For BMRB entry 18163: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.106 0.184 RESID 2 (L): H 8.230 8.230 8.220 0.010 RESID 3 (Y): HA 4.620 4.620 4.476 0.144 RESID 3 (Y): H 8.200 8.200 7.977 0.223 RESID 4 (E): HA 4.250 4.250 4.387 -0.137 RESID 4 (E): H 8.300 8.300 8.698 -0.398 RESID 5 (N): HA 4.670 4.670 4.912 -0.242 RESID 5 (N): H 8.440 8.440 8.673 -0.233 RESID 6 (K): HA 4.650 4.650 4.541 0.109 RESID 6 (K): H 8.100 8.100 8.641 -0.541 RESID 7 (P): HA 4.360 4.360 4.615 -0.255 RESID 8 (R): HA 4.270 4.270 4.363 -0.093 RESID 8 (R): H 8.450 8.450 8.404 0.046 RESID 9 (R): HA 4.650 4.650 4.798 -0.148 RESID 9 (R): H 8.300 8.300 8.049 0.251 RESID 10 (P): HA 4.410 4.410 4.511 -0.101 RESID 11 (Y): HA 4.620 4.620 4.297 0.323 RESID 11 (Y): H 8.010 8.010 8.758 -0.748 RESID 12 (I): HA 4.170 4.170 3.835 0.335 RESID 12 (I): H 7.900 7.900 7.852 0.048 N HA C CA CB H RESID 3 (Y): ----- 0.144 ----- ----- ----- 0.223 RESID 4 (E): ----- -0.137 ----- ----- ----- -0.398 RESID 5 (N): ----- -0.242 ----- ----- ----- -0.233 RESID 6 (K): ----- 0.109 ----- ----- ----- -0.541 RESID 7 (P): ----- -0.255 ----- ----- ----- ----- RESID 8 (R): ----- -0.093 ----- ----- ----- 0.046 RESID 9 (R): ----- -0.148 ----- ----- ----- 0.251 RESID 10 (P): ----- -0.101 ----- ----- ----- ----- RESID 11 (Y): ----- 0.323 ----- ----- ----- -0.748 RESID 12 (I): ----- 0.335 ----- ----- ----- 0.048 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: -0.011 +/- 0.216 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: 0.149 +/- 0.350 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.146 0.144 RESID 2 (L): H 8.230 8.230 8.387 -0.157 RESID 3 (Y): HA 4.620 4.620 4.509 0.111 RESID 3 (Y): H 8.200 8.200 7.882 0.318 RESID 4 (E): HA 4.250 4.250 4.481 -0.231 RESID 4 (E): H 8.300 8.300 8.288 0.012 RESID 5 (N): HA 4.670 4.670 4.881 -0.211 RESID 5 (N): H 8.440 8.440 8.695 -0.255 RESID 6 (K): HA 4.650 4.650 4.341 0.309 RESID 6 (K): H 8.100 8.100 8.686 -0.586 RESID 7 (P): HA 4.360 4.360 4.561 -0.201 RESID 8 (R): HA 4.270 4.270 4.360 -0.090 RESID 8 (R): H 8.450 8.450 8.138 0.312 RESID 9 (R): HA 4.650 4.650 4.700 -0.050 RESID 9 (R): H 8.300 8.300 7.641 0.659 RESID 10 (P): HA 4.410 4.410 4.361 0.049 RESID 11 (Y): HA 4.620 4.620 4.322 0.298 RESID 11 (Y): H 8.010 8.010 8.523 -0.513 RESID 12 (I): HA 4.170 4.170 3.938 0.232 RESID 12 (I): H 7.900 7.900 7.934 -0.034 N HA C CA CB H RESID 3 (Y): ----- 0.111 ----- ----- ----- 0.318 RESID 4 (E): ----- -0.231 ----- ----- ----- 0.012 RESID 5 (N): ----- -0.211 ----- ----- ----- -0.255 RESID 6 (K): ----- 0.309 ----- ----- ----- -0.586 RESID 7 (P): ----- -0.201 ----- ----- ----- ----- RESID 8 (R): ----- -0.090 ----- ----- ----- 0.312 RESID 9 (R): ----- -0.050 ----- ----- ----- 0.659 RESID 10 (P): ----- 0.049 ----- ----- ----- ----- RESID 11 (Y): ----- 0.298 ----- ----- ----- -0.513 RESID 12 (I): ----- 0.232 ----- ----- ----- -0.034 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: 11 Average Difference: -0.033 +/- 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: 0.384 ppm Count: 9 Average Difference: 0.027 +/- 0.407 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.333 -0.043 RESID 2 (L): H 8.230 8.230 8.499 -0.269 RESID 3 (Y): HA 4.620 4.620 4.493 0.127 RESID 3 (Y): H 8.200 8.200 7.842 0.358 RESID 4 (E): HA 4.250 4.250 4.347 -0.097 RESID 4 (E): H 8.300 8.300 8.046 0.254 RESID 5 (N): HA 4.670 4.670 4.734 -0.064 RESID 5 (N): H 8.440 8.440 8.505 -0.065 RESID 6 (K): HA 4.650 4.650 4.287 0.363 RESID 6 (K): H 8.100 8.100 8.709 -0.609 RESID 7 (P): HA 4.360 4.360 4.640 -0.280 RESID 8 (R): HA 4.270 4.270 4.360 -0.090 RESID 8 (R): H 8.450 8.450 7.529 0.921 RESID 9 (R): HA 4.650 4.650 4.703 -0.053 RESID 9 (R): H 8.300 8.300 7.702 0.598 RESID 10 (P): HA 4.410 4.410 4.449 -0.039 RESID 11 (Y): HA 4.620 4.620 4.312 0.308 RESID 11 (Y): H 8.010 8.010 8.700 -0.690 RESID 12 (I): HA 4.170 4.170 3.960 0.210 RESID 12 (I): H 7.900 7.900 7.885 0.015 N HA C CA CB H RESID 3 (Y): ----- 0.127 ----- ----- ----- 0.358 RESID 4 (E): ----- -0.097 ----- ----- ----- 0.254 RESID 5 (N): ----- -0.064 ----- ----- ----- -0.065 RESID 6 (K): ----- 0.363 ----- ----- ----- -0.609 RESID 7 (P): ----- -0.280 ----- ----- ----- ----- RESID 8 (R): ----- -0.090 ----- ----- ----- 0.921 RESID 9 (R): ----- -0.053 ----- ----- ----- 0.598 RESID 10 (P): ----- -0.039 ----- ----- ----- ----- RESID 11 (Y): ----- 0.308 ----- ----- ----- -0.690 RESID 12 (I): ----- 0.210 ----- ----- ----- 0.015 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: -0.031 +/- 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: 0.508 ppm Count: 9 Average Difference: -0.057 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.158 0.132 RESID 2 (L): H 8.230 8.230 8.441 -0.211 RESID 3 (Y): HA 4.620 4.620 4.522 0.098 RESID 3 (Y): H 8.200 8.200 7.822 0.378 RESID 4 (E): HA 4.250 4.250 4.419 -0.169 RESID 4 (E): H 8.300 8.300 8.801 -0.501 RESID 5 (N): HA 4.670 4.670 4.866 -0.196 RESID 5 (N): H 8.440 8.440 8.715 -0.275 RESID 6 (K): HA 4.650 4.650 4.430 0.220 RESID 6 (K): H 8.100 8.100 8.790 -0.690 RESID 7 (P): HA 4.360 4.360 4.644 -0.284 RESID 8 (R): HA 4.270 4.270 4.378 -0.108 RESID 8 (R): H 8.450 8.450 7.803 0.647 RESID 9 (R): HA 4.650 4.650 4.716 -0.066 RESID 9 (R): H 8.300 8.300 7.675 0.625 RESID 10 (P): HA 4.410 4.410 4.432 -0.022 RESID 11 (Y): HA 4.620 4.620 4.365 0.255 RESID 11 (Y): H 8.010 8.010 8.671 -0.661 RESID 12 (I): HA 4.170 4.170 3.958 0.212 RESID 12 (I): H 7.900 7.900 7.913 -0.013 N HA C CA CB H RESID 3 (Y): ----- 0.098 ----- ----- ----- 0.378 RESID 4 (E): ----- -0.169 ----- ----- ----- -0.501 RESID 5 (N): ----- -0.196 ----- ----- ----- -0.275 RESID 6 (K): ----- 0.220 ----- ----- ----- -0.690 RESID 7 (P): ----- -0.284 ----- ----- ----- ----- RESID 8 (R): ----- -0.108 ----- ----- ----- 0.647 RESID 9 (R): ----- -0.066 ----- ----- ----- 0.625 RESID 10 (P): ----- -0.022 ----- ----- ----- ----- RESID 11 (Y): ----- 0.255 ----- ----- ----- -0.661 RESID 12 (I): ----- 0.212 ----- ----- ----- -0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 11 Average Difference: -0.007 +/- 0.187 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: 9 Average Difference: 0.078 +/- 0.522 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.160 0.130 RESID 2 (L): H 8.230 8.230 8.420 -0.190 RESID 3 (Y): HA 4.620 4.620 4.530 0.090 RESID 3 (Y): H 8.200 8.200 7.903 0.297 RESID 4 (E): HA 4.250 4.250 4.488 -0.238 RESID 4 (E): H 8.300 8.300 8.653 -0.353 RESID 5 (N): HA 4.670 4.670 4.807 -0.137 RESID 5 (N): H 8.440 8.440 8.623 -0.183 RESID 6 (K): HA 4.650 4.650 4.742 -0.092 RESID 6 (K): H 8.100 8.100 8.548 -0.448 RESID 7 (P): HA 4.360 4.360 4.703 -0.343 RESID 8 (R): HA 4.270 4.270 4.383 -0.113 RESID 8 (R): H 8.450 8.450 7.917 0.533 RESID 9 (R): HA 4.650 4.650 4.744 -0.094 RESID 9 (R): H 8.300 8.300 8.373 -0.073 RESID 10 (P): HA 4.410 4.410 4.488 -0.078 RESID 11 (Y): HA 4.620 4.620 4.148 0.472 RESID 11 (Y): H 8.010 8.010 8.349 -0.339 RESID 12 (I): HA 4.170 4.170 4.046 0.124 RESID 12 (I): H 7.900 7.900 8.097 -0.197 N HA C CA CB H RESID 3 (Y): ----- 0.090 ----- ----- ----- 0.297 RESID 4 (E): ----- -0.238 ----- ----- ----- -0.353 RESID 5 (N): ----- -0.137 ----- ----- ----- -0.183 RESID 6 (K): ----- -0.092 ----- ----- ----- -0.448 RESID 7 (P): ----- -0.343 ----- ----- ----- ----- RESID 8 (R): ----- -0.113 ----- ----- ----- 0.533 RESID 9 (R): ----- -0.094 ----- ----- ----- -0.073 RESID 10 (P): ----- -0.078 ----- ----- ----- ----- RESID 11 (Y): ----- 0.472 ----- ----- ----- -0.339 RESID 12 (I): ----- 0.124 ----- ----- ----- -0.197 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: 0.025 +/- 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: 0.321 ppm Count: 9 Average Difference: 0.106 +/- 0.321 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.277 