data_AVS_bmrb_pdb_report_17640 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17640 _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 47 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HG2" 1.0000 17640 1 1 1 1 47 GLN . . . . . . "HA > HG2" 1.0000 17640 1 1 1 1 152 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17640 1 1 1 1 163 LEU Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CB > CD1" 0.9993 17640 1 1 1 1 163 LEU . . . . . . "CB > CD2" 0.9996 17640 1 1 1 1 169 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17640 1 1 1 2 1 FMN UNSUPPORTED . . . . . . . 17640 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 47 GLN CA 57.9110 . 56.57 2.14 5.3090e-01 17640 1 1 1 1 47 GLN CB 27.5100 . 29.19 1.82 3.5597e-01 17640 1 1 1 1 47 GLN CG 33.5540 . 33.76 1.11 8.5277e-01 17640 1 1 1 1 47 GLN H 8.8990 . 8.22 0.59 2.4979e-01 17640 1 1 1 1 47 GLN HA 4.0330 . 4.27 0.44 5.9014e-01 17640 1 1 1 1 47 GLN HB2 2.2680 . 2.05 0.25 3.8321e-01 17640 1 1 1 1 47 GLN HB3 1.9350 . 2.02 0.28 7.6145e-01 17640 1 1 1 1 47 GLN HG2 33.5990 A 2.32 0.27 0.0000e+00 17640 1 1 1 1 47 GLN N 119.9460 . 119.89 3.6 9.8759e-01 17640 1 1 1 1 152 THR CA 62.2180 . 62.22 2.59 9.9938e-01 17640 1 1 1 1 152 THR CB 69.3530 . 69.73 1.63 8.1709e-01 17640 1 1 1 1 152 THR CG2 22.1850 . 21.55 1.11 5.6727e-01 17640 1 1 1 1 152 THR H 7.4020 . 8.24 0.62 1.7650e-01 17640 1 1 1 1 152 THR HA 4.3160 . 4.46 0.48 7.6418e-01 17640 1 1 1 1 152 THR HB 4.3550 . 4.17 0.33 5.7507e-01 17640 1 1 1 1 152 THR HG21 4.3570 A 1.14 0.23 1.8726e-44 17640 1 1 1 1 152 THR HG22 4.3570 A 1.14 0.23 1.8726e-44 17640 1 1 1 1 152 THR HG23 4.3570 A 1.14 0.23 1.8726e-44 17640 1 1 1 1 152 THR N 107.1960 . 115.42 4.75 8.3386e-02 17640 1 1 1 1 163 LEU CA 57.2680 . 55.62 2.13 4.3910e-01 17640 1 1 1 1 163 LEU CB 18.8750 A 42.31 1.88 1.1525e-35 17640 1 1 1 1 163 LEU CD1 26.6830 . 24.72 1.59 2.1698e-01 17640 1 1 1 1 163 LEU CD2 22.2310 . 24.05 1.7 2.8462e-01 17640 1 1 1 1 163 LEU H 7.6830 . 8.23 0.65 4.0005e-01 17640 1 1 1 1 163 LEU HA 4.1930 . 4.32 0.47 7.8700e-01 17640 1 1 1 1 163 LEU HB2 1.9620 . 1.61 0.34 3.0053e-01 17640 1 1 1 1 163 LEU HB3 1.4080 . 1.52 0.36 7.5572e-01 17640 1 1 1 1 163 LEU N 121.3380 . 121.86 3.9 8.9352e-01 17640 1 1 1 1 169 ARG CA 55.3540 . 56.77 2.31 5.3988e-01 17640 1 1 1 1 169 ARG CB 42.5800 A 30.7 1.83 8.4815e-11 17640 1 1 1 1 169 ARG H 8.5380 . 8.24 0.61 6.2518e-01 17640 1 1 1 1 169 ARG N 119.3280 . 120.8 3.68 6.8916e-01 17640 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 47 GLN CYS 0.34 17640 1 1 1 1 47 GLN GLN 0.25 17640 1 1 1 1 47 GLN LYS 0.18 17640 1 1 1 1 47 GLN ARG 0.15 17640 1 1 1 1 47 GLN GLU 0.02 17640 1 1 1 1 47 GLN MET 0.01 17640 1 1 1 1 47 GLN ILE 0.01 17640 1 1 1 1 152 THR THR 0.89 17640 1 1 1 1 152 THR CYS 0.1 17640 1 1 1 1 163 LEU CYS 0.83 17640 1 1 1 1 163 LEU ALA 0.15 17640 1 1 1 1 169 ARG LEU 0.35 17640 1 1 1 1 169 ARG ASP 0.19 17640 1 1 1 1 169 ARG LYS 0.19 17640 1 1 1 1 169 ARG PHE 0.09 17640 1 1 1 1 169 ARG TYR 0.06 17640 1 1 1 1 169 ARG CYS 0.05 17640 1 1 1 1 169 ARG ASN 0.01 17640 1 1 1 1 169 ARG GLY 0.01 17640 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17640 _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 17640 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17640 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17640 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17640 _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_