data_11530 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chitin binding domain1 ; _BMRB_accession_number 11530 _BMRB_flat_file_name bmr11530.str _Entry_type original _Submission_date 2013-08-19 _Accession_date 2013-08-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of chitin binding domain1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uegaki Koichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 397 "13C chemical shifts" 302 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the chitin-binding domain 1 (ChBD1) of a hyperthermophilic chitinase from Pyrococcus furiosus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24272751 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mine Shouhei . . 2 Nakamura Tsutomu . . 3 Sato Takaaki . . 4 Ikegami Takahisa . . 5 Uegaki Koichi . . stop_ _Journal_abbreviation 'J. Biochem.' _Journal_volume 155 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 115 _Page_last 122 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'chitin binding domain1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8352.153 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; GPSTSMENLVSLQNLLVYVN WSSYPKYEPGKEYNQGDIVE YNGKLYKAKYWTTSPPSDDP YGSWEYLGEAEPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 SER 4 4 THR 5 5 SER 6 6 MET 7 7 GLU 8 8 ASN 9 9 LEU 10 10 VAL 11 11 SER 12 12 LEU 13 13 GLN 14 14 ASN 15 15 LEU 16 16 LEU 17 17 VAL 18 18 TYR 19 19 VAL 20 20 ASN 21 21 TRP 22 22 SER 23 23 SER 24 24 TYR 25 25 PRO 26 26 LYS 27 27 TYR 28 28 GLU 29 29 PRO 30 30 GLY 31 31 LYS 32 32 GLU 33 33 TYR 34 34 ASN 35 35 GLN 36 36 GLY 37 37 ASP 38 38 ILE 39 39 VAL 40 40 GLU 41 41 TYR 42 42 ASN 43 43 GLY 44 44 LYS 45 45 LEU 46 46 TYR 47 47 LYS 48 48 ALA 49 49 LYS 50 50 TYR 51 51 TRP 52 52 THR 53 53 THR 54 54 SER 55 55 PRO 56 56 PRO 57 57 SER 58 58 ASP 59 59 ASP 60 60 PRO 61 61 TYR 62 62 GLY 63 63 SER 64 64 TRP 65 65 GLU 66 66 TYR 67 67 LEU 68 68 GLY 69 69 GLU 70 70 ALA 71 71 GLU 72 72 PRO 73 73 THR 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 2RTS "Chitin Binding Domain1" 100.00 73 100.00 100.00 3.11e-43 GB AAL81358 "putative chitinase [Pyrococcus furiosus DSM 3638]" 97.26 345 100.00 100.00 7.34e-40 GB AFN04021 "chitinase [Pyrococcus furiosus COM1]" 97.26 345 100.00 100.00 7.34e-40 REF WP_011012377 "chitinase [Pyrococcus furiosus]" 97.26 345 100.00 100.00 7.34e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus 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 $entity 'recombinant technology' 'E. coli' Escherichia coli . pet21 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 mM '[U-100% 15N]' MES 1 mM '[U-100% 13C; U-100% 15N]' MES 1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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 'ionic strength' 0 . M pH 6.0 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D HCCH-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 entity _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 4.478 0.02 1 2 2 2 PRO HB2 H 1.962 0.02 2 3 2 2 PRO HB3 H 2.279 0.02 2 4 2 2 PRO HG2 H 1.975 0.02 2 5 2 2 PRO HD2 H 3.559 0.02 2 6 2 2 PRO C C 177.0 0.23 1 7 2 2 PRO CA C 63.128 0.23 1 8 2 2 PRO CB C 32.345 0.23 1 9 2 2 PRO CG C 26.965 0.23 1 10 2 2 PRO CD C 49.617 0.23 1 11 3 3 SER H H 8.581 0.02 1 12 3 3 SER HA H 4.502 0.02 1 13 3 3 SER HB2 H 3.883 0.02 2 14 3 3 SER C C 174.9 0.23 1 15 3 3 SER CA C 58.343 0.23 1 16 3 3 SER CB C 63.566 0.23 1 17 3 3 SER N N 116.411 0.12 1 18 4 4 THR H H 8.186 0.02 1 19 4 4 THR HA H 4.367 0.02 1 20 4 4 THR HB