data_AVS_bmrb_pdb_report_4041 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4041 _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 4041 1 1 1 1 7 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4041 1 1 1 1 33 ASP Anomalous Consistent Consistent Consistent Anomalous 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 4041 1 1 1 1 7 GLN C 173.7 . 176.39 1.96 1.6992e-01 4041 1 1 1 1 7 GLN CA 52.69 . 56.62 2.19 7.2730e-02 4041 1 1 1 1 7 GLN CB 28.09 . 29.1 1.97 6.0817e-01 4041 1 1 1 1 7 GLN CG 32.56 . 33.72 1.1 2.9163e-01 4041 1 1 1 1 7 GLN CD 177.1 . 179.68 1.17 2.7445e-02 4041 1 1 1 1 7 GLN H 8.98 . 8.22 0.62 2.2027e-01 4041 1 1 1 1 7 GLN HA 5.04 . 4.28 0.44 8.4119e-02 4041 1 1 1 1 7 GLN HB2 1.30 . 2.05 0.28 7.3937e-03 4041 1 1 1 1 7 GLN HB3 -1.14 M 2.04 0.29 5.5980e-28 4041 1 1 1 1 7 GLN HG2 1.28 S 2.32 0.29 3.3552e-04 4041 1 1 1 1 7 GLN HG3 0.67 S 2.32 0.29 1.2730e-08 4041 1 1 1 1 7 GLN HE21 6.39 . 7.17 0.46 8.9952e-02 4041 1 1 1 1 7 GLN HE22 6.21 . 7.07 0.49 7.9242e-02 4041 1 1 1 1 7 GLN N 128.0 . 119.92 4.01 4.3909e-02 4041 1 1 1 1 7 GLN NE2 109.0 . 111.81 2.2 2.0151e-01 4041 1 1 1 1 33 ASP C 175.7 . 176.41 1.77 6.8832e-01 4041 1 1 1 1 33 ASP CA 52.26 . 54.52 2.1 2.8184e-01 4041 1 1 1 1 33 ASP CB 42.71 . 40.7 1.67 2.2875e-01 4041 1 1 1 1 33 ASP CG 181.6 M 178.41 1.84 8.2972e-02 4041 1 1 1 1 33 ASP H 8.23 . 8.33 0.57 8.6074e-01 4041 1 1 1 1 33 ASP HA 5.20 . 4.61 0.31 5.7011e-02 4041 1 1 1 1 33 ASP HB2 2.83 . 2.74 0.29 7.5630e-01 4041 1 1 1 1 33 ASP HB3 2.58 . 2.7 0.29 6.7903e-01 4041 1 1 1 1 33 ASP N 122.1 . 120.73 4.2 7.4428e-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 4041 1 1 1 1 7 GLN GLN 0.85 4041 1 1 1 1 7 GLN ASN 0.12 4041 1 1 1 1 7 GLN GLU 0.02 4041 1 1 1 1 33 ASP ASP 0.66 4041 1 1 1 1 33 ASP GLY 0.32 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4041 _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 4041 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 4041 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4041 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4041 _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_