data_AVS_bmrb_pdb_report_6226 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6226 _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 6 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6226 1 1 1 1 33 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6226 1 1 1 1 35 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE21 > HA" 0.9988 6226 1 1 1 1 82 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6226 1 1 1 1 117 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6226 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 6 PHE C 174.4 . 175.49 2.13 6.0883e-01 6226 1 1 1 1 6 PHE CA 55.6 . 58.25 2.73 3.3170e-01 6226 1 1 1 1 6 PHE CB 42.2 . 39.95 2.04 2.7005e-01 6226 1 1 1 1 6 PHE CD1 134.2 A 131.38 1.38 4.1005e-02 6226 1 1 1 1 6 PHE CD2 134.2 . 131.33 1.48 5.2478e-02 6226 1 1 1 1 6 PHE CE1 130.0 . 130.48 1.29 7.0982e-01 6226 1 1 1 1 6 PHE CE2 130.0 . 130.6 0.97 5.3621e-01 6226 1 1 1 1 6 PHE CZ 127.7 . 129.11 1.68 4.0131e-01 6226 1 1 1 1 6 PHE H 9.27 . 8.42 0.74 2.5070e-01 6226 1 1 1 1 6 PHE HA 5.44 . 4.62 0.58 1.5742e-01 6226 1 1 1 1 6 PHE HB2 3.19 . 2.99 0.37 5.8882e-01 6226 1 1 1 1 6 PHE HB3 2.93 . 2.97 0.38 9.1617e-01 6226 1 1 1 1 6 PHE HD1 7.01 . 6.91 0.82 9.0294e-01 6226 1 1 1 1 6 PHE HD2 7.01 . 6.89 0.86 8.8903e-01 6226 1 1 1 1 6 PHE HE1 7.08 . 6.95 0.82 8.7403e-01 6226 1 1 1 1 6 PHE HE2 7.08 . 6.94 0.86 8.7068e-01 6226 1 1 1 1 6 PHE HZ 6.83 . 6.92 0.8 9.1043e-01 6226 1 1 1 1 6 PHE N 117.3 . 120.69 4.18 4.1736e-01 6226 1 1 1 1 33 TRP C 173.2 . 176.1 1.89 1.2493e-01 6226 1 1 1 1 33 TRP CA 56.5 . 57.71 2.65 6.4796e-01 6226 1 1 1 1 33 TRP CB 35.0 . 30.16 2.19 2.7102e-02 6226 1 1 1 1 33 TRP CD1 128.0 . 126.16 1.76 2.9581e-01 6226 1 1 1 1 33 TRP CE3 137.4 A 120.38 1.5 7.7044e-30 6226 1 1 1 1 33 TRP CZ2 114.4 . 114.19 1.09 8.4722e-01 6226 1 1 1 1 33 TRP CZ3 122.0 . 121.57 1.76 8.0698e-01 6226 1 1 1 1 33 TRP CH2 124.8 . 123.75 1.34 4.3329e-01 6226 1 1 1 1 33 TRP H 9.61 . 8.35 0.84 1.3361e-01 6226 1 1 1 1 33 TRP HA 4.59 . 4.74 0.55 7.8506e-01 6226 1 1 1 1 33 TRP HB2 2.97 . 3.22 0.36 4.8740e-01 6226 1 1 1 1 33 TRP HB3 2.97 . 3.18 0.36 5.5967e-01 6226 1 1 1 1 33 TRP HD1 7.27 . 7.16 0.34 7.4629e-01 6226 1 1 1 1 33 TRP HE1 10.33 . 10.13 0.53 7.0591e-01 6226 1 1 1 1 33 TRP HE3 8.07 . 7.17 1.03 3.8223e-01 6226 1 1 1 1 33 TRP HZ2 7.45 . 7.14 0.89 7.2760e-01 6226 1 1 1 1 33 TRP HZ3 6.95 . 6.68 1.02 7.9124e-01 6226 1 1 1 1 33 TRP HH2 7.19 . 6.82 0.94 6.9386e-01 6226 1 1 1 1 33 TRP N 123.1 . 121.87 4.58 7.8827e-01 6226 1 1 1 1 33 TRP NE1 128.6 . 129.48 2.56 7.3103e-01 6226 1 1 1 1 35 GLN C 175.7 . 176.39 1.96 7.2481e-01 6226 1 1 1 1 35 GLN CA 57.3 . 56.62 2.19 7.5618e-01 6226 1 1 1 1 35 GLN CB 29.6 . 29.1 1.97 7.9964e-01 6226 1 1 1 1 35 GLN CG 33.1 . 33.72 1.1 5.7300e-01 6226 1 1 1 1 35 GLN H 8.80 . 8.22 0.62 3.4954e-01 6226 1 1 1 1 35 GLN HA 4.21 . 4.28 0.44 8.7360e-01 6226 1 1 1 1 35 GLN HB2 1.99 . 2.05 0.28 8.3032e-01 6226 1 1 1 1 35 GLN HB3 1.66 . 2.04 0.29 1.9008e-01 6226 1 1 1 1 35 GLN HG2 1.88 . 2.32 0.29 1.2921e-01 6226 1 1 1 1 35 GLN HG3 1.88 . 