 RESID 7 (P): HA 4.380 4.380 4.533 -0.153 RESID 8 (R): HA 4.310 4.310 4.316 -0.006 RESID 8 (R): H 8.490 8.490 8.121 0.369 RESID 9 (R): HA 4.650 4.650 4.636 0.014 RESID 9 (R): H 8.330 8.330 8.374 -0.044 RESID 10 (P): HA 4.420 4.420 4.349 0.071 RESID 11 (Y): HA 4.630 4.630 4.470 0.160 RESID 11 (Y): H 8.040 8.040 8.142 -0.102 RESID 12 (I): HA 4.190 4.190 4.143 0.047 RESID 12 (I): H 7.940 7.940 7.654 0.286 N HA C CA CB H RESID 3 (Y): ----- 0.193 ----- ----- ----- -0.318 RESID 4 (E): ----- 0.094 ----- ----- ----- -0.455 RESID 5 (N): ----- -0.077 ----- ----- ----- 0.051 RESID 6 (K): ----- 0.150 ----- ----- ----- -0.243 RESID 7 (P): ----- -0.153 ----- ----- ----- ----- RESID 8 (R): ----- -0.006 ----- ----- ----- 0.369 RESID 9 (R): ----- 0.014 ----- ----- ----- -0.044 RESID 10 (P): ----- 0.071 ----- ----- ----- ----- RESID 11 (Y): ----- 0.160 ----- ----- ----- -0.102 RESID 12 (I): ----- 0.047 ----- ----- ----- 0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 11 Average Difference: -0.043 +/- 0.106 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.298 ppm Count: 9 Average Difference: 0.001 +/- 0.316 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.375 -0.045 RESID 2 (L): H 8.260 8.260 7.997 0.263 RESID 3 (Y): HA 4.630 4.630 4.368 0.262 RESID 3 (Y): H 8.270 8.270 8.519 -0.249 RESID 4 (E): HA 4.260 4.260 4.166 0.094 RESID 4 (E): H 8.330 8.330 8.834 -0.504 RESID 5 (N): HA 4.690 4.690 4.775 -0.085 RESID 5 (N): H 8.480 8.480 8.025 0.455 RESID 6 (K): HA 4.650 4.650 4.542 0.108 RESID 6 (K): H 8.130 8.130 8.531 -0.401 RESID 7 (P): HA 4.380 4.380 4.606 -0.226 RESID 8 (R): HA 4.310 4.310 4.344 -0.034 RESID 8 (R): H 8.490 8.490 8.443 0.047 RESID 9 (R): HA 4.650 4.650 4.613 0.037 RESID 9 (R): H 8.330 8.330 8.140 0.190 RESID 10 (P): HA 4.420 4.420 4.144 0.276 RESID 11 (Y): HA 4.630 4.630 4.274 0.356 RESID 11 (Y): H 8.040 8.040 8.325 -0.285 RESID 12 (I): HA 4.190 4.190 3.860 0.330 RESID 12 (I): H 7.940 7.940 7.758 0.182 N HA C CA CB H RESID 3 (Y): ----- 0.262 ----- ----- ----- -0.249 RESID 4 (E): ----- 0.094 ----- ----- ----- -0.504 RESID 5 (N): ----- -0.085 ----- ----- ----- 0.455 RESID 6 (K): ----- 0.108 ----- ----- ----- -0.401 RESID 7 (P): ----- -0.226 ----- ----- ----- ----- RESID 8 (R): ----- -0.034 ----- ----- ----- 0.047 RESID 9 (R): ----- 0.037 ----- ----- ----- 0.190 RESID 10 (P): ----- 0.276 ----- ----- ----- ----- RESID 11 (Y): ----- 0.356 ----- ----- ----- -0.285 RESID 12 (I): ----- 0.330 ----- ----- ----- 0.182 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 11 Average Difference: -0.098 +/- 0.189 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: 0.317 ppm Count: 9 Average Difference: 0.033 +/- 0.334 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.468 -0.138 RESID 2 (L): H 8.260 8.260 7.946 0.314 RESID 3 (Y): HA 4.630 4.630 4.467 0.163 RESID 3 (Y): H 8.270 8.270 8.583 -0.313 RESID 4 (E): HA 4.260 4.260 4.293 -0.033 RESID 4 (E): H 8.330 8.330 8.462 -0.132 RESID 5 (N): HA 4.690 4.690 4.760 -0.070 RESID 5 (N): H 8.480 8.480 8.488 -0.008 RESID 6 (K): HA 4.650 4.650 4.519 0.131 RESID 6 (K): H 8.130 8.130 8.407 -0.277 RESID 7 (P): HA 4.380 4.380 4.570 -0.190 RESID 8 (R): HA 4.310 4.310 4.291 0.019 RESID 8 (R): H 8.490 8.490 8.245 0.245 RESID 9 (R): HA 4.650 4.650 4.595 0.055 RESID 9 (R): H 8.330 8.330 8.173 0.157 RESID 10 (P): HA 4.420 4.420 4.413 0.007 RESID 11 (Y): HA 4.630 4.630 4.210 0.420 RESID 11 (Y): H 8.040 8.040 8.378 -0.338 RESID 12 (I): HA 4.190 4.190 4.014 0.176 RESID 12 (I): H 7.940 7.940 7.578 0.362 N HA C CA CB H RESID 3 (Y): ----- 0.163 ----- ----- ----- -0.313 RESID 4 (E): ----- -0.033 ----- ----- ----- -0.132 RESID 5 (N): ----- -0.070 ----- ----- ----- -0.008 RESID 6 (K): ----- 0.131 ----- ----- ----- -0.277 RESID 7 (P): ----- -0.190 ----- ----- ----- ----- RESID 8 (R): ----- 0.019 ----- ----- ----- 0.245 RESID 9 (R): ----- 0.055 ----- ----- ----- 0.157 RESID 10 (P): ----- 0.007 ----- ----- ----- ----- RESID 11 (Y): ----- 0.420 ----- ----- ----- -0.338 RESID 12 (I): ----- 0.176 ----- ----- ----- 0.362 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 11 Average Difference: -0.049 +/- 0.170 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: 0.263 ppm Count: 9 Average Difference: -0.001 +/- 0.279 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.368 -0.038 RESID 2 (L): H 8.260 8.260 8.174 0.086 RESID 3 (Y): HA 4.630 4.630 4.208 0.422 RESID 3 (Y): H 8.270 8.270 8.591 -0.321 RESID 4 (E): HA 4.260 4.260 4.276 -0.016 RESID 4 (E): H 8.330 8.330 8.324 0.006 RESID 5 (N): HA 4.690 4.690 4.877 -0.187 RESID 5 (N): H 8.480 8.480 8.383 0.097 RESID 6 (K): HA 4.650 4.650 4.552 0.098 RESID 6 (K): H 8.130 8.130 8.533 -0.403 RESID 7 (P): HA 4.380 4.380 4.600 -0.220 RESID 8 (R): HA 4.310 4.310 4.260 0.050 RESID 8 (R): H 8.490 8.490 8.125 0.365 RESID 9 (R): HA 4.650 4.650 4.558 0.092 RESID 9 (R): H 8.330 8.330 8.147 0.183 RESID 10 (P): HA 4.420 4.420 4.165 0.255 RESID 11 (Y): HA 4.630 4.630 4.272 0.358 RESID 11 (Y): H 8.040 8.040 8.127 -0.087 RESID 12 (I): HA 4.190 4.190 4.440 -0.250 RESID 12 (I): H 7.940 7.940 8.223 -0.283 N HA C CA CB H RESID 3 (Y): ----- 0.422 ----- ----- ----- -0.321 RESID 4 (E): ----- -0.016 ----- ----- ----- 0.006 RESID 5 (N): ----- -0.187 ----- ----- ----- 0.097 RESID 6 (K): ----- 0.098 ----- ----- ----- -0.403 RESID 7 (P): ----- -0.220 ----- ----- ----- ----- RESID 8 (R): ----- 0.050 ----- ----- ----- 0.365 RESID 9 (R): ----- 0.092 ----- ----- ----- 0.183 RESID 10 (P): ----- 0.255 ----- ----- ----- ----- RESID 11 (Y): ----- 0.358 ----- ----- ----- -0.087 RESID 12 (I): ----- -0.250 ----- ----- ----- -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 11 Average Difference: -0.051 +/- 0.226 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: 0.244 ppm Count: 9 Average Difference: 0.040 +/- 0.255 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.146 0.184 RESID 2 (L): H 8.260 8.260 8.115 0.145 RESID 3 (Y): HA 4.630 4.630 4.495 0.135 RESID 3 (Y): H 8.270 8.270 7.855 0.415 RESID 4 (E): HA 4.260 4.260 4.259 0.001 RESID 4 (E): H 8.330 8.330 8.500 -0.170 RESID 5 (N): HA 4.690 4.690 4.700 -0.010 RESID 5 (N): H 8.480 8.480 8.376 0.104 RESID 6 (K): HA 4.650 4.650 4.440 0.210 RESID 6 (K): H 8.130 8.130 8.578 -0.448 RESID 7 (P): HA 4.380 4.380 4.689 -0.309 RESID 8 (R): HA 4.310 4.310 4.412 -0.102 RESID 8 (R): H 8.490 8.490 8.209 0.281 RESID 9 (R): HA 4.650 4.650 4.580 0.070 RESID 9 (R): H 8.330 8.330 8.325 0.005 RESID 10 (P): HA 4.420 4.420 4.076 0.344 RESID 11 (Y): HA 4.630 4.630 4.509 0.121 RESID 11 (Y): H 8.040 8.040 8.135 -0.095 RESID 12 (I): HA 4.190 4.190 4.074 0.116 RESID 12 (I): H 7.940 7.940 7.836 0.104 N HA C CA CB H RESID 3 (Y): ----- 0.135 ----- ----- ----- 0.415 RESID 4 (E): ----- 0.001 ----- ----- ----- -0.170 RESID 5 (N): ----- -0.010 ----- ----- ----- 0.104 RESID 6 (K): ----- 0.210 ----- ----- ----- -0.448 RESID 7 (P): ----- -0.309 ----- ----- ----- ----- RESID 8 (R): ----- -0.102 ----- ----- ----- 0.281 RESID 9 (R): ----- 0.070 ----- ----- ----- 0.005 RESID 10 (P): ----- 0.344 ----- ----- ----- ----- RESID 11 (Y): ----- 0.121 ----- ----- ----- -0.095 RESID 12 (I): ----- 0.116 ----- ----- ----- 0.104 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 11 Average Difference: -0.069 +/- 0.173 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: 0.243 ppm Count: 9 Average Difference: -0.038 +/- 0.255 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.477 -0.147 RESID 2 (L): H 8.260 8.260 8.301 -0.041 RESID 3 (Y): HA 4.630 4.630 4.535 0.095 RESID 3 (Y): H 8.270 8.270 8.418 -0.148 RESID 4 (E): HA 4.260 4.260 4.167 0.093 RESID 4 (E): H 8.330 8.330 8.826 -0.496 RESID 5 (N): HA 4.690 4.690 4.683 0.007 RESID 5 (N): H 8.480 8.480 8.073 0.406 RESID 6 (K): HA 4.650 4.650 4.457 0.193 RESID 6 (K): H 8.130 8.130 8.311 -0.181 RESID 7 (P): HA 4.380 4.380 4.598 -0.218 RESID 8 (R): HA 4.310 4.310 4.287 0.023 RESID 8 (R): H 8.490 8.490 8.180 0.310 RESID 9 (R): HA 4.650 4.650 4.410 0.240 RESID 9 (R): H 8.330 8.330 8.172 0.158 RESID 10 (P): HA 4.420 4.420 4.384 0.036 RESID 11 (Y): HA 4.630 4.630 4.354 0.276 RESID 11 (Y): H 8.040 8.040 7.669 0.371 RESID 12 (I): HA 4.190 4.190 3.920 0.270 RESID 12 (I): H 7.940 7.940 8.114 -0.174 N HA C CA CB H RESID 3 (Y): ----- 0.095 ----- ----- ----- -0.148 RESID 4 (E): ----- 0.093 ----- ----- ----- -0.496 RESID 5 (N): ----- 0.007 ----- ----- ----- 0.406 RESID 6 (K): ----- 0.193 ----- ----- ----- -0.181 RESID 7 (P): ----- -0.218 ----- ----- ----- ----- RESID 