data_25513 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE A147T VARIANT OF THE MITOCHONDRIAL TRANSLOCATOR PROTEIN (TSPO) IN COMPLEX WITH PK11195 ; _BMRB_accession_number 25513 _BMRB_flat_file_name bmr25513.str _Entry_type original _Submission_date 2015-03-04 _Accession_date 2015-03-04 _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 Jaremko Mariusz . . 2 Jaremko Lukasz . . 3 Giller Karin . . 4 Becker Stefan . . 5 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 955 "13C chemical shifts" 588 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 update BMRB 'update entry citation' 2015-06-08 original author 'original release' stop_ _Original_release_date 2015-06-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural integrity of the A147T polymorph of mammalian TSPO ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25974690 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko M. . . 2 Jaremko L. . . 3 Giller K. . . 4 Becker S. . . 5 Zweckstetter M. . . stop_ _Journal_abbreviation Chembiochem _Journal_volume 16 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1483 _Page_last 1489 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TSPO A147T variant in complex with PK11195' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TRANSLOCATOR PROTEIN A147T' $TRANSLOCATOR_PROTEIN_A147T PKA $entity_PKA 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_TRANSLOCATOR_PROTEIN_A147T _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TRANSLOCATOR_PROTEIN_A147T _Molecular_mass 18828.873 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; MPESWVPAVGLTLVPSLGGF MGAYFVRGEGLRWYAGLQKP SWHPPRWTLAPIWGTLYSAM GYGSYIVWKELGGFTEDAMV PLGLYTGQLALNWAWPPIFF GARQMGWALADLLLVSGVAT ATTLAWHRVSPPAARLLYPY LAWLAFTTVLNYYVWRDNSG RRGGSRLAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PRO 3 3 GLU 4 4 SER 5 5 TRP 6 6 VAL 7 7 PRO 8 8 ALA 9 9 VAL 10 10 GLY 11 11 LEU 12 12 THR 13 13 LEU 14 14 VAL 15 15 PRO 16 16 SER 17 17 LEU 18 18 GLY 19 19 GLY 20 20 PHE 21 21 MET 22 22 GLY 23 23 ALA 24 24 TYR 25 25 PHE 26 26 VAL 27 27 ARG 28 28 GLY 29 29 GLU 30 30 GLY 31 31 LEU 32 32 ARG 33 33 TRP 34 34 TYR 35 35 ALA 36 36 GLY 37 37 LEU 38 38 GLN 39 39 LYS 40 40 PRO 41 41 SER 42 42 TRP 43 43 HIS 44 44 PRO 45 45 PRO 46 46 ARG 47 47 TRP 48 48 THR 49 49 LEU 50 50 ALA 51 51 PRO 52 52 ILE 53 53 TRP 54 54 GLY 55 55 THR 56 56 LEU 57 57 TYR 58 58 SER 59 59 ALA 60 60 MET 61 61 GLY 62 62 TYR 63 63 GLY 64 64 SER 65 65 TYR 66 66 ILE 67 67 VAL 68 68 TRP 69 69 LYS 70 70 GLU 71 71 LEU 72 72 GLY 73 73 GLY 74 74 PHE 75 75 THR 76 76 GLU 77 77 ASP 78 78 ALA 79 79 MET 80 80 VAL 81 81 PRO 82 82 LEU 83 83 GLY 84 84 LEU 85 85 TYR 86 86 THR 87 87 GLY 88 88 GLN 89 89 LEU 90 90 ALA 91 91 LEU 92 92 ASN 93 93 TRP 94 94 ALA 95 95 TRP 96 96 PRO 97 97 PRO 98 98 ILE 99 99 PHE 100 100 PHE 101 101 GLY 102 102 ALA 103 103 ARG 104 104 GLN 105 105 MET 106 106 GLY 107 107 TRP 108 108 ALA 109 109 LEU 110 110 ALA 111 111 ASP 112 112 LEU 113 113 LEU 114 114 LEU 115 115 VAL 116 116 SER 117 117 GLY 118 118 VAL 119 119 ALA 120 120 THR 121 121 ALA 122 122 THR 123 123 THR 124 124 LEU 125 125 ALA 126 126 TRP 127 127 HIS 128 128 ARG 129 129 VAL 130 130 SER 131 131 PRO 132 132 PRO 133 133 ALA 134 134 ALA 135 135 ARG 136 136 LEU 137 137 LEU 138 138 TYR 139 139 PRO 140 140 TYR 141 141 LEU 142 142 ALA 143 143 TRP 144 144 LEU 145 145 ALA 146 146 PHE 147 147 THR 148 148 THR 149 149 VAL 150 150 LEU 151 151 ASN 152 152 TYR 153 153 TYR 154 154 VAL 155 155 TRP 156 156 ARG 157 157 ASP 158 158 ASN 159 159 SER 160 160 GLY 161 161 ARG 162 162 ARG 163 163 GLY 164 164 GLY 165 165 SER 166 166 ARG 167 167 LEU 168 168 ALA 169 169 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PKA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide _BMRB_code PKA _PDB_code PKA _Molecular_mass 352.857 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O8 O8 O . 0 . ? C9 C9 C . 0 . ? N18 N18 N . 0 . ? C17 C17 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C16 C16 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C19 C19 C . 0 . ? C24 C24 C . 0 . ? C23 C23 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? CL CL CL . 0 . ? H1C H1C H . 0 . ? H1A H1A H . 0 . ? H1B H1B H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? H3 H3 H . 0 . ? H4C H4C H . 0 . ? H4A H4A H . 0 . ? H4B H4B H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? H6C H6C H . 0 . ? H10 H10 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H23 H23 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 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 C22 C23 ? ? SING C22 C21 ? ? SING C23 C24 ? ? DOUB C21 C20 ? ? SING C24 CL ? ? DOUB C24 C19 ? ? DOUB C14 C15 ? ? SING C14 C13 ? ? SING C20 C19 ? ? SING C15 C16 ? ? SING C19 C17 ? ? DOUB C13 C12 ? ? DOUB C16 C17 ? ? SING C16 C11 ? ? SING C17 N18 ? ? SING C12 C11 ? ? DOUB C11 C10 ? ? DOUB N18 C9 ? ? SING C10 C9 ? ? SING C9 C7 ? ? SING C1 C2 ? ? SING C3 C4 ? ? SING C3 C2 ? ? SING C3 N5 ? ? SING C7 N5 ? ? DOUB C7 O8 ? ? SING N5 C6 ? ? SING C1 H1C ? ? SING C1 H1A ? ? SING C1 H1B ? ? SING C2 H2A ? ? SING C2 H2B ? ? SING C3 H3 ? ? SING C4 H4C ? ? SING C4 H4A ? ? SING C4 H4B ? ? SING C6 H6A ? ? SING C6 H6B ? ? SING C6 H6C ? ? SING C10 H10 ? ? SING C12 H12 ? ? SING C13 H13 ? ? SING C14 H14 ? ? SING C15 H15 ? ? SING C23 H23 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C22 H22 ? ? 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 $TRANSLOCATOR_PROTEIN_A147T Mouse 10090 Eukaryota Metazoa Mus musculus 'TSPO, BZRP' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TRANSLOCATOR_PROTEIN_A147T 'recombinant technology' . . . . PLASMID PET15PBR $entity_PKA 'chemical synthesis' . . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TRANSLOCATOR_PROTEIN_A147T . mM 0.3 0.7 '[U-100% 13C; U-100% 15N]' $entity_PKA 2.9 mM . . 'natural abundance' 2H-DPC 2 % . . [U-2H] H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TRANSLOCATOR_PROTEIN_A147T . mM 0.3 0.7 '[U-100% 13C; U-100% 15N; U-80% 2H]' $entity_PKA 2.9 mM . . 'natural abundance' 2H-DPC 2 % . . [U-2H] H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TRANSLOCATOR_PROTEIN_A147T . mM 0.3 0.7 '[U-100% 13C; U-100% 15N]' $entity_PKA 2.9 mM . . 'natural abundance' 2H-DPC 2 % . . [U-2H] D2O 100 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA_3.0 _Saveframe_category software _Name CYANA_3.0 _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRDRAW _Saveframe_category software _Name NMRDRAW _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2D_1H-13C_HSQC_ALIPHATIC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC ALIPHATIC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_AROMATIC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC AROMATIC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_ALIPHATIC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY ALIPHATIC' _Sample_label $sample_1 save_ save_3D_1H-_13C_NOESY_AROMATIC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H- 13C NOESY AROMATIC' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '2.9 mM (R)-PK11195 and 2% 2H-DPC' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 315 . 