data_AVS_bmrb_pdb_report_5403 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5403 _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 5403 1 1 1 1 12 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5403 1 1 1 1 35 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5403 1 1 1 1 37 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5403 1 1 1 1 40 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5403 1 1 1 1 45 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5403 1 1 1 1 56 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5403 1 1 1 1 60 TYR 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 5403 1 1 1 1 12 ALA C 184.830 M 177.8 2.18 1.2607e-03 5403 1 1 1 1 12 ALA CA 53.067 . 53.16 2.06 9.6399e-01 5403 1 1 1 1 12 ALA CB 19.921 . 18.9 1.85 5.8102e-01 5403 1 1 1 1 12 ALA H 8.309 . 8.2 0.6 8.5584e-01 5403 1 1 1 1 12 ALA N 130.423 . 123.23 3.7 5.1889e-02 5403 1 1 1 1 35 LYS C 182.569 M 176.46 2.05 2.8825e-03 5403 1 1 1 1 35 LYS CA 54.955 . 56.84 2.25 4.0216e-01 5403 1 1 1 1 35 LYS CB 31.872 . 32.83 1.88 6.1035e-01 5403 1 1 1 1 35 LYS H 8.038 . 8.22 0.64 7.7612e-01 5403 1 1 1 1 35 LYS N 129.258 . 121.16 4.11 4.8802e-02 5403 1 1 1 1 37 ASP C 182.262 M 176.41 1.77 9.4566e-04 5403 1 1 1 1 37 ASP CA 52.433 . 54.52 2.1 3.2032e-01 5403 1 1 1 1 37 ASP CB 41.826 . 40.7 1.67 5.0015e-01 5403 1 1 1 1 37 ASP H 8.472 . 8.33 0.57 8.0327e-01 5403 1 1 1 1 37 ASP N 123.480 . 120.73 4.2 5.1262e-01 5403 1 1 1 1 40 GLU C 182.164 M 176.93 2.11 1.3117e-02 5403 1 1 1 1 40 GLU CA 56.789 . 57.42 2.19 7.7325e-01 5403 1 1 1 1 40 GLU CB 31.810 . 30.07 1.84 3.4433e-01 5403 1 1 1 1 40 GLU H 8.123 . 8.34 0.61 7.2204e-01 5403 1 1 1 1 40 GLU N 120.706 . 120.68 3.68 9.9436e-01 5403 1 1 1 1 45 GLN C 184.438 M 176.39 1.96 4.0236e-05 5403 1 1 1 1 45 GLN CA 55.403 . 56.62 2.19 5.7841e-01 5403 1 1 1 1 45 GLN CB 31.135 . 29.1 1.97 3.0161e-01 5403 1 1 1 1 45 GLN H 7.697 . 8.22 0.62 3.9892e-01 5403 1 1 1 1 45 GLN N 120.636 . 119.92 4.01 8.5829e-01 5403 1 1 1 1 56 ARG C 181.811 M 176.49 2.16 1.3762e-02 5403 1 1 1 1 56 ARG CA 54.496 . 56.95 2.41 3.0856e-01 5403 1 1 1 1 56 ARG CB 33.101 . 30.66 1.77 1.6786e-01 5403 1 1 1 1 56 ARG H 8.386 . 8.24 0.6 8.0775e-01 5403 1 1 1 1 56 ARG N 125.836 . 120.61 3.9 1.8025e-01 5403 1 1 1 1 60 TYR C 180.443 M 175.39 1.89 7.5054e-03 5403 1 1 1 1 60 TYR CA 57.190 . 58.02 2.64 7.5322e-01 5403 1 1 1 1 60 TYR CB 40.781 . 39.16 2.23 4.6728e-01 5403 1 1 1 1 60 TYR H 8.960 . 8.37 0.75 4.3148e-01 5403 1 1 1 1 60 TYR N 124.283 . 120.79 4.69 4.5641e-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 5403 1 1 1 1 12 ALA ALA 0.71 5403 1 1 1 1 12 ALA MET 0.25 5403 1 1 1 1 12 ALA LEU 0.02 5403 1 1 1 1 35 LYS MET 0.26 5403 1 1 1 1 35 LYS LYS 0.18 5403 1 1 1 1 35 LYS HIS 0.17 5403 1 1 1 1 35 LYS ARG 0.17 5403 1 1 1 1 35 LYS GLU 0.1 5403 1 1 1 1 35 LYS GLN 0.08 5403 1 1 1 1 35 LYS VAL 0.01 5403 1 1 1 1 37 ASP ASP 0.35 5403 1 1 1 1 37 ASP LEU 0.24 5403 1 1 1 1 37 ASP ASN 0.13 5403 1 1 1 1 37 ASP LYS 0.1 5403 1 1 1 1 37 ASP ARG 0.06 5403 1 1 1 1 37 ASP PHE 0.04 5403 1 1 1 1 37 ASP TYR 0.03 5403 1 1 1 1 40 GLU MET 0.21 5403 1 1 1 1 40 GLU LYS 0.19 5403 1 1 1 1 40 GLU ARG 0.17 5403 1 1 1 1 40 GLU HIS 0.15 5403 1 1 1 1 40 GLU GLU 0.13 5403 1 1 1 1 40 GLU GLN 0.08 5403 1 1 1 1 40 GLU VAL 0.03 5403 1 1 1 1 40 GLU ILE 0.01 5403 1 1 1 1 45 GLN HIS 0.19 5403 1 1 1 1 45 GLN ARG 0.19 5403 1 1 1 1 45 GLN MET 0.19 5403 1 1 1 1 45 GLN GLU 0.13 5403 1 1 1 1 45 GLN LYS 0.13 5403 1 1 1 1 45 GLN GLN 0.12 5403 1 1 1 1 45 GLN VAL 0.01 5403 1 1 1 1 56 ARG MET 0.3 5403 1 1 1 1 56 ARG LYS 0.22 5403 1 1 1 1 56 ARG GLN 0.21 5403 1 1 1 1 56 ARG HIS 0.09 5403 1 1 1 1 56 ARG ARG 0.09 5403 1 1 1 1 56 ARG GLU 0.04 5403 1 1 1 1 56 ARG VAL 0.01 5403 1 1 1 1 60 TYR PHE 0.24 5403 1 1 1 1 60 TYR TYR 0.2 5403 1 1 1 1 60 TYR LYS 0.16 5403 1 1 1 1 60 TYR LEU 0.15 5403 1 1 1 1 60 TYR ASP 0.12 5403 1 1 1 1 60 TYR ILE 0.04 5403 1 1 1 1 60 TYR ARG 0.03 5403 1 1 1 1 60 TYR ASN 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5403 _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 5403 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 5403 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5403 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5403 _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_