data_AVS_bmrb_pdb_report_4385 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4385 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 4385 1 1 1 1 35 PRO Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CA > CD" 0.9976 4385 1 1 1 1 69 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 4385 1 1 1 1 35 PRO C 175.8 . 176.7 1.69 5.9435e-01 4385 1 1 1 1 35 PRO CA 33.8 M 63.3 1.64 2.4279e-72 4385 1 1 1 1 35 PRO CG 27.3 . 27.14 1.18 8.9214e-01 4385 1 1 1 1 35 PRO CD 51.1 . 50.28 1.04 4.3043e-01 4385 1 1 1 1 35 PRO HA 4.71 . 4.41 0.36 4.0466e-01 4385 1 1 1 1 35 PRO HB2 2.07 . 2.05 0.39 9.5910e-01 4385 1 1 1 1 35 PRO HB3 1.97 . 2.05 0.39 8.3747e-01 4385 1 1 1 1 35 PRO HG2 2.21 . 1.93 0.36 4.3670e-01 4385 1 1 1 1 35 PRO HD2 4.12 . 3.64 0.36 1.8242e-01 4385 1 1 1 1 35 PRO HD3 4.05 . 3.63 0.4 2.9372e-01 4385 1 1 1 1 69 VAL C 173.5 . 175.69 2.03 2.8067e-01 4385 1 1 1 1 69 VAL CA 61.5 . 62.48 3.04 7.4717e-01 4385 1 1 1 1 69 VAL CB 41.3 M 32.66 1.91 6.0808e-06 4385 1 1 1 1 69 VAL CG1 21.0 . 21.38 1.53 8.0385e-01 4385 1 1 1 1 69 VAL CG2 20.6 . 21.31 1.76 6.8665e-01 4385 1 1 1 1 69 VAL H 8.49 . 8.29 0.71 7.7818e-01 4385 1 1 1 1 69 VAL HA 4.37 . 4.16 0.57 7.1256e-01 4385 1 1 1 1 69 VAL HB 2.06 . 1.99 0.33 8.3201e-01 4385 1 1 1 1 69 VAL HG1 0.88 . 0.84 0.27 8.8223e-01 4385 1 1 1 1 69 VAL HG2 0.88 . 0.83 0.29 8.6311e-01 4385 1 1 1 1 69 VAL N 127.8 . 121.02 4.96 1.7165e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 4385 1 1 1 1 35 PRO GLN 0.42 4385 1 1 1 1 35 PRO LYS 0.31 4385 1 1 1 1 35 PRO ARG 0.18 4385 1 1 1 1 35 PRO MET 0.03 4385 1 1 1 1 35 PRO GLU 0.03 4385 1 1 1 1 69 VAL ILE 0.47 4385 1 1 1 1 69 VAL GLY 0.29 4385 1 1 1 1 69 VAL LEU 0.19 4385 1 1 1 1 69 VAL VAL 0.02 4385 1 1 1 1 69 VAL ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4385 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 4385 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 4385 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4385 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4385 _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_