data_15361 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of MMP20 complexed with NNGH ; _BMRB_accession_number 15361 _BMRB_flat_file_name bmr15361.str _Entry_type original _Submission_date 2007-07-03 _Accession_date 2007-07-03 _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 Arendt Yvonne . . 2 Banci Lucia . . 3 Bertini Ivano . . 4 Cantini Francesca . . 5 Cozzi Roberta . . 6 'Del Conte' Rebecca . . 7 Gonnelli Leonardo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 928 "13C chemical shifts" 579 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-26 update BMRB 'update atom names of NGH' 2008-03-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Catalytic domain of MMP20 (Enamelysin) - the NMR structure of a new matrix metalloproteinase. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17869250 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arendt Yvonne . . 2 Banci Lucia . . 3 Bertini Ivano . . 4 Cantini Francesca . . 5 Cozzi Roberta . . 6 'Del Conte' Rebecca . . 7 Gonnelli Leonardo . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 518 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4723 _Page_last 4726 _Year 2007 _Details . loop_ _Keyword 'drug discovery' MMP NMR 'protein-ligand interaction' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name mmp-20 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mmp20-nngh $MMP-20 'ZINC ION, 1' $ZN 'ZINC ION, 2' $ZN 'CALCIUM ION, 1' $CA 'CALCIUM ION, 2' $CA NGH $NGH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Matrix metalloproteinase' stop_ _Database_query_date . _Details ; TWO ZINC IONS ONE WITH A STRUCTURAL ROLE AND ONE WITH A CATALYTIC ROLE. TWO CALCIUM IONS WITH STRUCTURAL ROLE. ; save_ ######################## # Monomeric polymers # ######################## save_MMP-20 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MMP-20 _Molecular_mass 17507.721 _Mol_thiol_state 'not present' loop_ _Biological_function 'matrix metallo proteinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; GEPKWKKNTLTYRISKYTPS MSSVEVDKAVEMALQAWSSA VPLSFVRINSGEADIMISFE NGDHGDSYPFDGPRGTLAHA FAPGEGLGGDTHFDNAEKWT MGTNGFNLFTVAAHEFGHAL GLAHSTDPSALMYPTYKYKN PYGFHLPKDDVKGIQALYGP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 113 GLY 2 114 GLU 3 115 PRO 4 116 LYS 5 117 TRP 6 118 LYS 7 119 LYS 8 120 ASN 9 121 THR 10 122 LEU 11 123 THR 12 124 TYR 13 125 ARG 14 126 ILE 15 127 SER 16 128 LYS 17 129 TYR 18 130 THR 19 131 PRO 20 132 SER 21 133 MET 22 134 SER 23 135 SER 24 136 VAL 25 137 GLU 26 138 VAL 27 139 ASP 28 140 LYS 29 141 ALA 30 142 VAL 31 143 GLU 32 144 MET 33 145 ALA 34 146 LEU 35 147 GLN 36 148 ALA 37 149 TRP 38 150 SER 39 151 SER 40 152 ALA 41 153 VAL 42 154 PRO 43 155 LEU 44 156 SER 45 157 PHE 46 158 VAL 47 159 ARG 48 160 ILE 49 161 ASN 50 162 SER 51 163 GLY 52 164 GLU 53 165 ALA 54 166 ASP 55 167 ILE 56 168 MET 57 169 ILE 58 170 SER 59 171 PHE 60 172 GLU 61 173 ASN 62 174 GLY 63 175 ASP 64 176 HIS 65 177 GLY 66 178 ASP 67 179 SER 68 180 TYR 69 181 PRO 70 182 PHE 71 183 ASP 72 184 GLY 73 185 PRO 74 186 ARG 75 187 GLY 76 188 THR 77 189 LEU 78 190 ALA 79 191 HIS 80 192 ALA 81 193 PHE 82 194 ALA 83 195 PRO 84 196 GLY 85 197 GLU 86 198 GLY 87 199 LEU 88 200 GLY 89 201 GLY 90 202 ASP 91 203 THR 92 204 HIS 93 205 PHE 94 206 ASP 95 207 ASN 96 208 ALA 97 209 GLU 98 210 LYS 99 211 TRP 100 212 THR 101 213 MET 102 214 GLY 103 215 THR 104 216 ASN 105 217 GLY 106 218 PHE 107 219 ASN 108 220 LEU 109 221 PHE 110 222 THR 111 223 VAL 112 224 ALA 113 225 ALA 114 226 HIS 115 227 GLU 116 228 PHE 117 229 GLY 118 230 HIS 119 231 ALA 120 232 LEU 121 233 GLY 122 234 LEU 123 235 ALA 124 236 HIS 125 237 SER 126 238 THR 127 239 ASP 128 240 PRO 129 241 SER 130 242 ALA 131 243 LEU 132 244 MET 133 245 TYR 134 246 PRO 135 247 THR 136 248 TYR 137 249 LYS 138 250 TYR 139 251 LYS 140 252 ASN 141 253 PRO 142 254 TYR 143 255 GLY 144 256 PHE 145 257 HIS 146 258 LEU 147 259 PRO 148 260 LYS 149 261 ASP 150 262 ASP 151 263 VAL 152 264 LYS 153 265 GLY 154 266 ILE 155 267 GLN 156 268 ALA 157 269 LEU 158 270 TYR 159 271 GLY 160 272 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-05 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 2JSD "Solution Structure Of Mmp20 Complexed With Nngh" 100.00 160 100.00 100.00 1.00e-113 DBJ BAI45518 "matrix metallopeptidase 20 [synthetic construct]" 100.00 483 100.00 100.00 1.02e-110 EMBL CAA73317 "enamelysin [Homo sapiens]" 100.00 483 99.38 99.38 7.03e-110 GB AAI52742 "Matrix metallopeptidase 20, partial [synthetic construct]" 100.00 483 100.00 100.00 1.02e-110 GB AAT70722 "matrix metalloproteinase 20 (enamelysin) [Homo sapiens]" 100.00 483 100.00 100.00 9.18e-111 GB EAW67024 "matrix metallopeptidase 20 (enamelysin) [Homo sapiens]" 100.00 483 100.00 100.00 9.18e-111 REF NP_004762 "matrix metalloproteinase-20 preproprotein [Homo sapiens]" 100.00 483 100.00 100.00 1.02e-110 REF XP_001153208 "PREDICTED: matrix metalloproteinase-20 [Pan troglodytes]" 100.00 483 99.38 99.38 5.91e-110 REF XP_002822444 "PREDICTED: matrix metalloproteinase-20 [Pongo abelii]" 100.00 483 99.38 100.00 3.22e-110 REF XP_003253094 "PREDICTED: matrix metalloproteinase-20 [Nomascus leucogenys]" 100.00 483 98.75 98.75 5.10e-109 REF XP_003828430 "PREDICTED: matrix metalloproteinase-20 [Pan paniscus]" 100.00 483 99.38 99.38 5.54e-110 SP O60882 "RecName: Full=Matrix metalloproteinase-20; Short=MMP-20; AltName: Full=Enamel metalloproteinase; AltName: Full=Enamelysin; Flag" 100.00 483 100.00 100.00 1.02e-110 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 . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 22 03:38:33 2007 ; 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_ save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 18:50:00 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NGH _Saveframe_category ligand _Mol_type non-polymer _Name_common "NGH (N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID)" _BMRB_code . _PDB_code NGH _Molecular_mass 316.373 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 23:32:40 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C N 0 . ? C10 C10 C N 0 . ? C11 C11 C N 0 . ? C12 C12 C N 0 . ? C13 C13 C N 0 . ? C14 C14 C N 0 . ? C2 C2 C N 0 . ? C3 C3 C N 0 . ? C4 C4 C N 0 . ? C5 C5 C N 0 . ? C6 C6 C N 0 . ? C7 C7 C N 0 . ? C9 C9 C N 0 . ? H1 H1 H N 0 . ? H101 H101 H N 0 . ? H102 H102 H N 0 . ? H12 H12 H N 0 . ? H131 H131 H N 0 . ? H132 H132 H N 0 . ? H133 H133 H N 0 . ? H141 H141 H N 0 . ? H142 H142 H N 0 . ? H143 H143 H N 0 . ? H2 H2 H N 0 . ? H4 H4 H N 0 . ? H5 H5 H N 0 . ? H71 H71 H N 0 . ? H72 H72 H N 0 . ? H73 H73 H N 0 . ? H91 H91 H N 0 . ? H92 H92 H N 0 . ? HN1 HN1 H N 0 . ? HO4 HO4 H N 0 . ? N N N R 0 . ? N1 N1 N N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O3 O3 O N 0 . ? O4 O4 O N 0 . ? O5 O5 O N 0 . ? S1 S1 S N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 C2 ? ? SING C1 C6 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 O1 ? ? SING C4 C5 ? ? SING C4 H4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 S1 ? ? SING O1 C7 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? DOUB S1 O2 ? ? DOUB S1 O3 ? ? SING S1 N ? ? SING N C9 ? ? SING N C10 ? ? SING C9 C12 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 N1 ? ? DOUB C11 O5 ? ? SING N1 O4 ? ? SING N1 HN1 ? ? SING O4 HO4 ? ? SING C12 C13 ? ? SING C12 C14 ? ? SING C12 H12 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C13 H133 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? 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 _Gene_mnemonic $MMP-20 Human 9606 Eukaryota Metazoa Homo sapiens MMP20 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 $MMP-20 'recombinant technology' . Escherichia coli BL21(DE3) pET21a 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 $assembly 0.6 mM '[U-99% 15N]' Tris 20 mM . ZnCl2 0.1 mM . CaCl2 5 mM . NaCl 300 mM . 'acetohydroxamic acid' 0.3 M . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1 mM 'natural abundance' Tris 20 mM . ZnCl2 0.1 mM . CaCl2 5 mM . NaCl 300 mM . 'acetohydroxamic acid' 0.3 M . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 0.6 mM '[U-13C; U-15N]' Tris 20 mM . ZnCl2 0.1 mM . CaCl2 5 mM . NaCl 300 mM . 'acetohydroxamic acid' 0.3 M . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address '(CARA) by Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' collection stop_ _Details . save_ save_QUEEN _Saveframe_category software _Name QUEEN _Version . loop_ _Vendor _Address _Electronic_address 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version . loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_r2,r1,_15n-noe_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'r2,r1, 15n-noe' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 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' 0.05 . M pH 7 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '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 mmp20-nngh _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 GLU HA H 4.426 0.020 1 2 3 3 PRO HA H 4.227 0.020 1 3 3 3 PRO HB2 H 2.020 0.020 2 4 3 3 PRO HB3 H 1.746 0.020 2 5 3 3 PRO HD2 H 3.585 0.020 2 6 3 3 PRO HD3 H 3.585 0.020 2 7 3 3 PRO HG2 H 1.896 0.020 1 8 3 3 PRO HG3 H 1.851 0.020 1 9 3 3 PRO CA C 63.495 0.400 1 10 3 3 PRO CB C 31.215 0.400 1 11 3 3 PRO CD C 49.767 0.400 1 12 3 3 PRO CG C 27.134 0.400 1 13 4 4 LYS H H 7.290 0.020 1 14 4 4 LYS HA H 4.370 0.020 1 15 4 4 LYS HB2 H 1.602 0.020 2 16 4 4 LYS HB3 H 1.582 0.020 2 17 4 4 LYS HD2 H 1.338 0.020 2 18 4 4 LYS HD3 H 1.252 0.020 2 19 4 4 LYS HE2 H 2.720 0.020 2 20 4 4 LYS HE3 H 2.720 0.020 2 21 4 4 LYS HG2 H 1.190 0.020 2 22 4 4 LYS HG3 H 0.890 0.020 2 23 4 4 LYS CA C 54.400 0.400 1 24 4 4 LYS CB C 34.555 0.400 1 25 4 4 LYS CD C 29.200 0.400 1 26 4 4 LYS CE C 41.800 0.400 1 27 4 4 LYS CG C 22.411 0.400 1 28 4 4 LYS N N 113.274 0.400 1 29 5 5 TRP H H 8.260 0.020 1 30 5 5 TRP HA H 4.470 0.020 1 31 5 5 TRP HB2 H 3.332 0.020 2 32 5 5 TRP HB3 H 3.162 0.020 2 33 5 5 TRP HD1 H 7.343 0.020 1 34 5 5 TRP HE1 H 10.408 0.020 1 35 5 5 TRP HE3 H 7.807 0.020 1 36 5 5 TRP HH2 H 7.030 0.020 1 37 5 5 TRP HZ2 H 7.345 0.020 1 38 5 5 TRP HZ3 H 6.760 0.020 1 39 5 5 TRP CA C 57.700 0.400 1 40 5 5 TRP CB C 30.202 0.400 1 41 5 5 TRP N N 122.522 0.400 1 42 6 6 LYS H H 9.323 0.020 1 43 6 6 LYS HA H 4.466 0.020 1 44 6 6 LYS HB2 H 2.070 0.020 1 45 6 6 LYS HB3 H 1.741 0.020 1 46 6 6 LYS HD2 H 1.480 0.020 2 47 6 6 LYS HD3 H 1.350 0.020 2 48 6 6 LYS HE2 H 2.960 0.020 2 49 6 6 LYS HE3 H 2.960 0.020 2 50 6 6 LYS HG2 H 1.642 0.020 2 51 6 6 LYS HG3 H 1.642 0.020 2 52 6 6 LYS CA C 55.603 0.400 1 53 6 6 LYS CB C 31.183 0.400 1 54 6 6 LYS CD C 24.808 0.400 1 55 6 6 LYS CE C 41.900 0.400 1 56 6 6 LYS CG C 28.618 0.400 1 57 6 6 LYS N N 123.231 0.400 1 58 7 7 LYS H H 7.293 0.020 1 59 7 7 LYS HA H 4.608 0.020 1 60 7 7 LYS HB2 H 1.853 0.020 2 61 7 7 LYS HB3 H 1.853 0.020 2 62 7 7 LYS HD2 H 1.707 0.020 2 63 7 7 LYS HD3 H 1.642 0.020 2 64 7 7 LYS HE2 H 2.991 0.020 2 65 7 7 LYS HE3 H 2.850 0.020 2 66 7 7 LYS HG2 H 1.341 0.020 2 67 7 7 LYS HG3 H 1.190 0.020 2 68 7 7 LYS CA C 54.319 0.400 1 69 7 7 LYS CB C 34.400 0.400 1 70 7 7 LYS CD C 29.902 0.400 1 71 7 7 LYS CE C 41.975 0.400 1 72 7 7 LYS CG C 23.053 0.400 1 73 7 7 LYS N N 116.523 0.400 1 74 8 8 ASN H H 8.177 0.020 1 75 8 8 ASN HA H 4.671 0.020 1 76 8 8 ASN HB2 H 2.875 0.020 2 77 8 8 ASN HB3 H 2.767 0.020 2 78 8 8 ASN HD21 H 8.417 0.020 2 79 8 8 ASN HD22 H 6.919 0.020 2 80 8 8 ASN CA C 53.006 0.400 1 81 8 8 ASN CB C 38.836 0.400 1 82 8 8 ASN N N 114.188 0.400 1 83 8 8 ASN ND2 N 110.529 0.400 1 84 9 9 THR H H 7.080 0.020 1 85 9 9 THR HA H 4.629 0.020 1 86 9 9 THR HB H 3.739 0.020 1 87 9 9 THR HG2 H 0.810 0.020 1 88 9 9 THR CA C 61.269 0.400 1 89 9 9 THR CB C 69.803 0.400 1 90 9 9 THR CG2 C 21.197 0.400 1 91 9 9 THR N N 116.218 0.400 1 92 10 10 LEU H H 8.494 0.020 1 93 10 10 LEU HA H 4.618 0.020 1 94 10 10 LEU HB2 H 1.272 0.020 1 95 10 10 LEU HB3 H 0.798 0.020 1 96 10 10 LEU HD1 H -0.176 0.020 1 97 10 10 LEU HD2 H -0.391 0.020 1 98 10 10 LEU HG H 0.653 0.020 1 99 10 10 LEU C C 176.000 0.400 1 100 10 10 LEU CA C 51.993 0.400 1 101 10 10 LEU CB C 44.201 0.400 1 102 10 10 LEU CD1 C 24.537 0.400 1 103 10 10 LEU CD2 C 23.053 0.400 1 104 10 10 LEU CG C 26.752 0.400 1 105 10 10 LEU N N 128.215 0.400 1 106 11 11 THR H H 9.396 0.020 1 107 11 11 THR HA H 5.644 0.020 1 108 11 11 THR HB H 4.107 0.020 1 109 11 11 THR HG1 H 5.409 0.020 1 110 11 11 THR HG2 H 1.080 0.020 1 111 11 11 THR C C 174.500 0.400 1 112 11 11 THR CA C 58.100 0.400 1 113 11 11 THR CB C 72.029 0.400 1 114 11 11 THR CG2 C 21.569 0.400 1 115 11 11 THR N N 112.969 0.400 1 116 12 12 TYR H H 8.634 0.020 1 117 12 12 TYR HA H 5.492 0.020 1 118 12 12 TYR HB2 H 2.828 0.020 2 119 12 12 TYR HB3 H 2.383 0.020 2 120 12 12 TYR HD1 H 6.490 0.020 1 121 12 12 TYR HD2 H 6.490 0.020 1 122 12 12 TYR HE1 H 6.820 0.020 1 123 12 12 TYR HE2 H 6.820 0.020 1 124 12 12 TYR C C 171.700 0.400 1 125 12 12 TYR CA C 55.331 0.400 1 126 12 12 TYR CB C 41.975 0.400 1 127 12 12 TYR N N 117.848 0.400 1 128 13 13 ARG H H 7.919 0.020 1 129 13 13 ARG HA H 4.410 0.020 1 130 13 13 ARG HB2 H 1.763 0.020 2 131 13 13 ARG HB3 H 1.627 0.020 2 132 13 13 ARG HD2 H 2.755 0.020 2 133 13 13 ARG HD3 H 2.755 0.020 2 134 13 13 ARG HG2 H 1.623 0.020 2 135 13 13 ARG HG3 H 1.623 0.020 2 136 13 13 ARG C C 173.300 0.400 1 137 13 13 ARG CA C 55.332 0.400 1 138 13 13 ARG CB C 34.217 0.400 1 139 13 13 ARG CD C 42.138 0.400 1 140 13 13 ARG CG C 28.247 0.400 1 141 13 13 ARG N N 117.703 0.400 1 142 14 14 ILE H H 8.477 0.020 1 143 14 14 ILE HA H 4.948 0.020 1 144 14 14 ILE HB H 1.665 0.020 1 145 14 14 ILE HD1 H 1.016 0.020 1 146 14 14 ILE HG12 H 0.785 0.020 2 147 14 14 ILE HG13 H 1.644 0.020 2 148 14 14 ILE HG2 H -0.062 0.020 1 149 14 14 ILE C C 175.600 0.400 1 150 14 14 ILE CA C 59.985 0.400 1 151 14 14 ILE CB C 37.070 0.400 1 152 14 14 ILE CD1 C 14.519 0.400 1 153 14 14 ILE CG1 C 27.783 0.400 1 154 14 14 ILE CG2 C 16.303 0.400 1 155 14 14 ILE N N 125.776 0.400 1 156 15 15 SER H H 9.122 0.020 1 157 15 15 SER HA H 4.341 0.020 1 158 15 15 SER HB2 H 3.854 0.020 2 159 15 15 SER HB3 H 3.854 0.020 2 160 15 15 SER C C 174.500 0.400 1 161 15 15 SER CA C 58.702 0.400 1 162 15 15 SER CB C 63.866 0.400 1 163 15 15 SER N N 122.204 0.400 1 164 16 16 LYS H H 6.910 0.020 1 165 16 16 LYS HA H 4.641 0.020 1 166 16 16 LYS HB2 H 1.903 0.020 1 167 16 16 LYS HB3 H 1.806 0.020 1 168 16 16 LYS HD2 H 1.779 0.020 2 169 16 16 LYS HD3 H 1.779 0.020 2 170 16 16 LYS HE2 H 2.997 0.020 2 171 16 16 LYS HE3 H 2.997 0.020 2 172 16 16 LYS HG2 H 1.536 0.020 2 173 16 16 LYS HG3 H 1.444 0.020 2 174 16 16 LYS C C 175.000 0.400 1 175 16 16 LYS CA C 56.605 0.400 1 176 16 16 LYS CB C 36.039 0.400 1 177 16 16 LYS CD C 29.360 0.400 1 178 16 16 LYS CE C 41.993 0.400 1 179 16 16 LYS CG C 24.537 0.400 1 180 16 16 LYS N N 120.287 0.400 1 181 17 17 TYR H H 8.877 0.020 1 182 17 17 TYR HA H 4.044 0.020 1 183 17 17 TYR HB2 H 3.042 0.020 1 184 17 17 TYR HB3 H 2.619 0.020 1 185 17 17 TYR HD1 H 6.970 0.020 1 186 17 17 TYR HD2 H 6.970 0.020 1 187 17 17 TYR HE1 H 6.880 0.020 1 188 17 17 TYR HE2 H 6.880 0.020 1 189 17 17 TYR C C 174.300 0.400 1 190 17 17 TYR CA C 59.785 0.400 1 191 17 17 TYR CB C 39.007 0.400 1 192 17 17 TYR N N 122.727 0.400 1 193 18 18 THR H H 5.492 0.020 1 194 18 18 THR HA H 5.252 0.020 1 195 18 18 THR HB H 3.298 0.020 1 196 18 18 THR HG1 H 6.762 0.020 1 197 18 18 THR HG2 H 0.209 0.020 1 198 18 18 THR CA C 54.961 0.400 1 199 18 18 THR CB C 69.061 0.400 1 200 18 18 THR CG2 C 17.858 0.400 1 201 18 18 THR N N 112.359 0.400 1 202 19 19 PRO HA H 4.595 0.020 1 203 19 19 PRO HB2 H 2.207 0.020 1 204 19 19 PRO HB3 H 1.996 0.020 1 205 19 19 PRO HD2 H 4.088 0.020 2 206 19 19 PRO HD3 H 3.725 0.020 2 207 19 19 PRO HG2 H 1.989 0.020 1 208 19 19 PRO HG3 H 1.919 0.020 1 209 19 19 PRO CA C 63.124 0.400 1 210 19 19 PRO CB C 31.586 0.400 1 211 19 19 PRO CD C 50.880 0.400 1 212 19 19 PRO CG C 26.392 0.400 1 213 20 20 SER H H 8.237 0.020 1 214 20 20 SER HA H 4.128 0.020 1 215 20 20 SER HB2 H 4.066 0.020 2 216 20 20 SER HB3 H 4.013 0.020 2 217 20 20 SER C C 172.800 0.400 1 218 20 20 SER CA C 60.156 0.400 1 219 20 20 SER CB C 64.237 0.400 1 220 20 20 SER N N 114.188 0.400 1 221 21 21 MET H H 7.091 0.020 1 222 21 21 MET HA H 4.604 0.020 1 223 21 21 MET HB2 H 2.123 0.020 2 224 21 21 MET HB3 H 1.419 0.020 2 225 21 21 MET HE H 1.775 0.020 1 226 21 21 MET HG2 H 2.372 0.020 2 227 21 21 MET HG3 H 2.217 0.020 2 228 21 21 MET C C 174.300 0.400 1 229 21 21 MET CA C 54.119 0.400 1 230 21 21 MET CB C 38.405 0.400 1 231 21 21 MET CE C 17.116 0.400 1 232 21 21 MET CG C 31.586 0.400 1 233 21 21 MET N N 117.803 0.400 1 234 22 22 SER H H 8.745 0.020 1 235 22 22 SER HA H 4.401 0.020 1 236 22 22 SER HB2 H 3.864 0.020 2 237 22 22 SER HB3 H 4.165 0.020 2 238 22 22 SER C C 176.100 0.400 1 239 22 22 SER CA C 57.609 0.400 1 240 22 22 SER CB C 63.806 0.400 1 241 22 22 