data_5147 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the Cyanobacterial Metallothionein SmtA ; _BMRB_accession_number 5147 _BMRB_flat_file_name bmr5147.str _Entry_type original _Submission_date 2001-09-10 _Accession_date 2001-09-10 _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 Sadler P. J. . 2 Robinson N. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 250 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-09-19 original author . stop_ _Original_release_date 2001-09-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Novel Metallothionein Containing a Zinc Finger within a Four-metal Cluster Protects a Bacterium from Zinc Toxicity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11493688 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blindauer C. A. . 2 Harrison M. D. . 3 Parkinson J. A. . 4 Robinson A. K. . 5 Cavet J. S. . 6 Robinson N. J. . 7 Sadler P. J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 98 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9593 _Page_last 9598 _Year 2001 _Details . loop_ _Keyword 'zinc finger' 'zinc cluster' metallothionein stop_ save_ ################################## # Molecular system description # ################################## save_system_SmtA _Saveframe_category molecular_system _Mol_system_name metallothionein _Abbreviation_common SmtA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Metallothionein $SmtA 'ZINC ION, I' $ZN 'ZINC ION, II' $ZN 'ZINC ION, III' $ZN 'ZINC ION, IV' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'metal detoxification' 'metal regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SmtA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SmtA _Abbreviation_common SmtA _Molecular_mass 6510 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; TSTTLVKCACEPCLCNVDPS KAIDRNGLYYCSEACADGHT GGSKGCGHTGCNCHG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 THR 2 3 SER 3 4 THR 4 5 THR 5 6 LEU 6 7 VAL 7 8 LYS 8 9 CYS 9 10 ALA 10 11 CYS 11 12 GLU 12 13 PRO 13 14 CYS 14 15 LEU 15 16 CYS 16 17 ASN 17 18 VAL 18 19 ASP 19 20 PRO 20 21 SER 21 22 LYS 22 23 ALA 23 24 ILE 24 25 ASP 25 26 ARG 26 27 ASN 27 28 GLY 28 29 LEU 29 30 TYR 30 31 TYR 31 32 CYS 32 33 SER 33 34 GLU 34 35 ALA 35 36 CYS 36 37 ALA 37 38 ASP 38 39 GLY 39 40 HIS 40 41 THR 41 42 GLY 42 43 GLY 43 44 SER 44 45 LYS 45 46 GLY 46 47 CYS 47 48 GLY 48 49 HIS 49 50 THR 50 51 GLY 51 52 CYS 52 53 ASN 53 54 CYS 54 55 HIS 55 56 GLY 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 SWISS-PROT P08002 'Metallothionein (MT)' 96.36 53 98.11 98.11 3.53e-21 SWISS-PROT P30331 'Metallothionein (MT)' 100.00 56 100.00 100.00 2.88e-23 REF YP_170973 'SmtA metallothionein [Synechococcus elongatus PCC 6301]' 100.00 56 98.18 98.18 9.12e-23 REF YP_400307 'SmtA metallothionein [Synechococcus elongatus PCC 