data_15682 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Epidermal Growth Factor-like 2 domain from Microneme Protein 6 (Toxoplasma gondii) ; _BMRB_accession_number 15682 _BMRB_flat_file_name bmr15682.str _Entry_type original _Submission_date 2008-03-14 _Accession_date 2008-03-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The construct contains a felxible N-terminal extension which readily degraded and was only assignable in part. The structural integrity of the EGF2 domain was unaffected and therefore complete assignments are recorded.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sawmynaden Kovilen . . 2 Saouros Savvas . . 3 Marchant Jan . . 4 Simpson Peter . . 5 Matthews Stephen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 286 "13C chemical shifts" 218 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID and related entries' 2008-12-03 update BMRB 'complete entry citation' 2008-10-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15685 'EGF2 - MIC1 complex' 15692 'TgMIC1-CT TgMIC16-EGF2 complex' 6376 'C-terminal domain from TgMIC1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete NMR assignments for the second EGF domain of MIC6 from Toxoplasma gondii and re-assignment in complex with the galectin-like domain of MIC1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636901 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sawmynaden Kovilen . . 2 Saouros Savvas . . 3 Marchant Jan . . 4 Simpson Peter . . 5 Matthews Stephen . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 189 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Epidermal Growth Factor-like domain 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Epidermal Growth Factor-like domain 2' $Epidermal_Growth_Factor-like_domain_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Epidermal_Growth_Factor-like_domain_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Epidermal_Growth_Factor-like_domain_2 _Molecular_mass 6362 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MANFVQLSETPAACSSNPCG PEAAGTCKETNSGYICRCNQ GYRISLDGTGNVTCIVRQES G ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASN 4 PHE 5 VAL 6 GLN 7 LEU 8 SER 9 GLU 10 THR 11 PRO 12 ALA 13 ALA 14 CYS 15 SER 16 SER 17 ASN 18 PRO 19 CYS 20 GLY 21 PRO 22 GLU 23 ALA 24 ALA 25 GLY 26 THR 27 CYS 28 LYS 29 GLU 30 THR 31 ASN 32 SER 33 GLY 34 TYR 35 ILE 36 CYS 37 ARG 38 CYS 39 ASN 40 GLN 41 GLY 42 TYR 43 ARG 44 ILE 45 SER 46 LEU 47 ASP 48 GLY 49 THR 50 GLY 51 ASN 52 VAL 53 THR 54 CYS 55 ILE 56 VAL 57 ARG 58 GLN 59 GLU 60 SER 61 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 15685 Epidermal_Growth_Factor-like_domain_2 100.00 61 100.00 100.00 1.34e-35 PDB 2K2S "Structure Of The Mic1-GldMIC6-Egf