data_AVS_bmrb_pdb_report_5401 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5401 _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 5401 1 1 1 1 19 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HG3" 1.0000 5401 1 1 1 1 30 TRP Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 5401 1 1 1 1 37 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5401 1 1 1 1 60 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5401 1 1 1 1 76 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 5401 1 1 1 1 19 PRO C 176.21 . 176.7 1.69 7.7186e-01 5401 1 1 1 1 19 PRO CA 61.7 . 63.3 1.64 3.2926e-01 5401 1 1 1 1 19 PRO CB 30.46 . 31.81 1.54 3.8069e-01 5401 1 1 1 1 19 PRO CG 27.11 . 27.14 1.18 9.7972e-01 5401 1 1 1 1 19 PRO CD 50.12 . 50.28 1.04 8.7773e-01 5401 1 1 1 1 19 PRO HA 1.05 M 4.41 0.36 1.0259e-20 5401 1 1 1 1 19 PRO HB2 -0.32 S 2.05 0.39 1.2251e-09 5401 1 1 1 1 19 PRO HB3 0.39 S 2.05 0.39 2.0774e-05 5401 1 1 1 1 19 PRO HG2 0.74 S 1.93 0.36 9.4788e-04 5401 1 1 1 1 19 PRO HG3 1.07 . 1.92 0.37 2.1602e-02 5401 1 1 1 1 19 PRO HD2 3.46 . 3.64 0.36 6.1707e-01 5401 1 1 1 1 19 PRO HD3 3.68 . 3.63 0.4 9.0052e-01 5401 1 1 1 1 30 TRP C 176.18 . 176.1 1.89 9.6624e-01 5401 1 1 1 1 30 TRP CA 60.62 . 57.71 2.65 2.7216e-01 5401 1 1 1 1 30 TRP CB 27.63 . 30.16 2.19 2.4799e-01 5401 1 1 1 1 30 TRP CD1 126.13 . 126.16 1.76 9.8640e-01 5401 1 1 1 1 30 TRP CE3 121.37 . 120.38 1.5 5.0925e-01 5401 1 1 1 1 30 TRP CZ2 114.49 . 114.19 1.09 7.8314e-01 5401 1 1 1 1 30 TRP CZ3 120.37 . 121.57 1.76 4.9535e-01 5401 1 1 1 1 30 TRP CH2 123.37 . 123.75 1.34 7.7673e-01 5401 1 1 1 1 30 TRP H 7.55 . 8.35 0.84 3.4090e-01 5401 1 1 1 1 30 TRP HA 4.16 . 4.74 0.55 2.9163e-01 5401 1 1 1 1 30 TRP HB2 3.76 . 3.22 0.36 1.3361e-01 5401 1 1 1 1 30 TRP HB3 2.91 . 3.18 0.36 4.5325e-01 5401 1 1 1 1 30 TRP HD1 5.71 M 7.16 0.34 2.0017e-05 5401 1 1 1 1 30 TRP HE1 12.51 M 10.13 0.53 7.1034e-06 5401 1 1 1 1 30 TRP HE3 8.19 . 7.17 1.03 3.2203e-01 5401 1 1 1 1 30 TRP HZ2 7.87 . 7.14 0.89 4.1209e-01 5401 1 1 1 1 30 TRP HZ3 7.03 . 6.68 1.02 7.3149e-01 5401 1 1 1 1 30 TRP HH2 7.03 . 6.82 0.94 8.2322e-01 5401 1 1 1 1 30 TRP N 121.65 . 121.87 4.58 9.6169e-01 5401 1 1 1 1 30 TRP NE1 137.32 M 129.48 2.56 2.1950e-03 5401 1 1 1 1 37 GLU C 177.99 . 176.93 2.11 6.1541e-01 5401 1 1 1 1 37 GLU CA 58.26 . 57.42 2.19 7.0130e-01 5401 1 1 1 1 37 GLU CB 28.73 . 30.07 1.84 4.6645e-01 5401 1 1 1 1 37 GLU CG 34.12 . 36.01 1.51 2.1070e-01 5401 1 1 1 1 37 GLU H 8.17 . 8.34 0.61 7.8048e-01 5401 1 1 1 1 37 GLU HA 3.54 . 4.26 0.43 9.4048e-02 5401 1 1 1 1 37 GLU HB2 1.1 S 2.04 0.22 1.9310e-05 5401 1 1 1 1 37 GLU HB3 0.87 S 2.04 0.23 3.6386e-07 5401 1 1 1 1 37 GLU HG2 1.36 S 2.31 0.21 6.0736e-06 5401 1 1 1 1 37 GLU HG3 0.8 M 2.31 0.21 6.4566e-13 5401 1 1 1 1 37 GLU N 121.86 . 