2.32 0.29 1.2921e-01 6226 1 1 1 1 35 GLN HE21 3.39 A 7.17 0.46 2.0798e-16 6226 1 1 1 1 35 GLN HE22 7.07 . 7.07 0.49 1.0000e+00 6226 1 1 1 1 35 GLN N 123.3 . 119.92 4.01 3.9929e-01 6226 1 1 1 1 35 GLN NE2 107.3 . 111.81 2.2 4.0364e-02 6226 1 1 1 1 82 ARG C 173.6 . 176.49 2.16 1.8091e-01 6226 1 1 1 1 82 ARG CA 55.7 . 56.95 2.41 6.0399e-01 6226 1 1 1 1 82 ARG CB 31.4 . 30.66 1.77 6.7589e-01 6226 1 1 1 1 82 ARG CG 28.7 . 27.31 1.65 3.9955e-01 6226 1 1 1 1 82 ARG CD 45.2 . 43.1 1.1 5.6250e-02 6226 1 1 1 1 82 ARG CZ 159.3 . 159.01 0.87 7.3888e-01 6226 1 1 1 1 82 ARG H 7.53 . 8.24 0.6 2.3668e-01 6226 1 1 1 1 82 ARG HA 6.44 A 4.27 0.44 8.1468e-07 6226 1 1 1 1 82 ARG HB2 2.28 . 1.79 0.28 8.0118e-02 6226 1 1 1 1 82 ARG HB3 1.57 . 1.78 0.28 4.5325e-01 6226 1 1 1 1 82 ARG HG2 1.80 . 1.58 0.27 4.1518e-01 6226 1 1 1 1 82 ARG HG3 1.52 . 1.58 0.27 8.2414e-01 6226 1 1 1 1 82 ARG HD2 3.24 . 3.13 0.23 6.3246e-01 6226 1 1 1 1 82 ARG HD3 2.86 . 3.13 0.22 2.1972e-01 6226 1 1 1 1 82 ARG HE 8.38 . 7.32 0.52 4.1504e-02 6226 1 1 1 1 82 ARG N 118.1 . 120.61 3.9 5.1984e-01 6226 1 1 1 1 82 ARG NE 86.6 . 89.8 12.83 8.0304e-01 6226 1 1 1 1 117 TRP C 172.9 . 176.1 1.89 9.0432e-02 6226 1 1 1 1 117 TRP CA 55.6 . 57.71 2.65 4.2590e-01 6226 1 1 1 1 117 TRP CB 35.3 . 30.16 2.19 1.8924e-02 6226 1 1 1 1 117 TRP CD1 128.2 . 126.16 1.76 2.4642e-01 6226 1 1 1 1 117 TRP CE3 137.6 A 120.38 1.5 1.6628e-30 6226 1 1 1 1 117 TRP CZ2 114.5 . 114.19 1.09 7.7610e-01 6226 1 1 1 1 117 TRP CZ3 120.2 . 121.57 1.76 4.3633e-01 6226 1 1 1 1 117 TRP CH2 124.7 . 123.75 1.34 4.7835e-01 6226 1 1 1 1 117 TRP H 9.96 . 8.35 0.84 5.5280e-02 6226 1 1 1 1 117 TRP HA 4.78 . 4.74 0.55 9.4202e-01 6226 1 1 1 1 117 TRP HB2 3.22 . 3.22 0.36 1.0000e+00 6226 1 1 1 1 117 TRP HB3 2.85 . 3.18 0.36 3.5932e-01 6226 1 1 1 1 117 TRP HD1 7.47 . 7.16 0.34 3.6189e-01 6226 1 1 1 1 117 TRP HE1 10.34 . 10.13 0.53 6.9194e-01 6226 1 1 1 1 117 TRP HE3 7.99 . 7.17 1.03 4.2596e-01 6226 1 1 1 1 117 TRP HZ2 7.52 . 7.14 0.89 6.6940e-01 6226 1 1 1 1 117 TRP HZ3 7.22 . 6.68 1.02 5.9652e-01 6226 1 1 1 1 117 TRP HH2 7.27 . 6.82 0.94 6.3214e-01 6226 1 1 1 1 117 TRP N 127.8 . 121.87 4.58 1.9540e-01 6226 1 1 1 1 117 TRP NE1 129.6 . 129.48 2.56 9.6261e-01 6226 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 6 PHE CYS 0.77 6226 1 1 1 1 6 PHE PHE 0.16 6226 1 1 1 1 6 PHE GLY 0.05 6226 1 1 1 1 33 TRP CYS 0.73 6226 1 1 1 1 33 TRP TRP 0.25 6226 1 1 1 1 33 TRP HIS 0.01 6226 1 1 1 1 35 GLN CYS 0.25 6226 1 1 1 1 35 GLN LYS 0.24 6226 1 1 1 1 35 GLN GLN 0.24 6226 1 1 1 1 35 GLN MET 0.1 6226 1 1 1 1 35 GLN GLU 0.07 6226 1 1 1 1 35 GLN ARG 0.07 6226 1 1 1 1 82 ARG GLY 0.42 6226 1 1 1 1 82 ARG CYS 0.37 6226 1 1 1 1 82 ARG ARG 0.19 6226 1 1 1 1 117 TRP CYS 0.8 6226 1 1 1 1 117 TRP TRP 0.18 6226 1 1 1 1 117 TRP HIS 0.01 6226 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6226 _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 6226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6226 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6226 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6226 _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_