data_AVS_bmrb_pdb_report_5145 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5145 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5145 1 1 1 1 69 HIS Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5145 1 1 1 1 127 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CD1 > CZ2" 1.0000 5145 1 1 1 1 127 TRP . . . . . . "CH2 > CZ2" 0.9900 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5145 1 1 1 1 69 HIS CB 54.9 M 29.95 2.15 3.9028e-31 5145 1 1 1 1 69 HIS H 9.28 . 8.25 0.74 1.6395e-01 5145 1 1 1 1 69 HIS HA 4.67 . 4.62 0.51 9.2190e-01 5145 1 1 1 1 69 HIS HB2 3.10 . 3.12 0.43 9.6290e-01 5145 1 1 1 1 69 HIS HB3 3.22 . 3.11 0.45 8.0689e-01 5145 1 1 1 1 69 HIS HD2 6.91 . 7.08 0.5 7.3386e-01 5145 1 1 1 1 69 HIS HE1 8.47 . 8.08 0.57 4.9384e-01 5145 1 1 1 1 69 HIS N 126.0 . 119.44 4.52 1.4669e-01 5145 1 1 1 1 127 TRP CA 56.1 . 57.71 2.65 5.4349e-01 5145 1 1 1 1 127 TRP CB 29.1 . 30.16 2.19 6.2837e-01 5145 1 1 1 1 127 TRP CD1 125.4 . 126.16 1.76 6.6587e-01 5145 1 1 1 1 127 TRP CE3 119.9 . 120.38 1.5 7.4897e-01 5145 1 1 1 1 127 TRP CZ2 134.7 M 114.19 1.09 5.5306e-79 5145 1 1 1 1 127 TRP CZ3 122.0 . 121.57 1.76 8.0698e-01 5145 1 1 1 1 127 TRP CH2 124.6 . 123.75 1.34 5.2587e-01 5145 1 1 1 1 127 TRP H 7.31 . 8.35 0.84 2.1568e-01 5145 1 1 1 1 127 TRP HA 4.72 . 4.74 0.55 9.7099e-01 5145 1 1 1 1 127 TRP HB2 3.03 . 3.22 0.36 5.9765e-01 5145 1 1 1 1 127 TRP HB3 3.09 . 3.18 0.36 8.0259e-01 5145 1 1 1 1 127 TRP HD1 6.99 . 7.16 0.34 6.1707e-01 5145 1 1 1 1 127 TRP HE1 10.02 . 10.13 0.53 8.3558e-01 5145 1 1 1 1 127 TRP HE3 7.34 . 7.17 1.03 8.6891e-01 5145 1 1 1 1 127 TRP HZ2 7.05 . 7.14 0.89 9.1945e-01 5145 1 1 1 1 127 TRP HZ3 6.93 . 6.68 1.02 8.0638e-01 5145 1 1 1 1 127 TRP HH2 6.64 . 6.82 0.94 8.4814e-01 5145 1 1 1 1 127 TRP N 121.1 . 121.87 4.58 8.6649e-01 5145 1 1 1 1 127 TRP NE1 128.5 . 129.48 2.56 7.0186e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5145 1 1 1 1 69 HIS ASP 0.16 5145 1 1 1 1 69 HIS LEU 0.14 5145 1 1 1 1 69 HIS CYS 0.08 5145 1 1 1 1 69 HIS ASN 0.08 5145 1 1 1 1 69 HIS GLN 0.08 5145 1 1 1 1 69 HIS ALA 0.07 5145 1 1 1 1 69 HIS ARG 0.07 5145 1 1 1 1 69 HIS LYS 0.07 5145 1 1 1 1 69 HIS TRP 0.05 5145 1 1 1 1 69 HIS GLU 0.04 5145 1 1 1 1 69 HIS TYR 0.04 5145 1 1 1 1 69 HIS PHE 0.04 5145 1 1 1 1 69 HIS SER 0.01 5145 1 1 1 1 127 TRP CYS 0.5 5145 1 1 1 1 127 TRP HIS 0.49 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5145 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5145 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5145 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5145 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5145 _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_