data_AVS_bmrb_pdb_report_5224 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5224 _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 5224 1 1 1 1 19 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5224 1 1 1 1 35 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5224 1 1 1 1 37 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5224 1 1 1 1 46 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5224 1 1 1 1 54 TYR Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5224 1 1 1 1 87 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5224 1 1 1 1 105 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 1.0000 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 5224 1 1 1 1 19 ASP C 178.6 . 176.41 1.77 2.1598e-01 5224 1 1 1 1 19 ASP CA 54.3 . 54.52 2.1 9.1656e-01 5224 1 1 1 1 19 ASP CB 43.0 . 40.7 1.67 1.6844e-01 5224 1 1 1 1 19 ASP H 6.36 S 8.33 0.57 5.4797e-04 5224 1 1 1 1 19 ASP HA 4.04 . 4.61 0.31 6.5958e-02 5224 1 1 1 1 19 ASP HB2 0.65 M 2.74 0.29 5.7241e-13 5224 1 1 1 1 19 ASP HB3 1.68 S 2.7 0.29 4.3606e-04 5224 1 1 1 1 19 ASP N 124.4 . 120.73 4.2 3.8222e-01 5224 1 1 1 1 35 GLN C 174.4 . 176.39 1.96 3.0996e-01 5224 1 1 1 1 35 GLN CA 52.9 . 56.62 2.19 8.9389e-02 5224 1 1 1 1 35 GLN CB 32.3 . 29.1 1.97 1.0430e-01 5224 1 1 1 1 35 GLN CG 32.3 . 33.72 1.1 1.9673e-01 5224 1 1 1 1 35 GLN H 7.88 . 8.22 0.62 5.8343e-01 5224 1 1 1 1 35 GLN HA 4.51 . 4.28 0.44 6.0116e-01 5224 1 1 1 1 35 GLN HB2 1.58 . 2.05 0.28 9.3236e-02 5224 1 1 1 1 35 GLN HB3 1.58 . 2.04 0.29 1.1269e-01 5224 1 1 1 1 35 GLN HG2 1.61 . 2.32 0.29 1.4354e-02 5224 1 1 1 1 35 GLN HG3 1.61 . 2.32 0.29 1.4354e-02 5224 1 1 1 1 35 GLN HE21 8.09 . 7.17 0.46 4.5500e-02 5224 1 1 1 1 35 GLN HE22 7.68 . 7.07 0.49 2.1317e-01 5224 1 1 1 1 35 GLN N 120.2 . 119.92 4.01 9.4433e-01 5224 1 1 1 1 35 GLN NE2 122.4 M 111.81 2.2 1.4821e-06 5224 1 1 1 1 37 MET C 174.9 . 176.3 2.13 5.1100e-01 5224 1 1 1 1 37 MET CA 54.0 . 56.16 2.34 3.5597e-01 5224 1 1 1 1 37 MET CB 34.2 . 32.9 2.23 5.5992e-01 5224 1 1 1 1 37 MET CG 30.3 . 32.07 1.45 2.2220e-01 5224 1 1 1 1 37 MET CE 16.4 . 17.21 3.42 8.1278e-01 5224 1 1 1 1 37 MET H 8.78 . 8.26 0.6 3.8612e-01 5224 1 1 1 1 37 MET HA 2.44 M 4.39 0.46 2.2439e-05 5224 1 1 1 1 37 MET HB2 0.76 S 2.03 0.38 8.3146e-04 5224 1 1 1 1 37 MET HB3 1.16 . 