data_AVS_bmrb_pdb_report_5745
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5745
_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 . . 5745 1
1 1 1 44 PRO Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HG2" 0.9928 5745 1
1 1 1 50 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5745 1
1 1 1 65 VAL Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB" 0.9996 5745 1
1 1 1 80 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5745 1
1 1 2 1 HEM UNSUPPORTED . . . . . . . 5745 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 CA 52.9 . 55.62 2.13 2.0160e-01 5745 1
1 1 1 29 LEU CB 42.9 . 42.31 1.88 7.5365e-01 5745 1
1 1 1 29 LEU CG 22.5 S 26.78 1.1 9.9869e-05 5745 1
1 1 1 29 LEU CD1 24.6 . 24.72 1.59 9.3984e-01 5745 1
1 1 1 29 LEU CD2 24.7 . 24.05 1.7 7.0220e-01 5745 1
1 1 1 29 LEU H 8.30 . 8.23 0.65 9.1424e-01 5745 1
1 1 1 29 LEU HA 4.23 . 4.32 0.47 8.4814e-01 5745 1
1 1 1 29 LEU HB2 1.00 . 1.61 0.34 7.2795e-02 5745 1
1 1 1 29 LEU HB3 0.16 S 1.52 0.36 1.5823e-04 5745 1
1 1 1 29 LEU HG -2.08 A 1.51 0.33 1.4548e-27 5745 1
1 1 1 29 LEU HD11 -0.13 . 0.75 0.28 1.6731e-03 5745 1
1 1 1 29 LEU HD12 -0.13 . 0.75 0.28 1.6731e-03 5745 1
1 1 1 29 LEU HD13 -0.13 . 0.75 0.28 1.6731e-03 5745 1
1 1 1 29 LEU HD21 -0.84 S 0.73 0.29 6.1703e-08 5745 1
1 1 1 29 LEU HD22 -0.84 S 0.73 0.29 6.1703e-08 5745 1
1 1 1 29 LEU HD23 -0.84 S 0.73 0.29 6.1703e-08 5745 1
1 1 1 29 LEU N 123.2 . 121.86 3.9 7.3115e-01 5745 1
1 1 1 44 PRO CA 64.2 . 63.33 1.52 5.6707e-01 5745 1
1 1 1 44 PRO CB 31.1 . 31.85 1.18 5.2504e-01 5745 1
1 1 1 44 PRO CG 27.7 . 27.17 1.09 6.2680e-01 5745 1
1 1 1 44 PRO CD 50.0 . 50.32 0.99 7.4652e-01 5745 1
1 1 1 44 PRO HA 4.04 . 4.4 0.33 2.7531e-01 5745 1
1 1 1 44 PRO HB2 0.64 S 2.08 0.35 3.8838e-05 5745 1
1 1 1 44 PRO HB3 -3.48 A 2 0.36 2.5183e-52 5745 1
1 1 1 44 PRO HG2 1.23 . 1.93 0.31 2.3942e-02 5745 1
1 1 1 44 PRO HG3 -0.58 S 1.9 0.33 5.6845e-14 5745 1
1 1 1 44 PRO HD2 4.28 . 3.65 0.35 7.1861e-02 5745 1
1 1 1 44 PRO HD3 0.28 S 3.61 0.39 1.3602e-17 5745 1
1 1 1 44 PRO N 120.0 . 134.16 6.62 3.2438e-02 5745 1
1 1 1 50 LEU C 175.1 . 176.99 1.98 3.3981e-01 5745 1
1 1 1 50 LEU CA 55.9 . 55.62 2.13 8.9542e-01 5745 1
1 1 1 50 LEU CB 41.6 . 42.31 1.88 7.0568e-01 5745 1
1 1 1 50 LEU CG 29.4 . 26.78 1.1 1.7227e-02 5745 1
1 1 1 50 LEU CD1 26.7 . 24.72 1.59 2.1303e-01 5745 1
1 1 1 50 LEU CD2 19.6 . 24.05 1.7 8.8538e-03 5745 1
1 1 1 50 LEU H 7.29 . 8.23 0.65 1.4813e-01 5745 1
1 1 1 50 LEU HA 3.04 . 4.32 0.47 6.4613e-03 5745 1
1 1 1 50 LEU HB2 2.68 . 1.61 0.34 1.6492e-03 5745 1
1 1 1 50 LEU HB3 0.73 . 1.52 0.36 2.8203e-02 5745 1
1 1 1 50 LEU HG 2.66 S 1.51 0.33 4.9242e-04 5745 1
1 1 1 50 LEU HD11 3.62 A 0.75 0.28 1.1834e-24 5745 1
