data_AVS_bmrb_pdb_report_6748 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6748 _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 6748 1 1 1 1 27 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6748 1 1 1 1 35 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6748 1 1 1 1 49 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6748 1 1 1 1 20 ARG 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 6748 1 1 1 1 27 CYS CA 58.1100 . 57.43 3.41 8.4194e-01 6748 1 1 1 1 27 CYS CB 28.1000 . 34.15 6.77 3.7151e-01 6748 1 1 1 1 27 CYS H 8.8400 . 8.42 0.66 5.2454e-01 6748 1 1 1 1 27 CYS HA 4.5870 . 4.73 0.57 8.0191e-01 6748 1 1 1 1 27 CYS HB2 2.5700 . 2.95 0.43 3.7685e-01 6748 1 1 1 1 27 CYS HB3 2.4800 . 2.98 0.45 2.6652e-01 6748 1 1 1 1 27 CYS HG 0.6300 M 1.66 0.48 3.1886e-02 6748 1 1 1 1 27 CYS N 123.3700 . 119.95 4.79 4.7524e-01 6748 1 1 1 1 35 CYS CA 61.4000 . 57.43 3.41 2.4433e-01 6748 1 1 1 1 35 CYS CB 27.3000 . 34.15 6.77 3.1163e-01 6748 1 1 1 1 35 CYS H 7.5500 . 8.42 0.66 1.8744e-01 6748 1 1 1 1 35 CYS HA 3.6970 . 4.73 0.57 6.9943e-02 6748 1 1 1 1 35 CYS HB2 2.7600 . 2.95 0.43 6.5859e-01 6748 1 1 1 1 35 CYS HB3 2.5620 . 2.98 0.45 3.5295e-01 6748 1 1 1 1 35 CYS HG 2.4550 M 1.66 0.48 9.7671e-02 6748 1 1 1 1 35 CYS N 120.4900 . 119.95 4.79 9.1024e-01 6748 1 1 1 1 49 CYS CA 56.1600 . 57.43 3.41 7.0957e-01 6748 1 1 1 1 49 CYS CB 29.8000 . 34.15 6.77 5.2052e-01 6748 1 1 1 1 49 CYS H 8.4340 . 8.42 0.66 9.8308e-01 6748 1 1 1 1 49 CYS HA 4.6660 . 4.73 0.57 9.1060e-01 6748 1 1 1 1 49 CYS HB2 3.0600 . 2.95 0.43 7.9809e-01 6748 1 1 1 1 49 CYS HB3 3.4900 . 2.98 0.45 2.5707e-01 6748 1 1 1 1 49 CYS HG 0.5900 M 1.66 0.48 2.5803e-02 6748 1 1 1 1 49 CYS N 110.8700 . 119.95 4.79 5.8011e-02 6748 1 1 1 1 20 ARG CA 58.4000 . 56.95 2.41 5.4740e-01 6748 1 1 1 1 20 ARG CB 29.2000 . 30.66 1.77 4.0945e-01 6748 1 1 1 1 20 ARG CD 42.2000 . 43.1 1.1 4.1325e-01 6748 1 1 1 1 20 ARG H 7.5200 . 8.24 0.6 2.3014e-01 6748 1 1 1 1 20 ARG HA 3.6800 . 4.27 0.44 1.7995e-01 6748 1 1 1 1 20 ARG HB2 1.6800 . 1.79 0.28 6.9442e-01 6748 1 1 1 1 20 ARG HB3 1.6800 . 1.78 0.28 7.2098e-01 6748 1 1 1 1 20 ARG HD2 2.7770 . 3.13 0.23 1.2484e-01 6748 1 1 1 1 20 ARG HD3 2.4030 S 3.13 0.22 9.5131e-04 6748 1 1 1 1 20 ARG HE 9.0200 . 7.32 0.52 1.0784e-03 6748 1 1 1 1 20 ARG HH11 8.34 S 6.74 0.31 2.4525e-07 6748 1 1 1 1 20 ARG HH21 8.66 M 6.72 0.32 1.3402e-09 6748 1 1 1 1 20 ARG N 118.7500 . 120.61 3.9 6.3342e-01 6748 1 1 1 1 20 ARG NE 81.0000 . 89.8 12.83 4.9278e-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 6748 1 1 1 1 27 CYS ARG 0.14 6748 1 1 1 1 27 CYS LYS 0.13 6748 1 1 1 1 27 CYS GLN 0.12 6748 1 1 1 1 27 CYS CYS 0.12 6748 1 1 1 1 27 CYS TRP 0.11 6748 1 1 1 1 27 CYS GLU 0.09 6748 1 1 1 1 27 CYS HIS 0.09 6748 1 1 1 1 27 CYS ILE 0.08 6748 1 1 1 1 27 CYS LEU 0.05 6748 1 1 1 1 27 CYS MET 0.01 6748 1 1 1 1 35 CYS ILE 0.4 6748 1 1 1 1 35 CYS PRO 0.2 6748 1 1 1 1 35 CYS CYS 0.12 6748 1 1 1 1 35 CYS ARG 0.07 6748 1 1 1 1 35 CYS TRP 0.06 6748 1 1 1 1 35 CYS LYS 0.02 6748 1 1 1 1 35 CYS GLU 0.02 6748 1 1 1 1 35 CYS GLN 0.02 6748 1 1 1 1 35 CYS HIS 0.02 6748 1 1 1 1 35 CYS LEU 0.01 6748 1 1 1 1 49 CYS HIS 0.15 6748 1 1 1 1 49 CYS GLN 0.14 6748 1 1 1 1 49 CYS ARG 0.12 6748 1 1 1 1 49 CYS GLU 0.12 6748 1 1 1 1 49 CYS TRP 0.12 6748 1 1 1 1 49 CYS CYS 0.11 6748 1 1 1 1 49 CYS LYS 0.11 6748 1 1 1 1 49 CYS MET 0.05 6748 1 1 1 1 49 CYS ILE 0.01 6748 1 1 1 1 20 ARG LYS 0.33 6748 1 1 1 1 20 ARG CYS 0.28 6748 1 1 1 1 20 ARG ARG 0.24 6748 1 1 1 1 20 ARG ILE 0.07 6748 1 1 1 1 20 ARG LEU 0.05 6748 1 1 1 1 20 ARG GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6748 _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 6748 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 6748 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6748 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6748 _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_