data_5374 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H and 15N resonances and secondary structure of the recombinant RicC3 of 2S albumin storage protein from ricinus communis ; _BMRB_accession_number 5374 _BMRB_flat_file_name bmr5374.str _Entry_type original _Submission_date 2002-05-13 _Accession_date 2002-05-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Bruix Marta . . 3 Varela Javier . . 4 Lopez-Lucendo Maria I.F. . 5 Gimenez-Gallego Guillermo . . 6 Rico Manuel . . 7 Santoro Jorge . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 749 "15N chemical shifts" 126 "coupling constants" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-06 original author . stop_ _Original_release_date 2003-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of 1H and 15N resonances and secondary structure of the recombinant RicC3 of 2S albumin storage protein from ricinus communis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Bruix Marta . . 3 Varela Javier . . 4 Lopez-Lucendo Maria I.F. . 5 Gimenez-Gallego Guillermo . . 6 Rico Manuel . . 7 Santoro Jorge . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 331 _Page_last 332 _Year 2002 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref1 _Saveframe_category citation _Citation_full ; Fernandez-Tornero, C., Ramon A., Navarro, M.L., Varela, J. & Gimenez-Gallego (2002) Biotechniques,in press ; _Citation_title 'Synthesis of proteins with disulfide bonds in E. coli using defined culture media.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12074150 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fernandez-Tornero C . . 2 Ramon A . . 3 Navarro 'M L' L. . 4 Varela J . . 5 Gimenez-Gallego G . . stop_ _Journal_abbreviation BioTechniques _Journal_name_full BioTechniques _Journal_volume 32 _Journal_issue 6 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1238 _Page_last 1242 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_RicC3 _Saveframe_category molecular_system _Mol_system_name 'protein of 2S albumin storage protein from Ricinus communis' _Abbreviation_common RicC3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RicC3 recombinant' $RicC3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RicC3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '2S albumin storage protein from Ricinus communis' _Abbreviation_common RicC3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AEFMESKGEREGSSSQQCRQ EVQRKDLSSCERYLRQSSSR RSTGEEVLRMPGDENQQQES QQLQQCCNQVKQVRDECQCE AIKYIAEDQIQQGQLHGEES ERVAQRAGEIVSSCGVRCMR QTRTN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 PHE 4 MET 5 GLU 6 SER 7 LYS 8 GLY 9 GLU 10 ARG 11 GLU 12 GLY 13 SER 14 SER 15 SER 16 GLN 17 GLN 18 CYS 19 ARG 20 GLN 21 GLU 22 VAL 23 GLN 24 ARG 25 LYS 26 ASP 27 LEU 28 SER 29 SER 30 CYS 31 GLU 32 ARG 33 TYR 34 LEU 35 ARG 36 GLN 37 SER 38 SER 39 SER 40 ARG 41 ARG 42 SER 43 THR 44 GLY 45 GLU 46 GLU 47 VAL 48 LEU 49 ARG 50 MET 51 PRO 52 GLY 53 ASP 54 GLU 55 ASN 56 GLN 57 GLN 58 GLN 59 GLU 60 SER 61 GLN 62 GLN 63 LEU 64 GLN 65 GLN 66 CYS 67 CYS 68 ASN 69 GLN 70 VAL 71 LYS 72 GLN 73 VAL 74 ARG 75 ASP 76 GLU 77 CYS 78 GLN 79 CYS 80 GLU 81 ALA 82 ILE 83 LYS 84 TYR 85 ILE 86 ALA 87 GLU 88 ASP 89 GLN 90 ILE 91 GLN 92 GLN 93 GLY 94 GLN 95 LEU 96 HIS 97 GLY 98 GLU 99 GLU 100 SER 101 GLU 102 ARG 103 VAL 104 ALA 105 GLN 106 ARG 107 ALA 108 GLY 109 GLU 110 ILE 111 VAL 112 SER 113 SER 114 CYS 115 GLY 116 VAL 117 ARG 118 CYS 119 MET 120 ARG 121 GLN 122 THR 123 ARG 124 THR 125 ASN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1PSY 'Structure Of Ricc3, Nmr, 20 Structures' 100.00 125 100.00 100.00 5.98e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RicC3 'castor bean' 3988 Eukaryota . Ricinus communis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $RicC3 'recombinant technology' . . . . . 'This is a new system; see reference ref1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RicC3 2.0 mM [U-15N] stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RicC3 2.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 413-504 loop_ _Task 'data analysis' stop_ _Details ; Johnson, B. A., & Blevins, R. A. (1994) J. Biomol. NMR, 4, 603-614. ; save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details ; Delaglio, F.,Grzesiek, S., Vuister, G. W., Zhu,G., Pfeifer, J. and Bax,A. (1995) J. Biomol. NMR, 6, 277-293. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label . save_ save_1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ save_1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _Sample_label . save_ save_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.1 n/a temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $conditions-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'RicC3 recombinant' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ALA HA H 4.09 0.01 1 2 . 1 ALA HB H 1.49 0.01 1 3 . 2 GLU N N 120.1 0.15 1 4 . 2 GLU H H 8.58 0.01 1 5 . 2 GLU HA H 4.37 0.01 1 6 . 2 GLU HB2 H 1.93 0.01 2 7 . 2 GLU HB3 H 2.01 0.01 2 8 . 2 GLU HG2 H 2.36 0.01 2 9 . 2 GLU HG3 H 2.30 0.01 2 10 . 3 PHE N N 121.9 0.15 1 11 . 3 PHE H H 8.40 0.01 1 12 . 3 PHE HA H 4.62 0.01 1 13 . 3 PHE HB2 H 3.12 0.01 2 14 . 3 PHE HB3 H 3.08 0.01 2 15 . 3 PHE HD1 H 7.25 0.01 1 16 . 3 PHE HD2 H 7.25 0.01 1 17 . 3 PHE HE1 H 7.04 0.01 1 18 . 3 PHE HE2 H 7.04 0.01 1 19 . 3 PHE HZ H 7.35 0.01 1 20 . 4 MET N N 122.2 0.15 1 21 . 4 MET H H 8.23 0.01 1 22 . 4 MET HA H 4.41 0.01 1 23 . 4 MET HB2 H 1.94 0.01 2 24 . 4 MET HB3 H 2.03 0.01 2 25 . 4 MET HG2 H 2.47 0.01 1 26 . 4 MET HG3 H 2.47 0.01 1 27 . 5 GLU N N 121.9 0.15 1 28 . 5 GLU H H 8.26 0.01 1 29 . 5 GLU HA H 4.36 0.01 1 30 . 5 GLU HB2 H 2.00 0.01 2 31 . 5 GLU HB3 H 2.12 0.01 2 32 . 5 GLU HG2 H 2.43 0.01 1 33 . 5 GLU HG3 H 2.43 0.01 1 34 . 6 SER N N 117.3 0.15 1 35 . 6 SER H H 8.32 0.01 1 36 . 6 SER HA H 4.48 0.01 1 37 . 6 SER HB2 H 3.89 0.01 1 38 . 6 SER HB3 H 3.89 0.01 1 39 . 7 LYS N N 123.2 0.15 1 40 . 7 LYS H H 8.39 0.01 1 41 . 7 LYS HA H 4.33 0.01 1 42 . 7 LYS HB2 H 1.80 0.01 2 43 . 7 LYS HB3 H 1.89 0.01 2 44 . 7 LYS HG2 H 1.44 0.01 2 45 . 7 LYS HG3 H 1.46 0.01 2 46 . 8 GLY N N 109.4 0.15 1 47 . 8 GLY H H 8.37 0.01 1 48 . 8 GLY HA2 H 3.95 0.01 2 49 . 9 GLU N N 120.1 0.15 1 50 . 9 GLU H H 8.11 0.01 1 51 . 9 GLU HA H 4.35 0.01 1 52 . 9 GLU HB2 H 2.00 0.01 2 53 . 9 GLU HB3 H 2.12 0.01 2 54 . 9 GLU HG2 H 2.41 0.01 1 55 . 9 GLU HG3 H 2.41 0.01 1 56 . 10 ARG N N 122.2 0.15 1 57 . 10 ARG H H 8.39 0.01 1 58 . 10 ARG HA H 4.36 0.01 1 59 . 10 ARG HB2 H 1.79 0.01 2 60 . 10 ARG HB3 H 1.89 0.01 2 61 . 10 ARG HG2 H 1.66 0.01 1 62 . 10 ARG HG3 H 1.66 0.01 1 63 . 10 ARG HD2 H 3.22 0.01 1 64 . 10 ARG HD3 H 3.22 0.01 1 65 . 10 ARG HE H 7.46 0.01 1 66 . 10 ARG HH21 H 7.20 0.01 1 67 . 10 ARG HH22 H 7.20 0.01 1 68 . 11 GLU N N 121.6 0.15 1 69 . 11 GLU H H 8.39 0.01 1 70 . 11 GLU HA H 4.37 0.01 1 71 . 11 GLU HB2 H 2.03 0.01 2 72 . 11 GLU HB3 H 2.09 0.01 2 73 . 11 GLU HG2 H 2.44 0.01 1 74 . 11 GLU HG3 H 2.44 0.01 1 75 . 12 GLY N N 110.0 0.15 1 76 . 12 GLY H H 8.41 0.01 1 77 . 12 GLY HA2 H 4.03 0.01 2 78 . 13 SER N N 115.8 0.15 1 79 . 13 SER H H 8.28 0.01 1 80 . 13 SER HA H 4.52 0.01 1 81 . 13 SER HB2 H 3.95 0.01 1 82 . 13 SER HB3 H 3.95 0.01 1 83 . 14 SER N N 118.2 0.15 1 84 . 14 SER H H 8.48 0.01 1 85 . 14 SER HA H 4.51 0.01 1 86 . 14 SER HB2 H 3.92 0.01 2 87 . 14 SER HB3 H 4.00 0.01 2 88 . 15 SER N N 117.7 0.15 1 89 . 15 SER H H 8.43 0.01 1 90 . 15 SER HA H 4.40 0.01 1 91 . 15 SER HB2 H 3.97 0.01 1 92 . 15 SER HB3 H 3.97 0.01 1 93 . 16 GLN N N 122.4 0.15 1 94 . 16 GLN H H 8.38 0.01 1 95 . 16 GLN HA H 4.22 0.01 1 96 . 16 GLN HB2 H 2.10 0.01 2 97 . 16 GLN HB3 H 2.16 0.01 2 98 . 16 GLN HG2 H 2.42 0.01 1 99 . 16 GLN HG3 H 2.42 0.01 1 100 . 16 GLN NE2 N 112.1 0.15 1 101 . 16 GLN HE21 H 6.83 0.01 2 102 . 16 GLN HE22 H 7.48 0.01 2 103 . 17 GLN N N 119.7 0.15 1 104 . 17 GLN H H 8.34 0.01 1 105 . 17 GLN HA H 4.22 0.01 1 106 . 17 GLN HB2 H 2.15 0.01 1 107 . 17 GLN HB3 H 2.15 0.01 1 108 . 17 GLN HG2 H 2.42 0.01 1 109 . 17 GLN HG3 H 2.42 0.01 1 110 . 17 GLN NE2 N 111.8 0.15 1 111 . 17 GLN HE21 H 6.82 0.01 2 112 . 17 GLN HE22 H 7.46 0.01 2 113 . 18 CYS N N 116.4 0.15 1 114 . 18 CYS H H 8.44 0.01 1 115 . 18 CYS HA H 4.72 0.01 1 116 . 18 CYS HB2 H 2.89 0.01 2 117 . 18 CYS HB3 H 3.07 0.01 2 118 . 19 ARG N N 121.9 0.15 1 119 . 19 ARG H H 8.21 0.01 1 120 . 19 ARG HA H 3.78 0.01 1 121 . 19 ARG HB2 H 1.76 0.01 2 122 . 19 ARG HB3 H 1.84 0.01 2 123 . 19 ARG HG2 H 1.38 0.01 2 124 . 19 ARG HG3 H 1.49 0.01 2 125 . 19 ARG HD2 H 3.00 0.01 1 126 . 19 ARG HD3 H 3.00 0.01 1 127 . 19 ARG HE H 7.12 0.01 1 128 . 19 ARG HH21 H 6.71 0.01 1 129 . 19 ARG HH22 H 6.71 0.01 1 130 . 20 GLN N N 116.7 0.15 1 131 . 20 GLN H H 7.93 0.01 1 132 . 20 GLN HA H 4.06 0.01 1 133 . 20 GLN HB2 H 2.16 0.01 1 134 . 20 GLN HB3 H 2.16 0.01 1 135 . 20 GLN HG2 H 2.42 0.01 2 136 . 20 GLN HG3 H 2.47 0.01 2 137 . 20 GLN HE21 H 6.84 0.01 2 138 . 20 GLN HE22 H 7.48 0.01 2 139 . 21 GLU N N 118.6 0.15 1 140 . 21 GLU H H 7.71 0.01 1 141 . 21 GLU HA H 4.15 0.01 1 142 . 21 GLU HB2 H 2.17 0.01 1 143 . 21 GLU HB3 H 2.17 0.01 1 144 . 21 GLU HG2 H 2.28 0.01 1 145 . 