data_AVS_bmrb_pdb_report_5969 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5969 _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 5969 1 1 1 1 36 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5969 1 1 1 1 45 LEU Anomalous Consistent Consistent Anomalous Consistent 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 5969 1 1 1 1 36 GLN CA 51.88 . 56.62 2.19 3.0435e-02 5969 1 1 1 1 36 GLN H 9.20 . 8.22 0.62 1.1396e-01 5969 1 1 1 1 36 GLN HA 5.77 S 4.28 0.44 7.0825e-04 5969 1 1 1 1 36 GLN HB2 1.93 . 2.05 0.28 6.6823e-01 5969 1 1 1 1 36 GLN HB3 2.19 . 2.04 0.29 6.0499e-01 5969 1 1 1 1 36 GLN HG2 2.55 . 2.32 0.29 4.2772e-01 5969 1 1 1 1 36 GLN HG3 2.55 . 2.32 0.29 4.2772e-01 5969 1 1 1 1 36 GLN HE21 6.21 . 7.17 0.46 3.6892e-02 5969 1 1 1 1 36 GLN HE22 9.55 M 7.07 0.49 4.1657e-07 5969 1 1 1 1 36 GLN N 122.49 . 119.92 4.01 5.2159e-01 5969 1 1 1 1 36 GLN NE2 115.00 . 111.81 2.2 1.4706e-01 5969 1 1 1 1 45 LEU CA 51.75 . 55.65 2.21 7.7613e-02 5969 1 1 1 1 45 LEU CD1 19.85 . 24.73 1.71 4.3200e-03 5969 1 1 1 1 45 LEU CD2 23.34 . 24.1 1.78 6.6940e-01 5969 1 1 1 1 45 LEU H 6.88 . 8.22 0.65 3.9252e-02 5969 1 1 1 1 45 LEU HA 4.12 . 4.32 0.47 6.7045e-01 5969 1 1 1 1 45 LEU HB2 -0.05 S 1.63 0.34 7.7653e-07 5969 1 1 1 1 45 LEU HB3 -0.02 S 1.57 0.36 1.0023e-05 5969 1 1 1 1 45 LEU HG 0.44 S 1.54 0.33 8.5812e-04 5969 1 1 1 1 45 LEU HD1 -1.29 M 0.77 0.27 2.3543e-14 5969 1 1 1 1 45 LEU HD2 -0.90 S 0.76 0.28 3.0558e-09 5969 1 1 1 1 45 LEU N 130.68 . 121.98 4.07 3.2550e-02 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 5969 1 1 1 1 36 GLN ALA 0.32 5969 1 1 1 1 36 GLN ASN 0.25 5969 1 1 1 1 36 GLN ASP 0.12 5969 1 1 1 1 36 GLN PRO 0.07 5969 1 1 1 1 36 GLN CYS 0.06 5969 1 1 1 1 36 GLN LEU 0.05 5969 1 1 1 1 36 GLN ARG 0.02 5969 1 1 1 1 36 GLN GLN 0.01 5969 1 1 1 1 36 GLN TRP 0.01 5969 1 1 1 1 36 GLN LYS 0.01 5969 1 1 1 1 36 GLN TYR 0.01 5969 1 1 1 1 36 GLN PHE 0.01 5969 1 1 1 1 45 LEU ALA 0.89 5969 1 1 1 1 45 LEU CYS 0.09 5969 1 1 1 1 45 LEU LEU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5969 _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 5969 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 5969 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5969 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5969 _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_