data_AVS_bmrb_pdb_report_6685 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6685 _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 6685 1 1 1 1 15 PRO Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CB > CG" 0.9931 6685 1 1 1 1 60 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6685 1 1 1 1 62 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6685 1 1 1 1 72 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6685 1 1 1 1 96 SER Anomalous Suspicious Consistent Anomalous Anomalous Consistent . . 6685 1 1 1 1 122 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HG2" 0.9976 6685 1 1 1 1 122 ARG . . . . . . "HD3 > HG2" 0.9974 6685 1 1 1 1 122 ARG . . . . . . "HD2 > HG3" 0.9983 6685 1 1 1 1 122 ARG . . . . . . "HD3 > HG3" 0.9982 6685 1 1 1 1 184 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6685 1 1 1 1 186 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6685 1 1 1 1 206 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6685 1 1 1 1 211 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6685 1 1 1 1 213 ALA Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 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 6685 1 1 1 1 15 PRO C 175.580 . 176.7 1.69 5.0751e-01 6685 1 1 1 1 15 PRO CA 64.083 . 63.3 1.64 6.3305e-01 6685 1 1 1 1 15 PRO CB 32.920 . 31.81 1.54 4.7105e-01 6685 1 1 1 1 15 PRO CG 50.072 M 27.14 1.18 3.9889e-84 6685 1 1 1 1 15 PRO HA 4.268 . 4.41 0.36 6.9325e-01 6685 1 1 1 1 15 PRO HB2 2.291 . 2.05 0.39 5.3661e-01 6685 1 1 1 1 15 PRO HB3 1.793 . 2.05 0.39 5.0991e-01 6685 1 1 1 1 60 VAL C 174.520 . 175.69 2.03 5.6438e-01 6685 1 1 1 1 60 VAL CA 64.116 . 62.48 3.04 5.9047e-01 6685 1 1 1 1 60 VAL CB 35.712 . 32.66 1.91 1.1006e-01 6685 1 1 1 1 60 VAL CG1 23.300 . 21.38 1.53 2.0951e-01 6685 1 1 1 1 60 VAL CG2 23.300 . 21.31 1.76 2.5819e-01 6685 1 1 1 1 60 VAL H 8.128 . 8.29 0.71 8.1951e-01 6685 1 1 1 1 60 VAL HA 4.671 . 4.16 0.57 3.6999e-01 6685 1 1 1 1 60 VAL HB 3.280 S 1.99 0.33 9.2644e-05 6685 1 1 1 1 60 VAL HG1 2.373 M 0.84 0.27 1.3646e-08 6685 1 1 1 1 60 VAL HG2 2.511 S 0.83 0.29 6.7692e-09 6685 1 1 1 1 60 VAL N 124.640 . 121.02 4.96 4.6549e-01 6685 1 1 1 1 62 MET C 176.915 . 176.3 2.13 7.7279e-01 6685 1 1 1 1 62 MET CA 56.697 . 56.16 2.34 8.1849e-01 6685 1 1 1 1 62 MET CB 38.958 . 32.9 2.23 6.5958e-03 6685 1 1 1 1 62 MET CG 32.131 . 32.07 1.45 9.6644e-01 6685 1 1 1 1 62 MET H 9.888 . 8.26 0.6 6.6610e-03 6685 1 1 1 1 62 MET HA 7.158 M 4.39 0.46 1.7725e-09 6685 1 1 1 1 62 MET HB2 2.768 . 2.03 0.38 5.2124e-02 6685 1 1 1 1 62 MET HB3 2.203 . 2.01 0.36 5.9188e-01 6685 1 1 1 1 62 MET HG2 3.044 . 2.44 0.36 9.3390e-02 6685 1 1 1 1 62 MET N 119.857 . 120.1 3.88 9.5006e-01 6685 1 1 1 1 72 SER C 172.633 . 