data_16025 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the beta-E domain of wheat Ec-1 metallothionein ; _BMRB_accession_number 16025 _BMRB_flat_file_name bmr16025.str _Entry_type original _Submission_date 2008-11-06 _Accession_date 2008-11-06 _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 Peroza Estevao A. . 2 Schmucki Roland . . 3 Guntert Peter . . 4 Freisinger Eva . . 5 Zerbe Oliver . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 237 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2009-04-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; The beta-E-Domain of Wheat Ec-1 Metallothionein: A Metal-Binding Domain with a Distinctive Structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19361445 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peroza Estevao A. . 2 Schmucki Roland . . 3 Guntert Peter . . 4 Freisinger Eva . . 5 Zerbe Oliver . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 387 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 218 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ec-1 metallothionein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ec-1 metallothionein' $entity_1 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 'ZINC ION_3' $ZN 'ZINC ION_4' $ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ec-1 metallothionein' _Molecular_mass 5084.604 _Mol_thiol_state 'all metal-bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; GEHTTCGCGEHCGCNPCACG REGTPSGRANRRANCSCGAA CNCASCGSATAPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 31 GLY 2 32 GLU 3 33 HIS 4 34 THR 5 35 THR 6 36 CYS 7 37 GLY 8 38 CYS 9 39 GLY 10 40 GLU 11 41 HIS 12 42 CYS 13 43 GLY 14 44 CYS 15 45 ASN 16 46 PRO 17 47 CYS 18 48 ALA 19 49 CYS 20 50 GLY 21 51 ARG 22 52 GLU 23 53 GLY 24 54 THR 25 55 PRO 26 56 SER 27 57 GLY 28 58 ARG 29 59 ALA 30 60 ASN 31 61 ARG 32 62 ARG 33 63 ALA 34 64 ASN 35 65 CYS 36 66 SER 37 67 CYS 38 68 GLY 39 69 ALA 40 70 ALA 41 71 CYS 42 72 ASN 43 73 CYS 44 74 ALA 45 75 SER 46 76 CYS 47 77 GLY 48 78 SER 49 79 ALA 50 80 THR 51 81 ALA 52 82 PRO 53 83 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KAK "Solution Structure Of The Beta-E-Domain Of Wheat Ec-1 Metallothionein" 100.00 53 100.00 100.00 1.28e-24 EMBL CAA48348 "Ec protein,Metallothionein(class II) [Triticum aestivum]" 96.23 81 98.04 98.04 2.90e-22 EMBL CAA48349 "Ec protein, Metallothionein(class II) [Triticum aestivum]" 96.23 81 100.00 100.00 9.64e-23 EMBL CAA48350 "Ec protein, Metallothionein(class II) [Triticum aestivum]" 96.23 81 100.00 100.00 9.64e-23 EMBL CAA48351 "Ec protein, Metallothionein(class II) [Triticum aestivum]" 96.23 81 98.04 98.04 2.90e-22 GB EMS52071 "EC protein III [Triticum urartu]" 