data_AVS_bmrb_pdb_report_5328 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5328 _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 5328 1 1 1 1 31 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5328 1 1 1 1 47 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5328 1 1 1 1 75 TYR 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 5328 1 1 1 1 31 ARG C 181.8 M 176.49 2.16 1.3958e-02 5328 1 1 1 1 31 ARG CA 59.1 . 56.95 2.41 3.7233e-01 5328 1 1 1 1 31 ARG CB 30.45 . 30.66 1.77 9.0556e-01 5328 1 1 1 1 31 ARG CD 43.4 . 43.1 1.1 7.8506e-01 5328 1 1 1 1 31 ARG H 8.103 . 8.24 0.6 8.1939e-01 5328 1 1 1 1 31 ARG HA 4.488 . 4.27 0.44 6.2028e-01 5328 1 1 1 1 31 ARG HB2 1.78 . 1.79 0.28 9.7151e-01 5328 1 1 1 1 31 ARG HB3 1.78 . 1.78 0.28 1.0000e+00 5328 1 1 1 1 31 ARG HG2 1.058 . 1.58 0.27 5.3195e-02 5328 1 1 1 1 31 ARG HG3 1.058 . 1.58 0.27 5.3195e-02 5328 1 1 1 1 31 ARG HD2 3.1 . 3.13 0.23 8.9622e-01 5328 1 1 1 1 31 ARG HD3 3.1 . 3.13 0.22 8.9153e-01 5328 1 1 1 1 31 ARG N 117.149 . 120.61 3.9 3.7484e-01 5328 1 1 1 1 47 TYR C 174.1 . 175.39 1.89 4.9490e-01 5328 1 1 1 1 47 TYR CA 57 . 58.02 2.64 6.9923e-01 5328 1 1 1 1 47 TYR CB 44.8 . 39.16 2.23 1.1434e-02 5328 1 1 1 1 47 TYR CG 117.7 M 129.29 1.21 9.8453e-22 5328 1 1 1 1 47 TYR CD1 133.6 . 132.54 1.35 4.3235e-01 5328 1 1 1 1 47 TYR CD2 133.6 . 132.26 1.99 5.0071e-01 5328 1 1 1 1 47 TYR CE1 118 . 117.81 2.09 9.2757e-01 5328 1 1 1 1 47 TYR CE2 118 . 117.91 2.6 9.7239e-01 5328 1 1 1 1 47 TYR H 6.8 . 8.37 0.75 3.6319e-02 5328 1 1 1 1 47 TYR HA 4.765 . 4.63 0.56 8.0950e-01 5328 1 1 1 1 47 TYR HB2 2.06 . 2.91 0.37 2.1602e-02 5328 1 1 1 1 47 TYR HB3 2.46 . 2.91 0.37 2.2390e-01 5328 1 1 1 1 47 TYR HD1 6.256 . 6.87 0.65 3.4486e-01 5328 1 1 1 1 47 TYR HD2 6.256 . 6.86 0.68 3.7441e-01 5328 1 1 1 1 47 TYR HE1 6.54 . 6.64 0.58 8.6311e-01 5328 1 1 1 1 47 TYR HE2 6.54 . 6.63 0.61 8.8271e-01 5328 1 1 1 1 47 TYR N 110.648 . 120.79 4.69 3.0582e-02 5328 1 1 1 1 75 TYR C 179.1 . 175.39 1.89 4.9651e-02 5328 1 1 1 1 75 TYR CA 61.4 . 58.02 2.64 2.0044e-01 5328 1 1 1 1 75 TYR CB 36.1 . 39.16 2.23 1.7000e-01 5328 1 1 1 1 75 TYR CG 119.5 M 129.29 1.21 5.9221e-16 5328 1 1 1 1 75 TYR CD1 132 . 132.54 1.35 6.8916e-01 5328 1 1 1 1 75 TYR CD2 132 . 132.26 1.99 8.9605e-01 5328 1 1 1 1 75 TYR CE1 119.2 . 117.81 2.09 5.0600e-01 5328 1 1 1 1 75 TYR CE2 119.2 . 117.91 2.6 6.1979e-01 5328 1 1 1 1 75 TYR H 7.844 . 8.37 0.75 4.8310e-01 5328 1 1 1 1 75 TYR HA 4.17 . 4.63 0.56 4.1140e-01 5328 1 1 1 1 75 TYR HB2 3 . 2.91 0.37 8.0782e-01 5328 1 1 1 1 75 TYR HB3 3 . 2.91 0.37 8.0782e-01 5328 1 1 1 1 75 TYR HD1 6.917 . 6.87 0.65 9.4236e-01 5328 1 1 1 1 75 TYR HD2 6.917 . 6.86 0.68 9.3320e-01 5328 1 1 1 1 75 TYR HE1 6.525 . 6.64 0.58 8.4283e-01 5328 1 1 1 1 75 TYR HE2 6.525 . 6.63 0.61 8.6333e-01 5328 1 1 1 1 75 TYR N 117.995 . 120.79 4.69 5.5121e-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 5328 1 1 1 1 31 ARG ARG 0.67 5328 1 1 1 1 31 ARG GLY 0.14 5328 1 1 1 1 31 ARG LYS 0.12 5328 1 1 1 1 31 ARG ILE 0.04 5328 1 1 1 1 47 TYR GLY 0.99 5328 1 1 1 1 75 TYR GLY 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5328 _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 5328 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 5328 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5328 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5328 _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_