data_AVS_bmrb_pdb_report_5310 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5310 _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 5310 1 1 1 1 6 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5310 1 1 1 1 37 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HH22 > HA" 1.0000 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 5310 1 1 1 1 6 HIS C 174.6 . 175.19 2.14 7.8278e-01 5310 1 1 1 1 6 HIS CA 56.3 . 56.37 2.4 9.7673e-01 5310 1 1 1 1 6 HIS CB 29.9 . 29.95 2.15 9.8145e-01 5310 1 1 1 1 6 HIS CD2 118.5 . 119.84 3.3 6.8470e-01 5310 1 1 1 1 6 HIS CE1 137.6 . 136.05 3.58 6.6504e-01 5310 1 1 1 1 6 HIS H 8.30 . 8.25 0.74 9.4613e-01 5310 1 1 1 1 6 HIS HA 4.36 . 4.62 0.51 6.1019e-01 5310 1 1 1 1 6 HIS HB2 3.03 . 3.12 0.43 8.3421e-01 5310 1 1 1 1 6 HIS HD1 6.27 M 10.14 3.5 2.6885e-01 5310 1 1 1 1 6 HIS HE1 8.19 . 8.08 0.57 8.4697e-01 5310 1 1 1 1 6 HIS N 119.8 . 119.44 4.52 9.3652e-01 5310 1 1 1 1 6 HIS NE2 172.0 . 179.81 13.86 5.7310e-01 5310 1 1 1 1 37 ARG C 174.6 . 176.49 2.16 3.8157e-01 5310 1 1 1 1 37 ARG CA 51.7 . 56.95 2.41 2.9375e-02 5310 1 1 1 1 37 ARG CB 33.4 . 30.66 1.77 1.2162e-01 5310 1 1 1 1 37 ARG CG 26.6 . 27.31 1.65 6.6697e-01 5310 1 1 1 1 37 ARG CD 43.7 . 43.1 1.1 5.8544e-01 5310 1 1 1 1 37 ARG H 9.64 . 8.24 0.6 1.9631e-02 5310 1 1 1 1 37 ARG HA 5.85 S 4.27 0.44 3.2953e-04 5310 1 1 1 1 37 ARG HB2 2.18 . 1.79 0.28 1.6366e-01 5310 1 1 1 1 37 ARG HB3 1.45 . 1.78 0.28 2.3857e-01 5310 1 1 1 1 37 ARG HG2 1.90 . 1.58 0.27 2.3594e-01 5310 1 1 1 1 37 ARG HD2 3.30 . 3.13 0.23 4.5983e-01 5310 1 1 1 1 37 ARG HD3 2.45 . 3.13 0.22 1.9954e-03 5310 1 1 1 1 37 ARG HE 6.86 . 7.32 0.52 3.7636e-01 5310 1 1 1 1 37 ARG HH11 9.45 M 6.74 0.31 2.2915e-18 5310 1 1 1 1 37 ARG HH12 7.45 . 6.75 0.32 2.8706e-02 5310 1 1 1 1 37 ARG HH21 9.70 M 6.72 0.32 1.2486e-20 5310 1 1 1 1 37 ARG HH22 5.75 . 6.72 0.33 3.2885e-03 5310 1 1 1 1 37 ARG N 122.9 . 120.61 3.9 5.5708e-01 5310 1 1 1 1 37 ARG NE 81.8 . 89.8 12.83 5.3293e-01 5310 1 1 1 1 37 ARG NH1 76.8 . 74.78 11.38 8.5911e-01 5310 1 1 1 1 37 ARG NH2 75.3 . 75.84 11.44 9.6235e-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 5310 1 1 1 1 6 HIS HIS 0.39 5310 1 1 1 1 6 HIS CYS 0.3 5310 1 1 1 1 6 HIS TRP 0.3 5310 1 1 1 1 37 ARG GLY 0.39 5310 1 1 1 1 37 ARG CYS 0.38 5310 1 1 1 1 37 ARG ARG 0.16 5310 1 1 1 1 37 ARG LYS 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5310 _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 5310 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 5310 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5310 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5310 _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_