data_AVS_bmrb_pdb_report_5128 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5128 _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 5128 1 1 1 1 103 PHE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5128 1 1 1 1 108 ALA 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 5128 1 1 1 1 103 PHE CA 61.22 . 58.25 2.73 2.7663e-01 5128 1 1 1 1 103 PHE CB 34.67 . 39.95 2.04 9.6469e-03 5128 1 1 1 1 103 PHE H 7.73 . 8.42 0.74 3.5111e-01 5128 1 1 1 1 103 PHE HA 3.44 . 4.62 0.58 4.1903e-02 5128 1 1 1 1 103 PHE HB2 2.82 . 2.99 0.37 6.4590e-01 5128 1 1 1 1 103 PHE HB3 2.82 . 2.97 0.38 6.9304e-01 5128 1 1 1 1 103 PHE N 102.76 M 120.69 4.18 1.7910e-05 5128 1 1 1 1 108 ALA CA 48.84 . 53.16 2.06 3.5986e-02 5128 1 1 1 1 108 ALA CB 23.04 . 18.9 1.85 2.5232e-02 5128 1 1 1 1 108 ALA H 8.89 . 8.2 0.6 2.5014e-01 5128 1 1 1 1 108 ALA HA 6.39 M 4.26 0.42 3.9484e-07 5128 1 1 1 1 108 ALA HB 1.45 . 1.38 0.25 7.7948e-01 5128 1 1 1 1 108 ALA N 127.71 . 123.23 3.7 2.2597e-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 5128 1 1 1 1 103 PHE VAL 0.41 5128 1 1 1 1 103 PHE ILE 0.13 5128 1 1 1 1 103 PHE GLU 0.11 5128 1 1 1 1 103 PHE LYS 0.07 5128 1 1 1 1 103 PHE PRO 0.06 5128 1 1 1 1 103 PHE GLN 0.05 5128 1 1 1 1 103 PHE MET 0.05 5128 1 1 1 1 103 PHE TYR 0.04 5128 1 1 1 1 103 PHE PHE 0.01 5128 1 1 1 1 103 PHE ARG 0.01 5128 1 1 1 1 108 ALA GLY 0.4 5128 1 1 1 1 108 ALA ALA 0.27 5128 1 1 1 1 108 ALA LEU 0.21 5128 1 1 1 1 108 ALA MET 0.05 5128 1 1 1 1 108 ALA PRO 0.02 5128 1 1 1 1 108 ALA LYS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5128 _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 5128 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 5128 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5128 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5128 _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_