data_AVS_bmrb_pdb_report_11146 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11146 _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 25 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11146 1 1 1 1 61 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11146 1 1 1 1 81 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11146 1 1 1 1 151 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11146 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 11146 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 25 MET C 168.683 A 176.3 2.13 3.4882e-04 11146 1 1 1 1 25 MET CA 49.829 . 56.16 2.34 6.8190e-03 11146 1 1 1 1 25 MET CB 30.381 . 32.9 2.23 2.5865e-01 11146 1 1 1 1 25 MET CG 28.833 . 32.07 1.45 2.5588e-02 11146 1 1 1 1 25 MET CE 15.993 . 17.21 3.42 7.2195e-01 11146 1 1 1 1 25 MET H 9.372 . 8.26 0.6 6.3835e-02 11146 1 1 1 1 25 MET HA 4.835 . 4.39 0.46 3.3335e-01 11146 1 1 1 1 25 MET HB2 1.588 . 2.03 0.38 2.4477e-01 11146 1 1 1 1 25 MET HB3 1.588 . 2.01 0.36 2.4111e-01 11146 1 1 1 1 25 MET HG2 2.200 . 2.44 0.36 5.0499e-01 11146 1 1 1 1 25 MET HG3 2.200 . 2.41 0.4 5.9958e-01 11146 1 1 1 1 25 MET HE1 1.957 . 1.86 0.47 8.3649e-01 11146 1 1 1 1 25 MET HE2 1.957 . 1.86 0.47 8.3649e-01 11146 1 1 1 1 25 MET HE3 1.957 . 1.86 0.47 8.3649e-01 11146 1 1 1 1 25 MET N 116.262 . 120.1 3.88 3.2258e-01 11146 1 1 1 1 61 THR C 173.110 . 174.6 1.8 4.0780e-01 11146 1 1 1 1 61 THR CA 65.930 . 62.15 2.72 1.6462e-01 11146 1 1 1 1 61 THR CB 65.629 . 69.64 1.7 1.8304e-02 11146 1 1 1 1 61 THR CG2 19.889 . 21.44 1.39 2.6450e-01 11146 1 1 1 1 61 THR H 5.900 A 8.27 0.62 1.3206e-04 11146 1 1 1 1 61 THR HA 3.984 . 4.48 0.5 3.2120e-01 11146 1 1 1 1 61 THR HB 3.358 . 4.17 0.37 2.8193e-02 11146 1 1 1 1 61 THR HG21 1.220 . 1.16 0.28 8.3032e-01 11146 1 1 1 1 61 THR HG22 1.220 . 1.16 0.28 8.3032e-01 11146 1 1 1 1 61 THR HG23 1.220 . 1.16 0.28 8.3032e-01 11146 1 1 1 1 61 THR N 109.591 . 115.7 5.05 2.2639e-01 11146 1 1 1 1 81 TYR C 171.548 . 175.39 1.89 4.2072e-02 11146 1 1 1 1 81 TYR CA 56.956 . 58.02 2.64 6.8693e-01 11146 1 1 1 1 81 TYR CB 36.645 . 39.16 2.23 2.5940e-01 11146 1 1 1 1 81 TYR CD1 130.877 . 132.54 1.35 2.1800e-01 11146 1 1 1 1 81 TYR CD2 130.877 . 132.26 1.99 4.8707e-01 11146 1 1 1 1 81 TYR CE1 114.430 . 117.81 2.09 1.0583e-01 11146 1 1 1 1 81 TYR CE2 114.430 A 117.91 2.6 1.8075e-01 11146 1 1 1 1 81 TYR H 8.652 . 8.37 0.75 7.0692e-01 11146 1 1 1 1 81 TYR HA 4.466 . 4.63 0.56 7.6963e-01 11146 1 1 1 1 81 TYR HB2 2.619 . 2.91 0.37 4.3158e-01 11146 1 1 1 1 81 TYR HB3 3.256 . 2.91 0.37 3.4972e-01 11146 1 1 1 1 81 TYR HD1 6.923 . 6.87 0.65 9.3501e-01 11146 1 1 1 1 81 TYR HD2 6.923 . 6.86 0.68 9.2618e-01 11146 1 1 1 1 81 TYR HE1 6.254 . 6.64 0.58 5.0572e-01 11146 1 1 1 1 81 TYR HE2 6.254 . 6.63 0.61 5.3763e-01 11146 1 1 1 1 81 TYR N 125.150 . 120.79 4.69 3.5256e-01 11146 1 1 1 1 151 ASN C 168.465 A 175.16 1.76 1.4239e-04 11146 1 1 1 1 151 ASN CA 48.585 . 53.43 1.94 1.2510e-02 11146 1 1 1 1 151 ASN CB 37.360 . 38.66 1.78 4.6518e-01 11146 1 1 1 1 151 ASN H 7.399 . 8.37 0.65 1.3522e-01 11146 1 1 1 1 151 ASN HA 4.849 . 4.7 0.39 7.0242e-01 11146 1 1 1 1 151 ASN HB2 1.916 . 2.8 0.34 9.3224e-03 11146 1 1 1 1 151 ASN HB3 2.077 . 2.78 0.34 3.8673e-02 11146 1 1 1 1 151 ASN HD21 6.126 . 7.27 0.52 2.7807e-02 11146 1 1 1 1 151 ASN HD22 6.685 . 7.2 0.52 3.2199e-01 11146 1 1 1 1 151 ASN N 117.751 . 119.13 4.42 7.5505e-01 11146 1 1 1 1 151 ASN ND2 118.516 . 112.83 2.6 2.8748e-02 11146 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 25 MET ALA 0.49 11146 1 1 1 1 25 MET CYS 0.44 11146 1 1 1 1 25 MET MET 0.05 11146 1 1 1 1 61 THR THR 0.81 11146 1 1 1 1 61 THR CYS 0.14 11146 1 1 1 1 61 THR SER 0.03 11146 1 1 1 1 81 TYR CYS 0.74 11146 1 1 1 1 81 TYR TYR 0.24 11146 1 1 1 1 81 TYR HIS 0.01 11146 1 1 1 1 151 ASN ASN 0.36 11146 1 1 1 1 151 ASN CYS 0.33 11146 1 1 1 1 151 ASN GLY 0.23 11146 1 1 1 1 151 ASN ASP 0.02 11146 1 1 1 1 151 ASN TYR 0.01 11146 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11146 _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 11146 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11146 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11146 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11146 _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_