Complex From Toxoplasma Gondii" 100.00 61 100.00 100.00 1.34e-35 PDB 2K2T "Epidermal Growth Factor-Like Domain 2 From Toxoplasma Gondii Microneme Protein 6" 100.00 61 100.00 100.00 1.34e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Epidermal_Growth_Factor-like_domain_2 'Toxoplasma gondii' 5811 Eukaryota . Toxoplasma gondii 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 $Epidermal_Growth_Factor-like_domain_2 'recombinant technology' . Escherichia coli . 'pET-32 Xa/LIC' 'Expressed as thioredoxin fusion protein. Fusion partner removed for structural study.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Epidermal_Growth_Factor-like_domain_2 0.5 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'Peak picking' 'Viewing NMR spectra' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'Cryoprobe fitted.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water C 13 protons ppm 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.725 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HC(CO)NH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Epidermal Growth Factor-like domain 2' _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 3 3 ASN HA H 4.653 0.05 1 2 3 3 ASN HB2 H 2.708 0.05 2 3 3 3 ASN HB3 H 2.708 0.05 2 4 3 3 ASN C C 174.565 0.5 1 5 3 3 ASN CA C 53.256 0.5 1 6 3 3 ASN CB C 38.929 0.5 1 7 4 4 PHE H H 8.078 0.05 1 8 4 4 PHE HA H 4.574 0.05 1 9 4 4 PHE HB2 H 3.076 0.05 2 10 4 4 PHE HB3 H 3.000 0.05 2 11 4 4 PHE C C 175.207 0.5 1 12 4 4 PHE CA C 57.869 0.5 1 13 4 4 PHE CB C 39.346 0.5 1 14 4 4 PHE N N 120.527 0.5 1 15 5 5 VAL H H 7.934 0.05 1 16 5 5 VAL HA H 4.359 0.05 1 17 5 5 VAL HB H 1.920 0.05 1 18 5 5 VAL C C 175.251 0.5 1 19 5 5 VAL CA C 63.200 0.5 1 20 5 5 VAL CB C 32.278 0.5 1 21 5 5 VAL N N 122.901 0.5 1 22 6 6 GLN H H 8.335 0.05 1 23 6 6 GLN HA H 4.305 0.05 1 24 6 6 GLN HB2 H 2.072 0.05 2 25 6 6 GLN HB3 H 1.933 0.05 2 26 6 6 GLN HG2 H 2.276 0.05 2 27 6 6 GLN HG3 H 2.276 0.05 2 28 6 6 GLN C C 175.624 0.5 1 29 6 6 GLN CA C 55.643 0.5 1 30 6 6 GLN CB C 29.378 0.5 1 31 6 6 GLN CG C 33.788 0.5 1 32 6 6 GLN N N 124.679 0.5 1 33 7 7 LEU H H 8.338 0.05 1 34 7 7 LEU HA H 4.316 0.05 1 35 7 7 LEU HB2 H 1.569 0.05 2 36 7 7 LEU HB3 H 1.569 0.05 2 37 7 7 LEU HD1 H 0.863 0.05 2 38 7 7 LEU HD2 H 0.822 0.05 2 39 7 7 LEU HG H 1.605 0.05 1 40 7 7 LEU C C 177.310 0.5 1 41 7 7 LEU CA C 55.343 0.5 1 42 7 7 LEU CB C 42.377 0.5 1 43 7 7 LEU CD1 C 24.948 0.5 1 44 7 7 LEU CD2 C 23.516 0.5 1 45 7 7 LEU CG C 27.053 0.5 1 46 7 7 LEU N N 125.018 0.5 1 47 8 8 SER H H 8.278 0.05 1 48 8 8 SER HA H 4.468 0.05 1 49 8 8 SER HB2 H 3.837 0.05 2 50 8 8 SER HB3 H 3.837 0.05 2 51 8 8 SER C C 174.297 0.5 1 52 8 8 SER CA C 58.330 0.5 1 53 8 8 SER CB C 63.851 0.5 