data_AVS_bmrb_pdb_report_10102
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 10102
_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
10102 1 1 1 1 30 THR Anomalous Consistent Consistent Consistent Consistent Anomalous . .
10102 1 1 1 1 36 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . .
10102 1 1 1 1 52 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 1.0000
10102 1 1 1 1 52 TYR . . . . . . "HE2 > HA" 0.9994
10102 1 1 1 1 53 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950
10102 1 1 1 1 53 ARG . . . . . . "HD3 > HB3" 0.9958
10102 1 1 1 1 53 ARG . . . . . . "HD3 > HG2" 0.9974
10102 1 1 1 1 91 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970
10102 1 1 1 1 91 LYS . . . . . . "HE3 > HB3" 0.9974
10102 1 1 1 1 91 LYS . . . . . . "HE3 > HG2" 0.9993
10102 1 1 1 1 91 LYS . . . . . . "HE3 > HG3" 0.9993
10102 1 1 1 1 91 LYS . . . . . . "HE3 > HD2" 0.9989
10102 1 1 1 1 91 LYS . . . . . . "HE3 > HD3" 0.9989
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
10102 1 1 1 1 30 THR C 174.492 . 174.6 1.8 9.5216e-01
10102 1 1 1 1 30 THR CA 59.449 . 62.15 2.72 3.2070e-01
10102 1 1 1 1 30 THR CB 70.985 . 69.64 1.7 4.2884e-01
10102 1 1 1 1 30 THR CG2 21.347 . 21.44 1.39 9.4666e-01
10102 1 1 1 1 30 THR H 7.062 . 8.27 0.62 5.1369e-02
10102 1 1 1 1 30 THR HA 4.537 . 4.48 0.5 9.0924e-01
10102 1 1 1 1 30 THR HB 4.654 . 4.17 0.37 1.9084e-01
10102 1 1 1 1 30 THR HG2 1.124 . 1.16 0.28 8.9770e-01
10102 1 1 1 1 30 THR N 97.474 M 115.7 5.05 3.0725e-04
10102 1 1 1 1 36 TRP C 173.546 . 176.1 1.89 1.7659e-01
10102 1 1 1 1 36 TRP CA 55.649 . 57.71 2.65 4.3672e-01
10102 1 1 1 1 36 TRP CB 32.316 . 30.16 2.19 3.2488e-01
10102 1 1 1 1 36 TRP CD1 124.590 . 126.16 1.76 3.7237e-01
10102 1 1 1 1 36 TRP CE3 120.457 . 120.38 1.5 9.5906e-01
10102 1 1 1 1 36 TRP CZ2 113.758 . 114.19 1.09 6.9186e-01
10102 1 1 1 1 36 TRP CZ3 121.626 . 121.57 1.76 9.7462e-01
10102 1 1 1 1 36 TRP CH2 124.129 . 123.75 1.34 7.7730e-01
10102 1 1 1 1 36 TRP H 7.929 . 8.35 0.84 6.1624e-01
10102 1 1 1 1 36 TRP HA 5.334 . 4.74 0.55 2.8014e-01
10102 1 1 1 1 36 TRP HB2 3.073 . 3.22 0.36 6.8303e-01
10102 1 1 1 1 36 TRP HB3 2.917 . 3.18 0.36 4.6505e-01
10102 1 1 1 1 36 TRP HD1 6.176 . 7.16 0.34 3.8023e-03
10102 1 1 1 1 36 TRP HE1 6.453 M 10.13 0.53 3.9843e-12
10102 1 1 1 1 36 TRP HE3 6.832 . 7.17 1.03 7.4279e-01
10102 1 1 1 1 36 TRP HZ2 6.772 . 7.14 0.89 6.7925e-01
10102 1 1 1 1 36 TRP HH2 6.577 . 6.82 0.94 7.9601e-01
10102 1 1 1 1 36 TRP N 119.204 . 121.87 4.58 5.6050e-01
10102 1 1 1 1 36 TRP NE1 122.743 . 129.48 2.56 8.4974e-03
10102 1 1 1 1 52 TYR C 174.007 . 175.39 1.89 4.6432e-01
10102 1 1 1 1 52 TYR CA 54.988 . 58.02 2.64 2.5077e-01
10102 1 1 1 1 52 TYR CB 41.979 . 39.16 2.23 2.0618e-01
10102 1 1 1 1 52 TYR CD1 133.728 . 132.54 1.35 3.7886e-01
10102 1 1 1 1 52 TYR CD2 133.728 . 132.26 1.99 4.6070e-01
10102 1 1 1 1 52 TYR CE1 118.192 . 117.81 2.09 8.5497e-01
10102 1 1 1 1 52 TYR CE2 118.192 . 117.91 2.6 9.1363e-01
10102 1 1 1 1 52 TYR H 9.148 . 8.37 0.75 2.9958e-01
