data_AVS_bmrb_pdb_report_5086 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5086 _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 5086 1 1 1 1 14 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5086 1 1 1 1 22 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5086 1 1 1 1 54 TRP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5086 1 1 1 1 59 MET Anomalous Indeterminable Consistent Anomalous Indeterminable 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 5086 1 1 1 1 14 HIS H 6.72 . 8.25 0.74 3.8681e-02 5086 1 1 1 1 14 HIS HA 3.32 . 4.62 0.51 1.0803e-02 5086 1 1 1 1 14 HIS HB2 0.72 S 3.12 0.43 2.3860e-08 5086 1 1 1 1 14 HIS HB3 -0.17 M 3.11 0.45 3.1252e-13 5086 1 1 1 1 14 HIS HD1 8.95 . 10.14 3.5 7.3386e-01 5086 1 1 1 1 14 HIS HD2 0.79 M 7.08 0.5 2.7203e-36 5086 1 1 1 1 14 HIS HE1 0.63 M 8.08 0.57 4.8753e-39 5086 1 1 1 1 22 GLY H 6.57 . 8.34 0.74 1.6762e-02 5086 1 1 1 1 22 GLY HA2 3.70 . 3.95 0.4 5.3197e-01 5086 1 1 1 1 22 GLY HA3 0.09 M 3.93 0.4 7.9944e-22 5086 1 1 1 1 54 TRP H 10.56 . 8.35 0.84 8.5146e-03 5086 1 1 1 1 54 TRP HA 4.59 . 4.74 0.55 7.8506e-01 5086 1 1 1 1 54 TRP HB2 3.86 . 3.22 0.36 7.5440e-02 5086 1 1 1 1 54 TRP HB3 3.60 . 3.18 0.36 2.4334e-01 5086 1 1 1 1 54 TRP HD1 7.79 . 7.16 0.34 6.3891e-02 5086 1 1 1 1 54 TRP HE1 12.22 M 10.13 0.53 8.0336e-05 5086 1 1 1 1 54 TRP HE3 8.04 . 7.17 1.03 3.9830e-01 5086 1 1 1 1 54 TRP HZ2 7.04 . 7.14 0.89 9.1054e-01 5086 1 1 1 1 54 TRP HZ3 7.27 . 6.68 1.02 5.6297e-01 5086 1 1 1 1 54 TRP HH2 7.59 . 6.82 0.94 4.1270e-01 5086 1 1 1 1 59 MET H 8.57 . 8.26 0.6 6.0539e-01 5086 1 1 1 1 59 MET HA 3.61 . 4.39 0.46 8.9952e-02 5086 1 1 1 1 59 MET HB2 -0.61 S 2.03 0.38 3.7216e-12 5086 1 1 1 1 59 MET HB3 -2.59 M 2.01 0.36 2.1822e-37 5086 1 1 1 1 59 MET HG2 -1.08 M 2.44 0.36 1.4026e-22 5086 1 1 1 1 59 MET HG3 -3.36 M 2.41 0.4 3.6027e-47 5086 1 1 1 1 59 MET HE -2.89 M 1.86 0.47 5.1760e-24 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5086 _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 5086 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 5086 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5086 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5086 _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_