data_11022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignment for big defensin ; _BMRB_accession_number 11022 _BMRB_flat_file_name bmr11022.str _Entry_type new _Submission_date 2007-12-26 _Accession_date 2007-12-27 _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 Kouno Takahide . . 2 Fujitani Naoki . . 3 Osaki Tsukasa . . 4 Kawabata Shun-ichiro . . 5 Nishimura Shin-ichiro . . 6 Mizuguchi Mineyuki . . 7 Aizawa Tomoyasu . . 8 Demura Makoto . . 9 Nitta Katsutoshi . . 10 Kawano Keiichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 425 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-11 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A novel beta-defensin structure: a potential strategy of big defensin for overcoming resistance by Gram-positive bacteria.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18785751 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kouno Takahide . . 2 Fujitani Naoki . . 3 Mizuguchi Mineyuki . . 4 Osaki Tsukasa . . 5 Nishimura Shin-ichiro . . 5 Kawabata Shun-ichiro . . 7 Aizawa Tomoyasu . . 8 Demura Makoto . . 9 Nitta Katsutoshi . . 10 Kawano Keiichi . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10611 _Page_last 10619 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'big defensin monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'antimicrobial protein' $big_defensin 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_big_defensin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'antimicrobial protein' _Molecular_mass 8649.946 _Mol_thiol_state 'all disulfide bound' _Details 'Disulfide pairings are Cys-45/Cys-75, Cys-52/Cys-70, and Cys-56/Cys-76' ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; NPLIPAIYIGATVGPSVWAY LVALVGAAAVTAANIRRASS DNHSCAGNRGWCRSKCFRHE YVDTYYSAVCGRYFCCRSR ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 PRO 3 LEU 4 ILE 5 PRO 6 ALA 7 ILE 8 TYR 9 ILE 10 GLY 11 ALA 12 THR 13 VAL 14 GLY 15 PRO 16 SER 17 VAL 18 TRP 19 ALA 20 TYR 21 LEU 22 VAL 23 ALA 24 LEU 25 VAL 26 GLY 27 ALA 28 ALA 29 ALA 30 VAL 31 THR 32 ALA 33 ALA 34 ASN 35 ILE 36 ARG 37 ARG 38 ALA 39 SER 40 SER 41 ASP 42 ASN 43 HIS 44 SER 45 CYS 46 ALA 47 GLY 48 ASN 49 ARG 50 GLY 51 TRP 52 CYS 53 ARG 54 SER 55 LYS 56 CYS 57 PHE 58 ARG 59 HIS 60 GLU 61 TYR 62 VAL 63 ASP 64 THR 65 TYR 66 TYR 67 SER 68 ALA 69 VAL 70 CYS 71 GLY 72 ARG 73 TYR 74 PHE 75 CYS 76 CYS 77 ARG 78 SER 79 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2RNG "Solution Structure Of Big Defensin" 100.00 79 