7942]' 100.00 56 100.00 100.00 2.88e-23 GenBank ABD39379 'metallothionein [Synechococcus sp. IU 625]' 100.00 56 100.00 100.00 2.88e-23 PRF 1708292A metallothionein 87.27 48 100.00 100.00 2.84e-19 EMBL CAA45873 'SmtA metallothionein [Synechococcus elongatus PCC 7942]' 100.00 56 100.00 100.00 2.88e-23 GenBank ABB57320 'SmtA metallothionein [Synechococcus elongatus PCC 7942]' 100.00 56 100.00 100.00 2.88e-23 PDB 1JJD 'Nmr Structure Of The Cyanobacterial Metallothionein Smta' 100.00 55 100.00 100.00 3.32e-23 DBJ BAD78453 'SmtA metallothionein [Synechococcus elongatus PCC 6301]' 100.00 56 98.18 98.18 9.12e-23 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 Mon Jun 13 14:00:03 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 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 _Strain $SmtA 'Synechococcus sp.' 1131 Bacteria . Synechococcus sp. 'PCC 7942' 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 $SmtA 'recombinant technology' 'E. coli' . . . . 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 $SmtA 3 mM . $ZN 12 mM . '[D-11]TRIS/HCl buffer' 50 mM . NaCl 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SmtA 0.4 mM [U-15N] $ZN 1.6 mM . '[D-11]TRIS/HCl buffer' 50 mM . NaCl 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details Varian save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task processing stop_ _Details Bruker save_ save_Sybyl _Saveframe_category software _Name Sybyl _Version 6.3 loop_ _Task 'data analysis' stop_ _Details 'Tripos inc.' save_ save_DIANA _Saveframe_category software _Name DIANA _Version 2.2.1 loop_ _Task 'structure solution' stop_ _Details 'Wuethrich et al' save_ save_SYBYL2 _Saveframe_category software _Name SYBYL _Version 6.3 loop_ _Task refinement stop_ _Details 'Tripos, Inc.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 360 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_[1H,111Cd]_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H,111Cd] HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H,111Cd] HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 na temperature 308 0.2 K 'ionic strength' 50 . mM pressure 1 . atm 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 protons ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 protons ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' HNHA '2D [1H,111Cd] HSQC' stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 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 . 4 THR H H 8.10 0.02 1 2 . 4 THR HA H 4.25 0.02 1 3 . 4 THR HB H 4.06 0.02 1 4 . 4 THR HG2 H 1.12 0.02 1 5 . 5 LEU H H 7.86 0.02 1 6 . 5 LEU HA H 4.68 0.02 1 7 . 5 LEU HB2 H 1.11 0.02 1 8 . 5 LEU HB3 H 1.11 0.02 1 9 . 5 LEU HG H 1.54 0.02 1 10 . 5 LEU HD1 H 0.76 0.02 2 11 . 5 LEU HD2 H 0.63 0.02 2 12 . 6 VAL H H 8.74 0.02 1 13 . 6 VAL HA H 4.50 0.02 1 14 . 