data_AVS_bmrb_pdb_report_5054 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5054 _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 5054 1 1 1 1 14 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5054 1 1 1 1 18 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5054 1 1 1 1 22 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5054 1 1 1 1 41 GLN Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 5054 1 1 1 1 44 GLN Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 5054 1 1 1 1 61 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5054 1 1 1 1 134 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 5054 1 1 1 1 149 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5054 1 1 1 1 151 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 5054 1 1 1 1 14 ARG C 175.8 . 176.49 2.16 7.4939e-01 5054 1 1 1 1 14 ARG CA 56.2 . 56.95 2.41 7.5565e-01 5054 1 1 1 1 14 ARG CB 29.7 . 30.66 1.77 5.8756e-01 5054 1 1 1 1 14 ARG CG 28.6 . 27.31 1.65 4.3432e-01 5054 1 1 1 1 14 ARG CD 43.9 . 43.1 1.1 4.6706e-01 5054 1 1 1 1 14 ARG H 7.85 . 8.24 0.6 5.1569e-01 5054 1 1 1 1 14 ARG HA 3.15 . 4.27 0.44 1.0914e-02 5054 1 1 1 1 14 ARG HB2 1.43 . 1.79 0.28 1.9854e-01 5054 1 1 1 1 14 ARG HB3 -0.08 M 1.78 0.28 3.0766e-11 5054 1 1 1 1 14 ARG HG2 1.07 . 1.58 0.27 5.8907e-02 5054 1 1 1 1 14 ARG HG3 0.90 . 1.58 0.27 1.1785e-02 5054 1 1 1 1 14 ARG HD2 2.48 . 3.13 0.23 4.7120e-03 5054 1 1 1 1 14 ARG HD3 1.81 S 3.13 0.22 1.9732e-09 5054 1 1 1 1 14 ARG HE 6.72 . 7.32 0.52 2.4856e-01 5054 1 1 1 1 14 ARG N 128.1 . 120.61 3.9 5.4793e-02 5054 1 1 1 1 14 ARG NE 87.2 . 89.8 12.83 8.3941e-01 5054 1 1 1 1 18 GLY C 172.9 . 174.04 1.94 5.5678e-01 5054 1 1 1 1 18 GLY CA 42.1 . 45.33 1.42 2.2927e-02 5054 1 1 1 1 18 GLY H 7.35 . 8.34 0.74 1.8095e-01 5054 1 1 1 1 18 GLY HA2 3.79 . 3.95 0.4 6.8916e-01 5054 1 1 1 1 18 GLY HA3 0.25 M 3.93 0.4 3.5795e-20 5054 1 1 1 1 18 GLY N 108.3 . 109.91 4.29 7.0744e-01 5054 1 1 1 1 22 MET C 175.2 . 176.3 2.13 6.0555e-01 5054 1 1 1 1 22 MET CA 53.3 . 56.16 2.34 2.2162e-01 5054 1 1 1 1 22 MET CB 36.4 . 32.9 2.23 1.1653e-01 5054 1 1 1 1 22 MET CG 31.5 . 32.07 1.45 6.9424e-01 5054 1 1 1 1 22 MET CE 17.7 . 17.21 3.42 8.8607e-01 5054 1 1 1 1 22 MET H 9.28 . 8.26 0.6 8.9131e-02 5054 1 1 1 1 22 MET HA 6.28 M 4.39 0.46 3.9790e-05 5054 1 1 1 1 22 MET HB2 2.02 . 