For BMRB entry 18335: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.189 -0.049 RESID 3 (L): HA 4.040 4.040 4.393 -0.353 RESID 3 (L): H 9.040 9.040 8.325 0.715 RESID 4 (A): HA 3.930 3.930 4.096 -0.166 RESID 4 (A): H 8.790 8.790 8.254 0.536 RESID 5 (S): HA 3.900 3.900 4.596 -0.696 RESID 5 (S): H 7.830 7.830 7.965 -0.135 RESID 6 (T): HA 3.900 3.900 4.057 -0.157 RESID 6 (T): H 8.010 8.010 8.170 -0.160 RESID 7 (L): HA 4.030 4.030 4.639 -0.609 RESID 7 (L): H 7.600 7.600 7.768 -0.168 RESID 8 (T): HA 4.050 4.050 4.389 -0.339 RESID 8 (T): H 7.420 7.420 8.160 -0.740 RESID 9 (R): HA 4.040 4.040 4.554 -0.514 RESID 9 (R): H 7.650 7.650 7.898 -0.248 RESID 10 (W): HA 4.490 4.490 4.381 0.109 RESID 10 (W): H 7.940 7.940 7.873 0.067 RESID 11 (A): HA 3.950 3.950 3.572 0.378 RESID 11 (A): H 8.200 8.200 8.100 0.100 RESID 12 (H): HA 4.370 4.370 4.539 -0.169 RESID 12 (H): H 7.530 7.530 7.931 -0.401 RESID 13 (Y): HA 4.020 4.020 4.294 -0.274 RESID 13 (Y): H 8.020 8.020 7.963 0.057 RESID 14 (N): HA 4.250 4.250 4.367 -0.117 RESID 14 (N): H 8.180 8.180 7.752 0.428 RESID 15 (A): HA 4.000 4.000 3.926 0.074 RESID 15 (A): H 7.770 7.770 8.146 -0.376 RESID 16 (L): HA 4.110 4.110 4.314 -0.204 RESID 16 (L): H 7.830 7.830 7.280 0.550 RESID 17 (I): HA 3.860 3.860 3.982 -0.122 RESID 17 (I): H 7.520 7.520 7.079 0.441 RESID 18 (R): HA 4.060 4.060 4.347 -0.287 RESID 18 (R): H 7.640 7.640 7.684 -0.044 RESID 19 (A): HA 4.130 4.130 4.415 -0.285 RESID 19 (A): H 7.590 7.590 8.504 -0.914 N HA C CA CB H RESID 3 (L): ----- -0.353 ----- ----- ----- 0.715 RESID 4 (A): ----- -0.166 ----- ----- ----- 0.536 RESID 5 (S): ----- -0.696 ----- ----- ----- -0.135 RESID 6 (T): ----- -0.157 ----- ----- ----- -0.160 RESID 7 (L): ----- -0.609 ----- ----- ----- -0.168 RESID 8 (T): ----- -0.339 ----- ----- ----- -0.740 RESID 9 (R): ----- -0.514 ----- ----- ----- -0.248 RESID 10 (W): ----- 0.109 ----- ----- ----- 0.067 RESID 11 (A): ----- 0.378 ----- ----- ----- 0.100 RESID 12 (H): ----- -0.169 ----- ----- ----- -0.401 RESID 13 (Y): ----- -0.274 ----- ----- ----- 0.057 RESID 14 (N): ----- -0.117 ----- ----- ----- 0.428 RESID 15 (A): ----- 0.074 ----- ----- ----- -0.376 RESID 16 (L): ----- -0.204 ----- ----- ----- 0.550 RESID 17 (I): ----- -0.122 ----- ----- ----- 0.441 RESID 18 (R): ----- -0.287 ----- ----- ----- -0.044 RESID 19 (A): ----- -0.285 ----- ----- ----- -0.914 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 19 Average Difference: 0.182 +/- 0.278 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: 18 Average Difference: 0.019 +/- 0.441 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.230 -0.090 RESID 3 (L): HA 4.040 4.040 4.221 -0.181 RESID 3 (L): H 9.040 9.040 8.348 0.692 RESID 4 (A): HA 3.930 3.930 3.973 -0.043 RESID 4 (A): H 8.790 8.790 7.841 0.949 RESID 5 (S): HA 3.900 3.900 4.412 -0.512 RESID 5 (S): H 7.830 7.830 7.625 0.205 RESID 6 (T): HA 3.900 3.900 4.098 -0.198 RESID 6 (T): H 8.010 8.010 7.365 0.645 RESID 7 (L): HA 4.030 4.030 4.576 -0.546 RESID 7 (L): H 7.600 7.600 7.706 -0.106 RESID 8 (T): HA 4.050 4.050 4.260 -0.210 RESID 8 (T): H 7.420 7.420 8.088 -0.668 RESID 9 (R): HA 4.040 4.040 4.329 -0.288 RESID 9 (R): H 7.650 7.650 7.728 -0.078 RESID 10 (W): HA 4.490 4.490 4.283 0.207 RESID 10 (W): H 7.940 7.940 7.762 0.178 RESID 11 (A): HA 3.950 3.950 3.715 0.235 RESID 11 (A): H 8.200 8.200 8.100 0.100 RESID 12 (H): HA 4.370 4.370 4.678 -0.308 RESID 12 (H): H 7.530 7.530 8.138 -0.608 RESID 13 (Y): HA 4.020 4.020 4.518 -0.498 RESID 13 (Y): H 8.020 8.020 7.992 0.028 RESID 14 (N): HA 4.250 4.250 4.301 -0.051 RESID 14 (N): H 8.180 8.180 7.772 0.408 RESID 15 (A): HA 4.000 4.000 4.014 -0.014 RESID 15 (A): H 7.770 7.770 8.022 -0.252 RESID 16 (L): HA 4.110 4.110 4.385 -0.275 RESID 16 (L): H 7.830 7.830 7.947 -0.117 RESID 17 (I): HA 3.860 3.860 4.178 -0.318 RESID 17 (I): H 7.520 7.520 8.064 -0.544 RESID 18 (R): HA 4.060 4.060 4.360 -0.300 RESID 18 (R): H 7.640 7.640 7.637 0.003 RESID 19 (A): HA 4.130 4.130 4.457 -0.327 RESID 19 (A): H 7.590 7.590 8.993 -1.403 N HA C CA CB H RESID 3 (L): ----- -0.181 ----- ----- ----- 0.692 RESID 4 (A): ----- -0.043 ----- ----- ----- 0.949 RESID 5 (S): ----- -0.512 ----- ----- ----- 0.205 RESID 6 (T): ----- -0.198 ----- ----- ----- 0.645 RESID 7 (L): ----- -0.546 ----- ----- ----- -0.106 RESID 8 (T): ----- -0.210 ----- ----- ----- -0.668 RESID 9 (R): ----- -0.288 ----- ----- ----- -0.078 RESID 10 (W): ----- 0.207 ----- ----- ----- 0.178 RESID 11 (A): ----- 0.235 ----- ----- ----- 0.100 RESID 12 (H): ----- -0.308 ----- ----- ----- -0.608 RESID 13 (Y): ----- -0.498 ----- ----- ----- 0.028 RESID 14 (N): ----- -0.051 ----- ----- ----- 0.408 RESID 15 (A): ----- -0.014 ----- ----- ----- -0.252 RESID 16 (L): ----- -0.275 ----- ----- ----- -0.117 RESID 17 (I): ----- -0.318 ----- ----- ----- -0.544 RESID 18 (R): ----- -0.300 ----- ----- ----- 0.003 RESID 19 (A): ----- -0.327 ----- ----- ----- -1.403 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 19 Average Difference: 0.171 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 18 Average Difference: 0.037 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.368 -0.228 RESID 3 (L): HA 4.040 4.040 4.340 -0.300 RESID 3 (L): H 9.040 9.040 8.229 0.811 RESID 4 (A): HA 3.930 3.930 4.111 -0.181 RESID 4 (A): H 8.790 8.790 8.296 0.494 RESID 5 (S): HA 3.900 3.900 4.487 -0.587 RESID 5 (S): H 7.830 7.830 7.800 0.030 RESID 6 (T): HA 3.900 3.900 4.135 -0.235 RESID 6 (T): H 8.010 8.010 7.856 0.154 RESID 7 (L): HA 4.030 4.030 4.633 -0.603 RESID 7 (L): H 7.600 7.600 7.753 -0.153 RESID 8 (T): HA 4.050 4.050 4.314 -0.264 RESID 8 (T): H 7.420 7.420 8.288 -0.868 RESID 9 (R): HA 4.040 4.040 4.503 -0.463 RESID 9 (R): H 7.650 7.650 7.778 -0.128 RESID 10 (W): HA 4.490 4.490 4.554 -0.064 RESID 10 (W): H 7.940 7.940 7.963 -0.023 RESID 11 (A): HA 3.950 3.950 3.936 0.015 RESID 11 (A): H 8.200 8.200 8.092 0.108 RESID 12 (H): HA 4.370 4.370 4.530 -0.160 RESID 12 (H): H 7.530 7.530 7.888 -0.358 RESID 13 (Y): HA 4.020 4.020 4.543 -0.523 RESID 13 (Y): H 8.020 8.020 8.192 -0.172 RESID 14 (N): HA 4.250 4.250 4.319 -0.069 RESID 14 (N): H 8.180 8.180 7.732 0.448 RESID 15 (A): HA 4.000 4.000 3.995 0.005 RESID 15 (A): H 7.770 7.770 8.099 -0.329 RESID 16 (L): HA 4.110 4.110 4.388 -0.278 RESID 16 (L): H 7.830 7.830 7.635 0.195 RESID 17 (I): HA 3.860 3.860 4.041 -0.181 RESID 17 (I): H 7.520 