SER N N 117.003 0.400 1 242 23 23 SER H H 9.070 0.020 1 243 23 23 SER HA H 3.860 0.020 1 244 23 23 SER HB2 H 3.157 0.020 2 245 23 23 SER HB3 H 3.157 0.020 2 246 23 23 SER CA C 61.100 0.400 1 247 23 23 SER CB C 61.408 0.400 1 248 23 23 SER N N 122.317 0.400 1 249 24 24 VAL H H 7.361 0.020 1 250 24 24 VAL HA H 3.887 0.020 1 251 24 24 VAL HB H 1.950 0.020 1 252 24 24 VAL HG1 H 0.961 0.020 2 253 24 24 VAL HG2 H 0.926 0.020 2 254 24 24 VAL C C 178.600 0.400 1 255 24 24 VAL CA C 65.100 0.400 1 256 24 24 VAL CB C 31.506 0.400 1 257 24 24 VAL CG1 C 21.197 0.400 1 258 24 24 VAL CG2 C 21.026 0.400 1 259 24 24 VAL N N 119.067 0.400 1 260 25 25 GLU H H 7.298 0.020 1 261 25 25 GLU HA H 4.045 0.020 1 262 25 25 GLU HB2 H 2.169 0.020 2 263 25 25 GLU HB3 H 2.082 0.020 2 264 25 25 GLU HG2 H 2.325 0.020 2 265 25 25 GLU HG3 H 2.137 0.020 2 266 25 25 GLU C C 178.300 0.400 1 267 25 25 GLU CA C 59.043 0.400 1 268 25 25 GLU CB C 30.102 0.400 1 269 25 25 GLU CG C 37.523 0.400 1 270 25 25 GLU N N 120.902 0.400 1 271 26 26 VAL H H 7.913 0.020 1 272 26 26 VAL HA H 3.380 0.020 1 273 26 26 VAL HB H 2.408 0.020 1 274 26 26 VAL HG1 H 0.898 0.020 2 275 26 26 VAL HG2 H 0.928 0.020 2 276 26 26 VAL C C 177.200 0.400 1 277 26 26 VAL CA C 66.704 0.400 1 278 26 26 VAL CB C 31.004 0.400 1 279 26 26 VAL CG1 C 23.424 0.400 1 280 26 26 VAL CG2 C 21.535 0.400 1 281 26 26 VAL N N 120.702 0.400 1 282 27 27 ASP H H 8.681 0.020 1 283 27 27 ASP HA H 4.208 0.020 1 284 27 27 ASP HB2 H 2.878 0.020 2 285 27 27 ASP HB3 H 2.561 0.020 2 286 27 27 ASP C C 179.000 0.400 1 287 27 27 ASP CA C 57.559 0.400 1 288 27 27 ASP CB C 39.749 0.400 1 289 27 27 ASP N N 118.762 0.400 1 290 28 28 LYS H H 7.825 0.020 1 291 28 28 LYS HA H 4.152 0.020 1 292 28 28 LYS HB2 H 1.946 0.020 2 293 28 28 LYS HB3 H 1.946 0.020 2 294 28 28 LYS HD2 H 1.734 0.020 2 295 28 28 LYS HD3 H 1.624 0.020 2 296 28 28 LYS HE2 H 2.928 0.020 2 297 28 28 LYS HE3 H 2.928 0.020 2 298 28 28 LYS HG2 H 1.537 0.020 2 299 28 28 LYS HG3 H 1.490 0.020 2 300 28 28 LYS C C 177.700 0.400 1 301 28 28 LYS CA C 58.672 0.400 1 302 28 28 LYS CB C 31.957 0.400 1 303 28 28 LYS CD C 28.618 0.400 1 304 28 28 LYS CE C 41.804 0.400 1 305 28 28 LYS CG C 24.537 0.400 1 306 28 28 LYS N N 120.287 0.400 1 307 29 29 ALA H H 8.532 0.020 1 308 29 29 ALA HA H 4.093 0.020 1 309 29 29 ALA HB H 1.449 0.020 1 310 29 29 ALA C C 179.600 0.400 1 311 29 29 ALA CA C 55.903 0.400 1 312 29 29 ALA CB C 18.600 0.400 1 313 29 29 ALA N N 122.422 0.400 1 314 30 30 VAL H H 8.280 0.020 1 315 30 30 VAL HA H 3.505 0.020 1 316 30 30 VAL HB H 2.242 0.020 1 317 30 30 VAL HG1 H 0.996 0.020 2 318 30 30 VAL HG2 H 0.736 0.020 2 319 30 30 VAL C C 176.600 0.400 1 320 30 30 VAL CA C 67.105 0.400 1 321 30 30 VAL CB C 31.284 0.400 1 322 30 30 VAL CG1 C 22.682 0.400 1 323 30 30 VAL CG2 C 21.569 0.400 1 324 30 30 VAL N N 115.408 0.400 1 325 31 31 GLU H H 8.170 0.020 1 326 31 31 GLU HA H 3.704 0.020 1 327 31 31 GLU HB2 H 2.227 0.020 2 328 31 31 GLU HB3 H 2.166 0.020 2 329 31 31 GLU HG2 H 2.331 0.020 2 330 31 31 GLU HG3 H 2.162 0.020 2 331 31 31 GLU C C 179.200 0.400 1 332 31 31 GLU CA C 60.156 0.400 1 333 31 31 GLU CB C 29.631 0.400 1 334 31 31 GLU CG C 36.410 0.400 1 335 31 31 GLU N N 119.677 0.400 1 336 32 32 MET H H 8.659 0.020 1 337 32 32 MET HA H 4.061 0.020 1 338 32 32 MET HB2 H 2.232 0.020 1 339 32 32 MET HB3 H 1.971 0.020 1 340 32 32 MET HE H 1.628 0.020 1 341 32 32 MET HG2 H 2.926 0.020 2 342 32 32 MET HG3 H 2.837 0.020 2 343 32 32 MET C C 178.900 0.400 1 344 32 32 MET CA C 59.414 0.400 1 345 32 32 MET CB C 33.555 0.400 1 346 32 32 MET CE C 16.203 0.400 1 347 32 32 MET CG C 31.940 0.400 1 348 32 32 MET N N 117.238 0.400 1 349 33 33 ALA H H 8.370 0.020 1 350 33 33 ALA HA H 3.933 0.020 1 351 33 33 ALA HB H 1.379 0.020 1 352 33 33 ALA C C 178.100 0.400 1 353 33 33 ALA CA C 55.332 0.400 1 354 33 33 ALA CB C 18.229 0.400 1 355 33 33 ALA N N 124.100 0.400 1 356 34 34 LEU H H 7.975 0.020 1 357 34 34 LEU HA H 3.693 0.020 1 358 34 34 LEU HB2 H 1.264 0.020 2 359 34 34 LEU HB3 H 0.411 0.020 2 360 34 34 LEU HD1 H -0.900 0.020 2 361 34 34 LEU HD2 H -1.308 0.020 2 362 34 34 LEU HG H 0.747 0.020 1 363 34 34 LEU C C 179.500 0.400 1 364 34 34 LEU CA C 57.559 0.400 1 365 34 34 LEU CB C 40.120 0.400 1 366 34 34 LEU CD1 C 24.166 0.400 1 367 34 34 LEU CD2 C 18.971 0.400 1 368 34 34 LEU CG C 24.900 0.400 1 369 34 34 LEU N N 117.703 0.400 1 370 35 35 GLN H H 8.191 0.020 1 371 35 35 GLN HA H 4.210 0.020 1 372 35 35 GLN HB2 H 2.215 0.020 1 373 35 35 GLN HB3 H 2.091 0.020 1 374 35 35 GLN HE21 H 6.809 0.020 2 375 35 35 GLN HE22 H 7.513 0.020 2 376 35 35 GLN HG2 H 2.546 0.020 2 377 35 35 GLN HG3 H 2.457 0.020 2 378 35 35 GLN C C 178.400 0.400 1 379 35 35 GLN CA C 57.559 0.400 1 380 35 35 GLN CB C 27.505 0.400 1 381 35 35 GLN CG C 34.003 0.400 1 382 35 35 GLN N N 118.152 0.400 1 383 36 36 ALA H H 7.588 0.020 1 384 36 36 ALA HA H 4.095 0.020 1 385 36 36 ALA HB H 1.213 0.020 1 386 36 36 ALA C C 179.400 0.400 1 387 36 36 ALA CA C 54.961 0.400 1 388 36 36 ALA CB C 16.745 0.400 1 389 36 36 ALA N N 121.507 0.400 1 390 37 37 TRP H H 6.884 0.020 1 391 37 37 TRP HA H 4.602 0.020 1 392 37 37 TRP HB2 H 3.090 0.020 2 393 37 37 TRP HB3 H 3.090 0.020 2 394 37 37 TRP HD1 H 7.283 0.020 1 395 37 37 TRP HE1 H 10.587 0.020 1 396 37 37 TRP HH2 H 6.881 0.020 1 397 37 37 TRP HZ2 H 7.210 0.020 1 398 37 37 TRP HZ3 H 7.396 0.020 1 399 37 37 TRP C C 178.700 0.400 1 400 37 37 TRP CA C 59.414 0.400 1 401 37 37 TRP CB C 29.731 0.400 1 402 37 37 TRP N N 116.628 0.400 1 403 38 38 SER H H 8.638 0.020 1 404 38 38 SER HA H 4.361 0.020 1 405 38 38 SER HB2 H 4.047 0.020 2 406 38 38 SER HB3 H 4.306 0.020 2 407 38 38 SER C C 175.200 0.400 1 408 38 38 SER CA C 60.898 0.400 1 409 38 38 SER CB C 63.124 0.400 1 410 38 38 SER N N 123.900 0.400 1 411 39 39 SER H H 7.866 0.020 1 412 39 39 SER HA H 4.233 0.020 1 413 39 39 SER HB2 H 4.051 0.020 2 414 39 39 SER HB3 H 3.964 0.020 2 415 39 39 SER C C 174.500 0.400 1 416 39 39 SER CA C 60.898 0.400 1 417 39 39 SER CB C 63.495 0.400 1 418 39 39 SER N N 112.969 0.400 1 419 40 40 ALA H H 7.643 0.020 1 420 40 40 ALA HA H 4.655 0.020 1 421 40 40 ALA HB H 1.616 0.020 1 422 40 40 ALA C C 177.300 0.400 1 423 40 40 ALA CA C 52.905 0.400 1 424 40 40 ALA CB C 22.682 0.400 1 425 40 40 ALA N N 121.507 0.400 1 426 41 41 VAL H H 7.423 0.020 1 427 41 41 VAL HA H 5.249 0.020 1 428 41 41 VAL HB H 2.081 0.020 1 429 41 41 VAL HG1 H 1.294 0.020 2 430 41 41 VAL HG2 H 0.811 0.020 2 431 41 41 VAL C C 174.300 0.400 1 432 41 41 VAL CA C 57.188 0.400 1 433 41 41 VAL CB C 34.926 0.400 1 434 41 41 VAL CG1 C 25.650 0.400 1 435 41 41 VAL CG2 C 17.487 0.400 1 436 41 41 VAL N N 109.004 0.400 1 437 42 42 PRO HA H 4.577 0.020 1 438 42 42 PRO HB2 H 2.313 0.020 2 439 42 42 PRO HB3 H 2.313 0.020 2 440 42 42 PRO HD2 H 3.350 0.020 1 441 42 42 PRO HD3 H 3.245 0.020 1 442 42 42 PRO HG2 H 1.932 0.020 2 443 42 42 PRO HG3 H 1.793 0.020 2 444 42 42 PRO CA C 62.011 0.400 1 445 42 42 PRO CB C 27.876 0.400 1 446 42 42 PRO CD C 50.884 0.400 1 447 42 42 PRO CG C 27.466 0.400 1 448 43 43 LEU H H 7.895 0.020 1 449 43 43 LEU HA H 4.746 0.020 1 450 43 43 LEU HB2 H 0.393 0.020 2 451 43 43 LEU HB3 H 0.872 0.020 2 452 43 43 LEU HD1 H -0.012 0.020 2 453 43 43 LEU HD2 H 0.392 0.020 2 454 43 43 LEU HG H 0.800 0.020 1 455 43 43 LEU C C 175.700 0.400 1 456 43 43 LEU CA C 53.106 0.400 1 457 43 43 LEU CB C 45.606 0.400 1 458 43 43 LEU CD1 C 25.279 0.400 1 459 43 43 LEU CD2 C 22.682 0.400 1 460 43 43 LEU CG C 26.763 0.400 1 461 43 43 LEU N N 122.422 0.400 1 462 44 44 SER H H 7.876 0.020 1 463 44 44 SER HA H 4.492 0.020 1 464 44 44 SER HB2 H 3.620 0.020 2 465 44 44 SER HB3 H 3.548 0.020 2 466 44 44 SER C C 171.000 0.400 1 467 44 44 SER CA C 56.074 0.400 1 468 44 44 SER CB C 64.979 0.400 1 469 44 44 SER N N 115.713 0.400 1 470 45 45 PHE H H 8.475 0.020 1 471 45 45 PHE HA H 5.612 0.020 1 472 45 45 PHE HB2 H 2.762 0.020 2 473 45 45 PHE HB3 H 2.666 0.020 2 474 45 45 PHE HD1 H 6.805 0.020 1 475 45 45 PHE HD2 H 6.805 0.020 1 476 45 45 PHE HE1 H 6.758 0.020 1 477 45 45 PHE HE2 H 6.758 0.020 1 478 45 45 PHE C C 175.900 0.400 1 479 45 45 PHE CA C 56.074 0.400 1 480 45 45 PHE CB C 41.604 0.400 1 481 45 45 PHE N N 120.592 0.400 1 482 46 46 VAL H H 8.966 0.020 1 483 46 46 VAL HA H 4.150 0.020 1 484 46 46 VAL HB H 1.579 0.020 1 485 46 46 VAL HG1 H 0.685 0.020 2 486 46 46 VAL HG2 H 0.677 0.020 2 487 46 46 VAL C C 173.100 0.400 1 488 46 46 VAL CA C 60.898 0.400 1 489 46 46 VAL CB C 35.297 