H 4.258 0.02 1 21 4 4 THR HG2 H 1.182 0.02 1 22 4 4 THR C C 174.6 0.23 1 23 4 4 THR CA C 61.803 0.23 1 24 4 4 THR CB C 70.104 0.23 1 25 4 4 THR CG2 C 21.539 0.23 1 26 4 4 THR N N 115.807 0.12 1 27 5 5 SER H H 8.327 0.02 1 28 5 5 SER HA H 4.425 0.02 1 29 5 5 SER HB2 H 3.848 0.02 2 30 5 5 SER C C 174.8 0.23 1 31 5 5 SER CA C 58.408 0.23 1 32 5 5 SER CB C 63.396 0.23 1 33 5 5 SER N N 117.937 0.12 1 34 6 6 MET H H 8.433 0.02 1 35 6 6 MET HA H 4.449 0.02 1 36 6 6 MET HB2 H 2.099 0.02 2 37 6 6 MET HB3 H 1.974 0.02 2 38 6 6 MET HG2 H 2.593 0.02 2 39 6 6 MET HG3 H 2.511 0.02 2 40 6 6 MET C C 176.5 0.23 1 41 6 6 MET CA C 55.794 0.23 1 42 6 6 MET CB C 32.435 0.23 1 43 6 6 MET CG C 32.109 0.23 1 44 6 6 MET N N 122.325 0.12 1 45 7 7 GLU H H 8.369 0.02 1 46 7 7 GLU HA H 4.171 0.02 1 47 7 7 GLU HB2 H 1.985 0.02 2 48 7 7 GLU HB3 H 1.910 0.02 2 49 7 7 GLU HG2 H 2.214 0.02 2 50 7 7 GLU HG3 H 2.209 0.02 2 51 7 7 GLU C C 176.4 0.23 1 52 7 7 GLU CA C 57.130 0.23 1 53 7 7 GLU CB C 30.132 0.23 1 54 7 7 GLU CG C 36.282 0.23 1 55 7 7 GLU N N 121.11 0.12 1 56 8 8 ASN H H 8.353 0.02 1 57 8 8 ASN HA H 4.635 0.02 1 58 8 8 ASN HB2 H 2.811 0.02 2 59 8 8 ASN HB3 H 2.726 0.02 2 60 8 8 ASN HD21 H 7.565 0.02 1 61 8 8 ASN HD22 H 6.876 0.02 1 62 8 8 ASN C C 175.1 0.23 1 63 8 8 ASN CA C 53.508 0.23 1 64 8 8 ASN CB C 38.728 0.23 1 65 8 8 ASN N N 118.91 0.12 1 66 8 8 ASN ND2 N 112.785 0.12 1 67 9 9 LEU H H 8.091 0.02 1 68 9 9 LEU HA H 4.282 0.02 1 69 9 9 LEU HB2 H 1.644 0.02 2 70 9 9 LEU HB3 H 1.565 0.02 2 71 9 9 LEU HG H 1.579 0.02 1 72 9 9 LEU HD1 H 0.840 0.02 2 73 9 9 LEU HD2 H 0.840 0.02 2 74 9 9 LEU C C 177.7 0.23 1 75 9 9 LEU CA C 55.745 0.23 1 76 9 9 LEU CB C 42.181 0.23 1 77 9 9 LEU CG C 26.932 0.23 1 78 9 9 LEU CD1 C 25.001 0.23 1 79 9 9 LEU CD2 C 23.426 0.23 1 80 9 9 LEU N N 122.402 0.12 1 81 10 10 VAL H H 8.041 0.02 1 82 10 10 VAL HA H 4.018 0.02 1 83 10 10 VAL HB H 2.046 0.02 1 84 10 10 VAL HG1 H 0.900 0.02 1 85 10 10 VAL HG2 H 0.891 0.02 1 86 10 10 VAL C C 176.4 0.23 1 87 10 10 VAL CA C 62.955 0.23 1 88 10 10 VAL CB C 32.540 0.23 1 89 10 10 VAL CG1 C 21.029 0.23 2 90 10 10 VAL N N 120.545 0.12 1 91 11 11 SER H H 8.213 0.02 1 92 11 11 SER HA H 4.402 0.02 1 93 11 11 SER HB2 H 3.838 0.02 2 94 11 11 SER C C 175.0 0.23 1 95 11 11 SER CA C 58.419 0.23 1 96 11 11 SER CB C 63.515 0.23 1 97 11 11 SER N N 118.528 0.12 1 98 12 12 LEU H H 8.201 0.02 1 99 12 12 LEU HA H 4.279 0.02 1 100 12 12 LEU HB2 H 1.624 0.02 2 101 12 12 LEU HG H 1.576 0.02 1 102 12 12 LEU HD1 H 0.874 0.02 1 103 12 12 LEU HD2 H 0.813 0.02 1 104 12 12 LEU C C 177.8 0.23 1 105 12 12 LEU CA C 55.801 0.23 1 106 12 12 LEU CB C 42.301 0.23 1 107 12 12 LEU CG C 26.984 0.23 1 108 12 12 LEU CD1 C 24.95 0.23 1 109 12 12 LEU CD2 C 23.421 0.23 1 110 12 12 LEU N N 124.01 0.12 1 111 13 13 GLN H H 8.203 0.02 1 112 13 13 GLN HA H 4.182 0.02 1 113 13 13 GLN HB2 H 2.040 0.02 2 114 13 13 GLN HB3 H 1.965 0.02 2 115 13 13 GLN HG2 H 2.319 0.02 2 116 13 13 GLN HE21 H 7.465 0.02 1 117 13 13 GLN HE22 H 6.826 0.02 1 118 13 13 GLN C C 176.0 0.23 1 119 13 13 GLN CA C 56.556 0.23 1 120 13 13 GLN CB C 29.085 0.23 1 121 13 13 GLN CG C 33.811 0.23 1 122 13 13 GLN N N 119.473 0.12 1 123 13 13 GLN NE2 N 112.215 0.12 1 124 14 14 ASN H H 8.256 0.02 1 125 14 14 ASN HA H 4.622 0.02 1 126 14 14 ASN HB2 H 2.798 0.02 2 127 14 14 ASN HB3 H 2.745 0.02 2 128 14 14 ASN HD21 H 7.566 0.02 1 129 14 14 ASN HD22 H 6.871 0.02 1 130 14 14 ASN C C 175.1 0.23 1 131 14 14 ASN CA C 53.582 0.23 1 132 14 14 ASN CB C 38.601 0.23 1 133 14 14 ASN N N 118.654 