7.520 7.990 -0.470 RESID 18 (R): HA 4.060 4.060 4.391 -0.331 RESID 18 (R): H 7.640 7.640 7.679 -0.039 RESID 19 (A): HA 4.130 4.130 4.501 -0.371 RESID 19 (A): H 7.590 7.590 8.455 -0.865 N HA C CA CB H RESID 3 (L): ----- -0.300 ----- ----- ----- 0.811 RESID 4 (A): ----- -0.181 ----- ----- ----- 0.494 RESID 5 (S): ----- -0.587 ----- ----- ----- 0.030 RESID 6 (T): ----- -0.235 ----- ----- ----- 0.154 RESID 7 (L): ----- -0.603 ----- ----- ----- -0.153 RESID 8 (T): ----- -0.264 ----- ----- ----- -0.868 RESID 9 (R): ----- -0.463 ----- ----- ----- -0.128 RESID 10 (W): ----- -0.064 ----- ----- ----- -0.023 RESID 11 (A): ----- 0.015 ----- ----- ----- 0.108 RESID 12 (H): ----- -0.160 ----- ----- ----- -0.358 RESID 13 (Y): ----- -0.523 ----- ----- ----- -0.172 RESID 14 (N): ----- -0.069 ----- ----- ----- 0.448 RESID 15 (A): ----- 0.005 ----- ----- ----- -0.329 RESID 16 (L): ----- -0.278 ----- ----- ----- 0.195 RESID 17 (I): ----- -0.181 ----- ----- ----- -0.470 RESID 18 (R): ----- -0.331 ----- ----- ----- -0.039 RESID 19 (A): ----- -0.371 ----- ----- ----- -0.865 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 19 Average Difference: 0.226 +/- 0.234 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: 0.426 ppm Count: 18 Average Difference: 0.077 +/- 0.431 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.204 -0.064 RESID 3 (L): HA 4.040 4.040 4.409 -0.369 RESID 3 (L): H 9.040 9.040 8.172 0.868 RESID 4 (A): HA 3.930 3.930 3.986 -0.056 RESID 4 (A): H 8.790 8.790 7.977 0.813 RESID 5 (S): HA 3.900 3.900 4.573 -0.673 RESID 5 (S): H 7.830 7.830 7.954 -0.124 RESID 6 (T): HA 3.900 3.900 4.025 -0.125 RESID 6 (T): H 8.010 8.010 8.324 -0.314 RESID 7 (L): HA 4.030 4.030 4.850 -0.820 RESID 7 (L): H 7.600 7.600 7.589 0.011 RESID 8 (T): HA 4.050 4.050 4.393 -0.343 RESID 8 (T): H 7.420 7.420 8.220 -0.800 RESID 9 (R): HA 4.040 4.040 4.503 -0.463 RESID 9 (R): H 7.650 7.650 7.803 -0.153 RESID 10 (W): HA 4.490 4.490 4.428 0.062 RESID 10 (W): H 7.940 7.940 7.932 0.008 RESID 11 (A): HA 3.950 3.950 3.944 0.006 RESID 11 (A): H 8.200 8.200 7.983 0.217 RESID 12 (H): HA 4.370 4.370 4.599 -0.229 RESID 12 (H): H 7.530 7.530 8.040 -0.510 RESID 13 (Y): HA 4.020 4.020 4.565 -0.545 RESID 13 (Y): H 8.020 8.020 8.110 -0.090 RESID 14 (N): HA 4.250 4.250 4.105 0.145 RESID 14 (N): H 8.180 8.180 7.747 0.433 RESID 15 (A): HA 4.000 4.000 3.913 0.087 RESID 15 (A): H 7.770 7.770 8.095 -0.325 RESID 16 (L): HA 4.110 4.110 4.274 -0.164 RESID 16 (L): H 7.830 7.830 7.327 0.503 RESID 17 (I): HA 3.860 3.860 4.030 -0.170 RESID 17 (I): H 7.520 7.520 7.233 0.287 RESID 18 (R): HA 4.060 4.060 4.431 -0.371 RESID 18 (R): H 7.640 7.640 7.530 0.110 RESID 19 (A): HA 4.130 4.130 4.524 -0.394 RESID 19 (A): H 7.590 7.590 8.426 -0.836 N HA C CA CB H RESID 3 (L): ----- -0.369 ----- ----- ----- 0.868 RESID 4 (A): ----- -0.056 ----- ----- ----- 0.813 RESID 5 (S): ----- -0.673 ----- ----- ----- -0.124 RESID 6 (T): ----- -0.125 ----- ----- ----- -0.314 RESID 7 (L): ----- -0.820 ----- ----- ----- 0.011 RESID 8 (T): ----- -0.343 ----- ----- ----- -0.800 RESID 9 (R): ----- -0.463 ----- ----- ----- -0.153 RESID 10 (W): ----- 0.062 ----- ----- ----- 0.008 RESID 11 (A): ----- 0.006 ----- ----- ----- 0.217 RESID 12 (H): ----- -0.229 ----- ----- ----- -0.510 RESID 13 (Y): ----- -0.545 ----- ----- ----- -0.090 RESID 14 (N): ----- 0.145 ----- ----- ----- 0.433 RESID 15 (A): ----- 0.087 ----- ----- ----- -0.325 RESID 16 (L): ----- -0.164 ----- ----- ----- 0.503 RESID 17 (I): ----- -0.170 ----- ----- ----- 0.287 RESID 18 (R): ----- -0.371 ----- ----- ----- 0.110 RESID 19 (A): ----- -0.394 ----- ----- ----- -0.836 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 19 Average Difference: 0.218 +/- 0.294 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: 0.462 ppm Count: 18 Average Difference: -0.002 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.180 -0.040 RESID 3 (L): HA 4.040 4.040 4.408 -0.368 RESID 3 (L): H 9.040 9.040 8.211 0.829 RESID 4 (A): HA 3.930 3.930 4.051 -0.121 RESID 4 (A): H 8.790 8.790 8.062 0.728 RESID 5 (S): HA 3.900 3.900 4.601 -0.701 RESID 5 (S): H 7.830 7.830 7.995 -0.165 RESID 6 (T): HA 3.900 3.900 4.061 -0.161 RESID 6 (T): H 8.010 8.010 8.202 -0.192 RESID 7 (L): HA 4.030 4.030 4.647 -0.617 RESID 7 (L): H 7.600 7.600 7.772 -0.172 RESID 8 (T): HA 4.050 4.050 4.421 -0.371 RESID 8 (T): H 7.420 7.420 8.379 -0.959 RESID 9 (R): HA 4.040 4.040 4.543 -0.503 RESID 9 (R): H 7.650 7.650 7.854 -0.204 RESID 10 (W): HA 4.490 4.490 4.396 0.094 RESID 10 (W): H 7.940 7.940 7.863 0.077 RESID 11 (A): HA 3.950 3.950 3.706 0.244 RESID 11 (A): H 8.200 8.200 8.271 -0.071 RESID 12 (H): HA 4.370 4.370 4.618 -0.248 RESID 12 (H): H 7.530 7.530 8.037 -0.507 RESID 13 (Y): HA 4.020 4.020 4.521 -0.501 RESID 13 (Y): H 8.020 8.020 8.012 0.008 RESID 14 (N): HA 4.250 4.250 4.383 -0.134 RESID 14 (N): H 8.180 8.180 7.767 0.413 RESID 15 (A): HA 4.000 4.000 4.003 -0.003 RESID 15 (A): H 7.770 7.770 8.136 -0.366 RESID 16 (L): HA 4.110 4.110 4.227 -0.117 RESID 16 (L): H 7.830 7.830 7.812 0.018 RESID 17 (I): HA 3.860 3.860 4.206 -0.346 RESID 17 (I): H 7.520 7.520 7.321 0.199 RESID 18 (R): HA 4.060 4.060 3.964 0.096 RESID 18 (R): H 7.640 7.640 7.715 -0.075 RESID 19 (A): HA 4.130 4.130 4.632 -0.502 RESID 19 (A): H 7.590 7.590 8.604 -1.014 N HA C CA CB H RESID 3 (L): ----- -0.368 ----- ----- ----- 0.829 RESID 4 (A): ----- -0.121 ----- ----- ----- 0.728 RESID 5 (S): ----- -0.701 ----- ----- ----- -0.165 RESID 6 (T): ----- -0.161 ----- ----- ----- -0.192 RESID 7 (L): ----- -0.617 ----- ----- ----- -0.172 RESID 8 (T): ----- -0.371 ----- ----- ----- -0.959 RESID 9 (R): ----- -0.503 ----- ----- ----- -0.204 RESID 10 (W): ----- 0.094 ----- ----- ----- 0.077 RESID 11 (A): ----- 0.244 ----- ----- ----- -0.071 RESID 12 (H): ----- -0.248 ----- ----- ----- -0.507 RESID 13 (Y): ----- -0.501 ----- ----- ----- 0.008 RESID 14 (N): ----- -0.134 ----- ----- ----- 0.413 RESID 15 (A): ----- -0.003 ----- ----- ----- -0.366 RESID 16 (L): ----- -0.117 ----- ----- ----- 0.018 RESID 17 (I): ----- -0.346 ----- ----- ----- 0.199 RESID 18 (R): ----- 0.096 ----- ----- ----- -0.075 RESID 19 (A): ----- -0.502 ----- ----- ----- -1.