1 54 8 8 SER N N 116.419 0.5 1 55 9 9 GLU H H 8.388 0.05 1 56 9 9 GLU HA H 4.353 0.05 1 57 9 9 GLU HB2 H 2.072 0.05 2 58 9 9 GLU HB3 H 1.933 0.05 2 59 9 9 GLU HG2 H 2.235 0.05 2 60 9 9 GLU HG3 H 2.235 0.05 2 61 9 9 GLU C C 176.251 0.5 1 62 9 9 GLU CA C 56.539 0.5 1 63 9 9 GLU CB C 30.423 0.5 1 64 9 9 GLU CG C 36.300 0.5 1 65 9 9 GLU N N 122.700 0.5 1 66 10 10 THR H H 8.227 0.05 1 67 10 10 THR HA H 4.537 0.05 1 68 10 10 THR HB H 4.073 0.05 1 69 10 10 THR HG2 H 1.194 0.05 1 70 10 10 THR C C 172.596 0.5 1 71 10 10 THR CA C 59.722 0.5 1 72 10 10 THR CB C 69.746 0.5 1 73 10 10 THR CG2 C 21.495 0.5 1 74 10 10 THR N N 118.125 0.5 1 75 11 11 PRO HA H 4.357 0.05 1 76 11 11 PRO HB2 H 2.249 0.05 2 77 11 11 PRO HB3 H 1.832 0.05 2 78 11 11 PRO HD2 H 3.816 0.05 2 79 11 11 PRO HD3 H 3.657 0.05 2 80 11 11 PRO HG2 H 1.950 0.05 2 81 11 11 PRO HG3 H 1.950 0.05 2 82 11 11 PRO C C 176.474 0.5 1 83 11 11 PRO CA C 63.200 0.5 1 84 11 11 PRO CB C 32.189 0.5 1 85 11 11 PRO CD C 51.133 0.5 1 86 11 11 PRO CG C 27.474 0.5 1 87 12 12 ALA H H 8.523 0.05 1 88 12 12 ALA HA H 4.375 0.05 1 89 12 12 ALA HB H 1.421 0.05 1 90 12 12 ALA C C 179.160 0.5 1 91 12 12 ALA CA C 52.435 0.5 1 92 12 12 ALA CB C 18.708 0.5 1 93 12 12 ALA N N 125.775 0.5 1 94 13 13 ALA H H 9.181 0.05 1 95 13 13 ALA HA H 4.141 0.05 1 96 13 13 ALA HB H 1.480 0.05 1 97 13 13 ALA C C 179.592 0.5 1 98 13 13 ALA CA C 54.748 0.5 1 99 13 13 ALA CB C 19.752 0.5 1 100 13 13 ALA N N 125.710 0.5 1 101 14 14 CYS H H 9.151 0.05 1 102 14 14 CYS HA H 4.338 0.05 1 103 14 14 CYS HB2 H 3.249 0.05 2 104 14 14 CYS HB3 H 2.949 0.05 2 105 14 14 CYS C C 177.683 0.5 1 106 14 14 CYS CA C 54.823 0.5 1 107 14 14 CYS CB C 38.332 0.5 1 108 14 14 CYS N N 112.207 0.5 1 109 15 15 SER H H 7.980 0.05 1 110 15 15 SER HA H 4.156 0.05 1 111 15 15 SER HB2 H 3.973 0.05 2 112 15 15 SER HB3 H 3.973 0.05 2 113 15 15 SER C C 174.618 0.5 1 114 15 15 SER CA C 61.464 0.5 1 115 15 15 SER CB C 63.031 0.5 1 116 15 15 SER N N 118.235 0.5 1 117 16 16 SER H H 7.555 0.05 1 118 16 16 SER HA H 4.463 0.05 1 119 16 16 SER HB2 H 3.987 0.05 2 120 16 16 SER HB3 H 3.753 0.05 2 121 16 16 SER C C 173.491 0.5 1 122 16 16 SER CA C 57.882 0.5 1 123 16 16 SER CB C 63.031 0.5 1 124 16 16 SER N N 113.968 0.5 1 125 17 17 ASN H H 7.876 0.05 1 126 17 17 ASN HA H 4.565 0.05 1 127 17 17 ASN HB2 H 2.873 0.05 2 128 17 17 ASN HB3 H 2.720 0.05 2 129 17 17 ASN HD21 H 7.421 0.05 2 130 17 17 ASN HD22 H 6.799 0.05 2 131 17 17 ASN CA C 54.449 0.5 1 132 17 17 ASN CB C 36.765 0.5 1 133 17 17 ASN N N 114.988 0.5 1 134 17 17 ASN ND2 N 113.601 0.5 1 135 18 18 PRO HA H 4.205 0.05 1 136 18 18 PRO HB2 H 1.687 0.05 2 137 18 18 PRO HB3 H 1.687 0.05 2 138 18 18 PRO HD2 H 3.351 0.05 2 139 18 18 PRO HD3 H 3.351 0.05 2 140 