data_AVS_bmrb_pdb_report_11244 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11244 _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 26 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 11244 1 1 1 1 26 LYS . . . . . . "HE3 > HB3" 0.9974 11244 1 1 1 1 26 LYS . . . . . . "HE3 > HG2" 0.9993 11244 1 1 1 1 32 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HE2" 0.9935 11244 1 1 1 1 32 LYS . . . . . . "HA > HE3" 0.9935 11244 1 1 1 1 44 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 11244 1 1 1 1 44 LYS . . . . . . "HE3 > HB2" 0.9970 11244 1 1 1 1 44 LYS . . . . . . "HE2 > HB3" 0.9957 11244 1 1 1 1 44 LYS . . . . . . "HE3 > HB3" 0.9974 11244 1 1 1 1 44 LYS . . . . . . "HE2 > HG3" 0.9987 11244 1 1 1 1 44 LYS . . . . . . "HE2 > HD2" 0.9981 11244 1 1 1 1 44 LYS . . . . . . "HE2 > HD3" 0.9989 11244 1 1 1 1 46 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11244 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 26 LYS C 177.795 . 176.46 2.05 5.1490e-01 11244 1 1 1 1 26 LYS CA 56.257 . 56.84 2.25 7.9555e-01 11244 1 1 1 1 26 LYS CB 31.691 . 32.83 1.88 5.4461e-01 11244 1 1 1 1 26 LYS CG 24.159 . 24.91 1.31 5.6645e-01 11244 1 1 1 1 26 LYS CD 27.396 . 28.78 1.39 3.1940e-01 11244 1 1 1 1 26 LYS CE 41.380 . 41.78 0.98 6.8315e-01 11244 1 1 1 1 26 LYS H 8.767 . 8.22 0.64 3.9272e-01 11244 1 1 1 1 26 LYS HA 3.985 . 4.28 0.45 5.1211e-01 11244 1 1 1 1 26 LYS HB2 1.493 . 1.79 0.25 2.3483e-01 11244 1 1 1 1 26 LYS HB3 1.950 . 1.78 0.26 5.1321e-01 11244 1 1 1 1 26 LYS HG2 1.651 . 1.38 0.27 3.1552e-01 11244 1 1 1 1 26 LYS HG3 0.935 . 1.37 0.29 1.3361e-01 11244 1 1 1 1 26 LYS HD2 1.298 . 1.61 0.25 2.1203e-01 11244 1 1 1 1 26 LYS HD3 0.828 . 1.61 0.25 1.7600e-03 11244 1 1 1 1 26 LYS HE2 2.219 S 2.93 0.2 3.7798e-04 11244 1 1 1 1 26 LYS HE3 1.421 A 2.93 0.2 4.5229e-14 11244 1 1 1 1 26 LYS N 115.773 . 121.16 4.11 1.8996e-01 11244 1 1 1 1 32 LYS C 173.100 . 176.46 2.05 1.0121e-01 11244 1 1 1 1 32 LYS CA 57.618 . 56.84 2.25 7.2951e-01 11244 1 1 1 1 32 LYS CB 29.716 . 32.83 1.88 9.7644e-02 11244 1 1 1 1 32 LYS CG 26.349 . 24.91 1.31 2.7200e-01 11244 1 1 1 1 32 LYS CD 29.467 . 28.78 1.39 6.2113e-01 11244 1 1 1 1 32 LYS CE 42.124 . 41.78 0.98 7.2557e-01 11244 1 1 1 1 32 LYS H 5.298 A 8.22 0.64 4.9801e-06 11244 1 1 1 1 32 LYS HA 2.447 S 4.28 0.45 4.6345e-05 11244 1 1 1 1 32 LYS HB2 1.926 . 1.79 0.25 5.8644e-01 11244 1 1 1 1 32 LYS HB3 1.779 . 1.78 0.26 9.9693e-01 11244 1 1 1 1 32 LYS HG2 1.093 . 1.38 0.27 2.8780e-01 11244 1 1 1 1 32 LYS HG3 1.263 . 1.37 0.29 7.1215e-01 11244 1 1 1 1 32 LYS HD2 1.824 . 1.61 0.25 3.9200e-01 11244 1 1 1 1 32 LYS HD3 1.749 . 1.61 0.25 5.7821e-01 11244 1 1 1 1 32 LYS HE2 3.132 . 