data_AVS_bmrb_pdb_report_6531 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6531 _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 6531 1 1 1 1 36 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6531 1 1 1 1 91 LYS Anomalous Consistent Consistent Consistent Anomalous 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 6531 1 1 1 1 36 ASN C 175.730 . 175.16 1.76 7.4604e-01 6531 1 1 1 1 36 ASN CA 53.784 . 53.43 1.94 8.5521e-01 6531 1 1 1 1 36 ASN CB 35.536 . 38.66 1.78 7.9250e-02 6531 1 1 1 1 36 ASN CG 173.472 M 176.61 1.33 1.8305e-02 6531 1 1 1 1 36 ASN H 7.886 . 8.37 0.65 4.5650e-01 6531 1 1 1 1 36 ASN HA 4.417 . 4.7 0.39 4.6806e-01 6531 1 1 1 1 36 ASN HB2 2.698 . 2.8 0.34 7.6418e-01 6531 1 1 1 1 36 ASN HB3 2.885 . 2.78 0.34 7.5746e-01 6531 1 1 1 1 36 ASN HD21 8.255 . 7.27 0.52 5.8195e-02 6531 1 1 1 1 36 ASN HD22 6.903 . 7.2 0.52 5.6790e-01 6531 1 1 1 1 36 ASN N 117.649 . 119.13 4.42 7.3757e-01 6531 1 1 1 1 36 ASN ND2 114.804 . 112.83 2.6 4.4771e-01 6531 1 1 1 1 91 LYS C 169.137 M 176.46 2.05 3.5400e-04 6531 1 1 1 1 91 LYS CA 52.806 . 56.84 2.25 7.2991e-02 6531 1 1 1 1 91 LYS CB 29.762 . 32.83 1.88 1.0270e-01 6531 1 1 1 1 91 LYS CG 21.848 . 24.91 1.31 1.9418e-02 6531 1 1 1 1 91 LYS CD 25.022 . 28.78 1.39 6.8593e-03 6531 1 1 1 1 91 LYS CE 39.744 . 41.78 0.98 3.7751e-02 6531 1 1 1 1 91 LYS HA 3.904 . 4.28 0.45 4.0341e-01 6531 1 1 1 1 91 LYS HB2 1.794 . 1.79 0.25 9.8723e-01 6531 1 1 1 1 91 LYS HB3 1.794 . 1.78 0.26 9.5706e-01 6531 1 1 1 1 91 LYS HG2 1.328 . 1.38 0.27 8.4728e-01 6531 1 1 1 1 91 LYS HG3 1.328 . 1.37 0.29 8.8485e-01 6531 1 1 1 1 91 LYS HD2 1.571 . 1.61 0.25 8.7603e-01 6531 1 1 1 1 91 LYS HD3 1.571 . 1.61 0.25 8.7603e-01 6531 1 1 1 1 91 LYS HE2 2.892 . 2.93 0.2 8.4931e-01 6531 1 1 1 1 91 LYS HE3 2.892 . 2.93 0.2 8.4931e-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 6531 1 1 1 1 36 ASN ASN 0.97 6531 1 1 1 1 36 ASN ASP 0.02 6531 1 1 1 1 91 LYS ALA 0.81 6531 1 1 1 1 91 LYS LEU 0.15 6531 1 1 1 1 91 LYS ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6531 _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 6531 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 6531 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6531 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6531 _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_