data_AVS_bmrb_pdb_report_17582 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17582 _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 16 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 17582 1 1 1 1 40 ILE Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 17582 1 1 1 1 70 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9923 17582 1 1 1 1 70 TYR . . . . . . "HA > HB3" 0.9965 17582 1 1 1 1 83 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17582 1 1 1 1 104 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 17582 1 1 1 1 160 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 1.0000 17582 1 1 1 1 160 PRO . . . . . . "HA > HG2" 1.0000 17582 1 1 1 1 175 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17582 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 16 PHE C 174.419 . 175.49 2.13 6.1509e-01 17582 1 1 1 1 16 PHE CA 56.305 . 58.25 2.73 4.7618e-01 17582 1 1 1 1 16 PHE CB 34.989 . 39.95 2.04 1.5021e-02 17582 1 1 1 1 16 PHE CD1 131.538 . 131.38 1.38 9.0885e-01 17582 1 1 1 1 16 PHE CE1 131.472 . 130.48 1.29 4.4190e-01 17582 1 1 1 1 16 PHE CZ 128.106 . 129.11 1.68 5.5009e-01 17582 1 1 1 1 16 PHE H 7.868 . 8.42 0.74 4.5570e-01 17582 1 1 1 1 16 PHE HA 2.562 A 4.62 0.58 3.8776e-04 17582 1 1 1 1 16 PHE HB2 2.953 . 2.99 0.37 9.2034e-01 17582 1 1 1 1 16 PHE HB3 2.068 . 2.97 0.38 1.7612e-02 17582 1 1 1 1 16 PHE HD1 6.639 . 6.91 0.82 7.4103e-01 17582 1 1 1 1 16 PHE HE1 7.272 . 6.95 0.82 6.9455e-01 17582 1 1 1 1 16 PHE HZ 6.863 . 6.92 0.8 9.4320e-01 17582 1 1 1 1 16 PHE N 111.276 . 120.69 4.18 2.4313e-02 17582 1 1 1 1 40 ILE C 176.130 . 175.82 1.95 8.7369e-01 17582 1 1 1 1 40 ILE CA 60.792 . 61.59 2.78 7.7407e-01 17582 1 1 1 1 40 ILE CB 45.573 A 38.58 2.09 8.2006e-04 17582 1 1 1 1 40 ILE CG1 30.480 . 27.65 2.32 2.2253e-01 17582 1 1 1 1 40 ILE CG2 18.484 . 17.36 1.6 4.8237e-01 17582 1 1 1 1 40 ILE CD1 12.507 . 13.41 1.91 6.3637e-01 17582 1 1 1 1 40 ILE H 8.941 . 8.26 0.71 3.3748e-01 17582 1 1 1 1 40 ILE HA 5.331 . 4.2 0.56 4.3420e-02 17582 1 1 1 1 40 ILE HB 1.164 . 1.8 0.31 4.0207e-02 17582 1 1 1 1 40 ILE HG12 1.438 . 1.3 0.4 7.3009e-01 17582 1 1 1 1 40 ILE HG13 0.676 . 1.24 0.4 1.5854e-01 17582 1 1 1 1 40 ILE HG21 0.267 . 0.8 0.29 6.6073e-02 17582 1 1 1 1 40 ILE HG22 0.267 . 0.8 0.29 6.6073e-02 17582 1 1 1 1 40 ILE HG23 0.267 . 