data_AVS_bmrb_pdb_report_5058 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5058 _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 5058 1 1 1 1 105 PHE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5058 1 1 1 1 110 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5058 1 1 1 1 111 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 1.0000 5058 1 1 1 1 111 TYR . . . . . . "HE2 > HA" 0.9994 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 5058 1 1 1 1 105 PHE C 175.307 . 175.49 2.13 9.3153e-01 5058 1 1 1 1 105 PHE CA 61.227 . 58.25 2.73 2.7550e-01 5058 1 1 1 1 105 PHE CB 35.104 . 39.95 2.04 1.7526e-02 5058 1 1 1 1 105 PHE CD1 131.155 . 131.38 1.38 8.7048e-01 5058 1 1 1 1 105 PHE CD2 131.155 . 131.33 1.48 9.0588e-01 5058 1 1 1 1 105 PHE CE1 131.300 . 130.48 1.29 5.2500e-01 5058 1 1 1 1 105 PHE CE2 131.300 . 130.6 0.97 4.7051e-01 5058 1 1 1 1 105 PHE H 7.871 . 8.42 0.74 4.5815e-01 5058 1 1 1 1 105 PHE HA 3.611 . 4.62 0.58 8.1920e-02 5058 1 1 1 1 105 PHE HB2 2.942 . 2.99 0.37 8.9678e-01 5058 1 1 1 1 105 PHE HB3 3.471 . 2.97 0.38 1.8736e-01 5058 1 1 1 1 105 PHE HD1 7.078 . 6.91 0.82 8.3767e-01 5058 1 1 1 1 105 PHE HD2 7.078 . 6.89 0.86 8.2696e-01 5058 1 1 1 1 105 PHE HE1 7.318 . 6.95 0.82 6.5359e-01 5058 1 1 1 1 105 PHE HE2 7.318 . 6.94 0.86 6.6027e-01 5058 1 1 1 1 105 PHE N 102.825 M 120.69 4.18 1.9206e-05 5058 1 1 1 1 110 ALA C 177.690 . 177.8 2.18 9.5976e-01 5058 1 1 1 1 110 ALA CA 49.143 . 53.16 2.06 5.1176e-02 5058 1 1 1 1 110 ALA CB 23.295 . 18.9 1.85 1.7517e-02 5058 1 1 1 1 110 ALA H 9.012 . 8.2 0.6 1.7595e-01 5058 1 1 1 1 110 ALA HA 6.502 M 4.26 0.42 9.3928e-08 5058 1 1 1 1 110 ALA HB 1.547 . 1.38 0.25 5.0413e-01 5058 1 1 1 1 110 ALA N 127.823 . 123.23 3.7 2.1448e-01 5058 1 1 1 1 111 TYR C 173.719 . 175.39 1.89 3.7663e-01 5058 1 1 1 1 111 TYR CA 55.143 . 58.02 2.64 2.7581e-01 5058 1 1 1 1 111 TYR CB 42.977 . 39.16 2.23 8.6960e-02 5058 1 1 1 1 111 TYR CD1 132.894 . 132.54 1.35 7.9315e-01 5058 1 1 1 1 111 TYR CD2 132.894 . 132.26 1.99 7.5003e-01 5058 1 1 1 1 111 TYR CE1 117.531 . 117.81 2.09 8.9380e-01 5058 1 1 1 1 111 TYR CE2 117.531 . 117.91 2.6 8.8410e-01 5058 1 1 1 1 111 TYR H 8.527 . 8.37 0.75 8.3419e-01 5058 1 1 1 1 111 TYR HA 6.702 M 4.63 0.56 2.1560e-04 5058 1 1 1 1 111 TYR HB2 2.849 . 2.91 0.37 8.6905e-01 5058 1 1 1 1 111 TYR HB3 3.257 . 2.91 0.37 3.4833e-01 5058 1 1 1 1 111 TYR HD1 6.820 . 6.87 0.65 9.3868e-01 5058 1 1 1 1 111 TYR HD2 6.820 . 6.86 0.68 9.5309e-01 5058 1 1 1 1 111 TYR HE1 6.645 . 6.64 0.58 9.9312e-01 5058 1 1 1 1 111 TYR HE2 6.645 . 6.63 0.61 9.8038e-01 5058 1 1 1 1 111 TYR N 115.745 . 120.79 4.69 2.8206e-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 5058 1 1 1 1 105 PHE PHE 0.58 5058 1 1 1 1 105 PHE TYR 0.41 5058 1 1 1 1 110 ALA LEU 0.34 5058 1 1 1 1 110 ALA ALA 0.25 5058 1 1 1 1 110 ALA GLY 0.2 5058 1 1 1 1 110 ALA PRO 0.07 5058 1 1 1 1 110 ALA MET 0.06 5058 1 1 1 1 110 ALA LYS 0.03 5058 1 1 1 1 111 TYR TYR 0.83 5058 1 1 1 1 111 TYR GLY 0.16 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5058 _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 5058 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 5058 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5058 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5058 _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_