2.03 0.38 9.7901e-01 5054 1 1 1 1 22 MET HB3 1.92 . 2.01 0.36 8.0259e-01 5054 1 1 1 1 22 MET HG2 2.82 . 2.44 0.36 2.9117e-01 5054 1 1 1 1 22 MET HG3 2.48 . 2.41 0.4 8.6108e-01 5054 1 1 1 1 22 MET HE 2.14 . 1.86 0.47 5.5135e-01 5054 1 1 1 1 22 MET N 126.9 . 120.1 3.88 7.9675e-02 5054 1 1 1 1 41 GLN C 174.6 . 176.39 1.96 3.6110e-01 5054 1 1 1 1 41 GLN CA 55.4 . 56.62 2.19 5.7747e-01 5054 1 1 1 1 41 GLN CB 34.1 . 29.1 1.97 1.1147e-02 5054 1 1 1 1 41 GLN CG 34.8 . 33.72 1.1 3.2619e-01 5054 1 1 1 1 41 GLN H 9.24 . 8.22 0.62 9.9937e-02 5054 1 1 1 1 41 GLN HA 5.30 . 4.28 0.44 2.0439e-02 5054 1 1 1 1 41 GLN HB2 2.66 . 2.05 0.28 2.9364e-02 5054 1 1 1 1 41 GLN HB3 2.37 . 2.04 0.29 2.5515e-01 5054 1 1 1 1 41 GLN HG2 2.38 . 2.32 0.29 8.3609e-01 5054 1 1 1 1 41 GLN HG3 2.18 . 2.32 0.29 6.2927e-01 5054 1 1 1 1 41 GLN HE21 9.73 M 7.17 0.46 2.6183e-08 5054 1 1 1 1 41 GLN HE22 7.62 . 7.07 0.49 2.6167e-01 5054 1 1 1 1 41 GLN N 114.0 . 119.92 4.01 1.3986e-01 5054 1 1 1 1 41 GLN NE2 119.4 S 111.81 2.2 5.6059e-04 5054 1 1 1 1 44 GLN C 172.8 . 176.39 1.96 6.7006e-02 5054 1 1 1 1 44 GLN CA 54.6 . 56.62 2.19 3.5633e-01 5054 1 1 1 1 44 GLN CB 30.9 . 29.1 1.97 3.6087e-01 5054 1 1 1 1 44 GLN CG 34.6 . 33.72 1.1 4.2371e-01 5054 1 1 1 1 44 GLN H 7.63 . 8.22 0.62 3.4129e-01 5054 1 1 1 1 44 GLN HA 5.63 . 4.28 0.44 2.1537e-03 5054 1 1 1 1 44 GLN HB2 2.58 . 2.05 0.28 5.8377e-02 5054 1 1 1 1 44 GLN HB3 2.28 . 2.04 0.29 4.0791e-01 5054 1 1 1 1 44 GLN HG2 2.75 . 2.32 0.29 1.3814e-01 5054 1 1 1 1 44 GLN HG3 2.28 . 2.32 0.29 8.9030e-01 5054 1 1 1 1 44 GLN HE21 10.20 M 7.17 0.46 4.4893e-11 5054 1 1 1 1 44 GLN HE22 7.81 . 7.07 0.49 1.3099e-01 5054 1 1 1 1 44 GLN N 114.8 . 119.92 4.01 2.0167e-01 5054 1 1 1 1 44 GLN NE2 125.6 M 111.81 2.2 3.6529e-10 5054 1 1 1 1 61 LEU C 180.0 . 176.97 2.09 1.4713e-01 5054 1 1 1 1 61 LEU CA 58.9 . 55.65 2.21 1.4140e-01 5054 1 1 1 1 61 LEU CB 41.2 . 42.37 1.86 5.2933e-01 5054 1 1 1 1 61 LEU CG 25.7 . 26.77 1.25 3.9200e-01 5054 1 1 1 1 61 LEU CD1 24.9 . 24.73 1.71 9.2081e-01 5054 1 1 1 1 61 LEU CD2 29.6 M 24.1 1.78 2.0023e-03 5054 1 1 1 1 61 LEU H 8.07 . 8.22 0.65 8.1749e-01 5054 1 1 1 1 61 LEU HA 3.67 . 4.32 0.47 1.6667e-01 5054 1 1 1 1 61 LEU HB2 1.70 . 1.63 0.34 8.3688e-01 5054 1 1 1 1 61 LEU HB3 1.08 . 1.57 0.36 1.7348e-01 5054 1 1 1 1 61 LEU HG 1.20 . 