data_AVS_bmrb_pdb_report_922 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 922 _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 922 1 1 1 1 23 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 922 1 1 1 1 34 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 922 1 1 1 1 43 ARG Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 922 1 1 1 1 53 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 922 1 1 1 1 85 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HG3" 0.9991 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 922 1 1 1 1 23 HIS H 6.54 . 8.25 0.74 2.0843e-02 922 1 1 1 1 23 HIS HA 3.63 . 4.62 0.51 5.2237e-02 922 1 1 1 1 23 HIS HB2 1.12 S 3.12 0.43 3.3007e-06 922 1 1 1 1 23 HIS HB3 .81 S 3.11 0.45 3.2027e-07 922 1 1 1 1 23 HIS HD2 .11 M 7.08 0.5 3.6194e-44 922 1 1 1 1 23 HIS HE1 .52 M 8.08 0.57 3.7861e-40 922 1 1 1 1 34 GLY H 7.71 . 8.34 0.74 3.9457e-01 922 1 1 1 1 34 GLY HA2 3.68 . 3.95 0.4 4.9968e-01 922 1 1 1 1 34 GLY HA3 .03 M 3.93 0.4 1.8447e-22 922 1 1 1 1 43 ARG H 8.12 . 8.24 0.6 8.4148e-01 922 1 1 1 1 43 ARG HA 4.87 . 4.27 0.44 1.7268e-01 922 1 1 1 1 43 ARG HB2 2.09 . 1.79 0.28 2.8398e-01 922 1 1 1 1 43 ARG HB3 2.02 . 1.78 0.28 3.9137e-01 922 1 1 1 1 43 ARG HG2 2.23 . 1.58 0.27 1.6066e-02 922 1 1 1 1 43 ARG HG3 1.88 . 1.58 0.27 2.6652e-01 922 1 1 1 1 43 ARG HD2 3.21 . 3.13 0.23 7.2797e-01 922 1 1 1 1 43 ARG HD3 3.28 . 3.13 0.22 4.9535e-01 922 1 1 1 1 43 ARG HE 7.66 . 7.32 0.52 5.1321e-01 922 1 1 1 1 43 ARG HH11 9.12 M 6.74 0.31 1.6233e-14 922 1 1 1 1 43 ARG HH12 9.12 M 6.75 0.32 1.2992e-13 922 1 1 1 1 43 ARG HH21 9.12 M 6.72 0.32 6.3818e-14 922 1 1 1 1 43 ARG HH22 9.12 M 6.72 0.33 3.5230e-13 922 1 1 1 1 53 TYR H 8.23 . 8.37 0.75 8.5192e-01 922 1 1 1 1 53 TYR HA 5.18 . 4.63 0.56 3.2603e-01 922 1 1 1 1 53 TYR HB2 3.77 . 2.91 0.37 2.0108e-02 922 1 1 1 1 53 TYR HB3 2.94 . 2.91 0.37 9.3538e-01 922 1 1 1 1 53 TYR HD1 8.02 M 6.87 0.65 7.6855e-02 922 1 1 1 1 53 TYR HD2 7.45 . 6.86 0.68 3.8559e-01 922 1 1 1 1 53 TYR HE1 7.2 . 6.64 0.58 3.3429e-01 922 1 1 1 1 53 TYR HE2 7.06 . 6.63 0.61 4.8086e-01 922 1 1 1 1 53 TYR HH 9.78 . 9.25 1.34 6.9246e-01 922 1 1 1 1 85 MET H 7.04 . 8.26 0.6 4.2019e-02 922 1 1 1 1 85 MET HA 3.09 . 4.39 0.46 4.7120e-03 922 1 1 1 1 85 MET HB2 .18 S 2.03 0.38 1.1249e-06 922 1 1 1 1 85 MET HB3 2.43 . 2.01 0.36 2.4334e-01 922 1 1 1 1 85 MET HG2 1.79 . 2.44 0.36 7.0988e-02 922 1 1 1 1 85 MET HG3 3.72 . 2.41 0.4 1.0566e-03 922 1 1 1 1 85 MET HE -3.19 M 1.86 0.47 6.2779e-27 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 922 _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 922 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 922 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 922 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 922 _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_