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 19 Average Difference: 0.210 +/- 0.290 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: 18 Average Difference: 0.083 +/- 0.473 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.479 -0.339 RESID 3 (L): HA 4.040 4.040 4.326 -0.286 RESID 3 (L): H 9.040 9.040 8.163 0.877 RESID 4 (A): HA 3.930 3.930 4.121 -0.191 RESID 4 (A): H 8.790 8.790 8.289 0.501 RESID 5 (S): HA 3.900 3.900 4.499 -0.599 RESID 5 (S): H 7.830 7.830 7.772 0.058 RESID 6 (T): HA 3.900 3.900 4.167 -0.267 RESID 6 (T): H 8.010 8.010 7.885 0.125 RESID 7 (L): HA 4.030 4.030 4.916 -0.886 RESID 7 (L): H 7.600 7.600 7.743 -0.143 RESID 8 (T): HA 4.050 4.050 4.420 -0.370 RESID 8 (T): H 7.420 7.420 8.251 -0.831 RESID 9 (R): HA 4.040 4.040 4.519 -0.479 RESID 9 (R): H 7.650 7.650 7.881 -0.231 RESID 10 (W): HA 4.490 4.490 4.433 0.057 RESID 10 (W): H 7.940 7.940 7.946 -0.006 RESID 11 (A): HA 3.950 3.950 3.628 0.322 RESID 11 (A): H 8.200 8.200 8.114 0.086 RESID 12 (H): HA 4.370 4.370 4.586 -0.216 RESID 12 (H): H 7.530 7.530 7.970 -0.440 RESID 13 (Y): HA 4.020 4.020 4.541 -0.521 RESID 13 (Y): H 8.020 8.020 8.012 0.008 RESID 14 (N): HA 4.250 4.250 4.376 -0.126 RESID 14 (N): H 8.180 8.180 7.845 0.335 RESID 15 (A): HA 4.000 4.000 3.906 0.094 RESID 15 (A): H 7.770 7.770 8.177 -0.407 RESID 16 (L): HA 4.110 4.110 4.460 -0.350 RESID 16 (L): H 7.830 7.830 7.392 0.438 RESID 17 (I): HA 3.860 3.860 3.959 -0.099 RESID 17 (I): H 7.520 7.520 7.407 0.113 RESID 18 (R): HA 4.060 4.060 4.067 -0.007 RESID 18 (R): H 7.640 7.640 8.019 -0.379 RESID 19 (A): HA 4.130 4.130 4.063 0.067 RESID 19 (A): H 7.590 7.590 8.059 -0.469 N HA C CA CB H RESID 3 (L): ----- -0.286 ----- ----- ----- 0.877 RESID 4 (A): ----- -0.191 ----- ----- ----- 0.501 RESID 5 (S): ----- -0.599 ----- ----- ----- 0.058 RESID 6 (T): ----- -0.267 ----- ----- ----- 0.125 RESID 7 (L): ----- -0.886 ----- ----- ----- -0.143 RESID 8 (T): ----- -0.370 ----- ----- ----- -0.831 RESID 9 (R): ----- -0.479 ----- ----- ----- -0.231 RESID 10 (W): ----- 0.057 ----- ----- ----- -0.006 RESID 11 (A): ----- 0.322 ----- ----- ----- 0.086 RESID 12 (H): ----- -0.216 ----- ----- ----- -0.440 RESID 13 (Y): ----- -0.521 ----- ----- ----- 0.008 RESID 14 (N): ----- -0.126 ----- ----- ----- 0.335 RESID 15 (A): ----- 0.094 ----- ----- ----- -0.407 RESID 16 (L): ----- -0.350 ----- ----- ----- 0.438 RESID 17 (I): ----- -0.099 ----- ----- ----- 0.113 RESID 18 (R): ----- -0.007 ----- ----- ----- -0.379 RESID 19 (A): ----- 0.067 ----- ----- ----- -0.469 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 19 Average Difference: 0.183 +/- 0.314 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: 18 Average Difference: 0.039 +/- 0.416 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.211 -0.071 RESID 3 (L): HA 4.040 4.040 4.313 -0.273 RESID 3 (L): H 9.040 9.040 8.218 0.822 RESID 4 (A): HA 3.930 3.930 4.104 -0.174 RESID 4 (A): H 8.790 8.790 8.274 0.516 RESID 5 (S): HA 3.900 3.900 4.437 -0.537 RESID 5 (S): H 7.830 7.830 7.827 0.003 RESID 6 (T): HA 3.900 3.900 4.116 -0.216 RESID 6 (T): H 8.010 8.010 7.793 0.217 RESID 7 (L): HA 4.030 4.030 4.778 -0.748 RESID 7 (L): H 7.600 7.600 7.654 -0.054 RESID 8 (T): HA 4.050 4.050 4.447 -0.397 RESID 8 (T): H 7.420 7.420 8.250 -0.830 RESID 9 (R): HA 4.040 4.040 4.593 -0.553 RESID 9 (R): H 7.650 7.650 7.829 -0.179 RESID 10 (W): HA 4.490 4.490 4.295 0.195 RESID 10 (W): H 7.940 7.940 7.974 -0.034 RESID 11 (A): HA 3.950 3.950 3.724 0.226 RESID 11 (A): H 8.200 8.200 7.952 0.248 RESID 12 (H): HA 4.370 4.370 4.617 -0.247 RESID 12 (H): H 7.530 7.530 8.101 -0.571 RESID 13 (Y): HA 4.020 4.020 4.525 -0.505 RESID 13 (Y): H 8.020 8.020 8.022 -0.002 RESID 14 (N): HA 4.250 4.250 4.438 -0.188 RESID 14 (N): H 8.180 8.180 7.614 0.566 RESID 15 (A): HA 4.000 4.000 4.011 -0.011 RESID 15 (A): H 7.770 7.770 8.156 -0.386 RESID 16 (L): HA 4.110 4.110 4.345 -0.235 RESID 16 (L): H 7.830 7.830 7.676 0.154 RESID 17 (I): HA 3.860 3.860 4.158 -0.298 RESID 17 (I): H 7.520 7.520 7.353 0.167 RESID 18 (R): HA 4.060 4.060 3.963 0.097 RESID 18 (R): H 7.640 7.640 7.786 -0.146 RESID 19 (A): HA 4.130 4.130 4.306 -0.176 RESID 19 (A): H 7.590 7.590 8.251 -0.661 N HA C CA CB H RESID 3 (L): ----- -0.273 ----- ----- ----- 0.822 RESID 4 (A): ----- -0.174 ----- ----- ----- 0.516 RESID 5 (S): ----- -0.537 ----- ----- ----- 0.003 RESID 6 (T): ----- -0.216 ----- ----- ----- 0.217 RESID 7 (L): ----- -0.748 ----- ----- ----- -0.054 RESID 8 (T): ----- -0.397 ----- ----- ----- -0.830 RESID 9 (R): ----- -0.553 ----- ----- ----- -0.179 RESID 10 (W): ----- 0.195 ----- ----- ----- -0.034 RESID 11 (A): ----- 0.226 ----- ----- ----- 0.248 RESID 12 (H): ----- -0.247 ----- ----- ----- -0.571 RESID 13 (Y): ----- -0.505 ----- ----- ----- -0.002 RESID 14 (N): ----- -0.188 ----- ----- ----- 0.566 RESID 15 (A): ----- -0.011 ----- ----- ----- -0.386 RESID 16 (L): ----- -0.235 ----- ----- ----- 0.154 RESID 17 (I): ----- -0.298 ----- ----- ----- 0.167 RESID 18 (R): ----- 0.097 ----- ----- ----- -0.146 RESID 19 (A): ----- -0.176 ----- ----- ----- -0.661 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 19 Average Difference: 0.188 +/- 0.298 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: 0.414 ppm Count: 18 Average Difference: 0.013 +/- 0.426 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.044 0.096 RESID 3 (L): HA 4.040 4.040 4.401 -0.361 RESID 3 (L): H 9.040 9.040 8.109 0.931 RESID 4 (A): HA 3.930 3.930 4.120 -0.190 RESID 4 (A): H 8.790 8.790 8.295 0.495 RESID 5 (S): HA 3.900 3.900 4.594 -0.694 RESID 5 (S): H 7.830 7.830 7.980 -0.150 RESID 6 (T): HA 3.900 3.900 4.118 -0.218 RESID 6 (T): H 8.010 8.010 8.273 -0.263 RESID 7 (L): HA 4.030 4.030 4.915 -0.885 RESID 7 (L): H 7.600 7.600 7.739 -0.139 RESID 8 (T): HA 4.050 4.050 4.395 -0.345 RESID 8 (T): H 7.420 7.420 8.199 -0.779 RESID 9 (R): HA 4.040 4.040 4.645 -0.605 RESID 9 (R): H 7.650 7.650 7.875 -0.225 RESID 10 (W): HA 4.490 4.490 4.543 -0.053 RESID 10 (W): H 7.940 7.940 7.957 -0.017 RESID 11 (A): HA 3.950 3.950 3.547 0.403 RESID 11 (A): H 8.200 8.200 8.100 0.100 RESID 12 (H): HA 4.370 4.370 4.523 -0.153 RESID 12 (H): H 7.530 7.530 7.865 -0.335 RESID 13 (Y): HA 4.020 4.020 4.247 -0.227 RESID 13 (Y): H 8.020 8.020 7.941 0.079 RESID 14 (N): HA 4.250 4.250 4.464 -0.214 RESID 14 (N): H 8.180 8.180 8.009 0.171 RESID 15 (A): HA 4.000 4.000 3.960 0.040 RESID 15 (A): H 7.770 7.770 8.206 -0.436 RESID 16 (L): HA 4.110 4.110 4.248 -0.138 RESID 16 (L): H 7.830 7.830 7.449 0.381 RESID 17 (I): HA 3.860 3.860 4.013 -0.153 