data_AVS_bmrb_pdb_report_7063 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7063 _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 7063 1 1 1 1 13 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7063 1 1 1 1 31 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7063 1 1 1 1 54 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7063 1 1 1 1 72 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7063 1 1 1 1 76 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7063 1 1 1 1 102 LEU Anomalous Consistent Consistent Consistent Anomalous 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 7063 1 1 1 1 13 GLU C 181.76 M 176.93 2.11 2.2074e-02 7063 1 1 1 1 13 GLU CA 58.30 . 57.42 2.19 6.8781e-01 7063 1 1 1 1 13 GLU CB 28.71 . 30.07 1.84 4.5983e-01 7063 1 1 1 1 13 GLU CG 37.78 . 36.01 1.51 2.4112e-01 7063 1 1 1 1 13 GLU H 7.790 . 8.34 0.61 3.6725e-01 7063 1 1 1 1 13 GLU HA 4.550 . 4.26 0.43 5.0005e-01 7063 1 1 1 1 13 GLU HB2 2.135 . 2.04 0.22 6.6587e-01 7063 1 1 1 1 13 GLU HB3 2.019 . 2.04 0.23 9.2725e-01 7063 1 1 1 1 13 GLU HG2 2.572 . 2.31 0.21 2.1217e-01 7063 1 1 1 1 13 GLU HG3 2.515 . 2.31 0.21 3.2897e-01 7063 1 1 1 1 13 GLU N 119.26 . 120.68 3.68 6.9959e-01 7063 1 1 1 1 31 ARG C 175.75 . 176.49 2.16 7.3190e-01 7063 1 1 1 1 31 ARG CA 56.39 . 56.95 2.41 8.1625e-01 7063 1 1 1 1 31 ARG CB 30.76 . 30.66 1.77 9.5495e-01 7063 1 1 1 1 31 ARG CG 25.68 . 27.31 1.65 3.2321e-01 7063 1 1 1 1 31 ARG CD 43.41 . 43.1 1.1 7.7808e-01 7063 1 1 1 1 31 ARG H 8.076 . 8.24 0.6 7.8460e-01 7063 1 1 1 1 31 ARG HA 3.979 . 4.27 0.44 5.0838e-01 7063 1 1 1 1 31 ARG HB2 0.522 S 1.79 0.28 5.9384e-06 7063 1 1 1 1 31 ARG HB3 -0.266 M 1.78 0.28 2.7288e-13 7063 1 1 1 1 31 ARG HG2 1.234 . 1.58 0.27 2.0002e-01 7063 1 1 1 1 31 ARG HG3 0.834 . 1.58 0.27 5.7279e-03 7063 1 1 1 1 31 ARG HD2 2.919 . 3.13 0.23 3.5894e-01 7063 1 1 1 1 31 ARG HD3 1.966 S 3.13 0.22 1.2171e-07 7063 1 1 1 1 31 ARG HE 6.965 . 7.32 0.52 4.9480e-01 7063 1 1 1 1 31 ARG N 124.71 . 120.61 3.9 2.9313e-01 7063 1 1 1 1 31 ARG NE 84.79 . 89.8 12.83 6.9617e-01 7063 1 1 1 1 54 ARG C 178.26 . 176.49 2.16 4.1253e-01 7063 1 1 1 1 54 ARG CA 58.30 . 56.95 2.41 5.7537e-01 7063 1 1 1 1 54 ARG CB 28.76 . 30.66 1.77 2.8307e-01 7063 1 1 1 1 54 ARG CG 27.52 . 27.31 1.65 8.9872e-01 7063 1 1 1 1 54 ARG CD 42.90 . 43.1 1.1 8.5573e-01 7063 1 1 1 1 54 ARG H 11.935 M 8.24 0.6 7.3514e-10 7063 1 1 1 1 54 ARG HA 4.422 . 4.27 0.44 7.2975e-01 7063 1 1 1 1 54 ARG HB2 2.046 . 1.79 0.28 3.6057e-01 7063 1 1 1 1 54 ARG HB3 1.824 . 1.78 0.28 8.7513e-01 7063 1 1 1 1 54 ARG HG2 1.494 . 1.58 0.27 7.5009e-01 7063 1 1 1 1 54 ARG HG3 1.380 . 1.58 0.27 4.5885e-01 7063 1 1 1 1 54 ARG HD2 2.998 . 3.13 0.23 5.6603e-01 7063 1 1 1 1 54 ARG HD3 2.682 . 3.13 0.22 4.1714e-02 7063 1 1 1 1 54 ARG HE 7.062 . 7.32 0.52 6.1979e-01 7063 1 1 1 1 54 ARG N 124.60 . 120.61 3.9 3.0627e-01 7063 1 1 1 1 54 ARG NE 84.12 . 89.8 12.83 6.5797e-01 7063 1 1 1 1 72 CYS C 174.24 . 174.78 1.99 7.8612e-01 7063 1 1 1 1 72 CYS CA 59.25 . 57.43 3.41 5.9353e-01 7063 1 1 1 1 72 CYS CB 26.17 . 34.15 6.77 2.3851e-01 7063 1 1 1 1 72 CYS H 8.265 . 8.42 0.66 8.1433e-01 7063 1 1 1 1 72 CYS HA 4.031 . 