data_AVS_bmrb_pdb_report_6627
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6627
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
6627 1 1 1 1 20 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . .
6627 1 1 1 1 23 THR Anomalous Consistent Consistent Duplicate Anomalous Indeterminable . .
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
6627 1 1 1 1 20 PRO CA 65.0 . 63.3 1.64 2.9993e-01
6627 1 1 1 1 20 PRO CB 32.3 . 31.81 1.54 7.5035e-01
6627 1 1 1 1 20 PRO CD 48.9 . 50.28 1.04 1.8453e-01
6627 1 1 1 1 20 PRO HA 3.47 D 4.41 0.36 9.0249e-03
6627 1 1 1 1 20 PRO HB2 1.73 D 2.05 0.39 4.1192e-01
6627 1 1 1 1 20 PRO HB3 -0.38 M 2.05 0.39 4.6415e-10
6627 1 1 1 1 20 PRO HG2 1.21 . 1.93 0.36 4.5500e-02
6627 1 1 1 1 20 PRO HG3 1.21 . 1.92 0.37 5.4995e-02
6627 1 1 1 1 20 PRO HD2 3.15 D 3.64 0.36 1.7348e-01
6627 1 1 1 1 20 PRO HD3 3.40 D 3.63 0.4 5.6529e-01
6627 1 1 1 1 23 THR C 174.5 . 174.6 1.8 9.5570e-01
6627 1 1 1 1 23 THR CA 51.7 M 62.15 2.72 1.2208e-04
6627 1 1 1 1 23 THR CB 72.5 . 69.64 1.7 9.2500e-02
6627 1 1 1 1 23 THR CG2 21.2 . 21.44 1.39 8.6292e-01
6627 1 1 1 1 23 THR H 10.02 . 8.27 0.62 4.7639e-03
6627 1 1 1 1 23 THR HA 5.10 D 4.48 0.5 2.1498e-01
6627 1 1 1 1 23 THR HB 3.78 D 4.17 0.37 2.9186e-01
6627 1 1 1 1 23 THR HG2 0.93 D 1.16 0.28 4.1140e-01
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
6627 1 1 1 1 20 PRO PRO 0.81
6627 1 1 1 1 20 PRO CYS 0.16
6627 1 1 1 1 20 PRO GLY 0.02
6627 1 1 1 1 23 THR CYS 0.98
6627 1 1 1 1 23 THR THR 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6627
_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.Entry_ID
_Vendor.Software_ID
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
6627 1 "Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu
stop_
loop_
_Task.Entry_ID
_Task.Software_ID
_Task.Task
6627 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6627 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6627
_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_