data_AVS_bmrb_pdb_report_16481 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16481 _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 17 TRP Anomalous Consistent Suspicious Anomalous Duplicate Duplicate "HE1 > HD1" 0.9930 16481 1 1 1 1 31 TRP Anomalous Consistent Consistent Anomalous Duplicate Duplicate . . 16481 1 1 1 1 89 ARG Anomalous Consistent Consistent Anomalous Duplicate Duplicate . . 16481 1 1 1 1 118 PRO Anomalous Consistent Consistent Anomalous Duplicate Indeterminable . . 16481 1 1 1 1 133 PRO Anomalous Consistent Consistent Anomalous Duplicate Indeterminable . . 16481 1 1 1 1 138 ILE Anomalous Consistent Consistent Anomalous Duplicate Duplicate . . 16481 1 1 1 1 213 GLU Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 16481 1 1 1 1 221 PHE Anomalous Consistent Consistent Anomalous Duplicate Duplicate . . 16481 1 1 1 2 1 CA UNSUPPORTED . . . . . . . 16481 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 17 TRP C 172.79 D 176.1 1.89 7.9890e-02 16481 1 1 1 1 17 TRP CA 58.92 D 57.71 2.65 6.4796e-01 16481 1 1 1 1 17 TRP CB 31.27 D 30.16 2.19 6.1226e-01 16481 1 1 1 1 17 TRP H 7.817 D 8.35 0.84 5.2574e-01 16481 1 1 1 1 17 TRP HA 4.616 . 4.74 0.55 8.2163e-01 16481 1 1 1 1 17 TRP HB2 3.683 . 3.22 0.36 1.9840e-01 16481 1 1 1 1 17 TRP HB3 2.843 . 3.18 0.36 3.4922e-01 16481 1 1 1 1 17 TRP HD1 7.126 . 7.16 0.34 9.2034e-01 16481 1 1 1 1 17 TRP HE1 6.062 A 10.13 0.53 1.6481e-14 16481 1 1 1 1 17 TRP N 122.46 D 121.87 4.58 8.9750e-01 16481 1 1 1 1 17 TRP NE1 125.15 D 129.48 2.56 9.0759e-02 16481 1 1 1 1 31 TRP C 176.87 D 176.1 1.89 6.8371e-01 16481 1 1 1 1 31 TRP CA 55.34 D 57.71 2.65 3.7114e-01 16481 1 1 1 1 31 TRP CB 33.82 D 30.16 2.19 9.4676e-02 16481 1 1 1 1 31 TRP H 7.250 D 8.35 0.84 1.9036e-01 16481 1 1 1 1 31 TRP HA 5.083 . 4.74 0.55 5.3287e-01 16481 1 1 1 1 31 TRP HB2 2.747 . 3.22 0.36 1.8888e-01 16481 1 1 1 1 31 TRP HB3 2.616 . 3.18 0.36 1.1719e-01 16481 1 1 1 1 31 TRP HD1 7.126 . 7.16 0.34 9.2034e-01 16481 1 1 1 1 31 TRP HE1 11.914 A 10.13 0.53 7.6256e-04 16481 1 1 1 1 31 TRP N 112.61 D 121.87 4.58 4.3194e-02 16481 1 1 1 1 31 TRP NE1 130.95 D 129.48 2.56 5.6582e-01 16481 1 1 1 1 89 ARG C 171.61 D 176.49 2.16 2.3867e-02 16481 1 1 1 1 89 ARG CA 54.41 D 56.95 2.41 2.9191e-01 16481 1 1 1 1 89 ARG CB 31.05 D 30.66 1.77 8.2561e-01 16481 1 1 1 1 89 ARG CG 25.86 . 27.31 1.65 3.7952e-01 16481 1 1 1 1 89 ARG CD 43.56 . 43.1 1.1 6.7581e-01 16481 1 1 1 1 89 ARG H 8.724 D 8.24 0.6 4.1986e-01 16481 1 1 1 1 89 ARG HA 4.338 . 4.27 0.44 8.7718e-01 16481 1 1 1 1 89 ARG HB2 0.212 S 1.79 0.28 1.7433e-08 16481 1 1 1 1 89 ARG HB3 -0.239 A 1.78 0.28 5.5659e-13 16481 1 1 1 1 89 ARG HG2 0.984 . 