8 (R): ----- 0.023 ----- ----- ----- 0.310 RESID 9 (R): ----- 0.240 ----- ----- ----- 0.158 RESID 10 (P): ----- 0.036 ----- ----- ----- ----- RESID 11 (Y): ----- 0.276 ----- ----- ----- 0.371 RESID 12 (I): ----- 0.270 ----- ----- ----- -0.174 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: 11 Average Difference: -0.079 +/- 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: 0.290 ppm Count: 9 Average Difference: -0.023 +/- 0.307 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.538 -0.208 RESID 2 (L): H 8.260 8.260 8.239 0.021 RESID 3 (Y): HA 4.630 4.630 4.434 0.196 RESID 3 (Y): H 8.270 8.270 8.381 -0.111 RESID 4 (E): HA 4.260 4.260 3.977 0.283 RESID 4 (E): H 8.330 8.330 8.091 0.239 RESID 5 (N): HA 4.690 4.690 4.788 -0.098 RESID 5 (N): H 8.480 8.480 7.578 0.902 RESID 6 (K): HA 4.650 4.650 4.290 0.360 RESID 6 (K): H 8.130 8.130 8.371 -0.241 RESID 7 (P): HA 4.380 4.380 4.661 -0.281 RESID 8 (R): HA 4.310 4.310 4.396 -0.086 RESID 8 (R): H 8.490 8.490 8.237 0.253 RESID 9 (R): HA 4.650 4.650 4.575 0.075 RESID 9 (R): H 8.330 8.330 8.414 -0.084 RESID 10 (P): HA 4.420 4.420 4.273 0.147 RESID 11 (Y): HA 4.630 4.630 4.273 0.357 RESID 11 (Y): H 8.040 8.040 8.275 -0.235 RESID 12 (I): HA 4.190 4.190 4.068 0.122 RESID 12 (I): H 7.940 7.940 7.358 0.582 N HA C CA CB H RESID 3 (Y): ----- 0.196 ----- ----- ----- -0.111 RESID 4 (E): ----- 0.283 ----- ----- ----- 0.239 RESID 5 (N): ----- -0.098 ----- ----- ----- 0.902 RESID 6 (K): ----- 0.360 ----- ----- ----- -0.241 RESID 7 (P): ----- -0.281 ----- ----- ----- ----- RESID 8 (R): ----- -0.086 ----- ----- ----- 0.253 RESID 9 (R): ----- 0.075 ----- ----- ----- -0.084 RESID 10 (P): ----- 0.147 ----- ----- ----- ----- RESID 11 (Y): ----- 0.357 ----- ----- ----- -0.235 RESID 12 (I): ----- 0.122 ----- ----- ----- 0.582 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: 11 Average Difference: -0.079 +/- 0.221 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: 0.395 ppm Count: 9 Average Difference: -0.147 +/- 0.389 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.301 0.029 RESID 2 (L): H 8.260 8.260 8.286 -0.026 RESID 3 (Y): HA 4.630 4.630 4.522 0.108 RESID 3 (Y): H 8.270 8.270 8.293 -0.023 RESID 4 (E): HA 4.260 4.260 4.449 -0.189 RESID 4 (E): H 8.330 8.330 8.637 -0.307 RESID 5 (N): HA 4.690 4.690 4.803 -0.113 RESID 5 (N): H 8.480 8.480 8.492 -0.012 RESID 6 (K): HA 4.650 4.650 4.289 0.361 RESID 6 (K): H 8.130 8.130 8.400 -0.270 RESID 7 (P): HA 4.380 4.380 4.613 -0.233 RESID 8 (R): HA 4.310 4.310 4.257 0.053 RESID 8 (R): H 8.490 8.490 8.284 0.206 RESID 9 (R): HA 4.650 4.650 4.598 0.052 RESID 9 (R): H 8.330 8.330 8.101 0.229 RESID 10 (P): HA 4.420 4.420 4.321 0.099 RESID 11 (Y): HA 4.630 4.630 4.359 0.271 RESID 11 (Y): H 8.040 8.040 8.290 -0.250 RESID 12 (I): HA 4.190 4.190 4.571 -0.381 RESID 12 (I): H 7.940 7.940 8.378 -0.438 N HA C CA CB H RESID 3 (Y): ----- 0.108 ----- ----- ----- -0.023 RESID 4 (E): ----- -0.189 ----- ----- ----- -0.307 RESID 5 (N): ----- -0.113 ----- ----- ----- -0.012 RESID 6 (K): ----- 0.361 ----- ----- ----- -0.270 RESID 7 (P): ----- -0.233 ----- ----- ----- ----- RESID 8 (R): ----- 0.053 ----- ----- ----- 0.206 RESID 9 (R): ----- 0.052 ----- ----- ----- 0.229 RESID 10 (P): ----- 0.099 ----- ----- ----- ----- RESID 11 (Y): ----- 0.271 ----- ----- ----- -0.250 RESID 12 (I): ----- -0.381 ----- ----- ----- -0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 11 Average Difference: -0.005 +/- 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: 0.240 ppm Count: 9 Average Difference: 0.099 +/- 0.232 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.436 -0.106 RESID 2 (L): H 8.260 8.260 8.089 0.171 RESID 3 (Y): HA 4.630 4.630 4.474 0.156 RESID 3 (Y): H 8.270 8.270 8.519 -0.249 RESID 4 (E): HA 4.260 4.260 4.262 -0.002 RESID 4 (E): H 8.330 8.330 8.583 -0.253 RESID 5 (N): HA 4.690 4.690 4.516 0.174 RESID 5 (N): H 8.480 8.480 8.334 0.146 RESID 6 (K): HA 4.650 4.650 4.292 0.358 RESID 6 (K): H 8.130 8.130 8.199 -0.069 RESID 7 (P): HA 4.380 4.380 4.643 -0.263 RESID 8 (R): HA 4.310 4.310 4.280 0.030 RESID 8 (R): H 8.490 8.490 8.071 0.419 RESID 9 (R): HA 4.650 4.650 4.643 0.007 RESID 9 (R): H 8.330 8.330 8.349 -0.019 RESID 10 (P): HA 4.420 4.420 