data_AVS_bmrb_pdb_report_7122


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        7122 
    _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 

        7122 1 1 1 1   8 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  11 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  12 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  17 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  21 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  22 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  33 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  41 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1  72 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1 129 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1 132 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1 135 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1 136 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7122 1 1 1 1 142 TYR Anomalous Consistent Consistent Anomalous  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 

        7122 1 1 1 1   8 TYR C   182.4  M 175.39 1.89 2.0808e-04 
        7122 1 1 1 1   8 TYR CA   58.0  .  58.02 2.64 9.9396e-01 
        7122 1 1 1 1   8 TYR CB   40.4  .  39.16 2.23 5.7817e-01 
        7122 1 1 1 1   8 TYR CD1 133.7  . 132.54 1.35 3.9020e-01 
        7122 1 1 1 1   8 TYR CE1 118.3  . 117.81 2.09 8.1464e-01 
        7122 1 1 1 1   8 TYR H     8.39 .   8.37 0.75 9.7873e-01 
        7122 1 1 1 1   8 TYR HA    4.76 .   4.63 0.56 8.1643e-01 
        7122 1 1 1 1   8 TYR HB2   2.87 .   2.91 0.37 9.1391e-01 
        7122 1 1 1 1   8 TYR HB3   2.64 .   2.91 0.37 4.6556e-01 
        7122 1 1 1 1   8 TYR HD1   6.88 .   6.87 0.65 9.8773e-01 
        7122 1 1 1 1   8 TYR HE1   6.86 .   6.64 0.58 7.0446e-01 
        7122 1 1 1 1   8 TYR N   118.7  . 120.79 4.69 6.5587e-01 
        7122 1 1 1 1  11 GLY C   182.5  M 174.04 1.94 1.2957e-05 
        7122 1 1 1 1  11 GLY CA   44.2  .  45.33 1.42 4.2616e-01 
        7122 1 1 1 1  11 GLY H     8.62 .   8.34 0.74 7.0515e-01 
        7122 1 1 1 1  11 GLY HA2   5.09 .   3.95 0.4  4.3719e-03 
        7122 1 1 1 1  11 GLY HA3   3.66 .   3.93 0.4  4.9968e-01 
        7122 1 1 1 1  11 GLY N   114.89 . 109.91 4.29 2.4571e-01 
        7122 1 1 1 1  12 MET C   182.0  M 176.3  2.13 7.4494e-03 
        7122 1 1 1 1  12 MET CA   55.4  .  56.16 2.34 7.4534e-01 
        7122 1 1 1 1  12 MET CB   38.4  .  32.9  2.23 1.3649e-02 
        7122 1 1 1 1  12 MET CG   31.9  .  32.07 1.45 9.0667e-01 
        7122 1 1 1 1  12 MET H     8.96 .   8.26 0.6  2.4334e-01 
        7122 1 1 1 1  12 MET HA    5.22 .   4.39 0.46 7.1177e-02 
        7122 1 1 1 1  12 MET HB2   1.75 .   2.03 0.38 4.6122e-01 
        7122 1 1 1 1  12 MET HG2   2.23 .   2.44 0.36 5.5967e-01 
        7122 1 1 1 1  12 MET HG3   2.31 .   2.41 0.4  8.0259e-01 
        7122 1 1 1 1  12 MET N   120.4  . 120.1  3.88 9.3837e-01 
        7122 1 1 1 1  17 ASN C   181.1  M 175.16 1.76 7.3816e-04 
        7122 1 1 1 1  17 ASN CA   53.4  .  53.43 1.94 9.8766e-01 
        7122 1 1 1 1  17 ASN CB   38.2  .  38.66 1.78 7.9608e-01 
        7122 1 1 1 1  17 ASN H     8.91 .   8.37 0.65 4.0610e-01 