96.23 81 98.04 98.04 2.34e-22 SP P30569 "RecName: Full=EC protein I/II; AltName: Full=Zinc metallothionein class II" 96.23 81 100.00 100.00 9.64e-23 SP P30570 "RecName: Full=EC protein III; AltName: Full=Zinc metallothionein class II" 96.23 81 98.04 98.04 2.90e-22 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'bread wheat' 4565 Eukaryota Viridiplantae Triticum aestivum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . Escherichia coli K12 BL21(DE3) pTYB2 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 $entity_1 1.0 mM 'natural abundance' TRIS 15.0 mM 'natural abundance' NaCl 50.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 15N]' TRIS 15.0 mM 'natural abundance' NaCl 50.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'P. Guntert et al.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'R. Koradi, P. Guntert, M. Billeter' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . bar temperature 300 . 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 H 1 protons ppm 4.73 internal direct . . . 1.0 water N 15 protons ppm 4.73 internal indirect . . . 0.10132900 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' 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 'Ec-1 metallothionein' _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 31 1 GLY H H 8.379 0.020 1 2 31 1 GLY HA2 H 3.912 0.020 1 3 31 1 GLY HA3 H 3.912 0.020 1 4 31 1 GLY N N 108.562 0.400 1 5 32 2 GLU H H 8.239 0.020 1 6 32 2 GLU HA H 4.219 0.020 1 7 32 2 GLU HB2 H 1.323 0.020 1 8 32 2 GLU HB3 H 1.323 0.020 1 9 32 2 GLU HG2 H 1.757 0.020 2 10 32 2 GLU HG3 H 2.065 0.020 2 11 32 2 GLU N N 120.194 0.400 1 12 33 3 HIS H H 8.495 0.020 1 13 33 3 HIS HA H 4.786 0.020 1 14 33 3 HIS HB2 H 2.854 0.020 1 15 33 3 HIS HB3 H 2.854 0.020 1 16 33 3 HIS HD2 H 7.116 0.020 1 17 33 3 HIS HE1 H 7.938 0.020 1 18 33 3 HIS N N 118.099 0.400 1 19 34 4 THR H H 9.623 0.020 1 20 34 4 THR HA H 4.376 0.020 1 21 34 4 THR HB H 3.768 0.020 1 22 34 4 THR HG2 H 0.961 0.020 1 23 34 4 THR N N 123.055 0.400 1 24 35 5 THR H H 8.303 0.020 1 25 35 5 THR HA H 4.567 0.020 1 26 35 5 THR HB H 3.933 0.020 1 27 35 5 THR HG2 H 0.388 0.020 1 28 35 5 THR N N 112.573 0.400 1 29 36 6 CYS H H 8.310 0.020 1 30 36 6 CYS HA H 4.044 0.020 1 31 36 6 CYS HB2 H 3.088 0.020 2 32 36 6 CYS HB3 H 2.884 0.020 2 33 36 6 CYS N N 119.577 0.400 1 34 37 7 GLY H H 9.375 0.020 1 35 37 7 GLY HA2 H 3.892 0.020 2 36 37 7 GLY HA3 H 3.974 0.020 2 37 37 7 GLY N N 123.215 0.400 1 38 38 8 CYS H H 7.181 0.020 1 39 38 8 CYS HA H 4.507 0.020 1 40 38 8 CYS HB2 H 2.932 0.020 2 41 38 8 CYS HB3 H 3.213 0.020 2 42 38 8 CYS N N 117.576 0.400 1 43 39 9 GLY H H 8.218 0.020 1 44 39 9 GLY HA2 H 4.453 0.020 1 45 39 9 GLY HA3 H 4.453 0.020 