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' '2D 1H-13C HSQC ALIPHATIC' '2D 1H-13C HSQC AROMATIC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY ALIPHATIC' '3D 1H- 13C NOESY AROMATIC' '3D HN(CA)CB' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TRANSLOCATOR PROTEIN A147T' _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 1 1 MET HA H 4.360 0.02 1 2 1 1 MET HB2 H 2.272 0.02 2 3 1 1 MET HB3 H 2.023 0.02 2 4 1 1 MET HE H 2.020 0.02 1 5 1 1 MET HG2 H 2.158 0.02 2 6 1 1 MET HG3 H 1.994 0.02 2 7 1 1 MET CA C 57.408 0.30 1 8 1 1 MET CB C 32.152 0.30 1 9 1 1 MET CE C 17.695 0.30 1 10 1 1 MET CG C 31.790 0.30 1 11 2 2 PRO HA H 4.449 0.02 1 12 2 2 PRO HB2 H 1.275 0.02 2 13 2 2 PRO HB3 H 2.477 0.02 2 14 2 2 PRO HD2 H 2.959 0.02 2 15 2 2 PRO HD3 H 4.174 0.02 2 16 2 2 PRO HG2 H 0.920 0.02 2 17 2 2 PRO HG3 H 1.725 0.02 2 18 2 2 PRO CA C 62.237 0.30 1 19 2 2 PRO CB C 32.064 0.30 1 20 2 2 PRO CD C 50.752 0.30 1 21 2 2 PRO CG C 27.622 0.30 1 22 2 2 PRO N N 112.587 0.30 1 23 3 3 GLU H H 8.855 0.02 1 24 3 3 GLU HA H 4.236 0.02 1 25 3 3 GLU HB2 H 2.071 0.02 2 26 3 3 GLU HB3 H 2.259 0.02 2 27 3 3 GLU HG2 H 2.406 0.02 2 28 3 3 GLU HG3 H 2.379 0.02 2 29 3 3 GLU CA C 56.815 0.30 1 30 3 3 GLU CB C 28.938 0.30 1 31 3 3 GLU CG C 34.413 0.30 1 32 3 3 GLU N N 122.657 0.30 1 33 4 4 SER HA H 4.499 0.02 1 34 4 4 SER HB2 H 3.725 0.02 2 35 4 4 SER HB3 H 4.860 0.02 2 36 4 4 SER CA C 63.631 0.30 1 37 4 4 SER CB C 62.239 0.30 1 38 5 5 TRP H H 8.878 0.02 1 39 5 5 TRP HA H 4.506 0.02 1 40 5 5 TRP HB2 H 3.372 0.02 2 41 5 5 TRP HB3 H 3.348 0.02 2 42 5 5 TRP HD1 H 6.050 0.02 1 43 5 5 TRP HE1 H 10.725 0.02 1 44 5 5 TRP HZ2 H 7.525 0.02 1 45 5 5 TRP CA C 58.985 0.30 1 46 5 5 TRP CB C 30.219 0.30 1 47 5 5 TRP CD1 C 125.238 0.30 1 48 5 5 TRP CZ2 C 114.740 0.30 1 49 5 5 TRP N N 122.167 0.30 1 50 5 5 TRP NE1 N 130.950 0.30 1 51 6 6 VAL H H 8.413 0.02 1 52 6 6 VAL HA H 3.670 0.02 1 53 6 6 VAL HB H 2.387 0.02 1 54 6 6 VAL HG1 H 0.875 0.02 1 55 6 6 VAL HG2 H 0.910 0.02 1 56 6 6 VAL CA C 69.503 0.30 1 57 6 6 VAL CB C 29.415 0.30 1 58 6 6 VAL CG1 C 21.790 0.30 1 59 6 6 VAL CG2 C 23.913 0.30 1 60 6 6 VAL N N 113.883 0.30 1 61 7 7 PRO HA H 3.960 0.02 1 62 7 7 PRO HB2 H 2.134 0.02 2 63 7 7 PRO HB3 H 1.846 0.02 2 64 7 7 PRO HD2 H 4.037 0.02 2 65 7 7 PRO HD3 H 3.755 0.02 2 66 7 7 PRO HG2 H 2.452 0.02 2 67 7 7 PRO HG3 H 2.033 0.02 2 68 7 7 PRO CA C 66.544 0.30 1 69 7 7 PRO CB C 31.468 0.30 1 70 7 7 PRO CD C 50.593 0.30 1 71 7 7 PRO CG C 28.595 0.30 1 72 8 8 ALA H H 6.868 0.02 1 73 8 8 ALA HA H 3.094 0.02 1 74 8 8 ALA HB H 0.840 0.02 1 75 8 8 ALA CA C 55.675 0.30 1 76 8 8 ALA CB C 18.393 0.30 1 77 8 8 ALA N N 117.448 0.30 1 78 9 9 VAL H H 8.319 0.02 1 79 9 9 VAL HA H 3.624 0.02 1 80 9 9 VAL HB H 2.207 0.02 1 81 9 9 VAL HG1 H 1.010 0.02 1 82 9 9 VAL HG2 H 1.284 0.02 1 83 9 9 VAL CA C 66.855 0.30 1 84 9 9 VAL CB C 32.404 0.30 1 85 9 9 VAL CG1 C 22.143 0.30 1 86 9 9 VAL CG2 C 23.984 0.30 1 87 9 9 VAL N N 117.896 0.30 1 88 10 10 GLY H H 8.922 0.02 1 89 10 10 GLY HA2 H 3.580 0.02 2 90 10 10 GLY HA3 H 3.643 0.02 2 91 10 10 GLY CA C 48.322 0.30 1 92 10 10 GLY N N 105.961 0.30 1 93 11 11 LEU H H 8.359 0.02 1 94 11 11 LEU HA H 4.185 0.02 1 95 11 11 LEU HB2 H 1.569 0.02 2 96 11 11 LEU HB3 H 1.942 0.02 2 97 11 11 LEU HD1 H 0.886 0.02 1 98 11 11 LEU HD2 H 0.502 0.02 1 99 11 11 LEU HG H 1.659 0.02 1 100 11 11 LEU CA C 58.531 0.30 1 101 11 11 LEU CB C 40.372 0.30 1 102 11 11 LEU CD1 C 22.977 0.30 1 103 11 11 LEU CD2 C 24.810 0.30 1 104 11 11 LEU CG C 28.548 0.30 1 105 11 11 LEU N N 118.733 0.30 1 106 12 12 THR H H 7.359 0.02 1 107 12 12 THR HA H 4.298 0.02 1 108 12 12 THR HB H 3.877 0.02 1 109 12 12 THR HG2 H 1.513 0.02 1 110 12 12 THR CA C 68.344 0.30 1 111 12 12 THR CB C 68.638 0.30 1 112 12 12 THR CG2 C 21.992 0.30 1 113 12 12 THR N N 114.995 0.30 1 114 13 13 LEU H H 7.905 0.02 1 115 13 13 LEU HA H 4.612 0.02 1 116 13 13 LEU HB2 H 1.946 0.02 2 117 13 13 LEU HB3 H 1.543 0.02 2 118 13 13 LEU HD1 H 0.907 0.02 1 119 13 13 LEU HD2 H 0.937 0.02 1 120 13 13 LEU HG H 1.245 0.02 1 121 13 13 LEU CA C 56.820 0.30 1 122 13 13 LEU CB C 44.017 0.30 1 123 13 13 LEU CD1 C 25.681 0.30 1 124 13 13 LEU CD2 C 23.625 0.30 1 125 13 13 LEU CG C 27.952 0.30 1 126 13 13 LEU N N 118.153 0.30 1 127 14 14 VAL H H 8.078 0.02 1 128 14 14 VAL HA H 3.947 0.02 1 129 14 14 VAL HB H 2.512 0.02 1 130 14 14 VAL HG1 H 1.286 0.02 1 131 14 14 VAL HG2 H 1.309 0.02 1 132 14 14 VAL CA C 69.169 0.30 1 133 14 14 VAL CB C 31.116 0.30 1 134 14 14 VAL CG1 C 21.713 0.30 1 135 14 14 VAL CG2 C 25.247 0.30 1 136 14 14 VAL N N 118.323 0.30 1 137 15 15 PRO HA H 4.600 0.02 1 138 15 15 PRO HB2 H 2.036 0.02 2 139 15 15 PRO HB3 H 2.371 0.02 2 140 15 15 PRO HD2 H 3.718 0.02 2 141 15 15 PRO HD3 H 3.862 0.02 2 142 15 15 PRO HG2 H 1.951 0.02 2 143 15 15 PRO HG3 H 1.963 0.02 2 144 15 15 PRO CA C 67.512 0.30 1 145 15 15 PRO CB C 31.977 0.30 1 146 15 15 PRO CD C 49.829 0.30 1 147 15 15 PRO CG C 27.695 0.30 1 148 16 16 SER H H 7.260 0.02 1 149 16 16 SER HA H 3.870 0.02 1 150 16 16 SER HB2 H 4.148 0.02 2 151 16 16 SER HB3 H 3.940 0.02 2 152 16 16 SER CA C 62.919 0.30 1 153 16 16 SER CB C 63.535 0.30 1 154 16 16 SER N N 110.124 0.30 1 155 17 17 LEU H H 8.165 0.02 1 156 17 17 LEU HA H 4.076 0.02 1 157 17 17 LEU HB2 H 1.879 0.02 2 158 17 17 LEU HB3 H 1.468 0.02 2 159 17 17 LEU HD1 H 0.944 0.02 1 160 17 17 LEU HD2 H 0.839 0.02 1 161 17 17 LEU HG H 1.855 0.02 1 162 17 17 LEU CA C 58.833 0.30 1 163 17 17 LEU CB C 41.411 0.30 1 164 17 17 LEU CD1 C 25.381 0.30 1 165 17 17 LEU CD2 C 23.606 0.30 1 166 17 17 LEU CG C 27.100 0.30 1 167 17 17 LEU N N 122.966 0.30 1 168 18 18 GLY H H 6.980 0.02 1 169 18 18 GLY HA2 H 2.932 0.02 2 170 18 18 GLY HA3 H 1.519 0.02 2 171 18 18 GLY CA C 45.201 0.30 1 172 18 18 GLY N N 102.500 0.30 1 173 19 19 GLY H H 7.367 0.02 1 174 19 19 GLY HA2 H 3.831 0.02 2 175 19 19 GLY HA3 H 4.185 0.02 2 176 19 19 GLY CA C 47.538 0.30 1 177 19 19 GLY N N 109.258 0.30 1 178 20 20 PHE H H 8.492 0.02 1 179 20 20 PHE HA H 4.471 0.02 1 180 20 20 PHE HB2 H 3.222 0.02 2 181 20 20 PHE HB3 H 3.276 0.02 2 182 20 20 PHE HD1 H 7.300 0.02 3 183 20 20 PHE HD2 H 7.300 0.02 3 184 20 20 PHE HE1 H 7.319 0.02 1 185 20 20 PHE HE2 H 7.319 0.02 1 186 20 20 PHE HZ H 7.179 0.02 1 187 20 20 PHE CA C 62.188 0.30 1 188 20 20 PHE CB C 39.008 0.30 1 189 20 20 PHE CD1 C 131.738 0.30 1 190 20 20 PHE CD2 C 131.738 0.30 1 191 20 20 PHE CE1 C 131.321 0.30 1 192 20 20 PHE CE2 C 131.324 0.30 1 193 20 20 PHE CZ C 129.365 0.30 1 194 20 20 PHE N N 121.005 0.30 1 195 21 21 MET H H 7.780 0.02 1 196 21 21 MET HA H 4.210 0.02 1 197 21 21 MET HB2 H 2.599 0.02 2 198 21 21 MET HB3 H 2.120 0.02 2 199 21 21 MET HE H 2.082 0.02 1 200 21 21 MET HG2 H 2.123 0.02 2 201 21 21 MET HG3 H 2.606 0.02 2 202 21 21 MET CA C 59.224 0.30 1 203 21 21 MET CB C 32.854 0.30 1 204 21 21 MET CE C 17.773 0.30 1 205 21 21 MET CG C 32.629 0.30 1 206 21 21 MET N N 117.251 0.30 1 207 22 22 GLY H H 8.236 0.02 1 208 22 22 GLY HA2 H 4.167 0.02 2 209 22 22 GLY HA3 H 4.142 0.02 2 210 