data_AVS_bmrb_pdb_report_7114 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7114 _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 7114 1 1 1 1 44 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7114 1 1 1 1 229 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HG2" 1.0000 7114 1 1 1 1 229 PRO . . . . . . "HA > HG3" 1.0000 7114 1 1 1 1 281 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7114 1 1 1 1 340 TRP 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 7114 1 1 1 1 44 GLU C 178.45 . 176.93 2.11 4.7129e-01 7114 1 1 1 1 44 GLU CA 57.15 . 57.42 2.19 9.0188e-01 7114 1 1 1 1 44 GLU CB 25.02 . 30.07 1.84 6.0591e-03 7114 1 1 1 1 44 GLU H 10.49 S 8.34 0.61 4.2414e-04 7114 1 1 1 1 44 GLU HA 3.88 . 4.26 0.43 3.7685e-01 7114 1 1 1 1 44 GLU HB2 -0.22 M 2.04 0.22 9.3523e-25 7114 1 1 1 1 44 GLU HB3 0.83 S 2.04 0.23 1.4338e-07 7114 1 1 1 1 44 GLU N 123.98 . 120.68 3.68 3.6986e-01 7114 1 1 1 1 229 PRO C 176.23 . 176.7 1.69 7.8093e-01 7114 1 1 1 1 229 PRO CA 62.63 . 63.3 1.64 6.8288e-01 7114 1 1 1 1 229 PRO CB 30.13 . 31.81 1.54 2.7531e-01 7114 1 1 1 1 229 PRO CG 27.73 . 27.14 1.18 6.1707e-01 7114 1 1 1 1 229 PRO CD 48.49 . 50.28 1.04 8.5223e-02 7114 1 1 1 1 229 PRO HA 1.23 M 4.41 0.36 1.0160e-18 7114 1 1 1 1 229 PRO HB2 1.21 . 2.05 0.39 3.1252e-02 7114 1 1 1 1 229 PRO HB3 0.61 S 2.05 0.39 2.2223e-04 7114 1 1 1 1 229 PRO HG2 1.60 . 1.93 0.36 3.5932e-01 7114 1 1 1 1 229 PRO HG3 1.98 . 1.92 0.37 8.7118e-01 7114 1 1 1 1 229 PRO HD2 2.93 . 3.64 0.36 4.8584e-02 7114 1 1 1 1 229 PRO HD3 3.27 . 3.63 0.4 3.6812e-01 7114 1 1 1 1 281 GLU C 176.91 . 176.93 2.11 9.9244e-01 7114 1 1 1 1 281 GLU CA 59.54 . 57.42 2.19 3.3303e-01 7114 1 1 1 1 281 GLU CB 29.83 . 30.07 1.84 8.9622e-01 7114 1 1 1 1 281 GLU CG 36.02 . 36.01 1.51 9.9472e-01 7114 1 1 1 1 281 GLU H 8.43 . 8.34 0.61 8.8271e-01 7114 1 1 1 1 281 GLU HA 3.72 . 4.26 0.43 2.0918e-01 7114 1 1 1 1 281 GLU HB2 1.54 . 2.04 0.22 2.3043e-02 7114 1 1 1 1 281 GLU HG2 2.06 . 2.31 0.21 2.3386e-01 7114 1 1 1 1 281 GLU HG3 0.97 M 2.31 0.21 1.7599e-10 7114 1 1 1 1 281 GLU N 112.80 . 120.68 3.68 3.2250e-02 7114 1 1 1 1 340 TRP C 178.80 . 176.1 1.89 1.5313e-01 7114 1 1 1 1 340 TRP CA 59.99 . 57.71 2.65 3.8958e-01 7114 1 1 1 1 340 TRP CB 30.60 . 30.16 2.19 8.4077e-01 7114 1 1 1 1 340 TRP CD1 130.87 M 126.16 1.76 7.4476e-03 7114 1 1 1 1 340 TRP CE3 120.22 . 120.38 1.5 9.1505e-01 7114 1 1 1 1 340 TRP CZ2 115.92 . 114.19 1.09 1.1248e-01 7114 1 1 1 1 340 TRP CH2 124.72 . 123.75 1.34 4.6914e-01 7114 1 1 1 1 340 TRP H 8.75 . 8.35 0.84 6.3394e-01 7114 1 1 1 1 340 TRP HA 4.56 . 4.74 0.55 7.4346e-01 7114 1 1 1 1 340 TRP HB2 3.35 . 3.22 0.36 7.1802e-01 7114 1 1 1 1 340 TRP HD1 7.29 . 7.16 0.34 7.0220e-01 7114 1 1 1 1 340 TRP HE1 10.68 . 10.13 0.53 2.9939e-01 7114 1 1 1 1 340 TRP HE3 7.59 . 7.17 1.03 6.8344e-01 7114 1 1 1 1 340 TRP HZ2 7.16 . 7.14 0.89 9.8207e-01 7114 1 1 1 1 340 TRP HH2 6.32 . 6.82 0.94 5.9478e-01 7114 1 1 1 1 340 TRP N 118.02 . 121.87 4.58 4.0057e-01 7114 1 1 1 1 340 TRP NE1 130.60 . 129.48 2.56 6.6175e-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 7114 1 1 1 1 44 GLU LYS 0.37 7114 1 1 1 1 44 GLU LEU 0.29 7114 1 1 1 1 44 GLU ARG 0.14 7114 1 1 1 1 44 GLU ILE 0.05 7114 1 1 1 1 44 GLU GLN 0.04 7114 1 1 1 1 44 GLU HIS 0.02 7114 1 1 1 1 44 GLU MET 0.02 7114 1 1 1 1 44 GLU TRP 0.02 7114 1 1 1 1 229 PRO PRO 0.92 7114 1 1 1 1 229 PRO GLY 0.07 7114 1 1 1 1 281 GLU GLU 0.51 7114 1 1 1 1 281 GLU ILE 0.25 7114 1 1 1 1 281 GLU LYS 0.11 7114 1 1 1 1 281 GLU GLN 0.06 7114 1 1 1 1 281 GLU MET 0.05 7114 1 1 1 1 340 TRP HIS 0.69 7114 1 1 1 1 340 TRP TRP 0.3 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7114 _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 7114 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 7114 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7114 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7114 _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_