100.00 100.00 7.26e-49 GB AAB36095 "defensin, tachyplesin=anti-LPS factor [Tachypleus tridentatus, hemolymph plasma, hemocytes, Peptide, 79 aa]" 100.00 79 100.00 100.00 7.26e-49 PRF 2108380A "big defensin" 100.00 79 100.00 100.00 7.26e-49 PRF 2112271A "big defensin" 100.00 79 100.00 100.00 7.26e-49 SP P80957 "RecName: Full=Big defensin; Flags: Precursor [Tachypleus tridentatus]" 100.00 117 100.00 100.00 4.48e-50 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single desulfide 'antimicrobial protein' 45 CYS SG ? 75 CYS SG single desulfide 'antimicrobial protein' 52 CYS SG ? 70 CYS SG single desulfide 'antimicrobial protein' 56 CYS SG ? 76 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'antimicrobial protein' 45 CYS HG 'antimicrobial protein' 52 CYS HG 'antimicrobial protein' 56 CYS HG 'antimicrobial protein' 70 CYS HG 'antimicrobial protein' 75 CYS HG 'antimicrobial protein' 76 CYS HG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $big_defensin 'Tachypleus tridentatus' 6853 Eukaryota Metazoa Tachypleus tridentatus 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 $big_defensin 'purified from the natural source' . . . . . 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 $big_defensin 0.12 mM 'natural abundance' 'acetic acid' 50 mM '[U-100% 2H]' 'sodium chloride' 20 mM 'natural abundance' DSS 0.05 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $big_defensin 0.12 mM 'natural abundance' 'acetic acid' 50 mM '[U-100% 2H]' 'sodium chloride' 20 mM 'natural abundance' DSS 0.05 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 temperature 298 . K pH 3.5 . pH pressure 1 . atm 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'antimicrobial protein' _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 2 2 PRO HA H 4.50 0.02 1 2 2 2 PRO HB2 H 1.81 0.02 1 3 2 2 PRO HB3 H 2.30 0.02 1 4 2 2 PRO HG2 H 2.02 0.02 1 5 2 2 PRO HG3 H 2.02 0.02 1 6 2 2 PRO HD2 H 3.61 0.02 1 7 2 2 PRO HD3 H 3.74 0.02 1 8 3 3 LEU H H 8.16 0.02 1 9 3 3 LEU HA H 4.35 0.02 1 10 3 3 LEU HB2 H 1.48 0.02 1 11 3 3 LEU HB3 H 1.53 0.02 1 12 3 3 LEU HG H 1.63 0.02 1 13 3 3 LEU HD1 H 0.91 0.02 1 14 3 3 LEU HD2 H 0.86 0.02 1 15 4 4 ILE H H 8.16 0.02 1 16 4 4 ILE HA H 4.03 0.02 1 17 4 4 ILE HB H 1.67 0.02 1 18 4 4 ILE HG12 H 0.79 0.02 1 19 4 4 ILE HG13 H 0.79 0.02 1 20 4 4 ILE HG2 H 0.92 0.02 1 21 4 4 ILE HD1 H 0.64 0.02 1 22 5 5 PRO HA H 4.36 0.02 1 23 5 5 PRO HB2 H 2.03 0.02 1 24 5 5 PRO HB3 H 2.53 0.02 1 25 5 5 PRO HG2 H 2.13 0.02 1 26 5 5 PRO HG3 H 2.34 