data_AVS_bmrb_pdb_report_5269 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5269 _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 47 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE22 > HA" 0.9976 5269 1 1 1 1 66 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5269 1 1 1 1 87 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5269 1 1 1 1 121 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5269 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 5269 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 47 GLN C 178.5 . 176.31 1.95 2.6140e-01 5269 1 1 1 1 47 GLN CA 57.0 . 56.57 2.14 8.4075e-01 5269 1 1 1 1 47 GLN CB 27.5 . 29.19 1.82 3.5311e-01 5269 1 1 1 1 47 GLN CG 31.8 . 33.76 1.11 7.7435e-02 5269 1 1 1 1 47 GLN H 10.47 S 8.22 0.59 1.3698e-04 5269 1 1 1 1 47 GLN HA 6.76 A 4.27 0.44 1.5218e-08 5269 1 1 1 1 47 GLN HB2 3.25 S 2.05 0.25 1.5867e-06 5269 1 1 1 1 47 GLN HB3 2.77 . 2.02 0.28 7.3937e-03 5269 1 1 1 1 47 GLN HG2 2.82 . 2.32 0.27 6.4047e-02 5269 1 1 1 1 47 GLN HG3 1.88 . 2.29 0.29 1.5742e-01 5269 1 1 1 1 47 GLN HE21 8.66 . 7.24 0.45 1.6019e-03 5269 1 1 1 1 47 GLN HE22 6.08 . 7.02 0.44 3.2650e-02 5269 1 1 1 1 47 GLN N 124.0 . 119.89 3.6 2.5359e-01 5269 1 1 1 1 47 GLN NE2 111.0 . 111.87 1.72 6.1299e-01 5269 1 1 1 1 66 MET C 179.9 . 176.18 2.09 7.5092e-02 5269 1 1 1 1 66 MET CA 57.7 . 56.11 2.23 4.7584e-01 5269 1 1 1 1 66 MET CB 34.6 . 32.99 2.24 4.7230e-01 5269 1 1 1 1 66 MET CG 31.7 . 32.01 1.24 8.0259e-01 5269 1 1 1 1 66 MET CE 17.5 . 17.07 1.58 7.8551e-01 5269 1 1 1 1 66 MET H 8.62 . 8.26 0.6 5.4851e-01 5269 1 1 1 1 66 MET HA 5.82 . 4.41 0.48 3.3087e-03 5269 1 1 1 1 66 MET HB2 3.97 A 2.03 0.34 1.1574e-08 5269 1 1 1 1 66 MET HB3 3.36 A 1.99 0.34 5.5917e-05 5269 1 1 1 1 66 MET HG2 3.34 . 2.42 0.35 8.5744e-03 5269 1 1 1 1 66 MET HG3 2.71 . 2.39 0.38 3.9973e-01 5269 1 1 1 1 66 MET HE1 0.45 . 1.89 0.46 1.7455e-03 5269 1 1 1 1 66 MET HE2 0.45 . 1.89 0.46 1.7455e-03 5269 1 1 1 1 66 MET HE3 0.45 . 1.89 0.46 1.7455e-03 5269 1 1 1 1 66 MET N 116.1 . 120.09 3.57 2.6372e-01 5269 1 1 1 1 87 VAL C 175.9 . 175.62 1.9 8.8284e-01 5269 1 1 1 1 87 VAL CA 64.5 . 62.49 2.86 4.8218e-01 5269 1 1 1 1 87 VAL CB 27.5 . 32.73 1.79 3.4803e-03 5269 1 1 1 1 87 VAL CG1 17.2 . 21.49 1.36 1.6082e-03 5269 1 1 1 1 87 VAL CG2 21.1 . 21.26 1.56 9.1831e-01 5269 1 1 1 1 87 VAL H 6.64 . 8.29 0.67 1.3790e-02 5269 1 1 1 1 87 VAL HA 2.71 . 4.19 0.58 1.0719e-02 5269 1 1 1 1 87 VAL HB 0.21 S 1.98 0.32 3.1796e-08 5269 1 1 1 1 87 VAL HG11 -1.33 A 0.83 0.26 9.7581e-17 5269 1 1 1 1 87 VAL HG12 -1.33 A 0.83 0.26 9.7581e-17 5269 1 1 1 1 87 VAL HG13 -1.33 A 0.83 0.26 9.7581e-17 5269 1 1 1 1 87 VAL HG21 -0.83 S 0.8 0.28 5.8347e-09 5269 1 1 1 1 87 VAL HG22 -0.83 S 0.8 0.28 5.8347e-09 5269 1 1 1 1 87 VAL HG23 -0.83 S 0.8 0.28 5.8347e-09 5269 1 1 1 1 87 VAL N 115.9 . 121.14 4.54 2.4842e-01 5269 1 1 1 1 121 VAL C 176.2 . 175.62 1.9 7.6017e-01 5269 1 1 1 1 121 VAL CA 68.2 . 62.49 2.86 4.5879e-02 5269 1 1 1 1 121 VAL CB 31.7 . 32.73 1.79 5.6501e-01 5269 1 1 1 1 121 VAL CG1 22.1 . 21.49 1.36 6.5377e-01 5269 1 1 1 1 121 VAL CG2 25.7 . 21.26 1.56 4.4251e-03 5269 1 1 1 1 121 VAL H 9.07 . 8.29 0.67 2.4435e-01 5269 1 1 1 1 121 VAL HA 6.95 A 4.19 0.58 1.9492e-06 5269 1 1 1 1 121 VAL HB 3.39 A 1.98 0.32 1.0518e-05 5269 1 1 1 1 121 VAL HG11 3.46 A 0.83 0.26 4.7216e-24 5269 1 1 1 1 121 VAL HG12 3.46 A 0.83 0.26 4.7216e-24 5269 1 1 1 1 121 VAL HG13 3.46 A 0.83 0.26 4.7216e-24 5269 1 1 1 1 121 VAL HG21 3.64 A 0.8 0.28 3.5652e-24 5269 1 1 1 1 121 VAL HG22 3.64 A 0.8 0.28 3.5652e-24 5269 1 1 1 1 121 VAL HG23 3.64 A 0.8 0.28 3.5652e-24 5269 1 1 1 1 121 VAL N 121.4 . 121.14 4.54 9.5433e-01 5269 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 47 GLN ARG 0.5 5269 1 1 1 1 47 GLN LYS 0.29 5269 1 1 1 1 47 GLN GLN 0.14 5269 1 1 1 1 47 GLN MET 0.05 5269 1 1 1 1 66 MET MET 0.92 5269 1 1 1 1 66 MET ALA 0.05 5269 1 1 1 1 66 MET ILE 0.02 5269 1 1 1 1 87 VAL ILE 0.93 5269 1 1 1 1 87 VAL VAL 0.06 5269 1 1 1 1 121 VAL VAL 0.99 5269 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5269 _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 5269 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5269 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5269 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5269 _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_