data_AVS_bmrb_pdb_report_4553
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4553
_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
4553 1 1 1 1 18 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . .
4553 1 1 1 1 31 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . .
4553 1 1 1 1 45 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9993
4553 1 1 1 1 79 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . .
4553 1 1 1 1 125 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944
4553 1 1 1 1 125 ILE . . . . . . "CG1 > CD1" 0.9935
4553 1 1 1 1 129 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970
4553 1 1 1 1 129 LYS . . . . . . "HE3 > HB2" 0.9970
4553 1 1 1 1 129 LYS . . . . . . "HE2 > HB3" 0.9957
4553 1 1 1 1 129 LYS . . . . . . "HE3 > HB3" 0.9974
4553 1 1 1 1 134 TYR Anomalous Suspicious 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
4553 1 1 1 1 18 SER CA 58.7 . 58.57 2.12 9.5110e-01
4553 1 1 1 1 18 SER CB 61.6 . 63.8 1.57 1.6113e-01
4553 1 1 1 1 18 SER H 6.86 . 8.29 0.62 2.1085e-02
4553 1 1 1 1 18 SER HA 4.12 . 4.51 0.43 3.6442e-01
4553 1 1 1 1 18 SER HB2 4.14 . 3.88 0.29 3.6996e-01
4553 1 1 1 1 18 SER HB3 3.72 . 3.87 0.31 6.2848e-01
4553 1 1 1 1 18 SER HG 10.92 M 5.33 1.16 1.4430e-06
4553 1 1 1 1 18 SER N 111.6 . 116.3 3.95 2.3410e-01
4553 1 1 1 1 31 MET CA 59.2 . 56.16 2.34 1.9389e-01
4553 1 1 1 1 31 MET CB 33.0 . 32.9 2.23 9.6423e-01
4553 1 1 1 1 31 MET CG 30.7 . 32.07 1.45 3.4475e-01
4553 1 1 1 1 31 MET CE 17.5 . 17.21 3.42 9.3242e-01
4553 1 1 1 1 31 MET H 7.36 . 8.26 0.6 1.3361e-01
4553 1 1 1 1 31 MET HA 2.63 M 4.39 0.46 1.3020e-04
4553 1 1 1 1 31 MET HB2 1.69 . 2.03 0.38 3.7093e-01
4553 1 1 1 1 31 MET HB3 0.59 S 2.01 0.36 7.9985e-05
4553 1 1 1 1 31 MET HG2 2.20 . 2.44 0.36 5.0499e-01
4553 1 1 1 1 31 MET HG3 0.72 S 2.41 0.4 2.3894e-05
4553 1 1 1 1 31 MET HE 1.71 . 1.86 0.47 7.4961e-01
4553 1 1 1 1 31 MET N 118.7 . 120.1 3.88 7.1823e-01
4553 1 1 1 1 45 PHE CA 56.8 . 58.25 2.73 5.9532e-01
4553 1 1 1 1 45 PHE CB 45.1 . 39.95 2.04 1.1586e-02
4553 1 1 1 1 45 PHE CD1 133.2 . 131.38 1.38 1.8722e-01
4553 1 1 1 1 45 PHE CD2 133.2 . 131.33 1.48 2.0640e-01
4553 1 1 1 1 45 PHE CE1 130.4 . 130.48 1.29 9.5055e-01
4553 1 1 1 1 45 PHE CE2 130.4 . 130.6 0.97 8.3665e-01
4553 1 1 1 1 45 PHE CZ 130.2 . 129.11 1.68 5.1646e-01
4553 1 1 1 1 45 PHE H 5.48 M 8.42 0.74 7.0981e-05
4553 1 1 1 1 45 PHE HA 6.23 . 4.62 0.58 5.5056e-03
4553 1 1 1 1 45 PHE HB2 3.16 . 2.99 0.37 6.4590e-01
4553 1 1 1 1 45 PHE HB3 2.24 . 2.97 0.38 5.4725e-02
4553 1 1 1 1 45 PHE HD1 6.43 . 6.91 0.82 5.5830e-01
4553 1 1 1 1 45 PHE HD2 6.43 . 6.89 0.86 5.9273e-01
4553 1 1 1 1 45 PHE HE1 6.98 . 6.95 0.82 9.7082e-01
4553 1 1 1 1 45 PHE HE2 6.98 . 6.94 0.86 9.6290e-01
4553 1 1 1 1 45 PHE HZ 7.07 . 6.92 0.8 8.5127e-01
4553 1 1 1 1 45 PHE N 117.7 . 120.69 4.18 4.7442e-01
4553 1 1 1 1 79 MET CA 60.6 . 56.16 2.34 5.7771e-02
4553 1 1 1 1 79 MET CB 33.5 . 32.9 2.23 7.8788e-01
4553 1 1 1 1 79 MET CG 35.0 . 32.07 1.45 4.3312e-02
4553 1 1 1 1 79 MET CE 18.8 . 17.21 3.42 6.4199e-01
4553 1 1 1 1 79 MET H 9.32 . 8.26 0.6 7.7284e-02
4553 1 1 1 1 79 MET HA 3.68 . 4.39 0.46 1.2271e-01
4553 1 1 1 1 79 MET HB2 1.87 . 2.03 0.38 6.7372e-01
4553 1 1 1 1 79 MET HB3 1.80 . 2.01 0.36 5.5967e-01
4553 1 1 1 1 79 MET HG2 2.72 . 2.44 0.36 4.3670e-01
4553 1 1 1 1 79 MET HG3 2.46 . 2.41 0.4 9.0052e-01
4553 1 1 1 1 79 MET HE 1.78 . 1.86 0.47 8.6484e-01