1 46 39 9 GLY N N 111.592 0.400 1 47 40 10 GLU H H 8.189 0.020 1 48 40 10 GLU HA H 4.453 0.020 1 49 40 10 GLU HB2 H 2.009 0.020 2 50 40 10 GLU HB3 H 1.900 0.020 2 51 40 10 GLU HG2 H 2.207 0.020 2 52 40 10 GLU HG3 H 2.372 0.020 2 53 40 10 GLU N N 122.585 0.400 1 54 41 11 HIS H H 9.047 0.020 1 55 41 11 HIS HA H 4.348 0.020 1 56 41 11 HIS HB2 H 2.971 0.020 2 57 41 11 HIS HB3 H 2.755 0.020 2 58 41 11 HIS HD2 H 7.155 0.020 1 59 41 11 HIS HE1 H 7.263 0.020 1 60 41 11 HIS N N 123.245 0.400 1 61 42 12 CYS H H 8.400 0.020 1 62 42 12 CYS HA H 4.392 0.020 1 63 42 12 CYS HB2 H 2.801 0.020 2 64 42 12 CYS HB3 H 2.978 0.020 2 65 42 12 CYS N N 125.049 0.400 1 66 43 13 GLY H H 8.437 0.020 1 67 43 13 GLY HA2 H 3.724 0.020 2 68 43 13 GLY HA3 H 3.827 0.020 2 69 43 13 GLY N N 113.590 0.400 1 70 44 14 CYS H H 7.420 0.020 1 71 44 14 CYS HA H 4.299 0.020 1 72 44 14 CYS HB2 H 2.957 0.020 1 73 44 14 CYS HB3 H 2.957 0.020 1 74 44 14 CYS N N 118.586 0.400 1 75 45 15 ASN H H 7.169 0.020 1 76 45 15 ASN HA H 4.826 0.020 1 77 45 15 ASN HB2 H 2.431 0.020 1 78 45 15 ASN HB3 H 2.431 0.020 1 79 45 15 ASN HD21 H 7.415 0.020 2 80 45 15 ASN HD22 H 6.765 0.020 2 81 45 15 ASN N N 120.140 0.400 1 82 46 16 PRO HA H 4.103 0.020 1 83 46 16 PRO HB2 H 1.943 0.020 2 84 46 16 PRO HB3 H 2.185 0.020 2 85 46 16 PRO HD2 H 3.364 0.020 2 86 46 16 PRO HD3 H 3.487 0.020 2 87 46 16 PRO HG2 H 1.753 0.020 2 88 46 16 PRO HG3 H 1.847 0.020 2 89 47 17 CYS H H 8.576 0.020 1 90 47 17 CYS HA H 4.428 0.020 1 91 47 17 CYS HB2 H 3.115 0.020 2 92 47 17 CYS HB3 H 3.703 0.020 2 93 47 17 CYS N N 124.271 0.400 1 94 48 18 ALA H H 8.960 0.020 1 95 48 18 ALA HA H 4.157 0.020 1 96 48 18 ALA HB H 1.390 0.020 1 97 48 18 ALA N N 133.579 0.400 1 98 49 19 CYS H H 9.093 0.020 1 99 49 19 CYS HA H 4.413 0.020 1 100 49 19 CYS HB2 H 2.933 0.020 2 101 49 19 CYS HB3 H 3.330 0.020 2 102 49 19 CYS N N 119.595 0.400 1 103 50 20 GLY H H 7.744 0.020 1 104 50 20 GLY HA2 H 4.099 0.020 2 105 50 20 GLY HA3 H 3.748 0.020 2 106 50 20 GLY N N 110.042 0.400 1 107 51 21 ARG H H 8.368 0.020 1 108 51 21 ARG HA H 4.072 0.020 1 109 51 21 ARG HB2 H 1.463 0.020 2 110 51 21 ARG HB3 H 1.284 0.020 2 111 51 21 ARG HD2 H 2.557 0.020 1 112 51 21 ARG HD3 H 2.557 0.020 1 113 51 21 ARG HG2 H 1.142 0.020 1 114 51 21 ARG HG3 H 1.142 0.020 1 115 51 21 ARG N N 123.936 0.400 1 116 52 22 GLU H H 8.479 0.020 1 117 52 22 GLU HA H 4.270 0.020 1 118 52 22 GLU HB2 H 1.804 0.020 2 119 52 22 GLU HB3 H 1.983 0.020 2 120 52 22 GLU HG2 H 2.130 0.020 2 121 52 22 GLU HG3 H 2.184 0.020 2 122 52 22 GLU N N 125.329 0.400 1 123 53 23 GLY H H 8.279 0.020 1 124 53 23 GLY HA2 H 4.082 0.020 2 125 53 23 GLY HA3 H 3.834 0.020 2 126 53 23 GLY N N 109.702 0.400 1 127 54 24 THR H H 8.436 