data_AVS_bmrb_pdb_report_34140 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 34140 _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 22 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Suspicious . . 34140 1 1 1 1 46 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 34140 1 1 1 1 46 LYS . . . . . . "HE3 > HB2" 0.9970 34140 1 1 1 1 46 LYS . . . . . . "HE3 > HB3" 0.9974 34140 1 1 1 1 46 LYS . . . . . . "HE3 > HD2" 0.9989 34140 1 1 1 1 77 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34140 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 22 ASN H 8.498 . 8.34 0.63 8.0197e-01 34140 1 1 1 1 22 ASN HA 4.311 . 4.67 0.36 3.1866e-01 34140 1 1 1 1 22 ASN HB2 -0.503 A 2.81 0.31 1.1698e-26 34140 1 1 1 1 22 ASN HB3 2.124 . 2.75 0.33 5.7832e-02 34140 1 1 1 1 22 ASN HD21 5.987 . 7.35 0.48 4.5172e-03 34140 1 1 1 1 22 ASN HD22 6.791 . 7.14 0.49 4.7631e-01 34140 1 1 1 1 22 ASN N 122.692 . 118.93 4.03 3.5056e-01 34140 1 1 1 1 22 ASN ND2 103.439 S 112.75 2.23 2.9755e-05 34140 1 1 1 1 46 LYS CA 53.896 . 56.95 2.2 1.6508e-01 34140 1 1 1 1 46 LYS CD 29.350 . 28.96 1.08 7.1802e-01 34140 1 1 1 1 46 LYS CE 40.559 . 41.89 0.82 1.0455e-01 34140 1 1 1 1 46 LYS H 8.652 . 8.19 0.6 4.4130e-01 34140 1 1 1 1 46 LYS HA 5.306 . 4.27 0.44 1.8545e-02 34140 1 1 1 1 46 LYS HB2 1.545 . 1.78 0.25 3.4722e-01 34140 1 1 1 1 46 LYS HB3 1.256 . 1.74 0.27 7.3038e-02 34140 1 1 1 1 46 LYS HD2 0.952 . 1.61 0.22 2.7815e-03 34140 1 1 1 1 46 LYS HD3 0.810 S 1.6 0.22 3.2953e-04 34140 1 1 1 1 46 LYS HE2 1.481 S 2.92 0.19 3.6279e-14 34140 1 1 1 1 46 LYS HE3 0.916 A 2.91 0.2 2.0623e-23 34140 1 1 1 1 46 LYS N 122.501 . 121.05 3.77 7.0033e-01 34140 1 1 1 1 77 GLN CA 55.989 . 56.57 2.14 7.8601e-01 34140 1 1 1 1 77 GLN CB 29.271 . 29.19 1.82 9.6450e-01 34140 1 1 1 1 77 GLN H 8.550 . 8.22 0.59 5.7594e-01 34140 1 1 1 1 77 GLN HA 3.894 . 4.27 0.44 3.9280e-01 34140 1 1 1 1 77 GLN HB2 0.757 S 2.05 0.25 2.3160e-07 34140 1 1 1 1 77 GLN HB3 -0.995 A 2.02 0.28 4.8823e-27 34140 1 1 1 1 77 GLN HG2 2.687 . 2.32 0.27 1.7406e-01 34140 1 1 1 1 77 GLN HG3 2.604 . 2.29 0.29 2.7892e-01 34140 1 1 1 1 77 GLN HE21 7.955 . 7.24 0.45 1.1209e-01 34140 1 1 1 1 77 GLN HE22 6.865 . 7.02 0.44 7.2463e-01 34140 1 1 1 1 77 GLN N 127.593 . 119.89 3.6 3.2377e-02 34140 1 1 1 1 77 GLN NE2 116.479 . 111.87 1.72 7.3699e-03 34140 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 LYS CYS 0.54 34140 1 1 1 1 46 LYS LYS 0.29 34140 1 1 1 1 46 LYS LEU 0.1 34140 1 1 1 1 46 LYS ILE 0.02 34140 1 1 1 1 46 LYS ARG 0.01 34140 1 1 1 1 77 GLN GLN 0.16 34140 1 1 1 1 77 GLN HIS 0.14 34140 1 1 1 1 77 GLN LYS 0.14 34140 1 1 1 1 77 GLN TRP 0.12 34140 1 1 1 1 77 GLN GLU 0.12 34140 1 1 1 1 77 GLN ARG 0.11 34140 1 1 1 1 77 GLN CYS 0.11 34140 1 1 1 1 77 GLN MET 0.04 34140 1 1 1 1 77 GLN LEU 0.01 34140 1 1 1 1 77 GLN ILE 0.01 34140 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 34140 _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 34140 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 34140 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 34140 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 34140 _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_