data_AVS_bmrb_pdb_report_15961 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15961 _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 32 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15961 1 1 1 1 77 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15961 1 1 1 1 79 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15961 1 1 1 1 106 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15961 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 32 TRP C 173.330 . 176.1 1.89 1.4275e-01 15961 1 1 1 1 32 TRP CA 58.377 . 57.71 2.65 8.0127e-01 15961 1 1 1 1 32 TRP CB 30.670 . 30.16 2.19 8.1586e-01 15961 1 1 1 1 32 TRP CD1 129.5 . 126.16 1.76 5.7732e-02 15961 1 1 1 1 32 TRP CH2 129.5 A 123.75 1.34 1.7783e-05 15961 1 1 1 1 32 TRP H 9.635 . 8.35 0.84 1.2608e-01 15961 1 1 1 1 32 TRP HA 5.278 . 4.74 0.55 3.2798e-01 15961 1 1 1 1 32 TRP HB2 3.379 . 3.22 0.36 6.5873e-01 15961 1 1 1 1 32 TRP HB3 3.246 . 3.18 0.36 8.5454e-01 15961 1 1 1 1 32 TRP HD1 7.311 . 7.16 0.34 6.5696e-01 15961 1 1 1 1 32 TRP HE1 9.530 . 10.13 0.53 2.5760e-01 15961 1 1 1 1 32 TRP HZ2 6.71 . 7.14 0.89 6.2899e-01 15961 1 1 1 1 32 TRP HZ3 7.24 . 6.68 1.02 5.8299e-01 15961 1 1 1 1 32 TRP HH2 7.34 . 6.82 0.94 5.8013e-01 15961 1 1 1 1 32 TRP N 120.519 . 121.87 4.58 7.6801e-01 15961 1 1 1 1 32 TRP NE1 129.1 . 129.48 2.56 8.8200e-01 15961 1 1 1 1 77 CYS C 172.580 . 174.78 1.99 2.6893e-01 15961 1 1 1 1 77 CYS CA 55.542 . 57.43 3.41 5.7981e-01 15961 1 1 1 1 77 CYS CB 50.817 . 34.15 6.77 1.3821e-02 15961 1 1 1 1 77 CYS H 8.333 . 8.42 0.66 8.9513e-01 15961 1 1 1 1 77 CYS HA 6.238 A 4.73 0.57 8.1543e-03 15961 1 1 1 1 77 CYS HB2 2.962 . 2.95 0.43 9.7774e-01 15961 1 1 1 1 77 CYS HB3 2.582 . 2.98 0.45 3.7646e-01 15961 1 1 1 1 77 CYS N 115.633 . 119.95 4.79 3.6745e-01 15961 1 1 1 1 79 LEU C 175.389 . 176.97 2.09 4.4937e-01 15961 1 1 1 1 79 LEU CA 53.876 . 55.65 2.21 4.2214e-01 15961 1 1 1 1 79 LEU CB 46.140 . 42.37 1.86 4.2675e-02 15961 1 1 1 1 79 LEU CG 27.98 . 26.77 1.25 3.3304e-01 15961 1 1 1 1 79 LEU CD1 22.293 . 24.73 1.71 1.5411e-01 15961 1 1 1 1 79 LEU CD2 28.76 A 24.1 1.78 8.8453e-03 15961 1 1 1 1 79 LEU H 9.506 . 8.22 0.65 4.7877e-02 15961 1 1 1 1 79 LEU HA 5.346 . 4.32 0.47 2.9037e-02 15961 1 1 1 1 79 LEU HB2 1.86 . 1.63 0.34 4.9874e-01 15961 1 1 1 1 79 LEU HB3 1.25 . 1.57 0.36 3.7406e-01 15961 1 1 1 1 79 LEU HG 1.46 . 1.54 0.33 8.0845e-01 15961 1 1 1 1 79 LEU HD11 1.08 . 0.77 0.27 2.5091e-01 15961 1 1 1 1 79 LEU HD12 1.08 . 0.77 0.27 2.5091e-01 15961 1 1 1 1 79 LEU HD13 1.08 . 0.77 0.27 2.5091e-01 15961 1 1 1 1 79 LEU HD21 1.08 . 0.76 0.28 2.5310e-01 15961 1 1 1 1 79 LEU HD22 1.08 . 0.76 0.28 2.5310e-01 15961 1 1 1 1 79 LEU HD23 1.08 . 0.76 0.28 2.5310e-01 15961 1 1 1 1 79 LEU N 125.001 . 121.98 4.07 4.5793e-01 15961 1 1 1 1 106 PHE C 175.016 . 175.49 2.13 8.2390e-01 15961 1 1 1 1 106 PHE CA 56.089 . 58.25 2.73 4.2861e-01 15961 1 1 1 1 106 PHE CB 43.280 . 39.95 2.04 1.0261e-01 15961 1 1 1 1 106 PHE CD1 132.8 . 131.38 1.38 3.0349e-01 15961 1 1 1 1 106 PHE CD2 132.8 . 131.33 1.48 3.2059e-01 15961 1 1 1 1 106 PHE CE1 133.8 A 130.48 1.29 1.0063e-02 15961 1 1 1 1 106 PHE CZ 129.5 . 129.11 1.68 8.1643e-01 15961 1 1 1 1 106 PHE H 8.315 . 8.42 0.74 8.8717e-01 15961 1 1 1 1 106 PHE HA 6.2 . 4.62 0.58 6.4470e-03 15961 1 1 1 1 106 PHE HB2 3.114 . 2.99 0.37 7.3752e-01 15961 1 1 1 1 106 PHE HB3 3.04 . 2.97 0.38 8.5385e-01 15961 1 1 1 1 106 PHE HD1 7.36 . 6.91 0.82 5.8316e-01 15961 1 1 1 1 106 PHE HD2 7.36 . 6.89 0.86 5.8471e-01 15961 1 1 1 1 106 PHE HE1 7.308 . 6.95 0.82 6.6241e-01 15961 1 1 1 1 106 PHE HE2 7.308 . 6.94 0.86 6.6872e-01 15961 1 1 1 1 106 PHE HZ 6.614 . 6.92 0.8 7.0209e-01 15961 1 1 1 1 106 PHE N 114.099 . 120.69 4.18 1.1484e-01 15961 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 32 TRP CYS 0.69 15961 1 1 1 1 32 TRP HIS 0.3 15961 1 1 1 1 77 CYS CYS 0.99 15961 1 1 1 1 79 LEU GLY 0.46 15961 1 1 1 1 79 LEU CYS 0.34 15961 1 1 1 1 79 LEU ALA 0.14 15961 1 1 1 1 79 LEU ARG 0.02 15961 1 1 1 1 79 LEU LEU 0.01 15961 1 1 1 1 106 PHE CYS 0.63 15961 1 1 1 1 106 PHE GLY 0.25 15961 1 1 1 1 106 PHE PHE 0.1 15961 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15961 _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 15961 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15961 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15961 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15961 _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_