data_AVS_bmrb_pdb_report_7122 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7122 _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 7122 1 1 1 1 8 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 11 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 12 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 17 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 21 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 22 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 33 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 41 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 72 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 129 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 132 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 135 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 136 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7122 1 1 1 1 142 TYR Anomalous Consistent Consistent Anomalous 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 7122 1 1 1 1 8 TYR C 182.4 M 175.39 1.89 2.0808e-04 7122 1 1 1 1 8 TYR CA 58.0 . 58.02 2.64 9.9396e-01 7122 1 1 1 1 8 TYR CB 40.4 . 39.16 2.23 5.7817e-01 7122 1 1 1 1 8 TYR CD1 133.7 . 132.54 1.35 3.9020e-01 7122 1 1 1 1 8 TYR CE1 118.3 . 117.81 2.09 8.1464e-01 7122 1 1 1 1 8 TYR H 8.39 . 8.37 0.75 9.7873e-01 7122 1 1 1 1 8 TYR HA 4.76 . 4.63 0.56 8.1643e-01 7122 1 1 1 1 8 TYR HB2 2.87 . 2.91 0.37 9.1391e-01 7122 1 1 1 1 8 TYR HB3 2.64 . 2.91 0.37 4.6556e-01 7122 1 1 1 1 8 TYR HD1 6.88 . 6.87 0.65 9.8773e-01 7122 1 1 1 1 8 TYR HE1 6.86 . 6.64 0.58 7.0446e-01 7122 1 1 1 1 8 TYR N 118.7 . 120.79 4.69 6.5587e-01 7122 1 1 1 1 11 GLY C 182.5 M 174.04 1.94 1.2957e-05 7122 1 1 1 1 11 GLY CA 44.2 . 45.33 1.42 4.2616e-01 7122 1 1 1 1 11 GLY H 8.62 . 8.34 0.74 7.0515e-01 7122 1 1 1 1 11 GLY HA2 5.09 . 3.95 0.4 4.3719e-03 7122 1 1 1 1 11 GLY HA3 3.66 . 3.93 0.4 4.9968e-01 7122 1 1 1 1 11 GLY N 114.89 . 109.91 4.29 2.4571e-01 7122 1 1 1 1 12 MET C 182.0 M 176.3 2.13 7.4494e-03 7122 1 1 1 1 12 MET CA 55.4 . 56.16 2.34 7.4534e-01 7122 1 1 1 1 12 MET CB 38.4 . 32.9 2.23 1.3649e-02 7122 1 1 1 1 12 MET CG 31.9 . 32.07 1.45 9.0667e-01 7122 1 1 1 1 12 MET H 8.96 . 8.26 0.6 2.4334e-01 7122 1 1 1 1 12 MET HA 5.22 . 4.39 0.46 7.1177e-02 7122 1 1 1 1 12 MET HB2 1.75 . 2.03 0.38 4.6122e-01 7122 1 1 1 1 12 MET HG2 2.23 . 2.44 0.36 5.5967e-01 7122 1 1 1 1 12 MET HG3 2.31 . 2.41 0.4 8.0259e-01 7122 1 1 1 1 12 MET N 120.4 . 120.1 3.88 9.3837e-01 7122 1 1 1 1 17 ASN C 181.1 M 175.16 1.76 7.3816e-04 7122 1 1 1 1 17 ASN CA 53.4 . 