21 GLU HG3 H 2.28 0.01 1 146 . 22 VAL N N 114.5 0.15 1 147 . 22 VAL H H 7.82 0.01 1 148 . 22 VAL HA H 3.70 0.01 1 149 . 22 VAL HB H 2.14 0.01 1 150 . 22 VAL HG1 H 0.94 0.01 1 151 . 22 VAL HG2 H 0.94 0.01 1 152 . 23 GLN N N 116.7 0.15 1 153 . 23 GLN H H 7.45 0.01 1 154 . 23 GLN HA H 4.09 0.01 1 155 . 23 GLN HB2 H 2.11 0.01 1 156 . 23 GLN HB3 H 2.11 0.01 1 157 . 23 GLN HG2 H 2.35 0.01 2 158 . 23 GLN HG3 H 2.45 0.01 2 159 . 23 GLN HE21 H 7.20 0.01 2 160 . 23 GLN HE22 H 6.79 0.01 2 161 . 24 ARG N N 115.7 0.15 1 162 . 24 ARG H H 7.52 0.01 1 163 . 24 ARG HA H 4.44 0.01 1 164 . 24 ARG HB2 H 1.86 0.01 2 165 . 24 ARG HB3 H 2.02 0.01 2 166 . 24 ARG HG2 H 1.72 0.01 1 167 . 24 ARG HG3 H 1.72 0.01 1 168 . 24 ARG HD2 H 3.21 0.01 1 169 . 24 ARG HD3 H 3.21 0.01 1 170 . 24 ARG HE H 7.24 0.01 1 171 . 24 ARG HH21 H 5.97 0.01 1 172 . 24 ARG HH22 H 5.97 0.01 1 173 . 25 LYS N N 119.8 0.15 1 174 . 25 LYS H H 7.46 0.01 1 175 . 25 LYS HA H 4.51 0.01 1 176 . 25 LYS HB2 H 1.73 0.01 2 177 . 25 LYS HB3 H 1.79 0.01 2 178 . 25 LYS HG2 H 1.50 0.01 2 179 . 25 LYS HG3 H 1.40 0.01 2 180 . 25 LYS HD2 H 1.69 0.01 1 181 . 25 LYS HD3 H 1.69 0.01 1 182 . 25 LYS HE2 H 3.06 0.01 1 183 . 25 LYS HE3 H 3.06 0.01 1 184 . 26 ASP N N 120.4 0.15 1 185 . 26 ASP H H 8.34 0.01 1 186 . 26 ASP HA H 4.58 0.01 1 187 . 26 ASP HB2 H 2.73 0.01 2 188 . 26 ASP HB3 H 2.96 0.01 2 189 . 27 LEU N N 128.5 0.15 1 190 . 27 LEU H H 8.55 0.01 1 191 . 27 LEU HA H 4.75 0.01 1 192 . 27 LEU HB2 H 1.63 0.01 1 193 . 27 LEU HB3 H 1.63 0.01 1 194 . 27 LEU HG H 1.50 0.01 1 195 . 27 LEU HD1 H 0.76 0.01 2 196 . 27 LEU HD2 H 0.89 0.01 2 197 . 28 SER N N 118.2 0.15 1 198 . 28 SER H H 8.62 0.01 1 199 . 28 SER HA H 4.71 0.01 1 200 . 28 SER HB2 H 3.95 0.01 2 201 . 28 SER HB3 H 4.12 0.01 2 202 . 29 SER N N 121.7 0.15 1 203 . 29 SER H H 10.15 0.01 1 204 . 29 SER HA H 4.44 0.01 1 205 . 29 SER HB2 H 3.65 0.01 2 206 . 29 SER HB3 H 3.94 0.01 2 207 . 30 CYS N N 119.9 0.15 1 208 . 30 CYS H H 7.48 0.01 1 209 . 30 CYS HA H 4.50 0.01 1 210 . 30 CYS HB2 H 3.00 0.01 2 211 . 30 CYS HB3 H 3.21 0.01 2 212 . 31 GLU N N 119.1 0.15 1 213 . 31 GLU H H 8.13 0.01 1 214 . 31 GLU HA H 3.80 0.01 1 215 . 31 GLU HB2 H 2.23 0.01 2 216 . 31 GLU HB3 H 2.11 0.01 2 217 . 31 GLU HG2 H 2.41 0.01 1 218 . 31 GLU HG3 H 2.41 0.01 1 219 . 32 ARG N N 117.6 0.15 1 220 . 32 ARG H H 7.99 0.01 1 221 . 32 ARG HA H 3.94 0.01 1 222 . 32 ARG HB2 H 1.89 0.01 2 223 . 32 ARG HB3 H 1.94 0.01 2 224 . 32 ARG HG2 H 1.64 0.01 1 225 . 32 ARG HG3 H 1.64 0.01 1 226 . 32 ARG HD2 H 3.16 0.01 2 227 . 32 ARG HD3 H 3.27 0.01 2 228 . 32 ARG HE H 7.27 0.01 1 229 . 32 ARG HH21 H 6.69 0.01 1 230 . 32 ARG HH22 H 6.69 0.01 1 231 . 33 TYR N N 120.1 0.15 1 232 . 33 TYR H H 7.87 0.01 1 233 . 33 TYR HA H 4.16 0.01 1 234 . 33 TYR HB2 H 3.08 0.01 2 235 . 33 TYR HB3 H 3.14 0.01 2 236 . 33 TYR HD1 H 6.93 0.01 1 237 . 33 TYR HD2 H 6.93 0.01 1 238 . 33 TYR HE1 H 6.92 0.01 1 239 . 33 TYR HE2 H 6.92 0.01 1 240 . 34 LEU N N 116.4 0.15 1 241 . 34 LEU H H 7.95 0.01 1 242 . 34 LEU HA H 3.83 0.01 1 243 . 34 LEU HB2 H 2.09 0.01 1 244 . 34 LEU HB3 H 2.09 0.01 1 245 . 34 LEU HG H 1.47 0.01 1 246 . 34 LEU HD1 H 0.79 0.01 2 247 . 34 LEU HD2 H 0.92 0.01 2 248 . 35 ARG N N 115.8 0.15 1 249 . 35 ARG H H 7.42 0.01 1 250 . 35 ARG HA H 4.21 0.01 1 251 . 35 ARG HB2 H 1.80 0.01 2 252 . 35 ARG HB3 H 1.91 0.01 2 253 . 35 ARG HG2 H 1.62 0.01 1 254 . 35 ARG HG3 H 1.62 0.01 1 255 . 35 ARG HD2 H 3.14 0.01 1 256 . 35 ARG HD3 H 3.14 0.01 1 257 . 35 ARG HE H 7.30 0.01 1 258 . 35 ARG HH21 H 6.82 0.01 1 259 . 35 ARG HH22 H 6.82 0.01 1 260 . 36 GLN N N 119.6 0.15 1 261 . 36 GLN H H 7.60 0.01 1 262 . 36 GLN HA H 4.18 0.01 1 263 . 36 GLN HB2 H 1.94 0.01 2 264 . 36 GLN HB3 H 2.05 0.01 2 265 . 36 GLN HG2 H 2.35 0.01 1 266 . 36 GLN HG3 H 2.35 0.01 1 267 . 36 GLN HE21 H 6.67 0.01 2 268 . 36 GLN HE22 H 7.43 0.01 2 269 . 37 SER N N 116.8 0.15 1 270 . 37 SER H H 8.28 0.01 1 271 . 37 SER HA H 4.41 0.01 1 272 . 37 SER HB2 H 3.79 0.01 2 273 . 37 SER HB3 H 3.85 0.01 2 274 . 38 SER N N 117.3 0.15 1 275 . 38 SER H H 8.28 0.01 1 276 . 38 SER HA H 4.52 0.01 1 277 . 38 SER HB2 H 3.87 0.01 1 278 . 38 SER HB3 H 3.87 0.01 1 279 . 39 SER H H 8.32 0.01 1 280 . 39 SER HA H 4.50 0.01 1 281 . 39 SER HB2 H 3.88 0.01 1 282 . 39 SER HB3 H 3.88 0.01 1 283 . 40 ARG N N 123.0 0.15 1 284 . 40 ARG H H 8.32 0.01 1 285 . 40 ARG HA H 4.39 0.01 1 286 . 40 ARG HB2 H 1.76 0.01 2 287 . 40 ARG HB3 H 1.87 0.01 2 288 . 40 ARG HG2 H 1.64 0.01 1 289 . 40 ARG HG3 H 1.64 0.01 1 290 . 40 ARG HD2 H 3.22 0.01 1 291 . 40 ARG HD3 H 3.22 0.01 1 292 . 