data_AVS_bmrb_pdb_report_6794 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6794 _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 6794 1 1 1 1 25 PRO Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 6794 1 1 1 1 75 PRO Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 6794 1 1 1 1 87 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6794 1 1 1 1 96 PRO Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 6794 1 1 1 1 108 LYS Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 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 6794 1 1 1 1 25 PRO C 168.427 M 176.7 1.69 9.8173e-07 6794 1 1 1 1 25 PRO CA 64.456 . 63.3 1.64 4.8089e-01 6794 1 1 1 1 25 PRO CB 31.878 . 31.81 1.54 9.6478e-01 6794 1 1 1 1 25 PRO CG 26.470 . 27.14 1.18 5.7017e-01 6794 1 1 1 1 25 PRO CD 51.182 . 50.28 1.04 3.8577e-01 6794 1 1 1 1 25 PRO HA 4.935 . 4.41 0.36 1.4475e-01 6794 1 1 1 1 25 PRO HB2 1.938 . 2.05 0.39 7.7397e-01 6794 1 1 1 1 25 PRO HB3 2.278 . 2.05 0.39 5.5881e-01 6794 1 1 1 1 25 PRO HG2 1.301 . 1.93 0.36 8.0599e-02 6794 1 1 1 1 25 PRO HG3 1.489 . 1.92 0.37 2.4407e-01 6794 1 1 1 1 25 PRO HD2 3.169 . 3.64 0.36 1.9076e-01 6794 1 1 1 1 25 PRO HD3 3.602 . 3.63 0.4 9.4419e-01 6794 1 1 1 1 75 PRO C 170.679 M 176.7 1.69 3.6703e-04 6794 1 1 1 1 75 PRO CA 62.746 . 63.3 1.64 7.3551e-01 6794 1 1 1 1 75 PRO CB 33.976 . 31.81 1.54 1.5958e-01 6794 1 1 1 1 75 PRO CG 28.355 . 27.14 1.18 3.0317e-01 6794 1 1 1 1 75 PRO CD 51.691 . 50.28 1.04 1.7487e-01 6794 1 1 1 1 75 PRO HA 4.797 . 4.41 0.36 2.8237e-01 6794 1 1 1 1 75 PRO HB2 1.993 . 2.05 0.39 8.8380e-01 6794 1 1 1 1 75 PRO HB3 2.186 . 2.05 0.39 7.2730e-01 6794 1 1 1 1 75 PRO HG2 1.779 . 1.93 0.36 6.7489e-01 6794 1 1 1 1 75 PRO HG3 2.242 . 1.92 0.37 3.8415e-01 6794 1 1 1 1 75 PRO HD2 4.473 . 3.64 0.36 2.0674e-02 6794 1 1 1 1 75 PRO HD3 3.869 . 3.63 0.4 5.5017e-01 6794 1 1 1 1 87 TYR C 173.269 . 175.39 1.89 2.6177e-01 6794 1 1 1 1 87 TYR CA 54.839 . 58.02 2.64 2.2823e-01 6794 1 1 1 1 87 TYR CB 36.439 . 39.16 2.23 2.2240e-01 6794 1 1 1 1 87 TYR CD1 132.453 . 132.54 1.35 9.4862e-01 6794 1 1 1 1 87 TYR CD2 132.453 . 132.26 1.99 9.2274e-01 6794 1 1 1 1 87 TYR CE1 116.757 . 117.81 2.09 6.1438e-01 6794 1 1 1 1 87 TYR CE2 116.757 . 117.91 2.6 6.5743e-01 6794 1 1 1 1 87 TYR H 8.116 . 8.37 0.75 7.3486e-01 6794 1 1 1 1 87 TYR HA 4.383 . 4.63 0.56 6.5916e-01 6794 1 1 1 1 87 TYR HB2 2.217 . 2.91 0.37 6.1072e-02 6794 1 1 1 1 87 TYR HB3 -0.192 M 2.91 0.37 5.1253e-17 6794 1 1 1 1 87 TYR HD1 5.740 . 6.87 0.65 8.2130e-02 6794 1 1 1 1 87 TYR HD2 5.740 . 