0.013 RESID 2 (L): H 8.230 8.230 8.209 0.021 RESID 3 (Y): HA 4.620 4.620 4.501 0.119 RESID 3 (Y): H 8.200 8.200 7.864 0.336 RESID 4 (E): HA 4.250 4.250 4.299 -0.049 RESID 4 (E): H 8.300 8.300 8.111 0.189 RESID 5 (N): HA 4.670 4.670 4.800 -0.130 RESID 5 (N): H 8.440 8.440 8.458 -0.018 RESID 6 (K): HA 4.650 4.650 4.635 0.015 RESID 6 (K): H 8.100 8.100 8.510 -0.410 RESID 7 (P): HA 4.360 4.360 4.707 -0.347 RESID 8 (R): HA 4.270 4.270 4.438 -0.168 RESID 8 (R): H 8.450 8.450 7.944 0.506 RESID 9 (R): HA 4.650 4.650 4.690 -0.040 RESID 9 (R): H 8.300 8.300 8.299 0.001 RESID 10 (P): HA 4.410 4.410 4.551 -0.141 RESID 11 (Y): HA 4.620 4.620 4.280 0.340 RESID 11 (Y): H 8.010 8.010 8.748 -0.738 RESID 12 (I): HA 4.170 4.170 3.808 0.362 RESID 12 (I): H 7.900 7.900 8.021 -0.121 N HA C CA CB H RESID 3 (Y): ----- 0.119 ----- ----- ----- 0.336 RESID 4 (E): ----- -0.049 ----- ----- ----- 0.189 RESID 5 (N): ----- -0.130 ----- ----- ----- -0.018 RESID 6 (K): ----- 0.015 ----- ----- ----- -0.410 RESID 7 (P): ----- -0.347 ----- ----- ----- ----- RESID 8 (R): ----- -0.168 ----- ----- ----- 0.506 RESID 9 (R): ----- -0.040 ----- ----- ----- 0.001 RESID 10 (P): ----- -0.141 ----- ----- ----- ----- RESID 11 (Y): ----- 0.340 ----- ----- ----- -0.738 RESID 12 (I): ----- 0.362 ----- ----- ----- -0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 11 Average Difference: 0.002 +/- 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: 0.355 ppm Count: 9 Average Difference: 0.026 +/- 0.375 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.148 0.142 RESID 2 (L): H 8.230 8.230 8.215 0.015 RESID 3 (Y): HA 4.620 4.620 4.456 0.164 RESID 3 (Y): H 8.200 8.200 8.117 0.083 RESID 4 (E): HA 4.250 4.250 4.402 -0.152 RESID 4 (E): H 8.300 8.300 8.268 0.032 RESID 5 (N): HA 4.670 4.670 4.843 -0.173 RESID 5 (N): H 8.440 8.440 7.734 0.706 RESID 6 (K): HA 4.650 4.650 4.426 0.224 RESID 6 (K): H 8.100 8.100 8.688 -0.588 RESID 7 (P): HA 4.360 4.360 4.603 -0.243 RESID 8 (R): HA 4.270 4.270 4.347 -0.077 RESID 8 (R): H 8.450 8.450 7.761 0.689 RESID 9 (R): HA 4.650 4.650 4.688 -0.038 RESID 9 (R): H 8.300 8.300 7.606 0.694 RESID 10 (P): HA 4.410 4.410 4.407 0.003 RESID 11 (Y): HA 4.620 4.620 4.273 0.347 RESID 11 (Y): H 8.010 8.010 8.524 -0.514 RESID 12 (I): HA 4.170 4.170 3.885 0.285 RESID 12 (I): H 7.900 7.900 7.764 0.136 N HA C CA CB H RESID 3 (Y): ----- 0.164 ----- ----- ----- 0.083 RESID 4 (E): ----- -0.152 ----- ----- ----- 0.032 RESID 5 (N): ----- -0.173 ----- ----- ----- 0.706 RESID 6 (K): ----- 0.224 ----- ----- ----- -0.588 RESID 7 (P): ----- -0.243 ----- ----- ----- ----- RESID 8 (R): ----- -0.077 ----- ----- ----- 0.689 RESID 9 (R): ----- -0.038 ----- ----- ----- 0.694 RESID 10 (P): ----- 0.003 ----- ----- ----- ----- RESID 11 (Y): ----- 0.347 ----- ----- ----- -0.514 RESID 12 (I): ----- 0.285 ----- ----- ----- 0.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 11 Average Difference: -0.044 +/- 0.199 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: 9 Average Difference: -0.139 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.130 0.160 RESID 2 (L): H 8.230 8.230 8.466 -0.236 RESID 3 (Y): HA 4.620 4.620 4.501 0.119 RESID 3 (Y): H 8.200 8.200 7.832 0.368 RESID 4 (E): HA 4.250 4.250 4.509 -0.259 RESID 4 (E): H 8.300 8.300 8.668 -0.368 RESID 5 (N): HA 4.670 4.670 4.927 -0.257 RESID 5 (N): H 8.440 8.440 8.506 -0.066 RESID 6 (K): HA 4.650 4.650 4.427 0.223 RESID 6 (K): H 8.100 8.100 8.632 -0.532 RESID 7 (P): HA 4.360 4.360 4.767 -0.407 RESID 8 (R): HA 4.270 4.270 4.284 -0.014 RESID 8 (R): H 8.450 8.450 8.126 0.324 RESID 9 (R): HA 4.650 4.650 4.635 0.015 RESID 9 (R): H 8.300 8.300 7.694 0.606 RESID 10 (P): HA 4.410 4.410 4.579 -0.169 RESID 11 (Y): HA 4.620 4.620 4.430 0.190 RESID 11 (Y): H 8.010 8.010 8.860 -0.850 RESID 12 (I): HA 4.170 4.170 3.960 0.210 RESID 12 (I): H 7.900 7.900 7.768 0.132 N HA C CA CB H RESID 3 (Y): ----- 0.119 ----- ----- ----- 0.368 RESID 4 (E): ----- -0.259 ----- ----- ----- -0.368 RESID 5 (N): ----- -0.257 ----- ----- ----- -0.066 RESID 6 (K): ----- 0.223 ----- ----- ----- -0.532 RESID 7 (P): ----- -0.407 ----- ----- ----- ----- RESID 8 (R): ----- -0.014 ----- ----- ----- 0.324 RESID 9 (R): ----- 0.015 ----- ----- ----- 0.606 RESID 10 (P): ----- -0.169 ----- ----- ----- ----- RESID 11 (Y): ----- 0.190 ----- ----- ----- -0.850 RESID 12 (I): ----- 0.210 ----- ----- ----- 0.132 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: 0.017 +/- 0.222 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: 0.450 ppm Count: 9 Average Difference: 0.069 +/- 0.472 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.136 0.154 RESID 2 (L): H 8.230 8.230 8.281 -0.051 RESID 3 (Y): HA 4.620 4.620 4.518 0.102 RESID 3 (Y): H 8.200 8.200 7.848 0.352 RESID 4 (E): HA 4.250 4.250 4.380 -0.130 RESID 4 (E): H 8.300 8.300 8.703 -0.403 RESID 5 (N): HA 4.670 4.670 4.895 -0.225 RESID 5 (N): H 8.440 8.440 7.998 0.442 RESID 6 (K): HA 4.650 4.650 4.564 0.086 RESID 6 (K): H 8.100 8.100 8.661 -0.561 RESID 7 (P): HA 4.360 4.360 4.679 -0.319 RESID 8 (R): HA 4.270 4.270 4.389 -0.119 RESID 8 (R): H 8.450 8.450 8.139 0.311 RESID 9 (R): HA 4.650 4.650 4.719 -0.069 RESID 9 (R): H 8.300 8.300 7.934 0.366 RESID 10 (P): HA 4.410 4.410 4.482 -0.072 RESID 11 (Y): HA 4.620 4.620 4.496 0.124 RESID 11 (Y): H 8.010 8.010 8.676 -0.666 RESID 12 (I): HA 4.170 4.170 3.941 0.229 RESID 12 (I): H 7.900 7.900 7.843 0.057 N HA C CA CB H RESID 3 (Y): ----- 0.102 ----- ----- ----- 0.352 RESID 4 (E): ----- -0.130 ----- ----- ----- -0.403 RESID 5 (N): ----- -0.225 ----- ----- ----- 0.442 RESID 6 (K): ----- 0.086 ----- ----- ----- -0.561 RESID 7 (P): ----- -0.319 ----- ----- ----- ----- RESID 8 (R): ----- -0.119 ----- ----- ----- 0.311 RESID 9 (R): ----- -0.069 ----- ----- ----- 0.366 RESID 10 (P): ----- -0.072 ----- ----- ----- ----- RESID 11 (Y): ----- 0.124 ----- ----- ----- -0.666 RESID 12 (I): ----- 0.229 ----- ----- ----- 0.057 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 11 Average Difference: 0.022 +/- 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: 0.405 ppm Count: 9 Average Difference: 0.017 +/- 0.429 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.276 0.014 RESID 2 (L): H 8.230 8.230 8.306 -0.076 RESID 3 (Y): HA 4.620 4.620 4.483 0.137 RESID 3 (Y): H 8.200 8.200 7.877 0.323 RESID 4 (E): HA 4.250 4.250 4.339 -0.089 RESID 4 (E): H 8.300 8.300 8.095 0.205 RESID 5 (N): HA 4.670 4.670 4.848 -0.178 RESID 5 (N): H 8.440 8.440 8.289 0.151 RESID 6 (K): HA 4.650 4.650 4.617 0.033 RESID 6 (K): H 8.100 8.100 8.669 -0.569 RESID 7 (P): HA 4.360 4.360 4.636 -0.276 RESID 8 (R): HA 4.270 4.270 4.385 -0.115 RESID 8 (R): H 8.450 8.450 8.041 0.409 RESID 9 (R): HA 4.650 4.650 4.705 -0.055 RESID 9 (R): H 8.300 8.300 7.815 0.485 RESID 10 (P): HA 4.410 4.410 4.523 -0.113 RESID 11 (Y): HA 4.620 4.620 4.341 0.279 RESID 11 (Y): H 8.010 8.010 8.763 -0.753 RESID 12 (I): HA 4.170 4.170 3.905 0.265 RESID 12 (I): H 7.900 7.900 8.038 -0.138 N HA C CA CB H RESID 3 (Y): ----- 0.137 ----- ----- ----- 0.323 RESID 4 (E): ----- -0.089 ----- ----- ----- 0.205 RESID 5 (N): ----- -0.178 ----- ----- ----- 0.151 RESID 6 (K): ----- 0.033 ----- ----- ----- -0.569 RESID 7 (P): ----- -0.276 ----- ----- ----- ----- RESID 8 (R): ----- -0.115 ----- ----- ----- 0.409 RESID 9 (R): ----- -0.055 ----- ----- ----- 0.485 RESID 10 (P): ----- -0.113 ----- ----- ----- ----- RESID 11 (Y): ----- 0.279 ----- ----- ----- -0.753 RESID 12 (I): ----- 0.265 ----- ----- ----- -0.138 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: 0.009 +/- 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: 0.406 ppm Count: 9 Average Difference: -0.004 +/- 0.431 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.138 