data_AVS_bmrb_pdb_report_4205 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4205 _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 4205 1 1 1 1 41 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 4205 1 1 1 1 45 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4205 1 1 1 1 48 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4205 1 1 1 1 100 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 4205 1 1 1 1 41 PRO C 177.36 . 176.7 1.69 6.9614e-01 4205 1 1 1 1 41 PRO CA 61.69 . 63.3 1.64 3.2624e-01 4205 1 1 1 1 41 PRO CB 30.00 . 31.81 1.54 2.3986e-01 4205 1 1 1 1 41 PRO CG 27.25 . 27.14 1.18 9.2573e-01 4205 1 1 1 1 41 PRO CD 50.09 . 50.28 1.04 8.5504e-01 4205 1 1 1 1 41 PRO HA 1.18 M 4.41 0.36 2.9059e-19 4205 1 1 1 1 41 PRO HB2 -0.29 S 2.05 0.39 1.9732e-09 4205 1 1 1 1 41 PRO HB3 0.41 S 2.05 0.39 2.6093e-05 4205 1 1 1 1 41 PRO HG2 0.77 . 1.93 0.36 1.2720e-03 4205 1 1 1 1 41 PRO HG3 1.06 . 1.92 0.37 2.0108e-02 4205 1 1 1 1 41 PRO HD2 3.35 . 3.64 0.36 4.2050e-01 4205 1 1 1 1 41 PRO HD3 3.47 . 3.63 0.4 6.8916e-01 4205 1 1 1 1 45 THR C 175.20 . 174.6 1.8 7.3888e-01 4205 1 1 1 1 45 THR CA 60.56 . 62.15 2.72 5.5884e-01 4205 1 1 1 1 45 THR CB 71.52 . 69.64 1.7 2.6878e-01 4205 1 1 1 1 45 THR CG2 21.48 . 21.44 1.39 9.7704e-01 4205 1 1 1 1 45 THR H 11.18 M 8.27 0.62 2.6851e-06 4205 1 1 1 1 45 THR HA 4.77 . 4.48 0.5 5.6191e-01 4205 1 1 1 1 45 THR HB 4.77 . 4.17 0.37 1.0488e-01 4205 1 1 1 1 45 THR HG2 1.44 . 1.16 0.28 3.1731e-01 4205 1 1 1 1 45 THR N 121.93 . 115.7 5.05 2.1733e-01 4205 1 1 1 1 48 HIS C 177.37 . 175.19 2.14 3.0835e-01 4205 1 1 1 1 48 HIS CA 58.82 . 56.37 2.4 3.0733e-01 4205 1 1 1 1 48 HIS CB 31.25 . 29.95 2.15 5.4541e-01 4205 1 1 1 1 48 HIS CD2 116.22 . 119.84 3.3 2.7265e-01 4205 1 1 1 1 48 HIS CE1 137.97 . 136.05 3.58 5.9174e-01 4205 1 1 1 1 48 HIS H 7.04 . 8.25 0.74 1.0202e-01 4205 1 1 1 1 48 HIS HA 4.27 . 4.62 0.51 4.9254e-01 4205 1 1 1 1 48 HIS HB2 2.24 . 3.12 0.43 4.0706e-02 4205 1 1 1 1 48 HIS HB3 3.49 . 3.11 0.45 3.9842e-01 4205 1 1 1 1 48 HIS HD2 7.26 . 7.08 0.5 7.1885e-01 4205 1 1 1 1 48 HIS HE1 7.90 . 8.08 0.57 7.5216e-01 4205 1 1 1 1 48 HIS N 123.14 . 119.44 4.52 4.1302e-01 4205 1 1 1 1 48 HIS ND1 255.30 M 190.74 22.84 4.7042e-03 4205 1 1 1 1 48 HIS NE2 166.32 . 179.81 13.86 3.3040e-01 4205 1 1 1 1 100 HIS C 177.14 . 175.19 2.14 3.6218e-01 4205 1 1 1 1 100 HIS CA 57.42 . 56.37 2.4 6.6175e-01 4205 1 1 1 1 100 HIS CB 32.77 . 29.95 2.15 1.8965e-01 4205 1 1 1 1 100 HIS CD2 116.11 . 119.84 3.3 2.5835e-01 4205 1 1 1 1 100 HIS CE1 136.84 . 136.05 3.58 8.2535e-01 4205 1 1 1 1 100 HIS H 7.90 . 8.25 0.74 6.3623e-01 4205 1 1 1 1 100 HIS HA 3.79 . 4.62 0.51 1.0364e-01 4205 1 1 1 1 100 HIS HB2 3.44 . 3.12 0.43 4.5676e-01 4205 1 1 1 1 100 HIS HB3 2.79 . 3.11 0.45 4.7702e-01 4205 1 1 1 1 100 HIS HD2 6.37 . 7.08 0.5 1.5561e-01 4205 1 1 1 1 100 HIS HE1 6.73 . 8.08 0.57 1.7864e-02 4205 1 1 1 1 100 HIS N 118.48 . 119.44 4.52 8.3180e-01 4205 1 1 1 1 100 HIS ND1 255.70 M 190.74 22.84 4.4532e-03 4205 1 1 1 1 100 HIS NE2 163.50 . 179.81 13.86 2.3929e-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 4205 1 1 1 1 41 PRO PRO 0.63 4205 1 1 1 1 41 PRO CYS 0.36 4205 1 1 1 1 45 THR THR 0.85 4205 1 1 1 1 45 THR CYS 0.14 4205 1 1 1 1 48 HIS CYS 0.45 4205 1 1 1 1 48 HIS HIS 0.31 4205 1 1 1 1 48 HIS TRP 0.22 4205 1 1 1 1 100 HIS CYS 0.53 4205 1 1 1 1 100 HIS HIS 0.28 4205 1 1 1 1 100 HIS TRP 0.18 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4205 _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 4205 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 4205 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4205 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4205 _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_