data_AVS_bmrb_pdb_report_7286 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7286 _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 7286 1 1 1 1 41 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HG2" 1.0000 7286 1 1 1 1 41 GLN . . . . . . "HA > HG3" 0.9995 7286 1 1 1 1 42 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 7286 1 1 1 1 147 PHE 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 7286 1 1 1 1 41 GLN C 174.114 . 176.39 1.96 2.4555e-01 7286 1 1 1 1 41 GLN CA 53.334 . 56.62 2.19 1.3350e-01 7286 1 1 1 1 41 GLN CB 30.194 . 29.1 1.97 5.7867e-01 7286 1 1 1 1 41 GLN CG 33.513 . 33.72 1.1 8.5073e-01 7286 1 1 1 1 41 GLN CD 179.825 . 179.68 1.17 9.0137e-01 7286 1 1 1 1 41 GLN H 7.915 . 8.22 0.62 6.2276e-01 7286 1 1 1 1 41 GLN HA 1.968 M 4.28 0.44 1.4839e-07 7286 1 1 1 1 41 GLN HB2 1.362 . 2.05 0.28 1.4005e-02 7286 1 1 1 1 41 GLN HB3 1.362 . 2.04 0.29 1.9391e-02 7286 1 1 1 1 41 GLN HG2 2.028 . 2.32 0.29 3.1398e-01 7286 1 1 1 1 41 GLN HG3 2.028 . 2.32 0.29 3.1398e-01 7286 1 1 1 1 41 GLN HE21 7.662 . 7.17 0.46 2.8482e-01 7286 1 1 1 1 41 GLN HE22 5.885 . 7.07 0.49 1.5590e-02 7286 1 1 1 1 41 GLN N 119.541 . 119.92 4.01 9.2470e-01 7286 1 1 1 1 41 GLN NE2 113.224 . 111.81 2.2 5.2040e-01 7286 1 1 1 1 42 PRO C 175.850 . 176.7 1.69 6.1499e-01 7286 1 1 1 1 42 PRO CA 61.871 . 63.3 1.64 3.8357e-01 7286 1 1 1 1 42 PRO CB 31.369 . 31.81 1.54 7.7460e-01 7286 1 1 1 1 42 PRO CG 25.883 . 27.14 1.18 2.8676e-01 7286 1 1 1 1 42 PRO CD 50.093 . 50.28 1.04 8.5730e-01 7286 1 1 1 1 42 PRO HA 4.160 . 4.41 0.36 4.8740e-01 7286 1 1 1 1 42 PRO HB2 0.996 . 2.05 0.39 6.8807e-03 7286 1 1 1 1 42 PRO HB3 -0.237 M 2.05 0.39 4.5157e-09 7286 1 1 1 1 42 PRO HG2 1.658 . 1.93 0.36 4.4992e-01 7286 1 1 1 1 42 PRO HG3 1.540 . 1.92 0.37 3.0441e-01 7286 1 1 1 1 42 PRO HD2 2.886 . 3.64 0.36 3.6220e-02 7286 1 1 1 1 42 PRO HD3 2.381 . 3.63 0.4 1.7932e-03 7286 1 1 1 1 147 PHE C 177.489 . 175.49 2.13 3.4799e-01 7286 1 1 1 1 147 PHE CA 62.188 . 58.25 2.73 1.4916e-01 7286 1 1 1 1 147 PHE CB 40.474 . 39.95 2.04 7.9728e-01 7286 1 1 1 1 147 PHE CD1 134.140 M 131.38 1.38 4.5500e-02 7286 1 1 1 1 147 PHE CD2 134.140 . 131.33 1.48 5.7611e-02 7286 1 1 1 1 147 PHE H 8.809 . 8.42 0.74 5.9911e-01 7286 1 1 1 1 147 PHE HA 4.101 . 4.62 0.58 3.7088e-01 7286 1 1 1 1 147 PHE HB2 3.174 . 2.99 0.37 6.1898e-01 7286 1 1 1 1 147 PHE HB3 2.988 . 2.97 0.38 9.6222e-01 7286 1 1 1 1 147 PHE HD1 7.350 . 6.91 0.82 5.9155e-01 7286 1 1 1 1 147 PHE HD2 7.350 . 6.89 0.86 5.9273e-01 7286 1 1 1 1 147 PHE N 124.470 . 120.69 4.18 3.6583e-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 7286 1 1 1 1 41 GLN GLN 0.84 7286 1 1 1 1 41 GLN GLU 0.14 7286 1 1 1 1 42 PRO PRO 0.99 7286 1 1 1 1 147 PHE TYR 0.85 7286 1 1 1 1 147 PHE PHE 0.14 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7286 _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 7286 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 7286 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7286 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7286 _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_