data_AVS_bmrb_pdb_report_17311 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17311 _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 4 LEU Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 17311 1 1 1 1 7 GLN Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 17311 1 1 1 1 20 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 17311 1 1 1 1 45 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17311 1 1 1 1 128 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17311 1 1 1 1 138 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17311 1 1 1 2 1 NDP UNSUPPORTED . . . . . . . 17311 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 4 LEU C 175.013 . 176.97 2.09 3.4909e-01 17311 1 1 1 1 4 LEU CA 54.382 . 55.65 2.21 5.6613e-01 17311 1 1 1 1 4 LEU CB 47.493 . 42.37 1.86 5.8818e-03 17311 1 1 1 1 4 LEU CD1 26.684 . 24.73 1.71 2.5317e-01 17311 1 1 1 1 4 LEU CD2 30.199 A 24.1 1.78 6.1163e-04 17311 1 1 1 1 4 LEU H 8.446 . 8.22 0.65 7.2807e-01 17311 1 1 1 1 4 LEU HA 5.879 S 4.32 0.47 9.0983e-04 17311 1 1 1 1 4 LEU HB2 1.895 . 1.63 0.34 4.3574e-01 17311 1 1 1 1 4 LEU HB3 1.639 . 1.57 0.36 8.4800e-01 17311 1 1 1 1 4 LEU HG 2.490 . 1.54 0.33 3.9921e-03 17311 1 1 1 1 4 LEU HD11 0.949 . 0.77 0.27 5.0735e-01 17311 1 1 1 1 4 LEU HD12 0.949 . 0.77 0.27 5.0735e-01 17311 1 1 1 1 4 LEU HD13 0.949 . 0.77 0.27 5.0735e-01 17311 1 1 1 1 4 LEU HD21 0.506 . 0.76 0.28 3.6433e-01 17311 1 1 1 1 4 LEU HD22 0.506 . 0.76 0.28 3.6433e-01 17311 1 1 1 1 4 LEU HD23 0.506 . 0.76 0.28 3.6433e-01 17311 1 1 1 1 4 LEU N 124.590 . 121.98 4.07 5.2134e-01 17311 1 1 1 1 7 GLN C 173.922 . 176.39 1.96 2.0796e-01 17311 1 1 1 1 7 GLN CA 53.337 . 56.62 2.19 1.3385e-01 17311 1 1 1 1 7 GLN CB 36.455 S 29.1 1.97 1.8884e-04 17311 1 1 1 1 7 GLN CG 32.745 . 33.72 1.1 3.7542e-01 17311 1 1 1 1 7 GLN H 9.149 . 8.22 0.62 1.3403e-01 17311 1 1 1 1 7 GLN HA 6.302 A 4.28 0.44 4.3181e-06 17311 1 1 1 1 7 GLN HB2 2.134 . 2.05 0.28 7.6418e-01 17311 1 1 1 1 7 GLN HB3 1.969 . 2.04 0.29 8.0659e-01 17311 1 1 1 1 7 GLN HG2 2.431 . 2.32 0.29 7.0190e-01 17311 1 1 1 1 7 GLN HG3 2.143 . 2.32 0.29 5.4163e-01 17311 1 1 1 1 7 GLN HE21 6.826 . 7.17 0.46 4.5457e-01 17311 1 1 1 1 7 GLN HE22 7.519 . 7.07 0.49 3.5950e-01 17311 1 1 1 1 7 GLN N 114.615 . 119.92 4.01 1.8585e-01 17311 1 1 1 1 7 GLN NE2 111.537 . 111.81 2.2 9.0124e-01 17311 1 1 1 1 20 PRO C 173.133 . 176.7 1.69 3.4802e-02 17311 1 1 1 1 20 PRO CD 49.593 . 50.28 1.04 5.0888e-01 17311 1 1 1 1 20 PRO HA 4.324 . 4.41 0.36 8.1119e-01 17311 1 1 1 1 20 PRO HD2 3.174 . 3.64 0.36 1.9551e-01 17311 1 1 1 1 20 PRO HD3 0.217 A 3.63 0.4 1.4322e-17 17311 1 1 1 1 45 THR C 177.149 . 174.6 1.8 1.5674e-01 17311 1 1 1 1 45 THR CA 69.216 A 62.15 2.72 9.3825e-03 17311 1 1 1 1 45 THR CB 68.687 . 69.64 1.7 5.7508e-01 17311 1 1 1 1 45 THR CG2 22.145 . 21.44 1.39 6.1202e-01 17311 1 1 1 1 45 THR H 7.471 . 8.27 0.62 1.9750e-01 17311 1 1 1 1 45 THR HA 3.391 . 4.48 0.5 2.9406e-02 17311 1 1 1 1 45 THR HB 3.813 . 