1 1 1 50 LEU HD12 3.62 A 0.75 0.28 1.1834e-24 5745 1
1 1 1 50 LEU HD13 3.62 A 0.75 0.28 1.1834e-24 5745 1
1 1 1 50 LEU HD21 -2.58 A 0.73 0.29 3.5682e-30 5745 1
1 1 1 50 LEU HD22 -2.58 A 0.73 0.29 3.5682e-30 5745 1
1 1 1 50 LEU HD23 -2.58 A 0.73 0.29 3.5682e-30 5745 1
1 1 1 50 LEU N 116.9 . 121.86 3.9 2.0345e-01 5745 1
1 1 1 65 VAL C 177.8 . 175.62 1.9 2.5123e-01 5745 1
1 1 1 65 VAL CA 65.1 . 62.49 2.86 3.6146e-01 5745 1
1 1 1 65 VAL CB 33.8 . 32.73 1.79 5.5000e-01 5745 1
1 1 1 65 VAL CG1 23.2 . 21.49 1.36 2.0863e-01 5745 1
1 1 1 65 VAL CG2 23.0 . 21.26 1.56 2.6469e-01 5745 1
1 1 1 65 VAL H 8.03 . 8.29 0.67 6.9797e-01 5745 1
1 1 1 65 VAL HA 4.35 . 4.19 0.58 7.8265e-01 5745 1
1 1 1 65 VAL HB 4.56 A 1.98 0.32 7.4750e-16 5745 1
1 1 1 65 VAL HG11 2.78 A 0.83 0.26 6.3818e-14 5745 1
1 1 1 65 VAL HG12 2.78 A 0.83 0.26 6.3818e-14 5745 1
1 1 1 65 VAL HG13 2.78 A 0.83 0.26 6.3818e-14 5745 1
1 1 1 65 VAL HG21 1.52 . 0.8 0.28 1.0128e-02 5745 1
1 1 1 65 VAL HG22 1.52 . 0.8 0.28 1.0128e-02 5745 1
1 1 1 65 VAL HG23 1.52 . 0.8 0.28 1.0128e-02 5745 1
1 1 1 65 VAL N 116.5 . 121.14 4.54 3.0677e-01 5745 1
1 1 1 80 ILE C 175.8 . 175.85 1.92 9.7922e-01 5745 1
1 1 1 80 ILE CA 60.7 . 61.61 2.68 7.3419e-01 5745 1
1 1 1 80 ILE CB 39.4 . 38.63 2.02 7.0306e-01 5745 1
1 1 1 80 ILE CG1 25.6 . 27.71 1.68 2.0913e-01 5745 1
1 1 1 80 ILE CG2 18.4 . 17.53 1.36 5.2236e-01 5745 1
1 1 1 80 ILE CD1 12.0 . 13.43 1.67 3.9184e-01 5745 1
1 1 1 80 ILE H 8.55 . 8.28 0.68 6.9132e-01 5745 1
1 1 1 80 ILE HA 4.50 . 4.18 0.56 5.6771e-01 5745 1
1 1 1 80 ILE HB 1.79 . 1.78 0.29 9.7249e-01 5745 1
1 1 1 80 ILE HG12 0.11 . 1.28 0.4 3.4446e-03 5745 1
1 1 1 80 ILE HG13 -0.15 . 1.19 0.41 1.0820e-03 5745 1
1 1 1 80 ILE HG21 0.67 . 0.77 0.27 7.1111e-01 5745 1
1 1 1 80 ILE HG22 0.67 . 0.77 0.27 7.1111e-01 5745 1
1 1 1 80 ILE HG23 0.67 . 0.77 0.27 7.1111e-01 5745 1
1 1 1 80 ILE HD11 -1.20 A 0.68 0.29 9.0061e-11 5745 1
1 1 1 80 ILE HD12 -1.20 A 0.68 0.29 9.0061e-11 5745 1
1 1 1 80 ILE HD13 -1.20 A 0.68 0.29 9.0061e-11 5745 1
1 1 1 80 ILE N 120.2 . 121.46 4.28 7.6846e-01 5745 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 ALA 0.68 5745 1
1 1 1 29 LEU GLY 0.28 5745 1
1 1 1 29 LEU LEU 0.01 5745 1
1 1 1 44 PRO PRO 0.99 5745 1
1 1 1 50 LEU ARG 0.51 5745 1
1 1 1 50 LEU ALA 0.45 5745 1
1 1 1 50 LEU LEU 0.01 5745 1
1 1 1 65 VAL VAL 0.99 5745 1
1 1 1 80 ILE ILE 0.99 5745 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5745
_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 5745 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 5745 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 5745 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5745
_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_