data_AVS_bmrb_pdb_report_17902 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17902 _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 28 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD21 > HA" 0.9966 17902 1 1 1 1 116 ILE Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 17902 1 1 1 1 125 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ2 > HA" 0.9986 17902 1 1 1 2 1 NAG UNSUPPORTED . . . . . . . 17902 1 1 1 2 2 MAG UNSUPPORTED . . . . . . . 17902 1 1 1 2 3 FUC UNSUPPORTED . . . . . . . 17902 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 28 ASN C 174.302 . 175.27 1.79 5.8866e-01 17902 1 1 1 1 28 ASN CA 55.126 . 53.54 1.88 3.9888e-01 17902 1 1 1 1 28 ASN CB 41.406 . 38.69 1.69 1.0803e-01 17902 1 1 1 1 28 ASN H 8.473 . 8.34 0.63 8.3280e-01 17902 1 1 1 1 28 ASN HA 3.764 . 4.67 0.36 1.1847e-02 17902 1 1 1 1 28 ASN HB2 2.558 . 2.81 0.31 4.1627e-01 17902 1 1 1 1 28 ASN HB3 1.814 . 2.75 0.33 4.5630e-03 17902 1 1 1 1 28 ASN HD21 2.644 A 7.35 0.48 1.0804e-22 17902 1 1 1 1 28 ASN HD22 6.693 . 7.14 0.49 3.6164e-01 17902 1 1 1 1 28 ASN N 122.035 . 118.93 4.03 4.4102e-01 17902 1 1 1 1 28 ASN ND2 105.461 . 112.75 2.23 1.0808e-03 17902 1 1 1 1 116 ILE C 173.936 . 175.85 1.92 3.1883e-01 17902 1 1 1 1 116 ILE CA 62.066 . 61.61 2.68 8.6489e-01 17902 1 1 1 1 116 ILE CB 37.326 . 38.63 2.02 5.1857e-01 17902 1 1 1 1 116 ILE CG1 25.964 . 27.71 1.68 2.9867e-01 17902 1 1 1 1 116 ILE CG2 13.005 S 17.53 1.36 8.7722e-04 17902 1 1 1 1 116 ILE CD1 11.560 . 13.43 1.67 2.6282e-01 17902 1 1 1 1 116 ILE H 9.468 . 8.28 0.68 8.0627e-02 17902 1 1 1 1 116 ILE HA 4.236 . 4.18 0.56 9.2034e-01 17902 1 1 1 1 116 ILE HB 0.473 S 1.78 0.29 6.5783e-06 17902 1 1 1 1 116 ILE HG12 0.941 . 1.28 0.4 3.9672e-01 17902 1 1 1 1 116 ILE HG13 -0.041 . 1.19 0.41 2.6783e-03 17902 1 1 1 1 116 ILE HG21 -1.468 A 0.77 0.27 1.1431e-16 17902 1 1 1 1 116 ILE HG22 -1.468 A 0.77 0.27 1.1431e-16 17902 1 1 1 1 116 ILE HG23 -1.468 A 0.77 0.27 1.1431e-16 17902 1 1 1 1 116 ILE HD11 -0.899 S 0.68 0.29 5.1856e-08 17902 1 1 1 1 116 ILE HD12 -0.899 S 0.68 0.29 5.1856e-08 17902 1 1 1 1 116 ILE HD13 -0.899 S 0.68 0.29 5.1856e-08 17902 1 1 1 1 116 ILE N 130.562 . 121.46 4.28 3.3450e-02 17902 1 1 1 1 125 TRP C 178.008 . 176.12 2.01 3.4758e-01 17902 1 1 1 1 125 TRP CA 55.392 . 57.66 2.58 3.7936e-01 17902 1 1 1 1 125 TRP CB 29.926 . 30.01 2.01 9.6667e-01 17902 1 1 1 1 125 TRP CD1 120.930 . 126.51 1.83 2.2947e-03 17902 1 1 1 1 125 TRP CE3 118.824 . 120.43 1.79 3.6961e-01 17902 1 1 1 1 125 TRP CZ2 112.127 . 114.26 1.12 5.6850e-02 17902 1 1 1 1 125 TRP CZ3 120.072 . 121.35 1.53 4.0355e-01 17902 1 1 1 1 125 TRP CH2 122.903 . 123.86 1.42 5.0035e-01 17902 1 1 1 1 125 TRP H 8.887 . 8.29 0.79 4.4983e-01 17902 1 1 1 1 125 TRP HA 5.627 . 4.68 0.53 7.3971e-02 17902 1 1 1 1 125 TRP HB2 2.914 . 3.19 0.35 4.3036e-01 17902 1 1 1 1 125 TRP HB3 2.814 . 3.12 0.36 3.9533e-01 17902 1 1 1 1 125 TRP HD1 6.195 . 7.14 0.36 8.6649e-03 17902 1 1 1 1 125 TRP HE1 6.307 S 10.08 0.66 1.0863e-08 17902 1 1 1 1 125 TRP HE3 5.806 S 7.31 0.41 2.4418e-04 17902 1 1 1 1 125 TRP HZ2 4.655 A 7.28 0.33 1.7979e-15 17902 1 1 1 1 125 TRP HZ3 5.795 . 6.86 0.4 7.7563e-03 17902 1 1 1 1 125 TRP HH2 5.880 . 6.98 0.39 4.7947e-03 17902 1 1 1 1 125 TRP N 125.209 . 121.68 4.18 3.9853e-01 17902 1 1 1 1 125 TRP NE1 124.700 . 129.32 2.11 2.8555e-02 17902 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 28 ASN ASP 0.25 17902 1 1 1 1 28 ASN LEU 0.23 17902 1 1 1 1 28 ASN LYS 0.16 17902 1 1 1 1 28 ASN PHE 0.11 17902 1 1 1 1 28 ASN TYR 0.08 17902 1 1 1 1 28 ASN CYS 0.05 17902 1 1 1 1 28 ASN ASN 0.05 17902 1 1 1 1 28 ASN ARG 0.02 17902 1 1 1 1 116 ILE CYS 0.95 17902 1 1 1 1 116 ILE ILE 0.04 17902 1 1 1 1 125 TRP CYS 0.96 17902 1 1 1 1 125 TRP TRP 0.03 17902 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17902 _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 17902 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17902 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17902 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17902 _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_