data_AVS_bmrb_pdb_report_4154 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4154 _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 4154 1 1 1 1 49 HIS Anomalous Consistent Consistent Consistent Suspicious Anomalous . . 4154 1 1 1 1 82 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4154 1 1 1 1 95 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4154 1 1 1 1 106 TRP Anomalous Suspicious 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 4154 1 1 1 1 49 HIS C 174.0 . 175.19 2.14 5.7816e-01 4154 1 1 1 1 49 HIS CB 37.1 S 29.95 2.15 8.8234e-04 4154 1 1 1 1 49 HIS CD2 122.8 . 119.84 3.3 3.6974e-01 4154 1 1 1 1 49 HIS CE1 136.3 . 136.05 3.58 9.4433e-01 4154 1 1 1 1 49 HIS HB2 3.07 . 3.12 0.43 9.0743e-01 4154 1 1 1 1 49 HIS HB3 3.18 . 3.11 0.45 8.7638e-01 4154 1 1 1 1 49 HIS HD1 12.01 . 10.14 3.5 5.9314e-01 4154 1 1 1 1 49 HIS HD2 6.68 . 7.08 0.5 4.2371e-01 4154 1 1 1 1 49 HIS HE1 7.23 . 8.08 0.57 1.3590e-01 4154 1 1 1 1 49 HIS ND1 167.8 . 190.74 22.84 3.1520e-01 4154 1 1 1 1 49 HIS NE2 246.8 M 179.81 13.86 1.3427e-06 4154 1 1 1 1 82 SER C 174.2 . 174.53 1.73 8.4872e-01 4154 1 1 1 1 82 SER CA 61.9 . 58.57 2.12 1.1624e-01 4154 1 1 1 1 82 SER CB 64.0 . 63.8 1.57 8.9863e-01 4154 1 1 1 1 82 SER H 7.98 . 8.29 0.62 6.1707e-01 4154 1 1 1 1 82 SER HA 5.03 . 4.51 0.43 2.2655e-01 4154 1 1 1 1 82 SER HB2 3.98 . 3.88 0.29 7.3022e-01 4154 1 1 1 1 82 SER HB3 3.90 . 3.87 0.31 9.2291e-01 4154 1 1 1 1 82 SER HG 10.10 M 5.33 1.16 3.9213e-05 4154 1 1 1 1 82 SER N 122.0 . 116.3 3.95 1.4901e-01 4154 1 1 1 1 95 ASP C 176.3 . 176.41 1.77 9.5045e-01 4154 1 1 1 1 95 ASP CA 61.1 M 54.52 2.1 1.7283e-03 4154 1 1 1 1 95 ASP CB 42.3 . 40.7 1.67 3.3802e-01 4154 1 1 1 1 95 ASP H 6.96 . 8.33 0.57 1.6239e-02 4154 1 1 1 1 95 ASP HA 3.89 . 4.61 0.31 2.0202e-02 4154 1 1 1 1 95 ASP HB2 2.48 . 2.74 0.29 3.6996e-01 4154 1 1 1 1 95 ASP HB3 2.74 . 2.7 0.29 8.9030e-01 4154 1 1 1 1 95 ASP N 118.1 . 120.73 4.2 5.3119e-01 4154 1 1 1 1 106 TRP CA 57.8 . 57.71 2.65 9.7291e-01 4154 1 1 1 1 106 TRP CB 30.2 . 30.16 2.19 9.8543e-01 4154 1 1 1 1 106 TRP CD1 126.5 . 126.16 1.76 8.4682e-01 4154 1 1 1 1 106 TRP CE3 138.5 M 120.38 1.5 1.3472e-33 4154 1 1 1 1 106 TRP CZ2 114.1 . 114.19 1.09 9.3419e-01 4154 1 1 1 1 106 TRP CZ3 132.7 M 121.57 1.76 2.5510e-10 4154 1 1 1 1 106 TRP CH2 133.1 M 123.75 1.34 3.0024e-12 4154 1 1 1 1 106 TRP H 7.84 . 8.35 0.84 5.4376e-01 4154 1 1 1 1 106 TRP HA 4.46 . 4.74 0.55 6.1069e-01 4154 1 1 1 1 106 TRP HB2 3.32 . 3.22 0.36 7.8118e-01 4154 1 1 1 1 106 TRP HB3 2.82 . 3.18 0.36 3.1731e-01 4154 1 1 1 1 106 TRP HD1 7.06 . 7.16 0.34 7.6867e-01 4154 1 1 1 1 106 TRP HE1 10.04 . 10.13 0.53 8.6516e-01 4154 1 1 1 1 106 TRP HE3 7.56 . 7.17 1.03 7.0495e-01 4154 1 1 1 1 106 TRP HZ2 7.20 . 7.14 0.89 9.4625e-01 4154 1 1 1 1 106 TRP HZ3 6.90 . 6.68 1.02 8.2923e-01 4154 1 1 1 1 106 TRP HH2 6.92 . 6.82 0.94 9.1528e-01 4154 1 1 1 1 106 TRP N 127.0 . 121.87 4.58 2.6268e-01 4154 1 1 1 1 106 TRP NE1 126.9 . 129.48 2.56 3.1354e-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 4154 1 1 1 1 49 HIS TYR 0.62 4154 1 1 1 1 49 HIS TRP 0.23 4154 1 1 1 1 49 HIS HIS 0.13 4154 1 1 1 1 82 SER SER 0.98 4154 1 1 1 1 82 SER THR 0.01 4154 1 1 1 1 95 ASP PHE 0.21 4154 1 1 1 1 95 ASP CYS 0.19 4154 1 1 1 1 95 ASP ILE 0.14 4154 1 1 1 1 95 ASP TYR 0.13 4154 1 1 1 1 95 ASP ARG 0.12 4154 1 1 1 1 95 ASP LYS 0.1 4154 1 1 1 1 95 ASP LEU 0.03 4154 1 1 1 1 95 ASP GLY 0.02 4154 1 1 1 1 106 TRP CYS 0.63 4154 1 1 1 1 106 TRP HIS 0.36 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4154 _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 4154 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 4154 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4154 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4154 _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_