0.400 1 490 46 46 VAL CG1 C 20.454 0.400 1 491 46 46 VAL CG2 C 20.455 0.400 1 492 46 46 VAL N N 125.471 0.400 1 493 47 47 ARG H H 8.443 0.020 1 494 47 47 ARG HA H 3.299 0.020 1 495 47 47 ARG HB2 H 1.413 0.020 2 496 47 47 ARG HB3 H 1.251 0.020 2 497 47 47 ARG HD2 H 3.007 0.020 2 498 47 47 ARG HD3 H 2.911 0.020 2 499 47 47 ARG HG2 H 1.032 0.020 2 500 47 47 ARG HG3 H 0.940 0.020 2 501 47 47 ARG C C 176.400 0.400 1 502 47 47 ARG CA C 55.332 0.400 1 503 47 47 ARG CB C 30.102 0.400 1 504 47 47 ARG CD C 43.486 0.400 1 505 47 47 ARG CG C 27.134 0.400 1 506 47 47 ARG N N 129.740 0.400 1 507 48 48 ILE H H 8.313 0.020 1 508 48 48 ILE HA H 4.679 0.020 1 509 48 48 ILE HB H 1.984 0.020 1 510 48 48 ILE HD1 H 0.621 0.020 1 511 48 48 ILE HG12 H 1.018 0.020 2 512 48 48 ILE HG13 H 0.802 0.020 2 513 48 48 ILE HG2 H 0.758 0.020 1 514 48 48 ILE C C 175.300 0.400 1 515 48 48 ILE CA C 59.179 0.400 1 516 48 48 ILE CB C 40.491 0.400 1 517 48 48 ILE CD1 C 13.033 0.400 1 518 48 48 ILE CG1 C 25.650 0.400 1 519 48 48 ILE CG2 C 16.745 0.400 1 520 48 48 ILE N N 120.920 0.400 1 521 49 49 ASN H H 8.647 0.020 1 522 49 49 ASN HA H 4.803 0.020 1 523 49 49 ASN HB2 H 2.824 0.020 2 524 49 49 ASN HB3 H 2.606 0.020 2 525 49 49 ASN HD21 H 6.790 0.020 2 526 49 49 ASN HD22 H 7.491 0.020 2 527 49 49 ASN CA C 53.106 0.400 1 528 49 49 ASN CB C 40.120 0.400 1 529 49 49 ASN ND2 N 112.700 0.400 1 530 50 50 SER H H 7.465 0.020 1 531 50 50 SER HA H 4.263 0.020 1 532 50 50 SER HB2 H 3.687 0.020 2 533 50 50 SER HB3 H 3.687 0.020 2 534 50 50 SER C C 172.500 0.400 1 535 50 50 SER CA C 57.017 0.400 1 536 50 50 SER CB C 64.608 0.400 1 537 50 50 SER N N 112.054 0.400 1 538 51 51 GLY H H 8.439 0.020 1 539 51 51 GLY HA2 H 3.688 0.020 2 540 51 51 GLY HA3 H 4.007 0.020 2 541 51 51 GLY C C 172.600 0.400 1 542 51 51 GLY CA C 44.201 0.400 1 543 51 51 GLY N N 108.090 0.400 1 544 52 52 GLU H H 8.291 0.020 1 545 52 52 GLU HA H 4.337 0.020 1 546 52 52 GLU HB2 H 1.834 0.020 2 547 52 52 GLU HB3 H 1.792 0.020 2 548 52 52 GLU HG2 H 2.121 0.020 2 549 52 52 GLU HG3 H 2.121 0.020 2 550 52 52 GLU C C 175.300 0.400 1 551 52 52 GLU CA C 55.703 0.400 1 552 52 52 GLU CB C 29.233 0.400 1 553 52 52 GLU CG C 35.668 0.400 1 554 52 52 GLU N N 119.900 0.400 1 555 53 53 ALA H H 7.946 0.020 1 556 53 53 ALA HA H 4.372 0.020 1 557 53 53 ALA HB H 0.922 0.020 1 558 53 53 ALA C C 175.900 0.400 1 559 53 53 ALA CA C 49.396 0.400 1 560 53 53 ALA CB C 21.100 0.400 1 561 53 53 ALA N N 131.875 0.400 1 562 54 54 ASP H H 8.347 0.020 1 563 54 54 ASP HA H 4.329 0.020 1 564 54 54 ASP HB2 H 2.755 0.020 2 565 54 54 ASP HB3 H 2.260 0.020 2 566 54 54 ASP C C 176.900 0.400 1 567 54 54 ASP CA C 58.672 0.400 1 568 54 54 ASP CB C 41.233 0.400 1 569 54 54 ASP N N 121.202 0.400 1 570 55 55 ILE H H 8.765 0.020 1 571 55 55 ILE HA H 4.093 0.020 1 572 55 55 ILE HB H 1.769 0.020 1 573 55 55 ILE HD1 H 0.476 0.020 1 574 55 55 ILE HG12 H 1.273 0.020 2 575 55 55 ILE HG13 H 1.143 0.020 2 576 55 55 ILE HG2 H 0.852 0.020 1 577 55 55 ILE C C 174.300 0.400 1 578 55 55 ILE CA C 60.527 0.400 1 579 55 55 ILE CB C 38.265 0.400 1 580 55 55 ILE CD1 C 12.864 0.400 1 581 55 55 ILE CG1 C 26.092 0.400 1 582 55 55 ILE CG2 C 14.419 0.400 1 583 55 55 ILE N N 123.946 0.400 1 584 56 56 MET H H 7.191 0.020 1 585 56 56 MET HA H 5.154 0.020 1 586 56 56 MET HB2 H 2.055 0.020 2 587 56 56 MET HB3 H 1.955 0.020 2 588 56 56 MET HE H 2.116 0.020 1 589 56 56 MET HG2 H 2.776 0.020 2 590 56 56 MET HG3 H 2.634 0.020 2 591 56 56 MET C C 176.600 0.400 1 592 56 56 MET CA C 52.735 0.400 1 593 56 56 MET CB C 30.473 0.400 1 594 56 56 MET CE C 16.374 0.400 1 595 56 56 MET CG C 31.586 0.400 1 596 56 56 MET N N 125.166 0.400 1 597 57 57 ILE H H 9.052 0.020 1 598 57 57 ILE HA H 5.210 0.020 1 599 57 57 ILE HB H 1.793 0.020 1 600 57 57 ILE HD1 H 0.872 0.020 1 601 57 57 ILE HG12 H 1.815 0.020 2 602 57 57 ILE HG13 H 0.962 0.020 2 603 57 57 ILE HG2 H 0.818 0.020 1 604 57 57 ILE C C 174.300 0.400 1 605 57 57 ILE CA C 59.785 0.400 1 606 57 57 ILE CB C 40.120 0.400 1 607 57 57 ILE CD1 C 17.116 0.400 1 608 57 57 ILE CG1 C 28.514 0.400 1 609 57 57 ILE CG2 C 18.600 0.400 1 610 57 57 ILE N N 125.941 0.400 1 611 58 58 SER H H 8.613 0.020 1 612 58 58 SER HA H 5.010 0.020 1 613 58 58 SER HB2 H 3.976 0.020 2 614 58 58 SER HB3 H 3.583 0.020 2 615 58 58 SER C C 172.200 0.400 1 616 58 58 SER CA C 56.445 0.400 1 617 58 58 SER CB C 64.237 0.400 1 618 58 58 SER N N 115.713 0.400 1 619 59 59 PHE H H 7.108 0.020 1 620 59 59 PHE HA H 5.121 0.020 1 621 59 59 PHE HB2 H 2.557 0.020 2 622 59 59 PHE HB3 H 2.557 0.020 2 623 59 59 PHE HD1 H 6.835 0.020 1 624 59 59 PHE HD2 H 6.835 0.020 1 625 59 59 PHE HE1 H 7.059 0.020 1 626 59 59 PHE HE2 H 7.059 0.020 1 627 59 59 PHE C C 175.300 0.400 1 628 59 59 PHE CA C 56.074 0.400 1 629 59 59 PHE CB C 38.636 0.400 1 630 59 59 PHE N N 121.812 0.400 1 631 60 60 GLU H H 8.881 0.020 1 632 60 60 GLU HA H 4.805 0.020 1 633 60 60 GLU HB2 H 1.436 0.020 2 634 60 60 GLU HB3 H 0.636 0.020 2 635 60 60 GLU HG2 H 1.642 0.020 2 636 60 60 GLU HG3 H 1.157 0.020 2 637 60 60 GLU C C 174.600 0.400 1 638 60 60 GLU CA C 53.106 0.400 1 639 60 60 GLU CB C 32.301 0.400 1 640 60 60 GLU CG C 32.812 0.400 1 641 60 60 GLU N N 119.982 0.400 1 642 61 61 ASN H H 9.457 0.020 1 643 61 61 ASN HA H 5.218 0.020 1 644 61 61 ASN HB2 H 2.697 0.020 1 645 61 61 ASN HB3 H 2.591 0.020 1 646 61 61 ASN HD21 H 7.760 0.020 2 647 61 61 ASN HD22 H 7.081 0.020 2 648 61 61 ASN C C 175.500 0.400 1 649 61 61 ASN CA C 51.993 0.400 1 650 61 61 ASN CB C 41.604 0.400 1 651 61 61 ASN N N 120.287 0.400 1 652 61 61 ASN ND2 N 114.500 0.400 1 653 62 62 GLY H H 9.151 0.020 1 654 62 62 GLY HA2 H 3.823 0.020 2 655 62 62 GLY HA3 H 3.736 0.020 2 656 62 62 GLY C C 175.700 0.400 1 657 62 62 GLY CA C 46.799 0.400 1 658 62 62 GLY N N 108.699 0.400 1 659 63 63 ASP H H 9.246 0.020 1 660 63 63 ASP HA H 4.454 0.020 1 661 63 63 ASP HB2 H 3.062 0.020 1 662 63 63 ASP HB3 H 2.552 0.020 1 663 63 63 ASP C C 174.900 0.400 1 664 63 63 ASP CA C 54.590 0.400 1 665 63 63 ASP CB C 39.920 0.400 1 666 63 63 ASP N N 130.960 0.400 1 667 64 64 HIS H H 8.934 0.020 1 668 64 64 HIS HA H 5.085 0.020 1 669 64 64 HIS HB2 H 3.426 0.020 1 670 64 64 HIS HB3 H 2.715 0.020 1 671 64 64 HIS HD1 H 11.940 0.020 1 672 64 64 HIS HD2 H 6.285 0.020 1 673 64 64 HIS HE1 H 7.229 0.020 1 674 64 64 HIS C C 174.900 0.400 1 675 64 64 HIS CA C 54.219 0.400 1 676 64 64 HIS CB C 27.876 0.400 1 677 64 64 HIS N N 123.031 0.400 1 678 64 64 HIS ND1 N 172.500 0.400 1 679 64 64 HIS NE2 N 206.500 0.400 1 680 65 65 GLY H H 7.805 0.020 1 681 65 65 GLY HA2 H 3.628 0.020 2 682 65 65 GLY HA3 H 4.113 0.020 2 683 65 65 GLY C C 173.900 0.400 1 684 65 65 GLY CA C 46.057 0.400 1 685 65 65 GLY N N 107.785 0.400 1 686 66 66 ASP H H 6.937 0.020 1 687 66 66 ASP HA H 4.786 0.020 1 688 66 66 ASP HB2 H 3.297 0.020 2 689 66 66 ASP HB3 H 2.711 0.020 2 690 66 66 ASP C C 176.100 0.400 1 691 66 66 ASP CA C 51.612 0.400 1 692 66 66 ASP CB C 40.825 0.400 1 693 66 66 ASP N N 116.628 0.400 1 694 67 67 SER H H 8.007 0.020 1 695 67 67 SER HA H 3.946 0.020 1 696 67 67 SER HB2 H 3.460 0.020 2 697 67 67 SER HB3 H 3.253 0.020 2 698 67 67 SER C C 171.900 0.400 1 699 67 67 SER CA C 59.043 0.400 1 700 67 67 SER CB C 62.382 0.400 1 701 67 67 SER N N 111.139 0.400 1 702 68 68 TYR H H 7.419 0.020 1 703 68 68 TYR HA H 4.634 0.020 1 704 68 68 TYR HB2 H 2.318 0.020 2 705 68 68 TYR HB3 H 1.694 0.020 2 706 68 68 TYR HD1 H 6.523 0.020 1 707 68 68 TYR HD2 H 6.523 0.020 1 708 68 68 TYR HE1 H 6.572 0.020 1 709 68 68 TYR HE2 H 6.572 0.020 1 710 68 68 TYR C C 179.500 0.400 1 711 68 68 TYR CA C 54.219 0.400 1 712 68 68 TYR CB C 38.303 0.400 1 713 68 68 TYR N N 119.677 0.400 1 714 69 69 PRO HA H 4.353 0.020 1 715 69 69 PRO HB2 H 1.767 0.020 2 716 69 69 PRO HB3 H 1.767 0.020 2 717 69 69 PRO HD2 H 3.426 0.020 2 718 69 69 PRO HD3 H 3.126 0.020 2 719 69 69 PRO HG2 H 1.910 0.020 2 720 69 69 PRO HG3 H 1.910 0.020 2 721 69 69 PRO CA C 63.003 0.400 1 722 69 69 PRO CB C 31.586 0.400 1 723 69 69 PRO CD C 49.025 0.400 1 724 69 69 PRO CG C 27.224 0.400 1 725 70 70 PHE H H 7.980 0.020 1 726 70 70 PHE HA H 4.810 0.020 1 727 70 70 PHE HB2 H 3.889 0.020 2 728 70 70 PHE HB3 H 2.876 0.020 2 729 70 70 PHE HD1 H 6.804 0.020 1 730 70 70 PHE HD2 H 6.804 0.020 1 731 70 70 PHE HE1 H 0.839 0.020 1 732 70 70 PHE HE2 H 0.839 0.020 1 733 70 70 PHE C C 176.000 0.400 1 734 70 70 PHE CA C 57.522 0.400 1 735 70 70 PHE CB C 39.007 0.400 1 736 70 70 PHE N N 120.592 0.400 1 737 71 71 ASP H H 