0.020 1 128 54 24 THR HA H 4.500 0.020 1 129 54 24 THR HB H 3.884 0.020 1 130 54 24 THR HG2 H 1.115 0.020 1 131 54 24 THR N N 118.091 0.400 1 132 55 25 PRO HA H 3.884 0.020 1 133 55 25 PRO HB2 H 2.031 0.020 2 134 55 25 PRO HB3 H 2.297 0.020 2 135 55 25 PRO HD2 H 3.567 0.020 1 136 55 25 PRO HD3 H 3.567 0.020 1 137 55 25 PRO HG2 H 1.791 0.020 1 138 55 25 PRO HG3 H 1.791 0.020 1 139 56 26 SER H H 8.916 0.020 1 140 56 26 SER HA H 4.182 0.020 1 141 56 26 SER HB2 H 3.777 0.020 1 142 56 26 SER HB3 H 3.777 0.020 1 143 56 26 SER N N 119.151 0.400 1 144 57 27 GLY H H 8.936 0.020 1 145 57 27 GLY HA2 H 3.705 0.020 2 146 57 27 GLY HA3 H 3.875 0.020 2 147 57 27 GLY N N 111.837 0.400 1 148 58 28 ARG H H 7.970 0.020 1 149 58 28 ARG HA H 4.024 0.020 1 150 58 28 ARG HB2 H 1.551 0.020 2 151 58 28 ARG HB3 H 1.692 0.020 2 152 58 28 ARG HD2 H 3.008 0.020 1 153 58 28 ARG HD3 H 3.008 0.020 1 154 58 28 ARG HG2 H 1.439 0.020 1 155 58 28 ARG HG3 H 1.439 0.020 1 156 58 28 ARG N N 120.058 0.400 1 157 59 29 ALA H H 8.507 0.020 1 158 59 29 ALA HA H 4.073 0.020 1 159 59 29 ALA HB H 1.289 0.020 1 160 59 29 ALA N N 125.094 0.400 1 161 60 30 ASN H H 8.497 0.020 1 162 60 30 ASN HA H 4.372 0.020 1 163 60 30 ASN HB2 H 2.792 0.020 2 164 60 30 ASN HB3 H 2.927 0.020 2 165 60 30 ASN HD21 H 7.494 0.020 2 166 60 30 ASN HD22 H 6.806 0.020 2 167 60 30 ASN N N 113.096 0.400 1 168 61 31 ARG H H 7.205 0.020 1 169 61 31 ARG HA H 4.885 0.020 1 170 61 31 ARG HB2 H 1.623 0.020 2 171 61 31 ARG HB3 H 1.859 0.020 2 172 61 31 ARG HD2 H 3.160 0.020 1 173 61 31 ARG HD3 H 3.160 0.020 1 174 61 31 ARG HG2 H 1.283 0.020 1 175 61 31 ARG HG3 H 1.283 0.020 1 176 61 31 ARG N N 116.323 0.400 1 177 62 32 ARG H H 8.215 0.020 1 178 62 32 ARG HA H 3.983 0.020 1 179 62 32 ARG HB2 H 1.694 0.020 2 180 62 32 ARG HB3 H 1.756 0.020 2 181 62 32 ARG HD2 H 3.131 0.020 1 182 62 32 ARG HD3 H 3.131 0.020 1 183 62 32 ARG HG2 H 3.510 0.020 1 184 62 32 ARG HG3 H 3.510 0.020 1 185 62 32 ARG N N 121.556 0.400 1 186 63 33 ALA H H 8.569 0.020 1 187 63 33 ALA HA H 3.979 0.020 1 188 63 33 ALA HB H 1.306 0.020 1 189 63 33 ALA N N 125.837 0.400 1 190 64 34 ASN H H 7.992 0.020 1 191 64 34 ASN HA H 4.455 0.020 1 192 64 34 ASN HB2 H 2.715 0.020 2 193 64 34 ASN HB3 H 2.990 0.020 2 194 64 34 ASN HD21 H 7.525 0.020 2 195 64 34 ASN HD22 H 6.739 0.020 2 196 64 34 ASN N N 112.193 0.400 1 197 65 35 CYS H H 7.716 0.020 1 198 65 35 CYS HA H 4.579 0.020 1 199 65 35 CYS HB2 H 2.898 0.020 2 200 65 35 CYS HB3 H 3.009 0.020 2 201 65 35 CYS N N 122.640 0.400 1 202 66 36 SER H H 9.392 0.020 1 203 66 36 SER HA H 4.764 0.020 1 204 66 36 SER HB2 H 3.500 0.020 2 205 66 36 SER HB3 H 4.123 0.020 2 206 66 36 SER N N 129.091 0.400 1 207 67 37 CYS H H 9.652 