data_AVS_bmrb_pdb_report_5005 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5005 _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 4 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5005 1 1 1 1 24 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5005 1 1 1 1 41 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5005 1 1 1 1 80 PRO Anomalous Consistent Consistent Anomalous Suspicious Indeterminable . . 5005 1 1 1 1 85 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5005 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 5005 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 4 SER C 174.70 . 174.62 1.72 9.6290e-01 5005 1 1 1 1 4 SER CA 57.60 . 58.72 2.07 5.8846e-01 5005 1 1 1 1 4 SER CB 63.60 . 63.8 1.48 8.9251e-01 5005 1 1 1 1 4 SER H 8.33 . 8.28 0.59 9.3246e-01 5005 1 1 1 1 4 SER HA 3.95 . 4.48 0.4 1.8517e-01 5005 1 1 1 1 4 SER HB2 0.61 A 3.88 0.25 4.2844e-39 5005 1 1 1 1 4 SER HB3 0.61 A 3.85 0.27 3.5530e-33 5005 1 1 1 1 4 SER N 116.80 . 116.28 3.52 8.8256e-01 5005 1 1 1 1 24 GLN C 177.10 . 176.31 1.95 6.8538e-01 5005 1 1 1 1 24 GLN CA 58.50 . 56.57 2.14 3.6713e-01 5005 1 1 1 1 24 GLN CB 29.90 . 29.19 1.82 6.9646e-01 5005 1 1 1 1 24 GLN CG 34.50 . 33.76 1.11 5.0499e-01 5005 1 1 1 1 24 GLN H 8.28 . 8.22 0.59 9.1900e-01 5005 1 1 1 1 24 GLN HA 6.40 A 4.27 0.44 1.2925e-06 5005 1 1 1 1 24 GLN HB2 2.79 . 2.05 0.25 3.0764e-03 5005 1 1 1 1 24 GLN HB3 2.79 . 2.02 0.28 5.9595e-03 5005 1 1 1 1 24 GLN N 122.10 . 119.89 3.6 5.3929e-01 5005 1 1 1 1 41 LEU C 176.30 . 176.99 1.98 7.2748e-01 5005 1 1 1 1 41 LEU CA 54.20 . 55.62 2.13 5.0499e-01 5005 1 1 1 1 41 LEU CB 43.80 . 42.31 1.88 4.2804e-01 5005 1 1 1 1 41 LEU CG 26.80 . 26.78 1.1 9.8549e-01 5005 1 1 1 1 41 LEU H 9.60 . 8.23 0.65 3.5058e-02 5005 1 1 1 1 41 LEU HA 4.63 . 4.32 0.47 5.0953e-01 5005 1 1 1 1 41 LEU HB2 3.91 A 1.61 0.34 1.3358e-11 5005 1 1 1 1 41 LEU HB3 3.91 A 1.52 0.36 3.1606e-11 5005 1 1 1 1 41 LEU N 121.10 . 121.86 3.9 8.4549e-01 5005 1 1 1 1 80 PRO C 178.20 . 176.75 1.51 3.3692e-01 5005 1 1 1 1 80 PRO CA 68.80 S 63.33 1.52 3.1983e-04 5005 1 1 1 1 80 PRO CB 31.60 . 31.85 1.18 8.3221e-01 5005 1 1 1 1 80 PRO CG 28.00 . 27.17 1.09 4.4638e-01 5005 1 1 1 1 80 PRO CD 50.30 . 50.32 0.99 9.8388e-01 5005 1 1 1 1 80 PRO HA 5.79 S 4.4 0.33 2.5298e-05 5005 1 1 1 1 80 PRO HB2 5.18 A 2.08 0.35 8.2091e-19 5005 1 1 1 1 80 PRO HB3 5.18 A 2 0.36 1.0160e-18 5005 1 1 1 1 85 PRO C 179.30 . 176.75 1.51 9.1269e-02 5005 1 1 1 1 85 PRO CA 64.20 . 63.33 1.52 5.6707e-01 5005 1 1 1 1 85 PRO CB 31.50 . 31.85 1.18 7.6676e-01 5005 1 1 1 1 85 PRO CG 27.90 . 27.17 1.09 5.0303e-01 5005 1 1 1 1 85 PRO CD 49.70 . 50.32 0.99 5.3114e-01 5005 1 1 1 1 85 PRO HA 5.15 . 4.4 0.33 2.3043e-02 5005 1 1 1 1 85 PRO HB2 4.04 S 2.08 0.35 2.1435e-08 5005 1 1 1 1 85 PRO HB3 4.04 A 2 0.36 1.4560e-08 5005 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 4 SER SER 0.99 5005 1 1 1 1 24 GLN CYS 0.31 5005 1 1 1 1 24 GLN GLN 0.23 5005 1 1 1 1 24 GLN GLU 0.17 5005 1 1 1 1 24 GLN LYS 0.17 5005 1 1 1 1 24 GLN MET 0.07 5005 1 1 1 1 24 GLN ILE 0.02 5005 1 1 1 1 41 LEU LEU 0.4 5005 1 1 1 1 41 LEU ARG 0.3 5005 1 1 1 1 41 LEU CYS 0.15 5005 1 1 1 1 41 LEU GLY 0.12 5005 1 1 1 1 41 LEU LYS 0.01 5005 1 1 1 1 80 PRO CYS 0.85 5005 1 1 1 1 80 PRO PRO 0.13 5005 1 1 1 1 85 PRO PRO 0.8 5005 1 1 1 1 85 PRO CYS 0.19 5005 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5005 _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 5005 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5005 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5005 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5005 _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_