data_AVS_bmrb_pdb_report_25640 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25640 _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 17 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25640 1 1 1 1 18 HSD UNSUPPORTED . . . . . . . 25640 1 1 1 1 68 LEU Anomalous Suspicious Suspicious Anomalous Anomalous Consistent "CB > CG" 0.9976 25640 1 1 1 1 71 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 25640 1 1 1 1 99 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 25640 1 1 1 1 99 LYS . . . . . . "HE3 > HB2" 0.9970 25640 1 1 1 1 99 LYS . . . . . . "HE2 > HB3" 0.9957 25640 1 1 1 1 99 LYS . . . . . . "HE3 > HB3" 0.9974 25640 1 1 1 1 99 LYS . . . . . . "HE2 > HG2" 0.9988 25640 1 1 1 1 99 LYS . . . . . . "HE3 > HG2" 0.9993 25640 1 1 1 1 99 LYS . . . . . . "HE2 > HG3" 0.9987 25640 1 1 1 1 99 LYS . . . . . . "HE3 > HG3" 0.9993 25640 1 1 1 1 105 HEC UNSUPPORTED . . . . . . . 25640 1 1 1 2 1 HOH UNSUPPORTED . . . . . . . 25640 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 17 CYS C 175.926 . 174.95 2.07 6.3729e-01 25640 1 1 1 1 17 CYS CA 58.348 . 58.3 3.33 9.8850e-01 25640 1 1 1 1 17 CYS CB 36.453 . 32.49 6.01 5.0964e-01 25640 1 1 1 1 17 CYS H 9.567 . 8.39 0.67 7.8966e-02 25640 1 1 1 1 17 CYS HA 5.968 . 4.66 0.55 1.7398e-02 25640 1 1 1 1 17 CYS HB2 7.068 A 2.96 0.44 9.9699e-21 25640 1 1 1 1 17 CYS HB3 2.048 . 2.89 0.46 6.7185e-02 25640 1 1 1 1 17 CYS N 114.749 . 120.17 4.64 2.4268e-01 25640 1 1 1 1 68 LEU C 176.974 . 176.99 1.98 9.9355e-01 25640 1 1 1 1 68 LEU CA 55.952 . 55.62 2.13 8.7614e-01 25640 1 1 1 1 68 LEU CB 29.589 S 42.31 1.88 1.3194e-11 25640 1 1 1 1 68 LEU CG 41.475 A 26.78 1.1 1.0484e-40 25640 1 1 1 1 68 LEU CD1 25.177 . 24.72 1.59 7.7379e-01 25640 1 1 1 1 68 LEU CD2 19.988 . 24.05 1.7 1.6875e-02 25640 1 1 1 1 68 LEU H 8.057 . 8.23 0.65 7.9012e-01 25640 1 1 1 1 68 LEU HA 2.573 S 4.32 0.47 2.0159e-04 25640 1 1 1 1 68 LEU HB2 1.064 . 1.61 0.34 1.0830e-01 25640 1 1 1 1 68 LEU HB3 1.064 . 1.52 0.36 2.0527e-01 25640 1 1 1 1 68 LEU HG 0.044 S 1.51 0.33 8.8951e-06 25640 1 1 1 1 68 LEU HD11 -0.675 S 0.75 0.28 3.5941e-07 25640 1 1 1 1 68 LEU HD12 -0.675 S 0.75 0.28 3.5941e-07 25640 1 1 1 1 68 LEU HD13 -0.675 S 0.75 0.28 3.5941e-07 25640 1 1 1 1 68 LEU HD21 -2.806 A 0.73 0.29 3.3829e-34 25640 1 1 1 1 68 LEU HD22 -2.806 A 0.73 0.29 3.3829e-34 25640 1 1 1 1 68 LEU HD23 -2.806 A 0.73 0.29 3.3829e-34 25640 1 1 1 1 68 LEU N 111.349 . 