data_AVS_bmrb_pdb_report_10035 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10035 _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 10035 1 1 1 1 20 MET Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 10035 1 1 1 1 36 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10035 1 1 1 1 37 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10035 1 1 1 1 56 TRP Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 10035 1 1 1 1 86 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 1.0000 10035 1 1 1 1 123 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 10035 1 1 1 1 123 ARG . . . . . . "HD2 > HB3" 0.9951 10035 1 1 1 1 123 ARG . . . . . . "HD3 > HB3" 0.9958 10035 1 1 1 1 123 ARG . . . . . . "HD2 > HG2" 0.9976 10035 1 1 1 1 123 ARG . . . . . . "HD2 > HG3" 0.9983 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 10035 1 1 1 1 20 MET C 175.041 . 176.3 2.13 5.5447e-01 10035 1 1 1 1 20 MET CA 62.560 M 56.16 2.34 6.2372e-03 10035 1 1 1 1 20 MET CB 30.803 . 32.9 2.23 3.4703e-01 10035 1 1 1 1 20 MET CG 33.366 . 32.07 1.45 3.7143e-01 10035 1 1 1 1 20 MET CE 19.107 . 17.21 3.42 5.7911e-01 10035 1 1 1 1 20 MET H 8.333 . 8.26 0.6 9.0316e-01 10035 1 1 1 1 20 MET HA 3.262 . 4.39 0.46 1.4200e-02 10035 1 1 1 1 20 MET HB2 0.158 S 2.03 0.38 8.3795e-07 10035 1 1 1 1 20 MET HB3 1.744 . 2.01 0.36 4.5997e-01 10035 1 1 1 1 20 MET HG2 2.079 . 2.44 0.36 3.1597e-01 10035 1 1 1 1 20 MET HG3 2.491 . 2.41 0.4 8.3953e-01 10035 1 1 1 1 20 MET HE 1.810 . 1.86 0.47 9.1528e-01 10035 1 1 1 1 20 MET N 120.938 . 120.1 3.88 8.2900e-01 10035 1 1 1 1 36 ASP C 178.538 . 176.41 1.77 2.2926e-01 10035 1 1 1 1 36 ASP CA 51.492 . 54.52 2.1 1.4933e-01 10035 1 1 1 1 36 ASP CB 43.404 . 40.7 1.67 1.0541e-01 10035 1 1 1 1 36 ASP H 7.573 . 8.33 0.57 1.8415e-01 10035 1 1 1 1 36 ASP HA 5.066 . 4.61 0.31 1.4130e-01 10035 1 1 1 1 36 ASP HB2 0.811 M 2.74 0.29 2.8968e-11 10035 1 1 1 1 36 ASP HB3 3.323 . 2.7 0.29 3.1692e-02 10035 1 1 1 1 36 ASP N 114.741 . 120.73 4.2 1.5388e-01 10035 1 1 1 1 37 ASP C 174.059 . 176.41 1.77 1.8410e-01 10035 1 1 1 1 37 ASP CA 52.477 . 54.52 2.1 3.3062e-01 10035 1 1 1 1 37 ASP CB 38.331 . 40.7 1.67 1.5603e-01 10035 1 1 1 1 37 ASP H 5.410 M 8.33 0.57 3.0102e-07 10035 1 1 1 1 37 ASP HA 5.244 . 4.61 0.31 4.0839e-02 10035 1 1 1 1 37 ASP HB2 2.868 . 2.74 0.29 6.5894e-01 10035 1 1 1 1 37 ASP HB3 3.873 S 2.7 0.29 5.2362e-05 10035 1 1 1 1 37 ASP N 117.952 . 120.73 4.2 5.0834e-01 10035 1 1 1 1 56 TRP C 176.644 . 176.1 1.89 7.7348e-01 10035 1 1 1 1 56 TRP CA 58.646 . 57.71 2.65 7.2393e-01 10035 1 1 1 1 56 TRP CB 32.151 . 30.16 2.19 3.6328e-01 10035 1 1 1 1 56 TRP CD1 127.264 . 126.16 1.76 5.3048e-01 10035 1 1 1 1 56 TRP CE3 121.074 . 120.38 1.5 6.4360e-01 10035 1 1 1 1 56 TRP CZ2 118.091 S 114.19 1.09 3.4504e-04 10035 1 1 1 1 56 TRP CZ3 122.124 . 121.57 1.76 7.5293e-01 10035 1 1 1 1 56 TRP CH2 125.549 . 123.75 1.34 1.7942e-01 10035 1 1 1 1 56 TRP H 9.677 . 8.35 0.84 1.1416e-01 10035 1 1 1 1 56 TRP HA 5.371 . 4.74 0.55 2.5127e-01 10035 1 1 1 1 56 TRP HB2 3.401 . 3.22 0.36 6.1512e-01 10035 1 1 1 1 56 TRP HB3 3.595 . 3.18 0.36 2.4900e-01 10035 1 1 1 1 56 TRP HD1 7.133 . 7.16 0.34 9.3671e-01 10035 1 1 1 1 56 TRP HE1 10.064 . 10.13 0.53 9.0090e-01 10035 1 1 1 1 56 TRP HE3 8.303 . 