For BMRB entry 25470:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.298 0.632
RESID 4 (D): H 8.290 8.290 7.984 0.306
RESID 5 (L): HA 4.310 4.310 4.158 0.152
RESID 5 (L): H 8.480 8.480 7.984 0.496
RESID 6 (R): HA 4.160 4.160 4.023 0.137
RESID 6 (R): H 8.220 8.220 7.409 0.811
RESID 7 (H): HA 4.670 4.670 4.469 0.201
RESID 7 (H): H 8.010 8.010 7.892 0.118
RESID 8 (A): HA 4.350 4.350 4.201 0.149
RESID 8 (A): H 8.200 8.200 7.646 0.554
RESID 9 (F): HA 4.510 4.510 4.321 0.189
RESID 9 (F): H 8.360 8.360 7.698 0.662
RESID 10 (R): HA 4.100 4.100 4.220 -0.120
RESID 10 (R): H 8.070 8.070 7.570 0.500
RESID 11 (S): HA 4.470 4.470 4.368 0.102
RESID 11 (S): H 7.940 7.940 7.719 0.221
RESID 12 (M): HA 4.410 4.410 4.312 0.098
RESID 12 (M): H 7.690 7.690 7.440 0.250
RESID 13 (F): HA 4.910 4.910 4.797 0.113
RESID 13 (F): H 7.680 7.680 7.706 -0.026
RESID 14 (P): HA 4.660 4.660 4.364 0.296
RESID 15 (S): HA 4.690 4.690 4.409 0.281
RESID 15 (S): H 8.340 8.340 8.343 -0.003
RESID 16 (S): HA 4.670 4.670 4.449 0.221
RESID 16 (S): H 8.380 8.380 7.908 0.472
N HA C CA CB H
RESID 5 (L): ----- 0.152 ----- ----- ----- 0.496
RESID 6 (R): ----- 0.137 ----- ----- ----- 0.811
RESID 7 (H): ----- 0.201 ----- ----- ----- 0.118
RESID 8 (A): ----- 0.149 ----- ----- ----- 0.554
RESID 9 (F): ----- 0.189 ----- ----- ----- 0.662
RESID 10 (R): ----- -0.120 ----- ----- ----- 0.500
RESID 11 (S): ----- 0.102 ----- ----- ----- 0.221
RESID 12 (M): ----- 0.098 ----- ----- ----- 0.250
RESID 13 (F): ----- 0.113 ----- ----- ----- -0.026
RESID 14 (P): ----- 0.296 ----- ----- ----- -----
RESID 15 (S): ----- 0.281 ----- ----- ----- -0.003
RESID 16 (S): ----- 0.221 ----- ----- ----- 0.472
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: 13 Average Difference: -0.189 +/- 0.168 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: 0.442 ppm Count: 12 Average Difference: -0.363 +/- 0.262 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.567 0.363
RESID 4 (D): H 8.290 8.290 8.418 -0.128
RESID 5 (L): HA 4.310 4.310 4.164 0.146
RESID 5 (L): H 8.480 8.480 8.214 0.266
RESID 6 (R): HA 4.160 4.160 4.337 -0.177
RESID 6 (R): H 8.220 8.220 7.707 0.513
RESID 7 (H): HA 4.670 4.670 4.528 0.142
RESID 7 (H): H 8.010 8.010 8.213 -0.203
RESID 8 (A): HA 4.350 4.350 4.195 0.155
RESID 8 (A): H 8.200 8.200 7.507 0.693
RESID 9 (F): HA 4.510 4.510 4.384 0.126
RESID 9 (F): H 8.360 8.360 7.505 0.855
RESID 10 (R): HA 4.100 4.100 4.268 -0.168
RESID 10 (R): H 8.070 8.070 7.567 0.503
RESID 11 (S): HA 4.470 4.470 4.336 0.134
RESID 11 (S): H 7.940 7.940 7.508 0.432
RESID 12 (M): HA 4.410 4.410 4.305 0.105
RESID 12 (M): H 7.690 7.690 7.545 0.145
RESID 13 (F): HA 4.910 4.910 4.770 0.140
RESID 13 (F): H 7.680 7.680 7.686 -0.006
RESID 14 (P): HA 4.660 4.660 4.398 0.262
RESID 15 (S): HA 4.690 4.690 4.347 0.343
RESID 15 (S): H 8.340 8.340 8.695 -0.355
RESID 16 (S): HA 4.670 4.670 4.450 0.220
RESID 16 (S): H 8.380 8.380 7.646 0.734
N HA C CA CB H
RESID 5 (L): ----- 0.146 ----- ----- ----- 0.266
RESID 6 (R): ----- -0.177 ----- ----- ----- 0.513
RESID 7 (H): ----- 0.142 ----- ----- ----- -0.203
RESID 8 (A): ----- 0.155 ----- ----- ----- 0.693
RESID 9 (F): ----- 0.126 ----- ----- ----- 0.855
RESID 10 (R): ----- -0.168 ----- ----- ----- 0.503
RESID 11 (S): ----- 0.134 ----- ----- ----- 0.432
RESID 12 (M): ----- 0.105 ----- ----- ----- 0.145
RESID 13 (F): ----- 0.140 ----- ----- ----- -0.006
RESID 14 (P): ----- 0.262 ----- ----- ----- -----
RESID 15 (S): ----- 0.343 ----- ----- ----- -0.355
RESID 16 (S): ----- 0.220 ----- ----- ----- 0.734
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: 13 Average Difference: -0.138 +/- 0.161 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: 0.477 ppm Count: 12 Average Difference: -0.287 +/- 0.397 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.585 0.345
RESID 4 (D): H 8.290 8.290 8.151 0.139
RESID 5 (L): HA 4.310 4.310 4.174 0.136
RESID 5 (L): H 8.480 8.480 8.064 0.416
RESID 6 (R): HA 4.160 4.160 4.166 -0.006
RESID 6 (R): H 8.220 8.220 7.535 0.685
RESID 7 (H): HA 4.670 4.670 4.462 0.208
RESID 7 (H): H 8.010 8.010 8.091 -0.081
RESID 8 (A): HA 4.350 4.350 4.255 0.095
RESID 8 (A): H 8.200 8.200 7.623 0.577
RESID 9 (F): HA 4.510 4.510 4.240 0.270
RESID 9 (F): H 8.360 8.360 7.742 0.618
RESID 10 (R): HA 4.100 4.100 4.109 -0.009
RESID 10 (R): H 8.070 8.070 7.577 0.493
RESID 11 (S): HA 4.470 4.470 4.375 0.095
RESID 11 (S): H 7.940 7.940 7.782 0.158
RESID 12 (M): HA 4.410 4.410 4.267 0.143
RESID 12 (M): H 7.690 7.690 7.475 0.215
RESID 13 (F): HA 4.910 4.910 4.798 0.112
RESID 13 (F): H 7.680 7.680 7.539 0.141
RESID 14 (P): HA 4.660 4.660 4.381 0.279
RESID 15 (S): HA 4.690 4.690 4.401 0.289