2.01 0.36 1.8220e-02 5224 1 1 1 1 37 MET HG2 0.3 S 2.44 0.36 2.7740e-09 5224 1 1 1 1 37 MET HG3 1.42 . 2.41 0.4 1.3324e-02 5224 1 1 1 1 37 MET HE 1.16 . 1.86 0.47 1.3639e-01 5224 1 1 1 1 37 MET N 128.2 . 120.1 3.88 3.6831e-02 5224 1 1 1 1 46 ASN C 174.4 . 175.16 1.76 6.6587e-01 5224 1 1 1 1 46 ASN CA 51.0 . 53.43 1.94 2.1036e-01 5224 1 1 1 1 46 ASN CB 39.0 . 38.66 1.78 8.4852e-01 5224 1 1 1 1 46 ASN H 9.53 . 8.37 0.65 7.4324e-02 5224 1 1 1 1 46 ASN HA 5.59 . 4.7 0.39 2.2486e-02 5224 1 1 1 1 46 ASN HB2 2.95 . 2.8 0.34 6.5909e-01 5224 1 1 1 1 46 ASN HB3 2.44 . 2.78 0.34 3.1731e-01 5224 1 1 1 1 46 ASN HD21 7.60 . 7.27 0.52 5.2568e-01 5224 1 1 1 1 46 ASN HD22 6.90 . 7.2 0.52 5.6399e-01 5224 1 1 1 1 46 ASN N 133.7 M 119.13 4.42 9.7939e-04 5224 1 1 1 1 46 ASN ND2 114.8 . 112.83 2.6 4.4864e-01 5224 1 1 1 1 54 TYR C 173.5 . 175.39 1.89 3.1731e-01 5224 1 1 1 1 54 TYR CA 56.7 . 58.02 2.64 6.1707e-01 5224 1 1 1 1 54 TYR CB 40.5 . 39.16 2.23 5.4791e-01 5224 1 1 1 1 54 TYR CD1 133.1 . 132.54 1.35 6.7828e-01 5224 1 1 1 1 54 TYR CD2 133.1 . 132.26 1.99 6.7294e-01 5224 1 1 1 1 54 TYR CE1 113.1 . 117.81 2.09 2.4222e-02 5224 1 1 1 1 54 TYR CE2 113.1 M 117.91 2.6 6.4314e-02 5224 1 1 1 1 54 TYR H 9.07 . 8.37 0.75 3.5065e-01 5224 1 1 1 1 54 TYR HA 3.59 . 4.63 0.56 6.3291e-02 5224 1 1 1 1 54 TYR HB2 2.08 . 2.91 0.37 2.4881e-02 5224 1 1 1 1 54 TYR HB3 1.04 S 2.91 0.37 4.3253e-07 5224 1 1 1 1 54 TYR HD1 6.72 . 6.87 0.65 8.1749e-01 5224 1 1 1 1 54 TYR HD2 6.72 . 6.86 0.68 8.3688e-01 5224 1 1 1 1 54 TYR HE1 6.72 . 6.64 0.58 8.9030e-01 5224 1 1 1 1 54 TYR HE2 6.72 . 6.63 0.61 8.8271e-01 5224 1 1 1 1 54 TYR N 131.2 . 120.79 4.69 2.6445e-02 5224 1 1 1 1 87 TRP C 174.1 . 176.1 1.89 2.8996e-01 5224 1 1 1 1 87 TRP CA 53.0 . 57.71 2.65 7.5509e-02 5224 1 1 1 1 87 TRP CB 28.3 . 30.16 2.19 3.9571e-01 5224 1 1 1 1 87 TRP CZ2 113.9 . 114.19 1.09 7.9020e-01 5224 1 1 1 1 87 TRP CH2 123.7 . 123.75 1.34 9.7024e-01 5224 1 1 1 1 87 TRP H 9.58 . 8.35 0.84 1.4312e-01 5224 1 1 1 1 87 TRP HA 5.10 . 4.74 0.55 5.1276e-01 5224 1 1 1 1 87 TRP HB2 3.43 . 3.22 0.36 5.5967e-01 5224 1 1 1 1 87 TRP HB3 2.26 . 3.18 0.36 1.0602e-02 5224 1 1 1 1 87 TRP HD1 7.39 . 7.16 0.34 4.9874e-01 5224 1 1 1 1 87 TRP HE1 10.18 . 