data_AVS_bmrb_pdb_report_6348 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6348 _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 6348 1 1 1 1 1 MET Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 6348 1 1 1 1 31 HIS Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 6348 1 1 1 1 45 TRP Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 6348 1 1 1 1 1 ALA Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 6348 1 1 1 1 20 ARG Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 6348 1 1 1 1 30 HIS Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 6348 1 1 1 1 34 PHE Anomalous Consistent Consistent Indeterminable 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 6348 1 1 1 1 1 MET C 169.8 . 176.3 2.13 2.2759e-03 6348 1 1 1 1 1 MET CA 55.3 . 56.16 2.34 7.1323e-01 6348 1 1 1 1 1 MET CB 31.2 . 32.9 2.23 4.4586e-01 6348 1 1 1 1 1 MET CG 27.8 . 32.07 1.45 3.2313e-03 6348 1 1 1 1 1 MET N 87.6 M 120.1 3.88 5.4623e-17 6348 1 1 1 1 31 HIS C 173.0 . 175.19 2.14 3.0614e-01 6348 1 1 1 1 31 HIS CA 58.5 . 56.37 2.4 3.7481e-01 6348 1 1 1 1 31 HIS CB 23.4 M 29.95 2.15 2.3151e-03 6348 1 1 1 1 31 HIS CG 125.1 . 130.59 3.41 1.0740e-01 6348 1 1 1 1 31 HIS CD2 118.2 . 119.84 3.3 6.1921e-01 6348 1 1 1 1 31 HIS N 112.4 . 119.44 4.52 1.1935e-01 6348 1 1 1 1 31 HIS NE2 168.1 . 179.81 13.86 3.9818e-01 6348 1 1 1 1 45 TRP C 173.6 . 176.1 1.89 1.8592e-01 6348 1 1 1 1 45 TRP CA 54.0 . 57.71 2.65 1.6151e-01 6348 1 1 1 1 45 TRP CB 25.8 . 30.16 2.19 4.6495e-02 6348 1 1 1 1 45 TRP CG 105.3 M 110.37 1.55 1.0718e-03 6348 1 1 1 1 45 TRP CD1 126.1 . 126.16 1.76 9.7280e-01 6348 1 1 1 1 45 TRP CE2 136.3 . 137.38 2.86 7.0571e-01 6348 1 1 1 1 45 TRP N 118.6 . 121.87 4.58 4.7524e-01 6348 1 1 1 1 45 TRP NE1 133.7 . 129.48 2.56 9.9263e-02 6348 1 1 1 1 1 ALA C 171.2 . 177.8 2.18 2.4657e-03 6348 1 1 1 1 1 ALA CA 47.5 . 53.16 2.06 6.0038e-03 6348 1 1 1 1 1 ALA CB 16.3 . 18.9 1.85 1.5990e-01 6348 1 1 1 1 1 ALA N 77.1 M 123.23 3.7 1.1220e-35 6348 1 1 1 1 20 ARG C 171.4 . 176.49 2.16 1.8449e-02 6348 1 1 1 1 20 ARG CA 56.9 . 56.95 2.41 9.8345e-01 6348 1 1 1 1 20 ARG CB 26.8 . 30.66 1.77 2.9199e-02 6348 1 1 1 1 20 ARG CG 25.5 . 27.31 1.65 2.7265e-01 6348 1 1 1 1 20 ARG CD 41.1 . 43.1 1.1 6.9037e-02 6348 1 1 1 1 20 ARG CZ 156.2 M 159.01 0.87 1.2384e-03 6348 1 1 1 1 20 ARG NE 81.2 . 89.8 12.83 5.0266e-01 6348 1 1 1 1 20 ARG NH1 76.6 . 74.78 11.38 8.7294e-01 6348 1 1 1 1 20 ARG NH2 70.1 . 75.84 11.44 6.1584e-01 6348 1 1 1 1 30 HIS C 173.2 . 175.19 2.14 3.5242e-01 6348 1 1 1 1 30 HIS CA 57.8 . 56.37 2.4 5.5129e-01 6348 1 1 1 1 30 HIS CB 23.4 M 29.95 2.15 2.3151e-03 6348 1 1 1 1 30 HIS CG 125.2 . 130.59 3.41 1.1396e-01 6348 1 1 1 1 30 HIS CD2 118.8 . 119.84 3.3 7.5265e-01 6348 1 1 1 1 30 HIS N 113.1 . 119.44 4.52 1.6072e-01 6348 1 1 1 1 30 HIS NE2 169.0 . 179.81 13.86 4.3543e-01 6348 1 1 1 1 34 PHE C 175.8 . 175.49 2.13 8.8428e-01 6348 1 1 1 1 34 PHE CA 58.3 . 58.25 2.73 9.8539e-01 6348 1 1 1 1 34 PHE CB 34.9 . 39.95 2.04 1.3305e-02 6348 1 1 1 1 34 PHE CG 134.7 M 138.35 1.12 1.1183e-03 6348 1 1 1 1 34 PHE N 121.5 . 120.69 4.18 8.4635e-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 6348 1 1 1 1 1 MET ARG 0.53 6348 1 1 1 1 1 MET LYS 0.38 6348 1 1 1 1 1 MET GLN 0.06 6348 1 1 1 1 1 MET MET 0.01 6348 1 1 1 1 31 HIS TRP 0.55 6348 1 1 1 1 31 HIS HIS 0.38 6348 1 1 1 1 31 HIS ALA 0.05 6348 1 1 1 1 45 TRP TRP 0.71 6348 1 1 1 1 45 TRP ALA 0.27 6348 1 1 1 1 45 TRP HIS 0.01 6348 1 1 1 1 1 ALA GLY 0.92 6348 1 1 1 1 1 ALA ALA 0.06 6348 1 1 1 1 20 ARG GLY 0.62 6348 1 1 1 1 20 ARG ARG 0.3 6348 1 1 1 1 20 ARG ALA 0.07 6348 1 1 1 1 30 HIS TRP 0.57 6348 1 1 1 1 30 HIS HIS 0.33 6348 1 1 1 1 30 HIS ALA 0.08 6348 1 1 1 1 34 PHE TYR 0.4 6348 1 1 1 1 34 PHE TRP 0.32 6348 1 1 1 1 34 PHE HIS 0.26 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6348 _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 6348 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 6348 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6348 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6348 _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_