data_AVS_bmrb_pdb_report_25660 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25660 _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 . . 25660 1 1 1 1 48 CMF UNSUPPORTED . . . . . . . 25660 1 1 1 1 80 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25660 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 25660 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 173.588 . 175.25 1.97 3.9886e-01 25660 1 1 1 1 18 HIS CA 53.514 . 56.52 2.31 1.9316e-01 25660 1 1 1 1 18 HIS CB 31.916 . 30.24 2.07 4.1813e-01 25660 1 1 1 1 18 HIS H 6.223 . 8.24 0.68 3.0153e-03 25660 1 1 1 1 18 HIS HA 3.622 . 4.61 0.43 2.1580e-02 25660 1 1 1 1 18 HIS HB2 0.996 S 3.1 0.36 5.0826e-09 25660 1 1 1 1 18 HIS HB3 0.660 S 3.04 0.38 3.7726e-10 25660 1 1 1 1 18 HIS HD1 9.464 . 8.68 2.62 7.6476e-01 25660 1 1 1 1 18 HIS HD2 0.010 A 7 0.43 2.0315e-59 25660 1 1 1 1 18 HIS HE1 0.381 A 7.95 0.48 5.1050e-56 25660 1 1 1 1 18 HIS N 113.603 . 119.69 4 1.2807e-01 25660 1 1 1 1 80 MET C 171.833 . 176.18 2.09 3.7534e-02 25660 1 1 1 1 80 MET CA 55.863 . 56.11 2.23 9.1181e-01 25660 1 1 1 1 80 MET CB 27.552 . 32.99 2.24 1.5196e-02 25660 1 1 1 1 80 MET H 7.384 . 8.26 0.6 1.4429e-01 25660 1 1 1 1 80 MET HA 2.934 . 4.41 0.48 2.1050e-03 25660 1 1 1 1 80 MET HB2 -0.261 S 2.03 0.34 1.6032e-11 25660 1 1 1 1 80 MET HB3 -2.814 A 1.99 0.34 2.5023e-45 25660 1 1 1 1 80 MET HG2 -2.050 A 2.42 0.35 2.3677e-37 25660 1 1 1 1 80 MET HG3 -3.750 A 2.39 0.38 9.9916e-59 25660 1 1 1 1 80 MET HE1 -3.429 A 1.89 0.46 6.3420e-31 25660 1 1 1 1 80 MET HE2 -3.429 A 1.89 0.46 6.3420e-31 25660 1 1 1 1 80 MET HE3 -3.429 A 1.89 0.46 6.3420e-31 25660 1 1 1 1 80 MET N 123.515 . 120.09 3.57 3.3737e-01 25660 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 MET 0.23 25660 1 1 1 1 18 HIS CYS 0.16 25660 1 1 1 1 18 HIS HIS 0.14 25660 1 1 1 1 18 HIS ARG 0.13 25660 1 1 1 1 18 HIS LYS 0.12 25660 1 1 1 1 18 HIS TRP 0.08 25660 1 1 1 1 18 HIS GLN 0.05 25660 1 1 1 1 18 HIS GLU 0.04 25660 1 1 1 1 80 MET ARG 0.2 25660 1 1 1 1 80 MET LEU 0.17 25660 1 1 1 1 80 MET GLN 0.14 25660 1 1 1 1 80 MET CYS 0.12 25660 1 1 1 1 80 MET HIS 0.09 25660 1 1 1 1 80 MET LYS 0.08 25660 1 1 1 1 80 MET TRP 0.08 25660 1 1 1 1 80 MET GLU 0.06 25660 1 1 1 1 80 MET ILE 0.02 25660 1 1 1 1 80 MET MET 0.01 25660 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25660 _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 25660 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25660 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25660 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25660 _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_