data_AVS_bmrb_pdb_report_7089 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7089 _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 7089 1 1 1 1 86 PHE Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 7089 1 1 1 1 104 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7089 1 1 1 1 136 VAL 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 7089 1 1 1 1 86 PHE C 180.500 . 175.49 2.13 1.8667e-02 7089 1 1 1 1 86 PHE CA 59.400 . 58.25 2.73 6.7358e-01 7089 1 1 1 1 86 PHE CB 37.000 . 39.95 2.04 1.4815e-01 7089 1 1 1 1 86 PHE H 11.780 M 8.42 0.74 5.6110e-06 7089 1 1 1 1 86 PHE HA 4.690 . 4.62 0.58 9.0394e-01 7089 1 1 1 1 86 PHE HB2 3.570 . 2.99 0.37 1.1698e-01 7089 1 1 1 1 86 PHE HB3 3.300 . 2.97 0.38 3.8516e-01 7089 1 1 1 1 86 PHE N 135.900 M 120.69 4.18 2.7396e-04 7089 1 1 1 1 104 TRP C 176.800 . 176.1 1.89 7.1111e-01 7089 1 1 1 1 104 TRP CA 56.690 . 57.71 2.65 7.0031e-01 7089 1 1 1 1 104 TRP CB 31.000 . 30.16 2.19 7.0130e-01 7089 1 1 1 1 104 TRP CD1 126.100 . 126.16 1.76 9.7280e-01 7089 1 1 1 1 104 TRP CE3 116.000 M 120.38 1.5 3.5003e-03 7089 1 1 1 1 104 TRP CZ2 112.000 . 114.19 1.09 4.4519e-02 7089 1 1 1 1 104 TRP CZ3 125.000 . 121.57 1.76 5.1312e-02 7089 1 1 1 1 104 TRP CH2 122.500 . 123.75 1.34 3.5090e-01 7089 1 1 1 1 104 TRP H 9.240 . 8.35 0.84 2.8936e-01 7089 1 1 1 1 104 TRP HA 5.000 . 4.74 0.55 6.3641e-01 7089 1 1 1 1 104 TRP HB2 3.220 . 3.22 0.36 1.0000e+00 7089 1 1 1 1 104 TRP HB3 2.570 . 3.18 0.36 9.0181e-02 7089 1 1 1 1 104 TRP HD1 7.380 . 7.16 0.34 5.1759e-01 7089 1 1 1 1 104 TRP HE1 10.200 . 10.13 0.53 8.9492e-01 7089 1 1 1 1 104 TRP HE3 7.350 . 7.17 1.03 8.6127e-01 7089 1 1 1 1 104 TRP HZ2 7.130 . 7.14 0.89 9.9104e-01 7089 1 1 1 1 104 TRP HZ3 7.230 . 6.68 1.02 5.8974e-01 7089 1 1 1 1 104 TRP HH2 7.500 . 6.82 0.94 4.6943e-01 7089 1 1 1 1 104 TRP N 131.500 . 121.87 4.58 3.5499e-02 7089 1 1 1 1 104 TRP NE1 127.200 . 129.48 2.56 3.7313e-01 7089 1 1 1 1 136 VAL CA 64.950 . 62.48 3.04 4.1651e-01 7089 1 1 1 1 136 VAL CB 31.370 . 32.66 1.91 4.9943e-01 7089 1 1 1 1 136 VAL CG1 20.400 . 21.38 1.53 5.2183e-01 7089 1 1 1 1 136 VAL CG2 23.900 . 21.31 1.76 1.4113e-01 7089 1 1 1 1 136 VAL H 11.380 M 8.29 0.71 1.3483e-05 7089 1 1 1 1 136 VAL HA 4.250 . 4.16 0.57 8.7454e-01 7089 1 1 1 1 136 VAL HB 2.330 . 1.99 0.33 3.0287e-01 7089 1 1 1 1 136 VAL HG1 1.140 . 0.84 0.27 2.6652e-01 7089 1 1 1 1 136 VAL HG2 0.960 . 0.83 0.29 6.5395e-01 7089 1 1 1 1 136 VAL N 131.320 . 121.02 4.96 3.7837e-02 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 7089 1 1 1 1 86 PHE ILE 0.25 7089 1 1 1 1 86 PHE TYR 0.25 7089 1 1 1 1 86 PHE GLU 0.24 7089 1 1 1 1 86 PHE PHE 0.14 7089 1 1 1 1 86 PHE MET 0.03 7089 1 1 1 1 86 PHE VAL 0.02 7089 1 1 1 1 86 PHE LYS 0.02 7089 1 1 1 1 104 TRP TRP 0.79 7089 1 1 1 1 104 TRP HIS 0.2 7089 1 1 1 1 136 VAL VAL 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7089 _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 7089 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 7089 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7089 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7089 _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_