data_AVS_bmrb_pdb_report_16449 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16449 _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 3 TYR Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 16449 1 1 1 1 28 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16449 1 1 1 1 51 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16449 1 1 1 2 1 DC UNSUPPORTED . . . . . . . 16449 1 1 1 2 2 DA UNSUPPORTED . . . . . . . 16449 1 1 1 2 3 DG UNSUPPORTED . . . . . . . 16449 1 1 1 2 4 DT UNSUPPORTED . . . . . . . 16449 1 1 1 2 5 DG UNSUPPORTED . . . . . . . 16449 1 1 1 2 6 DG UNSUPPORTED . . . . . . . 16449 1 1 1 2 7 DC UNSUPPORTED . . . . . . . 16449 1 1 1 2 8 DT UNSUPPORTED . . . . . . . 16449 1 1 1 2 9 DG UNSUPPORTED . . . . . . . 16449 1 1 1 2 10 DA UNSUPPORTED . . . . . . . 16449 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 3 TYR CA 58.990 . 58.13 2.51 7.3188e-01 16449 1 1 1 1 3 TYR CB 40.218 . 39.32 2.16 6.7760e-01 16449 1 1 1 1 3 TYR CD1 134.283 . 132.77 1.17 1.9595e-01 16449 1 1 1 1 3 TYR CD2 134.283 . 132.73 1.3 2.3224e-01 16449 1 1 1 1 3 TYR CE1 134.400 S 117.93 1.19 1.4552e-43 16449 1 1 1 1 3 TYR CE2 134.400 A 117.9 1.18 1.9782e-44 16449 1 1 1 1 3 TYR HA 4.646 . 4.63 0.56 9.7721e-01 16449 1 1 1 1 3 TYR HB2 3.021 . 2.91 0.37 7.6418e-01 16449 1 1 1 1 3 TYR HB3 3.021 . 2.84 0.39 6.4257e-01 16449 1 1 1 1 3 TYR HD1 7.128 . 6.93 0.3 5.0925e-01 16449 1 1 1 1 3 TYR HD2 7.128 . 6.93 0.3 5.0925e-01 16449 1 1 1 1 3 TYR HE1 6.840 . 6.7 0.23 5.4273e-01 16449 1 1 1 1 3 TYR HE2 6.840 . 6.71 0.23 5.7193e-01 16449 1 1 1 1 28 HIS CB 34.126 . 30.24 2.07 6.0478e-02 16449 1 1 1 1 28 HIS H 7.830 . 8.24 0.68 5.4655e-01 16449 1 1 1 1 28 HIS HA 4.551 . 4.61 0.43 8.9087e-01 16449 1 1 1 1 28 HIS HB2 3.368 . 3.1 0.36 4.5661e-01 16449 1 1 1 1 28 HIS HB3 3.045 . 3.04 0.38 9.8950e-01 16449 1 1 1 1 28 HIS HD2 8.025 . 7 0.43 1.7139e-02 16449 1 1 1 1 28 HIS HE1 8.349 . 7.95 0.48 4.0583e-01 16449 1 1 1 1 28 HIS N 115.130 . 119.69 4 2.5429e-01 16449 1 1 1 1 28 HIS NE2 229.420 A 182.41 14.4 1.0963e-03 16449 1 1 1 1 51 ALA C 56.633 A 177.74 2.13 0.0000e+00 16449 1 1 1 1 51 ALA CA 56.488 . 53.14 1.98 9.0854e-02 16449 1 1 1 1 51 ALA CB 18.661 . 19.01 1.83 8.4875e-01 16449 1 1 1 1 51 ALA H 8.529 . 8.2 0.6 5.8346e-01 16449 1 1 1 1 51 ALA HA 4.280 . 4.26 0.44 9.6375e-01 16449 1 1 1 1 51 ALA HB1 1.557 . 1.35 0.26 4.2594e-01 16449 1 1 1 1 51 ALA HB2 1.557 . 1.35 0.26 4.2594e-01 16449 1 1 1 1 51 ALA HB3 1.557 . 1.35 0.26 4.2594e-01 16449 1 1 1 1 51 ALA N 123.460 . 123.23 3.54 9.4820e-01 16449 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 3 TYR CYS 0.97 16449 1 1 1 1 3 TYR PHE 0.02 16449 1 1 1 1 28 HIS CYS 0.23 16449 1 1 1 1 28 HIS GLN 0.22 16449 1 1 1 1 28 HIS MET 0.18 16449 1 1 1 1 28 HIS LYS 0.13 16449 1 1 1 1 28 HIS VAL 0.12 16449 1 1 1 1 28 HIS GLU 0.02 16449 1 1 1 1 28 HIS ARG 0.01 16449 1 1 1 1 28 HIS HIS 0.01 16449 1 1 1 1 28 HIS PRO 0.01 16449 1 1 1 1 51 ALA MET 0.57 16449 1 1 1 1 51 ALA ALA 0.22 16449 1 1 1 1 51 ALA ILE 0.1 16449 1 1 1 1 51 ALA CYS 0.05 16449 1 1 1 1 51 ALA VAL 0.02 16449 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16449 _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 16449 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16449 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16449 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16449 _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_