data_AVS_bmrb_pdb_report_16195
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16195
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.Comp_overall_assignment_score
_AVS_analysis.Comp_typing_score
_AVS_analysis.Comp_SRO_score
_AVS_analysis.Comp_1H_shifts_analysis_status
_AVS_analysis.Comp_13C_shifts_analysis_status
_AVS_analysis.Comp_15N_shifts_analysis_status
_AVS_analysis.SRO_rule_break
_AVS_analysis.SRO_rule_break_probability
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 97 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16195 1
1 1 1 100 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16195 1
1 1 1 132 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16195 1
1 1 1 138 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16195 1
1 1 1 163 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16195 1
stop_
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.Atom_ID
_AVS_analysis.Observed_chem_shift
_AVS_analysis.Observed_chem_shift_typing
_AVS_analysis.Stat_chem_shift_expected
_AVS_analysis.Stat_chem_shift_std
_AVS_analysis.Stat_chem_shift_chi_sqr
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 97 ILE C 171.289 . 175.82 1.95 2.0147e-02 16195 1
1 1 1 97 ILE CA 59.826 . 61.59 2.78 5.2573e-01 16195 1
1 1 1 97 ILE CB 44.849 A 38.58 2.09 2.7040e-03 16195 1
1 1 1 97 ILE CG1 27.400 . 27.65 2.32 9.1419e-01 16195 1
1 1 1 97 ILE CG2 18.670 . 17.36 1.6 4.1293e-01 16195 1
1 1 1 97 ILE CD1 15.005 . 13.41 1.91 4.0367e-01 16195 1
1 1 1 97 ILE H 7.065 . 8.26 0.71 9.2356e-02 16195 1
1 1 1 97 ILE HA 4.810 . 4.2 0.56 2.7603e-01 16195 1
1 1 1 97 ILE HB 1.405 . 1.8 0.31 2.0259e-01 16195 1
1 1 1 97 ILE HG12 0.947 . 1.3 0.4 3.7751e-01 16195 1
1 1 1 97 ILE HG13 1.292 . 1.24 0.4 8.9657e-01 16195 1
1 1 1 97 ILE HG21 0.527 . 0.8 0.29 3.4651e-01 16195 1
1 1 1 97 ILE HG22 0.527 . 0.8 0.29 3.4651e-01 16195 1
1 1 1 97 ILE HG23 0.527 . 0.8 0.29 3.4651e-01 16195 1
1 1 1 97 ILE HD11 0.539 . 0.7 0.3 5.9150e-01 16195 1
1 1 1 97 ILE HD12 0.539 . 0.7 0.3 5.9150e-01 16195 1
1 1 1 97 ILE HD13 0.539 . 0.7 0.3 5.9150e-01 16195 1
1 1 1 97 ILE N 120.792 . 121.6 4.72 8.6408e-01 16195 1
1 1 1 100 PHE C 174.876 . 175.49 2.13 7.7315e-01 16195 1
1 1 1 100 PHE CA 56.092 . 58.25 2.73 4.2925e-01 16195 1
1 1 1 100 PHE CB 41.334 . 39.95 2.04 4.9750e-01 16195 1
1 1 1 100 PHE CD1 133.568 . 131.38 1.38 1.1285e-01 16195 1
1 1 1 100 PHE CD2 133.568 . 131.33 1.48 1.3049e-01 16195 1
1 1 1 100 PHE CE1 133.568 A 130.48 1.29 1.6675e-02 16195 1
1 1 1 100 PHE CE2 133.568 A 130.6 0.97 2.2149e-03 16195 1
1 1 1 100 PHE CZ 128.108 . 129.11 1.68 5.5089e-01 16195 1
1 1 1 100 PHE H 7.989 . 8.42 0.74 5.6028e-01 16195 1
1 1 1 100 PHE HA 5.528 . 4.62 0.58 1.1746e-01 16195 1
1 1 1 100 PHE HB2 2.541 . 2.99 0.37 2.2493e-01 16195 1
1 1 1 100 PHE HB3 2.862 . 2.97 0.38 7.7625e-01 16195 1
1 1 1 100 PHE HD1 6.977 . 6.91 0.82 9.3488e-01 16195 1
1 1 1 100 PHE HD2 6.977 . 6.89 0.86 9.1942e-01 16195 1
1 1 1 100 PHE HE1 6.975 . 6.95 0.82 9.7568e-01 16195 1
1 1 1 100 PHE HE2 6.975 . 6.94 0.86 9.6754e-01 16195 1
1 1 1 100 PHE HZ 6.726 . 6.92 0.8 8.0839e-01 16195 1
1 1 1 100 PHE N 120.374 . 120.69 4.18 9.3974e-01 16195 1
1 1 1 132 HIS C 174.291 . 175.19 2.14 6.7442e-01 16195 1
1 1 1 132 HIS CA 56.070 . 56.37 2.4 9.0052e-01 16195 1
1 1 1 132 HIS CB 29.627 . 29.95 2.15 8.8058e-01 16195 1
1 1 1 132 HIS CD2 101.757 A 119.84 3.3 4.2605e-08 16195 1
1 1 1 132 HIS CE1 150.912 A 136.05 3.58 3.3045e-05 16195 1
1 1 1 132 HIS H 8.151 . 8.25 0.74 8.9357e-01 16195 1
1 1 1 132 HIS HA 4.543 . 4.62 0.51 8.7999e-01 16195 1
