data_AVS_bmrb_pdb_report_4229 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4229 _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 8 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4229 1 1 1 1 8 CYS . . . . . . "H > HB3" 0.9986 4229 1 1 1 1 13 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 16 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 20 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9986 4229 1 1 1 1 24 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 33 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 39 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4229 1 1 1 1 39 CYS . . . . . . "H > HB3" 0.9986 4229 1 1 1 1 42 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 45 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 49 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4229 1 1 1 1 64 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HD1" 0.9930 4229 1 1 1 1 64 TRP . . . . . . "HE1 > HZ3" 0.9924 4229 1 1 1 2 41 FS UNSUPPORTED . . . . . . . 4229 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 8 CYS H 7.32 . 8.39 0.67 1.1026e-01 4229 1 1 1 1 8 CYS HA 5.48 . 4.66 0.55 1.3599e-01 4229 1 1 1 1 8 CYS HB2 8.481 A 2.96 0.44 4.0908e-36 4229 1 1 1 1 8 CYS HB3 10.12 A 2.89 0.46 1.1496e-55 4229 1 1 1 1 13 CYS HA 9.66 A 4.66 0.55 9.8214e-20 4229 1 1 1 1 13 CYS HB2 10.00 A 2.96 0.44 1.2778e-57 4229 1 1 1 1 13 CYS HB3 16.10 A 2.89 0.46 0.0000e+00 4229 1 1 1 1 16 CYS HA 6.72 A 4.66 0.55 1.8007e-04 4229 1 1 1 1 16 CYS HB2 15.90 A 2.96 0.44 0.0000e+00 4229 1 1 1 1 16 CYS HB3 4.232 . 2.89 0.46 3.5297e-03 4229 1 1 1 1 20 CYS H 7.12 . 8.39 0.67 5.8023e-02 4229 1 1 1 1 20 CYS HA 4.98 . 4.66 0.55 5.6069e-01 4229 1 1 1 1 20 CYS HB2 5.481 A 2.96 0.44 1.0070e-08 4229 1 1 1 1 20 CYS HB3 11.06 A 2.89 0.46 1.4202e-70 4229 1 1 1 1 24 CYS HA 6.20 . 4.66 0.55 5.1103e-03 4229 1 1 1 1 24 CYS HB2 4.96 A 2.96 0.44 5.4817e-06 4229 1 1 1 1 24 CYS HB3 2.30 . 2.89 0.46 1.9963e-01 4229 1 1 1 1 33 TYR H 8.98 D 8.32 0.73 3.6594e-01 4229 1 1 1 1 33 TYR HA 5.01 D 4.63 0.56 4.9741e-01 4229 1 1 1 1 33 TYR HB2 2.291 D 2.91 0.37 9.4333e-02 4229 1 1 1 1 33 TYR HB3 3.012 D 2.84 0.39 6.5919e-01 4229 1 1 1 1 33 TYR HD1 6.18 D 6.93 0.3 1.2419e-02 4229 1 1 1 1 33 TYR HE1 6.25 D 6.7 0.23 5.0404e-02 4229 1 1 1 1 33 TYR HH 5.52 A 9.3 1.36 5.4457e-03 4229 1 1 1 1 39 CYS H 7.41 . 8.39 0.67 1.4355e-01 4229 1 1 1 1 39 CYS HB2 8.551 A 2.96 0.44 5.4195e-37 4229 1 1 1 1 39 CYS HB3 10.77 A 2.89 0.46 8.7995e-66 4229 1 1 1 1 42 CYS HA 9.25 A 4.66 0.55 7.0941e-17 4229 1 1 1 1 42 CYS HB2 9.401 A 2.96 0.44 1.5923e-48 4229 1 1 1 1 42 CYS HB3 15.30 A 2.89 0.46 0.0000e+00 4229 1 1 1 1 45 CYS HA 6.85 A 4.66 0.55 6.8390e-05 4229 1 1 1 1 45 CYS HB2 15.00 A 2.96 0.44 0.0000e+00 4229 1 1 1 1 45 CYS HB3 4.922 A 2.89 0.46 9.9899e-06 4229 1 1 1 1 49 CYS HA 3.90 . 4.66 0.55 1.6703e-01 4229 1 1 1 1 49 CYS HB2 9.001 A 2.96 0.44 6.7556e-43 4229 1 1 1 1 49 CYS HB3 13.15 A 2.89 0.46 0.0000e+00 4229 1 1 1 1 64 TRP H 8.24 D 8.29 0.79 9.4953e-01 4229 1 1 1 1 64 TRP HA 5.64 D 4.68 0.53 7.0091e-02 4229 1 1 1 1 64 TRP HB2 2.921 D 3.19 0.35 4.4215e-01 4229 1 1 1 1 64 TRP HB3 3.752 D 3.12 0.36 7.9164e-02 4229 1 1 1 1 64 TRP HD1 7.34 D 7.14 0.36 5.7851e-01 4229 1 1 1 1 64 TRP HE1 7.19 S 10.08 0.66 1.1934e-05 4229 1 1 1 1 64 TRP HE3 9.98 A 7.31 0.41 7.4060e-11 4229 1 1 1 1 64 TRP HZ2 7.46 D 7.28 0.33 5.8544e-01 4229 1 1 1 1 64 TRP HZ3 7.50 D 6.86 0.4 1.0960e-01 4229 1 1 1 1 64 TRP HH2 7.34 D 6.98 0.39 3.5597e-01 4229 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4229 _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 4229 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4229 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4229 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4229 _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_