data_AVS_bmrb_pdb_report_5352 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5352 _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 5352 1 1 1 1 12 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5352 1 1 1 1 49 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5352 1 1 1 1 56 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5352 1 1 1 1 57 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5352 1 1 1 1 60 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5352 1 1 1 1 90 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5352 1 1 1 1 94 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5352 1 1 1 1 96 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5352 1 1 1 1 118 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5352 1 1 1 1 143 GLN Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5352 1 1 1 1 162 HIS Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5352 1 1 1 1 166 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5352 1 1 1 1 167 GLU 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 5352 1 1 1 1 12 ASP C 174.90 . 176.41 1.77 3.9360e-01 5352 1 1 1 1 12 ASP CA 54.69 . 54.52 2.1 9.3548e-01 5352 1 1 1 1 12 ASP CB 39.79 . 40.7 1.67 5.8582e-01 5352 1 1 1 1 12 ASP CG 181.60 M 178.41 1.84 8.2972e-02 5352 1 1 1 1 12 ASP H 8.91 . 8.33 0.57 3.0889e-01 5352 1 1 1 1 12 ASP HA 4.24 . 4.61 0.31 2.3265e-01 5352 1 1 1 1 12 ASP HB2 3.29 . 2.74 0.29 5.7887e-02 5352 1 1 1 1 12 ASP HB3 2.32 . 2.7 0.29 1.9008e-01 5352 1 1 1 1 12 ASP N 127.49 . 120.73 4.2 1.0750e-01 5352 1 1 1 1 49 ARG C 175.38 . 176.49 2.16 6.0733e-01 5352 1 1 1 1 49 ARG CA 55.30 . 56.95 2.41 4.9357e-01 5352 1 1 1 1 49 ARG CB 35.23 . 30.66 1.77 9.8252e-03 5352 1 1 1 1 49 ARG CG 26.55 . 27.31 1.65 6.4508e-01 5352 1 1 1 1 49 ARG CD 46.11 M 43.1 1.1 6.2122e-03 5352 1 1 1 1 49 ARG H 8.42 . 8.24 0.6 7.6418e-01 5352 1 1 1 1 49 ARG HA 5.43 . 4.27 0.44 8.3800e-03 5352 1 1 1 1 49 ARG HB2 1.70 . 1.79 0.28 7.4789e-01 5352 1 1 1 1 49 ARG HB3 1.70 . 1.78 0.28 7.7510e-01 5352 1 1 1 1 49 ARG HG2 1.61 . 1.58 0.27 9.1153e-01 5352 1 1 1 1 49 ARG HG3 1.25 . 1.58 0.27 2.2162e-01 5352 1 1 1 1 49 ARG HD2 2.90 . 3.13 0.23 3.1731e-01 5352 1 1 1 1 49 ARG HD3 2.65 . 3.13 0.22 2.9123e-02 5352 1 1 1 1 49 ARG N 118.44 . 120.61 3.9 5.7793e-01 5352 1 1 1 1 56 GLU C 174.84 . 176.93 2.11 3.2192e-01 5352 1 1 1 1 56 GLU CA 57.88 . 57.42 2.19 8.3363e-01 5352 1 1 1 1 56 GLU CB 26.60 . 30.07 1.84 5.9313e-02 5352 1 1 1 1 56 GLU CG 36.86 . 36.01 1.51 5.7349e-01 5352 1 1 1 1 56 GLU CD 182.66 . 181.94 1.85 6.9714e-01 5352 1 1 1 1 56 GLU H 7.41 . 8.34 0.61 1.2736e-01 5352 1 1 1 1 56 GLU HA 3.52 . 