data_AVS_bmrb_pdb_report_17076
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17076
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 48 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17076 1
1 1 1 73 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17076 1
1 1 1 82 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17076 1
1 1 1 99 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17076 1
1 1 1 125 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17076 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 48 THR C 176.924 . 174.6 1.8 1.9666e-01 17076 1
1 1 1 48 THR CA 65.767 . 62.15 2.72 1.8359e-01 17076 1
1 1 1 48 THR CB 67.556 . 69.64 1.7 2.2024e-01 17076 1
1 1 1 48 THR CG2 22.595 . 21.44 1.39 4.0601e-01 17076 1
1 1 1 48 THR H 11.340 A 8.27 0.62 7.3601e-07 17076 1
1 1 1 48 THR HA 3.992 . 4.48 0.5 3.2906e-01 17076 1
1 1 1 48 THR HB 3.502 . 4.17 0.37 7.1011e-02 17076 1
1 1 1 48 THR HG21 0.199 S 1.16 0.28 5.9883e-04 17076 1
1 1 1 48 THR HG22 0.199 S 1.16 0.28 5.9883e-04 17076 1
1 1 1 48 THR HG23 0.199 S 1.16 0.28 5.9883e-04 17076 1
1 1 1 48 THR N 121.671 . 115.7 5.05 2.3706e-01 17076 1
1 1 1 73 ALA C 177.309 . 177.8 2.18 8.2180e-01 17076 1
1 1 1 73 ALA CA 54.776 . 53.16 2.06 4.3277e-01 17076 1
1 1 1 73 ALA CB 18.152 . 18.9 1.85 6.8597e-01 17076 1
1 1 1 73 ALA H 8.293 . 8.2 0.6 8.7682e-01 17076 1
1 1 1 73 ALA HA 1.891 A 4.26 0.42 1.6958e-08 17076 1
1 1 1 73 ALA HB1 -0.274 S 1.38 0.25 3.6905e-11 17076 1
1 1 1 73 ALA HB2 -0.274 S 1.38 0.25 3.6905e-11 17076 1
1 1 1 73 ALA HB3 -0.274 S 1.38 0.25 3.6905e-11 17076 1
1 1 1 73 ALA N 130.736 . 123.23 3.7 4.2494e-02 17076 1
1 1 1 82 LEU C 176.539 . 176.97 2.09 8.3662e-01 17076 1
1 1 1 82 LEU CA 55.449 . 55.65 2.21 9.2753e-01 17076 1
1 1 1 82 LEU CB 43.134 . 42.37 1.86 6.8125e-01 17076 1
1 1 1 82 LEU CG 28.410 . 26.77 1.25 1.8952e-01 17076 1
1 1 1 82 LEU CD1 27.920 . 24.73 1.71 6.2112e-02 17076 1
1 1 1 82 LEU CD2 28.680 A 24.1 1.78 1.0081e-02 17076 1
1 1 1 82 LEU H 9.821 . 8.22 0.65 1.3775e-02 17076 1
1 1 1 82 LEU HA 5.072 . 4.32 0.47 1.0960e-01 17076 1
1 1 1 82 LEU HB2 1.392 . 1.63 0.34 4.8393e-01 17076 1
1 1 1 82 LEU HB3 2.206 . 1.57 0.36 7.7284e-02 17076 1
1 1 1 82 LEU HG 1.810 . 1.54 0.33 4.1325e-01 17076 1
1 1 1 82 LEU HD11 0.820 . 0.77 0.27 8.5308e-01 17076 1
1 1 1 82 LEU HD12 0.820 . 0.77 0.27 8.5308e-01 17076 1
1 1 1 82 LEU HD13 0.820 . 0.77 0.27 8.5308e-01 17076 1
1 1 1 82 LEU HD21 1.172 . 0.76 0.28 1.4118e-01 17076 1
1 1 1 82 LEU HD22 1.172 . 0.76 0.28 1.4118e-01 17076 1
1 1 1 82 LEU HD23 1.172 . 0.76 0.28 1.4118e-01 17076 1
