data_AVS_bmrb_pdb_report_4777 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4777 _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 4777 1 1 1 1 17 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4777 1 1 1 1 28 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 4777 1 1 1 1 28 PRO . . . . . . "HD3 > HG2" 0.9928 4777 1 1 1 1 28 PRO . . . . . . "HD2 > HG3" 0.9949 4777 1 1 1 1 28 PRO . . . . . . "HD3 > HG3" 0.9953 4777 1 1 1 1 30 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4777 1 1 1 1 36 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4777 1 1 1 1 50 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4777 1 1 1 1 65 PHE Anomalous Consistent Consistent Anomalous Anomalous Consistent . . 4777 1 1 1 1 66 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4777 1 1 1 1 69 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB3" 0.9996 4777 1 1 1 1 69 PRO . . . . . . "HD3 > HG2" 0.9928 4777 1 1 1 1 73 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4777 1 1 1 1 76 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 4777 1 1 1 1 17 CYS C 176.6 . 174.78 1.99 3.6042e-01 4777 1 1 1 1 17 CYS CA 57.8 . 57.43 3.41 9.1360e-01 4777 1 1 1 1 17 CYS CB 38.6 . 34.15 6.77 5.1098e-01 4777 1 1 1 1 17 CYS H 9.94 . 8.42 0.66 2.1277e-02 4777 1 1 1 1 17 CYS HA 6.78 M 4.73 0.57 3.2254e-04 4777 1 1 1 1 17 CYS HB2 3.65 . 2.95 0.43 1.0354e-01 4777 1 1 1 1 17 CYS HB3 9.24 M 2.98 0.45 5.4230e-44 4777 1 1 1 1 17 CYS N 112.5 . 119.95 4.79 1.1987e-01 4777 1 1 1 1 28 PRO CA 60.7 . 63.3 1.64 1.1288e-01 4777 1 1 1 1 28 PRO CB 30.7 . 31.81 1.54 4.7105e-01 4777 1 1 1 1 28 PRO CG 25.2 . 27.14 1.18 1.0016e-01 4777 1 1 1 1 28 PRO CD 47.0 . 50.28 1.04 1.6113e-03 4777 1 1 1 1 28 PRO HA 4.23 . 4.41 0.36 6.1707e-01 4777 1 1 1 1 28 PRO HB2 1.06 . 2.05 0.39 1.1134e-02 4777 1 1 1 1 28 PRO HB3 0.79 . 2.05 0.39 1.2346e-03 4777 1 1 1 1 28 PRO HG2 -0.04 S 1.93 0.36 4.4443e-08 4777 1 1 1 1 28 PRO HG3 -0.69 S 1.92 0.37 1.7378e-12 4777 1 1 1 1 28 PRO HD2 -2.19 M 3.64 0.36 5.5194e-59 4777 1 1 1 1 28 PRO HD3 -0.76 M 3.63 0.4 5.0406e-28 4777 1 1 1 1 30 LEU C 176.0 . 176.97 2.09 6.4257e-01 4777 1 1 1 1 30 LEU CA 53.0 . 55.65 2.21 2.3049e-01 4777 1 1 1 1 30 LEU CB 43.6 . 42.37 1.86 5.0843e-01 4777 1 1 1 1 30 LEU CG 26.4 . 26.77 1.25 7.6723e-01 4777 1 1 1 1 30 LEU CD1 23.9 . 