data_AVS_bmrb_pdb_report_17501 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17501 _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 20 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17501 1 1 1 1 44 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17501 1 1 1 1 48 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17501 1 1 1 1 115 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17501 1 1 1 1 123 GLU Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 17501 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 20 ASP CA 57.699 . 54.52 2.1 1.3007e-01 17501 1 1 1 1 20 ASP CB 41.258 . 40.7 1.67 7.3828e-01 17501 1 1 1 1 20 ASP H 7.372 . 8.33 0.57 9.2821e-02 17501 1 1 1 1 20 ASP HA 4.303 . 4.61 0.31 3.2202e-01 17501 1 1 1 1 20 ASP HB2 1.241 A 2.74 0.29 2.3539e-07 17501 1 1 1 1 20 ASP HB3 1.241 S 2.7 0.29 4.8784e-07 17501 1 1 1 1 20 ASP N 114.712 . 120.73 4.2 1.5190e-01 17501 1 1 1 1 44 ARG C 176.199 . 176.49 2.16 8.9283e-01 17501 1 1 1 1 44 ARG CA 59.404 . 56.95 2.41 3.0856e-01 17501 1 1 1 1 44 ARG CB 31.085 . 30.66 1.77 8.1024e-01 17501 1 1 1 1 44 ARG CG 25.029 . 27.31 1.65 1.6684e-01 17501 1 1 1 1 44 ARG CD 43.746 . 43.1 1.1 5.5702e-01 17501 1 1 1 1 44 ARG H 7.821 . 8.24 0.6 4.8497e-01 17501 1 1 1 1 44 ARG HA 3.024 . 4.27 0.44 4.6284e-03 17501 1 1 1 1 44 ARG HB2 0.921 . 1.79 0.28 1.9120e-03 17501 1 1 1 1 44 ARG HB3 1.320 . 1.78 0.28 1.0041e-01 17501 1 1 1 1 44 ARG HG2 0.232 S 1.58 0.27 5.9574e-07 17501 1 1 1 1 44 ARG HG3 -1.298 A 1.58 0.27 1.5785e-26 17501 1 1 1 1 44 ARG HD2 1.862 S 3.13 0.23 3.5268e-08 17501 1 1 1 1 44 ARG HD3 1.814 S 3.13 0.22 2.2066e-09 17501 1 1 1 1 44 ARG N 120.015 . 120.61 3.9 8.7874e-01 17501 1 1 1 1 48 TRP CA 58.190 . 57.71 2.65 8.5626e-01 17501 1 1 1 1 48 TRP CB 26.607 . 30.16 2.19 1.0472e-01 17501 1 1 1 1 48 TRP CD1 123.084 . 126.16 1.76 8.0511e-02 17501 1 1 1 1 48 TRP CZ2 111.680 . 114.19 1.09 2.1293e-02 17501 1 1 1 1 48 TRP CZ3 119.924 . 121.57 1.76 3.4967e-01 17501 1 1 1 1 48 TRP CH2 125.630 . 123.75 1.34 1.6062e-01 17501 1 1 1 1 48 TRP H 8.403 . 8.35 0.84 9.4969e-01 17501 1 1 1 1 48 TRP HA 4.223 . 4.74 0.55 3.4722e-01 17501 1 1 1 1 48 TRP HB2 1.457 S 3.22 0.36 9.7201e-07 17501 1 1 1 1 48 TRP HB3 2.241 . 3.18 0.36 9.0984e-03 17501 1 1 1 1 48 TRP HD1 5.631 A 7.16 0.34 6.8900e-06 17501 1 1 1 1 48 TRP HE1 9.352 . 10.13 0.53 1.4212e-01 17501 1 1 1 1 48 TRP HZ2 6.599 . 7.14 0.89 5.4328e-01 17501 1 1 1 1 48 TRP HZ3 5.492 . 6.68 1.02 2.4414e-01 17501 1 1 1 1 48 TRP HH2 6.445 . 6.82 0.94 6.8994e-01 17501 1 1 1 1 48 TRP N 120.640 . 121.87 4.58 7.8827e-01 17501 1 1 1 1 48 TRP NE1 126.229 . 