data_AVS_bmrb_pdb_report_5876 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5876 _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 5876 1 1 1 1 20 GLY Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5876 1 1 1 1 73 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5876 1 1 1 1 119 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5876 1 1 1 1 147 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 5876 1 1 1 1 147 ARG . . . . . . "HD3 > HB2" 0.9950 5876 1 1 1 1 147 ARG . . . . . . "HD2 > HB3" 0.9951 5876 1 1 1 1 147 ARG . . . . . . "HD3 > HB3" 0.9958 5876 1 1 1 1 147 ARG . . . . . . "HD2 > HG3" 0.9983 5876 1 1 1 1 147 ARG . . . . . . "HD3 > HG3" 0.9982 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 5876 1 1 1 1 20 GLY C 115.139 M 174.04 1.94 0.0000e+00 5876 1 1 1 1 20 GLY CA 45.349 . 45.33 1.42 9.8932e-01 5876 1 1 1 1 20 GLY H 6.985 . 8.34 0.74 6.7089e-02 5876 1 1 1 1 20 GLY HA2 2.085 S 3.95 0.4 3.1239e-06 5876 1 1 1 1 20 GLY HA3 3.517 . 3.93 0.4 3.0184e-01 5876 1 1 1 1 20 GLY N 113.583 . 109.91 4.29 3.9190e-01 5876 1 1 1 1 73 PHE C 173.178 . 175.49 2.13 2.7772e-01 5876 1 1 1 1 73 PHE CA 59.542 . 58.25 2.73 6.3603e-01 5876 1 1 1 1 73 PHE CB 40.840 . 39.95 2.04 6.6264e-01 5876 1 1 1 1 73 PHE H 7.929 . 8.42 0.74 5.0700e-01 5876 1 1 1 1 73 PHE HA 2.364 M 4.62 0.58 1.0039e-04 5876 1 1 1 1 73 PHE HB2 1.992 . 2.99 0.37 6.9905e-03 5876 1 1 1 1 73 PHE HB3 2.178 . 2.97 0.38 3.7141e-02 5876 1 1 1 1 73 PHE HD1 5.649 . 6.91 0.82 1.2410e-01 5876 1 1 1 1 73 PHE HD2 5.649 . 6.89 0.86 1.4901e-01 5876 1 1 1 1 73 PHE HE1 6.945 . 6.95 0.82 9.9513e-01 5876 1 1 1 1 73 PHE HE2 6.945 . 6.94 0.86 9.9536e-01 5876 1 1 1 1 73 PHE N 120.670 . 120.69 4.18 9.9618e-01 5876 1 1 1 1 119 ILE C 174.733 . 175.82 1.95 5.7723e-01 5876 1 1 1 1 119 ILE CA 59.382 . 61.59 2.78 4.2705e-01 5876 1 1 1 1 119 ILE CB 38.981 . 38.58 2.09 8.4785e-01 5876 1 1 1 1 119 ILE H 8.395 . 8.26 0.71 8.4920e-01 5876 1 1 1 1 119 ILE HA 4.177 . 4.2 0.56 9.6724e-01 5876 1 1 1 1 119 ILE HB 1.775 . 1.8 0.31 9.3572e-01 5876 1 1 1 1 119 ILE HG2 0.519 . 0.8 0.29 3.3256e-01 5876 1 1 1 1 119 ILE HG12 2.016 . 1.3 0.4 7.3454e-02 5876 1 1 1 1 119 ILE HG13 2.910 M 1.24 0.4 2.9799e-05 5876 1 1 1 1 119 ILE HD1 0.305 . 0.7 0.3 1.8795e-01 5876 1 1 1 1 119 ILE N 125.868 . 121.6 4.72 3.6587e-01 5876 1 1 1 1 147 ARG C 177.704 . 176.49 2.16 5.7409e-01 5876 1 1 1 1 147 ARG CA 54.927 . 56.95 2.41 4.0123e-01 5876 1 1 1 1 147 ARG CB 33.814 . 30.66 1.77 7.4762e-02 5876 1 1 1 1 147 ARG H 9.722 . 8.24 0.6 1.3511e-02 5876 1 1 1 1 147 ARG HA 5.060 . 4.27 0.44 7.2581e-02 5876 1 1 1 1 147 ARG HB2 1.603 . 1.79 0.28 5.0422e-01 5876 1 1 1 1 147 ARG HB3 1.904 . 1.78 0.28 6.5787e-01 5876 1 1 1 1 147 ARG HG2 1.199 . 1.58 0.27 1.5821e-01 5876 1 1 1 1 147 ARG HG3 1.370 . 1.58 0.27 4.3670e-01 5876 1 1 1 1 147 ARG HD2 1.199 M 3.13 0.23 4.6332e-17 5876 1 1 1 1 147 ARG HD3 1.199 M 3.13 0.22 1.6749e-18 5876 1 1 1 1 147 ARG N 117.665 . 120.61 3.9 4.5017e-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 5876 1 1 1 1 20 GLY GLY 0.85 5876 1 1 1 1 20 GLY LEU 0.09 5876 1 1 1 1 20 GLY ARG 0.03 5876 1 1 1 1 73 PHE PHE 0.32 5876 1 1 1 1 73 PHE TYR 0.25 5876 1 1 1 1 73 PHE ILE 0.17 5876 1 1 1 1 73 PHE LYS 0.12 5876 1 1 1 1 73 PHE LEU 0.06 5876 1 1 1 1 73 PHE ARG 0.02 5876 1 1 1 1 73 PHE ASP 0.02 5876 1 1 1 1 119 ILE TYR 0.33 5876 1 1 1 1 119 ILE PHE 0.31 5876 1 1 1 1 119 ILE ILE 0.27 5876 1 1 1 1 119 ILE GLU 0.03 5876 1 1 1 1 119 ILE LEU 0.01 5876 1 1 1 1 119 ILE ASP 0.01 5876 1 1 1 1 147 ARG MET 0.27 5876 1 1 1 1 147 ARG GLN 0.25 5876 1 1 1 1 147 ARG LYS 0.21 5876 1 1 1 1 147 ARG GLU 0.06 5876 1 1 1 1 147 ARG HIS 0.05 5876 1 1 1 1 147 ARG ARG 0.04 5876 1 1 1 1 147 ARG TRP 0.04 5876 1 1 1 1 147 ARG VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5876 _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 5876 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 5876 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5876 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5876 _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_