data_AVS_bmrb_pdb_report_16173 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16173 _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 20 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 16173 1 1 1 1 74 HIS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9926 16173 1 1 1 1 74 HIS . . . . . . "HA > HB3" 0.9952 16173 1 1 1 1 162 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9923 16173 1 1 1 1 162 TYR . . . . . . "HA > HB3" 0.9965 16173 1 1 1 1 177 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16173 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 20 PHE C 174.436 . 175.49 2.13 6.2072e-01 16173 1 1 1 1 20 PHE CA 55.789 . 58.25 2.73 3.6734e-01 16173 1 1 1 1 20 PHE CB 35.063 . 39.95 2.04 1.6594e-02 16173 1 1 1 1 20 PHE CD1 131.234 . 131.38 1.38 9.1574e-01 16173 1 1 1 1 20 PHE H 7.757 . 8.42 0.74 3.7028e-01 16173 1 1 1 1 20 PHE HA 2.489 A 4.62 0.58 2.3865e-04 16173 1 1 1 1 20 PHE HB2 2.877 . 2.99 0.37 7.6006e-01 16173 1 1 1 1 20 PHE HB3 1.879 . 2.97 0.38 4.0911e-03 16173 1 1 1 1 20 PHE HD1 6.596 . 6.91 0.82 7.0177e-01 16173 1 1 1 1 20 PHE HD2 6.596 . 6.89 0.86 7.3246e-01 16173 1 1 1 1 20 PHE HE1 7.104 . 6.95 0.82 8.5103e-01 16173 1 1 1 1 20 PHE HE2 7.104 . 6.94 0.86 8.4876e-01 16173 1 1 1 1 20 PHE HZ 6.815 . 6.92 0.8 8.9558e-01 16173 1 1 1 1 20 PHE N 114.284 . 120.69 4.18 1.2539e-01 16173 1 1 1 1 74 HIS C 176.847 . 175.19 2.14 4.3875e-01 16173 1 1 1 1 74 HIS CA 56.436 . 56.37 2.4 9.7806e-01 16173 1 1 1 1 74 HIS CB 28.301 . 29.95 2.15 4.4310e-01 16173 1 1 1 1 74 HIS H 7.856 . 8.25 0.74 5.9443e-01 16173 1 1 1 1 74 HIS HA 1.234 A 4.62 0.51 3.1536e-11 16173 1 1 1 1 74 HIS HB2 2.403 . 3.12 0.43 9.5427e-02 16173 1 1 1 1 74 HIS HB3 2.210 . 3.11 0.45 4.5500e-02 16173 1 1 1 1 74 HIS HD2 6.601 . 7.08 0.5 3.3806e-01 16173 1 1 1 1 74 HIS HE1 7.662 . 8.08 0.57 4.6336e-01 16173 1 1 1 1 74 HIS N 118.767 . 119.44 4.52 8.8164e-01 16173 1 1 1 1 162 TYR C 176.515 . 175.39 1.89 5.5168e-01 16173 1 1 1 1 162 TYR CA 57.993 . 58.02 2.64 9.9184e-01 16173 1 1 1 1 162 TYR CB 37.061 . 39.16 2.23 3.4657e-01 16173 1 1 1 1 162 TYR CD1 133.704 . 132.54 1.35 3.8857e-01 16173 1 1 1 1 162 TYR CE1 116.978 . 117.81 2.09 6.9057e-01 16173 1 1 1 1 162 TYR H 7.414 . 8.37 0.75 2.0243e-01 16173 1 1 1 1 162 TYR HA 1.003 A 4.63 0.56 9.3697e-11 16173 1 1 1 1 162 TYR HB2 1.871 . 2.91 0.37 4.9833e-03 16173 1 1 1 1 162 TYR HB3 2.071 . 2.91 0.37 2.3356e-02 16173 1 1 1 1 162 TYR HD1 6.401 . 6.87 0.65 4.7058e-01 16173 1 1 1 1 162 TYR HD2 6.401 . 6.86 0.68 4.9968e-01 16173 1 1 1 1 162 TYR HE1 6.355 . 6.64 0.58 6.2316e-01 16173 1 1 1 1 162 TYR HE2 6.355 . 6.63 0.61 6.5212e-01 16173 1 1 1 1 162 TYR N 119.500 . 120.79 4.69 7.8328e-01 16173 1 1 1 1 177 ARG C 176.547 . 176.49 2.16 9.7895e-01 16173 1 1 1 1 177 ARG CA 55.286 . 56.95 2.41 4.8991e-01 16173 1 1 1 1 177 ARG CB 30.454 . 30.66 1.77 9.0735e-01 16173 1 1 1 1 177 ARG CG 24.868 . 27.31 1.65 1.3887e-01 16173 1 1 1 1 177 ARG H 8.456 . 8.24 0.6 7.1885e-01 16173 1 1 1 1 177 ARG HA 2.702 S 4.27 0.44 3.6575e-04 16173 1 1 1 1 177 ARG HB2 0.749 S 1.79 0.28 2.0092e-04 16173 1 1 1 1 177 ARG HB3 -1.025 A 1.78 0.28 1.2723e-23 16173 1 1 1 1 177 ARG HG2 0.406 S 1.58 0.27 1.3729e-05 16173 1 1 1 1 177 ARG HG3 -1.050 A 1.58 0.27 2.0208e-22 16173 1 1 1 1 177 ARG HE 6.329 . 7.32 0.52 5.6680e-02 16173 1 1 1 1 177 ARG N 123.419 . 120.61 3.9 4.7137e-01 16173 1 1 1 1 177 ARG NE 83.496 . 89.8 12.83 6.2318e-01 16173 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 20 PHE CYS 0.66 16173 1 1 1 1 20 PHE TYR 0.16 16173 1 1 1 1 20 PHE HIS 0.09 16173 1 1 1 1 20 PHE PHE 0.06 16173 1 1 1 1 20 PHE TRP 0.01 16173 1 1 1 1 74 HIS LYS 0.15 16173 1 1 1 1 74 HIS GLN 0.15 16173 1 1 1 1 74 HIS ARG 0.13 16173 1 1 1 1 74 HIS HIS 0.12 16173 1 1 1 1 74 HIS CYS 0.1 16173 1 1 1 1 74 HIS TRP 0.1 16173 1 1 1 1 74 HIS GLU 0.09 16173 1 1 1 1 74 HIS LEU 0.07 16173 1 1 1 1 74 HIS ILE 0.02 16173 1 1 1 1 74 HIS MET 0.01 16173 1 1 1 1 162 TYR CYS 0.53 16173 1 1 1 1 162 TYR TYR 0.45 16173 1 1 1 1 177 ARG CYS 0.37 16173 1 1 1 1 177 ARG LYS 0.31 16173 1 1 1 1 177 ARG ARG 0.23 16173 1 1 1 1 177 ARG MET 0.05 16173 1 1 1 1 177 ARG LEU 0.01 16173 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16173 _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 16173 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16173 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16173 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16173 _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_