data_AVS_bmrb_pdb_report_17369 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17369 _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 13 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17369 1 1 1 1 91 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17369 1 1 1 2 1 ACE UNSUPPORTED . . . . . . . 17369 1 1 1 2 5 PTR UNSUPPORTED . . . . . . . 17369 1 1 1 2 3 NH21 UNSUPPORTED . . . . . . . 17369 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 13 TRP C 175.121 . 176.1 1.89 6.0447e-01 17369 1 1 1 1 13 TRP CA 53.468 . 57.71 2.65 1.0943e-01 17369 1 1 1 1 13 TRP CB 31.317 . 30.16 2.19 5.9728e-01 17369 1 1 1 1 13 TRP CD1 129.980 A 126.16 1.76 2.9972e-02 17369 1 1 1 1 13 TRP CE3 122.155 . 120.38 1.5 2.3668e-01 17369 1 1 1 1 13 TRP CZ2 114.847 . 114.19 1.09 5.4667e-01 17369 1 1 1 1 13 TRP CZ3 121.084 . 121.57 1.76 7.8244e-01 17369 1 1 1 1 13 TRP CH2 124.190 . 123.75 1.34 7.4264e-01 17369 1 1 1 1 13 TRP H 6.094 . 8.35 0.84 7.2375e-03 17369 1 1 1 1 13 TRP HA 4.615 . 4.74 0.55 8.2021e-01 17369 1 1 1 1 13 TRP HB2 3.677 . 3.22 0.36 2.0428e-01 17369 1 1 1 1 13 TRP HB3 2.687 . 3.18 0.36 1.7086e-01 17369 1 1 1 1 13 TRP HD1 7.476 . 7.16 0.34 3.5268e-01 17369 1 1 1 1 13 TRP HE1 10.983 . 10.13 0.53 1.0752e-01 17369 1 1 1 1 13 TRP HE3 7.324 . 7.17 1.03 8.8115e-01 17369 1 1 1 1 13 TRP HZ2 7.377 . 7.14 0.89 7.9001e-01 17369 1 1 1 1 13 TRP HZ3 6.683 . 6.68 1.02 9.9765e-01 17369 1 1 1 1 13 TRP HH2 6.775 . 6.82 0.94 9.6182e-01 17369 1 1 1 1 13 TRP N 109.091 . 121.87 4.58 5.2680e-03 17369 1 1 1 1 13 TRP NE1 133.234 . 129.48 2.56 1.4254e-01 17369 1 1 1 1 91 LEU C 177.322 . 176.97 2.09 8.6625e-01 17369 1 1 1 1 91 LEU CA 59.119 . 55.65 2.21 1.1649e-01 17369 1 1 1 1 91 LEU CB 41.681 . 42.37 1.86 7.1106e-01 17369 1 1 1 1 91 LEU CG 27.321 . 26.77 1.25 6.5936e-01 17369 1 1 1 1 91 LEU CD1 27.927 . 24.73 1.71 6.1541e-02 17369 1 1 1 1 91 LEU CD2 24.100 . 24.1 1.78 1.0000e+00 17369 1 1 1 1 91 LEU H 7.020 . 8.22 0.65 6.4870e-02 17369 1 1 1 1 91 LEU HA 2.111 A 4.32 0.47 2.6016e-06 17369 1 1 1 1 91 LEU HB2 1.752 . 1.63 0.34 7.1973e-01 17369 1 1 1 1 91 LEU HB3 1.225 . 1.57 0.36 3.3789e-01 17369 1 1 1 1 91 LEU HG 1.462 . 1.54 0.33 8.1315e-01 17369 1 1 1 1 91 LEU HD11 0.898 . 0.77 0.27 6.3545e-01 17369 1 1 1 1 91 LEU HD12 0.898 . 0.77 0.27 6.3545e-01 17369 1 1 1 1 91 LEU HD13 0.898 . 0.77 0.27 6.3545e-01 17369 1 1 1 1 91 LEU HD21 0.489 . 0.76 0.28 3.3312e-01 17369 1 1 1 1 91 LEU HD22 0.489 . 0.76 0.28 3.3312e-01 17369 1 1 1 1 91 LEU HD23 0.489 . 0.76 0.28 3.3312e-01 17369 1 1 1 1 91 LEU N 123.763 . 121.98 4.07 6.6133e-01 17369 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 13 TRP CYS 0.56 17369 1 1 1 1 13 TRP TRP 0.27 17369 1 1 1 1 13 TRP HIS 0.16 17369 1 1 1 1 91 LEU CYS 0.45 17369 1 1 1 1 91 LEU ARG 0.23 17369 1 1 1 1 91 LEU LEU 0.21 17369 1 1 1 1 91 LEU LYS 0.07 17369 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17369 _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.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 17369 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17369 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17369 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17369 _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_