7.17 1.03 2.7133e-01 10035 1 1 1 1 56 TRP HZ2 8.766 M 7.14 0.89 6.7705e-02 10035 1 1 1 1 56 TRP HZ3 6.950 . 6.68 1.02 7.9124e-01 10035 1 1 1 1 56 TRP HH2 7.661 . 6.82 0.94 3.7096e-01 10035 1 1 1 1 56 TRP N 121.589 . 121.87 4.58 9.5108e-01 10035 1 1 1 1 56 TRP NE1 130.061 . 129.48 2.56 8.2046e-01 10035 1 1 1 1 86 TYR C 175.867 . 175.39 1.89 8.0075e-01 10035 1 1 1 1 86 TYR CA 55.703 . 58.02 2.64 3.8013e-01 10035 1 1 1 1 86 TYR CB 36.914 . 39.16 2.23 3.1385e-01 10035 1 1 1 1 86 TYR CD1 132.494 . 132.54 1.35 9.7282e-01 10035 1 1 1 1 86 TYR CD2 132.494 . 132.26 1.99 9.0639e-01 10035 1 1 1 1 86 TYR CE1 116.997 . 117.81 2.09 6.9728e-01 10035 1 1 1 1 86 TYR CE2 116.997 . 117.91 2.6 7.2547e-01 10035 1 1 1 1 86 TYR H 2.575 M 8.37 0.75 1.1040e-14 10035 1 1 1 1 86 TYR HA 4.680 . 4.63 0.56 9.2886e-01 10035 1 1 1 1 86 TYR HB2 -0.168 M 2.91 0.37 8.8769e-17 10035 1 1 1 1 86 TYR HB3 2.574 . 2.91 0.37 3.6382e-01 10035 1 1 1 1 86 TYR HD1 6.540 . 6.87 0.65 6.1167e-01 10035 1 1 1 1 86 TYR HD2 6.540 . 6.86 0.68 6.3793e-01 10035 1 1 1 1 86 TYR HE1 6.224 . 6.64 0.58 4.7323e-01 10035 1 1 1 1 86 TYR HE2 6.224 . 6.63 0.61 5.0568e-01 10035 1 1 1 1 86 TYR N 114.094 . 120.79 4.69 1.5337e-01 10035 1 1 1 1 123 ARG C 173.269 . 176.49 2.16 1.3591e-01 10035 1 1 1 1 123 ARG CA 54.959 . 56.95 2.41 4.0872e-01 10035 1 1 1 1 123 ARG CB 31.522 . 30.66 1.77 6.2625e-01 10035 1 1 1 1 123 ARG CG 28.597 . 27.31 1.65 4.3539e-01 10035 1 1 1 1 123 ARG CD 41.967 . 43.1 1.1 3.0301e-01 10035 1 1 1 1 123 ARG H 8.777 . 8.24 0.6 3.7079e-01 10035 1 1 1 1 123 ARG HA 4.736 . 4.27 0.44 2.8956e-01 10035 1 1 1 1 123 ARG HB2 0.521 S 1.79 0.28 5.8388e-06 10035 1 1 1 1 123 ARG HB3 1.590 . 1.78 0.28 4.9741e-01 10035 1 1 1 1 123 ARG HG2 0.931 . 1.58 0.27 1.6230e-02 10035 1 1 1 1 123 ARG HG3 1.014 . 1.58 0.27 3.6056e-02 10035 1 1 1 1 123 ARG HD2 0.351 M 3.13 0.23 1.3051e-33 10035 1 1 1 1 123 ARG HD3 1.565 S 3.13 0.22 1.1302e-12 10035 1 1 1 1 123 ARG HE 6.128 . 7.32 0.52 2.1888e-02 10035 1 1 1 1 123 ARG N 126.453 . 120.61 3.9 1.3408e-01 10035 1 1 1 1 123 ARG NE 83.236 . 89.8 12.83 6.0892e-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 10035 1 1 1 1 20 MET CYS 0.75 10035 1 1 1 1 20 MET ILE 0.12 10035 1 1 1 1 20 MET MET 0.11 10035 1 1 1 1 36 ASP GLY 0.27 10035 1 1 1 1 36 ASP LEU 0.23 10035 1 1 1 1 36 ASP ASP 0.15 10035 1 1 1 1 36 ASP CYS 0.13 10035 1 1 1 1 36 ASP ARG 0.11 10035 1 1 1 1 36 ASP ASN 0.02 10035 1 1 1 1 36 ASP LYS 0.02 10035 1 1 1 1 36 ASP PHE 0.01 10035 1 1 1 1 36 ASP TYR 0.01 10035 1 1 1 1 37 ASP ASN 0.52 10035 1 1 1 1 37 ASP CYS 0.17 10035 1 1 1 1 37 ASP ASP 0.13 10035 1 1 1 1 37 ASP TYR 0.06 10035 1 1 1 1 37 ASP PHE 0.04 10035 1 1 1 1 37 ASP LEU 0.02 10035 1 1 1 1 37 ASP GLU 0.01 10035 1 1 1 1 56 TRP CYS 0.92 10035 1 1 1 1 56 TRP HIS 0.06 10035 1 1 1 1 56 TRP TRP 0.01 10035 1 1 1 1 86 TYR TYR 0.5 10035 1 1 1 1 86 TYR CYS 0.47 10035 1 1 1 1 86 TYR HIS 0.01 10035 1 1 1 1 123 ARG LYS 0.39 10035 1 1 1 1 123 ARG CYS 0.31 10035 1 1 1 1 123 ARG ARG 0.28 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10035 _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 10035 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 10035 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10035 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10035 _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_