18 18 PRO HG2 H 1.257 0.05 2 141 18 18 PRO HG3 H 0.813 0.05 2 142 18 18 PRO C C 178.727 0.5 1 143 18 18 PRO CA C 64.719 0.5 1 144 18 18 PRO CB C 31.742 0.5 1 145 18 18 PRO CD C 51.224 0.5 1 146 18 18 PRO CG C 27.305 0.5 1 147 19 19 CYS H H 8.017 0.05 1 148 19 19 CYS HA H 4.514 0.05 1 149 19 19 CYS HB2 H 2.869 0.05 2 150 19 19 CYS HB3 H 2.650 0.05 2 151 19 19 CYS C C 171.626 0.5 1 152 19 19 CYS CA C 56.315 0.5 1 153 19 19 CYS CB C 38.407 0.5 1 154 19 19 CYS N N 116.658 0.5 1 155 20 20 GLY H H 7.119 0.05 1 156 20 20 GLY HA2 H 3.941 0.05 2 157 20 20 GLY HA3 H 3.885 0.05 2 158 20 20 GLY C C 171.955 0.5 1 159 20 20 GLY CA C 43.331 0.5 1 160 20 20 GLY N N 103.819 0.5 1 161 21 21 PRO HA H 4.505 0.05 1 162 21 21 PRO HB2 H 2.334 0.05 2 163 21 21 PRO HB3 H 1.994 0.05 2 164 21 21 PRO HD2 H 3.553 0.05 2 165 21 21 PRO HD3 H 3.469 0.05 2 166 21 21 PRO HG2 H 2.054 0.05 2 167 21 21 PRO HG3 H 1.826 0.05 2 168 21 21 PRO C C 176.281 0.5 1 169 21 21 PRO CA C 62.434 0.5 1 170 21 21 PRO CB C 32.213 0.5 1 171 21 21 PRO CD C 49.169 0.5 1 172 21 21 PRO CG C 27.541 0.5 1 173 22 22 GLU H H 8.608 0.05 1 174 22 22 GLU HA H 3.929 0.05 1 175 22 22 GLU HB2 H 1.959 0.05 2 176 22 22 GLU HB3 H 1.883 0.05 2 177 22 22 GLU HG2 H 2.264 0.05 2 178 22 22 GLU HG3 H 2.201 0.05 2 179 22 22 GLU C C 177.847 0.5 1 180 22 22 GLU CA C 59.893 0.5 1 181 22 22 GLU CB C 29.494 0.5 1 182 22 22 GLU CG C 36.567 0.5 1 183 22 22 GLU N N 121.373 0.5 1 184 23 23 ALA H H 8.065 0.05 1 185 23 23 ALA HA H 3.850 0.05 1 186 23 23 ALA HB H 1.266 0.05 1 187 23 23 ALA C C 179.055 0.5 1 188 23 23 ALA CA C 54.080 0.5 1 189 23 23 ALA CB C 18.801 0.5 1 190 23 23 ALA N N 116.380 0.5 1 191 24 24 ALA H H 7.528 0.05 1 192 24 24 ALA HA H 2.042 0.05 1 193 24 24 ALA HB H 0.863 0.05 1 194 24 24 ALA C C 177.802 0.5 1 195 24 24 ALA CA C 52.565 0.5 1 196 24 24 ALA CB C 21.074 0.5 1 197 24 24 ALA N N 119.658 0.5 1 198 25 25 GLY H H 6.913 0.05 1 199 25 25 GLY HA2 H 4.220 0.05 2 200 25 25 GLY HA3 H 3.860 0.05 2 201 25 25 GLY C C 171.134 0.5 1 202 25 25 GLY CA C 46.242 0.5 1 203 25 25 GLY N N 101.893 0.5 1 204 26 26 THR H H 8.235 0.05 1 205 26 26 THR HA H 4.461 0.05 1 206 26 26 THR HB H 3.929 0.05 1 207 26 26 THR HG2 H 1.160 0.05 1 208 26 26 THR C C 171.895 0.5 1 209 26 26 THR CA C 60.717 0.5 1 210 26 26 THR CB C 71.612 0.5 1 211 26 26 THR N N 112.173 0.5 1 212 27 27 CYS H H 8.809 0.05 1 213 27 27 CYS HA H 5.280 0.05 1 214 27 27 CYS HB2 H 2.998 0.05 2 215 27 27 CYS HB3 H 2.873 0.05 2 216 27 27 CYS C C 173.372 0.5 1 217 27 27 CYS CA C 56.016 0.5 1 218 27 27 CYS CB C 40.272 0.5 1 219 27 27 CYS N N 126.137 0.5 1 220 28 28 LYS H H 9.047 0.05 1 221 28 28 LYS HA H 4.697 0.05 1 222 28 28 LYS HB2 H 1.706 0.05 2 223 28 28 LYS HB3 H 1.589 0.05 2 224 28 28 