data_AVS_bmrb_pdb_report_4963 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4963 _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 21 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4963 1 1 1 1 30 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4963 1 1 1 1 31 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4963 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 21 HIS C 176.54 . 175.25 1.97 5.1258e-01 4963 1 1 1 1 21 HIS CA 54.43 . 56.52 2.31 3.6559e-01 4963 1 1 1 1 21 HIS CB 31.65 . 30.24 2.07 4.9577e-01 4963 1 1 1 1 21 HIS CD2 118.38 . 120.49 3.42 5.3726e-01 4963 1 1 1 1 21 HIS CE1 139.73 . 137.71 2.12 3.4068e-01 4963 1 1 1 1 21 HIS H 9.81 . 8.24 0.68 2.0953e-02 4963 1 1 1 1 21 HIS HA 5.25 . 4.61 0.43 1.3665e-01 4963 1 1 1 1 21 HIS HB2 3.37 . 3.1 0.36 4.5325e-01 4963 1 1 1 1 21 HIS HB3 3.95 . 3.04 0.38 1.6632e-02 4963 1 1 1 1 21 HIS HD2 7.34 . 7 0.43 4.2912e-01 4963 1 1 1 1 21 HIS HE1 7.79 . 7.95 0.48 7.3888e-01 4963 1 1 1 1 21 HIS N 127.67 . 119.69 4 4.6043e-02 4963 1 1 1 1 21 HIS ND1 243.67 A 195.02 18.51 8.5811e-03 4963 1 1 1 1 21 HIS NE2 169.48 . 182.41 14.4 3.6923e-01 4963 1 1 1 1 30 ASN C 176.39 . 175.27 1.79 5.3151e-01 4963 1 1 1 1 30 ASN CA 50.20 . 53.54 1.88 7.5635e-02 4963 1 1 1 1 30 ASN CB 36.49 . 38.69 1.69 1.9299e-01 4963 1 1 1 1 30 ASN CG 176.28 . 176.76 1.38 7.2797e-01 4963 1 1 1 1 30 ASN H 8.48 . 8.34 0.63 8.2414e-01 4963 1 1 1 1 30 ASN HA 3.95 . 4.67 0.36 4.5500e-02 4963 1 1 1 1 30 ASN HB2 0.11 A 2.81 0.31 3.0474e-18 4963 1 1 1 1 30 ASN HB3 2.08 . 2.75 0.33 4.2326e-02 4963 1 1 1 1 30 ASN HD21 7.21 . 7.35 0.48 7.7054e-01 4963 1 1 1 1 30 ASN HD22 6.24 . 7.14 0.49 6.6249e-02 4963 1 1 1 1 30 ASN N 123.55 . 118.93 4.03 2.5163e-01 4963 1 1 1 1 30 ASN ND2 112.30 . 112.75 2.23 8.4008e-01 4963 1 1 1 1 31 HIS C 176.39 . 175.25 1.97 5.6280e-01 4963 1 1 1 1 31 HIS CA 58.94 . 56.52 2.31 2.9481e-01 4963 1 1 1 1 31 HIS CB 30.68 . 30.24 2.07 8.3167e-01 4963 1 1 1 1 31 HIS CD2 118.20 . 120.49 3.42 5.0312e-01 4963 1 1 1 1 31 HIS CE1 138.51 . 137.71 2.12 7.0591e-01 4963 1 1 1 1 31 HIS H 8.72 . 8.24 0.68 4.8026e-01 4963 1 1 1 1 31 HIS HA 4.19 . 4.61 0.43 3.2870e-01 4963 1 1 1 1 31 HIS HB2 3.22 . 3.1 0.36 7.3888e-01 4963 1 1 1 1 31 HIS HB3 3.10 . 3.04 0.38 8.7454e-01 4963 1 1 1 1 31 HIS HD2 6.89 . 7 0.43 7.9809e-01 4963 1 1 1 1 31 HIS HE1 7.70 . 7.95 0.48 6.0248e-01 4963 1 1 1 1 31 HIS N 122.81 . 119.69 4 4.3539e-01 4963 1 1 1 1 31 HIS ND1 240.06 A 195.02 18.51 1.4963e-02 4963 1 1 1 1 31 HIS NE2 167.55 . 182.41 14.4 3.0210e-01 4963 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 21 HIS HIS 0.57 4963 1 1 1 1 21 HIS TRP 0.42 4963 1 1 1 1 30 ASN ASN 0.98 4963 1 1 1 1 30 ASN ASP 0.01 4963 1 1 1 1 31 HIS HIS 0.51 4963 1 1 1 1 31 HIS TRP 0.48 4963 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4963 _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 4963 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4963 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4963 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4963 _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_