data_AVS_bmrb_pdb_report_7298 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7298 _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 7298 1 1 1 1 33 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7298 1 1 1 1 64 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7298 1 1 1 1 98 TRP 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 7298 1 1 1 1 33 ASP CA 55.915 . 54.52 2.1 5.0651e-01 7298 1 1 1 1 33 ASP CB 39.924 . 40.7 1.67 6.4217e-01 7298 1 1 1 1 33 ASP H 8.086 . 8.33 0.57 6.6860e-01 7298 1 1 1 1 33 ASP HA 4.529 . 4.61 0.31 7.9387e-01 7298 1 1 1 1 33 ASP HB2 1.075 M 2.74 0.29 9.3908e-09 7298 1 1 1 1 33 ASP HB3 1.663 S 2.7 0.29 3.4908e-04 7298 1 1 1 1 33 ASP N 121.493 . 120.73 4.2 8.5584e-01 7298 1 1 1 1 64 GLY CA 43.724 . 45.33 1.42 2.5806e-01 7298 1 1 1 1 64 GLY H 8.854 . 8.34 0.74 4.8731e-01 7298 1 1 1 1 64 GLY HA2 3.240 . 3.95 0.4 7.5898e-02 7298 1 1 1 1 64 GLY HA3 6.385 M 3.93 0.4 8.3830e-10 7298 1 1 1 1 64 GLY N 108.447 . 109.91 4.29 7.3308e-01 7298 1 1 1 1 98 TRP CA 55.661 . 57.71 2.65 4.3940e-01 7298 1 1 1 1 98 TRP CB 32.729 . 30.16 2.19 2.4077e-01 7298 1 1 1 1 98 TRP CD1 124.918 . 126.16 1.76 4.8039e-01 7298 1 1 1 1 98 TRP CE3 119.558 . 120.38 1.5 5.8369e-01 7298 1 1 1 1 98 TRP CZ2 114.431 . 114.19 1.09 8.2501e-01 7298 1 1 1 1 98 TRP CZ3 122.354 . 121.57 1.76 6.5599e-01 7298 1 1 1 1 98 TRP CH2 124.452 . 123.75 1.34 6.0036e-01 7298 1 1 1 1 98 TRP H 9.529 . 8.35 0.84 1.6045e-01 7298 1 1 1 1 98 TRP HA 4.759 . 4.74 0.55 9.7244e-01 7298 1 1 1 1 98 TRP HB2 2.589 . 3.22 0.36 7.9640e-02 7298 1 1 1 1 98 TRP HB3 2.811 . 3.18 0.36 3.0536e-01 7298 1 1 1 1 98 TRP HD1 5.390 M 7.16 0.34 1.9308e-07 7298 1 1 1 1 98 TRP HE1 9.759 . 10.13 0.53 4.8393e-01 7298 1 1 1 1 98 TRP HE3 7.434 . 7.17 1.03 7.9771e-01 7298 1 1 1 1 98 TRP HZ2 7.382 . 7.14 0.89 7.8569e-01 7298 1 1 1 1 98 TRP HZ3 7.153 . 6.68 1.02 6.4284e-01 7298 1 1 1 1 98 TRP HH2 7.138 . 6.82 0.94 7.3514e-01 7298 1 1 1 1 98 TRP N 129.682 . 121.87 4.58 8.8068e-02 7298 1 1 1 1 98 TRP NE1 128.225 . 129.48 2.56 6.2397e-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 7298 1 1 1 1 33 ASP ASP 0.23 7298 1 1 1 1 33 ASP TYR 0.22 7298 1 1 1 1 33 ASP CYS 0.2 7298 1 1 1 1 33 ASP LEU 0.13 7298 1 1 1 1 33 ASP ASN 0.11 7298 1 1 1 1 33 ASP LYS 0.04 7298 1 1 1 1 33 ASP ILE 0.03 7298 1 1 1 1 64 GLY ARG 0.35 7298 1 1 1 1 64 GLY LEU 0.28 7298 1 1 1 1 64 GLY GLY 0.15 7298 1 1 1 1 64 GLY CYS 0.09 7298 1 1 1 1 64 GLY ASP 0.04 7298 1 1 1 1 64 GLY LYS 0.02 7298 1 1 1 1 64 GLY TYR 0.02 7298 1 1 1 1 98 TRP CYS 0.51 7298 1 1 1 1 98 TRP TRP 0.48 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7298 _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 7298 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 7298 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7298 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7298 _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_