data_AVS_bmrb_pdb_report_5679 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5679 _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 5679 1 1 1 1 44 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5679 1 1 1 1 84 GLN Anomalous Consistent Consistent Anomalous Anomalous Consistent . . 5679 1 1 1 1 127 GLN Anomalous Consistent Consistent Anomalous 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 5679 1 1 1 1 44 GLN C 175.8 . 176.39 1.96 7.6340e-01 5679 1 1 1 1 44 GLN CA 54.3 . 56.62 2.19 2.8944e-01 5679 1 1 1 1 44 GLN CB 30.6 . 29.1 1.97 4.4641e-01 5679 1 1 1 1 44 GLN CG 33.5 . 33.72 1.1 8.4148e-01 5679 1 1 1 1 44 GLN CD 179.6 . 179.68 1.17 9.4549e-01 5679 1 1 1 1 44 GLN H 7.28 . 8.22 0.62 1.2949e-01 5679 1 1 1 1 44 GLN HA 4.89 . 4.28 0.44 1.6564e-01 5679 1 1 1 1 44 GLN HB2 1.81 . 2.05 0.28 3.9137e-01 5679 1 1 1 1 44 GLN HB3 2.83 . 2.04 0.29 6.4470e-03 5679 1 1 1 1 44 GLN HG2 2.37 . 2.32 0.29 8.6311e-01 5679 1 1 1 1 44 GLN HG3 2.66 . 2.32 0.29 2.4103e-01 5679 1 1 1 1 44 GLN HE21 7.26 . 7.17 0.46 8.4488e-01 5679 1 1 1 1 44 GLN HE22 9.14 M 7.07 0.49 2.3948e-05 5679 1 1 1 1 44 GLN N 115.9 . 119.92 4.01 3.1611e-01 5679 1 1 1 1 44 GLN NE2 110.6 . 111.81 2.2 5.8232e-01 5679 1 1 1 1 84 GLN C 174.6 . 176.39 1.96 3.6110e-01 5679 1 1 1 1 84 GLN CA 53.2 . 56.62 2.19 1.1837e-01 5679 1 1 1 1 84 GLN CB 28.7 . 29.1 1.97 8.3910e-01 5679 1 1 1 1 84 GLN CG 33.1 . 33.72 1.1 5.7300e-01 5679 1 1 1 1 84 GLN CD 181.5 M 179.68 1.17 1.1981e-01 5679 1 1 1 1 84 GLN H 7.32 . 8.22 0.62 1.4661e-01 5679 1 1 1 1 84 GLN HA 5.11 . 4.28 0.44 5.9246e-02 5679 1 1 1 1 84 GLN HB2 2.02 . 2.05 0.28 9.1468e-01 5679 1 1 1 1 84 GLN HB3 2.25 . 2.04 0.29 4.6898e-01 5679 1 1 1 1 84 GLN HG2 2.07 . 2.32 0.29 3.8865e-01 5679 1 1 1 1 84 GLN HG3 2.40 . 2.32 0.29 7.8265e-01 5679 1 1 1 1 84 GLN HE21 7.48 . 7.17 0.46 5.0037e-01 5679 1 1 1 1 84 GLN HE22 9.79 M 7.07 0.49 2.8401e-08 5679 1 1 1 1 84 GLN N 118.7 . 119.92 4.01 7.6095e-01 5679 1 1 1 1 84 GLN NE2 115.9 . 111.81 2.2 6.3014e-02 5679 1 1 1 1 127 GLN C 175.8 . 176.39 1.96 7.6340e-01 5679 1 1 1 1 127 GLN CA 53.6 . 56.62 2.19 1.6790e-01 5679 1 1 1 1 127 GLN CB 30.1 . 29.1 1.97 6.1172e-01 5679 1 1 1 1 127 GLN CG 32.5 . 33.72 1.1 2.6739e-01 5679 1 1 1 1 127 GLN CD 181.4 M 179.68 1.17 1.4154e-01 5679 1 1 1 1 127 GLN H 7.43 . 8.22 0.62 2.0259e-01 5679 1 1 1 1 127 GLN HA 5.01 . 4.28 0.44 9.7097e-02 5679 1 1 1 1 127 GLN HB2 1.89 . 2.05 0.28 5.6771e-01 5679 1 1 1 1 127 GLN HB3 2.61 . 2.04 0.29 4.9354e-02 5679 1 1 1 1 127 GLN HG2 2.38 . 2.32 0.29 8.3609e-01 5679 1 1 1 1 127 GLN HG3 2.69 . 2.32 0.29 2.0200e-01 5679 1 1 1 1 127 GLN HE21 7.26 . 7.17 0.46 8.4488e-01 5679 1 1 1 1 127 GLN HE22 9.54 M 7.07 0.49 4.6355e-07 5679 1 1 1 1 127 GLN N 117.0 . 119.92 4.01 4.6650e-01 5679 1 1 1 1 127 GLN NE2 111.4 . 111.81 2.2 8.5216e-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 5679 1 1 1 1 44 GLN GLN 0.48 5679 1 1 1 1 44 GLN CYS 0.4 5679 1 1 1 1 44 GLN GLU 0.1 5679 1 1 1 1 84 GLN CYS 0.56 5679 1 1 1 1 84 GLN GLN 0.32 5679 1 1 1 1 84 GLN GLU 0.11 5679 1 1 1 1 127 GLN CYS 0.62 5679 1 1 1 1 127 GLN GLN 0.28 5679 1 1 1 1 127 GLN GLU 0.08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5679 _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 5679 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 5679 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5679 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5679 _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_