0.12 1 134 14 14 ASN ND2 N 112.654 0.12 1 135 15 15 LEU H H 8.020 0.02 1 136 15 15 LEU HA H 4.278 0.02 1 137 15 15 LEU HB2 H 1.646 0.02 2 138 15 15 LEU HB3 H 1.565 0.02 2 139 15 15 LEU HG H 1.565 0.02 1 140 15 15 LEU HD1 H 0.848 0.02 2 141 15 15 LEU C C 177.2 0.23 1 142 15 15 LEU CA C 55.717 0.23 1 143 15 15 LEU CB C 42.410 0.23 1 144 15 15 LEU CG C 27.010 0.23 1 145 15 15 LEU CD1 C 25.047 0.23 1 146 15 15 LEU CD2 C 23.46 0.23 1 147 15 15 LEU N N 121.788 0.12 1 148 16 16 LEU H H 8.043 0.02 1 149 16 16 LEU HA H 4.279 0.02 1 150 16 16 LEU HB2 H 1.597 0.02 2 151 16 16 LEU HB3 H 1.452 0.02 2 152 16 16 LEU HG H 0.879 0.02 1 153 16 16 LEU HD1 H 0.818 0.02 2 154 16 16 LEU C C 177.0 0.23 1 155 16 16 LEU CA C 55.333 0.23 1 156 16 16 LEU CB C 42.041 0.23 1 157 16 16 LEU CG C 24.966 0.23 1 158 16 16 LEU CD1 C 23.36 0.23 2 159 16 16 LEU N N 121.756 0.12 1 160 17 17 VAL H H 7.759 0.02 1 161 17 17 VAL HA H 3.993 0.02 1 162 17 17 VAL HB H 1.912 0.02 1 163 17 17 VAL HG1 H 0.747 0.02 1 164 17 17 VAL HG2 H 0.809 0.02 1 165 17 17 VAL C C 175.6 0.23 1 166 17 17 VAL CA C 62.256 0.23 1 167 17 17 VAL CB C 32.856 0.23 1 168 17 17 VAL CG1 C 20.981 0.23 1 169 17 17 VAL CG2 C 20.538 0.23 1 170 17 17 VAL N N 119.777 0.12 1 171 18 18 TYR H H 8.106 0.02 1 172 18 18 TYR HA H 4.504 0.02 1 173 18 18 TYR HB2 H 2.926 0.02 2 174 18 18 TYR HB3 H 2.815 0.02 2 175 18 18 TYR HD2 H 6.979 0.02 3 176 18 18 TYR HE2 H 6.713 0.02 3 177 18 18 TYR C C 175.6 0.23 1 178 18 18 TYR CA C 57.769 0.23 1 179 18 18 TYR CB C 38.705 0.23 1 180 18 18 TYR CD2 C 133.617 0.23 3 181 18 18 TYR CE2 C 118.069 0.23 3 182 18 18 TYR N N 123.488 0.12 1 183 19 19 VAL H H 7.854 0.02 1 184 19 19 VAL HA H 3.894 0.02 1 185 19 19 VAL HB H 1.789 0.02 1 186 19 19 VAL HG1 H 0.616 0.02 1 187 19 19 VAL HG2 H 0.728 0.02 1 188 19 19 VAL C C 175.2 0.23 1 189 19 19 VAL CA C 62.111 0.23 1 190 19 19 VAL CB C 32.873 0.23 1 191 19 19 VAL CG1 C 20.817 0.23 1 192 19 19 VAL CG2 C 20.421 0.23 1 193 19 19 VAL N N 121.81 0.12 1 194 20 20 ASN H H 8.216 0.02 1 195 20 20 ASN HA H 4.624 0.02 1 196 20 20 ASN HB2 H 2.794 0.02 2 197 20 20 ASN HB3 H 2.639 0.02 2 198 20 20 ASN HD21 H 7.493 0.02 1 199 20 20 ASN HD22 H 6.846 0.02 1 200 20 20 ASN C C 175.0 0.23 1 201 20 20 ASN CA C 53.103 0.23 1 202 20 20 ASN CB C 38.604 0.23 1 203 20 20 ASN N N 121.506 0.12 1 204 20 20 ASN ND2 N 112.556 0.12 1 205 21 21 TRP H H 8.079 0.02 1 206 21 21 TRP HA H 4.586 0.02 1 207 21 21 TRP HB2 H 3.206 0.02 2 208 21 21 TRP HB3 H 3.293 0.02 2 209 21 21 TRP HD1 H 7.198 0.02 1 210 21 21 TRP HE1 H 10.05 0.02 1 211 21 21 TRP HE3 H 7.518 0.02 1 212 21 21 TRP HZ2 H 7.363 0.02 1 213 21 21 TRP HZ3 H 7.12 0.02 1 214 21 21 TRP HH2 H 7.001 0.02 1 215 21 21 TRP C C 176.2 0.23 1 216 21 21 TRP CA C 57.649 0.23 1 217 21 21 TRP CB C 29.6817 0.23 1 218 21 21 TRP CD1 C 127.088 0.23 1 219 21 21 TRP CH2 C 121.757 0.23 1 220 21 21 TRP N N 121.994 0.12 1 221 21 21 TRP NE1 N 129.36 0.12 1 222 22 22 SER H H 8.0261 0.02 1 223 22 22 SER HA H 4.298 0.02 1 224 22 22 SER HB2 H 3.678 0.02 2 225 22 22 SER HB3 H 3.487 0.02 2 226 22 22 SER C C 173.8 0.23 1 227 22 22 SER CA C 58.398 0.23 1 228 22 22 SER CB C 63.955 0.23 1 229 22 22 SER N N 116.438 0.23 1 230 23 23 SER H H 7.81136 0.02 1 231 23 23 SER HA H 4.301 0.02 1 232 23 23 SER HB2 H 3.636 0.02 2 233 23 23 SER C C 173.7 0.02 1 234 23 23 SER CA C 58.151 0.02 1 235 23 23 SER CB C 64.249 0.02 1 236 23 23 SER N N 116.119 0.121 1 237 24 24 TYR H H 8.187 0.02 1 238 24 24 TYR HA H 4.734 0.02 1 239 24 24 TYR HB2 H 2.904 0.02 2 240 24 24 TYR HB3 H 