data_AVS_bmrb_pdb_report_6921
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6921
_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 29 LEU Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 6921 1
1 1 1 44 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD3 > HG2" 0.9928 6921 1
1 1 1 50 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6921 1
1 1 1 65 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6921 1
1 1 1 80 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6921 1
1 1 2 1 HEM UNSUPPORTED . . . . . . . 6921 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 29 LEU C 177.321 . 176.99 1.98 8.6724e-01 6921 1
1 1 1 29 LEU CA 53.408 . 55.62 2.13 2.9904e-01 6921 1
1 1 1 29 LEU CB 43.504 . 42.31 1.88 5.2536e-01 6921 1
1 1 1 29 LEU CG 23.058 S 26.78 1.1 7.1533e-04 6921 1
1 1 1 29 LEU CD1 24.811 . 24.72 1.59 9.5436e-01 6921 1
1 1 1 29 LEU CD2 24.940 . 24.05 1.7 6.0061e-01 6921 1
1 1 1 29 LEU H 8.385 . 8.23 0.65 8.1152e-01 6921 1
1 1 1 29 LEU HA 4.391 . 4.32 0.47 8.7993e-01 6921 1
1 1 1 29 LEU HB2 1.262 . 1.61 0.34 3.0606e-01 6921 1
1 1 1 29 LEU HB3 0.203 S 1.52 0.36 2.5386e-04 6921 1
1 1 1 29 LEU HG -1.954 A 1.51 0.33 8.9198e-26 6921 1
1 1 1 29 LEU HD11 -0.059 . 0.75 0.28 3.8612e-03 6921 1
1 1 1 29 LEU HD12 -0.059 . 0.75 0.28 3.8612e-03 6921 1
1 1 1 29 LEU HD13 -0.059 . 0.75 0.28 3.8612e-03 6921 1
1 1 1 29 LEU HD21 -0.776 S 0.73 0.29 2.0682e-07 6921 1
1 1 1 29 LEU HD22 -0.776 S 0.73 0.29 2.0682e-07 6921 1
1 1 1 29 LEU HD23 -0.776 S 0.73 0.29 2.0682e-07 6921 1
1 1 1 29 LEU N 121.490 . 121.86 3.9 9.2442e-01 6921 1
1 1 1 44 PRO CA 64.813 . 63.33 1.52 3.2923e-01 6921 1
1 1 1 44 PRO CB 31.622 . 31.85 1.18 8.4679e-01 6921 1
1 1 1 44 PRO CG 28.259 . 27.17 1.09 3.1775e-01 6921 1
1 1 1 44 PRO CD 50.676 . 50.32 0.99 7.1915e-01 6921 1
1 1 1 44 PRO HA 4.064 . 4.4 0.33 3.0859e-01 6921 1
1 1 1 44 PRO HB2 0.783 S 2.08 0.35 2.1080e-04 6921 1
1 1 1 44 PRO HB3 -3.193 A 2 0.36 3.6027e-47 6921 1
1 1 1 44 PRO HG2 1.357 . 1.93 0.31 6.4547e-02 6921 1
1 1 1 44 PRO HG3 -0.316 S 1.9 0.33 1.8787e-11 6921 1
1 1 1 44 PRO HD2 4.405 . 3.65 0.35 3.0995e-02 6921 1
1 1 1 44 PRO HD3 0.686 S 3.61 0.39 6.5078e-14 6921 1
1 1 1 50 LEU C 177.764 . 176.99 1.98 6.9586e-01 6921 1
1 1 1 50 LEU CA 56.407 . 55.62 2.13 7.1177e-01 6921 1
1 1 1 50 LEU CB 41.943 . 42.31 1.88 8.4523e-01 6921 1
1 1 1 50 LEU CG 29.415 . 26.78 1.1 1.6600e-02 6921 1
1 1 1 50 LEU CD1 26.836 . 24.72 1.59 1.8325e-01 6921 1
1 1 1 50 LEU CD2 19.797 . 24.05 1.7 1.2358e-02 6921 1
1 1 1 50 LEU H 7.285 . 8.23 0.65 1.4599e-01 6921 1
1 1 1 50 LEU HA 3.153 . 4.32 0.47 1.3029e-02 6921 1
1 1 1 50 LEU HB2 2.656 . 1.61 0.34 2.0947e-03 6921 1
1 1 1 50 LEU HB3 0.787 . 1.52 0.36 4.1739e-02 6921 1
1 1 1 50 LEU HG 2.471 . 1.51 0.33 3.5898e-03 6921 1
1 1 1 50 LEU HD11 3.376 A 0.75 0.28 6.6873e-21 6921 1
1 1 1 50 LEU HD12 3.376 A 0.75 0.28 6.6873e-21 6921 1