RESID 15 (S): H 8.340 8.340 8.346 -0.006
RESID 16 (S): HA 4.670 4.670 4.429 0.241
RESID 16 (S): H 8.380 8.380 7.688 0.692
N HA C CA CB H
RESID 5 (L): ----- 0.136 ----- ----- ----- 0.416
RESID 6 (R): ----- -0.006 ----- ----- ----- 0.685
RESID 7 (H): ----- 0.208 ----- ----- ----- -0.081
RESID 8 (A): ----- 0.095 ----- ----- ----- 0.577
RESID 9 (F): ----- 0.270 ----- ----- ----- 0.618
RESID 10 (R): ----- -0.009 ----- ----- ----- 0.493
RESID 11 (S): ----- 0.095 ----- ----- ----- 0.158
RESID 12 (M): ----- 0.143 ----- ----- ----- 0.215
RESID 13 (F): ----- 0.112 ----- ----- ----- 0.141
RESID 14 (P): ----- 0.279 ----- ----- ----- -----
RESID 15 (S): ----- 0.289 ----- ----- ----- -0.006
RESID 16 (S): ----- 0.241 ----- ----- ----- 0.692
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: 13 Average Difference: -0.169 +/- 0.113 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: 0.428 ppm Count: 12 Average Difference: -0.337 +/- 0.275 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.423 0.507
RESID 4 (D): H 8.290 8.290 8.109 0.181
RESID 5 (L): HA 4.310 4.310 4.181 0.129
RESID 5 (L): H 8.480 8.480 8.142 0.338
RESID 6 (R): HA 4.160 4.160 4.226 -0.066
RESID 6 (R): H 8.220 8.220 7.546 0.674
RESID 7 (H): HA 4.670 4.670 4.489 0.181
RESID 7 (H): H 8.010 8.010 8.288 -0.278
RESID 8 (A): HA 4.350 4.350 4.314 0.036
RESID 8 (A): H 8.200 8.200 7.527 0.673
RESID 9 (F): HA 4.510 4.510 4.249 0.261
RESID 9 (F): H 8.360 8.360 7.626 0.734
RESID 10 (R): HA 4.100 4.100 4.073 0.027
RESID 10 (R): H 8.070 8.070 7.553 0.517
RESID 11 (S): HA 4.470 4.470 4.314 0.156
RESID 11 (S): H 7.940 7.940 7.437 0.503
RESID 12 (M): HA 4.410 4.410 4.341 0.069
RESID 12 (M): H 7.690 7.690 7.447 0.243
RESID 13 (F): HA 4.910 4.910 4.756 0.154
RESID 13 (F): H 7.680 7.680 7.457 0.224
RESID 14 (P): HA 4.660 4.660 4.379 0.281
RESID 15 (S): HA 4.690 4.690 4.468 0.222
RESID 15 (S): H 8.340 8.340 8.391 -0.051
RESID 16 (S): HA 4.670 4.670 4.500 0.170
RESID 16 (S): H 8.380 8.380 7.680 0.700
N HA C CA CB H
RESID 5 (L): ----- 0.129 ----- ----- ----- 0.338
RESID 6 (R): ----- -0.066 ----- ----- ----- 0.674
RESID 7 (H): ----- 0.181 ----- ----- ----- -0.278
RESID 8 (A): ----- 0.036 ----- ----- ----- 0.673
RESID 9 (F): ----- 0.261 ----- ----- ----- 0.734
RESID 10 (R): ----- 0.027 ----- ----- ----- 0.517
RESID 11 (S): ----- 0.156 ----- ----- ----- 0.503
RESID 12 (M): ----- 0.069 ----- ----- ----- 0.243
RESID 13 (F): ----- 0.154 ----- ----- ----- 0.224
RESID 14 (P): ----- 0.281 ----- ----- ----- -----
RESID 15 (S): ----- 0.222 ----- ----- ----- -0.051
RESID 16 (S): ----- 0.170 ----- ----- ----- 0.700
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: 13 Average Difference: -0.164 +/- 0.142 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: 12 Average Difference: -0.371 +/- 0.321 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.568 0.362
RESID 4 (D): H 8.290 8.290 8.331 -0.040
RESID 5 (L): HA 4.310 4.310 4.150 0.160
RESID 5 (L): H 8.480 8.480 7.928 0.552
RESID 6 (R): HA 4.160 4.160 4.432 -0.272
RESID 6 (R): H 8.220 8.220 7.631 0.589
RESID 7 (H): HA 4.670 4.670 4.501 0.169
RESID 7 (H): H 8.010 8.010 8.117 -0.107
RESID 8 (A): HA 4.350 4.350 4.171 0.179
RESID 8 (A): H 8.200 8.200 7.505 0.695
RESID 9 (F): HA 4.510 4.510 4.317 0.193
RESID 9 (F): H 8.360 8.360 7.448 0.912
RESID 10 (R): HA 4.100 4.100 4.042 0.058
RESID 10 (R): H 8.070 8.070 7.518 0.552
RESID 11 (S): HA 4.470 4.470 4.273 0.197
RESID 11 (S): H 7.940 7.940 7.916 0.024
RESID 12 (M): HA 4.410 4.410 4.325 0.085
RESID 12 (M): H 7.690 7.690 7.533 0.157
RESID 13 (F): HA 4.910 4.910 4.793 0.117
RESID 13 (F): H 7.680 7.680 7.525 0.155
RESID 14 (P): HA 4.660 4.660 4.371 0.289
RESID 15 (S): HA 4.690 4.690 4.320 0.370
RESID 15 (S): H 8.340 8.340 8.596 -0.256
RESID 16 (S): HA 4.670 4.670 4.480 0.190
RESID 16 (S): H 8.380 8.380 7.663 0.717
N HA C CA CB H
RESID 5 (L): ----- 0.160 ----- ----- ----- 0.552
RESID 6 (R): ----- -0.272 ----- ----- ----- 0.589
RESID 7 (H): ----- 0.169 ----- ----- ----- -0.107
RESID 8 (A): ----- 0.179 ----- ----- ----- 0.695
RESID 9 (F): ----- 0.193 ----- ----- ----- 0.912
RESID 10 (R): ----- 0.058 ----- ----- ----- 0.552
RESID 11 (S): ----- 0.197 ----- ----- ----- 0.024
RESID 12 (M): ----- 0.085 ----- ----- ----- 0.157
RESID 13 (F): ----- 0.117 ----- ----- ----- 0.155
RESID 14 (P): ----- 0.289 ----- ----- ----- -----
RESID 15 (S): ----- 0.370 ----- ----- ----- -0.256
RESID 16 (S): ----- 0.190 ----- ----- ----- 0.717
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: 13 Average Difference: -0.161 +/- 0.161 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: 0.493 ppm Count: 12 Average Difference: -0.329 +/- 0.383 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.593 0.337
