data_AVS_bmrb_pdb_report_6688 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6688 _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 1 132 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 6688 1 1 1 1 176 ILE Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CG1 > CD1" 0.9935 6688 1 1 1 1 186 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 1.0000 6688 1 1 1 1 186 PRO . . . . . . "HA > HB3" 0.9996 6688 1 1 1 1 186 PRO . . . . . . "HA > HG2" 1.0000 6688 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 1 132 PRO C 176.7 . 176.75 1.51 9.7358e-01 6688 1 1 1 1 132 PRO CA 63.46 . 63.33 1.52 9.3184e-01 6688 1 1 1 1 132 PRO CB 31.89 . 31.85 1.18 9.7296e-01 6688 1 1 1 1 132 PRO CG 27.2 . 27.17 1.09 9.7804e-01 6688 1 1 1 1 132 PRO CD 51.57 . 50.32 0.99 2.0672e-01 6688 1 1 1 1 132 PRO HA 3.54 . 4.4 0.33 9.1590e-03 6688 1 1 1 1 132 PRO HB2 -0.45 A 2.08 0.35 4.8810e-13 6688 1 1 1 1 132 PRO HB3 1.55 . 2 0.36 2.1130e-01 6688 1 1 1 1 132 PRO HG2 0.27 S 1.93 0.31 8.5633e-08 6688 1 1 1 1 132 PRO HG3 1.21 . 1.9 0.33 3.6536e-02 6688 1 1 1 1 132 PRO HD2 2.05 S 3.65 0.35 4.8441e-06 6688 1 1 1 1 132 PRO HD3 3.03 . 3.61 0.39 1.3697e-01 6688 1 1 1 1 176 ILE C 175 . 175.85 1.92 6.5798e-01 6688 1 1 1 1 176 ILE CA 59.86 . 61.61 2.68 5.1377e-01 6688 1 1 1 1 176 ILE CB 39.23 . 38.63 2.02 7.6644e-01 6688 1 1 1 1 176 ILE CG1 8.767 A 27.71 1.68 1.7320e-29 6688 1 1 1 1 176 ILE CD1 25.018 S 13.43 1.67 3.9510e-12 6688 1 1 1 1 176 ILE H 8.68 . 8.28 0.68 5.5637e-01 6688 1 1 1 1 176 ILE HA 4.48 . 4.18 0.56 5.9216e-01 6688 1 1 1 1 176 ILE HB 1.07 . 1.78 0.29 1.4354e-02 6688 1 1 1 1 176 ILE HG12 -0.28 S 1.28 0.4 9.6193e-05 6688 1 1 1 1 176 ILE HG13 1.416 . 1.19 0.41 5.8148e-01 6688 1 1 1 1 176 ILE HG21 0.49 . 0.77 0.27 2.9972e-01 6688 1 1 1 1 176 ILE HG22 0.49 . 0.77 0.27 2.9972e-01 6688 1 1 1 1 176 ILE HG23 0.49 . 0.77 0.27 2.9972e-01 6688 1 1 1 1 176 ILE HD11 0.36 . 0.68 0.29 2.6983e-01 6688 1 1 1 1 176 ILE HD12 0.36 . 0.68 0.29 2.6983e-01 6688 1 1 1 1 176 ILE HD13 0.36 . 0.68 0.29 2.6983e-01 6688 1 1 1 1 176 ILE N 127.6 . 121.46 4.28 1.5141e-01 6688 1 1 1 1 186 PRO C 177.4 . 176.75 1.51 6.6686e-01 6688 1 1 1 1 186 PRO CA 62.52 . 63.33 1.52 5.9411e-01 6688 1 1 1 1 186 PRO CB 32.17 . 31.85 1.18 7.8625e-01 6688 1 1 1 1 186 PRO CG 28.87 . 27.17 1.09 1.1885e-01 6688 1 1 1 1 186 PRO CD 49.39 . 50.32 0.99 3.4753e-01 6688 1 1 1 1 186 PRO HA 1.4 A 4.4 0.33 9.8214e-20 6688 1 1 1 1 186 PRO HB2 2.44 . 2.08 0.35 3.0368e-01 6688 1 1 1 1 186 PRO HB3 2.04 . 2 0.36 9.1153e-01 6688 1 1 1 1 186 PRO HG2 2.02 . 1.93 0.31 7.7157e-01 6688 1 1 1 1 186 PRO HD2 3.44 . 3.65 0.35 5.4851e-01 6688 1 1 1 1 186 PRO HD3 3.39 . 3.61 0.39 5.7268e-01 6688 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 1 132 PRO PRO 0.72 6688 1 1 1 1 132 PRO CYS 0.26 6688 1 1 1 1 176 ILE CYS 0.99 6688 1 1 1 1 186 PRO PRO 0.5 6688 1 1 1 1 186 PRO CYS 0.49 6688 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6688 _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 6688 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6688 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6688 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6688 _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_