data_AVS_bmrb_pdb_report_5304 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5304 _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 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HG" 1.0000 5304 1 1 1 1 18 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5304 1 1 1 1 23 ALA Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 5304 1 1 1 1 25 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5304 1 1 1 1 56 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5304 1 1 1 1 74 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5304 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 5304 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 LEU H 8.28 . 8.23 0.65 9.3868e-01 5304 1 1 1 1 3 LEU HA 4.26 . 4.32 0.47 8.9842e-01 5304 1 1 1 1 3 LEU HB2 1.59 . 1.61 0.34 9.5309e-01 5304 1 1 1 1 3 LEU HB3 1.55 . 1.52 0.36 9.3359e-01 5304 1 1 1 1 3 LEU HG 4.74 A 1.51 0.33 1.2693e-22 5304 1 1 1 1 3 LEU HD11 0.86 . 0.75 0.28 6.9442e-01 5304 1 1 1 1 3 LEU HD12 0.86 . 0.75 0.28 6.9442e-01 5304 1 1 1 1 3 LEU HD13 0.86 . 0.75 0.28 6.9442e-01 5304 1 1 1 1 3 LEU HD21 0.80 . 0.73 0.29 8.0926e-01 5304 1 1 1 1 3 LEU HD22 0.80 . 0.73 0.29 8.0926e-01 5304 1 1 1 1 3 LEU HD23 0.80 . 0.73 0.29 8.0926e-01 5304 1 1 1 1 3 LEU N 122.37 . 121.86 3.9 8.9596e-01 5304 1 1 1 1 18 HIS H 6.97 . 8.24 0.68 6.1811e-02 5304 1 1 1 1 18 HIS HA 2.39 S 4.61 0.43 2.4330e-07 5304 1 1 1 1 18 HIS HB2 1.28 S 3.1 0.36 4.2914e-07 5304 1 1 1 1 18 HIS HB3 1.90 . 3.04 0.38 2.6998e-03 5304 1 1 1 1 18 HIS HD1 10.19 . 8.68 2.62 5.6439e-01 5304 1 1 1 1 18 HIS HD2 0.87 A 7 0.43 4.1246e-46 5304 1 1 1 1 18 HIS HE1 0.00 A 7.95 0.48 1.3008e-61 5304 1 1 1 1 18 HIS HE2 10.19 . 9.64 2.6 8.3247e-01 5304 1 1 1 1 18 HIS N 114.02 . 119.69 4 1.5634e-01 5304 1 1 1 1 23 ALA H 9.05 . 8.2 0.6 1.5658e-01 5304 1 1 1 1 23 ALA HA 4.09 . 4.26 0.44 6.9923e-01 5304 1 1 1 1 23 ALA HB1 1.71 . 1.35 0.26 1.6617e-01 5304 1 1 1 1 23 ALA HB2 1.71 . 1.35 0.26 1.6617e-01 5304 1 1 1 1 23 ALA HB3 1.71 . 1.35 0.26 1.6617e-01 5304 1 1 1 1 23 ALA N 155.14 A 123.23 3.54 1.9845e-19 5304 1 1 1 1 25 ALA H 7.41 . 8.2 0.6 1.8795e-01 5304 1 1 1 1 25 ALA HA 3.22 . 4.26 0.44 1.8097e-02 5304 1 1 1 1 25 ALA HB1 -1.39 A 1.35 0.26 5.7431e-26 5304 1 1 1 1 25 ALA HB2 -1.39 A 1.35 0.26 5.7431e-26 5304 1 1 1 1 25 ALA HB3 -1.39 A 1.35 0.26 5.7431e-26 5304 1 1 1 1 25 ALA N 125.59 . 123.23 3.54 5.0499e-01 5304 1 1 1 1 56 MET H 7.80 . 8.26 0.6 4.4328e-01 5304 1 1 1 1 56 MET HA 3.20 . 4.41 0.48 1.1708e-02 5304 1 1 1 1 56 MET HB2 -0.88 S 2.03 0.34 1.1403e-17 5304 1 1 1 1 56 MET HB3 -0.88 S 1.99 0.34 3.1416e-17 5304 1 1 1 1 56 MET HG2 -3.94 A 2.42 0.35 8.6906e-74 5304 1 1 1 1 56 MET HG3 -1.24 A 2.39 0.38 1.2644e-21 5304 1 1 1 1 56 MET HE1 -3.34 A 1.89 0.46 5.9282e-30 5304 1 1 1 1 56 MET HE2 -3.34 A 1.89 0.46 5.9282e-30 5304 1 1 1 1 56 MET HE3 -3.34 A 1.89 0.46 5.9282e-30 5304 1 1 1 1 56 MET N 120.12 . 120.09 3.57 9.9330e-01 5304 1 1 1 1 74 ILE H 8.77 . 8.28 0.68 4.7116e-01 5304 1 1 1 1 74 ILE HA 3.34 . 4.18 0.56 1.3361e-01 5304 1 1 1 1 74 ILE HB 2.12 . 1.78 0.29 2.4103e-01 5304 1 1 1 1 74 ILE HG21 0.94 . 0.77 0.27 5.2894e-01 5304 1 1 1 1 74 ILE HG22 0.94 . 0.77 0.27 5.2894e-01 5304 1 1 1 1 74 ILE HG23 0.94 . 0.77 0.27 5.2894e-01 5304 1 1 1 1 74 ILE HD11 2.93 A 0.68 0.29 8.5858e-15 5304 1 1 1 1 74 ILE HD12 2.93 A 0.68 0.29 8.5858e-15 5304 1 1 1 1 74 ILE HD13 2.93 A 0.68 0.29 8.5858e-15 5304 1 1 1 1 74 ILE N 119.16 . 121.46 4.28 5.9100e-01 5304 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5304 _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 5304 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5304 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5304 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5304 _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_