data_AVS_bmrb_pdb_report_16233 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16233 _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 35 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16233 1 1 1 1 48 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CD1 > CZ2" 1.0000 16233 1 1 1 1 48 TRP . . . . . . "CH2 > CZ2" 0.9900 16233 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 35 ARG C 174.071 . 176.49 2.16 2.6275e-01 16233 1 1 1 1 35 ARG CA 53.884 . 56.95 2.41 2.0330e-01 16233 1 1 1 1 35 ARG CB 35.827 . 30.66 1.77 3.5092e-03 16233 1 1 1 1 35 ARG CG 27.8578 . 27.31 1.65 7.3989e-01 16233 1 1 1 1 35 ARG CD 43.7143 . 43.1 1.1 5.7653e-01 16233 1 1 1 1 35 ARG H 9.797 . 8.24 0.6 9.4591e-03 16233 1 1 1 1 35 ARG HA 5.367 . 4.27 0.44 1.2660e-02 16233 1 1 1 1 35 ARG HB2 2.186 . 1.79 0.28 1.5728e-01 16233 1 1 1 1 35 ARG HB3 1.430 . 1.78 0.28 2.1130e-01 16233 1 1 1 1 35 ARG HG2 1.398 . 1.58 0.27 5.0026e-01 16233 1 1 1 1 35 ARG HG3 1.213 . 1.58 0.27 1.7406e-01 16233 1 1 1 1 35 ARG HD2 2.837 . 3.13 0.23 2.0269e-01 16233 1 1 1 1 35 ARG HD3 2.837 . 3.13 0.22 1.8292e-01 16233 1 1 1 1 35 ARG HE 6.770 . 7.32 0.52 2.9020e-01 16233 1 1 1 1 35 ARG HH11 7.320 . 6.74 0.31 6.1350e-02 16233 1 1 1 1 35 ARG HH21 8.430 A 6.72 0.32 9.1043e-08 16233 1 1 1 1 35 ARG N 122.565 . 120.61 3.9 6.1617e-01 16233 1 1 1 1 35 ARG NE 116.335 . 89.8 12.83 3.8621e-02 16233 1 1 1 1 35 ARG NH1 105.0 . 74.78 11.38 7.9182e-03 16233 1 1 1 1 35 ARG NH2 105.0 . 75.84 11.44 1.0805e-02 16233 1 1 1 1 48 TRP C 175.947 . 176.1 1.89 9.3548e-01 16233 1 1 1 1 48 TRP CA 59.831 . 57.71 2.65 4.2349e-01 16233 1 1 1 1 48 TRP CB 30.976 . 30.16 2.19 7.0944e-01 16233 1 1 1 1 48 TRP CD1 125.700 . 126.16 1.76 7.9381e-01 16233 1 1 1 1 48 TRP CE3 122.997 . 120.38 1.5 8.1043e-02 16233 1 1 1 1 48 TRP CZ2 133.930 A 114.19 1.09 2.6531e-73 16233 1 1 1 1 48 TRP CZ3 119.717 . 121.57 1.76 2.9241e-01 16233 1 1 1 1 48 TRP CH2 118.070 A 123.75 1.34 2.2471e-05 16233 1 1 1 1 48 TRP H 8.904 . 8.35 0.84 5.0956e-01 16233 1 1 1 1 48 TRP HA 4.928 . 4.74 0.55 7.3249e-01 16233 1 1 1 1 48 TRP HB2 3.428 . 3.22 0.36 5.6341e-01 16233 1 1 1 1 48 TRP HB3 3.124 . 3.18 0.36 8.7638e-01 16233 1 1 1 1 48 TRP HD1 7.413 . 7.16 0.34 4.5681e-01 16233 1 1 1 1 48 TRP HE1 9.910 . 10.13 0.53 6.7807e-01 16233 1 1 1 1 48 TRP HE3 6.958 . 7.17 1.03 8.3693e-01 16233 1 1 1 1 48 TRP HZ2 6.105 . 7.14 0.89 2.4486e-01 16233 1 1 1 1 48 TRP HZ3 7.413 . 6.68 1.02 4.7237e-01 16233 1 1 1 1 48 TRP HH2 6.570 . 6.82 0.94 7.9027e-01 16233 1 1 1 1 48 TRP N 121.440 . 121.87 4.58 9.2520e-01 16233 1 1 1 1 48 TRP NE1 128.300 . 129.48 2.56 6.4484e-01 16233 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 35 ARG CYS 0.61 16233 1 1 1 1 35 ARG GLY 0.27 16233 1 1 1 1 35 ARG LYS 0.07 16233 1 1 1 1 35 ARG ARG 0.03 16233 1 1 1 1 48 TRP CYS 0.6 16233 1 1 1 1 48 TRP HIS 0.39 16233 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16233 _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 16233 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16233 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16233 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16233 _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_