10102 1 1 1 1 52 TYR HA 6.691 M 4.63 0.56 2.3291e-04
10102 1 1 1 1 52 TYR HB2 3.083 . 2.91 0.37 6.4009e-01
10102 1 1 1 1 52 TYR HB3 2.705 . 2.91 0.37 5.7954e-01
10102 1 1 1 1 52 TYR HD1 6.825 . 6.87 0.65 9.4481e-01
10102 1 1 1 1 52 TYR HD2 6.825 . 6.86 0.68 9.5895e-01
10102 1 1 1 1 52 TYR HE1 6.505 . 6.64 0.58 8.1595e-01
10102 1 1 1 1 52 TYR HE2 6.505 . 6.63 0.61 8.3764e-01
10102 1 1 1 1 52 TYR N 118.204 . 120.79 4.69 5.8137e-01
10102 1 1 1 1 53 ARG C 173.643 . 176.49 2.16 1.8748e-01
10102 1 1 1 1 53 ARG CA 54.101 . 56.95 2.41 2.3714e-01
10102 1 1 1 1 53 ARG CB 33.233 . 30.66 1.77 1.4604e-01
10102 1 1 1 1 53 ARG CG 24.881 . 27.31 1.65 1.4099e-01
10102 1 1 1 1 53 ARG CD 42.827 . 43.1 1.1 8.0399e-01
10102 1 1 1 1 53 ARG H 9.030 . 8.24 0.6 1.8795e-01
10102 1 1 1 1 53 ARG HA 4.902 . 4.27 0.44 1.5090e-01
10102 1 1 1 1 53 ARG HB2 1.190 . 1.79 0.28 3.2125e-02
10102 1 1 1 1 53 ARG HB3 1.117 . 1.78 0.28 1.7891e-02
10102 1 1 1 1 53 ARG HG2 0.862 . 1.58 0.27 7.8313e-03
10102 1 1 1 1 53 ARG HG3 0.425 S 1.58 0.27 1.8877e-05
10102 1 1 1 1 53 ARG HD2 2.252 S 3.13 0.23 1.3487e-04
10102 1 1 1 1 53 ARG HD3 0.433 M 3.13 0.22 1.5018e-34
10102 1 1 1 1 53 ARG HE 5.716 . 7.32 0.52 2.0382e-03
10102 1 1 1 1 53 ARG N 116.381 . 120.61 3.9 2.7821e-01
10102 1 1 1 1 53 ARG NE 85.319 . 89.8 12.83 7.2689e-01
10102 1 1 1 1 91 LYS C 172.623 . 176.46 2.05 6.1247e-02
10102 1 1 1 1 91 LYS CA 54.919 . 56.84 2.25 3.9323e-01
10102 1 1 1 1 91 LYS CB 36.051 . 32.83 1.88 8.6658e-02
10102 1 1 1 1 91 LYS CG 23.553 . 24.91 1.31 3.0026e-01
10102 1 1 1 1 91 LYS CD 30.763 . 28.78 1.39 1.5369e-01
10102 1 1 1 1 91 LYS CE 41.413 . 41.78 0.98 7.0804e-01
10102 1 1 1 1 91 LYS H 9.352 . 8.22 0.64 7.6936e-02
10102 1 1 1 1 91 LYS HA 4.644 . 4.28 0.45 4.1858e-01
10102 1 1 1 1 91 LYS HB2 1.745 . 1.79 0.25 8.5715e-01
10102 1 1 1 1 91 LYS HB3 1.653 . 1.78 0.26 6.2522e-01
10102 1 1 1 1 91 LYS HG2 0.641 . 1.38 0.27 6.1995e-03
10102 1 1 1 1 91 LYS HG3 0.641 . 1.37 0.29 1.1944e-02
10102 1 1 1 1 91 LYS HD2 1.168 . 1.61 0.25 7.7061e-02
10102 1 1 1 1 91 LYS HD3 1.085 . 1.61 0.25 3.5729e-02
10102 1 1 1 1 91 LYS HE2 2.153 S 2.93 0.2 1.0233e-04
10102 1 1 1 1 91 LYS HE3 0.601 M 2.93 0.2 2.4332e-31
10102 1 1 1 1 91 LYS N 121.468 . 121.16 4.11 9.4026e-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
10102 1 1 1 1 30 THR THR 0.99
10102 1 1 1 1 36 TRP TRP 0.98
10102 1 1 1 1 36 TRP HIS 0.01
10102 1 1 1 1 52 TYR TYR 0.96
10102 1 1 1 1 52 TYR GLY 0.03
10102 1 1 1 1 53 ARG LYS 0.67
10102 1 1 1 1 53 ARG ARG 0.23
10102 1 1 1 1 53 ARG GLY 0.08
10102 1 1 1 1 91 LYS LYS 0.44
10102 1 1 1 1 91 LYS MET 0.32
10102 1 1 1 1 91 LYS ARG 0.16
10102 1 1 1 1 91 LYS ALA 0.05
10102 1 1 1 1 91 LYS GLY 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 10102
_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
10102 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
10102 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
10102 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 10102
_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_