data_AVS_bmrb_pdb_report_25455 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25455 _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 20 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25455 1 1 1 1 60 MET Anomalous Suspicious Consistent Anomalous Suspicious Consistent . . 25455 1 1 1 1 83 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25455 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 25455 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 20 HIS CA 51.068 . 56.52 2.31 1.8266e-02 25455 1 1 1 1 20 HIS CB 27.996 . 30.24 2.07 2.7834e-01 25455 1 1 1 1 20 HIS H 6.423 . 8.24 0.68 7.5387e-03 25455 1 1 1 1 20 HIS HA 3.497 . 4.61 0.43 9.6431e-03 25455 1 1 1 1 20 HIS HB2 0.999 S 3.1 0.36 5.3433e-09 25455 1 1 1 1 20 HIS HB3 1.286 S 3.04 0.38 3.9160e-06 25455 1 1 1 1 20 HIS HD1 8.927 . 8.68 2.62 9.2489e-01 25455 1 1 1 1 20 HIS HD2 0.522 A 7 0.43 2.7468e-51 25455 1 1 1 1 20 HIS HE1 1.131 A 7.95 0.48 8.3794e-46 25455 1 1 1 1 20 HIS N 113.263 . 119.69 4 1.0811e-01 25455 1 1 1 1 20 HIS ND1 162.227 . 195.02 18.51 7.6455e-02 25455 1 1 1 1 60 MET CA 50.992 . 56.11 2.23 2.1729e-02 25455 1 1 1 1 60 MET CB 29.729 . 32.99 2.24 1.4545e-01 25455 1 1 1 1 60 MET CG 27.017 S 32.01 1.24 5.6586e-05 25455 1 1 1 1 60 MET CE 15.177 . 17.07 1.58 2.3088e-01 25455 1 1 1 1 60 MET H 6.990 . 8.26 0.6 3.4288e-02 25455 1 1 1 1 60 MET HA 3.812 . 4.41 0.48 2.1283e-01 25455 1 1 1 1 60 MET HB2 -3.010 A 2.03 0.34 1.0322e-49 25455 1 1 1 1 60 MET HB3 -0.514 S 1.99 0.34 1.7754e-13 25455 1 1 1 1 60 MET HG2 -3.319 A 2.42 0.35 2.0045e-60 25455 1 1 1 1 60 MET HG3 -1.248 A 2.39 0.38 1.0316e-21 25455 1 1 1 1 60 MET HE1 -2.859 A 1.89 0.46 5.4937e-25 25455 1 1 1 1 60 MET HE2 -2.859 A 1.89 0.46 5.4937e-25 25455 1 1 1 1 60 MET HE3 -2.859 A 1.89 0.46 5.4937e-25 25455 1 1 1 1 60 MET N 121.858 . 120.09 3.57 6.2043e-01 25455 1 1 1 1 83 SER CA 60.889 . 58.72 2.07 2.9472e-01 25455 1 1 1 1 83 SER CB 62.676 . 63.8 1.48 4.4758e-01 25455 1 1 1 1 83 SER H 7.234 . 8.28 0.59 7.6248e-02 25455 1 1 1 1 83 SER HA 3.775 . 4.48 0.4 7.7985e-02 25455 1 1 1 1 83 SER HB2 1.642 A 3.88 0.25 3.4910e-19 25455 1 1 1 1 83 SER HB3 2.288 S 3.85 0.27 7.2432e-09 25455 1 1 1 1 83 SER N 109.523 . 116.28 3.52 5.4908e-02 25455 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 20 HIS PRO 0.68 25455 1 1 1 1 20 HIS CYS 0.08 25455 1 1 1 1 20 HIS LEU 0.06 25455 1 1 1 1 20 HIS ARG 0.04 25455 1 1 1 1 20 HIS HIS 0.04 25455 1 1 1 1 20 HIS GLN 0.03 25455 1 1 1 1 20 HIS LYS 0.02 25455 1 1 1 1 60 MET CYS 0.56 25455 1 1 1 1 60 MET ALA 0.43 25455 1 1 1 1 83 SER SER 0.99 25455 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25455 _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 25455 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25455 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25455 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25455 _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_