data_AVS_bmrb_pdb_report_6901 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6901 _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 6901 1 1 1 1 33 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6901 1 1 1 1 37 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6901 1 1 1 1 69 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6901 1 1 1 1 87 ASP Anomalous Consistent Consistent Anomalous Consistent 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 6901 1 1 1 1 33 GLN C 178.287 . 176.39 1.96 3.3312e-01 6901 1 1 1 1 33 GLN CA 59.808 . 56.62 2.19 1.4547e-01 6901 1 1 1 1 33 GLN CB 28.561 . 29.1 1.97 7.8439e-01 6901 1 1 1 1 33 GLN CG 31.858 . 33.72 1.1 9.0507e-02 6901 1 1 1 1 33 GLN CD 179.367 . 179.68 1.17 7.8907e-01 6901 1 1 1 1 33 GLN H 7.911 . 8.22 0.62 6.1821e-01 6901 1 1 1 1 33 GLN HA 3.958 . 4.28 0.44 4.6428e-01 6901 1 1 1 1 33 GLN HB2 1.922 . 2.05 0.28 6.4757e-01 6901 1 1 1 1 33 GLN HB3 2.325 . 2.04 0.29 3.2573e-01 6901 1 1 1 1 33 GLN HG2 1.847 . 2.32 0.29 1.0288e-01 6901 1 1 1 1 33 GLN HG3 -0.229 M 2.32 0.29 1.5002e-18 6901 1 1 1 1 33 GLN HE21 6.616 . 7.17 0.46 2.2846e-01 6901 1 1 1 1 33 GLN HE22 6.962 . 7.07 0.49 8.2555e-01 6901 1 1 1 1 33 GLN N 119.356 . 119.92 4.01 8.8815e-01 6901 1 1 1 1 33 GLN NE2 108.605 . 111.81 2.2 1.4517e-01 6901 1 1 1 1 37 ILE C 177.857 . 175.82 1.95 2.9620e-01 6901 1 1 1 1 37 ILE CA 61.651 . 61.59 2.78 9.8249e-01 6901 1 1 1 1 37 ILE CB 34.818 . 38.58 2.09 7.1861e-02 6901 1 1 1 1 37 ILE CG1 27.399 . 27.65 2.32 9.1385e-01 6901 1 1 1 1 37 ILE CG2 17.424 . 17.36 1.6 9.6809e-01 6901 1 1 1 1 37 ILE CD1 8.107 . 13.41 1.91 5.4958e-03 6901 1 1 1 1 37 ILE H 8.115 . 8.26 0.71 8.3818e-01 6901 1 1 1 1 37 ILE HA 4.086 . 4.2 0.56 8.3869e-01 6901 1 1 1 1 37 ILE HB 2.977 M 1.8 0.31 1.4659e-04 6901 1 1 1 1 37 ILE HG2 0.985 . 0.8 0.29 5.2352e-01 6901 1 1 1 1 37 ILE HG12 1.473 . 1.3 0.4 6.6538e-01 6901 1 1 1 1 37 ILE HG13 2.596 S 1.24 0.4 6.9893e-04 6901 1 1 1 1 37 ILE HD1 0.714 . 0.7 0.3 9.6278e-01 6901 1 1 1 1 37 ILE N 117.710 . 121.6 4.72 4.0985e-01 6901 1 1 1 1 69 ASP C 177.227 . 176.41 1.77 6.4438e-01 6901 1 1 1 1 69 ASP CA 52.867 . 54.52 2.1 4.3120e-01 6901 1 1 1 1 69 ASP CB 40.879 . 40.7 1.67 9.1464e-01 6901 1 1 1 1 69 ASP H 8.702 . 8.33 0.57 5.1399e-01 6901 1 1 1 1 69 ASP HA 4.380 . 4.61 0.31 4.5813e-01 6901 1 1 1 1 69 ASP HB2 0.578 M 2.74 0.29 8.9750e-14 6901 1 1 1 1 69 ASP HB3 1.710 S 2.7 0.29 6.4065e-04 6901 1 1 1 1 69 ASP N 116.543 . 120.73 4.2 3.1881e-01 6901 1 1 1 1 87 ASP C 176.007 . 176.41 1.77 8.1989e-01 6901 1 1 1 1 87 ASP CA 52.016 . 54.52 2.1 2.3311e-01 6901 1 1 1 1 87 ASP CB 42.63 . 40.7 1.67 2.4781e-01 6901 1 1 1 1 87 ASP H 5.588 M 8.33 0.57 1.5053e-06 6901 1 1 1 1 87 ASP HA 4.894 . 4.61 0.31 3.5960e-01 6901 1 1 1 1 87 ASP HB2 2.550 . 2.74 0.29 5.1236e-01 6901 1 1 1 1 87 ASP HB3 2.976 . 2.7 0.29 3.4124e-01 6901 1 1 1 1 87 ASP N 123.449 . 120.73 4.2 5.1739e-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 6901 1 1 1 1 33 GLN GLN 0.92 6901 1 1 1 1 33 GLN GLU 0.07 6901 1 1 1 1 37 ILE ILE 0.91 6901 1 1 1 1 37 ILE MET 0.07 6901 1 1 1 1 69 ASP ASP 0.38 6901 1 1 1 1 69 ASP ASN 0.23 6901 1 1 1 1 69 ASP LEU 0.17 6901 1 1 1 1 69 ASP LYS 0.07 6901 1 1 1 1 69 ASP PHE 0.06 6901 1 1 1 1 69 ASP TYR 0.05 6901 1 1 1 1 69 ASP ARG 0.01 6901 1 1 1 1 87 ASP LEU 0.29 6901 1 1 1 1 87 ASP ASP 0.29 6901 1 1 1 1 87 ASP ARG 0.12 6901 1 1 1 1 87 ASP LYS 0.07 6901 1 1 1 1 87 ASP ASN 0.07 6901 1 1 1 1 87 ASP GLY 0.06 6901 1 1 1 1 87 ASP PHE 0.03 6901 1 1 1 1 87 ASP TYR 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6901 _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 6901 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 6901 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6901 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6901 _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_