174.53 1.73 2.7285e-01 6685 1 1 1 1 72 SER CA 57.044 . 58.57 2.12 4.7164e-01 6685 1 1 1 1 72 SER CB 65.160 . 63.8 1.57 3.8636e-01 6685 1 1 1 1 72 SER H 7.036 . 8.29 0.62 4.3116e-02 6685 1 1 1 1 72 SER HA 4.318 . 4.51 0.43 6.5523e-01 6685 1 1 1 1 72 SER HB2 1.299 M 3.88 0.29 5.5847e-19 6685 1 1 1 1 72 SER N 114.277 . 116.3 3.95 6.0854e-01 6685 1 1 1 1 96 SER C 177.467 . 174.53 1.73 8.9567e-02 6685 1 1 1 1 96 SER CA 62.030 . 58.57 2.12 1.0266e-01 6685 1 1 1 1 96 SER CB 54.146 M 63.8 1.57 7.7951e-10 6685 1 1 1 1 96 SER H 9.067 . 8.29 0.62 2.1012e-01 6685 1 1 1 1 96 SER HA 3.907 . 4.51 0.43 1.6082e-01 6685 1 1 1 1 96 SER HB2 1.355 M 3.88 0.29 3.1231e-18 6685 1 1 1 1 96 SER HB3 1.036 M 3.87 0.31 6.1344e-20 6685 1 1 1 1 96 SER N 115.340 . 116.3 3.95 8.0798e-01 6685 1 1 1 1 122 ARG C 175.671 . 176.49 2.16 7.0456e-01 6685 1 1 1 1 122 ARG CA 56.697 . 56.95 2.41 9.1639e-01 6685 1 1 1 1 122 ARG CB 34.553 . 30.66 1.77 2.7847e-02 6685 1 1 1 1 122 ARG CD 43.418 . 43.1 1.1 7.7251e-01 6685 1 1 1 1 122 ARG H 10.922 S 8.24 0.6 7.8220e-06 6685 1 1 1 1 122 ARG HA 5.841 S 4.27 0.44 3.5636e-04 6685 1 1 1 1 122 ARG HB2 2.006 . 1.79 0.28 4.4045e-01 6685 1 1 1 1 122 ARG HB3 1.400 . 1.78 0.28 1.7474e-01 6685 1 1 1 1 122 ARG HG2 3.129 M 1.58 0.27 9.6347e-09 6685 1 1 1 1 122 ARG HG3 3.009 S 1.58 0.27 1.2059e-07 6685 1 1 1 1 122 ARG HD2 2.891 . 3.13 0.23 2.9874e-01 6685 1 1 1 1 122 ARG HD3 2.671 . 3.13 0.22 3.6946e-02 6685 1 1 1 1 122 ARG N 124.109 . 120.61 3.9 3.6962e-01 6685 1 1 1 1 184 ARG C 180.912 . 176.49 2.16 4.0636e-02 6685 1 1 1 1 184 ARG CA 60.438 . 56.95 2.41 1.4781e-01 6685 1 1 1 1 184 ARG CB 32.803 . 30.66 1.77 2.2600e-01 6685 1 1 1 1 184 ARG CG 26.930 . 27.31 1.65 8.1786e-01 6685 1 1 1 1 184 ARG H 8.080 . 8.24 0.6 7.8973e-01 6685 1 1 1 1 184 ARG HA 5.588 . 4.27 0.44 2.7404e-03 6685 1 1 1 1 184 ARG HB2 3.354 M 1.79 0.28 2.3274e-08 6685 1 1 1 1 184 ARG HB3 3.156 S 1.78 0.28 8.9107e-07 6685 1 1 1 1 184 ARG HG2 1.500 . 1.58 0.27 7.6700e-01 6685 1 1 1 1 184 ARG N 122.514 . 120.61 3.9 6.2540e-01 6685 1 1 1 1 186 PHE C 181.329 M 175.49 2.13 6.1194e-03 6685 1 1 1 1 186 PHE CA 58.321 . 58.25 2.73 9.7925e-01 6685 1 1 1 1 186 PHE CB 36.448 . 39.95 2.04 8.6040e-02 6685 1 1 1 1 186 PHE H 9.428 . 8.42 0.74 1.7315e-01 6685 1 1 1 1 186 PHE N 120.920 . 120.69 4.18 9.5612e-01 6685 1 1 1 1 206 TYR C 175.139 . 175.39 1.89 8.9435e-01 6685 1 1 1 1 206 TYR CA 57.968 . 58.02 2.64 9.8429e-01 6685 1 1 1 1 206 TYR CB 43.974 . 39.16 2.23 3.0870e-02 6685 1 1 1 1 206 TYR H 9.970 . 8.37 0.75 3.2897e-02 6685 1 1 1 1 206 TYR HA 6.820 M 4.63 0.56 9.2024e-05 6685 1 1 1 1 206 TYR HB2 3.426 . 2.91 0.37 1.6314e-01 6685 1 1 1 1 206 TYR HB3 3.060 . 2.91 0.37 6.8518e-01 6685 1 1 1 1 206 TYR N 123.843 . 