data_AVS_bmrb_pdb_report_4302 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4302 _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 4302 1 1 1 1 17 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4302 1 1 1 1 30 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4302 1 1 1 1 32 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 4302 1 1 1 1 35 HIS Anomalous Consistent Consistent Consistent Anomalous 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 4302 1 1 1 1 17 ALA C 177.8 . 177.8 2.18 1.0000e+00 4302 1 1 1 1 17 ALA CA 55.5 . 53.16 2.06 2.5599e-01 4302 1 1 1 1 17 ALA CB 16.6 . 18.9 1.85 2.1378e-01 4302 1 1 1 1 17 ALA H 8.21 . 8.2 0.6 9.8670e-01 4302 1 1 1 1 17 ALA HA 3.12 . 4.26 0.42 6.6419e-03 4302 1 1 1 1 17 ALA HB -0.75 M 1.38 0.25 1.5955e-17 4302 1 1 1 1 17 ALA N 118.9 . 123.23 3.7 2.4189e-01 4302 1 1 1 1 30 ALA C 177.1 . 177.8 2.18 7.4813e-01 4302 1 1 1 1 30 ALA CA 47.7 . 53.16 2.06 8.0376e-03 4302 1 1 1 1 30 ALA CB 19.7 . 18.9 1.85 6.6543e-01 4302 1 1 1 1 30 ALA H 7.08 . 8.2 0.6 6.1948e-02 4302 1 1 1 1 30 ALA HA 4.29 . 4.26 0.42 9.4306e-01 4302 1 1 1 1 30 ALA HB -0.71 M 1.38 0.25 6.2718e-17 4302 1 1 1 1 30 ALA N 119.7 . 123.23 3.7 3.4006e-01 4302 1 1 1 1 32 TRP C 176.0 . 176.1 1.89 9.5780e-01 4302 1 1 1 1 32 TRP CA 54.0 . 57.71 2.65 1.6151e-01 4302 1 1 1 1 32 TRP CB 29.3 . 30.16 2.19 6.9455e-01 4302 1 1 1 1 32 TRP CD1 129.0 . 126.16 1.76 1.0661e-01 4302 1 1 1 1 32 TRP CE3 115.1 M 120.38 1.5 4.3155e-04 4302 1 1 1 1 32 TRP CZ2 125.7 M 114.19 1.09 4.5845e-26 4302 1 1 1 1 32 TRP CZ3 122.4 . 121.57 1.76 6.3722e-01 4302 1 1 1 1 32 TRP CH2 120.8 . 123.75 1.34 2.7701e-02 4302 1 1 1 1 32 TRP H 6.01 . 8.35 0.84 5.3410e-03 4302 1 1 1 1 32 TRP HA 4.63 . 4.74 0.55 8.4148e-01 4302 1 1 1 1 32 TRP HB2 3.62 . 3.22 0.36 2.6652e-01 4302 1 1 1 1 32 TRP HB3 3.24 . 3.18 0.36 8.6763e-01 4302 1 1 1 1 32 TRP HD1 7.34 . 7.16 0.34 5.9652e-01 4302 1 1 1 1 32 TRP HE1 10.32 . 10.13 0.53 7.1998e-01 4302 1 1 1 1 32 TRP HE3 7.50 . 7.17 1.03 7.4867e-01 4302 1 1 1 1 32 TRP HZ2 7.43 . 7.14 0.89 7.4454e-01 4302 1 1 1 1 32 TRP HZ3 7.31 . 6.68 1.02 5.3681e-01 4302 1 1 1 1 32 TRP HH2 7.39 . 6.82 0.94 5.4426e-01 4302 1 1 1 1 32 TRP N 110.2 . 121.87 4.58 1.0833e-02 4302 1 1 1 1 32 TRP NE1 130.9 . 129.48 2.56 5.7911e-01 4302 1 1 1 1 35 HIS C 180.4 M 175.19 2.14 1.4909e-02 4302 1 1 1 1 35 HIS CA 59.2 . 56.37 2.4 2.3833e-01 4302 1 1 1 1 35 HIS CB 30.5 . 29.95 2.15 7.9809e-01 4302 1 1 1 1 35 HIS CD2 120.3 . 119.84 3.3 8.8914e-01 4302 1 1 1 1 35 HIS CE1 139.0 . 136.05 3.58 4.0993e-01 4302 1 1 1 1 35 HIS H 9.56 . 8.25 0.74 7.6682e-02 4302 1 1 1 1 35 HIS HA 4.71 . 4.62 0.51 8.5992e-01 4302 1 1 1 1 35 HIS HB2 3.53 . 3.12 0.43 3.4034e-01 4302 1 1 1 1 35 HIS HB3 3.16 . 3.11 0.45 9.1153e-01 4302 1 1 1 1 35 HIS HD2 7.37 . 7.08 0.5 5.6191e-01 4302 1 1 1 1 35 HIS HE1 7.96 . 8.08 0.57 8.3326e-01 4302 1 1 1 1 35 HIS N 127.3 . 119.44 4.52 8.2046e-02 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 4302 1 1 1 1 17 ALA MET 0.72 4302 1 1 1 1 17 ALA ALA 0.18 4302 1 1 1 1 17 ALA ILE 0.06 4302 1 1 1 1 17 ALA CYS 0.02 4302 1 1 1 1 30 ALA GLY 0.75 4302 1 1 1 1 30 ALA ALA 0.21 4302 1 1 1 1 30 ALA CYS 0.01 4302 1 1 1 1 32 TRP CYS 0.68 4302 1 1 1 1 32 TRP HIS 0.31 4302 1 1 1 1 35 HIS TRP 0.39 4302 1 1 1 1 35 HIS CYS 0.31 4302 1 1 1 1 35 HIS HIS 0.29 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4302 _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 4302 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 4302 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4302 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4302 _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_