data_AVS_bmrb_pdb_report_5504 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5504 _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 5504 1 1 1 1 17 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD3 > HG2" 0.9928 5504 1 1 1 1 17 PRO . . . . . . "HD3 > HG3" 0.9953 5504 1 1 1 1 43 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5504 1 1 1 1 88 MET Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9969 5504 1 1 1 1 88 MET . . . . . . "HA > HG2" 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 5504 1 1 1 1 17 PRO C 175.087 . 176.7 1.69 3.3986e-01 5504 1 1 1 1 17 PRO CA 64.735 . 63.3 1.64 3.8157e-01 5504 1 1 1 1 17 PRO CB 32.223 . 31.81 1.54 7.8856e-01 5504 1 1 1 1 17 PRO HA 3.789 . 4.41 0.36 8.4528e-02 5504 1 1 1 1 17 PRO HB2 2.244 . 2.05 0.39 6.1888e-01 5504 1 1 1 1 17 PRO HB3 2.022 . 2.05 0.39 9.4277e-01 5504 1 1 1 1 17 PRO HG2 2.379 . 1.93 0.36 2.1232e-01 5504 1 1 1 1 17 PRO HG3 1.407 . 1.92 0.37 1.6560e-01 5504 1 1 1 1 17 PRO HD2 4.468 . 3.64 0.36 2.1448e-02 5504 1 1 1 1 17 PRO HD3 -0.257 M 3.63 0.4 2.5394e-22 5504 1 1 1 1 43 ARG C 173.901 . 176.49 2.16 2.3068e-01 5504 1 1 1 1 43 ARG CA 52.383 . 56.95 2.41 5.8090e-02 5504 1 1 1 1 43 ARG CB 34.833 . 30.66 1.77 1.8392e-02 5504 1 1 1 1 43 ARG H 9.379 . 8.24 0.6 5.7652e-02 5504 1 1 1 1 43 ARG HA 5.362 . 4.27 0.44 1.3071e-02 5504 1 1 1 1 43 ARG HB2 2.305 . 1.79 0.28 6.5873e-02 5504 1 1 1 1 43 ARG HB3 1.291 . 1.78 0.28 8.0737e-02 5504 1 1 1 1 43 ARG HG2 1.730 . 1.58 0.27 5.7851e-01 5504 1 1 1 1 43 ARG HG3 1.372 . 1.58 0.27 4.4108e-01 5504 1 1 1 1 43 ARG HD2 4.380 M 3.13 0.23 5.4863e-08 5504 1 1 1 1 43 ARG HD3 2.928 . 3.13 0.22 3.5852e-01 5504 1 1 1 1 43 ARG N 124.045 . 120.61 3.9 3.7844e-01 5504 1 1 1 1 88 MET C 176.309 . 176.3 2.13 9.9663e-01 5504 1 1 1 1 88 MET CA 58.198 . 56.16 2.34 3.8379e-01 5504 1 1 1 1 88 MET CB 33.736 . 32.9 2.23 7.0774e-01 5504 1 1 1 1 88 MET H 6.852 . 8.26 0.6 1.8942e-02 5504 1 1 1 1 88 MET HA 1.864 M 4.39 0.46 3.9898e-08 5504 1 1 1 1 88 MET HB2 3.873 S 2.03 0.38 1.2346e-06 5504 1 1 1 1 88 MET HB3 1.810 . 2.01 0.36 5.7851e-01 5504 1 1 1 1 88 MET HG2 2.136 . 2.44 0.36 3.9842e-01 5504 1 1 1 1 88 MET HG3 1.333 . 2.41 0.4 7.0919e-03 5504 1 1 1 1 88 MET HE 1.543 . 1.86 0.47 5.0001e-01 5504 1 1 1 1 88 MET N 120.785 . 120.1 3.88 8.5986e-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 5504 1 1 1 1 17 PRO VAL 0.46 5504 1 1 1 1 17 PRO PRO 0.41 5504 1 1 1 1 17 PRO CYS 0.06 5504 1 1 1 1 17 PRO ILE 0.04 5504 1 1 1 1 17 PRO TRP 0.01 5504 1 1 1 1 43 ARG CYS 0.36 5504 1 1 1 1 43 ARG MET 0.2 5504 1 1 1 1 43 ARG GLN 0.1 5504 1 1 1 1 43 ARG ASN 0.09 5504 1 1 1 1 43 ARG LYS 0.08 5504 1 1 1 1 43 ARG GLU 0.05 5504 1 1 1 1 43 ARG HIS 0.02 5504 1 1 1 1 43 ARG PRO 0.02 5504 1 1 1 1 43 ARG TYR 0.01 5504 1 1 1 1 43 ARG TRP 0.01 5504 1 1 1 1 43 ARG ARG 0.01 5504 1 1 1 1 88 MET CYS 0.21 5504 1 1 1 1 88 MET GLN 0.17 5504 1 1 1 1 88 MET LYS 0.16 5504 1 1 1 1 88 MET MET 0.14 5504 1 1 1 1 88 MET VAL 0.07 5504 1 1 1 1 88 MET GLU 0.06 5504 1 1 1 1 88 MET TRP 0.05 5504 1 1 1 1 88 MET ARG 0.04 5504 1 1 1 1 88 MET HIS 0.03 5504 1 1 1 1 88 MET TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5504 _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 5504 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 5504 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5504 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5504 _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_