6 VAL HB H 2.05 0.02 1 15 . 6 VAL HG1 H 0.82 0.02 2 16 . 6 VAL HG2 H 0.74 0.02 2 17 . 6 VAL N N 116.84 0.05 1 18 . 7 LYS H H 8.35 0.02 1 19 . 7 LYS HA H 4.43 0.02 1 20 . 7 LYS HB2 H 2.00 0.02 2 21 . 7 LYS HB3 H 1.82 0.02 2 22 . 7 LYS HG2 H 1.51 0.02 2 23 . 7 LYS HG3 H 1.38 0.02 2 24 . 7 LYS HD2 H 1.71 0.02 1 25 . 7 LYS HD3 H 1.71 0.02 1 26 . 7 LYS N N 125.75 0.05 1 27 . 8 CYS H H 8.93 0.02 1 28 . 8 CYS HA H 3.96 0.02 1 29 . 8 CYS HB2 H 2.97 0.02 2 30 . 8 CYS HB3 H 2.92 0.02 2 31 . 8 CYS N N 127.73 0.05 1 32 . 9 ALA H H 8.01 0.02 1 33 . 9 ALA HA H 4.07 0.02 1 34 . 9 ALA HB H 0.98 0.02 1 35 . 9 ALA N N 128.57 0.05 1 36 . 10 CYS H H 7.95 0.02 1 37 . 10 CYS HA H 4.63 0.02 1 38 . 10 CYS HB2 H 3.69 0.02 2 39 . 10 CYS HB3 H 3.05 0.02 2 40 . 10 CYS N N 125.04 0.05 1 41 . 11 GLU H H 9.29 0.02 1 42 . 11 GLU HA H 4.12 0.02 1 43 . 11 GLU HB2 H 2.18 0.02 2 44 . 11 GLU HB3 H 2.27 0.02 2 45 . 11 GLU HG2 H 2.38 0.02 1 46 . 11 GLU HG3 H 2.38 0.02 1 47 . 11 GLU N N 133.95 0.05 1 48 . 12 PRO HA H 4.48 0.02 1 49 . 12 PRO HB2 H 2.19 0.02 2 50 . 12 PRO HB3 H 1.65 0.02 2 51 . 12 PRO HG2 H 1.43 0.02 2 52 . 12 PRO HG3 H 1.32 0.02 2 53 . 12 PRO HD2 H 3.64 0.02 1 54 . 12 PRO HD3 H 3.64 0.02 1 55 . 13 CYS H H 8.07 0.02 1 56 . 13 CYS HA H 4.16 0.02 1 57 . 13 CYS HB2 H 3.50 0.02 2 58 . 13 CYS HB3 H 3.32 0.02 2 59 . 13 CYS N N 121.79 0.05 1 60 . 14 LEU H H 8.51 0.02 1 61 . 14 LEU HA H 4.42 0.02 1 62 . 14 LEU HB2 H 1.76 0.02 1 63 . 14 LEU HB3 H 1.76 0.02 1 64 . 14 LEU HG H 1.98 0.02 1 65 . 14 LEU HD1 H 0.99 0.02 2 66 . 14 LEU HD2 H 0.89 0.02 2 67 . 14 LEU N N 130.27 0.05 1 68 . 15 CYS H H 8.16 0.02 1 69 . 15 CYS HA H 3.81 0.02 1 70 . 15 CYS HB2 H 2.86 0.02 2 71 . 15 CYS HB3 H 2.79 0.02 2 72 . 15 CYS N N 121.93 0.05 1 73 . 16 ASN H H 8.49 0.02 1 74 . 16 ASN HA H 5.32 0.02 1 75 . 16 ASN HB2 H 2.55 0.02 2 76 . 16 ASN HB3 H 2.26 0.02 2 77 . 16 ASN HD21 H 7.22 0.02 2 78 . 16 ASN HD22 H 6.68 0.02 2 79 . 16 ASN N N 120.52 0.05 1 80 . 17 VAL H H 9.64 0.02 1 81 . 17 VAL HA H 4.52 0.02 1 82 . 17 VAL HB H 1.84 0.02 1 83 . 17 VAL HG1 H 0.54 0.02 2 84 . 17 VAL HG2 H 0.42 0.02 2 85 . 17 VAL N N 115.99 0.05 1 86 . 18 ASP H H 8.50 0.02 1 87 . 18 ASP HA H 4.93 0.02 1 88 . 18 ASP HB2 H 2.73 0.02 2 89 . 18 ASP HB3 H 2.40 0.02 2 90 . 18 ASP N N 123.63 0.05 1 91 . 19 PRO HA H 3.98 0.02 1 92 . 19 PRO HB2 H 1.84 0.02 1 93 . 19 PRO HB3 H 1.84 0.02 1 94 . 19 PRO HG2 H 1.40 0.02 2 95 . 19 PRO HG3 H 1.10 0.02 2 96 . 19 PRO HD2 H 3.24 0.02 1 97 . 19 PRO HD3 H 3.24 0.02 1 98 . 20 SER H H 8.26 0.02 1 99 . 20 SER HA H 4.23 0.02 1 100 . 20 SER HB2 H 3.89 0.02 2 101 . 20 SER HB3 H 3.83 0.02 2 102 . 20 SER N N 111.75 0.05 1 103 . 21 LYS H H 7.81 0.02 1 104 . 21 LYS HA H 4.59 0.02 1 105 . 21 LYS HB2 H 1.98 0.02 2 106 . 21 LYS HB3 H 1.60 0.02 2 107 . 21 LYS HG2 H 1.35 0.02 2 108 . 21 LYS HG3 H 1.28 0.02 2 109 . 