RESID 17 (I): H 7.520 7.520 7.514 0.006 RESID 18 (R): HA 4.060 4.060 3.765 0.295 RESID 18 (R): H 7.640 7.640 8.439 -0.799 RESID 19 (A): HA 4.130 4.130 4.444 -0.314 RESID 19 (A): H 7.590 7.590 8.182 -0.592 N HA C CA CB H RESID 3 (L): ----- -0.361 ----- ----- ----- 0.931 RESID 4 (A): ----- -0.190 ----- ----- ----- 0.495 RESID 5 (S): ----- -0.694 ----- ----- ----- -0.150 RESID 6 (T): ----- -0.218 ----- ----- ----- -0.263 RESID 7 (L): ----- -0.885 ----- ----- ----- -0.139 RESID 8 (T): ----- -0.345 ----- ----- ----- -0.779 RESID 9 (R): ----- -0.605 ----- ----- ----- -0.225 RESID 10 (W): ----- -0.053 ----- ----- ----- -0.017 RESID 11 (A): ----- 0.403 ----- ----- ----- 0.100 RESID 12 (H): ----- -0.153 ----- ----- ----- -0.335 RESID 13 (Y): ----- -0.227 ----- ----- ----- 0.079 RESID 14 (N): ----- -0.214 ----- ----- ----- 0.171 RESID 15 (A): ----- 0.040 ----- ----- ----- -0.436 RESID 16 (L): ----- -0.138 ----- ----- ----- 0.381 RESID 17 (I): ----- -0.153 ----- ----- ----- 0.006 RESID 18 (R): ----- 0.295 ----- ----- ----- -0.799 RESID 19 (A): ----- -0.314 ----- ----- ----- -0.592 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 19 Average Difference: 0.193 +/- 0.321 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: 0.433 ppm Count: 18 Average Difference: 0.082 +/- 0.437 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.218 -0.078 RESID 3 (L): HA 4.040 4.040 4.388 -0.348 RESID 3 (L): H 9.040 9.040 8.325 0.715 RESID 4 (A): HA 3.930 3.930 4.114 -0.184 RESID 4 (A): H 8.790 8.790 8.293 0.497 RESID 5 (S): HA 3.900 3.900 4.638 -0.738 RESID 5 (S): H 7.830 7.830 8.068 -0.238 RESID 6 (T): HA 3.900 3.900 4.073 -0.173 RESID 6 (T): H 8.010 8.010 8.248 -0.238 RESID 7 (L): HA 4.030 4.030 4.595 -0.565 RESID 7 (L): H 7.600 7.600 7.671 -0.071 RESID 8 (T): HA 4.050 4.050 4.480 -0.430 RESID 8 (T): H 7.420 7.420 8.149 -0.729 RESID 9 (R): HA 4.040 4.040 4.492 -0.452 RESID 9 (R): H 7.650 7.650 7.922 -0.272 RESID 10 (W): HA 4.490 4.490 4.632 -0.142 RESID 10 (W): H 7.940 7.940 7.950 -0.010 RESID 11 (A): HA 3.950 3.950 3.648 0.302 RESID 11 (A): H 8.200 8.200 8.107 0.093 RESID 12 (H): HA 4.370 4.370 4.571 -0.201 RESID 12 (H): H 7.530 7.530 7.907 -0.377 RESID 13 (Y): HA 4.020 4.020 4.577 -0.557 RESID 13 (Y): H 8.020 8.020 8.023 -0.003 RESID 14 (N): HA 4.250 4.250 4.306 -0.056 RESID 14 (N): H 8.180 8.180 7.587 0.593 RESID 15 (A): HA 4.000 4.000 3.978 0.022 RESID 15 (A): H 7.770 7.770 8.073 -0.303 RESID 16 (L): HA 4.110 4.110 4.355 -0.245 RESID 16 (L): H 7.830 7.830 7.707 0.123 RESID 17 (I): HA 3.860 3.860 4.169 -0.309 RESID 17 (I): H 7.520 7.520 7.210 0.310 RESID 18 (R): HA 4.060 4.060 4.561 -0.501 RESID 18 (R): H 7.640 7.640 7.757 -0.117 RESID 19 (A): HA 4.130 4.130 4.354 -0.224 RESID 19 (A): H 7.590 7.590 8.442 -0.852 N HA C CA CB H RESID 3 (L): ----- -0.348 ----- ----- ----- 0.715 RESID 4 (A): ----- -0.184 ----- ----- ----- 0.497 RESID 5 (S): ----- -0.738 ----- ----- ----- -0.238 RESID 6 (T): ----- -0.173 ----- ----- ----- -0.238 RESID 7 (L): ----- -0.565 ----- ----- ----- -0.071 RESID 8 (T): ----- -0.430 ----- ----- ----- -0.729 RESID 9 (R): ----- -0.452 ----- ----- ----- -0.272 RESID 10 (W): ----- -0.142 ----- ----- ----- -0.010 RESID 11 (A): ----- 0.302 ----- ----- ----- 0.093 RESID 12 (H): ----- -0.201 ----- ----- ----- -0.377 RESID 13 (Y): ----- -0.557 ----- ----- ----- -0.003 RESID 14 (N): ----- -0.056 ----- ----- ----- 0.593 RESID 15 (A): ----- 0.022 ----- ----- ----- -0.303 RESID 16 (L): ----- -0.245 ----- ----- ----- 0.123 RESID 17 (I): ----- -0.309 ----- ----- ----- 0.310 RESID 18 (R): ----- -0.501 ----- ----- ----- -0.117 RESID 19 (A): ----- -0.224 ----- ----- ----- -0.852 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 19 Average Difference: 0.240 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 18 Average Difference: 0.053 +/- 0.412 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.357 -0.217 RESID 3 (L): HA 4.040 4.040 4.339 -0.299 RESID 3 (L): H 9.040 9.040 8.251 0.789 RESID 4 (A): HA 3.930 3.930 4.123 -0.193 RESID 4 (A): H 8.790 8.790 8.275 0.515 RESID 5 (S): HA 3.900 3.900 4.475 -0.575 RESID 5 (S): H 7.830 7.830 7.987 -0.157 RESID 6 (T): HA 3.900 3.900 4.218 -0.318 RESID 6 (T): H 8.010 8.010 7.456 0.554 RESID 7 (L): HA 4.030 4.030 4.919 -0.889 RESID 7 (L): H 7.600 7.600 7.697 -0.097 RESID 8 (T): HA 4.050 4.050 4.442 -0.392 RESID 8 (T): H 7.420 7.420 8.216 -0.796 RESID 9 (R): HA 4.040 4.040 4.594 -0.554 RESID 9 (R): H 7.650 7.650 7.879 -0.229 RESID 10 (W): HA 4.490 4.490 4.627 -0.137 RESID 10 (W): H 7.940 7.940 8.014 -0.074 RESID 11 (A): HA 3.950 3.950 3.851 0.099 RESID 11 (A): H 8.200 8.200 7.726 0.474 RESID 12 (H): HA 4.370 4.370 4.513 -0.143 RESID 12 (H): H 7.530 7.530 7.854 -0.324 RESID 13 (Y): HA 4.020 4.020 4.529 -0.509 RESID 13 (Y): H 8.020 8.020 8.176 -0.156 RESID 14 (N): HA 4.250 4.250 4.396 -0.146 RESID 14 (N): H 8.180 8.180 7.671 0.509 RESID 15 (A): HA 4.000 4.000 3.974 0.026 RESID 15 (A): H 7.770 7.770 8.109 -0.339 RESID 16 (L): HA 4.110 4.110 4.314 -0.204 RESID 16 (L): H 7.830 7.830 7.689 0.141 RESID 17 (I): HA 3.860 3.860 3.997 -0.137 RESID 17 (I): H 7.520 7.520 7.296 0.224 RESID 18 (R): HA 4.060 4.060 3.921 0.139 RESID 18 (R): H 7.640 7.640 7.644 -0.004 RESID 19 (A): HA 4.130 4.130 4.125 0.005 RESID 19 (A): H 7.590 7.590 8.678 -1.088 N HA C CA CB H RESID 3 (L): ----- -0.299 ----- ----- ----- 0.789 RESID 4 (A): ----- -0.193 ----- ----- ----- 0.515 RESID 5 (S): ----- -0.575 ----- ----- ----- -0.157 RESID 6 (T): ----- -0.318 ----- ----- ----- 0.554 RESID 7 (L): ----- -0.889 ----- ----- ----- -0.097 RESID 8 (T): ----- -0.392 ----- ----- ----- -0.796 RESID 9 (R): ----- -0.554 ----- ----- ----- -0.229 RESID 10 (W): ----- -0.137 ----- ----- ----- -0.074 RESID 11 (A): ----- 0.099 ----- ----- ----- 0.474 RESID 12 (H): ----- -0.143 ----- ----- ----- -0.324 RESID 13 (Y): ----- -0.509 ----- ----- ----- -0.156 RESID 14 (N): ----- -0.146 ----- ----- ----- 0.509 RESID 15 (A): ----- 0.026 ----- ----- ----- -0.339 RESID 16 (L): ----- -0.204 ----- ----- ----- 0.141 RESID 17 (I): ----- -0.137 ----- ----- ----- 0.224 RESID 18 (R): ----- 0.139 ----- ----- ----- -0.004 RESID 19 (A): ----- 0.005 ----- ----- ----- -1.