RESID 4 (D): H 8.290 8.290 8.331 -0.041
RESID 5 (L): HA 4.310 4.310 4.086 0.224
RESID 5 (L): H 8.480 8.480 8.305 0.175
RESID 6 (R): HA 4.160 4.160 4.132 0.028
RESID 6 (R): H 8.220 8.220 7.633 0.587
RESID 7 (H): HA 4.670 4.670 4.513 0.157
RESID 7 (H): H 8.010 8.010 8.268 -0.258
RESID 8 (A): HA 4.350 4.350 3.745 0.605
RESID 8 (A): H 8.200 8.200 7.455 0.745
RESID 9 (F): HA 4.510 4.510 4.299 0.211
RESID 9 (F): H 8.360 8.360 7.582 0.778
RESID 10 (R): HA 4.100 4.100 4.175 -0.075
RESID 10 (R): H 8.070 8.070 7.434 0.636
RESID 11 (S): HA 4.470 4.470 4.259 0.211
RESID 11 (S): H 7.940 7.940 7.628 0.312
RESID 12 (M): HA 4.410 4.410 4.255 0.155
RESID 12 (M): H 7.690 7.690 7.799 -0.109
RESID 13 (F): HA 4.910 4.910 4.752 0.158
RESID 13 (F): H 7.680 7.680 7.703 -0.023
RESID 14 (P): HA 4.660 4.660 4.442 0.218
RESID 15 (S): HA 4.690 4.690 4.385 0.305
RESID 15 (S): H 8.340 8.340 8.468 -0.128
RESID 16 (S): HA 4.670 4.670 4.373 0.297
RESID 16 (S): H 8.380 8.380 7.827 0.553
N HA C CA CB H
RESID 5 (L): ----- 0.224 ----- ----- ----- 0.175
RESID 6 (R): ----- 0.028 ----- ----- ----- 0.587
RESID 7 (H): ----- 0.157 ----- ----- ----- -0.258
RESID 8 (A): ----- 0.605 ----- ----- ----- 0.745
RESID 9 (F): ----- 0.211 ----- ----- ----- 0.778
RESID 10 (R): ----- -0.075 ----- ----- ----- 0.636
RESID 11 (S): ----- 0.211 ----- ----- ----- 0.312
RESID 12 (M): ----- 0.155 ----- ----- ----- -0.109
RESID 13 (F): ----- 0.158 ----- ----- ----- -0.023
RESID 14 (P): ----- 0.218 ----- ----- ----- -----
RESID 15 (S): ----- 0.305 ----- ----- ----- -0.128
RESID 16 (S): ----- 0.297 ----- ----- ----- 0.553
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 13 Average Difference: -0.218 +/- 0.161 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 12 Average Difference: -0.269 +/- 0.378 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.681 0.249
RESID 4 (D): H 8.290 8.290 8.367 -0.077
RESID 5 (L): HA 4.310 4.310 4.120 0.190
RESID 5 (L): H 8.480 8.480 8.112 0.368
RESID 6 (R): HA 4.160 4.160 4.136 0.024
RESID 6 (R): H 8.220 8.220 8.026 0.194
RESID 7 (H): HA 4.670 4.670 4.521 0.149
RESID 7 (H): H 8.010 8.010 8.277 -0.267
RESID 8 (A): HA 4.350 4.350 4.127 0.223
RESID 8 (A): H 8.200 8.200 7.571 0.629
RESID 9 (F): HA 4.510 4.510 4.253 0.257
RESID 9 (F): H 8.360 8.360 7.615 0.745
RESID 10 (R): HA 4.100 4.100 4.095 0.005
RESID 10 (R): H 8.070 8.070 7.434 0.636
RESID 11 (S): HA 4.470 4.470 4.185 0.285
RESID 11 (S): H 7.940 7.940 7.419 0.521
RESID 12 (M): HA 4.410 4.410 4.310 0.100
RESID 12 (M): H 7.690 7.690 7.513 0.177
RESID 13 (F): HA 4.910 4.910 4.821 0.089
RESID 13 (F): H 7.680 7.680 7.680 0.000
RESID 14 (P): HA 4.660 4.660 4.333 0.327
RESID 15 (S): HA 4.690 4.690 4.355 0.335
RESID 15 (S): H 8.340 8.340 8.604 -0.264
RESID 16 (S): HA 4.670 4.670 4.525 0.145
RESID 16 (S): H 8.380 8.380 7.749 0.631
N HA C CA CB H
RESID 5 (L): ----- 0.190 ----- ----- ----- 0.368
RESID 6 (R): ----- 0.024 ----- ----- ----- 0.194
RESID 7 (H): ----- 0.149 ----- ----- ----- -0.267
RESID 8 (A): ----- 0.223 ----- ----- ----- 0.629
RESID 9 (F): ----- 0.257 ----- ----- ----- 0.745
RESID 10 (R): ----- 0.005 ----- ----- ----- 0.636
RESID 11 (S): ----- 0.285 ----- ----- ----- 0.521
RESID 12 (M): ----- 0.100 ----- ----- ----- 0.177
RESID 13 (F): ----- 0.089 ----- ----- ----- 0.000
RESID 14 (P): ----- 0.327 ----- ----- ----- -----
RESID 15 (S): ----- 0.335 ----- ----- ----- -0.264
RESID 16 (S): ----- 0.145 ----- ----- ----- 0.631
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: 13 Average Difference: -0.183 +/- 0.108 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: 0.445 ppm Count: 12 Average Difference: -0.274 +/- 0.366 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 3.933 0.997
RESID 4 (D): H 8.290 8.290 8.108 0.182
RESID 5 (L): HA 4.310 4.310 4.030 0.280
RESID 5 (L): H 8.480 8.480 7.937 0.543
RESID 6 (R): HA 4.160 4.160 4.111 0.049
RESID 6 (R): H 8.220 8.220 7.485 0.735
RESID 7 (H): HA 4.670 4.670 4.480 0.190
RESID 7 (H): H 8.010 8.010 8.036 -0.026
RESID 8 (A): HA 4.350 4.350 4.301 0.049
RESID 8 (A): H 8.200 8.200 7.562 0.638
RESID 9 (F): HA 4.510 4.510 4.384 0.126
RESID 9 (F): H 8.360 8.360 7.654 0.706
RESID 10 (R): HA 4.100 4.100 4.219 -0.119
RESID 10 (R): H 8.070 8.070 7.666 0.404
RESID 11 (S): HA 4.470 4.470 4.345 0.125
RESID 11 (S): H 7.940 7.940 7.462 0.478
RESID 12 (M): HA 4.410 4.410 4.262 0.148
RESID 12 (M): H 7.690 7.690 7.628 0.062
RESID 13 (F): HA 4.910 4.910 4.654 0.256
RESID 13 (F): H 7.680 7.680 7.439 0.241
RESID 14 (P): HA 4.660 4.660 4.421 0.239
RESID 15 (S): HA 4.690 4.690 4.445 0.245