        7122 1 1 1 1  17 ASN HA    4.75 .   4.7  0.39 8.9799e-01 
        7122 1 1 1 1  17 ASN HB2   2.96 .   2.8  0.34 6.3793e-01 
        7122 1 1 1 1  17 ASN N   122.3  . 119.13 4.42 4.7325e-01 
        7122 1 1 1 1  21 ARG C   182.3  M 176.49 2.16 7.1492e-03 
        7122 1 1 1 1  21 ARG CA   56.1  .  56.95 2.41 7.2432e-01 
        7122 1 1 1 1  21 ARG CB   33.5  .  30.66 1.77 1.0860e-01 
        7122 1 1 1 1  21 ARG CG   28.0  .  27.31 1.65 6.7581e-01 
        7122 1 1 1 1  21 ARG CD   43.4  .  43.1  1.1  7.8506e-01 
        7122 1 1 1 1  21 ARG H     7.45 .   8.24 0.6  1.8795e-01 
        7122 1 1 1 1  21 ARG HA    4.89 .   4.27 0.44 1.5881e-01 
        7122 1 1 1 1  21 ARG HB2   2.04 .   1.79 0.28 3.7193e-01 
        7122 1 1 1 1  21 ARG HB3   1.41 .   1.78 0.28 1.8636e-01 
        7122 1 1 1 1  21 ARG HG2   1.94 .   1.58 0.27 1.8242e-01 
        7122 1 1 1 1  21 ARG HG3   1.44 .   1.58 0.27 6.0410e-01 
        7122 1 1 1 1  21 ARG HD2   3.26 .   3.13 0.23 5.7193e-01 
        7122 1 1 1 1  21 ARG N   122.2  . 120.61 3.9  6.8350e-01 
        7122 1 1 1 1  22 ASN C   181.8  M 175.16 1.76 1.6147e-04 
        7122 1 1 1 1  22 ASN CA   53.2  .  53.43 1.94 9.0563e-01 
        7122 1 1 1 1  22 ASN CB   42.9  .  38.66 1.78 1.7218e-02 
        7122 1 1 1 1  22 ASN H     9.21 .   8.37 0.65 1.9625e-01 
        7122 1 1 1 1  22 ASN HA    5.59 .   4.7  0.39 2.2486e-02 
        7122 1 1 1 1  22 ASN HB2   2.80 .   2.8  0.34 1.0000e+00 
        7122 1 1 1 1  22 ASN HB3   2.31 .   2.78 0.34 1.6686e-01 
        7122 1 1 1 1  22 ASN N   120.4  . 119.13 4.42 7.7386e-01 
        7122 1 1 1 1  33 ASN C   180.4  M 175.16 1.76 2.9083e-03 
        7122 1 1 1 1  33 ASN CA   54.3  .  53.43 1.94 6.5383e-01 
        7122 1 1 1 1  33 ASN CB   37.9  .  38.66 1.78 6.6940e-01 
        7122 1 1 1 1  33 ASN H     7.81 .   8.37 0.65 3.8894e-01 
        7122 1 1 1 1  33 ASN HA    4.49 .   4.7  0.39 5.9026e-01 
        7122 1 1 1 1  33 ASN HB2   2.72 .   2.8  0.34 8.1398e-01 
        7122 1 1 1 1  33 ASN HB3   2.39 .   2.78 0.34 2.5136e-01 
        7122 1 1 1 1  33 ASN N   115.8  . 119.13 4.42 4.5121e-01 
        7122 1 1 1 1  41 SER C   181.5  M 174.53 1.73 5.6038e-05 
        7122 1 1 1 1  41 SER CA   59.4  .  58.57 2.12 6.9542e-01 
        7122 1 1 1 1  41 SER CB   63.7  .  63.8  1.57 9.4921e-01 
        7122 1 1 1 1  41 SER H     8.66 .   8.29 0.62 5.5066e-01 
        7122 1 1 1 1  41 SER HA    4.49 .   4.51 0.43 9.6290e-01 
        7122 1 1 1 1  41 SER HB2   3.94 .   3.88 0.29 8.3609e-01 
        7122 1 1 1 1  41 SER N   122.2  . 116.3  3.95 1.3526e-01 
        7122 1 1 1 1  72 SER C   181.9  M 174.53 1.73 2.0432e-05 
        7122 1 1 1 1  72 SER CA   57.2  .  58.57 2.12 5.1813e-01 
        7122 1 1 1 1  72 SER CB   63.3  .  63.8  1.57 7.5013e-01 
        7122 1 1 1 1  72 SER H     8.52 .   8.29 0.62 7.1066e-01 
        7122 1 1 1 1  72 SER HA    4.77 .   4.51 0.43 5.4541e-01 
        7122 1 1 1 1  72 SER HB2   3.98 .   3.88 0.29 7.3022e-01 
        7122 1 1 1 1  72 SER HB3   3.94 .   3.87 0.31 8.2135e-01 
        7122 1 1 1 1  72 SER N   118.2  . 116.3  3.95 6.3051e-01 
        7122 1 1 1 1 129 HIS C   182.8  M 175.19 2.14 3.7644e-04 
