data_AVS_bmrb_pdb_report_10128 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10128 _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 10128 1 1 1 1 36 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 10128 1 1 1 1 74 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10128 1 1 1 1 78 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10128 1 1 1 1 111 ASN 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 10128 1 1 1 1 36 TRP C 172.505 . 176.1 1.89 5.7156e-02 10128 1 1 1 1 36 TRP CA 57.606 . 57.71 2.65 9.6870e-01 10128 1 1 1 1 36 TRP CB 31.550 . 30.16 2.19 5.2562e-01 10128 1 1 1 1 36 TRP CD1 125.495 . 126.16 1.76 7.0555e-01 10128 1 1 1 1 36 TRP CE3 121.270 . 120.38 1.5 5.5296e-01 10128 1 1 1 1 36 TRP CZ2 113.405 . 114.19 1.09 4.7141e-01 10128 1 1 1 1 36 TRP CZ3 120.791 . 121.57 1.76 6.5804e-01 10128 1 1 1 1 36 TRP CH2 124.454 . 123.75 1.34 5.9932e-01 10128 1 1 1 1 36 TRP H 7.809 . 8.35 0.84 5.1954e-01 10128 1 1 1 1 36 TRP HA 4.901 . 4.74 0.55 7.6973e-01 10128 1 1 1 1 36 TRP HB2 3.537 . 3.22 0.36 3.7856e-01 10128 1 1 1 1 36 TRP HB3 2.906 . 3.18 0.36 4.4659e-01 10128 1 1 1 1 36 TRP HD1 6.541 . 7.16 0.34 6.8670e-02 10128 1 1 1 1 36 TRP HE1 5.213 M 10.13 0.53 1.7373e-20 10128 1 1 1 1 36 TRP HE3 6.908 . 7.17 1.03 7.9921e-01 10128 1 1 1 1 36 TRP HZ2 6.693 . 7.14 0.89 6.1549e-01 10128 1 1 1 1 36 TRP HH2 6.805 . 6.82 0.94 9.8727e-01 10128 1 1 1 1 36 TRP N 117.377 . 121.87 4.58 3.2659e-01 10128 1 1 1 1 36 TRP NE1 122.711 . 129.48 2.56 8.1899e-03 10128 1 1 1 1 74 THR C 175.690 . 174.6 1.8 5.4481e-01 10128 1 1 1 1 74 THR CA 62.346 . 62.15 2.72 9.4256e-01 10128 1 1 1 1 74 THR CB 71.508 . 69.64 1.7 2.7185e-01 10128 1 1 1 1 74 THR CG2 21.420 . 21.44 1.39 9.8852e-01 10128 1 1 1 1 74 THR H 11.447 M 8.27 0.62 2.9881e-07 10128 1 1 1 1 74 THR HA 4.611 . 4.48 0.5 7.9332e-01 10128 1 1 1 1 74 THR HB 4.256 . 4.17 0.37 8.1620e-01 10128 1 1 1 1 74 THR HG2 1.257 . 1.16 0.28 7.2902e-01 10128 1 1 1 1 74 THR N 116.602 . 115.7 5.05 8.5824e-01 10128 1 1 1 1 78 GLU C 175.181 . 176.93 2.11 4.0716e-01 10128 1 1 1 1 78 GLU CA 53.315 . 57.42 2.19 6.0872e-02 10128 1 1 1 1 78 GLU CB 32.206 . 30.07 1.84 2.4569e-01 10128 1 1 1 1 78 GLU CG 32.676 . 36.01 1.51 2.7248e-02 10128 1 1 1 1 78 GLU H 7.986 . 8.34 0.61 5.6169e-01 10128 1 1 1 1 78 GLU HA 4.552 . 4.26 0.43 4.9709e-01 10128 1 1 1 1 78 GLU HB2 -1.296 M 2.04 0.22 6.1564e-52 10128 1 1 1 1 78 GLU HB3 0.730 S 2.04 0.23 1.2290e-08 10128 1 1 1 1 78 GLU HG2 1.605 S 2.31 0.21 7.8752e-04 10128 1 1 1 1 78 GLU HG3 1.388 S 2.31 0.21 1.1310e-05 10128 1 1 1 1 78 GLU N 119.125 . 120.68 3.68 6.7262e-01 10128 1 1 1 1 111 ASN C 175.806 . 175.16 1.76 7.1358e-01 10128 1 1 1 1 111 ASN CA 52.204 . 53.43 1.94 5.2741e-01 10128 1 1 1 1 111 ASN CB 43.048 . 38.66 1.78 1.3695e-02 10128 1 1 1 1 111 ASN H 8.440 . 8.37 0.65 9.1424e-01 10128 1 1 1 1 111 ASN HA 6.343 M 4.7 0.39 2.5220e-05 10128 1 1 1 1 111 ASN HB2 2.535 . 2.8 0.34 4.3574e-01 10128 1 1 1 1 111 ASN HB3 2.395 . 2.78 0.34 2.5749e-01 10128 1 1 1 1 111 ASN HD21 7.041 . 7.27 0.52 6.5966e-01 10128 1 1 1 1 111 ASN HD22 6.768 . 7.2 0.52 4.0610e-01 10128 1 1 1 1 111 ASN N 120.469 . 119.13 4.42 7.6193e-01 10128 1 1 1 1 111 ASN ND2 110.573 . 112.83 2.6 3.8535e-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 10128 1 1 1 1 36 TRP TRP 0.99 10128 1 1 1 1 74 THR THR 0.99 10128 1 1 1 1 78 GLU MET 0.78 10128 1 1 1 1 78 GLU GLN 0.14 10128 1 1 1 1 78 GLU LYS 0.04 10128 1 1 1 1 78 GLU GLU 0.02 10128 1 1 1 1 111 ASN LEU 0.31 10128 1 1 1 1 111 ASN ASP 0.23 10128 1 1 1 1 111 ASN ARG 0.16 10128 1 1 1 1 111 ASN GLY 0.12 10128 1 1 1 1 111 ASN LYS 0.05 10128 1 1 1 1 111 ASN ASN 0.04 10128 1 1 1 1 111 ASN PHE 0.03 10128 1 1 1 1 111 ASN TYR 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10128 _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 10128 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 10128 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10128 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10128 _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_