data_AVS_bmrb_pdb_report_6225 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6225 _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 6225 1 1 1 1 9 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6225 1 1 1 1 10 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6225 1 1 1 1 97 MET Anomalous Consistent Consistent Anomalous Consistent 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 6225 1 1 1 1 9 PHE C 174.010 . 175.49 2.13 4.8716e-01 6225 1 1 1 1 9 PHE CA 56.310 . 58.25 2.73 4.7732e-01 6225 1 1 1 1 9 PHE CB 39.570 . 39.95 2.04 8.5223e-01 6225 1 1 1 1 9 PHE CD1 131.700 . 131.38 1.38 8.1663e-01 6225 1 1 1 1 9 PHE CD2 131.700 . 131.33 1.48 8.0259e-01 6225 1 1 1 1 9 PHE CZ 128.700 . 129.11 1.68 8.0719e-01 6225 1 1 1 1 9 PHE H 8.460 . 8.42 0.74 9.5689e-01 6225 1 1 1 1 9 PHE HA 4.290 . 4.62 0.58 5.6938e-01 6225 1 1 1 1 9 PHE HB2 1.080 S 2.99 0.37 2.4411e-07 6225 1 1 1 1 9 PHE HB3 0.300 M 2.97 0.38 2.1206e-12 6225 1 1 1 1 9 PHE HD1 6.150 . 6.91 0.82 3.5402e-01 6225 1 1 1 1 9 PHE HD2 6.150 . 6.89 0.86 3.8953e-01 6225 1 1 1 1 9 PHE HE1 6.570 . 6.95 0.82 6.4307e-01 6225 1 1 1 1 9 PHE HE2 6.570 . 6.94 0.86 6.6703e-01 6225 1 1 1 1 9 PHE HZ 6.320 . 6.92 0.8 4.5325e-01 6225 1 1 1 1 9 PHE N 128.790 . 120.69 4.18 5.2648e-02 6225 1 1 1 1 10 GLU C 175.140 . 176.93 2.11 3.9625e-01 6225 1 1 1 1 10 GLU CA 56.860 . 57.42 2.19 7.9818e-01 6225 1 1 1 1 10 GLU CB 26.750 . 30.07 1.84 7.1177e-02 6225 1 1 1 1 10 GLU CG 35.330 . 36.01 1.51 6.5247e-01 6225 1 1 1 1 10 GLU H 8.760 . 8.34 0.61 4.9112e-01 6225 1 1 1 1 10 GLU HA 3.140 . 4.26 0.43 9.1968e-03 6225 1 1 1 1 10 GLU HB2 1.540 . 2.04 0.22 2.3043e-02 6225 1 1 1 1 10 GLU HB3 1.190 S 2.04 0.23 2.1932e-04 6225 1 1 1 1 10 GLU HG2 0.840 M 2.31 0.21 2.5596e-12 6225 1 1 1 1 10 GLU HG3 0.750 M 2.31 0.21 1.0978e-13 6225 1 1 1 1 10 GLU N 126.460 . 120.68 3.68 1.1626e-01 6225 1 1 1 1 97 MET C 177.090 . 176.3 2.13 7.1072e-01 6225 1 1 1 1 97 MET CA 59.770 . 56.16 2.34 1.2289e-01 6225 1 1 1 1 97 MET CB 32.480 . 32.9 2.23 8.5061e-01 6225 1 1 1 1 97 MET CG 32.580 . 32.07 1.45 7.2504e-01 6225 1 1 1 1 97 MET CE 17.800 . 17.21 3.42 8.6303e-01 6225 1 1 1 1 97 MET H 7.290 . 8.26 0.6 1.0595e-01 6225 1 1 1 1 97 MET HA 2.320 M 4.39 0.46 6.7953e-06 6225 1 1 1 1 97 MET HB2 1.920 . 2.03 0.38 7.7222e-01 6225 1 1 1 1 97 MET HB3 1.070 . 2.01 0.36 9.0249e-03 6225 1 1 1 1 97 MET HG2 1.900 . 2.44 0.36 1.3361e-01 6225 1 1 1 1 97 MET HG3 1.510 . 2.41 0.4 2.4449e-02 6225 1 1 1 1 97 MET HE 2.040 . 1.86 0.47 7.0174e-01 6225 1 1 1 1 97 MET N 117.500 . 120.1 3.88 5.0279e-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 6225 1 1 1 1 9 PHE PHE 0.5 6225 1 1 1 1 9 PHE TYR 0.49 6225 1 1 1 1 10 GLU GLU 0.27 6225 1 1 1 1 10 GLU GLN 0.26 6225 1 1 1 1 10 GLU LYS 0.25 6225 1 1 1 1 10 GLU ILE 0.12 6225 1 1 1 1 10 GLU ARG 0.05 6225 1 1 1 1 10 GLU MET 0.02 6225 1 1 1 1 97 MET MET 0.97 6225 1 1 1 1 97 MET ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6225 _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 6225 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 6225 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6225 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6225 _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_