22 22 GLY CA C 48.169 0.30 1 211 22 22 GLY N N 107.327 0.30 1 212 23 23 ALA H H 8.281 0.02 1 213 23 23 ALA HA H 4.270 0.02 1 214 23 23 ALA HB H 1.729 0.02 1 215 23 23 ALA CA C 55.137 0.30 1 216 23 23 ALA CB C 18.701 0.30 1 217 23 23 ALA N N 122.007 0.30 1 218 24 24 TYR H H 8.083 0.02 1 219 24 24 TYR HA H 3.947 0.02 1 220 24 24 TYR HB2 H 2.922 0.02 2 221 24 24 TYR HB3 H 3.048 0.02 2 222 24 24 TYR HD1 H 6.445 0.02 1 223 24 24 TYR HD2 H 6.445 0.02 1 224 24 24 TYR HE1 H 6.657 0.02 1 225 24 24 TYR HE2 H 6.657 0.02 1 226 24 24 TYR CA C 62.235 0.30 1 227 24 24 TYR CB C 39.017 0.30 1 228 24 24 TYR CD1 C 133.100 0.30 1 229 24 24 TYR CD2 C 133.100 0.30 1 230 24 24 TYR CE1 C 118.380 0.30 1 231 24 24 TYR CE2 C 118.380 0.30 1 232 24 24 TYR N N 119.323 0.30 1 233 25 25 PHE H H 7.623 0.02 1 234 25 25 PHE HA H 4.286 0.02 1 235 25 25 PHE HB2 H 2.947 0.02 2 236 25 25 PHE HB3 H 3.206 0.02 2 237 25 25 PHE HD1 H 6.127 0.02 1 238 25 25 PHE HD2 H 6.127 0.02 1 239 25 25 PHE HE1 H 6.939 0.02 3 240 25 25 PHE HE2 H 6.939 0.02 3 241 25 25 PHE HZ H 7.302 0.02 1 242 25 25 PHE CA C 60.468 0.30 1 243 25 25 PHE CB C 39.934 0.30 1 244 25 25 PHE CD1 C 132.517 0.30 1 245 25 25 PHE CD2 C 132.517 0.30 1 246 25 25 PHE CE1 C 130.438 0.30 1 247 25 25 PHE CE2 C 130.438 0.30 1 248 25 25 PHE CZ C 129.961 0.30 1 249 25 25 PHE N N 113.367 0.30 1 250 26 26 VAL H H 7.473 0.02 1 251 26 26 VAL HA H 3.488 0.02 1 252 26 26 VAL HB H 2.026 0.02 1 253 26 26 VAL HG1 H 0.613 0.02 1 254 26 26 VAL HG2 H 0.583 0.02 1 255 26 26 VAL CA C 63.819 0.30 1 256 26 26 VAL CB C 32.432 0.30 1 257 26 26 VAL CG1 C 22.049 0.30 1 258 26 26 VAL CG2 C 21.586 0.30 1 259 26 26 VAL N N 118.799 0.30 1 260 27 27 ARG H H 7.184 0.02 1 261 27 27 ARG HA H 4.113 0.02 1 262 27 27 ARG HB2 H 1.898 0.02 2 263 27 27 ARG HB3 H 1.911 0.02 2 264 27 27 ARG HD2 H 3.131 0.02 2 265 27 27 ARG HD3 H 3.139 0.02 2 266 27 27 ARG HG2 H 1.718 0.02 2 267 27 27 ARG HG3 H 1.712 0.02 2 268 27 27 ARG CA C 57.270 0.30 1 269 27 27 ARG CB C 31.238 0.30 1 270 27 27 ARG CD C 44.089 0.30 1 271 27 27 ARG CG C 27.356 0.30 1 272 27 27 ARG N N 115.415 0.30 1 273 28 28 GLY H H 8.999 0.02 1 274 28 28 GLY HA2 H 4.219 0.02 2 275 28 28 GLY HA3 H 3.758 0.02 2 276 28 28 GLY CA C 46.861 0.30 1 277 28 28 GLY N N 111.916 0.30 1 278 29 29 GLU HA H 4.216 0.02 1 279 29 29 GLU HB2 H 2.216 0.02 2 280 29 29 GLU HB3 H 2.246 0.02 2 281 29 29 GLU HG2 H 2.524 0.02 2 282 29 29 GLU HG3 H 2.503 0.02 2 283 29 29 GLU CA C 59.458 0.30 1 284 29 29 GLU CB C 30.247 0.30 1 285 29 29 GLU CG C 36.840 0.30 1 286 30 30 GLY H H 8.522 0.02 1 287 30 30 GLY HA2 H 4.371 0.02 2 288 30 30 GLY HA3 H 4.418 0.02 2 289 30 30 GLY CA C 48.684 0.30 1 290 30 30 GLY N N 109.421 0.30 1 291 31 31 LEU H H 7.822 0.02 1 292 31 31 LEU HA H 4.506 0.02 1 293 31 31 LEU HB2 H 1.931 0.02 2 294 31 31 LEU HB3 H 1.957 0.02 2 295 31 31 LEU HD1 H 1.121 0.02 1 296 31 31 LEU HD2 H 1.034 0.02 1 297 31 31 LEU HG H 1.946 0.02 1 298 31 31 LEU CA C 58.357 0.30 1 299 31 31 LEU CB C 42.186 0.30 1 300 31 31 LEU CD1 C 25.545 0.30 1 301 31 31 LEU CD2 C 25.013 0.30 1 302 31 31 LEU CG C 27.470 0.30 1 303 31 31 LEU N N 123.479 0.30 1 304 32 32 ARG H H 7.812 0.02 1 305 32 32 ARG HA H 4.205 0.02 1 306 32 32 ARG HB2 H 2.078 0.02 2 307 32 32 ARG HB3 H 2.114 0.02 2 308 32 32 ARG HD2 H 3.406 0.02 2 309 32 32 ARG HD3 H 3.385 0.02 2 310 32 32 ARG HG2 H 1.780 0.02 2 311 32 32 ARG HG3 H 1.762 0.02 2 312 32 32 ARG CA C 60.245 0.30 1 313 32 32 ARG CB C 30.654 0.30 1 314 32 32 ARG CD C 43.769 0.30 1 315 32 32 ARG CG C 28.163 0.30 1 316 32 32 ARG N N 120.590 0.30 1 317 33 33 TRP H H 8.681 0.02 1 318 33 33 TRP HA H 4.478 0.02 1 319 33 33 TRP HB2 H 3.538 0.02 2 320 33 33 TRP HB3 H 3.912 0.02 2 321 33 33 TRP HD1 H 7.340 0.02 1 322 33 33 TRP HE1 H 10.232 0.02 1 323 33 33 TRP HZ2 H 7.131 0.02 1 324 33 33 TRP CA C 60.969 0.30 1 325 33 33 TRP CB C 27.883 0.30 1 326 33 33 TRP CD1 C 127.211 0.30 1 327 33 33 TRP CZ2 C 114.356 0.30 1 328 33 33 TRP N N 122.313 0.30 1 329 33 33 TRP NE1 N 130.515 0.30 1 330 34 34 TYR H H 8.760 0.02 1 331 34 34 TYR HA H 3.453 0.02 1 332 34 34 TYR HB2 H 3.739 0.02 2 333 34 34 TYR HB3 H 3.271 0.02 2 334 34 34 TYR HD1 H 6.970 0.02 1 335 34 34 TYR HD2 H 6.970 0.02 1 336 34 34 TYR HE1 H 6.837 0.02 1 337 34 34 TYR HE2 H 6.837 0.02 1 338 34 34 TYR CA C 61.278 0.30 1 339 34 34 TYR CB C 40.403 0.30 1 340 34 34 TYR CD1 C 133.222 0.30 1 341 34 34 TYR CD2 C 133.222 0.30 1 342 34 34 TYR CE1 C 118.461 0.30 1 343 34 34 TYR CE2 C 118.461 0.30 1 344 34 34 TYR N N 121.144 0.30 1 345 35 35 ALA H H 8.748 0.02 1 346 35 35 ALA HA H 3.950 0.02 1 347 35 35 ALA HB H 1.672 0.02 1 348 35 35 ALA CA C 55.381 0.30 1 349 35 35 ALA CB C 18.598 0.30 1 350 35 35 ALA N N 121.327 0.30 1 351 36 36 GLY H H 7.370 0.02 1 352 36 36 GLY HA2 H 3.872 0.02 2 353 36 36 GLY HA3 H 4.122 0.02 2 354 36 36 GLY CA C 45.540 0.30 1 355 36 36 GLY N N 102.934 0.30 1 356 37 37 LEU H H 6.855 0.02 1 357 37 37 LEU HA H 4.030 0.02 1 358 37 37 LEU HB2 H 1.158 0.02 2 359 37 37 LEU HB3 H 0.958 0.02 2 360 37 37 LEU HD1 H -0.011 0.02 1 361 37 37 LEU HD2 H 0.360 0.02 1 362 37 37 LEU HG H 1.248 0.02 1 363 37 37 LEU CA C 54.567 0.30 1 364 37 37 LEU CB C 41.759 0.30 1 365 37 37 LEU CD1 C 26.043 0.30 1 366 37 37 LEU CD2 C 21.278 0.30 1 367 37 37 LEU CG C 25.305 0.30 1 368 37 37 LEU N N 119.596 0.30 1 369 38 38 GLN H H 9.398 0.02 1 370 38 38 GLN HA H 4.315 0.02 1 371 38 38 GLN HB2 H 2.016 0.02 2 372 38 38 GLN HB3 H 2.000 0.02 2 373 38 38 GLN HE21 H 6.789 0.02 1 374 38 38 GLN HE22 H 7.421 0.02 1 375 38 38 GLN HG2 H 2.395 0.02 2 376 38 38 GLN HG3 H 2.380 0.02 2 377 38 38 GLN CA C 57.087 0.30 1 378 38 38 GLN CB C 28.718 0.30 1 379 38 38 GLN CG C 33.922 0.30 1 380 38 38 GLN N N 124.411 0.30 1 381 38 38 GLN NE2 N 112.504 0.30 1 382 39 39 LYS H H 8.550 0.02 1 383 39 39 LYS HA H 4.745 0.02 1 384 39 39 LYS HB2 H 2.600 0.02 2 385 39 39 LYS HB3 H 1.484 0.02 2 386 39 39 LYS HD2 H 1.433 0.02 2 387 39 39 LYS HD3 H 0.897 0.02 2 388 39 39 LYS HE2 H 2.517 0.02 2 389 39 39 LYS HE3 H 2.148 0.02 2 390 39 39 LYS HG2 H 1.117 0.02 2 391 39 39 LYS HG3 H 0.936 0.02 2 392 39 39 LYS CA C 53.850 0.30 1 393 39 39 LYS CB C 32.951 0.30 1 394 39 39 LYS CD C 29.914 0.30 1 395 39 39 LYS CE C 40.564 0.30 1 396 39 39 LYS CG C 27.707 0.30 1 397 39 39 LYS N N 126.604 0.30 1 398 40 40 PRO HA H 4.352 0.02 1 399 40 40 PRO HB2 H -0.015 0.02 2 400 40 40 PRO HB3 H 1.362 0.02 2 401 40 40 PRO HD2 H 2.972 0.02 2 402 40 40 PRO HD3 H 4.200 0.02 2 403 40 40 PRO HG2 H 0.858 0.02 2 404 40 40 PRO HG3 H 1.277 0.02 2 405 40 40 PRO CA C 62.379 0.30 1 406 40 40 PRO CB C 31.616 0.30 1 407 40 40 PRO CD C 50.647 0.30 1 408 40 40 PRO CG C 28.100 0.30 1 409 41 41 SER HA H 4.288 0.02 1 410 41 41 SER HB2 H 3.952 0.02 2 411 41 41 SER HB3 H 3.300 0.02 2 412 41 41 SER CA C 61.381 0.30 1 413 41 41 SER CB C 62.756 0.30 1 414 42 42 TRP H H 6.634 0.02 1 415 42 42 TRP HA H 4.741 0.02 1 416 42 42 TRP HB2 H 3.929 0.02 2 417 42 42 TRP HB3 H 3.187 0.02 2 418 42 42 TRP HD1 H 7.374 0.02 1 419 42 42 TRP HE1 H 10.598 0.02 1 420 42 42 TRP HZ2 H 6.747 0.02 1 421 42 42 TRP CA C 53.608 0.30 1 422 42 42 TRP CB C 27.834 0.30 