8.090 0.020 1 738 71 71 ASP HA H 4.656 0.020 1 739 71 71 ASP HB2 H 3.032 0.020 1 740 71 71 ASP HB3 H 2.606 0.020 1 741 71 71 ASP C C 176.800 0.400 1 742 71 71 ASP CA C 53.241 0.400 1 743 71 71 ASP CB C 41.100 0.400 1 744 71 71 ASP N N 116.018 0.400 1 745 72 72 GLY H H 8.051 0.020 1 746 72 72 GLY HA2 H 3.564 0.020 2 747 72 72 GLY HA3 H 4.417 0.020 2 748 72 72 GLY C C 169.600 0.400 1 749 72 72 GLY CA C 44.201 0.400 1 750 72 72 GLY N N 108.699 0.400 1 751 73 73 PRO HA H 3.836 0.020 1 752 73 73 PRO HB2 H 2.183 0.020 1 753 73 73 PRO HB3 H 1.673 0.020 1 754 73 73 PRO HD2 H 3.527 0.020 2 755 73 73 PRO HD3 H 3.527 0.020 2 756 73 73 PRO HG2 H 2.031 0.020 2 757 73 73 PRO HG3 H 1.876 0.020 2 758 73 73 PRO CA C 63.866 0.400 1 759 73 73 PRO CB C 31.586 0.400 1 760 73 73 PRO CD C 49.025 0.400 1 761 73 73 PRO CG C 27.220 0.400 1 762 74 74 ARG H H 11.766 0.020 1 763 74 74 ARG HA H 3.143 0.020 1 764 74 74 ARG HB2 H 2.138 0.020 2 765 74 74 ARG HB3 H 1.913 0.020 2 766 74 74 ARG HD2 H 3.175 0.020 2 767 74 74 ARG HD3 H 3.175 0.020 2 768 74 74 ARG HG2 H 1.523 0.020 2 769 74 74 ARG HG3 H 1.454 0.020 2 770 74 74 ARG C C 175.100 0.400 1 771 74 74 ARG CA C 56.445 0.400 1 772 74 74 ARG CB C 26.392 0.400 1 773 74 74 ARG CD C 42.717 0.400 1 774 74 74 ARG CG C 28.247 0.400 1 775 74 74 ARG N N 123.364 0.400 1 776 75 75 GLY H H 8.384 0.020 1 777 75 75 GLY HA2 H 3.440 0.020 2 778 75 75 GLY HA3 H 4.060 0.020 2 779 75 75 GLY C C 174.900 0.400 1 780 75 75 GLY CA C 46.057 0.400 1 781 75 75 GLY N N 112.664 0.400 1 782 76 76 THR H H 10.319 0.020 1 783 76 76 THR HA H 4.019 0.020 1 784 76 76 THR HB H 4.269 0.020 1 785 76 76 THR HG2 H 1.450 0.020 1 786 76 76 THR CA C 64.336 0.400 1 787 76 76 THR CB C 69.201 0.400 1 788 76 76 THR CG2 C 22.682 0.400 1 789 76 76 THR N N 123.641 0.400 1 790 77 77 LEU H H 8.285 0.020 1 791 77 77 LEU HA H 4.232 0.020 1 792 77 77 LEU HB2 H 1.189 0.020 1 793 77 77 LEU HB3 H 1.060 0.020 1 794 77 77 LEU HD1 H -0.460 0.020 2 795 77 77 LEU HD2 H -0.858 0.020 2 796 77 77 LEU HG H 1.175 0.020 1 797 77 77 LEU C C 175.100 0.400 1 798 77 77 LEU CA C 55.332 0.400 1 799 77 77 LEU CB C 44.201 0.400 1 800 77 77 LEU CD1 C 24.537 0.400 1 801 77 77 LEU CD2 C 19.342 0.400 1 802 77 77 LEU CG C 25.179 0.400 1 803 77 77 LEU N N 126.000 0.400 1 804 78 78 ALA H H 7.459 0.020 1 805 78 78 ALA HA H 4.780 0.020 1 806 78 78 ALA HB H 1.200 0.020 1 807 78 78 ALA C C 175.100 0.400 1 808 78 78 ALA CA C 51.621 0.400 1 809 78 78 ALA CB C 22.311 0.400 1 810 78 78 ALA N N 114.493 0.400 1 811 79 79 HIS H H 8.942 0.020 1 812 79 79 HIS HA H 4.757 0.020 1 813 79 79 HIS HB2 H 2.997 0.020 1 814 79 79 HIS HB3 H 2.595 0.020 1 815 79 79 HIS HD2 H 6.215 0.020 1 816 79 79 HIS HE1 H 8.072 0.020 1 817 79 79 HIS C C 171.500 0.400 1 818 79 79 HIS CA C 54.590 0.400 1 819 79 79 HIS CB C 30.473 0.400 1 820 79 79 HIS N N 115.408 0.400 1 821 79 79 HIS ND1 N 177.900 0.400 1 822 79 79 HIS NE2 N 199.301 0.400 1 823 80 80 ALA H H 7.791 0.020 1 824 80 80 ALA HA H 4.951 0.020 1 825 80 80 ALA HB H 1.168 0.020 1 826 80 80 ALA C C 176.100 0.400 1 827 80 80 ALA CA C 49.396 0.400 1 828 80 80 ALA CB C 24.166 0.400 1 829 80 80 ALA N N 119.372 0.400 1 830 81 81 PHE H H 7.770 0.020 1 831 81 81 PHE HA H 4.314 0.020 1 832 81 81 PHE HB2 H 3.093 0.020 2 833 81 81 PHE HB3 H 2.852 0.020 2 834 81 81 PHE HD1 H 6.992 0.020 1 835 81 81 PHE HD2 H 6.992 0.020 1 836 81 81 PHE HE1 H 6.742 0.020 1 837 81 81 PHE HE2 H 6.742 0.020 1 838 81 81 PHE C C 174.700 0.400 1 839 81 81 PHE CA C 56.445 0.400 1 840 81 81 PHE CB C 41.183 0.400 1 841 81 81 PHE N N 119.372 0.400 1 842 82 82 ALA H H 8.046 0.020 1 843 82 82 ALA HA H 4.184 0.020 1 844 82 82 ALA HB H 1.165 0.020 1 845 82 82 ALA C C 174.500 0.400 1 846 82 82 ALA CA C 50.138 0.400 1 847 82 82 ALA CB C 16.745 0.400 1 848 82 82 ALA N N 122.422 0.400 1 849 83 83 PRO HA H 2.837 0.020 1 850 83 83 PRO HB2 H 0.593 0.020 2 851 83 83 PRO HB3 H -0.249 0.020 2 852 83 83 PRO HD2 H 3.311 0.020 2 853 83 83 PRO HD3 H 3.094 0.020 2 854 83 83 PRO HG2 H 1.520 0.020 2 855 83 83 PRO HG3 H 1.153 0.020 2 856 83 83 PRO CA C 63.866 0.400 1 857 83 83 PRO CB C 31.215 0.400 1 858 83 83 PRO CD C 49.205 0.400 1 859 83 83 PRO CG C 26.902 0.400 1 860 84 84 GLY H H 5.413 0.020 1 861 84 84 GLY HA2 H 3.397 0.020 2 862 84 84 GLY HA3 H 3.992 0.020 2 863 84 84 GLY CA C 43.459 0.400 1 864 84 84 GLY N N 105.955 0.400 1 865 85 85 GLU H H 8.374 0.020 1 866 85 85 GLU HA H 4.251 0.020 1 867 85 85 GLU HB2 H 2.069 0.020 2 868 85 85 GLU HB3 H 2.069 0.020 2 869 85 85 GLU HG2 H 2.263 0.020 2 870 85 85 GLU HG3 H 2.263 0.020 2 871 85 85 GLU C C 177.900 0.400 1 872 85 85 GLU CA C 56.074 0.400 1 873 85 85 GLU CB C 30.473 0.400 1 874 85 85 GLU CG C 36.039 0.400 1 875 85 85 GLU N N 117.848 0.400 1 876 86 86 GLY H H 8.936 0.020 1 877 86 86 GLY HA2 H 3.686 0.020 2 878 86 86 GLY HA3 H 3.833 0.020 2 879 86 86 GLY C C 174.900 0.400 1 880 86 86 GLY CA C 46.799 0.400 1 881 86 86 GLY N N 112.054 0.400 1 882 87 87 LEU H H 9.054 0.020 1 883 87 87 LEU HA H 4.053 0.020 1 884 87 87 LEU HB2 H 1.094 0.020 1 885 87 87 LEU HB3 H 0.627 0.020 1 886 87 87 LEU HD1 H 0.570 0.020 2 887 87 87 LEU HD2 H 0.471 0.020 2 888 87 87 LEU HG H 1.117 0.020 1 889 87 87 LEU C C 176.000 0.400 1 890 87 87 LEU CA C 55.803 0.400 1 891 87 87 LEU CB C 41.598 0.400 1 892 87 87 LEU CD1 C 23.905 0.400 1 893 87 87 LEU CD2 C 23.704 0.400 1 894 87 87 LEU CG C 26.603 0.400 1 895 87 87 LEU N N 134.314 0.400 1 896 88 88 GLY H H 7.512 0.020 1 897 88 88 GLY HA2 H 3.003 0.020 2 898 88 88 GLY HA3 H 3.733 0.020 2 899 88 88 GLY C C 174.800 0.400 1 900 88 88 GLY CA C 47.170 0.400 1 901 88 88 GLY N N 101.686 0.400 1 902 89 89 GLY H H 7.610 0.020 1 903 89 89 GLY HA2 H 4.054 0.020 2 904 89 89 GLY HA3 H 4.533 0.020 2 905 89 89 GLY C C 169.600 0.400 1 906 89 89 GLY CA C 46.057 0.400 1 907 89 89 GLY N N 119.067 0.400 1 908 90 90 ASP H H 8.297 0.020 1 909 90 90 ASP HA H 4.747 0.020 1 910 90 90 ASP HB2 H 3.046 0.020 2 911 90 90 ASP HB3 H 2.703 0.020 2 912 90 90 ASP C C 175.800 0.400 1 913 90 90 ASP CA C 54.590 0.400 1 914 90 90 ASP CB C 39.436 0.400 1 915 90 90 ASP N N 117.848 0.400 1 916 91 91 THR H H 8.460 0.020 1 917 91 91 THR HA H 4.400 0.020 1 918 91 91 THR HB H 3.514 0.020 1 919 91 91 THR HG1 H 2.531 0.020 1 920 91 91 THR HG2 H 0.350 0.020 1 921 91 91 THR C C 172.400 0.400 1 922 91 91 THR CA C 61.640 0.400 1 923 91 91 THR CB C 72.029 0.400 1 924 91 91 THR CG2 C 20.826 0.400 1 925 91 91 THR N N 111.139 0.400 1 926 92 92 HIS H H 8.975 0.020 1 927 92 92 HIS HA H 5.686 0.020 1 928 92 92 HIS HB2 H 2.878 0.020 2 929 92 92 HIS HB3 H 2.359 0.020 2 930 92 92 HIS HD2 H 7.201 0.020 1 931 92 92 HIS HE1 H 8.260 0.020 1 932 92 92 HIS HE2 H 13.260 0.020 1 933 92 92 HIS C C 172.900 0.400 1 934 92 92 HIS CA C 50.138 0.400 1 935 92 92 HIS CB C 33.070 0.400 1 936 92 92 HIS N N 124.556 0.400 1 937 92 92 HIS ND1 N 208.860 0.400 1 938 92 92 HIS NE2 N 170.480 0.400 1 939 93 93 PHE H H 8.712 0.020 1 940 93 93 PHE HA H 4.397 0.020 1 941 93 93 PHE HB2 H 2.255 0.020 2 942 93 93 PHE HB3 H 2.255 0.020 2 943 93 93 PHE HD1 H 5.859 0.020 1 944 93 93 PHE HD2 H 5.859 0.020 1 945 93 93 PHE HE1 H 6.314 0.020 1 946 93 93 PHE HE2 H 6.314 0.020 1 947 93 93 PHE HZ H 6.179 0.020 1 948 93 93 PHE C C 174.300 0.400 1 949 93 93 PHE CA C 55.332 0.400 1 950 93 93 PHE CB C 42.346 0.400 1 951 93 93 PHE N N 121.507 0.400 1 952 94 94 ASP H H 8.339 0.020 1 953 94 94 ASP HA H 3.770 0.020 1 954 94 94 ASP HB2 H 3.015 0.020 2 955 94 94 ASP HB3 H 0.993 0.020 2 956 94 94 ASP C C 178.300 0.400 1 957 94 94 ASP CA C 55.200 0.400 1 958 94 94 ASP CB C 40.120 0.400 1 959 94 94 ASP N N 122.727 0.400 1 960 95 95 ASN H H 9.655 0.020 1 961 95 95 ASN HA H 4.992 0.020 1 962 95 95 ASN HB2 H 2.670 0.020 1 963 95 95 ASN HB3 H 2.193 0.020 1 964 95 95 ASN HD21 H 6.131 0.020 2 965 95 95 ASN HD22 H 7.320 0.020 2 966 95 95 ASN C C 175.700 0.400 1 967 95 95 ASN CA C 53.106 0.400 1 968 95 95 ASN CB C 38.265 0.400 1 969 95 95 ASN N N 128.825 0.400 1 970 95 95 ASN ND2 N 109.000 0.400 1 971 96 96 ALA H H 9.045 0.020 1 972 96 96 ALA HA H 4.163 0.020 1 973 96 96 ALA HB H 1.110 0.020 1 974 96 96 ALA C C 178.200 0.400 1 975 96 96 ALA CA C 52.170 0.400 1 976 96 96 ALA CB C 18.971 0.400 1 977 96 96 ALA N N 120.742 0.400 1 978 97 97 GLU H H 6.858 0.020 1 979 97 97 GLU HA H 4.281 0.020 1 980 97 97 GLU HB2 H 0.850 0.020 2 981 97 97 GLU HB3 H -0.036 0.020 2 982 97 97 GLU HG2 H 2.370 0.020 2 983 97 97 GLU HG3 H 1.388 0.020 2 984 97 97 GLU C C 176.000 0.400 1 985 97 97 GLU CA C 53.479 