data_AVS_bmrb_pdb_report_4082 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4082 _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 4082 1 1 1 1 3 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 4082 1 1 1 1 111 LEU Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4082 1 1 1 1 124 ASN 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 4082 1 1 1 1 3 TRP CA 59.1 . 57.71 2.65 5.9991e-01 4082 1 1 1 1 3 TRP CB 30.2 . 30.16 2.19 9.8543e-01 4082 1 1 1 1 3 TRP CE3 115.1 M 120.38 1.5 4.3155e-04 4082 1 1 1 1 3 TRP CZ2 119.2 M 114.19 1.09 4.3000e-06 4082 1 1 1 1 3 TRP CZ3 123.7 . 121.57 1.76 2.2619e-01 4082 1 1 1 1 3 TRP CH2 121.2 . 123.75 1.34 5.7043e-02 4082 1 1 1 1 3 TRP H 8.00 . 8.35 0.84 6.7692e-01 4082 1 1 1 1 3 TRP HA 4.59 . 4.74 0.55 7.8506e-01 4082 1 1 1 1 3 TRP HB2 3.42 . 3.22 0.36 5.7851e-01 4082 1 1 1 1 3 TRP HB3 3.02 . 3.18 0.36 6.5672e-01 4082 1 1 1 1 3 TRP HD1 7.34 . 7.16 0.34 5.9652e-01 4082 1 1 1 1 3 TRP HE1 9.56 . 10.13 0.53 2.8216e-01 4082 1 1 1 1 3 TRP HE3 6.81 . 7.17 1.03 7.2670e-01 4082 1 1 1 1 3 TRP HZ2 7.52 . 7.14 0.89 6.6940e-01 4082 1 1 1 1 3 TRP HZ3 5.98 . 6.68 1.02 4.9254e-01 4082 1 1 1 1 3 TRP HH2 6.61 . 6.82 0.94 8.2322e-01 4082 1 1 1 1 3 TRP N 122.0 . 121.87 4.58 9.7736e-01 4082 1 1 1 1 3 TRP NE1 129.7 . 129.48 2.56 9.3152e-01 4082 1 1 1 1 111 LEU CA 55.6 . 55.65 2.21 9.8195e-01 4082 1 1 1 1 111 LEU CB 44.3 . 42.37 1.86 2.9944e-01 4082 1 1 1 1 111 LEU CG 29.2 . 26.77 1.25 5.1896e-02 4082 1 1 1 1 111 LEU CD1 27.2 . 24.73 1.71 1.4861e-01 4082 1 1 1 1 111 LEU CD2 29.2 M 24.1 1.78 4.1679e-03 4082 1 1 1 1 111 LEU H 8.83 . 8.22 0.65 3.4801e-01 4082 1 1 1 1 111 LEU HA 5.09 . 4.32 0.47 1.0136e-01 4082 1 1 1 1 111 LEU HB2 0.48 S 1.63 0.34 7.1868e-04 4082 1 1 1 1 111 LEU HB3 0.48 . 1.57 0.36 2.4636e-03 4082 1 1 1 1 111 LEU HG 1.16 . 1.54 0.33 2.4952e-01 4082 1 1 1 1 111 LEU HD1 0.33 . 0.77 0.27 1.0318e-01 4082 1 1 1 1 111 LEU HD2 0.04 . 0.76 0.28 1.0128e-02 4082 1 1 1 1 111 LEU N 125.9 . 121.98 4.07 3.3547e-01 4082 1 1 1 1 124 ASN CA 57.6 . 53.43 1.94 3.1596e-02 4082 1 1 1 1 124 ASN CB 40.0 . 38.66 1.78 4.5156e-01 4082 1 1 1 1 124 ASN H 8.24 . 8.37 0.65 8.4148e-01 4082 1 1 1 1 124 ASN HA 4.30 . 4.7 0.39 3.0506e-01 4082 1 1 1 1 124 ASN HB2 2.85 . 2.8 0.34 8.8309e-01 4082 1 1 1 1 124 ASN HB3 2.62 . 2.78 0.34 6.3793e-01 4082 1 1 1 1 124 ASN HD21 9.36 M 7.27 0.52 5.8388e-05 4082 1 1 1 1 124 ASN HD22 6.30 . 7.2 0.52 8.3493e-02 4082 1 1 1 1 124 ASN N 120.1 . 119.13 4.42 8.2629e-01 4082 1 1 1 1 124 ASN ND2 116.6 . 112.83 2.6 1.4706e-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 4082 1 1 1 1 3 TRP CYS 0.99 4082 1 1 1 1 111 LEU ARG 0.37 4082 1 1 1 1 111 LEU CYS 0.35 4082 1 1 1 1 111 LEU GLY 0.25 4082 1 1 1 1 124 ASN PHE 0.25 4082 1 1 1 1 124 ASN TYR 0.24 4082 1 1 1 1 124 ASN CYS 0.18 4082 1 1 1 1 124 ASN ASP 0.08 4082 1 1 1 1 124 ASN LEU 0.07 4082 1 1 1 1 124 ASN ILE 0.07 4082 1 1 1 1 124 ASN LYS 0.04 4082 1 1 1 1 124 ASN ASN 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4082 _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 4082 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 4082 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4082 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4082 _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_