53.43 1.94 9.8766e-01 7122 1 1 1 1 17 ASN CB 38.2 . 38.66 1.78 7.9608e-01 7122 1 1 1 1 17 ASN H 8.91 . 8.37 0.65 4.0610e-01 7122 1 1 1 1 17 ASN HA 4.75 . 4.7 0.39 8.9799e-01 7122 1 1 1 1 17 ASN HB2 2.96 . 2.8 0.34 6.3793e-01 7122 1 1 1 1 17 ASN N 122.3 . 119.13 4.42 4.7325e-01 7122 1 1 1 1 21 ARG C 182.3 M 176.49 2.16 7.1492e-03 7122 1 1 1 1 21 ARG CA 56.1 . 56.95 2.41 7.2432e-01 7122 1 1 1 1 21 ARG CB 33.5 . 30.66 1.77 1.0860e-01 7122 1 1 1 1 21 ARG CG 28.0 . 27.31 1.65 6.7581e-01 7122 1 1 1 1 21 ARG CD 43.4 . 43.1 1.1 7.8506e-01 7122 1 1 1 1 21 ARG H 7.45 . 8.24 0.6 1.8795e-01 7122 1 1 1 1 21 ARG HA 4.89 . 4.27 0.44 1.5881e-01 7122 1 1 1 1 21 ARG HB2 2.04 . 1.79 0.28 3.7193e-01 7122 1 1 1 1 21 ARG HB3 1.41 . 1.78 0.28 1.8636e-01 7122 1 1 1 1 21 ARG HG2 1.94 . 1.58 0.27 1.8242e-01 7122 1 1 1 1 21 ARG HG3 1.44 . 1.58 0.27 6.0410e-01 7122 1 1 1 1 21 ARG HD2 3.26 . 3.13 0.23 5.7193e-01 7122 1 1 1 1 21 ARG N 122.2 . 120.61 3.9 6.8350e-01 7122 1 1 1 1 22 ASN C 181.8 M 175.16 1.76 1.6147e-04 7122 1 1 1 1 22 ASN CA 53.2 . 53.43 1.94 9.0563e-01 7122 1 1 1 1 22 ASN CB 42.9 . 38.66 1.78 1.7218e-02 7122 1 1 1 1 22 ASN H 9.21 . 8.37 0.65 1.9625e-01 7122 1 1 1 1 22 ASN HA 5.59 . 4.7 0.39 2.2486e-02 7122 1 1 1 1 22 ASN HB2 2.80 . 2.8 0.34 1.0000e+00 7122 1 1 1 1 22 ASN HB3 2.31 . 2.78 0.34 1.6686e-01 7122 1 1 1 1 22 ASN N 120.4 . 119.13 4.42 7.7386e-01 7122 1 1 1 1 33 ASN C 180.4 M 175.16 1.76 2.9083e-03 7122 1 1 1 1 33 ASN CA 54.3 . 53.43 1.94 6.5383e-01 7122 1 1 1 1 33 ASN CB 37.9 . 38.66 1.78 6.6940e-01 7122 1 1 1 1 33 ASN H 7.81 . 8.37 0.65 3.8894e-01 7122 1 1 1 1 33 ASN HA 4.49 . 4.7 0.39 5.9026e-01 7122 1 1 1 1 33 ASN HB2 2.72 . 2.8 0.34 8.1398e-01 7122 1 1 1 1 33 ASN HB3 2.39 . 2.78 0.34 2.5136e-01 7122 1 1 1 1 33 ASN N 115.8 . 119.13 4.42 4.5121e-01 7122 1 1 1 1 41 SER C 181.5 M 174.53 1.73 5.6038e-05 7122 1 1 1 1 41 SER CA 59.4 . 58.57 2.12 6.9542e-01 7122 1 1 1 1 41 SER CB 63.7 . 63.8 1.57 9.4921e-01 7122 1 1 1 1 41 SER H 8.66 . 8.29 0.62 5.5066e-01 7122 1 1 1 1 41 SER HA 4.49 . 4.51 0.43 9.6290e-01 7122 1 1 1 1 41 SER HB2 3.94 . 3.88 0.29 8.3609e-01 7122 1 1 1 1 41 SER N 122.2 . 116.3 3.95 1.3526e-01 7122 1 1 1 1 72 SER C 181.9 M 174.53 1.73 2.0432e-05 7122 1 1 1 1 72 SER CA 57.2 . 58.57 2.12 5.1813e-01 7122 1 1 1 1 72 SER CB 63.3 . 63.8 1.57 7.5013e-01 7122 1 1 1 1 72 SER H 8.52 . 8.29 0.62 7.1066e-01 7122 1 1 1 1 72 SER HA 4.77 . 4.51 0.43 5.4541e-01 7122 1 1 1 1 72 SER HB2 3.98 . 3.88 0.29 7.3022e-01 7122 1 1 1 1 72 SER HB3 3.94 . 