RESID 15 (S): H 8.340 8.340 8.232 0.108
RESID 16 (S): HA 4.670 4.670 4.447 0.223
RESID 16 (S): H 8.380 8.380 7.695 0.685
N HA C CA CB H
RESID 5 (L): ----- 0.280 ----- ----- ----- 0.543
RESID 6 (R): ----- 0.049 ----- ----- ----- 0.735
RESID 7 (H): ----- 0.190 ----- ----- ----- -0.026
RESID 8 (A): ----- 0.049 ----- ----- ----- 0.638
RESID 9 (F): ----- 0.126 ----- ----- ----- 0.706
RESID 10 (R): ----- -0.119 ----- ----- ----- 0.404
RESID 11 (S): ----- 0.125 ----- ----- ----- 0.478
RESID 12 (M): ----- 0.148 ----- ----- ----- 0.062
RESID 13 (F): ----- 0.256 ----- ----- ----- 0.241
RESID 14 (P): ----- 0.239 ----- ----- ----- -----
RESID 15 (S): ----- 0.245 ----- ----- ----- 0.108
RESID 16 (S): ----- 0.223 ----- ----- ----- 0.685
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 13 Average Difference: -0.216 +/- 0.259 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: 0.475 ppm Count: 12 Average Difference: -0.396 +/- 0.274 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.244 0.686
RESID 4 (D): H 8.290 8.290 8.030 0.260
RESID 5 (L): HA 4.310 4.310 4.139 0.171
RESID 5 (L): H 8.480 8.480 8.099 0.381
RESID 6 (R): HA 4.160 4.160 4.236 -0.076
RESID 6 (R): H 8.220 8.220 7.745 0.475
RESID 7 (H): HA 4.670 4.670 4.504 0.166
RESID 7 (H): H 8.010 8.010 8.311 -0.301
RESID 8 (A): HA 4.350 4.350 4.228 0.122
RESID 8 (A): H 8.200 8.200 7.643 0.557
RESID 9 (F): HA 4.510 4.510 4.297 0.213
RESID 9 (F): H 8.360 8.360 7.631 0.729
RESID 10 (R): HA 4.100 4.100 4.210 -0.110
RESID 10 (R): H 8.070 8.070 7.671 0.399
RESID 11 (S): HA 4.470 4.470 4.316 0.154
RESID 11 (S): H 7.940 7.940 7.581 0.359
RESID 12 (M): HA 4.410 4.410 4.345 0.065
RESID 12 (M): H 7.690 7.690 7.543 0.147
RESID 13 (F): HA 4.910 4.910 4.760 0.150
RESID 13 (F): H 7.680 7.680 7.706 -0.026
RESID 14 (P): HA 4.660 4.660 4.374 0.286
RESID 15 (S): HA 4.690 4.690 4.337 0.353
RESID 15 (S): H 8.340 8.340 8.320 0.020
RESID 16 (S): HA 4.670 4.670 4.440 0.230
RESID 16 (S): H 8.380 8.380 7.807 0.573
N HA C CA CB H
RESID 5 (L): ----- 0.171 ----- ----- ----- 0.381
RESID 6 (R): ----- -0.076 ----- ----- ----- 0.475
RESID 7 (H): ----- 0.166 ----- ----- ----- -0.301
RESID 8 (A): ----- 0.122 ----- ----- ----- 0.557
RESID 9 (F): ----- 0.213 ----- ----- ----- 0.729
RESID 10 (R): ----- -0.110 ----- ----- ----- 0.399
RESID 11 (S): ----- 0.154 ----- ----- ----- 0.359
RESID 12 (M): ----- 0.065 ----- ----- ----- 0.147
RESID 13 (F): ----- 0.150 ----- ----- ----- -0.026
RESID 14 (P): ----- 0.286 ----- ----- ----- -----
RESID 15 (S): ----- 0.353 ----- ----- ----- 0.020
RESID 16 (S): ----- 0.230 ----- ----- ----- 0.573
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 13 Average Difference: -0.185 +/- 0.198 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: 12 Average Difference: -0.298 +/- 0.293 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.644 0.286
RESID 4 (D): H 8.290 8.290 8.081 0.209
RESID 5 (L): HA 4.310 4.310 4.142 0.168
RESID 5 (L): H 8.480 8.480 7.904 0.576
RESID 6 (R): HA 4.160 4.160 4.247 -0.087
RESID 6 (R): H 8.220 8.220 7.569 0.651
RESID 7 (H): HA 4.670 4.670 4.477 0.193
RESID 7 (H): H 8.010 8.010 8.156 -0.146
RESID 8 (A): HA 4.350 4.350 4.269 0.081
RESID 8 (A): H 8.200 8.200 7.542 0.658
RESID 9 (F): HA 4.510 4.510 4.217 0.293
RESID 9 (F): H 8.360 8.360 7.689 0.671
RESID 10 (R): HA 4.100 4.100 4.220 -0.120
RESID 10 (R): H 8.070 8.070 7.799 0.271
RESID 11 (S): HA 4.470 4.470 4.414 0.056
RESID 11 (S): H 7.940 7.940 7.705 0.235
RESID 12 (M): HA 4.410 4.410 4.452 -0.042
RESID 12 (M): H 7.690 7.690 8.039 -0.349
RESID 13 (F): HA 4.910 4.910 4.885 0.025
RESID 13 (F): H 7.680 7.680 7.695 -0.015
RESID 14 (P): HA 4.660 4.660 4.428 0.232
RESID 15 (S): HA 4.690 4.690 4.417 0.273
RESID 15 (S): H 8.340 8.340 8.481 -0.141
RESID 16 (S): HA 4.670 4.670 4.520 0.150
RESID 16 (S): H 8.380 8.380 7.751 0.629
N HA C CA CB H
RESID 5 (L): ----- 0.168 ----- ----- ----- 0.576
RESID 6 (R): ----- -0.087 ----- ----- ----- 0.651
RESID 7 (H): ----- 0.193 ----- ----- ----- -0.146
RESID 8 (A): ----- 0.081 ----- ----- ----- 0.658
RESID 9 (F): ----- 0.293 ----- ----- ----- 0.671
RESID 10 (R): ----- -0.120 ----- ----- ----- 0.271
RESID 11 (S): ----- 0.056 ----- ----- ----- 0.235
RESID 12 (M): ----- -0.042 ----- ----- ----- -0.349
RESID 13 (F): ----- 0.025 ----- ----- ----- -0.015
RESID 14 (P): ----- 0.232 ----- ----- ----- -----
RESID 15 (S): ----- 0.273 ----- ----- ----- -0.141
RESID 16 (S): ----- 0.150 ----- ----- ----- 0.629
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: 13 Average Difference: -0.116 +/- 0.142 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: 0.444 ppm Count: 12 Average Difference: -0.271 +/- 0.368 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.672 0.258
