data_AVS_bmrb_pdb_report_6797 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6797 _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 6797 1 1 1 1 53 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6797 1 1 1 1 95 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6797 1 1 1 1 107 ASN Anomalous Consistent Consistent Consistent Anomalous 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 6797 1 1 1 1 53 TRP C 173.385 . 176.1 1.89 1.5086e-01 6797 1 1 1 1 53 TRP CA 53.675 . 57.71 2.65 1.2785e-01 6797 1 1 1 1 53 TRP CB 31.878 . 30.16 2.19 4.3276e-01 6797 1 1 1 1 53 TRP CD1 124.04 . 126.16 1.76 2.2838e-01 6797 1 1 1 1 53 TRP CE3 116.071 M 120.38 1.5 4.0702e-03 6797 1 1 1 1 53 TRP CZ2 110.212 M 114.19 1.09 2.6271e-04 6797 1 1 1 1 53 TRP CZ3 121.228 . 121.57 1.76 8.4593e-01 6797 1 1 1 1 53 TRP CH2 120.056 . 123.75 1.34 5.8385e-03 6797 1 1 1 1 53 TRP H 9.534 . 8.35 0.84 1.5868e-01 6797 1 1 1 1 53 TRP HA 4.978 . 4.74 0.55 6.6521e-01 6797 1 1 1 1 53 TRP HB2 2.872 . 3.22 0.36 3.3371e-01 6797 1 1 1 1 53 TRP HB3 3.416 . 3.18 0.36 5.1211e-01 6797 1 1 1 1 53 TRP HD1 6.863 . 7.16 0.34 3.8237e-01 6797 1 1 1 1 53 TRP HE1 10.038 . 10.13 0.53 8.6219e-01 6797 1 1 1 1 53 TRP HE3 6.429 . 7.17 1.03 4.7188e-01 6797 1 1 1 1 53 TRP HZ2 6.181 . 7.14 0.89 2.8124e-01 6797 1 1 1 1 53 TRP HZ3 8.115 . 6.68 1.02 1.5947e-01 6797 1 1 1 1 53 TRP HH2 6.879 . 6.82 0.94 9.4995e-01 6797 1 1 1 1 53 TRP N 128.39 . 121.87 4.58 1.5457e-01 6797 1 1 1 1 53 TRP NE1 128.534 . 129.48 2.56 7.1173e-01 6797 1 1 1 1 95 GLN C 176.977 . 176.39 1.96 7.6457e-01 6797 1 1 1 1 95 GLN CA 55.885 . 56.62 2.19 7.3716e-01 6797 1 1 1 1 95 GLN CB 28.414 . 29.1 1.97 7.2767e-01 6797 1 1 1 1 95 GLN CG 33.225 . 33.72 1.1 6.5271e-01 6797 1 1 1 1 95 GLN CD 181.278 M 179.68 1.17 1.7200e-01 6797 1 1 1 1 95 GLN H 8.409 . 8.22 0.62 7.6049e-01 6797 1 1 1 1 95 GLN HA 4.247 . 4.28 0.44 9.4021e-01 6797 1 1 1 1 95 GLN HB2 2.12 . 2.05 0.28 8.0259e-01 6797 1 1 1 1 95 GLN HB3 2.12 . 2.04 0.29 7.8265e-01 6797 1 1 1 1 95 GLN HG2 2.434 . 2.32 0.29 6.9424e-01 6797 1 1 1 1 95 GLN HG3 2.434 . 2.32 0.29 6.9424e-01 6797 1 1 1 1 95 GLN HE21 6.838 . 7.17 0.46 4.7046e-01 6797 1 1 1 1 95 GLN HE22 7.5 . 7.07 0.49 3.8019e-01 6797 1 1 1 1 95 GLN N 121.109 . 119.92 4.01 7.6684e-01 6797 1 1 1 1 95 GLN NE2 112.644 . 111.81 2.2 7.0462e-01 6797 1 1 1 1 107 ASN C 175.438 . 175.16 1.76 8.7449e-01 6797 1 1 1 1 107 ASN CA 52.727 . 53.43 1.94 7.1707e-01 6797 1 1 1 1 107 ASN CB 38.091 . 38.66 1.78 7.4922e-01 6797 1 1 1 1 107 ASN CG 180.147 M 176.61 1.33 7.8280e-03 6797 1 1 1 1 107 ASN H 8.602 . 8.37 0.65 7.2115e-01 6797 1 1 1 1 107 ASN HA 4.681 . 4.7 0.39 9.6114e-01 6797 1 1 1 1 107 ASN HB2 2.762 . 2.8 0.34 9.1101e-01 6797 1 1 1 1 107 ASN HB3 2.868 . 2.78 0.34 7.9577e-01 6797 1 1 1 1 107 ASN HD21 6.887 . 7.27 0.52 4.6140e-01 6797 1 1 1 1 107 ASN HD22 7.698 . 7.2 0.52 3.3822e-01 6797 1 1 1 1 107 ASN N 120.663 . 119.13 4.42 7.2872e-01 6797 1 1 1 1 107 ASN ND2 112.644 . 112.83 2.6 9.4297e-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 6797 1 1 1 1 53 TRP HIS 0.74 6797 1 1 1 1 53 TRP TRP 0.25 6797 1 1 1 1 95 GLN GLN 0.69 6797 1 1 1 1 95 GLN GLU 0.3 6797 1 1 1 1 107 ASN ASP 0.67 6797 1 1 1 1 107 ASN ASN 0.16 6797 1 1 1 1 107 ASN GLU 0.15 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6797 _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 6797 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 6797 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6797 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6797 _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_