        7122 1 1 1 1 129 HIS CA   57.2  .  56.37 2.4  7.2947e-01 
        7122 1 1 1 1 129 HIS CB   29.3  .  29.95 2.15 7.6240e-01 
        7122 1 1 1 1 129 HIS H     8.10 .   8.25 0.74 8.3937e-01 
        7122 1 1 1 1 129 HIS HA    4.22 .   4.62 0.51 4.3286e-01 
        7122 1 1 1 1 129 HIS HB2   2.77 .   3.12 0.43 4.1567e-01 
        7122 1 1 1 1 129 HIS HB3   2.36 .   3.11 0.45 9.5581e-02 
        7122 1 1 1 1 129 HIS HE1   8.49 .   8.08 0.57 4.7196e-01 
        7122 1 1 1 1 129 HIS N   118.9  . 119.44 4.52 9.0490e-01 
        7122 1 1 1 1 132 VAL C   182.3  M 175.69 2.03 1.1293e-03 
        7122 1 1 1 1 132 VAL CA   58.7  .  62.48 3.04 2.1371e-01 
        7122 1 1 1 1 132 VAL CB   34.3  .  32.66 1.91 3.9054e-01 
        7122 1 1 1 1 132 VAL CG1  17.2  .  21.38 1.53 6.2946e-03 
        7122 1 1 1 1 132 VAL CG2  21.3  .  21.31 1.76 9.9547e-01 
        7122 1 1 1 1 132 VAL H     8.47 .   8.29 0.71 7.9987e-01 
        7122 1 1 1 1 132 VAL HA    4.51 .   4.16 0.57 5.3919e-01 
        7122 1 1 1 1 132 VAL HB    2.46 .   1.99 0.33 1.5438e-01 
        7122 1 1 1 1 132 VAL HG1   0.71 .   0.84 0.27 6.3017e-01 
        7122 1 1 1 1 132 VAL HG2   0.87 .   0.83 0.29 8.9030e-01 
        7122 1 1 1 1 132 VAL N   119.3  . 121.02 4.96 7.2876e-01 
        7122 1 1 1 1 135 ASN C   181.4  M 175.16 1.76 3.9194e-04 
        7122 1 1 1 1 135 ASN CA   57.7  .  53.43 1.94 2.7734e-02 
        7122 1 1 1 1 135 ASN CB   41.5  .  38.66 1.78 1.1060e-01 
        7122 1 1 1 1 135 ASN H     8.26 .   8.37 0.65 8.6562e-01 
        7122 1 1 1 1 135 ASN HA    5.00 .   4.7  0.39 4.4176e-01 
        7122 1 1 1 1 135 ASN HB2   2.97 .   2.8  0.34 6.1707e-01 
        7122 1 1 1 1 135 ASN HB3   2.82 .   2.78 0.34 9.0635e-01 
        7122 1 1 1 1 135 ASN N   112.6  . 119.13 4.42 1.3957e-01 
        7122 1 1 1 1 136 SER C   182.2  M 174.53 1.73 9.2704e-06 
        7122 1 1 1 1 136 SER CA   57.7  .  58.57 2.12 6.8153e-01 
        7122 1 1 1 1 136 SER CB   64.6  .  63.8  1.57 6.1036e-01 
        7122 1 1 1 1 136 SER H     7.37 .   8.29 0.62 1.3784e-01 
        7122 1 1 1 1 136 SER HA    4.68 .   4.51 0.43 6.9259e-01 
        7122 1 1 1 1 136 SER HB2   4.19 .   3.88 0.29 2.8509e-01 
        7122 1 1 1 1 136 SER HB3   3.99 .   3.87 0.31 6.9868e-01 
        7122 1 1 1 1 136 SER N   111.8  . 116.3  3.95 2.5460e-01 
        7122 1 1 1 1 142 TYR C   181.6  M 175.39 1.89 1.0172e-03 
        7122 1 1 1 1 142 TYR CA   57.9  .  58.02 2.64 9.6375e-01 
        7122 1 1 1 1 142 TYR CB   39.2  .  39.16 2.23 9.8569e-01 
        7122 1 1 1 1 142 TYR CD1 133.7  . 132.54 1.35 3.9020e-01 
        7122 1 1 1 1 142 TYR CE1 118.3  . 117.81 2.09 8.1464e-01 
        7122 1 1 1 1 142 TYR H     5.62 M   8.37 0.75 2.4573e-04 
        7122 1 1 1 1 142 TYR HA    4.33 .   4.63 0.56 5.9216e-01 
        7122 1 1 1 1 142 TYR HB2   3.17 .   2.91 0.37 4.8224e-01 
        7122 1 1 1 1 142 TYR HB3   2.38 .   2.91 0.37 1.5202e-01 
        7122 1 1 1 1 142 TYR HD1   6.14 .   6.87 0.65 2.6140e-01 
        7122 1 1 1 1 142 TYR HE1   6.31 .   6.64 0.58 5.6938e-01 
        7122 1 1 1 1 142 TYR N   113.8  . 120.79 4.69 1.3612e-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 

