data_AVS_bmrb_pdb_report_5554 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5554 _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 5554 1 1 1 1 45 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5554 1 1 1 1 94 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5554 1 1 1 1 110 HIS 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 5554 1 1 1 1 45 SER C 173.5 . 174.53 1.73 5.5159e-01 5554 1 1 1 1 45 SER CA 57.5 . 58.57 2.12 6.1376e-01 5554 1 1 1 1 45 SER CB 67.5 . 63.8 1.57 1.8439e-02 5554 1 1 1 1 45 SER H 8.40 . 8.29 0.62 8.5918e-01 5554 1 1 1 1 45 SER HA 6.46 M 4.51 0.43 5.7635e-06 5554 1 1 1 1 45 SER HB2 3.93 . 3.88 0.29 8.6311e-01 5554 1 1 1 1 45 SER HB3 3.93 . 3.87 0.31 8.4653e-01 5554 1 1 1 1 45 SER N 118.3 . 116.3 3.95 6.1263e-01 5554 1 1 1 1 94 GLN C 174.3 . 176.39 1.96 2.8628e-01 5554 1 1 1 1 94 GLN CA 53.7 . 56.62 2.19 1.8242e-01 5554 1 1 1 1 94 GLN CG 34.6 . 33.72 1.1 4.2371e-01 5554 1 1 1 1 94 GLN H 8.89 . 8.22 0.62 2.7985e-01 5554 1 1 1 1 94 GLN HA 4.59 . 4.28 0.44 4.8109e-01 5554 1 1 1 1 94 GLN HB2 2.35 . 2.05 0.28 2.8398e-01 5554 1 1 1 1 94 GLN HB3 1.74 . 2.04 0.29 3.0091e-01 5554 1 1 1 1 94 GLN HG2 2.66 . 2.32 0.29 2.4103e-01 5554 1 1 1 1 94 GLN HG3 2.17 . 2.32 0.29 6.0499e-01 5554 1 1 1 1 94 GLN HE21 9.28 M 7.17 0.46 4.4975e-06 5554 1 1 1 1 94 GLN HE22 8.93 S 7.07 0.49 1.4710e-04 5554 1 1 1 1 94 GLN N 122.1 . 119.92 4.01 5.8669e-01 5554 1 1 1 1 94 GLN NE2 118.4 . 111.81 2.2 2.7404e-03 5554 1 1 1 1 110 HIS C 174.9 . 175.19 2.14 8.9221e-01 5554 1 1 1 1 110 HIS CA 52.5 . 56.37 2.4 1.0685e-01 5554 1 1 1 1 110 HIS CB 34.3 . 29.95 2.15 4.3047e-02 5554 1 1 1 1 110 HIS CD2 115.1 . 119.84 3.3 1.5090e-01 5554 1 1 1 1 110 HIS CE1 138.2 . 136.05 3.58 5.4813e-01 5554 1 1 1 1 110 HIS H 8.60 . 8.25 0.74 6.3623e-01 5554 1 1 1 1 110 HIS HA 5.75 . 4.62 0.51 2.6713e-02 5554 1 1 1 1 110 HIS HB2 3.16 . 3.12 0.43 9.2589e-01 5554 1 1 1 1 110 HIS HB3 3.16 . 3.11 0.45 9.1153e-01 5554 1 1 1 1 110 HIS HD2 7.02 . 7.08 0.5 9.0448e-01 5554 1 1 1 1 110 HIS HE1 7.73 . 8.08 0.57 5.3919e-01 5554 1 1 1 1 110 HIS HE2 10.87 . 10.43 3.11 8.8749e-01 5554 1 1 1 1 110 HIS N 126.9 . 119.44 4.52 9.8852e-02 5554 1 1 1 1 110 HIS NE2 129.6 M 179.81 13.86 2.9159e-04 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 5554 1 1 1 1 45 SER THR 0.65 5554 1 1 1 1 45 SER SER 0.34 5554 1 1 1 1 94 GLN CYS 0.28 5554 1 1 1 1 94 GLN MET 0.22 5554 1 1 1 1 94 GLN GLN 0.15 5554 1 1 1 1 94 GLN LYS 0.12 5554 1 1 1 1 94 GLN GLU 0.07 5554 1 1 1 1 94 GLN ASN 0.03 5554 1 1 1 1 94 GLN HIS 0.02 5554 1 1 1 1 94 GLN TRP 0.02 5554 1 1 1 1 94 GLN ARG 0.01 5554 1 1 1 1 94 GLN TYR 0.01 5554 1 1 1 1 110 HIS CYS 0.71 5554 1 1 1 1 110 HIS TRP 0.16 5554 1 1 1 1 110 HIS HIS 0.11 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5554 _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 5554 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 5554 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5554 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5554 _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_