data_AVS_bmrb_pdb_report_34341 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 34341 _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 31 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 34341 1 1 1 1 33 GLN Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 0.9996 34341 1 1 1 1 33 GLN . . . . . . "HA > HB3" 0.9992 34341 1 1 1 1 33 GLN . . . . . . "HA > HG2" 1.0000 34341 1 1 1 1 120 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB3" 0.9957 34341 1 1 1 1 120 LYS . . . . . . "HE3 > HB3" 0.9974 34341 1 1 1 1 124 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 34341 1 1 1 1 124 PRO . . . . . . "HD2 > HG3" 0.9949 34341 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 31 TRP C 174.878 . 176.12 2.01 5.3663e-01 34341 1 1 1 1 31 TRP CA 55.150 . 57.66 2.58 3.3062e-01 34341 1 1 1 1 31 TRP CB 29.283 . 30.01 2.01 7.1758e-01 34341 1 1 1 1 31 TRP CD1 133.795 A 126.51 1.83 6.8662e-05 34341 1 1 1 1 31 TRP CE3 118.477 . 120.43 1.79 2.7525e-01 34341 1 1 1 1 31 TRP CZ2 116.886 . 114.26 1.12 1.9045e-02 34341 1 1 1 1 31 TRP CZ3 118.322 . 121.35 1.53 4.7806e-02 34341 1 1 1 1 31 TRP CH2 125.018 . 123.86 1.42 4.1479e-01 34341 1 1 1 1 31 TRP H 8.542 . 8.29 0.79 7.4974e-01 34341 1 1 1 1 31 TRP HA 4.881 . 4.68 0.53 7.0451e-01 34341 1 1 1 1 31 TRP HB2 3.208 . 3.19 0.35 9.5898e-01 34341 1 1 1 1 31 TRP HB3 3.616 . 3.12 0.36 1.6827e-01 34341 1 1 1 1 31 TRP HD1 6.747 . 7.14 0.36 2.7498e-01 34341 1 1 1 1 31 TRP HE1 11.509 . 10.08 0.66 3.0376e-02 34341 1 1 1 1 31 TRP HE3 6.880 . 7.31 0.41 2.9428e-01 34341 1 1 1 1 31 TRP HZ2 7.533 . 7.28 0.33 4.4328e-01 34341 1 1 1 1 31 TRP HZ3 7.183 . 6.86 0.4 4.1938e-01 34341 1 1 1 1 31 TRP HH2 7.526 . 6.98 0.39 1.6151e-01 34341 1 1 1 1 31 TRP N 122.808 . 121.68 4.18 7.8727e-01 34341 1 1 1 1 31 TRP NE1 131.961 . 129.32 2.11 2.1069e-01 34341 1 1 1 1 33 GLN C 176.251 . 176.31 1.95 9.7586e-01 34341 1 1 1 1 33 GLN CA 59.024 . 56.57 2.14 2.5149e-01 34341 1 1 1 1 33 GLN CB 25.342 . 29.19 1.82 3.4491e-02 34341 1 1 1 1 33 GLN CG 35.375 . 33.76 1.11 1.4568e-01 34341 1 1 1 1 33 GLN HA 1.205 A 4.27 0.44 3.2629e-12 34341 1 1 1 1 33 GLN HB2 1.634 . 2.05 0.25 9.6112e-02 34341 1 1 1 1 33 GLN HB3 2.096 . 2.02 0.28 7.8606e-01 34341 1 1 1 1 33 GLN HG2 1.308 S 2.32 0.27 1.7815e-04 34341 1 1 1 1 33 GLN HG3 1.040 S 2.29 0.29 1.6300e-05 34341 1 1 1 1 120 LYS C 175.488 . 176.64 2 5.6462e-01 34341 1 1 1 1 120 LYS CA 55.134 . 56.95 2.2 4.0911e-01 34341 1 1 1 1 120 LYS CB 37.108 . 32.79 1.78 1.5273e-02 34341 1 1 1 1 120 LYS CG 25.418 . 24.89 1.13 6.4032e-01 34341 1 1 1 1 120 LYS CD 30.316 . 28.96 1.08 2.0928e-01 34341 1 1 1 1 120 LYS CE 40.840 . 41.89 0.82 2.0037e-01 34341 1 1 1 1 120 LYS H 9.761 . 8.19 0.6 8.8360e-03 34341 1 1 1 1 120 LYS HA 4.558 . 4.27 0.44 5.1276e-01 34341 1 1 1 1 120 LYS HB2 0.333 S 1.78 0.25 7.1229e-09 34341 1 1 1 1 120 LYS HB3 1.360 . 1.74 0.27 1.5931e-01 34341 1 1 1 1 120 LYS HG2 -0.792 S 1.37 0.26 9.1455e-17 34341 1 1 1 1 120 LYS HG3 -0.320 S 1.35 0.28 2.4571e-09 34341 1 1 1 1 120 LYS HD2 0.370 S 1.61 0.22 1.7368e-08 34341 1 1 1 1 120 LYS HD3 0.700 S 1.6 0.22 4.2969e-05 34341 1 1 1 1 120 LYS HE2 0.805 A 2.92 0.19 8.8062e-29 34341 1 1 1 1 120 LYS HE3 0.938 A 2.91 0.2 6.2049e-23 34341 1 1 1 1 120 LYS N 125.401 . 121.05 3.77 2.4845e-01 34341 1 1 1 1 124 PRO C 175.809 . 176.75 1.51 5.3317e-01 34341 1 1 1 1 124 PRO CA 61.562 . 63.33 1.52 2.4477e-01 34341 1 1 1 1 124 PRO CB 32.987 . 31.85 1.18 3.3527e-01 34341 1 1 1 1 124 PRO CG 26.698 . 27.17 1.09 6.6499e-01 34341 1 1 1 1 124 PRO CD 47.802 . 50.32 0.99 1.0977e-02 34341 1 1 1 1 124 PRO HA 4.439 . 4.4 0.33 9.0592e-01 34341 1 1 1 1 124 PRO HB2 1.386 . 2.08 0.35 4.7383e-02 34341 1 1 1 1 124 PRO HB3 1.386 . 2 0.36 8.8091e-02 34341 1 1 1 1 124 PRO HG2 1.162 . 1.93 0.31 1.3234e-02 34341 1 1 1 1 124 PRO HG3 1.161 . 1.9 0.33 2.5130e-02 34341 1 1 1 1 124 PRO HD2 0.557 A 3.65 0.35 9.8198e-19 34341 1 1 1 1 124 PRO HD3 2.207 S 3.61 0.39 3.2137e-04 34341 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 31 TRP CYS 0.79 34341 1 1 1 1 31 TRP HIS 0.2 34341 1 1 1 1 33 GLN CYS 0.58 34341 1 1 1 1 33 GLN LYS 0.24 34341 1 1 1 1 33 GLN ILE 0.09 34341 1 1 1 1 33 GLN GLN 0.03 34341 1 1 1 1 33 GLN GLU 0.02 34341 1 1 1 1 33 GLN ARG 0.01 34341 1 1 1 1 120 LYS CYS 0.82 34341 1 1 1 1 120 LYS LYS 0.1 34341 1 1 1 1 120 LYS ARG 0.06 34341 1 1 1 1 124 PRO CYS 0.82 34341 1 1 1 1 124 PRO GLY 0.09 34341 1 1 1 1 124 PRO PRO 0.08 34341 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 34341 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 34341 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 34341 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 34341 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 34341 _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_