2.507 0.02 2 241 24 24 TYR HD2 H 7.075 0.02 3 242 24 24 TYR HE2 H 6.701 0.02 3 243 24 24 TYR C C 173.1 0.23 1 244 24 24 TYR CA C 56.864 0.23 1 245 24 24 TYR CB C 37.872 0.23 1 246 24 24 TYR CD2 C 133.66 0.23 3 247 24 24 TYR CE2 C 118.046 0.23 3 248 24 24 TYR N N 122.815 0.12 1 249 25 25 PRO HA H 4.525 0.02 1 250 25 25 PRO HB2 H 2.080 0.02 2 251 25 25 PRO HB3 H 2.374 0.02 1 252 25 25 PRO HG2 H 2.415 0.02 2 253 25 25 PRO HG3 H 2.201 0.02 2 254 25 25 PRO HD2 H 4.192 0.02 2 255 25 25 PRO HD3 H 3.948 0.02 2 256 25 25 PRO C C 176.1 0.23 1 257 25 25 PRO CA C 62.311 0.23 1 258 25 25 PRO CB C 32.602 0.23 1 259 25 25 PRO CG C 27.665 0.23 1 260 25 25 PRO CD C 50.615 0.23 1 261 26 26 LYS H H 8.346 0.02 1 262 26 26 LYS HA H 4.862 0.02 1 263 26 26 LYS HB2 H 1.871 0.02 2 264 26 26 LYS HG2 H 1.681 0.02 2 265 26 26 LYS HD2 H 1.742 0.02 2 266 26 26 LYS HE2 H 3.039 0.02 2 267 26 26 LYS C C 178.5 0.23 1 268 26 26 LYS CA C 55.774 0.231 1 269 26 26 LYS CB C 33.004 0.23 1 270 26 26 LYS CG C 25.128 0.23 1 271 26 26 LYS CD C 29.017 0.23 1 272 26 26 LYS CE C 41.912 0.23 1 273 26 26 LYS N N 120.002 0.12 1 274 27 27 TYR H H 8.686 0.02 1 275 27 27 TYR HA H 3.955 0.02 1 276 27 27 TYR HB2 H 2.685 0.02 2 277 27 27 TYR HB3 H 2.466 0.02 2 278 27 27 TYR HD2 H 6.652 0.02 3 279 27 27 TYR HE2 H 6.503 0.02 3 280 27 27 TYR C C 173.7 0.23 1 281 27 27 TYR CA C 59.626 0.23 1 282 27 27 TYR CB C 38.406 0.23 1 283 27 27 TYR CD2 C 132.528 0.23 3 284 27 27 TYR N N 124.648 0.12 1 285 28 28 GLU H H 7.676 0.02 1 286 28 28 GLU HA H 4.549 0.02 1 287 28 28 GLU HB2 H 1.785 0.02 1 288 28 28 GLU HB3 H 1.713 0.02 1 289 28 28 GLU HG2 H 2.161 0.02 1 290 28 28 GLU HG3 H 2.036 0.02 1 291 28 28 GLU C C 171.8 0.23 1 292 28 28 GLU CA C 51.907 0.23 1 293 28 28 GLU CB C 31.674 0.23 1 294 28 28 GLU CG C 35.924 0.23 1 295 28 28 GLU N N 130.996 0.12 1 296 29 29 PRO HA H 4.191 0.02 1 297 29 29 PRO HB2 H 1.905 0.02 2 298 29 29 PRO HB3 H 2.377 0.02 2 299 29 29 PRO HG2 H 2.160 0.02 2 300 29 29 PRO HG3 H 2.057 0.02 2 301 29 29 PRO HD2 H 3.657 0.02 2 302 29 29 PRO HD3 H 3.613 0.02 2 303 29 29 PRO C C 177.8 0.23 1 304 29 29 PRO CA C 63.407 0.23 1 305 29 29 PRO CB C 31.750 0.23 1 306 29 29 PRO CG C 27.471 0.23 1 307 29 29 PRO CD C 50.916 0.23 1 308 30 30 GLY H H 8.360 0.02 1 309 30 30 GLY HA2 H 4.237 0.02 2 310 30 30 GLY HA3 H 3.624 0.02 2 311 30 30 GLY C C 173.8 0.23 1 312 30 30 GLY CA C 45.2 0.23 1 313 30 30 GLY N N 114.101 0.12 1 314 31 31 LYS H H 7.629 0.02 1 315 31 31 LYS HA H 4.078 0.02 1 316 31 31 LYS HB2 H 1.659 0.02 2 317 31 31 LYS HB3 H 1.485 0.02 2 318 31 31 LYS HG2 H 1.127 0.02 2 319 31 31 LYS HG3 H 0.729 0.02 2 320 31 31 LYS HD2 H 1.448 0.02 2 321 31 31 LYS HE2 H 2.836 0.02 2 322 31 31 LYS HE3 H 2.714 0.02 2 323 31 31 LYS C C 174.6 0.23 1 324 31 31 LYS CA C 56.050 0.23 1 325 31 31 LYS CB C 33.063 0.23 1 326 31 31 LYS CG C 25.429 0.23 1 327 31 31 LYS CD C 28.956 0.23 1 328 31 31 LYS CE C 42.179 0.23 1 329 31 31 LYS N N 122.751 0.12 1 330 32 32 GLU H H 7.785 0.02 1 331 32 32 GLU HA H 4.181 0.02 1 332 32 32 GLU HB2 H 1.759 0.02 2 333 32 32 GLU HB3 H 1.697 0.02 2 334 32 32 GLU HG2 H 2.229 0.02 2 335 32 32 GLU HG3 H 2.116 0.02 2 336 32 32 GLU C C 174.7 0.23 1 337 32 32 GLU CA C 54.872 0.23 1 338 32 32 GLU CB C 30.389 0.23 1 339 32 32 GLU CG C 36.199 0.23 1 340 32 32 GLU N N 120.345 0.12 1 341 33 33 TYR H H 8.333 0.02 1 342 33 33 TYR HA H 4.474 0.02 1 343 33 33 TYR HB2 H 2.800 0.02 2 344 33 33 TYR HB3 H 2.377 0.02 2 345 33 33 TYR HD2 H 7.214 0.02 3 346 33 33 TYR HE2 H 6.785 0.02 3 347 33 33 TYR C C 173.2 