data_AVS_bmrb_pdb_report_4878 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4878 _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 4878 1 1 1 1 35 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4878 1 1 1 1 56 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4878 1 1 1 1 70 TRP Anomalous Consistent Consistent Anomalous Consistent 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 4878 1 1 1 1 35 GLU CA 58.9 . 57.42 2.19 4.9917e-01 4878 1 1 1 1 35 GLU CB 29.8 . 30.07 1.84 8.8334e-01 4878 1 1 1 1 35 GLU CG 35.3 . 36.01 1.51 6.3821e-01 4878 1 1 1 1 35 GLU H 8.53 . 8.34 0.61 7.5544e-01 4878 1 1 1 1 35 GLU HA 3.02 . 4.26 0.43 3.9301e-03 4878 1 1 1 1 35 GLU HB2 1.28 S 2.04 0.22 5.5122e-04 4878 1 1 1 1 35 GLU HB3 1.19 S 2.04 0.23 2.1932e-04 4878 1 1 1 1 35 GLU HG2 1.14 S 2.31 0.21 2.5266e-08 4878 1 1 1 1 35 GLU HG3 1.01 M 2.31 0.21 5.9983e-10 4878 1 1 1 1 35 GLU N 122.8 . 120.68 3.68 5.6456e-01 4878 1 1 1 1 56 TRP CA 59.3 . 57.71 2.65 5.4851e-01 4878 1 1 1 1 56 TRP CB 27.3 . 30.16 2.19 1.9157e-01 4878 1 1 1 1 56 TRP CZ2 113.2 . 114.19 1.09 3.6374e-01 4878 1 1 1 1 56 TRP CZ3 121.7 . 121.57 1.76 9.4112e-01 4878 1 1 1 1 56 TRP CH2 123.8 . 123.75 1.34 9.7024e-01 4878 1 1 1 1 56 TRP H 9.16 . 8.35 0.84 3.3490e-01 4878 1 1 1 1 56 TRP HA 3.77 . 4.74 0.55 7.7793e-02 4878 1 1 1 1 56 TRP HB2 2.55 . 3.22 0.36 6.2729e-02 4878 1 1 1 1 56 TRP HB3 1.30 S 3.18 0.36 1.7679e-07 4878 1 1 1 1 56 TRP HD1 5.29 M 7.16 0.34 3.7979e-08 4878 1 1 1 1 56 TRP HE1 9.95 . 10.13 0.53 7.3414e-01 4878 1 1 1 1 56 TRP HZ2 7.03 . 7.14 0.89 9.0164e-01 4878 1 1 1 1 56 TRP HZ3 6.87 . 6.68 1.02 8.5223e-01 4878 1 1 1 1 56 TRP HH2 6.74 . 6.82 0.94 9.3218e-01 4878 1 1 1 1 56 TRP N 128.4 . 121.87 4.58 1.5394e-01 4878 1 1 1 1 56 TRP NE1 129.8 . 129.48 2.56 9.0052e-01 4878 1 1 1 1 70 TRP CA 59.5 . 57.71 2.65 4.9938e-01 4878 1 1 1 1 70 TRP CZ2 114.3 . 114.19 1.09 9.1962e-01 4878 1 1 1 1 70 TRP CZ3 121.7 . 121.57 1.76 9.4112e-01 4878 1 1 1 1 70 TRP CH2 124.0 . 123.75 1.34 8.5200e-01 4878 1 1 1 1 70 TRP H 9.02 . 8.35 0.84 4.2509e-01 4878 1 1 1 1 70 TRP HA 3.62 . 4.74 0.55 4.1714e-02 4878 1 1 1 1 70 TRP HB2 2.54 . 3.22 0.36 5.8907e-02 4878 1 1 1 1 70 TRP HB3 1.36 S 3.18 0.36 4.2914e-07 4878 1 1 1 1 70 TRP HD1 5.02 M 7.16 0.34 3.0915e-10 4878 1 1 1 1 70 TRP HE1 9.80 . 10.13 0.53 5.3352e-01 4878 1 1 1 1 70 TRP HZ2 6.96 . 7.14 0.89 8.3972e-01 4878 1 1 1 1 70 TRP HZ3 6.80 . 6.68 1.02 9.0635e-01 4878 1 1 1 1 70 TRP HH2 6.72 . 6.82 0.94 9.1528e-01 4878 1 1 1 1 70 TRP N 128.4 . 121.87 4.58 1.5394e-01 4878 1 1 1 1 70 TRP NE1 130.3 . 129.48 2.56 7.4873e-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 4878 1 1 1 1 35 GLU GLU 0.43 4878 1 1 1 1 35 GLU LYS 0.18 4878 1 1 1 1 35 GLU GLN 0.17 4878 1 1 1 1 35 GLU ILE 0.11 4878 1 1 1 1 35 GLU MET 0.08 4878 1 1 1 1 35 GLU ARG 0.01 4878 1 1 1 1 56 TRP TRP 0.99 4878 1 1 1 1 70 TRP TRP 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4878 _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 4878 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 4878 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4878 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4878 _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_