data_AVS_bmrb_pdb_report_5943 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5943 _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 5943 1 1 1 1 11 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5943 1 1 1 1 31 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5943 1 1 1 1 39 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5943 1 1 1 1 83 ASN 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 5943 1 1 1 1 11 TRP C 170.55 M 176.1 1.89 3.3193e-03 5943 1 1 1 1 11 TRP CA 52.05 . 57.71 2.65 3.2692e-02 5943 1 1 1 1 11 TRP CB 29.16 . 30.16 2.19 6.4794e-01 5943 1 1 1 1 11 TRP H 7.872 . 8.35 0.84 5.6932e-01 5943 1 1 1 1 11 TRP HA 5.313 . 4.74 0.55 2.9750e-01 5943 1 1 1 1 11 TRP HB2 2.739 . 3.22 0.36 1.8151e-01 5943 1 1 1 1 11 TRP HB3 3.332 . 3.18 0.36 6.7286e-01 5943 1 1 1 1 11 TRP HD1 7.116 . 7.16 0.34 8.9703e-01 5943 1 1 1 1 11 TRP HE1 10.08 . 10.13 0.53 9.2484e-01 5943 1 1 1 1 11 TRP HE3 7.375 . 7.17 1.03 8.4224e-01 5943 1 1 1 1 11 TRP HZ2 7.61 . 7.14 0.89 5.9744e-01 5943 1 1 1 1 11 TRP HZ3 7.116 . 6.68 1.02 6.6905e-01 5943 1 1 1 1 11 TRP HH2 6.816 . 6.82 0.94 9.9660e-01 5943 1 1 1 1 11 TRP N 118.44 . 121.87 4.58 4.5391e-01 5943 1 1 1 1 31 LYS C 168.57 M 176.46 2.05 1.1871e-04 5943 1 1 1 1 31 LYS CA 51.42 . 56.84 2.25 1.6001e-02 5943 1 1 1 1 31 LYS CB 32.51 . 32.83 1.88 8.6484e-01 5943 1 1 1 1 31 LYS H 7.576 . 8.22 0.64 3.1430e-01 5943 1 1 1 1 31 LYS HA 4.991 . 4.28 0.45 1.1411e-01 5943 1 1 1 1 31 LYS HB2 1.666 . 1.79 0.25 6.1989e-01 5943 1 1 1 1 31 LYS HB3 1.874 . 1.78 0.26 7.1770e-01 5943 1 1 1 1 31 LYS HG2 0.979 . 1.38 0.27 1.3749e-01 5943 1 1 1 1 31 LYS HG3 1.131 . 1.37 0.29 4.0986e-01 5943 1 1 1 1 31 LYS HD2 1.342 . 1.61 0.25 2.8372e-01 5943 1 1 1 1 31 LYS HD3 1.342 . 1.61 0.25 2.8372e-01 5943 1 1 1 1 31 LYS HE2 2.868 . 2.93 0.2 7.5656e-01 5943 1 1 1 1 31 LYS HE3 3.071 . 2.93 0.2 4.8081e-01 5943 1 1 1 1 31 LYS N 124.84 . 121.16 4.11 3.7059e-01 5943 1 1 1 1 39 ASN C 168.23 M 175.16 1.76 8.2335e-05 5943 1 1 1 1 39 ASN CA 48.59 . 53.43 1.94 1.2601e-02 5943 1 1 1 1 39 ASN CB 38.56 . 38.66 1.78 9.5520e-01 5943 1 1 1 1 39 ASN H 8.354 . 8.37 0.65 9.8036e-01 5943 1 1 1 1 39 ASN HA 4.853 . 4.7 0.39 6.9483e-01 5943 1 1 1 1 39 ASN HB2 2.674 . 2.8 0.34 7.1094e-01 5943 1 1 1 1 39 ASN HB3 2.929 . 2.78 0.34 6.6122e-01 5943 1 1 1 1 39 ASN HD21 7.227 . 7.27 0.52 9.3410e-01 5943 1 1 1 1 39 ASN HD22 6.884 . 7.2 0.52 5.4339e-01 5943 1 1 1 1 39 ASN N 116.93 . 119.13 4.42 6.1867e-01 5943 1 1 1 1 83 ASN C 168.36 M 175.16 1.76 1.1171e-04 5943 1 1 1 1 83 ASN CA 48.91 . 53.43 1.94 1.9812e-02 5943 1 1 1 1 83 ASN CB 37.81 . 38.66 1.78 6.3299e-01 5943 1 1 1 1 83 ASN H 8.029 . 8.37 0.65 5.9985e-01 5943 1 1 1 1 83 ASN HA 5.681 . 4.7 0.39 1.1890e-02 5943 1 1 1 1 83 ASN HB2 2.254 . 2.8 0.34 1.0830e-01 5943 1 1 1 1 83 ASN HB3 2.679 . 2.78 0.34 7.6642e-01 5943 1 1 1 1 83 ASN HD21 7.666 . 7.27 0.52 4.4634e-01 5943 1 1 1 1 83 ASN HD22 7.181 . 7.2 0.52 9.7085e-01 5943 1 1 1 1 83 ASN N 116.85 . 119.13 4.42 6.0597e-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 5943 1 1 1 1 11 TRP CYS 0.22 5943 1 1 1 1 11 TRP HIS 0.18 5943 1 1 1 1 11 TRP GLN 0.11 5943 1 1 1 1 11 TRP LYS 0.1 5943 1 1 1 1 11 TRP TRP 0.09 5943 1 1 1 1 11 TRP ARG 0.08 5943 1 1 1 1 11 TRP PRO 0.05 5943 1 1 1 1 11 TRP MET 0.05 5943 1 1 1 1 11 TRP GLU 0.04 5943 1 1 1 1 11 TRP LEU 0.04 5943 1 1 1 1 31 LYS PRO 0.46 5943 1 1 1 1 31 LYS CYS 0.19 5943 1 1 1 1 31 LYS MET 0.11 5943 1 1 1 1 31 LYS HIS 0.05 5943 1 1 1 1 31 LYS LYS 0.05 5943 1 1 1 1 31 LYS ARG 0.03 5943 1 1 1 1 31 LYS TRP 0.03 5943 1 1 1 1 31 LYS GLN 0.03 5943 1 1 1 1 39 ASN ASN 0.41 5943 1 1 1 1 39 ASN CYS 0.26 5943 1 1 1 1 39 ASN GLY 0.2 5943 1 1 1 1 39 ASN ASP 0.07 5943 1 1 1 1 39 ASN TYR 0.01 5943 1 1 1 1 39 ASN PHE 0.01 5943 1 1 1 1 83 ASN ASN 0.48 5943 1 1 1 1 83 ASN CYS 0.31 5943 1 1 1 1 83 ASN GLY 0.09 5943 1 1 1 1 83 ASN ASP 0.05 5943 1 1 1 1 83 ASN TYR 0.01 5943 1 1 1 1 83 ASN PHE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5943 _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 5943 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 5943 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5943 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5943 _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_