3.87 0.31 8.2135e-01 7122 1 1 1 1 72 SER N 118.2 . 116.3 3.95 6.3051e-01 7122 1 1 1 1 129 HIS C 182.8 M 175.19 2.14 3.7644e-04 7122 1 1 1 1 129 HIS CA 57.2 . 56.37 2.4 7.2947e-01 7122 1 1 1 1 129 HIS CB 29.3 . 29.95 2.15 7.6240e-01 7122 1 1 1 1 129 HIS H 8.10 . 8.25 0.74 8.3937e-01 7122 1 1 1 1 129 HIS HA 4.22 . 4.62 0.51 4.3286e-01 7122 1 1 1 1 129 HIS HB2 2.77 . 3.12 0.43 4.1567e-01 7122 1 1 1 1 129 HIS HB3 2.36 . 3.11 0.45 9.5581e-02 7122 1 1 1 1 129 HIS HE1 8.49 . 8.08 0.57 4.7196e-01 7122 1 1 1 1 129 HIS N 118.9 . 119.44 4.52 9.0490e-01 7122 1 1 1 1 132 VAL C 182.3 M 175.69 2.03 1.1293e-03 7122 1 1 1 1 132 VAL CA 58.7 . 62.48 3.04 2.1371e-01 7122 1 1 1 1 132 VAL CB 34.3 . 32.66 1.91 3.9054e-01 7122 1 1 1 1 132 VAL CG1 17.2 . 21.38 1.53 6.2946e-03 7122 1 1 1 1 132 VAL CG2 21.3 . 21.31 1.76 9.9547e-01 7122 1 1 1 1 132 VAL H 8.47 . 8.29 0.71 7.9987e-01 7122 1 1 1 1 132 VAL HA 4.51 . 4.16 0.57 5.3919e-01 7122 1 1 1 1 132 VAL HB 2.46 . 1.99 0.33 1.5438e-01 7122 1 1 1 1 132 VAL HG1 0.71 . 0.84 0.27 6.3017e-01 7122 1 1 1 1 132 VAL HG2 0.87 . 0.83 0.29 8.9030e-01 7122 1 1 1 1 132 VAL N 119.3 . 121.02 4.96 7.2876e-01 7122 1 1 1 1 135 ASN C 181.4 M 175.16 1.76 3.9194e-04 7122 1 1 1 1 135 ASN CA 57.7 . 53.43 1.94 2.7734e-02 7122 1 1 1 1 135 ASN CB 41.5 . 38.66 1.78 1.1060e-01 7122 1 1 1 1 135 ASN H 8.26 . 8.37 0.65 8.6562e-01 7122 1 1 1 1 135 ASN HA 5.00 . 4.7 0.39 4.4176e-01 7122 1 1 1 1 135 ASN HB2 2.97 . 2.8 0.34 6.1707e-01 7122 1 1 1 1 135 ASN HB3 2.82 . 2.78 0.34 9.0635e-01 7122 1 1 1 1 135 ASN N 112.6 . 119.13 4.42 1.3957e-01 7122 1 1 1 1 136 SER C 182.2 M 174.53 1.73 9.2704e-06 7122 1 1 1 1 136 SER CA 57.7 . 58.57 2.12 6.8153e-01 7122 1 1 1 1 136 SER CB 64.6 . 63.8 1.57 6.1036e-01 7122 1 1 1 1 136 SER H 7.37 . 8.29 0.62 1.3784e-01 7122 1 1 1 1 136 SER HA 4.68 . 4.51 0.43 6.9259e-01 7122 1 1 1 1 136 SER HB2 4.19 . 3.88 0.29 2.8509e-01 7122 1 1 1 1 136 SER HB3 3.99 . 3.87 0.31 6.9868e-01 7122 1 1 1 1 136 SER N 111.8 . 116.3 3.95 2.5460e-01 7122 1 1 1 1 142 TYR C 181.6 M 175.39 1.89 1.0172e-03 7122 1 1 1 1 142 TYR CA 57.9 . 58.02 2.64 9.6375e-01 7122 1 1 1 1 142 TYR CB 39.2 . 39.16 2.23 9.8569e-01 7122 1 1 1 1 142 TYR CD1 133.7 . 132.54 1.35 3.9020e-01 7122 1 1 1 1 142 TYR CE1 118.3 . 117.81 2.09 8.1464e-01 7122 1 1 1 1 142 TYR H 5.62 M 8.37 0.75 2.4573e-04 7122 1 1 1 1 142 TYR HA 4.33 . 4.63 0.56 5.9216e-01 7122 1 1 1 1 142 TYR HB2 3.17 . 2.91 0.37 4.8224e-01 7122 1 1 1 1 142 TYR HB3 2.38 . 2.91 0.37 1.5202e-01 7122 1 1 1 1 142 TYR HD1 6.14 . 6.87 0.65 2.6140e-01 7122 1 1 1 1 142 TYR HE1 6.31 . 