data_AVS_bmrb_pdb_report_6295 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6295 _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 6295 1 1 1 1 2 CYS Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 6295 1 1 1 1 29 PHE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6295 1 1 1 1 68 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6295 1 1 1 1 88 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6295 1 1 1 1 185 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6295 1 1 1 1 222 MET 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 6295 1 1 1 1 2 CYS C 175.703 . 174.78 1.99 6.4278e-01 6295 1 1 1 1 2 CYS CA 68.535 M 57.43 3.41 1.1276e-03 6295 1 1 1 1 2 CYS CB 40.520 . 34.15 6.77 3.4675e-01 6295 1 1 1 1 2 CYS HB2 3.261 . 2.95 0.43 4.6952e-01 6295 1 1 1 1 2 CYS HB3 2.980 . 2.98 0.45 1.0000e+00 6295 1 1 1 1 29 PHE CA 54.184 . 58.25 2.73 1.3639e-01 6295 1 1 1 1 29 PHE CB 42.337 . 39.95 2.04 2.4196e-01 6295 1 1 1 1 29 PHE H 9.515 . 8.42 0.74 1.3895e-01 6295 1 1 1 1 29 PHE HA 5.205 . 4.62 0.58 3.1316e-01 6295 1 1 1 1 29 PHE HB2 2.486 . 2.99 0.37 1.7315e-01 6295 1 1 1 1 29 PHE HB3 2.395 . 2.97 0.38 1.3024e-01 6295 1 1 1 1 29 PHE HD1 6.996 . 6.91 0.82 9.1647e-01 6295 1 1 1 1 29 PHE HE1 7.115 . 6.95 0.82 8.4053e-01 6295 1 1 1 1 29 PHE N 134.807 M 120.69 4.18 7.3208e-04 6295 1 1 1 1 68 ASN C 180.362 M 175.16 1.76 3.1198e-03 6295 1 1 1 1 68 ASN CA 50.832 . 53.43 1.94 1.8051e-01 6295 1 1 1 1 68 ASN CB 37.684 . 38.66 1.78 5.8348e-01 6295 1 1 1 1 68 ASN H 8.442 . 8.37 0.65 9.1180e-01 6295 1 1 1 1 68 ASN HA 4.756 . 4.7 0.39 8.8582e-01 6295 1 1 1 1 68 ASN HB2 3.081 . 2.8 0.34 4.0854e-01 6295 1 1 1 1 68 ASN HB3 2.726 . 2.78 0.34 8.7381e-01 6295 1 1 1 1 68 ASN HD21 8.085 . 7.27 0.52 1.1704e-01 6295 1 1 1 1 68 ASN HD22 7.063 . 7.2 0.52 7.9219e-01 6295 1 1 1 1 68 ASN N 117.018 . 119.13 4.42 6.3277e-01 6295 1 1 1 1 68 ASN ND2 115.609 . 112.83 2.6 2.8514e-01 6295 1 1 1 1 88 PHE CA 60.566 . 58.25 2.73 3.9624e-01 6295 1 1 1 1 88 PHE CB 40.262 . 39.95 2.04 8.7844e-01 6295 1 1 1 1 88 PHE H 12.026 M 8.42 0.74 1.0993e-06 6295 1 1 1 1 88 PHE HB2 3.591 . 2.99 0.37 1.0431e-01 6295 1 1 1 1 88 PHE HB3 3.066 . 2.97 0.38 8.0055e-01 6295 1 1 1 1 88 PHE HD1 6.799 . 6.91 0.82 8.9232e-01 6295 1 1 1 1 88 PHE HE1 6.566 . 6.95 0.82 6.3958e-01 6295 1 1 1 1 88 PHE N 131.663 . 120.69 4.18 8.6619e-03 6295 1 1 1 1 185 HIS C 180.205 M 175.19 2.14 1.9106e-02 6295 1 1 1 1 185 HIS CA 51.863 . 