data_AVS_bmrb_pdb_report_4829 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4829 _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 4829 1 1 1 1 5 PRO Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 4829 1 1 1 1 14 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4829 1 1 1 1 37 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4829 1 1 1 1 47 TRP Anomalous Suspicious 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 4829 1 1 1 1 5 PRO CA 60.559 . 63.3 1.64 9.4654e-02 4829 1 1 1 1 5 PRO CB 26.167 M 31.81 1.54 2.4803e-04 4829 1 1 1 1 5 PRO HA 4.467 . 4.41 0.36 8.7419e-01 4829 1 1 1 1 5 PRO HB2 2.493 . 2.05 0.39 2.5600e-01 4829 1 1 1 1 5 PRO HB3 1.693 . 2.05 0.39 3.5999e-01 4829 1 1 1 1 5 PRO HG2 1.801 . 1.93 0.36 7.2009e-01 4829 1 1 1 1 5 PRO HG3 1.801 . 1.92 0.37 7.4774e-01 4829 1 1 1 1 5 PRO HD2 3.604 . 3.64 0.36 9.2034e-01 4829 1 1 1 1 14 GLN CA 56.819 . 56.62 2.19 9.2760e-01 4829 1 1 1 1 14 GLN CB 24.812 . 29.1 1.97 2.9507e-02 4829 1 1 1 1 14 GLN H 8.457 . 8.22 0.62 7.0227e-01 4829 1 1 1 1 14 GLN HA 3.467 . 4.28 0.44 6.4642e-02 4829 1 1 1 1 14 GLN HB2 1.988 . 2.05 0.28 8.2476e-01 4829 1 1 1 1 14 GLN HB3 2.239 . 2.04 0.29 4.9258e-01 4829 1 1 1 1 14 GLN HE21 3.727 M 7.17 0.46 7.1666e-14 4829 1 1 1 1 14 GLN HE22 6.928 . 7.07 0.49 7.7197e-01 4829 1 1 1 1 14 GLN N 118.326 . 119.92 4.01 6.9099e-01 4829 1 1 1 1 14 GLN NE2 105.311 . 111.81 2.2 3.1359e-03 4829 1 1 1 1 37 TYR CA 53.195 . 58.02 2.64 6.7602e-02 4829 1 1 1 1 37 TYR CB 36.482 . 39.16 2.23 2.2979e-01 4829 1 1 1 1 37 TYR CD1 130.374 . 132.54 1.35 1.0862e-01 4829 1 1 1 1 37 TYR CD2 130.374 . 132.26 1.99 3.4326e-01 4829 1 1 1 1 37 TYR CE1 114.58 . 117.81 2.09 1.2224e-01 4829 1 1 1 1 37 TYR CE2 114.58 M 117.91 2.6 2.0027e-01 4829 1 1 1 1 37 TYR H 8.522 . 8.37 0.75 8.3940e-01 4829 1 1 1 1 37 TYR HA 5.184 . 4.63 0.56 3.2252e-01 4829 1 1 1 1 37 TYR HB2 3.554 . 2.91 0.37 8.1764e-02 4829 1 1 1 1 37 TYR HB3 3.052 . 2.91 0.37 7.0114e-01 4829 1 1 1 1 37 TYR HD1 6.331 . 6.87 0.65 4.0697e-01 4829 1 1 1 1 37 TYR HD2 6.331 . 6.86 0.68 4.3660e-01 4829 1 1 1 1 37 TYR HE1 6.673 . 6.64 0.58 9.5463e-01 4829 1 1 1 1 37 TYR HE2 6.673 . 6.63 0.61 9.4380e-01 4829 1 1 1 1 37 TYR N 117.11 . 120.79 4.69 4.3266e-01 4829 1 1 1 1 47 TRP CA 56.818 . 57.71 2.65 7.3642e-01 4829 1 1 1 1 47 TRP CB 25.226 . 30.16 2.19 2.4261e-02 4829 1 1 1 1 47 TRP CD1 117.424 M 126.16 1.76 6.9185e-07 4829 1 1 1 1 47 TRP CE3 126.804 S 120.38 1.5 1.8467e-05 4829 1 1 1 1 47 TRP CZ2 114.641 . 114.19 1.09 6.7905e-01 4829 1 1 1 1 47 TRP CZ3 130.374 M 121.57 1.76 5.6658e-07 4829 1 1 1 1 47 TRP CH2 130.071 M 123.75 1.34 2.3915e-06 4829 1 1 1 1 47 TRP H 8.222 . 8.35 0.84 8.7889e-01 4829 1 1 1 1 47 TRP HA 4.37 . 4.74 0.55 5.0112e-01 4829 1 1 1 1 47 TRP HB2 3.632 . 3.22 0.36 2.5244e-01 4829 1 1 1 1 47 TRP HB3 3.732 . 3.18 0.36 1.2519e-01 4829 1 1 1 1 47 TRP HD1 7.075 . 7.16 0.34 8.0259e-01 4829 1 1 1 1 47 TRP HE1 10.542 . 10.13 0.53 4.3695e-01 4829 1 1 1 1 47 TRP HE3 8.016 . 7.17 1.03 4.1144e-01 4829 1 1 1 1 47 TRP HZ2 6.656 . 7.14 0.89 5.8657e-01 4829 1 1 1 1 47 TRP HZ3 6.342 . 6.68 1.02 7.4036e-01 4829 1 1 1 1 47 TRP HH2 6.669 . 6.82 0.94 8.7238e-01 4829 1 1 1 1 47 TRP N 120.597 . 121.87 4.58 7.8105e-01 4829 1 1 1 1 47 TRP NE1 131.082 . 129.48 2.56 5.3146e-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 4829 1 1 1 1 5 PRO ILE 0.49 4829 1 1 1 1 5 PRO ARG 0.16 4829 1 1 1 1 5 PRO LYS 0.1 4829 1 1 1 1 5 PRO TRP 0.06 4829 1 1 1 1 5 PRO LEU 0.04 4829 1 1 1 1 5 PRO GLN 0.04 4829 1 1 1 1 5 PRO HIS 0.03 4829 1 1 1 1 5 PRO GLU 0.02 4829 1 1 1 1 5 PRO VAL 0.01 4829 1 1 1 1 14 GLN LYS 0.38 4829 1 1 1 1 14 GLN LEU 0.33 4829 1 1 1 1 14 GLN ARG 0.12 4829 1 1 1 1 14 GLN ILE 0.04 4829 1 1 1 1 14 GLN GLN 0.03 4829 1 1 1 1 14 GLN MET 0.03 4829 1 1 1 1 14 GLN HIS 0.02 4829 1 1 1 1 14 GLN TRP 0.01 4829 1 1 1 1 37 TYR TYR 0.89 4829 1 1 1 1 37 TYR HIS 0.1 4829 1 1 1 1 47 TRP HIS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4829 _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 4829 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 4829 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4829 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4829 _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_