data_AVS_bmrb_pdb_report_5828 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5828 _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 . . 5828 1 1 1 1 30 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 5828 1 1 1 1 68 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5828 1 1 1 1 71 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5828 1 1 1 1 99 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 5828 1 1 1 1 99 LYS . . . . . . "HE2 > HG2" 0.9988 5828 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 5828 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 175.68 . 174.95 2.07 7.2435e-01 5828 1 1 1 1 17 CYS CA 58.16 . 58.3 3.33 9.6647e-01 5828 1 1 1 1 17 CYS CB 35.81 . 32.49 6.01 5.8067e-01 5828 1 1 1 1 17 CYS H 9.54 . 8.39 0.67 8.6086e-02 5828 1 1 1 1 17 CYS HA 5.93 . 4.66 0.55 2.0939e-02 5828 1 1 1 1 17 CYS HB2 7.03 A 2.96 0.44 2.2449e-20 5828 1 1 1 1 17 CYS HB3 2.06 . 2.89 0.46 7.1177e-02 5828 1 1 1 1 17 CYS N 113.99 . 120.17 4.64 1.8289e-01 5828 1 1 1 1 30 PRO C 177.13 . 176.75 1.51 8.0131e-01 5828 1 1 1 1 30 PRO CA 60.03 . 63.33 1.52 2.9927e-02 5828 1 1 1 1 30 PRO CB 30.19 . 31.85 1.18 1.5949e-01 5828 1 1 1 1 30 PRO CG 23.85 . 27.17 1.09 2.3201e-03 5828 1 1 1 1 30 PRO CD 51.58 . 50.32 0.99 2.0311e-01 5828 1 1 1 1 30 PRO HA 3.38 . 4.4 0.33 1.9954e-03 5828 1 1 1 1 30 PRO HB2 -0.14 S 2.08 0.35 2.2554e-10 5828 1 1 1 1 30 PRO HB3 1.33 . 2 0.36 6.2729e-02 5828 1 1 1 1 30 PRO HG2 -0.67 A 1.93 0.31 4.9829e-17 5828 1 1 1 1 30 PRO HD2 -1.13 A 3.65 0.35 1.8303e-42 5828 1 1 1 1 68 LEU C 176.67 . 176.99 1.98 8.7161e-01 5828 1 1 1 1 68 LEU CA 55.56 . 55.62 2.13 9.7753e-01 5828 1 1 1 1 68 LEU CB 40.91 . 42.31 1.88 4.5646e-01 5828 1 1 1 1 68 LEU CG 29.04 . 26.78 1.1 3.9923e-02 5828 1 1 1 1 68 LEU CD1 24.61 . 24.72 1.59 9.4484e-01 5828 1 1 1 1 68 LEU CD2 19.68 . 24.05 1.7 1.0153e-02 5828 1 1 1 1 68 LEU H 8.05 . 8.23 0.65 7.8184e-01 5828 1 1 1 1 68 LEU HA 2.56 S 4.32 0.47 1.8062e-04 5828 1 1 1 1 68 LEU HB2 0.96 . 1.61 0.34 5.5906e-02 5828 1 1 1 1 68 LEU HG -0.11 S 1.51 0.33 9.1500e-07 5828 1 1 1 1 68 LEU HD11 -0.66 S 0.75 0.28 4.7607e-07 5828 1 1 1 1 68 LEU HD12 -0.66 S 0.75 0.28 4.7607e-07 5828 1 1 1 1 68 LEU HD13 -0.66 S 0.75 0.28 4.7607e-07 5828 1 1 1 1 68 LEU HD21 -2.93 A 0.73 0.29 1.6239e-36 5828 1 1 1 1 68 LEU HD22 -2.93 A 0.73 0.29 1.6239e-36 5828 1 1 1 1 68 LEU HD23 -2.93 A 0.73 0.29 1.6239e-36 5828 1 1 1 1 68 LEU N 110.89 . 