data_AVS_bmrb_pdb_report_4808 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4808 _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 4808 1 1 1 1 20 TRP Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 4808 1 1 1 1 37 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4808 1 1 1 1 39 GLY Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "H > HA2" 0.9980 4808 1 1 1 1 39 GLY . . . . . . "H > HA3" 0.9991 4808 1 1 1 1 53 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4808 1 1 1 1 61 HIS 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 4808 1 1 1 1 20 TRP CA 52.54 . 57.71 2.65 5.1064e-02 4808 1 1 1 1 20 TRP CB 33.9 . 30.16 2.19 8.7680e-02 4808 1 1 1 1 20 TRP CD1 119.69 S 126.16 1.76 2.3679e-04 4808 1 1 1 1 20 TRP CE3 111.37 M 120.38 1.5 1.8938e-09 4808 1 1 1 1 20 TRP CH2 122.71 . 123.75 1.34 4.3768e-01 4808 1 1 1 1 20 TRP H 9.05 . 8.35 0.84 4.0466e-01 4808 1 1 1 1 20 TRP HA 6.58 S 4.74 0.55 8.2148e-04 4808 1 1 1 1 20 TRP HB2 3.07 . 3.22 0.36 6.7692e-01 4808 1 1 1 1 20 TRP HB3 3.25 . 3.18 0.36 8.4583e-01 4808 1 1 1 1 20 TRP HD1 6.97 . 7.16 0.34 5.7628e-01 4808 1 1 1 1 20 TRP HE3 6.74 . 7.17 1.03 6.7633e-01 4808 1 1 1 1 20 TRP HH2 6.43 . 6.82 0.94 6.7822e-01 4808 1 1 1 1 20 TRP N 127.16 . 121.87 4.58 2.4808e-01 4808 1 1 1 1 37 HIS CA 52.1 . 56.37 2.4 7.5213e-02 4808 1 1 1 1 37 HIS CB 27.59 . 29.95 2.15 2.7235e-01 4808 1 1 1 1 37 HIS CD2 123.17 . 119.84 3.3 3.1293e-01 4808 1 1 1 1 37 HIS CE1 131.89 . 136.05 3.58 2.4523e-01 4808 1 1 1 1 37 HIS H 6.09 . 8.25 0.74 3.5125e-03 4808 1 1 1 1 37 HIS HA 2.47 S 4.62 0.51 2.4902e-05 4808 1 1 1 1 37 HIS HB2 0.79 S 3.12 0.43 6.0066e-08 4808 1 1 1 1 37 HIS HB3 0.49 M 3.11 0.45 5.8070e-09 4808 1 1 1 1 37 HIS HD2 1.26 M 7.08 0.5 2.5802e-31 4808 1 1 1 1 37 HIS HE1 1.29 M 8.08 0.57 1.0214e-32 4808 1 1 1 1 37 HIS N 119.90 . 119.44 4.52 9.1894e-01 4808 1 1 1 1 39 GLY H 1.03 M 8.34 0.74 5.1662e-23 4808 1 1 1 1 39 GLY HA2 3.34 . 3.95 0.4 1.2726e-01 4808 1 1 1 1 39 GLY HA3 3.34 . 3.93 0.4 1.4021e-01 4808 1 1 1 1 39 GLY N 95.30 S 109.91 4.29 6.6020e-04 4808 1 1 1 1 53 THR CA 69.53 M 62.15 2.72 6.6630e-03 4808 1 1 1 1 53 THR CB 69.0 . 69.64 1.7 7.0657e-01 4808 1 1 1 1 53 THR CG2 19.8 . 21.44 1.39 2.3806e-01 4808 1 1 1 1 53 THR H 8.65 . 8.27 0.62 5.3994e-01 4808 1 1 1 1 53 THR HA 4.02 . 4.48 0.5 3.5757e-01 4808 1 1 1 1 53 THR HB 3.34 . 4.17 0.37 2.4881e-02 4808 1 1 1 1 53 THR HG2 0.41 . 1.16 0.28 7.3937e-03 4808 1 1 1 1 53 THR N 118.1 . 115.7 5.05 6.3461e-01 4808 1 1 1 1 61 HIS CA 57.71 . 56.37 2.4 5.7662e-01 4808 1 1 1 1 61 HIS CE1 132.22 . 136.05 3.58 2.8469e-01 4808 1 1 1 1 61 HIS H 6.30 . 8.25 0.74 8.4104e-03 4808 1 1 1 1 61 HIS HA 2.60 S 4.62 0.51 7.4704e-05 4808 1 1 1 1 61 HIS HB2 1.14 S 3.12 0.43 4.1316e-06 4808 1 1 1 1 61 HIS HB3 1.14 S 3.11 0.45 1.1990e-05 4808 1 1 1 1 61 HIS HE1 0.81 M 8.08 0.57 2.9469e-37 4808 1 1 1 1 61 HIS N 116.85 . 119.44 4.52 5.6664e-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 4808 1 1 1 1 20 TRP CYS 0.91 4808 1 1 1 1 20 TRP HIS 0.06 4808 1 1 1 1 20 TRP TYR 0.01 4808 1 1 1 1 37 HIS CYS 0.48 4808 1 1 1 1 37 HIS HIS 0.39 4808 1 1 1 1 37 HIS TRP 0.11 4808 1 1 1 1 53 THR THR 0.98 4808 1 1 1 1 53 THR CYS 0.01 4808 1 1 1 1 61 HIS TYR 0.39 4808 1 1 1 1 61 HIS PHE 0.32 4808 1 1 1 1 61 HIS HIS 0.19 4808 1 1 1 1 61 HIS TRP 0.07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4808 _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 4808 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 4808 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4808 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4808 _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_