0.23 1 348 33 33 TYR CA C 58.133 0.02 1 349 33 33 TYR CB C 41.122 0.02 1 350 33 33 TYR N N 122.333 0.12 1 351 34 34 ASN H H 8.798 0.02 1 352 34 34 ASN HA H 4.703 0.02 1 353 34 34 ASN HB2 H 2.668 0.02 2 354 34 34 ASN HB3 H 2.573 0.02 2 355 34 34 ASN HD21 H 8.030 0.02 1 356 34 34 ASN HD22 H 7.107 0.02 1 357 34 34 ASN C C 174.2 0.23 1 358 34 34 ASN CA C 51.561 0.23 1 359 34 34 ASN CB C 42.054 0.23 1 360 34 34 ASN N N 117.688 0.12 1 361 34 34 ASN ND2 N 115.403 0.121 1 362 35 35 GLN H H 8.497 0.02 1 363 35 35 GLN HA H 3.227 0.02 1 364 35 35 GLN HB2 H 1.946 0.02 2 365 35 35 GLN HB3 H 1.775 0.02 2 366 35 35 GLN HG2 H 2.232 0.02 2 367 35 35 GLN HG3 H 2.069 0.02 2 368 35 35 GLN HE21 H 7.521 0.02 1 369 35 35 GLN HE22 H 6.863 0.02 1 370 35 35 GLN C C 176.6 0.23 1 371 35 35 GLN CA C 57.619 0.23 1 372 35 35 GLN CB C 28.586 0.23 1 373 35 35 GLN CG C 33.049 0.23 1 374 35 35 GLN N N 117.733 0.12 1 375 35 35 GLN NE2 N 111.435 0.12 1 376 36 36 GLY H H 8.919 0.02 1 377 36 36 GLY HA2 H 4.441 0.02 2 378 36 36 GLY HA3 H 3.279 0.02 2 379 36 36 GLY C C 174.0 0.23 1 380 36 36 GLY CA C 44.885 0.23 1 381 36 36 GLY N N 115.508 0.12 1 382 37 37 ASP H H 8.268 0.02 1 383 37 37 ASP HA H 4.587 0.02 1 384 37 37 ASP HB2 H 2.974 0.02 2 385 37 37 ASP C C 175.2 0.23 1 386 37 37 ASP CA C 56.223 0.23 1 387 37 37 ASP CB C 41.200 0.23 1 388 37 37 ASP N N 123.194 0.12 1 389 38 38 ILE H H 7.835 0.02 1 390 38 38 ILE HA H 5.460 0.02 1 391 38 38 ILE HB H 1.372 0.02 1 392 38 38 ILE HG12 H 1.870 0.02 2 393 38 38 ILE HG13 H 0.515 0.02 2 394 38 38 ILE HG2 H 0.079 0.02 1 395 38 38 ILE HD1 H 0.696 0.02 1 396 38 38 ILE C C 176.5 0.23 1 397 38 38 ILE CA C 59.992 0.23 1 398 38 38 ILE CB C 40.296 0.23 1 399 38 38 ILE CG1 C 27.807 0.23 1 400 38 38 ILE CG2 C 17.157 0.23 1 401 38 38 ILE CD1 C 13.865 0.23 1 402 38 38 ILE N N 122.01 0.12 1 403 39 39 VAL H H 8.691 0.02 1 404 39 39 VAL HA H 5.194 0.02 1 405 39 39 VAL HB H 1.968 0.02 1 406 39 39 VAL HG1 H 0.685 0.02 1 407 39 39 VAL HG2 H 0.104 0.02 1 408 39 39 VAL C C 173.6 0.23 1 409 39 39 VAL CA C 57.317 0.23 1 410 39 39 VAL CB C 36.047 0.23 1 411 39 39 VAL CG1 C 22.951 0.23 1 412 39 39 VAL CG2 C 19.439 0.23 1 413 39 39 VAL N N 116.486 0.12 1 414 40 40 GLU H H 8.603 0.02 1 415 40 40 GLU HA H 5.166 0.02 1 416 40 40 GLU HB2 H 1.877 0.02 2 417 40 40 GLU HB3 H 1.648 0.02 2 418 40 40 GLU HG2 H 2.120 0.02 2 419 40 40 GLU HG3 H 1.884 0.02 2 420 40 40 GLU C C 175.8 0.23 1 421 40 40 GLU CA C 54.459 0.23 1 422 40 40 GLU CB C 31.139 0.23 1 423 40 40 GLU CG C 36.378 0.23 1 424 40 40 GLU N N 120.9 0.12 1 425 41 41 TYR H H 9.708 0.02 1 426 41 41 TYR HA H 4.873 0.02 1 427 41 41 TYR HB2 H 2.566 0.02 2 428 41 41 TYR HB3 H 2.399 0.02 2 429 41 41 TYR HD2 H 6.834 0.02 3 430 41 41 TYR HE2 H 6.628 0.02 3 431 41 41 TYR C C 174.9 0.23 1 432 41 41 TYR CA C 56.797 0.23 1 433 41 41 TYR CB C 41.021 0.231 1 434 41 41 TYR CD2 C 133.315 0.23 3 435 41 41 TYR CE2 C 118.315 0.23 3 436 41 41 TYR N N 126.902 0.12 1 437 42 42 ASN H H 9.042 0.02 1 438 42 42 ASN HA H 4.128 0.02 1 439 42 42 ASN HB2 H 2.795 0.02 2 440 42 42 ASN HB3 H 2.177 0.02 1 441 42 42 ASN HD21 H 6.807 0.02 1 442 42 42 ASN HD22 H 6.297 0.02 1 443 42 42 ASN C C 175.0 0.23 1 444 42 42 ASN CA C 53.679 0.23 1 445 42 42 ASN CB C 53.678 0.23 1 446 42 42 ASN N N 127.326 0.12 1 447 42 42 ASN ND2 N 111.826 0.12 1 448 43 43 GLY H H 9.200 0.02 1 449 43 43 GLY HA2 H 4.147 0.02 2 450 43 43 GLY HA3 H 3.6157 0.02 2 451 43 43 GLY C C 173.7 0.23 1 452 43 43 GLY CA C 45.680 0.23 1 453 43 43 GLY N N 104.169 0.12 1 454 44 44 LYS H