data_AVS_bmrb_pdb_report_17806 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17806 _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 1 LYS Anomalous Suspicious Consistent Suspicious Anomalous Indeterminable . . 17806 1 1 1 1 13 TYR Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 17806 1 1 1 1 95 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17806 1 1 1 1 100 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17806 1 1 1 1 113 PHE Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 17806 1 1 1 1 128 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17806 1 1 1 2 1 CA UNSUPPORTED . . . . . . . 17806 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 1 LYS C 167.867 A 176.46 2.05 2.7686e-05 17806 1 1 1 1 1 LYS CA 40.726 A 56.84 2.25 7.9637e-13 17806 1 1 1 1 1 LYS HB2 3.819 S 1.79 0.25 4.8180e-16 17806 1 1 1 1 1 LYS HB3 3.819 S 1.78 0.26 4.4234e-15 17806 1 1 1 1 13 TYR C 172.548 . 175.39 1.89 1.3266e-01 17806 1 1 1 1 13 TYR CA 53.734 . 58.02 2.64 1.0449e-01 17806 1 1 1 1 13 TYR CB 39.228 . 39.16 2.23 9.7567e-01 17806 1 1 1 1 13 TYR CD1 128.176 . 132.54 1.35 1.2267e-03 17806 1 1 1 1 13 TYR CD2 128.176 . 132.26 1.99 4.0144e-02 17806 1 1 1 1 13 TYR CE1 112.575 . 117.81 2.09 1.2253e-02 17806 1 1 1 1 13 TYR CE2 112.575 A 117.91 2.6 4.0177e-02 17806 1 1 1 1 13 TYR H 8.075 . 8.37 0.75 6.9407e-01 17806 1 1 1 1 13 TYR HA 5.315 . 4.63 0.56 2.2125e-01 17806 1 1 1 1 13 TYR HB2 1.269 S 2.91 0.37 9.2015e-06 17806 1 1 1 1 13 TYR HB3 1.269 S 2.91 0.37 9.2015e-06 17806 1 1 1 1 13 TYR HD1 6.761 . 6.87 0.65 8.6683e-01 17806 1 1 1 1 13 TYR HD2 6.761 . 6.86 0.68 8.8425e-01 17806 1 1 1 1 13 TYR HE1 6.513 . 6.64 0.58 8.2668e-01 17806 1 1 1 1 13 TYR HE2 6.513 . 6.63 0.61 8.4790e-01 17806 1 1 1 1 13 TYR N 118.821 . 120.79 4.69 6.7461e-01 17806 1 1 1 1 95 TRP C 173.335 . 176.1 1.89 1.4348e-01 17806 1 1 1 1 95 TRP CA 50.136 . 57.71 2.65 4.2617e-03 17806 1 1 1 1 95 TRP CB 32.214 . 30.16 2.19 3.4830e-01 17806 1 1 1 1 95 TRP CD1 118.210 A 126.16 1.76 6.2708e-06 17806 1 1 1 1 95 TRP CE3 114.478 A 120.38 1.5 8.3312e-05 17806 1 1 1 1 95 TRP CZ2 110.23 A 114.19 1.09 2.8012e-04 17806 1 1 1 1 95 TRP CZ3 122.808 . 121.57 1.76 4.8180e-01 17806 1 1 1 1 95 TRP CH2 125.271 . 123.75 1.34 2.5634e-01 17806 1 1 1 1 95 TRP H 8.952 . 8.35 0.84 4.7358e-01 17806 1 1 1 1 95 TRP HA 5.608 . 4.74 0.55 1.1452e-01 17806 1 1 1 1 95 TRP HB2 3.103 . 3.22 0.36 7.4518e-01 17806 1 1 1 1 95 TRP HB3 2.748 . 3.18 0.36 2.3014e-01 17806 1 1 1 1 95 TRP HD1 7.018 . 7.16 0.34 6.7620e-01 17806 1 1 1 1 95 TRP HE1 11.274 . 10.13 0.53 3.0890e-02 17806 1 1 1 1 95 TRP HE3 7.152 . 7.17 1.03 9.8606e-01 17806 1 1 1 1 95 TRP HZ2 6.787 . 7.14 0.89 6.9164e-01 17806 1 1 1 1 95 TRP HZ3 6.623 . 6.68 1.02 9.5544e-01 17806 1 1 1 1 95 TRP HH2 6.707 . 6.82 0.94 9.0431e-01 17806 1 1 1 1 95 TRP N 123.846 . 121.87 4.58 6.6615e-01 17806 1 1 1 1 95 TRP NE1 129.873 . 129.48 2.56 8.7799e-01 17806 1 1 1 1 100 TYR C 171.672 . 175.39 1.89 4.9161e-02 17806 1 1 1 1 100 TYR CA 52.541 . 58.02 2.64 3.7951e-02 17806 1 1 1 1 100 TYR CB 38.817 . 39.16 2.23 8.7776e-01 17806 1 1 1 1 100 TYR CD1 128.069 S 132.54 1.35 9.2681e-04 17806 1 1 1 1 100 TYR CD2 128.109 . 