data_AVS_bmrb_pdb_report_16465
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16465
_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 12 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16465 1
1 1 3 1 CA UNSUPPORTED . . . . . . . 16465 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 12 PHE C 181.14 A 175.49 2.13 7.9879e-03 16465 1
1 1 1 12 PHE CA 59.20 . 58.25 2.73 7.2785e-01 16465 1
1 1 1 12 PHE CB 37.70 . 39.95 2.04 2.7005e-01 16465 1
1 1 1 12 PHE CD1 130.00 . 131.38 1.38 3.1731e-01 16465 1
1 1 1 12 PHE CD2 130.00 . 131.33 1.48 3.6884e-01 16465 1
1 1 1 12 PHE CE1 131.20 . 130.48 1.29 5.7675e-01 16465 1
1 1 1 12 PHE CE2 131.20 . 130.6 0.97 5.3621e-01 16465 1
1 1 1 12 PHE CZ 132.20 . 129.11 1.68 6.5873e-02 16465 1
1 1 1 12 PHE H 8.47 . 8.42 0.74 9.4613e-01 16465 1
1 1 1 12 PHE HA 4.91 . 4.62 0.58 6.1707e-01 16465 1
1 1 1 12 PHE HB2 3.60 . 2.99 0.37 9.9220e-02 16465 1
1 1 1 12 PHE HB3 3.36 . 2.97 0.38 3.0474e-01 16465 1
1 1 1 12 PHE HD1 6.99 . 6.91 0.82 9.2228e-01 16465 1
1 1 1 12 PHE HD2 6.99 . 6.89 0.86 9.0743e-01 16465 1
1 1 1 12 PHE HE1 7.09 . 6.95 0.82 8.6443e-01 16465 1
1 1 1 12 PHE HE2 7.09 . 6.94 0.86 8.6154e-01 16465 1
1 1 1 12 PHE HZ 7.34 . 6.92 0.8 5.9958e-01 16465 1
1 1 1 12 PHE N 119.90 . 120.69 4.18 8.5010e-01 16465 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 12 PHE CYS 0.69 16465 1
1 1 1 12 PHE PHE 0.3 16465 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16465
_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 16465 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16465 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16465 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16465
_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_