LYS HD2 H 1.617 0.05 2 225 28 28 LYS HD3 H 1.617 0.05 2 226 28 28 LYS HE2 H 2.908 0.05 2 227 28 28 LYS HE3 H 2.908 0.05 2 228 28 28 LYS HG2 H 1.368 0.05 2 229 28 28 LYS HG3 H 1.368 0.05 2 230 28 28 LYS C C 174.655 0.5 1 231 28 28 LYS CA C 55.425 0.5 1 232 28 28 LYS CB C 35.495 0.5 1 233 28 28 LYS CD C 29.507 0.5 1 234 28 28 LYS CE C 42.198 0.5 1 235 28 28 LYS CG C 24.860 0.5 1 236 28 28 LYS N N 130.287 0.5 1 237 29 29 GLU H H 8.821 0.05 1 238 29 29 GLU HA H 4.493 0.05 1 239 29 29 GLU HB2 H 2.098 0.05 2 240 29 29 GLU HB3 H 2.008 0.05 2 241 29 29 GLU HG2 H 2.447 0.05 2 242 29 29 GLU HG3 H 2.398 0.05 2 243 29 29 GLU C C 176.713 0.5 1 244 29 29 GLU CA C 57.838 0.5 1 245 29 29 GLU CB C 29.954 0.5 1 246 29 29 GLU CG C 37.283 0.5 1 247 29 29 GLU N N 125.609 0.5 1 248 30 30 THR H H 8.295 0.05 1 249 30 30 THR HA H 4.752 0.05 1 250 30 30 THR HB H 4.420 0.05 1 251 30 30 THR HG2 H 1.014 0.05 1 252 30 30 THR C C 174.744 0.5 1 253 30 30 THR CA C 59.638 0.5 1 254 30 30 THR CB C 71.257 0.5 1 255 30 30 THR CG2 C 21.664 0.5 1 256 30 30 THR N N 115.233 0.5 1 257 32 32 SER HA H 4.623 0.05 1 258 32 32 SER HB2 H 3.922 0.05 2 259 32 32 SER HB3 H 3.753 0.05 2 260 32 32 SER C C 173.640 0.5 1 261 32 32 SER CA C 57.659 0.5 1 262 32 32 SER CB C 64.094 0.5 1 263 33 33 GLY H H 7.419 0.05 1 264 33 33 GLY HA2 H 4.265 0.05 2 265 33 33 GLY HA3 H 3.827 0.05 2 266 33 33 GLY C C 171.820 0.5 1 267 33 33 GLY CA C 46.220 0.5 1 268 33 33 GLY N N 112.123 0.5 1 269 34 34 TYR H H 7.993 0.05 1 270 34 34 TYR HA H 5.448 0.05 1 271 34 34 TYR HB2 H 3.069 0.05 2 272 34 34 TYR HB3 H 2.618 0.05 2 273 34 34 TYR HD1 H 6.683 0.05 3 274 34 34 TYR HD2 H 6.683 0.05 3 275 34 34 TYR HE1 H 6.664 0.05 3 276 34 34 TYR HE2 H 6.664 0.05 3 277 34 34 TYR C C 173.446 0.5 1 278 34 34 TYR CA C 56.587 0.5 1 279 34 34 TYR CB C 40.945 0.5 1 280 34 34 TYR CD1 C 132.835 0.5 3 281 34 34 TYR CD2 C 132.835 0.5 3 282 34 34 TYR CE1 C 117.526 0.5 3 283 34 34 TYR CE2 C 117.526 0.5 3 284 34 34 TYR N N 122.353 0.5 1 285 35 35 ILE H H 9.118 0.05 1 286 35 35 ILE HA H 4.343 0.05 1 287 35 35 ILE HB H 1.777 0.05 1 288 35 35 ILE HD1 H 0.757 0.05 1 289 35 35 ILE HG12 H 1.305 0.05 1 290 35 35 ILE HG13 H 0.993 0.05 1 291 35 35 ILE HG2 H 0.757 0.05 2 292 35 35 ILE C C 174.968 0.5 1 293 35 35 ILE CA C 59.300 0.5 1 294 35 35 ILE CB C 42.511 0.5 1 295 35 35 ILE CD1 C 14.002 0.5 1 296 35 35 ILE CG1 C 26.968 0.5 2 297 35 35 ILE CG2 C 18.380 0.5 1 298 35 35 ILE N N 116.738 0.5 1 299 36 36 CYS H H 8.279 0.05 1 300 36 36 CYS HA H 5.559 0.05 1 301 36 36 CYS HB2 H 2.805 0.05 2 302 36 36 CYS HB3 H 2.292 0.05 2 303 36 36 CYS C C 173.998 0.5 1 304 36 36 CYS CA C 52.733 0.5 1 305 36 36 CYS CB C 42.361 0.5 1 306 36 36 CYS N N 118.142 0.5 1 307 37 37 ARG H H 8.740 0.05 1 