data_AVS_bmrb_pdb_report_4052 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4052 _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 4052 1 1 1 1 99 VAL Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4052 1 1 1 1 100 ASN Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 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 4052 1 1 1 1 99 VAL C 175.47 . 175.69 2.03 9.1370e-01 4052 1 1 1 1 99 VAL CA 64.47 . 62.48 3.04 5.1272e-01 4052 1 1 1 1 99 VAL CB 30.57 . 32.66 1.91 2.7385e-01 4052 1 1 1 1 99 VAL CG1 19.27 . 21.38 1.53 1.6787e-01 4052 1 1 1 1 99 VAL CG2 20.97 . 21.31 1.76 8.4682e-01 4052 1 1 1 1 99 VAL H 10.15 . 8.29 0.71 8.8002e-03 4052 1 1 1 1 99 VAL HA 3.74 . 4.16 0.57 4.6122e-01 4052 1 1 1 1 99 VAL HB 1.86 . 1.99 0.33 6.9363e-01 4052 1 1 1 1 99 VAL HG1 0.98 . 0.84 0.27 6.0410e-01 4052 1 1 1 1 99 VAL HG2 1.07 . 0.83 0.29 4.0791e-01 4052 1 1 1 1 99 VAL N 137.31 M 121.02 4.96 1.0225e-03 4052 1 1 1 1 100 ASN C 172.47 . 175.16 1.76 1.2641e-01 4052 1 1 1 1 100 ASN CA 55.57 . 53.43 1.94 2.6999e-01 4052 1 1 1 1 100 ASN CB 33.57 . 38.66 1.78 4.2424e-03 4052 1 1 1 1 100 ASN H 9.68 . 8.37 0.65 4.3864e-02 4052 1 1 1 1 100 ASN HA 4.06 . 4.7 0.39 1.0079e-01 4052 1 1 1 1 100 ASN HB2 2.74 . 2.8 0.34 8.5992e-01 4052 1 1 1 1 100 ASN HB3 2.9 . 2.78 0.34 7.2413e-01 4052 1 1 1 1 100 ASN HD21 9.52 M 7.27 0.52 1.5121e-05 4052 1 1 1 1 100 ASN HD22 6.57 . 7.2 0.52 2.2569e-01 4052 1 1 1 1 100 ASN N 109.91 . 119.13 4.42 3.6981e-02 4052 1 1 1 1 100 ASN ND2 121.81 S 112.83 2.6 5.5265e-04 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 4052 1 1 1 1 99 VAL VAL 0.99 4052 1 1 1 1 100 ASN MET 0.25 4052 1 1 1 1 100 ASN GLN 0.24 4052 1 1 1 1 100 ASN LYS 0.22 4052 1 1 1 1 100 ASN HIS 0.06 4052 1 1 1 1 100 ASN ARG 0.06 4052 1 1 1 1 100 ASN TRP 0.06 4052 1 1 1 1 100 ASN GLU 0.05 4052 1 1 1 1 100 ASN VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4052 _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 4052 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 4052 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4052 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4052 _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_