21 LYS HD2 H 1.68 0.02 1 110 . 21 LYS HD3 H 1.68 0.02 1 111 . 21 LYS HE2 H 2.97 0.02 1 112 . 21 LYS HE3 H 2.97 0.02 1 113 . 21 LYS N N 120.37 0.05 1 114 . 22 ALA H H 7.44 0.02 1 115 . 22 ALA HA H 4.56 0.02 1 116 . 22 ALA HB H 1.35 0.02 1 117 . 22 ALA N N 122.78 0.05 1 118 . 23 ILE H H 7.72 0.02 1 119 . 23 ILE HA H 4.03 0.02 1 120 . 23 ILE HB H 1.66 0.02 1 121 . 23 ILE HG12 H 1.15 0.02 1 122 . 23 ILE HG13 H 1.15 0.02 1 123 . 23 ILE HG2 H 0.78 0.02 1 124 . 23 ILE HD1 H 0.69 0.02 1 125 . 23 ILE N N 120.09 0.05 1 126 . 24 ASP H H 8.46 0.02 1 127 . 24 ASP HA H 5.27 0.02 1 128 . 24 ASP HB2 H 2.74 0.02 2 129 . 24 ASP HB3 H 2.48 0.02 2 130 . 24 ASP N N 128.01 0.05 1 131 . 25 ARG H H 8.94 0.02 1 132 . 25 ARG HA H 4.57 0.02 1 133 . 25 ARG HB2 H 1.79 0.02 1 134 . 25 ARG HB3 H 1.79 0.02 1 135 . 25 ARG HG2 H 1.56 0.02 2 136 . 25 ARG HG3 H 1.49 0.02 2 137 . 25 ARG HD2 H 3.22 0.02 2 138 . 25 ARG HD3 H 3.04 0.02 2 139 . 25 ARG N N 124.76 0.05 1 140 . 26 ASN H H 9.22 0.02 1 141 . 26 ASN HA H 4.32 0.02 1 142 . 26 ASN HB2 H 3.07 0.02 2 143 . 26 ASN HB3 H 2.80 0.02 2 144 . 26 ASN HD21 H 7.58 0.02 2 145 . 26 ASN HD22 H 6.87 0.02 2 146 . 27 GLY H H 8.91 0.02 1 147 . 27 GLY HA2 H 3.95 0.02 2 148 . 27 GLY HA3 H 3.41 0.02 2 149 . 27 GLY N N 105.81 0.05 1 150 . 28 LEU H H 7.29 0.02 1 151 . 28 LEU HA H 4.18 0.02 1 152 . 28 LEU HB2 H 1.76 0.02 1 153 . 28 LEU HB3 H 1.76 0.02 1 154 . 28 LEU HG H 1.49 0.02 1 155 . 28 LEU HD1 H 0.91 0.02 2 156 . 28 LEU HD2 H 0.84 0.02 2 157 . 28 LEU N N 120.94 0.05 1 158 . 29 TYR H H 7.45 0.02 1 159 . 29 TYR HA H 5.37 0.02 1 160 . 29 TYR HB2 H 2.45 0.02 1 161 . 29 TYR HB3 H 2.45 0.02 1 162 . 29 TYR HD1 H 6.87 0.02 1 163 . 29 TYR HD2 H 6.87 0.02 1 164 . 29 TYR HE1 H 6.74 0.02 1 165 . 29 TYR HE2 H 6.74 0.02 1 166 . 29 TYR N N 116.27 0.05 1 167 . 30 TYR H H 9.20 0.02 1 168 . 30 TYR HA H 5.84 0.02 1 169 . 30 TYR HB2 H 2.97 0.02 2 170 . 30 TYR HB3 H 2.59 0.02 2 171 . 30 TYR HD1 H 6.79 0.02 3 172 . 30 TYR HD2 H 6.89 0.02 3 173 . 30 TYR HE1 H 6.49 0.02 1 174 . 30 TYR HE2 H 6.49 0.02 1 175 . 30 TYR N N 116.84 0.05 1 176 . 31 CYS H H 10.09 0.02 1 177 . 31 CYS HA H 4.68 0.02 1 178 . 31 CYS HB2 H 3.57 0.02 2 179 . 31 CYS HB3 H 2.72 0.02 2 180 . 31 CYS N N 119.81 0.05 1 181 . 32 SER H H 7.42 0.02 1 182 . 32 SER HA H 4.80 0.02 1 183 . 32 SER HB2 H 4.39 0.02 2 184 . 32 SER HB3 H 4.18 0.02 2 185 . 32 SER N N 111.75 0.05 1 186 . 33 GLU H H 9.41 0.02 1 187 . 33 GLU HA H 3.78 0.02 1 188 . 33 GLU HB2 H 1.97 0.02 2 189 . 33 GLU HB3 H 1.91 0.02 2 190 . 33 GLU HG2 H 2.26 0.02 1 191 . 33 GLU HG3 H 2.26 0.02 1 192 . 34 ALA H H 8.13 0.02 1 193 . 34 ALA HA H 3.87 0.02 1 194 . 34 ALA HB H 1.14 0.02 1 195 . 34 ALA N N 120.23 0.05 1 196 . 35 CYS H H 7.24 0.02 1 197 . 35 CYS HA H 3.71 0.02 1 198 . 35 CYS HB2 H 3.36 0.02 2 199 . 35 CYS HB3 H 2.89 0.02 2 200 . 