1 1 1 50 LEU HD13 3.376 A 0.75 0.28 6.6873e-21 6921 1
1 1 1 50 LEU HD21 -2.435 A 0.73 0.29 9.9036e-28 6921 1
1 1 1 50 LEU HD22 -2.435 A 0.73 0.29 9.9036e-28 6921 1
1 1 1 50 LEU HD23 -2.435 A 0.73 0.29 9.9036e-28 6921 1
1 1 1 50 LEU N 115.898 . 121.86 3.9 1.2633e-01 6921 1
1 1 1 65 VAL C 177.777 . 175.62 1.9 2.5627e-01 6921 1
1 1 1 65 VAL CA 65.630 . 62.49 2.86 2.7225e-01 6921 1
1 1 1 65 VAL CB 33.995 . 32.73 1.79 4.7975e-01 6921 1
1 1 1 65 VAL CG1 23.029 . 21.49 1.36 2.5780e-01 6921 1
1 1 1 65 VAL CG2 23.242 . 21.26 1.56 2.0390e-01 6921 1
1 1 1 65 VAL H 8.115 . 8.29 0.67 7.9394e-01 6921 1
1 1 1 65 VAL HA 4.432 . 4.19 0.58 6.7650e-01 6921 1
1 1 1 65 VAL HB 4.317 A 1.98 0.32 2.8116e-13 6921 1
1 1 1 65 VAL HG11 2.484 S 0.83 0.26 1.9974e-10 6921 1
1 1 1 65 VAL HG12 2.484 S 0.83 0.26 1.9974e-10 6921 1
1 1 1 65 VAL HG13 2.484 S 0.83 0.26 1.9974e-10 6921 1
1 1 1 65 VAL HG21 1.751 S 0.8 0.28 6.8271e-04 6921 1
1 1 1 65 VAL HG22 1.751 S 0.8 0.28 6.8271e-04 6921 1
1 1 1 65 VAL HG23 1.751 S 0.8 0.28 6.8271e-04 6921 1
1 1 1 65 VAL N 115.026 . 121.14 4.54 1.7808e-01 6921 1
1 1 1 80 ILE C 175.791 . 175.85 1.92 9.7549e-01 6921 1
1 1 1 80 ILE CA 60.868 . 61.61 2.68 7.8188e-01 6921 1
1 1 1 80 ILE CB 39.884 . 38.63 2.02 5.3474e-01 6921 1
1 1 1 80 ILE CG1 25.784 . 27.71 1.68 2.5162e-01 6921 1
1 1 1 80 ILE CG2 18.617 . 17.53 1.36 4.2414e-01 6921 1
1 1 1 80 ILE CD1 12.061 . 13.43 1.67 4.1235e-01 6921 1
1 1 1 80 ILE H 8.565 . 8.28 0.68 6.7513e-01 6921 1
1 1 1 80 ILE HA 4.557 . 4.18 0.56 5.0081e-01 6921 1
1 1 1 80 ILE HB 1.761 . 1.78 0.29 9.4776e-01 6921 1
1 1 1 80 ILE HG12 0.162 . 1.28 0.4 5.1900e-03 6921 1
1 1 1 80 ILE HG13 -0.088 . 1.19 0.41 1.8266e-03 6921 1
1 1 1 80 ILE HG21 0.683 . 0.77 0.27 7.4728e-01 6921 1
1 1 1 80 ILE HG22 0.683 . 0.77 0.27 7.4728e-01 6921 1
1 1 1 80 ILE HG23 0.683 . 0.77 0.27 7.4728e-01 6921 1
1 1 1 80 ILE HD11 -1.171 A 0.68 0.29 1.7393e-10 6921 1
1 1 1 80 ILE HD12 -1.171 A 0.68 0.29 1.7393e-10 6921 1
1 1 1 80 ILE HD13 -1.171 A 0.68 0.29 1.7393e-10 6921 1
1 1 1 80 ILE N 119.003 . 121.46 4.28 5.6592e-01 6921 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 29 LEU GLY 0.6 6921 1
1 1 1 29 LEU ALA 0.3 6921 1
1 1 1 29 LEU LEU 0.07 6921 1
1 1 1 29 LEU ARG 0.01 6921 1
1 1 1 44 PRO PRO 0.99 6921 1
1 1 1 50 LEU ARG 0.7 6921 1
1 1 1 50 LEU ALA 0.25 6921 1
1 1 1 50 LEU LEU 0.01 6921 1
1 1 1 50 LEU GLY 0.01 6921 1
1 1 1 65 VAL VAL 0.99 6921 1
1 1 1 80 ILE ILE 0.99 6921 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6921
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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 6921 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 6921 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 6921 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6921
_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_