132.26 1.99 3.6985e-02 17806 1 1 1 1 100 TYR CE1 113.131 . 117.81 2.09 2.5172e-02 17806 1 1 1 1 100 TYR CE2 113.086 A 117.91 2.6 6.3542e-02 17806 1 1 1 1 100 TYR H 9.312 . 8.37 0.75 2.0912e-01 17806 1 1 1 1 100 TYR HA 4.952 . 4.63 0.56 5.6529e-01 17806 1 1 1 1 100 TYR HB2 2.162 . 2.91 0.37 4.3215e-02 17806 1 1 1 1 100 TYR HB3 2.616 . 2.91 0.37 4.2685e-01 17806 1 1 1 1 100 TYR HD1 6.570 . 6.87 0.65 6.4441e-01 17806 1 1 1 1 100 TYR HD2 6.570 . 6.86 0.68 6.6976e-01 17806 1 1 1 1 100 TYR HE1 6.555 . 6.64 0.58 8.8349e-01 17806 1 1 1 1 100 TYR HE2 6.555 . 6.63 0.61 9.0215e-01 17806 1 1 1 1 100 TYR N 126.192 . 120.79 4.69 2.4940e-01 17806 1 1 1 1 113 PHE C 170.540 . 175.49 2.13 2.0129e-02 17806 1 1 1 1 113 PHE CA 52.358 . 58.25 2.73 3.0909e-02 17806 1 1 1 1 113 PHE CB 38.108 . 39.95 2.04 3.6656e-01 17806 1 1 1 1 113 PHE CD2 127.087 . 131.33 1.48 4.1452e-03 17806 1 1 1 1 113 PHE CE2 125.722 A 130.6 0.97 4.9339e-07 17806 1 1 1 1 113 PHE H 8.342 . 8.42 0.74 9.1605e-01 17806 1 1 1 1 113 PHE HA 4.796 . 4.62 0.58 7.6155e-01 17806 1 1 1 1 113 PHE HB2 2.258 . 2.99 0.37 4.7886e-02 17806 1 1 1 1 113 PHE HB3 1.658 S 2.97 0.38 5.5515e-04 17806 1 1 1 1 113 PHE HD1 6.487 . 6.91 0.82 6.0596e-01 17806 1 1 1 1 113 PHE HD2 6.487 . 6.89 0.86 6.3935e-01 17806 1 1 1 1 113 PHE HE1 6.563 . 6.95 0.82 6.3696e-01 17806 1 1 1 1 113 PHE HE2 6.563 . 6.94 0.86 6.6112e-01 17806 1 1 1 1 113 PHE N 125.540 . 120.69 4.18 2.4593e-01 17806 1 1 1 1 128 TYR C 169.997 . 175.39 1.89 4.3249e-03 17806 1 1 1 1 128 TYR CA 54.317 . 58.02 2.64 1.6072e-01 17806 1 1 1 1 128 TYR CB 39.406 . 39.16 2.23 9.1216e-01 17806 1 1 1 1 128 TYR CD1 129.214 . 132.54 1.35 1.3751e-02 17806 1 1 1 1 128 TYR CD2 129.214 . 132.26 1.99 1.2585e-01 17806 1 1 1 1 128 TYR CE1 112.670 . 117.81 2.09 1.3920e-02 17806 1 1 1 1 128 TYR CE2 112.669 A 117.91 2.6 4.3824e-02 17806 1 1 1 1 128 TYR H 8.390 . 8.37 0.75 9.7873e-01 17806 1 1 1 1 128 TYR HA 4.424 . 4.63 0.56 7.1298e-01 17806 1 1 1 1 128 TYR HB2 3.283 . 2.91 0.37 3.1340e-01 17806 1 1 1 1 128 TYR HB3 2.346 . 2.91 0.37 1.2743e-01 17806 1 1 1 1 128 TYR HD1 6.979 . 6.87 0.65 8.6683e-01 17806 1 1 1 1 128 TYR HD2 6.979 . 6.86 0.68 8.6108e-01 17806 1 1 1 1 128 TYR HE1 6.515 . 6.64 0.58 8.2936e-01 17806 1 1 1 1 128 TYR HE2 6.515 . 6.63 0.61 8.5047e-01 17806 1 1 1 1 128 TYR N 126.347 . 120.79 4.69 2.3607e-01 17806 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 1 LYS ASP 0.28 17806 1 1 1 1 1 LYS PHE 0.2 17806 1 1 1 1 1 LYS TYR 0.13 17806 1 1 1 1 1 LYS LEU 0.1 17806 1 1 1 1 1 LYS CYS 0.09 17806 1 1 1 1 1 LYS ILE 0.08 17806 1 1 1 1 1 LYS ASN 0.07 17806 1 1 1 1 13 TYR CYS 0.99 17806 1 1 1 1 95 TRP CYS 0.99 17806 1 1 1 1 100 TYR CYS 0.99 17806 1 1 1 1 113 PHE CYS 0.85 17806 1 1 1 1 113 PHE TYR 0.13 17806 1 1 1 1 113 PHE PHE 0.01 17806 1 1 1 1 128 TYR CYS 0.98 17806 1 1 1 1 128 TYR TYR 0.01 17806 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17806 _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 17806 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17806 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17806 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17806 _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_