data_AVS_bmrb_pdb_report_4960 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4960 _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 4960 1 1 1 1 16 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4960 1 1 1 1 24 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4960 1 1 1 1 56 TRP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4960 1 1 1 1 61 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4960 1 1 1 1 62 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD3 > HG2" 0.9928 4960 1 1 1 1 62 PRO . . . . . . "HD3 > HG3" 0.9953 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 4960 1 1 1 1 16 HIS H 6.98 . 8.25 0.74 8.6123e-02 4960 1 1 1 1 16 HIS HA 4.04 . 4.62 0.51 2.5543e-01 4960 1 1 1 1 16 HIS HB2 1.13 S 3.12 0.43 3.6938e-06 4960 1 1 1 1 16 HIS HB3 1.18 S 3.11 0.45 1.7957e-05 4960 1 1 1 1 16 HIS HD1 8.51 . 10.14 3.5 6.4142e-01 4960 1 1 1 1 16 HIS HD2 0.58 M 7.08 0.5 1.2234e-38 4960 1 1 1 1 16 HIS HE1 0.69 M 8.08 0.57 1.9345e-38 4960 1 1 1 1 24 GLY H 6.52 . 8.34 0.74 1.3915e-02 4960 1 1 1 1 24 GLY HA2 3.84 . 3.95 0.4 7.8332e-01 4960 1 1 1 1 24 GLY HA3 0.41 M 3.93 0.4 1.3682e-18 4960 1 1 1 1 56 TRP H 10.59 . 8.35 0.84 7.6608e-03 4960 1 1 1 1 56 TRP HA 4.58 . 4.74 0.55 7.7112e-01 4960 1 1 1 1 56 TRP HB2 3.76 . 3.22 0.36 1.3361e-01 4960 1 1 1 1 56 TRP HB3 3.65 . 3.18 0.36 1.9170e-01 4960 1 1 1 1 56 TRP HD1 7.64 . 7.16 0.34 1.5802e-01 4960 1 1 1 1 56 TRP HE1 12.30 M 10.13 0.53 4.2337e-05 4960 1 1 1 1 56 TRP HE3 7.89 . 7.17 1.03 4.8453e-01 4960 1 1 1 1 56 TRP HZ2 7.44 . 7.14 0.89 7.3606e-01 4960 1 1 1 1 56 TRP HZ3 7.17 . 6.68 1.02 6.3095e-01 4960 1 1 1 1 56 TRP HH2 6.98 . 6.82 0.94 8.6484e-01 4960 1 1 1 1 61 HIS H 8.00 . 8.25 0.74 7.3549e-01 4960 1 1 1 1 61 HIS HA 2.48 S 4.62 0.51 2.7158e-05 4960 1 1 1 1 61 HIS HB2 0.45 S 3.12 0.43 5.3220e-10 4960 1 1 1 1 61 HIS HB3 -1.23 M 3.11 0.45 5.1891e-22 4960 1 1 1 1 61 HIS HD1 9.20 . 10.14 3.5 7.8826e-01 4960 1 1 1 1 61 HIS HE1 4.16 S 8.08 0.57 6.1043e-12 4960 1 1 1 1 62 PRO HB2 1.49 . 2.05 0.39 1.5103e-01 4960 1 1 1 1 62 PRO HG2 1.79 . 1.93 0.36 6.9736e-01 4960 1 1 1 1 62 PRO HG3 0.88 . 1.92 0.37 4.9417e-03 4960 1 1 1 1 62 PRO HD2 2.87 . 3.64 0.36 3.2445e-02 4960 1 1 1 1 62 PRO HD3 0.23 M 3.63 0.4 1.8959e-17 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4960 _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 4960 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 4960 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4960 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4960 _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_