data_AVS_bmrb_pdb_report_19638 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19638 _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 19 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 19638 1 1 1 1 23 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 19638 1 1 1 1 23 HIS . . . . . . "HA > HB2" 0.9926 19638 1 1 1 1 34 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 19638 1 1 1 1 35 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD3 > HG2" 0.9928 19638 1 1 1 1 35 PRO . . . . . . "HD3 > HG3" 0.9953 19638 1 1 1 1 51 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 1.0000 19638 1 1 1 1 53 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 19638 1 1 1 1 73 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 19638 1 1 1 1 76 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 19638 1 1 1 1 76 PRO . . . . . . "HD3 > HG2" 0.9928 19638 1 1 1 1 80 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 19638 1 1 1 1 85 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 19638 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 19638 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 19 CYS H 8.047 . 8.39 0.67 6.0869e-01 19638 1 1 1 1 19 CYS HA 0.914 A 4.66 0.55 9.6984e-12 19638 1 1 1 1 19 CYS HB2 2.822 . 2.96 0.44 7.5380e-01 19638 1 1 1 1 19 CYS HB3 2.572 . 2.89 0.46 4.8937e-01 19638 1 1 1 1 23 HIS H 11.098 S 8.24 0.68 2.6347e-05 19638 1 1 1 1 23 HIS HA 8.844 S 4.61 0.43 7.0964e-23 19638 1 1 1 1 23 HIS HB2 15.552 A 3.1 0.36 0.0000e+00 19638 1 1 1 1 23 HIS HB3 8.365 S 3.04 0.38 1.2952e-44 19638 1 1 1 1 23 HIS HD1 10.107 . 8.68 2.62 5.8599e-01 19638 1 1 1 1 34 GLY H 7.705 . 8.33 0.65 3.3628e-01 19638 1 1 1 1 34 GLY HA2 -0.494 A 3.97 0.37 1.6193e-33 19638 1 1 1 1 34 GLY HA3 -3.07 A 3.9 0.37 3.6977e-79 19638 1 1 1 1 35 PRO HA 4.118 . 4.4 0.33 3.9280e-01 19638 1 1 1 1 35 PRO HB2 1.749 . 2.08 0.35 3.4429e-01 19638 1 1 1 1 35 PRO HB3 0.129 S 2 0.36 2.0229e-07 19638 1 1 1 1 35 PRO HG2 -0.71 A 1.93 0.31 1.6498e-17 19638 1 1 1 1 35 PRO HG3 0.013 S 1.9 0.33 1.0767e-08 19638 1 1 1 1 35 PRO HD3 -1.613 A 3.61 0.39 6.7064e-41 19638 1 1 1 1 51 TYR H 7.033 . 8.32 0.73 7.7898e-02 19638 1 1 1 1 51 TYR HA 3.845 . 4.63 0.56 1.6098e-01 19638 1 1 1 1 51 TYR HB2 1.526 S 2.91 0.37 1.8362e-04 19638 1 1 1 1 51 TYR HB3 0.692 S 2.84 0.39 3.6357e-08 19638 1 1 1 1 51 TYR HD1 6.248 . 6.93 0.3 2.3006e-02 19638 1 1 1 1 51 TYR HE1 3.686 A 6.7 0.23 3.1092e-39 19638 1 1 1 1 51 TYR HE2 5.115 S 6.71 0.23 4.0685e-12 19638 1 1 1 1 53 TYR H 7.905 . 8.32 0.73 5.6970e-01 19638 1 1 1 1 53 TYR HA 4.242 . 4.63 0.56 4.8840e-01 19638 1 1 1 1 53 TYR HB2 3.343 . 2.91 0.37 2.4189e-01 19638 1 1 1 1 53 TYR HB3 2.532 . 2.84 0.39 4.2968e-01 19638 1 1 1 1 53 TYR HD1 6.988 . 6.93 0.3 8.4670e-01 19638 1 1 1 1 53 TYR HD2 6.988 . 6.93 0.3 8.4670e-01 19638 1 1 1 1 53 TYR HE1 8.299 A 6.7 0.23 3.5970e-12 19638 1 1 1 1 53 TYR HE2 8.299 S 6.71 0.23 4.8913e-12 19638 1 1 1 1 73 LEU H 8.06 . 8.23 0.65 7.9368e-01 19638 1 1 1 1 73 LEU HA 3.356 . 4.32 0.47 4.0261e-02 19638 1 1 1 1 73 LEU HB2 1.051 . 1.61 0.34 1.0015e-01 19638 1 1 1 1 73 LEU HB3 0.231 S 1.52 0.36 3.4286e-04 19638 1 1 1 1 73 LEU HG 0.684 . 1.51 0.33 1.2314e-02 19638 1 1 1 1 73 LEU HD11 -3.045 A 0.75 0.28 7.5467e-42 19638 1 1 1 1 73 LEU HD12 -3.045 A 0.75 0.28 7.5467e-42 19638 1 1 1 1 73 LEU HD13 -3.045 A 0.75 0.28 7.5467e-42 19638 1 1 1 1 73 LEU HD21 -1.021 S 0.73 0.29 1.5610e-09 19638 1 1 1 1 73 LEU HD22 -1.021 S 0.73 0.29 1.5610e-09 19638 1 1 1 1 73 LEU HD23 -1.021 S 0.73 0.29 1.5610e-09 19638 1 1 1 1 76 PRO HA 5.961 S 4.4 0.33 2.2418e-06 19638 1 1 1 1 76 PRO HB2 5.381 A 2.08 0.35 4.0454e-21 19638 1 1 1 1 76 PRO HB3 4.997 A 2 0.36 8.4329e-17 19638 1 1 1 1 76 PRO HG2 4.542 A 1.93 0.31 3.5827e-17 19638 1 1 1 1 76 PRO HD2 3.923 . 3.65 0.35 4.3539e-01 19638 1 1 1 1 76 PRO HD3 2.772 . 3.61 0.39 3.1657e-02 19638 1 1 1 1 80 ILE H 9.542 . 8.28 0.68 6.3471e-02 19638 1 1 1 1 80 ILE HA 4.661 . 4.18 0.56 3.9038e-01 19638 1 1 1 1 80 ILE HB 3.386 S 1.78 0.29 3.0607e-08 19638 1 1 1 1 80 ILE HG12 1.498 . 1.28 0.4 5.8575e-01 19638 1 1 1 1 80 ILE HG13 3.212 A 1.19 0.41 8.1514e-07 19638 1 1 1 1 80 ILE HG21 1.152 . 0.77 0.27 1.5712e-01 19638 1 1 1 1 80 ILE HG22 1.152 . 0.77 0.27 1.5712e-01 19638 1 1 1 1 80 ILE HG23 1.152 . 0.77 0.27 1.5712e-01 19638 1 1 1 1 80 ILE HD11 1.867 S 0.68 0.29 4.2564e-05 19638 1 1 1 1 80 ILE HD12 1.867 S 0.68 0.29 4.2564e-05 19638 1 1 1 1 80 ILE HD13 1.867 S 0.68 0.29 4.2564e-05 19638 1 1 1 1 85 MET H 8.67 . 8.26 0.6 4.9440e-01 19638 1 1 1 1 85 MET HB2 -27.312 A 2.03 0.34 0.0000e+00 19638 1 1 1 1 85 MET HB3 -27.312 A 1.99 0.34 0.0000e+00 19638 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19638 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 19638 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19638 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19638 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19638 _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_