41 ARG N N 122.5 0.15 1 293 . 41 ARG H H 8.38 0.01 1 294 . 41 ARG HA H 4.40 0.01 1 295 . 41 ARG HB2 H 1.79 0.01 2 296 . 41 ARG HB3 H 1.88 0.01 2 297 . 41 ARG HG2 H 1.66 0.01 1 298 . 41 ARG HG3 H 1.66 0.01 1 299 . 41 ARG HD2 H 3.21 0.01 1 300 . 41 ARG HD3 H 3.21 0.01 1 301 . 41 ARG HE H 7.20 0.01 1 302 . 42 SER N N 117.5 0.15 1 303 . 42 SER H H 8.39 0.01 1 304 . 42 SER HA H 4.56 0.01 1 305 . 42 SER HB2 H 3.89 0.01 1 306 . 42 SER HB3 H 3.89 0.01 1 307 . 43 THR N N 115.1 0.15 1 308 . 43 THR H H 8.17 0.01 1 309 . 43 THR HA H 4.39 0.01 1 310 . 43 THR HB H 4.30 0.01 1 311 . 43 THR HG2 H 1.22 0.01 1 312 . 44 GLY N N 110.9 0.15 1 313 . 44 GLY H H 8.41 0.01 1 314 . 44 GLY HA2 H 3.95 0.01 2 315 . 44 GLY HA3 H 4.06 0.01 2 316 . 45 GLU N N 119.8 0.15 1 317 . 45 GLU H H 8.17 0.01 1 318 . 45 GLU HA H 4.36 0.01 1 319 . 45 GLU HB2 H 1.98 0.01 2 320 . 45 GLU HB3 H 2.13 0.01 2 321 . 45 GLU HG2 H 2.42 0.01 1 322 . 45 GLU HG3 H 2.42 0.01 1 323 . 46 GLU N N 121.3 0.15 1 324 . 46 GLU H H 8.39 0.01 1 325 . 46 GLU HA H 4.34 0.01 1 326 . 46 GLU HB2 H 2.01 0.01 2 327 . 46 GLU HB3 H 2.12 0.01 2 328 . 46 GLU HG2 H 2.43 0.01 1 329 . 46 GLU HG3 H 2.43 0.01 1 330 . 47 VAL N N 120.9 0.15 1 331 . 47 VAL H H 8.05 0.01 1 332 . 47 VAL HA H 4.08 0.01 1 333 . 47 VAL HB H 2.08 0.01 1 334 . 47 VAL HG1 H 0.93 0.01 1 335 . 47 VAL HG2 H 0.93 0.01 1 336 . 48 LEU N N 125.0 0.15 1 337 . 48 LEU H H 8.13 0.01 1 338 . 48 LEU HA H 4.37 0.01 1 339 . 48 LEU HB2 H 1.59 0.01 2 340 . 48 LEU HB3 H 1.64 0.01 2 341 . 48 LEU HG H 1.59 0.01 1 342 . 48 LEU HD1 H 0.88 0.01 2 343 . 48 LEU HD2 H 0.92 0.01 2 344 . 49 ARG N N 121.6 0.15 1 345 . 49 ARG H H 8.21 0.01 1 346 . 49 ARG HA H 4.36 0.01 1 347 . 49 ARG HB2 H 1.76 0.01 2 348 . 49 ARG HB3 H 1.86 0.01 2 349 . 49 ARG HG2 H 1.62 0.01 1 350 . 49 ARG HG3 H 1.62 0.01 1 351 . 49 ARG HD2 H 3.21 0.01 1 352 . 49 ARG HD3 H 3.21 0.01 1 353 . 49 ARG HE H 7.23 0.01 1 354 . 50 MET N N 122.5 0.15 1 355 . 50 MET H H 8.27 0.01 1 356 . 50 MET HA H 4.83 0.01 1 357 . 50 MET HB2 H 1.97 0.01 2 358 . 50 MET HB3 H 2.09 0.01 2 359 . 50 MET HG2 H 2.55 0.01 2 360 . 50 MET HG3 H 2.64 0.01 2 361 . 51 PRO HA H 4.42 0.01 1 362 . 51 PRO HB2 H 2.32 0.01 1 363 . 51 PRO HB3 H 2.32 0.01 1 364 . 51 PRO HG2 H 1.95 0.01 1 365 . 51 PRO HG3 H 1.95 0.01 1 366 . 51 PRO HD2 H 3.70 0.01 2 367 . 51 PRO HD3 H 3.84 0.01 2 368 . 52 GLY N N 109.4 0.15 1 369 . 52 GLY H H 8.48 0.01 1 370 . 52 GLY HA2 H 3.94 0.01 2 371 . 52 GLY HA3 H 4.03 0.01 2 372 . 53 ASP N N 119.5 0.15 1 373 . 53 ASP H H 8.15 0.01 1 374 . 53 ASP HA H 4.71 0.01 1 375 . 53 ASP HB2 H 2.84 0.01 1 376 . 53 ASP HB3 H 2.84 0.01 1 377 . 54 GLU N N 120.7 0.15 1 378 . 54 GLU H H 8.40 0.01 1 379 . 54 GLU HA H 4.33 0.01 1 380 . 54 GLU HB2 H 2.03 0.01 2 381 . 54 GLU HB3 H 2.16 0.01 2 382 . 54 GLU HG2 H 2.43 0.01 2 383 . 54 GLU HG3 H 2.53 0.01 2 384 . 55 ASN N N 119.1 0.15 1 385 . 55 ASN H H 8.39 0.01 1 386 . 55 ASN HA H 4.70 0.01 1 387 . 55 ASN HB2 H 2.89 0.01 1 388 . 55 ASN HB3 H 2.89 0.01 1 389 . 55 ASN HD21 H 6.94 0.01 2 390 . 55 ASN HD22 H 7.62 0.01 2 391 . 56 GLN N N 120.4 0.15 1 392 . 56 GLN H H 8.38 0.01 1 393 . 56 GLN HA H 4.22 0.01 1 394 . 56 GLN HB2 H 2.09 0.01 2 395 . 56 GLN HB3 H 2.17 0.01 2 396 . 56 GLN HG2 H 2.42 0.01 2 397 . 56 GLN HG3 H 2.53 0.01 2 398 . 56 GLN HE21 H 6.86 0.01 2 399 . 56 GLN HE22 H 7.59 0.01 2 400 . 57 GLN N N 121.0 0.15 1 401 . 57 GLN H H 8.39 0.01 1 402 . 57 GLN HA H 4.34 0.01 1 403 . 57 GLN HB2 H 2.02 0.01 2 404 . 57 GLN HB3 H 2.12 0.01 2 405 . 57 GLN HG2 H 2.44 0.01 1 406 . 57 GLN HG3 H 2.44 0.01 1 407 . 58 GLN N N 120.4 0.15 1 408 . 58 GLN H H 8.36 0.01 1 409 . 58 GLN HA H 4.22 0.01 1 410 . 58 GLN HB2 H 2.14 0.01 1 411 . 58 GLN HB3 H 2.14 0.01 1 412 . 58 GLN HG3 H 2.52 0.01 2 413 . 58 GLN HE21 H 6.85 0.01 2 414 . 58 GLN HE22 H 7.48 0.01 2 415 . 59 GLU N N 120.1 0.15 1 416 . 59 GLU H H 8.30 0.01 1 417 . 59 GLU HA H 4.22 0.01 1 418 . 59 GLU HB2 H 2.14 0.01 1 419 . 59 GLU HB3 H 2.14 0.01 1 420 . 59 GLU HG2 H 2.43 0.01 2 421 . 59 GLU HG3 H 2.49 0.01 2 422 . 60 SER N N 115.4 0.15 1 423 . 60 SER H H 8.30 0.01 1 424 . 60 SER HA H 4.31 0.01 1 425 . 60 SER HB2 H 4.07 0.01 1 426 . 60 SER HB3 H 4.07 0.01 1 427 . 61 GLN N N 122.5 0.15 1 428 . 61 GLN H H 8.15 0.01 1 429 . 61 GLN HA H 4.17 0.01 1 430 . 61 GLN HB2 H 2.19 0.01 1 431 . 61 GLN HB3 H 2.19 0.01 1 432 . 61 GLN HG2 H 2.41 0.01 2 433 . 61 GLN HG3 H 2.51 0.01 2 434 . 61 GLN NE2 N 111.5 0.15 1 435 . 61 GLN HE21 H 6.82 0.01 2 436 . 61 GLN HE22 H 7.44 0.01 2 437 . 62 GLN N N 119.4 0.15 1 438 . 62 GLN H H 8.14 0.01 1 439 . 62 GLN HA H 4.03 0.01 1 440 . 