data_AVS_bmrb_pdb_report_4578 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4578 _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 4578 1 1 1 1 16 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4578 1 1 1 1 24 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4578 1 1 1 1 56 TRP Anomalous Consistent Consistent Anomalous Consistent 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 4578 1 1 1 1 16 HIS C 171.50 . 175.19 2.14 8.4654e-02 4578 1 1 1 1 16 HIS CA 52.73 . 56.37 2.4 1.2935e-01 4578 1 1 1 1 16 HIS CB 30.14 . 29.95 2.15 9.2958e-01 4578 1 1 1 1 16 HIS CD2 127.63 . 119.84 3.3 1.8245e-02 4578 1 1 1 1 16 HIS CE1 134.12 . 136.05 3.58 5.8981e-01 4578 1 1 1 1 16 HIS H 6.83 . 8.25 0.74 5.4995e-02 4578 1 1 1 1 16 HIS HA 3.45 . 4.62 0.51 2.1784e-02 4578 1 1 1 1 16 HIS HB2 0.81 S 3.12 0.43 7.7828e-08 4578 1 1 1 1 16 HIS HB3 -0.14 M 3.11 0.45 5.1145e-13 4578 1 1 1 1 16 HIS HD1 8.81 . 10.14 3.5 7.0395e-01 4578 1 1 1 1 16 HIS HD2 0.91 M 7.08 0.5 5.5156e-35 4578 1 1 1 1 16 HIS HE1 0.66 M 8.08 0.57 9.7249e-39 4578 1 1 1 1 16 HIS N 119.61 . 119.44 4.52 9.7000e-01 4578 1 1 1 1 16 HIS ND1 168.23 . 190.74 22.84 3.2435e-01 4578 1 1 1 1 24 GLY C 168.94 . 174.04 1.94 8.5670e-03 4578 1 1 1 1 24 GLY CA 41.74 . 45.33 1.42 1.1466e-02 4578 1 1 1 1 24 GLY H 6.67 . 8.34 0.74 2.4023e-02 4578 1 1 1 1 24 GLY HA2 3.73 . 3.95 0.4 5.8232e-01 4578 1 1 1 1 24 GLY HA3 0.06 M 3.93 0.4 3.8509e-22 4578 1 1 1 1 24 GLY N 104.24 . 109.91 4.29 1.8628e-01 4578 1 1 1 1 56 TRP C 176.18 . 176.1 1.89 9.6624e-01 4578 1 1 1 1 56 TRP CA 56.70 . 57.71 2.65 7.0310e-01 4578 1 1 1 1 56 TRP CB 30.22 . 30.16 2.19 9.7814e-01 4578 1 1 1 1 56 TRP CD1 127.24 . 126.16 1.76 5.3946e-01 4578 1 1 1 1 56 TRP CE3 121.92 . 120.38 1.5 3.0458e-01 4578 1 1 1 1 56 TRP CZ2 114.19 . 114.19 1.09 1.0000e+00 4578 1 1 1 1 56 TRP CZ3 122.04 . 121.57 1.76 7.8943e-01 4578 1 1 1 1 56 TRP CH2 124.63 . 123.75 1.34 5.1136e-01 4578 1 1 1 1 56 TRP H 10.79 M 8.35 0.84 3.6753e-03 4578 1 1 1 1 56 TRP HA 4.83 . 4.74 0.55 8.7002e-01 4578 1 1 1 1 56 TRP HB2 3.70 . 3.22 0.36 1.8242e-01 4578 1 1 1 1 56 TRP HB3 3.89 . 3.18 0.36 4.8584e-02 4578 1 1 1 1 56 TRP HD1 7.82 . 7.16 0.34 5.2237e-02 4578 1 1 1 1 56 TRP HE1 12.75 M 10.13 0.53 7.6773e-07 4578 1 1 1 1 56 TRP HE3 8.06 . 7.17 1.03 3.8755e-01 4578 1 1 1 1 56 TRP HZ2 7.68 . 7.14 0.89 5.4402e-01 4578 1 1 1 1 56 TRP HZ3 7.29 . 6.68 1.02 5.4981e-01 4578 1 1 1 1 56 TRP HH2 7.12 . 6.82 0.94 7.4961e-01 4578 1 1 1 1 56 TRP N 122.69 . 121.87 4.58 8.5791e-01 4578 1 1 1 1 56 TRP NE1 135.09 . 129.48 2.56 2.8422e-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 4578 1 1 1 1 16 HIS CYS 0.45 4578 1 1 1 1 16 HIS TRP 0.42 4578 1 1 1 1 16 HIS HIS 0.12 4578 1 1 1 1 24 GLY LYS 0.3 4578 1 1 1 1 24 GLY LEU 0.23 4578 1 1 1 1 24 GLY ASP 0.16 4578 1 1 1 1 24 GLY CYS 0.08 4578 1 1 1 1 24 GLY TYR 0.07 4578 1 1 1 1 24 GLY ARG 0.06 4578 1 1 1 1 24 GLY ILE 0.04 4578 1 1 1 1 24 GLY ASN 0.02 4578 1 1 1 1 56 TRP TRP 0.51 4578 1 1 1 1 56 TRP CYS 0.43 4578 1 1 1 1 56 TRP HIS 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4578 _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 4578 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 4578 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4578 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4578 _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_