data_AVS_bmrb_pdb_report_4189 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4189 _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 Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4189 1 1 1 1 29 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4189 1 1 1 1 47 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4189 1 1 1 1 58 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4189 1 1 1 1 67 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD1 > HA" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HD2 > HA" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HE1 > HA" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HE2 > HA" 0.9994 4189 1 1 1 1 67 TYR . . . . . . "HD1 > HB2" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HD2 > HB2" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HE1 > HB2" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HE2 > HB2" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HD1 > HB3" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HD2 > HB3" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HE1 > HB3" 1.0000 4189 1 1 1 1 67 TYR . . . . . . "HE2 > HB3" 1.0000 4189 1 1 1 1 80 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4189 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 4189 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 H 6.39 . 8.24 0.68 6.5166e-03 4189 1 1 1 1 18 HIS HA 3.69 . 4.61 0.43 3.2392e-02 4189 1 1 1 1 18 HIS HB2 1.07 S 3.1 0.36 1.7115e-08 4189 1 1 1 1 18 HIS HB3 0.78 S 3.04 0.38 2.7249e-09 4189 1 1 1 1 18 HIS HD1 9.63 . 8.68 2.62 7.1691e-01 4189 1 1 1 1 18 HIS HD2 0.12 A 7 0.43 1.2778e-57 4189 1 1 1 1 18 HIS HE1 0.41 A 7.95 0.48 1.3262e-55 4189 1 1 1 1 29 GLY H 7.44 . 8.33 0.65 1.7093e-01 4189 1 1 1 1 29 GLY HA2 -0.20 A 3.97 0.37 1.8400e-29 4189 1 1 1 1 29 GLY HA3 3.69 . 3.9 0.37 5.7033e-01 4189 1 1 1 1 47 THR H 7.33 . 8.24 0.62 1.4217e-01 4189 1 1 1 1 47 THR HA 4.28 . 4.46 0.48 7.0766e-01 4189 1 1 1 1 47 THR HB 3.75 . 4.17 0.33 2.0311e-01 4189 1 1 1 1 47 THR HG1 9.49 A 4.92 1.58 3.8230e-03 4189 1 1 1 1 47 THR HG21 1.12 . 1.14 0.23 9.3071e-01 4189 1 1 1 1 47 THR HG22 1.12 . 1.14 0.23 9.3071e-01 4189 1 1 1 1 47 THR HG23 1.12 . 1.14 0.23 9.3071e-01 4189 1 1 1 1 58 THR H 8.20 . 8.24 0.62 9.4856e-01 4189 1 1 1 1 58 THR HA 4.22 . 4.46 0.48 6.1707e-01 4189 1 1 1 1 58 THR HB 3.78 . 4.17 0.33 2.3728e-01 4189 1 1 1 1 58 THR HG1 11.01 A 4.92 1.58 1.1600e-04 4189 1 1 1 1 58 THR HG21 0.97 . 1.14 0.23 4.5983e-01 4189 1 1 1 1 58 THR HG22 0.97 . 1.14 0.23 4.5983e-01 4189 1 1 1 1 58 THR HG23 0.97 . 1.14 0.23 4.5983e-01 4189 1 1 1 1 67 TYR H 8.27 . 8.32 0.73 9.4539e-01 4189 1 1 1 1 67 TYR HA 3.64 . 4.63 0.56 7.7085e-02 4189 1 1 1 1 67 TYR HB2 2.71 . 2.91 0.37 5.8882e-01 4189 1 1 1 1 67 TYR HB3 3.36 . 2.84 0.39 1.8242e-01 4189 1 1 1 1 67 TYR HD1 0.73 A 6.93 0.3 0.0000e+00 4189 1 1 1 1 67 TYR HD2 0.94 A 6.93 0.3 1.0739e-88 4189 1 1 1 1 67 TYR HE1 0.10 A 6.7 0.23 0.0000e+00 4189 1 1 1 1 67 TYR HE2 0.43 A 6.71 0.23 0.0000e+00 4189 1 1 1 1 67 TYR HH 3.07 A 9.3 1.36 4.6302e-06 4189 1 1 1 1 80 MET H 7.13 . 8.26 0.6 5.9655e-02 4189 1 1 1 1 80 MET HA 3.10 . 4.41 0.48 6.3495e-03 4189 1 1 1 1 80 MET HB2 -0.22 S 2.03 0.34 3.6496e-11 4189 1 1 1 1 80 MET HB3 -2.64 A 1.99 0.34 3.1454e-42 4189 1 1 1 1 80 MET HG2 -1.89 A 2.42 0.35 7.5884e-35 4189 1 1 1 1 80 MET HG3 -3.77 A 2.39 0.38 4.2491e-59 4189 1 1 1 1 80 MET HE1 -3.30 A 1.89 0.46 1.5993e-29 4189 1 1 1 1 80 MET HE2 -3.30 A 1.89 0.46 1.5993e-29 4189 1 1 1 1 80 MET HE3 -3.30 A 1.89 0.46 1.5993e-29 4189 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4189 _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 4189 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4189 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4189 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4189 _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_