data_AVS_bmrb_pdb_report_6321 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6321 _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 6321 1 1 1 1 42 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6321 1 1 1 1 45 THR Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HB" 0.9995 6321 1 1 1 1 69 TYR 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 6321 1 1 1 1 42 ALA CA 48.686 . 53.16 2.06 2.9867e-02 6321 1 1 1 1 42 ALA H 7.899 . 8.2 0.6 6.1590e-01 6321 1 1 1 1 42 ALA HA 4.475 . 4.26 0.42 6.0872e-01 6321 1 1 1 1 42 ALA HB -0.830 M 1.38 0.25 9.5719e-19 6321 1 1 1 1 42 ALA N 119.187 . 123.23 3.7 2.7452e-01 6321 1 1 1 1 45 THR CA 63.742 . 62.15 2.72 5.5835e-01 6321 1 1 1 1 45 THR CB 68.524 . 69.64 1.7 5.1152e-01 6321 1 1 1 1 45 THR H 8.324 . 8.27 0.62 9.3059e-01 6321 1 1 1 1 45 THR HA 4.200 . 4.48 0.5 5.7548e-01 6321 1 1 1 1 45 THR HB 8.346 M 4.17 0.37 1.5303e-29 6321 1 1 1 1 45 THR HG2 0.596 . 1.16 0.28 4.3980e-02 6321 1 1 1 1 45 THR N 116.173 . 115.7 5.05 9.2538e-01 6321 1 1 1 1 69 TYR CA 58.848 . 58.02 2.64 7.5380e-01 6321 1 1 1 1 69 TYR CB 46.100 M 39.16 2.23 1.8576e-03 6321 1 1 1 1 69 TYR H 9.291 . 8.37 0.75 2.1945e-01 6321 1 1 1 1 69 TYR HA 4.689 . 4.63 0.56 9.1609e-01 6321 1 1 1 1 69 TYR HB2 2.566 . 2.91 0.37 3.5251e-01 6321 1 1 1 1 69 TYR HB3 2.997 . 2.91 0.37 8.1410e-01 6321 1 1 1 1 69 TYR N 125.732 . 120.79 4.69 2.9201e-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 6321 1 1 1 1 42 ALA PRO 0.53 6321 1 1 1 1 42 ALA CYS 0.13 6321 1 1 1 1 42 ALA ALA 0.12 6321 1 1 1 1 42 ALA GLY 0.07 6321 1 1 1 1 42 ALA ASN 0.06 6321 1 1 1 1 42 ALA ASP 0.02 6321 1 1 1 1 45 THR THR 0.99 6321 1 1 1 1 69 TYR GLY 0.67 6321 1 1 1 1 69 TYR CYS 0.22 6321 1 1 1 1 69 TYR LEU 0.05 6321 1 1 1 1 69 TYR ARG 0.02 6321 1 1 1 1 69 TYR PHE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6321 _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 6321 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 6321 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6321 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6321 _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_