308 37 37 ARG HA H 4.536 0.05 1 309 37 37 ARG HB2 H 1.750 0.05 2 310 37 37 ARG HB3 H 1.626 0.05 2 311 37 37 ARG HD2 H 3.102 0.05 2 312 37 37 ARG HD3 H 3.102 0.05 2 313 37 37 ARG HG2 H 1.520 0.05 2 314 37 37 ARG HG3 H 1.430 0.05 2 315 37 37 ARG C C 176.027 0.5 1 316 37 37 ARG CA C 54.670 0.5 1 317 37 37 ARG CB C 30.084 0.5 1 318 37 37 ARG CD C 43.303 0.5 1 319 37 37 ARG CG C 26.800 0.5 1 320 37 37 ARG N N 123.785 0.5 1 321 38 38 CYS H H 8.895 0.05 1 322 38 38 CYS HA H 5.223 0.05 1 323 38 38 CYS HB2 H 3.169 0.05 2 324 38 38 CYS HB3 H 2.591 0.05 2 325 38 38 CYS C C 175.266 0.5 1 326 38 38 CYS CA C 53.330 0.5 1 327 38 38 CYS CB C 36.317 0.5 1 328 38 38 CYS N N 124.691 0.5 1 329 39 39 ASN H H 8.541 0.05 1 330 39 39 ASN HA H 4.850 0.05 1 331 39 39 ASN HB2 H 2.998 0.05 2 332 39 39 ASN HB3 H 2.477 0.05 2 333 39 39 ASN HD21 H 6.921 0.05 2 334 39 39 ASN HD22 H 6.761 0.05 2 335 39 39 ASN C C 174.744 0.5 1 336 39 39 ASN CA C 52.659 0.5 1 337 39 39 ASN CB C 39.228 0.5 1 338 39 39 ASN N N 122.848 0.5 1 339 39 39 ASN ND2 N 112.907 0.5 1 340 40 40 GLN H H 8.569 0.05 1 341 40 40 GLN HA H 4.213 0.05 1 342 40 40 GLN HB2 H 2.098 0.05 2 343 40 40 GLN HB3 H 2.042 0.05 2 344 40 40 GLN HG2 H 2.431 0.05 2 345 40 40 GLN HG3 H 2.431 0.05 2 346 40 40 GLN C C 177.146 0.5 1 347 40 40 GLN CA C 58.290 0.5 1 348 40 40 GLN CB C 28.484 0.5 1 349 40 40 GLN CG C 33.704 0.5 1 350 40 40 GLN N N 118.756 0.5 1 351 41 41 GLY HA2 H 4.265 0.05 2 352 41 41 GLY HA3 H 3.644 0.05 2 353 41 41 GLY C C 173.297 0.5 1 354 41 41 GLY CA C 45.048 0.5 1 355 42 42 TYR H H 8.550 0.05 1 356 42 42 TYR HA H 5.171 0.05 1 357 42 42 TYR HB2 H 3.353 0.05 2 358 42 42 TYR HB3 H 2.611 0.05 2 359 42 42 TYR HD1 H 6.604 0.05 3 360 42 42 TYR HD2 H 6.604 0.05 3 361 42 42 TYR HE1 H 6.632 0.05 3 362 42 42 TYR HE2 H 6.632 0.05 3 363 42 42 TYR C C 174.520 0.5 1 364 42 42 TYR CA C 56.943 0.5 1 365 42 42 TYR CB C 42.124 0.5 1 366 42 42 TYR CD1 C 132.288 0.5 3 367 42 42 TYR CD2 C 132.288 0.5 3 368 42 42 TYR CE1 C 117.525 0.5 3 369 42 42 TYR CE2 C 117.525 0.5 3 370 42 42 TYR N N 120.333 0.5 1 371 43 43 ARG H H 9.712 0.05 1 372 43 43 ARG HA H 4.838 0.05 1 373 43 43 ARG HB2 H 1.827 0.05 2 374 43 43 ARG HB3 H 1.668 0.05 2 375 43 43 ARG HD2 H 3.118 0.05 2 376 43 43 ARG HD3 H 3.118 0.05 2 377 43 43 ARG HG2 H 1.432 0.05 2 378 43 43 ARG HG3 H 1.432 0.05 2 379 43 43 ARG C C 174.371 0.5 1 380 43 43 ARG CA C 53.912 0.5 1 381 43 43 ARG CB C 33.957 0.5 1 382 43 43 ARG CD C 43.892 0.5 1 383 43 43 ARG CG C 26.042 0.5 1 384 43 43 ARG N N 117.789 0.5 1 385 44 44 ILE H H 8.364 0.05 1 386 44 44 ILE HA H 4.572 0.05 1 387 44 44 ILE HB H 1.794 0.05 1 388 44 44 ILE HD1 H 0.843 0.05 1 389 44 44 ILE HG12 H 1.585 0.05 1 390 44 44 ILE HG13 H 1.280 0.05 1 391 44 44 ILE