1.58 0.27 2.7286e-02 16481 1 1 1 1 89 ARG HG3 0.675 S 1.58 0.27 8.0273e-04 16481 1 1 1 1 89 ARG HD2 2.120 S 3.13 0.23 1.1267e-05 16481 1 1 1 1 89 ARG HD3 1.547 S 3.13 0.22 6.2253e-13 16481 1 1 1 1 89 ARG N 124.13 D 120.61 3.9 3.6676e-01 16481 1 1 1 1 118 PRO C 174.76 D 176.7 1.69 2.5100e-01 16481 1 1 1 1 118 PRO CA 61.98 D 63.3 1.64 4.2089e-01 16481 1 1 1 1 118 PRO CB 34.07 D 31.81 1.54 1.4223e-01 16481 1 1 1 1 118 PRO CG 28.80 . 27.14 1.18 1.5949e-01 16481 1 1 1 1 118 PRO CD 49.36 . 50.28 1.04 3.7636e-01 16481 1 1 1 1 118 PRO HA 5.290 . 4.41 0.36 1.4508e-02 16481 1 1 1 1 118 PRO HB2 2.686 . 2.05 0.39 1.0294e-01 16481 1 1 1 1 118 PRO HB3 1.816 . 2.05 0.39 5.4851e-01 16481 1 1 1 1 118 PRO HG2 2.295 . 1.93 0.36 3.1064e-01 16481 1 1 1 1 118 PRO HG3 1.831 . 1.92 0.37 8.0991e-01 16481 1 1 1 1 118 PRO HD2 4.706 A 3.64 0.36 3.0653e-03 16481 1 1 1 1 118 PRO HD3 3.510 . 3.63 0.4 7.6418e-01 16481 1 1 1 1 133 PRO C 176.14 D 176.7 1.69 7.4037e-01 16481 1 1 1 1 133 PRO CA 63.31 D 63.3 1.64 9.9513e-01 16481 1 1 1 1 133 PRO CB 31.69 D 31.81 1.54 9.3789e-01 16481 1 1 1 1 133 PRO CG 24.11 . 27.14 1.18 1.0235e-02 16481 1 1 1 1 133 PRO CD 49.09 . 50.28 1.04 2.5253e-01 16481 1 1 1 1 133 PRO HA 3.066 S 4.41 0.36 1.8896e-04 16481 1 1 1 1 133 PRO HB2 0.827 . 2.05 0.39 1.7133e-03 16481 1 1 1 1 133 PRO HB3 -0.623 A 2.05 0.39 7.1890e-12 16481 1 1 1 1 133 PRO HG2 1.486 . 1.93 0.36 2.1745e-01 16481 1 1 1 1 133 PRO HG3 0.780 . 1.92 0.37 2.0625e-03 16481 1 1 1 1 133 PRO HD2 3.211 . 3.64 0.36 2.3339e-01 16481 1 1 1 1 133 PRO HD3 3.165 . 3.63 0.4 2.4503e-01 16481 1 1 1 1 138 ILE C 174.75 D 175.82 1.95 5.8320e-01 16481 1 1 1 1 138 ILE CA 60.78 D 61.59 2.78 7.7077e-01 16481 1 1 1 1 138 ILE CB 40.42 D 38.58 2.09 3.7865e-01 16481 1 1 1 1 138 ILE CG1 26.38 . 27.65 2.32 5.8409e-01 16481 1 1 1 1 138 ILE CG2 17.22 . 17.36 1.6 9.3027e-01 16481 1 1 1 1 138 ILE CD1 11.24 . 13.41 1.91 2.5590e-01 16481 1 1 1 1 138 ILE H 8.968 D 8.26 0.71 3.1868e-01 16481 1 1 1 1 138 ILE HA 4.497 . 4.2 0.56 5.9586e-01 16481 1 1 1 1 138 ILE HB 1.260 . 1.8 0.31 8.1520e-02 16481 1 1 1 1 138 ILE HG12 1.009 . 1.3 0.4 4.6692e-01 16481 1 1 1 1 138 ILE HG13 -0.083 S 1.24 0.4 9.4133e-04 16481 1 1 1 1 138 ILE HG21 0.255 . 0.8 0.29 6.0202e-02 16481 1 1 1 1 138 ILE HG22 0.255 . 0.8 0.29 6.0202e-02 16481 1 1 1 1 138 ILE HG23 0.255 . 0.8 0.29 6.0202e-02 16481 1 1 1 1 138 ILE HD11 -1.069 A 0.7 0.3 3.7092e-09 16481 1 1 1 1 138 ILE HD12 -1.069 A 0.7 0.3 3.7092e-09 16481 1 1 1 1 138 ILE HD13 -1.069 A 0.7 0.3 3.7092e-09 16481 1 1 1 1 138 ILE N 126.00 D 121.6 4.72 3.5123e-01 16481 1 1 1 1 213 GLU C 181.88 A 176.93 2.11 1.8978e-02 16481 1 1 1 1 213 GLU CA 59.19 D 57.42 2.19 4.1896e-01 16481 1 1 1 1 213 GLU CB 28.88 D 30.07 1.84 5.1780e-01 16481 1 1 1 1 213 GLU CG 37.33 . 