data_AVS_bmrb_pdb_report_5343 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5343 _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 5343 1 1 1 1 11 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5343 1 1 1 1 14 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5343 1 1 1 1 45 GLN 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 5343 1 1 1 1 11 ALA CA 50.4 . 53.16 2.06 1.8031e-01 5343 1 1 1 1 11 ALA CB 18.7 . 18.9 1.85 9.1391e-01 5343 1 1 1 1 11 ALA H 8.23 . 8.2 0.6 9.6012e-01 5343 1 1 1 1 11 ALA HA 4.602 . 4.26 0.42 4.1548e-01 5343 1 1 1 1 11 ALA HB 4.59 M 1.38 0.25 9.7874e-38 5343 1 1 1 1 11 ALA N 124.9 . 123.23 3.7 6.5174e-01 5343 1 1 1 1 14 ALA C 175.8 . 177.8 2.18 3.5892e-01 5343 1 1 1 1 14 ALA CA 50.6 . 53.16 2.06 2.1397e-01 5343 1 1 1 1 14 ALA CB 22.3 . 18.9 1.85 6.6086e-02 5343 1 1 1 1 14 ALA H 8.33 . 8.2 0.6 8.2847e-01 5343 1 1 1 1 14 ALA HA 5.482 . 4.26 0.42 3.6198e-03 5343 1 1 1 1 14 ALA HB 5.48 M 1.38 0.25 1.9124e-60 5343 1 1 1 1 14 ALA N 123.0 . 123.23 3.7 9.5043e-01 5343 1 1 1 1 45 GLN C 174.5 . 176.39 1.96 3.3490e-01 5343 1 1 1 1 45 GLN CA 53.4 . 56.62 2.19 1.4147e-01 5343 1 1 1 1 45 GLN CB 30.7 . 29.1 1.97 4.1669e-01 5343 1 1 1 1 45 GLN CG 33.8 . 33.72 1.1 9.4202e-01 5343 1 1 1 1 45 GLN H 9.37 . 8.22 0.62 6.3619e-02 5343 1 1 1 1 45 GLN HA 5.31 . 4.28 0.44 1.9237e-02 5343 1 1 1 1 45 GLN HB2 1.98 . 2.05 0.28 8.0259e-01 5343 1 1 1 1 45 GLN HB3 1.75 . 2.04 0.29 3.1731e-01 5343 1 1 1 1 45 GLN HG2 2.42 . 2.32 0.29 7.3022e-01 5343 1 1 1 1 45 GLN HG3 2.12 . 2.32 0.29 4.9041e-01 5343 1 1 1 1 45 GLN HE21 9.46 M 7.17 0.46 6.4158e-07 5343 1 1 1 1 45 GLN HE22 6.05 . 7.07 0.49 3.7376e-02 5343 1 1 1 1 45 GLN N 122.8 . 119.92 4.01 4.7263e-01 5343 1 1 1 1 45 GLN NE2 113.1 . 111.81 2.2 5.5763e-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 5343 1 1 1 1 11 ALA ALA 0.97 5343 1 1 1 1 11 ALA CYS 0.02 5343 1 1 1 1 14 ALA ALA 0.52 5343 1 1 1 1 14 ALA LEU 0.27 5343 1 1 1 1 14 ALA CYS 0.17 5343 1 1 1 1 14 ALA LYS 0.01 5343 1 1 1 1 45 GLN CYS 0.38 5343 1 1 1 1 45 GLN GLN 0.32 5343 1 1 1 1 45 GLN LYS 0.16 5343 1 1 1 1 45 GLN GLU 0.1 5343 1 1 1 1 45 GLN ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5343 _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 5343 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 5343 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5343 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5343 _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_