data_AVS_bmrb_pdb_report_16675 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16675 _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 36 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16675 1 1 1 1 45 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16675 1 1 1 1 54 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16675 1 1 1 1 118 ARG Anomalous Consistent Suspicious Suspicious Consistent Anomalous "HD2 > HG3" 0.9983 16675 1 1 1 1 121 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16675 1 1 1 1 136 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16675 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 36 ARG C 174.069 . 176.49 2.16 2.6236e-01 16675 1 1 1 1 36 ARG CA 56.004 . 56.95 2.41 6.9467e-01 16675 1 1 1 1 36 ARG CB 29.081 . 30.66 1.77 3.7234e-01 16675 1 1 1 1 36 ARG CG 24.629 . 27.31 1.65 1.0419e-01 16675 1 1 1 1 36 ARG CD 44.139 . 43.1 1.1 3.4489e-01 16675 1 1 1 1 36 ARG CZ 158.581 . 159.01 0.87 6.2194e-01 16675 1 1 1 1 36 ARG H 8.559 . 8.24 0.6 5.9496e-01 16675 1 1 1 1 36 ARG HA 4.511 . 4.27 0.44 5.8388e-01 16675 1 1 1 1 36 ARG HB2 2.049 . 1.79 0.28 3.5497e-01 16675 1 1 1 1 36 ARG HB3 2.417 . 1.78 0.28 2.2906e-02 16675 1 1 1 1 36 ARG HG2 1.737 . 1.58 0.27 5.6092e-01 16675 1 1 1 1 36 ARG HG3 1.737 . 1.58 0.27 5.6092e-01 16675 1 1 1 1 36 ARG HD2 3.006 . 3.13 0.23 5.8980e-01 16675 1 1 1 1 36 ARG HD3 3.174 . 3.13 0.22 8.4148e-01 16675 1 1 1 1 36 ARG HE 7.989 . 7.32 0.52 1.9825e-01 16675 1 1 1 1 36 ARG HH11 6.747 . 6.74 0.31 9.8198e-01 16675 1 1 1 1 36 ARG HH12 6.747 . 6.75 0.32 9.9252e-01 16675 1 1 1 1 36 ARG HH21 7.147 . 6.72 0.32 1.8208e-01 16675 1 1 1 1 36 ARG HH22 7.147 . 6.72 0.33 1.9569e-01 16675 1 1 1 1 36 ARG N 110.117 . 120.61 3.9 7.1342e-03 16675 1 1 1 1 36 ARG NE 84.940 . 89.8 12.83 7.0484e-01 16675 1 1 1 1 36 ARG NH1 67.855 A 74.78 11.38 5.4284e-01 16675 1 1 1 1 36 ARG NH2 73.309 . 75.84 11.44 8.2490e-01 16675 1 1 1 1 45 ARG C 178.343 . 176.49 2.16 3.9096e-01 16675 1 1 1 1 45 ARG CA 60.906 . 56.95 2.41 1.0069e-01 16675 1 1 1 1 45 ARG CB 29.784 . 30.66 1.77 6.2066e-01 16675 1 1 1 1 45 ARG CG 26.648 . 27.31 1.65 6.8826e-01 16675 1 1 1 1 45 ARG CD 43.022 . 43.1 1.1 9.4347e-01 16675 1 1 1 1 45 ARG CZ 160.640 A 159.01 0.87 6.0991e-02 16675 1 1 1 1 45 ARG H 7.920 . 8.24 0.6 5.9380e-01 16675 1 1 1 1 45 ARG HA 3.839 . 4.27 0.44 3.2731e-01 16675 1 1 1 1 45 ARG HB2 1.445 . 1.79 0.28 2.1790e-01 16675 1 1 1 1 45 ARG HB3 1.957 . 