RESID 4 (D): H 8.290 8.290 7.898 0.392
RESID 5 (L): HA 4.310 4.310 4.137 0.173
RESID 5 (L): H 8.480 8.480 7.796 0.684
RESID 6 (R): HA 4.160 4.160 4.168 -0.008
RESID 6 (R): H 8.220 8.220 8.041 0.179
RESID 7 (H): HA 4.670 4.670 4.526 0.144
RESID 7 (H): H 8.010 8.010 8.338 -0.328
RESID 8 (A): HA 4.350 4.350 4.266 0.084
RESID 8 (A): H 8.200 8.200 7.656 0.544
RESID 9 (F): HA 4.510 4.510 4.367 0.143
RESID 9 (F): H 8.360 8.360 7.654 0.706
RESID 10 (R): HA 4.100 4.100 4.184 -0.084
RESID 10 (R): H 8.070 8.070 7.530 0.540
RESID 11 (S): HA 4.470 4.470 4.313 0.157
RESID 11 (S): H 7.940 7.940 7.524 0.416
RESID 12 (M): HA 4.410 4.410 4.214 0.196
RESID 12 (M): H 7.690 7.690 7.711 -0.021
RESID 13 (F): HA 4.910 4.910 4.581 0.329
RESID 13 (F): H 7.680 7.680 7.391 0.289
RESID 14 (P): HA 4.660 4.660 4.354 0.306
RESID 15 (S): HA 4.690 4.690 4.363 0.327
RESID 15 (S): H 8.340 8.340 8.450 -0.110
RESID 16 (S): HA 4.670 4.670 4.346 0.324
RESID 16 (S): H 8.380 8.380 7.744 0.636
N HA C CA CB H
RESID 5 (L): ----- 0.173 ----- ----- ----- 0.684
RESID 6 (R): ----- -0.008 ----- ----- ----- 0.179
RESID 7 (H): ----- 0.144 ----- ----- ----- -0.328
RESID 8 (A): ----- 0.084 ----- ----- ----- 0.544
RESID 9 (F): ----- 0.143 ----- ----- ----- 0.706
RESID 10 (R): ----- -0.084 ----- ----- ----- 0.540
RESID 11 (S): ----- 0.157 ----- ----- ----- 0.416
RESID 12 (M): ----- 0.196 ----- ----- ----- -0.021
RESID 13 (F): ----- 0.329 ----- ----- ----- 0.289
RESID 14 (P): ----- 0.306 ----- ----- ----- -----
RESID 15 (S): ----- 0.327 ----- ----- ----- -0.110
RESID 16 (S): ----- 0.324 ----- ----- ----- 0.636
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: 13 Average Difference: -0.181 +/- 0.130 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: 0.458 ppm Count: 12 Average Difference: -0.327 +/- 0.335 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.561 0.369
RESID 4 (D): H 8.290 8.290 8.078 0.212
RESID 5 (L): HA 4.310 4.310 4.160 0.150
RESID 5 (L): H 8.480 8.480 8.158 0.322
RESID 6 (R): HA 4.160 4.160 4.162 -0.002
RESID 6 (R): H 8.220 8.220 7.713 0.507
RESID 7 (H): HA 4.670 4.670 4.452 0.218
RESID 7 (H): H 8.010 8.010 8.180 -0.170
RESID 8 (A): HA 4.350 4.350 4.107 0.243
RESID 8 (A): H 8.200 8.200 7.523 0.677
RESID 9 (F): HA 4.510 4.510 4.322 0.188
RESID 9 (F): H 8.360 8.360 7.664 0.696
RESID 10 (R): HA 4.100 4.100 4.016 0.084
RESID 10 (R): H 8.070 8.070 7.473 0.597
RESID 11 (S): HA 4.470 4.470 4.289 0.181
RESID 11 (S): H 7.940 7.940 8.020 -0.080
RESID 12 (M): HA 4.410 4.410 4.207 0.203
RESID 12 (M): H 7.690 7.690 7.441 0.249
RESID 13 (F): HA 4.910 4.910 4.634 0.276
RESID 13 (F): H 7.680 7.680 7.314 0.366
RESID 14 (P): HA 4.660 4.660 4.401 0.259
RESID 15 (S): HA 4.690 4.690 4.396 0.294
RESID 15 (S): H 8.340 8.340 8.340 0.000
RESID 16 (S): HA 4.670 4.670 4.484 0.186
RESID 16 (S): H 8.380 8.380 7.735 0.645
N HA C CA CB H
RESID 5 (L): ----- 0.150 ----- ----- ----- 0.322
RESID 6 (R): ----- -0.002 ----- ----- ----- 0.507
RESID 7 (H): ----- 0.218 ----- ----- ----- -0.170
RESID 8 (A): ----- 0.243 ----- ----- ----- 0.677
RESID 9 (F): ----- 0.188 ----- ----- ----- 0.696
RESID 10 (R): ----- 0.084 ----- ----- ----- 0.597
RESID 11 (S): ----- 0.181 ----- ----- ----- -0.080
RESID 12 (M): ----- 0.203 ----- ----- ----- 0.249
RESID 13 (F): ----- 0.276 ----- ----- ----- 0.366
RESID 14 (P): ----- 0.259 ----- ----- ----- -----
RESID 15 (S): ----- 0.294 ----- ----- ----- 0.000
RESID 16 (S): ----- 0.186 ----- ----- ----- 0.645
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: 13 Average Difference: -0.204 +/- 0.094 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: 0.443 ppm Count: 12 Average Difference: -0.335 +/- 0.302 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.571 0.359
RESID 4 (D): H 8.290 8.290 8.206 0.084
RESID 5 (L): HA 4.310 4.310 4.159 0.151
RESID 5 (L): H 8.480 8.480 8.181 0.299
RESID 6 (R): HA 4.160 4.160 4.240 -0.080
RESID 6 (R): H 8.220 8.220 7.630 0.590
RESID 7 (H): HA 4.670 4.670 4.491 0.179
RESID 7 (H): H 8.010 8.010 8.045 -0.035
RESID 8 (A): HA 4.350 4.350 4.111 0.239
RESID 8 (A): H 8.200 8.200 7.496 0.704
RESID 9 (F): HA 4.510 4.510 4.323 0.187
RESID 9 (F): H 8.360 8.360 7.554 0.806
RESID 10 (R): HA 4.100 4.100 4.104 -0.004
RESID 10 (R): H 8.070 8.070 7.362 0.708
RESID 11 (S): HA 4.470 4.470 4.258 0.212
RESID 11 (S): H 7.940 7.940 7.385 0.555
RESID 12 (M): HA 4.410 4.410 4.313 0.097
RESID 12 (M): H 7.690 7.690 7.585 0.105
RESID 13 (F): HA 4.910 4.910 4.821 0.089
RESID 13 (F): H 7.680 7.680 7.668 0.012
RESID 14 (P): HA 4.660 4.660 4.403 0.257
RESID 15 (S): HA 4.690 4.690 4.397 0.293
RESID 15 (S): H 8.340 8.340 8.352 -0.012
