data_AVS_bmrb_pdb_report_15373 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15373 _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 15373 1 1 1 1 42 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15373 1 1 1 1 53 TRP 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 15373 1 1 1 1 42 HIS C 173.36 . 175.19 2.14 3.9247e-01 15373 1 1 1 1 42 HIS CA 53.78 . 56.37 2.4 2.8051e-01 15373 1 1 1 1 42 HIS CB 29.75 . 29.95 2.15 9.2589e-01 15373 1 1 1 1 42 HIS CD2 127.69 . 119.84 3.3 1.7370e-02 15373 1 1 1 1 42 HIS CE1 140.65 M 136.05 3.58 1.9882e-01 15373 1 1 1 1 42 HIS H 6.57 . 8.25 0.74 2.3191e-02 15373 1 1 1 1 42 HIS HA 4.99 . 4.62 0.51 4.6815e-01 15373 1 1 1 1 42 HIS HB2 3.41 . 3.12 0.43 5.0005e-01 15373 1 1 1 1 42 HIS HB3 3.02 . 3.11 0.45 8.4148e-01 15373 1 1 1 1 42 HIS HD2 6.27 . 7.08 0.5 1.0523e-01 15373 1 1 1 1 42 HIS HE1 8.13 . 8.08 0.57 9.3010e-01 15373 1 1 1 1 42 HIS N 111.40 . 119.44 4.52 7.5279e-02 15373 1 1 1 1 42 HIS ND1 173.08 . 190.74 22.84 4.3940e-01 15373 1 1 1 1 42 HIS NE2 214.54 . 179.81 13.86 1.2218e-02 15373 1 1 1 1 53 TRP C 173.68 . 176.1 1.89 2.0040e-01 15373 1 1 1 1 53 TRP CA 55.53 . 57.71 2.65 4.1071e-01 15373 1 1 1 1 53 TRP CB 29.15 . 30.16 2.19 6.4466e-01 15373 1 1 1 1 53 TRP CD1 128.68 . 126.16 1.76 1.5220e-01 15373 1 1 1 1 53 TRP CE3 120.48 . 120.38 1.5 9.4685e-01 15373 1 1 1 1 53 TRP CZ2 114.63 . 114.19 1.09 6.8646e-01 15373 1 1 1 1 53 TRP CZ3 123.41 . 121.57 1.76 2.9581e-01 15373 1 1 1 1 53 TRP CH2 118.13 M 123.75 1.34 2.7404e-05 15373 1 1 1 1 53 TRP H 7.13 . 8.35 0.84 1.4640e-01 15373 1 1 1 1 53 TRP HA 4.42 . 4.74 0.55 5.6069e-01 15373 1 1 1 1 53 TRP HB2 3.13 . 3.22 0.36 8.0259e-01 15373 1 1 1 1 53 TRP HB3 2.14 . 3.18 0.36 3.8661e-03 15373 1 1 1 1 53 TRP HD1 6.11 . 7.16 0.34 2.0135e-03 15373 1 1 1 1 53 TRP HE1 10.20 . 10.13 0.53 8.9492e-01 15373 1 1 1 1 53 TRP HE3 7.45 . 7.17 1.03 7.8574e-01 15373 1 1 1 1 53 TRP HZ2 6.98 . 7.14 0.89 8.5733e-01 15373 1 1 1 1 53 TRP HZ3 6.64 . 6.68 1.02 9.6872e-01 15373 1 1 1 1 53 TRP HH2 6.79 . 6.82 0.94 9.7454e-01 15373 1 1 1 1 53 TRP N 115.32 . 121.87 4.58 1.5268e-01 15373 1 1 1 1 53 TRP NE1 127.80 . 129.48 2.56 5.1166e-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 15373 1 1 1 1 42 HIS TRP 0.46 15373 1 1 1 1 42 HIS CYS 0.45 15373 1 1 1 1 42 HIS HIS 0.07 15373 1 1 1 1 53 TRP CYS 0.86 15373 1 1 1 1 53 TRP HIS 0.13 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15373 _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 15373 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 15373 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15373 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15373 _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_