62 GLN HB2 H 2.34 0.01 1 441 . 62 GLN HB3 H 2.34 0.01 1 442 . 62 GLN HG2 H 2.51 0.01 1 443 . 62 GLN HG3 H 2.51 0.01 1 444 . 62 GLN NE2 N 110.9 0.15 1 445 . 62 GLN HE21 H 7.05 0.01 2 446 . 62 GLN HE22 H 7.17 0.01 2 447 . 63 LEU N N 120.7 0.15 1 448 . 63 LEU H H 8.10 0.01 1 449 . 63 LEU HA H 3.45 0.01 1 450 . 63 LEU HB2 H 1.23 0.01 2 451 . 63 LEU HB3 H 1.75 0.01 2 452 . 63 LEU HG H 1.46 0.01 1 453 . 63 LEU HD1 H 0.22 0.01 2 454 . 63 LEU HD2 H 0.68 0.01 2 455 . 64 GLN N N 117.4 0.15 1 456 . 64 GLN H H 7.89 0.01 1 457 . 64 GLN HA H 3.85 0.01 1 458 . 64 GLN HB2 H 2.11 0.01 1 459 . 64 GLN HB3 H 2.11 0.01 1 460 . 64 GLN HG2 H 2.39 0.01 1 461 . 64 GLN HG3 H 2.39 0.01 1 462 . 64 GLN HE21 H 6.83 0.01 2 463 . 65 GLN N N 118.3 0.15 1 464 . 65 GLN H H 8.08 0.01 1 465 . 65 GLN HA H 4.11 0.01 1 466 . 65 GLN HB2 H 2.17 0.01 1 467 . 65 GLN HB3 H 2.17 0.01 1 468 . 65 GLN HG2 H 2.46 0.01 2 469 . 65 GLN HG3 H 2.57 0.01 2 470 . 65 GLN HE21 H 6.83 0.01 2 471 . 65 GLN HE22 H 7.33 0.01 2 472 . 66 CYS N N 118.6 0.15 1 473 . 66 CYS H H 8.15 0.01 1 474 . 66 CYS HA H 4.53 0.01 1 475 . 66 CYS HB2 H 2.72 0.01 2 476 . 66 CYS HB3 H 3.30 0.01 2 477 . 67 CYS N N 118.1 0.15 1 478 . 67 CYS H H 8.96 0.01 1 479 . 67 CYS HA H 4.44 0.01 1 480 . 67 CYS HB2 H 2.91 0.01 2 481 . 67 CYS HB3 H 3.18 0.01 2 482 . 68 ASN N N 118.2 0.15 1 483 . 68 ASN H H 7.85 0.01 1 484 . 68 ASN HA H 4.43 0.01 1 485 . 68 ASN HB2 H 2.91 0.01 2 486 . 68 ASN HB3 H 2.99 0.01 2 487 . 68 ASN HD21 H 6.95 0.01 2 488 . 68 ASN HD22 H 7.53 0.01 2 489 . 69 GLN N N 120.0 0.15 1 490 . 69 GLN H H 8.02 0.01 1 491 . 69 GLN HA H 4.21 0.01 1 492 . 69 GLN HB2 H 2.52 0.01 2 493 . 69 GLN HB3 H 2.60 0.01 2 494 . 69 GLN HG2 H 2.76 0.01 1 495 . 69 GLN HG3 H 2.76 0.01 1 496 . 69 GLN HE22 H 7.43 0.01 2 497 . 70 VAL N N 121.9 0.15 1 498 . 70 VAL H H 9.13 0.01 1 499 . 70 VAL HA H 3.64 0.01 1 500 . 70 VAL HB H 2.16 0.01 1 501 . 70 VAL HG1 H 0.86 0.01 2 502 . 70 VAL HG2 H 1.01 0.01 2 503 . 71 LYS N N 117.1 0.15 1 504 . 71 LYS H H 7.62 0.01 1 505 . 71 LYS HA H 4.17 0.01 1 506 . 71 LYS HB2 H 1.70 0.01 2 507 . 71 LYS HB3 H 1.95 0.01 2 508 . 71 LYS HG2 H 1.69 0.01 2 509 . 71 LYS HG3 H 1.63 0.01 2 510 . 71 LYS HD2 H 1.68 0.01 1 511 . 71 LYS HD3 H 1.68 0.01 1 512 . 72 GLN N N 114.5 0.15 1 513 . 72 GLN H H 7.32 0.01 1 514 . 72 GLN HA H 4.27 0.01 1 515 . 72 GLN HB2 H 2.04 0.01 2 516 . 72 GLN HB3 H 2.43 0.01 2 517 . 72 GLN HG2 H 2.55 0.01 2 518 . 72 GLN HG3 H 2.64 0.01 2 519 . 72 GLN HE21 H 7.26 0.01 2 520 . 72 GLN HE22 H 7.33 0.01 2 521 . 73 VAL N N 122.8 0.15 1 522 . 73 VAL H H 7.82 0.01 1 523 . 73 VAL HA H 3.91 0.01 1 524 . 73 VAL HB H 2.48 0.01 1 525 . 73 VAL HG1 H 0.98 0.01 1 526 . 73 VAL HG2 H 0.98 0.01 1 527 . 74 ARG N N 128.0 0.15 1 528 . 74 ARG H H 8.92 0.01 1 529 . 74 ARG HA H 4.14 0.01 1 530 . 74 ARG HB2 H 1.84 0.01 1 531 . 74 ARG HB3 H 1.84 0.01 1 532 . 74 ARG HG2 H 1.72 0.01 1 533 . 74 ARG HG3 H 1.72 0.01 1 534 . 74 ARG HD2 H 3.24 0.01 1 535 . 74 ARG HD3 H 3.24 0.01 1 536 . 74 ARG HE H 7.65 0.01 1 537 . 75 ASP N N 124.1 0.15 1 538 . 75 ASP H H 8.79 0.01 1 539 . 75 ASP HA H 4.14 0.01 1 540 . 75 ASP HB2 H 2.83 0.01 1 541 . 75 ASP HB3 H 2.83 0.01 1 542 . 76 GLU N N 117.1 0.15 1 543 . 76 GLU H H 9.61 0.01 1 544 . 76 GLU HA H 4.33 0.01 1 545 . 76 GLU HB2 H 2.14 0.01 1 546 . 76 GLU HB3 H 2.14 0.01 1 547 . 76 GLU HG2 H 2.41 0.01 1 548 . 76 GLU HG3 H 2.41 0.01 1 549 . 77 CYS N N 115.5 0.15 1 550 . 77 CYS H H 8.51 0.01 1 551 . 77 CYS HA H 5.21 0.01 1 552 . 77 CYS HB2 H 2.53 0.01 2 553 . 77 CYS HB3 H 3.17 0.01 2 554 . 78 GLN N N 122.8 0.15 1 555 . 78 GLN H H 7.51 0.01 1 556 . 78 GLN HA H 3.61 0.01 1 557 . 78 GLN HB2 H 1.84 0.01 1 558 . 78 GLN HB3 H 1.84 0.01 1 559 . 78 GLN HG2 H 2.23 0.01 1 560 . 78 GLN HG3 H 2.23 0.01 1 561 . 78 GLN HE21 H 7.08 0.01 2 562 . 78 GLN HE22 H 7.03 0.01 2 563 . 79 CYS N N 118.0 0.15 1 564 . 79 CYS H H 8.82 0.01 1 565 . 79 CYS HA H 3.93 0.01 1 566 . 79 CYS HB2 H 3.05 0.01 2 567 . 79 CYS HB3 H 3.72 0.01 2 568 . 80 GLU N N 118.8 0.15 1 569 . 80 GLU H H 8.26 0.01 1 570 . 80 GLU HA H 3.85 0.01 1 571 . 80 GLU HB2 H 1.84 0.01 2 572 . 80 GLU HB3 H 2.03 0.01 2 573 . 80 GLU HG2 H 2.35 0.01 1 574 . 80 GLU HG3 H 2.35 0.01 1 575 . 81 ALA N N 120.4 0.15 1 576 . 81 ALA H H 8.31 0.01 1 577 . 81 ALA HA H 3.97 0.01 1 578 . 81 ALA HB H 1.53 0.01 1 579 . 82 ILE N N 115.3 0.15 1 580 . 82 ILE H H 7.26 0.01 1 581 . 82 ILE HA H 3.71 0.01 1 582 . 82 ILE HB H 2.05 0.01 1 583 . 82 ILE HG2 H 0.97 0.01 1 584 . 82 ILE HG12 H 1.61 0.01 1 585 . 82 ILE HG13 H 1.61 0.01 1 586 . 82 ILE HD1 H 0.81 0.01 1 587 . 83 LYS N N 119.7 0.15 1 588 . 