data_AVS_bmrb_pdb_report_16307 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16307 _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 46 GLN Anomalous Consistent Suspicious Anomalous Consistent Duplicate "HE22 > HA" 0.9976 16307 1 1 1 1 65 MET Anomalous Consistent Consistent Anomalous Consistent Duplicate . . 16307 1 1 1 1 120 VAL Anomalous Consistent Consistent Anomalous Consistent Duplicate . . 16307 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 16307 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 46 GLN C 180.0 . 176.31 1.95 5.8450e-02 16307 1 1 1 1 46 GLN CA 58.7 . 56.57 2.14 3.1958e-01 16307 1 1 1 1 46 GLN CB 29.5 . 29.19 1.82 8.6475e-01 16307 1 1 1 1 46 GLN CG 34.5 . 33.76 1.11 5.0499e-01 16307 1 1 1 1 46 GLN H 10.55 S 8.22 0.59 7.8428e-05 16307 1 1 1 1 46 GLN HA 6.99 A 4.27 0.44 6.3367e-10 16307 1 1 1 1 46 GLN HB2 3.35 S 2.05 0.25 1.9929e-07 16307 1 1 1 1 46 GLN HB3 2.85 . 2.02 0.28 3.0339e-03 16307 1 1 1 1 46 GLN HG2 2.68 . 2.32 0.27 1.8242e-01 16307 1 1 1 1 46 GLN HG3 1.81 . 2.29 0.29 9.7890e-02 16307 1 1 1 1 46 GLN HE21 8.8 S 7.24 0.45 5.2695e-04 16307 1 1 1 1 46 GLN HE22 6.25 . 7.02 0.44 8.0118e-02 16307 1 1 1 1 46 GLN N 124.6 D 119.89 3.6 1.9076e-01 16307 1 1 1 1 46 GLN NE2 112.2 . 111.87 1.72 8.4785e-01 16307 1 1 1 1 65 MET C 181.6 . 176.18 2.09 9.5059e-03 16307 1 1 1 1 65 MET CA 59.4 . 56.11 2.23 1.4012e-01 16307 1 1 1 1 65 MET CB 36.9 . 32.99 2.24 8.0892e-02 16307 1 1 1 1 65 MET CG 34.5 . 32.01 1.24 4.4636e-02 16307 1 1 1 1 65 MET CE 19.2 . 17.07 1.58 1.7763e-01 16307 1 1 1 1 65 MET H 8.84 D 8.26 0.6 3.3371e-01 16307 1 1 1 1 65 MET HA 6.02 S 4.41 0.48 7.9604e-04 16307 1 1 1 1 65 MET HB2 3.45 S 2.03 0.34 2.9607e-05 16307 1 1 1 1 65 MET HB3 4.12 A 1.99 0.34 3.7353e-10 16307 1 1 1 1 65 MET HG2 2.72 . 2.42 0.35 3.9137e-01 16307 1 1 1 1 65 MET HG3 3.25 . 2.39 0.38 2.3626e-02 16307 1 1 1 1 65 MET HE1 0.9 . 1.89 0.46 3.1384e-02 16307 1 1 1 1 65 MET HE2 0.9 . 1.89 0.46 3.1384e-02 16307 1 1 1 1 65 MET HE3 0.9 . 1.89 0.46 3.1384e-02 16307 1 1 1 1 65 MET N 123.3 D 120.09 3.57 3.6857e-01 16307 1 1 1 1 120 VAL C 177.8 . 175.62 1.9 2.5123e-01 16307 1 1 1 1 120 VAL CA 69.6 . 62.49 2.86 1.2918e-02 16307 1 1 1 1 120 VAL CB 34.0 . 32.73 1.79 4.7802e-01 16307 1 1 1 1 120 VAL CG1 23.4 . 21.49 1.36 1.6020e-01 16307 1 1 1 1 120 VAL CG2 26.1 . 21.26 1.56 1.9185e-03 16307 1 1 1 1 120 VAL H 8.9 D 8.29 0.67 3.6259e-01 16307 1 1 1 1 120 VAL HA 6.93 A 4.19 0.58 2.3109e-06 16307 1 1 1 1 120 VAL HB 3.14 S 1.98 0.32 2.8896e-04 16307 1 1 1 1 120 VAL HG11 2.76 A 0.83 0.26 1.1443e-13 16307 1 1 1 1 120 VAL HG12 2.76 A 0.83 0.26 1.1443e-13 16307 1 1 1 1 120 VAL HG13 2.76 A 0.83 0.26 1.1443e-13 16307 1 1 1 1 120 VAL HG21 3.31 A 0.8 0.28 3.1230e-19 16307 1 1 1 1 120 VAL HG22 3.31 A 0.8 0.28 3.1230e-19 16307 1 1 1 1 120 VAL HG23 3.31 A 0.8 0.28 3.1230e-19 16307 1 1 1 1 120 VAL N 120.7 D 121.14 4.54 9.2279e-01 16307 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 46 GLN GLN 0.33 16307 1 1 1 1 46 GLN LYS 0.29 16307 1 1 1 1 46 GLN GLU 0.24 16307 1 1 1 1 46 GLN MET 0.05 16307 1 1 1 1 46 GLN ILE 0.04 16307 1 1 1 1 46 GLN ARG 0.01 16307 1 1 1 1 65 MET MET 0.77 16307 1 1 1 1 65 MET ALA 0.2 16307 1 1 1 1 65 MET ILE 0.02 16307 1 1 1 1 120 VAL VAL 0.99 16307 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16307 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 16307 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16307 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16307 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16307 _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_