4.26 0.43 8.5264e-02 5352 1 1 1 1 56 GLU HB2 2.41 . 2.04 0.22 9.2604e-02 5352 1 1 1 1 56 GLU HB3 2.16 . 2.04 0.23 6.0185e-01 5352 1 1 1 1 56 GLU HG2 2.30 . 2.31 0.21 9.6202e-01 5352 1 1 1 1 56 GLU HG3 2.05 . 2.31 0.21 2.1568e-01 5352 1 1 1 1 56 GLU N 109.30 M 120.68 3.68 1.9855e-03 5352 1 1 1 1 57 THR C 175.78 . 174.6 1.8 5.1211e-01 5352 1 1 1 1 57 THR CA 62.25 . 62.15 2.72 9.7067e-01 5352 1 1 1 1 57 THR CB 72.15 . 69.64 1.7 1.3982e-01 5352 1 1 1 1 57 THR CG2 20.76 . 21.44 1.39 6.2469e-01 5352 1 1 1 1 57 THR H 8.27 . 8.27 0.62 1.0000e+00 5352 1 1 1 1 57 THR HA 6.67 M 4.48 0.5 1.1868e-05 5352 1 1 1 1 57 THR HB 4.25 . 4.17 0.37 8.2882e-01 5352 1 1 1 1 57 THR HG2 1.13 . 1.16 0.28 9.1468e-01 5352 1 1 1 1 57 THR N 105.46 . 115.7 5.05 4.2589e-02 5352 1 1 1 1 60 HIS C 178.04 . 175.19 2.14 1.8293e-01 5352 1 1 1 1 60 HIS CA 60.68 . 56.37 2.4 7.2521e-02 5352 1 1 1 1 60 HIS CB 30.42 . 29.95 2.15 8.2696e-01 5352 1 1 1 1 60 HIS CG 135.36 . 130.59 3.41 1.6186e-01 5352 1 1 1 1 60 HIS CD2 120.29 . 119.84 3.3 8.9153e-01 5352 1 1 1 1 60 HIS CE1 136.42 . 136.05 3.58 9.1768e-01 5352 1 1 1 1 60 HIS H 10.63 . 8.25 0.74 1.2989e-03 5352 1 1 1 1 60 HIS HA 3.94 . 4.62 0.51 1.8242e-01 5352 1 1 1 1 60 HIS HB2 3.26 . 3.12 0.43 7.4474e-01 5352 1 1 1 1 60 HIS HB3 3.16 . 3.11 0.45 9.1153e-01 5352 1 1 1 1 60 HIS HD2 7.23 . 7.08 0.5 7.6418e-01 5352 1 1 1 1 60 HIS HE1 7.47 . 8.08 0.57 2.8454e-01 5352 1 1 1 1 60 HIS N 122.06 . 119.44 4.52 5.6215e-01 5352 1 1 1 1 60 HIS ND1 248.53 M 190.74 22.84 1.1399e-02 5352 1 1 1 1 60 HIS NE2 167.85 . 179.81 13.86 3.8818e-01 5352 1 1 1 1 90 ASP C 173.55 . 176.41 1.77 1.0613e-01 5352 1 1 1 1 90 ASP CA 55.10 . 54.52 2.1 7.8240e-01 5352 1 1 1 1 90 ASP CB 40.13 . 40.7 1.67 7.3286e-01 5352 1 1 1 1 90 ASP CG 181.52 M 178.41 1.84 9.0986e-02 5352 1 1 1 1 90 ASP H 8.42 . 8.33 0.57 8.7454e-01 5352 1 1 1 1 90 ASP HA 4.26 . 4.61 0.31 2.5888e-01 5352 1 1 1 1 90 ASP HB2 3 . 2.74 0.29 3.6996e-01 5352 1 1 1 1 90 ASP HB3 2.58 . 2.7 0.29 6.7903e-01 5352 1 1 1 1 90 ASP N 118.48 . 120.73 4.2 5.9216e-01 5352 1 1 1 1 94 GLU C 173.99 . 176.93 2.11 1.6351e-01 5352 1 1 1 1 94 GLU CA 53.57 . 57.42 2.19 7.8749e-02 5352 1 1 1 1 94 GLU CB 32.38 . 30.07 1.84 2.0932e-01 5352 1 1 1 1 94 GLU CG 35.97 . 36.01 1.51 9.7887e-01 5352 1 1 1 1 94 GLU CD 182.84 . 181.94 1.85 6.2662e-01 5352 1 1 1 1 94 GLU H 7.99 . 8.34 0.61 5.6612e-01 5352 1 1 1 1 94 GLU HA 6.31 M 4.26 0.43 1.8658e-06 5352 1 1 1 1 94 GLU HB2 3.41 M 2.04 0.22 4.7462e-10 5352 1 1 1 1 94 GLU HB3 1.52 . 2.04 0.23 2.3767e-02 5352 1 1 1 1 94 GLU HG2 1.08 S 2.31 0.21 4.7090e-09 5352 1 1 1 1 94 GLU HG3 0.22 M 2.31 0.21 2.4622e-23 5352 1 1 1 1 94 GLU N 130.02 . 