data_AVS_bmrb_pdb_report_5547 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5547 _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 5547 1 1 1 1 7 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5547 1 1 1 1 32 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5547 1 1 1 1 105 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5547 1 1 1 1 186 TYR Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5547 1 1 1 1 209 HIS 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 5547 1 1 1 1 7 LEU CA 54.7 . 55.65 2.21 6.6729e-01 5547 1 1 1 1 7 LEU CB 38.5 . 42.37 1.86 3.7466e-02 5547 1 1 1 1 7 LEU H 9.21 . 8.22 0.65 1.2774e-01 5547 1 1 1 1 7 LEU HA 3.96 . 4.32 0.47 4.4370e-01 5547 1 1 1 1 7 LEU N 100.6 M 121.98 4.07 1.4958e-07 5547 1 1 1 1 32 LYS CA 50.3 . 56.84 2.25 3.6530e-03 5547 1 1 1 1 32 LYS CB 29.2 . 32.83 1.88 5.3502e-02 5547 1 1 1 1 32 LYS H 8.69 . 8.22 0.64 4.6272e-01 5547 1 1 1 1 32 LYS HA 4.28 . 4.28 0.45 1.0000e+00 5547 1 1 1 1 32 LYS N 101.1 M 121.16 4.11 1.0567e-06 5547 1 1 1 1 105 SER CA 56.9 . 58.57 2.12 4.3085e-01 5547 1 1 1 1 105 SER CB 62.0 . 63.8 1.57 2.5159e-01 5547 1 1 1 1 105 SER H 11.71 M 8.29 0.62 3.4655e-08 5547 1 1 1 1 105 SER HA 4.78 . 4.51 0.43 5.3006e-01 5547 1 1 1 1 105 SER N 121.0 . 116.3 3.95 2.3410e-01 5547 1 1 1 1 186 TYR CA 52.6 . 58.02 2.64 4.0070e-02 5547 1 1 1 1 186 TYR CB 35.1 . 39.16 2.23 6.8664e-02 5547 1 1 1 1 186 TYR H 8.20 . 8.37 0.75 8.2068e-01 5547 1 1 1 1 186 TYR HA 4.77 . 4.63 0.56 8.0259e-01 5547 1 1 1 1 186 TYR N 103.6 M 120.79 4.69 2.4710e-04 5547 1 1 1 1 209 HIS CA 48.9 . 56.37 2.4 1.8551e-03 5547 1 1 1 1 209 HIS CB 23.4 M 29.95 2.15 2.3151e-03 5547 1 1 1 1 209 HIS H 8.25 . 8.25 0.74 1.0000e+00 5547 1 1 1 1 209 HIS HA 3.84 . 4.62 0.51 1.2616e-01 5547 1 1 1 1 209 HIS N 122.0 . 119.44 4.52 5.7114e-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 5547 1 1 1 1 7 LEU ASN 0.34 5547 1 1 1 1 7 LEU TYR 0.18 5547 1 1 1 1 7 LEU ASP 0.18 5547 1 1 1 1 7 LEU PHE 0.14 5547 1 1 1 1 7 LEU GLU 0.05 5547 1 1 1 1 7 LEU LEU 0.04 5547 1 1 1 1 7 LEU ILE 0.02 5547 1 1 1 1 7 LEU MET 0.01 5547 1 1 1 1 32 LYS PRO 0.67 5547 1 1 1 1 32 LYS HIS 0.1 5547 1 1 1 1 32 LYS TRP 0.05 5547 1 1 1 1 32 LYS ARG 0.04 5547 1 1 1 1 32 LYS GLN 0.04 5547 1 1 1 1 32 LYS MET 0.03 5547 1 1 1 1 32 LYS LEU 0.02 5547 1 1 1 1 32 LYS GLU 0.01 5547 1 1 1 1 105 SER SER 0.99 5547 1 1 1 1 186 TYR MET 0.3 5547 1 1 1 1 186 TYR ASN 0.19 5547 1 1 1 1 186 TYR GLN 0.13 5547 1 1 1 1 186 TYR LYS 0.12 5547 1 1 1 1 186 TYR GLU 0.11 5547 1 1 1 1 186 TYR TYR 0.03 5547 1 1 1 1 186 TYR HIS 0.02 5547 1 1 1 1 186 TYR TRP 0.01 5547 1 1 1 1 186 TYR PRO 0.01 5547 1 1 1 1 186 TYR ARG 0.01 5547 1 1 1 1 186 TYR PHE 0.01 5547 1 1 1 1 209 HIS GLY 0.36 5547 1 1 1 1 209 HIS LEU 0.26 5547 1 1 1 1 209 HIS ALA 0.18 5547 1 1 1 1 209 HIS PRO 0.08 5547 1 1 1 1 209 HIS MET 0.04 5547 1 1 1 1 209 HIS LYS 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5547 _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 5547 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 5547 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5547 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5547 _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_