4553 1 1 1 1 79 MET N 131.8 M 120.1 3.88 2.5659e-03
4553 1 1 1 1 125 ILE CA 60.1 . 61.59 2.78 5.9198e-01
4553 1 1 1 1 125 ILE CB 38.1 . 38.58 2.09 8.1835e-01
4553 1 1 1 1 125 ILE CG1 15.7 S 27.65 2.32 2.5929e-07
4553 1 1 1 1 125 ILE CG2 27.1 M 17.36 1.6 1.1469e-09
4553 1 1 1 1 125 ILE CD1 19.5 . 13.41 1.91 1.4302e-03
4553 1 1 1 1 125 ILE H 8.93 . 8.26 0.71 3.4534e-01
4553 1 1 1 1 125 ILE HA 4.94 . 4.2 0.56 1.8636e-01
4553 1 1 1 1 125 ILE HB 2.14 . 1.8 0.31 2.7274e-01
4553 1 1 1 1 125 ILE HG2 0.98 . 0.8 0.29 5.3480e-01
4553 1 1 1 1 125 ILE HG12 1.42 . 1.3 0.4 7.6418e-01
4553 1 1 1 1 125 ILE HG13 1.06 . 1.24 0.4 6.5271e-01
4553 1 1 1 1 125 ILE HD1 0.92 . 0.7 0.3 4.6336e-01
4553 1 1 1 1 125 ILE N 115.4 . 121.6 4.72 1.8899e-01
4553 1 1 1 1 129 LYS CA 59.5 . 56.84 2.25 2.3712e-01
4553 1 1 1 1 129 LYS CB 32.2 . 32.83 1.88 7.3754e-01
4553 1 1 1 1 129 LYS CG 23.8 . 24.91 1.31 3.9681e-01
4553 1 1 1 1 129 LYS CD 29.1 . 28.78 1.39 8.1792e-01
4553 1 1 1 1 129 LYS CE 41.8 . 41.78 0.98 9.8372e-01
4553 1 1 1 1 129 LYS H 7.25 . 8.22 0.64 1.2961e-01
4553 1 1 1 1 129 LYS HA 3.95 . 4.28 0.45 4.6336e-01
4553 1 1 1 1 129 LYS HB2 3.95 M 1.79 0.25 5.6213e-18
4553 1 1 1 1 129 LYS HB3 3.95 M 1.78 0.26 7.0522e-17
4553 1 1 1 1 129 LYS HG2 1.42 . 1.38 0.27 8.8223e-01
4553 1 1 1 1 129 LYS HG3 1.42 . 1.37 0.29 8.6311e-01
4553 1 1 1 1 129 LYS HD2 1.66 . 1.61 0.25 8.4148e-01
4553 1 1 1 1 129 LYS HD3 1.66 . 1.61 0.25 8.4148e-01
4553 1 1 1 1 129 LYS HE2 2.96 . 2.93 0.2 8.8076e-01
4553 1 1 1 1 129 LYS HE3 2.96 . 2.93 0.2 8.8076e-01
4553 1 1 1 1 129 LYS N 119.7 . 121.16 4.11 7.2242e-01
4553 1 1 1 1 134 TYR CA 56.7 . 58.02 2.64 6.1707e-01
4553 1 1 1 1 134 TYR CB 42.0 . 39.16 2.23 2.0283e-01
4553 1 1 1 1 134 TYR CD1 132.7 . 132.54 1.35 9.0566e-01
4553 1 1 1 1 134 TYR CD2 132.7 . 132.26 1.99 8.2501e-01
4553 1 1 1 1 134 TYR CE1 118.1 . 117.81 2.09 8.8964e-01
4553 1 1 1 1 134 TYR CE2 118.1 . 117.91 2.6 9.4175e-01
4553 1 1 1 1 134 TYR CZ 130.0 M 156.37 2.5 5.1890e-26
4553 1 1 1 1 134 TYR H 8.97 . 8.37 0.75 4.2371e-01
4553 1 1 1 1 134 TYR HA 5.53 . 4.63 0.56 1.0802e-01
4553 1 1 1 1 134 TYR HB2 3.10 . 2.91 0.37 6.0759e-01
4553 1 1 1 1 134 TYR HB3 2.86 . 2.91 0.37 8.9251e-01
4553 1 1 1 1 134 TYR HD1 6.97 . 6.87 0.65 8.7773e-01
4553 1 1 1 1 134 TYR HD2 6.97 . 6.86 0.68 8.7149e-01
4553 1 1 1 1 134 TYR HE1 6.54 . 6.64 0.58 8.6311e-01
4553 1 1 1 1 134 TYR HE2 6.54 . 6.63 0.61 8.8271e-01
4553 1 1 1 1 134 TYR N 125.9 . 120.79 4.69 2.7591e-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
4553 1 1 1 1 18 SER SER 0.99
4553 1 1 1 1 31 MET MET 0.91
4553 1 1 1 1 31 MET ILE 0.06
4553 1 1 1 1 31 MET ALA 0.01
4553 1 1 1 1 45 PHE GLY 0.88
4553 1 1 1 1 45 PHE PHE 0.11
4553 1 1 1 1 79 MET MET 0.7
4553 1 1 1 1 79 MET ILE 0.28
4553 1 1 1 1 79 MET ALA 0.01
4553 1 1 1 1 125 ILE ALA 0.78
4553 1 1 1 1 125 ILE MET 0.1
4553 1 1 1 1 125 ILE VAL 0.1
4553 1 1 1 1 129 LYS LYS 0.65
4553 1 1 1 1 129 LYS ARG 0.28
4553 1 1 1 1 129 LYS MET 0.05
4553 1 1 1 1 129 LYS GLY 0.01
4553 1 1 1 1 134 TYR GLY 0.99
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4553
_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
4553 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
4553 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
4553 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4553
_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_