data_AVS_bmrb_pdb_report_11142
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11142
_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 31 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11142 1
1 1 1 35 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11142 1
1 1 1 53 PHE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11142 1
1 1 1 108 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11142 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 31 PHE C 170.183 . 175.49 2.13 1.2719e-02 11142 1
1 1 1 31 PHE CA 57.207 . 58.25 2.73 7.0242e-01 11142 1
1 1 1 31 PHE CB 37.177 . 39.95 2.04 1.7405e-01 11142 1
1 1 1 31 PHE CD1 128.728 . 131.38 1.38 5.4639e-02 11142 1
1 1 1 31 PHE CD2 128.728 . 131.33 1.48 7.8729e-02 11142 1
1 1 1 31 PHE CE1 129.662 . 130.48 1.29 5.2601e-01 11142 1
1 1 1 31 PHE CE2 129.662 . 130.6 0.97 3.3354e-01 11142 1
1 1 1 31 PHE CZ 126.527 . 129.11 1.68 1.2417e-01 11142 1
1 1 1 31 PHE H 9.039 . 8.42 0.74 4.0288e-01 11142 1
1 1 1 31 PHE HA 5.248 . 4.62 0.58 2.7892e-01 11142 1
1 1 1 31 PHE HB2 2.942 . 2.99 0.37 8.9678e-01 11142 1
1 1 1 31 PHE HB3 4.172 A 2.97 0.38 1.5607e-03 11142 1
1 1 1 31 PHE HD1 7.005 . 6.91 0.82 9.0777e-01 11142 1
1 1 1 31 PHE HD2 7.005 . 6.89 0.86 8.9362e-01 11142 1
1 1 1 31 PHE HE1 7.405 . 6.95 0.82 5.7898e-01 11142 1
1 1 1 31 PHE HE2 7.405 . 6.94 0.86 5.8872e-01 11142 1
1 1 1 31 PHE HZ 7.147 . 6.92 0.8 7.7660e-01 11142 1
1 1 1 31 PHE N 116.023 . 120.69 4.18 2.6421e-01 11142 1
1 1 1 35 TRP C 175.232 . 176.1 1.89 6.4605e-01 11142 1
1 1 1 35 TRP CA 54.976 . 57.71 2.65 3.0221e-01 11142 1
1 1 1 35 TRP CB 26.426 . 30.16 2.19 8.8190e-02 11142 1
1 1 1 35 TRP CD1 124.436 . 126.16 1.76 3.2731e-01 11142 1
1 1 1 35 TRP CE3 119.144 . 120.38 1.5 4.0994e-01 11142 1
1 1 1 35 TRP CZ2 110.691 A 114.19 1.09 1.3269e-03 11142 1
1 1 1 35 TRP CZ3 119.041 . 121.57 1.76 1.5074e-01 11142 1
1 1 1 35 TRP CH2 121.704 . 123.75 1.34 1.2679e-01 11142 1
1 1 1 35 TRP H 8.349 . 8.35 0.84 9.9905e-01 11142 1
1 1 1 35 TRP HA 4.352 . 4.74 0.55 4.8053e-01 11142 1
1 1 1 35 TRP HB2 2.820 . 3.22 0.36 2.6652e-01 11142 1
1 1 1 35 TRP HB3 3.429 . 3.18 0.36 4.8915e-01 11142 1
1 1 1 35 TRP HD1 6.867 . 7.16 0.34 3.8882e-01 11142 1
1 1 1 35 TRP HE1 10.249 . 10.13 0.53 8.2235e-01 11142 1
1 1 1 35 TRP HE3 5.497 . 7.17 1.03 1.0432e-01 11142 1
1 1 1 35 TRP HZ2 7.100 . 7.14 0.89 9.6415e-01 11142 1
1 1 1 35 TRP HZ3 6.202 . 6.68 1.02 6.3934e-01 11142 1
1 1 1 35 TRP HH2 6.899 . 6.82 0.94 9.3302e-01 11142 1
1 1 1 35 TRP N 119.306 . 121.87 4.58 5.7560e-01 11142 1
1 1 1 35 TRP NE1 128.379 . 129.48 2.56 6.6714e-01 11142 1