24.73 1.71 6.2741e-01 4777 1 1 1 1 30 LEU CD2 18.5 . 24.1 1.78 1.6548e-03 4777 1 1 1 1 30 LEU H 9.90 . 8.22 0.65 9.7488e-03 4777 1 1 1 1 30 LEU HA 4.51 . 4.32 0.47 6.8602e-01 4777 1 1 1 1 30 LEU HB2 2.22 . 1.63 0.34 8.2689e-02 4777 1 1 1 1 30 LEU HB3 1.51 . 1.57 0.36 8.6763e-01 4777 1 1 1 1 30 LEU HG 4.25 M 1.54 0.33 2.1731e-16 4777 1 1 1 1 30 LEU HD1 -0.70 S 0.77 0.27 5.1967e-08 4777 1 1 1 1 30 LEU HD2 -1.07 S 0.76 0.28 6.3307e-11 4777 1 1 1 1 30 LEU N 119.4 . 121.98 4.07 5.2614e-01 4777 1 1 1 1 36 ARG C 175.4 . 176.49 2.16 6.1382e-01 4777 1 1 1 1 36 ARG CA 55.6 . 56.95 2.41 5.7537e-01 4777 1 1 1 1 36 ARG CB 32.1 . 30.66 1.77 4.1590e-01 4777 1 1 1 1 36 ARG CG 26.2 . 27.31 1.65 5.0112e-01 4777 1 1 1 1 36 ARG CD 44.2 . 43.1 1.1 3.1731e-01 4777 1 1 1 1 36 ARG H 8.24 . 8.24 0.6 1.0000e+00 4777 1 1 1 1 36 ARG HA 4.22 . 4.27 0.44 9.0953e-01 4777 1 1 1 1 36 ARG HB2 1.99 . 1.79 0.28 4.7505e-01 4777 1 1 1 1 36 ARG HB3 1.94 . 1.78 0.28 5.6771e-01 4777 1 1 1 1 36 ARG HG2 1.95 . 1.58 0.27 1.7057e-01 4777 1 1 1 1 36 ARG HG3 1.76 . 1.58 0.27 5.0499e-01 4777 1 1 1 1 36 ARG HD2 2.99 . 3.13 0.23 5.4273e-01 4777 1 1 1 1 36 ARG HD3 3.12 . 3.13 0.22 9.6375e-01 4777 1 1 1 1 36 ARG HE 8.74 . 7.32 0.52 6.3187e-03 4777 1 1 1 1 36 ARG HH21 5.73 . 6.72 0.32 1.9764e-03 4777 1 1 1 1 36 ARG HH22 5.73 . 6.72 0.33 2.6998e-03 4777 1 1 1 1 36 ARG N 124.8 . 120.61 3.9 2.8266e-01 4777 1 1 1 1 36 ARG NE 88.4 . 89.8 12.83 9.1311e-01 4777 1 1 1 1 36 ARG NH2 66.2 M 75.84 11.44 3.9942e-01 4777 1 1 1 1 50 MET C 178.3 . 176.3 2.13 3.4775e-01 4777 1 1 1 1 50 MET CA 57.8 . 56.16 2.34 4.8339e-01 4777 1 1 1 1 50 MET CB 30.7 . 32.9 2.23 3.2386e-01 4777 1 1 1 1 50 MET CG 33.3 . 32.07 1.45 3.9628e-01 4777 1 1 1 1 50 MET CE 19.4 . 17.21 3.42 5.2194e-01 4777 1 1 1 1 50 MET H 8.08 . 8.26 0.6 7.6418e-01 4777 1 1 1 1 50 MET HA 4.71 . 4.39 0.46 4.8665e-01 4777 1 1 1 1 50 MET HB2 2.60 . 2.03 0.38 1.3361e-01 4777 1 1 1 1 50 MET HB3 2.50 . 2.01 0.36 1.7348e-01 4777 1 1 1 1 50 MET HG2 2.80 . 2.44 0.36 3.1731e-01 4777 1 1 1 1 50 MET HG3 2.66 . 2.41 0.4 5.3197e-01 4777 1 1 1 1 50 MET HE 3.93 M 1.86 0.47 1.0615e-05 4777 1 1 1 1 50 MET N 119.3 . 120.1 3.88 8.3665e-01 4777 1 1 1 1 65 PHE C 176.3 . 175.49 2.13 7.0374e-01 4777 1 1 1 1 65 PHE CA 60.7 . 58.25 2.73 3.6949e-01 4777 1 1 1 1 65 PHE CB 41.5 . 