data_AVS_bmrb_pdb_report_16790 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16790 _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 57 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16790 1 1 1 1 103 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16790 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 57 GLN CA 59.107 . 56.62 2.19 2.5612e-01 16790 1 1 1 1 57 GLN CB 28.159 . 29.1 1.97 6.3289e-01 16790 1 1 1 1 57 GLN CG 31.891 . 33.72 1.1 9.6367e-02 16790 1 1 1 1 57 GLN H 7.214 . 8.22 0.62 1.0468e-01 16790 1 1 1 1 57 GLN HA 2.151 A 4.28 0.44 1.3073e-06 16790 1 1 1 1 57 GLN HB2 1.240 . 2.05 0.28 3.8175e-03 16790 1 1 1 1 57 GLN HB3 0.068 S 2.04 0.29 1.0462e-11 16790 1 1 1 1 57 GLN HG2 1.708 . 2.32 0.29 3.4829e-02 16790 1 1 1 1 57 GLN HG3 0.608 S 2.32 0.29 3.5598e-09 16790 1 1 1 1 57 GLN HE21 7.208 . 7.17 0.46 9.3416e-01 16790 1 1 1 1 57 GLN N 124.612 . 119.92 4.01 2.4197e-01 16790 1 1 1 1 57 GLN NE2 109.665 . 111.81 2.2 3.2956e-01 16790 1 1 1 1 103 TRP C 181.021 A 176.1 1.89 9.2222e-03 16790 1 1 1 1 103 TRP CA 62.775 . 57.71 2.65 5.5963e-02 16790 1 1 1 1 103 TRP CB 29.069 . 30.16 2.19 6.1836e-01 16790 1 1 1 1 103 TRP CD1 127.212 . 126.16 1.76 5.5002e-01 16790 1 1 1 1 103 TRP CE3 118.379 . 120.38 1.5 1.8220e-01 16790 1 1 1 1 103 TRP CZ2 114.304 . 114.19 1.09 9.1670e-01 16790 1 1 1 1 103 TRP CZ3 121.776 . 121.57 1.76 9.0682e-01 16790 1 1 1 1 103 TRP CH2 124.800 . 123.75 1.34 4.3329e-01 16790 1 1 1 1 103 TRP H 8.089 . 8.35 0.84 7.5602e-01 16790 1 1 1 1 103 TRP HA 4.036 . 4.74 0.55 2.0054e-01 16790 1 1 1 1 103 TRP HB2 3.125 . 3.22 0.36 7.9187e-01 16790 1 1 1 1 103 TRP HB3 3.080 . 3.18 0.36 7.8118e-01 16790 1 1 1 1 103 TRP HD1 7.018 . 7.16 0.34 6.7620e-01 16790 1 1 1 1 103 TRP HE1 9.086 . 10.13 0.53 4.8860e-02 16790 1 1 1 1 103 TRP HE3 6.803 . 7.17 1.03 7.2161e-01 16790 1 1 1 1 103 TRP HZ2 6.476 . 7.14 0.89 4.5563e-01 16790 1 1 1 1 103 TRP HZ3 6.685 . 6.68 1.02 9.9609e-01 16790 1 1 1 1 103 TRP HH2 6.678 . 6.82 0.94 8.7993e-01 16790 1 1 1 1 103 TRP N 121.319 . 121.87 4.58 9.0424e-01 16790 1 1 1 1 103 TRP NE1 129.285 . 129.48 2.56 9.3928e-01 16790 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 57 GLN LYS 0.38 16790 1 1 1 1 57 GLN ARG 0.37 16790 1 1 1 1 57 GLN GLN 0.12 16790 1 1 1 1 57 GLN MET 0.05 16790 1 1 1 1 57 GLN PRO 0.03 16790 1 1 1 1 57 GLN GLU 0.01 16790 1 1 1 1 103 TRP TRP 0.99 16790 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16790 _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 16790 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16790 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16790 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16790 _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_