data_AVS_bmrb_pdb_report_15161 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15161 _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 15161 1 1 1 1 23 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15161 1 1 1 1 24 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9994 15161 1 1 1 1 31 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9992 15161 1 1 1 1 31 GLN . . . . . . "HA > HG2" 1.0000 15161 1 1 1 1 38 HIS 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 15161 1 1 1 1 23 ALA C 174.516 . 177.8 2.18 1.3196e-01 15161 1 1 1 1 23 ALA CA 52.446 . 53.16 2.06 7.2889e-01 15161 1 1 1 1 23 ALA CB 19.592 . 18.9 1.85 7.0836e-01 15161 1 1 1 1 23 ALA H 6.874 . 8.2 0.6 2.7105e-02 15161 1 1 1 1 23 ALA HA 1.347 M 4.26 0.42 4.0417e-12 15161 1 1 1 1 23 ALA HB 0.055 S 1.38 0.25 1.1580e-07 15161 1 1 1 1 23 ALA N 125.738 . 123.23 3.7 4.9787e-01 15161 1 1 1 1 24 ARG C 173.879 . 176.49 2.16 2.2674e-01 15161 1 1 1 1 24 ARG CA 52.505 . 56.95 2.41 6.5125e-02 15161 1 1 1 1 24 ARG CB 32.549 . 30.66 1.77 2.8587e-01 15161 1 1 1 1 24 ARG CG 26.229 . 27.31 1.65 5.1237e-01 15161 1 1 1 1 24 ARG CD 43.000 . 43.1 1.1 9.2757e-01 15161 1 1 1 1 24 ARG H 4.262 M 8.24 0.6 3.3569e-11 15161 1 1 1 1 24 ARG HA 4.743 . 4.27 0.44 2.8237e-01 15161 1 1 1 1 24 ARG HB2 1.355 . 1.79 0.28 1.2029e-01 15161 1 1 1 1 24 ARG HB3 1.482 . 1.78 0.28 2.8720e-01 15161 1 1 1 1 24 ARG HG2 1.505 . 1.58 0.27 7.8118e-01 15161 1 1 1 1 24 ARG HG3 1.600 . 1.58 0.27 9.4095e-01 15161 1 1 1 1 24 ARG HD2 3.006 . 3.13 0.23 5.8980e-01 15161 1 1 1 1 24 ARG HE 6.817 . 7.32 0.52 3.3339e-01 15161 1 1 1 1 24 ARG N 116.852 . 120.61 3.9 3.3525e-01 15161 1 1 1 1 24 ARG NE 75.145 . 89.8 12.83 2.5335e-01 15161 1 1 1 1 31 GLN C 178.753 . 176.39 1.96 2.2797e-01 15161 1 1 1 1 31 GLN CA 59.041 . 56.62 2.19 2.6895e-01 15161 1 1 1 1 31 GLN CB 28.040 . 29.1 1.97 5.9053e-01 15161 1 1 1 1 31 GLN CG 33.003 . 33.72 1.1 5.1452e-01 15161 1 1 1 1 31 GLN H 7.499 . 8.22 0.62 2.4487e-01 15161 1 1 1 1 31 GLN HA 1.895 M 4.28 0.44 5.9448e-08 15161 1 1 1 1 31 GLN HB2 1.382 . 2.05 0.28 1.7046e-02 15161 1 1 1 1 31 GLN HB3 1.897 . 2.04 0.29 6.2194e-01 15161 1 1 1 1 31 GLN HG2 2.043 . 2.32 0.29 3.3949e-01 15161 1 1 1 1 31 GLN HE21 7.641 . 7.17 0.46 3.0588e-01 15161 1 1 1 1 31 GLN HE22 6.845 . 7.07 0.49 6.4610e-01 15161 1 1 1 1 31 GLN N 118.492 . 119.92 4.01 7.2176e-01 15161 1 1 1 1 31 GLN NE2 109.887 . 111.81 2.2 3.8207e-01 15161 1 1 1 1 38 HIS C 178.081 . 175.19 2.14 1.7672e-01 15161 1 1 1 1 38 HIS CA 59.057 . 56.37 2.4 2.6289e-01 15161 1 1 1 1 38 HIS CB 29.947 . 29.95 2.15 9.9889e-01 15161 1 1 1 1 38 HIS CD2 126.987 . 119.84 3.3 3.0330e-02 15161 1 1 1 1 38 HIS CE1 143.099 M 136.05 3.58 4.8954e-02 15161 1 1 1 1 38 HIS H 9.267 . 8.25 0.74 1.6934e-01 15161 1 1 1 1 38 HIS HA 4.547 . 4.62 0.51 8.8618e-01 15161 1 1 1 1 38 HIS HB2 3.142 . 3.12 0.43 9.5920e-01 15161 1 1 1 1 38 HIS HB3 3.579 . 3.11 0.45 2.9731e-01 15161 1 1 1 1 38 HIS HD2 7.043 . 7.08 0.5 9.4101e-01 15161 1 1 1 1 38 HIS HE1 7.981 . 8.08 0.57 8.6211e-01 15161 1 1 1 1 38 HIS N 119.225 . 119.44 4.52 9.6206e-01 15161 1 1 1 1 38 HIS NE2 215.137 . 179.81 13.86 1.0808e-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 15161 1 1 1 1 23 ALA ALA 0.94 15161 1 1 1 1 23 ALA CYS 0.03 15161 1 1 1 1 23 ALA LEU 0.01 15161 1 1 1 1 24 ARG CYS 0.37 15161 1 1 1 1 24 ARG ARG 0.31 15161 1 1 1 1 24 ARG LYS 0.19 15161 1 1 1 1 24 ARG GLY 0.11 15161 1 1 1 1 31 GLN CYS 0.31 15161 1 1 1 1 31 GLN LYS 0.26 15161 1 1 1 1 31 GLN GLN 0.2 15161 1 1 1 1 31 GLN ARG 0.15 15161 1 1 1 1 31 GLN GLU 0.04 15161 1 1 1 1 31 GLN ILE 0.01 15161 1 1 1 1 38 HIS CYS 0.64 15161 1 1 1 1 38 HIS TRP 0.31 15161 1 1 1 1 38 HIS HIS 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15161 _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 15161 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 15161 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15161 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15161 _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_