data_AVS_bmrb_pdb_report_10317 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10317 _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 23 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB3" 0.9958 10317 1 1 1 1 27 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10317 1 1 1 1 30 GLN Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 10317 1 1 1 1 56 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10317 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 23 ARG C 171.892 . 176.49 2.16 3.3279e-02 10317 1 1 1 1 23 ARG CA 55.556 . 56.95 2.41 5.6298e-01 10317 1 1 1 1 23 ARG CB 32.254 . 30.66 1.77 3.6782e-01 10317 1 1 1 1 23 ARG CG 26.827 . 27.31 1.65 7.6973e-01 10317 1 1 1 1 23 ARG CD 42.695 . 43.1 1.1 7.1274e-01 10317 1 1 1 1 23 ARG H 7.040 . 8.24 0.6 4.5500e-02 10317 1 1 1 1 23 ARG HA 4.167 . 4.27 0.44 8.1491e-01 10317 1 1 1 1 23 ARG HB2 0.664 S 1.79 0.28 5.7846e-05 10317 1 1 1 1 23 ARG HB3 1.196 . 1.78 0.28 3.7005e-02 10317 1 1 1 1 23 ARG HG2 -0.116 S 1.58 0.27 3.3536e-10 10317 1 1 1 1 23 ARG HG3 0.924 . 1.58 0.27 1.5114e-02 10317 1 1 1 1 23 ARG HD2 2.202 S 3.13 0.23 5.4653e-05 10317 1 1 1 1 23 ARG HD3 1.158 A 3.13 0.22 3.1414e-19 10317 1 1 1 1 23 ARG N 116.629 . 120.61 3.9 3.0736e-01 10317 1 1 1 1 27 LEU C 174.807 . 176.97 2.09 3.0070e-01 10317 1 1 1 1 27 LEU CA 55.643 . 55.65 2.21 9.9747e-01 10317 1 1 1 1 27 LEU CB 44.444 . 42.37 1.86 2.6483e-01 10317 1 1 1 1 27 LEU CG 25.744 . 26.77 1.25 4.1176e-01 10317 1 1 1 1 27 LEU CD1 23.775 . 24.73 1.71 5.7652e-01 10317 1 1 1 1 27 LEU CD2 23.782 . 24.1 1.78 8.5821e-01 10317 1 1 1 1 27 LEU H 9.395 . 8.22 0.65 7.0655e-02 10317 1 1 1 1 27 LEU HA 4.354 . 4.32 0.47 9.4233e-01 10317 1 1 1 1 27 LEU HB2 0.495 S 1.63 0.34 8.4312e-04 10317 1 1 1 1 27 LEU HB3 1.063 . 1.57 0.36 1.5903e-01 10317 1 1 1 1 27 LEU HG 0.745 . 1.54 0.33 1.5992e-02 10317 1 1 1 1 27 LEU HD11 -0.169 S 0.77 0.27 5.0559e-04 10317 1 1 1 1 27 LEU HD12 -0.169 S 0.77 0.27 5.0559e-04 10317 1 1 1 1 27 LEU HD13 -0.169 S 0.77 0.27 5.0559e-04 10317 1 1 1 1 27 LEU HD21 -1.483 A 0.76 0.28 1.1404e-15 10317 1 1 1 1 27 LEU HD22 -1.483 A 0.76 0.28 1.1404e-15 10317 1 1 1 1 27 LEU HD23 -1.483 A 0.76 0.28 1.1404e-15 10317 1 1 1 1 27 LEU N 124.339 . 121.98 4.07 5.6218e-01 10317 1 1 1 1 30 GLN C 176.323 . 176.39 1.96 9.7273e-01 10317 1 1 1 1 30 GLN CA 56.205 . 56.62 2.19 8.4970e-01 10317 1 1 1 1 30 GLN CB 28.663 . 29.1 1.97 8.2445e-01 10317 1 1 1 1 30 GLN CG 34.186 . 33.72 1.1 6.7183e-01 10317 1 1 1 1 30 GLN H 8.304 . 8.22 0.62 8.9223e-01 10317 1 1 1 1 30 GLN HA 3.735 . 4.28 0.44 2.1548e-01 10317 1 1 1 1 30 GLN HB2 1.364 . 2.05 0.28 1.4286e-02 10317 1 1 1 1 30 GLN HB3 -0.497 A 2.04 0.29 2.1664e-18 10317 1 1 1 1 30 GLN HG2 1.894 . 2.32 0.29 1.4184e-01 10317 1 1 1 1 30 GLN HG3 0.448 S 2.32 0.29 1.0810e-10 10317 1 1 1 1 30 GLN HE21 6.116 . 7.17 0.46 2.1946e-02 10317 1 1 1 1 30 GLN HE22 6.116 . 7.07 0.49 5.1542e-02 10317 1 1 1 1 30 GLN N 133.957 S 119.92 4.01 4.6439e-04 10317 1 1 1 1 30 GLN NE2 108.742 . 111.81 2.2 1.6315e-01 10317 1 1 1 1 56 GLU C 176.657 . 176.93 2.11 8.9705e-01 10317 1 1 1 1 56 GLU CA 56.574 . 57.42 2.19 6.9927e-01 10317 1 1 1 1 56 GLU CB 26.791 . 30.07 1.84 7.4739e-02 10317 1 1 1 1 56 GLU CG 35.186 . 36.01 1.51 5.8528e-01 10317 1 1 1 1 56 GLU H 8.715 . 8.34 0.61 5.3872e-01 10317 1 1 1 1 56 GLU HA 1.393 A 4.26 0.43 2.6030e-11 10317 1 1 1 1 56 GLU HB2 0.682 S 2.04 0.22 6.7122e-10 10317 1 1 1 1 56 GLU HB3 0.385 S 2.04 0.23 6.2163e-13 10317 1 1 1 1 56 GLU HG2 1.174 S 2.31 0.21 6.3193e-08 10317 1 1 1 1 56 GLU HG3 1.356 S 2.31 0.21 5.5497e-06 10317 1 1 1 1 56 GLU N 114.264 . 120.68 3.68 8.1250e-02 10317 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 23 ARG ARG 0.37 10317 1 1 1 1 23 ARG CYS 0.36 10317 1 1 1 1 23 ARG LYS 0.22 10317 1 1 1 1 23 ARG GLY 0.02 10317 1 1 1 1 27 LEU LEU 0.45 10317 1 1 1 1 27 LEU GLY 0.3 10317 1 1 1 1 27 LEU CYS 0.22 10317 1 1 1 1 30 GLN GLN 0.26 10317 1 1 1 1 30 GLN CYS 0.25 10317 1 1 1 1 30 GLN LYS 0.24 10317 1 1 1 1 30 GLN GLU 0.13 10317 1 1 1 1 30 GLN ARG 0.05 10317 1 1 1 1 30 GLN MET 0.03 10317 1 1 1 1 30 GLN ILE 0.01 10317 1 1 1 1 56 GLU CYS 0.44 10317 1 1 1 1 56 GLU GLN 0.17 10317 1 1 1 1 56 GLU GLU 0.14 10317 1 1 1 1 56 GLU LYS 0.14 10317 1 1 1 1 56 GLU ILE 0.05 10317 1 1 1 1 56 GLU ARG 0.03 10317 1 1 1 1 56 GLU MET 0.01 10317 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10317 _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.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 10317 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 10317 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 10317 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10317 _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_