1.78 0.28 5.2729e-01 16675 1 1 1 1 45 ARG HG2 0.905 . 1.58 0.27 1.2419e-02 16675 1 1 1 1 45 ARG HG3 2.073 . 1.58 0.27 6.7862e-02 16675 1 1 1 1 45 ARG HD2 2.598 . 3.13 0.23 2.0720e-02 16675 1 1 1 1 45 ARG HD3 3.458 . 3.13 0.22 1.3599e-01 16675 1 1 1 1 45 ARG HE 8.997 . 7.32 0.52 1.2597e-03 16675 1 1 1 1 45 ARG HH11 7.308 . 6.74 0.31 6.6913e-02 16675 1 1 1 1 45 ARG HH12 7.308 . 6.75 0.32 8.1203e-02 16675 1 1 1 1 45 ARG N 114.197 . 120.61 3.9 1.0010e-01 16675 1 1 1 1 45 ARG NE 80.612 . 89.8 12.83 4.7391e-01 16675 1 1 1 1 54 MET C 181.282 A 176.3 2.13 1.9337e-02 16675 1 1 1 1 54 MET CA 59.868 . 56.16 2.34 1.1305e-01 16675 1 1 1 1 54 MET CB 33.404 . 32.9 2.23 8.2119e-01 16675 1 1 1 1 54 MET CG 31.221 . 32.07 1.45 5.5820e-01 16675 1 1 1 1 54 MET CE 16.166 . 17.21 3.42 7.6017e-01 16675 1 1 1 1 54 MET H 9.012 . 8.26 0.6 2.1008e-01 16675 1 1 1 1 54 MET HA 4.560 . 4.39 0.46 7.1171e-01 16675 1 1 1 1 54 MET HB2 2.214 . 2.03 0.38 6.2824e-01 16675 1 1 1 1 54 MET HB3 2.214 . 2.01 0.36 5.7094e-01 16675 1 1 1 1 54 MET HG2 2.465 . 2.44 0.36 9.4464e-01 16675 1 1 1 1 54 MET HG3 2.858 . 2.41 0.4 2.6271e-01 16675 1 1 1 1 54 MET HE1 2.060 . 1.86 0.47 6.7045e-01 16675 1 1 1 1 54 MET HE2 2.060 . 1.86 0.47 6.7045e-01 16675 1 1 1 1 54 MET HE3 2.060 . 1.86 0.47 6.7045e-01 16675 1 1 1 1 54 MET N 122.357 . 120.1 3.88 5.6077e-01 16675 1 1 1 1 118 ARG C 180.151 . 176.49 2.16 9.0093e-02 16675 1 1 1 1 118 ARG CA 61.619 . 56.95 2.41 5.2703e-02 16675 1 1 1 1 118 ARG CB 30.703 . 30.66 1.77 9.8062e-01 16675 1 1 1 1 118 ARG CG 30.381 . 27.31 1.65 6.2714e-02 16675 1 1 1 1 118 ARG CD 44.004 . 43.1 1.1 4.1118e-01 16675 1 1 1 1 118 ARG CZ 157.966 . 159.01 0.87 2.3014e-01 16675 1 1 1 1 118 ARG H 8.861 . 8.24 0.6 3.0067e-01 16675 1 1 1 1 118 ARG HA 3.479 . 4.27 0.44 7.2220e-02 16675 1 1 1 1 118 ARG HB2 1.401 . 1.79 0.28 1.6475e-01 16675 1 1 1 1 118 ARG HB3 1.952 . 1.78 0.28 5.3903e-01 16675 1 1 1 1 118 ARG HG2 1.058 . 1.58 0.27 5.3195e-02 16675 1 1 1 1 118 ARG HG3 2.559 S 1.58 0.27 2.8793e-04 16675 1 1 1 1 118 ARG HD2 2.556 . 3.13 0.23 1.2573e-02 16675 1 1 1 1 118 ARG HD3 3.019 . 3.13 0.22 6.1388e-01 16675 1 1 1 1 118 ARG HE 7.346 . 7.32 0.52 9.6012e-01 16675 1 1 1 1 118 ARG HH11 6.389 . 6.74 0.31 2.5753e-01 16675 1 1 1 1 118 ARG HH12 6.389 . 6.75 0.32 2.5927e-01 16675 1 1 1 1 118 ARG HH21 6.814 . 6.72 0.32 7.6895e-01 16675 1 1 1 1 118 ARG HH22 6.814 . 6.72 0.33 7.7576e-01 16675 1 1 1 1 118 ARG N 116.397 . 120.61 3.9 2.8003e-01 16675 1 1 1 1 118 ARG NE 80.269 . 