83 LYS H H 7.81 0.01 1 589 . 83 LYS HA H 3.90 0.01 1 590 . 83 LYS HB2 H 1.84 0.01 1 591 . 83 LYS HB3 H 1.84 0.01 1 592 . 83 LYS HG2 H 1.33 0.01 1 593 . 83 LYS HG3 H 1.33 0.01 1 594 . 83 LYS HD2 H 1.57 0.01 1 595 . 83 LYS HD3 H 1.57 0.01 1 596 . 83 LYS HE2 H 2.94 0.01 1 597 . 83 LYS HE3 H 2.94 0.01 1 598 . 84 TYR N N 118.8 0.15 1 599 . 84 TYR H H 8.72 0.01 1 600 . 84 TYR HA H 4.32 0.01 1 601 . 84 TYR HB2 H 3.18 0.01 1 602 . 84 TYR HB3 H 3.18 0.01 1 603 . 84 TYR HD1 H 6.99 0.01 1 604 . 84 TYR HD2 H 6.99 0.01 1 605 . 84 TYR HE1 H 6.71 0.01 1 606 . 84 TYR HE2 H 6.71 0.01 1 607 . 85 ILE N N 115.2 0.15 1 608 . 85 ILE H H 8.03 0.01 1 609 . 85 ILE HA H 3.97 0.01 1 610 . 85 ILE HB H 1.94 0.01 1 611 . 85 ILE HG2 H 0.93 0.01 1 612 . 85 ILE HG12 H 1.07 0.01 2 613 . 85 ILE HG13 H 1.52 0.01 2 614 . 85 ILE HD1 H 0.82 0.01 1 615 . 86 ALA N N 125.2 0.15 1 616 . 86 ALA H H 8.20 0.01 1 617 . 86 ALA HA H 3.93 0.01 1 618 . 86 ALA HB H 1.39 0.01 1 619 . 87 GLU N N 117.1 0.15 1 620 . 87 GLU H H 8.45 0.01 1 621 . 87 GLU HA H 4.00 0.01 1 622 . 87 GLU HB2 H 2.11 0.01 2 623 . 87 GLU HB3 H 2.21 0.01 2 624 . 87 GLU HG2 H 2.56 0.01 1 625 . 87 GLU HG3 H 2.56 0.01 1 626 . 88 ASP N N 118.8 0.15 1 627 . 88 ASP H H 8.32 0.01 1 628 . 88 ASP HA H 4.44 0.01 1 629 . 88 ASP HB2 H 2.69 0.01 1 630 . 88 ASP HB3 H 2.69 0.01 1 631 . 89 GLN N N 118.3 0.15 1 632 . 89 GLN H H 7.83 0.01 1 633 . 89 GLN HA H 4.01 0.01 1 634 . 89 GLN HB2 H 2.13 0.01 2 635 . 89 GLN HB3 H 2.26 0.01 2 636 . 89 GLN HG2 H 2.30 0.01 2 637 . 89 GLN HG3 H 2.50 0.01 2 638 . 89 GLN HE21 H 6.72 0.01 2 639 . 89 GLN HE22 H 7.40 0.01 2 640 . 90 ILE N N 120.6 0.15 1 641 . 90 ILE H H 7.96 0.01 1 642 . 90 ILE HA H 3.59 0.01 1 643 . 90 ILE HB H 1.93 0.01 1 644 . 90 ILE HG2 H 0.94 0.01 1 645 . 90 ILE HD1 H 0.84 0.01 1 646 . 91 GLN N N 119.1 0.15 1 647 . 91 GLN H H 8.38 0.01 1 648 . 91 GLN HA H 4.16 0.01 1 649 . 91 GLN HB2 H 2.19 0.01 1 650 . 91 GLN HB3 H 2.19 0.01 1 651 . 91 GLN HG3 H 2.52 0.01 2 652 . 92 GLN N N 119.2 0.15 1 653 . 92 GLN H H 8.72 0.01 1 654 . 92 GLN HA H 4.10 0.01 1 655 . 92 GLN HB2 H 2.09 0.01 2 656 . 92 GLN HB3 H 2.19 0.01 2 657 . 92 GLN HG2 H 2.43 0.01 2 658 . 92 GLN HG3 H 2.52 0.01 2 659 . 93 GLY N N 104.4 0.15 1 660 . 93 GLY H H 7.78 0.01 1 661 . 93 GLY HA2 H 3.52 0.01 2 662 . 93 GLY HA3 H 4.18 0.01 2 663 . 94 GLN N N 118.0 0.15 1 664 . 94 GLN H H 7.75 0.01 1 665 . 94 GLN HA H 3.99 0.01 1 666 . 94 GLN HB2 H 2.19 0.01 1 667 . 94 GLN HB3 H 2.19 0.01 1 668 . 94 GLN HG2 H 2.34 0.01 1 669 . 94 GLN HG3 H 2.34 0.01 1 670 . 94 GLN HE21 H 6.82 0.01 2 671 . 94 GLN HE22 H 7.60 0.01 2 672 . 95 LEU N N 116.7 0.15 1 673 . 95 LEU H H 8.09 0.01 1 674 . 95 LEU HA H 4.31 0.01 1 675 . 95 LEU HB2 H 1.65 0.01 1 676 . 95 LEU HB3 H 1.65 0.01 1 677 . 95 LEU HG H 1.64 0.01 1 678 . 95 LEU HD1 H 0.79 0.01 2 679 . 95 LEU HD2 H 1.15 0.01 2 680 . 96 HIS N N 117.1 0.15 1 681 . 96 HIS H H 8.49 0.01 1 682 . 96 HIS HA H 4.96 0.01 1 683 . 96 HIS HB2 H 3.18 0.01 2 684 . 96 HIS HB3 H 3.38 0.01 2 685 . 96 HIS HD2 H 7.35 0.01 1 686 . 96 HIS HE1 H 8.60 0.01 1 687 . 97 GLY N N 109.1 0.15 1 688 . 97 GLY H H 8.81 0.01 1 689 . 97 GLY HA2 H 3.90 0.01 2 690 . 97 GLY HA3 H 4.04 0.01 2 691 . 98 GLU N N 125.6 0.15 1 692 . 98 GLU H H 9.07 0.01 1 693 . 98 GLU HA H 4.16 0.01 1 694 . 98 GLU HB2 H 2.14 0.01 1 695 . 98 GLU HB3 H 2.14 0.01 1 696 . 98 GLU HG2 H 2.50 0.01 1 697 . 98 GLU HG3 H 2.50 0.01 1 698 . 99 GLU N N 117.6 0.15 1 699 . 99 GLU H H 8.32 0.01 1 700 . 99 GLU HA H 4.16 0.01 1 701 . 99 GLU HB2 H 2.13 0.01 1 702 . 99 GLU HB3 H 2.13 0.01 1 703 . 99 GLU HG2 H 2.32 0.01 2 704 . 99 GLU HG3 H 2.56 0.01 2 705 . 100 SER N N 114.0 0.15 1 706 . 100 SER H H 7.34 0.01 1 707 . 100 SER HA H 4.02 0.01 1 708 . 100 SER HB2 H 3.70 0.01 2 709 . 100 SER HB3 H 3.77 0.01 2 710 . 101 GLU N N 122.6 0.15 1 711 . 101 GLU H H 7.89 0.01 1 712 . 101 GLU HA H 4.14 0.01 1 713 . 101 GLU HB2 H 2.15 0.01 1 714 . 101 GLU HB3 H 2.15 0.01 1 715 . 101 GLU HG2 H 2.48 0.01 1 716 . 101 GLU HG3 H 2.48 0.01 1 717 . 102 ARG N N 119.6 0.15 1 718 . 102 ARG H H 8.07 0.01 1 719 . 102 ARG HA H 4.12 0.01 1 720 . 102 ARG HB2 H 1.97 0.01 1 721 . 102 ARG HB3 H 1.97 0.01 1 722 . 102 ARG HG2 H 1.70 0.01 2 723 . 102 ARG HG3 H 1.83 0.01 2 724 . 102 ARG HD2 H 3.24 0.01 1 725 . 102 ARG HD3 H 3.24 0.01 1 726 . 102 ARG HE H 7.33 0.01 1 727 . 102 ARG HH21 H 6.74 0.01 1 728 . 102 ARG HH22 H 6.74 0.01 1 729 . 103 VAL N N 119.4 0.15 1 730 . 103 VAL H H 7.35 0.01 1 731 . 103 VAL HA H 3.62 0.01 1 732 . 103 VAL HB H 2.13 0.01 1 733 . 103 VAL HG1 H 1.02 0.01 1 734 . 