data_AVS_bmrb_pdb_report_11157 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11157 _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 10 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11157 1 1 1 1 16 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11157 1 1 1 1 19 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11157 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 11157 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 10 HIS C 177.480 . 175.19 2.14 2.8458e-01 11157 1 1 1 1 10 HIS CA 58.606 . 56.37 2.4 3.5151e-01 11157 1 1 1 1 10 HIS CB 32.438 . 29.95 2.15 2.4719e-01 11157 1 1 1 1 10 HIS CD2 122.149 . 119.84 3.3 4.8412e-01 11157 1 1 1 1 10 HIS CE1 140.660 A 136.05 3.58 1.9785e-01 11157 1 1 1 1 10 HIS H 8.273 . 8.25 0.74 9.7521e-01 11157 1 1 1 1 10 HIS HA 4.577 . 4.62 0.51 9.3281e-01 11157 1 1 1 1 10 HIS HB2 3.114 . 3.12 0.43 9.8887e-01 11157 1 1 1 1 10 HIS HB3 3.030 . 3.11 0.45 8.5890e-01 11157 1 1 1 1 10 HIS HD2 6.999 . 7.08 0.5 8.7131e-01 11157 1 1 1 1 10 HIS HE1 7.873 . 8.08 0.57 7.1649e-01 11157 1 1 1 1 10 HIS N 118.829 . 119.44 4.52 8.9247e-01 11157 1 1 1 1 16 HIS C 176.692 . 175.19 2.14 4.8276e-01 11157 1 1 1 1 16 HIS CA 58.411 . 56.37 2.4 3.9509e-01 11157 1 1 1 1 16 HIS CB 33.087 . 29.95 2.15 1.4455e-01 11157 1 1 1 1 16 HIS CD2 122.589 . 119.84 3.3 4.0483e-01 11157 1 1 1 1 16 HIS CE1 142.246 A 136.05 3.58 8.3501e-02 11157 1 1 1 1 16 HIS H 9.003 . 8.25 0.74 3.0888e-01 11157 1 1 1 1 16 HIS HA 5.018 . 4.62 0.51 4.3516e-01 11157 1 1 1 1 16 HIS HB2 2.754 . 3.12 0.43 3.9468e-01 11157 1 1 1 1 16 HIS HB3 3.258 . 3.11 0.45 7.4224e-01 11157 1 1 1 1 16 HIS HD2 6.686 . 7.08 0.5 4.3070e-01 11157 1 1 1 1 16 HIS HE1 7.219 . 8.08 0.57 1.3091e-01 11157 1 1 1 1 16 HIS N 120.124 . 119.44 4.52 8.7972e-01 11157 1 1 1 1 19 PHE C 176.361 . 175.49 2.13 6.8260e-01 11157 1 1 1 1 19 PHE CA 58.841 . 58.25 2.73 8.2861e-01 11157 1 1 1 1 19 PHE CB 43.013 . 39.95 2.04 1.3323e-01 11157 1 1 1 1 19 PHE CD1 133.558 . 131.38 1.38 1.1451e-01 11157 1 1 1 1 19 PHE CD2 133.558 . 131.33 1.48 1.3222e-01 11157 1 1 1 1 19 PHE CE1 133.828 A 130.48 1.29 9.4495e-03 11157 1 1 1 1 19 PHE CE2 133.828 A 130.6 0.97 8.7524e-04 11157 1 1 1 1 19 PHE CZ 132.280 . 129.11 1.68 5.9173e-02 11157 1 1 1 1 19 PHE H 7.995 . 8.42 0.74 5.6575e-01 11157 1 1 1 1 19 PHE HA 4.964 . 4.62 0.58 5.5311e-01 11157 1 1 1 1 19 PHE HB2 2.823 . 2.99 0.37 6.5174e-01 11157 1 1 1 1 19 PHE HB3 3.298 . 2.97 0.38 3.8805e-01 11157 1 1 1 1 19 PHE HD1 7.410 . 6.91 0.82 5.4202e-01 11157 1 1 1 1 19 PHE HD2 7.410 . 6.89 0.86 5.4541e-01 11157 1 1 1 1 19 PHE HE1 7.466 . 6.95 0.82 5.2917e-01 11157 1 1 1 1 19 PHE HE2 7.466 . 6.94 0.86 5.4078e-01 11157 1 1 1 1 19 PHE HZ 7.399 . 6.92 0.8 5.4934e-01 11157 1 1 1 1 19 PHE N 117.101 . 120.69 4.18 3.9055e-01 11157 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 10 HIS CYS 0.48 11157 1 1 1 1 10 HIS TRP 0.32 11157 1 1 1 1 10 HIS HIS 0.18 11157 1 1 1 1 16 HIS CYS 0.68 11157 1 1 1 1 16 HIS TRP 0.2 11157 1 1 1 1 16 HIS HIS 0.11 11157 1 1 1 1 19 PHE CYS 0.77 11157 1 1 1 1 19 PHE GLY 0.2 11157 1 1 1 1 19 PHE PHE 0.01 11157 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11157 _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.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 11157 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11157 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11157 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11157 _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_