data_AVS_bmrb_pdb_report_15213 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15213 _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 23 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 25 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 27 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 29 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 40 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 42 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 47 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 53 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 1 64 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15213 1 1 1 2 1 DG UNSUPPORTED . . . . . . . 15213 1 1 1 2 2 DC UNSUPPORTED . . . . . . . 15213 1 1 1 2 3 DT UNSUPPORTED . . . . . . . 15213 1 1 1 2 4 DC UNSUPPORTED . . . . . . . 15213 1 1 1 2 5 DA UNSUPPORTED . . . . . . . 15213 1 1 1 2 6 DA UNSUPPORTED . . . . . . . 15213 1 1 1 2 7 DG UNSUPPORTED . . . . . . . 15213 1 1 1 2 8 DG UNSUPPORTED . . . . . . . 15213 1 1 1 2 9 DG UNSUPPORTED . . . . . . . 15213 1 1 1 2 10 DA UNSUPPORTED . . . . . . . 15213 1 1 1 2 11 DG UNSUPPORTED . . . . . . . 15213 1 1 1 2 12 DT UNSUPPORTED . . . . . . . 15213 1 1 1 2 13 DA UNSUPPORTED . . . . . . . 15213 1 1 1 2 14 DC UNSUPPORTED . . . . . . . 15213 1 1 1 2 15 DG UNSUPPORTED . . . . . . . 15213 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 23 ASN C 180.9 A 175.16 1.76 1.1088e-03 15213 1 1 1 1 23 ASN CA 56.2 . 53.43 1.94 1.5334e-01 15213 1 1 1 1 23 ASN CB 37.9 . 38.66 1.78 6.6940e-01 15213 1 1 1 1 23 ASN H 7.60 . 8.37 0.65 2.3617e-01 15213 1 1 1 1 23 ASN N 120.8 . 119.13 4.42 7.0556e-01 15213 1 1 1 1 25 MET C 181.9 A 176.3 2.13 8.5609e-03 15213 1 1 1 1 25 MET CA 58.2 . 56.16 2.34 3.8332e-01 15213 1 1 1 1 25 MET CB 30.9 . 32.9 2.23 3.6979e-01 15213 1 1 1 1 25 MET H 9.05 . 8.26 0.6 1.8795e-01 15213 1 1 1 1 25 MET N 119.1 . 120.1 3.88 7.9661e-01 15213 1 1 1 1 27 LYS C 182.5 A 176.46 2.05 3.2156e-03 15213 1 1 1 1 27 LYS CA 58.4 . 56.84 2.25 4.8810e-01 15213 1 1 1 1 27 LYS CB 31.5 . 32.83 1.88 4.7929e-01 15213 1 1 1 1 27 LYS H 7.73 . 8.22 0.64 4.4390e-01 15213 1 1 1 1 27 LYS N 122.5 . 121.16 4.11 7.4440e-01 15213 1 1 1 1 29 ALA C 185.0 A 177.8 2.18 9.5741e-04 15213 1 1 1 1 29 ALA CA 55.2 . 53.16 2.06 3.2203e-01 15213 1 1 1 1 29 ALA CB 17.5 . 18.9 1.85 4.4920e-01 15213 1 1 1 1 29 ALA H 7.37 . 8.2 0.6 1.6656e-01 15213 1 1 1 1 29 ALA N 121.5 . 123.23 3.7 6.4009e-01 15213 1 1 1 1 40 GLU C 182.2 A 176.93 2.11 1.2503e-02 15213 1 1 1 1 40 GLU CA 59.8 . 57.42 2.19 2.7714e-01 15213 1 1 1 1 40 GLU CB 29.4 . 30.07 1.84 7.1576e-01 15213 1 1 1 1 40 GLU H 7.88 . 8.34 0.61 4.5079e-01 15213 1 1 1 1 40 GLU N 120.7 . 120.68 3.68 9.9566e-01 15213 1 1 1 1 42 ALA C 184.3 A 177.8 2.18 2.8670e-03 15213 1 1 1 1 42 ALA CA 55.2 . 53.16 2.06 3.2203e-01 15213 1 1 1 1 42 ALA CB 17.5 . 18.9 1.85 4.4920e-01 15213 1 1 1 1 42 ALA H 8.72 . 8.2 0.6 3.8612e-01 15213 1 1 1 1 42 ALA N 121.8 . 