0.152 RESID 2 (L): H 8.230 8.230 8.290 -0.060 RESID 3 (Y): HA 4.620 4.620 4.484 0.136 RESID 3 (Y): H 8.200 8.200 7.873 0.327 RESID 4 (E): HA 4.250 4.250 4.345 -0.095 RESID 4 (E): H 8.300 8.300 8.537 -0.237 RESID 5 (N): HA 4.670 4.670 4.780 -0.110 RESID 5 (N): H 8.440 8.440 8.472 -0.032 RESID 6 (K): HA 4.650 4.650 4.591 0.059 RESID 6 (K): H 8.100 8.100 8.561 -0.461 RESID 7 (P): HA 4.360 4.360 4.700 -0.340 RESID 8 (R): HA 4.270 4.270 4.409 -0.139 RESID 8 (R): H 8.450 8.450 7.909 0.541 RESID 9 (R): HA 4.650 4.650 4.643 0.007 RESID 9 (R): H 8.300 8.300 8.250 0.050 RESID 10 (P): HA 4.410 4.410 4.347 0.063 RESID 11 (Y): HA 4.620 4.620 4.330 0.290 RESID 11 (Y): H 8.010 8.010 8.478 -0.468 RESID 12 (I): HA 4.170 4.170 3.970 0.200 RESID 12 (I): H 7.900 7.900 7.879 0.021 N HA C CA CB H RESID 3 (Y): ----- 0.136 ----- ----- ----- 0.327 RESID 4 (E): ----- -0.095 ----- ----- ----- -0.237 RESID 5 (N): ----- -0.110 ----- ----- ----- -0.032 RESID 6 (K): ----- 0.059 ----- ----- ----- -0.461 RESID 7 (P): ----- -0.340 ----- ----- ----- ----- RESID 8 (R): ----- -0.139 ----- ----- ----- 0.541 RESID 9 (R): ----- 0.007 ----- ----- ----- 0.050 RESID 10 (P): ----- 0.063 ----- ----- ----- ----- RESID 11 (Y): ----- 0.290 ----- ----- ----- -0.468 RESID 12 (I): ----- 0.200 ----- ----- ----- 0.021 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: -0.020 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 9 Average Difference: 0.036 +/- 0.332 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.082 0.208 RESID 2 (L): H 8.230 8.230 8.320 -0.090 RESID 3 (Y): HA 4.620 4.620 4.535 0.085 RESID 3 (Y): H 8.200 8.200 7.786 0.414 RESID 4 (E): HA 4.250 4.250 4.491 -0.241 RESID 4 (E): H 8.300 8.300 8.641 -0.341 RESID 5 (N): HA 4.670 4.670 4.860 -0.190 RESID 5 (N): H 8.440 8.440 8.564 -0.124 RESID 6 (K): HA 4.650 4.650 4.495 0.155 RESID 6 (K): H 8.100 8.100 8.586 -0.486 RESID 7 (P): HA 4.360 4.360 4.656 -0.296 RESID 8 (R): HA 4.270 4.270 4.296 -0.026 RESID 8 (R): H 8.450 8.450 8.185 0.265 RESID 9 (R): HA 4.650 4.650 4.640 0.010 RESID 9 (R): H 8.300 8.300 7.746 0.554 RESID 10 (P): HA 4.410 4.410 4.449 -0.039 RESID 11 (Y): HA 4.620 4.620 4.497 0.123 RESID 11 (Y): H 8.010 8.010 8.794 -0.784 RESID 12 (I): HA 4.170 4.170 3.887 0.283 RESID 12 (I): H 7.900 7.900 8.032 -0.132 N HA C CA CB H RESID 3 (Y): ----- 0.085 ----- ----- ----- 0.414 RESID 4 (E): ----- -0.241 ----- ----- ----- -0.341 RESID 5 (N): ----- -0.190 ----- ----- ----- -0.124 RESID 6 (K): ----- 0.155 ----- ----- ----- -0.486 RESID 7 (P): ----- -0.296 ----- ----- ----- ----- RESID 8 (R): ----- -0.026 ----- ----- ----- 0.265 RESID 9 (R): ----- 0.010 ----- ----- ----- 0.554 RESID 10 (P): ----- -0.039 ----- ----- ----- ----- RESID 11 (Y): ----- 0.123 ----- ----- ----- -0.784 RESID 12 (I): ----- 0.283 ----- ----- ----- -0.132 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: -0.007 +/- 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: 0.416 ppm Count: 9 Average Difference: 0.081 +/- 0.433 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.134 0.156 RESID 2 (L): H 8.230 8.230 8.268 -0.038 RESID 3 (Y): HA 4.620 4.620 4.483 0.137 RESID 3 (Y): H 8.200 8.200 7.958 0.242 RESID 4 (E): HA 4.250 4.250 4.340 -0.090 RESID 4 (E): H 8.300 8.300 8.357 -0.057 RESID 5 (N): HA 4.670 4.670 4.833 -0.163 RESID 5 (N): H 8.440 8.440 8.368 0.072 RESID 6 (K): HA 4.650 4.650 4.572 0.078 RESID 6 (K): H 8.100 8.100 8.451 -0.351 RESID 7 (P): HA 4.360 4.360 4.618 -0.258 RESID 8 (R): HA 4.270 4.270 4.436 -0.166 RESID 8 (R): H 8.450 8.450 7.983 0.467 RESID 9 (R): HA 4.650 4.650 4.706 -0.056 RESID 9 (R): H 8.300 8.300 8.328 -0.028 RESID 10 (P): HA 4.410 4.410 4.536 -0.126 RESID 11 (Y): HA 4.620 4.620 4.415 0.205 RESID 11 (Y): H 8.010 8.010 8.624 -0.614 RESID 12 (I): HA 4.170 4.170 3.853 0.317 RESID 12 (I): H 7.900 7.900 8.000 -0.100 N HA C CA CB H RESID 3 (Y): ----- 0.137 ----- ----- ----- 0.242 RESID 4 (E): ----- -0.090 ----- ----- ----- -0.057 RESID 5 (N): ----- -0.163 ----- ----- ----- 0.072 RESID 6 (K): ----- 0.078 ----- ----- ----- -0.351 RESID 7 (P): ----- -0.258 ----- ----- ----- ----- RESID 8 (R): ----- -0.166 ----- ----- ----- 0.467 RESID 9 (R): ----- -0.056 ----- ----- ----- -0.028 RESID 10 (P): ----- -0.126 ----- ----- ----- ----- RESID 11 (Y): ----- 0.205 ----- ----- ----- -0.614 RESID 12 (I): ----- 0.317 ----- ----- ----- -0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 11 Average Difference: -0.003 +/- 0.184 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: 0.045 +/- 0.312 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.252 0.038 RESID 2 (L): H 8.230 8.230 8.331 -0.101 RESID 3 (Y): HA 4.620 4.620 4.491 0.129 RESID 3 (Y): H 8.200 8.200 8.123 0.077 RESID 4 (E): HA 4.250 4.250 4.377 -0.127 RESID 4 (E): H 8.300 8.300 7.710 0.590 RESID 5 (N): HA 4.670 4.670 4.627 0.043 RESID 5 (N): H 8.440 8.440 8.491 -0.051 RESID 6 (K): HA 4.650 4.650 4.375 0.275 RESID 6 (K): H 8.100 8.100 8.449 -0.349 RESID 7 (P): HA 4.360 4.360 4.635 -0.275 RESID 8 (R): HA 4.270 4.270 4.335 -0.065 RESID 8 (R): H 8.450 8.450 8.113 0.337 RESID 9 (R): HA 4.650 4.650 4.692 -0.042 RESID 9 (R): H 8.300 8.300 8.075 0.225 RESID 10 (P): HA 4.410 4.410 4.383 0.027 RESID 11 (Y): HA 4.620 4.620 4.337 0.283 RESID 11 (Y): H 8.010 8.010 8.538 -0.528 RESID 12 (I): HA 4.170 4.170 3.886 0.284 RESID 12 (I): H 7.900 7.900 7.856 0.044 N HA C CA CB H RESID 3 (Y): ----- 0.129 ----- ----- ----- 0.077 RESID 4 (E): ----- -0.127 ----- ----- ----- 0.590 RESID 5 (N): ----- 0.043 ----- ----- ----- -0.051 RESID 6 (K): ----- 0.275 ----- ----- ----- -0.349 RESID 7 (P): ----- -0.275 ----- ----- ----- ----- RESID 8 (R): ----- -0.065 ----- ----- ----- 0.337 RESID 9 (R): ----- -0.042 ----- ----- ----- 0.225 RESID 10 (P): ----- 0.027 ----- ----- ----- ----- RESID 11 (Y): ----- 0.283 ----- ----- ----- -0.528 RESID 12 (I): ----- 0.284 ----- ----- ----- 0.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 11 Average Difference: -0.052 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 9 Average Difference: -0.027 +/- 0.341 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.245 0.045 RESID 2 (L): H 8.230 8.230 8.355 -0.125 RESID 3 (Y): HA 4.620 4.620 4.518 0.102 RESID 3 (Y): H 8.200 8.200 7.887 0.313 RESID 4 (E): HA 4.250 4.250 4.315 -0.065 RESID 4 (E): H 8.300 8.300 8.120 0.180 RESID 5 (N): HA 4.670 4.670 4.863 -0.193 RESID 5 (N): H 8.440 8.440 8.412 0.028 RESID 6 (K): HA 4.650 4.650 4.614 0.036 RESID 6 (K): H 8.100 8.100 8.592 -0.492 RESID 7 (P): HA 4.360 4.360 4.711 -0.351 RESID 8 (R): HA 4.270 4.270 4.418 -0.148 RESID 8 (R): H 8.450 8.450 7.926 0.524 RESID 9 (R): HA 4.650 4.650 4.608 0.042 RESID 9 (R): H 8.300 8.300 8.243 0.057 RESID 10 (P): HA 4.410 4.410 4.360 0.050 RESID 11 (Y): HA 4.620 4.620 4.456 0.164 RESID 11 (Y): H 8.010 8.010 8.513 -0.503 RESID 12 (I): HA 4.170 4.170 3.951 0.219 RESID 12 (I): H 7.900 7.900 7.932 -0.032 N HA C CA CB H RESID 3 (Y): ----- 0.102 ----- ----- ----- 0.313 RESID 4 (E): ----- -0.065 ----- ----- ----- 0.180 RESID 5 (N): ----- -0.193 ----- ----- ----- 0.028 RESID 6 (K): ----- 0.036 ----- ----- ----- -0.492 RESID 7 (P): ----- -0.351 ----- ----- ----- ----- RESID 8 (R): ----- -0.148 ----- ----- ----- 0.524 RESID 9 (R): ----- 0.042 ----- ----- ----- 0.057 RESID 10 (P): ----- 0.050 ----- ----- ----- ----- RESID 11 (Y): ----- 0.164 ----- ----- ----- -0.503 RESID 12 (I): ----- 0.219 ----- ----- ----- -0.032 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 11 Average Difference: 0.009 +/- 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: 0.320 ppm Count: 9 Average Difference: 0.005 +/- 0.339 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.140 0.150 RESID 2 (L): H 8.230 8.230 8.248 -0.018 RESID 3 (Y): HA 