data_AVS_bmrb_pdb_report_11291 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11291 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 29 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11291 1 1 1 1 29 TRP . . . . . . "HE1 > HZ3" 0.9924 11291 1 1 1 1 82 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11291 1 1 1 1 82 ARG . . . . . . "HD3 > HB3" 0.9958 11291 1 1 1 1 82 ARG . . . . . . "HD3 > HG2" 0.9974 11291 1 1 1 1 82 ARG . . . . . . "HD3 > HG3" 0.9982 11291 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 29 TRP C 172.795 . 176.1 1.89 8.0347e-02 11291 1 1 1 1 29 TRP CA 57.078 . 57.71 2.65 8.1150e-01 11291 1 1 1 1 29 TRP CB 28.951 . 30.16 2.19 5.8091e-01 11291 1 1 1 1 29 TRP CD1 125.814 . 126.16 1.76 8.4415e-01 11291 1 1 1 1 29 TRP CE3 119.841 . 120.38 1.5 7.1935e-01 11291 1 1 1 1 29 TRP CZ2 115.689 . 114.19 1.09 1.6906e-01 11291 1 1 1 1 29 TRP CZ3 120.627 . 121.57 1.76 5.9210e-01 11291 1 1 1 1 29 TRP CH2 123.111 . 123.75 1.34 6.3346e-01 11291 1 1 1 1 29 TRP H 7.197 . 8.35 0.84 1.6987e-01 11291 1 1 1 1 29 TRP HA 5.107 . 4.74 0.55 5.0460e-01 11291 1 1 1 1 29 TRP HB2 3.335 . 3.22 0.36 7.4939e-01 11291 1 1 1 1 29 TRP HB3 3.082 . 3.18 0.36 7.8545e-01 11291 1 1 1 1 29 TRP HD1 6.589 . 7.16 0.34 9.3072e-02 11291 1 1 1 1 29 TRP HE1 5.598 A 10.13 0.53 1.2209e-17 11291 1 1 1 1 29 TRP HE3 6.835 . 7.17 1.03 7.4500e-01 11291 1 1 1 1 29 TRP HZ2 7.084 . 7.14 0.89 9.4983e-01 11291 1 1 1 1 29 TRP HZ3 6.578 . 6.68 1.02 9.2034e-01 11291 1 1 1 1 29 TRP HH2 6.577 . 6.82 0.94 7.9601e-01 11291 1 1 1 1 29 TRP N 117.948 . 121.87 4.58 3.9181e-01 11291 1 1 1 1 29 TRP NE1 125.045 . 129.48 2.56 8.3199e-02 11291 1 1 1 1 82 ARG C 172.302 . 176.49 2.16 5.2515e-02 11291 1 1 1 1 82 ARG CA 53.908 . 56.95 2.41 2.0686e-01 11291 1 1 1 1 82 ARG CB 34.571 . 30.66 1.77 2.7133e-02 11291 1 1 1 1 82 ARG CG 24.676 . 27.31 1.65 1.1041e-01 11291 1 1 1 1 82 ARG CD 42.780 . 43.1 1.1 7.7112e-01 11291 1 1 1 1 82 ARG H 9.499 . 8.24 0.6 3.5876e-02 11291 1 1 1 1 82 ARG HA 5.441 . 4.27 0.44 7.7825e-03 11291 1 1 1 1 82 ARG HB2 1.644 . 1.79 0.28 6.0207e-01 11291 1 1 1 1 82 ARG HB3 1.274 . 1.78 0.28 7.0740e-02 11291 1 1 1 1 82 ARG HG2 1.282 . 1.58 0.27 2.6972e-01 11291 1 1 1 1 82 ARG HG3 0.712 . 1.58 0.27 1.3053e-03 11291 1 1 1 1 82 ARG HD2 1.675 S 3.13 0.23 2.5146e-10 11291 1 1 1 1 82 ARG HD3 0.450 A 3.13 0.22 3.8852e-34 11291 1 1 1 1 82 ARG HE 5.874 . 7.32 0.52 5.4230e-03 11291 1 1 1 1 82 ARG N 117.959 . 120.61 3.9 4.9667e-01 11291 1 1 1 1 82 ARG NE 68.635 . 89.8 12.83 9.9015e-02 11291 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 29 TRP TRP 0.52 11291 1 1 1 1 29 TRP CYS 0.46 11291 1 1 1 1 29 TRP HIS 0.01 11291 1 1 1 1 82 ARG CYS 0.49 11291 1 1 1 1 82 ARG LYS 0.38 11291 1 1 1 1 82 ARG GLY 0.06 11291 1 1 1 1 82 ARG ARG 0.04 11291 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11291 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 11291 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11291 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11291 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11291 _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_