data_AVS_bmrb_pdb_report_6565
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6565
_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
6565 1 1 1 1 49 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6565 1 1 1 1 72 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6565 1 1 1 1 103 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6565 1 1 1 1 139 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6565 1 1 1 1 162 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6565 1 1 1 1 180 HIS Anomalous Consistent 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
6565 1 1 1 1 49 ARG C 176.2 . 176.49 2.16 8.9320e-01
6565 1 1 1 1 49 ARG CA 57.2 . 56.95 2.41 9.1738e-01
6565 1 1 1 1 49 ARG CB 29.8 . 30.66 1.77 6.2706e-01
6565 1 1 1 1 49 ARG CG 27.8 . 27.31 1.65 7.6649e-01
6565 1 1 1 1 49 ARG CD 43.1 . 43.1 1.1 1.0000e+00
6565 1 1 1 1 49 ARG CZ 157.4 M 159.01 0.87 6.4231e-02
6565 1 1 1 1 49 ARG H 6.94 . 8.24 0.6 3.0260e-02
6565 1 1 1 1 49 ARG HA 4.51 . 4.27 0.44 5.8544e-01
6565 1 1 1 1 49 ARG HB2 1.68 . 1.79 0.28 6.9442e-01
6565 1 1 1 1 49 ARG HB3 1.68 . 1.78 0.28 7.2098e-01
6565 1 1 1 1 49 ARG HG2 1.07 . 1.58 0.27 5.8907e-02
6565 1 1 1 1 49 ARG HG3 0.99 . 1.58 0.27 2.8875e-02
6565 1 1 1 1 49 ARG HD2 2.77 . 3.13 0.23 1.1753e-01
6565 1 1 1 1 49 ARG HD3 2.51 . 3.13 0.22 4.8296e-03
6565 1 1 1 1 49 ARG HE 6.11 . 7.32 0.52 1.9969e-02
6565 1 1 1 1 49 ARG N 120.2 . 120.61 3.9 9.1627e-01
6565 1 1 1 1 49 ARG NE 84.4 . 89.8 12.83 6.7384e-01
6565 1 1 1 1 72 CYS C 175.3 . 174.78 1.99 7.9386e-01
6565 1 1 1 1 72 CYS CA 52.6 . 57.43 3.41 1.5665e-01
6565 1 1 1 1 72 CYS CB 46.8 . 34.15 6.77 6.1687e-02
6565 1 1 1 1 72 CYS H 11.40 M 8.42 0.66 6.3272e-06
6565 1 1 1 1 72 CYS N 119.5 . 119.95 4.79 9.2515e-01
6565 1 1 1 1 103 GLU C 175.7 . 176.93 2.11 5.5993e-01
6565 1 1 1 1 103 GLU CA 52.4 . 57.42 2.19 2.1892e-02
6565 1 1 1 1 103 GLU CB 30.8 . 30.07 1.84 6.9156e-01
6565 1 1 1 1 103 GLU CG 33.5 . 36.01 1.51 9.6462e-02
6565 1 1 1 1 103 GLU H 7.03 . 8.34 0.61 3.1750e-02
6565 1 1 1 1 103 GLU HA 4.65 . 4.26 0.43 3.6442e-01
6565 1 1 1 1 103 GLU HB2 1.68 . 2.04 0.22 1.0176e-01
6565 1 1 1 1 103 GLU HB3 1.19 S 2.04 0.23 2.1932e-04
6565 1 1 1 1 103 GLU HG2 1.51 S 2.31 0.21 1.3923e-04
6565 1 1 1 1 103 GLU HG3 0.98 M 2.31 0.21 2.3992e-10
6565 1 1 1 1 103 GLU N 115.3 . 120.68 3.68 1.4375e-01
6565 1 1 1 1 139 CYS C 172.3 . 174.78 1.99 2.1268e-01
6565 1 1 1 1 139 CYS CA 52.5 . 57.43 3.41 1.4825e-01
