data_AVS_bmrb_pdb_report_5333
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5333
_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
5333 1 1 1 1 5 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934
5333 1 1 1 1 5 PRO . . . . . . "HD2 > HG3" 0.9949
5333 1 1 1 1 11 MET Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . .
5333 1 1 1 1 16 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "HE22 > HA" 0.9976
5333 1 1 1 1 20 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE1 > HA" 0.9973
5333 1 1 1 1 20 PHE . . . . . . "HE2 > HA" 0.9969
5333 1 1 1 1 20 PHE . . . . . . "HZ > HA" 0.9931
5333 1 1 1 1 20 PHE . . . . . . "HE1 > HB2" 0.9989
5333 1 1 1 1 20 PHE . . . . . . "HE1 > HB3" 0.9984
5333 1 1 1 1 22 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 24 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 25 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 34 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 35 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 41 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 52 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 69 MET Anomalous Indeterminable Consistent Suspicious Indeterminable Anomalous . .
5333 1 1 1 1 70 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 83 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
5333 1 1 1 1 106 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable 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
5333 1 1 1 1 5 PRO HA 3.77 . 4.41 0.36 7.5440e-02
5333 1 1 1 1 5 PRO HB2 0.58 S 2.05 0.39 1.6375e-04
5333 1 1 1 1 5 PRO HB3 1.73 . 2.05 0.39 4.1192e-01
5333 1 1 1 1 5 PRO HG2 -0.60 S 1.93 0.36 2.0985e-12
5333 1 1 1 1 5 PRO HG3 0.78 . 1.92 0.37 2.0625e-03
5333 1 1 1 1 5 PRO HD2 -1.90 M 3.64 0.36 1.9434e-53
5333 1 1 1 1 5 PRO HD3 1.88 S 3.63 0.4 1.2143e-05
5333 1 1 1 1 11 MET H 9.76 . 8.26 0.6 1.2419e-02
5333 1 1 1 1 11 MET HA 4.85 . 4.39 0.46 3.1731e-01
5333 1 1 1 1 11 MET HB2 3.08 . 2.03 0.38 5.7245e-03
5333 1 1 1 1 11 MET HB3 3.08 . 2.01 0.36 2.9565e-03
5333 1 1 1 1 11 MET HG2 3.08 . 2.44 0.36 7.5440e-02
5333 1 1 1 1 11 MET HG3 3.08 . 2.41 0.4 9.3934e-02
5333 1 1 1 1 11 MET HE 1.75 . 1.86 0.47 8.1495e-01
5333 1 1 1 1 11 MET N 131.8 M 120.1 3.88 2.5659e-03
5333 1 1 1 1 16 GLN H 9.32 . 8.22 0.62 7.6031e-02
5333 1 1 1 1 16 GLN HA 4.50 . 4.28 0.44 6.1707e-01
5333 1 1 1 1 16 GLN HB2 1.15 . 2.05 0.28 1.3077e-03
5333 1 1 1 1 16 GLN HB3 0.50 S 2.04 0.29 1.0942e-07
5333 1 1 1 1 16 GLN HG2 1.78 . 2.32 0.29 6.2594e-02
5333 1 1 1 1 16 GLN HG3 1.65 . 2.32 0.29 2.0869e-02
5333 1 1 1 1 16 GLN HE21 4.86 M 7.17 0.46 5.1206e-07
5333 1 1 1 1 16 GLN HE22 2.10 M 7.07 0.49 3.5652e-24
5333 1 1 1 1 16 GLN N 121.8 . 119.92 4.01 6.3919e-01
5333 1 1 1 1 16 GLN NE2 104.5 S 111.81 2.2 8.9142e-04
5333 1 1 1 1 20 PHE H 9.54 . 8.42 0.74 1.3015e-01