103 VAL HG2 H 1.02 0.01 1 735 . 104 ALA N N 121.4 0.15 1 736 . 104 ALA H H 7.77 0.01 1 737 . 104 ALA HA H 4.03 0.01 1 738 . 104 ALA HB H 1.51 0.01 1 739 . 105 GLN N N 119.8 0.15 1 740 . 105 GLN H H 8.45 0.01 1 741 . 105 GLN HA H 4.12 0.01 1 742 . 105 GLN HB2 H 2.26 0.01 1 743 . 105 GLN HB3 H 2.26 0.01 1 744 . 105 GLN HG2 H 2.42 0.01 2 745 . 105 GLN HG3 H 2.58 0.01 2 746 . 105 GLN HE21 H 6.77 0.01 2 747 . 105 GLN HE22 H 7.45 0.01 2 748 . 106 ARG N N 121.3 0.15 1 749 . 106 ARG H H 8.33 0.01 1 750 . 106 ARG HA H 4.24 0.01 1 751 . 106 ARG HB2 H 1.95 0.01 2 752 . 106 ARG HB3 H 1.90 0.01 2 753 . 106 ARG HG2 H 1.69 0.01 1 754 . 106 ARG HG3 H 1.69 0.01 1 755 . 106 ARG HD2 H 3.07 0.01 1 756 . 106 ARG HD3 H 3.07 0.01 1 757 . 106 ARG HE H 7.06 0.01 1 758 . 107 ALA N N 123.4 0.15 1 759 . 107 ALA H H 8.78 0.01 1 760 . 107 ALA HA H 4.01 0.01 1 761 . 107 ALA HB H 1.42 0.01 1 762 . 108 GLY N N 105.1 0.15 1 763 . 108 GLY H H 8.03 0.01 1 764 . 108 GLY HA2 H 3.83 0.01 2 765 . 108 GLY HA3 H 4.01 0.01 2 766 . 109 GLU N N 122.8 0.15 1 767 . 109 GLU H H 7.88 0.01 1 768 . 109 GLU HA H 4.29 0.01 1 769 . 109 GLU HB2 H 2.29 0.01 1 770 . 109 GLU HB3 H 2.29 0.01 1 771 . 109 GLU HG2 H 2.63 0.01 1 772 . 109 GLU HG3 H 2.63 0.01 1 773 . 110 ILE N N 121.5 0.15 1 774 . 110 ILE H H 7.94 0.01 1 775 . 110 ILE HA H 3.57 0.01 1 776 . 110 ILE HB H 2.07 0.01 1 777 . 110 ILE HG2 H 0.87 0.01 1 778 . 110 ILE HG12 H 1.05 0.01 1 779 . 110 ILE HG13 H 1.05 0.01 1 780 . 110 ILE HD1 H 0.74 0.01 1 781 . 111 VAL N N 118.3 0.15 1 782 . 111 VAL H H 7.84 0.01 1 783 . 111 VAL HA H 3.37 0.01 1 784 . 111 VAL HB H 2.26 0.01 1 785 . 111 VAL HG1 H 0.98 0.01 2 786 . 111 VAL HG2 H 1.07 0.01 2 787 . 112 SER N N 111.6 0.15 1 788 . 112 SER H H 8.10 0.01 1 789 . 112 SER HA H 4.30 0.01 1 790 . 112 SER HB2 H 3.97 0.01 1 791 . 112 SER HB3 H 3.97 0.01 1 792 . 113 SER N N 117.8 0.15 1 793 . 113 SER H H 8.77 0.01 1 794 . 113 SER HA H 4.32 0.01 1 795 . 113 SER HB2 H 3.79 0.01 2 796 . 113 SER HB3 H 3.99 0.01 2 797 . 114 CYS N N 114.0 0.15 1 798 . 114 CYS H H 8.34 0.01 1 799 . 114 CYS HA H 4.88 0.01 1 800 . 114 CYS HB2 H 2.72 0.01 2 801 . 114 CYS HB3 H 3.20 0.01 2 802 . 115 GLY N N 109.0 0.15 1 803 . 115 GLY H H 7.57 0.01 1 804 . 115 GLY HA2 H 3.93 0.01 1 805 . 115 GLY HA3 H 3.93 0.01 1 806 . 116 VAL N N 120.7 0.15 1 807 . 116 VAL H H 7.93 0.01 1 808 . 116 VAL HA H 3.83 0.01 1 809 . 116 VAL HB H 2.10 0.01 1 810 . 116 VAL HG1 H 0.84 0.01 2 811 . 116 VAL HG2 H 0.96 0.01 2 812 . 117 ARG N N 127.5 0.15 1 813 . 117 ARG H H 8.86 0.01 1 814 . 117 ARG HA H 4.46 0.01 1 815 . 117 ARG HB2 H 1.81 0.01 1 816 . 117 ARG HB3 H 1.81 0.01 1 817 . 117 ARG HG2 H 1.55 0.01 2 818 . 117 ARG HG3 H 1.68 0.01 2 819 . 117 ARG HD2 H 3.21 0.01 1 820 . 117 ARG HD3 H 3.21 0.01 1 821 . 117 ARG HE H 7.20 0.01 1 822 . 118 CYS N N 124.3 0.15 1 823 . 118 CYS H H 8.63 0.01 1 824 . 118 CYS HA H 4.87 0.01 1 825 . 118 CYS HB2 H 2.91 0.01 2 826 . 118 CYS HB3 H 3.22 0.01 2 827 . 119 MET N N 122.5 0.15 1 828 . 119 MET H H 8.65 0.01 1 829 . 119 MET HA H 4.50 0.01 1 830 . 119 MET HB2 H 2.10 0.01 2 831 . 119 MET HB3 H 2.05 0.01 2 832 . 119 MET HG2 H 2.61 0.01 2 833 . 119 MET HG3 H 2.56 0.01 2 834 . 120 ARG N N 122.8 0.15 1 835 . 120 ARG H H 8.49 0.01 1 836 . 120 ARG HA H 4.33 0.01 1 837 . 120 ARG HB2 H 1.79 0.01 2 838 . 120 ARG HB3 H 1.86 0.01 2 839 . 120 ARG HG2 H 1.65 0.01 1 840 . 120 ARG HG3 H 1.65 0.01 1 841 . 120 ARG HD2 H 3.21 0.01 1 842 . 120 ARG HD3 H 3.21 0.01 1 843 . 120 ARG HE H 7.20 0.01 1 844 . 121 GLN N N 122.2 0.15 1 845 . 121 GLN H H 8.49 0.01 1 846 . 121 GLN HA H 4.44 0.01 1 847 . 121 GLN HB2 H 2.01 0.01 2 848 . 121 GLN HB3 H 2.13 0.01 2 849 . 121 GLN HG2 H 2.37 0.01 1 850 . 121 GLN HG3 H 2.37 0.01 1 851 . 122 THR N N 116.2 0.15 1 852 . 122 THR H H 8.23 0.01 1 853 . 122 THR HA H 4.37 0.01 1 854 . 122 THR HB H 4.22 0.01 1 855 . 122 THR HG2 H 1.21 0.01 1 856 . 123 ARG N N 123.2 0.15 1 857 . 123 ARG H H 8.37 0.01 1 858 . 123 ARG HA H 4.49 0.01 1 859 . 123 ARG HB2 H 1.81 0.01 2 860 . 123 ARG HB3 H 1.93 0.01 2 861 . 123 ARG HG2 H 1.66 0.01 1 862 . 123 ARG HG3 H 1.66 0.01 1 863 . 123 ARG HD2 H 3.22 0.01 1 864 . 123 ARG HD3 H 3.22 0.01 1 865 . 123 ARG HE H 7.19 0.01 1 866 . 124 THR N N 115.5 0.15 1 867 . 124 THR H H 8.26 0.01 1 868 . 124 THR HA H 4.37 0.01 1 869 . 124 THR HB H 4.26 0.01 1 870 . 124 THR HG2 H 1.20 0.01 1 871 . 125 ASN N N 125.2 0.15 1 872 . 125 ASN H H 8.10 0.01 1 873 . 125 ASN HA H 4.54 0.01 1 874 . 125 ASN HB2 H 2.74 0.01 2 875 . 