4.620 4.620 4.514 0.106 RESID 3 (Y): H 8.200 8.200 7.934 0.266 RESID 4 (E): HA 4.250 4.250 4.405 -0.155 RESID 4 (E): H 8.300 8.300 8.782 -0.482 RESID 5 (N): HA 4.670 4.670 4.824 -0.154 RESID 5 (N): H 8.440 8.440 8.646 -0.206 RESID 6 (K): HA 4.650 4.650 4.469 0.181 RESID 6 (K): H 8.100 8.100 8.625 -0.525 RESID 7 (P): HA 4.360 4.360 4.689 -0.329 RESID 8 (R): HA 4.270 4.270 4.460 -0.190 RESID 8 (R): H 8.450 8.450 7.914 0.536 RESID 9 (R): HA 4.650 4.650 4.474 0.176 RESID 9 (R): H 8.300 8.300 8.171 0.129 RESID 10 (P): HA 4.410 4.410 4.307 0.103 RESID 11 (Y): HA 4.620 4.620 4.279 0.341 RESID 11 (Y): H 8.010 8.010 8.519 -0.509 RESID 12 (I): HA 4.170 4.170 3.961 0.209 RESID 12 (I): H 7.900 7.900 7.998 -0.098 N HA C CA CB H RESID 3 (Y): ----- 0.106 ----- ----- ----- 0.266 RESID 4 (E): ----- -0.155 ----- ----- ----- -0.482 RESID 5 (N): ----- -0.154 ----- ----- ----- -0.206 RESID 6 (K): ----- 0.181 ----- ----- ----- -0.525 RESID 7 (P): ----- -0.329 ----- ----- ----- ----- RESID 8 (R): ----- -0.190 ----- ----- ----- 0.536 RESID 9 (R): ----- 0.176 ----- ----- ----- 0.129 RESID 10 (P): ----- 0.103 ----- ----- ----- ----- RESID 11 (Y): ----- 0.341 ----- ----- ----- -0.509 RESID 12 (I): ----- 0.209 ----- ----- ----- -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 11 Average Difference: -0.040 +/- 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: 0.364 ppm Count: 9 Average Difference: 0.101 +/- 0.371 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.308 -0.018 RESID 2 (L): H 8.230 8.230 8.241 -0.011 RESID 3 (Y): HA 4.620 4.620 4.502 0.118 RESID 3 (Y): H 8.200 8.200 7.876 0.324 RESID 4 (E): HA 4.250 4.250 4.390 -0.140 RESID 4 (E): H 8.300 8.300 8.257 0.043 RESID 5 (N): HA 4.670 4.670 4.927 -0.257 RESID 5 (N): H 8.440 8.440 8.597 -0.157 RESID 6 (K): HA 4.650 4.650 4.600 0.050 RESID 6 (K): H 8.100 8.100 8.646 -0.546 RESID 7 (P): HA 4.360 4.360 4.717 -0.357 RESID 8 (R): HA 4.270 4.270 4.442 -0.172 RESID 8 (R): H 8.450 8.450 7.962 0.488 RESID 9 (R): HA 4.650 4.650 4.699 -0.049 RESID 9 (R): H 8.300 8.300 8.310 -0.010 RESID 10 (P): HA 4.410 4.410 4.561 -0.151 RESID 11 (Y): HA 4.620 4.620 4.410 0.210 RESID 11 (Y): H 8.010 8.010 8.638 -0.628 RESID 12 (I): HA 4.170 4.170 3.579 0.591 RESID 12 (I): H 7.900 7.900 7.529 0.371 N HA C CA CB H RESID 3 (Y): ----- 0.118 ----- ----- ----- 0.324 RESID 4 (E): ----- -0.140 ----- ----- ----- 0.043 RESID 5 (N): ----- -0.257 ----- ----- ----- -0.157 RESID 6 (K): ----- 0.050 ----- ----- ----- -0.546 RESID 7 (P): ----- -0.357 ----- ----- ----- ----- RESID 8 (R): ----- -0.172 ----- ----- ----- 0.488 RESID 9 (R): ----- -0.049 ----- ----- ----- -0.010 RESID 10 (P): ----- -0.151 ----- ----- ----- ----- RESID 11 (Y): ----- 0.210 ----- ----- ----- -0.628 RESID 12 (I): ----- 0.591 ----- ----- ----- 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: 0.248 ppm Count: 11 Average Difference: 0.016 +/- 0.260 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: 0.365 ppm Count: 9 Average Difference: 0.014 +/- 0.387 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.173 0.117 RESID 2 (L): H 8.230 8.230 8.156 0.074 RESID 3 (Y): HA 4.620 4.620 4.503 0.117 RESID 3 (Y): H 8.200 8.200 8.005 0.195 RESID 4 (E): HA 4.250 4.250 4.523 -0.273 RESID 4 (E): H 8.300 8.300 8.613 -0.313 RESID 5 (N): HA 4.670 4.670 4.860 -0.190 RESID 5 (N): H 8.440 8.440 8.580 -0.140 RESID 6 (K): HA 4.650 4.650 4.630 0.020 RESID 6 (K): H 8.100 8.100 8.553 -0.453 RESID 7 (P): HA 4.360 4.360 4.743 -0.383 RESID 8 (R): HA 4.270 4.270 4.418 -0.148 RESID 8 (R): H 8.450 8.450 7.853 0.597 RESID 9 (R): HA 4.650 4.650 4.629 0.021 RESID 9 (R): H 8.300 8.300 8.333 -0.033 RESID 10 (P): HA 4.410 4.410 4.633 -0.223 RESID 11 (Y): HA 4.620 4.620 4.390 0.230 RESID 11 (Y): H 8.010 8.010 8.812 -0.802 RESID 12 (I): HA 4.170 4.170 3.986 0.184 RESID 12 (I): H 7.900 7.900 7.957 -0.057 N HA C CA CB H RESID 3 (Y): ----- 0.117 ----- ----- ----- 0.195 RESID 4 (E): ----- -0.273 ----- ----- ----- -0.313 RESID 5 (N): ----- -0.190 ----- ----- ----- -0.140 RESID 6 (K): ----- 0.020 ----- ----- ----- -0.453 RESID 7 (P): ----- -0.383 ----- ----- ----- ----- RESID 8 (R): ----- -0.148 ----- ----- ----- 0.597 RESID 9 (R): ----- 0.021 ----- ----- ----- -0.033 RESID 10 (P): ----- -0.223 ----- ----- ----- ----- RESID 11 (Y): ----- 0.230 ----- ----- ----- -0.802 RESID 12 (I): ----- 0.184 ----- ----- ----- -0.057 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: 11 Average Difference: 0.048 +/- 0.205 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: 0.390 ppm Count: 9 Average Difference: 0.104 +/- 0.399 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.141 0.149 RESID 2 (L): H 8.230 8.230 8.409 -0.179 RESID 3 (Y): HA 4.620 4.620 4.405 0.215 RESID 3 (Y): H 8.200 8.200 7.782 0.418 RESID 4 (E): HA 4.250 4.250 4.470 -0.220 RESID 4 (E): H 8.300 8.300 8.115 0.185 RESID 5 (N): HA 4.670 4.670 4.860 -0.190 RESID 5 (N): H 8.440 8.440 8.658 -0.218 RESID 6 (K): HA 4.650 4.650 4.489 0.161 RESID 6 (K): H 8.100 8.100 8.615 -0.515 RESID 7 (P): HA 4.360 4.360 4.678 -0.318 RESID 8 (R): HA 4.270 4.270 4.350 -0.080 RESID 8 (R): H 8.450 8.450 8.100 0.350 RESID 9 (R): HA 4.650 4.650 4.747 -0.097 RESID 9 (R): H 8.300 8.300 7.742 0.558 RESID 10 (P): HA 4.410 4.410 4.608 -0.198 RESID 11 (Y): HA 4.620 4.620 4.221 0.399 RESID 11 (Y): H 8.010 8.010 8.765 -0.755 RESID 12 (I): HA 4.170 4.170 3.928 0.242 RESID 12 (I): H 7.900 7.900 8.085 -0.185 N HA C CA CB H RESID 3 (Y): ----- 0.215 ----- ----- ----- 0.418 RESID 4 (E): ----- -0.220 ----- ----- ----- 0.185 RESID 5 (N): ----- -0.190 ----- ----- ----- -0.218 RESID 6 (K): ----- 0.161 ----- ----- ----- -0.515 RESID 7 (P): ----- -0.318 ----- ----- ----- ----- RESID 8 (R): ----- -0.080 ----- ----- ----- 0.350 RESID 9 (R): ----- -0.097 ----- ----- ----- 0.558 RESID 10 (P): ----- -0.198 ----- ----- ----- ----- RESID 11 (Y): ----- 0.399 ----- ----- ----- -0.755 RESID 12 (I): ----- 0.242 ----- ----- ----- -0.185 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: 11 Average Difference: -0.006 +/- 0.235 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: 0.038 +/- 0.444 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.148 0.142 RESID 2 (L): H 8.230 8.230 8.325 -0.095 RESID 3 (Y): HA 4.620 4.620 4.549 0.071 RESID 3 (Y): H 8.200 8.200 7.830 0.370 RESID 4 (E): HA 4.250 4.250 4.458 -0.208 RESID 4 (E): H 8.300 8.300 8.604 -0.304 RESID 5 (N): HA 4.670 4.670 4.866 -0.196 RESID 5 (N): H 8.440 8.440 8.599 -0.159 RESID 6 (K): HA 4.650 4.650 4.571 0.079 RESID 6 (K): H 8.100 8.100 8.639 -0.539 RESID 7 (P): HA 4.360 4.360 4.659 -0.299 RESID 8 (R): HA 4.270 4.270 4.327 -0.057 RESID 8 (R): H 8.450 8.450 8.086 0.364 RESID 9 (R): HA 4.650 4.650 4.766 -0.116 RESID 9 (R): H 8.300 8.300 7.724 0.576 RESID 10 (P): HA 4.410 4.410 4.640 -0.230 RESID 11 (Y): HA 4.620 4.620 4.457 0.163 RESID 11 (Y): H 8.010 8.010 8.647 -0.637 RESID 12 (I): HA 4.170 4.170 3.666 0.504 RESID 12 (I): H 7.900 7.900 7.422 0.478 N HA C CA CB H RESID 3 (Y): ----- 0.071 ----- ----- ----- 0.370 RESID 4 (E): ----- -0.208 ----- ----- ----- -0.304 RESID 5 (N): ----- -0.196 ----- ----- ----- -0.159 RESID 6 (K): ----- 0.079 ----- ----- ----- -0.539 RESID 7 (P): ----- -0.299 ----- ----- ----- ----- RESID 8 (R): ----- -0.057 ----- ----- ----- 0.364 RESID 9 (R): ----- -0.116 ----- ----- ----- 0.576 RESID 10 (P): ----- -0.230 ----- ----- ----- ----- RESID 11 (Y): ----- 0.163 ----- ----- ----- -0.637 RESID 12 (I): ----- 0.504 ----- ----- ----- 0.478 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: 11 Average Difference: 0.013 +/- 0.235 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: 0.429 ppm Count: 9 Average Difference: -0.006 +/- 0.454 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.230 0.060 