39.95 2.04 4.4737e-01 4777 1 1 1 1 65 PHE CD1 133.9 . 131.38 1.38 6.7837e-02 4777 1 1 1 1 65 PHE CD2 133.9 . 131.33 1.48 8.2478e-02 4777 1 1 1 1 65 PHE CE1 134.5 M 130.48 1.29 1.8315e-03 4777 1 1 1 1 65 PHE CE2 134.5 M 130.6 0.97 5.8046e-05 4777 1 1 1 1 65 PHE H 8.66 . 8.42 0.74 7.4569e-01 4777 1 1 1 1 65 PHE HA 5.14 . 4.62 0.58 3.6996e-01 4777 1 1 1 1 65 PHE HB2 4.56 M 2.99 0.37 2.2031e-05 4777 1 1 1 1 65 PHE HB3 3.46 . 2.97 0.38 1.9723e-01 4777 1 1 1 1 65 PHE HD1 8.02 M 6.91 0.82 1.7585e-01 4777 1 1 1 1 65 PHE HD2 8.02 . 6.89 0.86 1.8886e-01 4777 1 1 1 1 65 PHE HE1 11.64 M 6.95 0.82 1.0683e-08 4777 1 1 1 1 65 PHE HE2 11.64 M 6.94 0.86 4.6260e-08 4777 1 1 1 1 65 PHE HZ 16.51 M 6.92 0.8 4.1319e-33 4777 1 1 1 1 65 PHE N 119.0 . 120.69 4.18 6.8599e-01 4777 1 1 1 1 66 LEU C 177.2 . 176.97 2.09 9.1237e-01 4777 1 1 1 1 66 LEU CA 55.1 . 55.65 2.21 8.0346e-01 4777 1 1 1 1 66 LEU CB 40.0 . 42.37 1.86 2.0259e-01 4777 1 1 1 1 66 LEU CG 25.0 . 26.77 1.25 1.5678e-01 4777 1 1 1 1 66 LEU CD1 24.1 . 24.73 1.71 7.1256e-01 4777 1 1 1 1 66 LEU CD2 20.0 . 24.1 1.78 2.1258e-02 4777 1 1 1 1 66 LEU H 8.61 . 8.22 0.65 5.4851e-01 4777 1 1 1 1 66 LEU HA 3.58 . 4.32 0.47 1.1538e-01 4777 1 1 1 1 66 LEU HB2 1.27 . 1.63 0.34 2.8968e-01 4777 1 1 1 1 66 LEU HB3 0.38 S 1.57 0.36 9.4788e-04 4777 1 1 1 1 66 LEU HG 1.06 . 1.54 0.33 1.4579e-01 4777 1 1 1 1 66 LEU HD1 -0.77 S 0.77 0.27 1.1723e-08 4777 1 1 1 1 66 LEU HD2 -2.18 M 0.76 0.28 8.6380e-26 4777 1 1 1 1 66 LEU N 111.1 . 121.98 4.07 7.5127e-03 4777 1 1 1 1 69 PRO C 178.0 . 176.7 1.69 4.4176e-01 4777 1 1 1 1 69 PRO CA 67.8 . 63.3 1.64 6.0714e-03 4777 1 1 1 1 69 PRO CB 34.3 . 31.81 1.54 1.0590e-01 4777 1 1 1 1 69 PRO CG 28.0 . 27.14 1.18 4.6612e-01 4777 1 1 1 1 69 PRO CD 49.2 . 50.28 1.04 2.9906e-01 4777 1 1 1 1 69 PRO HA 5.94 S 4.41 0.36 2.1377e-05 4777 1 1 1 1 69 PRO HB2 5.01 M 2.05 0.39 3.2054e-14 4777 1 1 1 1 69 PRO HB3 6.10 M 2.05 0.39 2.9134e-25 4777 1 1 1 1 69 PRO HG2 4.27 S 1.93 0.36 8.0320e-11 4777 1 1 1 1 69 PRO HG3 3.67 S 1.92 0.37 2.2482e-06 4777 1 1 1 1 69 PRO HD2 4.51 . 3.64 0.36 1.5663e-02 4777 1 1 1 1 69 PRO HD3 4.21 . 3.63 0.4 1.4706e-01 4777 1 1 1 1 73 VAL C 174.1 . 175.69 2.03 4.3348e-01 4777 1 1 1 1 73 VAL CA 60.7 . 62.48 3.04 5.5819e-01 4777 1 1 1 1 73 VAL CB 31.9 . 32.66 1.91 6.9070e-01 4777 1 1 1 1 73 VAL CG1 22.2 . 