data_AVS_bmrb_pdb_report_7105 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7105 _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 12 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7105 1 1 1 1 15 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7105 1 1 1 1 135 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 7105 1 1 1 1 135 LYS . . . . . . "HE3 > HB2" 0.9970 7105 1 1 1 1 135 LYS . . . . . . "HE2 > HB3" 0.9957 7105 1 1 1 1 135 LYS . . . . . . "HE3 > HB3" 0.9974 7105 1 1 1 2 1 DG UNSUPPORTED . . . . . . . 7105 1 1 1 2 2 DG UNSUPPORTED . . . . . . . 7105 1 1 1 2 3 DG UNSUPPORTED . . . . . . . 7105 1 1 1 2 4 DA UNSUPPORTED . . . . . . . 7105 1 1 1 2 5 DT UNSUPPORTED . . . . . . . 7105 1 1 1 2 6 DC UNSUPPORTED . . . . . . . 7105 1 1 1 2 7 DT UNSUPPORTED . . . . . . . 7105 1 1 1 2 8 DA UNSUPPORTED . . . . . . . 7105 1 1 1 2 9 DA UNSUPPORTED . . . . . . . 7105 1 1 1 2 10 DA UNSUPPORTED . . . . . . . 7105 1 1 1 2 11 DC UNSUPPORTED . . . . . . . 7105 1 1 1 2 12 DA UNSUPPORTED . . . . . . . 7105 1 1 1 2 13 DA UNSUPPORTED . . . . . . . 7105 1 1 1 2 14 DT UNSUPPORTED . . . . . . . 7105 1 1 1 2 15 DG UNSUPPORTED . . . . . . . 7105 1 1 1 2 16 DC UNSUPPORTED . . . . . . . 7105 1 1 1 3 1 DG UNSUPPORTED . . . . . . . 7105 1 1 1 3 2 DC UNSUPPORTED . . . . . . . 7105 1 1 1 3 3 DA UNSUPPORTED . . . . . . . 7105 1 1 1 3 4 DT UNSUPPORTED . . . . . . . 7105 1 1 1 3 5 DT UNSUPPORTED . . . . . . . 7105 1 1 1 3 6 DG UNSUPPORTED . . . . . . . 7105 1 1 1 3 7 DT UNSUPPORTED . . . . . . . 7105 1 1 1 3 8 DT UNSUPPORTED . . . . . . . 7105 1 1 1 3 9 DT UNSUPPORTED . . . . . . . 7105 1 1 1 3 10 DA UNSUPPORTED . . . . . . . 7105 1 1 1 3 11 DG UNSUPPORTED . . . . . . . 7105 1 1 1 3 12 DA UNSUPPORTED . . . . . . . 7105 1 1 1 3 13 DT UNSUPPORTED . . . . . . . 7105 1 1 1 3 14 DC UNSUPPORTED . . . . . . . 7105 1 1 1 3 15 DC UNSUPPORTED . . . . . . . 7105 1 1 1 3 16 DC UNSUPPORTED . . . . . . . 7105 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 12 PHE CA 59.777 . 58.25 2.73 5.7593e-01 7105 1 1 1 1 12 PHE CB 38.168 . 39.95 2.04 3.8237e-01 7105 1 1 1 1 12 PHE CD1 131.717 . 131.38 1.38 8.0707e-01 7105 1 1 1 1 12 PHE CD2 131.717 . 131.33 1.48 7.9372e-01 7105 1 1 1 1 12 PHE CE1 129.902 . 130.48 1.29 6.5411e-01 7105 1 1 1 1 12 PHE CE2 129.902 . 130.6 0.97 4.7178e-01 7105 1 1 1 1 12 PHE CZ 132.458 . 129.11 1.68 4.6277e-02 7105 1 1 1 1 12 PHE H 7.152 . 8.42 0.74 8.6618e-02 7105 1 1 1 1 12 PHE HA 2.641 A 4.62 0.58 6.4472e-04 7105 1 1 1 1 12 PHE HB2 2.407 . 2.99 0.37 1.1510e-01 7105 1 1 1 1 12 PHE HB3 2.407 . 2.97 0.38 1.3845e-01 7105 1 1 1 1 12 PHE HD1 7.530 . 6.91 0.82 4.4959e-01 7105 1 1 1 1 12 PHE HD2 7.530 . 6.89 0.86 4.5676e-01 7105 1 1 1 1 12 PHE HE1 7.687 . 6.95 0.82 3.6877e-01 7105 1 1 1 1 12 PHE HE2 7.687 . 