HG2 H 0.891 0.05 2 392 44 44 ILE C C 176.564 0.5 1 393 44 44 ILE CA C 60.901 0.5 1 394 44 44 ILE CB C 38.335 0.5 1 395 44 44 ILE CD1 C 13.328 0.5 1 396 44 44 ILE CG1 C 28.400 0.5 2 397 44 44 ILE CG2 C 17.538 0.5 1 398 44 44 ILE N N 123.483 0.5 1 399 45 45 SER H H 8.802 0.05 1 400 45 45 SER HA H 4.541 0.05 1 401 45 45 SER HB2 H 3.589 0.05 2 402 45 45 SER HB3 H 3.382 0.05 2 403 45 45 SER C C 172.820 0.5 1 404 45 45 SER CA C 56.522 0.5 1 405 45 45 SER CB C 65.784 0.5 1 406 45 45 SER N N 121.740 0.5 1 407 46 46 LEU H H 8.129 0.05 1 408 46 46 LEU HA H 5.046 0.05 1 409 46 46 LEU HB2 H 1.664 0.05 2 410 46 46 LEU HB3 H 1.423 0.05 2 411 46 46 LEU HD1 H 0.799 0.05 2 412 46 46 LEU HD2 H 0.688 0.05 2 413 46 46 LEU HG H 1.590 0.05 1 414 46 46 LEU C C 177.787 0.5 1 415 46 46 LEU CA C 53.853 0.5 1 416 46 46 LEU CB C 44.003 0.5 1 417 46 46 LEU CD1 C 27.720 0.5 1 418 46 46 LEU CD2 C 24.860 0.5 1 419 46 46 LEU N N 123.127 0.5 1 420 47 47 ASP H H 8.814 0.05 1 421 47 47 ASP HA H 4.657 0.05 1 422 47 47 ASP HB2 H 3.208 0.05 2 423 47 47 ASP HB3 H 2.590 0.05 2 424 47 47 ASP C C 178.250 0.5 1 425 47 47 ASP CA C 52.312 0.5 1 426 47 47 ASP CB C 41.282 0.5 1 427 47 47 ASP N N 123.218 0.5 1 428 48 48 GLY H H 8.585 0.05 1 429 48 48 GLY HA2 H 3.936 0.05 2 430 48 48 GLY HA3 H 3.936 0.05 2 431 48 48 GLY C C 175.341 0.5 1 432 48 48 GLY CA C 46.671 0.5 1 433 48 48 GLY N N 105.747 0.5 1 434 49 49 THR H H 8.369 0.05 1 435 49 49 THR HA H 4.498 0.05 1 436 49 49 THR HB H 4.401 0.05 1 437 49 49 THR HG2 H 1.141 0.05 1 438 49 49 THR C C 174.908 0.5 1 439 49 49 THR CA C 61.237 0.5 1 440 49 49 THR CB C 69.826 0.5 1 441 49 49 THR CG2 C 22.001 0.5 1 442 49 49 THR N N 111.189 0.5 1 443 50 50 GLY H H 8.061 0.05 1 444 50 50 GLY HA2 H 4.241 0.05 2 445 50 50 GLY HA3 H 3.555 0.05 2 446 50 50 GLY C C 173.566 0.5 1 447 50 50 GLY CA C 45.661 0.5 1 448 50 50 GLY N N 109.302 0.5 1 449 51 51 ASN H H 8.245 0.05 1 450 51 51 ASN HA H 4.852 0.05 1 451 51 51 ASN HB2 H 2.944 0.05 2 452 51 51 ASN HB3 H 2.778 0.05 2 453 51 51 ASN HD21 H 7.968 0.05 2 454 51 51 ASN HD22 H 6.841 0.05 2 455 51 51 ASN C C 174.595 0.5 1 456 51 51 ASN CA C 52.565 0.5 1 457 51 51 ASN CB C 40.188 0.5 1 458 51 51 ASN N N 120.228 0.5 1 459 51 51 ASN ND2 N 115.998 0.5 1 460 52 52 VAL H H 8.073 0.05 1 461 52 52 VAL HA H 4.595 0.05 1 462 52 52 VAL HB H 1.862 0.05 1 463 52 52 VAL HG1 H 0.884 0.05 2 464 52 52 VAL HG2 H 0.884 0.05 2 465 52 52 VAL C C 175.565 0.5 1 466 52 52 VAL CA C 62.332 0.5 1 467 52 52 VAL CB C 33.367 0.5 1 468 52 52 VAL CG1 C 22.169 0.5 1 469 52 52 VAL CG2 C 21.327 0.5 1 470 52 52 VAL N N 119.554 0.5 1 471 53 53 THR H H 8.625 0.05 1 472 53 53 THR HA H 4.907 0.05 1 473 53 53 THR HB H 4.130 0.05 1 474 53 53 THR HG2 H 0.933 0.05 1 475 53 53 THR