data_AVS_bmrb_pdb_report_7172 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7172 _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 7172 1 1 1 1 56 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 7172 1 1 1 1 68 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 7172 1 1 1 1 98 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7172 1 1 1 1 114 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7172 1 1 1 1 142 GLN 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 7172 1 1 1 1 56 PRO C 177.417 . 176.7 1.69 6.7138e-01 7172 1 1 1 1 56 PRO CA 63.47 . 63.3 1.64 9.1744e-01 7172 1 1 1 1 56 PRO CB 32.42 . 31.81 1.54 6.9203e-01 7172 1 1 1 1 56 PRO CG 27.766 . 27.14 1.18 5.9576e-01 7172 1 1 1 1 56 PRO CD 50.809 . 50.28 1.04 6.1099e-01 7172 1 1 1 1 56 PRO HA 4.435 . 4.41 0.36 9.4464e-01 7172 1 1 1 1 56 PRO HB2 2.438 . 2.05 0.39 3.1980e-01 7172 1 1 1 1 56 PRO HB3 1.932 . 2.05 0.39 7.6222e-01 7172 1 1 1 1 56 PRO HG2 1.904 . 1.93 0.36 9.4243e-01 7172 1 1 1 1 56 PRO HG3 1.806 . 1.92 0.37 7.5800e-01 7172 1 1 1 1 56 PRO HD2 4.717 M 3.64 0.36 2.7746e-03 7172 1 1 1 1 56 PRO HD3 3.534 . 3.63 0.4 8.1033e-01 7172 1 1 1 1 68 LYS C 175.79 . 176.46 2.05 7.4380e-01 7172 1 1 1 1 68 LYS CA 56.126 . 56.84 2.25 7.5099e-01 7172 1 1 1 1 68 LYS CB 31.125 . 32.83 1.88 3.6445e-01 7172 1 1 1 1 68 LYS CG 25.52 . 24.91 1.31 6.4147e-01 7172 1 1 1 1 68 LYS CD 29.837 . 28.78 1.39 4.4700e-01 7172 1 1 1 1 68 LYS CE 42.255 . 41.78 0.98 6.2789e-01 7172 1 1 1 1 68 LYS H 9.62 . 8.22 0.64 2.8706e-02 7172 1 1 1 1 68 LYS HA 4.975 . 4.28 0.45 1.2248e-01 7172 1 1 1 1 68 LYS HB2 2.122 . 1.79 0.25 1.8418e-01 7172 1 1 1 1 68 LYS HB3 2.047 . 1.78 0.26 3.0446e-01 7172 1 1 1 1 68 LYS HG2 1.447 . 1.38 0.27 8.0402e-01 7172 1 1 1 1 68 LYS HG3 1.115 . 1.37 0.29 3.7923e-01 7172 1 1 1 1 68 LYS HD2 1.835 . 1.61 0.25 3.6812e-01 7172 1 1 1 1 68 LYS HD3 1.835 . 1.61 0.25 3.6812e-01 7172 1 1 1 1 68 LYS HE2 2.982 . 2.93 0.2 7.9486e-01 7172 1 1 1 1 68 LYS HE3 2.982 . 2.93 0.2 7.9486e-01 7172 1 1 1 1 68 LYS N 137.003 M 121.16 4.11 1.1585e-04 7172 1 1 1 1 98 TYR C 181.358 M 175.39 1.89 1.5903e-03 7172 1 1 1 1 98 TYR CA 61.688 . 58.02 2.64 1.6471e-01 7172 1 1 1 1 98 TYR CB 37.44 . 39.16 2.23 4.4053e-01 7172 1 1 1 1 98 TYR CD1 129.508 . 132.54 1.35 2.4709e-02 7172 1 1 1 1 98 TYR CD2 129.508 . 132.26 1.99 1.6669e-01 7172 1 1 1 1 98 TYR CE1 118.876 . 117.81 2.09 6.1002e-01 7172 1 1 1 1 98 TYR CE2 118.876 . 117.91 2.6 7.1024e-01 7172 1 1 1 1 98 TYR H 8.522 . 8.37 0.75 8.3940e-01 7172 1 1 1 1 98 TYR HA 4.085 . 4.63 0.56 3.3045e-01 7172 1 1 1 1 98 TYR HB2 3.054 . 2.91 0.37 6.9714e-01 7172 1 1 1 1 98 TYR HB3 2.896 . 2.91 0.37 9.6982e-01 7172 1 1 1 1 98 TYR HD1 6.733 . 