        7122 1 1 1 1   8 TYR TYR 0.58 
        7122 1 1 1 1   8 TYR CYS 0.41 
        7122 1 1 1 1  11 GLY GLY 0.32 
        7122 1 1 1 1  11 GLY LEU 0.24 
        7122 1 1 1 1  11 GLY ARG 0.23 
        7122 1 1 1 1  11 GLY CYS 0.1  
        7122 1 1 1 1  11 GLY PHE 0.02 
        7122 1 1 1 1  11 GLY ASP 0.02 
        7122 1 1 1 1  11 GLY TYR 0.01 
        7122 1 1 1 1  11 GLY LYS 0.01 
        7122 1 1 1 1  12 MET CYS 0.67 
        7122 1 1 1 1  12 MET GLU 0.19 
        7122 1 1 1 1  12 MET MET 0.08 
        7122 1 1 1 1  12 MET ILE 0.03 
        7122 1 1 1 1  17 ASN ASN 0.44 
        7122 1 1 1 1  17 ASN CYS 0.19 
        7122 1 1 1 1  17 ASN ASP 0.13 
        7122 1 1 1 1  17 ASN TYR 0.09 
        7122 1 1 1 1  17 ASN PHE 0.06 
        7122 1 1 1 1  17 ASN GLU 0.02 
        7122 1 1 1 1  17 ASN LEU 0.02 
        7122 1 1 1 1  17 ASN MET 0.01 
        7122 1 1 1 1  21 ARG CYS 0.42 
        7122 1 1 1 1  21 ARG ARG 0.26 
        7122 1 1 1 1  21 ARG LYS 0.23 
        7122 1 1 1 1  21 ARG GLY 0.08 
        7122 1 1 1 1  22 ASN LEU 0.29 
        7122 1 1 1 1  22 ASN ASP 0.19 
        7122 1 1 1 1  22 ASN ARG 0.16 
        7122 1 1 1 1  22 ASN CYS 0.11 
        7122 1 1 1 1  22 ASN LYS 0.08 
        7122 1 1 1 1  22 ASN GLY 0.04 
        7122 1 1 1 1  22 ASN PHE 0.03 
        7122 1 1 1 1  22 ASN ASN 0.03 
        7122 1 1 1 1  22 ASN TYR 0.02 
        7122 1 1 1 1  33 ASN ASN 0.33 
        7122 1 1 1 1  33 ASN CYS 0.22 
        7122 1 1 1 1  33 ASN TYR 0.12 
        7122 1 1 1 1  33 ASN ASP 0.09 
        7122 1 1 1 1  33 ASN PHE 0.08 
        7122 1 1 1 1  33 ASN GLU 0.06 
        7122 1 1 1 1  33 ASN MET 0.02 
        7122 1 1 1 1  33 ASN LEU 0.01 
        7122 1 1 1 1  33 ASN ILE 0.01 
        7122 1 1 1 1  41 SER SER 0.99 
        7122 1 1 1 1  72 SER SER 0.99 
        7122 1 1 1 1 129 HIS GLN 0.16 
        7122 1 1 1 1 129 HIS LYS 0.15 
        7122 1 1 1 1 129 HIS GLU 0.15 
        7122 1 1 1 1 129 HIS HIS 0.15 
        7122 1 1 1 1 129 HIS CYS 0.13 
        7122 1 1 1 1 129 HIS ARG 0.12 
        7122 1 1 1 1 129 HIS MET 0.04 
        7122 1 1 1 1 129 HIS ILE 0.03 
        7122 1 1 1 1 129 HIS LEU 0.01 
        7122 1 1 1 1 132 VAL CYS 0.92 
        7122 1 1 1 1 132 VAL VAL 0.04 
        7122 1 1 1 1 132 VAL ALA 0.01 
        7122 1 1 1 1 132 VAL ILE 0.01 
        7122 1 1 1 1 135 ASN LYS 0.21 
        7122 1 1 1 1 135 ASN PHE 0.17 
        7122 1 1 1 1 135 ASN LEU 0.14 
        7122 1 1 1 1 135 ASN TYR 0.13 
        7122 1 1 1 1 135 ASN CYS 0.13 
        7122 1 1 1 1 135 ASN ARG 0.08 
        7122 1 1 1 1 135 ASN ASP 0.06 
        7122 1 1 1 1 135 ASN ILE 0.03 
        7122 1 1 1 1 136 SER SER 0.99 
        7122 1 1 1 1 142 TYR TYR 0.55 
        7122 1 1 1 1 142 TYR CYS 0.44 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      7122 
    _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 

        7122 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 

        7122 1 "validate protein chemical shift assignments"  
    stop_


    loop_
        _Software_citation.Entry_ID 
        _Software_citation.Software_ID 
        _Software_citation.Citation_ID 
        _Software_citation.Citation_label 

        7122 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       7122 
    _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_