121.86 3.9 4.9109e-03 5828 1 1 1 1 71 PRO C 178.66 . 176.75 1.51 2.0591e-01 5828 1 1 1 1 71 PRO CA 67.93 . 63.33 1.52 2.4755e-03 5828 1 1 1 1 71 PRO CB 33.69 . 31.85 1.18 1.1892e-01 5828 1 1 1 1 71 PRO CG 27.36 . 27.17 1.09 8.6162e-01 5828 1 1 1 1 71 PRO CD 49.69 . 50.32 0.99 5.2454e-01 5828 1 1 1 1 71 PRO HA 5.35 . 4.4 0.33 3.9921e-03 5828 1 1 1 1 71 PRO HB2 5.17 A 2.08 0.35 1.0602e-18 5828 1 1 1 1 71 PRO HB3 4.94 A 2 0.36 3.1703e-16 5828 1 1 1 1 71 PRO HG2 2.02 . 1.93 0.31 7.7157e-01 5828 1 1 1 1 71 PRO HG3 3.16 S 1.9 0.33 1.3444e-04 5828 1 1 1 1 71 PRO HD2 3.84 . 3.65 0.35 5.8723e-01 5828 1 1 1 1 99 LYS C 176.85 . 176.64 2 9.1638e-01 5828 1 1 1 1 99 LYS CA 59.11 . 56.95 2.2 3.2619e-01 5828 1 1 1 1 99 LYS CB 32.05 . 32.79 1.78 6.7761e-01 5828 1 1 1 1 99 LYS CG 24.66 . 24.89 1.13 8.3871e-01 5828 1 1 1 1 99 LYS CD 29.01 . 28.96 1.08 9.6307e-01 5828 1 1 1 1 99 LYS CE 41.87 . 41.89 0.82 9.8054e-01 5828 1 1 1 1 99 LYS H 8.83 . 8.19 0.6 2.8612e-01 5828 1 1 1 1 99 LYS HA 2.51 S 4.27 0.44 6.3342e-05 5828 1 1 1 1 99 LYS HB2 1.45 . 1.78 0.25 1.8683e-01 5828 1 1 1 1 99 LYS HG2 1.10 . 1.37 0.26 2.9906e-01 5828 1 1 1 1 99 LYS HD2 0.22 S 1.61 0.22 2.6466e-10 5828 1 1 1 1 99 LYS HE2 0.72 A 2.92 0.19 5.2689e-31 5828 1 1 1 1 99 LYS N 123.78 . 121.05 3.77 4.6898e-01 5828 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 GLU 0.28 5828 1 1 1 1 17 CYS CYS 0.27 5828 1 1 1 1 17 CYS MET 0.09 5828 1 1 1 1 17 CYS TYR 0.08 5828 1 1 1 1 17 CYS LYS 0.06 5828 1 1 1 1 17 CYS ILE 0.05 5828 1 1 1 1 17 CYS GLN 0.04 5828 1 1 1 1 17 CYS PHE 0.04 5828 1 1 1 1 17 CYS VAL 0.02 5828 1 1 1 1 30 PRO CYS 0.97 5828 1 1 1 1 30 PRO ALA 0.02 5828 1 1 1 1 68 LEU CYS 0.54 5828 1 1 1 1 68 LEU ALA 0.39 5828 1 1 1 1 68 LEU LEU 0.03 5828 1 1 1 1 68 LEU ARG 0.01 5828 1 1 1 1 71 PRO CYS 0.65 5828 1 1 1 1 71 PRO PRO 0.32 5828 1 1 1 1 71 PRO GLY 0.02 5828 1 1 1 1 99 LYS CYS 0.45 5828 1 1 1 1 99 LYS LYS 0.44 5828 1 1 1 1 99 LYS ARG 0.09 5828 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5828 _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 5828 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5828 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5828 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5828 _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_