data_AVS_bmrb_pdb_report_16043 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16043 _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 62 PRO Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CB > CG" 0.9931 16043 1 1 1 1 71 PRO Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 16043 1 1 1 1 110 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16043 1 1 1 1 138 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16043 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 62 PRO CA 63.1260 . 63.3 1.64 9.1551e-01 16043 1 1 1 1 62 PRO CB 29.5940 . 31.81 1.54 1.5016e-01 16043 1 1 1 1 62 PRO CG 33.8140 A 27.14 1.18 1.5500e-08 16043 1 1 1 1 62 PRO HA 4.0380 . 4.41 0.36 3.0145e-01 16043 1 1 1 1 62 PRO HB2 1.9450 . 2.05 0.39 7.8775e-01 16043 1 1 1 1 62 PRO HB3 1.9870 . 2.05 0.39 8.7167e-01 16043 1 1 1 1 62 PRO HG2 2.2960 . 1.93 0.36 3.0931e-01 16043 1 1 1 1 71 PRO C 168.3520 A 176.7 1.69 7.8265e-07 16043 1 1 1 1 71 PRO CA 63.5610 . 63.3 1.64 8.7355e-01 16043 1 1 1 1 71 PRO CB 30.7230 . 31.81 1.54 4.8029e-01 16043 1 1 1 1 71 PRO HB2 1.9780 . 2.05 0.39 8.5353e-01 16043 1 1 1 1 110 GLN C 173.0720 . 176.39 1.96 9.0483e-02 16043 1 1 1 1 110 GLN CA 61.7510 A 56.62 2.19 1.9133e-02 16043 1 1 1 1 110 GLN CB 33.4040 . 29.1 1.97 2.8906e-02 16043 1 1 1 1 110 GLN CG 35.7640 . 33.72 1.1 6.3143e-02 16043 1 1 1 1 110 GLN H 8.8160 . 8.22 0.62 3.3641e-01 16043 1 1 1 1 110 GLN HA 4.5120 . 4.28 0.44 5.9800e-01 16043 1 1 1 1 110 GLN HB2 1.7140 . 2.05 0.28 2.3014e-01 16043 1 1 1 1 110 GLN HG2 2.2160 . 2.32 0.29 7.1988e-01 16043 1 1 1 1 110 GLN N 128.5310 . 119.92 4.01 3.1763e-02 16043 1 1 1 1 138 LEU C 174.6820 . 176.97 2.09 2.7363e-01 16043 1 1 1 1 138 LEU CA 58.1730 . 55.65 2.21 2.5361e-01 16043 1 1 1 1 138 LEU CB 39.6240 . 42.37 1.86 1.3985e-01 16043 1 1 1 1 138 LEU CG 26.4140 . 26.77 1.25 7.7580e-01 16043 1 1 1 1 138 LEU CD1 19.9160 . 24.73 1.71 4.8746e-03 16043 1 1 1 1 138 LEU CD2 24.8490 . 24.1 1.78 6.7391e-01 16043 1 1 1 1 138 LEU H 9.3050 . 8.22 0.65 9.5072e-02 16043 1 1 1 1 138 LEU HA 3.4280 . 4.32 0.47 5.7713e-02 16043 1 1 1 1 138 LEU HB2 1.8770 . 1.63 0.34 4.6755e-01 16043 1 1 1 1 138 LEU HG 0.3420 S 1.54 0.33 2.8309e-04 16043 1 1 1 1 138 LEU HD11 -1.2350 A 0.77 0.27 1.1199e-13 16043 1 1 1 1 138 LEU HD12 -1.2350 A 0.77 0.27 1.1199e-13 16043 1 1 1 1 138 LEU HD13 -1.2350 A 0.77 0.27 1.1199e-13 16043 1 1 1 1 138 LEU HD21 -1.0180 S 0.76 0.28 2.1531e-10 16043 1 1 1 1 138 LEU HD22 -1.0180 S 0.76 0.28 2.1531e-10 16043 1 1 1 1 138 LEU HD23 -1.0180 S 0.76 0.28 2.1531e-10 16043 1 1 1 1 138 LEU N 124.2710 . 121.98 4.07 5.7350e-01 16043 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 62 PRO CYS 0.53 16043 1 1 1 1 62 PRO ILE 0.21 16043 1 1 1 1 62 PRO LYS 0.08 16043 1 1 1 1 62 PRO GLN 0.06 16043 1 1 1 1 62 PRO GLU 0.06 16043 1 1 1 1 62 PRO ARG 0.01 16043 1 1 1 1 62 PRO MET 0.01 16043 1 1 1 1 71 PRO PRO 0.38 16043 1 1 1 1 71 PRO VAL 0.28 16043 1 1 1 1 71 PRO ILE 0.16 16043 1 1 1 1 71 PRO CYS 0.08 16043 1 1 1 1 71 PRO TRP 0.04 16043 1 1 1 1 71 PRO ARG 0.01 16043 1 1 1 1 110 GLN CYS 0.73 16043 1 1 1 1 110 GLN GLU 0.1 16043 1 1 1 1 110 GLN ILE 0.07 16043 1 1 1 1 110 GLN MET 0.06 16043 1 1 1 1 138 LEU CYS 0.89 16043 1 1 1 1 138 LEU ALA 0.05 16043 1 1 1 1 138 LEU LEU 0.05 16043 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16043 _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 16043 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16043 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16043 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16043 _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_