120.79 4.69 5.1507e-01 6685 1 1 1 1 211 ARG C 174.699 . 176.49 2.16 4.0701e-01 6685 1 1 1 1 211 ARG CA 54.323 . 56.95 2.41 2.7569e-01 6685 1 1 1 1 211 ARG CB 35.507 . 30.66 1.77 6.1736e-03 6685 1 1 1 1 211 ARG H 8.149 . 8.24 0.6 8.7945e-01 6685 1 1 1 1 211 ARG HA 5.643 . 4.27 0.44 1.8057e-03 6685 1 1 1 1 211 ARG HB2 4.765 M 1.79 0.28 2.2801e-26 6685 1 1 1 1 211 ARG N 115.340 . 120.61 3.9 1.7660e-01 6685 1 1 1 1 213 ALA C 176.206 . 177.8 2.18 4.6466e-01 6685 1 1 1 1 213 ALA CA 53.264 . 53.16 2.06 9.5974e-01 6685 1 1 1 1 213 ALA CB 19.044 . 18.9 1.85 9.3796e-01 6685 1 1 1 1 213 ALA H 11.857 M 8.2 0.6 1.0944e-09 6685 1 1 1 1 213 ALA HA 3.765 . 4.26 0.42 2.3857e-01 6685 1 1 1 1 213 ALA HB -0.378 S 1.38 0.25 2.0359e-12 6685 1 1 1 1 213 ALA N 103.117 S 123.23 3.7 5.4506e-08 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 6685 1 1 1 1 15 PRO CYS 0.99 6685 1 1 1 1 60 VAL VAL 0.6 6685 1 1 1 1 60 VAL CYS 0.38 6685 1 1 1 1 62 MET CYS 0.73 6685 1 1 1 1 62 MET GLU 0.12 6685 1 1 1 1 62 MET ILE 0.06 6685 1 1 1 1 62 MET MET 0.04 6685 1 1 1 1 62 MET LYS 0.02 6685 1 1 1 1 72 SER SER 0.98 6685 1 1 1 1 96 SER CYS 0.87 6685 1 1 1 1 96 SER PRO 0.12 6685 1 1 1 1 122 ARG CYS 0.59 6685 1 1 1 1 122 ARG LYS 0.18 6685 1 1 1 1 122 ARG GLY 0.1 6685 1 1 1 1 122 ARG ARG 0.1 6685 1 1 1 1 184 ARG CYS 0.36 6685 1 1 1 1 184 ARG PRO 0.17 6685 1 1 1 1 184 ARG ARG 0.17 6685 1 1 1 1 184 ARG LYS 0.12 6685 1 1 1 1 184 ARG GLN 0.09 6685 1 1 1 1 184 ARG ILE 0.02 6685 1 1 1 1 184 ARG GLU 0.01 6685 1 1 1 1 186 PHE CYS 0.28 6685 1 1 1 1 186 PHE GLU 0.27 6685 1 1 1 1 186 PHE TYR 0.14 6685 1 1 1 1 186 PHE ILE 0.09 6685 1 1 1 1 186 PHE PHE 0.07 6685 1 1 1 1 186 PHE MET 0.05 6685 1 1 1 1 186 PHE LYS 0.03 6685 1 1 1 1 186 PHE VAL 0.01 6685 1 1 1 1 186 PHE GLN 0.01 6685 1 1 1 1 206 TYR ARG 0.31 6685 1 1 1 1 206 TYR LEU 0.18 6685 1 1 1 1 206 TYR CYS 0.16 6685 1 1 1 1 206 TYR GLY 0.16 6685 1 1 1 1 206 TYR PHE 0.06 6685 1 1 1 1 206 TYR TYR 0.04 6685 1 1 1 1 206 TYR LYS 0.03 6685 1 1 1 1 206 TYR ASP 0.01 6685 1 1 1 1 211 ARG CYS 0.3 6685 1 1 1 1 211 ARG MET 0.17 6685 1 1 1 1 211 ARG GLU 0.16 6685 1 1 1 1 211 ARG LYS 0.09 6685 1 1 1 1 211 ARG ASN 0.08 6685 1 1 1 1 211 ARG GLN 0.07 6685 1 1 1 1 211 ARG TYR 0.04 6685 1 1 1 1 211 ARG PHE 0.01 6685 1 1 1 1 211 ARG HIS 0.01 6685 1 1 1 1 211 ARG TRP 0.01 6685 1 1 1 1 213 ALA ALA 0.68 6685 1 1 1 1 213 ALA MET 0.27 6685 1 1 1 1 213 ALA CYS 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6685 _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 6685 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 6685 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6685 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6685 _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_