data_AVS_bmrb_pdb_report_4062 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4062 _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 4062 1 1 1 1 8 TRP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4062 1 1 1 1 18 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4062 1 1 1 1 94 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Anomalous . . 4062 1 1 1 1 98 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable 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 4062 1 1 1 1 8 TRP H 8.56 . 8.35 0.84 8.0259e-01 4062 1 1 1 1 8 TRP HA 4.58 . 4.74 0.55 7.7112e-01 4062 1 1 1 1 8 TRP HB2 3.12 . 3.22 0.36 7.8118e-01 4062 1 1 1 1 8 TRP HB3 3.40 . 3.18 0.36 5.4113e-01 4062 1 1 1 1 8 TRP HD1 6.97 . 7.16 0.34 5.7628e-01 4062 1 1 1 1 8 TRP HE1 7.44 S 10.13 0.53 3.8654e-07 4062 1 1 1 1 8 TRP HE3 9.67 M 7.17 1.03 1.5217e-02 4062 1 1 1 1 8 TRP HZ2 7.16 . 7.14 0.89 9.8207e-01 4062 1 1 1 1 8 TRP HZ3 7.06 . 6.68 1.02 7.0948e-01 4062 1 1 1 1 8 TRP HH2 7.28 . 6.82 0.94 6.2459e-01 4062 1 1 1 1 8 TRP N 119.0 . 121.87 4.58 5.3090e-01 4062 1 1 1 1 8 TRP NE1 129.4 . 129.48 2.56 9.7507e-01 4062 1 1 1 1 18 VAL H 6.72 . 8.29 0.71 2.7017e-02 4062 1 1 1 1 18 VAL HA 1.56 M 4.16 0.57 5.0813e-06 4062 1 1 1 1 18 VAL HB 0.87 S 1.99 0.33 6.8895e-04 4062 1 1 1 1 18 VAL HG1 -0.47 S 0.84 0.27 1.2231e-06 4062 1 1 1 1 18 VAL HG2 -0.10 . 0.83 0.29 1.3418e-03 4062 1 1 1 1 18 VAL N 121.2 . 121.02 4.96 9.7105e-01 4062 1 1 1 1 94 HIS H 7.70 . 8.25 0.74 4.5733e-01 4062 1 1 1 1 94 HIS HA 2.55 S 4.62 0.51 4.9321e-05 4062 1 1 1 1 94 HIS HB2 1.77 . 3.12 0.43 1.6922e-03 4062 1 1 1 1 94 HIS HB3 1.77 . 3.11 0.45 2.9035e-03 4062 1 1 1 1 94 HIS HD1 9.38 . 10.14 3.5 8.2810e-01 4062 1 1 1 1 94 HIS HD2 1.11 M 7.08 0.5 7.3223e-33 4062 1 1 1 1 94 HIS HE1 1.63 M 8.08 0.57 1.0961e-29 4062 1 1 1 1 94 HIS N 121.5 . 119.44 4.52 6.4857e-01 4062 1 1 1 1 94 HIS ND1 64.9 M 190.74 22.84 3.5958e-08 4062 1 1 1 1 98 HIS H 7.14 . 8.25 0.74 1.3361e-01 4062 1 1 1 1 98 HIS HA 4.24 . 4.62 0.51 4.5621e-01 4062 1 1 1 1 98 HIS HB2 1.65 S 3.12 0.43 6.2943e-04 4062 1 1 1 1 98 HIS HB3 2.75 . 3.11 0.45 4.2371e-01 4062 1 1 1 1 98 HIS HD2 2.34 M 7.08 0.5 2.5428e-21 4062 1 1 1 1 98 HIS HE1 8.54 . 8.08 0.57 4.1966e-01 4062 1 1 1 1 98 HIS N 114.7 . 119.44 4.52 2.9433e-01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4062 _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 4062 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 4062 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4062 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4062 _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_