120.68 3.68 7.4847e-01 5401 1 1 1 1 60 GLN C 176.85 . 176.39 1.96 8.1445e-01 5401 1 1 1 1 60 GLN CA 59.81 . 56.62 2.19 1.4522e-01 5401 1 1 1 1 60 GLN CB 28.7 . 29.1 1.97 8.3910e-01 5401 1 1 1 1 60 GLN CG 33.49 . 33.72 1.1 8.3438e-01 5401 1 1 1 1 60 GLN CD 179.61 . 179.68 1.17 9.5229e-01 5401 1 1 1 1 60 GLN H 8.46 . 8.22 0.62 6.9868e-01 5401 1 1 1 1 60 GLN HA 2.25 M 4.28 0.44 3.9568e-06 5401 1 1 1 1 60 GLN HB2 1.51 . 2.05 0.28 5.3784e-02 5401 1 1 1 1 60 GLN HB3 2.25 . 2.04 0.29 4.6898e-01 5401 1 1 1 1 60 GLN HG2 1.37 . 2.32 0.29 1.0534e-03 5401 1 1 1 1 60 GLN HG3 0.74 S 2.32 0.29 5.0860e-08 5401 1 1 1 1 60 GLN HE21 6.27 . 7.17 0.46 5.0404e-02 5401 1 1 1 1 60 GLN HE22 6.73 . 7.07 0.49 4.8776e-01 5401 1 1 1 1 60 GLN N 119.82 . 119.92 4.01 9.8010e-01 5401 1 1 1 1 60 GLN NE2 110.41 . 111.81 2.2 5.2454e-01 5401 1 1 1 1 76 HIS C 176.93 . 175.19 2.14 4.1617e-01 5401 1 1 1 1 76 HIS CA 61.77 . 56.37 2.4 2.4449e-02 5401 1 1 1 1 76 HIS CB 32.17 . 29.95 2.15 3.0181e-01 5401 1 1 1 1 76 HIS CD2 116.8 . 119.84 3.3 3.5694e-01 5401 1 1 1 1 76 HIS CE1 135.8 . 136.05 3.58 9.4433e-01 5401 1 1 1 1 76 HIS H 8.17 . 8.25 0.74 9.1391e-01 5401 1 1 1 1 76 HIS HA 4.34 . 4.62 0.51 5.8299e-01 5401 1 1 1 1 76 HIS HB2 3.54 . 3.12 0.43 3.2870e-01 5401 1 1 1 1 76 HIS HB3 3.37 . 3.11 0.45 5.6341e-01 5401 1 1 1 1 76 HIS HD2 7.3 . 7.08 0.5 6.5994e-01 5401 1 1 1 1 76 HIS HE1 7.29 . 8.08 0.57 1.6576e-01 5401 1 1 1 1 76 HIS HE2 13.12 . 10.43 3.11 3.8707e-01 5401 1 1 1 1 76 HIS N 123.5 . 119.44 4.52 3.6906e-01 5401 1 1 1 1 76 HIS ND1 256.08 M 190.74 22.84 4.2261e-03 5401 1 1 1 1 76 HIS NE2 165.88 . 179.81 13.86 3.1487e-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 5401 1 1 1 1 19 PRO PRO 0.66 5401 1 1 1 1 19 PRO CYS 0.33 5401 1 1 1 1 30 TRP TRP 0.65 5401 1 1 1 1 30 TRP CYS 0.33 5401 1 1 1 1 37 GLU CYS 0.27 5401 1 1 1 1 37 GLU GLN 0.24 5401 1 1 1 1 37 GLU LYS 0.23 5401 1 1 1 1 37 GLU GLU 0.14 5401 1 1 1 1 37 GLU ARG 0.05 5401 1 1 1 1 37 GLU ILE 0.02 5401 1 1 1 1 37 GLU MET 0.02 5401 1 1 1 1 60 GLN CYS 0.46 5401 1 1 1 1 60 GLN GLN 0.41 5401 1 1 1 1 60 GLN GLU 0.11 5401 1 1 1 1 76 HIS CYS 0.68 5401 1 1 1 1 76 HIS HIS 0.21 5401 1 1 1 1 76 HIS TRP 0.09 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5401 _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 5401 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 5401 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5401 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5401 _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_