125 ASN HB3 H 2.81 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_HNHA _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $conditions-1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'RicC3 recombinant' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 GLU H 2 GLU HA 7.4 . . 1.5 2 3JHNHA 3 PHE H 3 PHE HA 5.2 . . 1.5 3 3JHNHA 9 GLU H 9 GLU HA 7.0 . . 1.5 4 3JHNHA 14 SER H 14 SER HA 6.8 . . 1.5 5 3JHNHA 17 GLN H 17 GLN HA 5.7 . . 1.5 6 3JHNHA 18 CYS H 18 CYS HA 5.3 . . 1.5 7 3JHNHA 20 GLN H 20 GLN HA 5.0 . . 1.5 8 3JHNHA 21 GLU H 21 GLU HA 5.5 . . 1.5 9 3JHNHA 22 VAL H 22 VAL HA 5.9 . . 1.5 10 3JHNHA 23 GLN H 23 GLN HA 5.7 . . 1.5 11 3JHNHA 24 ARG H 24 ARG HA 8.7 . . 1.5 12 3JHNHA 29 SER H 29 SER HA 6.0 . . 1.5 13 3JHNHA 31 GLU H 31 GLU HA 4.0 . . 1.5 14 3JHNHA 32 ARG H 32 ARG HA 4.4 . . 1.5 15 3JHNHA 33 TYR H 33 TYR HA 3.7 . . 1.5 16 3JHNHA 34 LEU H 34 LEU HA 4.9 . . 1.5 17 3JHNHA 35 ARG H 35 ARG HA 7.1 . . 1.5 18 3JHNHA 36 GLN H 36 GLN HA 5.9 . . 1.5 19 3JHNHA 37 SER H 37 SER HA 6.6 . . 1.5 20 3JHNHA 40 ARG H 40 ARG HA 6.7 . . 1.5 21 3JHNHA 42 SER H 42 SER HA 6.6 . . 1.5 22 3JHNHA 43 THR H 43 THR HA 7.5 . . 1.5 23 3JHNHA 45 GLU H 45 GLU HA 6.5 . . 1.5 24 3JHNHA 47 VAL H 47 VAL HA 7.3 . . 1.5 25 3JHNHA 53 ASP H 53 ASP HA 4.6 . . 1.5 26 3JHNHA 60 SER H 60 SER HA 4.2 . . 1.5 27 3JHNHA 61 GLN H 61 GLN HA 4.5 . . 1.5 28 3JHNHA 62 GLN H 62 GLN HA 4.3 . . 1.5 29 3JHNHA 63 LEU H 63 LEU HA 3.9 . . 1.5 30 3JHNHA 64 GLN H 64 GLN HA 4.0 . . 1.5 31 3JHNHA 65 GLN H 65 GLN HA 4.6 . . 1.5 32 3JHNHA 66 CYS H 66 CYS HA 4.9 . . 1.5 33 3JHNHA 68 ASN H 68 ASN HA 4.4 . . 1.5 34 3JHNHA 69 GLN H 69 GLN HA 6.4 . . 1.5 35 3JHNHA 70 VAL H 70 VAL HA 4.6 . . 1.5 36 3JHNHA 71 LYS H 71 LYS HA 5.1 . . 1.5 37 3JHNHA 72 GLN H 72 GLN HA 7.9 . . 1.5 38 3JHNHA 73 VAL H 73 VAL HA 7.9 . . 1.5 39 3JHNHA 77 CYS H 77 CYS HA 0.2 . . 1.5 40 3JHNHA 78 GLN H 78 GLN HA 3.2 . . 1.5 41 3JHNHA 79 CYS H 79 CYS HA 4.2 . . 1.5 42 3JHNHA 82 ILE H 82 ILE HA 5.8 . . 1.5 43 3JHNHA 83 LYS H 83 LYS HA 4.2 . . 1.5 44 3JHNHA 85 ILE H 85 ILE HA 5.7 . . 1.5 45 3JHNHA 86 ALA H 86 ALA HA 4.8 . . 1.5 46 3JHNHA 87 GLU H 87 GLU HA 4.5 . . 1.5 47 3JHNHA 88 ASP H 88 ASP HA 2.9 . . 1.5 48 3JHNHA 89 GLN H 89 GLN HA 5.1 . . 1.5 49 3JHNHA 90 ILE H 90 ILE HA 4.6 . . 1.5 50 3JHNHA 92 GLN H 92 GLN HA 4.7 . . 1.5 51 3JHNHA 94 GLN H 94 GLN HA 6.6 . . 1.5 52 3JHNHA 95 LEU H 95 LEU HA 7.2 . . 1.5 53 3JHNHA 98 GLU H 98 GLU HA 4.5 . . 1.5 54 3JHNHA 102 ARG H 102 ARG HA 4.1 . . 1.5 55 3JHNHA 103 VAL H 103 VAL HA 5.9 . . 1.5 56 3JHNHA 104 ALA H 104 ALA HA 4.0 . . 1.5 57 3JHNHA 105 GLN H 105 GLN HA 4.4 . . 1.5 58 3JHNHA 107 ALA H 107 ALA HA 4.3 . . 1.5 59 3JHNHA 110 ILE H 110 ILE HA 5.0 . . 1.5 60 3JHNHA 111 VAL H 111 VAL HA 2.3 . . 1.5 61 3JHNHA 112 SER H 112 SER HA 5.3 . . 1.5 62 3JHNHA 113 SER H 113 SER HA 5.1 . . 1.5 63 3JHNHA 114 CYS H 114 CYS HA 8.2 . . 1.5 64 3JHNHA 116 VAL H 116 VAL HA 7.8 . . 1.5 65 3JHNHA 117 ARG H 117 ARG HA 6.9 . . 1.5 66 3JHNHA 118 CYS H 118 CYS HA 9.3 . . 1.5 67 3JHNHA 119 MET H 119 MET HA 7.7 . . 1.5 68 3JHNHA 120 ARG H 120 ARG HA 7.9 . . 1.5 69 3JHNHA 121 GLN H 121 GLN HA 8.0 . . 1.5 70 3JHNHA 122 THR H 122 THR HA 7.2 . . 1.5 stop_ save_ save_J_values_HAN _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $conditions-1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'RicC3 recombinant' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHAN 19 ARG HA 20 GLN N -1.3 . . 0.25 2 3JHAN 20 GLN HA 21 GLU N -1.7 . . 0.25 3 3JHAN 21 GLU HA 22 VAL N -1.0 . . 0.25 4 3JHAN 31 GLU HA 32 ARG N -1.3 . . 0.25 5 3JHAN 32 ARG HA 33 TYR N -1.1 . . 0.25 6 3JHAN 33 TYR HA 34 LEU N -1.1 . . 0.25 7 3JHAN 61 GLN HA 62 GLN N -1.4 . . 0.25 8 3JHAN 62 GLN HA 63 LEU N -1.5 . . 0.25 9 3JHAN 63 LEU HA 64 GLN N -1.1 . . 0.25 10 3JHAN 64 GLN HA 65 GLN N -1.5 . . 0.25 11 3JHAN 65 GLN HA 66 CYS N -0.9 . . 0.25 12 3JHAN 66 CYS HA 67 CYS N -1.7 . . 0.25 13 3JHAN 68 ASN HA 69 GLN N -1.0 . . 0.25 14 3JHAN 69 GLN HA 70 VAL N -1.4 . . 0.25 15 3JHAN 70 VAL HA 71 LYS N -1.1 . . 0.25 16 3JHAN 72 GLN HA 73 VAL N -0.9 . . 0.25 17 3JHAN 79 CYS HA 80 GLU N -1.9 . . 0.25 18 3JHAN 82 ILE HA 83 LYS N -1.3 . . 0.25 19 3JHAN 83 LYS HA 84 TYR N -1.3 . . 0.25 20 3JHAN 84 TYR HA 85 ILE N -1.5 . . 0.25 21 3JHAN 87 GLU HA 88 ASP N -1.7 . . 0.25 22 3JHAN 89 GLN HA 90 ILE N -1.3 . . 0.25 23 3JHAN 102 ARG HA 103 VAL N -0.9 . . 0.25 24 3JHAN 103 VAL HA 104 ALA N -1.2 . . 0.25 25 3JHAN 104 ALA HA 105 GLN N -1.6 . . 0.25 26 3JHAN 109 GLU HA 110 ILE N -1.6 . . 0.25 27 3JHAN 110 ILE HA 111 VAL N -1.1 . . 0.25 28 3JHAN 111 VAL HA 112 SER N -1.3 . . 0.25 29 3JHAN 113 SER HA 114 CYS N -1.1 . . 0.25 stop_ save_