4.353 0.067 RESID 11 (Y): HA 4.630 4.630 4.160 0.470 RESID 11 (Y): H 8.040 8.040 8.407 -0.367 RESID 12 (I): HA 4.190 4.190 3.967 0.223 RESID 12 (I): H 7.940 7.940 7.676 0.264 N HA C CA CB H RESID 3 (Y): ----- 0.156 ----- ----- ----- -0.249 RESID 4 (E): ----- -0.002 ----- ----- ----- -0.253 RESID 5 (N): ----- 0.174 ----- ----- ----- 0.146 RESID 6 (K): ----- 0.358 ----- ----- ----- -0.069 RESID 7 (P): ----- -0.263 ----- ----- ----- ----- RESID 8 (R): ----- 0.030 ----- ----- ----- 0.419 RESID 9 (R): ----- 0.007 ----- ----- ----- -0.019 RESID 10 (P): ----- 0.067 ----- ----- ----- ----- RESID 11 (Y): ----- 0.470 ----- ----- ----- -0.367 RESID 12 (I): ----- 0.223 ----- ----- ----- 0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 11 Average Difference: -0.101 +/- 0.207 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: 0.250 ppm Count: 9 Average Difference: -0.005 +/- 0.265 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.471 -0.141 RESID 2 (L): H 8.260 8.260 7.998 0.262 RESID 3 (Y): HA 4.630 4.630 4.521 0.109 RESID 3 (Y): H 8.270 8.270 8.528 -0.258 RESID 4 (E): HA 4.260 4.260 4.051 0.209 RESID 4 (E): H 8.330 8.330 7.877 0.453 RESID 5 (N): HA 4.690 4.690 4.806 -0.116 RESID 5 (N): H 8.480 8.480 8.563 -0.083 RESID 6 (K): HA 4.650 4.650 4.446 0.204 RESID 6 (K): H 8.130 8.130 8.451 -0.321 RESID 7 (P): HA 4.380 4.380 4.570 -0.190 RESID 8 (R): HA 4.310 4.310 4.258 0.052 RESID 8 (R): H 8.490 8.490 8.099 0.391 RESID 9 (R): HA 4.650 4.650 4.576 0.074 RESID 9 (R): H 8.330 8.330 8.250 0.080 RESID 10 (P): HA 4.420 4.420 4.160 0.260 RESID 11 (Y): HA 4.630 4.630 4.341 0.289 RESID 11 (Y): H 8.040 8.040 8.625 -0.585 RESID 12 (I): HA 4.190 4.190 4.164 0.026 RESID 12 (I): H 7.940 7.940 8.097 -0.157 N HA C CA CB H RESID 3 (Y): ----- 0.109 ----- ----- ----- -0.258 RESID 4 (E): ----- 0.209 ----- ----- ----- 0.453 RESID 5 (N): ----- -0.116 ----- ----- ----- -0.083 RESID 6 (K): ----- 0.204 ----- ----- ----- -0.321 RESID 7 (P): ----- -0.190 ----- ----- ----- ----- RESID 8 (R): ----- 0.052 ----- ----- ----- 0.391 RESID 9 (R): ----- 0.074 ----- ----- ----- 0.080 RESID 10 (P): ----- 0.260 ----- ----- ----- ----- RESID 11 (Y): ----- 0.289 ----- ----- ----- -0.585 RESID 12 (I): ----- 0.026 ----- ----- ----- -0.157 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: 11 Average Difference: -0.071 +/- 0.165 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: 9 Average Difference: 0.024 +/- 0.349 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.424 -0.094 RESID 2 (L): H 8.260 8.260 8.024 0.236 RESID 3 (Y): HA 4.630 4.630 4.470 0.160 RESID 3 (Y): H 8.270 8.270 8.397 -0.127 RESID 4 (E): HA 4.260 4.260 4.098 0.162 RESID 4 (E): H 8.330 8.330 7.943 0.387 RESID 5 (N): HA 4.690 4.690 4.828 -0.138 RESID 5 (N): H 8.480 8.480 8.550 -0.070 RESID 6 (K): HA 4.650 4.650 4.553 0.097 RESID 6 (K): H 8.130 8.130 8.529 -0.399 RESID 7 (P): HA 4.380 4.380 4.513 -0.133 RESID 8 (R): HA 4.310 4.310 4.367 -0.057 RESID 8 (R): H 8.490 8.490 8.155 0.335 RESID 9 (R): HA 4.650 4.650 4.604 0.046 RESID 9 (R): H 8.330 8.330 8.215 0.115 RESID 10 (P): HA 4.420 4.420 4.182 0.238 RESID 11 (Y): HA 4.630 4.630 4.270 0.360 RESID 11 (Y): H 8.040 8.040 8.393 -0.353 RESID 12 (I): HA 4.190 4.190 4.016 0.174 RESID 12 (I): H 7.940 7.940 8.449 -0.509 N HA C CA CB H RESID 3 (Y): ----- 0.160 ----- ----- ----- -0.127 RESID 4 (E): ----- 0.162 ----- ----- ----- 0.387 RESID 5 (N): ----- -0.138 ----- ----- ----- -0.070 RESID 6 (K): ----- 0.097 ----- ----- ----- -0.399 RESID 7 (P): ----- -0.133 ----- ----- ----- ----- RESID 8 (R): ----- -0.057 ----- ----- ----- 0.335 RESID 9 (R): ----- 0.046 ----- ----- ----- 0.115 RESID 10 (P): ----- 0.238 ----- ----- ----- ----- RESID 11 (Y): ----- 0.360 ----- ----- ----- -0.353 RESID 12 (I): ----- 0.174 ----- ----- ----- -0.509 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 11 Average Difference: -0.074 +/- 0.164 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: 0.315 ppm Count: 9 Average Difference: 0.043 +/- 0.331 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.469 -0.139 RESID 2 (L): H 8.260 8.260 8.147 0.113 RESID 3 (Y): HA 4.630 4.630 4.244 0.386 RESID 3 (Y): H 8.270 8.270 8.590 -0.320 RESID 4 (E): HA 4.260 4.260 4.312 -0.052 