0.8 0.29 6.6073e-02 17582 1 1 1 1 40 ILE HD11 -0.563 S 0.7 0.3 2.5537e-05 17582 1 1 1 1 40 ILE HD12 -0.563 S 0.7 0.3 2.5537e-05 17582 1 1 1 1 40 ILE HD13 -0.563 S 0.7 0.3 2.5537e-05 17582 1 1 1 1 40 ILE N 119.119 . 121.6 4.72 5.9914e-01 17582 1 1 1 1 70 TYR C 178.480 . 175.39 1.89 1.0207e-01 17582 1 1 1 1 70 TYR CA 58.165 . 58.02 2.64 9.5620e-01 17582 1 1 1 1 70 TYR CB 38.278 . 39.16 2.23 6.9246e-01 17582 1 1 1 1 70 TYR H 8.603 . 8.37 0.75 7.5605e-01 17582 1 1 1 1 70 TYR HA 1.192 A 4.63 0.56 8.2893e-10 17582 1 1 1 1 70 TYR HB2 2.336 . 2.91 0.37 1.2082e-01 17582 1 1 1 1 70 TYR HB3 2.204 . 2.91 0.37 5.6377e-02 17582 1 1 1 1 70 TYR N 122.032 . 120.79 4.69 7.9115e-01 17582 1 1 1 1 83 CYS C 171.808 . 174.78 1.99 1.3531e-01 17582 1 1 1 1 83 CYS CA 56.630 . 57.43 3.41 8.1452e-01 17582 1 1 1 1 83 CYS CB 32.563 . 34.15 6.77 8.1466e-01 17582 1 1 1 1 83 CYS H 9.706 . 8.42 0.66 5.1357e-02 17582 1 1 1 1 83 CYS HA 6.429 A 4.73 0.57 2.8759e-03 17582 1 1 1 1 83 CYS HB2 3.737 . 2.95 0.43 6.7215e-02 17582 1 1 1 1 83 CYS HB3 3.648 . 2.98 0.45 1.3769e-01 17582 1 1 1 1 83 CYS N 112.819 . 119.95 4.79 1.3656e-01 17582 1 1 1 1 104 PHE C 174.965 . 175.49 2.13 8.0531e-01 17582 1 1 1 1 104 PHE CA 55.149 . 58.25 2.73 2.5600e-01 17582 1 1 1 1 104 PHE CB 35.453 . 39.95 2.04 2.7495e-02 17582 1 1 1 1 104 PHE CD1 131.341 . 131.38 1.38 9.7745e-01 17582 1 1 1 1 104 PHE CE1 131.554 . 130.48 1.29 4.0509e-01 17582 1 1 1 1 104 PHE CZ 128.110 . 129.11 1.68 5.5168e-01 17582 1 1 1 1 104 PHE H 7.913 . 8.42 0.74 4.9326e-01 17582 1 1 1 1 104 PHE HA 2.574 A 4.62 0.58 4.1937e-04 17582 1 1 1 1 104 PHE HB2 2.954 . 2.99 0.37 9.2249e-01 17582 1 1 1 1 104 PHE HB3 2.070 . 2.97 0.38 1.7864e-02 17582 1 1 1 1 104 PHE HD1 6.605 . 6.91 0.82 7.0993e-01 17582 1 1 1 1 104 PHE HE1 7.231 . 6.95 0.82 7.3184e-01 17582 1 1 1 1 104 PHE HZ 6.889 . 6.92 0.8 9.6909e-01 17582 1 1 1 1 104 PHE N 111.416 . 120.69 4.18 2.6510e-02 17582 1 1 1 1 160 PRO C 177.638 . 176.7 1.69 5.7887e-01 17582 1 1 1 1 160 PRO CA 63.650 . 63.3 1.64 8.3100e-01 17582 1 1 1 1 160 PRO CB 31.331 . 31.81 1.54 7.5577e-01 17582 1 1 1 1 160 PRO CD 49.553 . 50.28 1.04 4.8453e-01 17582 1 1 1 1 160 PRO HA 1.050 A 4.41 0.36 1.0259e-20 17582 1 1 1 1 160 PRO HB2 1.506 . 2.05 0.39 1.6305e-01 17582 1 1 1 1 160 PRO HB3 1.009 . 2.05 0.39 7.6025e-03 17582 1 1 1 1 160 PRO HG2 1.739 . 1.93 0.36 5.9573e-01 17582 1 1 1 1 160 PRO HD2 4.091 . 3.64 0.36 2.1029e-01 17582 1 1 1 1 160 PRO HD3 3.412 . 