data_AVS_bmrb_pdb_report_4042 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4042 _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 4042 1 1 1 1 28 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4042 1 1 1 1 33 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB2" 0.9986 4042 1 1 1 1 34 GLU Anomalous Indeterminable Consistent Suspicious Indeterminable Anomalous . . 4042 1 1 1 1 37 ALA Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 4042 1 1 1 1 50 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Anomalous "H > HB2" 0.9986 4042 1 1 1 1 63 GLU Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 4042 1 1 1 1 66 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4042 1 1 1 1 68 VAL Anomalous Indeterminable Consistent Suspicious Indeterminable Anomalous . . 4042 1 1 1 1 70 ALA Anomalous Indeterminable Consistent Consistent Indeterminable 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 4042 1 1 1 1 28 GLN H 5.79 M 8.22 0.62 8.8786e-05 4042 1 1 1 1 28 GLN HA 3.94 . 4.28 0.44 4.3968e-01 4042 1 1 1 1 28 GLN HB2 2.14 . 2.05 0.28 7.4789e-01 4042 1 1 1 1 28 GLN HB3 1.44 . 2.04 0.29 3.8549e-02 4042 1 1 1 1 28 GLN HG2 1.73 . 2.32 0.29 4.1903e-02 4042 1 1 1 1 28 GLN HG3 1.73 . 2.32 0.29 4.1903e-02 4042 1 1 1 1 28 GLN HE21 6.84 . 7.17 0.46 4.7313e-01 4042 1 1 1 1 28 GLN HE22 7.56 . 7.07 0.49 3.1731e-01 4042 1 1 1 1 28 GLN N 125.11 . 119.92 4.01 1.9557e-01 4042 1 1 1 1 28 GLN NE2 112.16 . 111.81 2.2 8.7360e-01 4042 1 1 1 1 33 CYS H 9.28 . 8.42 0.66 1.9256e-01 4042 1 1 1 1 33 CYS HB2 16.93 M 2.95 0.43 0.0000e+00 4042 1 1 1 1 33 CYS HB3 7.72 M 2.98 0.45 6.0648e-26 4042 1 1 1 1 33 CYS N 128.93 . 119.95 4.79 6.0829e-02 4042 1 1 1 1 34 GLU H 7.93 . 8.34 0.61 5.0150e-01 4042 1 1 1 1 34 GLU HA 2.20 S 4.26 0.43 1.6620e-06 4042 1 1 1 1 34 GLU HB2 1.44 . 2.04 0.22 6.3860e-03 4042 1 1 1 1 34 GLU HB3 1.16 S 2.04 0.23 1.3020e-04 4042 1 1 1 1 34 GLU HG2 1.68 . 2.31 0.21 2.6998e-03 4042 1 1 1 1 34 GLU HG3 1.68 . 2.31 0.21 2.6998e-03 4042 1 1 1 1 34 GLU N 109.28 M 120.68 3.68 1.9495e-03 4042 1 1 1 1 37 ALA H 9.44 . 8.2 0.6 3.8766e-02 4042 1 1 1 1 37 ALA HA 4.25 . 4.26 0.42 9.8100e-01 4042 1 1 1 1 37 ALA HB 0.96 . 1.38 0.25 9.2957e-02 4042 1 1 1 1 37 ALA N 138.97 M 123.23 3.7 2.0993e-05 4042 1 1 1 1 50 CYS H 8.88 . 8.42 0.66 4.8582e-01 4042 1 1 1 1 50 CYS HA 4.17 . 4.73 0.57 3.2588e-01 4042 1 1 1 1 50 CYS HB2 14.33 M 2.95 0.43 0.0000e+00 4042 1 1 1 1 50 CYS HB3 4.70 M 2.98 0.45 1.3225e-04 4042 1 1 1 1 50 CYS N 137.27 M 119.95 4.79 2.9934e-04 4042 1 1 1 1 63 GLU H 6.71 . 8.34 0.61 7.5371e-03 4042 1 1 1 1 63 GLU HA 4.60 . 4.26 0.43 4.2912e-01 4042 1 1 1 1 63 GLU HB2 1.90 . 2.04 0.22 5.2454e-01 4042 1 1 1 1 63 GLU HB3 2.39 . 2.04 0.23 1.2807e-01 4042 1 1 1 1 63 GLU HG2 2.38 . 2.31 0.21 7.3888e-01 4042 1 1 1 1 63 GLU HG3 2.27 . 2.31 0.21 8.4894e-01 4042 1 1 1 1 63 GLU N 109.46 M 120.68 3.68 2.2967e-03 4042 1 1 1 1 66 CYS HA 7.83 M 4.73 0.57 5.3702e-08 4042 1 1 1 1 66 CYS HB2 11.05 M 2.95 0.43 3.7418e-79 4042 1 1 1 1 66 CYS HB3 6.00 M 2.98 0.45 1.9315e-11 4042 1 1 1 1 68 VAL H 7.78 . 8.29 0.71 4.7257e-01 4042 1 1 1 1 68 VAL HA 4.22 . 4.16 0.57 9.1617e-01 4042 1 1 1 1 68 VAL HB 1.67 . 1.99 0.33 3.3220e-01 4042 1 1 1 1 68 VAL HG1 0.09 . 0.84 0.27 5.4732e-03 4042 1 1 1 1 68 VAL HG2 -0.47 S 0.83 0.29 7.3684e-06 4042 1 1 1 1 68 VAL N 142.76 M 121.02 4.96 1.1702e-05 4042 1 1 1 1 70 ALA H 6.44 . 8.2 0.6 3.3534e-03 4042 1 1 1 1 70 ALA HA 4.52 . 4.26 0.42 5.3589e-01 4042 1 1 1 1 70 ALA HB 1.05 . 1.38 0.25 1.8683e-01 4042 1 1 1 1 70 ALA N 142.69 M 123.23 3.7 1.4448e-07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4042 _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 4042 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 4042 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4042 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4042 _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_