RESID 4 (E): H 8.330 8.330 8.258 0.072 RESID 5 (N): HA 4.690 4.690 4.649 0.041 RESID 5 (N): H 8.480 8.480 8.349 0.131 RESID 6 (K): HA 4.650 4.650 4.654 -0.004 RESID 6 (K): H 8.130 8.130 8.326 -0.196 RESID 7 (P): HA 4.380 4.380 4.535 -0.155 RESID 8 (R): HA 4.310 4.310 4.347 -0.037 RESID 8 (R): H 8.490 8.490 8.203 0.287 RESID 9 (R): HA 4.650 4.650 4.546 0.104 RESID 9 (R): H 8.330 8.330 8.506 -0.176 RESID 10 (P): HA 4.420 4.420 3.989 0.431 RESID 11 (Y): HA 4.630 4.630 4.750 -0.120 RESID 11 (Y): H 8.040 8.040 7.479 0.561 RESID 12 (I): HA 4.190 4.190 3.949 0.241 RESID 12 (I): H 7.940 7.940 8.357 -0.417 N HA C CA CB H RESID 3 (Y): ----- 0.386 ----- ----- ----- -0.320 RESID 4 (E): ----- -0.052 ----- ----- ----- 0.072 RESID 5 (N): ----- 0.041 ----- ----- ----- 0.131 RESID 6 (K): ----- -0.004 ----- ----- ----- -0.196 RESID 7 (P): ----- -0.155 ----- ----- ----- ----- RESID 8 (R): ----- -0.037 ----- ----- ----- 0.287 RESID 9 (R): ----- 0.104 ----- ----- ----- -0.176 RESID 10 (P): ----- 0.431 ----- ----- ----- ----- RESID 11 (Y): ----- -0.120 ----- ----- ----- 0.561 RESID 12 (I): ----- 0.241 ----- ----- ----- -0.417 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 11 Average Difference: -0.063 +/- 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: 0.294 ppm Count: 9 Average Difference: -0.006 +/- 0.312 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.107 0.223 RESID 2 (L): H 8.260 8.260 8.209 0.051 RESID 3 (Y): HA 4.630 4.630 4.234 0.396 RESID 3 (Y): H 8.270 8.270 7.954 0.316 RESID 4 (E): HA 4.260 4.260 4.234 0.026 RESID 4 (E): H 8.330 8.330 8.375 -0.045 RESID 5 (N): HA 4.690 4.690 4.789 -0.099 RESID 5 (N): H 8.480 8.480 8.204 0.276 RESID 6 (K): HA 4.650 4.650 4.538 0.112 RESID 6 (K): H 8.130 8.130 8.461 -0.331 RESID 7 (P): HA 4.380 4.380 4.654 -0.274 RESID 8 (R): HA 4.310 4.310 4.418 -0.108 RESID 8 (R): H 8.490 8.490 8.272 0.218 RESID 9 (R): HA 4.650 4.650 4.639 0.011 RESID 9 (R): H 8.330 8.330 8.354 -0.024 RESID 10 (P): HA 4.420 4.420 4.373 0.047 RESID 11 (Y): HA 4.630 4.630 4.273 0.357 RESID 11 (Y): H 8.040 8.040 8.566 -0.526 RESID 12 (I): HA 4.190 4.190 3.773 0.417 RESID 12 (I): H 7.940 7.940 7.683 0.257 N HA C CA CB H RESID 3 (Y): ----- 0.396 ----- ----- ----- 0.316 RESID 4 (E): ----- 0.026 ----- ----- ----- -0.045 RESID 5 (N): ----- -0.099 ----- ----- ----- 0.276 RESID 6 (K): ----- 0.112 ----- ----- ----- -0.331 RESID 7 (P): ----- -0.274 ----- ----- ----- ----- RESID 8 (R): ----- -0.108 ----- ----- ----- 0.218 RESID 9 (R): ----- 0.011 ----- ----- ----- -0.024 RESID 10 (P): ----- 0.047 ----- ----- ----- ----- RESID 11 (Y): ----- 0.357 ----- ----- ----- -0.526 RESID 12 (I): ----- 0.417 ----- ----- ----- 0.257 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 11 Average Difference: -0.101 +/- 0.225 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: 0.275 ppm Count: 9 Average Difference: -0.021 +/- 0.291 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.102 0.228 RESID 2 (L): H 8.260 8.260 7.998 0.262 RESID 3 (Y): HA 4.630 4.630 4.510 0.120 RESID 3 (Y): H 8.270 8.270 7.786 0.484 RESID 4 (E): HA 4.260 4.260 4.373 -0.113 RESID 4 (E): H 8.330 8.330 8.539 -0.209 RESID 5 (N): HA 4.690 4.690 4.766 -0.076 RESID 5 (N): H 8.480 8.480 8.554 -0.074 RESID 6 (K): HA 4.650 4.650 4.329 0.321 RESID 6 (K): H 8.130 8.130 8.467 -0.337 RESID 7 (P): HA 4.380 4.380 4.567 -0.187 RESID 8 (R): HA 4.310 4.310 4.237 0.073 RESID 8 (R): H 8.490 8.490 8.205 0.285 RESID 9 (R): HA 4.650 4.650 4.583 0.067 RESID 9 (R): H 8.330 8.330 8.409 -0.079 RESID 10 (P): HA 4.420 4.420 4.372 0.048 RESID 11 (Y): HA 4.630 4.630 4.195 0.435 RESID 11 (Y): H 8.040 8.040 7.829 0.211 RESID 12 (I): HA 4.190 4.190 3.882 0.308 RESID 12 (I): H 7.940 7.940 8.288 -0.348 N HA C CA CB H RESID 3 (Y): ----- 0.120 ----- ----- ----- 0.484 RESID 4 (E): ----- -0.113 ----- ----- ----- -0.209 RESID 5 (N): ----- -0.076 ----- ----- ----- -0.074 RESID 6 (K): ----- 0.321 ----- ----- ----- -0.337 RESID 7 (P): ----- -0.187 ----- ----- ----- ----- RESID 8 (R): ----- 0.073 ----- ----- ----- 0.285 RESID 9 (R): ----- 0.067 ----- ----- ----- -0.079 RESID 10 (P): ----- 0.048 ----- ----- ----- ----- RESID 11 (Y): ----- 0.435 ----- ----- ----- 0.211 RESID 12 (I): ----- 0.308 ----- ----- ----- -0.