data_AVS_bmrb_pdb_report_7000 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7000 _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 7000 1 1 1 1 25 HIS Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 7000 1 1 1 1 46 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7000 1 1 1 1 47 ASN Anomalous Consistent Consistent Anomalous Consistent 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 7000 1 1 1 1 25 HIS C 173.8 . 175.19 2.14 5.1599e-01 7000 1 1 1 1 25 HIS CA 54.9 . 56.37 2.4 5.4021e-01 7000 1 1 1 1 25 HIS CB 37.3 S 29.95 2.15 6.2943e-04 7000 1 1 1 1 25 HIS H 11.11 M 8.25 0.74 1.1115e-04 7000 1 1 1 1 25 HIS HA 5.86 . 4.62 0.51 1.5042e-02 7000 1 1 1 1 25 HIS HB2 3.22 . 3.12 0.43 8.1610e-01 7000 1 1 1 1 25 HIS HB3 3.07 . 3.11 0.45 9.2917e-01 7000 1 1 1 1 25 HIS N 121.1 . 119.44 4.52 7.1343e-01 7000 1 1 1 1 46 VAL C 178.7 . 175.69 2.03 1.3814e-01 7000 1 1 1 1 46 VAL CA 66.6 . 62.48 3.04 1.7533e-01 7000 1 1 1 1 46 VAL CB 30.4 . 32.66 1.91 2.3671e-01 7000 1 1 1 1 46 VAL CG1 22.8 . 21.38 1.53 3.5335e-01 7000 1 1 1 1 46 VAL CG2 19.7 . 21.31 1.76 3.6031e-01 7000 1 1 1 1 46 VAL H 11.54 M 8.29 0.71 4.7064e-06 7000 1 1 1 1 46 VAL HA 3.81 . 4.16 0.57 5.3919e-01 7000 1 1 1 1 46 VAL HB 2.05 . 1.99 0.33 8.5573e-01 7000 1 1 1 1 46 VAL HG1 0.53 . 0.84 0.27 2.5091e-01 7000 1 1 1 1 46 VAL HG2 0.49 . 0.83 0.29 2.4103e-01 7000 1 1 1 1 46 VAL N 124.2 . 121.02 4.96 5.2144e-01 7000 1 1 1 1 47 ASN C 178.5 . 175.16 1.76 5.7732e-02 7000 1 1 1 1 47 ASN CA 56.0 . 53.43 1.94 1.8526e-01 7000 1 1 1 1 47 ASN CB 42.3 . 38.66 1.78 4.0860e-02 7000 1 1 1 1 47 ASN H 10.96 S 8.37 0.65 6.7590e-05 7000 1 1 1 1 47 ASN HA 4.42 . 4.7 0.39 4.7279e-01 7000 1 1 1 1 47 ASN HB2 3.42 . 2.8 0.34 6.8223e-02 7000 1 1 1 1 47 ASN HB3 2.41 . 2.78 0.34 2.7649e-01 7000 1 1 1 1 47 ASN HD21 9.66 M 7.27 0.52 4.3036e-06 7000 1 1 1 1 47 ASN HD22 7.55 . 7.2 0.52 5.0090e-01 7000 1 1 1 1 47 ASN N 118.8 . 119.13 4.42 9.4048e-01 7000 1 1 1 1 47 ASN ND2 119.9 . 112.83 2.6 6.5434e-03 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 7000 1 1 1 1 25 HIS ASN 0.34 7000 1 1 1 1 25 HIS GLU 0.21 7000 1 1 1 1 25 HIS TYR 0.21 7000 1 1 1 1 25 HIS ASP 0.07 7000 1 1 1 1 25 HIS MET 0.07 7000 1 1 1 1 25 HIS ILE 0.02 7000 1 1 1 1 25 HIS LYS 0.02 7000 1 1 1 1 25 HIS LEU 0.01 7000 1 1 1 1 46 VAL VAL 0.99 7000 1 1 1 1 47 ASN LEU 0.29 7000 1 1 1 1 47 ASN LYS 0.23 7000 1 1 1 1 47 ASN ARG 0.2 7000 1 1 1 1 47 ASN ASP 0.14 7000 1 1 1 1 47 ASN TYR 0.08 7000 1 1 1 1 47 ASN ASN 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7000 _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 7000 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 7000 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7000 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7000 _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_