data_AVS_bmrb_pdb_report_5406 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5406 _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 . . 5406 1 1 1 1 29 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5406 1 1 1 1 46 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5406 1 1 1 1 80 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5406 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 5406 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 CA 54.19 . 56.52 2.31 3.1314e-01 5406 1 1 1 1 18 HIS CB 32.45 . 30.24 2.07 2.8569e-01 5406 1 1 1 1 18 HIS H 6.358 . 8.24 0.68 5.6463e-03 5406 1 1 1 1 18 HIS HA 3.695 . 4.61 0.43 3.3345e-02 5406 1 1 1 1 18 HIS HB2 0.782 S 3.1 0.36 1.2035e-10 5406 1 1 1 1 18 HIS HB3 1.106 S 3.04 0.38 3.5906e-07 5406 1 1 1 1 18 HIS HD1 9.676 . 8.68 2.62 7.0383e-01 5406 1 1 1 1 18 HIS HD2 0.135 A 7 0.43 2.2362e-57 5406 1 1 1 1 18 HIS HE1 0.514 A 7.95 0.48 3.9492e-54 5406 1 1 1 1 18 HIS N 113.697 . 119.69 4 1.3407e-01 5406 1 1 1 1 29 GLY CA 41.453 . 45.35 1.34 3.6351e-03 5406 1 1 1 1 29 GLY H 7.785 . 8.33 0.65 4.0177e-01 5406 1 1 1 1 29 GLY HA2 -0.003 A 3.97 0.37 6.7609e-27 5406 1 1 1 1 29 GLY HA3 3.658 . 3.9 0.37 5.1308e-01 5406 1 1 1 1 29 GLY N 106.719 . 109.67 3.87 4.4574e-01 5406 1 1 1 1 46 TYR CA 57.923 . 58.13 2.51 9.3427e-01 5406 1 1 1 1 46 TYR CB 39.623 . 39.32 2.16 8.8844e-01 5406 1 1 1 1 46 TYR H 7.156 . 8.32 0.73 1.1082e-01 5406 1 1 1 1 46 TYR HA 4.074 . 4.63 0.56 3.2078e-01 5406 1 1 1 1 46 TYR HB2 0.995 S 2.91 0.37 2.2709e-07 5406 1 1 1 1 46 TYR HB3 2.262 . 2.84 0.39 1.3833e-01 5406 1 1 1 1 46 TYR HD1 6.2 . 6.93 0.3 1.4961e-02 5406 1 1 1 1 46 TYR HD2 4.832 A 6.93 0.3 2.6843e-12 5406 1 1 1 1 46 TYR HE1 6.884 . 6.7 0.23 4.2371e-01 5406 1 1 1 1 46 TYR HE2 6.2 . 6.71 0.23 2.6596e-02 5406 1 1 1 1 46 TYR N 119.774 . 120.52 4.2 8.5902e-01 5406 1 1 1 1 80 MET CA 56.312 . 56.11 2.23 9.2782e-01 5406 1 1 1 1 80 MET CB 27.399 . 32.99 2.24 1.2561e-02 5406 1 1 1 1 80 MET H 7.141 . 8.26 0.6 6.2182e-02 5406 1 1 1 1 80 MET HA 3.14 . 4.41 0.48 8.1490e-03 5406 1 1 1 1 80 MET HB2 -0.225 S 2.03 0.34 3.3038e-11 5406 1 1 1 1 80 MET HB3 -1.88 A 1.99 0.34 5.1199e-30 5406 1 1 1 1 80 MET HG2 -2.564 A 2.42 0.35 5.1727e-46 5406 1 1 1 1 80 MET HG3 -3.729 A 2.39 0.38 2.4448e-58 5406 1 1 1 1 80 MET HE1 -3.276 A 1.89 0.46 2.8905e-29 5406 1 1 1 1 80 MET HE2 -3.276 A 1.89 0.46 2.8905e-29 5406 1 1 1 1 80 MET HE3 -3.276 A 1.89 0.46 2.8905e-29 5406 1 1 1 1 80 MET N 123.442 . 120.09 3.57 3.4776e-01 5406 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 5406 1 1 1 1 18 HIS CYS 0.16 5406 1 1 1 1 18 HIS LYS 0.15 5406 1 1 1 1 18 HIS HIS 0.11 5406 1 1 1 1 18 HIS ARG 0.11 5406 1 1 1 1 18 HIS GLN 0.09 5406 1 1 1 1 18 HIS TRP 0.06 5406 1 1 1 1 18 HIS GLU 0.04 5406 1 1 1 1 29 GLY ASP 0.22 5406 1 1 1 1 29 GLY LEU 0.2 5406 1 1 1 1 29 GLY LYS 0.18 5406 1 1 1 1 29 GLY PHE 0.14 5406 1 1 1 1 29 GLY TYR 0.1 5406 1 1 1 1 29 GLY ILE 0.05 5406 1 1 1 1 29 GLY CYS 0.04 5406 1 1 1 1 29 GLY ASN 0.03 5406 1 1 1 1 29 GLY ARG 0.01 5406 1 1 1 1 46 TYR TYR 0.29 5406 1 1 1 1 46 TYR PHE 0.29 5406 1 1 1 1 46 TYR CYS 0.14 5406 1 1 1 1 46 TYR ILE 0.1 5406 1 1 1 1 46 TYR ASP 0.06 5406 1 1 1 1 46 TYR LEU 0.06 5406 1 1 1 1 46 TYR ASN 0.01 5406 1 1 1 1 80 MET ARG 0.21 5406 1 1 1 1 80 MET LEU 0.17 5406 1 1 1 1 80 MET GLN 0.13 5406 1 1 1 1 80 MET CYS 0.12 5406 1 1 1 1 80 MET HIS 0.08 5406 1 1 1 1 80 MET TRP 0.08 5406 1 1 1 1 80 MET LYS 0.07 5406 1 1 1 1 80 MET GLU 0.06 5406 1 1 1 1 80 MET ILE 0.03 5406 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5406 _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 5406 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5406 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5406 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5406 _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_