data_AVS_bmrb_pdb_report_17144 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17144 _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 17 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17144 1 1 1 1 31 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17144 1 1 1 1 40 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17144 1 1 1 1 67 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17144 1 1 1 1 70 PRO Anomalous Consistent Suspicious Anomalous Suspicious Indeterminable "HD2 > HG3" 0.9949 17144 1 1 1 1 70 PRO . . . . . . "HD3 > HG3" 0.9953 17144 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 17144 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 17 CYS C 176.1 . 174.95 2.07 5.7851e-01 17144 1 1 1 1 17 CYS CA 59.5 . 58.3 3.33 7.1858e-01 17144 1 1 1 1 17 CYS CB 36.8 . 32.49 6.01 4.7329e-01 17144 1 1 1 1 17 CYS H 9.48 . 8.39 0.67 1.0377e-01 17144 1 1 1 1 17 CYS HA 6.60 A 4.66 0.55 4.1986e-04 17144 1 1 1 1 17 CYS HB2 3.56 . 2.96 0.44 1.7268e-01 17144 1 1 1 1 17 CYS HB3 9.24 A 2.89 0.46 2.3993e-43 17144 1 1 1 1 17 CYS N 111.5 . 120.17 4.64 6.1688e-02 17144 1 1 1 1 31 LEU C 175.3 . 176.99 1.98 3.9336e-01 17144 1 1 1 1 31 LEU CA 53.5 . 55.62 2.13 3.1959e-01 17144 1 1 1 1 31 LEU CB 42.0 . 42.31 1.88 8.6903e-01 17144 1 1 1 1 31 LEU CG 27.6 . 26.78 1.1 4.5600e-01 17144 1 1 1 1 31 LEU CD1 20.6 . 24.72 1.59 9.5643e-03 17144 1 1 1 1 31 LEU CD2 25.6 . 24.05 1.7 3.6189e-01 17144 1 1 1 1 31 LEU H 9.53 . 8.23 0.65 4.5500e-02 17144 1 1 1 1 31 LEU HA 4.97 . 4.32 0.47 1.6667e-01 17144 1 1 1 1 31 LEU HB2 1.75 . 1.61 0.34 6.8051e-01 17144 1 1 1 1 31 LEU HB3 1.93 . 1.52 0.36 2.5475e-01 17144 1 1 1 1 31 LEU HG 4.35 A 1.51 0.33 7.5614e-18 17144 1 1 1 1 31 LEU HD11 0.63 . 0.75 0.28 6.6823e-01 17144 1 1 1 1 31 LEU HD12 0.63 . 0.75 0.28 6.6823e-01 17144 1 1 1 1 31 LEU HD13 0.63 . 0.75 0.28 6.6823e-01 17144 1 1 1 1 31 LEU HD21 -0.28 S 0.73 0.29 4.9628e-04 17144 1 1 1 1 31 LEU HD22 -0.28 S 0.73 0.29 4.9628e-04 17144 1 1 1 1 31 LEU HD23 -0.28 S 0.73 0.29 4.9628e-04 17144 1 1 1 1 31 LEU N 125.5 . 121.86 3.9 3.5065e-01 17144 1 1 1 1 40 ALA C 175.5 . 177.74 2.13 2.9296e-01 17144 1 1 1 1 40 ALA CA 50.6 . 53.14 1.98 1.9955e-01 17144 1 1 1 1 40 ALA CB 17.1 . 19.01 1.83 2.9662e-01 17144 1 1 1 1 40 ALA H 9.84 . 8.2 0.6 6.2697e-03 17144 1 1 1 1 40 ALA HA 0.67 A 4.26 0.44 3.3756e-16 17144 1 1 1 1 40 ALA HB1 0.56 . 1.35 0.26 2.3779e-03 17144 1 1 1 1 40 ALA HB2 0.56 . 1.35 0.26 2.3779e-03 17144 1 1 1 1 40 ALA HB3 0.56 . 1.35 0.26 2.3779e-03 17144 1 1 1 1 40 ALA N 120.9 . 123.23 3.54 5.1041e-01 17144 1 1 1 1 67 LEU C 178.2 . 