data_AVS_bmrb_pdb_report_17125 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17125 _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 2 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17125 1 1 1 1 7 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17125 1 1 1 1 67 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17125 1 1 1 1 80 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17125 1 1 1 1 128 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17125 1 1 1 1 138 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17125 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 2 ALA C 176.779 . 177.8 2.18 6.3954e-01 17125 1 1 1 1 2 ALA CA 49.542 . 53.16 2.06 7.9035e-02 17125 1 1 1 1 2 ALA CB 22.127 . 18.9 1.85 8.1103e-02 17125 1 1 1 1 2 ALA H 9.027 . 8.2 0.6 1.6810e-01 17125 1 1 1 1 2 ALA HA 6.170 A 4.26 0.42 5.4256e-06 17125 1 1 1 1 2 ALA HB1 1.599 . 1.38 0.25 3.8103e-01 17125 1 1 1 1 2 ALA HB2 1.599 . 1.38 0.25 3.8103e-01 17125 1 1 1 1 2 ALA HB3 1.599 . 1.38 0.25 3.8103e-01 17125 1 1 1 1 2 ALA N 132.514 . 123.23 3.7 1.2101e-02 17125 1 1 1 1 7 GLN CA 52.309 . 56.62 2.19 4.9011e-02 17125 1 1 1 1 7 GLN CB 35.136 . 29.1 1.97 2.1843e-03 17125 1 1 1 1 7 GLN H 9.169 . 8.22 0.62 1.2586e-01 17125 1 1 1 1 7 GLN HA 6.387 A 4.28 0.44 1.6792e-06 17125 1 1 1 1 7 GLN HB2 2.454 . 2.05 0.28 1.4906e-01 17125 1 1 1 1 7 GLN HB3 2.454 . 2.04 0.29 1.5341e-01 17125 1 1 1 1 7 GLN HG2 2.023 . 2.32 0.29 3.0577e-01 17125 1 1 1 1 7 GLN HG3 2.231 . 2.32 0.29 7.5892e-01 17125 1 1 1 1 7 GLN HE21 6.849 . 7.17 0.46 4.8529e-01 17125 1 1 1 1 7 GLN HE22 7.750 . 7.07 0.49 1.6521e-01 17125 1 1 1 1 7 GLN N 115.934 . 119.92 4.01 3.2022e-01 17125 1 1 1 1 67 ASP C 114.126 A 176.41 1.77 0.0000e+00 17125 1 1 1 1 67 ASP CA 52.491 . 54.52 2.1 3.3395e-01 17125 1 1 1 1 67 ASP CB 39.766 . 40.7 1.67 5.7597e-01 17125 1 1 1 1 67 ASP H 8.494 . 8.33 0.57 7.7356e-01 17125 1 1 1 1 67 ASP HA 4.763 . 4.61 0.31 6.2162e-01 17125 1 1 1 1 67 ASP HB2 2.948 . 2.74 0.29 4.7323e-01 17125 1 1 1 1 67 ASP HB3 2.735 . 2.7 0.29 9.0394e-01 17125 1 1 1 1 67 ASP N 116.244 . 120.73 4.2 2.8548e-01 17125 1 1 1 1 80 ALA C 71.681 A 177.8 2.18 0.0000e+00 17125 1 1 1 1 80 ALA CA 55.370 . 53.16 2.06 2.8335e-01 17125 1 1 1 1 80 ALA CB 17.002 . 18.9 1.85 3.0492e-01 17125 1 1 1 1 80 ALA H 8.484 . 8.2 0.6 6.3598e-01 17125 1 1 1 1 80 ALA HA 4.421 . 4.26 0.42 7.0147e-01 17125 1 1 1 1 80 ALA HB1 1.606 . 1.38 0.25 3.6600e-01 17125 1 1 1 1 80 ALA HB2 1.606 . 1.38 0.25 3.6600e-01 17125 1 1 1 1 80 ALA HB3 1.606 . 1.38 0.25 3.6600e-01 17125 1 1 1 1 80 ALA N 123.535 . 123.23 3.7 9.3430e-01 17125 1 1 1 1 128 MET C 175.587 . 176.3 2.13 7.3782e-01 17125 1 1 1 1 128 MET CA 54.058 . 56.16 2.34 3.6903e-01 17125 1 1 1 1 128 MET CG 31.952 . 32.07 1.45 9.3514e-01 17125 1 1 1 1 128 MET CE 14.609 . 17.21 3.42 4.4694e-01 17125 1 1 1 1 128 MET H 8.757 . 