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 11 Average Difference: -0.111 +/- 0.196 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: 0.283 ppm Count: 9 Average Difference: -0.022 +/- 0.299 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.451 -0.121 RESID 2 (L): H 8.260 8.260 8.370 -0.110 RESID 3 (Y): HA 4.630 4.630 4.220 0.410 RESID 3 (Y): H 8.270 8.270 8.638 -0.368 RESID 4 (E): HA 4.260 4.260 4.276 -0.016 RESID 4 (E): H 8.330 8.330 8.344 -0.014 RESID 5 (N): HA 4.690 4.690 4.544 0.146 RESID 5 (N): H 8.480 8.480 8.447 0.033 RESID 6 (K): HA 4.650 4.650 4.277 0.373 RESID 6 (K): H 8.130 8.130 8.383 -0.253 RESID 7 (P): HA 4.380 4.380 4.545 -0.165 RESID 8 (R): HA 4.310 4.310 4.360 -0.050 RESID 8 (R): H 8.490 8.490 7.950 0.540 RESID 9 (R): HA 4.650 4.650 4.364 0.286 RESID 9 (R): H 8.330 8.330 8.494 -0.164 RESID 10 (P): HA 4.420 4.420 4.111 0.309 RESID 11 (Y): HA 4.630 4.630 4.302 0.328 RESID 11 (Y): H 8.040 8.040 8.334 -0.294 RESID 12 (I): HA 4.190 4.190 3.898 0.292 RESID 12 (I): H 7.940 7.940 8.549 -0.609 N HA C CA CB H RESID 3 (Y): ----- 0.410 ----- ----- ----- -0.368 RESID 4 (E): ----- -0.016 ----- ----- ----- -0.014 RESID 5 (N): ----- 0.146 ----- ----- ----- 0.033 RESID 6 (K): ----- 0.373 ----- ----- ----- -0.253 RESID 7 (P): ----- -0.165 ----- ----- ----- ----- RESID 8 (R): ----- -0.050 ----- ----- ----- 0.540 RESID 9 (R): ----- 0.286 ----- ----- ----- -0.164 RESID 10 (P): ----- 0.309 ----- ----- ----- ----- RESID 11 (Y): ----- 0.328 ----- ----- ----- -0.294 RESID 12 (I): ----- 0.292 ----- ----- ----- -0.609 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 11 Average Difference: -0.163 +/- 0.212 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: 0.331 ppm Count: 9 Average Difference: 0.138 +/- 0.320 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.464 -0.134 RESID 2 (L): H 8.260 8.260 8.133 0.127 RESID 3 (Y): HA 4.630 4.630 4.276 0.354 RESID 3 (Y): H 8.270 8.270 7.968 0.302 RESID 4 (E): HA 4.260 4.260 4.254 0.006 RESID 4 (E): H 8.330 8.330 8.484 -0.154 RESID 5 (N): HA 4.690 4.690 4.845 -0.155 RESID 5 (N): H 8.480 8.480 8.551 -0.071 RESID 6 (K): HA 4.650 4.650 4.393 0.257 RESID 6 (K): H 8.130 8.130 8.462 -0.332 RESID 7 (P): HA 4.380 4.380 4.623 -0.243 RESID 8 (R): HA 4.310 4.310 4.317 -0.007 RESID 8 (R): H 8.490 8.490 8.414 0.076 RESID 9 (R): HA 4.650 4.650 4.615 0.035 RESID 9 (R): H 8.330 8.330 8.170 0.160 RESID 10 (P): HA 4.420 4.420 4.408 0.012 RESID 11 (Y): HA 4.630 4.630 4.249 0.381 RESID 11 (Y): H 8.040 8.040 8.406 -0.366 RESID 12 (I): HA 4.190 4.190 3.949 0.241 RESID 12 (I): H 7.940 7.940 8.140 -0.200 N HA C CA CB H RESID 3 (Y): ----- 0.354 ----- ----- ----- 0.302 RESID 4 (E): ----- 0.006 ----- ----- ----- -0.154 RESID 5 (N): ----- -0.155 ----- ----- ----- -0.071 RESID 6 (K): ----- 0.257 ----- ----- ----- -0.332 RESID 7 (P): ----- -0.243 ----- ----- ----- ----- RESID 8 (R): ----- -0.007 ----- ----- ----- 0.076 RESID 9 (R): ----- 0.035 ----- ----- ----- 0.160 RESID 10 (P): ----- 0.012 ----- ----- ----- ----- RESID 11 (Y): ----- 0.381 ----- ----- ----- -0.366 RESID 12 (I): ----- 0.241 ----- ----- ----- -0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 11 Average Difference: -0.068 +/- 0.211 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: 0.224 ppm Count: 9 Average Difference: 0.051 +/- 0.231 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.421 -0.091 RESID 2 (L): H 8.260 8.260 8.316 -0.056 RESID 3 (Y): HA 4.630 4.630 4.380 0.250 RESID 3 (Y): H 8.270 8.270 8.515 -0.245 RESID 4 (E): HA 4.260 4.260 4.180 0.080 RESID 4 (E): H 8.330 8.330 8.955 -0.625 RESID 5 (N): HA 4.690 4.690 4.753 -0.063 RESID 5 (N): H 8.480 8.480 7.951 0.529 RESID 6 (K): HA 4.650 4.650 4.463 0.187 RESID 6 (K): H 8.130 8.130 8.522 -0.392 RESID 7 (P): HA 4.380 4.380 4.502 -0.122 RESID 8 (R): HA 4.310 4.310 4.413 -0.103 RESID 8 (R): H 8.490 8.490 8.137 0.353 RESID 9 (R): HA 4.650 4.650 4.622 0.028 RESID 9 (R): H 8.330 8.330 8.278 0.052 RESID 10 (P): HA 4.420 4.420 4.330 0.090 RESID 11 (Y): HA 4.630 4.630 4.405 0.225 RESID 11 (Y): H 8.040 8.040 8.318 -0.278 RESID 12 (I): HA 4.190 4.190 4.339 -0.149 RESID 12 (I): H 7.940 7.940 8.250 -0.310 N HA C CA CB H RESID 3 (Y): ----- 0.250 ----- ----- ----- -0.245 RESID 4 (E): ----- 0.080 ----- ----- ----- -0.625 RESID 5 (N): ----- -0.063 ----- ----- ----- 0.529 RESID 6 (K): ----- 0.187 ----- ----- ----- -0.392 RESID 7 (P): ----- -0.122 ----- ----- ----- ----- RESID 8 (R): ----- -0.103 ----- ----- ----- 0.353 RESID 9 (R): ----- 0.028 ----- ----- ----- 0.052 RESID 10 (P): ----- 0.090 ----- ----- ----- ----- RESID 11 (Y): ----- 0.225 ----- ----- ----- -0.278 RESID 12 (I): ----- -0.149 ----- ----- ----- -0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 11 Average Difference: -0.030 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 9 Average Difference: 0.108 +/- 0.368 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.415 -0.085 RESID 2 (L): H 8.260 8.260 8.147 0.113 RESID 3 (Y): HA 4.630 4.630 4.489 0.141 RESID 3 (Y): H 8.270 8.270 8.404 -0.134 RESID 4 (E): HA 4.260 4.260 4.321 -0.061 RESID 4 (E): H 8.330 8.330 8.678 -0.348 RESID 5 (N): HA 4.690 4.690 4.703 -0.013 RESID 5 (N): H 8.480 8.480 8.018 0.462 RESID 6 (K): HA 4.650 4.650 4.294 0.356 RESID 6 (K): H 8.130 8.130 8.332 -0.202 RESID 7 (P): HA 4.380 4.380 4.622 -0.242 RESID 8 (R): HA 4.310 4.310 4.392 -0.082 RESID 8 (R): H 8.490 8.490 8.264 0.226 RESID 9 (R): HA 4.650 4.650 4.623 0.027 RESID 9 (R): H 8.330 8.330 8.423 -0.093 RESID 10 (P): HA 4.420 4.420 4.365 0.055 RESID 11 (Y): HA 4.630 4.630 4.375 0.255 RESID 11 (Y): H 8.040 8.040 8.625 -0.585 RESID 12 (I): HA 4.190 4.190 4.178 0.012 RESID 12 (I): H 7.940 7.940 8.324 -0.384 N HA C CA CB H RESID 3 (Y): ----- 0.141 ----- ----- ----- -0.134 RESID 4 (E): ----- -0.061 ----- ----- ----- -0.348 RESID 5 (N): ----- -0.013 ----- ----- ----- 0.462 RESID 6 (K): ----- 0.356 ----- ----- ----- -0.202 RESID 7 (P): ----- -0.242 ----- ----- ----- ----- RESID 8 (R): ----- -0.082 ----- ----- ----- 0.226 RESID 9 (R): ----- 0.027 ----- ----- ----- -0.093 RESID 10 (P): ----- 0.055 ----- ----- ----- ----- RESID 11 (Y): ----- 0.255 ----- ----- ----- -0.585 RESID 12 (I): ----- 0.012 ----- ----- ----- -0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 11 Average Difference: -0.033 +/- 0.167 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: 0.326 ppm Count: 9 Average Difference: 0.105 +/- 0.327 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.398 -0.068 RESID 2 (L): H 8.260 8.260 7.759 0.501 RESID 3 (Y): HA 4.630 4.630 4.534 0.096 RESID 3 (Y): H 8.270 8.270 8.431 -0.161 RESID 4 (E): HA 4.260 4.260 4.100 0.160 RESID 4 (E): H 8.330 8.330 8.725 -0.395 RESID 5 (N): HA 4.690 4.690 4.677 0.013 RESID 5 (N): H 8.480 8.480 8.005 0.475 RESID 6 (K): HA 4.650 4.650 4.266 0.384 RESID 6 (K): H 8.130 8.130 8.497 -0.367 RESID 7 (P): HA 4.380 4.380 4.400 -0.020 RESID 8 (R): HA 4.310 4.310 4.334 -0.024 RESID 8 (R): H 8.490 8.490 8.083 0.407 RESID 9 (R): HA 4.650 4.650 4.319 0.331 RESID 9 (R): H 8.330 8.330 8.535 -0.205 RESID 10 (P): HA 4.420 4.420 4.200 0.220 RESID 11 (Y): HA 4.630 4.630 4.422 0.208 RESID 11 (Y): H 8.040 8.040 8.358 -0.318 RESID 12 (I): HA 4.190 4.190 4.138 0.052 RESID 12 (I): H 7.940 7.940 7.750 0.190 N HA C CA CB H RESID 3 (Y): ----- 0.096 ----- ----- ----- -0.161 RESID 4 (E): ----- 0.160 ----- ----- ----- -0.395 RESID 5 (N): ----- 0.013 ----- ----- ----- 0.475 RESID 6 (K): ----- 0.384 ----- ----- ----- -0.367 RESID 7 (P): ----- -0.020 ----- ----- ----- ----- RESID 8 (R): ----- -0.024 ----- ----- ----- 0.407 RESID 9 (R): ----- 0.331 ----- ----- ----- -0.205 RESID 10 (P): ----- 0.220 ----- ----- ----- ----- RESID 11 (Y): ----- 0.208 ----- ----- ----- -0.318 RESID 12 (I): ----- 0.052 ----- ----- ----- 0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 11 Average Difference: -0.123 +/- 0.150 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: 0.355 ppm Count: 9 Average Difference: -0.014 +/- 0.377 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.352 -0.022 RESID 2 (L): H 8.260 8.260 7.713 0.547 RESID 3 (Y): HA 4.630 4.630 4.432 0.198 RESID 3 (Y): H 8.270 8.270 8.729 -0.459 RESID 4 (E): HA 4.260 4.260 4.192 0.068 RESID 4 (E): H 8.330 8.330 8.855 -0.525 RESID 5 (N): HA 4.690 4.690 4.939 -0.249 RESID 5 (N): H 8.480 8.480 8.156 0.324 RESID 6 (K): HA 4.650 4.650 4.563 0.087 RESID 6 (K): H 8.130 8.130 8.450 -0.320 RESID 7 (P): HA 4.380 4.380 4.657 -0.277 