RESID 2 (L): H 8.230 8.230 8.567 -0.337 RESID 3 (Y): HA 4.620 4.620 4.544 0.076 RESID 3 (Y): H 8.200 8.200 7.872 0.328 RESID 4 (E): HA 4.250 4.250 4.286 -0.036 RESID 4 (E): H 8.300 8.300 8.117 0.183 RESID 5 (N): HA 4.670 4.670 4.840 -0.170 RESID 5 (N): H 8.440 8.440 8.408 0.032 RESID 6 (K): HA 4.650 4.650 4.575 0.075 RESID 6 (K): H 8.100 8.100 8.625 -0.525 RESID 7 (P): HA 4.360 4.360 4.639 -0.279 RESID 8 (R): HA 4.270 4.270 4.322 -0.052 RESID 8 (R): H 8.450 8.450 7.871 0.579 RESID 9 (R): HA 4.650 4.650 4.368 0.282 RESID 9 (R): H 8.300 8.300 8.178 0.122 RESID 10 (P): HA 4.410 4.410 4.414 -0.004 RESID 11 (Y): HA 4.620 4.620 4.148 0.472 RESID 11 (Y): H 8.010 8.010 7.767 0.243 RESID 12 (I): HA 4.170 4.170 3.928 0.242 RESID 12 (I): H 7.900 7.900 8.070 -0.170 N HA C CA CB H RESID 3 (Y): ----- 0.076 ----- ----- ----- 0.328 RESID 4 (E): ----- -0.036 ----- ----- ----- 0.183 RESID 5 (N): ----- -0.170 ----- ----- ----- 0.032 RESID 6 (K): ----- 0.075 ----- ----- ----- -0.525 RESID 7 (P): ----- -0.279 ----- ----- ----- ----- RESID 8 (R): ----- -0.052 ----- ----- ----- 0.579 RESID 9 (R): ----- 0.282 ----- ----- ----- 0.122 RESID 10 (P): ----- -0.004 ----- ----- ----- ----- RESID 11 (Y): ----- 0.472 ----- ----- ----- 0.243 RESID 12 (I): ----- 0.242 ----- ----- ----- -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 11 Average Difference: -0.060 +/- 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: 0.328 ppm Count: 9 Average Difference: -0.051 +/- 0.344 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.095 0.195 RESID 2 (L): H 8.230 8.230 8.248 -0.018 RESID 3 (Y): HA 4.620 4.620 4.507 0.113 RESID 3 (Y): H 8.200 8.200 7.897 0.303 RESID 4 (E): HA 4.250 4.250 4.487 -0.237 RESID 4 (E): H 8.300 8.300 8.257 0.043 RESID 5 (N): HA 4.670 4.670 4.884 -0.214 RESID 5 (N): H 8.440 8.440 8.630 -0.190 RESID 6 (K): HA 4.650 4.650 4.567 0.083 RESID 6 (K): H 8.100 8.100 8.645 -0.545 RESID 7 (P): HA 4.360 4.360 4.680 -0.320 RESID 8 (R): HA 4.270 4.270 4.362 -0.092 RESID 8 (R): H 8.450 8.450 8.406 0.044 RESID 9 (R): HA 4.650 4.650 4.787 -0.137 RESID 9 (R): H 8.300 8.300 8.172 0.128 RESID 10 (P): HA 4.410 4.410 4.509 -0.099 RESID 11 (Y): HA 4.620 4.620 4.289 0.331 RESID 11 (Y): H 8.010 8.010 8.733 -0.723 RESID 12 (I): HA 4.170 4.170 3.780 0.390 RESID 12 (I): H 7.900 7.900 8.028 -0.128 N HA C CA CB H RESID 3 (Y): ----- 0.113 ----- ----- ----- 0.303 RESID 4 (E): ----- -0.237 ----- ----- ----- 0.043 RESID 5 (N): ----- -0.214 ----- ----- ----- -0.190 RESID 6 (K): ----- 0.083 ----- ----- ----- -0.545 RESID 7 (P): ----- -0.320 ----- ----- ----- ----- RESID 8 (R): ----- -0.092 ----- ----- ----- 0.044 RESID 9 (R): ----- -0.137 ----- ----- ----- 0.128 RESID 10 (P): ----- -0.099 ----- ----- ----- ----- RESID 11 (Y): ----- 0.331 ----- ----- ----- -0.723 RESID 12 (I): ----- 0.390 ----- ----- ----- -0.128 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 11 Average Difference: -0.001 +/- 0.237 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: 0.121 +/- 0.326 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.150 0.140 RESID 2 (L): H 8.230 8.230 8.281 -0.051 RESID 3 (Y): HA 4.620 4.620 4.404 0.216 RESID 3 (Y): H 8.200 8.200 8.056 0.144 RESID 4 (E): HA 4.250 4.250 4.435 -0.185 RESID 4 (E): H 8.300 8.300 8.140 0.160 RESID 5 (N): HA 4.670 4.670 4.892 -0.222 RESID 5 (N): H 8.440 8.440 8.539 -0.099 RESID 6 (K): HA 4.650 4.650 4.385 0.265 RESID 6 (K): H 8.100 8.100 8.797 -0.697 RESID 7 (P): HA 4.360 4.360 4.642 -0.282 RESID 8 (R): HA 4.270 4.270 4.359 -0.089 RESID 8 (R): H 8.450 8.450 7.542 0.908 RESID 9 (R): HA 4.650 4.650 4.739 -0.089 RESID 9 (R): H 8.300 8.300 7.693 0.607 RESID 10 (P): HA 4.410 4.410 4.401 0.009 RESID 11 (Y): HA 4.620 4.620 4.288 0.332 RESID 11 (Y): H 8.010 8.010 8.489 -0.479 RESID 12 (I): HA 4.170 4.170 3.902 0.268 RESID 12 (I): H 7.900 7.900 7.883 0.017 N HA C CA CB H RESID 3 (Y): ----- 0.216 ----- ----- ----- 0.144 RESID 4 (E): ----- -0.185 ----- ----- ----- 0.160 RESID 5 (N): ----- -0.222 ----- ----- ----- -0.099 RESID 6 (K): ----- 0.265 ----- ----- ----- -0.697 RESID 7 (P): ----- -0.282 ----- ----- ----- ----- RESID 8 (R): ----- -0.089 ----- ----- ----- 0.908 RESID 9 (R): ----- -0.089 ----- ----- ----- 0.607 RESID 10 (P): ----- 0.009 ----- ----- ----- ----- RESID 11 (Y): ----- 0.332 ----- ----- ----- -0.479 RESID 12 (I): ----- 0.268 ----- ----- ----- 0.017 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: -0.033 +/- 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: 0.467 ppm Count: 9 Average Difference: -0.057 +/- 0.492 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.151 0.139 RESID 2 (L): H 8.230 8.230 8.139 0.091 RESID 3 (Y): HA 4.620 4.620 4.491 0.129 RESID 3 (Y): H 8.200 8.200 8.023 0.177 RESID 4 (E): HA 4.250 4.250 4.462 -0.212 RESID 4 (E): H 8.300 8.300 8.338 -0.038 RESID 5 (N): HA 4.670 4.670 4.908 -0.238 RESID 5 (N): H 8.440 8.440 8.607 -0.167 RESID 6 (K): HA 4.650 4.650 4.620 0.030 RESID 6 (K): H 8.100 8.100 8.584 -0.484 RESID 7 (P): HA 4.360 4.360 4.724 -0.364 RESID 8 (R): HA 4.270 4.270 4.433 -0.163 RESID 8 (R): H 8.450 8.450 7.919 0.531 RESID 9 (R): HA 4.650 4.650 4.708 -0.058 RESID 9 (R): H 8.300 8.300 8.254 0.046 RESID 10 (P): HA 4.410 4.410 4.567 -0.157 RESID 11 (Y): HA 4.620 4.620 4.521 0.099 RESID 11 (Y): H 8.010 8.010 8.550 -0.540 RESID 12 (I): HA 4.170 4.170 3.652 0.518 RESID 12 (I): H 7.900 7.900 7.589 0.311 N HA C CA CB H RESID 3 (Y): ----- 0.129 ----- ----- ----- 0.177 RESID 4 (E): ----- -0.212 ----- ----- ----- -0.038 RESID 5 (N): ----- -0.238 ----- ----- ----- -0.167 RESID 6 (K): ----- 0.030 ----- ----- ----- -0.484 RESID 7 (P): ----- -0.364 ----- ----- ----- ----- RESID 8 (R): ----- -0.163 ----- ----- ----- 0.531 RESID 9 (R): ----- -0.058 ----- ----- ----- 0.046 RESID 10 (P): ----- -0.157 ----- ----- ----- ----- RESID 11 (Y): ----- 0.099 ----- ----- ----- -0.540 RESID 12 (I): ----- 0.518 ----- ----- ----- 0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 11 Average Difference: 0.025 +/- 0.244 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: 0.329 ppm Count: 9 Average Difference: 0.008 +/- 0.349 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.147 0.143 RESID 2 (L): H 8.230 8.230 8.020 0.210 RESID 3 (Y): HA 4.620 4.620 4.485 0.135 RESID 3 (Y): H 8.200 8.200 8.037 0.163 RESID 4 (E): HA 4.250 4.250 4.345 -0.095 RESID 4 (E): H 8.300 8.300 8.580 -0.280 RESID 5 (N): HA 4.670 4.670 4.809 -0.139 RESID 5 (N): H 8.440 8.440 8.458 -0.018 RESID 6 (K): HA 4.650 4.650 4.476 0.174 RESID 6 (K): H 8.100 8.100 8.503 -0.403 RESID 7 (P): HA 4.360 4.360 4.659 -0.299 RESID 8 (R): HA 4.270 4.270 4.350 -0.080 RESID 8 (R): H 8.450 8.450 8.130 0.320 RESID 9 (R): HA 4.650 4.650 4.708 -0.058 RESID 9 (R): H 8.300 8.300 8.143 0.157 RESID 10 (P): HA 4.410 4.410 4.260 0.150 RESID 11 (Y): HA 4.620 4.620 4.472 0.148 RESID 11 (Y): H 8.010 8.010 8.361 -0.351 RESID 12 (I): HA 4.170 4.170 3.933 0.237 RESID 12 (I): H 7.900 7.900 8.012 -0.112 N HA C CA CB H RESID 3 (Y): ----- 0.135 ----- ----- ----- 0.163 RESID 4 (E): ----- -0.095 ----- ----- ----- -0.280 RESID 5 (N): ----- -0.139 ----- ----- ----- -0.018 RESID 6 (K): ----- 0.174 ----- ----- ----- -0.403 RESID 7 (P): ----- -0.299 ----- ----- ----- ----- RESID 8 (R): ----- -0.080 ----- ----- ----- 0.320 RESID 9 (R): ----- -0.058 ----- ----- ----- 0.157 RESID 10 (P): ----- 0.150 ----- ----- ----- ----- RESID 11 (Y): ----- 0.148 ----- ----- ----- -0.351 RESID 12 (I): ----- 0.237 ----- ----- ----- -0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 11 Average Difference: -0.029 +/- 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: 0.253 ppm Count: 9 Average Difference: 0.035 +/- 0.266 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.244 0.046 RESID 