0.400 1 986 97 97 GLU CB C 27.522 0.400 1 987 97 97 GLU CG C 34.184 0.400 1 988 97 97 GLU N N 110.834 0.400 1 989 98 98 LYS H H 8.119 0.020 1 990 98 98 LYS HA H 4.149 0.020 1 991 98 98 LYS HB2 H 1.742 0.020 2 992 98 98 LYS HB3 H 1.441 0.020 2 993 98 98 LYS HD2 H 1.503 0.020 2 994 98 98 LYS HD3 H 1.503 0.020 2 995 98 98 LYS HE2 H 2.851 0.020 2 996 98 98 LYS HE3 H 2.851 0.020 2 997 98 98 LYS HG2 H 1.324 0.020 2 998 98 98 LYS HG3 H 1.216 0.020 2 999 98 98 LYS C C 174.300 0.400 1 1000 98 98 LYS CA C 54.219 0.400 1 1001 98 98 LYS CB C 30.473 0.400 1 1002 98 98 LYS CD C 28.919 0.400 1 1003 98 98 LYS CE C 41.975 0.400 1 1004 98 98 LYS CG C 24.824 0.400 1 1005 98 98 LYS N N 122.727 0.400 1 1006 99 99 TRP H H 7.035 0.020 1 1007 99 99 TRP HA H 5.119 0.020 1 1008 99 99 TRP HB2 H 3.239 0.020 2 1009 99 99 TRP HB3 H 2.757 0.020 2 1010 99 99 TRP HD1 H 7.168 0.020 1 1011 99 99 TRP HE1 H 10.097 0.020 1 1012 99 99 TRP HE3 H 7.436 0.020 1 1013 99 99 TRP HH2 H 6.836 0.020 1 1014 99 99 TRP HZ2 H 7.770 0.020 1 1015 99 99 TRP HZ3 H 6.535 0.020 1 1016 99 99 TRP C C 175.400 0.400 1 1017 99 99 TRP CA C 56.414 0.400 1 1018 99 99 TRP CB C 30.844 0.400 1 1019 99 99 TRP N N 126.691 0.400 1 1020 100 100 THR H H 8.211 0.020 1 1021 100 100 THR HA H 4.742 0.020 1 1022 100 100 THR HB H 3.816 0.020 1 1023 100 100 THR HG2 H 0.468 0.020 1 1024 100 100 THR C C 172.800 0.400 1 1025 100 100 THR CA C 59.244 0.400 1 1026 100 100 THR CB C 69.432 0.400 1 1027 100 100 THR CG2 C 17.487 0.400 1 1028 100 100 THR N N 114.798 0.400 1 1029 101 101 MET H H 8.934 0.020 1 1030 101 101 MET HA H 4.962 0.020 1 1031 101 101 MET HB2 H 2.293 0.020 2 1032 101 101 MET HB3 H 1.963 0.020 2 1033 101 101 MET HE H 2.076 0.020 1 1034 101 101 MET HG2 H 2.893 0.020 1 1035 101 101 MET HG3 H 2.593 0.020 1 1036 101 101 MET C C 177.500 0.400 1 1037 101 101 MET CA C 54.590 0.400 1 1038 101 101 MET CB C 32.315 0.400 1 1039 101 101 MET CE C 16.901 0.400 1 1040 101 101 MET CG C 33.813 0.400 1 1041 101 101 MET N N 124.556 0.400 1 1042 102 102 GLY H H 8.938 0.020 1 1043 102 102 GLY HA2 H 3.719 0.020 2 1044 102 102 GLY HA3 H 4.593 0.020 2 1045 102 102 GLY C C 173.100 0.400 1 1046 102 102 GLY CA C 44.201 0.400 1 1047 102 102 GLY N N 112.359 0.400 1 1048 103 103 THR H H 8.151 0.020 1 1049 103 103 THR HA H 4.261 0.020 1 1050 103 103 THR HB H 4.018 0.020 1 1051 103 103 THR HG2 H 0.213 0.020 1 1052 103 103 THR C C 175.000 0.400 1 1053 103 103 THR CA C 60.156 0.400 1 1054 103 103 THR CB C 69.432 0.400 1 1055 103 103 THR CG2 C 19.713 0.400 1 1056 103 103 THR N N 110.834 0.400 1 1057 104 104 ASN HA H 4.658 0.020 1 1058 104 104 ASN HB2 H 2.758 0.020 2 1059 104 104 ASN HB3 H 2.638 0.020 2 1060 104 104 ASN HD21 H 7.523 0.020 2 1061 104 104 ASN HD22 H 6.930 0.020 2 1062 104 104 ASN CA C 52.364 0.400 1 1063 104 104 ASN CB C 35.668 0.400 1 1064 104 104 ASN ND2 N 113.000 0.400 1 1065 105 105 GLY H H 7.509 0.020 1 1066 105 105 GLY HA2 H 4.021 0.020 2 1067 105 105 GLY HA3 H 3.248 0.020 2 1068 105 105 GLY C C 172.300 0.400 1 1069 105 105 GLY CA C 43.088 0.400 1 1070 105 105 GLY N N 109.614 0.400 1 1071 106 106 PHE H H 8.065 0.020 1 1072 106 106 PHE HA H 3.904 0.020 1 1073 106 106 PHE HB2 H 1.986 0.020 1 1074 106 106 PHE HB3 H 1.558 0.020 1 1075 106 106 PHE HD1 H 5.605 0.020 1 1076 106 106 PHE HD2 H 5.605 0.020 1 1077 106 106 PHE HE1 H 6.730 0.020 1 1078 106 106 PHE HE2 H 6.730 0.020 1 1079 106 106 PHE HZ H 6.700 0.020 1 1080 106 106 PHE C C 173.800 0.400 1 1081 106 106 PHE CA C 57.930 0.400 1 1082 106 106 PHE CB C 39.484 0.400 1 1083 106 106 PHE N N 119.067 0.400 1 1084 107 107 ASN H H 8.838 0.020 1 1085 107 107 ASN HA H 5.087 0.020 1 1086 107 107 ASN HB2 H 3.309 0.020 2 1087 107 107 ASN HB3 H 3.198 0.020 2 1088 107 107 ASN HD21 H 7.520 0.020 2 1089 107 107 ASN HD22 H 6.920 0.020 2 1090 107 107 ASN C C 175.600 0.400 1 1091 107 107 ASN CA C 54.961 0.400 1 1092 107 107 ASN CB C 41.285 0.400 1 1093 107 107 ASN N N 123.641 0.400 1 1094 107 107 ASN ND2 N 110.500 0.400 1 1095 108 108 LEU H H 8.995 0.020 1 1096 108 108 LEU HA H 4.196 0.020 1 1097 108 108 LEU HB2 H 1.478 0.020 2 1098 108 108 LEU HB3 H 1.410 0.020 2 1099 108 108 LEU HD1 H 0.700 0.020 2 1100 108 108 LEU HD2 H -0.502 0.020 2 1101 108 108 LEU HG H 1.031 0.020 1 1102 108 108 LEU C C 176.800 0.400 1 1103 108 108 LEU CA C 57.558 0.400 1 1104 108 108 LEU CB C 41.260 0.400 1 1105 108 108 LEU CD1 C 28.146 0.400 1 1106 108 108 LEU CD2 C 21.940 0.400 1 1107 108 108 LEU CG C 26.818 0.400 1 1108 108 108 LEU N N 129.726 0.400 1 1109 109 109 PHE H H 8.029 0.020 1 1110 109 109 PHE HA H 3.809 0.020 1 1111 109 109 PHE HB2 H 3.431 0.020 2 1112 109 109 PHE HB3 H 2.947 0.020 2 1113 109 109 PHE HD1 H 7.058 0.020 1 1114 109 109 PHE HD2 H 7.058 0.020 1 1115 109 109 PHE C C 174.500 0.400 1 1116 109 109 PHE CA C 61.640 0.400 1 1117 109 109 PHE CB C 37.894 0.400 1 1118 109 109 PHE N N 117.848 0.400 1 1119 110 110 THR H H 8.495 0.020 1 1120 110 110 THR HA H 3.018 0.020 1 1121 110 110 THR HB H 4.601 0.020 1 1122 110 110 THR HG2 H 1.222 0.020 1 1123 110 110 THR C C 174.900 0.400 1 1124 110 110 THR CA C 68.318 0.400 1 1125 110 110 THR CB C 69.823 0.400 1 1126 110 110 THR CG2 C 21.569 0.400 1 1127 110 110 THR N N 115.408 0.400 1 1128 111 111 VAL H H 7.461 0.020 1 1129 111 111 VAL HA H 3.895 0.020 1 1130 111 111 VAL HB H 2.082 0.020 1 1131 111 111 VAL HG1 H 1.091 0.020 2 1132 111 111 VAL HG2 H 1.090 0.020 2 1133 111 111 VAL C C 176.600 0.400 1 1134 111 111 VAL CA C 65.768 0.400 1 1135 111 111 VAL CB C 32.328 0.400 1 1136 111 111 VAL CG1 C 23.424 0.400 1 1137 111 111 VAL CG2 C 21.940 0.400 1 1138 111 111 VAL N N 117.848 0.400 1 1139 112 112 ALA H H 9.409 0.020 1 1140 112 112 ALA HA H 3.369 0.020 1 1141 112 112 ALA HB H 0.881 0.020 1 1142 112 112 ALA C C 176.600 0.400 1 1143 112 112 ALA CA C 54.961 0.400 1 1144 112 112 ALA CB C 16.745 0.400 1 1145 112 112 ALA N N 121.507 0.400 1 1146 113 113 ALA H H 8.518 0.020 1 1147 113 113 ALA HA H 3.793 0.020 1 1148 113 113 ALA HB H 0.762 0.020 1 1149 113 113 ALA C C 180.000 0.400 1 1150 113 113 ALA CA C 56.445 0.400 1 1151 113 113 ALA CB C 16.745 0.400 1 1152 113 113 ALA N N 117.848 0.400 1 1153 114 114 HIS H H 7.398 0.020 1 1154 114 114 HIS HA H 4.374 0.020 1 1155 114 114 HIS HB2 H 3.855 0.020 2 1156 114 114 HIS HB3 H 3.095 0.020 2 1157 114 114 HIS HD1 H 12.702 0.020 1 1158 114 114 HIS HD2 H 6.868 0.020 1 1159 114 114 HIS C C 176.200 0.400 1 1160 114 114 HIS CA C 58.672 0.400 1 1161 114 114 HIS CB C 28.618 0.400 1 1162 114 114 HIS N N 118.152 0.400 1 1163 114 114 HIS ND1 N 172.900 0.400 1 1164 115 115 GLU H H 8.764 0.020 1 1165 115 115 GLU HA H 3.834 0.020 1 1166 115 115 GLU HB2 H 1.811 0.020 2 1167 115 115 GLU HB3 H 1.504 0.020 2 1168 115 115 GLU HG2 H 2.746 0.020 2 1169 115 115 GLU HG3 H 1.433 0.020 2 1170 115 115 GLU C C 178.900 0.400 1 1171 115 115 GLU CA C 57.930 0.400 1 1172 115 115 GLU CB C 28.247 0.400 1 1173 115 115 GLU CG C 32.699 0.400 1 1174 115 115 GLU N N 116.933 0.400 1 1175 116 116 PHE H H 8.997 0.020 1 1176 116 116 PHE HA H 4.503 0.020 1 1177 116 116 PHE HB2 H 2.737 0.020 2 1178 116 116 PHE HB3 H 2.737 0.020 2 1179 116 116 PHE HD1 H 6.640 0.020 1 1180 116 116 PHE HD2 H 6.640 0.020 1 1181 116 116 PHE HE1 H 7.079 0.020 1 1182 116 116 PHE HE2 H 7.079 0.020 1 1183 116 116 PHE C C 176.700 0.400 1 1184 116 116 PHE CA C 56.817 0.400 1 1185 116 116 PHE CB C 36.410 0.400 1 1186 116 116 PHE CE1 C 130.500 0.400 1 1187 116 116 PHE N N 117.423 0.400 1 1188 117 117 GLY H H 7.548 0.020 1 1189 117 117 GLY HA2 H 2.187 0.020 2 1190 117 117 GLY HA3 H 4.050 0.020 2 1191 117 117 GLY C C 177.400 0.400 1 1192 117 117 GLY CA C 47.912 0.400 1 1193 117 117 GLY N N 107.700 0.400 1 1194 118 118 HIS H H 6.959 0.020 1 1195 118 118 HIS HA H 4.859 0.020 1 1196 118 118 HIS HB2 H 3.549 0.020 1 1197 118 118 HIS HB3 H 2.488 0.020 1 1198 118 118 HIS HD2 H 6.628 0.020 1 1199 118 118 HIS C C 180.100 0.400 1 1200 118 118 HIS CA C 57.291 0.400 1 1201 118 118 HIS CB C 28.247 0.400 1 1202 118 118 HIS N N 120.287 0.400 1 1203 119 119 ALA H H 8.314 0.020 1 1204 119 119 ALA HA H 4.529 0.020 1 1205 119 119 ALA HB H 1.570 0.020 1 1206 119 119 ALA C C 177.700 0.400 1 1207 119 119 ALA CA C 53.477 0.400 1 1208 119 119 ALA CB C 18.230 0.400 1 1209 119 119 ALA N N 123.946 0.400 1 1210 120 120 LEU H H 7.246 0.020 1 1211 120 120 LEU HA H 4.487 0.020 1 1212 120 120 LEU HB2 H 1.591 0.020 2 1213 120 120 LEU HB3 H 1.520 0.020 2 1214 120 120 LEU HD1 H 0.303 0.020 2 1215 120 120 LEU HD2 H 0.708 0.020 