data_AVS_bmrb_pdb_report_26725 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 26725 _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 3 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 26725 1 1 1 1 5 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9964 26725 1 1 1 1 31 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 26725 1 1 1 1 43 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26725 1 1 1 1 56 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 26725 1 1 1 1 71 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 26725 1 1 1 1 85 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9992 26725 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 3 ASP C 171.864 . 176.4 1.75 9.5420e-03 26725 1 1 1 1 3 ASP CA 49.841 . 54.69 2.03 1.6909e-02 26725 1 1 1 1 3 ASP CB 39.583 . 40.88 1.62 4.2335e-01 26725 1 1 1 1 3 ASP H 8.650 . 8.31 0.58 5.5774e-01 26725 1 1 1 1 3 ASP HA 4.915 . 4.59 0.32 3.0981e-01 26725 1 1 1 1 3 ASP HB2 2.957 . 2.72 0.26 3.6201e-01 26725 1 1 1 1 3 ASP HB3 2.831 . 2.66 0.28 5.4139e-01 26725 1 1 1 1 3 ASP HD2 4.136 A 5.25 0.58 5.4771e-02 26725 1 1 1 1 3 ASP N 125.358 . 120.65 3.86 2.2258e-01 26725 1 1 1 1 5 TRP C 175.544 . 176.12 2.01 7.7444e-01 26725 1 1 1 1 5 TRP CA 54.540 . 57.66 2.58 2.2655e-01 26725 1 1 1 1 5 TRP CB 27.291 . 30.01 2.01 1.7614e-01 26725 1 1 1 1 5 TRP H 8.222 . 8.29 0.79 9.3141e-01 26725 1 1 1 1 5 TRP HA 4.466 . 4.68 0.53 6.8638e-01 26725 1 1 1 1 5 TRP HB2 3.185 . 3.19 0.35 9.8860e-01 26725 1 1 1 1 5 TRP HB3 4.747 A 3.12 0.36 6.2002e-06 26725 1 1 1 1 5 TRP HD1 7.293 . 7.14 0.36 6.7084e-01 26725 1 1 1 1 5 TRP HE1 10.163 . 10.08 0.66 8.9992e-01 26725 1 1 1 1 5 TRP HE3 7.433 . 7.31 0.41 7.6418e-01 26725 1 1 1 1 5 TRP HZ2 7.099 . 7.28 0.33 5.8336e-01 26725 1 1 1 1 5 TRP N 125.414 . 121.68 4.18 3.7170e-01 26725 1 1 1 1 5 TRP NE1 129.274 . 129.32 2.11 9.8261e-01 26725 1 1 1 1 31 PHE C 172.461 . 175.42 1.99 1.3703e-01 26725 1 1 1 1 31 PHE CA 55.660 . 58.08 2.57 3.4638e-01 26725 1 1 1 1 31 PHE CB 37.962 . 39.99 2.09 3.3188e-01 26725 1 1 1 1 31 PHE H 9.253 . 8.36 0.72 2.1487e-01 26725 1 1 1 1 31 PHE HA 5.183 . 4.63 0.57 3.3196e-01 26725 1 1 1 1 31 PHE HB2 2.813 . 3 0.37 6.1327e-01 26725 1 1 1 1 31 PHE HB3 2.924 . 2.93 0.4 9.8803e-01 26725 1 1 1 1 31 PHE HD1 6.915 . 7.06 0.31 6.3997e-01 26725 1 1 1 1 31 PHE HD2 8.624 A 7.06 0.31 4.5314e-07 26725 1 1 1 1 31 PHE HE1 9.228 A 7.08 0.31 4.2373e-12 26725 1 1 1 1 31 PHE HE2 7.333 . 7.08 0.32 4.2916e-01 26725 1 1 1 1 31 PHE HZ 6.888 . 7 0.42 7.8973e-01 26725 1 1 1 1 31 PHE N 122.169 . 120.45 4.18 6.8089e-01 26725 1 1 1 1 43 HIS C 173.342 . 175.25 1.97 3.3278e-01 26725 1 1 1 1 43 HIS CA 56.209 . 56.52 2.31 8.9290e-01 26725 1 1 1 1 43 HIS CB 28.753 . 30.24 2.07 4.7254e-01 26725 1 1 1 1 43 HIS H 9.232 . 8.24 0.68 1.4461e-01 26725 1 1 1 1 43 HIS HA 4.559 . 4.61 0.43 9.0559e-01 26725 1 1 1 1 43 HIS HB2 2.937 . 3.1 0.36 6.5071e-01 26725 1 1 1 1 43 HIS HB3 3.329 . 3.04 0.38 4.4694e-01 26725 1 1 1 1 43 HIS HD1 8.595 . 8.68 2.62 9.7412e-01 26725 1 1 1 1 43 HIS HD2 7.812 . 7 0.43 5.8976e-02 26725 1 1 1 1 43 HIS HE1 8.686 . 7.95 0.48 1.2519e-01 26725 1 1 1 1 43 HIS HE2 8.027 . 9.64 2.6 5.3500e-01 26725 1 1 1 1 43 HIS N 127.276 . 119.69 4 5.7894e-02 26725 1 1 1 1 43 HIS ND1 124.084 A 195.02 18.51 1.2695e-04 26725 1 1 1 1 56 ASP C 173.167 . 176.4 1.75 6.4685e-02 26725 1 1 1 1 56 ASP CA 51.408 . 