data_AVS_bmrb_pdb_report_4621 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4621 _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 4621 1 1 1 1 53 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4621 1 1 1 1 87 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HB3" 0.9996 4621 1 1 1 1 87 GLN . . . . . . "HA > HB3" 0.9992 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 4621 1 1 1 1 53 TRP C 174.6 . 176.1 1.89 4.2740e-01 4621 1 1 1 1 53 TRP CA 59.4 . 57.71 2.65 5.2365e-01 4621 1 1 1 1 53 TRP CB 26.4 . 30.16 2.19 8.5998e-02 4621 1 1 1 1 53 TRP H 8.72 . 8.35 0.84 6.5959e-01 4621 1 1 1 1 53 TRP HA 4.01 . 4.74 0.55 1.8442e-01 4621 1 1 1 1 53 TRP HB2 3.62 . 3.22 0.36 2.6652e-01 4621 1 1 1 1 53 TRP HB3 3.05 . 3.18 0.36 7.1802e-01 4621 1 1 1 1 53 TRP HD1 5.63 M 7.16 0.34 6.7953e-06 4621 1 1 1 1 53 TRP HE1 9.77 . 10.13 0.53 4.9698e-01 4621 1 1 1 1 53 TRP HE3 7.59 . 7.17 1.03 6.8344e-01 4621 1 1 1 1 53 TRP HZ2 7.43 . 7.14 0.89 7.4454e-01 4621 1 1 1 1 53 TRP HZ3 6.97 . 6.68 1.02 7.7617e-01 4621 1 1 1 1 53 TRP HH2 7.22 . 6.82 0.94 6.7045e-01 4621 1 1 1 1 53 TRP N 121.6 . 121.87 4.58 9.5299e-01 4621 1 1 1 1 53 TRP NE1 130.8 . 129.48 2.56 6.0612e-01 4621 1 1 1 1 87 GLN C 173.4 . 176.39 1.96 1.2713e-01 4621 1 1 1 1 87 GLN CA 53.6 . 56.62 2.19 1.6790e-01 4621 1 1 1 1 87 GLN CB 26.9 . 29.1 1.97 2.6410e-01 4621 1 1 1 1 87 GLN CG 31.6 . 33.72 1.1 5.3946e-02 4621 1 1 1 1 87 GLN H 8.04 . 8.22 0.62 7.7157e-01 4621 1 1 1 1 87 GLN HA 4.29 . 4.28 0.44 9.8187e-01 4621 1 1 1 1 87 GLN HB2 1.99 . 2.05 0.28 8.3032e-01 4621 1 1 1 1 87 GLN HB3 20.9 M 2.04 0.29 0.0000e+00 4621 1 1 1 1 87 GLN HG2 2.38 . 2.32 0.29 8.3609e-01 4621 1 1 1 1 87 GLN N 119.0 . 119.92 4.01 8.1854e-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 4621 1 1 1 1 53 TRP ILE 0.23 4621 1 1 1 1 53 TRP ARG 0.18 4621 1 1 1 1 53 TRP CYS 0.16 4621 1 1 1 1 53 TRP LYS 0.1 4621 1 1 1 1 53 TRP LEU 0.08 4621 1 1 1 1 53 TRP TRP 0.06 4621 1 1 1 1 53 TRP GLN 0.06 4621 1 1 1 1 53 TRP HIS 0.04 4621 1 1 1 1 53 TRP GLU 0.03 4621 1 1 1 1 53 TRP PRO 0.01 4621 1 1 1 1 87 GLN ARG 0.37 4621 1 1 1 1 87 GLN CYS 0.36 4621 1 1 1 1 87 GLN LYS 0.16 4621 1 1 1 1 87 GLN GLN 0.05 4621 1 1 1 1 87 GLN MET 0.02 4621 1 1 1 1 87 GLN PRO 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4621 _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 4621 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 4621 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4621 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4621 _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_