data_AVS_bmrb_pdb_report_6287 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6287 _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 6287 1 1 1 1 23 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HG3" 1.0000 6287 1 1 1 1 34 TRP Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 6287 1 1 1 1 41 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6287 1 1 1 1 64 GLN 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 6287 1 1 1 1 23 PRO C 176.215 . 176.7 1.69 7.7413e-01 6287 1 1 1 1 23 PRO CA 61.678 . 63.3 1.64 3.2265e-01 6287 1 1 1 1 23 PRO CB 30.563 . 31.81 1.54 4.1809e-01 6287 1 1 1 1 23 PRO CG 27.309 . 27.14 1.18 8.8612e-01 6287 1 1 1 1 23 PRO CD 50.147 . 50.28 1.04 8.9824e-01 6287 1 1 1 1 23 PRO HA 1.044 M 4.41 0.36 8.7648e-21 6287 1 1 1 1 23 PRO HB2 -0.3 S 2.05 0.39 1.6844e-09 6287 1 1 1 1 23 PRO HB3 0.408 S 2.05 0.39 2.5508e-05 6287 1 1 1 1 23 PRO HG2 0.765 . 1.93 0.36 1.2117e-03 6287 1 1 1 1 23 PRO HG3 1.081 . 1.92 0.37 2.3356e-02 6287 1 1 1 1 23 PRO HD2 3.452 . 3.64 0.36 6.0152e-01 6287 1 1 1 1 23 PRO HD3 3.727 . 3.63 0.4 8.0839e-01 6287 1 1 1 1 34 TRP C 176.225 . 176.1 1.89 9.4727e-01 6287 1 1 1 1 34 TRP CA 60.737 . 57.71 2.65 2.5334e-01 6287 1 1 1 1 34 TRP CB 27.659 . 30.16 2.19 2.5345e-01 6287 1 1 1 1 34 TRP CD1 126.191 . 126.16 1.76 9.8595e-01 6287 1 1 1 1 34 TRP CE3 121.643 . 120.38 1.5 3.9979e-01 6287 1 1 1 1 34 TRP CZ2 114.834 . 114.19 1.09 5.5464e-01 6287 1 1 1 1 34 TRP CZ3 120.654 . 121.57 1.76 6.0275e-01 6287 1 1 1 1 34 TRP CH2 123.453 . 123.75 1.34 8.2459e-01 6287 1 1 1 1 34 TRP H 7.552 . 8.35 0.84 3.4211e-01 6287 1 1 1 1 34 TRP HA 4.187 . 4.74 0.55 3.1468e-01 6287 1 1 1 1 34 TRP HB2 2.938 . 3.22 0.36 4.3343e-01 6287 1 1 1 1 34 TRP HB3 3.81 . 3.18 0.36 8.0118e-02 6287 1 1 1 1 34 TRP HD1 5.723 M 7.16 0.34 2.3739e-05 6287 1 1 1 1 34 TRP HE1 12.464 M 10.13 0.53 1.0638e-05 6287 1 1 1 1 34 TRP HE3 8.209 . 7.17 1.03 3.1310e-01 6287 1 1 1 1 34 TRP HZ2 7.921 . 7.14 0.89 3.8020e-01 6287 1 1 1 1 34 TRP HZ3 7.043 . 6.68 1.02 7.2193e-01 6287 1 1 1 1 34 TRP HH2 7.004 . 6.82 0.94 8.4481e-01 6287 1 1 1 1 41 GLU C 178.026 . 176.93 2.11 6.0346e-01 6287 1 1 1 1 41 GLU CA 58.24 . 57.42 2.19 7.0808e-01 6287 1 1 1 1 41 GLU CB 28.806 . 30.07 1.84 4.9211e-01 6287 1 1 1 1 41 GLU CG 34.083 . 36.01 1.51 2.0190e-01 6287 1 1 1 1 41 GLU H 8.143 . 8.34 0.61 7.4673e-01 6287 1 1 1 1 41 GLU HA 3.544 . 4.26 0.43 9.5890e-02 6287 1 1 1 1 41 GLU HB2 0.876 S 2.04 0.22 1.2171e-07 6287 1 1 1 1 41 GLU HB3 1.168 S 2.04 0.23 1.4986e-04 6287 1 1 1 1 41 GLU HG2 0.825 M 2.31 0.21 1.5335e-12 6287 1 1 1 1 41 GLU HG3 1.386 S 2.31 0.21 1.0825e-05 6287 1 1 1 1 41 GLU N 122.239 . 120.68 3.68 6.7183e-01 6287 1 1 1 1 64 GLN C 176.898 . 176.39 1.96 7.9549e-01 6287 1 1 1 1 64 GLN CA 59.921 . 56.62 2.19 1.3173e-01 6287 1 1 1 1 64 GLN CB 28.649 . 29.1 1.97 8.1892e-01 6287 1 1 1 1 64 GLN CG 33.292 . 33.72 1.1 6.9721e-01 6287 1 1 1 1 64 GLN CD 179.658 . 179.68 1.17 9.8500e-01 6287 1 1 1 1 64 GLN H 8.495 . 8.22 0.62 6.5737e-01 6287 1 1 1 1 64 GLN HA 2.241 M 4.28 0.44 3.5851e-06 6287 1 1 1 1 64 GLN HB2 1.562 . 2.05 0.28 8.1359e-02 6287 1 1 1 1 64 GLN HB3 1.562 . 2.04 0.29 9.9296e-02 6287 1 1 1 1 64 GLN HG2 0.781 S 2.32 0.29 1.1151e-07 6287 1 1 1 1 64 GLN HG3 1.436 . 2.32 0.29 2.3016e-03 6287 1 1 1 1 64 GLN HE21 6.349 . 7.17 0.46 7.4297e-02 6287 1 1 1 1 64 GLN HE22 6.756 . 7.07 0.49 5.2164e-01 6287 1 1 1 1 64 GLN N 119.834 . 119.92 4.01 9.8289e-01 6287 1 1 1 1 64 GLN NE2 110.643 . 111.81 2.2 5.9580e-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 6287 1 1 1 1 23 PRO PRO 0.66 6287 1 1 1 1 23 PRO CYS 0.33 6287 1 1 1 1 34 TRP TRP 0.65 6287 1 1 1 1 34 TRP CYS 0.33 6287 1 1 1 1 41 GLU CYS 0.26 6287 1 1 1 1 41 GLU GLN 0.24 6287 1 1 1 1 41 GLU LYS 0.23 6287 1 1 1 1 41 GLU GLU 0.14 6287 1 1 1 1 41 GLU ARG 0.05 6287 1 1 1 1 41 GLU MET 0.02 6287 1 1 1 1 41 GLU ILE 0.02 6287 1 1 1 1 64 GLN CYS 0.48 6287 1 1 1 1 64 GLN GLN 0.41 6287 1 1 1 1 64 GLN GLU 0.09 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6287 _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 6287 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 6287 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6287 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6287 _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_