data_AVS_bmrb_pdb_report_5706 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5706 _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 5706 1 1 1 1 53 ILE Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB" 0.9982 5706 1 1 1 1 68 MET Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5706 1 1 1 1 137 ASN 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 5706 1 1 1 1 53 ILE CA 65.700 . 61.59 2.78 1.3930e-01 5706 1 1 1 1 53 ILE CB 39.201 . 38.58 2.09 7.6637e-01 5706 1 1 1 1 53 ILE HA 4.187 . 4.2 0.56 9.8148e-01 5706 1 1 1 1 53 ILE HB 38.700 M 1.8 0.31 0.0000e+00 5706 1 1 1 1 68 MET C 181.614 M 176.3 2.13 1.2602e-02 5706 1 1 1 1 68 MET CA 59.884 . 56.16 2.34 1.1151e-01 5706 1 1 1 1 68 MET CB 33.569 . 32.9 2.23 7.6418e-01 5706 1 1 1 1 68 MET CG 30.854 . 32.07 1.45 4.0168e-01 5706 1 1 1 1 68 MET H 7.947 . 8.26 0.6 6.0190e-01 5706 1 1 1 1 68 MET HA 3.576 . 4.39 0.46 7.6800e-02 5706 1 1 1 1 68 MET HB2 1.862 . 2.03 0.38 6.5841e-01 5706 1 1 1 1 68 MET HB3 1.744 . 2.01 0.36 4.5997e-01 5706 1 1 1 1 68 MET HG2 1.942 . 2.44 0.36 1.6656e-01 5706 1 1 1 1 68 MET HG3 1.092 S 2.41 0.4 9.8422e-04 5706 1 1 1 1 68 MET N 118.709 . 120.1 3.88 7.1997e-01 5706 1 1 1 1 137 ASN C 177.225 . 175.16 1.76 2.4068e-01 5706 1 1 1 1 137 ASN CA 56.565 . 53.43 1.94 1.0610e-01 5706 1 1 1 1 137 ASN CB 40.555 . 38.66 1.78 2.8705e-01 5706 1 1 1 1 137 ASN H 8.972 . 8.37 0.65 3.5437e-01 5706 1 1 1 1 137 ASN HA 4.628 . 4.7 0.39 8.5353e-01 5706 1 1 1 1 137 ASN HB2 2.923 . 2.8 0.34 7.1753e-01 5706 1 1 1 1 137 ASN HB3 3.207 . 2.78 0.34 2.0916e-01 5706 1 1 1 1 137 ASN HD21 9.508 M 7.27 0.52 1.6786e-05 5706 1 1 1 1 137 ASN HD22 8.818 . 7.2 0.52 1.8612e-03 5706 1 1 1 1 137 ASN N 117.334 . 119.13 4.42 6.8450e-01 5706 1 1 1 1 137 ASN ND2 120.708 . 112.83 2.6 2.4455e-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 5706 1 1 1 1 53 ILE ILE 0.8 5706 1 1 1 1 53 ILE CYS 0.1 5706 1 1 1 1 53 ILE PHE 0.05 5706 1 1 1 1 53 ILE TYR 0.03 5706 1 1 1 1 68 MET CYS 0.37 5706 1 1 1 1 68 MET GLN 0.18 5706 1 1 1 1 68 MET MET 0.16 5706 1 1 1 1 68 MET GLU 0.12 5706 1 1 1 1 68 MET LYS 0.11 5706 1 1 1 1 68 MET ILE 0.02 5706 1 1 1 1 68 MET ARG 0.01 5706 1 1 1 1 137 ASN PHE 0.19 5706 1 1 1 1 137 ASN TYR 0.17 5706 1 1 1 1 137 ASN ASP 0.15 5706 1 1 1 1 137 ASN CYS 0.15 5706 1 1 1 1 137 ASN LEU 0.13 5706 1 1 1 1 137 ASN LYS 0.11 5706 1 1 1 1 137 ASN ASN 0.03 5706 1 1 1 1 137 ASN ILE 0.03 5706 1 1 1 1 137 ASN ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5706 _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 5706 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 5706 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5706 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5706 _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_