0.02 1 27 5 5 PRO HD2 H 3.50 0.02 1 28 5 5 PRO HD3 H 4.20 0.02 1 29 6 6 ALA H H 8.32 0.02 1 30 6 6 ALA HA H 4.00 0.02 1 31 6 6 ALA HB H 1.46 0.02 1 32 7 7 ILE H H 7.72 0.02 1 33 7 7 ILE HA H 3.88 0.02 1 34 7 7 ILE HB H 1.40 0.02 1 35 7 7 ILE HG12 H 0.66 0.02 1 36 7 7 ILE HG13 H 0.66 0.02 1 37 7 7 ILE HG2 H -0.03 0.02 1 38 7 7 ILE HD1 H 0.15 0.02 1 39 8 8 TYR H H 7.53 0.02 1 40 8 8 TYR HA H 4.23 0.02 1 41 8 8 TYR HB2 H 2.57 0.02 1 42 8 8 TYR HB3 H 3.11 0.02 1 43 8 8 TYR HD1 H 7.02 0.02 1 44 8 8 TYR HD2 H 7.02 0.02 1 45 8 8 TYR HE1 H 6.68 0.02 1 46 8 8 TYR HE2 H 6.68 0.02 1 47 9 9 ILE H H 7.35 0.02 1 48 9 9 ILE HA H 3.62 0.02 1 49 9 9 ILE HB H 2.02 0.02 1 50 9 9 ILE HG12 H 1.32 0.02 1 51 9 9 ILE HG13 H 1.73 0.02 1 52 9 9 ILE HG2 H 1.01 0.02 1 53 9 9 ILE HD1 H 0.93 0.02 1 54 10 10 GLY H H 8.20 0.02 1 55 10 10 GLY HA2 H 4.00 0.02 1 56 10 10 GLY HA3 H 4.13 0.02 1 57 11 11 ALA H H 8.13 0.02 1 58 11 11 ALA HA H 4.40 0.02 1 59 11 11 ALA HB H 1.55 0.02 1 60 12 12 THR H H 8.13 0.02 1 61 12 12 THR HA H 4.97 0.02 1 62 12 12 THR HB H 3.56 0.02 1 63 12 12 THR HG2 H 0.73 0.02 1 64 13 13 VAL H H 8.69 0.02 1 65 13 13 VAL HA H 4.69 0.02 1 66 13 13 VAL HB H 2.29 0.02 1 67 13 13 VAL HG1 H 1.05 0.02 1 68 13 13 VAL HG2 H 1.05 0.02 1 69 14 14 GLY H H 8.44 0.02 1 70 14 14 GLY HA2 H 4.36 0.02 1 71 14 14 GLY HA3 H 3.58 0.02 1 72 15 15 PRO HA H 4.12 0.02 1 73 15 15 PRO HB2 H 2.01 0.02 1 74 15 15 PRO HB3 H 2.38 0.02 1 75 15 15 PRO HG2 H 2.03 0.02 1 76 15 15 PRO HG3 H 1.91 0.02 1 77 15 15 PRO HD2 H 3.35 0.02 1 78 15 15 PRO HD3 H 3.55 0.02 1 79 16 16 SER H H 8.88 0.02 1 80 16 16 SER HA H 4.38 0.02 1 81 16 16 SER HB2 H 3.95 0.02 1 82 16 16 SER HB3 H 3.95 0.02 1 83 17 17 VAL H H 7.26 0.02 1 84 17 17 VAL HA H 3.94 0.02 1 85 17 17 VAL HB H 2.15 0.02 1 86 17 17 VAL HG1 H 1.08 0.02 1 87 17 17 VAL HG2 H 1.12 0.02 1 88 18 18 TRP H H 8.84 0.02 1 89 18 18 TRP HA H 3.81 0.02 1 90 18 18 TRP HB2 H 3.09 0.02 1 91 18 18 TRP HB3 H 3.29 0.02 1 92 18 18 TRP HD1 H 7.04 0.02 1 93 18 18 TRP HE1 H 10.18 0.02 1 94 18 18 TRP HZ2 H 7.32 0.02 1 95 19 19 ALA H H 7.94 0.02 1 96 19 19 ALA HA H 3.95 0.02 1 97 19 19 ALA HB H 1.57 0.02 1 98 20 20 TYR H H 7.50 0.02 1 99 20 20 TYR HA H 4.26 0.02 1 100 20 20 TYR HB2 H 3.27 0.02 1 101 20 20 TYR HB3 H 3.23 0.02 1 102 20 20 TYR HD1 H 6.99 0.02 1 103 20 20 TYR HD2 H 6.99 0.02 1 104 20 20 TYR HE1 H 6.67 0.02 1 105 20 20 TYR HE2 H 6.67 0.02 1 106 21 21 LEU H H 8.10 0.02 1 107 21 21 LEU HA H 3.38 0.02 1 108 21 21 LEU HB2 H 0.73 0.02 1 109 21 21 LEU HB3 H 1.53 