data_AVS_bmrb_pdb_report_16327 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16327 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 1 ALA Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 16327 1 1 1 1 31 PRO Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 16327 1 1 1 1 76 TRP Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 16327 1 1 1 1 89 THR Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 16327 1 1 1 1 93 PHE Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 16327 1 1 1 1 112 PHE Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 16327 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 1 ALA C 176.30 . 177.8 2.18 4.9141e-01 16327 1 1 1 1 1 ALA CA 51.14 . 53.16 2.06 3.2680e-01 16327 1 1 1 1 1 ALA CB 19.58 . 18.9 1.85 7.1320e-01 16327 1 1 1 1 1 ALA N 39.50 A 123.23 3.7 0.0000e+00 16327 1 1 1 1 31 PRO CA 66.31 . 63.3 1.64 6.6452e-02 16327 1 1 1 1 31 PRO CB 32.72 . 31.81 1.54 5.5458e-01 16327 1 1 1 1 31 PRO CG 27.92 . 27.14 1.18 5.0860e-01 16327 1 1 1 1 31 PRO CD 52.48 . 50.28 1.04 3.4397e-02 16327 1 1 1 1 31 PRO N 153.66 A 127.4 10.05 8.9768e-03 16327 1 1 1 1 76 TRP C 177.76 . 176.1 1.89 3.7978e-01 16327 1 1 1 1 76 TRP CA 59.12 . 57.71 2.65 5.9467e-01 16327 1 1 1 1 76 TRP CB 29.71 . 30.16 2.19 8.3720e-01 16327 1 1 1 1 76 TRP CG 111.25 . 110.37 1.55 5.7021e-01 16327 1 1 1 1 76 TRP CD1 127.99 . 126.16 1.76 2.9845e-01 16327 1 1 1 1 76 TRP CD2 129.38 . 127.4 1.33 1.3656e-01 16327 1 1 1 1 76 TRP CE2 139.98 A 137.38 2.86 3.6330e-01 16327 1 1 1 1 76 TRP CE3 121.71 . 120.38 1.5 3.7526e-01 16327 1 1 1 1 76 TRP N 120.62 . 121.87 4.58 7.8491e-01 16327 1 1 1 1 76 TRP NE1 128.84 . 129.48 2.56 8.0259e-01 16327 1 1 1 1 89 THR C 175.17 . 174.6 1.8 7.5150e-01 16327 1 1 1 1 89 THR CA 69.28 A 62.15 2.72 8.7589e-03 16327 1 1 1 1 89 THR CB 69.76 . 69.64 1.7 9.4373e-01 16327 1 1 1 1 89 THR CG2 21.27 . 21.44 1.39 9.0266e-01 16327 1 1 1 1 89 THR N 120.85 . 115.7 5.05 3.0782e-01 16327 1 1 1 1 93 PHE C 180.06 . 175.49 2.13 3.1910e-02 16327 1 1 1 1 93 PHE CA 63.99 . 58.25 2.73 3.5504e-02 16327 1 1 1 1 93 PHE CB 39.52 . 39.95 2.04 8.3306e-01 16327 1 1 1 1 93 PHE CG 141.57 A 138.35 1.12 4.0403e-03 16327 1 1 1 1 93 PHE CD1 132.13 . 131.38 1.38 5.8680e-01 16327 1 1 1 1 93 PHE CD2 132.13 . 131.33 1.48 5.8882e-01 16327 1 1 1 1 93 PHE N 120.05 . 120.69 4.18 8.7831e-01 16327 1 1 1 1 112 PHE C 177.81 . 175.49 2.13 2.7606e-01 16327 1 1 1 1 112 PHE CA 62.05 . 58.25 2.73 1.6394e-01 16327 1 1 1 1 112 PHE CB 38.10 . 39.95 2.04 3.6448e-01 16327 1 1 1 1 112 PHE CG 142.33 A 138.35 1.12 3.8004e-04 16327 1 1 1 1 112 PHE N 120.54 . 120.69 4.18 9.7137e-01 16327 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 1 ALA ALA 0.84 16327 1 1 1 1 1 ALA MET 0.11 16327 1 1 1 1 1 ALA CYS 0.02 16327 1 1 1 1 31 PRO CYS 0.81 16327 1 1 1 1 31 PRO PRO 0.17 16327 1 1 1 1 31 PRO SER 0.01 16327 1 1 1 1 76 TRP CYS 0.54 16327 1 1 1 1 76 TRP TRP 0.42 16327 1 1 1 1 76 TRP HIS 0.02 16327 1 1 1 1 89 THR THR 0.99 16327 1 1 1 1 93 PHE CYS 0.84 16327 1 1 1 1 93 PHE PHE 0.15 16327 1 1 1 1 112 PHE CYS 0.99 16327 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16327 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 16327 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16327 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16327 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16327 _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_