data_AVS_bmrb_pdb_report_6766 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6766 _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 6766 1 1 1 1 54 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6766 1 1 1 1 75 ASN Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 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 6766 1 1 1 1 54 TRP C 172.150 . 176.1 1.89 3.6623e-02 6766 1 1 1 1 54 TRP CA 56.475 . 57.71 2.65 6.4119e-01 6766 1 1 1 1 54 TRP CB 32.755 . 30.16 2.19 2.3604e-01 6766 1 1 1 1 54 TRP CD1 127.8 . 126.16 1.76 3.5143e-01 6766 1 1 1 1 54 TRP CZ2 109.531 M 114.19 1.09 1.9173e-05 6766 1 1 1 1 54 TRP CZ3 120.530 . 121.57 1.76 5.5458e-01 6766 1 1 1 1 54 TRP CH2 118.351 M 123.75 1.34 5.5990e-05 6766 1 1 1 1 54 TRP H 9.333 . 8.35 0.84 2.4191e-01 6766 1 1 1 1 54 TRP HA 4.823 . 4.74 0.55 8.8005e-01 6766 1 1 1 1 54 TRP HB2 3.102 . 3.22 0.36 7.4308e-01 6766 1 1 1 1 54 TRP HB3 3.195 . 3.18 0.36 9.6676e-01 6766 1 1 1 1 54 TRP HD1 6.926 . 7.16 0.34 4.9130e-01 6766 1 1 1 1 54 TRP HE1 9.778 . 10.13 0.53 5.0659e-01 6766 1 1 1 1 54 TRP HZ2 7.050 . 7.14 0.89 9.1945e-01 6766 1 1 1 1 54 TRP HZ3 6.376 . 6.68 1.02 7.6567e-01 6766 1 1 1 1 54 TRP HH2 6.79 . 6.82 0.94 9.7454e-01 6766 1 1 1 1 54 TRP N 124.329 . 121.87 4.58 5.9134e-01 6766 1 1 1 1 54 TRP NE1 128.248 . 129.48 2.56 6.3034e-01 6766 1 1 1 1 75 ASN C 174.40 . 175.16 1.76 6.6587e-01 6766 1 1 1 1 75 ASN CA 53.282 . 53.43 1.94 9.3919e-01 6766 1 1 1 1 75 ASN CB 38.380 . 38.66 1.78 8.7501e-01 6766 1 1 1 1 75 ASN H 9.203 . 8.37 0.65 2.0000e-01 6766 1 1 1 1 75 ASN HA 4.648 . 4.7 0.39 8.9393e-01 6766 1 1 1 1 75 ASN HB2 2.359 . 2.8 0.34 1.9461e-01 6766 1 1 1 1 75 ASN HB3 2.760 . 2.78 0.34 9.5309e-01 6766 1 1 1 1 75 ASN HD21 9.387 M 7.27 0.52 4.6781e-05 6766 1 1 1 1 75 ASN HD22 7.127 . 7.2 0.52 8.8836e-01 6766 1 1 1 1 75 ASN N 121.638 . 119.13 4.42 5.7043e-01 6766 1 1 1 1 75 ASN ND2 121.832 S 112.83 2.6 5.3556e-04 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 6766 1 1 1 1 54 TRP CYS 0.99 6766 1 1 1 1 75 ASN ASN 0.45 6766 1 1 1 1 75 ASN CYS 0.18 6766 1 1 1 1 75 ASN ASP 0.14 6766 1 1 1 1 75 ASN TYR 0.08 6766 1 1 1 1 75 ASN PHE 0.06 6766 1 1 1 1 75 ASN LEU 0.02 6766 1 1 1 1 75 ASN GLU 0.02 6766 1 1 1 1 75 ASN MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6766 _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 6766 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 6766 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6766 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6766 _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_