0.02 1 110 21 21 LEU HG H 1.57 0.02 1 111 21 21 LEU HD1 H 0.45 0.02 1 112 21 21 LEU HD2 H 0.10 0.02 1 113 22 22 VAL H H 8.39 0.02 1 114 22 22 VAL HA H 2.82 0.02 1 115 22 22 VAL HB H 1.65 0.02 1 116 22 22 VAL HG1 H 0.66 0.02 1 117 22 22 VAL HG2 H 0.11 0.02 1 118 23 23 ALA H H 7.53 0.02 1 119 23 23 ALA HA H 3.98 0.02 1 120 23 23 ALA HB H 1.38 0.02 1 121 24 24 LEU H H 7.51 0.02 1 122 24 24 LEU HA H 3.98 0.02 1 123 24 24 LEU HB2 H 1.17 0.02 1 124 24 24 LEU HB3 H 1.54 0.02 1 125 24 24 LEU HG H 1.33 0.02 1 126 24 24 LEU HD1 H 0.76 0.02 1 127 24 24 LEU HD2 H 0.69 0.02 1 128 25 25 VAL H H 7.78 0.02 1 129 25 25 VAL HA H 4.55 0.02 1 130 25 25 VAL HB H 2.22 0.02 1 131 25 25 VAL HG1 H 0.73 0.02 1 132 25 25 VAL HG2 H 0.64 0.02 1 133 26 26 GLY H H 7.79 0.02 1 134 26 26 GLY HA2 H 3.89 0.02 1 135 26 26 GLY HA3 H 4.43 0.02 1 136 27 27 ALA H H 8.63 0.02 1 137 27 27 ALA HA H 3.70 0.02 1 138 27 27 ALA HB H 1.43 0.02 1 139 28 28 ALA H H 8.49 0.02 1 140 28 28 ALA HA H 4.07 0.02 1 141 28 28 ALA HB H 1.41 0.02 1 142 29 29 ALA H H 8.22 0.02 1 143 29 29 ALA HA H 4.10 0.02 1 144 29 29 ALA HB H 1.28 0.02 1 145 30 30 VAL H H 7.23 0.02 1 146 30 30 VAL HA H 3.28 0.02 1 147 30 30 VAL HB H 1.70 0.02 1 148 30 30 VAL HG1 H 0.12 0.02 1 149 30 30 VAL HG2 H 0.38 0.02 1 150 31 31 THR H H 8.10 0.02 1 151 31 31 THR HA H 4.15 0.02 1 152 31 31 THR HB H 4.27 0.02 1 153 31 31 THR HG2 H 1.36 0.02 1 154 32 32 ALA H H 8.15 0.02 1 155 32 32 ALA HA H 4.22 0.02 1 156 32 32 ALA HB H 1.49 0.02 1 157 33 33 ALA H H 7.24 0.02 1 158 33 33 ALA HA H 4.47 0.02 1 159 33 33 ALA HB H 1.52 0.02 1 160 34 34 ASN H H 8.24 0.02 1 161 34 34 ASN HA H 4.44 0.02 1 162 34 34 ASN HB2 H 3.12 0.02 1 163 34 34 ASN HB3 H 2.81 0.02 1 164 35 35 ILE H H 6.98 0.02 1 165 35 35 ILE HA H 4.66 0.02 1 166 35 35 ILE HB H 1.70 0.02 1 167 35 35 ILE HG12 H 1.59 0.02 1 168 35 35 ILE HG13 H 1.70 0.02 1 169 35 35 ILE HG2 H 0.98 0.02 1 170 35 35 ILE HD1 H 0.79 0.02 1 171 36 36 ARG H H 8.83 0.02 1 172 36 36 ARG HA H 4.64 0.02 1 173 36 36 ARG HB2 H 1.77 0.02 1 174 36 36 ARG HB3 H 1.77 0.02 1 175 36 36 ARG HG2 H 1.52 0.02 1 176 36 36 ARG HG3 H 1.57 0.02 1 177 36 36 ARG HD2 H 3.10 0.02 1 178 36 36 ARG HD3 H 3.10 0.02 1 179 36 36 ARG HE H 7.01 0.02 1 180 37 37 ARG H H 8.25 0.02 1 181 37 37 ARG HA H 4.45 0.02 1 182 37 37 ARG HB2 H 0.96 0.02 1 183 37 37 ARG HB3 H 1.02 0.02 1 184 37 37 ARG HG2 H 0.57 0.02 1 185 37 37 ARG HG3 H -0.01 0.02 1 186 37 37 ARG HD2 H 1.38 0.02 1 187 37 37 ARG HD3 H 2.00 0.02 1 188 37 37 ARG HE H 6.51 0.02 1 189 38 