data_AVS_bmrb_pdb_report_11120 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11120 _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 39 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11120 1 1 1 1 39 TRP . . . . . . "HE1 > HZ3" 0.9924 11120 1 1 1 1 93 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11120 1 1 1 1 93 ARG . . . . . . "HD3 > HB3" 0.9958 11120 1 1 1 1 93 ARG . . . . . . "HD3 > HG2" 0.9974 11120 1 1 1 1 93 ARG . . . . . . "HD3 > HG3" 0.9982 11120 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 39 TRP C 172.367 . 176.1 1.89 4.8253e-02 11120 1 1 1 1 39 TRP CA 57.623 . 57.71 2.65 9.7381e-01 11120 1 1 1 1 39 TRP CB 30.274 . 30.16 2.19 9.5849e-01 11120 1 1 1 1 39 TRP CD1 125.044 . 126.16 1.76 5.2602e-01 11120 1 1 1 1 39 TRP CE3 120.060 . 120.38 1.5 8.3107e-01 11120 1 1 1 1 39 TRP CZ2 114.460 . 114.19 1.09 8.0436e-01 11120 1 1 1 1 39 TRP CZ3 120.072 . 121.57 1.76 3.9469e-01 11120 1 1 1 1 39 TRP CH2 122.466 . 123.75 1.34 3.3796e-01 11120 1 1 1 1 39 TRP H 7.947 . 8.35 0.84 6.3140e-01 11120 1 1 1 1 39 TRP HA 4.869 . 4.74 0.55 8.1456e-01 11120 1 1 1 1 39 TRP HB2 3.329 . 3.22 0.36 7.6206e-01 11120 1 1 1 1 39 TRP HB3 2.876 . 3.18 0.36 3.9842e-01 11120 1 1 1 1 39 TRP HD1 6.211 . 7.16 0.34 5.2517e-03 11120 1 1 1 1 39 TRP HE1 5.885 A 10.13 0.53 1.1524e-15 11120 1 1 1 1 39 TRP HE3 6.820 . 7.17 1.03 7.3400e-01 11120 1 1 1 1 39 TRP HZ2 6.895 . 7.14 0.89 7.8310e-01 11120 1 1 1 1 39 TRP HZ3 6.410 . 6.68 1.02 7.9124e-01 11120 1 1 1 1 39 TRP HH2 6.452 . 6.82 0.94 6.9544e-01 11120 1 1 1 1 39 TRP N 117.222 . 121.87 4.58 3.1018e-01 11120 1 1 1 1 39 TRP NE1 124.711 . 129.48 2.56 6.2478e-02 11120 1 1 1 1 93 ARG C 172.984 . 176.49 2.16 1.0456e-01 11120 1 1 1 1 93 ARG CA 55.274 . 56.95 2.41 4.8678e-01 11120 1 1 1 1 93 ARG CB 32.580 . 30.66 1.77 2.7803e-01 11120 1 1 1 1 93 ARG CG 23.041 . 27.31 1.65 9.6739e-03 11120 1 1 1 1 93 ARG CD 41.909 . 43.1 1.1 2.7893e-01 11120 1 1 1 1 93 ARG H 9.227 . 8.24 0.6 9.9970e-02 11120 1 1 1 1 93 ARG HA 4.421 . 4.27 0.44 7.3146e-01 11120 1 1 1 1 93 ARG HB2 1.431 . 1.79 0.28 1.9979e-01 11120 1 1 1 1 93 ARG HB3 0.783 S 1.78 0.28 3.6985e-04 11120 1 1 1 1 93 ARG HG2 0.778 . 1.58 0.27 2.9744e-03 11120 1 1 1 1 93 ARG HG3 0.689 S 1.58 0.27 9.6685e-04 11120 1 1 1 1 93 ARG HD2 1.837 S 3.13 0.23 1.8904e-08 11120 1 1 1 1 93 ARG HD3 0.420 A 3.13 0.22 7.2306e-35 11120 1 1 1 1 93 ARG N 116.074 . 120.61 3.9 2.4480e-01 11120 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 39 TRP TRP 0.99 11120 1 1 1 1 93 ARG LYS 0.84 11120 1 1 1 1 93 ARG ARG 0.06 11120 1 1 1 1 93 ARG ALA 0.06 11120 1 1 1 1 93 ARG GLY 0.02 11120 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11120 _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 11120 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11120 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11120 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11120 _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_