6.87 0.65 8.3307e-01 7172 1 1 1 1 98 TYR HD2 6.733 . 6.86 0.68 8.5185e-01 7172 1 1 1 1 98 TYR HE1 6.418 . 6.64 0.58 7.0190e-01 7172 1 1 1 1 98 TYR HE2 6.418 . 6.63 0.61 7.2818e-01 7172 1 1 1 1 98 TYR N 117.762 . 120.79 4.69 5.1852e-01 7172 1 1 1 1 114 GLN C 174.964 . 176.39 1.96 4.6689e-01 7172 1 1 1 1 114 GLN CA 56.784 . 56.62 2.19 9.4031e-01 7172 1 1 1 1 114 GLN CB 26.122 . 29.1 1.97 1.3062e-01 7172 1 1 1 1 114 GLN CG 34.646 . 33.72 1.1 3.9989e-01 7172 1 1 1 1 114 GLN CD 181.298 M 179.68 1.17 1.6669e-01 7172 1 1 1 1 114 GLN H 7.026 . 8.22 0.62 5.4129e-02 7172 1 1 1 1 114 GLN HA 4.024 . 4.28 0.44 5.6069e-01 7172 1 1 1 1 114 GLN HB2 2.146 . 2.05 0.28 7.3171e-01 7172 1 1 1 1 114 GLN HB3 2.146 . 2.04 0.29 7.1473e-01 7172 1 1 1 1 114 GLN HG2 2.212 . 2.32 0.29 7.0958e-01 7172 1 1 1 1 114 GLN HG3 2.14 . 2.32 0.29 5.3480e-01 7172 1 1 1 1 114 GLN HE21 7.455 . 7.17 0.46 5.3554e-01 7172 1 1 1 1 114 GLN HE22 6.688 . 7.07 0.49 4.3563e-01 7172 1 1 1 1 114 GLN N 113.512 . 119.92 4.01 1.1004e-01 7172 1 1 1 1 114 GLN NE2 112.775 . 111.81 2.2 6.6092e-01 7172 1 1 1 1 142 GLN CA 57.197 . 56.62 2.19 7.9219e-01 7172 1 1 1 1 142 GLN CB 30.694 . 29.1 1.97 4.1844e-01 7172 1 1 1 1 142 GLN CG 34.373 . 33.72 1.1 5.5276e-01 7172 1 1 1 1 142 GLN CD 181.36 M 179.68 1.17 1.5103e-01 7172 1 1 1 1 142 GLN H 8.037 . 8.22 0.62 7.6787e-01 7172 1 1 1 1 142 GLN HA 4.191 . 4.28 0.44 8.3970e-01 7172 1 1 1 1 142 GLN HB2 2.116 . 2.05 0.28 8.1365e-01 7172 1 1 1 1 142 GLN HB3 1.928 . 2.04 0.29 6.9934e-01 7172 1 1 1 1 142 GLN HG2 2.297 . 2.32 0.29 9.3679e-01 7172 1 1 1 1 142 GLN HG3 2.297 . 2.32 0.29 9.3679e-01 7172 1 1 1 1 142 GLN HE21 7.537 . 7.17 0.46 4.2497e-01 7172 1 1 1 1 142 GLN HE22 6.874 . 7.07 0.49 6.8916e-01 7172 1 1 1 1 142 GLN N 126.823 . 119.92 4.01 8.5170e-02 7172 1 1 1 1 142 GLN NE2 112.509 . 111.81 2.2 7.5069e-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 7172 1 1 1 1 56 PRO PRO 0.82 7172 1 1 1 1 56 PRO CYS 0.17 7172 1 1 1 1 68 LYS LYS 0.33 7172 1 1 1 1 68 LYS CYS 0.32 7172 1 1 1 1 68 LYS ARG 0.29 7172 1 1 1 1 68 LYS MET 0.03 7172 1 1 1 1 68 LYS GLY 0.01 7172 1 1 1 1 98 TYR CYS 0.82 7172 1 1 1 1 98 TYR TYR 0.16 7172 1 1 1 1 114 GLN CYS 0.65 7172 1 1 1 1 114 GLN GLN 0.19 7172 1 1 1 1 114 GLN GLU 0.15 7172 1 1 1 1 142 GLN CYS 0.41 7172 1 1 1 1 142 GLN GLU 0.35 7172 1 1 1 1 142 GLN GLN 0.22 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7172 _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 7172 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 7172 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7172 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7172 _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_