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 19 Average Difference: 0.202 +/- 0.297 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: 0.468 ppm Count: 18 Average Difference: 0.015 +/- 0.482 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.442 -0.302 RESID 3 (L): HA 4.040 4.040 4.313 -0.273 RESID 3 (L): H 9.040 9.040 8.212 0.828 RESID 4 (A): HA 3.930 3.930 4.120 -0.190 RESID 4 (A): H 8.790 8.790 8.290 0.500 RESID 5 (S): HA 3.900 3.900 4.525 -0.625 RESID 5 (S): H 7.830 7.830 7.921 -0.091 RESID 6 (T): HA 3.900 3.900 4.192 -0.292 RESID 6 (T): H 8.010 8.010 7.450 0.560 RESID 7 (L): HA 4.030 4.030 4.991 -0.961 RESID 7 (L): H 7.600 7.600 7.634 -0.034 RESID 8 (T): HA 4.050 4.050 4.450 -0.400 RESID 8 (T): H 7.420 7.420 8.121 -0.701 RESID 9 (R): HA 4.040 4.040 4.588 -0.548 RESID 9 (R): H 7.650 7.650 7.904 -0.254 RESID 10 (W): HA 4.490 4.490 4.453 0.037 RESID 10 (W): H 7.940 7.940 7.935 0.005 RESID 11 (A): HA 3.950 3.950 3.591 0.359 RESID 11 (A): H 8.200 8.200 7.825 0.375 RESID 12 (H): HA 4.370 4.370 4.512 -0.142 RESID 12 (H): H 7.530 7.530 7.902 -0.372 RESID 13 (Y): HA 4.020 4.020 4.289 -0.269 RESID 13 (Y): H 8.020 8.020 7.962 0.058 RESID 14 (N): HA 4.250 4.250 4.316 -0.066 RESID 14 (N): H 8.180 8.180 7.742 0.438 RESID 15 (A): HA 4.000 4.000 3.927 0.073 RESID 15 (A): H 7.770 7.770 8.092 -0.322 RESID 16 (L): HA 4.110 4.110 4.212 -0.102 RESID 16 (L): H 7.830 7.830 7.446 0.384 RESID 17 (I): HA 3.860 3.860 3.913 -0.053 RESID 17 (I): H 7.520 7.520 7.224 0.296 RESID 18 (R): HA 4.060 4.060 4.218 -0.158 RESID 18 (R): H 7.640 7.640 7.695 -0.055 RESID 19 (A): HA 4.130 4.130 4.185 -0.055 RESID 19 (A): H 7.590 7.590 8.630 -1.040 N HA C CA CB H RESID 3 (L): ----- -0.273 ----- ----- ----- 0.828 RESID 4 (A): ----- -0.190 ----- ----- ----- 0.500 RESID 5 (S): ----- -0.625 ----- ----- ----- -0.091 RESID 6 (T): ----- -0.292 ----- ----- ----- 0.560 RESID 7 (L): ----- -0.961 ----- ----- ----- -0.034 RESID 8 (T): ----- -0.400 ----- ----- ----- -0.701 RESID 9 (R): ----- -0.548 ----- ----- ----- -0.254 RESID 10 (W): ----- 0.037 ----- ----- ----- 0.005 RESID 11 (A): ----- 0.359 ----- ----- ----- 0.375 RESID 12 (H): ----- -0.142 ----- ----- ----- -0.372 RESID 13 (Y): ----- -0.269 ----- ----- ----- 0.058 RESID 14 (N): ----- -0.066 ----- ----- ----- 0.438 RESID 15 (A): ----- 0.073 ----- ----- ----- -0.322 RESID 16 (L): ----- -0.102 ----- ----- ----- 0.384 RESID 17 (I): ----- -0.053 ----- ----- ----- 0.296 RESID 18 (R): ----- -0.158 ----- ----- ----- -0.055 RESID 19 (A): ----- -0.055 ----- ----- ----- -1.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 19 Average Difference: 0.166 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 18 Average Difference: -0.015 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.185 -0.045 RESID 3 (L): HA 4.040 4.040 4.339 -0.299 RESID 3 (L): H 9.040 9.040 8.069 0.971 RESID 4 (A): HA 3.930 3.930 4.074 -0.144 RESID 4 (A): H 8.790 8.790 8.322 0.468 RESID 5 (S): HA 3.900 3.900 4.542 -0.642 RESID 5 (S): H 7.830 7.830 7.726 0.104 RESID 6 (T): HA 3.900 3.900 4.124 -0.224 RESID 6 (T): H 8.010 8.010 8.292 -0.282 RESID 7 (L): HA 4.030 4.030 4.664 -0.634 RESID 7 (L): H 7.600 7.600 7.912 -0.312 RESID 8 (T): HA 4.050 4.050 4.428 -0.378 RESID 8 (T): H 7.420 7.420 8.228 -0.808 RESID 9 (R): HA 4.040 4.040 4.640 -0.600 RESID 9 (R): H 7.650 7.650 7.902 -0.252 RESID 10 (W): HA 4.490 4.490 4.492 -0.002 RESID 10 (W): H 7.940 7.940 7.987 -0.047 RESID 11 (A): HA 3.950 3.950 3.672 0.278 RESID 11 (A): H 8.200 8.200 8.252 -0.052 RESID 12 (H): HA 4.370 4.370 4.509 -0.139 RESID 12 (H): H 7.530 7.530 8.063 -0.533 RESID 13 (Y): HA 4.020 4.020 4.241 -0.221 RESID 13 (Y): H 8.020 8.020 7.958 0.062 RESID 14 (N): HA 4.250 4.250 4.407 -0.157 RESID 14 (N): H 8.180 8.180 7.744 0.436 RESID 15 (A): HA 4.000 4.000 3.895 0.105 RESID 15 (A): H 7.770 7.770 8.039 -0.269 RESID 16 (L): HA 4.110 4.110 4.324 -0.214 RESID 16 (L): H 7.830 7.830 7.527 0.303 RESID 17 (I): HA 3.860 3.860 3.955 -0.095 RESID 17 (I): H 7.520 7.520 7.243 0.277 RESID 18 (R): HA 4.060 4.060 3.812 0.248 RESID 18 (R): H 7.640 7.640 8.236 -0.596 RESID 19 (A): HA 4.130 4.130 4.087 0.043 RESID 19 (A): H 7.590 7.590 7.937 -0.347 N HA C CA CB H RESID 3 (L): ----- -0.299 ----- ----- ----- 0.971 RESID 4 (A): ----- -0.144 ----- ----- ----- 0.468 RESID 5 (S): ----- -0.642 ----- ----- ----- 0.104 RESID 6 (T): ----- -0.224 ----- ----- ----- -0.282 RESID 7 (L): ----- -0.634 ----- ----- ----- -0.312 RESID 8 (T): ----- -0.378 ----- ----- ----- -0.808 RESID 9 (R): ----- -0.600 ----- ----- ----- -0.252 RESID 10 (W): ----- -0.002 ----- ----- ----- -0.047 RESID 11 (A): ----- 0.278 ----- ----- ----- -0.052 RESID 12 (H): ----- -0.139 ----- ----- ----- -0.533 RESID 13 (Y): ----- -0.221 ----- ----- ----- 0.062 RESID 14 (N): ----- -0.157 ----- ----- ----- 0.436 RESID 15 (A): ----- 0.105 ----- ----- ----- -0.269 RESID 16 (L): ----- -0.214 ----- ----- ----- 0.303 RESID 17 (I): ----- -0.095 ----- ----- ----- 0.277 RESID 18 (R): ----- 0.248 ----- ----- ----- -0.596 RESID 19 (A): ----- 0.043 ----- ----- ----- -0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 19 Average Difference: 0.131 +/- 0.303 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: 0.426 ppm Count: 18 Average Difference: 0.051 +/- 0.435 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.205 -0.065 RESID 3 (L): HA 4.040 4.040 4.324 -0.284 RESID 3 (L): H 9.040 9.040 8.233 0.807 RESID 4 (A): HA 3.930 3.930 4.088 -0.158 RESID 4 (A): H 8.790 8.790 8.297 0.493 RESID 5 (S): HA 3.900 3.900 4.456 -0.556 RESID 5 (S): H 7.830 7.830 7.868 -0.038 RESID 6 (T): HA 3.900 3.900 4.206 -0.306 RESID 6 (T): H 8.010 8.010 7.439 0.571 RESID 7 (L): HA 4.030 4.030 4.907 -0.877 RESID 7 (L): H 7.600 7.600 7.723 -0.123 RESID 8 (T): HA 4.050 4.050 4.342 -0.292 RESID 8 (T): H 7.420 7.420 8.165 -0.745 RESID 9 (R): HA 4.040 4.040 4.467 -0.427 RESID 9 (R): H 7.650 7.650 7.884 -0.234 RESID 10 (W): HA 4.490 4.490 4.559 -0.069 RESID 10 (W): H 7.940 7.940 8.013 -0.073 RESID 11 (A): HA 3.950 3.950 3.677 0.273 RESID 11 (A): H 8.200 8.200 7.893 0.307 RESID 12 (H): HA 4.370 4.370 4.444 -0.074 RESID 12 (H): H 7.530 7.530 8.311 -0.781 RESID 13 (Y): HA 4.020 4.020 4.183 -0.163 RESID 13 (Y): H 8.020 8.020 7.756 0.264 RESID 14 (N): HA 4.250 4.250 4.495 -0.245 RESID 14 (N): H 8.180 8.180 7.458 0.722 RESID 15 (A): HA 4.000 4.000 3.972 0.028 RESID 15 (A): H 7.770 7.770 8.199 -0.429 RESID 16 (L): HA 4.110 4.110 4.279 -0.169 RESID 16 (L): H 7.830 7.830 7.293 0.537 RESID 17 (I): HA 3.860 3.860 3.969 -0.109 