data_AVS_bmrb_pdb_report_16466 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16466 _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 29 TRP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16466 1 1 1 1 37 HIS Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 16466 1 1 1 1 40 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HB3" 0.9955 16466 1 1 1 1 47 ARG Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16466 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 29 TRP H 7.982 . 8.35 0.84 6.6132e-01 16466 1 1 1 1 29 TRP HA 4.198 . 4.74 0.55 3.2440e-01 16466 1 1 1 1 29 TRP HB2 1.265 S 3.22 0.36 5.6179e-08 16466 1 1 1 1 29 TRP HB3 2.931 . 3.18 0.36 4.8915e-01 16466 1 1 1 1 29 TRP HD1 7.245 . 7.16 0.34 8.0259e-01 16466 1 1 1 1 29 TRP HE1 11.918 A 10.13 0.53 7.4196e-04 16466 1 1 1 1 29 TRP HE3 8.264 . 7.17 1.03 2.8817e-01 16466 1 1 1 1 29 TRP HZ2 7.633 . 7.14 0.89 5.7962e-01 16466 1 1 1 1 29 TRP HZ3 6.896 . 6.68 1.02 8.3229e-01 16466 1 1 1 1 29 TRP HH2 5.159 . 6.82 0.94 7.7225e-02 16466 1 1 1 1 29 TRP N 123.876 . 121.87 4.58 6.6139e-01 16466 1 1 1 1 29 TRP NE1 132.638 . 129.48 2.56 2.1735e-01 16466 1 1 1 1 37 HIS H 8.487 . 8.25 0.74 7.4876e-01 16466 1 1 1 1 37 HIS HA 4.969 . 4.62 0.51 4.9378e-01 16466 1 1 1 1 37 HIS HB2 2.765 . 3.12 0.43 4.0904e-01 16466 1 1 1 1 37 HIS HB3 3.071 . 3.11 0.45 9.3094e-01 16466 1 1 1 1 37 HIS HD1 11.580 . 10.14 3.5 6.8076e-01 16466 1 1 1 1 37 HIS HD2 7.104 . 7.08 0.5 9.6172e-01 16466 1 1 1 1 37 HIS HE1 9.555 . 8.08 0.57 9.6614e-03 16466 1 1 1 1 37 HIS N 118.654 . 119.44 4.52 8.6195e-01 16466 1 1 1 1 37 HIS ND1 103.266 A 190.74 22.84 1.2822e-04 16466 1 1 1 1 40 PHE H 8.158 . 8.42 0.74 7.2330e-01 16466 1 1 1 1 40 PHE HA 4.099 . 4.62 0.58 3.6904e-01 16466 1 1 1 1 40 PHE HB2 3.413 . 2.99 0.37 2.5294e-01 16466 1 1 1 1 40 PHE HB3 4.360 A 2.97 0.38 2.5430e-04 16466 1 1 1 1 40 PHE HD1 7.377 . 6.91 0.82 5.6901e-01 16466 1 1 1 1 40 PHE HD2 7.377 . 6.89 0.86 5.7120e-01 16466 1 1 1 1 40 PHE HE1 7.442 . 6.95 0.82 5.4851e-01 16466 1 1 1 1 40 PHE HE2 7.442 . 6.94 0.86 5.5941e-01 16466 1 1 1 1 40 PHE HZ 7.392 . 6.92 0.8 5.5519e-01 16466 1 1 1 1 40 PHE N 116.320 . 120.69 4.18 2.9581e-01 16466 1 1 1 1 47 ARG H 8.778 . 8.24 0.6 3.6990e-01 16466 1 1 1 1 47 ARG HA 4.594 . 4.27 0.44 4.6151e-01 16466 1 1 1 1 47 ARG HB2 1.752 . 1.79 0.28 8.9205e-01 16466 1 1 1 1 47 ARG HB3 2.100 . 1.78 0.28 2.5310e-01 16466 1 1 1 1 47 ARG HG2 1.584 . 1.58 0.27 9.8818e-01 16466 1 1 1 1 47 ARG HD2 3.218 . 3.13 0.23 7.0201e-01 16466 1 1 1 1 47 ARG HD3 4.788 A 3.13 0.22 4.8326e-14 16466 1 1 1 1 47 ARG HE 7.297 . 7.32 0.52 9.6472e-01 16466 1 1 1 1 47 ARG N 117.742 . 120.61 3.9 4.6211e-01 16466 1 1 1 1 47 ARG NE 116.961 . 89.8 12.83 3.4261e-02 16466 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16466 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _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 16466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16466 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16466 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16466 _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_