data_AVS_bmrb_pdb_report_17270 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17270 _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 34 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17270 1 1 1 1 93 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17270 1 1 1 1 117 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17270 1 1 1 1 121 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17270 1 1 1 2 5 ALY UNSUPPORTED . . . . . . . 17270 1 1 1 2 8 ALY UNSUPPORTED . . . . . . . 17270 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 34 HIS C 177.241 . 175.19 2.14 3.3786e-01 17270 1 1 1 1 34 HIS CA 59.180 . 56.37 2.4 2.4167e-01 17270 1 1 1 1 34 HIS CB 32.213 . 29.95 2.15 2.9254e-01 17270 1 1 1 1 34 HIS CD2 117.945 . 119.84 3.3 5.6580e-01 17270 1 1 1 1 34 HIS CE1 137.061 . 136.05 3.58 7.7763e-01 17270 1 1 1 1 34 HIS H 7.855 . 8.25 0.74 5.9349e-01 17270 1 1 1 1 34 HIS HA 4.117 . 4.62 0.51 3.2400e-01 17270 1 1 1 1 34 HIS HB2 3.137 . 3.12 0.43 9.6846e-01 17270 1 1 1 1 34 HIS HD2 7.047 . 7.08 0.5 9.4738e-01 17270 1 1 1 1 34 HIS HE1 6.926 . 8.08 0.57 4.2912e-02 17270 1 1 1 1 34 HIS N 123.689 . 119.44 4.52 3.4720e-01 17270 1 1 1 1 34 HIS ND1 255.789 A 190.74 22.84 4.3991e-03 17270 1 1 1 1 34 HIS NE2 164.402 . 179.81 13.86 2.6627e-01 17270 1 1 1 1 93 CYS C 177.279 . 174.78 1.99 2.0920e-01 17270 1 1 1 1 93 CYS CA 62.124 . 57.43 3.41 1.6865e-01 17270 1 1 1 1 93 CYS CB 25.883 . 34.15 6.77 2.2204e-01 17270 1 1 1 1 93 CYS H 6.939 . 8.42 0.66 2.4836e-02 17270 1 1 1 1 93 CYS HA 4.178 . 4.73 0.57 3.3283e-01 17270 1 1 1 1 93 CYS HB2 3.172 . 2.95 0.43 6.0566e-01 17270 1 1 1 1 93 CYS HB3 3.076 . 2.98 0.45 8.3107e-01 17270 1 1 1 1 93 CYS HG 2.865 A 1.66 0.48 1.2059e-02 17270 1 1 1 1 93 CYS N 118.111 . 119.95 4.79 7.0103e-01 17270 1 1 1 1 117 LYS C 182.142 A 176.46 2.05 5.5763e-03 17270 1 1 1 1 117 LYS CA 56.562 . 56.84 2.25 9.0167e-01 17270 1 1 1 1 117 LYS CB 32.085 . 32.83 1.88 6.9190e-01 17270 1 1 1 1 117 LYS CG 23.739 . 24.91 1.31 3.7138e-01 17270 1 1 1 1 117 LYS CD 27.065 . 28.78 1.39 2.1727e-01 17270 1 1 1 1 117 LYS CE 41.840 . 41.78 0.98 9.5118e-01 17270 1 1 1 1 117 LYS H 8.455 . 8.22 0.64 7.1348e-01 17270 1 1 1 1 117 LYS HA 4.274 . 4.28 0.45 9.8936e-01 17270 1 1 1 1 117 LYS HB2 2.061 . 1.79 0.25 2.7836e-01 17270 1 1 1 1 117 LYS HB3 1.645 . 1.78 0.26 6.0360e-01 17270 1 1 1 1 117 LYS HG2 1.237 . 1.38 0.27 5.9637e-01 17270 1 1 1 1 117 LYS HD2 1.469 . 1.61 0.25 5.7275e-01 17270 1 1 1 1 117 LYS HE2 2.838 . 2.93 0.2 6.4552e-01 17270 1 1 1 1 117 LYS N 115.175 . 121.16 4.11 1.4534e-01 17270 1 1 1 1 121 MET C 173.074 . 176.3 2.13 1.2989e-01 17270 1 1 1 1 121 MET CA 53.972 . 56.16 2.34 3.4977e-01 17270 1 1 1 1 121 MET CB 35.275 . 32.9 2.23 2.8687e-01 17270 1 1 1 1 121 MET CG 29.842 . 32.07 1.45 1.2440e-01 17270 1 1 1 1 121 MET CE 16.899 . 17.21 3.42 9.2754e-01 17270 1 1 1 1 121 MET H 7.057 . 8.26 0.6 4.4963e-02 17270 1 1 1 1 121 MET HA 2.797 A 4.39 0.46 5.3410e-04 17270 1 1 1 1 121 MET HB2 1.578 . 2.03 0.38 2.3425e-01 17270 1 1 1 1 121 MET HB3 1.874 . 2.01 0.36 7.0560e-01 17270 1 1 1 1 121 MET HG2 1.955 . 2.44 0.36 1.7791e-01 17270 1 1 1 1 121 MET HG3 2.598 . 2.41 0.4 6.3835e-01 17270 1 1 1 1 121 MET HE1 2.052 . 1.86 0.47 6.8290e-01 17270 1 1 1 1 121 MET HE2 2.052 . 1.86 0.47 6.8290e-01 17270 1 1 1 1 121 MET HE3 2.052 . 1.86 0.47 6.8290e-01 17270 1 1 1 1 121 MET N 121.993 . 120.1 3.88 6.2563e-01 17270 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 34 HIS CYS 0.45 17270 1 1 1 1 34 HIS HIS 0.31 17270 1 1 1 1 34 HIS TRP 0.23 17270 1 1 1 1 93 CYS ILE 0.46 17270 1 1 1 1 93 CYS PRO 0.27 17270 1 1 1 1 93 CYS CYS 0.11 17270 1 1 1 1 93 CYS ARG 0.04 17270 1 1 1 1 93 CYS LYS 0.03 17270 1 1 1 1 93 CYS TRP 0.02 17270 1 1 1 1 93 CYS VAL 0.02 17270 1 1 1 1 117 LYS CYS 0.37 17270 1 1 1 1 117 LYS LYS 0.31 17270 1 1 1 1 117 LYS ARG 0.29 17270 1 1 1 1 117 LYS MET 0.01 17270 1 1 1 1 121 MET CYS 0.39 17270 1 1 1 1 121 MET ALA 0.34 17270 1 1 1 1 121 MET MET 0.23 17270 1 1 1 1 121 MET ILE 0.01 17270 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17270 _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 17270 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17270 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17270 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17270 _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_