data_AVS_bmrb_pdb_report_16942 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16942 _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 49 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16942 1 1 1 1 77 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16942 1 1 1 1 113 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16942 1 1 1 1 114 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16942 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 49 HIS C 173.780 . 175.25 1.97 4.5555e-01 16942 1 1 1 1 49 HIS CA 58.677 . 56.52 2.31 3.5042e-01 16942 1 1 1 1 49 HIS CB 31.155 . 30.24 2.07 6.5847e-01 16942 1 1 1 1 49 HIS CD2 117.164 . 120.49 3.42 3.3079e-01 16942 1 1 1 1 49 HIS CE1 139.342 . 137.71 2.12 4.4141e-01 16942 1 1 1 1 49 HIS H 9.560 . 8.24 0.68 5.2237e-02 16942 1 1 1 1 49 HIS HA 4.158 . 4.61 0.43 2.9318e-01 16942 1 1 1 1 49 HIS HB2 2.841 . 3.1 0.36 4.7187e-01 16942 1 1 1 1 49 HIS HB3 3.194 . 3.04 0.38 6.8528e-01 16942 1 1 1 1 49 HIS HD2 6.354 . 7 0.43 1.3301e-01 16942 1 1 1 1 49 HIS HE1 7.877 . 7.95 0.48 8.7912e-01 16942 1 1 1 1 49 HIS N 120.140 . 119.69 4 9.1043e-01 16942 1 1 1 1 49 HIS ND1 234.529 A 195.02 18.51 3.2805e-02 16942 1 1 1 1 49 HIS NE2 172.311 . 182.41 14.4 4.8310e-01 16942 1 1 1 1 77 HIS C 175.785 . 175.25 1.97 7.8595e-01 16942 1 1 1 1 77 HIS CA 56.931 . 56.52 2.31 8.5878e-01 16942 1 1 1 1 77 HIS CB 31.675 . 30.24 2.07 4.8816e-01 16942 1 1 1 1 77 HIS CD2 116.540 . 120.49 3.42 2.4810e-01 16942 1 1 1 1 77 HIS CE1 140.886 . 137.71 2.12 1.3410e-01 16942 1 1 1 1 77 HIS H 7.157 . 8.24 0.68 1.1124e-01 16942 1 1 1 1 77 HIS HA 4.528 . 4.61 0.43 8.4876e-01 16942 1 1 1 1 77 HIS HB2 2.905 . 3.1 0.36 5.8805e-01 16942 1 1 1 1 77 HIS HB3 3.490 . 3.04 0.38 2.3633e-01 16942 1 1 1 1 77 HIS HD2 6.978 . 7 0.43 9.5920e-01 16942 1 1 1 1 77 HIS HE1 8.530 . 7.95 0.48 2.2692e-01 16942 1 1 1 1 77 HIS N 119.776 . 119.69 4 9.8285e-01 16942 1 1 1 1 77 HIS ND1 239.768 A 195.02 18.51 1.5627e-02 16942 1 1 1 1 77 HIS NE2 166.895 . 182.41 14.4 2.8129e-01 16942 1 1 1 1 113 HIS C 173.916 . 175.25 1.97 4.9831e-01 16942 1 1 1 1 113 HIS CA 59.604 . 56.52 2.31 1.8185e-01 16942 1 1 1 1 113 HIS CB 30.878 . 30.24 2.07 7.5792e-01 16942 1 1 1 1 113 HIS CD2 117.438 . 120.49 3.42 3.7218e-01 16942 1 1 1 1 113 HIS CE1 139.608 . 137.71 2.12 3.7064e-01 16942 1 1 1 1 113 HIS H 9.258 . 8.24 0.68 1.3438e-01 16942 1 1 1 1 113 HIS HA 4.052 . 4.61 0.43 1.9440e-01 16942 1 1 1 1 113 HIS HB2 3.335 . 3.1 0.36 5.1390e-01 16942 1 1 1 1 113 HIS HB3 2.867 . 3.04 0.38 6.4892e-01 16942 1 1 1 1 113 HIS HD2 6.322 . 7 0.43 1.1485e-01 16942 1 1 1 1 113 HIS HE1 7.798 . 7.95 0.48 7.5150e-01 16942 1 1 1 1 113 HIS N 118.220 . 119.69 4 7.1325e-01 16942 1 1 1 1 113 HIS ND1 237.086 A 195.02 18.51 2.3050e-02 16942 1 1 1 1 113 HIS NE2 170.641 . 182.41 14.4 4.1376e-01 16942 1 1 1 1 114 LYS C 175.933 . 176.64 2 7.2371e-01 16942 1 1 1 1 114 LYS CA 49.735 . 56.95 2.2 1.0397e-03 16942 1 1 1 1 114 LYS CB 33.083 . 32.79 1.78 8.6925e-01 16942 1 1 1 1 114 LYS CG 23.682 . 24.89 1.13 2.8506e-01 16942 1 1 1 1 114 LYS CD 29.979 . 28.96 1.08 3.4542e-01 16942 1 1 1 1 114 LYS CE 42.456 . 41.89 0.82 4.9004e-01 16942 1 1 1 1 114 LYS H 6.698 . 8.19 0.6 1.2895e-02 16942 1 1 1 1 114 LYS HA 3.637 . 4.27 0.44 1.5025e-01 16942 1 1 1 1 114 LYS HB2 0.248 S 1.78 0.25 8.8991e-10 16942 1 1 1 1 114 LYS HB3 -1.224 A 1.74 0.27 4.8880e-28 16942 1 1 1 1 114 LYS HG2 -1.268 A 1.37 0.26 3.4468e-24 16942 1 1 1 1 114 LYS HG3 0.489 . 1.35 0.28 2.1050e-03 16942 1 1 1 1 114 LYS HD2 1.098 . 1.61 0.22 1.9951e-02 16942 1 1 1 1 114 LYS HD3 1.098 . 1.6 0.22 2.2500e-02 16942 1 1 1 1 114 LYS HE2 2.667 . 2.92 0.19 1.8300e-01 16942 1 1 1 1 114 LYS HE3 2.621 . 2.91 0.2 1.4846e-01 16942 1 1 1 1 114 LYS N 128.240 . 121.05 3.77 5.6500e-02 16942 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 49 HIS HIS 0.59 16942 1 1 1 1 49 HIS TRP 0.4 16942 1 1 1 1 77 HIS HIS 0.58 16942 1 1 1 1 77 HIS TRP 0.41 16942 1 1 1 1 113 HIS HIS 0.5 16942 1 1 1 1 113 HIS TRP 0.49 16942 1 1 1 1 114 LYS GLY 0.49 16942 1 1 1 1 114 LYS LYS 0.33 16942 1 1 1 1 114 LYS ALA 0.14 16942 1 1 1 1 114 LYS ARG 0.03 16942 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16942 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 16942 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16942 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16942 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16942 _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_