C C 171.694 0.5 1 476 53 53 THR CA C 60.985 0.5 1 477 53 53 THR CB C 70.078 0.5 1 478 53 53 THR CG2 C 17.791 0.5 1 479 53 53 THR N N 118.823 0.5 1 480 54 54 CYS H H 7.664 0.05 1 481 54 54 CYS HA H 5.434 0.05 1 482 54 54 CYS HB2 H 3.216 0.05 2 483 54 54 CYS HB3 H 2.587 0.05 2 484 54 54 CYS C C 173.954 0.5 1 485 54 54 CYS CA C 54.300 0.5 1 486 54 54 CYS CB C 42.138 0.5 1 487 54 54 CYS N N 118.858 0.5 1 488 55 55 ILE H H 9.171 0.05 1 489 55 55 ILE HA H 4.933 0.05 1 490 55 55 ILE HB H 1.936 0.05 1 491 55 55 ILE HD1 H 0.813 0.05 1 492 55 55 ILE HG12 H 1.347 0.05 1 493 55 55 ILE HG13 H 1.021 0.05 1 494 55 55 ILE HG2 H 0.910 0.05 2 495 55 55 ILE C C 175.520 0.5 1 496 55 55 ILE CA C 59.000 0.5 1 497 55 55 ILE CB C 41.751 0.5 1 498 55 55 ILE CD1 C 14.136 0.5 1 499 55 55 ILE CG1 C 26.380 0.5 2 500 55 55 ILE CG2 C 17.979 0.5 1 501 55 55 ILE N N 117.839 0.5 1 502 56 56 VAL H H 8.484 0.05 1 503 56 56 VAL HA H 3.388 0.05 1 504 56 56 VAL HB H 1.786 0.05 1 505 56 56 VAL HG1 H 0.732 0.05 2 506 56 56 VAL HG2 H 0.732 0.05 2 507 56 56 VAL C C 175.803 0.5 1 508 56 56 VAL CA C 63.426 0.5 1 509 56 56 VAL CB C 32.357 0.5 1 510 56 56 VAL CG1 C 22.085 0.5 1 511 56 56 VAL CG2 C 20.653 0.5 1 512 56 56 VAL N N 123.589 0.5 1 513 57 57 ARG H H 8.114 0.05 1 514 57 57 ARG HA H 4.054 0.05 1 515 57 57 ARG HB2 H 1.599 0.05 2 516 57 57 ARG HB3 H 1.314 0.05 2 517 57 57 ARG HD2 H 3.090 0.05 2 518 57 57 ARG HD3 H 3.041 0.05 2 519 57 57 ARG HG2 H 1.390 0.05 2 520 57 57 ARG HG3 H 1.335 0.05 2 521 57 57 ARG C C 175.445 0.5 1 522 57 57 ARG CA C 56.522 0.5 1 523 57 57 ARG CB C 30.926 0.5 1 524 57 57 ARG CD C 43.471 0.5 1 525 57 57 ARG CG C 27.979 0.5 1 526 57 57 ARG N N 126.137 0.5 1 527 58 58 GLN HA H 4.309 0.05 1 528 58 58 GLN HB2 H 2.030 0.05 2 529 58 58 GLN HB3 H 1.891 0.05 2 530 58 58 GLN HG2 H 2.283 0.05 2 531 58 58 GLN HG3 H 2.228 0.05 2 532 58 58 GLN C C 175.714 0.5 1 533 58 58 GLN CA C 55.568 0.5 1 534 58 58 GLN CB C 29.677 0.5 1 535 58 58 GLN CG C 33.887 0.5 1 536 59 59 GLU H H 8.577 0.05 1 537 59 59 GLU HA H 4.314 0.05 1 538 59 59 GLU HB2 H 2.089 0.05 2 539 59 59 GLU HB3 H 1.921 0.05 2 540 59 59 GLU HG2 H 2.214 0.05 2 541 59 59 GLU HG3 H 2.214 0.05 2 542 59 59 GLU C C 176.415 0.5 1 543 59 59 GLU CA C 56.765 0.5 1 544 59 59 GLU CB C 30.312 0.5 1 545 59 59 GLU CG C 36.210 0.5 1 546 59 59 GLU N N 122.963 0.5 1 547 60 60 SER H H 8.315 0.05 1 548 60 60 SER HA H 4.446 0.05 1 549 60 60 SER HB2 H 3.837 0.05 2 550 60 60 SER HB3 H 3.837 0.05 2 551 60 60 SER C C 173.939 0.5 1 552 60 60 SER CA C 58.479 0.5 1 553 60 60 SER CB C 64.001 0.5 1 554 60 60 SER N N 116.541 0.5 1 555 61 61 GLY H H 7.999 0.05 1 556 61 61 GLY C C 179.025 0.5 1 557 61 61 GLY CA C 46.167 0.5 1 558 61 61 GLY N N 116.984 0.5 1 stop_ save_