data_AVS_bmrb_pdb_report_6812 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6812 _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 6812 1 1 1 1 29 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6812 1 1 1 1 44 ASP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6812 1 1 1 1 54 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6812 1 1 1 1 69 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6812 1 1 1 1 83 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 6812 1 1 1 1 29 ASP C 174.11 . 176.41 1.77 1.9379e-01 6812 1 1 1 1 29 ASP CA 61.63 M 54.52 2.1 7.0993e-04 6812 1 1 1 1 29 ASP CB 41.20 . 40.7 1.67 7.6463e-01 6812 1 1 1 1 29 ASP H 7.77 . 8.33 0.57 3.2588e-01 6812 1 1 1 1 29 ASP HA 4.59 . 4.61 0.31 9.4856e-01 6812 1 1 1 1 29 ASP HB2 2.72 . 2.74 0.29 9.4502e-01 6812 1 1 1 1 29 ASP HB3 2.69 . 2.7 0.29 9.7249e-01 6812 1 1 1 1 29 ASP N 114.48 . 120.73 4.2 1.3673e-01 6812 1 1 1 1 44 ASP C 177.81 . 176.41 1.77 4.2897e-01 6812 1 1 1 1 44 ASP CA 55.08 . 54.52 2.1 7.8973e-01 6812 1 1 1 1 44 ASP CB 45.63 . 40.7 1.67 3.1562e-03 6812 1 1 1 1 44 ASP H 8.74 . 8.33 0.57 4.7196e-01 6812 1 1 1 1 44 ASP HA 5.04 . 4.61 0.31 1.6541e-01 6812 1 1 1 1 44 ASP HB2 2.59 . 2.74 0.29 6.0499e-01 6812 1 1 1 1 44 ASP HB3 2.59 . 2.7 0.29 7.0446e-01 6812 1 1 1 1 44 ASP N 101.90 M 120.73 4.2 7.3486e-06 6812 1 1 1 1 54 MET C 173.16 . 176.3 2.13 1.4043e-01 6812 1 1 1 1 54 MET CA 63.98 M 56.16 2.34 8.3213e-04 6812 1 1 1 1 54 MET CB 36.61 . 32.9 2.23 9.6177e-02 6812 1 1 1 1 54 MET CG 29.83 . 32.07 1.45 1.2239e-01 6812 1 1 1 1 54 MET H 7.45 . 8.26 0.6 1.7702e-01 6812 1 1 1 1 54 MET HA 4.96 . 4.39 0.46 2.1530e-01 6812 1 1 1 1 54 MET HB2 1.97 . 2.03 0.38 8.7454e-01 6812 1 1 1 1 54 MET HB3 1.99 . 2.01 0.36 9.5570e-01 6812 1 1 1 1 54 MET HG2 2.32 . 2.44 0.36 7.3888e-01 6812 1 1 1 1 54 MET HG3 2.32 . 2.41 0.4 8.2198e-01 6812 1 1 1 1 54 MET N 123.69 . 120.1 3.88 3.5483e-01 6812 1 1 1 1 69 LEU C 172.80 . 176.97 2.09 4.6019e-02 6812 1 1 1 1 69 LEU CA 56.06 . 55.65 2.21 8.5282e-01 6812 1 1 1 1 69 LEU CB 45.02 . 42.37 1.86 1.5423e-01 6812 1 1 1 1 69 LEU CG 24.91 . 26.77 1.25 1.3675e-01 6812 1 1 1 1 69 LEU CD1 22.21 . 24.73 1.71 1.4057e-01 6812 1 1 1 1 69 LEU H 7.84 . 8.22 0.65 5.5881e-01 6812 1 1 1 1 69 LEU HA 3.99 . 4.32 0.47 4.8260e-01 6812 1 1 1 1 69 LEU HB2 1.74 . 1.63 0.34 7.4629e-01 6812 1 1 1 1 69 LEU HB3 1.74 . 1.57 0.36 6.3677e-01 6812 1 1 1 1 69 LEU HG 1.73 . 1.54 0.33 5.6478e-01 6812 1 1 1 1 69 LEU HD1 0.93 . 0.77 0.27 5.5345e-01 6812 1 1 1 1 69 LEU HD2 0.83 . 0.76 0.28 8.0259e-01 6812 1 1 1 1 69 LEU N 109.15 M 121.98 4.07 1.6197e-03 6812 1 1 1 1 83 LEU C 173.37 . 176.97 2.09 8.4981e-02 6812 1 1 1 1 83 LEU CA 58.01 . 55.65 2.21 2.8558e-01 6812 1 1 1 1 83 LEU CB 43.50 . 42.37 1.86 5.4350e-01 6812 1 1 1 1 83 LEU CG 24.10 . 26.77 1.25 3.2679e-02 6812 1 1 1 1 83 LEU H 9.10 . 8.22 0.65 1.7579e-01 6812 1 1 1 1 83 LEU HA 5.08 . 4.32 0.47 1.0587e-01 6812 1 1 1 1 83 LEU HB2 1.65 . 1.63 0.34 9.5309e-01 6812 1 1 1 1 83 LEU HB3 1.65 . 1.57 0.36 8.2414e-01 6812 1 1 1 1 83 LEU HG 1.42 . 1.54 0.33 7.1613e-01 6812 1 1 1 1 83 LEU HD1 0.80 . 0.77 0.27 9.1153e-01 6812 1 1 1 1 83 LEU HD2 0.80 . 0.76 0.28 8.8640e-01 6812 1 1 1 1 83 LEU N 109.60 M 121.98 4.07 2.3519e-03 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 6812 1 1 1 1 29 ASP ILE 0.29 6812 1 1 1 1 29 ASP PHE 0.25 6812 1 1 1 1 29 ASP CYS 0.17 6812 1 1 1 1 29 ASP TYR 0.16 6812 1 1 1 1 29 ASP LYS 0.05 6812 1 1 1 1 29 ASP ARG 0.02 6812 1 1 1 1 29 ASP LEU 0.01 6812 1 1 1 1 44 ASP GLY 0.63 6812 1 1 1 1 44 ASP LEU 0.15 6812 1 1 1 1 44 ASP CYS 0.14 6812 1 1 1 1 44 ASP ARG 0.04 6812 1 1 1 1 54 MET ILE 0.72 6812 1 1 1 1 54 MET CYS 0.22 6812 1 1 1 1 54 MET GLU 0.04 6812 1 1 1 1 69 LEU GLY 0.57 6812 1 1 1 1 69 LEU CYS 0.25 6812 1 1 1 1 69 LEU LEU 0.11 6812 1 1 1 1 69 LEU ALA 0.05 6812 1 1 1 1 83 LEU CYS 0.3 6812 1 1 1 1 83 LEU LYS 0.23 6812 1 1 1 1 83 LEU ARG 0.19 6812 1 1 1 1 83 LEU GLY 0.15 6812 1 1 1 1 83 LEU LEU 0.08 6812 1 1 1 1 83 LEU ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6812 _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 6812 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 6812 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6812 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6812 _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_