35 CYS N N 112.46 0.05 1 201 . 36 ALA H H 7.52 0.02 1 202 . 36 ALA HA H 1.73 0.02 1 203 . 36 ALA HB H 0.84 0.02 1 204 . 36 ALA N N 123.48 0.05 1 205 . 37 ASP H H 7.83 0.02 1 206 . 37 ASP HA H 4.46 0.02 1 207 . 37 ASP HB2 H 2.63 0.02 1 208 . 37 ASP HB3 H 2.63 0.02 1 209 . 37 ASP N N 114.58 0.05 1 210 . 38 GLY H H 7.43 0.02 1 211 . 38 GLY HA2 H 4.03 0.02 2 212 . 38 GLY HA3 H 3.94 0.02 2 213 . 38 GLY N N 107.79 0.05 1 214 . 39 HIS H H 8.59 0.02 1 215 . 39 HIS HA H 3.82 0.02 1 216 . 39 HIS HB2 H 3.48 0.02 2 217 . 39 HIS HB3 H 3.11 0.02 2 218 . 39 HIS HD2 H 6.69 0.02 1 219 . 39 HIS HE1 H 7.78 0.02 1 220 . 39 HIS N N 113.02 0.05 1 221 . 40 THR H H 7.39 0.02 1 222 . 40 THR HA H 4.15 0.02 1 223 . 40 THR HB H 4.08 0.02 1 224 . 40 THR HG2 H 1.25 0.02 1 225 . 40 THR N N 112.74 0.05 1 226 . 42 GLY H H 8.38 0.02 1 227 . 42 GLY HA2 H 4.11 0.02 2 228 . 42 GLY HA3 H 3.97 0.02 2 229 . 42 GLY N N 107.93 0.05 1 230 . 43 SER H H 7.20 0.02 1 231 . 43 SER HA H 4.33 0.02 1 232 . 43 SER HB2 H 4.01 0.02 2 233 . 43 SER HB3 H 3.97 0.02 2 234 . 43 SER N N 114.86 0.05 1 235 . 44 LYS H H 8.41 0.02 1 236 . 44 LYS HA H 4.77 0.02 1 237 . 44 LYS HB2 H 1.74 0.02 2 238 . 44 LYS HB3 H 1.68 0.02 2 239 . 44 LYS HG2 H 1.44 0.02 2 240 . 44 LYS HG3 H 1.30 0.02 2 241 . 44 LYS HD2 H 1.62 0.02 1 242 . 44 LYS HD3 H 1.62 0.02 1 243 . 44 LYS HE2 H 2.92 0.02 1 244 . 44 LYS HE3 H 2.92 0.02 1 245 . 45 GLY H H 9.02 0.02 1 246 . 45 GLY HA2 H 4.54 0.02 2 247 . 45 GLY HA3 H 3.87 0.02 2 248 . 45 GLY N N 110.05 0.05 1 249 . 46 CYS H H 8.61 0.02 1 250 . 46 CYS HA H 4.91 0.02 1 251 . 46 CYS HB2 H 3.55 0.02 2 252 . 46 CYS HB3 H 2.83 0.02 2 253 . 46 CYS N N 111.75 0.05 1 254 . 47 GLY H H 8.36 0.02 1 255 . 47 GLY HA2 H 3.82 0.02 2 256 . 47 GLY HA3 H 3.63 0.02 2 257 . 47 GLY N N 110.20 0.05 1 258 . 48 HIS H H 6.91 0.02 1 259 . 48 HIS HA H 5.17 0.02 1 260 . 48 HIS HB2 H 3.21 0.02 2 261 . 48 HIS HB3 H 2.80 0.02 2 262 . 48 HIS HD2 H 7.27 0.02 1 263 . 48 HIS HE1 H 8.10 0.02 1 264 . 48 HIS N N 117.12 0.05 1 265 . 51 CYS H H 7.54 0.02 1 266 . 51 CYS HA H 4.60 0.02 1 267 . 51 CYS HB2 H 3.28 0.02 2 268 . 51 CYS HB3 H 2.83 0.02 2 269 . 51 CYS N N 119.95 0.05 1 270 . 52 ASN H H 8.62 0.02 1 271 . 52 ASN HA H 5.17 0.02 1 272 . 52 ASN HB2 H 2.92 0.02 2 273 . 52 ASN HB3 H 2.60 0.02 2 274 . 52 ASN HD21 H 7.50 0.02 1 275 . 52 ASN HD22 H 6.77 0.02 1 276 . 53 CYS H H 8.14 0.02 1 277 . 53 CYS HA H 3.98 0.02 1 278 . 53 CYS HB2 H 3.12 0.02 2 279 . 53 CYS HB3 H 2.87 0.02 2 280 . 53 CYS N N 117.41 0.05 1 281 . 54 HIS H H 6.02 0.02 1 282 . 54 HIS HA H 3.79 0.02 1 283 . 54 HIS HB2 H 3.20 0.02 2 284 . 54 HIS HB3 H 3.10 0.02 2 285 . 54 HIS HD2 H 7.28 0.02 1 286 . 54 HIS HE1 H 8.31 0.02 1 287 . 54 HIS N N 109.77 0.05 1 288 . 55 GLY H H 8.54 0.02 1 289 . 55 GLY HA2 H 4.22 0.02 2 290 . 55 GLY HA3 H 3.69 0.02 2 291 . 55 GLY N N 113.45 0.05 1 stop_ save_