0.020 1 208 67 37 CYS HA H 3.926 0.020 1 209 67 37 CYS HB2 H 2.778 0.020 2 210 67 37 CYS HB3 H 2.909 0.020 2 211 67 37 CYS N N 125.082 0.400 1 212 68 38 GLY H H 9.023 0.020 1 213 68 38 GLY HA2 H 3.754 0.020 2 214 68 38 GLY HA3 H 4.221 0.020 2 215 68 38 GLY N N 109.840 0.400 1 216 69 39 ALA H H 8.537 0.020 1 217 69 39 ALA HA H 3.726 0.020 1 218 69 39 ALA HB H 1.295 0.020 1 219 69 39 ALA N N 121.278 0.400 1 220 70 40 ALA H H 8.170 0.020 1 221 70 40 ALA HA H 4.189 0.020 1 222 70 40 ALA HB H 1.229 0.020 1 223 70 40 ALA N N 117.964 0.400 1 224 71 41 CYS H H 6.933 0.020 1 225 71 41 CYS HA H 3.880 0.020 1 226 71 41 CYS HB2 H 2.741 0.020 1 227 71 41 CYS HB3 H 2.741 0.020 1 228 71 41 CYS N N 121.577 0.400 1 229 72 42 ASN H H 8.623 0.020 1 230 72 42 ASN HA H 4.885 0.020 1 231 72 42 ASN HB2 H 2.690 0.020 1 232 72 42 ASN HB3 H 2.690 0.020 1 233 72 42 ASN HD21 H 7.394 0.020 2 234 72 42 ASN HD22 H 6.686 0.020 2 235 72 42 ASN N N 128.800 0.400 1 236 73 43 CYS H H 8.668 0.020 1 237 73 43 CYS HA H 4.035 0.020 1 238 73 43 CYS HB2 H 2.730 0.020 2 239 73 43 CYS HB3 H 2.855 0.020 2 240 73 43 CYS N N 126.110 0.400 1 241 74 44 ALA H H 9.196 0.020 1 242 74 44 ALA HA H 4.099 0.020 1 243 74 44 ALA HB H 1.409 0.020 1 244 74 44 ALA N N 133.819 0.400 1 245 75 45 SER H H 8.371 0.020 1 246 75 45 SER HA H 4.314 0.020 1 247 75 45 SER HB2 H 3.818 0.020 1 248 75 45 SER HB3 H 3.818 0.020 1 249 75 45 SER N N 116.040 0.400 1 250 76 46 CYS H H 8.221 0.020 1 251 76 46 CYS HA H 4.135 0.020 1 252 76 46 CYS HB2 H 2.663 0.020 2 253 76 46 CYS HB3 H 3.768 0.020 2 254 76 46 CYS N N 122.567 0.400 1 255 77 47 GLY H H 7.514 0.020 1 256 77 47 GLY HA2 H 3.727 0.020 2 257 77 47 GLY HA3 H 4.206 0.020 2 258 77 47 GLY N N 105.830 0.400 1 259 78 48 SER H H 7.451 0.020 1 260 78 48 SER HA H 4.322 0.020 1 261 78 48 SER HB2 H 3.621 0.020 2 262 78 48 SER HB3 H 3.705 0.020 2 263 78 48 SER N N 114.464 0.400 1 264 79 49 ALA H H 8.245 0.020 1 265 79 49 ALA HA H 4.197 0.020 1 266 79 49 ALA HB H 1.244 0.020 1 267 79 49 ALA N N 126.080 0.400 1 268 80 50 THR H H 7.999 0.020 1 269 80 50 THR HA H 4.208 0.020 1 270 80 50 THR HB H 4.050 0.020 1 271 80 50 THR HG2 H 1.090 0.020 1 272 80 50 THR N N 113.328 0.400 1 273 81 51 ALA H H 8.246 0.020 1 274 81 51 ALA HA H 4.507 0.020 1 275 81 51 ALA HB H 1.275 0.020 1 276 81 51 ALA N N 128.270 0.400 1 277 82 52 PRO HA H 4.327 0.020 1 278 82 52 PRO HB2 H 1.941 0.020 1 279 82 52 PRO HB3 H 1.941 0.020 1 280 82 52 PRO HD2 H 2.181 0.020 1 281 82 52 PRO HD3 H 2.181 0.020 1 282 82 52 PRO HG2 H 3.576 0.020 2 283 82 52 PRO HG3 H 3.695 0.020 2 284 83 53 GLY H H 7.878 0.020 1 285 83 53 GLY HA2 H 3.647 0.020 1 286 83 53 GLY HA3 H 3.647 0.020 1 287 83 53 GLY N N 115.314 0.400 1 stop_ save_