2 (L): H 8.230 8.230 8.289 -0.059 RESID 3 (Y): HA 4.620 4.620 4.448 0.172 RESID 3 (Y): H 8.200 8.200 7.823 0.377 RESID 4 (E): HA 4.250 4.250 4.365 -0.115 RESID 4 (E): H 8.300 8.300 8.159 0.141 RESID 5 (N): HA 4.670 4.670 4.882 -0.212 RESID 5 (N): H 8.440 8.440 8.454 -0.014 RESID 6 (K): HA 4.650 4.650 4.475 0.175 RESID 6 (K): H 8.100 8.100 8.591 -0.491 RESID 7 (P): HA 4.360 4.360 4.749 -0.389 RESID 8 (R): HA 4.270 4.270 4.419 -0.149 RESID 8 (R): H 8.450 8.450 7.855 0.595 RESID 9 (R): HA 4.650 4.650 4.627 0.023 RESID 9 (R): H 8.300 8.300 8.329 -0.029 RESID 10 (P): HA 4.410 4.410 4.516 -0.106 RESID 11 (Y): HA 4.620 4.620 4.253 0.367 RESID 11 (Y): H 8.010 8.010 8.572 -0.562 RESID 12 (I): HA 4.170 4.170 3.987 0.183 RESID 12 (I): H 7.900 7.900 7.992 -0.092 N HA C CA CB H RESID 3 (Y): ----- 0.172 ----- ----- ----- 0.377 RESID 4 (E): ----- -0.115 ----- ----- ----- 0.141 RESID 5 (N): ----- -0.212 ----- ----- ----- -0.014 RESID 6 (K): ----- 0.175 ----- ----- ----- -0.491 RESID 7 (P): ----- -0.389 ----- ----- ----- ----- RESID 8 (R): ----- -0.149 ----- ----- ----- 0.595 RESID 9 (R): ----- 0.023 ----- ----- ----- -0.029 RESID 10 (P): ----- -0.106 ----- ----- ----- ----- RESID 11 (Y): ----- 0.367 ----- ----- ----- -0.562 RESID 12 (I): ----- 0.183 ----- ----- ----- -0.092 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: 0.001 +/- 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: 0.347 ppm Count: 9 Average Difference: 0.015 +/- 0.368 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.101 0.189 RESID 2 (L): H 8.230 8.230 7.692 0.538 RESID 3 (Y): HA 4.620 4.620 4.557 0.063 RESID 3 (Y): H 8.200 8.200 6.701 1.499 RESID 4 (E): HA 4.250 4.250 4.539 -0.289 RESID 4 (E): H 8.300 8.300 8.267 0.033 RESID 5 (N): HA 4.670 4.670 4.840 -0.170 RESID 5 (N): H 8.440 8.440 8.664 -0.224 RESID 6 (K): HA 4.650 4.650 4.599 0.051 RESID 6 (K): H 8.100 8.100 8.586 -0.486 RESID 7 (P): HA 4.360 4.360 4.703 -0.343 RESID 8 (R): HA 4.270 4.270 4.424 -0.154 RESID 8 (R): H 8.450 8.450 7.886 0.564 RESID 9 (R): HA 4.650 4.650 4.700 -0.050 RESID 9 (R): H 8.300 8.300 8.310 -0.010 RESID 10 (P): HA 4.410 4.410 4.631 -0.221 RESID 11 (Y): HA 4.620 4.620 4.352 0.268 RESID 11 (Y): H 8.010 8.010 8.687 -0.677 RESID 12 (I): HA 4.170 4.170 3.663 0.507 RESID 12 (I): H 7.900 7.900 7.350 0.550 N HA C CA CB H RESID 3 (Y): ----- 0.063 ----- ----- ----- 1.499 RESID 4 (E): ----- -0.289 ----- ----- ----- 0.033 RESID 5 (N): ----- -0.170 ----- ----- ----- -0.224 RESID 6 (K): ----- 0.051 ----- ----- ----- -0.486 RESID 7 (P): ----- -0.343 ----- ----- ----- ----- RESID 8 (R): ----- -0.154 ----- ----- ----- 0.564 RESID 9 (R): ----- -0.050 ----- ----- ----- -0.010 RESID 10 (P): ----- -0.221 ----- ----- ----- ----- RESID 11 (Y): ----- 0.268 ----- ----- ----- -0.677 RESID 12 (I): ----- 0.507 ----- ----- ----- 0.550 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 11 Average Difference: 0.014 +/- 0.260 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: 0.659 ppm Count: 9 Average Difference: -0.199 +/- 0.666 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.307 -0.017 RESID 2 (L): H 8.230 8.230 8.347 -0.117 RESID 3 (Y): HA 4.620 4.620 4.479 0.141 RESID 3 (Y): H 8.200 8.200 7.825 0.375 RESID 4 (E): HA 4.250 4.250 4.289 -0.039 RESID 4 (E): H 8.300 8.300 7.959 0.341 RESID 5 (N): HA 4.670 4.670 4.667 0.003 RESID 5 (N): H 8.440 8.440 8.497 -0.057 RESID 6 (K): HA 4.650 4.650 4.494 0.156 RESID 6 (K): H 8.100 8.100 8.482 -0.382 RESID 7 (P): HA 4.360 4.360 4.633 -0.273 RESID 8 (R): HA 4.270 4.270 4.415 -0.145 RESID 8 (R): H 8.450 8.450 7.855 0.595 RESID 9 (R): HA 4.650 4.650 4.622 0.028 RESID 9 (R): H 8.300 8.300 8.308 -0.008 RESID 10 (P): HA 4.410 4.410 4.253 0.157 RESID 11 (Y): HA 4.620 4.620 4.505 0.115 RESID 11 (Y): H 8.010 8.010 8.343 -0.333 RESID 12 (I): HA 4.170 4.170 3.933 0.237 RESID 12 (I): H 7.900 7.900 7.820 0.080 N HA C CA CB H RESID 3 (Y): ----- 0.141 ----- ----- ----- 0.375 RESID 4 (E): ----- -0.039 ----- ----- ----- 0.341 RESID 5 (N): ----- 0.003 ----- ----- ----- -0.057 RESID 6 (K): ----- 0.156 ----- ----- ----- -0.382 RESID 7 (P): ----- -0.273 ----- ----- ----- ----- RESID 8 (R): ----- -0.145 ----- ----- ----- 0.595 RESID 9 (R): ----- 0.028 ----- ----- ----- -0.008 RESID 10 (P): ----- 0.157 ----- ----- ----- ----- RESID 11 (Y): ----- 0.115 ----- ----- ----- -0.333 RESID 12 (I): ----- 0.237 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 11 Average Difference: -0.033 +/- 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: 0.315 ppm Count: 9 Average Difference: -0.055 +/- 0.329 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.244 0.046 RESID 2 (L): H 8.230 8.230 8.289 -0.059 RESID 3 (Y): HA 4.620 4.620 4.448 0.172 RESID 3 (Y): H 8.200 8.200 7.823 0.377 RESID 4 (E): HA 4.250 4.250 4.365 -0.115 RESID 4 (E): H 8.300 8.300 8.159 0.141 RESID 5 (N): HA 4.670 4.670 4.882 -0.212 RESID 5 (N): H 8.440 8.440 8.454 -0.014 RESID 6 (K): HA 4.650 4.650 4.475 0.175 RESID 6 (K): H 8.100 8.100 8.591 -0.491 RESID 7 (P): HA 4.360 4.360 4.749 -0.389 RESID 8 (R): HA 4.270 4.270 4.419 -0.149 RESID 8 (R): H 8.450 8.450 7.855 0.595 RESID 9 (R): HA 4.650 4.650 4.627 0.023 RESID 9 (R): H 8.300 8.300 8.329 -0.029 RESID 10 (P): HA 4.410 4.410 4.516 -0.106 RESID 11 (Y): HA 4.620 4.620 4.253 0.367 RESID 11 (Y): H 8.010 8.010 8.572 -0.562 RESID 12 (I): HA 4.170 4.170 3.987 0.183 RESID 12 (I): H 7.900 7.900 7.992 -0.092 N HA C CA CB H RESID 3 (Y): ----- 0.172 ----- ----- ----- 0.377 RESID 4 (E): ----- -0.115 ----- ----- ----- 0.141 RESID 5 (N): ----- -0.212 ----- ----- ----- -0.014 RESID 6 (K): ----- 0.175 ----- ----- ----- -0.491 RESID 7 (P): ----- -0.389 ----- ----- ----- ----- RESID 8 (R): ----- -0.149 ----- ----- ----- 0.595 RESID 9 (R): ----- 0.023 ----- ----- ----- -0.029 RESID 10 (P): ----- -0.106 ----- ----- ----- ----- RESID 11 (Y): ----- 0.367 ----- ----- ----- -0.562 RESID 12 (I): ----- 0.183 ----- ----- ----- -0.092 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: 0.001 +/- 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: 0.347 ppm Count: 9 Average Difference: 0.015 +/- 0.368 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.101 0.189 RESID 2 (L): H 8.230 8.230 7.692 0.538 RESID 3 (Y): HA 4.620 4.620 4.557 0.063 RESID 3 (Y): H 8.200 8.200 6.701 1.499 RESID 4 (E): HA 4.250 4.250 4.539 -0.289 RESID 4 (E): H 8.300 8.300 8.267 0.033 RESID 5 (N): HA 4.670 4.670 4.840 -0.170 RESID 5 (N): H 8.440 8.440 8.664 -0.224 RESID 6 (K): HA 4.650 4.650 4.599 0.051 RESID 6 (K): H 8.100 8.100 8.586 -0.486 RESID 7 (P): HA 4.360 4.360 4.703 -0.343 RESID 8 (R): HA 4.270 4.270 4.424 -0.154 RESID 8 (R): H 8.450 8.450 7.886 0.564 RESID 9 (R): HA 4.650 4.650 4.700 -0.050 RESID 9 (R): H 8.300 8.300 8.310 -0.010 RESID 10 (P): HA 4.410 4.410 4.631 -0.221 RESID 11 (Y): HA 4.620 4.620 4.352 0.268 RESID 11 (Y): H 8.010 8.010 8.687 -0.677 RESID 12 (I): HA 4.170 4.170 3.663 0.507 RESID 12 (I): H 7.900 7.900 7.350 0.550 N HA C CA CB H RESID 3 (Y): ----- 0.063 ----- ----- ----- 1.499 RESID 4 (E): ----- -0.289 ----- ----- ----- 0.033 RESID 5 (N): ----- -0.170 ----- ----- ----- -0.224 RESID 6 (K): ----- 0.051 ----- ----- ----- -0.486 RESID 7 (P): ----- -0.343 ----- ----- ----- ----- RESID 8 (R): ----- -0.154 ----- ----- ----- 0.564 RESID 9 (R): ----- -0.050 ----- ----- ----- -0.010 RESID 10 (P): ----- -0.221 ----- ----- ----- ----- RESID 11 (Y): ----- 0.268 ----- ----- ----- -0.677 RESID 12 (I): ----- 0.507 ----- ----- ----- 0.550 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 11 Average Difference: 0.014 +/- 0.260 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: 0.659 ppm Count: 9 Average Difference: -0.199 +/- 0.666 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.307 -0.017 