2.93 0.2 3.1250e-01 11244 1 1 1 1 32 LYS HE3 3.085 . 2.93 0.2 4.3834e-01 11244 1 1 1 1 32 LYS N 113.271 . 121.16 4.11 5.4926e-02 11244 1 1 1 1 44 LYS C 174.500 . 176.46 2.05 3.3902e-01 11244 1 1 1 1 44 LYS CA 52.631 . 56.84 2.25 6.1392e-02 11244 1 1 1 1 44 LYS CB 34.927 . 32.83 1.88 2.6467e-01 11244 1 1 1 1 44 LYS CG 22.955 . 24.91 1.31 1.3560e-01 11244 1 1 1 1 44 LYS CD 28.541 . 28.78 1.39 8.6348e-01 11244 1 1 1 1 44 LYS CE 40.356 . 41.78 0.98 1.4621e-01 11244 1 1 1 1 44 LYS H 7.082 . 8.22 0.64 7.5383e-02 11244 1 1 1 1 44 LYS HA 4.977 . 4.28 0.45 1.2141e-01 11244 1 1 1 1 44 LYS HB2 1.739 . 1.79 0.25 8.3835e-01 11244 1 1 1 1 44 LYS HB3 1.450 . 1.78 0.26 2.0436e-01 11244 1 1 1 1 44 LYS HG2 -0.217 S 1.38 0.27 3.3225e-09 11244 1 1 1 1 44 LYS HG3 0.699 . 1.37 0.29 2.0679e-02 11244 1 1 1 1 44 LYS HD2 0.556 S 1.61 0.25 2.4867e-05 11244 1 1 1 1 44 LYS HD3 1.339 . 1.61 0.25 2.7836e-01 11244 1 1 1 1 44 LYS HE2 0.464 A 2.93 0.2 6.2447e-35 11244 1 1 1 1 44 LYS HE3 1.340 A 2.93 0.2 1.8651e-15 11244 1 1 1 1 44 LYS N 117.132 . 121.16 4.11 3.2706e-01 11244 1 1 1 1 46 VAL C 175.959 . 175.69 2.03 8.9458e-01 11244 1 1 1 1 46 VAL CA 70.120 A 62.48 3.04 1.1966e-02 11244 1 1 1 1 46 VAL CB 29.085 . 32.66 1.91 6.1244e-02 11244 1 1 1 1 46 VAL CG1 21.407 . 21.38 1.53 9.8592e-01 11244 1 1 1 1 46 VAL CG2 24.580 . 21.31 1.76 6.3176e-02 11244 1 1 1 1 46 VAL H 9.086 . 8.29 0.71 2.6223e-01 11244 1 1 1 1 46 VAL HA 3.796 . 4.16 0.57 5.2309e-01 11244 1 1 1 1 46 VAL HB 2.386 . 1.99 0.33 2.3014e-01 11244 1 1 1 1 46 VAL HG11 0.936 . 0.84 0.27 7.2217e-01 11244 1 1 1 1 46 VAL HG12 0.936 . 0.84 0.27 7.2217e-01 11244 1 1 1 1 46 VAL HG13 0.936 . 0.84 0.27 7.2217e-01 11244 1 1 1 1 46 VAL HG21 1.172 . 0.83 0.29 2.3827e-01 11244 1 1 1 1 46 VAL HG22 1.172 . 0.83 0.29 2.3827e-01 11244 1 1 1 1 46 VAL HG23 1.172 . 0.83 0.29 2.3827e-01 11244 1 1 1 1 46 VAL N 119.482 . 121.02 4.96 7.5650e-01 11244 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 26 LYS CYS 0.37 11244 1 1 1 1 26 LYS LYS 0.36 11244 1 1 1 1 26 LYS ARG 0.24 11244 1 1 1 1 26 LYS MET 0.01 11244 1 1 1 1 32 LYS ARG 0.38 11244 1 1 1 1 32 LYS CYS 0.37 11244 1 1 1 1 32 LYS LYS 0.22 11244 1 1 1 1 32 LYS GLY 0.01 11244 1 1 1 1 44 LYS CYS 0.63 11244 1 1 1 1 44 LYS LYS 0.17 11244 1 1 1 1 44 LYS ALA 0.15 11244 1 1 1 1 44 LYS MET 0.03 11244 1 1 1 1 46 VAL VAL 0.93 11244 1 1 1 1 46 VAL CYS 0.06 11244 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11244 _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 11244 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11244 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11244 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11244 _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_