data_AVS_bmrb_pdb_report_5880
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5880
_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
5880 1 1 1 1 55 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5880 1 1 1 1 56 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5880 1 1 1 1 80 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5880 1 1 1 1 81 GLN Anomalous Consistent Consistent Anomalous Consistent 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
5880 1 1 1 1 55 GLY C 183.042 M 174.04 1.94 3.4806e-06
5880 1 1 1 1 55 GLY CA 44.273 . 45.33 1.42 4.5666e-01
5880 1 1 1 1 55 GLY H 8.044 . 8.34 0.74 6.8916e-01
5880 1 1 1 1 55 GLY HA2 3.840 . 3.95 0.4 7.8332e-01
5880 1 1 1 1 55 GLY HA3 2.971 . 3.93 0.4 1.6507e-02
5880 1 1 1 1 55 GLY N 106.973 . 109.91 4.29 4.9359e-01
5880 1 1 1 1 56 THR CA 59.307 . 62.15 2.72 2.9592e-01
5880 1 1 1 1 56 THR CB 68.177 . 69.64 1.7 3.8947e-01
5880 1 1 1 1 56 THR CG2 19.597 . 21.44 1.39 1.8487e-01
5880 1 1 1 1 56 THR H 5.320 M 8.27 0.62 1.9546e-06
5880 1 1 1 1 56 THR HA 4.060 . 4.48 0.5 4.0091e-01
5880 1 1 1 1 56 THR HB 3.361 . 4.17 0.37 2.8780e-02
5880 1 1 1 1 56 THR HG1 6.061 . 4.4 1.92 3.8698e-01
5880 1 1 1 1 56 THR HG2 0.132 S 1.16 0.28 2.4120e-04
5880 1 1 1 1 56 THR N 108.986 . 115.7 5.05 1.8368e-01
5880 1 1 1 1 80 GLN C 177.914 . 176.39 1.96 4.3683e-01
5880 1 1 1 1 80 GLN CA 56.208 . 56.62 2.19 8.5078e-01
5880 1 1 1 1 80 GLN CB 30.583 . 29.1 1.97 4.5158e-01
5880 1 1 1 1 80 GLN CG 32.182 . 33.72 1.1 1.6206e-01
5880 1 1 1 1 80 GLN H 7.511 . 8.22 0.62 2.5281e-01
5880 1 1 1 1 80 GLN HA 4.164 . 4.28 0.44 7.9206e-01
5880 1 1 1 1 80 GLN HB2 1.894 . 2.05 0.28 5.7743e-01
5880 1 1 1 1 80 GLN HB3 2.119 . 2.04 0.29 7.8530e-01
5880 1 1 1 1 80 GLN HG2 0.043 M 2.32 0.29 4.1036e-15
5880 1 1 1 1 80 GLN HG3 1.690 . 2.32 0.29 2.9824e-02
5880 1 1 1 1 80 GLN HE21 6.376 . 7.17 0.46 8.4332e-02
5880 1 1 1 1 80 GLN HE22 6.860 . 7.07 0.49 6.6823e-01
5880 1 1 1 1 80 GLN N 116.626 . 119.92 4.01 4.1139e-01
5880 1 1 1 1 80 GLN NE2 108.504 . 111.81 2.2 1.3291e-01
5880 1 1 1 1 81 GLN CA 60.226 . 56.62 2.19 9.9645e-02
5880 1 1 1 1 81 GLN CB 25.388 . 29.1 1.97 5.9529e-02
5880 1 1 1 1 81 GLN CG 33.696 . 33.72 1.1 9.8259e-01
5880 1 1 1 1 81 GLN H 7.414 . 8.22 0.62 1.9360e-01
5880 1 1 1 1 81 GLN HA 3.705 . 4.28 0.44 1.9127e-01
5880 1 1 1 1 81 GLN HB2 1.753 . 2.05 0.28 2.8882e-01
5880 1 1 1 1 81 GLN HB3 2.202 . 2.04 0.29 5.7642e-01
5880 1 1 1 1 81 GLN HG2 2.078 . 2.32 0.29 4.0401e-01
5880 1 1 1 1 81 GLN HG3 0.185 M 2.32 0.29 1.8108e-13
5880 1 1 1 1 81 GLN HE21 6.902 . 7.17 0.46 5.6016e-01
5880 1 1 1 1 81 GLN HE22 6.985 . 7.07 0.49 8.6228e-01
5880 1 1 1 1 81 GLN N 121.343 . 119.92 4.01 7.2269e-01
5880 1 1 1 1 81 GLN NE2 108.504 . 111.81 2.2 1.3291e-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
5880 1 1 1 1 55 GLY GLY 0.35
5880 1 1 1 1 55 GLY LEU 0.23
5880 1 1 1 1 55 GLY ARG 0.22
5880 1 1 1 1 55 GLY CYS 0.1
5880 1 1 1 1 55 GLY PHE 0.02
5880 1 1 1 1 55 GLY ASP 0.02
5880 1 1 1 1 55 GLY TYR 0.01
5880 1 1 1 1 56 THR THR 0.72
5880 1 1 1 1 56 THR CYS 0.2
5880 1 1 1 1 56 THR SER 0.04
5880 1 1 1 1 56 THR ALA 0.02
5880 1 1 1 1 80 GLN CYS 0.4
5880 1 1 1 1 80 GLN LYS 0.26
5880 1 1 1 1 80 GLN GLN 0.2
5880 1 1 1 1 80 GLN ARG 0.08
5880 1 1 1 1 80 GLN GLU 0.03
5880 1 1 1 1 81 GLN CYS 0.43
5880 1 1 1 1 81 GLN LYS 0.27
5880 1 1 1 1 81 GLN ARG 0.06
5880 1 1 1 1 81 GLN VAL 0.06
5880 1 1 1 1 81 GLN GLN 0.06
5880 1 1 1 1 81 GLN ILE 0.05
5880 1 1 1 1 81 GLN PRO 0.03
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5880
_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
5880 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
5880 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5880 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5880
_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_