6.86 0.68 9.9546e-02 6794 1 1 1 1 87 TYR HE1 6.091 . 6.64 0.58 3.4387e-01 6794 1 1 1 1 87 TYR HE2 6.091 . 6.63 0.61 3.7691e-01 6794 1 1 1 1 87 TYR N 132.247 . 120.79 4.69 1.4572e-02 6794 1 1 1 1 96 PRO C 170.708 M 176.7 1.69 3.9178e-04 6794 1 1 1 1 96 PRO CA 65.344 . 63.3 1.64 2.1264e-01 6794 1 1 1 1 96 PRO CB 31.937 . 31.81 1.54 9.3428e-01 6794 1 1 1 1 96 PRO CG 27.567 . 27.14 1.18 7.1745e-01 6794 1 1 1 1 96 PRO CD 50.819 . 50.28 1.04 6.0427e-01 6794 1 1 1 1 96 PRO HA 4.241 . 4.41 0.36 6.3875e-01 6794 1 1 1 1 96 PRO HB2 1.915 . 2.05 0.39 7.2923e-01 6794 1 1 1 1 96 PRO HB3 2.388 . 2.05 0.39 3.8612e-01 6794 1 1 1 1 96 PRO HG2 2.182 . 1.93 0.36 4.8393e-01 6794 1 1 1 1 96 PRO HG3 2.015 . 1.92 0.37 7.9737e-01 6794 1 1 1 1 96 PRO HD2 3.867 . 3.64 0.36 5.2833e-01 6794 1 1 1 1 96 PRO HD3 3.797 . 3.63 0.4 6.7631e-01 6794 1 1 1 1 108 LYS C 167.212 M 176.46 2.05 6.4456e-06 6794 1 1 1 1 108 LYS CA 57.752 . 56.84 2.25 6.8523e-01 6794 1 1 1 1 108 LYS CB 34.105 . 32.83 1.88 4.9765e-01 6794 1 1 1 1 108 LYS CG 25.351 . 24.91 1.31 7.3639e-01 6794 1 1 1 1 108 LYS CD 29.230 . 28.78 1.39 7.4613e-01 6794 1 1 1 1 108 LYS CE 42.213 . 41.78 0.98 6.5861e-01 6794 1 1 1 1 108 LYS H 8.356 . 8.22 0.64 8.3172e-01 6794 1 1 1 1 108 LYS HA 4.268 . 4.28 0.45 9.7873e-01 6794 1 1 1 1 108 LYS HB2 1.479 . 1.79 0.25 2.1350e-01 6794 1 1 1 1 108 LYS HB3 1.906 . 1.78 0.26 6.2795e-01 6794 1 1 1 1 108 LYS HG2 1.334 . 1.38 0.27 8.6472e-01 6794 1 1 1 1 108 LYS HG3 1.362 . 1.37 0.29 9.7799e-01 6794 1 1 1 1 108 LYS HD2 1.628 . 1.61 0.25 9.4260e-01 6794 1 1 1 1 108 LYS HD3 1.628 . 1.61 0.25 9.4260e-01 6794 1 1 1 1 108 LYS HE2 2.920 . 2.93 0.2 9.6012e-01 6794 1 1 1 1 108 LYS HE3 2.920 . 2.93 0.2 9.6012e-01 6794 1 1 1 1 108 LYS N 136.358 M 121.16 4.11 2.1747e-04 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 6794 1 1 1 1 25 PRO PRO 0.81 6794 1 1 1 1 25 PRO CYS 0.17 6794 1 1 1 1 75 PRO CYS 0.5 6794 1 1 1 1 75 PRO PRO 0.48 6794 1 1 1 1 87 TYR CYS 0.5 6794 1 1 1 1 87 TYR TYR 0.47 6794 1 1 1 1 87 TYR HIS 0.02 6794 1 1 1 1 96 PRO PRO 0.83 6794 1 1 1 1 96 PRO CYS 0.16 6794 1 1 1 1 108 LYS CYS 0.38 6794 1 1 1 1 108 LYS LYS 0.36 6794 1 1 1 1 108 LYS ARG 0.22 6794 1 1 1 1 108 LYS MET 0.01 6794 1 1 1 1 108 LYS GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6794 _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 6794 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 6794 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6794 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6794 _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_