56.37 2.4 6.0393e-02 6295 1 1 1 1 185 HIS CB 28.660 . 29.95 2.15 5.4851e-01 6295 1 1 1 1 185 HIS H 8.606 . 8.25 0.74 6.3046e-01 6295 1 1 1 1 185 HIS HA 5.197 . 4.62 0.51 2.5790e-01 6295 1 1 1 1 185 HIS HB2 2.991 . 3.12 0.43 7.6418e-01 6295 1 1 1 1 185 HIS N 114.398 . 119.44 4.52 2.6464e-01 6295 1 1 1 1 222 MET C 174.849 . 176.3 2.13 4.9573e-01 6295 1 1 1 1 222 MET CA 57.793 . 56.16 2.34 4.8526e-01 6295 1 1 1 1 222 MET CB 33.301 . 32.9 2.23 8.5729e-01 6295 1 1 1 1 222 MET CG 31.754 . 32.07 1.45 8.2748e-01 6295 1 1 1 1 222 MET H 6.471 . 8.26 0.6 2.8668e-03 6295 1 1 1 1 222 MET HA 2.450 M 4.39 0.46 2.4714e-05 6295 1 1 1 1 222 MET HB2 1.443 . 2.03 0.38 1.2241e-01 6295 1 1 1 1 222 MET HG2 1.886 . 2.44 0.36 1.2383e-01 6295 1 1 1 1 222 MET HG3 1.632 . 2.41 0.4 5.1775e-02 6295 1 1 1 1 222 MET N 120.163 . 120.1 3.88 9.8705e-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 6295 1 1 1 1 2 CYS ILE 0.85 6295 1 1 1 1 2 CYS CYS 0.09 6295 1 1 1 1 2 CYS PHE 0.02 6295 1 1 1 1 2 CYS GLY 0.02 6295 1 1 1 1 29 PHE LEU 0.26 6295 1 1 1 1 29 PHE ASP 0.2 6295 1 1 1 1 29 PHE LYS 0.14 6295 1 1 1 1 29 PHE ARG 0.13 6295 1 1 1 1 29 PHE CYS 0.1 6295 1 1 1 1 29 PHE PHE 0.05 6295 1 1 1 1 29 PHE TYR 0.04 6295 1 1 1 1 29 PHE ASN 0.03 6295 1 1 1 1 29 PHE GLY 0.01 6295 1 1 1 1 68 ASN ASN 0.6 6295 1 1 1 1 68 ASN CYS 0.23 6295 1 1 1 1 68 ASN ASP 0.07 6295 1 1 1 1 68 ASN TYR 0.03 6295 1 1 1 1 68 ASN PHE 0.02 6295 1 1 1 1 68 ASN MET 0.01 6295 1 1 1 1 68 ASN GLU 0.01 6295 1 1 1 1 88 PHE PHE 0.27 6295 1 1 1 1 88 PHE ILE 0.26 6295 1 1 1 1 88 PHE TYR 0.22 6295 1 1 1 1 88 PHE CYS 0.17 6295 1 1 1 1 88 PHE LYS 0.03 6295 1 1 1 1 88 PHE LEU 0.01 6295 1 1 1 1 185 HIS CYS 0.2 6295 1 1 1 1 185 HIS HIS 0.15 6295 1 1 1 1 185 HIS PRO 0.14 6295 1 1 1 1 185 HIS GLN 0.09 6295 1 1 1 1 185 HIS LYS 0.09 6295 1 1 1 1 185 HIS ARG 0.08 6295 1 1 1 1 185 HIS LEU 0.07 6295 1 1 1 1 185 HIS TRP 0.07 6295 1 1 1 1 185 HIS MET 0.03 6295 1 1 1 1 185 HIS GLU 0.03 6295 1 1 1 1 222 MET CYS 0.34 6295 1 1 1 1 222 MET MET 0.31 6295 1 1 1 1 222 MET GLN 0.18 6295 1 1 1 1 222 MET GLU 0.08 6295 1 1 1 1 222 MET LYS 0.06 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6295 _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 6295 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 6295 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6295 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6295 _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_