data_AVS_bmrb_pdb_report_16881
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16881
_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 1 137 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16881 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 1 137 MET C 176.8 . 176.18 2.09 7.6673e-01 16881 1
1 1 1 137 MET CA 60.6 . 56.11 2.23 4.4067e-02 16881 1
1 1 1 137 MET CB 33.6 . 32.99 2.24 7.8537e-01 16881 1
1 1 1 137 MET CG 34.2 . 32.01 1.24 7.7374e-02 16881 1
1 1 1 137 MET CE 15.2 . 17.07 1.58 2.3659e-01 16881 1
1 1 1 137 MET H 8.64 . 8.26 0.6 5.2652e-01 16881 1
1 1 1 137 MET HA 2.99 . 4.41 0.48 3.0931e-03 16881 1
1 1 1 137 MET HB2 1.24 . 2.03 0.34 2.0151e-02 16881 1
1 1 1 137 MET HB3 1.95 . 1.99 0.34 9.0635e-01 16881 1
1 1 1 137 MET HG2 -0.42 A 2.42 0.35 4.8865e-16 16881 1
1 1 1 137 MET HG3 1.93 . 2.39 0.38 2.2608e-01 16881 1
1 1 1 137 MET HE1 1.20 . 1.89 0.46 1.3361e-01 16881 1
1 1 1 137 MET HE2 1.20 . 1.89 0.46 1.3361e-01 16881 1
1 1 1 137 MET HE3 1.20 . 1.89 0.46 1.3361e-01 16881 1
1 1 1 137 MET N 116.6 . 120.09 3.57 3.2828e-01 16881 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 1 137 MET MET 0.98 16881 1
1 1 1 137 MET ILE 0.01 16881 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16881
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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 16881 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16881 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16881 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16881
_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_