RESID 17 (I): H 7.520 7.520 7.424 0.096 RESID 18 (R): HA 4.060 4.060 3.939 0.121 RESID 18 (R): H 7.640 7.640 7.557 0.083 RESID 19 (A): HA 4.130 4.130 4.418 -0.288 RESID 19 (A): H 7.590 7.590 7.707 -0.117 N HA C CA CB H RESID 3 (L): ----- -0.284 ----- ----- ----- 0.807 RESID 4 (A): ----- -0.158 ----- ----- ----- 0.493 RESID 5 (S): ----- -0.556 ----- ----- ----- -0.038 RESID 6 (T): ----- -0.306 ----- ----- ----- 0.571 RESID 7 (L): ----- -0.877 ----- ----- ----- -0.123 RESID 8 (T): ----- -0.292 ----- ----- ----- -0.745 RESID 9 (R): ----- -0.427 ----- ----- ----- -0.234 RESID 10 (W): ----- -0.069 ----- ----- ----- -0.073 RESID 11 (A): ----- 0.273 ----- ----- ----- 0.307 RESID 12 (H): ----- -0.074 ----- ----- ----- -0.781 RESID 13 (Y): ----- -0.163 ----- ----- ----- 0.264 RESID 14 (N): ----- -0.245 ----- ----- ----- 0.722 RESID 15 (A): ----- 0.028 ----- ----- ----- -0.429 RESID 16 (L): ----- -0.169 ----- ----- ----- 0.537 RESID 17 (I): ----- -0.109 ----- ----- ----- 0.096 RESID 18 (R): ----- 0.121 ----- ----- ----- 0.083 RESID 19 (A): ----- -0.288 ----- ----- ----- -0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 19 Average Difference: 0.171 +/- 0.282 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: 18 Average Difference: -0.071 +/- 0.458 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.263 -0.123 RESID 3 (L): HA 4.040 4.040 4.315 -0.275 RESID 3 (L): H 9.040 9.040 8.230 0.810 RESID 4 (A): HA 3.930 3.930 4.064 -0.134 RESID 4 (A): H 8.790 8.790 8.284 0.506 RESID 5 (S): HA 3.900 3.900 4.401 -0.501 RESID 5 (S): H 7.830 7.830 7.771 0.059 RESID 6 (T): HA 3.900 3.900 4.111 -0.211 RESID 6 (T): H 8.010 8.010 7.724 0.286 RESID 7 (L): HA 4.030 4.030 4.605 -0.575 RESID 7 (L): H 7.600 7.600 7.771 -0.171 RESID 8 (T): HA 4.050 4.050 4.403 -0.353 RESID 8 (T): H 7.420 7.420 8.328 -0.908 RESID 9 (R): HA 4.040 4.040 4.567 -0.527 RESID 9 (R): H 7.650 7.650 7.879 -0.229 RESID 10 (W): HA 4.490 4.490 4.417 0.073 RESID 10 (W): H 7.940 7.940 7.907 0.033 RESID 11 (A): HA 3.950 3.950 3.655 0.295 RESID 11 (A): H 8.200 8.200 8.271 -0.071 RESID 12 (H): HA 4.370 4.370 4.583 -0.213 RESID 12 (H): H 7.530 7.530 8.009 -0.479 RESID 13 (Y): HA 4.020 4.020 4.473 -0.453 RESID 13 (Y): H 8.020 8.020 8.052 -0.032 RESID 14 (N): HA 4.250 4.250 4.461 -0.211 RESID 14 (N): H 8.180 8.180 7.656 0.524 RESID 15 (A): HA 4.000 4.000 3.919 0.081 RESID 15 (A): H 7.770 7.770 8.119 -0.349 RESID 16 (L): HA 4.110 4.110 4.359 -0.249 RESID 16 (L): H 7.830 7.830 7.519 0.311 RESID 17 (I): HA 3.860 3.860 3.960 -0.100 RESID 17 (I): H 7.520 7.520 7.339 0.181 RESID 18 (R): HA 4.060 4.060 3.813 0.247 RESID 18 (R): H 7.640 7.640 7.887 -0.247 RESID 19 (A): HA 4.130 4.130 4.134 -0.004 RESID 19 (A): H 7.590 7.590 8.079 -0.489 N HA C CA CB H RESID 3 (L): ----- -0.275 ----- ----- ----- 0.810 RESID 4 (A): ----- -0.134 ----- ----- ----- 0.506 RESID 5 (S): ----- -0.501 ----- ----- ----- 0.059 RESID 6 (T): ----- -0.211 ----- ----- ----- 0.286 RESID 7 (L): ----- -0.575 ----- ----- ----- -0.171 RESID 8 (T): ----- -0.353 ----- ----- ----- -0.908 RESID 9 (R): ----- -0.527 ----- ----- ----- -0.229 RESID 10 (W): ----- 0.073 ----- ----- ----- 0.033 RESID 11 (A): ----- 0.295 ----- ----- ----- -0.071 RESID 12 (H): ----- -0.213 ----- ----- ----- -0.479 RESID 13 (Y): ----- -0.453 ----- ----- ----- -0.032 RESID 14 (N): ----- -0.211 ----- ----- ----- 0.524 RESID 15 (A): ----- 0.081 ----- ----- ----- -0.349 RESID 16 (L): ----- -0.249 ----- ----- ----- 0.311 RESID 17 (I): ----- -0.100 ----- ----- ----- 0.181 RESID 18 (R): ----- 0.247 ----- ----- ----- -0.247 RESID 19 (A): ----- -0.004 ----- ----- ----- -0.489 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 19 Average Difference: 0.147 +/- 0.274 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: 0.407 ppm Count: 18 Average Difference: 0.022 +/- 0.418 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.229 -0.089 RESID 3 (L): HA 4.040 4.040 4.370 -0.330 RESID 3 (L): H 9.040 9.040 8.286 0.754 RESID 4 (A): HA 3.930 3.930 4.008 -0.078 RESID 4 (A): H 8.790 8.790 7.914 0.876 RESID 5 (S): HA 3.900 3.900 4.480 -0.580 RESID 5 (S): H 7.830 7.830 7.945 -0.115 RESID 6 (T): HA 3.900 3.900 4.020 -0.120 RESID 6 (T): H 8.010 8.010 7.853 0.157 RESID 7 (L): HA 4.030 4.030 4.598 -0.568 RESID 7 (L): H 7.600 7.600 7.597 0.003 RESID 8 (T): HA 4.050 4.050 4.169 -0.119 RESID 8 (T): H 7.420 7.420 8.138 -0.718 RESID 9 (R): HA 4.040 4.040 4.635 -0.595 RESID 9 (R): H 7.650 7.650 7.751 -0.101 RESID 10 (W): HA 4.490 4.490 4.355 0.135 RESID 10 (W): H 7.940 7.940 7.868 0.072 RESID 11 (A): HA 3.950 3.950 3.536 0.414 RESID 11 (A): H 8.200 8.200 7.423 0.777 RESID 12 (H): HA 4.370 4.370 4.731 -0.361 RESID 12 (H): H 7.530 7.530 7.830 -0.300 RESID 13 (Y): HA 4.020 4.020 4.504 -0.484 RESID 13 (Y): H 8.020 8.020 8.075 -0.055 RESID 14 (N): HA 4.250 4.250 4.228 0.022 RESID 14 (N): H 8.180 8.180 7.747 0.433 RESID 15 (A): HA 4.000 4.000 3.986 0.014 RESID 15 (A): H 7.770 7.770 8.096 -0.326 RESID 16 (L): HA 4.110 4.110 4.381 -0.271 RESID 16 (L): H 7.830 7.830 7.611 0.219 RESID 17 (I): HA 3.860 3.860 4.130 -0.270 RESID 17 (I): H 7.520 7.520 7.209 0.311 RESID 18 (R): HA 4.060 4.060 4.191 -0.131 RESID 18 (R): H 7.640 7.640 7.639 0.001 RESID 19 (A): HA 4.130 4.130 4.148 -0.018 RESID 19 (A): H 7.590 7.590 8.482 -0.892 N HA C CA CB H RESID 3 (L): ----- -0.330 ----- ----- ----- 0.754 RESID 4 (A): ----- -0.078 ----- ----- ----- 0.876 RESID 5 (S): ----- -0.580 ----- ----- ----- -0.115 RESID 6 (T): ----- -0.120 ----- ----- ----- 0.157 RESID 7 (L): ----- -0.568 ----- ----- ----- 0.003 RESID 8 (T): ----- -0.119 ----- ----- ----- -0.718 RESID 9 (R): ----- -0.595 ----- ----- ----- -0.101 RESID 10 (W): ----- 0.135 ----- ----- ----- 0.072 RESID 11 (A): ----- 0.414 ----- ----- ----- 0.777 RESID 12 (H): ----- -0.361 ----- ----- ----- -0.300 RESID 13 (Y): ----- -0.484 ----- ----- ----- -0.055 RESID 14 (N): ----- 0.022 ----- ----- ----- 0.433 RESID 15 (A): ----- 0.014 ----- ----- ----- -0.326 RESID 16 (L): ----- -0.271 ----- ----- ----- 0.219 RESID 17 (I): ----- -0.270 ----- ----- ----- 0.311 RESID 18 (R): ----- -0.131 ----- ----- ----- 0.001 RESID 19 (A): ----- -0.018 ----- ----- ----- -0.892 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 19 Average Difference: 0.153 +/- 0.297 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: 0.462 ppm Count: 18 Average