38 ALA H H 8.96 0.02 1 190 38 38 ALA HA H 4.68 0.02 1 191 38 38 ALA HB H 1.32 0.02 1 192 39 39 SER H H 8.58 0.02 1 193 39 39 SER HA H 4.20 0.02 1 194 39 39 SER HB2 H 3.91 0.02 1 195 39 39 SER HB3 H 3.91 0.02 1 196 40 40 SER H H 7.89 0.02 1 197 40 40 SER HA H 4.65 0.02 1 198 40 40 SER HB2 H 3.99 0.02 1 199 40 40 SER HB3 H 4.17 0.02 1 200 41 41 ASP H H 8.35 0.02 1 201 41 41 ASP HA H 4.47 0.02 1 202 41 41 ASP HB2 H 1.27 0.02 1 203 41 41 ASP HB3 H 2.63 0.02 1 204 42 42 ASN H H 8.00 0.02 1 205 42 42 ASN HA H 4.68 0.02 1 206 42 42 ASN HB2 H 2.92 0.02 1 207 42 42 ASN HB3 H 3.15 0.02 1 208 43 43 HIS H H 6.58 0.02 1 209 43 43 HIS HA H 4.21 0.02 1 210 43 43 HIS HB2 H 2.99 0.02 1 211 43 43 HIS HB3 H 3.24 0.02 1 212 43 43 HIS HD2 H 7.72 0.02 1 213 43 43 HIS HE1 H 8.16 0.02 1 214 44 44 SER H H 8.43 0.02 1 215 44 44 SER HA H 4.01 0.02 1 216 44 44 SER HB2 H 4.20 0.02 1 217 44 44 SER HB3 H 4.20 0.02 1 218 45 45 CYS H H 8.05 0.02 1 219 45 45 CYS HA H 4.88 0.02 1 220 45 45 CYS HB2 H 2.63 0.02 1 221 45 45 CYS HB3 H 3.64 0.02 1 222 46 46 ALA H H 8.40 0.02 1 223 46 46 ALA HA H 2.37 0.02 1 224 46 46 ALA HB H 0.80 0.02 1 225 47 47 GLY H H 8.27 0.02 1 226 47 47 GLY HA2 H 3.73 0.02 1 227 47 47 GLY HA3 H 3.79 0.02 1 228 48 48 ASN H H 8.22 0.02 1 229 48 48 ASN HA H 4.57 0.02 1 230 48 48 ASN HB2 H 3.15 0.02 1 231 48 48 ASN HB3 H 3.06 0.02 1 232 49 49 ARG H H 7.60 0.02 1 233 49 49 ARG HA H 4.60 0.02 1 234 49 49 ARG HB2 H 1.91 0.02 1 235 49 49 ARG HB3 H 2.18 0.02 1 236 49 49 ARG HG2 H 1.75 0.02 1 237 49 49 ARG HG3 H 1.86 0.02 1 238 49 49 ARG HD2 H 3.20 0.02 1 239 49 49 ARG HD3 H 3.34 0.02 1 240 49 49 ARG HE H 7.07 0.02 1 241 50 50 GLY H H 8.12 0.02 1 242 50 50 GLY HA2 H 4.86 0.02 1 243 50 50 GLY HA3 H 3.41 0.02 1 244 51 51 TRP H H 8.92 0.02 1 245 51 51 TRP HA H 4.47 0.02 1 246 51 51 TRP HB2 H 2.77 0.02 1 247 51 51 TRP HB3 H 3.08 0.02 1 248 51 51 TRP HD1 H 7.02 0.02 1 249 51 51 TRP HE1 H 10.08 0.02 1 250 51 51 TRP HE3 H 7.67 0.02 1 251 51 51 TRP HZ2 H 7.30 0.02 1 252 51 51 TRP HZ3 H 7.26 0.02 1 253 51 51 TRP HH2 H 7.32 0.02 1 254 52 52 CYS H H 7.77 0.02 1 255 52 52 CYS HA H 5.73 0.02 1 256 52 52 CYS HB2 H 3.21 0.02 1 257 52 52 CYS HB3 H 2.89 0.02 1 258 53 53 ARG H H 9.34 0.02 1 259 53 53 ARG HA H 4.46 0.02 1 260 53 53 ARG HB2 H 1.40 0.02 1 261 53 53 ARG HB3 H 1.53 0.02 1 262 53 53 ARG HG2 H 1.26 0.02 1 263 53 53 ARG HG3 H 1.26 0.02 1 264 53 53 ARG HD2 H 2.52 0.02 1 265 53 53 ARG HD3 H 1.84 0.02 1 266 54 54 SER H H 8.32 0.02 1 267 54 54 SER HA H 3.69 0.02 1 268 54 54 SER