1 423 42 42 TRP CD1 C 128.903 0.30 1 424 42 42 TRP CZ2 C 114.746 0.30 1 425 42 42 TRP N N 116.094 0.30 1 426 42 42 TRP NE1 N 132.962 0.30 1 427 43 43 HIS H H 7.153 0.02 1 428 43 43 HIS HA H 4.170 0.02 1 429 43 43 HIS HB2 H 3.095 0.02 2 430 43 43 HIS HB3 H 3.043 0.02 2 431 43 43 HIS HD2 H 6.677 0.02 1 432 43 43 HIS CA C 56.294 0.30 1 433 43 43 HIS CB C 29.632 0.30 1 434 43 43 HIS CD2 C 116.769 0.30 1 435 43 43 HIS N N 119.626 0.30 1 436 44 44 PRO HA H 4.877 0.02 1 437 44 44 PRO HB2 H 2.461 0.02 2 438 44 44 PRO HB3 H 2.123 0.02 2 439 44 44 PRO HD2 H 4.093 0.02 2 440 44 44 PRO HD3 H 3.435 0.02 2 441 44 44 PRO HG2 H 1.978 0.02 2 442 44 44 PRO HG3 H 2.426 0.02 2 443 44 44 PRO CA C 62.121 0.30 1 444 44 44 PRO CB C 31.289 0.30 1 445 44 44 PRO CD C 50.930 0.30 1 446 44 44 PRO CG C 28.253 0.30 1 447 45 45 PRO HA H 4.869 0.02 1 448 45 45 PRO HB2 H 1.748 0.02 2 449 45 45 PRO HB3 H 2.770 0.02 2 450 45 45 PRO HD2 H 3.445 0.02 2 451 45 45 PRO HD3 H 4.082 0.02 2 452 45 45 PRO HG2 H 2.422 0.02 2 453 45 45 PRO HG3 H 1.978 0.02 2 454 45 45 PRO CA C 62.656 0.30 1 455 45 45 PRO CB C 33.301 0.30 1 456 45 45 PRO CD C 51.034 0.30 1 457 45 45 PRO CG C 28.146 0.30 1 458 46 46 ARG HA H 4.088 0.02 1 459 46 46 ARG HB2 H 2.226 0.02 2 460 46 46 ARG HB3 H 2.321 0.02 2 461 46 46 ARG HD2 H 3.425 0.02 2 462 46 46 ARG HD3 H 3.415 0.02 2 463 46 46 ARG HG2 H 1.861 0.02 2 464 46 46 ARG HG3 H 1.977 0.02 2 465 46 46 ARG CA C 60.758 0.30 1 466 46 46 ARG CB C 30.539 0.30 1 467 46 46 ARG CD C 44.124 0.30 1 468 46 46 ARG CG C 27.216 0.30 1 469 47 47 TRP H H 8.239 0.02 1 470 47 47 TRP HA H 4.666 0.02 1 471 47 47 TRP HB2 H 3.809 0.02 2 472 47 47 TRP HB3 H 3.452 0.02 2 473 47 47 TRP HD1 H 7.836 0.02 1 474 47 47 TRP HE1 H 11.159 0.02 1 475 47 47 TRP HZ2 H 7.615 0.02 1 476 47 47 TRP CA C 58.940 0.30 1 477 47 47 TRP CB C 28.525 0.30 1 478 47 47 TRP CD1 C 128.886 0.30 1 479 47 47 TRP CZ2 C 115.216 0.30 1 480 47 47 TRP N N 115.686 0.30 1 481 47 47 TRP NE1 N 132.922 0.30 1 482 48 48 THR H H 6.889 0.02 1 483 48 48 THR HA H 3.618 0.02 1 484 48 48 THR HB H 3.761 0.02 1 485 48 48 THR HG2 H -0.122 0.02 1 486 48 48 THR CA C 63.721 0.30 1 487 48 48 THR CB C 70.042 0.30 1 488 48 48 THR CG2 C 21.539 0.30 1 489 48 48 THR N N 108.252 0.30 1 490 49 49 LEU H H 7.271 0.02 1 491 49 49 LEU HA H 4.075 0.02 1 492 49 49 LEU HB2 H 2.125 0.02 2 493 49 49 LEU HB3 H 1.673 0.02 2 494 49 49 LEU HD1 H 1.356 0.02 1 495 49 49 LEU HD2 H 1.353 0.02 1 496 49 49 LEU HG H 2.153 0.02 1 497 49 49 LEU CA C 59.452 0.30 1 498 49 49 LEU CB C 42.253 0.30 1 499 49 49 LEU CD1 C 27.402 0.30 1 500 49 49 LEU CD2 C 23.494 0.30 1 501 49 49 LEU CG C 27.558 0.30 1 502 49 49 LEU N N 120.364 0.30 1 503 50 50 ALA H H 9.196 0.02 1 504 50 50 ALA HA H 4.500 0.02 1 505 50 50 ALA HB H 1.587 0.02 1 506 50 50 ALA CA C 57.146 0.30 1 507 50 50 ALA CB C 15.958 0.30 1 508 50 50 ALA N N 120.749 0.30 1 509 51 51 PRO HA H 4.464 0.02 1 510 51 51 PRO HB2 H 2.211 0.02 2 511 51 51 PRO HB3 H 2.057 0.02 2 512 51 51 PRO HD2 H 3.830 0.02 2 513 51 51 PRO HD3 H 3.844 0.02 2 514 51 51 PRO HG2 H 1.750 0.02 2 515 51 51 PRO HG3 H 1.716 0.02 2 516 51 51 PRO CA C 59.296 0.30 1 517 51 51 PRO CB C 31.092 0.30 1 518 51 51 PRO CD C 50.869 0.30 1 519 51 51 PRO CG C 27.532 0.30 1 520 52 52 ILE H H 7.651 0.02 1 521 52 52 ILE HA H 3.223 0.02 1 522 52 52 ILE HB H 1.330 0.02 1 523 52 52 ILE HD1 H 0.178 0.02 1 524 52 52 ILE HG12 H 1.643 0.02 2 525 52 52 ILE HG13 H 0.259 0.02 2 526 52 52 ILE HG2 H -1.003 0.02 1 527 52 52 ILE CA C 67.041 0.30 1 528 52 52 ILE CB C 37.771 0.30 1 529 52 52 ILE CD1 C 13.874 0.30 1 530 52 52 ILE CG1 C 30.506 0.30 1 531 52 52 ILE CG2 C 14.656 0.30 1 532 52 52 ILE N N 119.205 0.30 1 533 53 53 TRP H H 8.394 0.02 1 534 53 53 TRP HA H 3.950 0.02 1 535 53 53 TRP HB2 H 3.085 0.02 2 536 53 53 TRP HB3 H 3.059 0.02 2 537 53 53 TRP HD1 H 7.010 0.02 1 538 53 53 TRP HE1 H 10.403 0.02 1 539 53 53 TRP HZ2 H 5.646 0.02 1 540 53 53 TRP CA C 62.189 0.30 1 541 53 53 TRP CB C 30.241 0.30 1 542 53 53 TRP CD1 C 127.288 0.30 1 543 53 53 TRP CZ2 C 113.402 0.30 1 544 53 53 TRP N N 119.085 0.30 1 545 53 53 TRP NE1 N 129.174 0.30 1 546 54 54 GLY H H 9.422 0.02 1 547 54 54 GLY HA2 H 3.712 0.02 2 548 54 54 GLY HA3 H 4.164 0.02 2 549 54 54 GLY CA C 48.162 0.30 1 550 54 54 GLY N N 106.031 0.30 1 551 55 55 THR H H 7.843 0.02 1 552 55 55 THR HA H 3.902 0.02 1 553 55 55 THR HB H 4.250 0.02 1 554 55 55 THR HG2 H 1.111 0.02 1 555 55 55 THR CA C 68.783 0.30 1 556 55 55 THR CB C 67.913 0.30 1 557 55 55 THR CG2 C 21.482 0.30 1 558 55 55 THR N N 120.975 0.30 1 559 56 56 LEU H H 8.434 0.02 1 560 56 56 LEU HA H 4.008 0.02 1 561 56 56 LEU HB2 H 0.823 0.02 2 562 56 56 LEU HB3 H 1.238 0.02 2 563 56 56 LEU HD1 H -0.232 0.02 1 564 56 56 LEU HD2 H 0.517 0.02 1 565 56 56 LEU HG H 1.600 0.02 1 566 56 56 LEU CA C 58.602 0.30 1 567 56 56 LEU CB C 41.967 0.30 1 568 56 56 LEU CD1 C 27.307 0.30 1 569 56 56 LEU CD2 C 21.915 0.30 1 570 56 56 LEU CG C 25.602 0.30 1 571 56 56 LEU N N 121.106 0.30 1 572 57 57 TYR H H 9.408 0.02 1 573 57 57 TYR HA H 4.757 0.02 1 574 57 57 TYR HB2 H 3.702 0.02 2 575 57 57 TYR HB3 H 3.301 0.02 2 576 57 57 TYR HD1 H 7.042 0.02 3 577 57 57 TYR HD2 H 7.042 0.02 3 578 57 57 TYR HE1 H 6.847 0.02 1 579 57 57 TYR HE2 H 6.847 0.02 1 580 57 57 TYR CA C 60.598 0.30 1 581 57 57 TYR CB C 39.215 0.30 1 582 57 57 TYR CD1 C 131.163 0.30 1 583 57 57 TYR CD2 C 131.161 0.30 1 584 57 57 TYR CE1 C 118.623 0.30 1 585 57 57 TYR CE2 C 118.623 0.30 1 586 57 57 TYR N N 118.953 0.30 1 587 58 58 SER H H 7.719 0.02 1 588 58 58 SER HA H 4.901 0.02 1 589 58 58 SER HB2 H 3.805 0.02 2 590 58 58 SER HB3 H 4.234 0.02 2 591 58 58 SER CA C 62.860 0.30 1 592 58 58 SER CB C 63.320 0.30 1 593 58 58 SER N N 115.425 0.30 1 594 59 59 ALA H H 8.806 0.02 1 595 59 59 ALA HA H 4.326 0.02 1 596 59 59 ALA HB H 1.734 0.02 1 597 59 59 ALA CA C 56.085 0.30 1 598 59 59 ALA CB C 18.532 0.30 1 599 59 59 ALA N N 124.287 0.30 1 600 60 60 MET H H 8.519 0.02 1 601 60 60 MET HA H 4.502 0.02 1 602 60 60 MET HB2 H 2.261 0.02 2 603 60 60 MET HB3 H 2.240 0.02 2 604 60 60 MET HE H 1.208 0.02 1 605 60 60 MET HG2 H 2.240 0.02 2 606 60 60 MET HG3 H 2.276 0.02 2 607 60 60 MET CA C 59.365 0.30 1 608 60 60 MET CB C 32.257 0.30 1 609 60 60 MET CE C 13.547 0.30 1 610 60 60 MET CG C 32.175 0.30 1 611 60 60 MET N N 116.209 0.30 1 612 61 61 GLY H H 8.660 0.02 1 613 61 61 GLY HA2 H 4.578 0.02 2 614 61 61 GLY HA3 H 3.880 0.02 2 615 61 61 GLY CA C 48.338 0.30 1 616 61 61 GLY N N 111.700 0.30 1 617 62 62 TYR H H 9.353 0.02 1 618 62 62 TYR HA H 4.532 0.02 1 619 62 62 TYR HB2 H 3.513 0.02 2 620 62 62 TYR HB3 H 3.033 0.02 2 621 62 62 TYR HD1 H 7.109 0.02 1 622 62 62 TYR HD2 H 7.109 0.02 1 623 62 62 TYR HE1 H 6.764 0.02 3 624 62 62 TYR HE2 H 6.767 0.02 3 625 62 62 TYR CA C 62.512 0.30 1 626 62 62 TYR CB C 38.494 0.30 1 627 62 62 TYR CD1 C 133.090 0.30 1 628 62 62 TYR CD2 C 133.090 0.30 1 629 62 62 TYR CE1 C 118.084 0.30 1 630 62 62 TYR CE2 C 118.076 0.30 1 631 62 62 TYR N N 127.832 0.30 1 632 63 63 GLY H H 8.893 0.02 1 633 63 63 GLY HA2 H 1.277 0.02 2 634 63 63 GLY HA3 H 3.941 0.02 2 635 63 63 GLY CA