121.86 3.9 7.0362e-03 25640 1 1 1 1 71 PRO C 178.905 . 176.75 1.51 1.5354e-01 25640 1 1 1 1 71 PRO CA 68.134 . 63.33 1.52 1.5748e-03 25640 1 1 1 1 71 PRO CB 34.099 . 31.85 1.18 5.6659e-02 25640 1 1 1 1 71 PRO CD 50.393 . 50.32 0.99 9.4122e-01 25640 1 1 1 1 71 PRO HA 5.411 . 4.4 0.33 2.1866e-03 25640 1 1 1 1 71 PRO HB2 4.929 A 2.08 0.35 3.9528e-16 25640 1 1 1 1 71 PRO HB3 5.162 A 2 0.36 1.5870e-18 25640 1 1 1 1 71 PRO HG2 2.103 . 1.93 0.31 5.7680e-01 25640 1 1 1 1 71 PRO HD2 4.284 . 3.65 0.35 7.0075e-02 25640 1 1 1 1 71 PRO HD3 3.614 . 3.61 0.39 9.9182e-01 25640 1 1 1 1 99 LYS C 177.135 . 176.64 2 8.0452e-01 25640 1 1 1 1 99 LYS CA 59.569 . 56.95 2.2 2.3387e-01 25640 1 1 1 1 99 LYS CB 32.273 . 32.79 1.78 7.7147e-01 25640 1 1 1 1 99 LYS CG 24.869 . 24.89 1.13 9.8517e-01 25640 1 1 1 1 99 LYS CD 29.64 . 28.96 1.08 5.2894e-01 25640 1 1 1 1 99 LYS CE 42.282 . 41.89 0.82 6.3262e-01 25640 1 1 1 1 99 LYS H 8.801 . 8.19 0.6 3.0852e-01 25640 1 1 1 1 99 LYS HA 2.469 S 4.27 0.44 4.2549e-05 25640 1 1 1 1 99 LYS HB2 1.434 . 1.78 0.25 1.6636e-01 25640 1 1 1 1 99 LYS HB3 1.434 . 1.74 0.27 2.5707e-01 25640 1 1 1 1 99 LYS HG2 1.116 . 1.37 0.26 3.2861e-01 25640 1 1 1 1 99 LYS HG3 1.116 . 1.35 0.28 4.0332e-01 25640 1 1 1 1 99 LYS HD2 0.163 S 1.61 0.22 4.7916e-11 25640 1 1 1 1 99 LYS HD3 0.163 S 1.6 0.22 6.4976e-11 25640 1 1 1 1 99 LYS HE2 0.709 A 2.92 0.19 2.6775e-31 25640 1 1 1 1 99 LYS HE3 0.709 A 2.91 0.2 3.6152e-28 25640 1 1 1 1 99 LYS N 124.16 . 121.05 3.77 4.0941e-01 25640 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 17 CYS GLU 0.28 25640 1 1 1 1 17 CYS CYS 0.27 25640 1 1 1 1 17 CYS TYR 0.13 25640 1 1 1 1 17 CYS ILE 0.08 25640 1 1 1 1 17 CYS PHE 0.07 25640 1 1 1 1 17 CYS MET 0.06 25640 1 1 1 1 17 CYS LYS 0.03 25640 1 1 1 1 17 CYS VAL 0.01 25640 1 1 1 1 17 CYS GLN 0.01 25640 1 1 1 1 68 LEU CYS 0.6 25640 1 1 1 1 68 LEU ALA 0.27 25640 1 1 1 1 68 LEU ARG 0.11 25640 1 1 1 1 71 PRO CYS 0.94 25640 1 1 1 1 71 PRO PRO 0.05 25640 1 1 1 1 99 LYS CYS 0.47 25640 1 1 1 1 99 LYS LYS 0.42 25640 1 1 1 1 99 LYS ARG 0.08 25640 1 1 1 1 99 LYS GLY 0.01 25640 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25640 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 25640 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25640 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25640 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25640 _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_