data_AVS_bmrb_pdb_report_17667 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17667 _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 47 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17667 1 1 1 1 48 TYR Anomalous Consistent Suspicious Consistent Anomalous Consistent "CE2 > CA" 1.0000 17667 1 1 1 1 51 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17667 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 47 HIS C 182.539 A 175.19 2.14 5.9450e-04 17667 1 1 1 1 47 HIS CA 55.789 . 56.37 2.4 8.0872e-01 17667 1 1 1 1 47 HIS CB 28.56 . 29.95 2.15 5.1795e-01 17667 1 1 1 1 47 HIS CD2 126.3 . 119.84 3.3 5.0280e-02 17667 1 1 1 1 47 HIS CE1 138.6 . 136.05 3.58 4.7629e-01 17667 1 1 1 1 47 HIS H 8.725 . 8.25 0.74 5.2094e-01 17667 1 1 1 1 47 HIS HA 5.06 . 4.62 0.51 3.8828e-01 17667 1 1 1 1 47 HIS HB2 3.55 . 3.12 0.43 3.1731e-01 17667 1 1 1 1 47 HIS HB3 3.25 . 3.11 0.45 7.5572e-01 17667 1 1 1 1 47 HIS HD1 11.65 . 10.14 3.5 6.6616e-01 17667 1 1 1 1 47 HIS HD2 6.34 . 7.08 0.5 1.3887e-01 17667 1 1 1 1 47 HIS HE1 6.74 . 8.08 0.57 1.8729e-02 17667 1 1 1 1 47 HIS HE2 11.65 . 10.43 3.11 6.9485e-01 17667 1 1 1 1 47 HIS N 121.863 . 119.44 4.52 5.9192e-01 17667 1 1 1 1 47 HIS ND1 169.3 . 190.74 22.84 3.4788e-01 17667 1 1 1 1 47 HIS NE2 169.3 . 179.81 13.86 4.4827e-01 17667 1 1 1 1 48 TYR C 172.482 . 175.39 1.89 1.2390e-01 17667 1 1 1 1 48 TYR CA 54.520 . 58.02 2.64 1.8492e-01 17667 1 1 1 1 48 TYR CB 40.865 . 39.16 2.23 4.4453e-01 17667 1 1 1 1 48 TYR CD1 132.7 . 132.54 1.35 9.0566e-01 17667 1 1 1 1 48 TYR CD2 132.7 . 132.26 1.99 8.2501e-01 17667 1 1 1 1 48 TYR CE1 116.9 . 117.81 2.09 6.6327e-01 17667 1 1 1 1 48 TYR CE2 47.3 A 117.91 2.6 0.0000e+00 17667 1 1 1 1 48 TYR H 8.680 . 8.37 0.75 6.7936e-01 17667 1 1 1 1 48 TYR HA 5.52 . 4.63 0.56 1.1200e-01 17667 1 1 1 1 48 TYR HB2 2.72 . 2.91 0.37 6.0759e-01 17667 1 1 1 1 48 TYR HB3 2.79 . 2.91 0.37 7.4569e-01 17667 1 1 1 1 48 TYR HD1 6.77 . 6.87 0.65 8.7773e-01 17667 1 1 1 1 48 TYR HD2 6.77 . 6.86 0.68 8.9471e-01 17667 1 1 1 1 48 TYR HE1 6.58 . 6.64 0.58 9.1761e-01 17667 1 1 1 1 48 TYR HE2 6.58 . 6.63 0.61 9.3467e-01 17667 1 1 1 1 48 TYR N 114.233 . 120.79 4.69 1.6209e-01 17667 1 1 1 1 51 ASN C 175.272 . 175.16 1.76 9.4926e-01 17667 1 1 1 1 51 ASN CA 52.505 . 53.43 1.94 6.3350e-01 17667 1 1 1 1 51 ASN CB 41.089 . 38.66 1.78 1.7238e-01 17667 1 1 1 1 51 ASN H 8.111 . 8.37 0.65 6.9029e-01 17667 1 1 1 1 51 ASN HA 5.62 . 4.7 0.39 1.8326e-02 17667 1 1 1 1 51 ASN HB2 3.05 . 2.8 0.34 4.6216e-01 17667 1 1 1 1 51 ASN HB3 2.83 . 2.78 0.34 8.8309e-01 17667 1 1 1 1 51 ASN HD21 9.60 A 7.27 0.52 7.4374e-06 17667 1 1 1 1 51 ASN HD22 7.15 . 7.2 0.52 9.2340e-01 17667 1 1 1 1 51 ASN N 126.737 . 119.13 4.42 8.5243e-02 17667 1 1 1 1 51 ASN ND2 118.3 . 112.83 2.6 3.5392e-02 17667 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 47 HIS CYS 0.67 17667 1 1 1 1 47 HIS HIS 0.32 17667 1 1 1 1 48 TYR TYR 0.64 17667 1 1 1 1 48 TYR CYS 0.35 17667 1 1 1 1 51 ASN ASP 0.34 17667 1 1 1 1 51 ASN ASN 0.19 17667 1 1 1 1 51 ASN LEU 0.15 17667 1 1 1 1 51 ASN CYS 0.11 17667 1 1 1 1 51 ASN LYS 0.06 17667 1 1 1 1 51 ASN PHE 0.05 17667 1 1 1 1 51 ASN TYR 0.04 17667 1 1 1 1 51 ASN ARG 0.01 17667 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17667 _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 17667 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17667 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17667 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17667 _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_