1 1 1 132 HIS HB2 3.043 . 3.12 0.43 8.5788e-01 16195 1
1 1 1 132 HIS HB3 3.386 . 3.11 0.45 5.3966e-01 16195 1
1 1 1 132 HIS HD2 6.952 . 7.08 0.5 7.9795e-01 16195 1
1 1 1 132 HIS HE1 7.842 . 8.08 0.57 6.7628e-01 16195 1
1 1 1 132 HIS N 118.457 . 119.44 4.52 8.2784e-01 16195 1
1 1 1 138 PHE C 175.023 . 175.49 2.13 8.2646e-01 16195 1
1 1 1 138 PHE CA 55.495 . 58.25 2.73 3.1290e-01 16195 1
1 1 1 138 PHE CB 43.112 . 39.95 2.04 1.2114e-01 16195 1
1 1 1 138 PHE CD1 131.340 . 131.38 1.38 9.7688e-01 16195 1
1 1 1 138 PHE CD2 131.340 . 131.33 1.48 9.9461e-01 16195 1
1 1 1 138 PHE CE1 133.920 A 130.48 1.29 7.6608e-03 16195 1
1 1 1 138 PHE CE2 133.920 A 130.6 0.97 6.2007e-04 16195 1
1 1 1 138 PHE CZ 129.827 . 129.11 1.68 6.6954e-01 16195 1
1 1 1 138 PHE H 9.566 . 8.42 0.74 1.2147e-01 16195 1
1 1 1 138 PHE HA 5.671 . 4.62 0.58 6.9976e-02 16195 1
1 1 1 138 PHE HB2 2.656 . 2.99 0.37 3.6668e-01 16195 1
1 1 1 138 PHE HB3 2.846 . 2.97 0.38 7.4419e-01 16195 1
1 1 1 138 PHE HD1 6.965 . 6.91 0.82 9.4652e-01 16195 1
1 1 1 138 PHE HD2 6.965 . 6.89 0.86 9.3051e-01 16195 1
1 1 1 138 PHE HE1 7.454 . 6.95 0.82 5.3880e-01 16195 1
1 1 1 138 PHE HE2 7.454 . 6.94 0.86 5.5006e-01 16195 1
1 1 1 138 PHE HZ 7.327 . 6.92 0.8 6.1093e-01 16195 1
1 1 1 138 PHE N 118.748 . 120.69 4.18 6.4222e-01 16195 1
1 1 1 163 TRP C 178.684 . 176.1 1.89 1.7156e-01 16195 1
1 1 1 163 TRP CA 61.232 . 57.71 2.65 1.8383e-01 16195 1
1 1 1 163 TRP CB 29.444 . 30.16 2.19 7.4371e-01 16195 1
1 1 1 163 TRP CD1 118.107 A 126.16 1.76 4.7493e-06 16195 1
1 1 1 163 TRP CE3 118.066 . 120.38 1.5 1.2291e-01 16195 1
1 1 1 163 TRP CZ2 113.185 . 114.19 1.09 3.5652e-01 16195 1
1 1 1 163 TRP CZ3 118.107 . 121.57 1.76 4.9113e-02 16195 1
1 1 1 163 TRP CH2 133.480 A 123.75 1.34 3.8369e-13 16195 1
1 1 1 163 TRP H 8.341 . 8.35 0.84 9.9145e-01 16195 1
1 1 1 163 TRP HA 4.474 . 4.74 0.55 6.2864e-01 16195 1
1 1 1 163 TRP HB2 3.016 . 3.22 0.36 5.7094e-01 16195 1
1 1 1 163 TRP HB3 3.322 . 3.18 0.36 6.9325e-01 16195 1
1 1 1 163 TRP HD1 6.964 . 7.16 0.34 5.6430e-01 16195 1
1 1 1 163 TRP HE1 10.661 . 10.13 0.53 3.1640e-01 16195 1
1 1 1 163 TRP HE3 6.964 . 7.17 1.03 8.4148e-01 16195 1
1 1 1 163 TRP HZ2 6.701 . 7.14 0.89 6.2183e-01 16195 1
1 1 1 163 TRP HZ3 6.965 . 6.68 1.02 7.7993e-01 16195 1
1 1 1 163 TRP HH2 6.962 . 6.82 0.94 8.7993e-01 16195 1
1 1 1 163 TRP N 122.622 . 121.87 4.58 8.6958e-01 16195 1
1 1 1 163 TRP NE1 129.700 . 129.48 2.56 9.3152e-01 16195 1
stop_
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.PRTL_comp_type
_AVS_analysis.PRTL_probability_score
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 97 ILE GLY 0.92 16195 1
1 1 1 97 ILE ILE 0.07 16195 1
1 1 1 100 PHE PHE 0.92 16195 1
1 1 1 100 PHE GLY 0.07 16195 1
1 1 1 132 HIS ALA 0.93 16195 1
1 1 1 132 HIS HIS 0.06 16195 1
1 1 1 138 PHE GLY 0.54 16195 1
1 1 1 138 PHE PHE 0.45 16195 1
1 1 1 163 TRP HIS 0.99 16195 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16195
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 1.4
_Software.Details
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 16195 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16195 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16195 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16195
_Citation.ID 2
_Citation.Class citation
_Citation.PubMed_ID 14872126
_Citation.Full_citation
;
Moseley HN, Sahota G, Montelione GT., Assignment validation software suite
for the evaluation and presentation of protein resonance assignment data.
J Biomol NMR. 28, 341-55 (2004)
;
_Citation.Status published
_Citation.Type journal
save_