data_AVS_bmrb_pdb_report_11127 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11127 _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 38 TRP Anomalous Consistent Suspicious Anomalous Anomalous Consistent "HE1 > HD1" 0.9930 11127 1 1 1 1 38 TRP . . . . . . "HE1 > HZ3" 0.9924 11127 1 1 1 1 56 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11127 1 1 1 1 92 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11127 1 1 1 1 92 ARG . . . . . . "HD3 > HB3" 0.9958 11127 1 1 1 1 92 ARG . . . . . . "HD3 > HG2" 0.9974 11127 1 1 1 1 92 ARG . . . . . . "HD3 > HG3" 0.9982 11127 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 38 TRP C 170.358 A 176.1 1.89 2.3808e-03 11127 1 1 1 1 38 TRP CA 54.151 . 57.71 2.65 1.7927e-01 11127 1 1 1 1 38 TRP CB 29.537 . 30.16 2.19 7.7605e-01 11127 1 1 1 1 38 TRP CD1 119.936 S 126.16 1.76 4.0568e-04 11127 1 1 1 1 38 TRP CE3 118.203 . 120.38 1.5 1.4669e-01 11127 1 1 1 1 38 TRP CZ2 112.031 . 114.19 1.09 4.7621e-02 11127 1 1 1 1 38 TRP CZ3 119.714 . 121.57 1.76 2.9163e-01 11127 1 1 1 1 38 TRP CH2 121.130 . 123.75 1.34 5.0557e-02 11127 1 1 1 1 38 TRP H 7.673 . 8.35 0.84 4.2027e-01 11127 1 1 1 1 38 TRP HA 5.207 . 4.74 0.55 3.9583e-01 11127 1 1 1 1 38 TRP HB2 2.947 . 3.22 0.36 4.4825e-01 11127 1 1 1 1 38 TRP HB3 2.799 . 3.18 0.36 2.8990e-01 11127 1 1 1 1 38 TRP HD1 5.863 S 7.16 0.34 1.3635e-04 11127 1 1 1 1 38 TRP HE1 5.407 A 10.13 0.53 5.0428e-19 11127 1 1 1 1 38 TRP HE3 6.726 . 7.17 1.03 6.6642e-01 11127 1 1 1 1 38 TRP HZ2 6.837 . 7.14 0.89 7.3352e-01 11127 1 1 1 1 38 TRP HZ3 6.631 . 6.68 1.02 9.6169e-01 11127 1 1 1 1 38 TRP HH2 6.594 . 6.82 0.94 8.1000e-01 11127 1 1 1 1 38 TRP N 122.660 . 121.87 4.58 8.6305e-01 11127 1 1 1 1 38 TRP NE1 122.580 . 129.48 2.56 7.0323e-03 11127 1 1 1 1 56 LYS C 172.596 . 176.46 2.05 5.9447e-02 11127 1 1 1 1 56 LYS CA 52.136 . 56.84 2.25 3.6558e-02 11127 1 1 1 1 56 LYS CB 32.740 . 32.83 1.88 9.6182e-01 11127 1 1 1 1 56 LYS CG 21.623 . 24.91 1.31 1.2102e-02 11127 1 1 1 1 56 LYS CD 26.320 . 28.78 1.39 7.6763e-02 11127 1 1 1 1 56 LYS CE 39.746 . 41.78 0.98 3.7939e-02 11127 1 1 1 1 56 LYS H 8.144 . 8.22 0.64 9.0547e-01 11127 1 1 1 1 56 LYS HA 4.050 . 4.28 0.45 6.0927e-01 11127 1 1 1 1 56 LYS HB2 0.060 S 1.79 0.25 4.5164e-12 11127 1 1 1 1 56 LYS HB3 -0.410 A 1.78 0.26 3.6672e-17 11127 1 1 1 1 56 LYS HG2 0.197 S 1.38 0.27 1.1788e-05 11127 1 1 1 1 56 LYS HG3 0.149 S 1.37 0.29 2.5498e-05 11127 1 1 1 1 56 LYS HD2 0.407 S 1.61 0.25 1.4943e-06 11127 1 1 1 1 56 LYS HD3 0.204 A 1.61 0.25 1.8659e-08 11127 1 1 1 1 56 LYS HE2 2.241 S 2.93 0.2 5.7106e-04 11127 1 1 1 1 56 LYS HE3 2.380 . 2.93 0.2 5.9595e-03 11127 1 1 1 1 56 LYS N 118.768 . 121.16 4.11 5.6057e-01 11127 1 1 1 1 92 ARG C 169.588 . 176.49 2.16 1.3965e-03 11127 1 1 1 1 92 ARG CA 52.787 . 56.95 2.41 8.4098e-02 11127 1 1 1 1 92 ARG CB 29.807 . 30.66 1.77 6.2986e-01 11127 1 1 1 1 92 ARG CG 22.469 . 27.31 1.65 3.3469e-03 11127 1 1 1 1 92 ARG CD 39.551 . 43.1 1.1 1.2537e-03 11127 1 1 1 1 92 ARG H 9.421 . 8.24 0.6 4.9030e-02 11127 1 1 1 1 92 ARG HA 4.462 . 4.27 0.44 6.6257e-01 11127 1 1 1 1 92 ARG HB2 0.905 . 1.79 0.28 1.5738e-03 11127 1 1 1 1 92 ARG HB3 1.730 . 1.78 0.28 8.5827e-01 11127 1 1 1 1 92 ARG HG2 1.032 . 1.58 0.27 4.2394e-02 11127 1 1 1 1 92 ARG HG3 0.596 S 1.58 0.27 2.6797e-04 11127 1 1 1 1 92 ARG HD2 1.889 S 3.13 0.23 6.8275e-08 11127 1 1 1 1 92 ARG HD3 0.204 A 3.13 0.22 2.3147e-40 11127 1 1 1 1 92 ARG HE 6.645 . 7.32 0.52 1.9426e-01 11127 1 1 1 1 92 ARG N 117.390 . 120.61 3.9 4.0901e-01 11127 1 1 1 1 92 ARG NE 83.284 . 89.8 12.83 6.1154e-01 11127 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 38 TRP TRP 0.95 11127 1 1 1 1 38 TRP HIS 0.04 11127 1 1 1 1 56 LYS ALA 0.94 11127 1 1 1 1 56 LYS MET 0.02 11127 1 1 1 1 56 LYS ARG 0.01 11127 1 1 1 1 92 ARG ALA 0.76 11127 1 1 1 1 92 ARG LEU 0.14 11127 1 1 1 1 92 ARG LYS 0.07 11127 1 1 1 1 92 ARG MET 0.01 11127 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11127 _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 11127 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11127 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11127 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11127 _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_