1 1 1 82 LEU N 129.000 . 121.98 4.07 8.4561e-02 17076 1
1 1 1 99 PHE C 175.384 . 175.49 2.13 9.6031e-01 17076 1
1 1 1 99 PHE CA 56.760 . 58.25 2.73 5.8521e-01 17076 1
1 1 1 99 PHE CB 42.500 . 39.95 2.04 2.1130e-01 17076 1
1 1 1 99 PHE CD1 131.500 . 131.38 1.38 9.3071e-01 17076 1
1 1 1 99 PHE CE1 134.535 A 130.48 1.29 1.6699e-03 17076 1
1 1 1 99 PHE H 8.332 . 8.42 0.74 9.0534e-01 17076 1
1 1 1 99 PHE HA 5.904 . 4.62 0.58 2.6843e-02 17076 1
1 1 1 99 PHE HB2 2.692 . 2.99 0.37 4.2059e-01 17076 1
1 1 1 99 PHE HB3 3.518 . 2.97 0.38 1.4927e-01 17076 1
1 1 1 99 PHE HD1 7.168 . 6.91 0.82 7.5304e-01 17076 1
1 1 1 99 PHE HE1 5.910 . 6.95 0.82 2.0469e-01 17076 1
1 1 1 99 PHE N 129.893 . 120.69 4.18 2.7688e-02 17076 1
1 1 1 125 ARG C 179.387 . 176.49 2.16 1.7985e-01 17076 1
1 1 1 125 ARG CA 58.990 . 56.95 2.41 3.9729e-01 17076 1
1 1 1 125 ARG CB 26.620 . 30.66 1.77 2.2461e-02 17076 1
1 1 1 125 ARG CG 27.786 . 27.31 1.65 7.7298e-01 17076 1
1 1 1 125 ARG CD 42.561 . 43.1 1.1 6.2413e-01 17076 1
1 1 1 125 ARG H 7.380 . 8.24 0.6 1.5176e-01 17076 1
1 1 1 125 ARG HA 3.548 . 4.27 0.44 1.0082e-01 17076 1
1 1 1 125 ARG HB2 -0.600 A 1.79 0.28 1.3929e-17 17076 1
1 1 1 125 ARG HB3 0.710 S 1.78 0.28 1.3268e-04 17076 1
1 1 1 125 ARG HG2 1.024 . 1.58 0.27 3.9469e-02 17076 1
1 1 1 125 ARG HG3 1.212 . 1.58 0.27 1.7289e-01 17076 1
1 1 1 125 ARG HD2 2.230 S 3.13 0.23 9.1140e-05 17076 1
1 1 1 125 ARG HD3 2.038 S 3.13 0.22 6.9185e-07 17076 1
1 1 1 125 ARG N 118.880 . 120.61 3.9 6.5734e-01 17076 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 48 THR THR 0.95 17076 1
1 1 1 48 THR CYS 0.04 17076 1
1 1 1 73 ALA MET 0.5 17076 1
1 1 1 73 ALA ALA 0.42 17076 1
1 1 1 73 ALA CYS 0.02 17076 1
1 1 1 73 ALA ILE 0.02 17076 1
1 1 1 82 LEU ARG 0.49 17076 1
1 1 1 82 LEU CYS 0.38 17076 1
1 1 1 82 LEU GLY 0.07 17076 1
1 1 1 82 LEU LEU 0.02 17076 1
1 1 1 82 LEU LYS 0.01 17076 1
1 1 1 99 PHE CYS 0.51 17076 1
1 1 1 99 PHE TYR 0.4 17076 1
1 1 1 99 PHE GLY 0.05 17076 1
1 1 1 99 PHE PHE 0.02 17076 1
1 1 1 125 ARG CYS 0.35 17076 1
1 1 1 125 ARG LYS 0.26 17076 1
1 1 1 125 ARG LEU 0.23 17076 1
1 1 1 125 ARG ARG 0.11 17076 1
1 1 1 125 ARG GLY 0.03 17076 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17076
_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.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 17076 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17076 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17076 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17076
_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_