data_AVS_bmrb_pdb_report_6365 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6365 _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 6365 1 1 1 1 42 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6365 1 1 1 1 51 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6365 1 1 1 1 129 TRP Anomalous Consistent Consistent Anomalous Consistent 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 6365 1 1 1 1 42 PHE CA 61.2 . 58.25 2.73 2.7988e-01 6365 1 1 1 1 42 PHE CB 40.9 . 39.95 2.04 6.4144e-01 6365 1 1 1 1 42 PHE CD1 129.9 . 131.38 1.38 2.8351e-01 6365 1 1 1 1 42 PHE CD2 129.9 . 131.33 1.48 3.3394e-01 6365 1 1 1 1 42 PHE CE1 129.8 . 130.48 1.29 5.9810e-01 6365 1 1 1 1 42 PHE CE2 129.8 . 130.6 0.97 4.0952e-01 6365 1 1 1 1 42 PHE CZ 127.9 . 129.11 1.68 4.7138e-01 6365 1 1 1 1 42 PHE H 9.23 . 8.42 0.74 2.7369e-01 6365 1 1 1 1 42 PHE HA 2.60 M 4.62 0.58 4.9628e-04 6365 1 1 1 1 42 PHE HB2 2.16 . 2.99 0.37 2.4881e-02 6365 1 1 1 1 42 PHE HB3 2.08 . 2.97 0.38 1.9175e-02 6365 1 1 1 1 42 PHE HD1 5.61 . 6.91 0.82 1.1288e-01 6365 1 1 1 1 42 PHE HD2 5.61 . 6.89 0.86 1.3665e-01 6365 1 1 1 1 42 PHE HE1 6.71 . 6.95 0.82 7.6976e-01 6365 1 1 1 1 42 PHE HE2 6.71 . 6.94 0.86 7.8913e-01 6365 1 1 1 1 42 PHE HZ 6.87 . 6.92 0.8 9.5016e-01 6365 1 1 1 1 42 PHE N 121.8 . 120.69 4.18 7.9059e-01 6365 1 1 1 1 51 HIS CA 55.9 . 56.37 2.4 8.4474e-01 6365 1 1 1 1 51 HIS CB 32.5 . 29.95 2.15 2.3560e-01 6365 1 1 1 1 51 HIS CD2 119.2 . 119.84 3.3 8.4622e-01 6365 1 1 1 1 51 HIS CE1 135.2 . 136.05 3.58 8.1232e-01 6365 1 1 1 1 51 HIS H 10.98 M 8.25 0.74 2.2497e-04 6365 1 1 1 1 51 HIS HA 5.49 . 4.62 0.51 8.8030e-02 6365 1 1 1 1 51 HIS HB2 2.89 . 3.12 0.43 5.9273e-01 6365 1 1 1 1 51 HIS HB3 2.83 . 3.11 0.45 5.3380e-01 6365 1 1 1 1 51 HIS HD2 6.59 . 7.08 0.5 3.2709e-01 6365 1 1 1 1 51 HIS HE1 8.01 . 8.08 0.57 9.0226e-01 6365 1 1 1 1 51 HIS N 119.7 . 119.44 4.52 9.5413e-01 6365 1 1 1 1 129 TRP CA 60.4 . 57.71 2.65 3.1006e-01 6365 1 1 1 1 129 TRP CB 30.7 . 30.16 2.19 8.0524e-01 6365 1 1 1 1 129 TRP CD1 127.1 . 126.16 1.76 5.9328e-01 6365 1 1 1 1 129 TRP CE3 121.1 . 120.38 1.5 6.3123e-01 6365 1 1 1 1 129 TRP CZ2 113.8 . 114.19 1.09 7.2049e-01 6365 1 1 1 1 129 TRP CZ3 121.1 . 121.57 1.76 7.8943e-01 6365 1 1 1 1 129 TRP CH2 124.2 . 123.75 1.34 7.3701e-01 6365 1 1 1 1 129 TRP H 9.06 . 8.35 0.84 3.9798e-01 6365 1 1 1 1 129 TRP HA 5.06 . 4.74 0.55 5.6069e-01 6365 1 1 1 1 129 TRP HB2 3.31 . 3.22 0.36 8.0259e-01 6365 1 1 1 1 129 TRP HB3 3.53 . 3.18 0.36 3.3094e-01 6365 1 1 1 1 129 TRP HD1 7.21 . 7.16 0.34 8.8309e-01 6365 1 1 1 1 129 TRP HE1 13.29 M 10.13 0.53 2.4877e-09 6365 1 1 1 1 129 TRP HE3 7.79 . 7.17 1.03 5.4721e-01 6365 1 1 1 1 129 TRP HZ2 7.43 . 7.14 0.89 7.4454e-01 6365 1 1 1 1 129 TRP HZ3 7.05 . 6.68 1.02 7.1680e-01 6365 1 1 1 1 129 TRP HH2 6.52 . 6.82 0.94 7.4961e-01 6365 1 1 1 1 129 TRP N 121.6 . 121.87 4.58 9.5299e-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 6365 1 1 1 1 42 PHE PHE 0.65 6365 1 1 1 1 42 PHE CYS 0.33 6365 1 1 1 1 51 HIS CYS 0.38 6365 1 1 1 1 51 HIS HIS 0.35 6365 1 1 1 1 51 HIS TRP 0.25 6365 1 1 1 1 129 TRP TRP 0.6 6365 1 1 1 1 129 TRP CYS 0.38 6365 1 1 1 1 129 TRP HIS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6365 _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 6365 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 6365 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6365 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6365 _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_