data_AVS_bmrb_pdb_report_5983 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5983 _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 5983 1 1 1 1 31 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5983 1 1 1 1 54 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5983 1 1 1 1 167 PRO Anomalous Consistent Consistent Consistent Consistent 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 5983 1 1 1 1 31 GLN C 177.79 . 176.39 1.96 4.7505e-01 5983 1 1 1 1 31 GLN CA 61.54 M 56.62 2.19 2.4667e-02 5983 1 1 1 1 31 GLN CB 29.54 . 29.1 1.97 8.2326e-01 5983 1 1 1 1 31 GLN CG 36.00 . 33.72 1.1 3.8198e-02 5983 1 1 1 1 31 GLN H 8.49 . 8.22 0.62 6.6321e-01 5983 1 1 1 1 31 GLN HA 3.81 . 4.28 0.44 2.8544e-01 5983 1 1 1 1 31 GLN HB2 1.88 . 2.05 0.28 5.4376e-01 5983 1 1 1 1 31 GLN HB3 2.24 . 2.04 0.29 4.9041e-01 5983 1 1 1 1 31 GLN HG2 2.25 . 2.32 0.29 8.0926e-01 5983 1 1 1 1 31 GLN HG3 2.14 . 2.32 0.29 5.3480e-01 5983 1 1 1 1 31 GLN N 115.96 . 119.92 4.01 3.2338e-01 5983 1 1 1 1 54 PHE C 172.22 . 175.49 2.13 1.2473e-01 5983 1 1 1 1 54 PHE CA 53.20 . 58.25 2.73 6.4340e-02 5983 1 1 1 1 54 PHE CB 39.70 . 39.95 2.04 9.0246e-01 5983 1 1 1 1 54 PHE H 5.56 M 8.42 0.74 1.1115e-04 5983 1 1 1 1 54 PHE HA 4.86 . 4.62 0.58 6.7903e-01 5983 1 1 1 1 54 PHE HB2 2.60 . 2.99 0.37 2.9186e-01 5983 1 1 1 1 54 PHE HB3 2.67 . 2.97 0.38 4.2984e-01 5983 1 1 1 1 54 PHE N 116.36 . 120.69 4.18 3.0026e-01 5983 1 1 1 1 167 PRO C 175.10 . 176.7 1.69 3.4377e-01 5983 1 1 1 1 167 PRO CA 62.30 . 63.3 1.64 5.4202e-01 5983 1 1 1 1 167 PRO CB 31.00 . 31.81 1.54 5.9891e-01 5983 1 1 1 1 167 PRO CG 27.20 . 27.14 1.18 9.5945e-01 5983 1 1 1 1 167 PRO CD 49.73 . 50.28 1.04 5.9691e-01 5983 1 1 1 1 167 PRO HA 4.33 . 4.41 0.36 8.2414e-01 5983 1 1 1 1 167 PRO HB2 2.05 . 2.05 0.39 1.0000e+00 5983 1 1 1 1 167 PRO HG2 1.80 . 1.93 0.36 7.1802e-01 5983 1 1 1 1 167 PRO HG3 1.98 . 1.92 0.37 8.7118e-01 5983 1 1 1 1 167 PRO HD2 3.56 . 3.64 0.36 8.2414e-01 5983 1 1 1 1 167 PRO HD3 3.39 . 3.63 0.4 5.4851e-01 5983 1 1 1 1 167 PRO N 172.91 M 127.4 10.05 5.9444e-06 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 5983 1 1 1 1 31 GLN ILE 0.37 5983 1 1 1 1 31 GLN CYS 0.33 5983 1 1 1 1 31 GLN GLU 0.21 5983 1 1 1 1 31 GLN LYS 0.04 5983 1 1 1 1 31 GLN GLN 0.01 5983 1 1 1 1 31 GLN MET 0.01 5983 1 1 1 1 54 PHE ASN 0.33 5983 1 1 1 1 54 PHE ASP 0.27 5983 1 1 1 1 54 PHE CYS 0.13 5983 1 1 1 1 54 PHE LEU 0.07 5983 1 1 1 1 54 PHE TYR 0.07 5983 1 1 1 1 54 PHE PHE 0.07 5983 1 1 1 1 54 PHE LYS 0.01 5983 1 1 1 1 167 PRO PRO 0.73 5983 1 1 1 1 167 PRO CYS 0.25 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5983 _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 5983 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 5983 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5983 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5983 _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_