data_AVS_bmrb_pdb_report_6159 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6159 _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 6159 1 1 1 1 38 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6159 1 1 1 1 87 LEU Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6159 1 1 1 1 103 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6159 1 1 1 1 118 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 6159 1 1 1 1 38 TRP CA 58.536 . 57.71 2.65 7.5527e-01 6159 1 1 1 1 38 TRP CB 28.409 . 30.16 2.19 4.2398e-01 6159 1 1 1 1 38 TRP H 7.205 . 8.35 0.84 1.7285e-01 6159 1 1 1 1 38 TRP HA 3.952 . 4.74 0.55 1.5194e-01 6159 1 1 1 1 38 TRP HB2 1.510 S 3.22 0.36 2.0342e-06 6159 1 1 1 1 38 TRP HB3 0.770 M 3.18 0.36 2.1649e-11 6159 1 1 1 1 38 TRP HE1 8.192 S 10.13 0.53 2.5558e-04 6159 1 1 1 1 38 TRP N 113.853 . 121.87 4.58 8.0043e-02 6159 1 1 1 1 38 TRP NE1 125.941 . 129.48 2.56 1.6684e-01 6159 1 1 1 1 87 LEU CA 58.000 . 55.65 2.21 2.8762e-01 6159 1 1 1 1 87 LEU CB 42.166 . 42.37 1.86 9.1267e-01 6159 1 1 1 1 87 LEU CG 30.000 . 26.77 1.25 9.7662e-03 6159 1 1 1 1 87 LEU CD1 25.800 . 24.73 1.71 5.3149e-01 6159 1 1 1 1 87 LEU CD2 28.724 M 24.1 1.78 9.3836e-03 6159 1 1 1 1 87 LEU H 8.820 . 8.22 0.65 3.5597e-01 6159 1 1 1 1 87 LEU HA 4.150 . 4.32 0.47 7.1757e-01 6159 1 1 1 1 87 LEU HB2 1.961 . 1.63 0.34 3.3029e-01 6159 1 1 1 1 87 LEU HB3 1.504 . 1.57 0.36 8.5454e-01 6159 1 1 1 1 87 LEU HG 1.067 . 1.54 0.33 1.5176e-01 6159 1 1 1 1 87 LEU HD1 0.900 . 0.77 0.27 6.3017e-01 6159 1 1 1 1 87 LEU HD2 1.750 S 0.76 0.28 4.0667e-04 6159 1 1 1 1 87 LEU N 129.170 . 121.98 4.07 7.7298e-02 6159 1 1 1 1 103 VAL CA 59.500 . 62.48 3.04 3.2696e-01 6159 1 1 1 1 103 VAL CB 37.434 . 32.66 1.91 1.2438e-02 6159 1 1 1 1 103 VAL CG1 22.857 . 21.38 1.53 3.3436e-01 6159 1 1 1 1 103 VAL CG2 18.027 . 21.31 1.76 6.2134e-02 6159 1 1 1 1 103 VAL H 9.550 . 8.29 0.71 7.5956e-02 6159 1 1 1 1 103 VAL HA 6.236 M 4.16 0.57 2.7042e-04 6159 1 1 1 1 103 VAL HB 2.120 . 1.99 0.33 6.9363e-01 6159 1 1 1 1 103 VAL HG1 1.026 . 0.84 0.27 4.9089e-01 6159 1 1 1 1 103 VAL HG2 0.784 . 0.83 0.29 8.7397e-01 6159 1 1 1 1 103 VAL N 113.375 . 121.02 4.96 1.2324e-01 6159 1 1 1 1 118 MET CA 53.793 . 56.16 2.34 3.1176e-01 6159 1 1 1 1 118 MET CB 36.832 . 32.9 2.23 7.7862e-02 6159 1 1 1 1 118 MET CG 31.477 . 32.07 1.45 6.8256e-01 6159 1 1 1 1 118 MET CE 16.300 . 17.21 3.42 7.9018e-01 6159 1 1 1 1 118 MET H 10.002 . 8.26 0.6 3.6921e-03 6159 1 1 1 1 118 MET HA 5.427 . 4.39 0.46 2.4174e-02 6159 1 1 1 1 118 MET HB2 2.264 . 2.03 0.38 5.3803e-01 6159 1 1 1 1 118 MET HB3 1.529 . 2.01 0.36 1.8151e-01 6159 1 1 1 1 118 MET HG2 2.092 . 2.44 0.36 3.3371e-01 6159 1 1 1 1 118 MET HG3 1.791 . 2.41 0.4 1.2174e-01 6159 1 1 1 1 118 MET HE 1.450 . 1.86 0.47 3.8302e-01 6159 1 1 1 1 118 MET N 133.288 M 120.1 3.88 6.7640e-04 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 6159 1 1 1 1 38 TRP LYS 0.13 6159 1 1 1 1 38 TRP TRP 0.13 6159 1 1 1 1 38 TRP CYS 0.12 6159 1 1 1 1 38 TRP ARG 0.12 6159 1 1 1 1 38 TRP GLN 0.12 6159 1 1 1 1 38 TRP GLU 0.11 6159 1 1 1 1 38 TRP ILE 0.09 6159 1 1 1 1 38 TRP HIS 0.09 6159 1 1 1 1 38 TRP LEU 0.03 6159 1 1 1 1 38 TRP MET 0.01 6159 1 1 1 1 87 LEU CYS 0.35 6159 1 1 1 1 87 LEU ARG 0.33 6159 1 1 1 1 87 LEU LYS 0.29 6159 1 1 1 1 87 LEU GLY 0.01 6159 1 1 1 1 103 VAL CYS 0.72 6159 1 1 1 1 103 VAL ILE 0.25 6159 1 1 1 1 103 VAL VAL 0.01 6159 1 1 1 1 118 MET CYS 0.41 6159 1 1 1 1 118 MET MET 0.28 6159 1 1 1 1 118 MET ALA 0.28 6159 1 1 1 1 118 MET ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6159 _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 6159 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 6159 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6159 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6159 _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_