4.17 0.37 3.3461e-01 17311 1 1 1 1 45 THR HG1 6.411 . 4.4 1.92 2.9492e-01 17311 1 1 1 1 45 THR HG21 0.817 . 1.16 0.28 2.2058e-01 17311 1 1 1 1 45 THR HG22 0.817 . 1.16 0.28 2.2058e-01 17311 1 1 1 1 45 THR HG23 0.817 . 1.16 0.28 2.2058e-01 17311 1 1 1 1 45 THR N 119.606 . 115.7 5.05 4.3925e-01 17311 1 1 1 1 128 MET C 175.674 . 176.3 2.13 7.6884e-01 17311 1 1 1 1 128 MET CA 55.159 . 56.16 2.34 6.6881e-01 17311 1 1 1 1 128 MET CB 30.739 . 32.9 2.23 3.3252e-01 17311 1 1 1 1 128 MET CG 33.124 . 32.07 1.45 4.6729e-01 17311 1 1 1 1 128 MET CE 15.520 . 17.21 3.42 6.2120e-01 17311 1 1 1 1 128 MET H 9.071 . 8.26 0.6 1.7648e-01 17311 1 1 1 1 128 MET HA 4.145 . 4.39 0.46 5.9430e-01 17311 1 1 1 1 128 MET HB2 1.318 . 2.03 0.38 6.0974e-02 17311 1 1 1 1 128 MET HB3 1.907 . 2.01 0.36 7.7479e-01 17311 1 1 1 1 128 MET HG2 2.845 . 2.44 0.36 2.6059e-01 17311 1 1 1 1 128 MET HG3 2.192 . 2.41 0.4 5.8575e-01 17311 1 1 1 1 128 MET HE1 -0.315 A 1.86 0.47 3.6982e-06 17311 1 1 1 1 128 MET HE2 -0.315 A 1.86 0.47 3.6982e-06 17311 1 1 1 1 128 MET HE3 -0.315 A 1.86 0.47 3.6982e-06 17311 1 1 1 1 128 MET N 119.850 . 120.1 3.88 9.4863e-01 17311 1 1 1 1 138 LYS C 176.295 . 176.46 2.05 9.3585e-01 17311 1 1 1 1 138 LYS CA 57.829 . 56.84 2.25 6.6026e-01 17311 1 1 1 1 138 LYS CB 30.331 . 32.83 1.88 1.8376e-01 17311 1 1 1 1 138 LYS CG 24.895 . 24.91 1.31 9.9086e-01 17311 1 1 1 1 138 LYS CD 29.831 . 28.78 1.39 4.4958e-01 17311 1 1 1 1 138 LYS CE 41.781 . 41.78 0.98 9.9919e-01 17311 1 1 1 1 138 LYS H 8.652 . 8.22 0.64 4.9968e-01 17311 1 1 1 1 138 LYS HA 3.552 . 4.28 0.45 1.0571e-01 17311 1 1 1 1 138 LYS HB2 -0.880 A 1.79 0.25 1.2627e-26 17311 1 1 1 1 138 LYS HB3 1.061 . 1.78 0.26 5.6856e-03 17311 1 1 1 1 138 LYS HG2 0.536 . 1.38 0.27 1.7725e-03 17311 1 1 1 1 138 LYS HG3 0.054 S 1.37 0.29 5.6809e-06 17311 1 1 1 1 138 LYS HD2 1.252 . 1.61 0.25 1.5214e-01 17311 1 1 1 1 138 LYS HD3 1.135 . 1.61 0.25 5.7433e-02 17311 1 1 1 1 138 LYS HE2 2.597 . 2.93 0.2 9.5913e-02 17311 1 1 1 1 138 LYS HE3 2.472 . 2.93 0.2 2.2021e-02 17311 1 1 1 1 138 LYS N 131.155 . 121.16 4.11 1.5021e-02 17311 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 4 LEU GLY 0.98 17311 1 1 1 1 4 LEU ARG 0.01 17311 1 1 1 1 7 GLN MET 0.64 17311 1 1 1 1 7 GLN GLU 0.34 17311 1 1 1 1 20 PRO PRO 0.73 17311 1 1 1 1 20 PRO ALA 0.12 17311 1 1 1 1 20 PRO ASN 0.06 17311 1 1 1 1 20 PRO ASP 0.02 17311 1 1 1 1 45 THR THR 0.99 17311 1 1 1 1 128 MET MET 0.86 17311 1 1 1 1 128 MET ALA 0.13 17311 1 1 1 1 138 LYS LYS 0.59 17311 1 1 1 1 138 LYS ARG 0.34 17311 1 1 1 1 138 LYS MET 0.04 17311 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17311 _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.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 17311 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17311 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17311 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17311 _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_