data_AVS_bmrb_pdb_report_11125 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11125 _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 22 THR Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11125 1 1 1 1 28 TRP Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 11125 1 1 1 1 79 GLN Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 11125 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 22 THR C 172.689 . 174.6 1.8 2.8839e-01 11125 1 1 1 1 22 THR CA 57.276 . 62.15 2.72 7.3147e-02 11125 1 1 1 1 22 THR CB 68.547 . 69.64 1.7 5.2026e-01 11125 1 1 1 1 22 THR CG2 18.295 . 21.44 1.39 2.3661e-02 11125 1 1 1 1 22 THR H 7.372 . 8.27 0.62 1.4751e-01 11125 1 1 1 1 22 THR HA 4.391 . 4.48 0.5 8.5872e-01 11125 1 1 1 1 22 THR HB 4.448 . 4.17 0.37 4.5244e-01 11125 1 1 1 1 22 THR HG21 0.979 . 1.16 0.28 5.1800e-01 11125 1 1 1 1 22 THR HG22 0.979 . 1.16 0.28 5.1800e-01 11125 1 1 1 1 22 THR HG23 0.979 . 1.16 0.28 5.1800e-01 11125 1 1 1 1 22 THR N 95.770 A 115.7 5.05 7.9290e-05 11125 1 1 1 1 28 TRP C 170.363 A 176.1 1.89 2.4018e-03 11125 1 1 1 1 28 TRP CA 54.420 . 57.71 2.65 2.1442e-01 11125 1 1 1 1 28 TRP CB 27.782 . 30.16 2.19 2.7755e-01 11125 1 1 1 1 28 TRP CD1 123.937 . 126.16 1.76 2.0656e-01 11125 1 1 1 1 28 TRP CE3 116.766 . 120.38 1.5 1.5982e-02 11125 1 1 1 1 28 TRP CZ2 112.933 . 114.19 1.09 2.4882e-01 11125 1 1 1 1 28 TRP CZ3 119.283 . 121.57 1.76 1.9380e-01 11125 1 1 1 1 28 TRP CH2 120.469 . 123.75 1.34 1.4345e-02 11125 1 1 1 1 28 TRP H 8.042 . 8.35 0.84 7.1387e-01 11125 1 1 1 1 28 TRP HA 5.169 . 4.74 0.55 4.3539e-01 11125 1 1 1 1 28 TRP HB2 3.484 . 3.22 0.36 4.6336e-01 11125 1 1 1 1 28 TRP HB3 3.000 . 3.18 0.36 6.1707e-01 11125 1 1 1 1 28 TRP HD1 6.231 . 7.16 0.34 6.2884e-03 11125 1 1 1 1 28 TRP HE1 7.325 S 10.13 0.53 1.2069e-07 11125 1 1 1 1 28 TRP HE3 6.815 . 7.17 1.03 7.3035e-01 11125 1 1 1 1 28 TRP HZ2 7.133 . 7.14 0.89 9.9372e-01 11125 1 1 1 1 28 TRP HZ3 6.433 . 6.68 1.02 8.0866e-01 11125 1 1 1 1 28 TRP HH2 6.128 . 6.82 0.94 4.6163e-01 11125 1 1 1 1 28 TRP N 119.984 . 121.87 4.58 6.8049e-01 11125 1 1 1 1 28 TRP NE1 129.856 . 129.48 2.56 8.8323e-01 11125 1 1 1 1 79 GLN C 169.673 A 176.39 1.96 6.1020e-04 11125 1 1 1 1 79 GLN CA 51.156 . 56.62 2.19 1.2597e-02 11125 1 1 1 1 79 GLN CB 29.396 . 29.1 1.97 8.8056e-01 11125 1 1 1 1 79 GLN CG 31.251 . 33.72 1.1 2.4797e-02 11125 1 1 1 1 79 GLN H 8.433 . 8.22 0.62 7.3119e-01 11125 1 1 1 1 79 GLN HA 4.678 . 4.28 0.44 3.6571e-01 11125 1 1 1 1 79 GLN HB2 0.880 S 2.05 0.28 2.9335e-05 11125 1 1 1 1 79 GLN HB3 0.666 S 2.04 0.29 2.1591e-06 11125 1 1 1 1 79 GLN HG2 1.544 . 2.32 0.29 7.4537e-03 11125 1 1 1 1 79 GLN HG3 1.544 . 2.32 0.29 7.4537e-03 11125 1 1 1 1 79 GLN HE21 6.347 . 7.17 0.46 7.3594e-02 11125 1 1 1 1 79 GLN HE22 6.877 . 7.07 0.49 6.9367e-01 11125 1 1 1 1 79 GLN N 125.155 . 119.92 4.01 1.9173e-01 11125 1 1 1 1 79 GLN NE2 109.790 . 111.81 2.2 3.5852e-01 11125 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 22 THR ALA 0.54 11125 1 1 1 1 22 THR CYS 0.27 11125 1 1 1 1 22 THR THR 0.14 11125 1 1 1 1 22 THR SER 0.03 11125 1 1 1 1 28 TRP CYS 0.91 11125 1 1 1 1 28 TRP TRP 0.08 11125 1 1 1 1 79 GLN PRO 0.37 11125 1 1 1 1 79 GLN CYS 0.29 11125 1 1 1 1 79 GLN LYS 0.11 11125 1 1 1 1 79 GLN MET 0.1 11125 1 1 1 1 79 GLN ARG 0.1 11125 1 1 1 1 79 GLN GLN 0.01 11125 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11125 _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 11125 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11125 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11125 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11125 _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_