data_AVS_bmrb_pdb_report_6336 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6336 _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 6336 1 1 1 1 35 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6336 1 1 1 1 42 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6336 1 1 1 1 132 GLN Anomalous Consistent Consistent Consistent Anomalous 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 6336 1 1 1 1 35 GLN C 176.3 . 176.39 1.96 9.6338e-01 6336 1 1 1 1 35 GLN CA 53.8 . 56.62 2.19 1.9786e-01 6336 1 1 1 1 35 GLN CB 26.8 . 29.1 1.97 2.4300e-01 6336 1 1 1 1 35 GLN CG 37.1 . 33.72 1.1 2.1211e-03 6336 1 1 1 1 35 GLN H 8.28 . 8.22 0.62 9.2291e-01 6336 1 1 1 1 35 GLN HA 3.78 . 4.28 0.44 2.5580e-01 6336 1 1 1 1 35 GLN HB2 1.43 . 2.05 0.28 2.6809e-02 6336 1 1 1 1 35 GLN HB3 -1.42 M 2.04 0.29 8.1554e-33 6336 1 1 1 1 35 GLN HG2 0.63 S 2.32 0.29 5.6235e-09 6336 1 1 1 1 35 GLN HG3 0.63 S 2.32 0.29 5.6235e-09 6336 1 1 1 1 35 GLN N 124.2 . 119.92 4.01 2.8582e-01 6336 1 1 1 1 42 HIS CA 56.4 . 56.37 2.4 9.9003e-01 6336 1 1 1 1 42 HIS CB 31.2 . 29.95 2.15 5.6097e-01 6336 1 1 1 1 42 HIS CD2 117.2 . 119.84 3.3 4.2371e-01 6336 1 1 1 1 42 HIS CE1 141.2 M 136.05 3.58 1.5028e-01 6336 1 1 1 1 42 HIS H 8.19 . 8.25 0.74 9.3538e-01 6336 1 1 1 1 42 HIS HA 4.85 . 4.62 0.51 6.5200e-01 6336 1 1 1 1 42 HIS HB2 3.39 . 3.12 0.43 5.3006e-01 6336 1 1 1 1 42 HIS HB3 2.91 . 3.11 0.45 6.5672e-01 6336 1 1 1 1 42 HIS HD2 6.94 . 7.08 0.5 7.7948e-01 6336 1 1 1 1 42 HIS HE1 7.91 . 8.08 0.57 7.6552e-01 6336 1 1 1 1 42 HIS N 116.9 . 119.44 4.52 5.7415e-01 6336 1 1 1 1 132 GLN C 175.7 . 176.39 1.96 7.2481e-01 6336 1 1 1 1 132 GLN CA 62.0 M 56.62 2.19 1.4025e-02 6336 1 1 1 1 132 GLN CB 28.5 . 29.1 1.97 7.6069e-01 6336 1 1 1 1 132 GLN CG 33.8 . 33.72 1.1 9.4202e-01 6336 1 1 1 1 132 GLN H 7.31 . 8.22 0.62 1.4217e-01 6336 1 1 1 1 132 GLN HA 3.51 . 4.28 0.44 8.0118e-02 6336 1 1 1 1 132 GLN HB2 1.68 . 2.05 0.28 1.8636e-01 6336 1 1 1 1 132 GLN HB3 1.68 . 2.04 0.29 2.1447e-01 6336 1 1 1 1 132 GLN HG2 1.87 . 2.32 0.29 1.2073e-01 6336 1 1 1 1 132 GLN HG3 1.61 . 2.32 0.29 1.4354e-02 6336 1 1 1 1 132 GLN HE21 7.20 . 7.17 0.46 9.4800e-01 6336 1 1 1 1 132 GLN HE22 6.42 . 7.07 0.49 1.8466e-01 6336 1 1 1 1 132 GLN N 110.6 . 119.92 4.01 2.0115e-02 6336 1 1 1 1 132 GLN NE2 111.2 . 111.81 2.2 7.8157e-01 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 6336 1 1 1 1 35 GLN CYS 0.71 6336 1 1 1 1 35 GLN GLU 0.12 6336 1 1 1 1 35 GLN ILE 0.05 6336 1 1 1 1 35 GLN LEU 0.04 6336 1 1 1 1 35 GLN LYS 0.04 6336 1 1 1 1 42 HIS CYS 0.55 6336 1 1 1 1 42 HIS HIS 0.35 6336 1 1 1 1 42 HIS TRP 0.09 6336 1 1 1 1 132 GLN CYS 0.33 6336 1 1 1 1 132 GLN PRO 0.25 6336 1 1 1 1 132 GLN ILE 0.11 6336 1 1 1 1 132 GLN LYS 0.11 6336 1 1 1 1 132 GLN GLN 0.08 6336 1 1 1 1 132 GLN GLU 0.05 6336 1 1 1 1 132 GLN ARG 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6336 _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 6336 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 6336 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6336 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6336 _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_