data_AVS_bmrb_pdb_report_5772 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5772 _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 5772 1 1 1 1 94 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5772 1 1 1 1 118 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5772 1 1 1 1 122 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5772 1 1 1 1 137 GLN Anomalous Consistent Consistent Anomalous Consistent 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 5772 1 1 1 1 94 GLN C 174.097 . 176.39 1.96 2.4204e-01 5772 1 1 1 1 94 GLN CA 53.577 . 56.62 2.19 1.6468e-01 5772 1 1 1 1 94 GLN CB 28.833 . 29.1 1.97 8.9219e-01 5772 1 1 1 1 94 GLN CG 33.38 . 33.72 1.1 7.5725e-01 5772 1 1 1 1 94 GLN CD 180.8 . 179.68 1.17 3.3843e-01 5772 1 1 1 1 94 GLN H 7.309 . 8.22 0.62 1.4174e-01 5772 1 1 1 1 94 GLN HA 5.111 . 4.28 0.44 5.8941e-02 5772 1 1 1 1 94 GLN HE21 9.76 M 7.17 0.46 1.7976e-08 5772 1 1 1 1 94 GLN HE22 7.47 . 7.07 0.49 4.1431e-01 5772 1 1 1 1 94 GLN N 117.999 . 119.92 4.01 6.3190e-01 5772 1 1 1 1 94 GLN NE2 114.9 . 111.81 2.2 1.6016e-01 5772 1 1 1 1 118 ASN C 175.6 . 175.16 1.76 8.0259e-01 5772 1 1 1 1 118 ASN CA 54.253 . 53.43 1.94 6.7140e-01 5772 1 1 1 1 118 ASN CB 37.764 . 38.66 1.78 6.1470e-01 5772 1 1 1 1 118 ASN CG 180.9 M 176.61 1.33 1.2572e-03 5772 1 1 1 1 118 ASN H 8.11 . 8.37 0.65 6.8916e-01 5772 1 1 1 1 118 ASN HA 3.954 . 4.7 0.39 5.5771e-02 5772 1 1 1 1 118 ASN HB2 3.032 . 2.8 0.34 4.9502e-01 5772 1 1 1 1 118 ASN HB3 3.032 . 2.78 0.34 4.5859e-01 5772 1 1 1 1 118 ASN HD21 7.1 . 7.27 0.52 7.4373e-01 5772 1 1 1 1 118 ASN HD22 5.88 . 7.2 0.52 1.1134e-02 5772 1 1 1 1 118 ASN N 113.721 . 119.13 4.42 2.2104e-01 5772 1 1 1 1 118 ASN ND2 107.48 . 112.83 2.6 3.9620e-02 5772 1 1 1 1 122 ASN C 178.5 . 175.16 1.76 5.7732e-02 5772 1 1 1 1 122 ASN CA 53.98 . 53.43 1.94 7.7679e-01 5772 1 1 1 1 122 ASN CB 36.12 . 38.66 1.78 1.5359e-01 5772 1 1 1 1 122 ASN CG 181.2 M 176.61 1.33 5.5825e-04 5772 1 1 1 1 122 ASN H 8.341 . 8.37 0.65 9.6441e-01 5772 1 1 1 1 122 ASN HA 4.04 . 4.7 0.39 9.0587e-02 5772 1 1 1 1 122 ASN HB2 1.883 . 2.8 0.34 6.9955e-03 5772 1 1 1 1 122 ASN HB3 1.883 . 2.78 0.34 8.3339e-03 5772 1 1 1 1 122 ASN HD21 6.6 . 7.27 0.52 1.9759e-01 5772 1 1 1 1 122 ASN HD22 6.3 . 7.2 0.52 8.3493e-02 5772 1 1 1 1 122 ASN N 120.121 . 119.13 4.42 8.2260e-01 5772 1 1 1 1 122 ASN ND2 108.1 . 112.83 2.6 6.8876e-02 5772 1 1 1 1 137 GLN C 173.98 . 176.39 1.96 2.1885e-01 5772 1 1 1 1 137 GLN CA 53.736 . 56.62 2.19 1.8787e-01 5772 1 1 1 1 137 GLN CB 30.533 . 29.1 1.97 4.6697e-01 5772 1 1 1 1 137 GLN CG 32.784 . 33.72 1.1 3.9482e-01 5772 1 1 1 1 137 GLN CD 180.8 . 179.68 1.17 3.3843e-01 5772 1 1 1 1 137 GLN H 7.382 . 8.22 0.62 1.7650e-01 5772 1 1 1 1 137 GLN HA 5.027 . 4.28 0.44 8.9559e-02 5772 1 1 1 1 137 GLN HE21 9.47 M 7.17 0.46 5.7330e-07 5772 1 1 1 1 137 GLN HE22 7.3 . 7.07 0.49 6.3879e-01 5772 1 1 1 1 137 GLN N 115.701 . 119.92 4.01 2.9274e-01 5772 1 1 1 1 137 GLN NE2 110.5 . 111.81 2.2 5.5154e-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 5772 1 1 1 1 94 GLN GLN 0.45 5772 1 1 1 1 94 GLN CYS 0.42 5772 1 1 1 1 94 GLN GLU 0.11 5772 1 1 1 1 118 ASN CYS 0.53 5772 1 1 1 1 118 ASN GLU 0.27 5772 1 1 1 1 118 ASN ASP 0.16 5772 1 1 1 1 118 ASN ASN 0.01 5772 1 1 1 1 122 ASN CYS 0.52 5772 1 1 1 1 122 ASN GLU 0.41 5772 1 1 1 1 122 ASN GLN 0.04 5772 1 1 1 1 122 ASN ASP 0.01 5772 1 1 1 1 137 GLN CYS 0.51 5772 1 1 1 1 137 GLN GLN 0.39 5772 1 1 1 1 137 GLN GLU 0.09 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5772 _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 5772 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 5772 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5772 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5772 _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_