2 1216 120 120 LEU HG H 1.908 0.020 1 1217 120 120 LEU C C 177.700 0.400 1 1218 120 120 LEU CA C 54.590 0.400 1 1219 120 120 LEU CB C 42.717 0.400 1 1220 120 120 LEU CD1 C 24.166 0.400 1 1221 120 120 LEU CD2 C 22.311 0.400 1 1222 120 120 LEU CG C 26.021 0.400 1 1223 120 120 LEU N N 112.054 0.400 1 1224 121 121 GLY H H 7.944 0.020 1 1225 121 121 GLY HA2 H 3.229 0.020 2 1226 121 121 GLY HA3 H 4.658 0.020 2 1227 121 121 GLY C C 173.700 0.400 1 1228 121 121 GLY CA C 44.242 0.400 1 1229 121 121 GLY N N 107.175 0.400 1 1230 122 122 LEU H H 8.388 0.020 1 1231 122 122 LEU HA H 4.331 0.020 1 1232 122 122 LEU HB2 H 1.480 0.020 2 1233 122 122 LEU HB3 H 1.100 0.020 2 1234 122 122 LEU HD1 H 0.792 0.020 2 1235 122 122 LEU HD2 H 0.652 0.020 2 1236 122 122 LEU HG H 1.311 0.020 1 1237 122 122 LEU C C 175.900 0.400 1 1238 122 122 LEU CA C 54.961 0.400 1 1239 122 122 LEU CB C 41.975 0.400 1 1240 122 122 LEU CD1 C 26.763 0.400 1 1241 122 122 LEU CD2 C 21.940 0.400 1 1242 122 122 LEU CG C 26.763 0.400 1 1243 122 122 LEU N N 120.592 0.400 1 1244 123 123 ALA H H 8.232 0.020 1 1245 123 123 ALA HA H 4.473 0.020 1 1246 123 123 ALA HB H 1.350 0.020 1 1247 123 123 ALA C C 176.800 0.400 1 1248 123 123 ALA CA C 49.025 0.400 1 1249 123 123 ALA CB C 20.455 0.400 1 1250 123 123 ALA N N 124.251 0.400 1 1251 124 124 HIS H H 8.073 0.020 1 1252 124 124 HIS HA H 4.876 0.020 1 1253 124 124 HIS HB2 H 3.029 0.020 2 1254 124 124 HIS HB3 H 2.876 0.020 2 1255 124 124 HIS HD1 H 13.130 0.020 1 1256 124 124 HIS HD2 H 6.653 0.020 1 1257 124 124 HIS HE1 H 8.010 0.020 1 1258 124 124 HIS C C 174.800 0.400 1 1259 124 124 HIS CA C 55.703 0.400 1 1260 124 124 HIS CB C 28.989 0.400 1 1261 124 124 HIS N N 114.798 0.400 1 1262 124 124 HIS ND1 N 172.200 0.400 1 1263 124 124 HIS NE2 N 217.000 0.400 1 1264 125 125 SER H H 6.890 0.020 1 1265 125 125 SER HA H 4.717 0.020 1 1266 125 125 SER HB2 H 4.169 0.020 2 1267 125 125 SER HB3 H 3.119 0.020 2 1268 125 125 SER C C 175.700 0.400 1 1269 125 125 SER CA C 54.590 0.400 1 1270 125 125 SER CB C 64.979 0.400 1 1271 125 125 SER N N 114.188 0.400 1 1272 126 126 THR H H 8.627 0.020 1 1273 126 126 THR HA H 4.736 0.020 1 1274 126 126 THR HB H 4.498 0.020 1 1275 126 126 THR HG2 H 1.204 0.020 1 1276 126 126 THR C C 173.800 0.400 1 1277 126 126 THR CA C 61.568 0.400 1 1278 126 126 THR CB C 68.929 0.400 1 1279 126 126 THR N N 115.103 0.400 1 1280 127 127 ASP H H 8.836 0.020 1 1281 127 127 ASP HA H 4.753 0.020 1 1282 127 127 ASP HB2 H 2.858 0.020 1 1283 127 127 ASP HB3 H 2.362 0.020 1 1284 127 127 ASP C C 174.300 0.400 1 1285 127 127 ASP CA C 50.575 0.400 1 1286 127 127 ASP CB C 41.233 0.400 1 1287 127 127 ASP N N 126.691 0.400 1 1288 128 128 PRO HA H 2.385 0.020 1 1289 128 128 PRO HB2 H 1.539 0.020 2 1290 128 128 PRO HB3 H 1.539 0.020 2 1291 128 128 PRO HD2 H 4.142 0.020 2 1292 128 128 PRO HD3 H 3.580 0.020 2 1293 128 128 PRO HG2 H 1.926 0.020 2 1294 128 128 PRO HG3 H 1.775 0.020 2 1295 128 128 PRO CA C 62.382 0.400 1 1296 128 128 PRO CB C 31.586 0.400 1 1297 128 128 PRO CD C 50.880 0.400 1 1298 128 128 PRO CG C 26.763 0.400 1 1299 129 129 SER H H 8.558 0.020 1 1300 129 129 SER HA H 4.324 0.020 1 1301 129 129 SER HB2 H 3.939 0.020 1 1302 129 129 SER HB3 H 3.500 0.020 1 1303 129 129 SER C C 173.800 0.400 1 1304 129 129 SER CA C 58.672 0.400 1 1305 129 129 SER CB C 64.158 0.400 1 1306 129 129 SER N N 115.103 0.400 1 1307 130 130 ALA H H 7.998 0.020 1 1308 130 130 ALA HA H 4.351 0.020 1 1309 130 130 ALA HB H 1.739 0.020 1 1310 130 130 ALA C C 179.900 0.400 1 1311 130 130 ALA CA C 51.622 0.400 1 1312 130 130 ALA CB C 20.087 0.400 1 1313 130 130 ALA N N 125.471 0.400 1 1314 131 131 LEU H H 6.907 0.020 1 1315 131 131 LEU HA H 4.190 0.020 1 1316 131 131 LEU HB2 H 1.656 0.020 2 1317 131 131 LEU HB3 H 1.525 0.020 2 1318 131 131 LEU HD1 H 0.835 0.020 2 1319 131 131 LEU HD2 H 0.756 0.020 2 1320 131 131 LEU HG H 1.638 0.020 1 1321 131 131 LEU CA C 57.559 0.400 1 1322 131 131 LEU CB C 42.717 0.400 1 1323 131 131 LEU CD1 C 24.537 0.400 1 1324 131 131 LEU CD2 C 25.279 0.400 1 1325 131 131 LEU CG C 27.134 0.400 1 1326 132 132 MET H H 8.316 0.020 1 1327 132 132 MET HA H 4.471 0.020 1 1328 132 132 MET HB2 H 2.460 0.020 1 1329 132 132 MET HB3 H 2.192 0.020 1 1330 132 132 MET HE H 0.294 0.020 1 1331 132 132 MET HG2 H 2.982 0.020 2 1332 132 132 MET HG3 H 2.600 0.020 2 1333 132 132 MET CA C 53.137 0.400 1 1334 132 132 MET CB C 26.763 0.400 1 1335 132 132 MET CE C 10.809 0.400 1 1336 132 132 MET CG C 30.102 0.400 1 1337 132 132 MET N N 112.100 0.400 1 1338 133 133 TYR H H 7.769 0.020 1 1339 133 133 TYR HA H 4.939 0.020 1 1340 133 133 TYR HB2 H 3.498 0.020 2 1341 133 133 TYR HB3 H 3.070 0.020 2 1342 133 133 TYR HD1 H 7.100 0.020 1 1343 133 133 TYR HD2 H 7.100 0.020 1 1344 133 133 TYR HE1 H 6.652 0.020 1 1345 133 133 TYR HE2 H 6.652 0.020 1 1346 133 133 TYR CA C 56.445 0.400 1 1347 133 133 TYR CB C 39.007 0.400 1 1348 133 133 TYR N N 128.200 0.400 1 1349 134 134 PRO HA H 3.853 0.020 1 1350 134 134 PRO HB2 H 2.027 0.020 2 1351 134 134 PRO HB3 H 1.958 0.020 2 1352 134 134 PRO HD2 H 3.577 0.020 2 1353 134 134 PRO HD3 H 3.517 0.020 2 1354 134 134 PRO HG2 H 2.178 0.020 2 1355 134 134 PRO HG3 H 1.683 0.020 2 1356 134 134 PRO CA C 63.669 0.400 1 1357 134 134 PRO CB C 27.670 0.400 1 1358 134 134 PRO CD C 49.072 0.400 1 1359 134 134 PRO CG C 31.957 0.400 1 1360 135 135 THR H H 7.197 0.020 1 1361 135 135 THR HA H 4.516 0.020 1 1362 135 135 THR HB H 3.960 0.020 1 1363 135 135 THR HG2 H 1.214 0.020 1 1364 135 135 THR C C 173.700 0.400 1 1365 135 135 THR CA C 61.640 0.400 1 1366 135 135 THR CB C 70.916 0.400 1 1367 135 135 THR CG2 C 21.880 0.400 1 1368 135 135 THR N N 115.103 0.400 1 1369 136 136 TYR H H 9.358 0.020 1 1370 136 136 TYR HA H 4.022 0.020 1 1371 136 136 TYR HB2 H 2.936 0.020 2 1372 136 136 TYR HB3 H 2.500 0.020 2 1373 136 136 TYR HD1 H 6.676 0.020 1 1374 136 136 TYR HD2 H 6.676 0.020 1 1375 136 136 TYR HE1 H 6.970 0.020 1 1376 136 136 TYR HE2 H 6.970 0.020 1 1377 136 136 TYR C C 173.700 0.400 1 1378 136 136 TYR CA C 60.898 0.400 1 1379 136 136 TYR CB C 37.523 0.400 1 1380 136 136 TYR N N 126.081 0.400 1 1381 137 137 LYS H H 6.921 0.020 1 1382 137 137 LYS HA H 3.892 0.020 1 1383 137 137 LYS HB2 H 1.581 0.020 2 1384 137 137 LYS HB3 H 1.542 0.020 2 1385 137 137 LYS HD2 H 1.657 0.020 2 1386 137 137 LYS HD3 H 1.657 0.020 2 1387 137 137 LYS HE2 H 2.927 0.020 2 1388 137 137 LYS HE3 H 2.927 0.020 2 1389 137 137 LYS C C 173.700 0.400 1 1390 137 137 LYS CA C 55.332 0.400 1 1391 137 137 LYS CB C 34.926 0.400 1 1392 137 137 LYS CD C 28.991 0.400 1 1393 137 137 LYS CE C 41.975 0.400 1 1394 137 137 LYS CG C 24.600 0.400 1 1395 137 137 LYS N N 129.435 0.400 1 1396 138 138 TYR H H 8.342 0.020 1 1397 138 138 TYR HA H 3.823 0.020 1 1398 138 138 TYR HB2 H 3.146 0.020 2 1399 138 138 TYR HB3 H 2.581 0.020 2 1400 138 138 TYR HD1 H 6.864 0.020 1 1401 138 138 TYR HD2 H 6.864 0.020 1 1402 138 138 TYR HE1 H 6.632 0.020 1 1403 138 138 TYR HE2 H 6.632 0.020 1 1404 138 138 TYR C C 174.000 0.400 1 1405 138 138 TYR CA C 59.793 0.400 1 1406 138 138 TYR CB C 38.636 0.400 1 1407 138 138 TYR N N 124.251 0.400 1 1408 139 139 LYS H H 7.472 0.020 1 1409 139 139 LYS HA H 4.038 0.020 1 1410 139 139 LYS HB2 H 1.656 0.020 2 1411 139 139 LYS HB3 H 1.453 0.020 2 1412 139 139 LYS HD2 H 1.750 0.020 2 1413 139 139 LYS HD3 H 1.750 0.020 2 1414 139 139 LYS HE2 H 2.925 0.020 2 1415 139 139 LYS HE3 H 2.925 0.020 2 1416 139 139 LYS HG2 H 1.616 0.020 2 1417 139 139 LYS HG3 H 1.507 0.020 2 1418 139 139 LYS C C 171.500 0.400 1 1419 139 139 LYS CA C 53.106 0.400 1 1420 139 139 LYS CB C 33.442 0.400 1 1421 139 139 LYS CD C 28.618 0.400 1 1422 139 139 LYS CE C 41.965 0.400 1 1423 139 139 LYS CG C 24.537 0.400 1 1424 139 139 LYS N N 129.435 0.400 1 1425 140 140 ASN H H 7.476 0.020 1 1426 140 140 ASN HA H 4.333 0.020 1 1427 140 140 ASN HB2 H 2.875 0.020 2 1428 140 140 ASN HB3 H 2.659 0.020 2 1429 140 140 ASN C C 174.900 0.400 1 1430 140 140 ASN CA C 49.767 0.400 1 1431 140 140 ASN CB C 38.636 0.400 1 1432 140 140 ASN N N 118.762 0.400 1 1433 141 141 PRO HA H 2.787 0.020 1 1434 141 141 PRO HB2 H 0.837 0.020 2 1435 141 141 PRO HB3 H 0.330 0.020 2 1436 141 141 PRO HD2 H 3.901 0.020 2 1437 141 141 PRO HD3 H 3.901 0.020 2 1438 141 141 PRO HG2 H 1.561 0.020 2 1439 141 141 PRO HG3 H 1.561 0.020 2 1440 141 141 PRO CA C 63.800 0.400 1 1441 141 141 PRO CB C 30.085 0.400 1 1442 141 141 PRO CD C 50.138 0.400 1 1443 141 141 PRO CG C 26.000 0.400 