data_AVS_bmrb_pdb_report_16671 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16671 _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 10 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16671 1 1 1 1 12 VAL Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 16671 1 1 1 3 1 CA UNSUPPORTED . . . . . . . 16671 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 10 TRP CA 54.430 . 57.66 2.58 2.1059e-01 16671 1 1 1 1 10 TRP CB 27.230 . 30.01 2.01 1.6664e-01 16671 1 1 1 1 10 TRP CD1 123.390 . 126.51 1.83 8.8210e-02 16671 1 1 1 1 10 TRP CE3 119.000 . 120.43 1.79 4.2436e-01 16671 1 1 1 1 10 TRP CZ2 109.500 A 114.26 1.12 2.1377e-05 16671 1 1 1 1 10 TRP CZ3 118.100 . 121.35 1.53 3.3655e-02 16671 1 1 1 1 10 TRP CH2 121.500 . 123.86 1.42 9.6518e-02 16671 1 1 1 1 10 TRP H 8.839 . 8.29 0.79 4.8710e-01 16671 1 1 1 1 10 TRP HA 5.230 . 4.68 0.53 2.9939e-01 16671 1 1 1 1 10 TRP HB2 2.870 . 3.19 0.35 3.6057e-01 16671 1 1 1 1 10 TRP HB3 3.550 . 3.12 0.36 2.3230e-01 16671 1 1 1 1 10 TRP HD1 7.490 . 7.14 0.36 3.3094e-01 16671 1 1 1 1 10 TRP HE1 9.318 . 10.08 0.66 2.4828e-01 16671 1 1 1 1 10 TRP HE3 7.700 . 7.31 0.41 3.4149e-01 16671 1 1 1 1 10 TRP HZ2 7.240 . 7.28 0.33 9.0352e-01 16671 1 1 1 1 10 TRP HZ3 7.120 . 6.86 0.4 5.1569e-01 16671 1 1 1 1 10 TRP HH2 7.330 . 6.98 0.39 3.6949e-01 16671 1 1 1 1 10 TRP N 126.378 . 121.68 4.18 2.6105e-01 16671 1 1 1 1 12 VAL CA 60.690 . 62.49 2.86 5.2911e-01 16671 1 1 1 1 12 VAL CB 29.280 . 32.73 1.79 5.3933e-02 16671 1 1 1 1 12 VAL CG1 20.700 . 21.49 1.36 5.6132e-01 16671 1 1 1 1 12 VAL CG2 22.050 . 21.26 1.56 6.1257e-01 16671 1 1 1 1 12 VAL H 5.030 S 8.29 0.67 1.1407e-06 16671 1 1 1 1 12 VAL HA 3.040 . 4.19 0.58 4.7394e-02 16671 1 1 1 1 12 VAL HB -1.240 A 1.98 0.32 8.0917e-24 16671 1 1 1 1 12 VAL HG11 -0.189 S 0.83 0.26 8.8832e-05 16671 1 1 1 1 12 VAL HG12 -0.189 S 0.83 0.26 8.8832e-05 16671 1 1 1 1 12 VAL HG13 -0.189 S 0.83 0.26 8.8832e-05 16671 1 1 1 1 12 VAL HG21 0.531 . 0.8 0.28 3.3670e-01 16671 1 1 1 1 12 VAL HG22 0.531 . 0.8 0.28 3.3670e-01 16671 1 1 1 1 12 VAL HG23 0.531 . 0.8 0.28 3.3670e-01 16671 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 10 TRP CYS 0.99 16671 1 1 1 1 12 VAL CYS 0.67 16671 1 1 1 1 12 VAL VAL 0.32 16671 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16671 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 16671 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16671 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16671 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16671 _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_