1.54 0.33 3.0287e-01 5054 1 1 1 1 61 LEU HD1 0.34 . 0.77 0.27 1.1125e-01 5054 1 1 1 1 61 LEU HD2 0.10 . 0.76 0.28 1.8416e-02 5054 1 1 1 1 61 LEU N 118.9 . 121.98 4.07 4.4920e-01 5054 1 1 1 1 134 TRP C 174.4 . 176.1 1.89 3.6840e-01 5054 1 1 1 1 134 TRP CA 56.1 . 57.71 2.65 5.4349e-01 5054 1 1 1 1 134 TRP CB 33.4 . 30.16 2.19 1.3902e-01 5054 1 1 1 1 134 TRP CD1 126.5 . 126.16 1.76 8.4682e-01 5054 1 1 1 1 134 TRP CE3 121.7 . 120.38 1.5 3.7886e-01 5054 1 1 1 1 134 TRP CZ2 124.9 M 114.19 1.09 8.7276e-23 5054 1 1 1 1 134 TRP CZ3 122.1 . 121.57 1.76 7.6331e-01 5054 1 1 1 1 134 TRP CH2 114.9 M 123.75 1.34 3.9892e-11 5054 1 1 1 1 134 TRP H 8.44 . 8.35 0.84 9.1468e-01 5054 1 1 1 1 134 TRP HA 5.50 . 4.74 0.55 1.6703e-01 5054 1 1 1 1 134 TRP HB2 2.87 . 3.22 0.36 3.3094e-01 5054 1 1 1 1 134 TRP HB3 2.68 . 3.18 0.36 1.6487e-01 5054 1 1 1 1 134 TRP HD1 7.00 . 7.16 0.34 6.3793e-01 5054 1 1 1 1 134 TRP HE1 10.19 . 10.13 0.53 9.0987e-01 5054 1 1 1 1 134 TRP HE3 6.41 . 7.17 1.03 4.6060e-01 5054 1 1 1 1 134 TRP HZ2 7.16 . 7.14 0.89 9.8207e-01 5054 1 1 1 1 134 TRP HZ3 5.32 . 6.68 1.02 1.8242e-01 5054 1 1 1 1 134 TRP HH2 7.47 . 6.82 0.94 4.8926e-01 5054 1 1 1 1 134 TRP N 118.8 . 121.87 4.58 5.0266e-01 5054 1 1 1 1 134 TRP NE1 131.5 . 129.48 2.56 4.3008e-01 5054 1 1 1 1 149 PHE C 175.7 . 175.49 2.13 9.2146e-01 5054 1 1 1 1 149 PHE CA 59.0 . 58.25 2.73 7.8353e-01 5054 1 1 1 1 149 PHE CB 37.4 . 39.95 2.04 2.1130e-01 5054 1 1 1 1 149 PHE CD1 134.2 M 131.38 1.38 4.1005e-02 5054 1 1 1 1 149 PHE CD2 134.2 . 131.33 1.48 5.2478e-02 5054 1 1 1 1 149 PHE CE1 131.9 . 130.48 1.29 2.7099e-01 5054 1 1 1 1 149 PHE CE2 131.9 . 130.6 0.97 1.8018e-01 5054 1 1 1 1 149 PHE CZ 129.2 . 129.11 1.68 9.5728e-01 5054 1 1 1 1 149 PHE H 6.88 . 8.42 0.74 3.7427e-02 5054 1 1 1 1 149 PHE HA 4.78 . 4.62 0.58 7.8265e-01 5054 1 1 1 1 149 PHE HB2 3.70 . 2.99 0.37 5.4995e-02 5054 1 1 1 1 149 PHE HB3 3.20 . 2.97 0.38 5.4500e-01 5054 1 1 1 1 149 PHE HD1 7.18 . 6.91 0.82 7.4195e-01 5054 1 1 1 1 149 PHE HD2 7.18 . 6.89 0.86 7.3596e-01 5054 1 1 1 1 149 PHE HE1 6.89 . 6.95 0.82 9.4167e-01 5054 1 1 1 1 149 PHE HE2 6.89 . 6.94 0.86 9.5364e-01 5054 1 1 1 1 149 PHE HZ 6.66 . 6.92 0.8 7.4518e-01 5054 1 1 1 1 149 PHE N 111.0 . 120.69 4.18 2.0439e-02 5054 1 1 1 1 151 LYS C 174.3 . 176.46 2.05 2.9204e-01 5054 1 1 1 1 151 LYS CA 62.8 M 56.84 2.25 8.0757e-03 5054 1 1 1 1 151 LYS CB 31.2 . 