data_AVS_bmrb_pdb_report_5684 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5684 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5684 1 1 1 1 35 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5684 1 1 1 1 72 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5684 1 1 1 1 73 VAL Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5684 1 1 1 1 77 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5684 1 1 1 1 35 THR C 183.8 M 174.6 1.8 3.2027e-07 5684 1 1 1 1 35 THR CA 66.16 . 62.15 2.72 1.4041e-01 5684 1 1 1 1 35 THR H 8.22 . 8.27 0.62 9.3572e-01 5684 1 1 1 1 35 THR HA 4.29 . 4.48 0.5 7.0395e-01 5684 1 1 1 1 35 THR HB 3.67 . 4.17 0.37 1.7658e-01 5684 1 1 1 1 35 THR HG2 1.16 . 1.16 0.28 1.0000e+00 5684 1 1 1 1 35 THR N 116.5 . 115.7 5.05 8.7413e-01 5684 1 1 1 1 72 LYS C 183.6 M 176.46 2.05 4.9596e-04 5684 1 1 1 1 72 LYS CA 56.59 . 56.84 2.25 9.1153e-01 5684 1 1 1 1 72 LYS CB 30.4 . 32.83 1.88 1.9617e-01 5684 1 1 1 1 72 LYS H 8.32 . 8.22 0.64 8.7584e-01 5684 1 1 1 1 72 LYS HA 4.14 . 4.28 0.45 7.5572e-01 5684 1 1 1 1 72 LYS HB2 1.68 . 1.79 0.25 6.5994e-01 5684 1 1 1 1 72 LYS HG2 1.35 . 1.38 0.27 9.1153e-01 5684 1 1 1 1 72 LYS N 115.6 . 121.16 4.11 1.7612e-01 5684 1 1 1 1 73 VAL C 178.7 . 175.69 2.03 1.3814e-01 5684 1 1 1 1 73 VAL CA 61.87 . 62.48 3.04 8.4097e-01 5684 1 1 1 1 73 VAL CB 30.41 . 32.66 1.91 2.3879e-01 5684 1 1 1 1 73 VAL H 7.57 . 8.29 0.71 3.1054e-01 5684 1 1 1 1 73 VAL HA 4.06 . 4.16 0.57 8.6074e-01 5684 1 1 1 1 73 VAL HB 2.12 . 1.99 0.33 6.9363e-01 5684 1 1 1 1 73 VAL HG1 0.95 . 0.84 0.27 6.8371e-01 5684 1 1 1 1 73 VAL N 16.77 M 121.02 4.96 0.0000e+00 5684 1 1 1 1 77 ASP C 182.8 M 176.41 1.77 3.0600e-04 5684 1 1 1 1 77 ASP CA 55.07 . 54.52 2.1 7.9339e-01 5684 1 1 1 1 77 ASP CB 38.49 . 40.7 1.67 1.8572e-01 5684 1 1 1 1 77 ASP H 7.87 . 8.33 0.57 4.1966e-01 5684 1 1 1 1 77 ASP HA 4.46 . 4.61 0.31 6.2848e-01 5684 1 1 1 1 77 ASP HB2 2.75 . 2.74 0.29 9.7249e-01 5684 1 1 1 1 77 ASP N 118.23 . 120.73 4.2 5.5168e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5684 1 1 1 1 35 THR VAL 0.32 5684 1 1 1 1 35 THR THR 0.2 5684 1 1 1 1 35 THR SER 0.19 5684 1 1 1 1 35 THR ILE 0.14 5684 1 1 1 1 35 THR PRO 0.11 5684 1 1 1 1 72 LYS ARG 0.32 5684 1 1 1 1 72 LYS GLU 0.3 5684 1 1 1 1 72 LYS MET 0.17 5684 1 1 1 1 72 LYS LYS 0.14 5684 1 1 1 1 72 LYS ILE 0.03 5684 1 1 1 1 72 LYS VAL 0.02 5684 1 1 1 1 73 VAL ILE 0.28 5684 1 1 1 1 73 VAL VAL 0.27 5684 1 1 1 1 73 VAL PRO 0.25 5684 1 1 1 1 73 VAL GLU 0.07 5684 1 1 1 1 73 VAL ARG 0.07 5684 1 1 1 1 73 VAL LYS 0.02 5684 1 1 1 1 73 VAL MET 0.01 5684 1 1 1 1 77 ASP ASN 0.29 5684 1 1 1 1 77 ASP TYR 0.21 5684 1 1 1 1 77 ASP ASP 0.16 5684 1 1 1 1 77 ASP PHE 0.16 5684 1 1 1 1 77 ASP GLU 0.06 5684 1 1 1 1 77 ASP LEU 0.04 5684 1 1 1 1 77 ASP ILE 0.02 5684 1 1 1 1 77 ASP MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5684 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5684 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5684 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5684 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5684 _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_