C 48.930 0.30 1 636 63 63 GLY N N 107.240 0.30 1 637 64 64 SER H H 8.476 0.02 1 638 64 64 SER HA H 3.286 0.02 1 639 64 64 SER HB2 H 3.158 0.02 2 640 64 64 SER HB3 H 3.728 0.02 2 641 64 64 SER CA C 62.328 0.30 1 642 64 64 SER CB C 62.414 0.30 1 643 64 64 SER N N 118.762 0.30 1 644 65 65 TYR H H 7.395 0.02 1 645 65 65 TYR HA H 4.371 0.02 1 646 65 65 TYR HB2 H 3.410 0.02 2 647 65 65 TYR HB3 H 3.062 0.02 2 648 65 65 TYR HD1 H 6.750 0.02 1 649 65 65 TYR HD2 H 6.750 0.02 1 650 65 65 TYR HE1 H 6.756 0.02 3 651 65 65 TYR HE2 H 6.756 0.02 3 652 65 65 TYR CA C 60.340 0.30 1 653 65 65 TYR CB C 36.940 0.30 1 654 65 65 TYR CD1 C 133.877 0.30 1 655 65 65 TYR CD2 C 133.877 0.30 1 656 65 65 TYR CE1 C 118.155 0.30 1 657 65 65 TYR CE2 C 118.155 0.30 1 658 65 65 TYR N N 125.184 0.30 1 659 66 66 ILE H H 7.870 0.02 1 660 66 66 ILE HA H 3.083 0.02 1 661 66 66 ILE HB H 1.943 0.02 1 662 66 66 ILE HD1 H 0.722 0.02 1 663 66 66 ILE HG12 H 0.888 0.02 2 664 66 66 ILE HG13 H 1.389 0.02 2 665 66 66 ILE HG2 H 0.788 0.02 1 666 66 66 ILE CA C 65.585 0.30 1 667 66 66 ILE CB C 36.957 0.30 1 668 66 66 ILE CD1 C 12.937 0.30 1 669 66 66 ILE CG1 C 27.854 0.30 1 670 66 66 ILE CG2 C 18.317 0.30 1 671 66 66 ILE N N 121.447 0.30 1 672 67 67 VAL H H 7.491 0.02 1 673 67 67 VAL HA H 3.076 0.02 1 674 67 67 VAL HB H 1.361 0.02 1 675 67 67 VAL HG1 H 0.473 0.02 1 676 67 67 VAL HG2 H -0.317 0.02 1 677 67 67 VAL CA C 67.918 0.30 1 678 67 67 VAL CB C 31.492 0.30 1 679 67 67 VAL CG1 C 21.914 0.30 1 680 67 67 VAL CG2 C 21.864 0.30 1 681 67 67 VAL N N 119.329 0.30 1 682 68 68 TRP H H 8.308 0.02 1 683 68 68 TRP HA H 3.739 0.02 1 684 68 68 TRP HB2 H 3.156 0.02 2 685 68 68 TRP HB3 H 2.447 0.02 2 686 68 68 TRP HD1 H 7.479 0.02 1 687 68 68 TRP HE1 H 9.182 0.02 1 688 68 68 TRP HZ2 H 7.632 0.02 1 689 68 68 TRP CA C 62.339 0.30 1 690 68 68 TRP CB C 29.343 0.30 1 691 68 68 TRP CD1 C 126.948 0.30 1 692 68 68 TRP CZ2 C 115.272 0.30 1 693 68 68 TRP N N 120.977 0.30 1 694 68 68 TRP NE1 N 128.819 0.30 1 695 69 69 LYS H H 8.842 0.02 1 696 69 69 LYS HA H 3.419 0.02 1 697 69 69 LYS HB2 H 1.543 0.02 2 698 69 69 LYS HB3 H 1.652 0.02 2 699 69 69 LYS HD2 H 1.643 0.02 2 700 69 69 LYS HD3 H 1.601 0.02 2 701 69 69 LYS HE2 H 2.949 0.02 2 702 69 69 LYS HE3 H 2.883 0.02 2 703 69 69 LYS HG2 H 1.279 0.02 2 704 69 69 LYS HG3 H 1.301 0.02 2 705 69 69 LYS CA C 59.370 0.30 1 706 69 69 LYS CB C 32.258 0.30 1 707 69 69 LYS CD C 29.557 0.30 1 708 69 69 LYS CE C 42.048 0.30 1 709 69 69 LYS CG C 24.775 0.30 1 710 69 69 LYS N N 119.135 0.30 1 711 70 70 GLU H H 8.318 0.02 1 712 70 70 GLU HA H 4.006 0.02 1 713 70 70 GLU HB2 H 1.969 0.02 2 714 70 70 GLU HB3 H 2.015 0.02 2 715 70 70 GLU HG2 H 2.457 0.02 2 716 70 70 GLU HG3 H 2.186 0.02 2 717 70 70 GLU CA C 58.871 0.30 1 718 70 70 GLU CB C 29.556 0.30 1 719 70 70 GLU CG C 35.984 0.30 1 720 70 70 GLU N N 120.864 0.30 1 721 71 71 LEU H H 7.772 0.02 1 722 71 71 LEU HA H 4.295 0.02 1 723 71 71 LEU HB2 H 1.513 0.02 2 724 71 71 LEU HB3 H 1.699 0.02 2 725 71 71 LEU HD1 H 0.798 0.02 1 726 71 71 LEU HD2 H 0.873 0.02 1 727 71 71 LEU HG H 1.822 0.02 1 728 71 71 LEU CA C 55.347 0.30 1 729 71 71 LEU CB C 42.092 0.30 1 730 71 71 LEU CD1 C 27.163 0.30 1 731 71 71 LEU CD2 C 22.954 0.30 1 732 71 71 LEU CG C 26.676 0.30 1 733 71 71 LEU N N 116.028 0.30 1 734 72 72 GLY H H 7.439 0.02 1 735 72 72 GLY HA2 H 3.956 0.02 2 736 72 72 GLY HA3 H 3.428 0.02 2 737 72 72 GLY CA C 45.588 0.30 1 738 72 72 GLY N N 107.197 0.30 1 739 73 73 GLY H H 7.697 0.02 1 740 73 73 GLY HA2 H 1.660 0.02 2 741 73 73 GLY HA3 H 3.725 0.02 2 742 73 73 GLY CA C 42.885 0.30 1 743 73 73 GLY N N 109.596 0.30 1 744 74 74 PHE H H 8.871 0.02 1 745 74 74 PHE HA H 4.648 0.02 1 746 74 74 PHE HB2 H 3.334 0.02 2 747 74 74 PHE HB3 H 3.144 0.02 2 748 74 74 PHE HD1 H 7.501 0.02 1 749 74 74 PHE HD2 H 7.501 0.02 1 750 74 74 PHE HE1 H 7.329 0.02 1 751 74 74 PHE HE2 H 7.329 0.02 1 752 74 74 PHE HZ H 7.494 0.02 1 753 74 74 PHE CA C 57.377 0.30 1 754 74 74 PHE CB C 37.616 0.30 1 755 74 74 PHE CD1 C 132.321 0.30 1 756 74 74 PHE CD2 C 132.321 0.30 1 757 74 74 PHE CE1 C 131.645 0.30 1 758 74 74 PHE CE2 C 131.645 0.30 1 759 74 74 PHE CZ C 132.068 0.30 1 760 74 74 PHE N N 122.318 0.30 1 761 75 75 THR H H 7.546 0.02 1 762 75 75 THR HA H 4.597 0.02 1 763 75 75 THR HB H 4.712 0.02 1 764 75 75 THR HG2 H 1.076 0.02 1 765 75 75 THR CA C 60.316 0.30 1 766 75 75 THR CB C 72.205 0.30 1 767 75 75 THR CG2 C 21.997 0.30 1 768 75 75 THR N N 113.890 0.30 1 769 76 76 GLU H H 9.264 0.02 1 770 76 76 GLU HA H 4.140 0.02 1 771 76 76 GLU HB2 H 2.216 0.02 2 772 76 76 GLU HB3 H 2.229 0.02 2 773 76 76 GLU HG2 H 2.471 0.02 2 774 76 76 GLU HG3 H 2.480 0.02 2 775 76 76 GLU CA C 60.797 0.30 1 776 76 76 GLU CB C 29.588 0.30 1 777 76 76 GLU CG C 37.012 0.30 1 778 76 76 GLU N N 120.732 0.30 1 779 77 77 ASP H H 8.129 0.02 1 780 77 77 ASP HA H 4.614 0.02 1 781 77 77 ASP HB2 H 2.786 0.02 2 782 77 77 ASP HB3 H 2.578 0.02 2 783 77 77 ASP CA C 56.782 0.30 1 784 77 77 ASP CB C 41.437 0.30 1 785 77 77 ASP N N 117.502 0.30 1 786 78 78 ALA H H 7.862 0.02 1 787 78 78 ALA HA H 4.351 0.02 1 788 78 78 ALA HB H 1.733 0.02 1 789 78 78 ALA CA C 52.778 0.30 1 790 78 78 ALA CB C 20.535 0.30 1 791 78 78 ALA N N 120.064 0.30 1 792 79 79 MET H H 7.544 0.02 1 793 79 79 MET HA H 4.139 0.02 1 794 79 79 MET HB2 H 2.237 0.02 2 795 79 79 MET HB3 H 2.434 0.02 2 796 79 79 MET HE H 2.202 0.02 1 797 79 79 MET HG2 H 2.684 0.02 2 798 79 79 MET HG3 H 2.869 0.02 2 799 79 79 MET CA C 60.670 0.30 1 800 79 79 MET CB C 33.274 0.30 1 801 79 79 MET CE C 17.900 0.30 1 802 79 79 MET CG C 32.994 0.30 1 803 79 79 MET N N 118.788 0.30 1 804 80 80 VAL H H 9.028 0.02 1 805 80 80 VAL HA H 4.192 0.02 1 806 80 80 VAL HB H 2.523 0.02 1 807 80 80 VAL HG1 H 1.061 0.02 1 808 80 80 VAL HG2 H 1.206 0.02 1 809 80 80 VAL CA C 68.785 0.30 1 810 80 80 VAL CB C 29.371 0.30 1 811 80 80 VAL CG1 C 22.077 0.30 1 812 80 80 VAL CG2 C 24.002 0.30 1 813 80 80 VAL N N 115.608 0.30 1 814 81 81 PRO HA H 4.594 0.02 1 815 81 81 PRO HB2 H 2.371 0.02 2 816 81 81 PRO HB3 H 2.398 0.02 2 817 81 81 PRO HD2 H 4.082 0.02 2 818 81 81 PRO HD3 H 3.807 0.02 2 819 81 81 PRO HG2 H 1.935 0.02 2 820 81 81 PRO HG3 H 1.968 0.02 2 821 81 81 PRO CA C 67.268 0.30 1 822 81 81 PRO CB C 31.998 0.30 1 823 81 81 PRO CD C 49.606 0.30 1 824 81 81 PRO CG C 27.475 0.30 1 825 82 82 LEU H H 8.660 0.02 1 826 82 82 LEU HA H 5.207 0.02 1 827 82 82 LEU HB2 H 1.719 0.02 2 828 82 82 LEU HB3 H 2.370 0.02 2 829 82 82 LEU HD1 H 1.109 0.02 1 830 82 82 LEU HD2 H 1.030 0.02 1 831 82 82 LEU HG H 1.840 0.02 1 832 82 82 LEU CA C 56.794 0.30 1 833 82 82 LEU CB C 41.478 0.30 1 834 82 82 LEU CD1 C 26.077 0.30 1 835 82 82 LEU CD2 C 22.605 0.30 1 836 82 82 LEU CG C 28.064 0.30 1 837 82 82 LEU N N 114.751 0.30 1 838 83 83 GLY H H 8.485 0.02 1 839 83 83 GLY HA2 H 4.424 0.02 2 840 83 83 GLY HA3 H 3.991 0.02 2 841 83 83 GLY CA C 48.196 0.30 1 842 83 83 GLY N N 117.586 0.30 1 843 84 84 LEU H H 8.683 0.02 1 844 84 84 LEU HA H 4.174 0.02 1 845 84 84 LEU HB2 H 1.702 0.02 2 846 84 84 LEU HB3 H 1.971 0.02 2 847 84 84 LEU HD1 H 0.906 0.02 1 848 84 84 LEU HD2 H 0.881 