data_AVS_bmrb_pdb_report_4973 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4973 _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 4973 1 1 1 1 7 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4973 1 1 1 1 15 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 1.0000 4973 1 1 1 1 17 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4973 1 1 1 1 32 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 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 4973 1 1 1 1 7 TRP C 176.681 . 176.1 1.89 7.5853e-01 4973 1 1 1 1 7 TRP CA 56.600 . 57.71 2.65 6.7531e-01 4973 1 1 1 1 7 TRP CB 33.206 . 30.16 2.19 1.6427e-01 4973 1 1 1 1 7 TRP H 8.103 . 8.35 0.84 7.6872e-01 4973 1 1 1 1 7 TRP HA 5.194 . 4.74 0.55 4.0911e-01 4973 1 1 1 1 7 TRP HB2 3.121 . 3.22 0.36 7.8332e-01 4973 1 1 1 1 7 TRP HB3 2.719 . 3.18 0.36 2.0035e-01 4973 1 1 1 1 7 TRP HD1 6.961 . 7.16 0.34 5.5835e-01 4973 1 1 1 1 7 TRP HE1 11.728 . 10.13 0.53 2.5690e-03 4973 1 1 1 1 7 TRP HE3 7.044 . 7.17 1.03 9.0264e-01 4973 1 1 1 1 7 TRP HZ2 6.948 . 7.14 0.89 8.2920e-01 4973 1 1 1 1 7 TRP HZ3 7.542 . 6.68 1.02 3.9806e-01 4973 1 1 1 1 7 TRP HH2 7.544 . 6.82 0.94 4.4117e-01 4973 1 1 1 1 7 TRP N 118.880 . 121.87 4.58 5.1386e-01 4973 1 1 1 1 7 TRP NE1 139.960 M 129.48 2.56 4.2445e-05 4973 1 1 1 1 15 TYR C 176.673 . 175.39 1.89 4.9724e-01 4973 1 1 1 1 15 TYR CA 54.966 . 58.02 2.64 2.4735e-01 4973 1 1 1 1 15 TYR CB 40.790 . 39.16 2.23 4.6481e-01 4973 1 1 1 1 15 TYR H 4.392 M 8.37 0.75 1.1329e-07 4973 1 1 1 1 15 TYR HA 4.675 . 4.63 0.56 9.3595e-01 4973 1 1 1 1 15 TYR HB2 1.337 S 2.91 0.37 2.1248e-05 4973 1 1 1 1 15 TYR HB3 0.927 S 2.91 0.37 8.3471e-08 4973 1 1 1 1 15 TYR HD1 5.492 . 6.87 0.65 3.4006e-02 4973 1 1 1 1 15 TYR HD2 5.492 . 6.86 0.68 4.4245e-02 4973 1 1 1 1 15 TYR HE1 6.842 . 6.64 0.58 7.2763e-01 4973 1 1 1 1 15 TYR HE2 6.842 . 6.63 0.61 7.2818e-01 4973 1 1 1 1 15 TYR N 118.960 . 120.79 4.69 6.9639e-01 4973 1 1 1 1 17 ASP C 175.834 . 176.41 1.77 7.4486e-01 4973 1 1 1 1 17 ASP CA 51.895 . 54.52 2.1 2.1130e-01 4973 1 1 1 1 17 ASP CB 41.214 . 40.7 1.67 7.5825e-01 4973 1 1 1 1 17 ASP CG 180.380 . 178.41 1.84 2.8433e-01 4973 1 1 1 1 17 ASP H 5.665 M 8.33 0.57 2.9333e-06 4973 1 1 1 1 17 ASP HA 5.001 . 4.61 0.31 2.0720e-01 4973 1 1 1 1 17 ASP HB2 2.803 . 2.74 0.29 8.2802e-01 4973 1 1 1 1 17 ASP HB3 2.092 . 2.7 0.29 3.6033e-02 4973 1 1 1 1 17 ASP N 119.740 . 120.73 4.2 8.1365e-01 4973 1 1 1 1 32 LYS C 180.717 . 176.46 2.05 3.7840e-02 4973 1 1 1 1 32 LYS CA 60.365 . 56.84 2.25 1.1719e-01 4973 1 1 1 1 32 LYS CB 32.810 . 32.83 1.88 9.9151e-01 4973 1 1 1 1 32 LYS CG 25.350 . 24.91 1.31 7.3696e-01 4973 1 1 1 1 32 LYS CD 29.840 . 28.78 1.39 4.4571e-01 4973 1 1 1 1 32 LYS CE 41.520 . 41.78 0.98 7.9077e-01 4973 1 1 1 1 32 LYS H 7.908 . 8.22 0.64 6.2590e-01 4973 1 1 1 1 32 LYS HA 3.361 . 4.28 0.45 4.1130e-02 4973 1 1 1 1 32 LYS HB2 1.760 . 1.79 0.25 9.0448e-01 4973 1 1 1 1 32 LYS HB3 1.532 . 1.78 0.26 3.4016e-01 4973 1 1 1 1 32 LYS HG2 0.808 . 1.38 0.27 3.4131e-02 4973 1 1 1 1 32 LYS HG3 -0.980 M 1.37 0.29 5.3423e-16 4973 1 1 1 1 32 LYS HD2 1.094 . 1.61 0.25 3.9018e-02 4973 1 1 1 1 32 LYS HD3 0.644 S 1.61 0.25 1.1155e-04 4973 1 1 1 1 32 LYS HE2 1.862 S 2.93 0.2 9.2947e-08 4973 1 1 1 1 32 LYS HE3 1.716 S 2.93 0.2 1.2791e-09 4973 1 1 1 1 32 LYS N 118.560 . 121.16 4.11 5.2699e-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 4973 1 1 1 1 7 TRP LYS 0.24 4973 1 1 1 1 7 TRP CYS 0.24 4973 1 1 1 1 7 TRP GLN 0.22 4973 1 1 1 1 7 TRP ARG 0.08 4973 1 1 1 1 7 TRP TRP 0.08 4973 1 1 1 1 7 TRP GLU 0.05 4973 1 1 1 1 7 TRP VAL 0.03 4973 1 1 1 1 15 TYR ASP 0.25 4973 1 1 1 1 15 TYR LEU 0.17 4973 1 1 1 1 15 TYR CYS 0.12 4973 1 1 1 1 15 TYR PHE 0.11 4973 1 1 1 1 15 TYR LYS 0.11 4973 1 1 1 1 15 TYR TYR 0.1 4973 1 1 1 1 15 TYR ASN 0.09 4973 1 1 1 1 15 TYR ARG 0.02 4973 1 1 1 1 17 ASP ASP 0.7 4973 1 1 1 1 17 ASP CYS 0.26 4973 1 1 1 1 17 ASP ASN 0.02 4973 1 1 1 1 32 LYS CYS 0.43 4973 1 1 1 1 32 LYS LYS 0.42 4973 1 1 1 1 32 LYS ARG 0.14 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4973 _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 4973 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 4973 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4973 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4973 _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_