data_AVS_bmrb_pdb_report_4833 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4833 _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 4833 1 1 1 1 5 THR Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4833 1 1 1 1 23 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4833 1 1 1 1 28 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4833 1 1 1 1 41 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4833 1 1 1 1 47 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 4833 1 1 1 1 5 THR C 181.43 M 174.6 1.8 1.4797e-04 4833 1 1 1 1 5 THR CA 58.78 . 62.15 2.72 2.1536e-01 4833 1 1 1 1 5 THR CB 70.38 . 69.64 1.7 6.6335e-01 4833 1 1 1 1 5 THR CG2 18.68 . 21.44 1.39 4.7077e-02 4833 1 1 1 1 5 THR H 8.12 . 8.27 0.62 8.0883e-01 4833 1 1 1 1 5 THR HA 4.50 . 4.48 0.5 9.6809e-01 4833 1 1 1 1 5 THR HB 3.51 . 4.17 0.37 7.4459e-02 4833 1 1 1 1 5 THR HG2 0.16 S 1.16 0.28 3.5504e-04 4833 1 1 1 1 5 THR N 120.83 . 115.7 5.05 3.0970e-01 4833 1 1 1 1 23 THR C 181.58 M 174.6 1.8 1.0541e-04 4833 1 1 1 1 23 THR CA 61.52 . 62.15 2.72 8.1683e-01 4833 1 1 1 1 23 THR CB 70.45 . 69.64 1.7 6.3374e-01 4833 1 1 1 1 23 THR CG2 22.17 . 21.44 1.39 5.9946e-01 4833 1 1 1 1 23 THR H 8.34 . 8.27 0.62 9.1011e-01 4833 1 1 1 1 23 THR HA 4.58 . 4.48 0.5 8.4148e-01 4833 1 1 1 1 23 THR HB 3.75 . 4.17 0.37 2.5632e-01 4833 1 1 1 1 23 THR HG2 0.53 . 1.16 0.28 2.4449e-02 4833 1 1 1 1 23 THR N 114.36 . 115.7 5.05 7.9074e-01 4833 1 1 1 1 28 ASN C 180.77 M 175.16 1.76 1.4351e-03 4833 1 1 1 1 28 ASN CA 54.97 . 53.43 1.94 4.2730e-01 4833 1 1 1 1 28 ASN CB 37.50 . 38.66 1.78 5.1460e-01 4833 1 1 1 1 28 ASN H 8.45 . 8.37 0.65 9.0205e-01 4833 1 1 1 1 28 ASN HA 4.19 . 4.7 0.39 1.9098e-01 4833 1 1 1 1 28 ASN HB2 3.55 . 2.8 0.34 2.7392e-02 4833 1 1 1 1 28 ASN HB3 2.61 . 2.78 0.34 6.1707e-01 4833 1 1 1 1 28 ASN HD21 7.16 . 7.27 0.52 8.3247e-01 4833 1 1 1 1 28 ASN HD22 6.95 . 7.2 0.52 6.3068e-01 4833 1 1 1 1 28 ASN N 110.42 . 119.13 4.42 4.8771e-02 4833 1 1 1 1 28 ASN ND2 112.88 . 112.83 2.6 9.8466e-01 4833 1 1 1 1 41 TRP C 181.56 M 176.1 1.89 3.8661e-03 4833 1 1 1 1 41 TRP CA 57.80 . 57.71 2.65 9.7291e-01 4833 1 1 1 1 41 TRP CB 30.40 . 30.16 2.19 9.1274e-01 4833 1 1 1 1 41 TRP CD1 126.84 . 126.16 1.76 6.9923e-01 4833 1 1 1 1 41 TRP CZ2 113.93 . 114.19 1.09 8.1147e-01 4833 1 1 1 1 41 TRP CZ3 120.99 . 121.57 1.76 7.4174e-01 4833 1 1 1 1 41 TRP CH2 124.23 . 123.75 1.34 7.2019e-01 4833 1 1 1 1 41 TRP H 7.43 . 8.35 0.84 2.7341e-01 4833 1 1 1 1 41 TRP HA 5.08 . 4.74 0.55 5.3646e-01 4833 1 1 1 1 41 TRP HB2 3.45 . 3.22 0.36 5.2290e-01 4833 1 1 1 1 41 TRP HB3 3.36 . 3.18 0.36 6.1707e-01 4833 1 1 1 1 41 TRP HD1 6.88 . 7.16 0.34 4.1021e-01 4833 1 1 1 1 41 TRP HE1 10.28 . 10.13 0.53 7.7716e-01 4833 1 1 1 1 41 TRP HZ2 7.02 . 7.14 0.89 8.9275e-01 4833 1 1 1 1 41 TRP HZ3 6.99 . 6.68 1.02 7.6119e-01 4833 1 1 1 1 41 TRP HH2 7.12 . 6.82 0.94 7.4961e-01 4833 1 1 1 1 41 TRP N 113.70 . 121.87 4.58 7.4449e-02 4833 1 1 1 1 41 TRP NE1 131.01 . 129.48 2.56 5.5007e-01 4833 1 1 1 1 47 ASN C 180.47 M 175.16 1.76 2.5525e-03 4833 1 1 1 1 47 ASN CA 52.59 . 53.43 1.94 6.6502e-01 4833 1 1 1 1 47 ASN CB 43.07 . 38.66 1.78 1.3230e-02 4833 1 1 1 1 47 ASN CG 175.95 . 176.61 1.33 6.1972e-01 4833 1 1 1 1 47 ASN H 7.50 . 8.37 0.65 1.8075e-01 4833 1 1 1 1 47 ASN HA 4.82 . 4.7 0.39 7.5832e-01 4833 1 1 1 1 47 ASN HB2 2.24 . 2.8 0.34 9.9546e-02 4833 1 1 1 1 47 ASN HB3 2.63 . 2.78 0.34 6.5909e-01 4833 1 1 1 1 47 ASN HD21 7.91 . 7.27 0.52 2.1841e-01 4833 1 1 1 1 47 ASN HD22 6.86 . 7.2 0.52 5.1321e-01 4833 1 1 1 1 47 ASN N 115.55 . 119.13 4.42 4.1797e-01 4833 1 1 1 1 47 ASN ND2 116.47 . 112.83 2.6 1.6151e-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 4833 1 1 1 1 5 THR THR 0.58 4833 1 1 1 1 5 THR CYS 0.3 4833 1 1 1 1 5 THR ALA 0.1 4833 1 1 1 1 23 THR THR 0.89 4833 1 1 1 1 23 THR CYS 0.1 4833 1 1 1 1 28 ASN CYS 0.26 4833 1 1 1 1 28 ASN ASN 0.22 4833 1 1 1 1 28 ASN TYR 0.14 4833 1 1 1 1 28 ASN GLU 0.12 4833 1 1 1 1 28 ASN PHE 0.09 4833 1 1 1 1 28 ASN ASP 0.05 4833 1 1 1 1 28 ASN MET 0.04 4833 1 1 1 1 28 ASN ILE 0.01 4833 1 1 1 1 28 ASN LYS 0.01 4833 1 1 1 1 28 ASN LEU 0.01 4833 1 1 1 1 41 TRP TRP 0.52 4833 1 1 1 1 41 TRP CYS 0.44 4833 1 1 1 1 41 TRP HIS 0.03 4833 1 1 1 1 47 ASN ASP 0.36 4833 1 1 1 1 47 ASN CYS 0.27 4833 1 1 1 1 47 ASN GLY 0.2 4833 1 1 1 1 47 ASN ASN 0.15 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4833 _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 4833 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 4833 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4833 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4833 _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_