RESID 16 (S): HA 4.670 4.670 4.356 0.314
RESID 16 (S): H 8.380 8.380 7.610 0.770
N HA C CA CB H
RESID 5 (L): ----- 0.151 ----- ----- ----- 0.299
RESID 6 (R): ----- -0.080 ----- ----- ----- 0.590
RESID 7 (H): ----- 0.179 ----- ----- ----- -0.035
RESID 8 (A): ----- 0.239 ----- ----- ----- 0.704
RESID 9 (F): ----- 0.187 ----- ----- ----- 0.806
RESID 10 (R): ----- -0.004 ----- ----- ----- 0.708
RESID 11 (S): ----- 0.212 ----- ----- ----- 0.555
RESID 12 (M): ----- 0.097 ----- ----- ----- 0.105
RESID 13 (F): ----- 0.089 ----- ----- ----- 0.012
RESID 14 (P): ----- 0.257 ----- ----- ----- -----
RESID 15 (S): ----- 0.293 ----- ----- ----- -0.012
RESID 16 (S): ----- 0.314 ----- ----- ----- 0.770
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 13 Average Difference: -0.176 +/- 0.126 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: 0.500 ppm Count: 12 Average Difference: -0.382 +/- 0.337 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.797 0.133
RESID 4 (D): H 8.290 8.290 8.389 -0.099
RESID 5 (L): HA 4.310 4.310 4.146 0.164
RESID 5 (L): H 8.480 8.480 7.651 0.829
RESID 6 (R): HA 4.160 4.160 3.790 0.370
RESID 6 (R): H 8.220 8.220 7.650 0.570
RESID 7 (H): HA 4.670 4.670 4.458 0.212
RESID 7 (H): H 8.010 8.010 7.894 0.116
RESID 8 (A): HA 4.350 4.350 4.248 0.102
RESID 8 (A): H 8.200 8.200 7.607 0.593
RESID 9 (F): HA 4.510 4.510 4.307 0.203
RESID 9 (F): H 8.360 8.360 7.734 0.626
RESID 10 (R): HA 4.100 4.100 4.093 0.007
RESID 10 (R): H 8.070 8.070 7.526 0.544
RESID 11 (S): HA 4.470 4.470 4.345 0.125
RESID 11 (S): H 7.940 7.940 7.736 0.204
RESID 12 (M): HA 4.410 4.410 4.350 0.060
RESID 12 (M): H 7.690 7.690 7.331 0.359
RESID 13 (F): HA 4.910 4.910 4.822 0.088
RESID 13 (F): H 7.680 7.680 7.389 0.291
RESID 14 (P): HA 4.660 4.660 4.432 0.228
RESID 15 (S): HA 4.690 4.690 4.429 0.261
RESID 15 (S): H 8.340 8.340 8.681 -0.341
RESID 16 (S): HA 4.670 4.670 4.476 0.194
RESID 16 (S): H 8.380 8.380 7.677 0.703
N HA C CA CB H
RESID 5 (L): ----- 0.164 ----- ----- ----- 0.829
RESID 6 (R): ----- 0.370 ----- ----- ----- 0.570
RESID 7 (H): ----- 0.212 ----- ----- ----- 0.116
RESID 8 (A): ----- 0.102 ----- ----- ----- 0.593
RESID 9 (F): ----- 0.203 ----- ----- ----- 0.626
RESID 10 (R): ----- 0.007 ----- ----- ----- 0.544
RESID 11 (S): ----- 0.125 ----- ----- ----- 0.204
RESID 12 (M): ----- 0.060 ----- ----- ----- 0.359
RESID 13 (F): ----- 0.088 ----- ----- ----- 0.291
RESID 14 (P): ----- 0.228 ----- ----- ----- -----
RESID 15 (S): ----- 0.261 ----- ----- ----- -0.341
RESID 16 (S): ----- 0.194 ----- ----- ----- 0.703
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: 13 Average Difference: -0.165 +/- 0.095 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: 0.495 ppm Count: 12 Average Difference: -0.366 +/- 0.348 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.685 0.245
RESID 4 (D): H 8.290 8.290 8.148 0.142
RESID 5 (L): HA 4.310 4.310 4.156 0.154
RESID 5 (L): H 8.480 8.480 8.117 0.363
RESID 6 (R): HA 4.160 4.160 3.904 0.256
RESID 6 (R): H 8.220 8.220 7.968 0.252
RESID 7 (H): HA 4.670 4.670 4.463 0.207
RESID 7 (H): H 8.010 8.010 8.306 -0.296
RESID 8 (A): HA 4.350 4.350 4.264 0.086
RESID 8 (A): H 8.200 8.200 7.630 0.570
RESID 9 (F): HA 4.510 4.510 4.369 0.141
RESID 9 (F): H 8.360 8.360 7.805 0.555
RESID 10 (R): HA 4.100 4.100 4.275 -0.175
RESID 10 (R): H 8.070 8.070 7.741 0.329
RESID 11 (S): HA 4.470 4.470 4.380 0.090
RESID 11 (S): H 7.940 7.940 7.588 0.352
RESID 12 (M): HA 4.410 4.410 4.364 0.046
RESID 12 (M): H 7.690 7.690 7.624 0.066
RESID 13 (F): HA 4.910 4.910 4.782 0.128
RESID 13 (F): H 7.680 7.680 7.686 -0.006
RESID 14 (P): HA 4.660 4.660 4.341 0.319
RESID 15 (S): HA 4.690 4.690 4.349 0.341
RESID 15 (S): H 8.340 8.340 8.313 0.027
RESID 16 (S): HA 4.670 4.670 4.434 0.236
RESID 16 (S): H 8.380 8.380 7.662 0.718
N HA C CA CB H
RESID 5 (L): ----- 0.154 ----- ----- ----- 0.363
RESID 6 (R): ----- 0.256 ----- ----- ----- 0.252
RESID 7 (H): ----- 0.207 ----- ----- ----- -0.296
RESID 8 (A): ----- 0.086 ----- ----- ----- 0.570
RESID 9 (F): ----- 0.141 ----- ----- ----- 0.555
RESID 10 (R): ----- -0.175 ----- ----- ----- 0.329
RESID 11 (S): ----- 0.090 ----- ----- ----- 0.352
RESID 12 (M): ----- 0.046 ----- ----- ----- 0.066
RESID 13 (F): ----- 0.128 ----- ----- ----- -0.006
RESID 14 (P): ----- 0.319 ----- ----- ----- -----
RESID 15 (S): ----- 0.341 ----- ----- ----- 0.027
RESID 16 (S): ----- 0.236 ----- ----- ----- 0.718
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: 13 Average Difference: -0.160 +/- 0.135 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: 0.375 ppm Count: 12 Average Difference: -0.256 +/- 0.286 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.601 0.329
