data_AVS_bmrb_pdb_report_19857 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19857 _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 2 SER Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19857 1 1 1 1 12 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19857 1 1 1 1 16 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19857 1 1 1 1 44 TRP Anomalous Suspicious Consistent Consistent Anomalous Suspicious . . 19857 1 1 1 1 45 PTR UNSUPPORTED . . . . . . . 19857 1 1 1 1 46 PRO Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19857 1 1 1 1 51 TPO UNSUPPORTED . . . . . . . 19857 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 19857 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 2 SER C 174.804 . 174.62 1.72 9.1481e-01 19857 1 1 1 1 2 SER CB 63.570 . 63.8 1.48 8.7650e-01 19857 1 1 1 1 2 SER H 8.299 . 8.28 0.59 9.7431e-01 19857 1 1 1 1 2 SER HB2 3.850 . 3.88 0.25 9.0448e-01 19857 1 1 1 1 2 SER N 133.969 A 116.28 3.52 5.0269e-07 19857 1 1 1 1 12 GLU C 175.333 . 176.87 1.95 4.3058e-01 19857 1 1 1 1 12 GLU CB 31.539 . 30.01 1.72 3.7403e-01 19857 1 1 1 1 12 GLU H 8.385 . 8.33 0.59 9.2573e-01 19857 1 1 1 1 12 GLU HB2 2.015 . 2.02 0.21 9.8100e-01 19857 1 1 1 1 12 GLU HG2 2.246 . 2.27 0.21 9.0901e-01 19857 1 1 1 1 12 GLU N 103.719 A 120.67 3.48 1.1105e-06 19857 1 1 1 1 16 HIS C 174.638 . 175.25 1.97 7.5606e-01 19857 1 1 1 1 16 HIS CB 28.804 . 30.24 2.07 4.8786e-01 19857 1 1 1 1 16 HIS H 8.315 . 8.24 0.68 9.1218e-01 19857 1 1 1 1 16 HIS HB2 2.853 . 3.1 0.36 4.9264e-01 19857 1 1 1 1 16 HIS N 104.344 A 119.69 4 1.2480e-04 19857 1 1 1 1 44 TRP C 174.738 . 176.12 2.01 4.9173e-01 19857 1 1 1 1 44 TRP CB 49.898 A 30.01 2.01 4.3968e-23 19857 1 1 1 1 44 TRP H 8.057 . 8.29 0.79 7.6804e-01 19857 1 1 1 1 44 TRP N 105.469 S 121.68 4.18 1.0522e-04 19857 1 1 1 1 46 PRO C 176.789 . 176.75 1.51 9.7939e-01 19857 1 1 1 1 46 PRO CB 28.023 . 31.85 1.18 1.1819e-03 19857 1 1 1 1 46 PRO CD 50.280 . 50.32 0.99 9.6777e-01 19857 1 1 1 1 46 PRO HB2 1.870 . 2.08 0.35 5.4851e-01 19857 1 1 1 1 46 PRO HD2 3.291 . 3.65 0.35 3.0503e-01 19857 1 1 1 1 46 PRO N 106.719 A 134.16 6.62 3.3957e-05 19857 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 2 SER SER 0.23 19857 1 1 1 1 2 SER PRO 0.23 19857 1 1 1 1 2 SER VAL 0.18 19857 1 1 1 1 2 SER THR 0.16 19857 1 1 1 1 2 SER ILE 0.12 19857 1 1 1 1 2 SER CYS 0.03 19857 1 1 1 1 12 GLU CYS 0.15 19857 1 1 1 1 12 GLU PRO 0.14 19857 1 1 1 1 12 GLU MET 0.12 19857 1 1 1 1 12 GLU ARG 0.11 19857 1 1 1 1 12 GLU HIS 0.09 19857 1 1 1 1 12 GLU VAL 0.09 19857 1 1 1 1 12 GLU LYS 0.08 19857 1 1 1 1 12 GLU TRP 0.08 19857 1 1 1 1 12 GLU GLU 0.06 19857 1 1 1 1 12 GLU GLN 0.03 19857 1 1 1 1 16 HIS LYS 0.18 19857 1 1 1 1 16 HIS GLN 0.17 19857 1 1 1 1 16 HIS TRP 0.11 19857 1 1 1 1 16 HIS CYS 0.11 19857 1 1 1 1 16 HIS ILE 0.1 19857 1 1 1 1 16 HIS HIS 0.09 19857 1 1 1 1 16 HIS GLU 0.09 19857 1 1 1 1 16 HIS ARG 0.06 19857 1 1 1 1 16 HIS PRO 0.02 19857 1 1 1 1 16 HIS LEU 0.01 19857 1 1 1 1 16 HIS MET 0.01 19857 1 1 1 1 44 TRP PRO 0.76 19857 1 1 1 1 44 TRP ALA 0.11 19857 1 1 1 1 44 TRP ASN 0.05 19857 1 1 1 1 44 TRP ASP 0.02 19857 1 1 1 1 44 TRP CYS 0.01 19857 1 1 1 1 46 PRO CYS 0.31 19857 1 1 1 1 46 PRO LEU 0.17 19857 1 1 1 1 46 PRO ARG 0.11 19857 1 1 1 1 46 PRO HIS 0.11 19857 1 1 1 1 46 PRO GLN 0.08 19857 1 1 1 1 46 PRO TRP 0.07 19857 1 1 1 1 46 PRO LYS 0.05 19857 1 1 1 1 46 PRO PRO 0.03 19857 1 1 1 1 46 PRO MET 0.02 19857 1 1 1 1 46 PRO GLU 0.01 19857 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19857 _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 19857 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19857 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19857 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19857 _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_