data_AVS_bmrb_pdb_report_11136 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11136 _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 25 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 11136 1 1 1 1 28 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11136 1 1 1 1 58 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11136 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 25 PHE C 175.288 . 175.49 2.13 9.2445e-01 11136 1 1 1 1 25 PHE CA 57.987 . 58.25 2.73 9.2325e-01 11136 1 1 1 1 25 PHE CB 36.858 . 39.95 2.04 1.2960e-01 11136 1 1 1 1 25 PHE CD1 129.770 . 131.38 1.38 2.4334e-01 11136 1 1 1 1 25 PHE CD2 129.770 . 131.33 1.48 2.9186e-01 11136 1 1 1 1 25 PHE CE1 128.985 . 130.48 1.29 2.4649e-01 11136 1 1 1 1 25 PHE CE2 128.985 . 130.6 0.97 9.5923e-02 11136 1 1 1 1 25 PHE CZ 127.426 . 129.11 1.68 3.1616e-01 11136 1 1 1 1 25 PHE H 8.787 . 8.42 0.74 6.1993e-01 11136 1 1 1 1 25 PHE HA 2.540 A 4.62 0.58 3.3552e-04 11136 1 1 1 1 25 PHE HB2 2.906 . 2.99 0.37 8.2040e-01 11136 1 1 1 1 25 PHE HB3 2.398 . 2.97 0.38 1.3226e-01 11136 1 1 1 1 25 PHE HD1 6.998 . 6.91 0.82 9.1454e-01 11136 1 1 1 1 25 PHE HD2 6.998 . 6.89 0.86 9.0006e-01 11136 1 1 1 1 25 PHE HE1 7.287 . 6.95 0.82 6.8109e-01 11136 1 1 1 1 25 PHE HE2 7.287 . 6.94 0.86 6.8659e-01 11136 1 1 1 1 25 PHE HZ 7.133 . 6.92 0.8 7.9005e-01 11136 1 1 1 1 25 PHE N 124.730 . 120.69 4.18 3.3379e-01 11136 1 1 1 1 28 HIS C 175.786 . 175.19 2.14 7.8062e-01 11136 1 1 1 1 28 HIS CA 58.035 . 56.37 2.4 4.8784e-01 11136 1 1 1 1 28 HIS CB 28.444 . 29.95 2.15 4.8364e-01 11136 1 1 1 1 28 HIS CD2 112.728 A 119.84 3.3 3.1150e-02 11136 1 1 1 1 28 HIS CE1 137.733 . 136.05 3.58 6.3827e-01 11136 1 1 1 1 28 HIS H 8.151 . 8.25 0.74 8.9357e-01 11136 1 1 1 1 28 HIS HA 3.886 . 4.62 0.51 1.5009e-01 11136 1 1 1 1 28 HIS HB2 3.007 . 3.12 0.43 7.9271e-01 11136 1 1 1 1 28 HIS HB3 2.803 . 3.11 0.45 4.9510e-01 11136 1 1 1 1 28 HIS HD2 6.346 . 7.08 0.5 1.4210e-01 11136 1 1 1 1 28 HIS HE1 7.834 . 8.08 0.57 6.6605e-01 11136 1 1 1 1 28 HIS N 121.867 . 119.44 4.52 5.9130e-01 11136 1 1 1 1 58 GLN C 172.161 . 176.39 1.96 3.0955e-02 11136 1 1 1 1 58 GLN CA 53.613 . 56.62 2.19 1.6973e-01 11136 1 1 1 1 58 GLN CB 24.104 . 29.1 1.97 1.1211e-02 11136 1 1 1 1 58 GLN CG 31.782 . 33.72 1.1 7.8100e-02 11136 1 1 1 1 58 GLN H 7.348 . 8.22 0.62 1.5959e-01 11136 1 1 1 1 58 GLN HA 2.173 A 4.28 0.44 1.6792e-06 11136 1 1 1 1 58 GLN HB2 1.584 . 2.05 0.28 9.6055e-02 11136 1 1 1 1 58 GLN HB3 1.252 . 2.04 0.29 6.5829e-03 11136 1 1 1 1 58 GLN HG2 1.488 . 2.32 0.29 4.1182e-03 11136 1 1 1 1 58 GLN HG3 1.682 . 2.32 0.29 2.7807e-02 11136 1 1 1 1 58 GLN HE21 6.536 . 7.17 0.46 1.6812e-01 11136 1 1 1 1 58 GLN HE22 7.138 . 7.07 0.49 8.8963e-01 11136 1 1 1 1 58 GLN N 116.543 . 119.92 4.01 3.9971e-01 11136 1 1 1 1 58 GLN NE2 111.084 . 111.81 2.2 7.4140e-01 11136 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 25 PHE PHE 0.98 11136 1 1 1 1 28 HIS HIS 0.99 11136 1 1 1 1 58 GLN LYS 0.59 11136 1 1 1 1 58 GLN MET 0.2 11136 1 1 1 1 58 GLN ARG 0.14 11136 1 1 1 1 58 GLN ALA 0.02 11136 1 1 1 1 58 GLN VAL 0.01 11136 1 1 1 1 58 GLN GLN 0.01 11136 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11136 _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 11136 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11136 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11136 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11136 _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_