data_AVS_bmrb_pdb_report_5981 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5981 _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 7 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5981 1 1 1 1 11 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5981 1 1 1 1 57 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5981 1 1 1 1 65 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 5981 1 1 1 1 65 ARG . . . . . . "HD2 > HB3" 0.9951 5981 1 1 1 1 72 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5981 1 1 1 1 76 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5981 1 1 1 1 87 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5981 1 1 1 2 1 NAP UNSUPPORTED . . . . . . . 5981 1 1 1 3 1 TOP UNSUPPORTED . . . . . . . 5981 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 7 ILE C 173.485 . 175.85 1.92 2.1803e-01 5981 1 1 1 1 7 ILE CA 59.073 . 61.61 2.68 3.4382e-01 5981 1 1 1 1 7 ILE CB 42.475 . 38.63 2.02 5.6980e-02 5981 1 1 1 1 7 ILE CG2 17.338 . 17.53 1.36 8.8773e-01 5981 1 1 1 1 7 ILE CD1 14.262 . 13.43 1.67 6.1834e-01 5981 1 1 1 1 7 ILE H 9.231 . 8.28 0.68 1.6195e-01 5981 1 1 1 1 7 ILE HA 6.365 A 4.18 0.56 9.5486e-05 5981 1 1 1 1 7 ILE HB 2.254 . 1.78 0.29 1.0216e-01 5981 1 1 1 1 7 ILE HG12 1.59 . 1.28 0.4 4.3834e-01 5981 1 1 1 1 7 ILE HG21 1.369 . 0.77 0.27 2.6520e-02 5981 1 1 1 1 7 ILE HG22 1.369 . 0.77 0.27 2.6520e-02 5981 1 1 1 1 7 ILE HG23 1.369 . 0.77 0.27 2.6520e-02 5981 1 1 1 1 7 ILE HD11 0.55 . 0.68 0.29 6.5395e-01 5981 1 1 1 1 7 ILE HD12 0.55 . 0.68 0.29 6.5395e-01 5981 1 1 1 1 7 ILE HD13 0.55 . 0.68 0.29 6.5395e-01 5981 1 1 1 1 7 ILE N 125.21 . 121.46 4.28 3.8094e-01 5981 1 1 1 1 11 SER C 177.522 . 174.62 1.72 9.1563e-02 5981 1 1 1 1 11 SER CA 58.466 . 58.72 2.07 9.0234e-01 5981 1 1 1 1 11 SER CB 65.01 . 63.8 1.48 4.1360e-01 5981 1 1 1 1 11 SER H 9.166 . 8.28 0.59 1.3318e-01 5981 1 1 1 1 11 SER HA 5.176 . 4.48 0.4 8.1859e-02 5981 1 1 1 1 11 SER HB2 5.414 A 3.88 0.25 8.4625e-10 5981 1 1 1 1 11 SER HB3 4.496 . 3.85 0.27 1.6730e-02 5981 1 1 1 1 11 SER N 116.644 . 116.28 3.52 9.1764e-01 5981 1 1 1 1 57 TRP C 175.885 . 176.12 2.01 9.0693e-01 5981 1 1 1 1 57 TRP CA 61.087 . 57.66 2.58 1.8408e-01 5981 1 1 1 1 57 TRP CB 28.719 . 30.01 2.01 5.2069e-01 5981 1 1 1 1 57 TRP CD1 126.157 . 126.51 1.83 8.4704e-01 5981 1 1 1 1 57 TRP CE3 122.501 . 120.43 1.79 2.4728e-01 5981 1 1 1 1 57 TRP CZ2 114.003 . 114.26 1.12 8.1851e-01 5981 1 1 1 1 57 TRP CZ3 120.415 . 121.35 1.53 5.4113e-01 5981 1 1 1 1 57 TRP CH2 121.8 . 123.86 1.42 1.4686e-01 5981 1 1 1 1 57 TRP H 7.703 . 8.29 0.79 4.5746e-01 5981 1 1 1 1 57 TRP HA 4.178 . 4.68 0.53 3.4355e-01 5981 1 1 1 1 57 TRP HD1 4.694 A 7.14 0.36 1.0873e-11 5981 1 1 1 1 57 TRP HE1 9.728 . 10.08 0.66 5.9380e-01 5981 1 1 1 1 57 TRP HE3 7.935 . 7.31 0.41 1.2741e-01 5981 1 1 1 1 57 TRP HZ2 7.387 . 7.28 0.33 7.4575e-01 5981 1 1 1 1 57 TRP HZ3 7.322 . 6.86 0.4 2.4809e-01 5981 1 1 1 1 57 TRP HH2 6.311 . 6.98 0.39 8.6275e-02 5981 1 1 1 1 57 TRP N 121.333 . 121.68 4.18 9.3384e-01 5981 1 1 1 1 57 TRP NE1 129.57 . 129.32 2.11 9.0568e-01 5981 1 1 1 1 65 ARG CA 53.239 . 56.77 2.31 1.2637e-01 5981 1 1 1 1 65 ARG CB 32.239 . 30.7 1.83 4.0036e-01 5981 1 1 1 1 65 ARG CD 42.865 . 43.16 0.88 7.3745e-01 5981 1 1 1 1 65 ARG H 7.133 . 