data_AVS_bmrb_pdb_report_50723
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 50723
_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 17 SEP UNSUPPORTED . . . . . . . 50723 1
1 1 1 33 PHE Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 37 ALA Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 38 LEU Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 40 LEU Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 41 ILE Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 42 PHE Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 43 LEU Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 45 LEU Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 46 ILE Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 48 ILE Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 49 ILE Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 1 51 MET Anomalous Indeterminable Consistent Indeterminable Indeterminable Anomalous . . 50723 1
1 1 3 1 CA UNSUPPORTED . . . . . . . 50723 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 33 PHE N 187.573 A 120.45 4.18 5.0141e-58 50723 1
1 1 1 37 ALA N 192.695 A 123.23 3.54 9.8603e-86 50723 1
1 1 1 38 LEU N 144.669 A 121.86 3.9 4.9614e-09 50723 1
1 1 1 40 LEU N 199.806 A 121.86 3.9 7.2687e-89 50723 1
1 1 1 41 ILE N 169.227 A 121.46 4.28 6.3623e-29 50723 1
1 1 1 42 PHE N 147.7 A 120.45 4.18 7.0712e-11 50723 1
1 1 1 43 LEU N 180.728 A 121.86 3.9 1.7639e-51 50723 1
1 1 1 45 LEU N 155.088 A 121.86 3.9 1.5955e-17 50723 1
1 1 1 46 ILE N 162.057 A 121.46 4.28 2.4173e-21 50723 1
1 1 1 48 ILE N 182.11 A 121.46 4.28 1.3938e-45 50723 1
1 1 1 49 ILE N 151.017 A 121.46 4.28 4.9907e-12 50723 1
1 1 1 51 MET N 199.891 A 120.09 3.57 0.0000e+00 50723 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 50723
_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
50723 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 50723 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 50723 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 50723
_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_