data_AVS_bmrb_pdb_report_6716 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6716 _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 6716 1 1 1 1 9 PHE Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 6716 1 1 1 1 54 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6716 1 1 1 1 74 GLN Anomalous Consistent Consistent Consistent Anomalous 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 6716 1 1 1 1 9 PHE C 175.047 . 175.49 2.13 8.3524e-01 6716 1 1 1 1 9 PHE CD1 133.93 . 131.38 1.38 6.4628e-02 6716 1 1 1 1 9 PHE CD2 133.93 . 131.33 1.48 7.8959e-02 6716 1 1 1 1 9 PHE CE1 133.93 M 130.48 1.29 7.4859e-03 6716 1 1 1 1 9 PHE CE2 133.93 M 130.6 0.97 5.9696e-04 6716 1 1 1 1 9 PHE HD1 6.884125 . 6.91 0.82 9.7483e-01 6716 1 1 1 1 9 PHE HD2 6.884125 . 6.89 0.86 9.9455e-01 6716 1 1 1 1 9 PHE HE1 7.770356 . 6.95 0.82 3.1710e-01 6716 1 1 1 1 9 PHE HE2 7.770356 . 6.94 0.86 3.3428e-01 6716 1 1 1 1 54 TYR C 180.948 M 175.39 1.89 3.2743e-03 6716 1 1 1 1 54 TYR CA 61.0775 . 58.02 2.64 2.4681e-01 6716 1 1 1 1 54 TYR CB 37.2905 . 39.16 2.23 4.0184e-01 6716 1 1 1 1 54 TYR CD1 133.39 . 132.54 1.35 5.2894e-01 6716 1 1 1 1 54 TYR CD2 133.39 . 132.26 1.99 5.7014e-01 6716 1 1 1 1 54 TYR CE1 117.58 . 117.81 2.09 9.1237e-01 6716 1 1 1 1 54 TYR CE2 117.58 . 117.91 2.6 8.9900e-01 6716 1 1 1 1 54 TYR H 7.928 . 8.37 0.75 5.5564e-01 6716 1 1 1 1 54 TYR HA 4.668138 . 4.63 0.56 9.4570e-01 6716 1 1 1 1 54 TYR HB2 3.099436 . 2.91 0.37 6.0866e-01 6716 1 1 1 1 54 TYR HB3 3.237274 . 2.91 0.37 3.7641e-01 6716 1 1 1 1 54 TYR HD1 7.433425 . 6.87 0.65 3.8605e-01 6716 1 1 1 1 54 TYR HD2 7.433425 . 6.86 0.68 3.9908e-01 6716 1 1 1 1 54 TYR HE1 6.771269 . 6.64 0.58 8.2095e-01 6716 1 1 1 1 54 TYR HE2 6.771269 . 6.63 0.61 8.1686e-01 6716 1 1 1 1 54 TYR N 115.905 . 120.79 4.69 2.9761e-01 6716 1 1 1 1 74 GLN C 175.269 . 176.39 1.96 5.6736e-01 6716 1 1 1 1 74 GLN CA 61.441 M 56.62 2.19 2.7710e-02 6716 1 1 1 1 74 GLN CB 25.622 . 29.1 1.97 7.7483e-02 6716 1 1 1 1 74 GLN CG 34.91 . 33.72 1.1 2.7933e-01 6716 1 1 1 1 74 GLN H 7.485 . 8.22 0.62 2.3583e-01 6716 1 1 1 1 74 GLN HA 3.863595 . 4.28 0.44 3.4396e-01 6716 1 1 1 1 74 GLN HB2 2.03252 . 2.05 0.28 9.5022e-01 6716 1 1 1 1 74 GLN HB3 2.224412 . 2.04 0.29 5.2484e-01 6716 1 1 1 1 74 GLN HG2 2.241673 . 2.32 0.29 7.8709e-01 6716 1 1 1 1 74 GLN HG3 2.60674 . 2.32 0.29 3.2278e-01 6716 1 1 1 1 74 GLN HE21 6.777941 . 7.17 0.46 3.9405e-01 6716 1 1 1 1 74 GLN HE22 7.463197 . 7.07 0.49 4.2230e-01 6716 1 1 1 1 74 GLN N 120.054 . 119.92 4.01 9.7334e-01 6716 1 1 1 1 74 GLN NE2 112.38 . 111.81 2.2 7.9556e-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 6716 1 1 1 1 9 PHE PHE 0.75 6716 1 1 1 1 9 PHE TYR 0.2 6716 1 1 1 1 9 PHE HIS 0.04 6716 1 1 1 1 54 TYR TYR 0.99 6716 1 1 1 1 74 GLN ILE 0.45 6716 1 1 1 1 74 GLN LYS 0.2 6716 1 1 1 1 74 GLN PRO 0.11 6716 1 1 1 1 74 GLN VAL 0.09 6716 1 1 1 1 74 GLN GLN 0.04 6716 1 1 1 1 74 GLN GLU 0.03 6716 1 1 1 1 74 GLN ARG 0.02 6716 1 1 1 1 74 GLN MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6716 _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 6716 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 6716 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6716 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6716 _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_