0.02 1 849 84 84 LEU HG H 1.912 0.02 1 850 84 84 LEU CA C 58.984 0.30 1 851 84 84 LEU CB C 42.056 0.30 1 852 84 84 LEU CD1 C 24.139 0.30 1 853 84 84 LEU CD2 C 27.359 0.30 1 854 84 84 LEU CG C 27.621 0.30 1 855 84 84 LEU N N 122.371 0.30 1 856 85 85 TYR H H 6.860 0.02 1 857 85 85 TYR HA H 4.284 0.02 1 858 85 85 TYR HB2 H 4.324 0.02 2 859 85 85 TYR HB3 H 3.615 0.02 2 860 85 85 TYR HD1 H 7.139 0.02 1 861 85 85 TYR HD2 H 7.139 0.02 1 862 85 85 TYR HE1 H 6.863 0.02 1 863 85 85 TYR HE2 H 6.863 0.02 1 864 85 85 TYR CA C 61.605 0.30 1 865 85 85 TYR CB C 39.390 0.30 1 866 85 85 TYR CD1 C 133.127 0.30 1 867 85 85 TYR CD2 C 133.127 0.30 1 868 85 85 TYR CE1 C 118.346 0.30 1 869 85 85 TYR CE2 C 118.346 0.30 1 870 85 85 TYR N N 116.244 0.30 1 871 86 86 THR H H 8.368 0.02 1 872 86 86 THR HA H 4.416 0.02 1 873 86 86 THR HB H 4.390 0.02 1 874 86 86 THR HG2 H 1.161 0.02 1 875 86 86 THR CA C 67.682 0.30 1 876 86 86 THR CB C 67.668 0.30 1 877 86 86 THR CG2 C 22.073 0.30 1 878 86 86 THR N N 118.007 0.30 1 879 87 87 GLY H H 8.554 0.02 1 880 87 87 GLY HA2 H 3.559 0.02 2 881 87 87 GLY HA3 H 3.724 0.02 2 882 87 87 GLY CA C 47.960 0.30 1 883 87 87 GLY N N 108.423 0.30 1 884 88 88 GLN H H 8.381 0.02 1 885 88 88 GLN HA H 4.230 0.02 1 886 88 88 GLN HB2 H 2.257 0.02 2 887 88 88 GLN HB3 H 2.075 0.02 2 888 88 88 GLN HE21 H 6.850 0.02 1 889 88 88 GLN HE22 H 7.542 0.02 1 890 88 88 GLN HG2 H 2.381 0.02 2 891 88 88 GLN HG3 H 2.394 0.02 2 892 88 88 GLN CA C 58.703 0.30 1 893 88 88 GLN CB C 29.053 0.30 1 894 88 88 GLN CG C 34.334 0.30 1 895 88 88 GLN N N 118.160 0.30 1 896 88 88 GLN NE2 N 112.211 0.30 1 897 89 89 LEU H H 7.575 0.02 1 898 89 89 LEU HA H 3.533 0.02 1 899 89 89 LEU HB2 H 0.819 0.02 2 900 89 89 LEU HB3 H 1.230 0.02 2 901 89 89 LEU HD1 H 0.792 0.02 1 902 89 89 LEU HD2 H 0.540 0.02 1 903 89 89 LEU HG H 0.166 0.02 1 904 89 89 LEU CA C 57.779 0.30 1 905 89 89 LEU CB C 41.936 0.30 1 906 89 89 LEU CD1 C 24.011 0.30 1 907 89 89 LEU CD2 C 25.508 0.30 1 908 89 89 LEU CG C 25.988 0.30 1 909 89 89 LEU N N 123.842 0.30 1 910 90 90 ALA H H 7.866 0.02 1 911 90 90 ALA HA H 3.801 0.02 1 912 90 90 ALA HB H 1.403 0.02 1 913 90 90 ALA CA C 55.698 0.30 1 914 90 90 ALA CB C 17.922 0.30 1 915 90 90 ALA N N 119.648 0.30 1 916 91 91 LEU H H 7.476 0.02 1 917 91 91 LEU HA H 4.243 0.02 1 918 91 91 LEU HB2 H 1.927 0.02 2 919 91 91 LEU HB3 H 2.220 0.02 2 920 91 91 LEU HD1 H 0.808 0.02 1 921 91 91 LEU HD2 H 0.948 0.02 1 922 91 91 LEU HG H 1.716 0.02 1 923 91 91 LEU CA C 57.915 0.30 1 924 91 91 LEU CB C 42.159 0.30 1 925 91 91 LEU CD1 C 26.435 0.30 1 926 91 91 LEU CD2 C 22.042 0.30 1 927 91 91 LEU CG C 27.347 0.30 1 928 91 91 LEU N N 114.374 0.30 1 929 92 92 ASN H H 8.767 0.02 1 930 92 92 ASN HA H 4.518 0.02 1 931 92 92 ASN HB2 H 2.873 0.02 2 932 92 92 ASN HB3 H 2.893 0.02 2 933 92 92 ASN HD21 H 7.617 0.02 1 934 92 92 ASN HD22 H 6.911 0.02 1 935 92 92 ASN CA C 59.018 0.30 1 936 92 92 ASN CB C 39.497 0.30 1 937 92 92 ASN N N 124.831 0.30 1 938 92 92 ASN ND2 N 112.710 0.30 1 939 93 93 TRP H H 8.967 0.02 1 940 93 93 TRP HA H 4.831 0.02 1 941 93 93 TRP HB2 H 3.125 0.02 2 942 93 93 TRP HB3 H 3.683 0.02 2 943 93 93 TRP HD1 H 7.368 0.02 1 944 93 93 TRP HE1 H 9.671 0.02 1 945 93 93 TRP HZ2 H 7.997 0.02 1 946 93 93 TRP CA C 57.386 0.30 1 947 93 93 TRP CB C 29.435 0.30 1 948 93 93 TRP CD1 C 127.621 0.30 1 949 93 93 TRP CZ2 C 114.675 0.30 1 950 93 93 TRP N N 119.610 0.30 1 951 93 93 TRP NE1 N 124.983 0.30 1 952 94 94 ALA H H 7.889 0.02 1 953 94 94 ALA HA H 4.148 0.02 1 954 94 94 ALA HB H 1.606 0.02 1 955 94 94 ALA CA C 53.613 0.30 1 956 94 94 ALA CB C 18.701 0.30 1 957 94 94 ALA N N 116.823 0.30 1 958 95 95 TRP H H 8.141 0.02 1 959 95 95 TRP HA H 4.117 0.02 1 960 95 95 TRP HB2 H 3.248 0.02 2 961 95 95 TRP HB3 H 3.434 0.02 2 962 95 95 TRP HD1 H 7.511 0.02 1 963 95 95 TRP HE1 H 9.367 0.02 1 964 95 95 TRP HZ2 H 6.363 0.02 1 965 95 95 TRP CA C 65.688 0.30 1 966 95 95 TRP CB C 28.741 0.30 1 967 95 95 TRP CD1 C 127.135 0.30 1 968 95 95 TRP CZ2 C 114.043 0.30 1 969 95 95 TRP N N 118.836 0.30 1 970 95 95 TRP NE1 N 129.174 0.30 1 971 97 97 PRO HA H 4.599 0.02 1 972 97 97 PRO HB2 H 2.383 0.02 2 973 97 97 PRO HB3 H 2.034 0.02 2 974 97 97 PRO HD2 H 4.084 0.02 2 975 97 97 PRO HD3 H 3.755 0.02 2 976 97 97 PRO HG2 H 2.094 0.02 2 977 97 97 PRO HG3 H 1.773 0.02 2 978 97 97 PRO CA C 67.433 0.30 1 979 97 97 PRO CB C 32.171 0.30 1 980 97 97 PRO CD C 50.567 0.30 1 981 97 97 PRO CG C 27.987 0.30 1 982 98 98 ILE H H 7.453 0.02 1 983 98 98 ILE HA H 3.407 0.02 1 984 98 98 ILE HB H 1.650 0.02 1 985 98 98 ILE HD1 H 0.796 0.02 1 986 98 98 ILE HG12 H 0.652 0.02 2 987 98 98 ILE HG13 H 2.214 0.02 2 988 98 98 ILE HG2 H 0.910 0.02 1 989 98 98 ILE CA C 66.659 0.30 1 990 98 98 ILE CB C 39.708 0.30 1 991 98 98 ILE CD1 C 14.559 0.30 1 992 98 98 ILE CG1 C 29.621 0.30 1 993 98 98 ILE CG2 C 19.402 0.30 1 994 98 98 ILE N N 118.121 0.30 1 995 99 99 PHE H H 8.341 0.02 1 996 99 99 PHE HA H 4.546 0.02 1 997 99 99 PHE HB2 H 3.135 0.02 2 998 99 99 PHE HB3 H 3.264 0.02 2 999 99 99 PHE HD1 H 7.311 0.02 1 1000 99 99 PHE HD2 H 7.311 0.02 1 1001 99 99 PHE HE1 H 7.294 0.02 1 1002 99 99 PHE HE2 H 7.294 0.02 1 1003 99 99 PHE HZ H 7.222 0.02 1 1004 99 99 PHE CA C 62.239 0.30 1 1005 99 99 PHE CB C 39.654 0.30 1 1006 99 99 PHE CD1 C 132.312 0.30 1 1007 99 99 PHE CD2 C 132.312 0.30 1 1008 99 99 PHE CE1 C 131.377 0.30 1 1009 99 99 PHE CE2 C 131.377 0.30 1 1010 99 99 PHE CZ C 129.661 0.30 1 1011 99 99 PHE N N 118.727 0.30 1 1012 100 100 PHE H H 8.540 0.02 1 1013 100 100 PHE HA H 4.300 0.02 1 1014 100 100 PHE HB2 H 2.897 0.02 2 1015 100 100 PHE HB3 H 3.242 0.02 2 1016 100 100 PHE HD1 H 7.305 0.02 1 1017 100 100 PHE HD2 H 7.305 0.02 1 1018 100 100 PHE HE1 H 7.234 0.02 1 1019 100 100 PHE HE2 H 7.234 0.02 1 1020 100 100 PHE HZ H 7.297 0.02 1 1021 100 100 PHE CA C 61.292 0.30 1 1022 100 100 PHE CB C 39.785 0.30 1 1023 100 100 PHE CD1 C 131.498 0.30 1 1024 100 100 PHE CD2 C 131.498 0.30 1 1025 100 100 PHE CE1 C 131.217 0.30 1 1026 100 100 PHE CE2 C 131.217 0.30 1 1027 100 100 PHE CZ C 129.758 0.30 1 1028 100 100 PHE N N 111.133 0.30 1 1029 101 101 GLY H H 7.454 0.02 1 1030 101 101 GLY HA2 H 3.872 0.02 2 1031 101 101 GLY HA3 H 4.202 0.02 2 1032 101 101 GLY CA C 47.562 0.30 1 1033 101 101 GLY N N 107.438 0.30 1 1034 102 102 ALA H H 7.896 0.02 1 1035 102 102 ALA HA H 4.294 0.02 1 1036 102 102 ALA HB H 1.508 0.02 1 1037 102 102 ALA CA C 52.055 0.30 1 1038 102 102 ALA CB C 18.616 0.30 1 1039 102 102 ALA N N 120.998 0.30 1 1040 103 103 ARG H H 6.478 0.02 1 1041 103 103 ARG HA H 3.956 0.02 1 1042 103 103 ARG HB2 H 1.438 0.02 2 1043 103 103 ARG HB3 H 1.640 0.02 2 1044 103 103 ARG HD2 H 3.457 0.02 1 1045 103 103 ARG HD3 H 3.457 0.02 1 1046 103 103 ARG HG2 H 1.884 0.02 2 1047 103 103 ARG HG3 H 1.721 0.02 2 1048 103 103 ARG CA C 55.504 0.30 1 1049 103 103 ARG CB C 30.889 0.30 1 1050 103 103 ARG CD C 43.726 0.30 1 1051 103 103 ARG CG C 27.300 0.30 1 1052 103 103 ARG N N 112.717 0.30 1 1053 104 104 GLN H H 7.287 0.02 1 1054 104 104 GLN HA H 4.621 0.02 1 1055 104 104 GLN HB2 H 2.255 0.02 2 1056 104 104 GLN HB3 H 2.013 