120.68 3.68 1.1147e-02 5352 1 1 1 1 96 TYR C 176.82 . 175.39 1.89 4.4928e-01 5352 1 1 1 1 96 TYR CA 57.22 . 58.02 2.64 7.6187e-01 5352 1 1 1 1 96 TYR CB 46.07 M 39.16 2.23 1.9440e-03 5352 1 1 1 1 96 TYR H 8.30 . 8.37 0.75 9.2564e-01 5352 1 1 1 1 96 TYR HA 5.25 . 4.63 0.56 2.6823e-01 5352 1 1 1 1 96 TYR HB2 2.47 . 2.91 0.37 2.3437e-01 5352 1 1 1 1 96 TYR HB3 2.19 . 2.91 0.37 5.1661e-02 5352 1 1 1 1 96 TYR N 114.07 . 120.79 4.69 1.5190e-01 5352 1 1 1 1 118 ASP C 177.45 . 176.41 1.77 5.5682e-01 5352 1 1 1 1 118 ASP CA 55.70 . 54.52 2.1 5.7418e-01 5352 1 1 1 1 118 ASP CB 40.73 . 40.7 1.67 9.8567e-01 5352 1 1 1 1 118 ASP CG 181.35 M 178.41 1.84 1.1008e-01 5352 1 1 1 1 118 ASP H 9.07 . 8.33 0.57 1.9420e-01 5352 1 1 1 1 118 ASP HA 4.42 . 4.61 0.31 5.3994e-01 5352 1 1 1 1 118 ASP HB2 3.42 . 2.74 0.29 1.9036e-02 5352 1 1 1 1 118 ASP HB3 3.13 . 2.7 0.29 1.3814e-01 5352 1 1 1 1 118 ASP N 121.88 . 120.73 4.2 7.8423e-01 5352 1 1 1 1 143 GLN C 175.76 . 176.39 1.96 7.4789e-01 5352 1 1 1 1 143 GLN CA 52.97 . 56.62 2.19 9.5581e-02 5352 1 1 1 1 143 GLN CB 32.16 . 29.1 1.97 1.2035e-01 5352 1 1 1 1 143 GLN CG 34.54 . 33.72 1.1 4.5600e-01 5352 1 1 1 1 143 GLN CD 181.35 M 179.68 1.17 1.5348e-01 5352 1 1 1 1 143 GLN H 8.49 . 8.22 0.62 6.6321e-01 5352 1 1 1 1 143 GLN HA 5.86 S 4.28 0.44 3.2953e-04 5352 1 1 1 1 143 GLN HB2 2.45 . 2.05 0.28 1.5313e-01 5352 1 1 1 1 143 GLN HB3 1.47 . 2.04 0.29 4.9354e-02 5352 1 1 1 1 143 GLN HG2 2.39 . 2.32 0.29 8.0926e-01 5352 1 1 1 1 143 GLN HG3 1.99 . 2.32 0.29 2.5515e-01 5352 1 1 1 1 143 GLN NE2 115.50 . 111.81 2.2 9.3489e-02 5352 1 1 1 1 162 HIS C 175.11 . 175.19 2.14 9.7018e-01 5352 1 1 1 1 162 HIS CA 60.85 . 56.37 2.4 6.1948e-02 5352 1 1 1 1 162 HIS CB 30.07 . 29.95 2.15 9.5549e-01 5352 1 1 1 1 162 HIS CG 137.51 M 130.59 3.41 4.2425e-02 5352 1 1 1 1 162 HIS CD2 115.96 . 119.84 3.3 2.3969e-01 5352 1 1 1 1 162 HIS CE1 136.77 . 136.05 3.58 8.4061e-01 5352 1 1 1 1 162 HIS H 6.90 . 8.25 0.74 6.8103e-02 5352 1 1 1 1 162 HIS HA 3.32 . 4.62 0.51 1.0803e-02 5352 1 1 1 1 162 HIS HB2 2.46 . 3.12 0.43 1.2481e-01 5352 1 1 1 1 162 HIS HB3 1.65 . 3.11 0.45 1.1768e-03 5352 1 1 1 1 162 HIS HD2 6.42 . 7.08 0.5 1.8683e-01 5352 1 1 1 1 162 HIS HE1 5.48 S 8.08 0.57 5.0813e-06 5352 1 1 1 1 162 HIS N 121 . 119.44 4.52 7.2999e-01 5352 1 1 1 1 162 HIS NE2 169.46 . 179.81 13.86 4.5521e-01 5352 1 1 1 1 166 TRP C 180.02 . 176.1 1.89 3.8072e-02 5352 1 1 1 1 166 TRP CA 57.82 . 57.71 2.65 9.6689e-01 5352 1 1 1 1 166 TRP CB 27.15 . 30.16 2.19 1.6931e-01 5352 1 1 1 1 166 TRP CG 112.35 . 