data_AVS_bmrb_pdb_report_27869 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 27869 _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 46 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27869 1 1 1 1 61 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 27869 1 1 1 1 83 ASN Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 27869 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 27869 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 46 MET C 178.045 . 176.18 2.09 3.7221e-01 27869 1 1 1 1 46 MET CA 56.879 . 56.11 2.23 7.3021e-01 27869 1 1 1 1 46 MET CB 30.730 . 32.99 2.24 3.1301e-01 27869 1 1 1 1 46 MET CG 34.610 . 32.01 1.24 3.6014e-02 27869 1 1 1 1 46 MET H 11.805 S 8.26 0.6 3.4559e-09 27869 1 1 1 1 46 MET HA 6.322 S 4.41 0.48 6.7955e-05 27869 1 1 1 1 46 MET HB2 2.561 . 2.03 0.34 1.1834e-01 27869 1 1 1 1 46 MET HB3 2.801 . 1.99 0.34 1.7065e-02 27869 1 1 1 1 46 MET HG2 4.014 S 2.42 0.35 5.2564e-06 27869 1 1 1 1 46 MET HG3 4.471 A 2.39 0.38 4.3427e-08 27869 1 1 1 1 46 MET N 122.758 . 120.09 3.57 4.5486e-01 27869 1 1 1 1 61 PRO C 178.186 . 176.75 1.51 3.4161e-01 27869 1 1 1 1 61 PRO CA 61.936 . 63.33 1.52 3.5909e-01 27869 1 1 1 1 61 PRO CB 33.184 . 31.85 1.18 2.5826e-01 27869 1 1 1 1 61 PRO CG 24.307 . 27.17 1.09 8.6241e-03 27869 1 1 1 1 61 PRO CD 49.498 . 50.32 0.99 4.0637e-01 27869 1 1 1 1 61 PRO HA 2.736 S 4.4 0.33 4.5967e-07 27869 1 1 1 1 61 PRO HB2 0.456 S 2.08 0.35 3.4841e-06 27869 1 1 1 1 61 PRO HB3 0.651 S 2 0.36 1.7880e-04 27869 1 1 1 1 61 PRO HG2 -1.042 A 1.93 0.31 9.0598e-22 27869 1 1 1 1 61 PRO HG3 0.300 S 1.9 0.33 1.2441e-06 27869 1 1 1 1 61 PRO HD2 0.851 S 3.65 0.35 1.2734e-15 27869 1 1 1 1 61 PRO HD3 2.583 . 3.61 0.39 8.4551e-03 27869 1 1 1 1 83 ASN C 181.502 S 175.27 1.79 4.9849e-04 27869 1 1 1 1 83 ASN CA 57.591 . 53.54 1.88 3.1178e-02 27869 1 1 1 1 83 ASN CB 40.235 . 38.69 1.69 3.6061e-01 27869 1 1 1 1 83 ASN H 10.746 S 8.34 0.63 1.3397e-04 27869 1 1 1 1 83 ASN HA 6.772 A 4.67 0.36 5.2550e-09 27869 1 1 1 1 83 ASN HB2 4.644 A 2.81 0.31 3.2961e-09 27869 1 1 1 1 83 ASN HB3 5.806 A 2.75 0.33 2.0328e-20 27869 1 1 1 1 83 ASN N 122.285 . 118.93 4.03 4.0512e-01 27869 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 46 MET CYS 0.32 27869 1 1 1 1 46 MET GLN 0.27 27869 1 1 1 1 46 MET GLU 0.23 27869 1 1 1 1 46 MET LYS 0.1 27869 1 1 1 1 46 MET MET 0.05 27869 1 1 1 1 61 PRO CYS 0.91 27869 1 1 1 1 61 PRO PRO 0.07 27869 1 1 1 1 83 ASN PHE 0.28 27869 1 1 1 1 83 ASN TYR 0.26 27869 1 1 1 1 83 ASN CYS 0.12 27869 1 1 1 1 83 ASN LEU 0.1 27869 1 1 1 1 83 ASN ASP 0.09 27869 1 1 1 1 83 ASN ILE 0.06 27869 1 1 1 1 83 ASN LYS 0.03 27869 1 1 1 1 83 ASN ASN 0.01 27869 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 27869 _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 27869 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 27869 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 27869 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 27869 _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_