H 7.843 0.02 1 455 44 44 LYS HA H 4.727 0.02 1 456 44 44 LYS HB2 H 1.988 0.02 2 457 44 44 LYS HB3 H 1.508 0.02 2 458 44 44 LYS HG2 H 1.683 0.02 2 459 44 44 LYS HG3 H 1.465 0.02 2 460 44 44 LYS HD2 H 1.712 0.02 2 461 44 44 LYS HD3 H 1.568 0.02 2 462 44 44 LYS HE2 H 3.017 0.02 2 463 44 44 LYS C C 173.0 0.23 1 464 44 44 LYS CA C 55.016 0.23 1 465 44 44 LYS CB C 36.929 0.23 1 466 44 44 LYS CG C 26.058 0.23 1 467 44 44 LYS CD C 29.238 0.23 1 468 44 44 LYS CE C 42.212 0.23 1 469 44 44 LYS N N 121.952 0.12 1 470 45 45 LEU H H 8.456 0.02 1 471 45 45 LEU HA H 5.173 0.02 1 472 45 45 LEU HB2 H 1.165 0.02 2 473 45 45 LEU HB3 H 0.655 0.02 2 474 45 45 LEU HG H 1.087 0.02 1 475 45 45 LEU HD1 H 0.478 0.02 1 476 45 45 LEU HD2 H 0.482 0.02 1 477 45 45 LEU C C 175.6 0.23 1 478 45 45 LEU CA C 52.650 0.23 1 479 45 45 LEU CB C 44.526 0.23 1 480 45 45 LEU CG C 26.959 0.23 1 481 45 45 LEU CD1 C 25.351 0.23 1 482 45 45 LEU CD2 C 23.087 0.23 1 483 45 45 LEU N N 119.786 0.12 1 484 46 46 TYR H H 8.743 0.02 1 485 46 46 TYR HA H 5.345 0.02 1 486 46 46 TYR HB2 H 2.876 0.02 2 487 46 46 TYR HB3 H 2.033 0.02 2 488 46 46 TYR HD2 H 6.625 0.02 3 489 46 46 TYR HE2 H 6.789 0.02 3 490 46 46 TYR C C 173.3 0.23 1 491 46 46 TYR CA C 56.054 0.23 1 492 46 46 TYR CB C 44.565 0.23 1 493 46 46 TYR CD2 C 133.125 0.23 1 494 46 46 TYR CE2 C 118.337 0.23 1 495 46 46 TYR N N 118.792 0.12 1 496 47 47 LYS H H 9.358 0.02 1 497 47 47 LYS HA H 5.566 0.02 1 498 47 47 LYS HB2 H 1.736 0.02 2 499 47 47 LYS HB3 H 1.476 0.02 2 500 47 47 LYS HG2 H 1.177 0.02 2 501 47 47 LYS HD2 H 1.622 0.02 2 502 47 47 LYS HE2 H 2.843 0.02 2 503 47 47 LYS C C 176.5 0.23 1 504 47 47 LYS CA C 53.300 0.23 1 505 47 47 LYS CB C 37.202 0.23 1 506 47 47 LYS CG C 29.815 0.23 1 507 47 47 LYS CD C 23.985 0.23 1 508 47 47 LYS CE C 41.317 0.23 1 509 47 47 LYS N N 121.293 0.12 1 510 48 48 ALA H H 9.218 0.02 1 511 48 48 ALA HA H 3.411 0.02 1 512 48 48 ALA HB H 0.455 0.02 1 513 48 48 ALA C C 179.2 0.23 1 514 48 48 ALA CA C 53.171 0.23 1 515 48 48 ALA CB C 15.748 0.23 1 516 48 48 ALA N N 134.843 0.12 1 517 49 49 LYS H H 8.917 0.02 1 518 49 49 LYS HA H 3.848 0.02 1 519 49 49 LYS HB2 H 1.556 0.02 2 520 49 49 LYS HB3 H 0.662 0.02 2 521 49 49 LYS HG2 H 1.346 0.02 2 522 49 49 LYS HG3 H 1.021 0.02 2 523 49 49 LYS HD2 H 1.572 0.02 2 524 49 49 LYS HD3 H 1.494 0.02 2 525 49 49 LYS HE2 H 2.828 0.02 2 526 49 49 LYS HE3 H 2.591 0.02 2 527 49 49 LYS C C 175.6 0.23 1 528 49 49 LYS CA C 58.039 0.23 1 529 49 49 LYS CB C 34.603 0.23 1 530 49 49 LYS CG C 26.154 0.23 1 531 49 49 LYS CD C 29.501 0.23 1 532 49 49 LYS CE C 42.116 0.23 1 533 49 49 LYS N N 124.745 0.12 1 534 50 50 TYR H H 7.139 0.02 1 535 50 50 TYR HA H 4.318 0.02 1 536 50 50 TYR HB2 H 3.430 0.02 2 537 50 50 TYR HB3 H 3.083 0.02 2 538 50 50 TYR HD1 H 7.013 0.02 3 539 50 50 TYR HE1 H 6.73256 0.02 3 540 50 50 TYR C C 172.1 0.23 1 541 50 50 TYR CA C 53.894 0.23 1 542 50 50 TYR CB C 38.864 0.23 1 543 50 50 TYR CD1 C 134.305 0.23 3 544 50 50 TYR CE1 C 117.489 0.23 3 545 50 50 TYR N N 111.233 0.12 1 546 51 51 TRP H H 8.300 0.02 1 547 51 51 TRP HA H 5.035 0.02 1 548 51 51 TRP HB2 H 3.297 0.02 2 549 51 51 TRP HB3 H 3.246 0.02 2 550 51 51 TRP HD1 H 7.304 0.02 1 551 51 51 TRP HE1 H 10.208 0.02 1 552 51 51 TRP HE3 H 7.521 0.02 1 553 51 51 TRP HZ2 H 7.521 0.02 1 554 51 51 TRP HZ3 H 7.119 0.02 1 555 51 51 TRP C C 177.0 0.23 1 556 51 51 TRP CA C 58.737 0.23 1 557 51 51 TRP CB C 28.81 0.23 1 558 51 51 TRP CD1 C 127.804 0.23 1 559 51 51 TRP CE3 C 120.858 0.23 1 560 51 51 TRP CZ3 C 124.66 0.23 1 561 