data_AVS_bmrb_pdb_report_16221 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16221 _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 14 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16221 1 1 1 1 17 VAL Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9998 16221 1 1 1 1 30 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16221 1 1 1 1 36 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16221 1 1 1 1 56 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16221 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 14 ARG C 175.710 . 176.49 2.16 7.1802e-01 16221 1 1 1 1 14 ARG CA 56.082 . 56.95 2.41 7.1872e-01 16221 1 1 1 1 14 ARG CB 31.255 . 30.66 1.77 7.3675e-01 16221 1 1 1 1 14 ARG H 8.017 . 8.24 0.6 7.1014e-01 16221 1 1 1 1 14 ARG HA 7.822 A 4.27 0.44 6.8745e-16 16221 1 1 1 1 14 ARG N 120.242 . 120.61 3.9 9.2482e-01 16221 1 1 1 1 17 VAL C 175.388 . 175.69 2.03 8.8174e-01 16221 1 1 1 1 17 VAL CA 62.192 . 62.48 3.04 9.2452e-01 16221 1 1 1 1 17 VAL CB 32.725 . 32.66 1.91 9.7285e-01 16221 1 1 1 1 17 VAL H 8.102 . 8.29 0.71 7.9117e-01 16221 1 1 1 1 17 VAL HA 9.506 A 4.16 0.57 6.6635e-21 16221 1 1 1 1 17 VAL N 122.598 . 121.02 4.96 7.5037e-01 16221 1 1 1 1 30 CYS C 175.041 . 174.78 1.99 8.9565e-01 16221 1 1 1 1 30 CYS CA 53.994 . 57.43 3.41 3.1363e-01 16221 1 1 1 1 30 CYS CB 38.603 . 34.15 6.77 5.1070e-01 16221 1 1 1 1 30 CYS H 8.435 . 8.42 0.66 9.8187e-01 16221 1 1 1 1 30 CYS HA 1.216 A 4.73 0.57 7.0522e-10 16221 1 1 1 1 30 CYS N 117.325 . 119.95 4.79 5.8368e-01 16221 1 1 1 1 36 PHE C 181.659 A 175.49 2.13 3.7766e-03 16221 1 1 1 1 36 PHE CA 57.475 . 58.25 2.73 7.7650e-01 16221 1 1 1 1 36 PHE CB 42.083 . 39.95 2.04 2.9575e-01 16221 1 1 1 1 36 PHE H 9.546 . 8.42 0.74 1.2810e-01 16221 1 1 1 1 36 PHE HA 5.257 . 4.62 0.58 2.7208e-01 16221 1 1 1 1 36 PHE N 126.733 . 120.69 4.18 1.4826e-01 16221 1 1 1 1 56 CYS C 181.067 A 174.78 1.99 1.5815e-03 16221 1 1 1 1 56 CYS CA 45.718 A 57.43 3.41 5.9342e-04 16221 1 1 1 1 56 CYS CB 35.277 . 34.15 6.77 8.6779e-01 16221 1 1 1 1 56 CYS H 8.530 . 8.42 0.66 8.6763e-01 16221 1 1 1 1 56 CYS HA 3.703 . 4.73 0.57 7.1584e-02 16221 1 1 1 1 56 CYS N 110.366 . 119.95 4.79 4.5410e-02 16221 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 14 ARG ARG 0.14 16221 1 1 1 1 14 ARG MET 0.13 16221 1 1 1 1 14 ARG CYS 0.13 16221 1 1 1 1 14 ARG HIS 0.13 16221 1 1 1 1 14 ARG TRP 0.11 16221 1 1 1 1 14 ARG GLU 0.1 16221 1 1 1 1 14 ARG LYS 0.1 16221 1 1 1 1 14 ARG GLN 0.08 16221 1 1 1 1 14 ARG VAL 0.01 16221 1 1 1 1 17 VAL VAL 0.4 16221 1 1 1 1 17 VAL PRO 0.27 16221 1 1 1 1 17 VAL CYS 0.14 16221 1 1 1 1 17 VAL TRP 0.04 16221 1 1 1 1 17 VAL ILE 0.03 16221 1 1 1 1 17 VAL LYS 0.02 16221 1 1 1 1 17 VAL ARG 0.01 16221 1 1 1 1 17 VAL MET 0.01 16221 1 1 1 1 17 VAL GLU 0.01 16221 1 1 1 1 17 VAL GLN 0.01 16221 1 1 1 1 30 CYS ASN 0.36 16221 1 1 1 1 30 CYS CYS 0.18 16221 1 1 1 1 30 CYS ASP 0.16 16221 1 1 1 1 30 CYS TYR 0.11 16221 1 1 1 1 30 CYS PHE 0.09 16221 1 1 1 1 30 CYS LEU 0.03 16221 1 1 1 1 30 CYS GLU 0.02 16221 1 1 1 1 36 PHE LYS 0.22 16221 1 1 1 1 36 PHE LEU 0.17 16221 1 1 1 1 36 PHE ARG 0.15 16221 1 1 1 1 36 PHE PHE 0.13 16221 1 1 1 1 36 PHE CYS 0.12 16221 1 1 1 1 36 PHE TYR 0.1 16221 1 1 1 1 36 PHE ASP 0.06 16221 1 1 1 1 36 PHE ILE 0.01 16221 1 1 1 1 56 CYS GLY 0.99 16221 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16221 _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.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 16221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16221 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16221 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16221 _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_