8.26 0.6 4.0748e-01 17125 1 1 1 1 128 MET HA 4.211 . 4.39 0.46 6.9718e-01 17125 1 1 1 1 128 MET HB2 2.126 . 2.03 0.38 8.0055e-01 17125 1 1 1 1 128 MET HB3 1.359 . 2.01 0.36 7.0555e-02 17125 1 1 1 1 128 MET HG2 2.947 . 2.44 0.36 1.5903e-01 17125 1 1 1 1 128 MET HG3 2.303 . 2.41 0.4 7.8908e-01 17125 1 1 1 1 128 MET HE1 -0.257 A 1.86 0.47 6.6606e-06 17125 1 1 1 1 128 MET HE2 -0.257 A 1.86 0.47 6.6606e-06 17125 1 1 1 1 128 MET HE3 -0.257 A 1.86 0.47 6.6606e-06 17125 1 1 1 1 128 MET N 119.881 . 120.1 3.88 9.5499e-01 17125 1 1 1 1 138 LYS C 176.137 . 176.46 2.05 8.7480e-01 17125 1 1 1 1 138 LYS CA 56.714 . 56.84 2.25 9.5534e-01 17125 1 1 1 1 138 LYS CB 29.288 . 32.83 1.88 5.9559e-02 17125 1 1 1 1 138 LYS CG 23.580 . 24.91 1.31 3.0998e-01 17125 1 1 1 1 138 LYS CD 28.804 . 28.78 1.39 9.8622e-01 17125 1 1 1 1 138 LYS CE 40.573 . 41.78 0.98 2.1809e-01 17125 1 1 1 1 138 LYS H 8.753 . 8.22 0.64 4.0495e-01 17125 1 1 1 1 138 LYS HA 3.699 . 4.28 0.45 1.9666e-01 17125 1 1 1 1 138 LYS HB2 1.220 . 1.79 0.25 2.2608e-02 17125 1 1 1 1 138 LYS HB3 -0.722 A 1.78 0.26 6.3891e-22 17125 1 1 1 1 138 LYS HG2 0.670 . 1.38 0.27 8.5478e-03 17125 1 1 1 1 138 LYS HG3 0.185 S 1.37 0.29 4.3848e-05 17125 1 1 1 1 138 LYS HD2 1.287 . 1.61 0.25 1.9636e-01 17125 1 1 1 1 138 LYS HD3 1.412 . 1.61 0.25 4.2836e-01 17125 1 1 1 1 138 LYS HE2 2.747 . 2.93 0.2 3.6019e-01 17125 1 1 1 1 138 LYS HE3 2.646 . 2.93 0.2 1.5561e-01 17125 1 1 1 1 138 LYS N 131.372 . 121.16 4.11 1.2967e-02 17125 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 2 ALA ALA 0.67 17125 1 1 1 1 2 ALA LEU 0.17 17125 1 1 1 1 2 ALA MET 0.09 17125 1 1 1 1 2 ALA GLY 0.04 17125 1 1 1 1 7 GLN MET 0.33 17125 1 1 1 1 7 GLN ASN 0.25 17125 1 1 1 1 7 GLN LYS 0.13 17125 1 1 1 1 7 GLN GLU 0.11 17125 1 1 1 1 7 GLN TYR 0.04 17125 1 1 1 1 7 GLN PRO 0.03 17125 1 1 1 1 7 GLN HIS 0.02 17125 1 1 1 1 7 GLN TRP 0.02 17125 1 1 1 1 7 GLN ARG 0.01 17125 1 1 1 1 7 GLN PHE 0.01 17125 1 1 1 1 67 ASP ASN 0.44 17125 1 1 1 1 67 ASP ASP 0.32 17125 1 1 1 1 67 ASP LEU 0.08 17125 1 1 1 1 67 ASP PHE 0.06 17125 1 1 1 1 67 ASP TYR 0.06 17125 1 1 1 1 67 ASP LYS 0.01 17125 1 1 1 1 80 ALA MET 0.69 17125 1 1 1 1 80 ALA ALA 0.24 17125 1 1 1 1 80 ALA ILE 0.05 17125 1 1 1 1 128 MET MET 0.9 17125 1 1 1 1 128 MET ALA 0.07 17125 1 1 1 1 128 MET ILE 0.01 17125 1 1 1 1 138 LYS LYS 0.54 17125 1 1 1 1 138 LYS ARG 0.28 17125 1 1 1 1 138 LYS LEU 0.09 17125 1 1 1 1 138 LYS MET 0.05 17125 1 1 1 1 138 LYS ALA 0.01 17125 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17125 _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 17125 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17125 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17125 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17125 _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_