RESID 4 (D): H 8.290 8.290 8.295 -0.005
RESID 5 (L): HA 4.310 4.310 4.163 0.147
RESID 5 (L): H 8.480 8.480 8.149 0.331
RESID 6 (R): HA 4.160 4.160 4.331 -0.171
RESID 6 (R): H 8.220 8.220 7.680 0.540
RESID 7 (H): HA 4.670 4.670 4.497 0.173
RESID 7 (H): H 8.010 8.010 8.181 -0.171
RESID 8 (A): HA 4.350 4.350 4.186 0.164
RESID 8 (A): H 8.200 8.200 7.613 0.587
RESID 9 (F): HA 4.510 4.510 4.318 0.192
RESID 9 (F): H 8.360 8.360 7.678 0.682
RESID 10 (R): HA 4.100 4.100 4.243 -0.143
RESID 10 (R): H 8.070 8.070 7.594 0.476
RESID 11 (S): HA 4.470 4.470 4.287 0.183
RESID 11 (S): H 7.940 7.940 7.769 0.171
RESID 12 (M): HA 4.410 4.410 4.249 0.161
RESID 12 (M): H 7.690 7.690 7.470 0.220
RESID 13 (F): HA 4.910 4.910 4.731 0.179
RESID 13 (F): H 7.680 7.680 7.556 0.124
RESID 14 (P): HA 4.660 4.660 4.367 0.293
RESID 15 (S): HA 4.690 4.690 4.363 0.327
RESID 15 (S): H 8.340 8.340 8.477 -0.137
RESID 16 (S): HA 4.670 4.670 4.357 0.313
RESID 16 (S): H 8.380 8.380 7.769 0.611
N HA C CA CB H
RESID 5 (L): ----- 0.147 ----- ----- ----- 0.331
RESID 6 (R): ----- -0.171 ----- ----- ----- 0.540
RESID 7 (H): ----- 0.173 ----- ----- ----- -0.171
RESID 8 (A): ----- 0.164 ----- ----- ----- 0.587
RESID 9 (F): ----- 0.192 ----- ----- ----- 0.682
RESID 10 (R): ----- -0.143 ----- ----- ----- 0.476
RESID 11 (S): ----- 0.183 ----- ----- ----- 0.171
RESID 12 (M): ----- 0.161 ----- ----- ----- 0.220
RESID 13 (F): ----- 0.179 ----- ----- ----- 0.124
RESID 14 (P): ----- 0.293 ----- ----- ----- -----
RESID 15 (S): ----- 0.327 ----- ----- ----- -0.137
RESID 16 (S): ----- 0.313 ----- ----- ----- 0.611
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: 13 Average Difference: -0.165 +/- 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: 0.403 ppm Count: 12 Average Difference: -0.286 +/- 0.297 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.237 0.693
RESID 4 (D): H 8.290 8.290 7.925 0.365
RESID 5 (L): HA 4.310 4.310 4.172 0.138
RESID 5 (L): H 8.480 8.480 7.806 0.674
RESID 6 (R): HA 4.160 4.160 4.465 -0.305
RESID 6 (R): H 8.220 8.220 7.653 0.567
RESID 7 (H): HA 4.670 4.670 4.550 0.120
RESID 7 (H): H 8.010 8.010 8.304 -0.294
RESID 8 (A): HA 4.350 4.350 4.262 0.088
RESID 8 (A): H 8.200 8.200 7.613 0.587
RESID 9 (F): HA 4.510 4.510 4.352 0.158
RESID 9 (F): H 8.360 8.360 7.676 0.684
RESID 10 (R): HA 4.100 4.100 4.344 -0.244
RESID 10 (R): H 8.070 8.070 7.651 0.419
RESID 11 (S): HA 4.470 4.470 4.295 0.175
RESID 11 (S): H 7.940 7.940 7.673 0.268
RESID 12 (M): HA 4.410 4.410 4.386 0.024
RESID 12 (M): H 7.690 7.690 7.935 -0.245
RESID 13 (F): HA 4.910 4.910 4.839 0.071
RESID 13 (F): H 7.680 7.680 7.726 -0.046
RESID 14 (P): HA 4.660 4.660 4.624 0.036
RESID 15 (S): HA 4.690 4.690 4.346 0.344
RESID 15 (S): H 8.340 8.340 8.421 -0.081
RESID 16 (S): HA 4.670 4.670 4.515 0.155
RESID 16 (S): H 8.380 8.380 7.836 0.544
N HA C CA CB H
RESID 5 (L): ----- 0.138 ----- ----- ----- 0.674
RESID 6 (R): ----- -0.305 ----- ----- ----- 0.567
RESID 7 (H): ----- 0.120 ----- ----- ----- -0.294
RESID 8 (A): ----- 0.088 ----- ----- ----- 0.587
RESID 9 (F): ----- 0.158 ----- ----- ----- 0.684
RESID 10 (R): ----- -0.244 ----- ----- ----- 0.419
RESID 11 (S): ----- 0.175 ----- ----- ----- 0.268
RESID 12 (M): ----- 0.024 ----- ----- ----- -0.245
RESID 13 (F): ----- 0.071 ----- ----- ----- -0.046
RESID 14 (P): ----- 0.036 ----- ----- ----- -----
RESID 15 (S): ----- 0.344 ----- ----- ----- -0.081
RESID 16 (S): ----- 0.155 ----- ----- ----- 0.544
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: 13 Average Difference: -0.112 +/- 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: 0.449 ppm Count: 12 Average Difference: -0.287 +/- 0.361 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.583 0.347
RESID 4 (D): H 8.290 8.290 8.396 -0.106
RESID 5 (L): HA 4.310 4.310 4.079 0.231
RESID 5 (L): H 8.480 8.480 7.703 0.777
RESID 6 (R): HA 4.160 4.160 4.013 0.147
RESID 6 (R): H 8.220 8.220 7.583 0.637
RESID 7 (H): HA 4.670 4.670 4.540 0.130
RESID 7 (H): H 8.010 8.010 8.151 -0.141
RESID 8 (A): HA 4.350 4.350 4.228 0.122
RESID 8 (A): H 8.200 8.200 7.603 0.597
RESID 9 (F): HA 4.510 4.510 4.280 0.230
RESID 9 (F): H 8.360 8.360 7.600 0.760
RESID 10 (R): HA 4.100 4.100 4.364 -0.265
RESID 10 (R): H 8.070 8.070 7.430 0.640
RESID 11 (S): HA 4.470 4.470 4.328 0.142
RESID 11 (S): H 7.940 7.940 7.574 0.366
RESID 12 (M): HA 4.410 4.410 4.200 0.210
RESID 12 (M): H 7.690 7.690 7.217 0.473
RESID 13 (F): HA 4.910 4.910 4.637 0.273
RESID 13 (F): H 7.680 7.680 7.210 0.470
RESID 14 (P): HA 4.660 4.660 4.397 0.263
RESID 15 (S): HA 4.690 4.690 4.270 0.420
RESID 15 (S): H 8.340 8.340 8.148 0.192