RESID 8 (R): HA 4.310 4.310 4.275 0.035 RESID 8 (R): H 8.490 8.490 8.027 0.463 RESID 9 (R): HA 4.650 4.650 4.571 0.079 RESID 9 (R): H 8.330 8.330 8.375 -0.045 RESID 10 (P): HA 4.420 4.420 4.262 0.158 RESID 11 (Y): HA 4.630 4.630 4.375 0.255 RESID 11 (Y): H 8.040 8.040 8.036 0.004 RESID 12 (I): HA 4.190 4.190 4.489 -0.299 RESID 12 (I): H 7.940 7.940 8.247 -0.307 N HA C CA CB H RESID 3 (Y): ----- 0.198 ----- ----- ----- -0.459 RESID 4 (E): ----- 0.068 ----- ----- ----- -0.525 RESID 5 (N): ----- -0.249 ----- ----- ----- 0.324 RESID 6 (K): ----- 0.087 ----- ----- ----- -0.320 RESID 7 (P): ----- -0.277 ----- ----- ----- ----- RESID 8 (R): ----- 0.035 ----- ----- ----- 0.463 RESID 9 (R): ----- 0.079 ----- ----- ----- -0.045 RESID 10 (P): ----- 0.158 ----- ----- ----- ----- RESID 11 (Y): ----- 0.255 ----- ----- ----- 0.004 RESID 12 (I): ----- -0.299 ----- ----- ----- -0.307 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: 11 Average Difference: -0.003 +/- 0.194 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: 0.380 ppm Count: 9 Average Difference: 0.035 +/- 0.402 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.338 -0.008 RESID 2 (L): H 8.260 8.260 7.821 0.439 RESID 3 (Y): HA 4.630 4.630 4.442 0.188 RESID 3 (Y): H 8.270 8.270 8.818 -0.548 RESID 4 (E): HA 4.260 4.260 4.064 0.196 RESID 4 (E): H 8.330 8.330 8.105 0.225 RESID 5 (N): HA 4.690 4.690 4.610 0.080 RESID 5 (N): H 8.480 8.480 8.283 0.197 RESID 6 (K): HA 4.650 4.650 4.466 0.184 RESID 6 (K): H 8.130 8.130 8.411 -0.281 RESID 7 (P): HA 4.380 4.380 4.581 -0.201 RESID 8 (R): HA 4.310 4.310 4.293 0.017 RESID 8 (R): H 8.490 8.490 8.163 0.327 RESID 9 (R): HA 4.650 4.650 4.619 0.031 RESID 9 (R): H 8.330 8.330 8.355 -0.025 RESID 10 (P): HA 4.420 4.420 4.486 -0.066 RESID 11 (Y): HA 4.630 4.630 4.640 -0.010 RESID 11 (Y): H 8.040 8.040 8.464 -0.424 RESID 12 (I): HA 4.190 4.190 3.613 0.577 RESID 12 (I): H 7.940 7.940 8.524 -0.584 N HA C CA CB H RESID 3 (Y): ----- 0.188 ----- ----- ----- -0.548 RESID 4 (E): ----- 0.196 ----- ----- ----- 0.225 RESID 5 (N): ----- 0.080 ----- ----- ----- 0.197 RESID 6 (K): ----- 0.184 ----- ----- ----- -0.281 RESID 7 (P): ----- -0.201 ----- ----- ----- ----- RESID 8 (R): ----- 0.017 ----- ----- ----- 0.327 RESID 9 (R): ----- 0.031 ----- ----- ----- -0.025 RESID 10 (P): ----- -0.066 ----- ----- ----- ----- RESID 11 (Y): ----- -0.010 ----- ----- ----- -0.424 RESID 12 (I): ----- 0.577 ----- ----- ----- -0.584 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: 11 Average Difference: -0.090 +/- 0.201 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: 0.379 ppm Count: 9 Average Difference: 0.075 +/- 0.394 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.330 4.330 4.426 -0.096 RESID 2 (L): H 8.260 8.260 7.748 0.512 RESID 3 (Y): HA 4.630 4.630 4.530 0.100 RESID 3 (Y): H 8.270 8.270 8.520 -0.250 RESID 4 (E): HA 4.260 4.260 4.255 0.005 RESID 4 (E): H 8.330 8.330 8.859 -0.529 RESID 5 (N): HA 4.690 4.690 4.845 -0.155 RESID 5 (N): H 8.480 8.480 7.767 0.713 RESID 6 (K): HA 4.650 4.650 4.265 0.385 RESID 6 (K): H 8.130 8.130 8.437 -0.307 RESID 7 (P): HA 4.380 4.380 4.470 -0.090 RESID 8 (R): HA 4.310 4.310 4.381 -0.071 RESID 8 (R): H 8.490 8.490 8.124 0.366 RESID 9 (R): HA 4.650 4.650 4.394 0.256 RESID 9 (R): H 8.330 8.330 8.573 -0.243 RESID 10 (P): HA 4.420 4.420 4.439 -0.019 RESID 11 (Y): HA 4.630 4.630 4.374 0.256 RESID 11 (Y): H 8.040 8.040 8.297 -0.257 RESID 12 (I): HA 4.190 4.190 4.366 -0.176 RESID 12 (I): H 7.940 7.940 7.741 0.199 N HA C CA CB H RESID 3 (Y): ----- 0.100 ----- ----- ----- -0.250 RESID 4 (E): ----- 0.005 ----- ----- ----- -0.529 RESID 5 (N): ----- -0.155 ----- ----- ----- 0.713 RESID 6 (K): ----- 0.385 ----- ----- ----- -0.307 RESID 7 (P): ----- -0.090 ----- ----- ----- ----- RESID 8 (R): ----- -0.071 ----- ----- ----- 0.366 RESID 9 (R): ----- 0.256 ----- ----- ----- -0.243 RESID 10 (P): ----- -0.019 ----- ----- ----- ----- RESID 11 (Y): ----- 0.256 ----- ----- ----- -0.257 RESID 12 (I): ----- -0.176 ----- ----- ----- 0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 11 Average Difference: -0.036 +/- 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: 0.409 ppm Count: 9 Average Difference: -0.022 +/- 0.433 ppm