51 51 TRP N N 117.87 0.12 1 562 51 51 TRP NE1 N 129.767 0.12 1 563 52 52 THR H H 8.371 0.02 1 564 52 52 THR HA H 4.409 0.02 1 565 52 52 THR HB H 3.900 0.02 1 566 52 52 THR HG2 H 0.499 0.02 1 567 52 52 THR C C 170.8 0.23 1 568 52 52 THR CA C 60.527 0.23 1 569 52 52 THR CB C 69.965 0.23 1 570 52 52 THR CG2 C 18.604 0.23 1 571 52 52 THR N N 121.347 0.12 1 572 53 53 THR H H 7.937 0.02 1 573 53 53 THR HA H 4.803 0.02 1 574 53 53 THR HB H 4.419 0.02 1 575 53 53 THR HG2 H 0.864 0.02 1 576 53 53 THR C C 176.0 0.23 1 577 53 53 THR CA C 60.432 0.23 1 578 53 53 THR CB C 69.730 0.23 1 579 53 53 THR CG2 C 21.833 0.23 1 580 53 53 THR N N 113.163 0.12 1 581 54 54 SER H H 8.896 0.02 1 582 54 54 SER HA H 4.744 0.02 1 583 54 54 SER HB2 H 3.982 0.02 2 584 54 54 SER HB3 H 3.709 0.02 2 585 54 54 SER C C 171.1 0.23 1 586 54 54 SER CA C 57.533 0.23 1 587 54 54 SER CB C 63.572 0.23 1 588 54 54 SER N N 124.456 0.12 1 589 55 55 PRO HA H 3.693 0.02 1 590 55 55 PRO HB2 H 1.174 0.02 2 591 55 55 PRO HB3 H 1.587 0.02 2 592 55 55 PRO HG2 H 2.011 0.02 2 593 55 55 PRO HG3 H 1.876 0.02 2 594 55 55 PRO HD2 H 3.823 0.02 2 595 55 55 PRO HD3 H 3.630 0.02 2 596 55 55 PRO CA C 60.338 0.23 1 597 55 55 PRO CB C 29.941 0.23 1 598 55 55 PRO CG C 27.082 0.23 1 599 55 55 PRO CD C 49.859 0.23 1 600 56 56 PRO HA H 2.788 0.02 1 601 56 56 PRO HB2 H -0.472 0.02 2 602 56 56 PRO HG2 H -0.266 0.02 2 603 56 56 PRO HD2 H 1.185 0.02 2 604 56 56 PRO C C 174.1 0.23 1 605 56 56 PRO CA C 62.008 0.23 1 606 56 56 PRO CB C 29.669 0.23 1 607 56 56 PRO CG C 25.554 0.23 1 608 56 56 PRO CD C 47.629 0.23 1 609 57 57 SER H H 6.649 0.02 1 610 57 57 SER HA H 4.266 0.02 1 611 57 57 SER HB2 H 3.930 0.02 2 612 57 57 SER HB3 H 3.729 0.02 2 613 57 57 SER C C 172.4 0.23 1 614 57 57 SER CA C 56.437 0.23 1 615 57 57 SER CB C 65.356 0.23 1 616 57 57 SER N N 112.494 0.12 1 617 58 58 ASP H H 8.311 0.02 1 618 58 58 ASP HA H 4.779 0.02 1 619 58 58 ASP HB2 H 2.631 0.02 2 620 58 58 ASP C C 175.5 0.23 1 621 58 58 ASP CA C 53.556 0.23 1 622 58 58 ASP CB C 40.396 0.23 1 623 58 58 ASP N N 118.631 0.12 1 624 59 59 ASP H H 7.658 0.02 1 625 59 59 ASP HA H 4.722 0.02 1 626 59 59 ASP HB2 H 2.661 0.02 2 627 59 59 ASP HB3 H 2.598 0.02 2 628 59 59 ASP C C 176.5 0.23 1 629 59 59 ASP CA C 52.024 0.23 1 630 59 59 ASP CB C 42.095 0.23 1 631 59 59 ASP N N 121.698 0.12 1 632 60 60 PRO HA H 4.333 0.02 1 633 60 60 PRO HB2 H 1.341 0.02 2 634 60 60 PRO HB3 H 2.174 0.02 2 635 60 60 PRO HG2 H 1.913 0.02 2 636 60 60 PRO HG3 H 1.671 0.02 2 637 60 60 PRO HD2 H 3.9212 0.02 2 638 60 60 PRO C C 177.2 0.23 1 639 60 60 PRO CA C 64.369 0.23 1 640 60 60 PRO CB C 31.863 0.23 1 641 60 60 PRO CG C 26.869 0.23 1 642 60 60 PRO CD C 51.272 0.23 1 643 61 61 TYR H H 8.254 0.02 1 644 61 61 TYR HA H 4.726 0.02 1 645 61 61 TYR HB2 H 3.387 0.02 2 646 61 61 TYR HB3 H 2.825 0.02 2 647 61 61 TYR HD2 H 7.199 0.02 3 648 61 61 TYR HE2 H 6.836 0.02 1 649 61 61 TYR C C 176.8 0.23 1 650 61 61 TYR CA C 56.786 0.23 1 651 61 61 TYR CB C 37.193 0.23 1 652 61 61 TYR CD2 C 132.948 0.23 1 653 61 61 TYR CE2 C 118.094 0.23 1 654 61 61 TYR N N 116.353 0.12 1 655 62 62 GLY H H 7.697 0.02 1 656 62 62 GLY HA2 H 4.382 0.02 2 657 62 62 GLY HA3 H 3.991 0.02 2 658 62 62 GLY C C 173.9 0.23 1 659 62 62 GLY CA C 44.756 0.23 1 660 62 62 GLY N N 108.548 0.12 1 661 63 63 SER H H 8.441 0.02 1 662 63 63 SER HA H 3.916 0.02 1 663 63 63 SER HB2 H 3.659 0.02 2 664 63 63 SER HB3 H 3.347 0.02 2 665 63 63 SER C C 172.4 0.23 1 666 63 63 SER CA C 58.702 0.23 1 667 63 63 SER CB C 64.255 0.23 1 668 63 63 SER