data_AVS_bmrb_pdb_report_7187 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7187 _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 7187 1 1 1 1 13 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7187 1 1 1 1 88 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 1.0000 7187 1 1 1 1 88 ASN . . . . . . "HA > HB3" 1.0000 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 7187 1 1 1 1 13 TRP C 170.611 M 176.1 1.89 3.6815e-03 7187 1 1 1 1 13 TRP CA 58.06 . 57.71 2.65 8.9492e-01 7187 1 1 1 1 13 TRP CB 32.883 . 30.16 2.19 2.1373e-01 7187 1 1 1 1 13 TRP CD1 124.247 . 126.16 1.76 2.7707e-01 7187 1 1 1 1 13 TRP CE3 116.848 . 120.38 1.5 1.8539e-02 7187 1 1 1 1 13 TRP CZ2 111.967 . 114.19 1.09 4.1405e-02 7187 1 1 1 1 13 TRP CH2 120.916 . 123.75 1.34 3.4436e-02 7187 1 1 1 1 13 TRP H 8.817 . 8.35 0.84 5.7824e-01 7187 1 1 1 1 13 TRP HA 5.064 . 4.74 0.55 5.5580e-01 7187 1 1 1 1 13 TRP HB2 2.919 . 3.22 0.36 4.0309e-01 7187 1 1 1 1 13 TRP HB3 2.785 . 3.18 0.36 2.7254e-01 7187 1 1 1 1 13 TRP HD1 7.235 . 7.16 0.34 8.2541e-01 7187 1 1 1 1 13 TRP HE1 9.245 . 10.13 0.53 9.4957e-02 7187 1 1 1 1 13 TRP HE3 7.585 . 7.17 1.03 6.8701e-01 7187 1 1 1 1 13 TRP HZ2 7.432 . 7.14 0.89 7.4284e-01 7187 1 1 1 1 13 TRP HZ3 6.772 . 6.68 1.02 9.2813e-01 7187 1 1 1 1 13 TRP HH2 7.162 . 6.82 0.94 7.1598e-01 7187 1 1 1 1 13 TRP N 121.451 . 121.87 4.58 9.2711e-01 7187 1 1 1 1 88 ASN CA 50.039 . 53.43 1.94 8.0475e-02 7187 1 1 1 1 88 ASN CB 38.971 . 38.66 1.78 8.6130e-01 7187 1 1 1 1 88 ASN H 8.258 . 8.37 0.65 8.6320e-01 7187 1 1 1 1 88 ASN HA 1.752 M 4.7 0.39 4.0626e-14 7187 1 1 1 1 88 ASN HB2 2.343 . 2.8 0.34 1.7891e-01 7187 1 1 1 1 88 ASN HB3 2.711 . 2.78 0.34 8.3918e-01 7187 1 1 1 1 88 ASN HD21 7.842 . 7.27 0.52 2.7133e-01 7187 1 1 1 1 88 ASN N 128.224 . 119.13 4.42 3.9641e-02 7187 1 1 1 1 88 ASN ND2 116.6 . 112.83 2.6 1.4706e-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 7187 1 1 1 1 13 TRP CYS 0.95 7187 1 1 1 1 13 TRP TRP 0.04 7187 1 1 1 1 88 ASN ASN 0.56 7187 1 1 1 1 88 ASN CYS 0.19 7187 1 1 1 1 88 ASN ASP 0.15 7187 1 1 1 1 88 ASN TYR 0.02 7187 1 1 1 1 88 ASN PHE 0.02 7187 1 1 1 1 88 ASN LEU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7187 _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 7187 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 7187 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7187 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7187 _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_