1 1 1 53 PHE C 169.734 . 175.49 2.13 6.8852e-03 11142 1
1 1 1 53 PHE CA 53.490 . 58.25 2.73 8.1231e-02 11142 1
1 1 1 53 PHE CB 36.134 . 39.95 2.04 6.1402e-02 11142 1
1 1 1 53 PHE CD1 131.272 . 131.38 1.38 9.3762e-01 11142 1
1 1 1 53 PHE CD2 131.272 . 131.33 1.48 9.6874e-01 11142 1
1 1 1 53 PHE CE1 127.801 . 130.48 1.29 3.7825e-02 11142 1
1 1 1 53 PHE CE2 127.801 . 130.6 0.97 3.9071e-03 11142 1
1 1 1 53 PHE CZ 127.422 . 129.11 1.68 3.1501e-01 11142 1
1 1 1 53 PHE H 6.883 . 8.42 0.74 3.7799e-02 11142 1
1 1 1 53 PHE HA 4.543 . 4.62 0.58 8.9438e-01 11142 1
1 1 1 53 PHE HB2 2.879 . 2.99 0.37 7.6418e-01 11142 1
1 1 1 53 PHE HB3 3.507 . 2.97 0.38 1.5761e-01 11142 1
1 1 1 53 PHE HD1 6.795 . 6.91 0.82 8.8847e-01 11142 1
1 1 1 53 PHE HD2 6.795 . 6.89 0.86 9.1204e-01 11142 1
1 1 1 53 PHE HE1 7.116 . 6.95 0.82 8.3957e-01 11142 1
1 1 1 53 PHE HE2 7.116 . 6.94 0.86 8.3784e-01 11142 1
1 1 1 53 PHE HZ 7.177 . 6.92 0.8 7.4802e-01 11142 1
1 1 1 53 PHE N 138.826 A 120.69 4.18 1.4329e-05 11142 1
1 1 1 108 TYR C 174.354 . 175.39 1.89 5.8359e-01 11142 1
1 1 1 108 TYR CA 60.161 . 58.02 2.64 4.1737e-01 11142 1
1 1 1 108 TYR CB 35.746 . 39.16 2.23 1.2578e-01 11142 1
1 1 1 108 TYR CD1 130.296 . 132.54 1.35 9.6468e-02 11142 1
1 1 1 108 TYR CD2 130.296 . 132.26 1.99 3.2367e-01 11142 1
1 1 1 108 TYR CE1 114.512 . 117.81 2.09 1.1457e-01 11142 1
1 1 1 108 TYR CE2 114.512 A 117.91 2.6 1.9124e-01 11142 1
1 1 1 108 TYR H 8.822 . 8.37 0.75 5.4673e-01 11142 1
1 1 1 108 TYR HA 3.241 . 4.63 0.56 1.3125e-02 11142 1
1 1 1 108 TYR HB2 2.317 . 2.91 0.37 1.0900e-01 11142 1
1 1 1 108 TYR HB3 2.828 . 2.91 0.37 8.2461e-01 11142 1
1 1 1 108 TYR HD1 5.407 . 6.87 0.65 2.4400e-02 11142 1
1 1 1 108 TYR HD2 5.407 . 6.86 0.68 3.2617e-02 11142 1
1 1 1 108 TYR HE1 5.596 . 6.64 0.58 7.1861e-02 11142 1
1 1 1 108 TYR HE2 5.596 . 6.63 0.61 9.0060e-02 11142 1
1 1 1 108 TYR N 119.207 . 120.79 4.69 7.3572e-01 11142 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 31 PHE CYS 0.92 11142 1
1 1 1 31 PHE PHE 0.07 11142 1
1 1 1 35 TRP CYS 0.98 11142 1
1 1 1 53 PHE CYS 0.87 11142 1
1 1 1 53 PHE PHE 0.11 11142 1
1 1 1 108 TYR CYS 0.86 11142 1
1 1 1 108 TYR TYR 0.12 11142 1
1 1 1 108 TYR HIS 0.01 11142 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11142
_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 11142 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11142 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11142 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11142
_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_