data_AVS_bmrb_pdb_report_5597 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5597 _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 15 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5597 1 1 1 1 24 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5597 1 1 1 1 50 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HG3" 0.9991 5597 1 1 1 1 51 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5597 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 5597 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 15 HIS H 6.12 . 8.24 0.68 1.8230e-03 5597 1 1 1 1 15 HIS HA 2.58 S 4.61 0.43 2.3477e-06 5597 1 1 1 1 15 HIS HB2 1.30 S 3.1 0.36 5.7330e-07 5597 1 1 1 1 15 HIS HB3 0.87 S 3.04 0.38 1.1263e-08 5597 1 1 1 1 15 HIS HD1 9.56 . 8.68 2.62 7.3696e-01 5597 1 1 1 1 15 HIS HD2 0.47 A 7 0.43 4.3752e-52 5597 1 1 1 1 15 HIS HE1 0.50 A 7.95 0.48 2.5077e-54 5597 1 1 1 1 15 HIS N 112.87 . 119.69 4 8.8194e-02 5597 1 1 1 1 15 HIS ND1 164.58 . 195.02 18.51 1.0007e-01 5597 1 1 1 1 24 ALA H 7.30 . 8.2 0.6 1.3361e-01 5597 1 1 1 1 24 ALA HA 4.17 . 4.26 0.44 8.3793e-01 5597 1 1 1 1 24 ALA HB1 -1.64 A 1.35 0.26 1.3192e-30 5597 1 1 1 1 24 ALA HB2 -1.64 A 1.35 0.26 1.3192e-30 5597 1 1 1 1 24 ALA HB3 -1.64 A 1.35 0.26 1.3192e-30 5597 1 1 1 1 24 ALA N 125.11 . 123.23 3.54 5.9537e-01 5597 1 1 1 1 50 MET H 8.10 . 8.26 0.6 7.8973e-01 5597 1 1 1 1 50 MET HA 3.06 . 4.41 0.48 4.9158e-03 5597 1 1 1 1 50 MET HB2 -0.59 S 2.03 0.34 1.2994e-14 5597 1 1 1 1 50 MET HB3 -2.70 A 1.99 0.34 2.7652e-43 5597 1 1 1 1 50 MET HG2 -1.77 A 2.42 0.35 5.0157e-33 5597 1 1 1 1 50 MET HG3 3.55 . 2.39 0.38 2.2684e-03 5597 1 1 1 1 50 MET HE1 -3.18 A 1.89 0.46 3.0020e-28 5597 1 1 1 1 50 MET HE2 -3.18 A 1.89 0.46 3.0020e-28 5597 1 1 1 1 50 MET HE3 -3.18 A 1.89 0.46 3.0020e-28 5597 1 1 1 1 50 MET N 125.23 . 120.09 3.57 1.4993e-01 5597 1 1 1 1 51 PRO HA 3.74 . 4.4 0.33 4.5500e-02 5597 1 1 1 1 51 PRO HB2 1.85 . 2.08 0.35 5.1109e-01 5597 1 1 1 1 51 PRO HG2 1.26 . 1.93 0.31 3.0673e-02 5597 1 1 1 1 51 PRO HD2 7.67 A 3.65 0.35 1.5564e-30 5597 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5597 _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 5597 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5597 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5597 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5597 _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_