HB2 H 3.75 0.02 1 269 54 54 SER HB3 H 3.45 0.02 1 270 55 55 LYS H H 6.76 0.02 1 271 55 55 LYS HA H 4.29 0.02 1 272 55 55 LYS HB2 H 1.73 0.02 1 273 55 55 LYS HB3 H 1.64 0.02 1 274 55 55 LYS HG2 H 1.39 0.02 1 275 55 55 LYS HG3 H 1.45 0.02 1 276 55 55 LYS HD2 H 1.69 0.02 1 277 55 55 LYS HD3 H 1.69 0.02 1 278 55 55 LYS HE2 H 3.00 0.02 1 279 55 55 LYS HE3 H 3.00 0.02 1 280 56 56 CYS H H 8.78 0.02 1 281 56 56 CYS HA H 4.69 0.02 1 282 56 56 CYS HB2 H 2.52 0.02 1 283 56 56 CYS HB3 H 3.31 0.02 1 284 57 57 PHE H H 8.76 0.02 1 285 57 57 PHE HA H 4.91 0.02 1 286 57 57 PHE HB2 H 2.66 0.02 1 287 57 57 PHE HB3 H 3.53 0.02 1 288 57 57 PHE HD1 H 7.13 0.02 1 289 57 57 PHE HD2 H 7.13 0.02 1 290 57 57 PHE HE1 H 7.29 0.02 1 291 57 57 PHE HE2 H 7.29 0.02 1 292 57 57 PHE HZ H 7.20 0.02 1 293 58 58 ARG H H 8.59 0.02 1 294 58 58 ARG HA H 4.08 0.02 1 295 58 58 ARG HB2 H 1.61 0.02 1 296 58 58 ARG HB3 H 1.81 0.02 1 297 58 58 ARG HG2 H 1.38 0.02 1 298 58 58 ARG HG3 H 1.47 0.02 1 299 58 58 ARG HD2 H 3.15 0.02 1 300 58 58 ARG HD3 H 3.15 0.02 1 301 58 58 ARG HE H 7.20 0.02 1 302 59 59 HIS H H 8.71 0.02 1 303 59 59 HIS HA H 4.79 0.02 1 304 59 59 HIS HB2 H 3.61 0.02 1 305 59 59 HIS HB3 H 3.46 0.02 1 306 59 59 HIS HD2 H 7.36 0.02 1 307 59 59 HIS HE1 H 8.65 0.02 1 308 60 60 GLU H H 7.75 0.02 1 309 60 60 GLU HA H 5.22 0.02 1 310 60 60 GLU HB2 H 2.36 0.02 1 311 60 60 GLU HB3 H 1.65 0.02 1 312 60 60 GLU HG2 H 1.93 0.02 1 313 60 60 GLU HG3 H 2.19 0.02 1 314 61 61 TYR H H 9.18 0.02 1 315 61 61 TYR HA H 5.01 0.02 1 316 61 61 TYR HB2 H 3.07 0.02 1 317 61 61 TYR HB3 H 2.81 0.02 1 318 61 61 TYR HD1 H 6.94 0.02 1 319 61 61 TYR HD2 H 6.94 0.02 1 320 61 61 TYR HE1 H 6.64 0.02 1 321 61 61 TYR HE2 H 6.64 0.02 1 322 62 62 VAL H H 8.49 0.02 1 323 62 62 VAL HA H 4.02 0.02 1 324 62 62 VAL HB H 1.94 0.02 1 325 62 62 VAL HG1 H 0.82 0.02 1 326 62 62 VAL HG2 H 0.72 0.02 1 327 63 63 ASP H H 9.07 0.02 1 328 63 63 ASP HA H 5.14 0.02 1 329 63 63 ASP HB2 H 2.75 0.02 1 330 63 63 ASP HB3 H 2.17 0.02 1 331 64 64 THR H H 8.93 0.02 1 332 64 64 THR HA H 4.02 0.02 1 333 64 64 THR HB H 4.37 0.02 1 334 64 64 THR HG2 H 1.35 0.02 1 335 65 65 TYR H H 8.44 0.02 1 336 65 65 TYR HA H 4.33 0.02 1 337 65 65 TYR HB2 H 2.96 0.02 1 338 65 65 TYR HB3 H 3.11 0.02 1 339 65 65 TYR HD1 H 6.57 0.02 1 340 65 65 TYR HD2 H 6.57 0.02 1 341 65 65 TYR HE1 H 6.52 0.02 1 342 65 65 TYR HE2 H 6.52 0.02 1 343 66 66 TYR H H 8.01 0.02 1 344 66 66 TYR HA H 4.28 0.02 1 345 66 66 TYR HB2 H 2.42 0.02 1 346 66 66 TYR HB3 H 3.49 0.02 1 347 66 66 