6.94 0.86 3.8506e-01 7105 1 1 1 1 12 PHE HZ 7.100 . 6.92 0.8 8.2198e-01 7105 1 1 1 1 12 PHE N 113.321 . 120.69 4.18 7.7914e-02 7105 1 1 1 1 15 TRP C 176.402 . 176.1 1.89 8.7305e-01 7105 1 1 1 1 15 TRP CA 60.894 . 57.71 2.65 2.2955e-01 7105 1 1 1 1 15 TRP CB 29.321 . 30.16 2.19 7.0164e-01 7105 1 1 1 1 15 TRP CD1 128.171 . 126.16 1.76 2.5320e-01 7105 1 1 1 1 15 TRP CE3 120.464 . 120.38 1.5 9.5534e-01 7105 1 1 1 1 15 TRP CZ2 113.802 . 114.19 1.09 7.2187e-01 7105 1 1 1 1 15 TRP CZ3 124.251 . 121.57 1.76 1.2768e-01 7105 1 1 1 1 15 TRP CH2 122.262 . 123.75 1.34 2.6681e-01 7105 1 1 1 1 15 TRP H 7.674 . 8.35 0.84 4.2096e-01 7105 1 1 1 1 15 TRP HA 3.643 . 4.74 0.55 4.6093e-02 7105 1 1 1 1 15 TRP HB2 2.765 . 3.22 0.36 2.0627e-01 7105 1 1 1 1 15 TRP HB3 2.403 . 3.18 0.36 3.0902e-02 7105 1 1 1 1 15 TRP HD1 5.758 A 7.16 0.34 3.7311e-05 7105 1 1 1 1 15 TRP HE1 10.219 . 10.13 0.53 8.6664e-01 7105 1 1 1 1 15 TRP HE3 6.800 . 7.17 1.03 7.1943e-01 7105 1 1 1 1 15 TRP HZ2 7.372 . 7.14 0.89 7.9434e-01 7105 1 1 1 1 15 TRP HZ3 7.366 . 6.68 1.02 5.0123e-01 7105 1 1 1 1 15 TRP HH2 7.032 . 6.82 0.94 8.2157e-01 7105 1 1 1 1 15 TRP N 120.354 . 121.87 4.58 7.4064e-01 7105 1 1 1 1 15 TRP NE1 130.069 . 129.48 2.56 8.1803e-01 7105 1 1 1 1 135 LYS CA 59.171 . 56.84 2.25 3.0020e-01 7105 1 1 1 1 135 LYS CB 34.205 . 32.83 1.88 4.6455e-01 7105 1 1 1 1 135 LYS CG 26.628 . 24.91 1.31 1.8971e-01 7105 1 1 1 1 135 LYS CD 29.798 . 28.78 1.39 4.6394e-01 7105 1 1 1 1 135 LYS CE 42.219 . 41.78 0.98 6.5418e-01 7105 1 1 1 1 135 LYS H 7.739 . 8.22 0.64 4.5231e-01 7105 1 1 1 1 135 LYS HA 4.436 . 4.28 0.45 7.2884e-01 7105 1 1 1 1 135 LYS HB2 1.748 . 1.79 0.25 8.6658e-01 7105 1 1 1 1 135 LYS HB3 1.748 . 1.78 0.26 9.0205e-01 7105 1 1 1 1 135 LYS HG2 1.012 . 1.38 0.27 1.7289e-01 7105 1 1 1 1 135 LYS HG3 -0.044 S 1.37 0.29 1.0833e-06 7105 1 1 1 1 135 LYS HD2 0.905 . 1.61 0.25 4.8024e-03 7105 1 1 1 1 135 LYS HD3 0.740 S 1.61 0.25 5.0141e-04 7105 1 1 1 1 135 LYS HE2 1.731 S 2.93 0.2 2.0349e-09 7105 1 1 1 1 135 LYS HE3 1.236 A 2.93 0.2 2.4539e-17 7105 1 1 1 1 135 LYS N 118.514 . 121.16 4.11 5.1971e-01 7105 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 12 PHE CYS 0.57 7105 1 1 1 1 12 PHE PHE 0.42 7105 1 1 1 1 15 TRP CYS 0.54 7105 1 1 1 1 15 TRP TRP 0.42 7105 1 1 1 1 15 TRP HIS 0.03 7105 1 1 1 1 135 LYS CYS 0.39 7105 1 1 1 1 135 LYS ARG 0.34 7105 1 1 1 1 135 LYS LYS 0.24 7105 1 1 1 1 135 LYS GLY 0.01 7105 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7105 _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 7105 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 7105 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 7105 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7105 _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_