data_AVS_bmrb_pdb_report_16306 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16306 _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 46 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE22 > HA" 0.9976 16306 1 1 1 1 49 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 16306 1 1 1 1 49 PHE . . . . . . "HA > HB3" 0.9955 16306 1 1 1 1 49 PHE . . . . . . "HD1 > HB2" 0.9990 16306 1 1 1 1 49 PHE . . . . . . "HD2 > HB2" 0.9994 16306 1 1 1 1 49 PHE . . . . . . "HD1 > HB3" 0.9995 16306 1 1 1 1 49 PHE . . . . . . "HD2 > HB3" 0.9994 16306 1 1 1 1 65 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16306 1 1 1 1 86 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16306 1 1 1 1 120 VAL Anomalous Consistent Consistent Anomalous Anomalous Consistent . . 16306 1 1 1 2 1 HEB UNSUPPORTED . . . . . . . 16306 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 46 GLN C 179.9 . 176.31 1.95 6.5618e-02 16306 1 1 1 1 46 GLN CA 58.9 . 56.57 2.14 2.7625e-01 16306 1 1 1 1 46 GLN CB 29.3 . 29.19 1.82 9.5181e-01 16306 1 1 1 1 46 GLN CG 33.8 . 33.76 1.11 9.7125e-01 16306 1 1 1 1 46 GLN H 10.66 S 8.22 0.59 3.5404e-05 16306 1 1 1 1 46 GLN HA 6.96 A 4.27 0.44 9.7386e-10 16306 1 1 1 1 46 GLN HB2 3.35 S 2.05 0.25 1.9929e-07 16306 1 1 1 1 46 GLN HB3 2.85 . 2.02 0.28 3.0339e-03 16306 1 1 1 1 46 GLN HG2 2.7 . 2.32 0.27 1.5931e-01 16306 1 1 1 1 46 GLN HG3 1.78 . 2.29 0.29 7.8642e-02 16306 1 1 1 1 46 GLN HE21 8.45 . 7.24 0.45 7.1690e-03 16306 1 1 1 1 46 GLN HE22 5.7 . 7.02 0.44 2.6998e-03 16306 1 1 1 1 46 GLN N 124.6 . 119.89 3.6 1.9076e-01 16306 1 1 1 1 46 GLN NE2 111.9 . 111.87 1.72 9.8608e-01 16306 1 1 1 1 49 PHE C 177.1 . 175.42 1.99 3.9855e-01 16306 1 1 1 1 49 PHE CA 61.2 . 58.08 2.57 2.2474e-01 16306 1 1 1 1 49 PHE CB 40.4 . 39.99 2.09 8.4448e-01 16306 1 1 1 1 49 PHE CE1 129.7 . 130.71 1.3 4.3720e-01 16306 1 1 1 1 49 PHE CE2 129.7 . 130.76 1.13 3.4822e-01 16306 1 1 1 1 49 PHE CZ 130.2 . 129.21 1.43 4.8874e-01 16306 1 1 1 1 49 PHE H 10.57 . 8.36 0.72 2.1446e-03 16306 1 1 1 1 49 PHE HA 2.74 S 4.63 0.57 9.1385e-04 16306 1 1 1 1 49 PHE HB2 4.01 . 3 0.37 6.3386e-03 16306 1 1 1 1 49 PHE HB3 4.35 S 2.93 0.4 3.8523e-04 16306 1 1 1 1 49 PHE HD1 3.76 A 7.06 0.31 1.8367e-26 16306 1 1 1 1 49 PHE HD2 3.76 A 7.06 0.31 1.8367e-26 16306 1 1 1 1 49 PHE HE1 4.54 S 7.08 0.31 2.5364e-16 16306 1 1 1 1 49 PHE HE2 4.54 S 7.08 0.32 2.0630e-15 16306 1 1 1 1 49 PHE HZ 5.55 S 7 0.42 5.5566e-04 16306 1 1 1 1 49 PHE N 122.5 . 120.45 4.18 6.2383e-01 16306 1 1 1 1 65 MET C 181.5 . 176.18 2.09 1.0914e-02 16306 1 1 1 1 65 MET CA 58.3 . 56.11 2.23 3.2607e-01 16306 1 1 1 1 65 MET CB 36.9 . 32.99 2.24 8.0892e-02 16306 1 1 1 1 65 MET CG 33.8 . 32.01 1.24 1.4887e-01 16306 1 1 1 1 65 MET CE 18.5 . 17.07 1.58 3.6543e-01 16306 1 1 1 1 65 MET H 8.87 . 8.26 0.6 3.0931e-01 16306 1 1 1 1 65 MET HA 5.64 . 4.41 0.48 1.0392e-02 16306 1 1 1 1 65 MET HB2 3.66 S 2.03 0.34 1.6339e-06 16306 1 1 1 1 65 MET HB3 4.09 A 1.99 0.34 6.5550e-10 16306 1 1 1 1 65 MET HG2 2.49 . 