TYR HD1 H 7.45 0.02 1 348 66 66 TYR HD2 H 7.45 0.02 1 349 66 66 TYR HE1 H 7.01 0.02 1 350 66 66 TYR HE2 H 7.01 0.02 1 351 67 67 SER H H 7.77 0.02 1 352 67 67 SER HA H 4.12 0.02 1 353 67 67 SER HB2 H 4.21 0.02 1 354 67 67 SER HB3 H 4.21 0.02 1 355 68 68 ALA H H 8.01 0.02 1 356 68 68 ALA HA H 4.23 0.02 1 357 68 68 ALA HB H 1.34 0.02 1 358 69 69 VAL H H 7.22 0.02 1 359 69 69 VAL HA H 4.33 0.02 1 360 69 69 VAL HB H 2.73 0.02 1 361 69 69 VAL HG1 H 1.29 0.02 1 362 69 69 VAL HG2 H 1.08 0.02 1 363 70 70 CYS H H 7.93 0.02 1 364 70 70 CYS HA H 4.68 0.02 1 365 70 70 CYS HB2 H 2.85 0.02 1 366 70 70 CYS HB3 H 2.85 0.02 1 367 71 71 GLY H H 7.54 0.02 1 368 71 71 GLY HA2 H 3.42 0.02 1 369 71 71 GLY HA3 H 4.03 0.02 1 370 72 72 ARG H H 8.41 0.02 1 371 72 72 ARG HA H 4.17 0.02 1 372 72 72 ARG HB2 H 1.62 0.02 1 373 72 72 ARG HB3 H 1.89 0.02 1 374 72 72 ARG HG2 H 1.66 0.02 1 375 72 72 ARG HG3 H 1.66 0.02 1 376 72 72 ARG HD2 H 3.18 0.02 1 377 72 72 ARG HD3 H 3.18 0.02 1 378 72 72 ARG HE H 7.20 0.02 1 379 73 73 TYR H H 7.50 0.02 1 380 73 73 TYR HA H 4.47 0.02 1 381 73 73 TYR HB2 H 3.21 0.02 1 382 73 73 TYR HB3 H 2.99 0.02 1 383 73 73 TYR HD1 H 6.59 0.02 1 384 73 73 TYR HD2 H 6.59 0.02 1 385 73 73 TYR HE1 H 6.75 0.02 1 386 73 73 TYR HE2 H 6.75 0.02 1 387 74 74 PHE H H 8.54 0.02 1 388 74 74 PHE HA H 4.56 0.02 1 389 74 74 PHE HB2 H 2.63 0.02 1 390 74 74 PHE HB3 H 2.93 0.02 1 391 74 74 PHE HD1 H 7.19 0.02 1 392 74 74 PHE HD2 H 7.19 0.02 1 393 74 74 PHE HE1 H 7.42 0.02 1 394 74 74 PHE HE2 H 7.42 0.02 1 395 74 74 PHE HZ H 7.35 0.02 1 396 75 75 CYS H H 9.11 0.02 1 397 75 75 CYS HA H 4.84 0.02 1 398 75 75 CYS HB2 H 2.86 0.02 1 399 75 75 CYS HB3 H 3.08 0.02 1 400 76 76 CYS H H 8.73 0.02 1 401 76 76 CYS HA H 5.08 0.02 1 402 76 76 CYS HB2 H 2.96 0.02 1 403 76 76 CYS HB3 H 2.87 0.02 1 404 77 77 ARG H H 8.93 0.02 1 405 77 77 ARG HA H 4.77 0.02 1 406 77 77 ARG HB2 H 0.75 0.02 1 407 77 77 ARG HB3 H 1.89 0.02 1 408 77 77 ARG HG2 H 1.41 0.02 1 409 77 77 ARG HG3 H 1.48 0.02 1 410 77 77 ARG HD2 H 3.00 0.02 1 411 77 77 ARG HD3 H 3.18 0.02 1 412 77 77 ARG HE H 7.37 0.02 1 413 78 78 SER H H 8.77 0.02 1 414 78 78 SER HA H 4.76 0.02 1 415 78 78 SER HB2 H 4.03 0.02 1 416 78 78 SER HB3 H 4.03 0.02 1 417 79 79 ARG H H 8.51 0.02 1 418 79 79 ARG HA H 4.35 0.02 1 419 79 79 ARG HB2 H 1.70 0.02 1 420 79 79 ARG HB3 H 1.93 0.02 1 421 79 79 ARG HG2 H 1.64 0.02 1 422 79 79 ARG HG3 H 1.64 0.02 1 423 79 79 ARG HD2 H 3.12 0.02 1 424 79 79 ARG HD3 H 3.16 0.02 1 425 79 79 ARG HE H 7.08 0.02 1 stop_ save_