6565 1 1 1 1 139 CYS CB 44.3 . 34.15 6.77 1.3381e-01
6565 1 1 1 1 139 CYS H 11.10 M 8.42 0.66 4.8945e-05
6565 1 1 1 1 139 CYS HA 4.37 . 4.73 0.57 5.2766e-01
6565 1 1 1 1 139 CYS HB2 3.37 . 2.95 0.43 3.2870e-01
6565 1 1 1 1 139 CYS HB3 2.94 . 2.98 0.45 9.2917e-01
6565 1 1 1 1 139 CYS N 116.2 . 119.95 4.79 4.3370e-01
6565 1 1 1 1 162 CYS C 174.0 . 174.78 1.99 6.9509e-01
6565 1 1 1 1 162 CYS CA 52.3 . 57.43 3.41 1.3248e-01
6565 1 1 1 1 162 CYS CB 46.6 . 34.15 6.77 6.5916e-02
6565 1 1 1 1 162 CYS H 11.81 M 8.42 0.66 2.8011e-07
6565 1 1 1 1 162 CYS HA 4.92 . 4.73 0.57 7.3888e-01
6565 1 1 1 1 162 CYS HB2 3.93 . 2.95 0.43 2.2663e-02
6565 1 1 1 1 162 CYS HB3 2.95 . 2.98 0.45 9.4685e-01
6565 1 1 1 1 162 CYS N 118.8 . 119.95 4.79 8.1027e-01
6565 1 1 1 1 180 HIS C 172.2 . 175.19 2.14 1.6235e-01
6565 1 1 1 1 180 HIS CA 52.8 . 56.37 2.4 1.3688e-01
6565 1 1 1 1 180 HIS CB 30.1 . 29.95 2.15 9.4438e-01
6565 1 1 1 1 180 HIS CE1 143.9 M 136.05 3.58 2.8326e-02
6565 1 1 1 1 180 HIS H 6.96 . 8.25 0.74 8.1291e-02
6565 1 1 1 1 180 HIS HA 4.60 . 4.62 0.51 9.6872e-01
6565 1 1 1 1 180 HIS HB2 3.03 . 3.12 0.43 8.3421e-01
6565 1 1 1 1 180 HIS HB3 2.43 . 3.11 0.45 1.3076e-01
6565 1 1 1 1 180 HIS HD1 11.92 . 10.14 3.5 6.1105e-01
6565 1 1 1 1 180 HIS HE1 8.17 . 8.08 0.57 8.7454e-01
6565 1 1 1 1 180 HIS N 108.0 . 119.44 4.52 1.1375e-02
6565 1 1 1 1 180 HIS ND1 174.5 . 190.74 22.84 4.7706e-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
6565 1 1 1 1 49 ARG CYS 0.53
6565 1 1 1 1 49 ARG ARG 0.38
6565 1 1 1 1 49 ARG GLY 0.07
6565 1 1 1 1 72 CYS GLY 0.77
6565 1 1 1 1 72 CYS CYS 0.16
6565 1 1 1 1 72 CYS LEU 0.05
6565 1 1 1 1 103 GLU CYS 0.4
6565 1 1 1 1 103 GLU MET 0.39
6565 1 1 1 1 103 GLU LYS 0.12
6565 1 1 1 1 103 GLU GLU 0.05
6565 1 1 1 1 103 GLU ARG 0.01
6565 1 1 1 1 139 CYS GLY 0.47
6565 1 1 1 1 139 CYS LEU 0.21
6565 1 1 1 1 139 CYS CYS 0.11
6565 1 1 1 1 139 CYS ARG 0.1
6565 1 1 1 1 139 CYS ASP 0.06
6565 1 1 1 1 139 CYS PHE 0.01
6565 1 1 1 1 162 CYS GLY 0.81
6565 1 1 1 1 162 CYS CYS 0.12
6565 1 1 1 1 162 CYS LEU 0.05
6565 1 1 1 1 180 HIS CYS 0.75
6565 1 1 1 1 180 HIS HIS 0.16
6565 1 1 1 1 180 HIS TRP 0.07
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6565
_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
6565 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
6565 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6565 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6565
_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_