5333 1 1 1 1 20 PHE HA 4.65 . 4.62 0.58 9.5875e-01
5333 1 1 1 1 20 PHE HB2 3.34 . 2.99 0.37 3.4418e-01
5333 1 1 1 1 20 PHE HB3 2.74 . 2.97 0.38 5.4500e-01
5333 1 1 1 1 20 PHE HD1 7.14 . 6.91 0.82 7.7910e-01
5333 1 1 1 1 20 PHE HD2 4.89 . 6.89 0.86 2.0041e-02
5333 1 1 1 1 20 PHE HE1 0.80 M 6.95 0.82 6.3818e-14
5333 1 1 1 1 20 PHE HE2 3.84 S 6.94 0.86 3.1257e-04
5333 1 1 1 1 20 PHE HZ 4.55 . 6.92 0.8 3.0515e-03
5333 1 1 1 1 20 PHE N 128.2 . 120.69 4.18 7.2391e-02
5333 1 1 1 1 22 HIS H 7.59 . 8.25 0.74 3.7245e-01
5333 1 1 1 1 22 HIS HA 1.46 M 4.62 0.51 5.7887e-10
5333 1 1 1 1 22 HIS HB2 1.19 S 3.12 0.43 7.1769e-06
5333 1 1 1 1 22 HIS HB3 1.03 S 3.11 0.45 3.7965e-06
5333 1 1 1 1 22 HIS HD1 9.33 . 10.14 3.5 8.1698e-01
5333 1 1 1 1 22 HIS HD2 0.73 M 7.08 0.5 5.9130e-37
5333 1 1 1 1 22 HIS HE1 1.43 M 8.08 0.57 1.8867e-31
5333 1 1 1 1 22 HIS N 126.6 . 119.44 4.52 1.1318e-01
5333 1 1 1 1 22 HIS ND1 164.0 . 190.74 22.84 2.4170e-01
5333 1 1 1 1 24 THR H 5.76 M 8.27 0.62 5.1572e-05
5333 1 1 1 1 24 THR HA 3.27 . 4.48 0.5 1.5521e-02
5333 1 1 1 1 24 THR HB 2.61 S 4.17 0.37 2.4844e-05
5333 1 1 1 1 24 THR HG2 -0.18 S 1.16 0.28 1.7038e-06
5333 1 1 1 1 24 THR N 118.8 . 115.7 5.05 5.3931e-01
5333 1 1 1 1 25 HIS H 5.89 . 8.25 0.74 1.4267e-03
5333 1 1 1 1 25 HIS HA 3.14 . 4.62 0.51 3.7083e-03
5333 1 1 1 1 25 HIS HB2 0.77 S 3.12 0.43 4.6260e-08
5333 1 1 1 1 25 HIS HB3 2.30 . 3.11 0.45 7.1861e-02
5333 1 1 1 1 25 HIS HD1 6.80 . 10.14 3.5 3.3994e-01
5333 1 1 1 1 25 HIS HD2 1.04 M 7.08 0.5 1.3472e-33
5333 1 1 1 1 25 HIS HE1 1.65 M 8.08 0.57 1.6344e-29
5333 1 1 1 1 25 HIS N 116.9 . 119.44 4.52 5.7415e-01
5333 1 1 1 1 25 HIS ND1 162.2 . 190.74 22.84 2.1146e-01
5333 1 1 1 1 34 HIS H 6.44 . 8.25 0.74 1.4447e-02
5333 1 1 1 1 34 HIS HA 2.22 S 4.62 0.51 2.5277e-06
5333 1 1 1 1 34 HIS HB2 0.72 S 3.12 0.43 2.3860e-08
5333 1 1 1 1 34 HIS HB3 1.05 S 3.11 0.45 4.6994e-06
5333 1 1 1 1 34 HIS HD1 9.27 . 10.14 3.5 8.0369e-01
5333 1 1 1 1 34 HIS HD2 0.56 M 7.08 0.5 7.2457e-39
5333 1 1 1 1 34 HIS HE1 1.14 M 8.08 0.57 4.2013e-34
5333 1 1 1 1 34 HIS N 116.8 . 119.44 4.52 5.5917e-01
5333 1 1 1 1 34 HIS ND1 161.8 . 190.74 22.84 2.0513e-01
5333 1 1 1 1 35 HIS H 4.45 M 8.25 0.74 2.8194e-07
5333 1 1 1 1 35 HIS HA 3.01 . 4.62 0.51 1.5948e-03
5333 1 1 1 1 35 HIS HB2 0.21 M 3.12 0.43 1.3108e-11
5333 1 1 1 1 35 HIS HB3 -0.16 M 3.11 0.45 3.6847e-13
5333 1 1 1 1 35 HIS HD1 6.97 . 10.14 3.5 3.6509e-01
5333 1 1 1 1 35 HIS HD2 0.91 M 7.08 0.5 5.5156e-35
5333 1 1 1 1 35 HIS HE1 0.79 M 8.08 0.57 1.8774e-37
5333 1 1 1 1 35 HIS N 119.7 . 119.44 4.52 9.5413e-01
5333 1 1 1 1 35 HIS ND1 164.8 . 190.74 22.84 2.5607e-01
5333 1 1 1 1 41 GLU H 8.24 . 8.34 0.61 8.6978e-01
5333 1 1 1 1 41 GLU HA 3.79 . 4.26 0.43 2.7438e-01
5333 1 1 1 1 41 GLU HB2 1.44 . 2.04 0.22 6.3860e-03
5333 1 1 1 1 41 GLU HB3 1.59 . 2.04 0.23 5.0404e-02