2.42 0.35 8.4148e-01 16306 1 1 1 1 65 MET HG3 3.43 . 2.39 0.38 6.2032e-03 16306 1 1 1 1 65 MET HE1 -0.09 S 1.89 0.46 1.6748e-05 16306 1 1 1 1 65 MET HE2 -0.09 S 1.89 0.46 1.6748e-05 16306 1 1 1 1 65 MET HE3 -0.09 S 1.89 0.46 1.6748e-05 16306 1 1 1 1 65 MET N 122.7 . 120.09 3.57 4.6472e-01 16306 1 1 1 1 86 ILE C 176.1 . 175.85 1.92 8.9640e-01 16306 1 1 1 1 86 ILE CA 65.6 . 61.61 2.68 1.3654e-01 16306 1 1 1 1 86 ILE CB 36.1 . 38.63 2.02 2.1040e-01 16306 1 1 1 1 86 ILE CG1 28.3 . 27.71 1.68 7.2545e-01 16306 1 1 1 1 86 ILE CG2 15.9 . 17.53 1.36 2.3071e-01 16306 1 1 1 1 86 ILE CD1 11.9 . 13.43 1.67 3.5958e-01 16306 1 1 1 1 86 ILE H 7.08 . 8.28 0.68 7.7613e-02 16306 1 1 1 1 86 ILE HA 3.19 . 4.18 0.56 7.7085e-02 16306 1 1 1 1 86 ILE HB 0.23 S 1.78 0.29 9.0503e-08 16306 1 1 1 1 86 ILE HG12 -0.42 S 1.28 0.4 2.1377e-05 16306 1 1 1 1 86 ILE HG13 0.23 . 1.19 0.41 1.9208e-02 16306 1 1 1 1 86 ILE HG21 -1.01 S 0.77 0.27 4.3221e-11 16306 1 1 1 1 86 ILE HG22 -1.01 S 0.77 0.27 4.3221e-11 16306 1 1 1 1 86 ILE HG23 -1.01 S 0.77 0.27 4.3221e-11 16306 1 1 1 1 86 ILE HD11 -1.23 A 0.68 0.29 4.5120e-11 16306 1 1 1 1 86 ILE HD12 -1.23 A 0.68 0.29 4.5120e-11 16306 1 1 1 1 86 ILE HD13 -1.23 A 0.68 0.29 4.5120e-11 16306 1 1 1 1 86 ILE N 116.2 . 121.46 4.28 2.1908e-01 16306 1 1 1 1 120 VAL C 178.3 . 175.62 1.9 1.5838e-01 16306 1 1 1 1 120 VAL CA 70.8 A 62.49 2.86 3.6656e-03 16306 1 1 1 1 120 VAL CB 33.9 . 32.73 1.79 5.1335e-01 16306 1 1 1 1 120 VAL CG1 24.6 . 21.49 1.36 2.2210e-02 16306 1 1 1 1 120 VAL CG2 26.3 . 21.26 1.56 1.2346e-03 16306 1 1 1 1 120 VAL H 10.07 . 8.29 0.67 7.8906e-03 16306 1 1 1 1 120 VAL HA 7.49 A 4.19 0.58 1.2730e-08 16306 1 1 1 1 120 VAL HB 3.61 A 1.98 0.32 3.5105e-07 16306 1 1 1 1 120 VAL HG11 4.15 A 0.83 0.26 2.4355e-37 16306 1 1 1 1 120 VAL HG12 4.15 A 0.83 0.26 2.4355e-37 16306 1 1 1 1 120 VAL HG13 4.15 A 0.83 0.26 2.4355e-37 16306 1 1 1 1 120 VAL HG21 3.78 A 0.8 0.28 1.8827e-26 16306 1 1 1 1 120 VAL HG22 3.78 A 0.8 0.28 1.8827e-26 16306 1 1 1 1 120 VAL HG23 3.78 A 0.8 0.28 1.8827e-26 16306 1 1 1 1 120 VAL N 122.2 . 121.14 4.54 8.1539e-01 16306 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 46 GLN GLN 0.38 16306 1 1 1 1 46 GLN LYS 0.38 16306 1 1 1 1 46 GLN GLU 0.1 16306 1 1 1 1 46 GLN MET 0.04 16306 1 1 1 1 46 GLN ARG 0.04 16306 1 1 1 1 46 GLN ILE 0.02 16306 1 1 1 1 49 PHE PHE 0.72 16306 1 1 1 1 49 PHE TYR 0.27 16306 1 1 1 1 65 MET MET 0.79 16306 1 1 1 1 65 MET ALA 0.18 16306 1 1 1 1 65 MET ILE 0.01 16306 1 1 1 1 86 ILE ILE 0.99 16306 1 1 1 1 120 VAL VAL 0.99 16306 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16306 _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 16306 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16306 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16306 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16306 _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_