N N 111.003 0.12 1 669 64 64 TRP H H 8.132 0.02 1 670 64 64 TRP HA H 4.978 0.02 1 671 64 64 TRP HB2 H 2.944 0.02 2 672 64 64 TRP HD1 H 6.661 0.02 1 673 64 64 TRP HE1 H 9.798 0.02 1 674 64 64 TRP HE3 H 6.854 0.02 1 675 64 64 TRP HZ2 H 6.832 0.02 1 676 64 64 TRP HZ3 H 5.896 0.02 1 677 64 64 TRP HH2 H 6.770 0.02 1 678 64 64 TRP C C 175.2 0.23 1 679 64 64 TRP CA C 55.947 0.23 1 680 64 64 TRP CB C 32.485 0.23 1 681 64 64 TRP CD1 C 127.565 0.23 1 682 64 64 TRP CZ3 C 124.027 0.23 1 683 64 64 TRP CH2 C 122.787 0.23 1 684 64 64 TRP N N 118.811 0.12 1 685 64 64 TRP NE1 N 131.552 0.12 1 686 65 65 GLU H H 9.764 0.02 1 687 65 65 GLU HA H 4.687 0.02 1 688 65 65 GLU HB2 H 2.126 0.02 2 689 65 65 GLU HB3 H 1.811 0.02 2 690 65 65 GLU HG2 H 2.202 0.02 2 691 65 65 GLU HG3 H 2.039 0.02 2 692 65 65 GLU C C 175.7 0.23 1 693 65 65 GLU CA C 54.207 0.23 1 694 65 65 GLU CB C 32.665 0.23 1 695 65 65 GLU CG C 35.78 0.23 1 696 65 65 GLU N N 124.731 0.12 1 697 66 66 TYR H H 9.055 0.02 1 698 66 66 TYR HA H 4.288 0.02 1 699 66 66 TYR HB2 H 3.083 0.02 2 700 66 66 TYR HB3 H 2.793 0.02 2 701 66 66 TYR HD2 H 6.657 0.02 3 702 66 66 TYR HE2 H 6.513 0.02 3 703 66 66 TYR C C 175.0 0.23 1 704 66 66 TYR CA C 58.120 0.23 1 705 66 66 TYR CB C 38.320 0.23 1 706 66 66 TYR CD2 C 133.681 0.23 3 707 66 66 TYR CE2 C 118.085 0.23 3 708 66 66 TYR N N 128.236 0.121 1 709 67 67 LEU H H 8.524 0.02 1 710 67 67 LEU HA H 4.167 0.02 1 711 67 67 LEU HB2 H 1.129 0.02 2 712 67 67 LEU HB3 H 1.035 0.02 2 713 67 67 LEU HG H 1.380 0.02 1 714 67 67 LEU HD1 H 0.556 0.02 1 715 67 67 LEU HD2 H 0.584 0.02 1 716 67 67 LEU C C 176.5 0.23 1 717 67 67 LEU CA C 54.273 0.23 1 718 67 67 LEU CB C 43.541 0.23 1 719 67 67 LEU CG C 26.297 0.23 1 720 67 67 LEU CD1 C 25.979 0.23 1 721 67 67 LEU CD2 C 22.406 0.23 1 722 67 67 LEU N N 128.012 0.12 1 723 68 68 GLY H H 5.728 0.02 1 724 68 68 GLY HA2 H 4.015 0.02 2 725 68 68 GLY HA3 H 3.383 0.02 2 726 68 68 GLY C C 171.0 0.23 1 727 68 68 GLY CA C 44.485 0.23 1 728 68 68 GLY N N 104.025 0.12 1 729 69 69 GLU H H 8.465 0.02 1 730 69 69 GLU HA H 4.407 0.02 1 731 69 69 GLU HB2 H 2.129 0.02 2 732 69 69 GLU HB3 H 1.862 0.02 2 733 69 69 GLU HG2 H 2.359 0.02 2 734 69 69 GLU HG3 H 2.275 0.02 2 735 69 69 GLU C C 176.2 0.23 1 736 69 69 GLU CA C 55.857 0.23 1 737 69 69 GLU CB C 30.967 0.23 1 738 69 69 GLU CG C 36.709 0.23 1 739 69 69 GLU N N 118.201 0.12 1 740 70 70 ALA H H 8.246 0.02 1 741 70 70 ALA HA H 4.083 0.02 1 742 70 70 ALA HB H 1.028 0.02 1 743 70 70 ALA C C 176.7 0.23 1 744 70 70 ALA CA C 52.193 0.23 1 745 70 70 ALA CB C 18.73 0.23 1 746 70 70 ALA N N 123.771 0.12 1 747 71 71 GLU H H 8.115 0.02 1 748 71 71 GLU HA H 4.446 0.02 1 749 71 71 GLU HB2 H 1.925 0.02 2 750 71 71 GLU HB3 H 1.771 0.02 2 751 71 71 GLU HG2 H 2.162 0.02 2 752 71 71 GLU C C 174.1 0.23 1 753 71 71 GLU CA C 53.838 0.23 1 754 71 71 GLU CB C 30.014 0.23 1 755 71 71 GLU CG C 35.733 0.23 1 756 71 71 GLU N N 120.755 0.12 1 757 72 72 PRO HA H 4.383 0.02 1 758 72 72 PRO HB2 H 1.904 0.02 2 759 72 72 PRO HB3 H 2.156 0.02 2 760 72 72 PRO HG2 H 1.954 0.02 2 761 72 72 PRO HD2 H 3.580 0.02 2 762 72 72 PRO C C 176.4 0.23 1 763 72 72 PRO CA C 63.243 0.23 1 764 72 72 PRO CB C 31.934 0.23 1 765 72 72 PRO CG C 27.178 0.23 1 766 72 72 PRO CD C 50.586 0.23 1 767 73 73 THR H H 7.796 0.02 1 768 73 73 THR HA H 4.089 0.02 1 769 73 73 THR HB H 4.162 0.02 1 770 73 73 THR HG2 H 1.136 0.02 1 771 73 73 THR CA C 63.056 0.23 1 772 73 73 THR CB C 70.828 0.23 1 773 73 73 THR CG2 C 21.943 0.23 1 774 73 73 THR N N 119.824 0.12 1 stop_ save_