data_AVS_bmrb_pdb_report_5833 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5833 _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 5833 1 1 1 1 46 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD22 > HA" 0.9966 5833 1 1 1 1 47 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 5833 1 1 1 1 46 ASN C 174.7 . 175.16 1.76 7.9381e-01 5833 1 1 1 1 46 ASN CA 56.8 . 53.43 1.94 8.2367e-02 5833 1 1 1 1 46 ASN CB 39.3 . 38.66 1.78 7.1918e-01 5833 1 1 1 1 46 ASN H 7.12 . 8.37 0.65 5.4470e-02 5833 1 1 1 1 46 ASN HA 3.70 . 4.7 0.39 1.0344e-02 5833 1 1 1 1 46 ASN HB2 0.84 S 2.8 0.34 8.1800e-09 5833 1 1 1 1 46 ASN HB3 1.75 . 2.78 0.34 2.4503e-03 5833 1 1 1 1 46 ASN HD21 6.65 . 7.27 0.52 2.3314e-01 5833 1 1 1 1 46 ASN HD22 3.05 M 7.2 0.52 1.4542e-15 5833 1 1 1 1 46 ASN N 118.4 . 119.13 4.42 8.6882e-01 5833 1 1 1 1 47 THR C 175.4 . 174.6 1.8 6.5672e-01 5833 1 1 1 1 47 THR CA 69.6 M 62.15 2.72 6.1632e-03 5833 1 1 1 1 47 THR CB 67.4 . 69.64 1.7 1.8762e-01 5833 1 1 1 1 47 THR CG2 21.0 . 21.44 1.39 7.5159e-01 5833 1 1 1 1 47 THR H 8.33 . 8.27 0.62 9.2291e-01 5833 1 1 1 1 47 THR HA 3.75 . 4.48 0.5 1.4429e-01 5833 1 1 1 1 47 THR HB 4.49 . 4.17 0.37 3.8711e-01 5833 1 1 1 1 47 THR HG2 1.22 . 1.16 0.28 8.3032e-01 5833 1 1 1 1 47 THR N 117.6 . 115.7 5.05 7.0674e-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 5833 1 1 1 1 46 ASN TYR 0.24 5833 1 1 1 1 46 ASN PHE 0.22 5833 1 1 1 1 46 ASN CYS 0.2 5833 1 1 1 1 46 ASN ASP 0.1 5833 1 1 1 1 46 ASN LEU 0.06 5833 1 1 1 1 46 ASN ILE 0.05 5833 1 1 1 1 46 ASN ASN 0.05 5833 1 1 1 1 46 ASN GLU 0.02 5833 1 1 1 1 46 ASN LYS 0.01 5833 1 1 1 1 47 THR THR 0.92 5833 1 1 1 1 47 THR CYS 0.07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5833 _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 5833 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 5833 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5833 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5833 _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_