RESID 16 (S): HA 4.670 4.670 4.490 0.180
RESID 16 (S): H 8.380 8.380 7.994 0.386
N HA C CA CB H
RESID 5 (L): ----- 0.231 ----- ----- ----- 0.777
RESID 6 (R): ----- 0.147 ----- ----- ----- 0.637
RESID 7 (H): ----- 0.130 ----- ----- ----- -0.141
RESID 8 (A): ----- 0.122 ----- ----- ----- 0.597
RESID 9 (F): ----- 0.230 ----- ----- ----- 0.760
RESID 10 (R): ----- -0.265 ----- ----- ----- 0.640
RESID 11 (S): ----- 0.142 ----- ----- ----- 0.366
RESID 12 (M): ----- 0.210 ----- ----- ----- 0.473
RESID 13 (F): ----- 0.273 ----- ----- ----- 0.470
RESID 14 (P): ----- 0.263 ----- ----- ----- -----
RESID 15 (S): ----- 0.420 ----- ----- ----- 0.192
RESID 16 (S): ----- 0.180 ----- ----- ----- 0.386
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: 13 Average Difference: -0.187 +/- 0.161 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: 0.512 ppm Count: 12 Average Difference: -0.421 +/- 0.305 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.132 0.798
RESID 4 (D): H 8.290 8.290 8.025 0.265
RESID 5 (L): HA 4.310 4.310 4.056 0.254
RESID 5 (L): H 8.480 8.480 7.720 0.760
RESID 6 (R): HA 4.160 4.160 4.082 0.078
RESID 6 (R): H 8.220 8.220 7.446 0.774
RESID 7 (H): HA 4.670 4.670 4.516 0.154
RESID 7 (H): H 8.010 8.010 8.094 -0.084
RESID 8 (A): HA 4.350 4.350 4.194 0.156
RESID 8 (A): H 8.200 8.200 7.656 0.544
RESID 9 (F): HA 4.510 4.510 4.407 0.103
RESID 9 (F): H 8.360 8.360 7.689 0.671
RESID 10 (R): HA 4.100 4.100 4.442 -0.342
RESID 10 (R): H 8.070 8.070 7.615 0.455
RESID 11 (S): HA 4.470 4.470 4.349 0.121
RESID 11 (S): H 7.940 7.940 7.733 0.207
RESID 12 (M): HA 4.410 4.410 4.144 0.266
RESID 12 (M): H 7.690 7.690 7.457 0.233
RESID 13 (F): HA 4.910 4.910 4.639 0.271
RESID 13 (F): H 7.680 7.680 7.375 0.305
RESID 14 (P): HA 4.660 4.660 4.752 -0.092
RESID 15 (S): HA 4.690 4.690 4.344 0.346
RESID 15 (S): H 8.340 8.340 8.295 0.045
RESID 16 (S): HA 4.670 4.670 4.379 0.291
RESID 16 (S): H 8.380 8.380 7.738 0.642
N HA C CA CB H
RESID 5 (L): ----- 0.254 ----- ----- ----- 0.760
RESID 6 (R): ----- 0.078 ----- ----- ----- 0.774
RESID 7 (H): ----- 0.154 ----- ----- ----- -0.084
RESID 8 (A): ----- 0.156 ----- ----- ----- 0.544
RESID 9 (F): ----- 0.103 ----- ----- ----- 0.671
RESID 10 (R): ----- -0.342 ----- ----- ----- 0.455
RESID 11 (S): ----- 0.121 ----- ----- ----- 0.207
RESID 12 (M): ----- 0.266 ----- ----- ----- 0.233
RESID 13 (F): ----- 0.271 ----- ----- ----- 0.305
RESID 14 (P): ----- -0.092 ----- ----- ----- -----
RESID 15 (S): ----- 0.346 ----- ----- ----- 0.045
RESID 16 (S): ----- 0.291 ----- ----- ----- 0.642
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 13 Average Difference: -0.185 +/- 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: 0.484 ppm Count: 12 Average Difference: -0.401 +/- 0.283 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 4 (D): HA 4.930 4.930 4.595 0.335
RESID 4 (D): H 8.290 8.290 8.033 0.257
RESID 5 (L): HA 4.310 4.310 4.120 0.190
RESID 5 (L): H 8.480 8.480 8.140 0.340
RESID 6 (R): HA 4.160 4.160 4.365 -0.205
RESID 6 (R): H 8.220 8.220 7.653 0.567
RESID 7 (H): HA 4.670 4.670 4.503 0.167
RESID 7 (H): H 8.010 8.010 8.131 -0.121
RESID 8 (A): HA 4.350 4.350 3.975 0.375
RESID 8 (A): H 8.200 8.200 7.459 0.741
RESID 9 (F): HA 4.510 4.510 4.256 0.254
RESID 9 (F): H 8.360 8.360 7.524 0.836
RESID 10 (R): HA 4.100 4.100 4.523 -0.423
RESID 10 (R): H 8.070 8.070 7.566 0.504
RESID 11 (S): HA 4.470 4.470 4.243 0.227
RESID 11 (S): H 7.940 7.940 7.581 0.359
RESID 12 (M): HA 4.410 4.410 4.216 0.194
RESID 12 (M): H 7.690 7.690 7.274 0.416
RESID 13 (F): HA 4.910 4.910 4.759 0.151
RESID 13 (F): H 7.680 7.680 7.466 0.214
RESID 14 (P): HA 4.660 4.660 4.484 0.176
RESID 15 (S): HA 4.690 4.690 4.356 0.334
RESID 15 (S): H 8.340 8.340 8.248 0.092
RESID 16 (S): HA 4.670 4.670 4.469 0.201
RESID 16 (S): H 8.380 8.380 7.938 0.442
N HA C CA CB H
RESID 5 (L): ----- 0.190 ----- ----- ----- 0.340
RESID 6 (R): ----- -0.205 ----- ----- ----- 0.567
RESID 7 (H): ----- 0.167 ----- ----- ----- -0.121
RESID 8 (A): ----- 0.375 ----- ----- ----- 0.741
RESID 9 (F): ----- 0.254 ----- ----- ----- 0.836
RESID 10 (R): ----- -0.423 ----- ----- ----- 0.504
RESID 11 (S): ----- 0.227 ----- ----- ----- 0.359
RESID 12 (M): ----- 0.194 ----- ----- ----- 0.416
RESID 13 (F): ----- 0.151 ----- ----- ----- 0.214
RESID 14 (P): ----- 0.176 ----- ----- ----- -----
RESID 15 (S): ----- 0.334 ----- ----- ----- 0.092
RESID 16 (S): ----- 0.201 ----- ----- ----- 0.442
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 13 Average Difference: -0.152 +/- 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: 0.463 ppm Count: 12 Average Difference: -0.387 +/- 0.265 ppm