data_AVS_bmrb_pdb_report_5558 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5558 _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 5558 1 1 1 1 47 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5558 1 1 1 1 53 TRP Anomalous Suspicious 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 5558 1 1 1 1 47 GLN CA 49.837 . 56.62 2.19 1.9532e-03 5558 1 1 1 1 47 GLN CB 27.785 . 29.1 1.97 5.0444e-01 5558 1 1 1 1 47 GLN CG 31.199 . 33.72 1.1 2.1916e-02 5558 1 1 1 1 47 GLN H 8.688 . 8.22 0.62 4.5035e-01 5558 1 1 1 1 47 GLN HA 4.925 . 4.28 0.44 1.4267e-01 5558 1 1 1 1 47 GLN HB3 -0.515 M 2.04 0.29 1.2476e-18 5558 1 1 1 1 47 GLN HG3 0.475 S 2.32 0.29 1.9905e-10 5558 1 1 1 1 47 GLN HE21 6.86 . 7.17 0.46 5.0037e-01 5558 1 1 1 1 47 GLN HE22 6.111 . 7.07 0.49 5.0331e-02 5558 1 1 1 1 47 GLN N 127.961 . 119.92 4.01 4.4938e-02 5558 1 1 1 1 47 GLN NE2 110.49 . 111.81 2.2 5.4851e-01 5558 1 1 1 1 53 TRP CA 54.223 . 57.71 2.65 1.8822e-01 5558 1 1 1 1 53 TRP CB 29.966 . 30.16 2.19 9.2941e-01 5558 1 1 1 1 53 TRP CD1 116.636 M 126.16 1.76 6.2547e-08 5558 1 1 1 1 53 TRP CZ2 112.275 . 114.19 1.09 7.8938e-02 5558 1 1 1 1 53 TRP CZ3 118.544 . 121.57 1.76 8.5557e-02 5558 1 1 1 1 53 TRP CH2 122.087 . 123.75 1.34 2.1459e-01 5558 1 1 1 1 53 TRP H 8.238 . 8.35 0.84 8.9393e-01 5558 1 1 1 1 53 TRP HA 5.267 . 4.74 0.55 3.3797e-01 5558 1 1 1 1 53 TRP HB3 2.768 . 3.18 0.36 2.5244e-01 5558 1 1 1 1 53 TRP HD1 7.023 . 7.16 0.34 6.8699e-01 5558 1 1 1 1 53 TRP HE1 9.884 . 10.13 0.53 6.4254e-01 5558 1 1 1 1 53 TRP HE3 6.882 . 7.17 1.03 7.7978e-01 5558 1 1 1 1 53 TRP HH2 5.67 . 6.82 0.94 2.2118e-01 5558 1 1 1 1 53 TRP N 119.508 . 121.87 4.58 6.0605e-01 5558 1 1 1 1 53 TRP NE1 129.246 . 129.48 2.56 9.2717e-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 5558 1 1 1 1 47 GLN PRO 0.87 5558 1 1 1 1 47 GLN CYS 0.07 5558 1 1 1 1 47 GLN ARG 0.03 5558 1 1 1 1 47 GLN LYS 0.01 5558 1 1 1 1 53 TRP CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5558 _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 5558 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 5558 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5558 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5558 _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_