data_AVS_bmrb_pdb_report_4471 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4471 _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 18 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4471 1 1 1 1 78 MET Anomalous Suspicious Consistent Anomalous Suspicious Consistent . . 4471 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 4471 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 18 HIS C 172.7 . 175.25 1.97 1.9552e-01 4471 1 1 1 1 18 HIS CA 53.4 . 56.52 2.31 1.7681e-01 4471 1 1 1 1 18 HIS CB 31.7 . 30.24 2.07 4.8062e-01 4471 1 1 1 1 18 HIS CD2 127.3 . 120.49 3.42 4.6456e-02 4471 1 1 1 1 18 HIS CE1 134.8 . 137.71 2.12 1.6986e-01 4471 1 1 1 1 18 HIS H 6.56 . 8.24 0.68 1.3489e-02 4471 1 1 1 1 18 HIS HA 3.36 . 4.61 0.43 3.6494e-03 4471 1 1 1 1 18 HIS HB2 0.92 S 3.1 0.36 1.3993e-09 4471 1 1 1 1 18 HIS HB3 0.84 S 3.04 0.38 7.0607e-09 4471 1 1 1 1 18 HIS HD1 9.51 . 8.68 2.62 7.5140e-01 4471 1 1 1 1 18 HIS HD2 0.09 A 7 0.43 4.1564e-58 4471 1 1 1 1 18 HIS HE1 0.53 A 7.95 0.48 6.6292e-54 4471 1 1 1 1 18 HIS N 114.1 . 119.69 4 1.6226e-01 4471 1 1 1 1 18 HIS ND1 165.9 . 195.02 18.51 1.1567e-01 4471 1 1 1 1 78 MET C 176.1 . 176.18 2.09 9.6947e-01 4471 1 1 1 1 78 MET CA 56.2 . 56.11 2.23 9.6781e-01 4471 1 1 1 1 78 MET CB 27.9 . 32.99 2.24 2.3067e-02 4471 1 1 1 1 78 MET CG 27.2 S 32.01 1.24 1.0487e-04 4471 1 1 1 1 78 MET CE 16.3 . 17.07 1.58 6.2602e-01 4471 1 1 1 1 78 MET H 7.78 . 8.26 0.6 4.2371e-01 4471 1 1 1 1 78 MET HA 3.14 . 4.41 0.48 8.1490e-03 4471 1 1 1 1 78 MET HB2 -2.51 A 2.03 0.34 1.1386e-40 4471 1 1 1 1 78 MET HB3 -0.06 S 1.99 0.34 1.6456e-09 4471 1 1 1 1 78 MET HG2 -1.94 A 2.42 0.35 1.2787e-35 4471 1 1 1 1 78 MET HG3 -3.76 A 2.39 0.38 6.5181e-59 4471 1 1 1 1 78 MET HE1 -3.36 A 1.89 0.46 3.5991e-30 4471 1 1 1 1 78 MET HE2 -3.36 A 1.89 0.46 3.5991e-30 4471 1 1 1 1 78 MET HE3 -3.36 A 1.89 0.46 3.5991e-30 4471 1 1 1 1 78 MET N 124.0 . 120.09 3.57 2.7341e-01 4471 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 18 HIS TRP 0.51 4471 1 1 1 1 18 HIS CYS 0.38 4471 1 1 1 1 18 HIS HIS 0.09 4471 1 1 1 1 78 MET CYS 0.85 4471 1 1 1 1 78 MET ALA 0.14 4471 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4471 _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 4471 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4471 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4471 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4471 _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_