8.24 0.61 6.9562e-02 5981 1 1 1 1 65 ARG HA 4.049 . 4.3 0.46 5.8530e-01 5981 1 1 1 1 65 ARG HB2 1.246 . 1.79 0.27 4.3924e-02 5981 1 1 1 1 65 ARG HB3 0.911 . 1.76 0.28 2.4282e-03 5981 1 1 1 1 65 ARG HD2 0.897 A 3.12 0.24 1.9970e-20 5981 1 1 1 1 65 ARG HD3 2.209 S 3.1 0.26 6.1046e-04 5981 1 1 1 1 65 ARG HE 6.374 . 7.4 0.63 1.0340e-01 5981 1 1 1 1 65 ARG N 116.829 . 120.8 3.68 2.8055e-01 5981 1 1 1 1 65 ARG NE 85.665 . 84.63 1.68 5.3785e-01 5981 1 1 1 1 72 ASN C 172.712 . 175.27 1.79 1.5299e-01 5981 1 1 1 1 72 ASN CA 53.48 . 53.54 1.88 9.7454e-01 5981 1 1 1 1 72 ASN CB 41.248 . 38.69 1.69 1.3012e-01 5981 1 1 1 1 72 ASN CG 176.173 . 176.76 1.38 6.7057e-01 5981 1 1 1 1 72 ASN H 12.919 A 8.34 0.63 3.6416e-13 5981 1 1 1 1 72 ASN HA 5.242 . 4.67 0.36 1.1209e-01 5981 1 1 1 1 72 ASN HB2 3.194 . 2.81 0.31 2.1545e-01 5981 1 1 1 1 72 ASN HB3 2.391 . 2.75 0.33 2.7665e-01 5981 1 1 1 1 72 ASN HD21 7.573 . 7.35 0.48 6.4223e-01 5981 1 1 1 1 72 ASN HD22 6.994 . 7.14 0.49 7.6573e-01 5981 1 1 1 1 72 ASN N 131.529 . 118.93 4.03 1.7702e-03 5981 1 1 1 1 72 ASN ND2 109.078 . 112.75 2.23 9.9633e-02 5981 1 1 1 1 76 SER C 175.049 . 174.62 1.72 8.0304e-01 5981 1 1 1 1 76 SER CA 59.145 . 58.72 2.07 8.3733e-01 5981 1 1 1 1 76 SER CB 65.428 . 63.8 1.48 2.7133e-01 5981 1 1 1 1 76 SER H 7.983 . 8.28 0.59 6.1469e-01 5981 1 1 1 1 76 SER HA 5.136 . 4.48 0.4 1.0101e-01 5981 1 1 1 1 76 SER HB2 3.29 . 3.88 0.25 1.8275e-02 5981 1 1 1 1 76 SER HB3 4.285 . 3.85 0.27 1.0716e-01 5981 1 1 1 1 76 SER HG 9.362 A 5.36 1.03 1.0215e-04 5981 1 1 1 1 76 SER N 113.7 . 116.28 3.52 4.6359e-01 5981 1 1 1 1 87 HIS C 175.481 . 175.25 1.97 9.0666e-01 5981 1 1 1 1 87 HIS CA 60.629 . 56.52 2.31 7.5275e-02 5981 1 1 1 1 87 HIS CB 32.849 . 30.24 2.07 2.0753e-01 5981 1 1 1 1 87 HIS CD2 116.749 . 120.49 3.42 2.7402e-01 5981 1 1 1 1 87 HIS CE1 137.671 . 137.71 2.12 9.8532e-01 5981 1 1 1 1 87 HIS H 7.697 . 8.24 0.68 4.2456e-01 5981 1 1 1 1 87 HIS HA 4.073 . 4.61 0.43 2.1172e-01 5981 1 1 1 1 87 HIS HB2 2.845 . 3.1 0.36 4.7874e-01 5981 1 1 1 1 87 HIS HB3 3.2 . 3.04 0.38 6.7372e-01 5981 1 1 1 1 87 HIS HD2 7.044 . 7 0.43 9.1850e-01 5981 1 1 1 1 87 HIS HE1 8.042 . 7.95 0.48 8.4800e-01 5981 1 1 1 1 87 HIS N 118.257 . 119.69 4 7.2016e-01 5981 1 1 1 1 87 HIS ND1 171.526 . 195.02 18.51 2.0435e-01 5981 1 1 1 1 87 HIS NE2 247.152 A 182.41 14.4 6.9253e-06 5981 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 7 ILE ILE 0.52 5981 1 1 1 1 7 ILE CYS 0.41 5981 1 1 1 1 7 ILE GLY 0.05 5981 1 1 1 1 7 ILE ALA 0.01 5981 1 1 1 1 11 SER SER 0.99 5981 1 1 1 1 57 TRP CYS 0.5 5981 1 1 1 1 57 TRP TRP 0.49 5981 1 1 1 1 65 ARG ARG 0.37 5981 1 1 1 1 65 ARG CYS 0.32 5981 1 1 1 1 65 ARG LYS 0.23 5981 1 1 1 1 65 ARG GLY 0.06 5981 1 1 1 1 72 ASN ASN 0.49 5981 1 1 1 1 72 ASN ASP 0.37 5981 1 1 1 1 72 ASN CYS 0.12 5981 1 1 1 1 76 SER SER 0.97 5981 1 1 1 1 76 SER THR 0.02 5981 1 1 1 1 87 HIS CYS 0.7 5981 1 1 1 1 87 HIS HIS 0.18 5981 1 1 1 1 87 HIS TRP 0.09 5981 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5981 _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 5981 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5981 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5981 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5981 _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_