data_AVS_bmrb_pdb_report_11348 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11348 _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 35 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11348 1 1 1 1 75 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9995 11348 1 1 1 1 142 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11348 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 35 PHE C 171.525 . 175.49 2.13 6.2673e-02 11348 1 1 1 1 35 PHE CA 54.916 . 58.25 2.73 2.2199e-01 11348 1 1 1 1 35 PHE CB 38.709 . 39.95 2.04 5.4297e-01 11348 1 1 1 1 35 PHE CD1 132.492 . 131.38 1.38 4.2036e-01 11348 1 1 1 1 35 PHE CD2 132.492 . 131.33 1.48 4.3237e-01 11348 1 1 1 1 35 PHE CE1 131.543 . 130.48 1.29 4.0992e-01 11348 1 1 1 1 35 PHE CE2 131.543 . 130.6 0.97 3.3097e-01 11348 1 1 1 1 35 PHE H 7.835 . 8.42 0.74 4.2921e-01 11348 1 1 1 1 35 PHE HA 3.712 . 4.62 0.58 1.1746e-01 11348 1 1 1 1 35 PHE HB2 1.662 S 2.99 0.37 3.3171e-04 11348 1 1 1 1 35 PHE HB3 -0.192 A 2.97 0.38 8.7186e-17 11348 1 1 1 1 35 PHE HD1 6.376 . 6.91 0.82 5.1490e-01 11348 1 1 1 1 35 PHE HD2 6.376 . 6.89 0.86 5.5006e-01 11348 1 1 1 1 35 PHE HE1 7.311 . 6.95 0.82 6.5976e-01 11348 1 1 1 1 35 PHE HE2 7.311 . 6.94 0.86 6.6618e-01 11348 1 1 1 1 35 PHE N 117.453 . 120.69 4.18 4.3869e-01 11348 1 1 1 1 75 ASP C 176.414 . 176.41 1.77 9.9820e-01 11348 1 1 1 1 75 ASP CA 49.213 . 54.52 2.1 1.1499e-02 11348 1 1 1 1 75 ASP CB 42.209 . 40.7 1.67 3.6621e-01 11348 1 1 1 1 75 ASP H 6.927 . 8.33 0.57 1.3839e-02 11348 1 1 1 1 75 ASP HA 2.367 A 4.61 0.31 4.6387e-13 11348 1 1 1 1 75 ASP HB2 2.423 . 2.74 0.29 2.7435e-01 11348 1 1 1 1 75 ASP HB3 2.161 . 2.7 0.29 6.3081e-02 11348 1 1 1 1 75 ASP N 117.537 . 120.73 4.2 4.4711e-01 11348 1 1 1 1 142 ASP C 177.594 . 176.41 1.77 5.0354e-01 11348 1 1 1 1 142 ASP CA 53.773 . 54.52 2.1 7.2205e-01 11348 1 1 1 1 142 ASP CB 39.890 . 40.7 1.67 6.2765e-01 11348 1 1 1 1 142 ASP H 8.090 . 8.33 0.57 6.7372e-01 11348 1 1 1 1 142 ASP HA 2.989 S 4.61 0.31 1.7040e-07 11348 1 1 1 1 142 ASP HB2 1.062 A 2.74 0.29 7.1994e-09 11348 1 1 1 1 142 ASP HB3 1.926 . 2.7 0.29 7.6085e-03 11348 1 1 1 1 142 ASP N 127.032 . 120.73 4.2 1.3349e-01 11348 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 35 PHE CYS 0.37 11348 1 1 1 1 35 PHE PHE 0.35 11348 1 1 1 1 35 PHE TYR 0.26 11348 1 1 1 1 75 ASP GLY 0.23 11348 1 1 1 1 75 ASP ASP 0.22 11348 1 1 1 1 75 ASP CYS 0.22 11348 1 1 1 1 75 ASP LEU 0.11 11348 1 1 1 1 75 ASP ASN 0.1 11348 1 1 1 1 75 ASP ARG 0.03 11348 1 1 1 1 75 ASP LYS 0.02 11348 1 1 1 1 75 ASP PHE 0.01 11348 1 1 1 1 75 ASP TYR 0.01 11348 1 1 1 1 142 ASP ASP 0.28 11348 1 1 1 1 142 ASP ASN 0.26 11348 1 1 1 1 142 ASP CYS 0.13 11348 1 1 1 1 142 ASP LEU 0.09 11348 1 1 1 1 142 ASP PHE 0.08 11348 1 1 1 1 142 ASP TYR 0.08 11348 1 1 1 1 142 ASP LYS 0.02 11348 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11348 _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.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 11348 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11348 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11348 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11348 _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_