data_AVS_bmrb_pdb_report_5755 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5755 _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 5755 1 1 1 1 17 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5755 1 1 1 1 59 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5755 1 1 1 1 70 PHE 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 5755 1 1 1 1 17 MET C 175.04 . 176.3 2.13 5.5415e-01 5755 1 1 1 1 17 MET CA 54.74 . 56.16 2.34 5.4396e-01 5755 1 1 1 1 17 MET CB 35.10 . 32.9 2.23 3.2386e-01 5755 1 1 1 1 17 MET CG 31.33 . 32.07 1.45 6.0981e-01 5755 1 1 1 1 17 MET H 8.365 . 8.26 0.6 8.6108e-01 5755 1 1 1 1 17 MET HA 2.501 M 4.39 0.46 4.0166e-05 5755 1 1 1 1 17 MET HB2 2.111 . 2.03 0.38 8.3120e-01 5755 1 1 1 1 17 MET HB3 2.320 . 2.01 0.36 3.8918e-01 5755 1 1 1 1 17 MET N 118.76 . 120.1 3.88 7.2982e-01 5755 1 1 1 1 59 GLU C 181.87 M 176.93 2.11 1.9220e-02 5755 1 1 1 1 59 GLU CA 58.62 . 57.42 2.19 5.8373e-01 5755 1 1 1 1 59 GLU CB 29.42 . 30.07 1.84 7.2389e-01 5755 1 1 1 1 59 GLU CG 37.29 . 36.01 1.51 3.9662e-01 5755 1 1 1 1 59 GLU H 8.016 . 8.34 0.61 5.9532e-01 5755 1 1 1 1 59 GLU HA 4.684 . 4.26 0.43 3.2411e-01 5755 1 1 1 1 59 GLU HB2 2.243 . 2.04 0.22 3.5615e-01 5755 1 1 1 1 59 GLU HB3 2.243 . 2.04 0.23 3.7745e-01 5755 1 1 1 1 59 GLU HG2 2.446 . 2.31 0.21 5.1723e-01 5755 1 1 1 1 59 GLU HG3 2.446 . 2.31 0.21 5.1723e-01 5755 1 1 1 1 59 GLU N 118.96 . 120.68 3.68 6.4022e-01 5755 1 1 1 1 70 PHE C 173.72 . 175.49 2.13 4.0598e-01 5755 1 1 1 1 70 PHE CA 55.90 . 58.25 2.73 3.8935e-01 5755 1 1 1 1 70 PHE CB 39.08 . 39.95 2.04 6.6976e-01 5755 1 1 1 1 70 PHE CD1 134.39 M 131.38 1.38 2.9172e-02 5755 1 1 1 1 70 PHE CD2 134.39 . 131.33 1.48 3.8681e-02 5755 1 1 1 1 70 PHE CE1 130.66 . 130.48 1.29 8.8903e-01 5755 1 1 1 1 70 PHE CE2 130.66 . 130.6 0.97 9.5068e-01 5755 1 1 1 1 70 PHE H 7.131 . 8.42 0.74 8.1527e-02 5755 1 1 1 1 70 PHE HA 4.738 . 4.62 0.58 8.3878e-01 5755 1 1 1 1 70 PHE HB2 3.176 . 2.99 0.37 6.1517e-01 5755 1 1 1 1 70 PHE HB3 3.176 . 2.97 0.38 5.8775e-01 5755 1 1 1 1 70 PHE HD1 7.386 . 6.91 0.82 5.6159e-01 5755 1 1 1 1 70 PHE HD2 7.386 . 6.89 0.86 5.6411e-01 5755 1 1 1 1 70 PHE HE1 7.190 . 6.95 0.82 7.6976e-01 5755 1 1 1 1 70 PHE HE2 7.190 . 6.94 0.86 7.7128e-01 5755 1 1 1 1 70 PHE N 112.53 . 120.69 4.18 5.0920e-02 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 5755 1 1 1 1 17 MET CYS 0.3 5755 1 1 1 1 17 MET MET 0.28 5755 1 1 1 1 17 MET GLU 0.21 5755 1 1 1 1 17 MET GLN 0.13 5755 1 1 1 1 17 MET LYS 0.05 5755 1 1 1 1 59 GLU CYS 0.36 5755 1 1 1 1 59 GLU GLU 0.33 5755 1 1 1 1 59 GLU ILE 0.23 5755 1 1 1 1 59 GLU LYS 0.03 5755 1 1 1 1 59 GLU MET 0.01 5755 1 1 1 1 70 PHE CYS 0.58 5755 1 1 1 1 70 PHE TYR 0.35 5755 1 1 1 1 70 PHE PHE 0.06 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5755 _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 5755 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 5755 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5755 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5755 _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_