data_AVS_bmrb_pdb_report_15835 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15835 _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 15835 1 1 1 1 102 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15835 1 1 1 1 131 LEU Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 15835 1 1 1 1 133 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 15835 1 1 1 1 149 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 1.0000 15835 1 1 1 1 149 TRP . . . . . . "HE1 > HB2" 1.0000 15835 1 1 1 1 149 TRP . . . . . . "HE1 > HB3" 1.0000 15835 1 1 1 1 149 TRP . . . . . . "HE1 > HD1" 0.9930 15835 1 1 1 1 149 TRP . . . . . . "HE1 > HZ3" 0.9924 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 15835 1 1 1 1 102 ALA C 176.458 . 177.8 2.18 5.3816e-01 15835 1 1 1 1 102 ALA CA 50.836 . 53.16 2.06 2.5925e-01 15835 1 1 1 1 102 ALA CB 23.957 . 18.9 1.85 6.2663e-03 15835 1 1 1 1 102 ALA H 9.282 . 8.2 0.6 7.1336e-02 15835 1 1 1 1 102 ALA HA 6.175 M 4.26 0.42 5.1270e-06 15835 1 1 1 1 102 ALA HB 1.529 . 1.38 0.25 5.5118e-01 15835 1 1 1 1 102 ALA N 127.700 . 123.23 3.7 2.2701e-01 15835 1 1 1 1 131 LEU C 175.368 . 176.97 2.09 4.4337e-01 15835 1 1 1 1 131 LEU CA 53.197 . 55.65 2.21 2.6702e-01 15835 1 1 1 1 131 LEU CB 45.540 . 42.37 1.86 8.8325e-02 15835 1 1 1 1 131 LEU CG 26.834 . 26.77 1.25 9.5917e-01 15835 1 1 1 1 131 LEU CD1 26.667 . 24.73 1.71 2.5732e-01 15835 1 1 1 1 131 LEU CD2 22.775 . 24.1 1.78 4.5665e-01 15835 1 1 1 1 131 LEU H 9.115 . 8.22 0.65 1.6854e-01 15835 1 1 1 1 131 LEU HA 5.130 . 4.32 0.47 8.4816e-02 15835 1 1 1 1 131 LEU HB2 1.321 . 1.63 0.34 3.6344e-01 15835 1 1 1 1 131 LEU HB3 0.895 . 1.57 0.36 6.0793e-02 15835 1 1 1 1 131 LEU HG 0.238 S 1.54 0.33 7.9649e-05 15835 1 1 1 1 131 LEU HD1 -0.673 S 0.77 0.27 9.0695e-08 15835 1 1 1 1 131 LEU HD2 -0.390 S 0.76 0.28 4.0058e-05 15835 1 1 1 1 131 LEU N 103.811 M 121.98 4.07 8.0396e-06 15835 1 1 1 1 133 HIS C 175.318 . 175.19 2.14 9.5230e-01 15835 1 1 1 1 133 HIS CA 54.295 . 56.37 2.4 3.8727e-01 15835 1 1 1 1 133 HIS CB 33.962 . 29.95 2.15 6.2035e-02 15835 1 1 1 1 133 HIS CD2 116.830 . 119.84 3.3 3.6171e-01 15835 1 1 1 1 133 HIS CE1 135.527 . 136.05 3.58 8.8385e-01 15835 1 1 1 1 133 HIS H 9.484 . 8.25 0.74 9.5402e-02 15835 1 1 1 1 133 HIS HA 5.538 . 4.62 0.51 7.1861e-02 15835 1 1 1 1 133 HIS HB2 3.406 . 3.12 0.43 5.0598e-01 15835 1 1 1 1 133 HIS HB3 2.356 . 3.11 0.45 9.3825e-02 15835 1 1 1 1 133 HIS HD2 7.378 . 7.08 0.5 5.5118e-01 15835 1 1 1 1 133 HIS HE1 8.146 . 8.08 0.57 9.0782e-01 15835 1 1 1 1 133 HIS N 135.322 M 119.44 4.52 4.4188e-04 15835 1 1 1 1 149 TRP C 178.589 . 176.1 1.89 1.8786e-01 15835 1 1 1 1 149 TRP CA 55.916 . 57.71 2.65 4.9842e-01 15835 1 1 1 1 149 TRP CB 29.686 . 30.16 2.19 8.2865e-01 15835 1 1 1 1 149 TRP CD1 127.168 . 126.16 1.76 5.6683e-01 15835 1 1 1 1 149 TRP CE3 121.215 . 120.38 1.5 5.7776e-01 15835 1 1 1 1 149 TRP CZ2 114.967 . 114.19 1.09 4.7594e-01 15835 1 1 1 1 149 TRP CZ3 120.667 . 121.57 1.76 6.0790e-01 15835 1 1 1 1 149 TRP CH2 122.951 . 123.75 1.34 5.5100e-01 15835 1 1 1 1 149 TRP H 8.828 . 8.35 0.84 5.6932e-01 15835 1 1 1 1 149 TRP HA 4.910 . 4.74 0.55 7.5725e-01 15835 1 1 1 1 149 TRP HB2 2.730 . 3.22 0.36 1.7348e-01 15835 1 1 1 1 149 TRP HB3 2.200 . 3.18 0.36 6.4845e-03 15835 1 1 1 1 149 TRP HD1 6.650 . 7.16 0.34 1.3361e-01 15835 1 1 1 1 149 TRP HE1 -1.279 M 10.13 0.53 0.0000e+00 15835 1 1 1 1 149 TRP HE3 7.390 . 7.17 1.03 8.3087e-01 15835 1 1 1 1 149 TRP HZ2 5.941 . 7.14 0.89 1.7792e-01 15835 1 1 1 1 149 TRP HZ3 6.930 . 6.68 1.02 8.0638e-01 15835 1 1 1 1 149 TRP HH2 6.504 . 6.82 0.94 7.3674e-01 15835 1 1 1 1 149 TRP N 120.889 . 121.87 4.58 8.3040e-01 15835 1 1 1 1 149 TRP NE1 135.599 . 129.48 2.56 1.6838e-02 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 15835 1 1 1 1 102 ALA LEU 0.42 15835 1 1 1 1 102 ALA CYS 0.22 15835 1 1 1 1 102 ALA PRO 0.1 15835 1 1 1 1 102 ALA LYS 0.09 15835 1 1 1 1 102 ALA ALA 0.05 15835 1 1 1 1 102 ALA MET 0.04 15835 1 1 1 1 102 ALA ARG 0.02 15835 1 1 1 1 131 LEU GLY 0.55 15835 1 1 1 1 131 LEU LEU 0.19 15835 1 1 1 1 131 LEU CYS 0.16 15835 1 1 1 1 131 LEU ALA 0.07 15835 1 1 1 1 131 LEU ARG 0.01 15835 1 1 1 1 133 HIS CYS 0.65 15835 1 1 1 1 133 HIS HIS 0.27 15835 1 1 1 1 133 HIS TYR 0.03 15835 1 1 1 1 133 HIS TRP 0.03 15835 1 1 1 1 149 TRP TRP 0.54 15835 1 1 1 1 149 TRP CYS 0.42 15835 1 1 1 1 149 TRP HIS 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15835 _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 15835 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 15835 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15835 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15835 _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_