data_AVS_bmrb_pdb_report_15550 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15550 _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 6 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15550 1 1 1 1 25 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD22 > HA" 0.9966 15550 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 6 VAL C 181.94 A 175.69 2.03 2.0782e-03 15550 1 1 1 1 6 VAL CA 66.36 . 62.48 3.04 2.0184e-01 15550 1 1 1 1 6 VAL CB 31.82 . 32.66 1.91 6.6009e-01 15550 1 1 1 1 6 VAL CG1 20.98 . 21.38 1.53 7.9375e-01 15550 1 1 1 1 6 VAL CG2 22.83 . 21.31 1.76 3.8779e-01 15550 1 1 1 1 6 VAL H 7.76 . 8.29 0.71 4.5538e-01 15550 1 1 1 1 6 VAL HA 4.18 . 4.16 0.57 9.7201e-01 15550 1 1 1 1 6 VAL HB 2.23 . 1.99 0.33 4.6706e-01 15550 1 1 1 1 6 VAL HG11 1.06 . 0.84 0.27 4.1518e-01 15550 1 1 1 1 6 VAL HG12 1.06 . 0.84 0.27 4.1518e-01 15550 1 1 1 1 6 VAL HG13 1.06 . 0.84 0.27 4.1518e-01 15550 1 1 1 1 6 VAL HG21 1.08 . 0.83 0.29 3.8865e-01 15550 1 1 1 1 6 VAL HG22 1.08 . 0.83 0.29 3.8865e-01 15550 1 1 1 1 6 VAL HG23 1.08 . 0.83 0.29 3.8865e-01 15550 1 1 1 1 6 VAL N 123.61 . 121.02 4.96 6.0155e-01 15550 1 1 1 1 25 ASN C 174.45 . 175.16 1.76 6.8665e-01 15550 1 1 1 1 25 ASN CA 51.12 . 53.43 1.94 2.3376e-01 15550 1 1 1 1 25 ASN CB 38.59 . 38.66 1.78 9.6863e-01 15550 1 1 1 1 25 ASN H 7.86 . 8.37 0.65 4.3268e-01 15550 1 1 1 1 25 ASN HA 4.34 . 4.7 0.39 3.5597e-01 15550 1 1 1 1 25 ASN HB2 -0.63 A 2.8 0.34 6.2279e-24 15550 1 1 1 1 25 ASN HB3 2.13 . 2.78 0.34 5.5906e-02 15550 1 1 1 1 25 ASN HD21 6.50 . 7.27 0.52 1.3867e-01 15550 1 1 1 1 25 ASN HD22 3.43 S 7.2 0.52 4.1677e-13 15550 1 1 1 1 25 ASN N 128.03 . 119.13 4.42 4.4054e-02 15550 1 1 1 1 25 ASN ND2 108.63 . 112.83 2.6 1.0623e-01 15550 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 6 VAL VAL 0.95 15550 1 1 1 1 6 VAL CYS 0.04 15550 1 1 1 1 25 ASN ASN 0.58 15550 1 1 1 1 25 ASN CYS 0.17 15550 1 1 1 1 25 ASN ASP 0.14 15550 1 1 1 1 25 ASN TYR 0.03 15550 1 1 1 1 25 ASN PHE 0.03 15550 1 1 1 1 25 ASN LEU 0.01 15550 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15550 _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.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 15550 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15550 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15550 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15550 _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_