123.23 3.7 6.9914e-01 15213 1 1 1 1 47 ILE C 183.4 A 175.82 1.95 1.0142e-04 15213 1 1 1 1 47 ILE CA 66.0 . 61.59 2.78 1.1266e-01 15213 1 1 1 1 47 ILE H 8.07 . 8.26 0.71 7.8900e-01 15213 1 1 1 1 47 ILE N 122.0 . 121.6 4.72 9.3246e-01 15213 1 1 1 1 53 ALA C 184.6 A 177.8 2.18 1.8130e-03 15213 1 1 1 1 53 ALA CA 55.5 . 53.16 2.06 2.5599e-01 15213 1 1 1 1 53 ALA CB 17.6 . 18.9 1.85 4.8224e-01 15213 1 1 1 1 53 ALA H 8.99 . 8.2 0.6 1.8795e-01 15213 1 1 1 1 53 ALA N 122.3 . 123.23 3.7 8.0154e-01 15213 1 1 1 1 64 ALA C 187.2 A 177.8 2.18 1.6184e-05 15213 1 1 1 1 64 ALA CA 55.6 . 53.16 2.06 2.3623e-01 15213 1 1 1 1 64 ALA CB 16.1 . 18.9 1.85 1.3015e-01 15213 1 1 1 1 64 ALA H 8.49 . 8.2 0.6 6.2886e-01 15213 1 1 1 1 64 ALA N 121.3 . 123.23 3.7 6.0193e-01 15213 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 23 ASN CYS 0.25 15213 1 1 1 1 23 ASN TYR 0.21 15213 1 1 1 1 23 ASN PHE 0.14 15213 1 1 1 1 23 ASN GLU 0.12 15213 1 1 1 1 23 ASN ASN 0.1 15213 1 1 1 1 23 ASN ASP 0.05 15213 1 1 1 1 23 ASN ILE 0.04 15213 1 1 1 1 23 ASN MET 0.02 15213 1 1 1 1 23 ASN LEU 0.01 15213 1 1 1 1 25 MET TRP 0.15 15213 1 1 1 1 25 MET CYS 0.14 15213 1 1 1 1 25 MET ARG 0.14 15213 1 1 1 1 25 MET GLU 0.13 15213 1 1 1 1 25 MET HIS 0.11 15213 1 1 1 1 25 MET GLN 0.08 15213 1 1 1 1 25 MET LYS 0.08 15213 1 1 1 1 25 MET MET 0.07 15213 1 1 1 1 25 MET VAL 0.03 15213 1 1 1 1 25 MET ILE 0.02 15213 1 1 1 1 27 LYS CYS 0.15 15213 1 1 1 1 27 LYS TRP 0.14 15213 1 1 1 1 27 LYS ARG 0.13 15213 1 1 1 1 27 LYS GLU 0.11 15213 1 1 1 1 27 LYS LYS 0.1 15213 1 1 1 1 27 LYS MET 0.1 15213 1 1 1 1 27 LYS HIS 0.09 15213 1 1 1 1 27 LYS GLN 0.06 15213 1 1 1 1 27 LYS VAL 0.05 15213 1 1 1 1 27 LYS ILE 0.02 15213 1 1 1 1 29 ALA MET 0.61 15213 1 1 1 1 29 ALA ALA 0.3 15213 1 1 1 1 29 ALA ILE 0.04 15213 1 1 1 1 29 ALA CYS 0.02 15213 1 1 1 1 40 GLU TRP 0.16 15213 1 1 1 1 40 GLU CYS 0.14 15213 1 1 1 1 40 GLU ILE 0.14 15213 1 1 1 1 40 GLU GLU 0.12 15213 1 1 1 1 40 GLU ARG 0.09 15213 1 1 1 1 40 GLU LYS 0.09 15213 1 1 1 1 40 GLU HIS 0.08 15213 1 1 1 1 40 GLU GLN 0.08 15213 1 1 1 1 40 GLU VAL 0.03 15213 1 1 1 1 40 GLU MET 0.02 15213 1 1 1 1 42 ALA MET 0.61 15213 1 1 1 1 42 ALA ALA 0.3 15213 1 1 1 1 42 ALA ILE 0.04 15213 1 1 1 1 42 ALA CYS 0.02 15213 1 1 1 1 47 ILE VAL 0.35 15213 1 1 1 1 47 ILE SER 0.23 15213 1 1 1 1 47 ILE THR 0.22 15213 1 1 1 1 47 ILE ILE 0.16 15213 1 1 1 1 47 ILE CYS 0.01 15213 1 1 1 1 53 ALA MET 0.63 15213 1 1 1 1 53 ALA ALA 0.27 15213 1 1 1 1 53 ALA ILE 0.05 15213 1 1 1 1 53 ALA CYS 0.02 15213 1 1 1 1 64 ALA MET 0.78 15213 1 1 1 1 64 ALA ALA 0.13 15213 1 1 1 1 64 ALA ILE 0.06 15213 1 1 1 1 64 ALA CYS 0.02 15213 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15213 _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 15213 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15213 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15213 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15213 _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_