Difference: -0.056 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.521 -0.381 RESID 3 (L): HA 4.040 4.040 4.341 -0.301 RESID 3 (L): H 9.040 9.040 8.231 0.809 RESID 4 (A): HA 3.930 3.930 4.118 -0.188 RESID 4 (A): H 8.790 8.790 8.281 0.509 RESID 5 (S): HA 3.900 3.900 4.529 -0.629 RESID 5 (S): H 7.830 7.830 7.952 -0.122 RESID 6 (T): HA 3.900 3.900 4.165 -0.265 RESID 6 (T): H 8.010 8.010 7.499 0.511 RESID 7 (L): HA 4.030 4.030 4.606 -0.576 RESID 7 (L): H 7.600 7.600 7.741 -0.141 RESID 8 (T): HA 4.050 4.050 4.297 -0.247 RESID 8 (T): H 7.420 7.420 8.178 -0.758 RESID 9 (R): HA 4.040 4.040 4.483 -0.443 RESID 9 (R): H 7.650 7.650 7.797 -0.147 RESID 10 (W): HA 4.490 4.490 4.415 0.075 RESID 10 (W): H 7.940 7.940 8.195 -0.255 RESID 11 (A): HA 3.950 3.950 3.802 0.148 RESID 11 (A): H 8.200 8.200 7.503 0.697 RESID 12 (H): HA 4.370 4.370 4.602 -0.232 RESID 12 (H): H 7.530 7.530 7.963 -0.433 RESID 13 (Y): HA 4.020 4.020 4.538 -0.518 RESID 13 (Y): H 8.020 8.020 8.294 -0.274 RESID 14 (N): HA 4.250 4.250 4.368 -0.118 RESID 14 (N): H 8.180 8.180 7.788 0.392 RESID 15 (A): HA 4.000 4.000 3.919 0.081 RESID 15 (A): H 7.770 7.770 8.183 -0.413 RESID 16 (L): HA 4.110 4.110 4.218 -0.108 RESID 16 (L): H 7.830 7.830 7.549 0.281 RESID 17 (I): HA 3.860 3.860 3.956 -0.096 RESID 17 (I): H 7.520 7.520 7.501 0.019 RESID 18 (R): HA 4.060 4.060 4.438 -0.378 RESID 18 (R): H 7.640 7.640 8.010 -0.370 RESID 19 (A): HA 4.130 4.130 4.112 0.018 RESID 19 (A): H 7.590 7.590 8.169 -0.579 N HA C CA CB H RESID 3 (L): ----- -0.301 ----- ----- ----- 0.809 RESID 4 (A): ----- -0.188 ----- ----- ----- 0.509 RESID 5 (S): ----- -0.629 ----- ----- ----- -0.122 RESID 6 (T): ----- -0.265 ----- ----- ----- 0.511 RESID 7 (L): ----- -0.576 ----- ----- ----- -0.141 RESID 8 (T): ----- -0.247 ----- ----- ----- -0.758 RESID 9 (R): ----- -0.443 ----- ----- ----- -0.147 RESID 10 (W): ----- 0.075 ----- ----- ----- -0.255 RESID 11 (A): ----- 0.148 ----- ----- ----- 0.697 RESID 12 (H): ----- -0.232 ----- ----- ----- -0.433 RESID 13 (Y): ----- -0.518 ----- ----- ----- -0.274 RESID 14 (N): ----- -0.118 ----- ----- ----- 0.392 RESID 15 (A): ----- 0.081 ----- ----- ----- -0.413 RESID 16 (L): ----- -0.108 ----- ----- ----- 0.281 RESID 17 (I): ----- -0.096 ----- ----- ----- 0.019 RESID 18 (R): ----- -0.378 ----- ----- ----- -0.370 RESID 19 (A): ----- 0.018 ----- ----- ----- -0.579 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 19 Average Difference: 0.183 +/- 0.257 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: 18 Average Difference: 0.036 +/- 0.461 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.211 -0.071 RESID 3 (L): HA 4.040 4.040 4.389 -0.349 RESID 3 (L): H 9.040 9.040 8.303 0.737 RESID 4 (A): HA 3.930 3.930 4.001 -0.071 RESID 4 (A): H 8.790 8.790 7.991 0.799 RESID 5 (S): HA 3.900 3.900 4.435 -0.535 RESID 5 (S): H 7.830 7.830 7.879 -0.049 RESID 6 (T): HA 3.900 3.900 4.101 -0.201 RESID 6 (T): H 8.010 8.010 8.028 -0.018 RESID 7 (L): HA 4.030 4.030 4.728 -0.698 RESID 7 (L): H 7.600 7.600 8.155 -0.555 RESID 8 (T): HA 4.050 4.050 4.411 -0.361 RESID 8 (T): H 7.420 7.420 8.164 -0.744 RESID 9 (R): HA 4.040 4.040 4.556 -0.516 RESID 9 (R): H 7.650 7.650 7.953 -0.303 RESID 10 (W): HA 4.490 4.490 4.346 0.144 RESID 10 (W): H 7.940 7.940 7.801 0.139 RESID 11 (A): HA 3.950 3.950 3.553 0.397 RESID 11 (A): H 8.200 8.200 8.193 0.007 RESID 12 (H): HA 4.370 4.370 4.399 -0.029 RESID 12 (H): H 7.530 7.530 8.194 -0.664 RESID 13 (Y): HA 4.020 4.020 3.842 0.178 RESID 13 (Y): H 8.020 8.020 7.453 0.567 RESID 14 (N): HA 4.250 4.250 4.009 0.241 RESID 14 (N): H 8.180 8.180 8.124 0.056 RESID 15 (A): HA 4.000 4.000 3.957 0.043 RESID 15 (A): H 7.770 7.770 7.582 0.188 RESID 16 (L): HA 4.110 4.110 4.275 -0.165 RESID 16 (L): H 7.830 7.830 7.550 0.280 RESID 17 (I): HA 3.860 3.860 3.809 0.051 RESID 17 (I): H 7.520 7.520 7.836 -0.316 RESID 18 (R): HA 4.060 4.060 4.077 -0.017 RESID 18 (R): H 7.640 7.640 7.371 0.269 RESID 19 (A): HA 4.130 4.130 4.093 0.037 RESID 19 (A): H 7.590 7.590 8.511 -0.921 N HA C CA CB H RESID 3 (L): ----- -0.349 ----- ----- ----- 0.737 RESID 4 (A): ----- -0.071 ----- ----- ----- 0.799 RESID 5 (S): ----- -0.535 ----- ----- ----- -0.049 RESID 6 (T): ----- -0.201 ----- ----- ----- -0.018 RESID 7 (L): ----- -0.698 ----- ----- ----- -0.555 RESID 8 (T): ----- -0.361 ----- ----- ----- -0.744 RESID 9 (R): ----- -0.516 ----- ----- ----- -0.303 RESID 10 (W): ----- 0.144 ----- ----- ----- 0.139 RESID 11 (A): ----- 0.397 ----- ----- ----- 0.007 RESID 12 (H): ----- -0.029 ----- ----- ----- -0.664 RESID 13 (Y): ----- 0.178 ----- ----- ----- 0.567 RESID 14 (N): ----- 0.241 ----- ----- ----- 0.056 RESID 15 (A): ----- 0.043 ----- ----- ----- 0.188 RESID 16 (L): ----- -0.165 ----- ----- ----- 0.280 RESID 17 (I): ----- 0.051 ----- ----- ----- -0.316 RESID 18 (R): ----- -0.017 ----- ----- ----- 0.269 RESID 19 (A): ----- 0.037 ----- ----- ----- -0.921 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 19 Average Difference: 0.082 +/- 0.300 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: 18 Average Difference: 0.033 +/- 0.488 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.128 0.012 RESID 3 (L): HA 4.040 4.040 4.487 -0.447 RESID 3 (L): H 9.040 9.040 8.329 0.711 RESID 4 (A): HA 3.930 3.930 4.114 -0.184 RESID 4 (A): H 8.790 8.790 8.363 0.427 RESID 5 (S): HA 3.900 3.900 4.331 -0.431 RESID 5 (S): H 7.830 7.830 7.763 0.067 RESID 6 (T): HA 3.900 3.900 4.078 -0.178 RESID 6 (T): H 8.010 8.010 8.067 -0.057 RESID 7 (L): HA 4.030 4.030 4.740 -0.710 RESID 7 (L): H 7.600 7.600 8.094 -0.494 RESID 8 (T): HA 4.050 4.050 4.387 -0.337 RESID 8 (T): H 7.420 7.420 8.546 -1.126 RESID 9 (R): HA 4.040 4.040 4.553 -0.513 RESID 9 (R): H 7.650 7.650 7.875 -0.225 RESID 10 (W): HA 4.490 4.490 4.520 -0.030 RESID 10 (W): H 7.940 7.940 7.885 0.055 RESID 11 (A): HA 3.950 3.950 3.783 0.167 RESID 11 (A): H 8.200 8.200 8.259 -0.059 RESID 12 (H): HA 4.370 4.370 4.555 -0.185 RESID 12 (H): H 7.530 7.530 8.230 -0.701 RESID 13 (Y): HA 4.020 4.020 4.494 -0.474 RESID 13 (Y): H 8.020 8.020 8.011 0.009 RESID 14 (N): HA 4.250 4.250 4.439 -0.189 RESID 14 (N): H 8.180 8.180 8.252 -0.072 RESID 15 (A): HA 4.000 4.000 3.921 0.079 RESID 15 (A): H 7.770 7.770 7.740 0.030 RESID 16 (L): HA 4.110 4.110 4.331 -0.221 RESID 16 (L): H 7.830 7.830 7.343 0.487 RESID 17 (I): HA 3.860 3.860 4.093 -0.233 RESID 17 (I): H 7.520 7.520 7.240 0.280 RESID 18 (R): HA 4.060 4.060 4.404 -0.344 RESID 18 (R): H 7.640 7.640 7.692 -0.052 RESID 19 (A): HA 4.130 4.130 4.618 -0.488 RESID 19 (A): H 7.590 7.590 8.444 -0.854 N HA C CA CB H RESID 3 (L): ----- -0.447 ----- ----- ----- 0.711 RESID 4 (A): ----- -0.184 ----- ----- ----- 0.427 RESID 5 (S): ----- -0.431 ----- ----- ----- 0.067 RESID 6 (T): ----- -0.178 ----- ----- ----- -0.057 RESID 7 (L): ----- -0.710 ----- ----- ----- -0.494 RESID 8 (T): ----- -0.337 ----- ----- ----- -1.126 RESID 9 (R): ----- -0.513 ----- ----- ----- -0.225 RESID 10 (W): ----- -0.030 ----- ----- ----- 0.055 RESID 11 (A): ----- 0.167 ----- ----- ----- -0.059 RESID 12 (H): ----- -0.185 ----- ----- ----- -0.701 RESID 13 (Y): ----- -0.474 ----- ----- ----- 0.009 RESID 14 (N): ----- -0.189 ----- ----- ----- -0.072 RESID 15 (A): ----- 0.079 ----- ----- ----- 0.030 RESID 16 (L): ----- -0.221 ----- ----- ----- 0.487 RESID 17 (I): ----- -0.233 ----- ----- ----- 0.280 RESID 18 (R): ----- -0.344 ----- ----- ----- -0.052 RESID 19 (A): ----- -0.488 ----- ----- ----- -0.854 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 19 Average Difference: 0.229 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 18 Average Difference: 0.087 +/- 0.465 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 7.998 0.142 RESID 3 (L): HA 4.040 4.040 4.454 -0.414 RESID 3 (L): H 9.040 9.040 8.183 0.857 RESID 4 (A): HA 3.930 3.930 4.099 -0.169 RESID 4 (A): H 8.790 8.790 8.334 0.456 RESID 5 (S): HA 3.900 3.900 4.399 -0.499 RESID 5 (S): H 7.830 7.830 7.896 -0.066 RESID 6 (T): HA 3.900 3.900 4.106 -0.206 RESID 6 (T): H 8.010 8.010 8.094 -0.084 RESID 7 (L): HA 4.030 4.030 4.977 -0.947 RESID 7 (L): H 7.600 7.600 7.966 -0.366 RESID 8 (T): HA 4.050 4.050 4.368 -0.318 RESID 8 (T): H 7.420 7.420 8.210 -0.790 RESID 9 (R): HA 4.040 4.040 4.469 -0.429 RESID 9 (R): H 7.650 7.650 7.878 -0.228 RESID 10 (W): HA 4.490 4.490 4.421 0.069 RESID 10 (W): H 7.940 7.940 7.877 0.063 RESID 11 (A): HA 3.950 3.950 3.717 0.233 RESID 11 (A): H 8.200 8.200 7.957 0.243 RESID 12 (H): HA 4.370 4.370 4.612 -0.242 RESID 12 (H): H 7.530 7.530 8.025 -0.495 RESID 13 (Y): HA 4.020 4.020 4.524 -0.504 RESID 13 (Y): H 8.020 8.020 8.002 0.018 RESID 14 (N): HA 4.250 4.250 4.377 -0.127 RESID 14 (N): H 8.180 8.180 7.803 0.377 RESID 15 (A): HA 4.000 4.000 3.946 0.054 RESID 15 (A): H 7.770 7.770 8.213 -0.443 RESID 16 (L): HA 4.110 4.110 4.302 -0.192 RESID 16 (L): H 7.830 7.830 7.618 0.212 RESID 17 (I): HA 3.860 3.860 4.007 -0.147 RESID 17 (I): H 7.520 7.520 7.211 0.309 RESID 18 (R): HA 4.060 4.060 4.282 -0.222 RESID 18 (R): H 7.640 7.640 7.633 0.007 RESID 19 (A): HA 4.130 4.130 4.562 -0.432 RESID 19 (A): H 7.590 7.590 8.271 -0.681 N HA C CA CB H RESID 3 (L): ----- -0.414 ----- ----- ----- 0.857 RESID 4 (A): ----- -0.169 ----- ----- ----- 0.456 RESID 5 (S): ----- -0.499 ----- ----- ----- -0.066 RESID 6 (T): ----- -0.206 ----- ----- ----- -0.084 RESID 7 (L): ----- -0.947 ----- ----- ----- -0.366 RESID 8 (T): ----- -0.318 ----- ----- ----- -0.790 RESID 9 (R): ----- -0.429 ----- ----- ----- -0.228 RESID 10 (W): ----- 0.069 ----- ----- ----- 0.063 RESID 11 (A): ----- 0.233 ----- ----- ----- 0.243 RESID 12 (H): ----- -0.242 ----- ----- ----- -0.495 RESID 13 (Y): ----- -0.504 ----- ----- ----- 0.018 RESID 14 (N): ----- -0.127 ----- ----- ----- 0.377 RESID 15 (A): ----- 0.054 ----- ----- ----- -0.443 RESID 16 (L): ----- -0.192 ----- ----- ----- 0.212 RESID 17 (I): ----- -0.147 ----- ----- ----- 0.309 RESID 18 (R): ----- -0.222 ----- ----- ----- 0.007 RESID 19 (A): ----- -0.432 ----- ----- ----- -0.681 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 19 Average Difference: 0.232 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 18 Average Difference: 0.026 +/- 0.422 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.140 8.140 8.150 -0.010 RESID 3 (L): HA 4.040 4.040 4.490 -0.450 RESID 3 (L): H 9.040 9.040 8.219 0.821 RESID 4 (A): HA 3.930 3.930 4.027 -0.097 RESID 4 (A): H 8.790 8.790 8.108 0.682 RESID 5 (S): HA 3.900 3.900 4.413 -0.513 RESID 5 (S): H 7.830 7.830 7.787 0.043 RESID 6 (T): HA 3.900 3.900 4.090 -0.190 RESID 6 (T): H 8.010 8.010 8.058 -0.048 RESID 7 (L): HA 4.030 4.030 4.737 -0.707 RESID 7 (L): H 7.600 7.600 8.139 -0.539 RESID 8 (T): HA 4.050 4.050 4.417 -0.367 RESID 8 (T): H 7.420 7.420 8.200 -0.780 RESID 9 (R): HA 4.040 4.040 4.623 -0.583 RESID 9 (R): H 7.650 7.650 7.896 -0.246 RESID 10 (W): HA 4.490 4.490 4.399 0.091 RESID 10 (W): H 7.940 7.940 7.906 0.034 RESID 11 (A): HA 3.950 3.950 3.715 0.235 RESID 11 (A): H 8.200 8.200 8.185 0.015 RESID 12 (H): HA 4.370 4.370 4.557 -0.187 RESID 12 (H): H 7.530 7.530 8.076 -0.546 RESID 13 (Y): HA 4.020 4.020 4.307 -0.287 RESID 13 (Y): H 8.020 8.020 7.928 0.092 RESID 14 (N): HA 4.250 4.250 4.485 -0.235 RESID 14 (N): H 8.180 8.180 7.756 0.424 RESID 15 (A): HA 4.000 4.000 3.929 0.071 RESID 15 (A): H 7.770 7.770 7.681 0.089 RESID 16 (L): HA 4.110 4.110 4.399 -0.289 RESID 16 (L): H 7.830 7.830 7.287 0.543 RESID 17 (I): HA 3.860 3.860 3.968 -0.108 RESID 17 (I): H 7.520 7.520 7.106 0.414 RESID 18 (R): HA 4.060 4.060 4.269 -0.209 RESID 18 (R): H 7.640 7.640 7.678 -0.038 RESID 19 (A): HA 4.130 4.130 4.481 -0.351 RESID 19 (A): H 7.590 7.590 8.631 -1.041 N HA C CA CB H RESID 3 (L): ----- -0.450 ----- ----- ----- 0.821 RESID 4 (A): ----- -0.097 ----- ----- ----- 0.682 RESID 5 (S): ----- -0.513 ----- ----- ----- 0.043 RESID 6 (T): ----- -0.190 ----- ----- ----- -0.048 RESID 7 (L): ----- -0.707 ----- ----- ----- -0.539 RESID 8 (T): ----- -0.367 ----- ----- ----- -0.780 RESID 9 (R): ----- -0.583 ----- ----- ----- -0.246 RESID 10 (W): ----- 0.091 ----- ----- ----- 0.034 RESID 11 (A): ----- 0.235 ----- ----- ----- 0.015 RESID 12 (H): ----- -0.187 ----- ----- ----- -0.546 RESID 13 (Y): ----- -0.287 ----- ----- ----- 0.092 RESID 14 (N): ----- -0.235 ----- ----- ----- 0.424 RESID 15 (A): ----- 0.071 ----- ----- ----- 0.089 RESID 16 (L): ----- -0.289 ----- ----- ----- 0.543 RESID 17 (I): ----- -0.108 ----- ----- ----- 0.414 RESID 18 (R): ----- -0.209 ----- ----- ----- -0.038 RESID 19 (A): ----- -0.351 ----- ----- ----- -1.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 19 Average Difference: 0.204 +/- 0.270 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: 0.480 ppm Count: 18 Average Difference: 0.005 +/- 0.494 ppm