10.13 0.53 9.2484e-01 5224 1 1 1 1 87 TRP HE3 5.78 . 7.17 1.03 1.7717e-01 5224 1 1 1 1 87 TRP HZ2 7.27 . 7.14 0.89 8.8387e-01 5224 1 1 1 1 87 TRP HZ3 5.25 . 6.68 1.02 1.6093e-01 5224 1 1 1 1 87 TRP HH2 6.56 . 6.82 0.94 7.8209e-01 5224 1 1 1 1 87 TRP N 134.7 M 121.87 4.58 5.0896e-03 5224 1 1 1 1 87 TRP NE1 128.6 . 129.48 2.56 7.3103e-01 5224 1 1 1 1 105 ASN C 177.3 . 175.16 1.76 2.2402e-01 5224 1 1 1 1 105 ASN CA 50.5 . 53.43 1.94 1.3096e-01 5224 1 1 1 1 105 ASN CB 37.2 . 38.66 1.78 4.1209e-01 5224 1 1 1 1 105 ASN CG 178.5 . 176.61 1.33 1.5530e-01 5224 1 1 1 1 105 ASN H 8.00 . 8.37 0.65 5.6920e-01 5224 1 1 1 1 105 ASN HA 2.46 M 4.7 0.39 9.2690e-09 5224 1 1 1 1 105 ASN HB2 2.67 . 2.8 0.34 7.0220e-01 5224 1 1 1 1 105 ASN HB3 1.30 S 2.78 0.34 1.3432e-05 5224 1 1 1 1 105 ASN HD21 7.22 . 7.27 0.52 9.2340e-01 5224 1 1 1 1 105 ASN HD22 7.12 . 7.2 0.52 8.7773e-01 5224 1 1 1 1 105 ASN N 123.8 . 119.13 4.42 2.9071e-01 5224 1 1 1 1 105 ASN ND2 113.1 . 112.83 2.6 9.1729e-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 5224 1 1 1 1 19 ASP LEU 0.3 5224 1 1 1 1 19 ASP ARG 0.21 5224 1 1 1 1 19 ASP ASP 0.14 5224 1 1 1 1 19 ASP CYS 0.1 5224 1 1 1 1 19 ASP LYS 0.09 5224 1 1 1 1 19 ASP PHE 0.04 5224 1 1 1 1 19 ASP GLY 0.03 5224 1 1 1 1 19 ASP TYR 0.03 5224 1 1 1 1 19 ASP ASN 0.01 5224 1 1 1 1 35 GLN MET 0.52 5224 1 1 1 1 35 GLN CYS 0.37 5224 1 1 1 1 35 GLN GLN 0.06 5224 1 1 1 1 35 GLN LYS 0.02 5224 1 1 1 1 37 MET CYS 0.38 5224 1 1 1 1 37 MET MET 0.38 5224 1 1 1 1 37 MET ALA 0.23 5224 1 1 1 1 46 ASN ASN 0.55 5224 1 1 1 1 46 ASN ASP 0.18 5224 1 1 1 1 46 ASN CYS 0.16 5224 1 1 1 1 46 ASN TYR 0.03 5224 1 1 1 1 46 ASN PHE 0.03 5224 1 1 1 1 46 ASN LEU 0.02 5224 1 1 1 1 54 TYR CYS 0.67 5224 1 1 1 1 54 TYR TYR 0.32 5224 1 1 1 1 87 TRP TRP 0.54 5224 1 1 1 1 87 TRP CYS 0.39 5224 1 1 1 1 87 TRP HIS 0.05 5224 1 1 1 1 105 ASN ASN 0.51 5224 1 1 1 1 105 ASN CYS 0.34 5224 1 1 1 1 105 ASN ASP 0.13 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5224 _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 5224 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 5224 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5224 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5224 _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_