1 1444 142 142 TYR H H 7.515 0.020 1 1445 142 142 TYR HA H 4.099 0.020 1 1446 142 142 TYR HB2 H 2.822 0.020 2 1447 142 142 TYR HB3 H 2.740 0.020 2 1448 142 142 TYR HD1 H 7.091 0.020 1 1449 142 142 TYR HD2 H 7.091 0.020 1 1450 142 142 TYR HE1 H 6.710 0.020 1 1451 142 142 TYR HE2 H 6.710 0.020 1 1452 142 142 TYR C C 176.100 0.400 1 1453 142 142 TYR CA C 58.672 0.400 1 1454 142 142 TYR CB C 36.424 0.400 1 1455 142 142 TYR N N 117.543 0.400 1 1456 143 143 GLY H H 8.610 0.020 1 1457 143 143 GLY HA2 H 3.510 0.020 2 1458 143 143 GLY HA3 H 3.773 0.020 2 1459 143 143 GLY C C 173.800 0.400 1 1460 143 143 GLY CA C 44.979 0.400 1 1461 143 143 GLY N N 115.713 0.400 1 1462 144 144 PHE H H 6.898 0.020 1 1463 144 144 PHE HA H 4.068 0.020 1 1464 144 144 PHE HB2 H 3.326 0.020 2 1465 144 144 PHE HB3 H 2.434 0.020 2 1466 144 144 PHE HD1 H 7.060 0.020 1 1467 144 144 PHE HD2 H 7.060 0.020 1 1468 144 144 PHE HE1 H 6.271 0.020 1 1469 144 144 PHE HE2 H 6.271 0.020 1 1470 144 144 PHE HZ H 5.700 0.020 1 1471 144 144 PHE C C 175.100 0.400 1 1472 144 144 PHE CA C 59.247 0.400 1 1473 144 144 PHE CB C 39.378 0.400 1 1474 144 144 PHE N N 119.372 0.400 1 1475 145 145 HIS H H 7.088 0.020 1 1476 145 145 HIS HA H 4.280 0.020 1 1477 145 145 HIS HB2 H 2.786 0.020 1 1478 145 145 HIS HB3 H 2.588 0.020 1 1479 145 145 HIS HD2 H 6.825 0.020 1 1480 145 145 HIS HE1 H 6.902 0.020 1 1481 145 145 HIS C C 172.200 0.400 1 1482 145 145 HIS CA C 53.477 0.400 1 1483 145 145 HIS CB C 31.900 0.400 1 1484 145 145 HIS N N 124.401 0.400 1 1485 145 145 HIS ND1 N 172.900 0.400 1 1486 145 145 HIS NE2 N 214.300 0.400 1 1487 146 146 LEU H H 8.161 0.020 1 1488 146 146 LEU HA H 3.814 0.020 1 1489 146 146 LEU HB2 H 1.322 0.020 2 1490 146 146 LEU HB3 H 1.215 0.020 2 1491 146 146 LEU HD1 H 0.197 0.020 2 1492 146 146 LEU HD2 H 0.222 0.020 2 1493 146 146 LEU HG H 0.820 0.020 1 1494 146 146 LEU C C 172.100 0.400 1 1495 146 146 LEU CA C 53.106 0.400 1 1496 146 146 LEU CB C 42.669 0.400 1 1497 146 146 LEU CD1 C 24.908 0.400 1 1498 146 146 LEU CD2 C 23.795 0.400 1 1499 146 146 LEU CG C 25.705 0.400 1 1500 146 146 LEU N N 124.556 0.400 1 1501 147 147 PRO HA H 4.202 0.020 1 1502 147 147 PRO HB2 H 2.284 0.020 2 1503 147 147 PRO HB3 H 2.324 0.020 2 1504 147 147 PRO HD2 H 3.883 0.020 2 1505 147 147 PRO HD3 H 4.103 0.020 2 1506 147 147 PRO HG2 H 2.029 0.020 1 1507 147 147 PRO HG3 H 1.856 0.020 1 1508 147 147 PRO CA C 62.382 0.400 1 1509 147 147 PRO CB C 33.070 0.400 1 1510 147 147 PRO CD C 50.880 0.400 1 1511 147 147 PRO CG C 27.876 0.400 1 1512 148 148 LYS H H 8.355 0.020 1 1513 148 148 LYS HA H 3.803 0.020 1 1514 148 148 LYS HB2 H 1.809 0.020 2 1515 148 148 LYS HB3 H 1.749 0.020 2 1516 148 148 LYS HD2 H 1.630 0.020 2 1517 148 148 LYS HD3 H 1.630 0.020 2 1518 148 148 LYS HE2 H 2.929 0.020 2 1519 148 148 LYS HE3 H 2.929 0.020 2 1520 148 148 LYS HG2 H 1.513 0.020 2 1521 148 148 LYS HG3 H 1.411 0.020 2 1522 148 148 LYS C C 178.600 0.400 1 1523 148 148 LYS CA C 59.785 0.400 1 1524 148 148 LYS CB C 31.957 0.400 1 1525 148 148 LYS CD C 28.802 0.400 1 1526 148 148 LYS CE C 41.975 0.400 1 1527 148 148 LYS CG C 24.537 0.400 1 1528 148 148 LYS N N 122.117 0.400 1 1529 149 149 ASP H H 9.123 0.020 1 1530 149 149 ASP HA H 4.260 0.020 1 1531 149 149 ASP HB2 H 2.794 0.020 1 1532 149 149 ASP HB3 H 2.225 0.020 1 1533 149 149 ASP C C 178.100 0.400 1 1534 149 149 ASP CA C 58.301 0.400 1 1535 149 149 ASP CB C 43.459 0.400 1 1536 149 149 ASP N N 118.080 0.400 1 1537 150 150 ASP H H 6.998 0.020 1 1538 150 150 ASP HA H 4.701 0.020 1 1539 150 150 ASP HB2 H 2.849 0.020 1 1540 150 150 ASP HB3 H 2.660 0.020 1 1541 150 150 ASP C C 178.100 0.400 1 1542 150 150 ASP CA C 56.652 0.400 1 1543 150 150 ASP CB C 42.717 0.400 1 1544 150 150 ASP N N 116.003 0.400 1 1545 151 151 VAL H H 8.002 0.020 1 1546 151 151 VAL HA H 3.388 0.020 1 1547 151 151 VAL HB H 2.059 0.020 1 1548 151 151 VAL HG1 H 0.875 0.020 2 1549 151 151 VAL HG2 H 0.815 0.020 2 1550 151 151 VAL C C 177.600 0.400 1 1551 151 151 VAL CA C 66.704 0.400 1 1552 151 151 VAL CB C 31.606 0.400 1 1553 151 151 VAL CG1 C 23.424 0.400 1 1554 151 151 VAL CG2 C 20.826 0.400 1 1555 151 151 VAL N N 119.200 0.400 1 1556 152 152 LYS H H 8.040 0.020 1 1557 152 152 LYS HA H 3.953 0.020 1 1558 152 152 LYS HB2 H 1.856 0.020 2 1559 152 152 LYS HB3 H 1.856 0.020 2 1560 152 152 LYS HD2 H 1.347 0.020 2 1561 152 152 LYS HD3 H 1.347 0.020 2 1562 152 152 LYS HE2 H 2.927 0.020 2 1563 152 152 LYS HE3 H 2.927 0.020 2 1564 152 152 LYS HG2 H 1.611 0.020 2 1565 152 152 LYS HG3 H 1.611 0.020 2 1566 152 152 LYS C C 180.200 0.400 1 1567 152 152 LYS CA C 59.043 0.400 1 1568 152 152 LYS CB C 31.586 0.400 1 1569 152 152 LYS CD C 24.100 0.400 1 1570 152 152 LYS CE C 41.740 0.400 1 1571 152 152 LYS CG C 29.077 0.400 1 1572 152 152 LYS N N 117.543 0.400 1 1573 153 153 GLY H H 8.041 0.020 1 1574 153 153 GLY HA2 H 3.818 0.020 2 1575 153 153 GLY HA3 H 3.983 0.020 2 1576 153 153 GLY C C 176.500 0.400 1 1577 153 153 GLY CA C 47.170 0.400 1 1578 153 153 GLY N N 105.955 0.400 1 1579 154 154 ILE H H 8.880 0.020 1 1580 154 154 ILE HA H 4.561 0.020 1 1581 154 154 ILE HB H 2.294 0.020 1 1582 154 154 ILE HD1 H 0.964 0.020 1 1583 154 154 ILE HG12 H 1.958 0.020 2 1584 154 154 ILE HG13 H 1.704 0.020 2 1585 154 154 ILE HG2 H 1.589 0.020 1 1586 154 154 ILE C C 178.300 0.400 1 1587 154 154 ILE CA C 60.700 0.400 1 1588 154 154 ILE CB C 39.007 0.400 1 1589 154 154 ILE CD1 C 15.632 0.400 1 1590 154 154 ILE CG1 C 30.473 0.400 1 1591 154 154 ILE CG2 C 20.084 0.400 1 1592 154 154 ILE N N 122.600 0.400 1 1593 155 155 GLN H H 8.667 0.020 1 1594 155 155 GLN HA H 3.992 0.020 1 1595 155 155 GLN HB2 H 2.161 0.020 2 1596 155 155 GLN HB3 H 2.161 0.020 2 1597 155 155 GLN HG2 H 2.840 0.020 2 1598 155 155 GLN HG3 H 2.372 0.020 2 1599 155 155 GLN C C 179.100 0.400 1 1600 155 155 GLN CA C 58.301 0.400 1 1601 155 155 GLN CB C 26.763 0.400 1 1602 155 155 GLN CG C 34.555 0.400 1 1603 155 155 GLN N N 123.031 0.400 1 1604 156 156 ALA H H 7.739 0.020 1 1605 156 156 ALA HA H 4.081 0.020 1 1606 156 156 ALA HB H 1.471 0.020 1 1607 156 156 ALA C C 178.700 0.400 1 1608 156 156 ALA CA C 54.520 0.400 1 1609 156 156 ALA CB C 17.116 0.400 1 1610 156 156 ALA N N 122.727 0.400 1 1611 157 157 LEU H H 6.750 0.020 1 1612 157 157 LEU HA H 4.057 0.020 1 1613 157 157 LEU HB2 H 1.721 0.020 2 1614 157 157 LEU HB3 H 0.491 0.020 2 1615 157 157 LEU HD1 H 0.816 0.020 2 1616 157 157 LEU HD2 H 0.648 0.020 2 1617 157 157 LEU HG H 1.513 0.020 1 1618 157 157 LEU C C 177.500 0.400 1 1619 157 157 LEU CA C 56.424 0.400 1 1620 157 157 LEU CB C 43.830 0.400 1 1621 157 157 LEU CD1 C 25.279 0.400 1 1622 157 157 LEU CD2 C 22.682 0.400 1 1623 157 157 LEU CG C 26.530 0.400 1 1624 157 157 LEU N N 114.798 0.400 1 1625 158 158 TYR H H 7.420 0.020 1 1626 158 158 TYR HA H 4.617 0.020 1 1627 158 158 TYR HB2 H 2.546 0.020 2 1628 158 158 TYR HB3 H 3.270 0.020 2 1629 158 158 TYR HD1 H 7.276 0.020 1 1630 158 158 TYR HD2 H 7.276 0.020 1 1631 158 158 TYR HE1 H 7.240 0.020 1 1632 158 158 TYR HE2 H 7.240 0.020 1 1633 158 158 TYR C C 175.900 0.400 1 1634 158 158 TYR CA C 59.043 0.400 1 1635 158 158 TYR CB C 40.491 0.400 1 1636 158 158 TYR N N 112.359 0.400 1 1637 159 159 GLY H H 8.243 0.020 1 1638 159 159 GLY HA2 H 4.019 0.020 2 1639 159 159 GLY HA3 H 4.241 0.020 2 1640 159 159 GLY C C 168.900 0.400 1 1641 159 159 GLY CA C 43.686 0.400 1 1642 159 159 GLY N N 109.614 0.400 1 1643 160 160 PRO HB2 H 1.990 0.020 2 1644 160 160 PRO HB3 H 1.863 0.020 2 1645 160 160 PRO HD2 H 4.677 0.020 2 1646 160 160 PRO HD3 H 3.490 0.020 2 1647 160 160 PRO HG2 H 1.880 0.020 2 1648 160 160 PRO HG3 H 1.944 0.020 2 1649 160 160 PRO CD C 48.800 0.400 1 1650 160 160 PRO CG C 26.900 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '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 NGH _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 1 273 1 NGH H102 H 7.500 0.020 2 2 273 1 NGH H101 H 6.633 0.020 2 3 273 1 NGH H71 H 3.790 0.020 2 4 273 1 NGH H72 H 3.790 0.020 2 5 273 1 NGH H73 H 3.790 0.020 2 6 273 1 NGH H92 H 6.633 0.020 2 7 273 1 NGH H91 H 7.500 0.020 1 8 273 1 NGH H131 H 0.928 0.020 1 9 273 1 NGH H132 H 0.928 0.020 1 10 273 1 NGH H133 H 0.928 0.020 1 11 273 1 NGH H141 H 0.928 0.020 1 12 273 1 NGH H142 H 0.928 0.020 1 13 273 1 NGH H143 H 0.928 0.020 1 14 273 1 NGH H5 H 2.170 0.020 1 15 273 1 NGH H4 H 3.543 0.020 1 16 273 1 NGH H1 H 4.210 0.020 1 17 273 1 NGH H2 H 4.516 0.020 2 18 273 1 NGH HN1 H 11.418 0.020 2 stop_ save_