0.02 2 1057 104 104 GLN HE21 H 7.552 0.02 1 1058 104 104 GLN HE22 H 6.896 0.02 1 1059 104 104 GLN HG2 H 2.140 0.02 2 1060 104 104 GLN HG3 H 1.987 0.02 2 1061 104 104 GLN CA C 53.333 0.30 1 1062 104 104 GLN CB C 29.203 0.30 1 1063 104 104 GLN CG C 34.057 0.30 1 1064 104 104 GLN N N 118.435 0.30 1 1065 104 104 GLN NE2 N 112.284 0.30 1 1066 105 105 MET H H 8.497 0.02 1 1067 105 105 MET HA H 3.874 0.02 1 1068 105 105 MET HB2 H 2.599 0.02 2 1069 105 105 MET HB3 H 1.999 0.02 2 1070 105 105 MET HE H 2.321 0.02 1 1071 105 105 MET HG2 H 2.518 0.02 2 1072 105 105 MET HG3 H 2.567 0.02 2 1073 105 105 MET CA C 60.621 0.30 1 1074 105 105 MET CB C 36.133 0.30 1 1075 105 105 MET CE C 18.478 0.30 1 1076 105 105 MET CG C 32.501 0.30 1 1077 105 105 MET N N 120.899 0.30 1 1078 106 106 GLY H H 8.620 0.02 1 1079 106 106 GLY HA2 H 3.409 0.02 2 1080 106 106 GLY HA3 H 2.844 0.02 2 1081 106 106 GLY CA C 46.352 0.30 1 1082 106 106 GLY N N 109.296 0.30 1 1083 107 107 TRP H H 8.007 0.02 1 1084 107 107 TRP HA H 4.540 0.02 1 1085 107 107 TRP HB2 H 3.285 0.02 2 1086 107 107 TRP HB3 H 2.989 0.02 2 1087 107 107 TRP HD1 H 7.249 0.02 1 1088 107 107 TRP HE1 H 10.642 0.02 1 1089 107 107 TRP HZ2 H 7.520 0.02 1 1090 107 107 TRP CA C 59.787 0.30 1 1091 107 107 TRP CB C 30.034 0.30 1 1092 107 107 TRP CD1 C 126.437 0.30 1 1093 107 107 TRP CZ2 C 114.418 0.30 1 1094 107 107 TRP N N 122.428 0.30 1 1095 107 107 TRP NE1 N 130.081 0.30 1 1096 108 108 ALA H H 8.082 0.02 1 1097 108 108 ALA HA H 3.954 0.02 1 1098 108 108 ALA HB H 1.404 0.02 1 1099 108 108 ALA CA C 55.717 0.30 1 1100 108 108 ALA CB C 19.153 0.30 1 1101 108 108 ALA N N 120.693 0.30 1 1102 109 109 LEU H H 7.451 0.02 1 1103 109 109 LEU HA H 4.359 0.02 1 1104 109 109 LEU HB2 H 1.478 0.02 2 1105 109 109 LEU HB3 H 2.186 0.02 2 1106 109 109 LEU HD1 H 0.901 0.02 1 1107 109 109 LEU HD2 H 0.893 0.02 1 1108 109 109 LEU HG H 1.212 0.02 1 1109 109 109 LEU CA C 58.600 0.30 1 1110 109 109 LEU CB C 41.986 0.30 1 1111 109 109 LEU CD1 C 26.136 0.30 1 1112 109 109 LEU CD2 C 28.059 0.30 1 1113 109 109 LEU CG C 24.996 0.30 1 1114 109 109 LEU N N 123.047 0.30 1 1115 110 110 ALA H H 7.844 0.02 1 1116 110 110 ALA HA H 4.035 0.02 1 1117 110 110 ALA HB H 1.623 0.02 1 1118 110 110 ALA CA C 56.073 0.30 1 1119 110 110 ALA CB C 18.672 0.30 1 1120 110 110 ALA N N 120.158 0.30 1 1121 111 111 ASP H H 8.429 0.02 1 1122 111 111 ASP HA H 4.549 0.02 1 1123 111 111 ASP HB2 H 3.476 0.02 2 1124 111 111 ASP HB3 H 2.762 0.02 2 1125 111 111 ASP CA C 58.354 0.30 1 1126 111 111 ASP CB C 38.429 0.30 1 1127 111 111 ASP N N 114.796 0.30 1 1128 112 112 LEU H H 9.006 0.02 1 1129 112 112 LEU HA H 4.314 0.02 1 1130 112 112 LEU HB2 H 2.204 0.02 2 1131 112 112 LEU HB3 H 2.228 0.02 2 1132 112 112 LEU HD1 H 0.902 0.02 1 1133 112 112 LEU HD2 H 0.910 0.02 1 1134 112 112 LEU HG H 2.087 0.02 1 1135 112 112 LEU CA C 58.597 0.30 1 1136 112 112 LEU CB C 41.995 0.30 1 1137 112 112 LEU CD1 C 24.140 0.30 1 1138 112 112 LEU CD2 C 25.666 0.30 1 1139 112 112 LEU CG C 27.798 0.30 1 1140 112 112 LEU N N 121.697 0.30 1 1141 113 113 LEU H H 8.577 0.02 1 1142 113 113 LEU HA H 4.076 0.02 1 1143 113 113 LEU HB2 H 1.869 0.02 2 1144 113 113 LEU HB3 H 1.694 0.02 2 1145 113 113 LEU HD1 H 0.902 0.02 1 1146 113 113 LEU HD2 H 0.900 0.02 1 1147 113 113 LEU HG H 1.528 0.02 1 1148 113 113 LEU CA C 58.897 0.30 1 1149 113 113 LEU CB C 42.272 0.30 1 1150 113 113 LEU CD1 C 24.375 0.30 1 1151 113 113 LEU CD2 C 26.098 0.30 1 1152 113 113 LEU CG C 27.240 0.30 1 1153 113 113 LEU N N 122.220 0.30 1 1154 114 114 LEU H H 7.997 0.02 1 1155 114 114 LEU HA H 4.177 0.02 1 1156 114 114 LEU HB2 H 2.202 0.02 2 1157 114 114 LEU HB3 H 1.989 0.02 2 1158 114 114 LEU HD1 H 0.902 0.02 1 1159 114 114 LEU HD2 H 0.977 0.02 1 1160 114 114 LEU HG H 1.918 0.02 1 1161 114 114 LEU CA C 58.775 0.30 1 1162 114 114 LEU CB C 42.069 0.30 1 1163 114 114 LEU CD1 C 24.204 0.30 1 1164 114 114 LEU CD2 C 25.197 0.30 1 1165 114 114 LEU CG C 27.682 0.30 1 1166 114 114 LEU N N 119.891 0.30 1 1167 115 115 VAL H H 9.474 0.02 1 1168 115 115 VAL HA H 3.495 0.02 1 1169 115 115 VAL HB H 2.531 0.02 1 1170 115 115 VAL HG1 H 1.308 0.02 1 1171 115 115 VAL HG2 H 1.319 0.02 1 1172 115 115 VAL CA C 68.052 0.30 1 1173 115 115 VAL CB C 32.167 0.30 1 1174 115 115 VAL CG1 C 24.421 0.30 1 1175 115 115 VAL CG2 C 24.680 0.30 1 1176 115 115 VAL N N 120.903 0.30 1 1177 116 116 SER H H 8.621 0.02 1 1178 116 116 SER HA H 4.108 0.02 1 1179 116 116 SER HB2 H 4.190 0.02 2 1180 116 116 SER HB3 H 3.561 0.02 2 1181 116 116 SER CA C 63.972 0.30 1 1182 116 116 SER CB C 63.031 0.30 1 1183 116 116 SER N N 116.318 0.30 1 1184 117 117 GLY H H 8.828 0.02 1 1185 117 117 GLY HA2 H 3.711 0.02 2 1186 117 117 GLY HA3 H 3.545 0.02 2 1187 117 117 GLY CA C 47.954 0.30 1 1188 117 117 GLY N N 111.647 0.30 1 1189 118 118 VAL H H 9.229 0.02 1 1190 118 118 VAL HA H 3.731 0.02 1 1191 118 118 VAL HB H 2.050 0.02 1 1192 118 118 VAL HG1 H 1.114 0.02 1 1193 118 118 VAL HG2 H 1.071 0.02 1 1194 118 118 VAL CA C 67.192 0.30 1 1195 118 118 VAL CB C 31.614 0.30 1 1196 118 118 VAL CG1 C 24.818 0.30 1 1197 118 118 VAL CG2 C 23.678 0.30 1 1198 118 118 VAL N N 122.432 0.30 1 1199 119 119 ALA H H 10.237 0.02 1 1200 119 119 ALA HA H 4.019 0.02 1 1201 119 119 ALA HB H 1.468 0.02 1 1202 119 119 ALA CA C 56.611 0.30 1 1203 119 119 ALA CB C 18.580 0.30 1 1204 119 119 ALA N N 127.951 0.30 1 1205 120 120 THR H H 8.199 0.02 1 1206 120 120 THR HA H 3.852 0.02 1 1207 120 120 THR HB H 4.463 0.02 1 1208 120 120 THR HG2 H 1.155 0.02 1 1209 120 120 THR CA C 69.391 0.30 1 1210 120 120 THR CB C 67.584 0.30 1 1211 120 120 THR CG2 C 21.594 0.30 1 1212 120 120 THR N N 121.340 0.30 1 1213 121 121 ALA H H 7.994 0.02 1 1214 121 121 ALA HA H 4.053 0.02 1 1215 121 121 ALA HB H 1.630 0.02 1 1216 121 121 ALA CA C 56.188 0.30 1 1217 121 121 ALA CB C 18.166 0.30 1 1218 121 121 ALA N N 123.798 0.30 1 1219 122 122 THR H H 8.629 0.02 1 1220 122 122 THR HA H 4.290 0.02 1 1221 122 122 THR HB H 3.605 0.02 1 1222 122 122 THR HG2 H 0.475 0.02 1 1223 122 122 THR CA C 68.269 0.30 1 1224 122 122 THR CB C 68.401 0.30 1 1225 122 122 THR CG2 C 21.328 0.30 1 1226 122 122 THR N N 114.938 0.30 1 1227 123 123 THR H H 7.800 0.02 1 1228 123 123 THR HA H 4.585 0.02 1 1229 123 123 THR HB H 3.677 0.02 1 1230 123 123 THR HG2 H 1.566 0.02 1 1231 123 123 THR CA C 68.522 0.30 1 1232 123 123 THR CB C 68.897 0.30 1 1233 123 123 THR CG2 C 22.208 0.30 1 1234 123 123 THR N N 118.875 0.30 1 1235 124 124 LEU H H 7.829 0.02 1 1236 124 124 LEU HA H 4.162 0.02 1 1237 124 124 LEU HB2 H 2.227 0.02 2 1238 124 124 LEU HB3 H 1.955 0.02 2 1239 124 124 LEU HD1 H 0.943 0.02 1 1240 124 124 LEU HD2 H 0.909 0.02 1 1241 124 124 LEU HG H 1.950 0.02 1 1242 124 124 LEU CA C 58.978 0.30 1 1243 124 124 LEU CB C 42.144 0.30 1 1244 124 124 LEU CD1 C 25.792 0.30 1 1245 124 124 LEU CD2 C 24.121 0.30 1 1246 124 124 LEU CG C 27.509 0.30 1 1247 124 124 LEU N N 121.197 0.30 1 1248 125 125 ALA H H 8.448 0.02 1 1249 125 125 ALA HA H 4.310 0.02 1 1250 125 125 ALA HB H 1.722 0.02 1 1251 125 125 ALA CA C 55.545 0.30 1 1252 125 125 ALA CB C 18.689 0.30 