6.64 0.58 5.6938e-01 7122 1 1 1 1 142 TYR N 113.8 . 120.79 4.69 1.3612e-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 7122 1 1 1 1 8 TYR TYR 0.58 7122 1 1 1 1 8 TYR CYS 0.41 7122 1 1 1 1 11 GLY GLY 0.32 7122 1 1 1 1 11 GLY LEU 0.24 7122 1 1 1 1 11 GLY ARG 0.23 7122 1 1 1 1 11 GLY CYS 0.1 7122 1 1 1 1 11 GLY PHE 0.02 7122 1 1 1 1 11 GLY ASP 0.02 7122 1 1 1 1 11 GLY TYR 0.01 7122 1 1 1 1 11 GLY LYS 0.01 7122 1 1 1 1 12 MET CYS 0.67 7122 1 1 1 1 12 MET GLU 0.19 7122 1 1 1 1 12 MET MET 0.08 7122 1 1 1 1 12 MET ILE 0.03 7122 1 1 1 1 17 ASN ASN 0.44 7122 1 1 1 1 17 ASN CYS 0.19 7122 1 1 1 1 17 ASN ASP 0.13 7122 1 1 1 1 17 ASN TYR 0.09 7122 1 1 1 1 17 ASN PHE 0.06 7122 1 1 1 1 17 ASN GLU 0.02 7122 1 1 1 1 17 ASN LEU 0.02 7122 1 1 1 1 17 ASN MET 0.01 7122 1 1 1 1 21 ARG CYS 0.42 7122 1 1 1 1 21 ARG ARG 0.26 7122 1 1 1 1 21 ARG LYS 0.23 7122 1 1 1 1 21 ARG GLY 0.08 7122 1 1 1 1 22 ASN LEU 0.29 7122 1 1 1 1 22 ASN ASP 0.19 7122 1 1 1 1 22 ASN ARG 0.16 7122 1 1 1 1 22 ASN CYS 0.11 7122 1 1 1 1 22 ASN LYS 0.08 7122 1 1 1 1 22 ASN GLY 0.04 7122 1 1 1 1 22 ASN PHE 0.03 7122 1 1 1 1 22 ASN ASN 0.03 7122 1 1 1 1 22 ASN TYR 0.02 7122 1 1 1 1 33 ASN ASN 0.33 7122 1 1 1 1 33 ASN CYS 0.22 7122 1 1 1 1 33 ASN TYR 0.12 7122 1 1 1 1 33 ASN ASP 0.09 7122 1 1 1 1 33 ASN PHE 0.08 7122 1 1 1 1 33 ASN GLU 0.06 7122 1 1 1 1 33 ASN MET 0.02 7122 1 1 1 1 33 ASN LEU 0.01 7122 1 1 1 1 33 ASN ILE 0.01 7122 1 1 1 1 41 SER SER 0.99 7122 1 1 1 1 72 SER SER 0.99 7122 1 1 1 1 129 HIS GLN 0.16 7122 1 1 1 1 129 HIS LYS 0.15 7122 1 1 1 1 129 HIS GLU 0.15 7122 1 1 1 1 129 HIS HIS 0.15 7122 1 1 1 1 129 HIS CYS 0.13 7122 1 1 1 1 129 HIS ARG 0.12 7122 1 1 1 1 129 HIS MET 0.04 7122 1 1 1 1 129 HIS ILE 0.03 7122 1 1 1 1 129 HIS LEU 0.01 7122 1 1 1 1 132 VAL CYS 0.92 7122 1 1 1 1 132 VAL VAL 0.04 7122 1 1 1 1 132 VAL ALA 0.01 7122 1 1 1 1 132 VAL ILE 0.01 7122 1 1 1 1 135 ASN LYS 0.21 7122 1 1 1 1 135 ASN PHE 0.17 7122 1 1 1 1 135 ASN LEU 0.14 7122 1 1 1 1 135 ASN TYR 0.13 7122 1 1 1 1 135 ASN CYS 0.13 7122 1 1 1 1 135 ASN ARG 0.08 7122 1 1 1 1 135 ASN ASP 0.06 7122 1 1 1 1 135 ASN ILE 0.03 7122 1 1 1 1 136 SER SER 0.99 7122 1 1 1 1 142 TYR TYR 0.55 7122 1 1 1 1 142 TYR CYS 0.44 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7122 _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 7122 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 7122 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7122 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7122 _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_