54.69 2.03 1.0593e-01 26725 1 1 1 1 56 ASP CB 36.522 . 40.88 1.62 7.1426e-03 26725 1 1 1 1 56 ASP H 8.944 . 8.31 0.58 2.7435e-01 26725 1 1 1 1 56 ASP HA 4.882 . 4.59 0.32 3.6151e-01 26725 1 1 1 1 56 ASP HB2 2.588 . 2.72 0.26 6.1167e-01 26725 1 1 1 1 56 ASP HB3 2.534 . 2.66 0.28 6.5271e-01 26725 1 1 1 1 56 ASP HD2 7.652 A 5.25 0.58 3.4522e-05 26725 1 1 1 1 56 ASP N 114.281 . 120.65 3.86 9.8943e-02 26725 1 1 1 1 71 ASP C 171.069 . 176.4 1.75 2.3169e-03 26725 1 1 1 1 71 ASP CA 52.479 . 54.69 2.03 2.7608e-01 26725 1 1 1 1 71 ASP CB 41.226 . 40.88 1.62 8.3087e-01 26725 1 1 1 1 71 ASP H 7.741 . 8.31 0.58 3.2658e-01 26725 1 1 1 1 71 ASP HA 4.779 . 4.59 0.32 5.5477e-01 26725 1 1 1 1 71 ASP HB2 2.471 . 2.72 0.26 3.3822e-01 26725 1 1 1 1 71 ASP HB3 2.842 . 2.66 0.28 5.1569e-01 26725 1 1 1 1 71 ASP HD2 3.482 A 5.25 0.58 2.3016e-03 26725 1 1 1 1 71 ASP N 117.113 . 120.65 3.86 3.5950e-01 26725 1 1 1 1 85 GLN C 175.495 . 176.31 1.95 6.7598e-01 26725 1 1 1 1 85 GLN CA 56.726 . 56.57 2.14 9.4189e-01 26725 1 1 1 1 85 GLN CB 26.905 . 29.19 1.82 2.0930e-01 26725 1 1 1 1 85 GLN CG 30.578 . 33.76 1.11 4.1482e-03 26725 1 1 1 1 85 GLN H 8.162 . 8.22 0.59 9.2169e-01 26725 1 1 1 1 85 GLN HA 4.111 . 4.27 0.44 7.1783e-01 26725 1 1 1 1 85 GLN HB2 2.354 . 2.05 0.25 2.2398e-01 26725 1 1 1 1 85 GLN HB3 4.806 A 2.02 0.28 2.5218e-23 26725 1 1 1 1 85 GLN HG2 2.151 . 2.32 0.27 5.3136e-01 26725 1 1 1 1 85 GLN HG3 2.611 . 2.29 0.29 2.6834e-01 26725 1 1 1 1 85 GLN HE21 7.600 . 7.24 0.45 4.2371e-01 26725 1 1 1 1 85 GLN HE22 6.888 . 7.02 0.44 7.6418e-01 26725 1 1 1 1 85 GLN N 120.164 . 119.89 3.6 9.3933e-01 26725 1 1 1 1 85 GLN NE2 112.536 . 111.87 1.72 6.9860e-01 26725 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 3 ASP ASN 0.68 26725 1 1 1 1 3 ASP ASP 0.22 26725 1 1 1 1 3 ASP LEU 0.04 26725 1 1 1 1 3 ASP PHE 0.03 26725 1 1 1 1 5 TRP LEU 0.3 26725 1 1 1 1 5 TRP ARG 0.24 26725 1 1 1 1 5 TRP GLN 0.14 26725 1 1 1 1 5 TRP HIS 0.09 26725 1 1 1 1 5 TRP TRP 0.07 26725 1 1 1 1 5 TRP LYS 0.06 26725 1 1 1 1 5 TRP GLU 0.04 26725 1 1 1 1 5 TRP MET 0.01 26725 1 1 1 1 5 TRP ILE 0.01 26725 1 1 1 1 31 PHE ASN 0.31 26725 1 1 1 1 31 PHE PHE 0.26 26725 1 1 1 1 31 PHE GLU 0.14 26725 1 1 1 1 31 PHE ASP 0.11 26725 1 1 1 1 31 PHE MET 0.05 26725 1 1 1 1 31 PHE ILE 0.05 26725 1 1 1 1 31 PHE LEU 0.04 26725 1 1 1 1 43 HIS GLN 0.18 26725 1 1 1 1 43 HIS LYS 0.18 26725 1 1 1 1 43 HIS HIS 0.15 26725 1 1 1 1 43 HIS TRP 0.13 26725 1 1 1 1 43 HIS GLU 0.13 26725 1 1 1 1 43 HIS ARG 0.1 26725 1 1 1 1 43 HIS LEU 0.03 26725 1 1 1 1 43 HIS MET 0.03 26725 1 1 1 1 43 HIS ILE 0.02 26725 1 1 1 1 56 ASP ASN 0.75 26725 1 1 1 1 56 ASP MET 0.1 26725 1 1 1 1 56 ASP GLU 0.05 26725 1 1 1 1 56 ASP PHE 0.02 26725 1 1 1 1 56 ASP ASP 0.02 26725 1 1 1 1 56 ASP LYS 0.01 26725 1 1 1 1 71 ASP ASP 0.41 26725 1 1 1 1 71 ASP LEU 0.22 26725 1 1 1 1 71 ASP ASN 0.21 26725 1 1 1 1 71 ASP LYS 0.07 26725 1 1 1 1 71 ASP PHE 0.06 26725 1 1 1 1 71 ASP ARG 0.01 26725 1 1 1 1 85 GLN ARG 0.8 26725 1 1 1 1 85 GLN LYS 0.15 26725 1 1 1 1 85 GLN MET 0.02 26725 1 1 1 1 85 GLN GLN 0.01 26725 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 26725 _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 26725 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 26725 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 26725 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 26725 _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_