36.01 1.51 3.8202e-01 16481 1 1 1 1 213 GLU H 8.687 D 8.34 0.61 5.6946e-01 16481 1 1 1 1 213 GLU HA 4.588 . 4.26 0.43 4.4559e-01 16481 1 1 1 1 213 GLU HB2 2.033 . 2.04 0.22 9.7462e-01 16481 1 1 1 1 213 GLU HB3 1.962 . 2.04 0.23 7.3451e-01 16481 1 1 1 1 213 GLU HG2 2.669 . 2.31 0.21 8.7354e-02 16481 1 1 1 1 213 GLU HG3 2.476 . 2.31 0.21 4.2925e-01 16481 1 1 1 1 213 GLU N 118.99 D 120.68 3.68 6.4606e-01 16481 1 1 1 1 221 PHE C 173.31 D 175.49 2.13 3.0608e-01 16481 1 1 1 1 221 PHE CA 57.46 D 58.25 2.73 7.7229e-01 16481 1 1 1 1 221 PHE CB 37.75 D 39.95 2.04 2.8084e-01 16481 1 1 1 1 221 PHE H 4.819 A 8.42 0.74 1.1376e-06 16481 1 1 1 1 221 PHE HA 4.749 . 4.62 0.58 8.2399e-01 16481 1 1 1 1 221 PHE HB2 3.122 . 2.99 0.37 7.2127e-01 16481 1 1 1 1 221 PHE HB3 1.881 . 2.97 0.38 4.1597e-03 16481 1 1 1 1 221 PHE N 116.08 D 120.69 4.18 2.7008e-01 16481 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 17 TRP CYS 0.15 16481 1 1 1 1 17 TRP TRP 0.15 16481 1 1 1 1 17 TRP ARG 0.12 16481 1 1 1 1 17 TRP GLU 0.12 16481 1 1 1 1 17 TRP HIS 0.09 16481 1 1 1 1 17 TRP LYS 0.08 16481 1 1 1 1 17 TRP MET 0.08 16481 1 1 1 1 17 TRP VAL 0.07 16481 1 1 1 1 17 TRP GLN 0.06 16481 1 1 1 1 17 TRP ILE 0.03 16481 1 1 1 1 31 TRP MET 0.21 16481 1 1 1 1 31 TRP GLN 0.2 16481 1 1 1 1 31 TRP CYS 0.2 16481 1 1 1 1 31 TRP LYS 0.17 16481 1 1 1 1 31 TRP GLU 0.05 16481 1 1 1 1 31 TRP HIS 0.04 16481 1 1 1 1 31 TRP TRP 0.04 16481 1 1 1 1 31 TRP ARG 0.03 16481 1 1 1 1 31 TRP VAL 0.01 16481 1 1 1 1 89 ARG ARG 0.4 16481 1 1 1 1 89 ARG CYS 0.34 16481 1 1 1 1 89 ARG GLY 0.12 16481 1 1 1 1 89 ARG LYS 0.11 16481 1 1 1 1 118 PRO CYS 0.63 16481 1 1 1 1 118 PRO PRO 0.36 16481 1 1 1 1 133 PRO CYS 0.66 16481 1 1 1 1 133 PRO PRO 0.29 16481 1 1 1 1 133 PRO GLY 0.02 16481 1 1 1 1 138 ILE ILE 0.66 16481 1 1 1 1 138 ILE CYS 0.33 16481 1 1 1 1 213 GLU CYS 0.35 16481 1 1 1 1 213 GLU ILE 0.32 16481 1 1 1 1 213 GLU GLU 0.27 16481 1 1 1 1 213 GLU LYS 0.03 16481 1 1 1 1 221 PHE CYS 0.25 16481 1 1 1 1 221 PHE TYR 0.23 16481 1 1 1 1 221 PHE PHE 0.15 16481 1 1 1 1 221 PHE GLU 0.15 16481 1 1 1 1 221 PHE ILE 0.09 16481 1 1 1 1 221 PHE ASN 0.03 16481 1 1 1 1 221 PHE MET 0.02 16481 1 1 1 1 221 PHE ASP 0.02 16481 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16481 _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 16481 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16481 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16481 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16481 _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_