data_AVS_bmrb_pdb_report_30774 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 30774 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 114 GLY Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA3" 0.9991 30774 1 1 1 1 115 ALA Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 30774 1 1 1 2 1 CA UNSUPPORTED . . . . . . . 30774 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 114 GLY C 174.5600 . 173.87 1.88 7.1360e-01 30774 1 1 1 1 114 GLY CA 46.0570 . 45.35 1.34 5.9777e-01 30774 1 1 1 1 114 GLY H 7.8680 . 8.33 0.65 4.7723e-01 30774 1 1 1 1 114 GLY HA2 3.9960 . 3.97 0.37 9.4398e-01 30774 1 1 1 1 114 GLY HA3 43.9930 A 3.9 0.37 0.0000e+00 30774 1 1 1 1 114 GLY N 108.5220 . 109.67 3.87 7.6674e-01 30774 1 1 1 1 115 ALA C 178.2900 . 177.74 2.13 7.9624e-01 30774 1 1 1 1 115 ALA CA 53.0900 . 53.14 1.98 9.7985e-01 30774 1 1 1 1 115 ALA CB 18.7700 . 19.01 1.83 8.9566e-01 30774 1 1 1 1 115 ALA H 23.1280 A 8.2 0.6 0.0000e+00 30774 1 1 1 1 115 ALA HA 4.2400 . 4.26 0.44 9.6375e-01 30774 1 1 1 1 115 ALA HB1 1.4100 . 1.35 0.26 8.1749e-01 30774 1 1 1 1 115 ALA HB2 1.4100 . 1.35 0.26 8.1749e-01 30774 1 1 1 1 115 ALA HB3 1.4100 . 1.35 0.26 8.1749e-01 30774 1 1 1 1 115 ALA N 85.3350 S 123.23 3.54 9.6637e-27 30774 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 114 GLY GLY 0.88 30774 1 1 1 1 114 GLY LEU 0.06 30774 1 1 1 1 114 GLY CYS 0.03 30774 1 1 1 1 115 ALA ALA 0.79 30774 1 1 1 1 115 ALA MET 0.17 30774 1 1 1 1 115 ALA CYS 0.01 30774 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 30774 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 30774 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 30774 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 30774 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 30774 _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_