data_AVS_bmrb_pdb_report_10076 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10076 _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 10076 1 1 1 1 48 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 10076 1 1 1 1 48 TRP . . . . . . "HE1 > HZ3" 0.9924 10076 1 1 1 1 105 GLN Anomalous Consistent Consistent Anomalous Consistent 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 10076 1 1 1 1 48 TRP C 173.373 . 176.1 1.89 1.4906e-01 10076 1 1 1 1 48 TRP CA 56.925 . 57.71 2.65 7.6706e-01 10076 1 1 1 1 48 TRP CB 31.181 . 30.16 2.19 6.4106e-01 10076 1 1 1 1 48 TRP CD1 124.436 . 126.16 1.76 3.2731e-01 10076 1 1 1 1 48 TRP CE3 121.052 . 120.38 1.5 6.5415e-01 10076 1 1 1 1 48 TRP CZ2 112.687 . 114.19 1.09 1.6793e-01 10076 1 1 1 1 48 TRP CZ3 120.702 . 121.57 1.76 6.2188e-01 10076 1 1 1 1 48 TRP CH2 124.196 . 123.75 1.34 7.3926e-01 10076 1 1 1 1 48 TRP H 7.029 . 8.35 0.84 1.1581e-01 10076 1 1 1 1 48 TRP HA 4.884 . 4.74 0.55 7.9346e-01 10076 1 1 1 1 48 TRP HB2 3.179 . 3.22 0.36 9.0933e-01 10076 1 1 1 1 48 TRP HB3 2.904 . 3.18 0.36 4.4328e-01 10076 1 1 1 1 48 TRP HD1 6.421 . 7.16 0.34 2.9741e-02 10076 1 1 1 1 48 TRP HE1 6.191 M 10.13 0.53 1.0691e-13 10076 1 1 1 1 48 TRP HE3 6.750 . 7.17 1.03 6.8344e-01 10076 1 1 1 1 48 TRP HZ2 6.432 . 7.14 0.89 4.2632e-01 10076 1 1 1 1 48 TRP HZ3 6.529 . 6.68 1.02 8.8231e-01 10076 1 1 1 1 48 TRP HH2 6.612 . 6.82 0.94 8.2488e-01 10076 1 1 1 1 48 TRP N 113.970 . 121.87 4.58 8.4547e-02 10076 1 1 1 1 48 TRP NE1 123.242 . 129.48 2.56 1.4821e-02 10076 1 1 1 1 105 GLN C 176.553 . 176.39 1.96 9.3372e-01 10076 1 1 1 1 105 GLN CA 53.728 . 56.62 2.19 1.8665e-01 10076 1 1 1 1 105 GLN CB 31.566 . 29.1 1.97 2.1065e-01 10076 1 1 1 1 105 GLN CG 32.669 . 33.72 1.1 3.3935e-01 10076 1 1 1 1 105 GLN H 7.624 . 8.22 0.62 3.3641e-01 10076 1 1 1 1 105 GLN HA 4.478 . 4.28 0.44 6.5271e-01 10076 1 1 1 1 105 GLN HB2 1.045 S 2.05 0.28 3.3159e-04 10076 1 1 1 1 105 GLN HB3 -0.520 M 2.04 0.29 1.0696e-18 10076 1 1 1 1 105 GLN HG2 1.761 . 2.32 0.29 5.3907e-02 10076 1 1 1 1 105 GLN HG3 0.351 S 2.32 0.29 1.1240e-11 10076 1 1 1 1 105 GLN HE21 6.040 . 7.17 0.46 1.4029e-02 10076 1 1 1 1 105 GLN HE22 5.986 . 7.07 0.49 2.6950e-02 10076 1 1 1 1 105 GLN N 120.572 . 119.92 4.01 8.7084e-01 10076 1 1 1 1 105 GLN NE2 106.914 . 111.81 2.2 2.6051e-02 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 10076 1 1 1 1 48 TRP TRP 0.98 10076 1 1 1 1 48 TRP HIS 0.01 10076 1 1 1 1 105 GLN MET 0.64 10076 1 1 1 1 105 GLN GLN 0.2 10076 1 1 1 1 105 GLN LYS 0.09 10076 1 1 1 1 105 GLN GLU 0.03 10076 1 1 1 1 105 GLN ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10076 _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 10076 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 10076 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10076 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10076 _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_