data_AVS_bmrb_pdb_report_6807 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6807 _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 6807 1 1 1 1 229 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 6807 1 1 1 1 261 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6807 1 1 1 1 340 TRP Anomalous Consistent Consistent Consistent Anomalous 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 6807 1 1 1 1 229 PRO CA 62.647 . 63.3 1.64 6.9050e-01 6807 1 1 1 1 229 PRO CB 29.857 . 31.81 1.54 2.0473e-01 6807 1 1 1 1 229 PRO HA 1.254 M 4.41 0.36 1.8403e-18 6807 1 1 1 1 229 PRO HB2 1.219 . 2.05 0.39 3.3108e-02 6807 1 1 1 1 261 VAL CA 60.148 . 62.48 3.04 4.4302e-01 6807 1 1 1 1 261 VAL CB 32.525 . 32.66 1.91 9.4365e-01 6807 1 1 1 1 261 VAL CG2 20.756 . 21.31 1.76 7.5293e-01 6807 1 1 1 1 261 VAL H 11.049 M 8.29 0.71 1.0194e-04 6807 1 1 1 1 261 VAL HA 5.278 . 4.16 0.57 4.9832e-02 6807 1 1 1 1 261 VAL HB 1.858 . 1.99 0.33 6.8916e-01 6807 1 1 1 1 261 VAL HG2 0.572 . 0.83 0.29 3.7365e-01 6807 1 1 1 1 261 VAL N 128.942 . 121.02 4.96 1.1023e-01 6807 1 1 1 1 340 TRP CA 60.022 . 57.71 2.65 3.8296e-01 6807 1 1 1 1 340 TRP CB 30.444 . 30.16 2.19 8.9682e-01 6807 1 1 1 1 340 TRP CD1 130.844 M 126.16 1.76 7.7825e-03 6807 1 1 1 1 340 TRP CE3 120.726 . 120.38 1.5 8.1757e-01 6807 1 1 1 1 340 TRP CH2 124.723 . 123.75 1.34 4.6777e-01 6807 1 1 1 1 340 TRP H 8.808 . 8.35 0.84 5.8559e-01 6807 1 1 1 1 340 TRP HA 4.596 . 4.74 0.55 7.9346e-01 6807 1 1 1 1 340 TRP HB3 3.353 . 3.18 0.36 6.3083e-01 6807 1 1 1 1 340 TRP HD1 7.337 . 7.16 0.34 6.0265e-01 6807 1 1 1 1 340 TRP HE1 10.673 . 10.13 0.53 3.0559e-01 6807 1 1 1 1 340 TRP HE3 7.609 . 7.17 1.03 6.6995e-01 6807 1 1 1 1 340 TRP HH2 6.412 . 6.82 0.94 6.6426e-01 6807 1 1 1 1 340 TRP N 117.997 . 121.87 4.58 3.9776e-01 6807 1 1 1 1 340 TRP NE1 130.504 . 129.48 2.56 6.8916e-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 6807 1 1 1 1 229 PRO ILE 0.34 6807 1 1 1 1 229 PRO PRO 0.24 6807 1 1 1 1 229 PRO VAL 0.19 6807 1 1 1 1 229 PRO TRP 0.1 6807 1 1 1 1 229 PRO GLU 0.03 6807 1 1 1 1 229 PRO ARG 0.03 6807 1 1 1 1 229 PRO HIS 0.01 6807 1 1 1 1 229 PRO LYS 0.01 6807 1 1 1 1 229 PRO GLN 0.01 6807 1 1 1 1 261 VAL VAL 0.74 6807 1 1 1 1 261 VAL MET 0.22 6807 1 1 1 1 261 VAL ILE 0.02 6807 1 1 1 1 340 TRP HIS 0.81 6807 1 1 1 1 340 TRP TRP 0.18 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6807 _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 6807 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 6807 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6807 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6807 _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_