176.99 1.98 5.4113e-01 17144 1 1 1 1 67 LEU CA 56.3 . 55.62 2.13 7.4954e-01 17144 1 1 1 1 67 LEU CB 40.4 . 42.31 1.88 3.0965e-01 17144 1 1 1 1 67 LEU CG 25.8 . 26.78 1.1 3.7298e-01 17144 1 1 1 1 67 LEU CD1 24.1 . 24.72 1.59 6.9658e-01 17144 1 1 1 1 67 LEU CD2 20.7 . 24.05 1.7 4.8771e-02 17144 1 1 1 1 67 LEU H 8.34 . 8.23 0.65 8.6562e-01 17144 1 1 1 1 67 LEU HA 3.54 . 4.32 0.47 9.7000e-02 17144 1 1 1 1 67 LEU HB2 0.28 S 1.61 0.34 9.1624e-05 17144 1 1 1 1 67 LEU HB3 1.24 . 1.52 0.36 4.3670e-01 17144 1 1 1 1 67 LEU HG 0.91 . 1.51 0.33 6.9037e-02 17144 1 1 1 1 67 LEU HD11 -0.81 S 0.75 0.28 2.5266e-08 17144 1 1 1 1 67 LEU HD12 -0.81 S 0.75 0.28 2.5266e-08 17144 1 1 1 1 67 LEU HD13 -0.81 S 0.75 0.28 2.5266e-08 17144 1 1 1 1 67 LEU HD21 -2.36 A 0.73 0.29 1.6494e-26 17144 1 1 1 1 67 LEU HD22 -2.36 A 0.73 0.29 1.6494e-26 17144 1 1 1 1 67 LEU HD23 -2.36 A 0.73 0.29 1.6494e-26 17144 1 1 1 1 67 LEU N 112.4 . 121.86 3.9 1.5281e-02 17144 1 1 1 1 70 PRO C 178.6 . 176.75 1.51 2.2051e-01 17144 1 1 1 1 70 PRO CA 68.5 S 63.33 1.52 6.7062e-04 17144 1 1 1 1 70 PRO CB 34.5 . 31.85 1.18 2.4719e-02 17144 1 1 1 1 70 PRO CG 29.0 . 27.17 1.09 9.3172e-02 17144 1 1 1 1 70 PRO CD 50.8 . 50.32 0.99 6.2778e-01 17144 1 1 1 1 70 PRO HA 5.84 S 4.4 0.33 1.2792e-05 17144 1 1 1 1 70 PRO HB2 5.63 A 2.08 0.35 3.5652e-24 17144 1 1 1 1 70 PRO HB3 4.62 A 2 0.36 3.3936e-13 17144 1 1 1 1 70 PRO HG2 4.38 S 1.93 0.31 2.7178e-15 17144 1 1 1 1 70 PRO HG3 4.92 A 1.9 0.33 5.6141e-20 17144 1 1 1 1 70 PRO HD2 4.48 . 3.65 0.35 1.7719e-02 17144 1 1 1 1 70 PRO HD3 4.77 . 3.61 0.39 2.9360e-03 17144 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 17 CYS CYS 0.27 17144 1 1 1 1 17 CYS GLU 0.18 17144 1 1 1 1 17 CYS ILE 0.18 17144 1 1 1 1 17 CYS TYR 0.16 17144 1 1 1 1 17 CYS PHE 0.1 17144 1 1 1 1 17 CYS MET 0.02 17144 1 1 1 1 17 CYS VAL 0.01 17144 1 1 1 1 17 CYS LYS 0.01 17144 1 1 1 1 31 LEU ALA 0.6 17144 1 1 1 1 31 LEU CYS 0.22 17144 1 1 1 1 31 LEU LEU 0.09 17144 1 1 1 1 31 LEU ARG 0.06 17144 1 1 1 1 31 LEU GLY 0.01 17144 1 1 1 1 40 ALA ALA 0.83 17144 1 1 1 1 40 ALA MET 0.15 17144 1 1 1 1 67 LEU CYS 0.47 17144 1 1 1 1 67 LEU LEU 0.32 17144 1 1 1 1 67 LEU ALA 0.19 17144 1 1 1 1 70 PRO CYS 0.99 17144 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17144 _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 17144 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17144 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17144 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17144 _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_