data_AVS_bmrb_pdb_report_11109 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11109 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 23 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11109 1 1 1 1 29 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11109 1 1 1 1 34 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11109 1 1 1 1 39 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11109 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 23 ASP C 175.514 . 176.41 1.77 6.1271e-01 11109 1 1 1 1 23 ASP CA 51.531 . 54.52 2.1 1.5464e-01 11109 1 1 1 1 23 ASP CB 42.357 . 40.7 1.67 3.2109e-01 11109 1 1 1 1 23 ASP H 6.039 A 8.33 0.57 5.8372e-05 11109 1 1 1 1 23 ASP HA 4.529 . 4.61 0.31 7.9387e-01 11109 1 1 1 1 23 ASP HB2 2.796 . 2.74 0.29 8.4688e-01 11109 1 1 1 1 23 ASP HB3 2.527 . 2.7 0.29 5.5081e-01 11109 1 1 1 1 23 ASP N 119.743 . 120.73 4.2 8.1421e-01 11109 1 1 1 1 29 LEU C 173.702 . 176.97 2.09 1.1790e-01 11109 1 1 1 1 29 LEU CA 53.251 . 55.65 2.21 2.7769e-01 11109 1 1 1 1 29 LEU CB 44.934 . 42.37 1.86 1.6805e-01 11109 1 1 1 1 29 LEU CG 26.818 . 26.77 1.25 9.6937e-01 11109 1 1 1 1 29 LEU CD1 25.998 . 24.73 1.71 4.5838e-01 11109 1 1 1 1 29 LEU CD2 28.643 A 24.1 1.78 1.0703e-02 11109 1 1 1 1 29 LEU H 8.940 . 8.22 0.65 2.6799e-01 11109 1 1 1 1 29 LEU HA 5.275 . 4.32 0.47 4.2162e-02 11109 1 1 1 1 29 LEU HB2 2.245 . 1.63 0.34 7.0479e-02 11109 1 1 1 1 29 LEU HB3 1.057 . 1.57 0.36 1.5416e-01 11109 1 1 1 1 29 LEU HG 1.875 . 1.54 0.33 3.1003e-01 11109 1 1 1 1 29 LEU HD11 1.279 . 0.77 0.27 5.9405e-02 11109 1 1 1 1 29 LEU HD12 1.279 . 0.77 0.27 5.9405e-02 11109 1 1 1 1 29 LEU HD13 1.279 . 0.77 0.27 5.9405e-02 11109 1 1 1 1 29 LEU HD21 0.964 . 0.76 0.28 4.6626e-01 11109 1 1 1 1 29 LEU HD22 0.964 . 0.76 0.28 4.6626e-01 11109 1 1 1 1 29 LEU HD23 0.964 . 0.76 0.28 4.6626e-01 11109 1 1 1 1 29 LEU N 130.238 . 121.98 4.07 4.2459e-02 11109 1 1 1 1 34 ALA C 176.940 . 177.8 2.18 6.9322e-01 11109 1 1 1 1 34 ALA CA 47.563 . 53.16 2.06 6.5879e-03 11109 1 1 1 1 34 ALA CB 19.375 . 18.9 1.85 7.9737e-01 11109 1 1 1 1 34 ALA H 7.150 . 8.2 0.6 8.0118e-02 11109 1 1 1 1 34 ALA HA 4.295 . 4.26 0.42 9.3359e-01 11109 1 1 1 1 34 ALA HB1 -0.797 A 1.38 0.25 3.0928e-18 11109 1 1 1 1 34 ALA HB2 -0.797 A 1.38 0.25 3.0928e-18 11109 1 1 1 1 34 ALA HB3 -0.797 A 1.38 0.25 3.0928e-18 11109 1 1 1 1 34 ALA N 120.272 . 123.23 3.7 4.2402e-01 11109 1 1 1 1 39 HIS C 180.457 A 175.19 2.14 1.3847e-02 11109 1 1 1 1 39 HIS CA 59.198 . 56.37 2.4 2.3866e-01 11109 1 1 1 1 39 HIS CB 30.871 . 29.95 2.15 6.6838e-01 11109 1 1 1 1 39 HIS CD2 120.123 . 119.84 3.3 9.3166e-01 11109 1 1 1 1 39 HIS H 9.473 . 8.25 0.74 9.8391e-02 11109 1 1 1 1 39 HIS HA 4.634 . 4.62 0.51 9.7810e-01 11109 1 1 1 1 39 HIS HB2 3.468 . 3.12 0.43 4.1834e-01 11109 1 1 1 1 39 HIS HB3 2.999 . 3.11 0.45 8.0517e-01 11109 1 1 1 1 39 HIS HD2 7.313 . 7.08 0.5 6.4122e-01 11109 1 1 1 1 39 HIS N 127.266 . 119.44 4.52 8.3378e-02 11109 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 23 ASP ASP 0.28 11109 1 1 1 1 23 ASP LEU 0.22 11109 1 1 1 1 23 ASP CYS 0.13 11109 1 1 1 1 23 ASP ASN 0.09 11109 1 1 1 1 23 ASP ARG 0.08 11109 1 1 1 1 23 ASP LYS 0.06 11109 1 1 1 1 23 ASP GLY 0.04 11109 1 1 1 1 23 ASP PHE 0.03 11109 1 1 1 1 23 ASP TYR 0.02 11109 1 1 1 1 29 LEU GLY 0.57 11109 1 1 1 1 29 LEU CYS 0.25 11109 1 1 1 1 29 LEU ARG 0.12 11109 1 1 1 1 29 LEU LEU 0.05 11109 1 1 1 1 34 ALA GLY 0.81 11109 1 1 1 1 34 ALA ALA 0.16 11109 1 1 1 1 39 HIS TRP 0.39 11109 1 1 1 1 39 HIS CYS 0.32 11109 1 1 1 1 39 HIS HIS 0.27 11109 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11109 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 11109 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11109 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11109 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11109 _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_