32.83 1.88 3.8593e-01 5054 1 1 1 1 151 LYS CG 26.9 . 24.91 1.31 1.2874e-01 5054 1 1 1 1 151 LYS CD 29.7 . 28.78 1.39 5.0805e-01 5054 1 1 1 1 151 LYS CE 42.1 . 41.78 0.98 7.4402e-01 5054 1 1 1 1 151 LYS H 7.45 . 8.22 0.64 2.2893e-01 5054 1 1 1 1 151 LYS HA 3.72 . 4.28 0.45 2.1334e-01 5054 1 1 1 1 151 LYS HB2 1.97 . 1.79 0.25 4.7153e-01 5054 1 1 1 1 151 LYS HB3 1.87 . 1.78 0.26 7.2923e-01 5054 1 1 1 1 151 LYS HG2 1.50 . 1.38 0.27 6.5672e-01 5054 1 1 1 1 151 LYS HG3 1.41 . 1.37 0.29 8.9030e-01 5054 1 1 1 1 151 LYS HD2 1.77 . 1.61 0.25 5.2217e-01 5054 1 1 1 1 151 LYS HD3 1.77 . 1.61 0.25 5.2217e-01 5054 1 1 1 1 151 LYS HE2 3.14 . 2.93 0.2 2.9372e-01 5054 1 1 1 1 151 LYS HE3 3.14 . 2.93 0.2 2.9372e-01 5054 1 1 1 1 151 LYS N 123.6 . 121.16 4.11 5.5273e-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 5054 1 1 1 1 14 ARG ARG 0.4 5054 1 1 1 1 14 ARG CYS 0.37 5054 1 1 1 1 14 ARG GLY 0.15 5054 1 1 1 1 14 ARG LYS 0.05 5054 1 1 1 1 14 ARG LEU 0.01 5054 1 1 1 1 18 GLY LEU 0.26 5054 1 1 1 1 18 GLY LYS 0.22 5054 1 1 1 1 18 GLY ASP 0.12 5054 1 1 1 1 18 GLY ARG 0.11 5054 1 1 1 1 18 GLY PHE 0.08 5054 1 1 1 1 18 GLY CYS 0.07 5054 1 1 1 1 18 GLY TYR 0.05 5054 1 1 1 1 18 GLY ILE 0.02 5054 1 1 1 1 18 GLY ASN 0.01 5054 1 1 1 1 22 MET ALA 0.48 5054 1 1 1 1 22 MET CYS 0.27 5054 1 1 1 1 22 MET MET 0.23 5054 1 1 1 1 41 GLN CYS 0.59 5054 1 1 1 1 41 GLN MET 0.3 5054 1 1 1 1 41 GLN GLU 0.06 5054 1 1 1 1 41 GLN GLN 0.03 5054 1 1 1 1 44 GLN CYS 0.27 5054 1 1 1 1 44 GLN MET 0.25 5054 1 1 1 1 44 GLN GLN 0.19 5054 1 1 1 1 44 GLN GLU 0.17 5054 1 1 1 1 44 GLN LYS 0.09 5054 1 1 1 1 61 LEU CYS 0.62 5054 1 1 1 1 61 LEU ARG 0.25 5054 1 1 1 1 61 LEU LYS 0.09 5054 1 1 1 1 61 LEU LEU 0.02 5054 1 1 1 1 134 TRP CYS 0.97 5054 1 1 1 1 134 TRP HIS 0.02 5054 1 1 1 1 149 PHE CYS 0.89 5054 1 1 1 1 149 PHE PHE 0.1 5054 1 1 1 1 151 LYS CYS 0.53 5054 1 1 1 1 151 LYS ARG 0.29 5054 1 1 1 1 151 LYS LYS 0.12 5054 1 1 1 1 151 LYS GLY 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5054 _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 5054 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 5054 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5054 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5054 _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_