data_AVS_bmrb_pdb_report_6391 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6391 _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 6391 1 1 1 1 93 ILE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6391 1 1 1 1 98 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6391 1 1 1 1 100 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6391 1 1 1 1 124 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6391 1 1 1 1 137 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 6391 1 1 1 1 93 ILE C 174.24 . 175.82 1.95 4.1779e-01 6391 1 1 1 1 93 ILE CA 61.81 . 61.59 2.78 9.3692e-01 6391 1 1 1 1 93 ILE CB 37.93 . 38.58 2.09 7.5580e-01 6391 1 1 1 1 93 ILE CG1 27.94 . 27.65 2.32 9.0052e-01 6391 1 1 1 1 93 ILE CG2 16.37 . 17.36 1.6 5.3608e-01 6391 1 1 1 1 93 ILE CD1 14.40 . 13.41 1.91 6.0423e-01 6391 1 1 1 1 93 ILE H 9.03 . 8.26 0.71 2.7814e-01 6391 1 1 1 1 93 ILE HA 4.28 . 4.2 0.56 8.8640e-01 6391 1 1 1 1 93 ILE HB 1.52 . 1.8 0.31 3.6641e-01 6391 1 1 1 1 93 ILE HG2 0.52 . 0.8 0.29 3.3429e-01 6391 1 1 1 1 93 ILE HG12 0.51 . 1.3 0.4 4.8268e-02 6391 1 1 1 1 93 ILE HG13 0.99 . 1.24 0.4 5.3197e-01 6391 1 1 1 1 93 ILE HD1 0.49 . 0.7 0.3 4.8393e-01 6391 1 1 1 1 93 ILE N 135.28 M 121.6 4.72 3.7519e-03 6391 1 1 1 1 98 HIS C 172.88 . 175.19 2.14 2.8039e-01 6391 1 1 1 1 98 HIS CA 50.46 . 56.37 2.4 1.3797e-02 6391 1 1 1 1 98 HIS CB 33.96 . 29.95 2.15 6.2165e-02 6391 1 1 1 1 98 HIS CD2 116.04 . 119.84 3.3 2.4952e-01 6391 1 1 1 1 98 HIS CE1 141.63 M 136.05 3.58 1.1908e-01 6391 1 1 1 1 98 HIS H 9.30 . 8.25 0.74 1.5592e-01 6391 1 1 1 1 98 HIS HA 5.94 . 4.62 0.51 9.6469e-03 6391 1 1 1 1 98 HIS HB2 3.29 . 3.12 0.43 6.9259e-01 6391 1 1 1 1 98 HIS HB3 2.57 . 3.11 0.45 2.3014e-01 6391 1 1 1 1 98 HIS HD2 7.00 . 7.08 0.5 8.7288e-01 6391 1 1 1 1 98 HIS HE1 8.43 . 8.08 0.57 5.3919e-01 6391 1 1 1 1 98 HIS N 122.52 . 119.44 4.52 4.9561e-01 6391 1 1 1 1 100 ASP C 179.46 . 176.41 1.77 8.4859e-02 6391 1 1 1 1 100 ASP CA 54.03 . 54.52 2.1 8.1550e-01 6391 1 1 1 1 100 ASP CB 40.12 . 40.7 1.67 7.2836e-01 6391 1 1 1 1 100 ASP H 8.21 . 8.33 0.57 8.3326e-01 6391 1 1 1 1 100 ASP HA 4.56 . 4.61 0.31 8.7186e-01 6391 1 1 1 1 100 ASP HB2 0.81 M 2.74 0.29 2.8297e-11 6391 1 1 1 1 100 ASP HB3 3.16 . 2.7 0.29 1.1269e-01 6391 1 1 1 1 100 ASP N 124.23 . 120.73 4.2 4.0466e-01 6391 1 1 1 1 124 HIS C 180.11 M 175.19 2.14 2.1501e-02 6391 1 1 1 1 124 HIS CA 58.28 . 56.37 2.4 4.2613e-01 6391 1 1 1 1 124 HIS CB 27.42 . 29.95 2.15 2.3930e-01 6391 1 1 1 1 124 HIS H 6.94 . 8.25 0.74 7.6682e-02 6391 1 1 1 1 124 HIS HA 4.70 . 4.62 0.51 8.7535e-01 6391 1 1 1 1 124 HIS HB2 2.62 . 3.12 0.43 2.4491e-01 6391 1 1 1 1 124 HIS HB3 3.62 . 3.11 0.45 2.5707e-01 6391 1 1 1 1 124 HIS N 120.71 . 119.44 4.52 7.7873e-01 6391 1 1 1 1 137 VAL C 176.62 . 175.69 2.03 6.4686e-01 6391 1 1 1 1 137 VAL CA 64.16 . 62.48 3.04 5.8052e-01 6391 1 1 1 1 137 VAL CB 31.21 . 32.66 1.91 4.4776e-01 6391 1 1 1 1 137 VAL CG1 20.29 . 21.38 1.53 4.7621e-01 6391 1 1 1 1 137 VAL CG2 23.85 . 21.31 1.76 1.4897e-01 6391 1 1 1 1 137 VAL H 11.48 M 8.29 0.71 7.0241e-06 6391 1 1 1 1 137 VAL HA 4.57 . 4.16 0.57 4.7196e-01 6391 1 1 1 1 137 VAL HB 2.47 . 1.99 0.33 1.4579e-01 6391 1 1 1 1 137 VAL HG1 0.92 . 0.84 0.27 7.6700e-01 6391 1 1 1 1 137 VAL HG2 1.24 . 0.83 0.29 1.5742e-01 6391 1 1 1 1 137 VAL N 132.68 . 121.02 4.96 1.8733e-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 6391 1 1 1 1 93 ILE ILE 0.99 6391 1 1 1 1 98 HIS HIS 0.71 6391 1 1 1 1 98 HIS TRP 0.26 6391 1 1 1 1 98 HIS GLY 0.02 6391 1 1 1 1 100 ASP ASP 0.33 6391 1 1 1 1 100 ASP ASN 0.25 6391 1 1 1 1 100 ASP LEU 0.13 6391 1 1 1 1 100 ASP PHE 0.11 6391 1 1 1 1 100 ASP TYR 0.1 6391 1 1 1 1 100 ASP LYS 0.04 6391 1 1 1 1 124 HIS ARG 0.21 6391 1 1 1 1 124 HIS GLN 0.13 6391 1 1 1 1 124 HIS LYS 0.12 6391 1 1 1 1 124 HIS ILE 0.12 6391 1 1 1 1 124 HIS TRP 0.11 6391 1 1 1 1 124 HIS LEU 0.1 6391 1 1 1 1 124 HIS HIS 0.09 6391 1 1 1 1 124 HIS GLU 0.08 6391 1 1 1 1 137 VAL VAL 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6391 _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 6391 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 6391 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6391 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6391 _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_