data_AVS_bmrb_pdb_report_17420 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17420 _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 22 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD22 > HA" 0.9966 17420 1 1 1 1 30 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17420 1 1 1 1 77 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 1.0000 17420 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 22 ASN C 177.081 . 175.16 1.76 2.7506e-01 17420 1 1 1 1 22 ASN CA 54.538 . 53.43 1.94 5.6791e-01 17420 1 1 1 1 22 ASN CB 42.789 . 38.66 1.78 2.0359e-02 17420 1 1 1 1 22 ASN H 6.847 . 8.37 0.65 1.9125e-02 17420 1 1 1 1 22 ASN HA 4.566 . 4.7 0.39 7.3115e-01 17420 1 1 1 1 22 ASN HB2 2.507 . 2.8 0.34 3.8882e-01 17420 1 1 1 1 22 ASN HB3 2.251 . 2.78 0.34 1.1974e-01 17420 1 1 1 1 22 ASN HD21 6.115 . 7.27 0.52 2.6341e-02 17420 1 1 1 1 22 ASN HD22 3.114 A 7.2 0.52 3.9128e-15 17420 1 1 1 1 22 ASN N 107.768 . 119.13 4.42 1.0153e-02 17420 1 1 1 1 22 ASN ND2 107.767 . 112.83 2.6 5.1498e-02 17420 1 1 1 1 30 TRP C 177.536 . 176.1 1.89 4.4738e-01 17420 1 1 1 1 30 TRP CA 56.207 . 57.71 2.65 5.7060e-01 17420 1 1 1 1 30 TRP CB 31.939 . 30.16 2.19 4.1660e-01 17420 1 1 1 1 30 TRP CD1 130.460 A 126.16 1.76 1.4558e-02 17420 1 1 1 1 30 TRP CE3 119.957 . 120.38 1.5 7.7794e-01 17420 1 1 1 1 30 TRP CZ2 115.656 . 114.19 1.09 1.7864e-01 17420 1 1 1 1 30 TRP CZ3 122.030 . 121.57 1.76 7.9381e-01 17420 1 1 1 1 30 TRP CH2 124.789 . 123.75 1.34 4.3812e-01 17420 1 1 1 1 30 TRP H 6.811 . 8.35 0.84 6.6930e-02 17420 1 1 1 1 30 TRP HA 4.721 . 4.74 0.55 9.7244e-01 17420 1 1 1 1 30 TRP HB2 3.335 . 3.22 0.36 7.4939e-01 17420 1 1 1 1 30 TRP HB3 2.412 . 3.18 0.36 3.2897e-02 17420 1 1 1 1 30 TRP HD1 6.507 . 7.16 0.34 5.4784e-02 17420 1 1 1 1 30 TRP HE1 10.131 . 10.13 0.53 9.9849e-01 17420 1 1 1 1 30 TRP HE3 7.271 . 7.17 1.03 9.2189e-01 17420 1 1 1 1 30 TRP HZ2 7.111 . 7.14 0.89 9.7401e-01 17420 1 1 1 1 30 TRP HZ3 6.447 . 6.68 1.02 8.1931e-01 17420 1 1 1 1 30 TRP HH2 5.221 . 6.82 0.94 8.8931e-02 17420 1 1 1 1 30 TRP N 112.611 . 121.87 4.58 4.3216e-02 17420 1 1 1 1 30 TRP NE1 128.218 . 129.48 2.56 6.2203e-01 17420 1 1 1 1 77 ASN C 171.868 . 175.16 1.76 6.1421e-02 17420 1 1 1 1 77 ASN CA 55.206 . 53.43 1.94 3.5995e-01 17420 1 1 1 1 77 ASN CB 35.982 . 38.66 1.78 1.3245e-01 17420 1 1 1 1 77 ASN H 3.143 A 8.37 0.65 8.8717e-16 17420 1 1 1 1 77 ASN HA 2.923 S 4.7 0.39 5.2035e-06 17420 1 1 1 1 77 ASN HB2 2.935 . 2.8 0.34 6.9132e-01 17420 1 1 1 1 77 ASN HB3 2.379 . 2.78 0.34 2.3823e-01 17420 1 1 1 1 77 ASN HD21 6.917 . 7.27 0.52 4.9724e-01 17420 1 1 1 1 77 ASN HD22 5.691 . 7.2 0.52 3.7088e-03 17420 1 1 1 1 77 ASN N 115.484 . 119.13 4.42 4.0944e-01 17420 1 1 1 1 77 ASN ND2 105.700 . 112.83 2.6 6.1009e-03 17420 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 22 ASN LEU 0.29 17420 1 1 1 1 22 ASN ARG 0.19 17420 1 1 1 1 22 ASN ASP 0.15 17420 1 1 1 1 22 ASN LYS 0.11 17420 1 1 1 1 22 ASN CYS 0.1 17420 1 1 1 1 22 ASN PHE 0.05 17420 1 1 1 1 22 ASN TYR 0.03 17420 1 1 1 1 22 ASN GLY 0.02 17420 1 1 1 1 22 ASN ASN 0.01 17420 1 1 1 1 30 TRP CYS 0.68 17420 1 1 1 1 30 TRP HIS 0.19 17420 1 1 1 1 30 TRP TRP 0.11 17420 1 1 1 1 77 ASN CYS 0.29 17420 1 1 1 1 77 ASN GLU 0.22 17420 1 1 1 1 77 ASN MET 0.13 17420 1 1 1 1 77 ASN ASN 0.08 17420 1 1 1 1 77 ASN TYR 0.07 17420 1 1 1 1 77 ASN LYS 0.07 17420 1 1 1 1 77 ASN GLN 0.03 17420 1 1 1 1 77 ASN PHE 0.03 17420 1 1 1 1 77 ASN ILE 0.01 17420 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17420 _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 17420 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17420 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17420 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17420 _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_