21.38 1.53 5.9199e-01 4777 1 1 1 1 73 VAL CG2 21.4 . 21.31 1.76 9.5922e-01 4777 1 1 1 1 73 VAL H 9.52 . 8.29 0.71 8.3203e-02 4777 1 1 1 1 73 VAL HA 4.95 . 4.16 0.57 1.6576e-01 4777 1 1 1 1 73 VAL HB 3.72 M 1.99 0.33 1.5848e-07 4777 1 1 1 1 73 VAL HG1 1.52 . 0.84 0.27 1.1785e-02 4777 1 1 1 1 73 VAL HG2 1.99 S 0.83 0.29 6.3342e-05 4777 1 1 1 1 73 VAL N 122.4 . 121.02 4.96 7.8084e-01 4777 1 1 1 1 76 THR C 173.7 . 174.6 1.8 6.1707e-01 4777 1 1 1 1 76 THR CA 61.6 . 62.15 2.72 8.3976e-01 4777 1 1 1 1 76 THR CB 69.8 . 69.64 1.7 9.2502e-01 4777 1 1 1 1 76 THR CG2 20.6 . 21.44 1.39 5.4563e-01 4777 1 1 1 1 76 THR H 8.92 . 8.27 0.62 2.9446e-01 4777 1 1 1 1 76 THR HA 4.98 . 4.48 0.5 3.1731e-01 4777 1 1 1 1 76 THR HB 5.99 M 4.17 0.37 8.7024e-07 4777 1 1 1 1 76 THR HG1 7.97 . 4.4 1.92 6.2974e-02 4777 1 1 1 1 76 THR HG2 3.35 S 1.16 0.28 5.2227e-15 4777 1 1 1 1 76 THR N 114.2 . 115.7 5.05 7.6644e-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 4777 1 1 1 1 17 CYS TYR 0.27 4777 1 1 1 1 17 CYS CYS 0.22 4777 1 1 1 1 17 CYS PHE 0.22 4777 1 1 1 1 17 CYS ILE 0.11 4777 1 1 1 1 17 CYS GLU 0.06 4777 1 1 1 1 17 CYS ASP 0.03 4777 1 1 1 1 17 CYS LEU 0.02 4777 1 1 1 1 17 CYS ASN 0.02 4777 1 1 1 1 28 PRO CYS 0.69 4777 1 1 1 1 28 PRO GLY 0.29 4777 1 1 1 1 30 LEU ALA 0.66 4777 1 1 1 1 30 LEU CYS 0.15 4777 1 1 1 1 30 LEU GLY 0.15 4777 1 1 1 1 30 LEU LEU 0.02 4777 1 1 1 1 36 ARG CYS 0.4 4777 1 1 1 1 36 ARG ARG 0.32 4777 1 1 1 1 36 ARG GLY 0.21 4777 1 1 1 1 36 ARG LYS 0.05 4777 1 1 1 1 50 MET CYS 0.57 4777 1 1 1 1 50 MET MET 0.36 4777 1 1 1 1 50 MET ALA 0.04 4777 1 1 1 1 50 MET ILE 0.01 4777 1 1 1 1 65 PHE CYS 0.96 4777 1 1 1 1 65 PHE GLY 0.01 4777 1 1 1 1 65 PHE PHE 0.01 4777 1 1 1 1 66 LEU CYS 0.45 4777 1 1 1 1 66 LEU ALA 0.45 4777 1 1 1 1 66 LEU LEU 0.08 4777 1 1 1 1 69 PRO CYS 0.67 4777 1 1 1 1 69 PRO PRO 0.24 4777 1 1 1 1 69 PRO GLY 0.08 4777 1 1 1 1 73 VAL VAL 0.61 4777 1 1 1 1 73 VAL CYS 0.38 4777 1 1 1 1 76 THR THR 0.93 4777 1 1 1 1 76 THR CYS 0.06 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4777 _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 4777 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 4777 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4777 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4777 _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_