data_AVS_bmrb_pdb_report_17890 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17890 _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 17890 1 1 1 1 116 ILE Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 17890 1 1 1 1 125 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ2 > HA" 0.9986 17890 1 1 1 1 125 TRP . . . . . . "HE1 > HD1" 0.9930 17890 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 174.352 . 175.27 1.79 6.0806e-01 17890 1 1 1 1 28 ASN CA 55.120 . 53.54 1.88 4.0067e-01 17890 1 1 1 1 28 ASN CB 41.446 . 38.69 1.69 1.0294e-01 17890 1 1 1 1 28 ASN H 8.466 . 8.34 0.63 8.4148e-01 17890 1 1 1 1 28 ASN HA 3.768 . 4.67 0.36 1.2226e-02 17890 1 1 1 1 28 ASN HB2 2.554 . 2.81 0.31 4.0891e-01 17890 1 1 1 1 28 ASN HB3 1.826 . 2.75 0.33 5.1103e-03 17890 1 1 1 1 28 ASN HD21 2.664 A 7.35 0.48 1.6308e-22 17890 1 1 1 1 28 ASN HD22 6.694 . 7.14 0.49 3.6272e-01 17890 1 1 1 1 28 ASN N 121.991 . 118.93 4.03 4.4752e-01 17890 1 1 1 1 28 ASN ND2 105.530 . 112.75 2.23 1.2051e-03 17890 1 1 1 1 116 ILE C 173.998 . 175.85 1.92 3.3475e-01 17890 1 1 1 1 116 ILE CA 62.199 . 61.61 2.68 8.2605e-01 17890 1 1 1 1 116 ILE CB 37.100 . 38.63 2.02 4.4880e-01 17890 1 1 1 1 116 ILE CG1 26.048 . 27.71 1.68 3.2252e-01 17890 1 1 1 1 116 ILE CG2 13.041 S 17.53 1.36 9.6432e-04 17890 1 1 1 1 116 ILE CD1 11.665 . 13.43 1.67 2.9056e-01 17890 1 1 1 1 116 ILE H 9.473 . 8.28 0.68 7.9360e-02 17890 1 1 1 1 116 ILE HA 4.239 . 4.18 0.56 9.1609e-01 17890 1 1 1 1 116 ILE HB 0.467 S 1.78 0.29 5.9661e-06 17890 1 1 1 1 116 ILE HG12 0.954 . 1.28 0.4 4.1507e-01 17890 1 1 1 1 116 ILE HG13 -0.026 . 1.19 0.41 3.0184e-03 17890 1 1 1 1 116 ILE HG21 -1.447 A 0.77 0.27 2.1915e-16 17890 1 1 1 1 116 ILE HG22 -1.447 A 0.77 0.27 2.1915e-16 17890 1 1 1 1 116 ILE HG23 -1.447 A 0.77 0.27 2.1915e-16 17890 1 1 1 1 116 ILE HD11 -0.866 S 0.68 0.29 9.7655e-08 17890 1 1 1 1 116 ILE HD12 -0.866 S 0.68 0.29 9.7655e-08 17890 1 1 1 1 116 ILE HD13 -0.866 S 0.68 0.29 9.7655e-08 17890 1 1 1 1 116 ILE N 130.611 . 121.46 4.28 3.2510e-02 17890 1 1 1 1 125 TRP C 178.114 . 176.12 2.01 3.2118e-01 17890 1 1 1 1 125 TRP CA 55.474 . 57.66 2.58 3.9684e-01 17890 1 1 1 1 125 TRP CB 30.023 . 30.01 2.01 9.9484e-01 17890 1 1 1 1 125 TRP CD1 120.897 . 126.51 1.83 2.1606e-03 17890 1 1 1 1 125 TRP CE3 118.965 . 120.43 1.79 4.1311e-01 17890 1 1 1 1 125 TRP CZ2 111.689 . 114.26 1.12 2.1702e-02 17890 1 1 1 1 125 TRP CZ3 120.449 . 121.35 1.53 5.5594e-01 17890 1 1 1 1 125 TRP CH2 122.898 . 123.86 1.42 4.9811e-01 17890 1 1 1 1 125 TRP H 8.843 . 8.29 0.79 4.8393e-01 17890 1 1 1 1 125 TRP HA 5.610 . 4.68 0.53 7.9308e-02 17890 1 1 1 1 125 TRP HB2 2.906 . 3.19 0.35 4.1712e-01 17890 1 1 1 1 125 TRP HB3 2.906 . 3.12 0.36 5.5221e-01 17890 1 1 1 1 125 TRP HD1 6.231 . 7.14 0.36 1.1570e-02 17890 1 1 1 1 125 TRP HE1 6.074 S 10.08 0.66 1.2815e-09 17890 1 1 1 1 125 TRP HE3 5.733 S 7.31 0.41 1.1989e-04 17890 1 1 1 1 125 TRP HZ2 4.766 A 7.28 0.33 2.5727e-14 17890 1 1 1 1 125 TRP HZ3 5.791 . 6.86 0.4 7.5288e-03 17890 1 1 1 1 125 TRP HH2 5.868 . 6.98 0.39 4.3543e-03 17890 1 1 1 1 125 TRP N 124.900 . 121.68 4.18 4.4110e-01 17890 1 1 1 1 125 TRP NE1 123.911 . 129.32 2.11 1.0362e-02 17890 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 0.26 17890 1 1 1 1 28 ASN LEU 0.25 17890 1 1 1 1 28 ASN LYS 0.17 17890 1 1 1 1 28 ASN PHE 0.11 17890 1 1 1 1 28 ASN TYR 0.08 17890 1 1 1 1 28 ASN ASN 0.05 17890 1 1 1 1 28 ASN ARG 0.03 17890 1 1 1 1 116 ILE ILE 0.99 17890 1 1 1 1 125 TRP TRP 0.99 17890 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17890 _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 17890 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17890 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17890 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17890 _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_