data_AVS_bmrb_pdb_report_17481 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17481 _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 37 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17481 1 1 1 1 80 PRO Anomalous Consistent Suspicious Suspicious Anomalous Indeterminable "HA > HG2" 1.0000 17481 1 1 1 1 80 PRO . . . . . . "HA > HG3" 1.0000 17481 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 37 PHE C 170.943 . 175.49 2.13 3.2782e-02 17481 1 1 1 1 37 PHE CA 59.339 . 58.25 2.73 6.8997e-01 17481 1 1 1 1 37 PHE CB 35.208 . 39.95 2.04 2.0098e-02 17481 1 1 1 1 37 PHE CD1 133.329 . 131.38 1.38 1.5786e-01 17481 1 1 1 1 37 PHE CE1 129.511 . 130.48 1.29 4.5255e-01 17481 1 1 1 1 37 PHE CZ 127.683 . 129.11 1.68 3.9566e-01 17481 1 1 1 1 37 PHE H 6.648 . 8.42 0.74 1.6639e-02 17481 1 1 1 1 37 PHE HA 2.930 . 4.62 0.58 3.5707e-03 17481 1 1 1 1 37 PHE HB2 1.265 S 2.99 0.37 3.1290e-06 17481 1 1 1 1 37 PHE HB3 -0.212 A 2.97 0.38 5.5844e-17 17481 1 1 1 1 37 PHE HD1 5.756 . 6.91 0.82 1.5933e-01 17481 1 1 1 1 37 PHE HD2 5.756 . 6.89 0.86 1.8730e-01 17481 1 1 1 1 37 PHE HE1 7.100 . 6.95 0.82 8.5486e-01 17481 1 1 1 1 37 PHE HE2 7.100 . 6.94 0.86 8.5241e-01 17481 1 1 1 1 37 PHE HZ 7.119 . 6.92 0.8 8.0355e-01 17481 1 1 1 1 37 PHE N 124.184 . 120.69 4.18 4.0322e-01 17481 1 1 1 1 80 PRO C 170.885 A 176.7 1.69 5.7994e-04 17481 1 1 1 1 80 PRO CA 63.507 . 63.3 1.64 8.9956e-01 17481 1 1 1 1 80 PRO CB 30.305 . 31.81 1.54 3.2843e-01 17481 1 1 1 1 80 PRO CG 28.320 . 27.14 1.18 3.1731e-01 17481 1 1 1 1 80 PRO CD 50.892 . 50.28 1.04 5.5622e-01 17481 1 1 1 1 80 PRO HA 2.024 S 4.41 0.36 3.4078e-11 17481 1 1 1 1 80 PRO HB2 1.075 . 2.05 0.39 1.2419e-02 17481 1 1 1 1 80 PRO HB3 1.853 . 2.05 0.39 6.1347e-01 17481 1 1 1 1 80 PRO HG2 2.216 . 1.93 0.36 4.2694e-01 17481 1 1 1 1 80 PRO HG3 2.216 . 1.92 0.37 4.2371e-01 17481 1 1 1 1 80 PRO HD2 4.023 . 3.64 0.36 2.8738e-01 17481 1 1 1 1 80 PRO HD3 3.892 . 3.63 0.4 5.1247e-01 17481 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 37 PHE TYR 0.51 17481 1 1 1 1 37 PHE PHE 0.3 17481 1 1 1 1 37 PHE TRP 0.13 17481 1 1 1 1 37 PHE HIS 0.04 17481 1 1 1 1 80 PRO PRO 0.99 17481 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17481 _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 17481 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17481 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17481 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17481 _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_