RESID 2 (L): H 8.230 8.230 8.347 -0.117 RESID 3 (Y): HA 4.620 4.620 4.479 0.141 RESID 3 (Y): H 8.200 8.200 7.825 0.375 RESID 4 (E): HA 4.250 4.250 4.289 -0.039 RESID 4 (E): H 8.300 8.300 7.959 0.341 RESID 5 (N): HA 4.670 4.670 4.667 0.003 RESID 5 (N): H 8.440 8.440 8.497 -0.057 RESID 6 (K): HA 4.650 4.650 4.494 0.156 RESID 6 (K): H 8.100 8.100 8.482 -0.382 RESID 7 (P): HA 4.360 4.360 4.633 -0.273 RESID 8 (R): HA 4.270 4.270 4.415 -0.145 RESID 8 (R): H 8.450 8.450 7.855 0.595 RESID 9 (R): HA 4.650 4.650 4.622 0.028 RESID 9 (R): H 8.300 8.300 8.308 -0.008 RESID 10 (P): HA 4.410 4.410 4.253 0.157 RESID 11 (Y): HA 4.620 4.620 4.505 0.115 RESID 11 (Y): H 8.010 8.010 8.343 -0.333 RESID 12 (I): HA 4.170 4.170 3.933 0.237 RESID 12 (I): H 7.900 7.900 7.820 0.080 N HA C CA CB H RESID 3 (Y): ----- 0.141 ----- ----- ----- 0.375 RESID 4 (E): ----- -0.039 ----- ----- ----- 0.341 RESID 5 (N): ----- 0.003 ----- ----- ----- -0.057 RESID 6 (K): ----- 0.156 ----- ----- ----- -0.382 RESID 7 (P): ----- -0.273 ----- ----- ----- ----- RESID 8 (R): ----- -0.145 ----- ----- ----- 0.595 RESID 9 (R): ----- 0.028 ----- ----- ----- -0.008 RESID 10 (P): ----- 0.157 ----- ----- ----- ----- RESID 11 (Y): ----- 0.115 ----- ----- ----- -0.333 RESID 12 (I): ----- 0.237 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 11 Average Difference: -0.033 +/- 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: 0.315 ppm Count: 9 Average Difference: -0.055 +/- 0.329 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.171 0.119 RESID 2 (L): H 8.230 8.230 8.479 -0.249 RESID 3 (Y): HA 4.620 4.620 4.515 0.105 RESID 3 (Y): H 8.200 8.200 8.033 0.167 RESID 4 (E): HA 4.250 4.250 4.462 -0.212 RESID 4 (E): H 8.300 8.300 8.078 0.222 RESID 5 (N): HA 4.670 4.670 4.947 -0.277 RESID 5 (N): H 8.440 8.440 7.903 0.537 RESID 6 (K): HA 4.650 4.650 4.467 0.183 RESID 6 (K): H 8.100 8.100 8.558 -0.458 RESID 7 (P): HA 4.360 4.360 4.659 -0.299 RESID 8 (R): HA 4.270 4.270 4.368 -0.098 RESID 8 (R): H 8.450 8.450 8.065 0.385 RESID 9 (R): HA 4.650 4.650 4.746 -0.096 RESID 9 (R): H 8.300 8.300 8.081 0.219 RESID 10 (P): HA 4.410 4.410 4.551 -0.141 RESID 11 (Y): HA 4.620 4.620 4.318 0.302 RESID 11 (Y): H 8.010 8.010 8.747 -0.737 RESID 12 (I): HA 4.170 4.170 3.977 0.193 RESID 12 (I): H 7.900 7.900 7.974 -0.074 N HA C CA CB H RESID 3 (Y): ----- 0.105 ----- ----- ----- 0.167 RESID 4 (E): ----- -0.212 ----- ----- ----- 0.222 RESID 5 (N): ----- -0.277 ----- ----- ----- 0.537 RESID 6 (K): ----- 0.183 ----- ----- ----- -0.458 RESID 7 (P): ----- -0.299 ----- ----- ----- ----- RESID 8 (R): ----- -0.098 ----- ----- ----- 0.385 RESID 9 (R): ----- -0.096 ----- ----- ----- 0.219 RESID 10 (P): ----- -0.141 ----- ----- ----- ----- RESID 11 (Y): ----- 0.302 ----- ----- ----- -0.737 RESID 12 (I): ----- 0.193 ----- ----- ----- -0.074 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 11 Average Difference: 0.020 +/- 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: 0.392 ppm Count: 9 Average Difference: -0.001 +/- 0.416 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.188 0.102 RESID 2 (L): H 8.230 8.230 8.567 -0.337 RESID 3 (Y): HA 4.620 4.620 4.509 0.111 RESID 3 (Y): H 8.200 8.200 7.962 0.238 RESID 4 (E): HA 4.250 4.250 4.481 -0.231 RESID 4 (E): H 8.300 8.300 8.891 -0.591 RESID 5 (N): HA 4.670 4.670 4.895 -0.225 RESID 5 (N): H 8.440 8.440 8.267 0.173 RESID 6 (K): HA 4.650 4.650 4.633 0.017 RESID 6 (K): H 8.100 8.100 8.576 -0.476 RESID 7 (P): HA 4.360 4.360 4.711 -0.351 RESID 8 (R): HA 4.270 4.270 4.434 -0.164 RESID 8 (R): H 8.450 8.450 7.832 0.618 RESID 9 (R): HA 4.650 4.650 4.706 -0.056 RESID 9 (R): H 8.300 8.300 8.322 -0.022 RESID 10 (P): HA 4.410 4.410 4.648 -0.238 RESID 11 (Y): HA 4.620 4.620 4.284 0.336 RESID 11 (Y): H 8.010 8.010 8.764 -0.754 RESID 12 (I): HA 4.170 4.170 3.872 0.298 RESID 12 (I): H 7.900 7.900 8.027 -0.127 N HA C CA CB H RESID 3 (Y): ----- 0.111 ----- ----- ----- 0.238 RESID 4 (E): ----- -0.231 ----- ----- ----- -0.591 RESID 5 (N): ----- -0.225 ----- ----- ----- 0.173 RESID 6 (K): ----- 0.017 ----- ----- ----- -0.476 RESID 7 (P): ----- -0.351 ----- ----- ----- ----- RESID 8 (R): ----- -0.164 ----- ----- ----- 0.618 RESID 9 (R): ----- -0.056 ----- ----- ----- -0.022 RESID 10 (P): ----- -0.238 ----- ----- ----- ----- RESID 11 (Y): ----- 0.336 ----- ----- ----- -0.754 RESID 12 (I): ----- 0.298 ----- ----- ----- -0.127 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: 0.037 +/- 0.229 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: 0.440 ppm Count: 9 Average Difference: 0.142 +/- 0.442 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.142 0.148 RESID 2 (L): H 8.230 8.230 8.578 -0.348 RESID 3 (Y): HA 4.620 4.620 4.515 0.105 RESID 3 (Y): H 8.200 8.200 8.296 -0.096 RESID 4 (E): HA 4.250 4.250 4.285 -0.035 RESID 4 (E): H 8.300 8.300 7.805 0.495 RESID 5 (N): HA 4.670 4.670 4.815 -0.145 RESID 5 (N): H 8.440 8.440 8.025 0.415 RESID 6 (K): HA 4.650 4.650 4.625 0.025 RESID 6 (K): H 8.100 8.100 8.625 -0.525 RESID 7 (P): HA 4.360 4.360 4.718 -0.358 RESID 8 (R): HA 4.270 4.270 4.449 -0.179 RESID 8 (R): H 8.450 8.450 7.971 0.479 RESID 9 (R): HA 4.650 4.650 4.717 -0.067 RESID 9 (R): H 8.300 8.300 8.320 -0.020 RESID 10 (P): HA 4.410 4.410 4.589 -0.179 RESID 11 (Y): HA 4.620 4.620 4.294 0.326 RESID 11 (Y): H 8.010 8.010 8.775 -0.765 RESID 12 (I): HA 4.170 4.170 3.798 0.372 RESID 12 (I): H 7.900 7.900 8.093 -0.193 N HA C CA CB H RESID 3 (Y): ----- 0.105 ----- ----- ----- -0.096 RESID 4 (E): ----- -0.035 ----- ----- ----- 0.495 RESID 5 (N): ----- -0.145 ----- ----- ----- 0.415 RESID 6 (K): ----- 0.025 ----- ----- ----- -0.525 RESID 7 (P): ----- -0.358 ----- ----- ----- ----- RESID 8 (R): ----- -0.179 ----- ----- ----- 0.479 RESID 9 (R): ----- -0.067 ----- ----- ----- -0.020 RESID 10 (P): ----- -0.179 ----- ----- ----- ----- RESID 11 (Y): ----- 0.326 ----- ----- ----- -0.765 RESID 12 (I): ----- 0.372 ----- ----- ----- -0.193 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: -0.001 +/- 0.223 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: 9 Average Difference: 0.062 +/- 0.453 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.207 0.083 RESID 2 (L): H 8.230 8.230 8.465 -0.235 RESID 3 (Y): HA 4.620 4.620 4.535 0.085 RESID 3 (Y): H 8.200 8.200 7.804 0.396 RESID 4 (E): HA 4.250 4.250 4.416 -0.166 RESID 4 (E): H 8.300 8.300 8.716 -0.416 RESID 5 (N): HA 4.670 4.670 4.933 -0.263 RESID 5 (N): H 8.440 8.440 8.441 -0.001 RESID 6 (K): HA 4.650 4.650 4.479 0.171 RESID 6 (K): H 8.100 8.100 8.776 -0.676 RESID 7 (P): HA 4.360 4.360 4.601 -0.241 RESID 8 (R): HA 4.270 4.270 4.423 -0.153 RESID 8 (R): H 8.450 8.450 7.489 0.962 RESID 9 (R): HA 4.650 4.650 4.883 -0.233 RESID 9 (R): H 8.300 8.300 7.560 0.740 RESID 10 (P): HA 4.410 4.410 4.308 0.102 RESID 11 (Y): HA 4.620 4.620 4.323 0.297 RESID 11 (Y): H 8.010 8.010 8.083 -0.073 RESID 12 (I): HA 4.170 4.170 3.971 0.199 RESID 12 (I): H 7.900 7.900 8.217 -0.317 N HA C CA CB H RESID 3 (Y): ----- 0.085 ----- ----- ----- 0.396 RESID 4 (E): ----- -0.166 ----- ----- ----- -0.416 RESID 5 (N): ----- -0.263 ----- ----- ----- -0.001 RESID 6 (K): ----- 0.171 ----- ----- ----- -0.676 RESID 7 (P): ----- -0.241 ----- ----- ----- ----- RESID 8 (R): ----- -0.153 ----- ----- ----- 0.962 RESID 9 (R): ----- -0.233 ----- ----- ----- 0.740 RESID 10 (P): ----- 0.102 ----- ----- ----- ----- RESID 11 (Y): ----- 0.297 ----- ----- ----- -0.073 RESID 12 (I): ----- 0.199 ----- ----- ----- -0.317 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: 11 Average Difference: 0.011 +/- 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: 0.519 ppm Count: 9 Average Difference: -0.042 +/- 0.548 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.136 0.154 RESID 2 (L): H 8.230 8.230 8.283 -0.053 RESID 3 (Y): HA 4.620 4.620 4.475 0.145 RESID 3 (Y): H 8.200 8.200 8.020 0.180 RESID 4 (E): HA 4.250 4.250 4.351 -0.101 RESID 4 (E): H 8.300 8.300 7.981 0.319 RESID 5 (N): HA 4.670 4.670 4.801 -0.131 RESID 5 (N): H 8.440 8.440 8.602 -0.162 RESID 6 (K): HA 4.650 4.650 4.469 0.181 RESID 6 (K): H 8.100 8.100 8.511 -0.411 RESID 7 (P): HA 4.360 4.360 4.652 -0.292 RESID 8 (R): HA 4.270 4.270 4.413 -0.143 RESID 8 (R): H 8.450 8.450 7.903 0.547 RESID 9 (R): HA 4.650 4.650 4.481 0.169 RESID 9 (R): H 8.300 8.300 8.342 -0.042 RESID 10 (P): HA 4.410 4.410 4.369 0.041 RESID 11 (Y): HA 4.620 4.620 4.462 0.158 RESID 11 (Y): H 8.010 8.010 7.916 0.094 RESID 12 (I): HA 4.170 4.170 3.734 0.436 RESID 12 (I): H 7.900 7.900 7.210 0.690 N HA C CA CB H RESID 3 (Y): ----- 0.145 ----- ----- ----- 0.180 RESID 4 (E): ----- -0.101 ----- ----- ----- 0.319 RESID 5 (N): ----- -0.131 ----- ----- ----- -0.162 RESID 6 (K): ----- 0.181 ----- ----- ----- -0.411 RESID 7 (P): ----- -0.292 ----- ----- ----- ----- RESID 8 (R): ----- -0.143 ----- ----- ----- 0.547 RESID 9 (R): ----- 0.169 ----- ----- ----- -0.042 RESID 10 (P): ----- 0.041 ----- ----- ----- ----- RESID 11 (Y): ----- 0.158 ----- ----- ----- 0.094 RESID 12 (I): ----- 0.436 ----- ----- ----- 0.690 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 11 Average Difference: -0.056 +/- 0.205 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: 0.352 ppm Count: 9 Average Difference: -0.129 +/- 0.348 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.144 0.146 RESID 2 (L): H 8.230 8.230 8.004 0.226 RESID 3 (Y): HA 4.620 4.620 4.549 0.071 RESID 3 (Y): H 8.200 8.200 8.100 0.100 RESID 4 (E): HA 4.250 4.250 4.315 -0.065 RESID 4 (E): H 8.300 8.300 8.623 -0.323 RESID 5 (N): HA 4.670 4.670 4.864 -0.194 RESID 5 (N): H 8.440 8.440 8.223 0.217 RESID 6 (K): HA 4.650 4.650 4.559 0.091 RESID 6 (K): H 8.100 8.100 8.574 -0.474 RESID 7 (P): HA 4.360 4.360 4.682 -0.322 RESID 8 (R): HA 4.270 4.270 4.314 -0.044 RESID 8 (R): H 8.450 8.450 8.169 0.281 RESID 9 (R): HA 4.650 4.650 4.892 -0.242 RESID 9 (R): H 8.300 8.300 7.679 0.621 RESID 10 (P): HA 4.410 4.410 4.258 0.152 RESID 11 (Y): HA 4.620 4.620 4.313 0.307 RESID 11 (Y): H 8.010 8.010 8.162 -0.152 RESID 12 (I): HA 4.170 4.170 3.914 0.256 RESID 12 (I): H 7.900 7.900 8.199 -0.299 N HA C CA CB H RESID 3 (Y): ----- 0.071 ----- ----- ----- 0.100 RESID 4 (E): ----- -0.065 ----- ----- ----- -0.323 RESID 5 (N): ----- -0.194 ----- ----- ----- 0.217 RESID 6 (K): ----- 0.091 ----- ----- ----- -0.474 RESID 7 (P): ----- -0.322 ----- ----- ----- ----- RESID 8 (R): ----- -0.044 ----- ----- ----- 0.281 RESID 9 (R): ----- -0.242 ----- ----- ----- 0.621 RESID 10 (P): ----- 0.152 ----- ----- ----- ----- RESID 11 (Y): ----- 0.307 ----- ----- ----- -0.152 RESID 12 (I): ----- 0.256 ----- ----- ----- -0.299 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: 11 Average Difference: -0.014 +/- 0.205 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: 0.336 ppm Count: 9 Average Difference: -0.022 +/- 0.355 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.074 0.216 RESID 2 (L): H 8.230 8.230 8.460 -0.230 RESID 3 (Y): HA 4.620 4.620 4.509 0.111 RESID 3 (Y): H 8.200 8.200 7.593 0.607 RESID 4 (E): HA 4.250 4.250 4.530 -0.280 RESID 4 (E): H 8.300 8.300 8.738 -0.438 RESID 5 (N): HA 4.670 4.670 4.908 -0.238 RESID 5 (N): H 8.440 8.440 8.559 -0.119 RESID 6 (K): HA 4.650 4.650 4.545 0.105 RESID 6 (K): H 8.100 8.100 8.568 -0.468 RESID 7 (P): HA 4.360 4.360 4.751 -0.391 RESID 8 (R): HA 4.270 4.270 4.377 -0.107 RESID 8 (R): H 8.450 8.450 7.909 0.541 RESID 9 (R): HA 4.650 4.650 4.718 -0.068 RESID 9 (R): H 8.300 8.300 8.267 0.033 RESID 10 (P): HA 4.410 4.410 4.403 0.007 RESID 11 (Y): HA 4.620 4.620 4.644 -0.024 RESID 11 (Y): H 8.010 8.010 8.214 -0.204 RESID 12 (I): HA 4.170 4.170 4.089 0.081 RESID 12 (I): H 7.900 7.900 8.014 -0.114 N HA C CA CB H RESID 3 (Y): ----- 0.111 ----- ----- ----- 0.607 RESID 4 (E): ----- -0.280 ----- ----- ----- -0.438 RESID 5 (N): ----- -0.238 ----- ----- ----- -0.119 RESID 6 (K): ----- 0.105 ----- ----- ----- -0.468 RESID 7 (P): ----- -0.391 ----- ----- ----- ----- RESID 8 (R): ----- -0.107 ----- ----- ----- 0.541 RESID 9 (R): ----- -0.068 ----- ----- ----- 0.033 RESID 10 (P): ----- 0.007 ----- ----- ----- ----- RESID 11 (Y): ----- -0.024 ----- ----- ----- -0.204 RESID 12 (I): ----- 0.081 ----- ----- ----- -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 11 Average Difference: 0.054 +/- 0.187 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: 0.364 ppm Count: 9 Average Difference: 0.043 +/- 0.384 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.141 0.149 RESID 2 (L): H 8.230 8.230 8.311 -0.081 RESID 3 (Y): HA 4.620 4.620 4.505 0.115 RESID 3 (Y): H 8.200 8.200 8.006 0.194 RESID 4 (E): HA 4.250 4.250 4.394 -0.144 RESID 4 (E): H 8.300 8.300 8.447 -0.147 RESID 5 (N): HA 4.670 4.670 4.918 -0.248 RESID 5 (N): H 8.440 8.440 8.065 0.375 RESID 6 (K): HA 4.650 4.650 4.457 0.193 RESID 6 (K): H 8.100 8.100 8.565 -0.465 RESID 7 (P): HA 4.360 4.360 4.658 -0.298 RESID 8 (R): HA 4.270 4.270 4.373 -0.103 RESID 8 (R): H 8.450 8.450 7.919 0.531 RESID 9 (R): HA 4.650 4.650 4.776 -0.126 RESID 9 (R): H 8.300 8.300 8.230 0.070 RESID 10 (P): HA 4.410 4.410 4.455 -0.045 RESID 11 (Y): HA 4.620 4.620 4.276 0.344 RESID 11 (Y): H 8.010 8.010 8.220 -0.210 RESID 12 (I): HA 4.170 4.170 3.915 0.255 RESID 12 (I): H 7.900 7.900 8.058 -0.158 N HA C CA CB H RESID 3 (Y): ----- 0.115 ----- ----- ----- 0.194 RESID 4 (E): ----- -0.144 ----- ----- ----- -0.147 RESID 5 (N): ----- -0.248 ----- ----- ----- 0.375 RESID 6 (K): ----- 0.193 ----- ----- ----- -0.465 RESID 7 (P): ----- -0.298 ----- ----- ----- ----- RESID 8 (R): ----- -0.103 ----- ----- ----- 0.531 RESID 9 (R): ----- -0.126 ----- ----- ----- 0.070 RESID 10 (P): ----- -0.045 ----- ----- ----- ----- RESID 11 (Y): ----- 0.344 ----- ----- ----- -0.210 RESID 12 (I): ----- 0.255 ----- ----- ----- -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 11 Average Difference: -0.008 +/- 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: 0.294 ppm Count: 9 Average Difference: -0.012 +/- 0.312 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.290 4.290 4.157 0.133 RESID 2 (L): H 8.230 8.230 8.018 0.212 RESID 3 (Y): HA 4.620 4.620 4.489 0.131 RESID 3 (Y): H 8.200 8.200 8.089 0.111 RESID 4 (E): HA 4.250 4.250 4.333 -0.083 RESID 4 (E): H 8.300 8.300 8.126 0.174 RESID 5 (N): HA 4.670 4.670 4.843 -0.173 RESID 5 (N): H 8.440 8.440 8.071 0.369 RESID 6 (K): HA 4.650 4.650 4.562 0.088 RESID 6 (K): H 8.100 8.100 8.763 -0.663 RESID 7 (P): HA 4.360 4.360 4.684 -0.324 RESID 8 (R): HA 4.270 4.270 4.407 -0.137 RESID 8 (R): H 8.450 8.450 8.048 0.402 RESID 9 (R): HA 4.650 4.650 4.921 -0.271 RESID 9 (R): H 8.300 8.300 7.576 0.724 RESID 10 (P): HA 4.410 4.410 4.397 0.013 RESID 11 (Y): HA 4.620 4.620 4.320 0.300 RESID 11 (Y): H 8.010 8.010 8.154 -0.144 RESID 12 (I): HA 4.170 4.170 3.830 0.340 RESID 12 (I): H 7.900 7.900 7.429 0.471 N HA C CA CB H RESID 3 (Y): ----- 0.131 ----- ----- ----- 0.111 RESID 4 (E): ----- -0.083 ----- ----- ----- 0.174 RESID 5 (N): ----- -0.173 ----- ----- ----- 0.369 RESID 6 (K): ----- 0.088 ----- ----- ----- -0.663 RESID 7 (P): ----- -0.324 ----- ----- ----- ----- RESID 8 (R): ----- -0.137 ----- ----- ----- 0.402 RESID 9 (R): ----- -0.271 ----- ----- ----- 0.724 RESID 10 (P): ----- 0.013 ----- ----- ----- ----- RESID 11 (Y): ----- 0.300 ----- ----- ----- -0.144 RESID 12 (I): ----- 0.340 ----- ----- ----- 0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 11 Average Difference: -0.002 +/- 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: 0.421 ppm Count: 9 Average Difference: -0.184 +/- 0.401 ppm