data_AVS_bmrb_pdb_report_4295 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4295 _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 4295 1 1 1 1 31 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE1 > HD1" 0.9930 4295 1 1 1 1 31 TRP . . . . . . "HE1 > HZ3" 0.9924 4295 1 1 1 1 50 ARG Anomalous Indeterminable Consistent Anomalous Indeterminable 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 4295 1 1 1 1 31 TRP H 6.97 . 8.35 0.84 1.0041e-01 4295 1 1 1 1 31 TRP HA 4.91 . 4.74 0.55 7.5725e-01 4295 1 1 1 1 31 TRP HB2 3.07 . 3.22 0.36 6.7692e-01 4295 1 1 1 1 31 TRP HB3 2.85 . 3.18 0.36 3.5932e-01 4295 1 1 1 1 31 TRP HD1 6.49 . 7.16 0.34 4.8771e-02 4295 1 1 1 1 31 TRP HE1 5.81 M 10.13 0.53 3.6110e-16 4295 1 1 1 1 31 TRP HE3 6.73 . 7.17 1.03 6.6924e-01 4295 1 1 1 1 31 TRP HZ2 6.60 . 7.14 0.89 5.4402e-01 4295 1 1 1 1 31 TRP HZ3 6.59 . 6.68 1.02 9.2969e-01 4295 1 1 1 1 31 TRP HH2 6.99 . 6.82 0.94 8.5648e-01 4295 1 1 1 1 31 TRP N 120.51 . 121.87 4.58 7.6651e-01 4295 1 1 1 1 31 TRP NE1 124.69 . 129.48 2.56 6.1332e-02 4295 1 1 1 1 50 ARG H 8.43 . 8.24 0.6 7.5150e-01 4295 1 1 1 1 50 ARG HA 4.28 . 4.27 0.44 9.8187e-01 4295 1 1 1 1 50 ARG HB2 0.43 S 1.79 0.28 1.1909e-06 4295 1 1 1 1 50 ARG HB3 -0.25 M 1.78 0.28 4.1677e-13 4295 1 1 1 1 50 ARG HG2 0.14 S 1.58 0.27 9.6426e-08 4295 1 1 1 1 50 ARG HG3 0.23 S 1.58 0.27 5.7330e-07 4295 1 1 1 1 50 ARG HD2 2.14 S 3.13 0.23 1.6748e-05 4295 1 1 1 1 50 ARG HD3 0.72 M 3.13 0.22 6.3195e-28 4295 1 1 1 1 50 ARG HE 6.93 . 7.32 0.52 4.5325e-01 4295 1 1 1 1 50 ARG HH11 6.30 . 6.74 0.31 1.5580e-01 4295 1 1 1 1 50 ARG HH12 6.30 . 6.75 0.32 1.5965e-01 4295 1 1 1 1 50 ARG HH21 6.11 . 6.72 0.32 5.6618e-02 4295 1 1 1 1 50 ARG HH22 6.11 . 6.72 0.33 6.4532e-02 4295 1 1 1 1 50 ARG N 122.76 . 120.61 3.9 5.8144e-01 4295 1 1 1 1 50 ARG NE 108.60 . 89.8 12.83 1.4283e-01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4295 _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 4295 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 4295 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4295 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4295 _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_