data_AVS_bmrb_pdb_report_4087 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4087 _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 4087 1 1 1 1 52 TRP Anomalous Consistent Consistent Suspicious Anomalous Suspicious . . 4087 1 1 1 1 67 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4087 1 1 1 1 78 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 4087 1 1 1 1 78 ARG . . . . . . "HD2 > HB3" 0.9951 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 4087 1 1 1 1 52 TRP CA 54.7 . 57.71 2.65 2.5602e-01 4087 1 1 1 1 52 TRP CB 33.4 . 30.16 2.19 1.3902e-01 4087 1 1 1 1 52 TRP CD1 130.7 M 126.16 1.76 9.8930e-03 4087 1 1 1 1 52 TRP CE3 123.2 . 120.38 1.5 6.0108e-02 4087 1 1 1 1 52 TRP CZ2 111.8 . 114.19 1.09 2.8332e-02 4087 1 1 1 1 52 TRP CZ3 123.3 . 121.57 1.76 3.2563e-01 4087 1 1 1 1 52 TRP CH2 120.5 . 123.75 1.34 1.5293e-02 4087 1 1 1 1 52 TRP H 9.00 . 8.35 0.84 4.3904e-01 4087 1 1 1 1 52 TRP HA 4.88 . 4.74 0.55 7.9907e-01 4087 1 1 1 1 52 TRP HB2 3.05 . 3.22 0.36 6.3677e-01 4087 1 1 1 1 52 TRP HB3 3.51 . 3.18 0.36 3.5932e-01 4087 1 1 1 1 52 TRP HD1 6.82 . 7.16 0.34 3.1731e-01 4087 1 1 1 1 52 TRP HE1 7.12 S 10.13 0.53 1.3529e-08 4087 1 1 1 1 52 TRP HE3 6.44 . 7.17 1.03 4.7849e-01 4087 1 1 1 1 52 TRP HZ2 6.43 . 7.14 0.89 4.2501e-01 4087 1 1 1 1 52 TRP HZ3 6.67 . 6.68 1.02 9.9218e-01 4087 1 1 1 1 52 TRP HH2 7.18 . 6.82 0.94 7.0174e-01 4087 1 1 1 1 52 TRP NE1 119.7 S 129.48 2.56 1.3328e-04 4087 1 1 1 1 67 GLN CA 54.1 . 56.62 2.19 2.4986e-01 4087 1 1 1 1 67 GLN CB 31.6 . 29.1 1.97 2.0443e-01 4087 1 1 1 1 67 GLN CG 35.2 . 33.72 1.1 1.7848e-01 4087 1 1 1 1 67 GLN H 7.96 . 8.22 0.62 6.7496e-01 4087 1 1 1 1 67 GLN HA 4.97 . 4.28 0.44 1.1684e-01 4087 1 1 1 1 67 GLN HB2 -0.70 M 2.05 0.28 9.1044e-23 4087 1 1 1 1 67 GLN HB3 0.52 S 2.04 0.29 1.5938e-07 4087 1 1 1 1 67 GLN HG2 1.58 . 2.32 0.29 1.0719e-02 4087 1 1 1 1 67 GLN HG3 1.58 . 2.32 0.29 1.0719e-02 4087 1 1 1 1 67 GLN HE21 6.69 . 7.17 0.46 2.9673e-01 4087 1 1 1 1 67 GLN HE22 7.37 . 7.07 0.49 5.4038e-01 4087 1 1 1 1 67 GLN N 115.4 . 119.92 4.01 2.5967e-01 4087 1 1 1 1 67 GLN NE2 105.1 . 111.81 2.2 2.2884e-03 4087 1 1 1 1 78 ARG CA 59.8 . 56.95 2.41 2.3698e-01 4087 1 1 1 1 78 ARG CD 44.3 . 43.1 1.1 2.7531e-01 4087 1 1 1 1 78 ARG H 7.42 . 8.24 0.6 1.7173e-01 4087 1 1 1 1 78 ARG HA 2.98 . 4.27 0.44 3.3698e-03 4087 1 1 1 1 78 ARG HB2 2.00 . 1.79 0.28 4.5325e-01 4087 1 1 1 1 78 ARG HB3 2.00 . 1.78 0.28 4.3204e-01 4087 1 1 1 1 78 ARG HG2 0.78 . 1.58 0.27 3.0469e-03 4087 1 1 1 1 78 ARG HG3 0.78 . 1.58 0.27 3.0469e-03 4087 1 1 1 1 78 ARG HD2 1.99 S 3.13 0.23 7.1766e-07 4087 1 1 1 1 78 ARG HD3 4.40 M 3.13 0.22 7.7999e-09 4087 1 1 1 1 78 ARG N 115.9 . 120.61 3.9 2.2717e-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 4087 1 1 1 1 52 TRP CYS 0.9 4087 1 1 1 1 52 TRP HIS 0.09 4087 1 1 1 1 67 GLN CYS 0.33 4087 1 1 1 1 67 GLN MET 0.32 4087 1 1 1 1 67 GLN GLU 0.19 4087 1 1 1 1 67 GLN GLN 0.1 4087 1 1 1 1 67 GLN LYS 0.03 4087 1 1 1 1 78 ARG GLY 0.36 4087 1 1 1 1 78 ARG ARG 0.21 4087 1 1 1 1 78 ARG CYS 0.19 4087 1 1 1 1 78 ARG LEU 0.07 4087 1 1 1 1 78 ARG PHE 0.06 4087 1 1 1 1 78 ARG TYR 0.04 4087 1 1 1 1 78 ARG ILE 0.01 4087 1 1 1 1 78 ARG LYS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4087 _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 4087 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 4087 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4087 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4087 _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_