5333 1 1 1 1 41 GLU HG2 0.60 M 2.31 0.21 3.8606e-16
5333 1 1 1 1 41 GLU HG3 -0.10 M 2.31 0.21 1.7377e-30
5333 1 1 1 1 41 GLU N 124.3 . 120.68 3.68 3.2527e-01
5333 1 1 1 1 52 HIS H 6.32 . 8.25 0.74 9.1044e-03
5333 1 1 1 1 52 HIS HA 3.28 . 4.62 0.51 8.6027e-03
5333 1 1 1 1 52 HIS HB2 1.40 S 3.12 0.43 6.3342e-05
5333 1 1 1 1 52 HIS HB3 1.16 S 3.11 0.45 1.4687e-05
5333 1 1 1 1 52 HIS HD1 7.41 . 10.14 3.5 4.3539e-01
5333 1 1 1 1 52 HIS HD2 0.81 M 7.08 0.5 4.5100e-36
5333 1 1 1 1 52 HIS HE1 1.12 M 8.08 0.57 2.7312e-34
5333 1 1 1 1 52 HIS N 122.5 . 119.44 4.52 4.9841e-01
5333 1 1 1 1 52 HIS ND1 162.9 . 190.74 22.84 2.2288e-01
5333 1 1 1 1 69 MET H 6.19 S 8.26 0.6 5.6059e-04
5333 1 1 1 1 69 MET HA 4.79 . 4.39 0.46 3.8454e-01
5333 1 1 1 1 69 MET HB2 -0.26 S 2.03 0.38 1.6774e-09
5333 1 1 1 1 69 MET HB3 0.57 S 2.01 0.36 6.3342e-05
5333 1 1 1 1 69 MET HG2 1.72 . 2.44 0.36 4.5500e-02
5333 1 1 1 1 69 MET HG3 1.92 . 2.41 0.4 2.2058e-01
5333 1 1 1 1 69 MET HE 1.62 . 1.86 0.47 6.0960e-01
5333 1 1 1 1 69 MET N 106.7 M 120.1 3.88 5.5314e-04
5333 1 1 1 1 70 HIS H 6.15 . 8.25 0.74 4.5420e-03
5333 1 1 1 1 70 HIS HA 2.75 S 4.62 0.51 2.4573e-04
5333 1 1 1 1 70 HIS HB2 0.39 S 3.12 0.43 2.1695e-10
5333 1 1 1 1 70 HIS HB3 1.10 S 3.11 0.45 7.9448e-06
5333 1 1 1 1 70 HIS HD1 7.37 . 10.14 3.5 4.2869e-01
5333 1 1 1 1 70 HIS HD2 0.19 M 7.08 0.5 3.3627e-43
5333 1 1 1 1 70 HIS HE1 0.57 M 8.08 0.57 1.2152e-39
5333 1 1 1 1 70 HIS N 109.8 . 119.44 4.52 3.2946e-02
5333 1 1 1 1 70 HIS ND1 164.7 . 190.74 22.84 2.5424e-01
5333 1 1 1 1 83 HIS H 7.61 . 8.25 0.74 3.8711e-01
5333 1 1 1 1 83 HIS HA 2.75 S 4.62 0.51 2.4573e-04
5333 1 1 1 1 83 HIS HB2 1.82 . 3.12 0.43 2.5007e-03
5333 1 1 1 1 83 HIS HB3 1.41 S 3.11 0.45 1.5823e-04
5333 1 1 1 1 83 HIS HD1 9.72 . 10.14 3.5 9.0448e-01
5333 1 1 1 1 83 HIS HD2 0.90 M 7.08 0.5 4.3016e-35
5333 1 1 1 1 83 HIS HE1 1.32 M 8.08 0.57 1.9178e-32
5333 1 1 1 1 83 HIS N 121.9 . 119.44 4.52 5.8627e-01
5333 1 1 1 1 83 HIS ND1 163.7 . 190.74 22.84 2.3646e-01
5333 1 1 1 1 106 HIS H 5.80 S 8.25 0.74 9.3026e-04
5333 1 1 1 1 106 HIS HA 3.87 . 4.62 0.51 1.4140e-01
5333 1 1 1 1 106 HIS HB2 1.32 S 3.12 0.43 2.8386e-05
5333 1 1 1 1 106 HIS HB3 1.26 S 3.11 0.45 3.9376e-05
5333 1 1 1 1 106 HIS HD1 9.32 . 10.14 3.5 8.1476e-01
5333 1 1 1 1 106 HIS HD2 0.86 M 7.08 0.5 1.5850e-35
5333 1 1 1 1 106 HIS HE1 2.07 M 8.08 0.57 5.4227e-26
5333 1 1 1 1 106 HIS N 115.0 . 119.44 4.52 3.2595e-01
5333 1 1 1 1 106 HIS ND1 164.4 . 190.74 22.84 2.4881e-01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5333
_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
5333 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
5333 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5333 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5333
_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_