data_AVS_bmrb_pdb_report_6334 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6334 _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 6334 1 1 1 1 71 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6334 1 1 1 1 86 TRP Anomalous Suspicious Suspicious Anomalous Anomalous Consistent "HE1 > HD1" 0.9930 6334 1 1 1 1 86 TRP . . . . . . "HE1 > HZ3" 0.9924 6334 1 1 1 1 93 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 6334 1 1 1 1 71 THR C 176.46736 . 174.6 1.8 2.9954e-01 6334 1 1 1 1 71 THR CA 69.339 M 62.15 2.72 8.2171e-03 6334 1 1 1 1 71 THR CB 62.339 S 69.64 1.7 1.7493e-05 6334 1 1 1 1 71 THR CG2 21.791 . 21.44 1.39 8.0064e-01 6334 1 1 1 1 71 THR H 7.568 . 8.27 0.62 2.5753e-01 6334 1 1 1 1 71 THR HA 4.394 . 4.48 0.5 8.6344e-01 6334 1 1 1 1 71 THR HB 4.394 . 4.17 0.37 5.4491e-01 6334 1 1 1 1 71 THR HG2 1.312 . 1.16 0.28 5.8723e-01 6334 1 1 1 1 71 THR N 107.764 . 115.7 5.05 1.1607e-01 6334 1 1 1 1 86 TRP C 176.98457 . 176.1 1.89 6.3977e-01 6334 1 1 1 1 86 TRP CA 60.763 . 57.71 2.65 2.4929e-01 6334 1 1 1 1 86 TRP CB 28.721 . 30.16 2.19 5.1113e-01 6334 1 1 1 1 86 TRP CD1 120.9139 . 126.16 1.76 2.8755e-03 6334 1 1 1 1 86 TRP CE3 133.079 M 120.38 1.5 2.5396e-17 6334 1 1 1 1 86 TRP CZ2 113.078 . 114.19 1.09 3.0764e-01 6334 1 1 1 1 86 TRP CZ3 132.464 M 121.57 1.76 6.0251e-10 6334 1 1 1 1 86 TRP CH2 123.712 . 123.75 1.34 9.7738e-01 6334 1 1 1 1 86 TRP H 7.7 . 8.35 0.84 4.3904e-01 6334 1 1 1 1 86 TRP HA 4.081 . 4.74 0.55 2.3085e-01 6334 1 1 1 1 86 TRP HB2 3.196 . 3.22 0.36 9.4685e-01 6334 1 1 1 1 86 TRP HB3 2.862 . 3.18 0.36 3.7706e-01 6334 1 1 1 1 86 TRP HD1 6.207 . 7.16 0.34 5.0639e-03 6334 1 1 1 1 86 TRP HE1 5.16 M 10.13 0.53 6.7646e-21 6334 1 1 1 1 86 TRP HE3 7.12 . 7.17 1.03 9.6128e-01 6334 1 1 1 1 86 TRP HZ2 6.195 . 7.14 0.89 2.8833e-01 6334 1 1 1 1 86 TRP HZ3 7.003 . 6.68 1.02 7.5150e-01 6334 1 1 1 1 86 TRP HH2 5.616 . 6.82 0.94 2.0025e-01 6334 1 1 1 1 86 TRP N 118.706 . 121.87 4.58 4.8967e-01 6334 1 1 1 1 93 MET C 176.1199 . 176.3 2.13 9.3262e-01 6334 1 1 1 1 93 MET CA 54.228 . 56.16 2.34 4.0901e-01 6334 1 1 1 1 93 MET CB 35.376 . 32.9 2.23 2.6686e-01 6334 1 1 1 1 93 MET CG 30.273 . 32.07 1.45 2.1523e-01 6334 1 1 1 1 93 MET H 6.939 . 8.26 0.6 2.7689e-02 6334 1 1 1 1 93 MET HA 3.578 . 4.39 0.46 7.7527e-02 6334 1 1 1 1 93 MET HB2 1.419 . 2.03 0.38 1.0786e-01 6334 1 1 1 1 93 MET HB3 1.004 . 2.01 0.36 5.1989e-03 6334 1 1 1 1 93 MET HG2 1.251 S 2.44 0.36 9.5732e-04 6334 1 1 1 1 93 MET HG3 -0.469 M 2.41 0.4 6.1327e-13 6334 1 1 1 1 93 MET N 120.937 . 120.1 3.88 8.2920e-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 6334 1 1 1 1 71 THR SER 0.93 6334 1 1 1 1 71 THR ALA 0.03 6334 1 1 1 1 71 THR THR 0.02 6334 1 1 1 1 86 TRP HIS 0.99 6334 1 1 1 1 93 MET GLU 0.37 6334 1 1 1 1 93 MET MET 0.23 6334 1 1 1 1 93 MET GLN 0.2 6334 1 1 1 1 93 MET LYS 0.16 6334 1 1 1 1 93 MET ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6334 _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 6334 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 6334 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6334 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6334 _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_