data_AVS_bmrb_pdb_report_15189 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15189 _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 15189 1 1 1 1 25 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15189 1 1 1 1 33 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 15189 1 1 1 1 33 ARG . . . . . . "HD2 > HB3" 0.9951 15189 1 1 1 1 48 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15189 1 1 1 1 109 GLY 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 15189 1 1 1 1 25 TRP C 175.188 . 176.1 1.89 6.2942e-01 15189 1 1 1 1 25 TRP CA 54.858 . 57.71 2.65 2.8183e-01 15189 1 1 1 1 25 TRP CB 26.868 . 30.16 2.19 1.3279e-01 15189 1 1 1 1 25 TRP CD1 122.085 . 126.16 1.76 2.0594e-02 15189 1 1 1 1 25 TRP CE3 119.439 . 120.38 1.5 5.3044e-01 15189 1 1 1 1 25 TRP CZ2 113.174 . 114.19 1.09 3.5128e-01 15189 1 1 1 1 25 TRP CZ3 124.513 . 121.57 1.76 9.4493e-02 15189 1 1 1 1 25 TRP CH2 120.823 . 123.75 1.34 2.8938e-02 15189 1 1 1 1 25 TRP H 8.395 . 8.35 0.84 9.5728e-01 15189 1 1 1 1 25 TRP HA 3.574 . 4.74 0.55 3.4006e-02 15189 1 1 1 1 25 TRP HB2 2.394 . 3.22 0.36 2.1765e-02 15189 1 1 1 1 25 TRP HB3 2.849 . 3.18 0.36 3.5786e-01 15189 1 1 1 1 25 TRP HD1 5.216 M 7.16 0.34 1.0801e-08 15189 1 1 1 1 25 TRP HE1 8.45 . 10.13 0.53 1.5254e-03 15189 1 1 1 1 25 TRP HE3 7.285 . 7.17 1.03 9.1110e-01 15189 1 1 1 1 25 TRP HZ2 6.825 . 7.14 0.89 7.2339e-01 15189 1 1 1 1 25 TRP HZ3 6.932 . 6.68 1.02 8.0486e-01 15189 1 1 1 1 25 TRP HH2 6.914 . 6.82 0.94 9.2034e-01 15189 1 1 1 1 25 TRP N 117.584 . 121.87 4.58 3.4937e-01 15189 1 1 1 1 25 TRP NE1 126.209 . 129.48 2.56 2.0134e-01 15189 1 1 1 1 33 ARG C 172.026 . 176.49 2.16 3.8766e-02 15189 1 1 1 1 33 ARG CA 54.741 . 56.95 2.41 3.5935e-01 15189 1 1 1 1 33 ARG CB 32.663 . 30.66 1.77 2.5779e-01 15189 1 1 1 1 33 ARG CG 25.39 . 27.31 1.65 2.4457e-01 15189 1 1 1 1 33 ARG CD 42.641 . 43.1 1.1 6.7648e-01 15189 1 1 1 1 33 ARG H 9.155 . 8.24 0.6 1.2726e-01 15189 1 1 1 1 33 ARG HA 4.512 . 4.27 0.44 5.8232e-01 15189 1 1 1 1 33 ARG HB2 1.327 . 1.79 0.28 9.8215e-02 15189 1 1 1 1 33 ARG HB3 1.477 . 1.78 0.28 2.7919e-01 15189 1 1 1 1 33 ARG HG2 0.702 . 1.58 0.27 1.1466e-03 15189 1 1 1 1 33 ARG HG3 1.011 . 1.58 0.27 3.5082e-02 15189 1 1 1 1 33 ARG HD2 1.023 M 3.13 0.23 5.1481e-20 15189 1 1 1 1 33 ARG HD3 2.062 S 3.13 0.22 1.2066e-06 15189 1 1 1 1 33 ARG N 116.738 . 120.61 3.9 3.2080e-01 15189 1 1 1 1 48 TYR C 174.575 . 175.39 1.89 6.6631e-01 15189 1 1 1 1 48 TYR CA 56.978 . 58.02 2.64 6.9307e-01 15189 1 1 1 1 48 TYR CB 37.557 . 39.16 2.23 4.7224e-01 15189 1 1 1 1 48 TYR CD1 132.43 . 132.54 1.35 9.3506e-01 15189 1 1 1 1 48 TYR CD2 132.43 . 132.26 1.99 9.3192e-01 15189 1 1 1 1 48 TYR CE1 117.201 . 117.81 2.09 7.7075e-01 15189 1 1 1 1 48 TYR CE2 117.201 . 117.91 2.6 7.8509e-01 15189 1 1 1 1 48 TYR H 7.314 . 8.37 0.75 1.5913e-01 15189 1 1 1 1 48 TYR HA 3.884 . 4.63 0.56 1.8281e-01 15189 1 1 1 1 48 TYR HB2 0.177 M 2.91 0.37 1.5076e-13 15189 1 1 1 1 48 TYR HB3 2.037 . 2.91 0.37 1.8302e-02 15189 1 1 1 1 48 TYR HD1 5.367 . 6.87 0.65 2.0761e-02 15189 1 1 1 1 48 TYR HD2 5.367 . 6.86 0.68 2.8121e-02 15189 1 1 1 1 48 TYR HE1 6.286 . 6.64 0.58 5.4163e-01 15189 1 1 1 1 48 TYR HE2 6.286 . 6.63 0.61 5.7280e-01 15189 1 1 1 1 48 TYR N 126.858 . 120.79 4.69 1.9573e-01 15189 1 1 1 1 109 GLY C 171.39 . 174.04 1.94 1.7195e-01 15189 1 1 1 1 109 GLY CA 42.802 . 45.33 1.42 7.5030e-02 15189 1 1 1 1 109 GLY H 2.821 M 8.34 0.74 8.7774e-14 15189 1 1 1 1 109 GLY HA2 0.452 S 3.95 0.4 2.2302e-18 15189 1 1 1 1 109 GLY HA3 2.208 S 3.93 0.4 1.6699e-05 15189 1 1 1 1 109 GLY N 108.808 . 109.91 4.29 7.9727e-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 15189 1 1 1 1 25 TRP CYS 0.97 15189 1 1 1 1 25 TRP TRP 0.01 15189 1 1 1 1 33 ARG LYS 0.38 15189 1 1 1 1 33 ARG CYS 0.35 15189 1 1 1 1 33 ARG ARG 0.22 15189 1 1 1 1 33 ARG GLY 0.02 15189 1 1 1 1 48 TYR TYR 0.52 15189 1 1 1 1 48 TYR CYS 0.46 15189 1 1 1 1 109 GLY LEU 0.3 15189 1 1 1 1 109 GLY ARG 0.28 15189 1 1 1 1 109 GLY LYS 0.1 15189 1 1 1 1 109 GLY ASP 0.07 15189 1 1 1 1 109 GLY CYS 0.07 15189 1 1 1 1 109 GLY PHE 0.05 15189 1 1 1 1 109 GLY TYR 0.03 15189 1 1 1 1 109 GLY GLY 0.02 15189 1 1 1 1 109 GLY ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15189 _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 15189 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 15189 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15189 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15189 _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_