110.37 1.55 2.0145e-01 5352 1 1 1 1 166 TRP CD1 122.84 . 126.16 1.76 5.9246e-02 5352 1 1 1 1 166 TRP CE2 139.71 M 137.38 2.86 4.1525e-01 5352 1 1 1 1 166 TRP H 8.58 . 8.35 0.84 7.8423e-01 5352 1 1 1 1 166 TRP HA 4.69 . 4.74 0.55 9.2757e-01 5352 1 1 1 1 166 TRP HB2 3.57 . 3.22 0.36 3.3094e-01 5352 1 1 1 1 166 TRP HB3 3.16 . 3.18 0.36 9.5570e-01 5352 1 1 1 1 166 TRP HD1 6.64 . 7.16 0.34 1.2616e-01 5352 1 1 1 1 166 TRP HE1 9.67 . 10.13 0.53 3.8544e-01 5352 1 1 1 1 166 TRP N 120.50 . 121.87 4.58 7.6484e-01 5352 1 1 1 1 166 TRP NE1 125.62 . 129.48 2.56 1.3160e-01 5352 1 1 1 1 167 GLU C 181.28 . 176.93 2.11 3.9245e-02 5352 1 1 1 1 167 GLU CA 60.85 . 57.42 2.19 1.1730e-01 5352 1 1 1 1 167 GLU CB 29.34 . 30.07 1.84 6.9156e-01 5352 1 1 1 1 167 GLU CG 38.78 . 36.01 1.51 6.6589e-02 5352 1 1 1 1 167 GLU CD 185.27 M 181.94 1.85 7.1861e-02 5352 1 1 1 1 167 GLU H 8.58 . 8.34 0.61 6.9399e-01 5352 1 1 1 1 167 GLU HA 3.78 . 4.26 0.43 2.6430e-01 5352 1 1 1 1 167 GLU HB2 2.31 . 2.04 0.22 2.1972e-01 5352 1 1 1 1 167 GLU HB3 2.02 . 2.04 0.23 9.3071e-01 5352 1 1 1 1 167 GLU HG2 2.99 . 2.31 0.21 1.2033e-03 5352 1 1 1 1 167 GLU HG3 2.47 . 2.31 0.21 4.4612e-01 5352 1 1 1 1 167 GLU N 120.23 . 120.68 3.68 9.0268e-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 5352 1 1 1 1 12 ASP CYS 0.56 5352 1 1 1 1 12 ASP ASP 0.38 5352 1 1 1 1 12 ASP GLU 0.05 5352 1 1 1 1 49 ARG CYS 0.58 5352 1 1 1 1 49 ARG GLY 0.41 5352 1 1 1 1 56 GLU CYS 0.69 5352 1 1 1 1 56 GLU GLU 0.3 5352 1 1 1 1 57 THR THR 0.9 5352 1 1 1 1 57 THR CYS 0.09 5352 1 1 1 1 60 HIS CYS 0.58 5352 1 1 1 1 60 HIS HIS 0.41 5352 1 1 1 1 90 ASP CYS 0.56 5352 1 1 1 1 90 ASP ASP 0.4 5352 1 1 1 1 90 ASP GLU 0.03 5352 1 1 1 1 94 GLU CYS 0.62 5352 1 1 1 1 94 GLU GLU 0.36 5352 1 1 1 1 96 TYR GLY 0.62 5352 1 1 1 1 96 TYR CYS 0.21 5352 1 1 1 1 96 TYR LEU 0.11 5352 1 1 1 1 96 TYR ARG 0.02 5352 1 1 1 1 96 TYR PHE 0.01 5352 1 1 1 1 118 ASP CYS 0.56 5352 1 1 1 1 118 ASP ASP 0.42 5352 1 1 1 1 118 ASP GLU 0.01 5352 1 1 1 1 143 GLN CYS 0.61 5352 1 1 1 1 143 GLN GLU 0.24 5352 1 1 1 1 143 GLN GLN 0.14 5352 1 1 1 1 162 HIS CYS 0.82 5352 1 1 1 1 162 HIS HIS 0.17 5352 1 1 1 1 166 TRP CYS 0.79 5352 1 1 1 1 166 TRP TRP 0.18 5352 1 1 1 1 166 TRP HIS 0.02 5352 1 1 1 1 167 GLU CYS 0.89 5352 1 1 1 1 167 GLU GLU 0.1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5352 _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 5352 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 5352 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5352 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5352 _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_