3.63 0.4 5.8575e-01 17582 1 1 1 1 175 ARG C 177.417 . 176.49 2.16 6.6780e-01 17582 1 1 1 1 175 ARG CA 54.678 . 56.95 2.41 3.4581e-01 17582 1 1 1 1 175 ARG CB 30.072 . 30.66 1.77 7.3974e-01 17582 1 1 1 1 175 ARG CG 23.768 . 27.31 1.65 3.1820e-02 17582 1 1 1 1 175 ARG CD 43.207 . 43.1 1.1 9.2251e-01 17582 1 1 1 1 175 ARG H 8.472 . 8.24 0.6 6.9900e-01 17582 1 1 1 1 175 ARG HA 3.570 . 4.27 0.44 1.1163e-01 17582 1 1 1 1 175 ARG HB2 0.806 S 1.79 0.28 4.4094e-04 17582 1 1 1 1 175 ARG HB3 0.163 S 1.78 0.28 7.6953e-09 17582 1 1 1 1 175 ARG HG2 1.652 . 1.58 0.27 7.8973e-01 17582 1 1 1 1 175 ARG HG3 -0.631 A 1.58 0.27 2.6365e-16 17582 1 1 1 1 175 ARG HD2 2.801 . 3.13 0.23 1.5259e-01 17582 1 1 1 1 175 ARG HD3 1.656 S 3.13 0.22 2.0842e-11 17582 1 1 1 1 175 ARG HE 6.750 . 7.32 0.52 2.7301e-01 17582 1 1 1 1 175 ARG N 121.788 . 120.61 3.9 7.6261e-01 17582 1 1 1 1 175 ARG NE 85.454 . 89.8 12.83 7.3481e-01 17582 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 16 PHE CYS 0.62 17582 1 1 1 1 16 PHE TYR 0.23 17582 1 1 1 1 16 PHE PHE 0.12 17582 1 1 1 1 16 PHE HIS 0.01 17582 1 1 1 1 40 ILE GLY 0.61 17582 1 1 1 1 40 ILE CYS 0.37 17582 1 1 1 1 40 ILE ILE 0.01 17582 1 1 1 1 70 TYR TYR 0.26 17582 1 1 1 1 70 TYR CYS 0.23 17582 1 1 1 1 70 TYR PHE 0.2 17582 1 1 1 1 70 TYR ILE 0.13 17582 1 1 1 1 70 TYR GLU 0.08 17582 1 1 1 1 70 TYR ASP 0.02 17582 1 1 1 1 70 TYR ASN 0.01 17582 1 1 1 1 70 TYR LEU 0.01 17582 1 1 1 1 70 TYR MET 0.01 17582 1 1 1 1 83 CYS LYS 0.17 17582 1 1 1 1 83 CYS MET 0.17 17582 1 1 1 1 83 CYS CYS 0.16 17582 1 1 1 1 83 CYS GLN 0.1 17582 1 1 1 1 83 CYS ARG 0.09 17582 1 1 1 1 83 CYS TRP 0.09 17582 1 1 1 1 83 CYS HIS 0.08 17582 1 1 1 1 83 CYS GLU 0.06 17582 1 1 1 1 83 CYS VAL 0.02 17582 1 1 1 1 104 PHE CYS 0.58 17582 1 1 1 1 104 PHE TYR 0.25 17582 1 1 1 1 104 PHE PHE 0.15 17582 1 1 1 1 160 PRO PRO 0.83 17582 1 1 1 1 160 PRO CYS 0.16 17582 1 1 1 1 175 ARG CYS 0.42 17582 1 1 1 1 175 ARG LYS 0.22 17582 1 1 1 1 175 ARG ARG 0.16 17582 1 1 1 1 175 ARG GLY 0.09 17582 1 1 1 1 175 ARG LEU 0.08 17582 1 1 1 1 175 ARG ALA 0.01 17582 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17582 _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 17582 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17582 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17582 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17582 _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_