129.48 2.56 2.0411e-01 17501 1 1 1 1 115 ARG C 178.534 . 176.49 2.16 3.4400e-01 17501 1 1 1 1 115 ARG CA 59.732 . 56.95 2.41 2.4835e-01 17501 1 1 1 1 115 ARG CB 29.570 . 30.66 1.77 5.3801e-01 17501 1 1 1 1 115 ARG CG 28.357 . 27.31 1.65 5.2572e-01 17501 1 1 1 1 115 ARG CD 43.803 . 43.1 1.1 5.2276e-01 17501 1 1 1 1 115 ARG H 7.991 . 8.24 0.6 6.7814e-01 17501 1 1 1 1 115 ARG HA 3.061 . 4.27 0.44 6.0010e-03 17501 1 1 1 1 115 ARG HB2 1.111 . 1.79 0.28 1.5308e-02 17501 1 1 1 1 115 ARG HB3 1.157 . 1.78 0.28 2.6081e-02 17501 1 1 1 1 115 ARG HG2 -0.842 A 1.58 0.27 2.9552e-19 17501 1 1 1 1 115 ARG HG3 1.017 . 1.58 0.27 3.7053e-02 17501 1 1 1 1 115 ARG HD2 2.667 . 3.13 0.23 4.4110e-02 17501 1 1 1 1 115 ARG HD3 2.558 . 3.13 0.22 9.3224e-03 17501 1 1 1 1 115 ARG HE 7.192 . 7.32 0.52 8.0556e-01 17501 1 1 1 1 115 ARG N 121.729 . 120.61 3.9 7.7417e-01 17501 1 1 1 1 115 ARG NE 85.408 . 89.8 12.83 7.3211e-01 17501 1 1 1 1 123 GLU CA 53.676 . 57.42 2.19 8.7342e-02 17501 1 1 1 1 123 GLU CB 32.171 . 30.07 1.84 2.5352e-01 17501 1 1 1 1 123 GLU CG 36.171 . 36.01 1.51 9.1509e-01 17501 1 1 1 1 123 GLU H 6.246 S 8.34 0.61 5.9741e-04 17501 1 1 1 1 123 GLU HA 5.533 . 4.26 0.43 3.0717e-03 17501 1 1 1 1 123 GLU HB2 2.360 . 2.04 0.22 1.4579e-01 17501 1 1 1 1 123 GLU HB3 2.404 . 2.04 0.23 1.1351e-01 17501 1 1 1 1 123 GLU HG2 2.268 . 2.31 0.21 8.4148e-01 17501 1 1 1 1 123 GLU HG3 2.268 . 2.31 0.21 8.4148e-01 17501 1 1 1 1 123 GLU N 106.670 A 120.68 3.68 1.4063e-04 17501 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 20 ASP LYS 0.19 17501 1 1 1 1 20 ASP PHE 0.19 17501 1 1 1 1 20 ASP TYR 0.15 17501 1 1 1 1 20 ASP CYS 0.14 17501 1 1 1 1 20 ASP LEU 0.13 17501 1 1 1 1 20 ASP ASP 0.07 17501 1 1 1 1 20 ASP ARG 0.05 17501 1 1 1 1 20 ASP ILE 0.04 17501 1 1 1 1 44 ARG CYS 0.44 17501 1 1 1 1 44 ARG ARG 0.29 17501 1 1 1 1 44 ARG GLY 0.15 17501 1 1 1 1 44 ARG LYS 0.1 17501 1 1 1 1 48 TRP CYS 0.93 17501 1 1 1 1 48 TRP TRP 0.05 17501 1 1 1 1 48 TRP HIS 0.01 17501 1 1 1 1 115 ARG ARG 0.39 17501 1 1 1 1 115 ARG CYS 0.38 17501 1 1 1 1 115 ARG GLY 0.17 17501 1 1 1 1 115 ARG LYS 0.03 17501 1 1 1 1 123 GLU CYS 0.45 17501 1 1 1 1 123 GLU MET 0.3 17501 1 1 1 1 123 GLU GLU 0.2 17501 1 1 1 1 123 GLU GLN 0.02 17501 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17501 _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 17501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17501 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17501 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17501 _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_