data_AVS_bmrb_pdb_report_6793 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6793 _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 6793 1 1 1 1 29 PRO Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CA > CD" 0.9976 6793 1 1 1 1 76 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6793 1 1 1 1 135 PHE Anomalous Consistent Consistent Anomalous Consistent 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 6793 1 1 1 1 29 PRO CA 33.2 M 63.3 1.64 3.0861e-75 6793 1 1 1 1 29 PRO CG 27.3 . 27.14 1.18 8.9214e-01 6793 1 1 1 1 29 PRO CD 50.4 . 50.28 1.04 9.0814e-01 6793 1 1 1 1 29 PRO HA 4.67 . 4.41 0.36 4.7016e-01 6793 1 1 1 1 29 PRO HG2 1.95 . 1.93 0.36 9.5570e-01 6793 1 1 1 1 29 PRO HG3 2.00 . 1.92 0.37 8.2882e-01 6793 1 1 1 1 29 PRO HD2 3.64 . 3.64 0.36 1.0000e+00 6793 1 1 1 1 29 PRO HD3 3.78 . 3.63 0.4 7.0766e-01 6793 1 1 1 1 76 MET CA 54.3 . 56.16 2.34 4.2669e-01 6793 1 1 1 1 76 MET CB 31.4 . 32.9 2.23 5.0117e-01 6793 1 1 1 1 76 MET CG 31.7 . 32.07 1.45 7.9859e-01 6793 1 1 1 1 76 MET CE 16.7 . 17.21 3.42 8.8146e-01 6793 1 1 1 1 76 MET H 8.27 . 8.26 0.6 9.8670e-01 6793 1 1 1 1 76 MET HA 5.09 . 4.39 0.46 1.2807e-01 6793 1 1 1 1 76 MET HB2 2.81 . 2.03 0.38 4.0108e-02 6793 1 1 1 1 76 MET HB3 3.41 M 2.01 0.36 1.0070e-04 6793 1 1 1 1 76 MET HG2 2.84 . 2.44 0.36 2.6652e-01 6793 1 1 1 1 76 MET HG3 3.44 . 2.41 0.4 1.0024e-02 6793 1 1 1 1 76 MET HE 1.98 . 1.86 0.47 7.9848e-01 6793 1 1 1 1 76 MET N 118.5 . 120.1 3.88 6.8007e-01 6793 1 1 1 1 135 PHE CA 53.0 . 58.25 2.73 5.4470e-02 6793 1 1 1 1 135 PHE CB 41.3 . 39.95 2.04 5.0812e-01 6793 1 1 1 1 135 PHE CD1 131.4 . 131.38 1.38 9.8844e-01 6793 1 1 1 1 135 PHE CE1 131.4 . 130.48 1.29 4.7574e-01 6793 1 1 1 1 135 PHE CZ 129.7 . 129.11 1.68 7.2545e-01 6793 1 1 1 1 135 PHE H 5.33 M 8.42 0.74 2.9710e-05 6793 1 1 1 1 135 PHE HA 4.94 . 4.62 0.58 5.8114e-01 6793 1 1 1 1 135 PHE HB2 3.10 . 2.99 0.37 7.6624e-01 6793 1 1 1 1 135 PHE HB3 3.23 . 2.97 0.38 4.9384e-01 6793 1 1 1 1 135 PHE HD1 7.06 . 6.91 0.82 8.5486e-01 6793 1 1 1 1 135 PHE HD2 7.06 . 6.89 0.86 8.4330e-01 6793 1 1 1 1 135 PHE HE1 7.43 . 6.95 0.82 5.5830e-01 6793 1 1 1 1 135 PHE HE2 7.43 . 6.94 0.86 5.6884e-01 6793 1 1 1 1 135 PHE HZ 7.08 . 6.92 0.8 8.4148e-01 6793 1 1 1 1 135 PHE N 116.1 . 120.69 4.18 2.7217e-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 6793 1 1 1 1 29 PRO CYS 0.58 6793 1 1 1 1 29 PRO GLN 0.13 6793 1 1 1 1 29 PRO LYS 0.12 6793 1 1 1 1 29 PRO ARG 0.11 6793 1 1 1 1 29 PRO MET 0.02 6793 1 1 1 1 76 MET MET 0.45 6793 1 1 1 1 76 MET CYS 0.31 6793 1 1 1 1 76 MET ALA 0.22 6793 1 1 1 1 135 PHE PHE 0.42 6793 1 1 1 1 135 PHE TYR 0.33 6793 1 1 1 1 135 PHE CYS 0.23 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6793 _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 6793 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 6793 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6793 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6793 _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_