4.73 0.57 2.2008e-01 7063 1 1 1 1 72 CYS HB2 2.427 . 2.95 0.43 2.2388e-01 7063 1 1 1 1 72 CYS HB3 -0.312 M 2.98 0.45 2.5632e-13 7063 1 1 1 1 72 CYS N 118.74 . 119.95 4.79 8.0057e-01 7063 1 1 1 1 76 GLN C 175.84 . 176.39 1.96 7.7901e-01 7063 1 1 1 1 76 GLN CA 59.05 . 56.62 2.19 2.6718e-01 7063 1 1 1 1 76 GLN CB 29.29 . 29.1 1.97 9.2317e-01 7063 1 1 1 1 76 GLN CG 34.14 . 33.72 1.1 7.0260e-01 7063 1 1 1 1 76 GLN H 7.352 . 8.22 0.62 1.6151e-01 7063 1 1 1 1 76 GLN HA 2.210 M 4.28 0.44 2.5443e-06 7063 1 1 1 1 76 GLN HB2 1.880 . 2.05 0.28 5.4376e-01 7063 1 1 1 1 76 GLN HB3 1.732 . 2.04 0.29 2.8820e-01 7063 1 1 1 1 76 GLN HG2 2.196 . 2.32 0.29 6.6895e-01 7063 1 1 1 1 76 GLN HG3 2.076 . 2.32 0.29 4.0014e-01 7063 1 1 1 1 76 GLN HE21 7.575 . 7.17 0.46 3.7862e-01 7063 1 1 1 1 76 GLN HE22 6.869 . 7.07 0.49 6.8166e-01 7063 1 1 1 1 76 GLN N 118.21 . 119.92 4.01 6.6979e-01 7063 1 1 1 1 76 GLN NE2 112.99 . 111.81 2.2 5.9171e-01 7063 1 1 1 1 102 LEU C 177.18 . 176.97 2.09 9.1996e-01 7063 1 1 1 1 102 LEU CA 57.13 . 55.65 2.21 5.0306e-01 7063 1 1 1 1 102 LEU CB 40.06 . 42.37 1.86 2.1426e-01 7063 1 1 1 1 102 LEU CG 27.10 . 26.77 1.25 7.9178e-01 7063 1 1 1 1 102 LEU CD1 21.93 . 24.73 1.71 1.0154e-01 7063 1 1 1 1 102 LEU CD2 29.01 M 24.1 1.78 5.8080e-03 7063 1 1 1 1 102 LEU H 7.432 . 8.22 0.65 2.2539e-01 7063 1 1 1 1 102 LEU HA 3.366 . 4.32 0.47 4.2378e-02 7063 1 1 1 1 102 LEU HB2 1.809 . 1.63 0.34 5.9856e-01 7063 1 1 1 1 102 LEU HB3 0.854 . 1.57 0.36 4.6714e-02 7063 1 1 1 1 102 LEU HG 1.139 . 1.54 0.33 2.2431e-01 7063 1 1 1 1 102 LEU HD1 0.137 . 0.77 0.27 1.9055e-02 7063 1 1 1 1 102 LEU HD2 0.671 . 0.76 0.28 7.5059e-01 7063 1 1 1 1 102 LEU N 119.62 . 121.98 4.07 5.6201e-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 7063 1 1 1 1 13 GLU CYS 0.39 7063 1 1 1 1 13 GLU ILE 0.29 7063 1 1 1 1 13 GLU GLU 0.26 7063 1 1 1 1 13 GLU LYS 0.02 7063 1 1 1 1 31 ARG ARG 0.38 7063 1 1 1 1 31 ARG CYS 0.36 7063 1 1 1 1 31 ARG LYS 0.15 7063 1 1 1 1 31 ARG GLY 0.07 7063 1 1 1 1 31 ARG LEU 0.01 7063 1 1 1 1 54 ARG ARG 0.41 7063 1 1 1 1 54 ARG CYS 0.35 7063 1 1 1 1 54 ARG LYS 0.11 7063 1 1 1 1 54 ARG LEU 0.07 7063 1 1 1 1 54 ARG GLY 0.04 7063 1 1 1 1 72 CYS ILE 0.22 7063 1 1 1 1 72 CYS ARG 0.2 7063 1 1 1 1 72 CYS CYS 0.17 7063 1 1 1 1 72 CYS LYS 0.14 7063 1 1 1 1 72 CYS LEU 0.09 7063 1 1 1 1 72 CYS GLN 0.06 7063 1 1 1 1 72 CYS HIS 0.04 7063 1 1 1 1 72 CYS GLU 0.02 7063 1 1 1 1 72 CYS PRO 0.01 7063 1 1 1 1 76 GLN CYS 0.28 7063 1 1 1 1 76 GLN GLN 0.22 7063 1 1 1 1 76 GLN LYS 0.21 7063 1 1 1 1 76 GLN GLU 0.16 7063 1 1 1 1 76 GLN MET 0.04 7063 1 1 1 1 76 GLN ILE 0.03 7063 1 1 1 1 76 GLN ARG 0.03 7063 1 1 1 1 102 LEU CYS 0.81 7063 1 1 1 1 102 LEU ARG 0.08 7063 1 1 1 1 102 LEU ALA 0.04 7063 1 1 1 1 102 LEU LEU 0.03 7063 1 1 1 1 102 LEU LYS 0.01 7063 1 1 1 1 102 LEU MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7063 _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 7063 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 7063 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7063 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7063 _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_