data_AVS_bmrb_pdb_report_11220 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11220 _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 27 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 11220 1 1 1 1 47 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11220 1 1 1 1 58 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11220 1 1 1 1 60 SER Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 11220 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 27 PHE C 169.746 . 175.49 2.13 7.0027e-03 11220 1 1 1 1 27 PHE CA 51.307 . 58.25 2.73 1.0983e-02 11220 1 1 1 1 27 PHE CB 34.645 . 39.95 2.04 9.3091e-03 11220 1 1 1 1 27 PHE CD1 130.583 . 131.38 1.38 5.6358e-01 11220 1 1 1 1 27 PHE CD2 130.583 . 131.33 1.48 6.1375e-01 11220 1 1 1 1 27 PHE CE1 125.338 S 130.48 1.29 6.7183e-05 11220 1 1 1 1 27 PHE CE2 125.338 A 130.6 0.97 5.8038e-08 11220 1 1 1 1 27 PHE CZ 128.070 . 129.11 1.68 5.3589e-01 11220 1 1 1 1 27 PHE H 8.305 . 8.42 0.74 8.7650e-01 11220 1 1 1 1 27 PHE HA 4.771 . 4.62 0.58 7.9460e-01 11220 1 1 1 1 27 PHE HB2 2.470 . 2.99 0.37 1.5990e-01 11220 1 1 1 1 27 PHE HB3 2.030 . 2.97 0.38 1.3373e-02 11220 1 1 1 1 27 PHE HD1 6.413 . 6.91 0.82 5.4445e-01 11220 1 1 1 1 27 PHE HD2 6.413 . 6.89 0.86 5.7913e-01 11220 1 1 1 1 27 PHE HE1 6.318 . 6.95 0.82 4.4087e-01 11220 1 1 1 1 27 PHE HE2 6.318 . 6.94 0.86 4.6952e-01 11220 1 1 1 1 27 PHE HZ 6.677 . 6.92 0.8 7.6132e-01 11220 1 1 1 1 27 PHE N 117.919 . 120.69 4.18 5.0738e-01 11220 1 1 1 1 47 TRP C 170.387 A 176.1 1.89 2.5049e-03 11220 1 1 1 1 47 TRP CA 49.933 . 57.71 2.65 3.3385e-03 11220 1 1 1 1 47 TRP CB 30.500 . 30.16 2.19 8.7662e-01 11220 1 1 1 1 47 TRP CD1 121.250 . 126.16 1.76 5.2745e-03 11220 1 1 1 1 47 TRP CE3 116.550 . 120.38 1.5 1.0670e-02 11220 1 1 1 1 47 TRP CZ2 112.083 . 114.19 1.09 5.3233e-02 11220 1 1 1 1 47 TRP CZ3 118.686 . 121.57 1.76 1.0129e-01 11220 1 1 1 1 47 TRP CH2 122.049 . 123.75 1.34 2.0430e-01 11220 1 1 1 1 47 TRP H 8.132 . 8.35 0.84 7.9523e-01 11220 1 1 1 1 47 TRP HA 5.032 . 4.74 0.55 5.9548e-01 11220 1 1 1 1 47 TRP HB2 2.111 . 3.22 0.36 2.0661e-03 11220 1 1 1 1 47 TRP HB3 2.807 . 3.18 0.36 3.0015e-01 11220 1 1 1 1 47 TRP HD1 7.081 . 7.16 0.34 8.1626e-01 11220 1 1 1 1 47 TRP HE1 10.005 . 10.13 0.53 8.1355e-01 11220 1 1 1 1 47 TRP HE3 7.156 . 7.17 1.03 9.8916e-01 11220 1 1 1 1 47 TRP HZ2 7.417 . 7.14 0.89 7.5562e-01 11220 1 1 1 1 47 TRP HZ3 6.752 . 6.68 1.02 9.4373e-01 11220 1 1 1 1 47 TRP HH2 7.133 . 6.82 0.94 7.3915e-01 11220 1 1 1 1 47 TRP N 121.853 . 121.87 4.58 9.9704e-01 11220 1 1 1 1 47 TRP NE1 128.499 . 129.48 2.56 7.0157e-01 11220 1 1 1 1 58 PHE C 168.140 A 175.49 2.13 5.5913e-04 11220 1 1 1 1 58 PHE CA 52.925 . 58.25 2.73 5.1111e-02 11220 1 1 1 1 58 PHE CB 35.891 . 39.95 2.04 4.6623e-02 11220 1 1 1 1 58 PHE CD1 131.140 . 131.38 1.38 8.6193e-01 11220 1 1 1 1 58 PHE CD2 131.140 . 131.33 1.48 8.9785e-01 11220 1 1 1 1 58 PHE CE1 127.081 . 130.48 1.29 8.4166e-03 11220 1 1 1 1 58 PHE CE2 127.081 S 130.6 0.97 2.8581e-04 11220 1 1 1 1 58 PHE CZ 125.182 . 129.11 1.68 1.9382e-02 11220 1 1 1 1 58 PHE H 8.401 . 8.42 0.74 9.7952e-01 11220 1 1 1 1 58 PHE HA 4.819 . 4.62 0.58 7.3152e-01 11220 1 1 1 1 58 PHE HB2 3.344 . 2.99 0.37 3.3869e-01 11220 1 1 1 1 58 PHE HB3 2.504 . 2.97 0.38 2.2008e-01 11220 1 1 1 1 58 PHE HD1 6.869 . 6.91 0.82 9.6012e-01 11220 1 1 1 1 58 PHE HD2 6.869 . 6.89 0.86 9.8052e-01 11220 1 1 1 1 58 PHE HE1 6.777 . 6.95 0.82 8.3291e-01 11220 1 1 1 1 58 PHE HE2 6.777 . 6.94 0.86 8.4967e-01 11220 1 1 1 1 58 PHE HZ 6.919 . 6.92 0.8 9.9900e-01 11220 1 1 1 1 58 PHE N 115.292 . 120.69 4.18 1.9657e-01 11220 1 1 1 1 60 SER C 173.235 . 174.53 1.73 4.5413e-01 11220 1 1 1 1 60 SER CA 58.148 . 58.57 2.12 8.4222e-01 11220 1 1 1 1 60 SER CB 57.801 S 63.8 1.57 1.3290e-04 11220 1 1 1 1 60 SER H 7.969 . 8.29 0.62 6.0464e-01 11220 1 1 1 1 60 SER HA 2.930 S 4.51 0.43 2.3839e-04 11220 1 1 1 1 60 SER HB2 1.366 A 3.88 0.29 4.3606e-18 11220 1 1 1 1 60 SER HB3 1.498 A 3.87 0.31 1.9847e-14 11220 1 1 1 1 60 SER N 122.837 . 116.3 3.95 9.7937e-02 11220 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 27 PHE CYS 0.99 11220 1 1 1 1 47 TRP CYS 0.97 11220 1 1 1 1 47 TRP GLY 0.01 11220 1 1 1 1 58 PHE CYS 0.97 11220 1 1 1 1 58 PHE TYR 0.01 11220 1 1 1 1 60 SER CYS 0.76 11220 1 1 1 1 60 SER SER 0.23 11220 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11220 _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 11220 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11220 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11220 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11220 _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_