data_AVS_bmrb_pdb_report_25679 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25679 _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 28 SER Anomalous Indeterminable Suspicious Anomalous Anomalous Indeterminable "H > HB2" 1.0000 25679 1 1 1 1 30 TRP Anomalous Consistent Suspicious Anomalous Anomalous Indeterminable "HE1 > HD1" 0.9930 25679 1 1 1 1 30 TRP . . . . . . "C > CZ2" 1.0000 25679 1 1 1 1 33 PRO Anomalous Consistent Suspicious Anomalous Anomalous Indeterminable "CA > CG" 1.0000 25679 1 1 1 1 33 PRO . . . . . . "CA > CD" 0.9976 25679 1 1 1 1 33 PRO . . . . . . "CD > CG" 1.0000 25679 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 28 SER C 4.621 A 174.62 1.72 0.0000e+00 25679 1 1 1 1 28 SER H 3.492 S 8.28 0.59 4.8477e-16 25679 1 1 1 1 28 SER HB2 9.182 A 3.88 0.25 0.0000e+00 25679 1 1 1 1 30 TRP C 4.174 A 176.12 2.01 0.0000e+00 25679 1 1 1 1 30 TRP CA 2.966 A 57.66 2.58 0.0000e+00 25679 1 1 1 1 30 TRP CD2 7.177 A 127.57 1.55 0.0000e+00 25679 1 1 1 1 30 TRP CE3 7.849 A 120.43 1.79 0.0000e+00 25679 1 1 1 1 30 TRP CZ2 7.107 A 114.26 1.12 0.0000e+00 25679 1 1 1 1 30 TRP H 3.421 A 8.29 0.79 7.1248e-10 25679 1 1 1 1 30 TRP HD1 9.917 S 7.14 0.36 1.2204e-14 25679 1 1 1 1 30 TRP HE1 6.846 S 10.08 0.66 9.5837e-07 25679 1 1 1 1 30 TRP HE3 6.712 . 7.31 0.41 1.4469e-01 25679 1 1 1 1 30 TRP HZ2 7.972 . 7.28 0.33 3.5996e-02 25679 1 1 1 1 33 PRO C 3.566 A 176.75 1.51 0.0000e+00 25679 1 1 1 1 33 PRO CA 0.834 A 63.33 1.52 0.0000e+00 25679 1 1 1 1 33 PRO CG 2.436 A 27.17 1.09 0.0000e+00 25679 1 1 1 1 33 PRO CD 1.155 A 50.32 0.99 0.0000e+00 25679 1 1 1 1 33 PRO HB2 -0.061 S 2.08 0.35 9.5268e-10 25679 1 1 1 1 33 PRO HB3 -0.130 S 2 0.36 3.2853e-09 25679 1 1 1 1 33 PRO HG2 1.894 . 1.93 0.31 9.0755e-01 25679 1 1 1 1 33 PRO HD3 8.353 A 3.61 0.39 4.9812e-34 25679 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25679 _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 25679 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25679 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25679 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25679 _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_