89.8 12.83 4.5756e-01 16675 1 1 1 1 118 ARG NH1 69.404 A 74.78 11.38 6.3664e-01 16675 1 1 1 1 121 CYS C 172.812 . 174.78 1.99 3.2269e-01 16675 1 1 1 1 121 CYS CA 60.340 . 57.43 3.41 3.9345e-01 16675 1 1 1 1 121 CYS CB 27.526 . 34.15 6.77 3.2786e-01 16675 1 1 1 1 121 CYS H 7.088 . 8.42 0.66 4.3572e-02 16675 1 1 1 1 121 CYS HA 4.178 . 4.73 0.57 3.3283e-01 16675 1 1 1 1 121 CYS HB2 2.808 . 2.95 0.43 7.4122e-01 16675 1 1 1 1 121 CYS HB3 3.090 . 2.98 0.45 8.0689e-01 16675 1 1 1 1 121 CYS HG 2.222 A 1.66 0.48 2.4167e-01 16675 1 1 1 1 121 CYS N 111.524 . 119.95 4.79 7.8564e-02 16675 1 1 1 1 136 ASN C 176.539 . 175.16 1.76 4.3332e-01 16675 1 1 1 1 136 ASN CA 51.534 . 53.43 1.94 3.2841e-01 16675 1 1 1 1 136 ASN CB 39.335 . 38.66 1.78 7.0453e-01 16675 1 1 1 1 136 ASN CG 174.370 . 176.61 1.33 9.2141e-02 16675 1 1 1 1 136 ASN H 8.879 . 8.37 0.65 4.3358e-01 16675 1 1 1 1 136 ASN HA 6.365 A 4.7 0.39 1.9615e-05 16675 1 1 1 1 136 ASN HB2 2.666 . 2.8 0.34 6.9349e-01 16675 1 1 1 1 136 ASN HB3 2.824 . 2.78 0.34 8.9703e-01 16675 1 1 1 1 136 ASN HD21 6.655 . 7.27 0.52 2.3693e-01 16675 1 1 1 1 136 ASN HD22 7.446 . 7.2 0.52 6.3616e-01 16675 1 1 1 1 136 ASN N 120.914 . 119.13 4.42 6.8649e-01 16675 1 1 1 1 136 ASN ND2 108.093 . 112.83 2.6 6.8467e-02 16675 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 36 ARG CYS 0.44 16675 1 1 1 1 36 ARG ARG 0.29 16675 1 1 1 1 36 ARG GLY 0.25 16675 1 1 1 1 45 ARG CYS 0.57 16675 1 1 1 1 45 ARG ARG 0.29 16675 1 1 1 1 45 ARG GLY 0.12 16675 1 1 1 1 54 MET CYS 0.55 16675 1 1 1 1 54 MET MET 0.4 16675 1 1 1 1 54 MET ILE 0.03 16675 1 1 1 1 118 ARG CYS 0.48 16675 1 1 1 1 118 ARG GLY 0.4 16675 1 1 1 1 118 ARG ARG 0.11 16675 1 1 1 1 121 CYS ILE 0.3 16675 1 1 1 1 121 CYS CYS 0.14 16675 1 1 1 1 121 CYS ARG 0.12 16675 1 1 1 1 121 CYS TRP 0.09 16675 1 1 1 1 121 CYS LYS 0.06 16675 1 1 1 1 121 CYS PRO 0.06 16675 1 1 1 1 121 CYS GLN 0.05 16675 1 1 1 1 121 CYS GLU 0.05 16675 1 1 1 1 121 CYS HIS 0.04 16675 1 1 1 1 121 CYS LEU 0.02 16675 1 1 1 1 136 ASN ASN 0.54 16675 1 1 1 1 136 ASN CYS 0.33 16675 1 1 1 1 136 ASN ASP 0.11 16675 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16675 _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 16675 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16675 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16675 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16675 _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_