1 1253 125 125 ALA N N 121.577 0.30 1 1254 126 126 TRP H H 9.893 0.02 1 1255 126 126 TRP HA H 4.523 0.02 1 1256 126 126 TRP HB2 H 4.291 0.02 2 1257 126 126 TRP HB3 H 3.662 0.02 2 1258 126 126 TRP HD1 H 6.922 0.02 1 1259 126 126 TRP HE1 H 9.108 0.02 1 1260 126 126 TRP HZ2 H 6.551 0.02 1 1261 126 126 TRP CA C 60.282 0.30 1 1262 126 126 TRP CB C 29.126 0.30 1 1263 126 126 TRP CD1 C 125.847 0.30 1 1264 126 126 TRP CZ2 C 113.198 0.30 1 1265 126 126 TRP N N 119.515 0.30 1 1266 126 126 TRP NE1 N 123.378 0.30 1 1267 127 127 HIS H H 8.789 0.02 1 1268 127 127 HIS HA H 3.942 0.02 1 1269 127 127 HIS HB2 H 3.373 0.02 2 1270 127 127 HIS HB3 H 3.457 0.02 2 1271 127 127 HIS HD2 H 7.171 0.02 1 1272 127 127 HIS CA C 61.914 0.30 1 1273 127 127 HIS CB C 30.767 0.30 1 1274 127 127 HIS CD2 C 120.174 0.30 1 1275 127 127 HIS N N 121.854 0.30 1 1276 128 128 ARG H H 7.232 0.02 1 1277 128 128 ARG HA H 4.278 0.02 1 1278 128 128 ARG HB2 H 2.192 0.02 2 1279 128 128 ARG HB3 H 2.084 0.02 2 1280 128 128 ARG HD2 H 3.417 0.02 2 1281 128 128 ARG HD3 H 3.409 0.02 2 1282 128 128 ARG HG2 H 1.969 0.02 2 1283 128 128 ARG HG3 H 2.090 0.02 2 1284 128 128 ARG CA C 58.434 0.30 1 1285 128 128 ARG CB C 30.712 0.30 1 1286 128 128 ARG CD C 43.840 0.30 1 1287 128 128 ARG CG C 27.889 0.30 1 1288 128 128 ARG N N 113.497 0.30 1 1289 129 129 VAL H H 7.326 0.02 1 1290 129 129 VAL HA H 4.141 0.02 1 1291 129 129 VAL HB H 2.044 0.02 1 1292 129 129 VAL HG1 H 0.977 0.02 1 1293 129 129 VAL HG2 H 1.117 0.02 1 1294 129 129 VAL CA C 63.989 0.30 1 1295 129 129 VAL CB C 34.236 0.30 1 1296 129 129 VAL CG1 C 22.067 0.30 1 1297 129 129 VAL CG2 C 21.504 0.30 1 1298 129 129 VAL N N 116.229 0.30 1 1299 130 130 SER H H 8.920 0.02 1 1300 130 130 SER HA H 4.168 0.02 1 1301 130 130 SER HB2 H 4.174 0.02 2 1302 130 130 SER HB3 H 3.569 0.02 2 1303 130 130 SER CA C 55.329 0.30 1 1304 130 130 SER CB C 62.992 0.30 1 1305 130 130 SER N N 111.826 0.30 1 1306 131 131 PRO HA H 4.500 0.02 1 1307 131 131 PRO HB2 H 1.888 0.02 2 1308 131 131 PRO HB3 H 2.385 0.02 2 1309 131 131 PRO HD2 H 3.171 0.02 2 1310 131 131 PRO HD3 H 3.706 0.02 2 1311 131 131 PRO HG2 H 1.796 0.02 2 1312 131 131 PRO HG3 H 1.875 0.02 2 1313 131 131 PRO CA C 63.765 0.30 1 1314 131 131 PRO CB C 32.307 0.30 1 1315 131 131 PRO CD C 51.033 0.30 1 1316 131 131 PRO CG C 28.002 0.30 1 1317 132 132 PRO HA H 4.713 0.02 1 1318 132 132 PRO HB2 H 2.516 0.02 2 1319 132 132 PRO HB3 H 2.565 0.02 2 1320 132 132 PRO HD2 H 3.716 0.02 2 1321 132 132 PRO HD3 H 3.198 0.02 2 1322 132 132 PRO HG2 H 1.757 0.02 2 1323 132 132 PRO HG3 H 1.982 0.02 2 1324 132 132 PRO CA C 67.583 0.30 1 1325 132 132 PRO CB C 32.442 0.30 1 1326 132 132 PRO CD C 51.069 0.30 1 1327 132 132 PRO CG C 27.857 0.30 1 1328 133 133 ALA H H 7.511 0.02 1 1329 133 133 ALA HA H 4.163 0.02 1 1330 133 133 ALA HB H 1.373 0.02 1 1331 133 133 ALA CA C 55.433 0.30 1 1332 133 133 ALA CB C 19.192 0.30 1 1333 133 133 ALA N N 118.154 0.30 1 1334 134 134 ALA H H 7.791 0.02 1 1335 134 134 ALA HA H 4.340 0.02 1 1336 134 134 ALA HB H 1.668 0.02 1 1337 134 134 ALA CA C 55.863 0.30 1 1338 134 134 ALA CB C 18.579 0.30 1 1339 134 134 ALA N N 117.787 0.30 1 1340 135 135 ARG H H 7.748 0.02 1 1341 135 135 ARG HA H 2.512 0.02 1 1342 135 135 ARG HB2 H 1.624 0.02 2 1343 135 135 ARG HB3 H 1.830 0.02 2 1344 135 135 ARG HD2 H 3.228 0.02 2 1345 135 135 ARG HD3 H 3.207 0.02 2 1346 135 135 ARG HG2 H 1.558 0.02 2 1347 135 135 ARG HG3 H 1.877 0.02 2 1348 135 135 ARG CA C 58.692 0.30 1 1349 135 135 ARG CB C 30.464 0.30 1 1350 135 135 ARG CD C 44.571 0.30 1 1351 135 135 ARG CG C 28.682 0.30 1 1352 135 135 ARG N N 113.938 0.30 1 1353 136 136 LEU H H 7.338 0.02 1 1354 136 136 LEU HA H 4.093 0.02 1 1355 136 136 LEU HB2 H 2.483 0.02 2 1356 136 136 LEU HB3 H 1.693 0.02 2 1357 136 136 LEU HD1 H 1.267 0.02 1 1358 136 136 LEU HD2 H 1.043 0.02 1 1359 136 136 LEU HG H 2.150 0.02 1 1360 136 136 LEU CA C 57.665 0.30 1 1361 136 136 LEU CB C 41.281 0.30 1 1362 136 136 LEU CD1 C 26.722 0.30 1 1363 136 136 LEU CD2 C 23.713 0.30 1 1364 136 136 LEU CG C 31.322 0.30 1 1365 136 136 LEU N N 117.061 0.30 1 1366 137 137 LEU H H 7.802 0.02 1 1367 137 137 LEU HA H 4.737 0.02 1 1368 137 137 LEU HB2 H 2.540 0.02 2 1369 137 137 LEU HB3 H 1.685 0.02 2 1370 137 137 LEU HD1 H 0.217 0.02 1 1371 137 137 LEU HD2 H 0.882 0.02 1 1372 137 137 LEU HG H 1.984 0.02 1 1373 137 137 LEU CA C 55.023 0.30 1 1374 137 137 LEU CB C 42.194 0.30 1 1375 137 137 LEU CD1 C 26.670 0.30 1 1376 137 137 LEU CD2 C 23.310 0.30 1 1377 137 137 LEU CG C 27.011 0.30 1 1378 137 137 LEU N N 112.524 0.30 1 1379 138 138 TYR H H 8.100 0.02 1 1380 138 138 TYR HA H 4.375 0.02 1 1381 138 138 TYR HB2 H 3.169 0.02 2 1382 138 138 TYR HB3 H 3.716 0.02 2 1383 138 138 TYR HD1 H 7.038 0.02 1 1384 138 138 TYR HD2 H 7.038 0.02 1 1385 138 138 TYR HE1 H 6.851 0.02 1 1386 138 138 TYR HE2 H 6.851 0.02 1 1387 138 138 TYR CA C 60.530 0.30 1 1388 138 138 TYR CB C 37.761 0.30 1 1389 138 138 TYR CD1 C 131.316 0.30 1 1390 138 138 TYR CD2 C 131.316 0.30 1 1391 138 138 TYR CE1 C 118.193 0.30 1 1392 138 138 TYR CE2 C 118.193 0.30 1 1393 138 138 TYR N N 120.910 0.30 1 1394 139 139 PRO HA H 4.282 0.02 1 1395 139 139 PRO HB2 H 1.784 0.02 2 1396 139 139 PRO HB3 H 2.044 0.02 2 1397 139 139 PRO HD2 H 4.112 0.02 2 1398 139 139 PRO HD3 H 3.904 0.02 2 1399 139 139 PRO HG2 H 2.076 0.02 2 1400 139 139 PRO HG3 H 1.807 0.02 2 1401 139 139 PRO CA C 65.904 0.30 1 1402 139 139 PRO CB C 31.019 0.30 1 1403 139 139 PRO CD C 50.708 0.30 1 1404 139 139 PRO CG C 28.716 0.30 1 1405 140 140 TYR H H 6.658 0.02 1 1406 140 140 TYR HA H 4.502 0.02 1 1407 140 140 TYR HB2 H 3.534 0.02 2 1408 140 140 TYR HB3 H 3.711 0.02 2 1409 140 140 TYR HD1 H 6.954 0.02 3 1410 140 140 TYR HD2 H 6.957 0.02 3 1411 140 140 TYR HE1 H 6.833 0.02 3 1412 140 140 TYR HE2 H 6.832 0.02 3 1413 140 140 TYR CA C 58.845 0.30 1 1414 140 140 TYR CB C 38.117 0.30 1 1415 140 140 TYR CD1 C 133.221 0.30 1 1416 140 140 TYR CD2 C 133.221 0.30 1 1417 140 140 TYR CE1 C 117.592 0.30 1 1418 140 140 TYR CE2 C 117.592 0.30 1 1419 140 140 TYR N N 116.796 0.30 1 1420 141 141 LEU H H 8.476 0.02 1 1421 141 141 LEU HA H 3.896 0.02 1 1422 141 141 LEU HB2 H 2.176 0.02 2 1423 141 141 LEU HB3 H 1.386 0.02 2 1424 141 141 LEU HD1 H 1.120 0.02 1 1425 141 141 LEU HD2 H 0.734 0.02 1 1426 141 141 LEU HG H 1.118 0.02 1 1427 141 141 LEU CA C 57.749 0.30 1 1428 141 141 LEU CB C 41.563 0.30 1 1429 141 141 LEU CD1 C 25.800 0.30 1 1430 141 141 LEU CD2 C 22.229 0.30 1 1431 141 141 LEU CG C 25.890 0.30 1 1432 141 141 LEU N N 118.631 0.30 1 1433 142 142 ALA H H 7.614 0.02 1 1434 142 142 ALA HA H 3.985 0.02 1 1435 142 142 ALA HB H 1.493 0.02 1 1436 142 142 ALA CA C 55.672 0.30 1 1437 142 142 ALA CB C 18.231 0.30 1 1438 142 142 ALA N N 118.626 0.30 1 1439 143 143 TRP H H 8.252 0.02 1 1440 143 143 TRP HA H 4.447 0.02 1 1441 143 143 TRP HB2 H 3.068 0.02 2 1442 143 143 TRP HB3 H 2.911 0.02 2 1443 143 143 TRP HD1 H 5.651 0.02 1 1444 143 143 TRP HE1 H 7.637 0.02 1 1445 143 143 TRP HZ2 H 5.620 0.02 1 1446 143 143 TRP CA C 60.257 0.30 1 1447 143 143 TRP CB C 30.322 0.30 1 1448 143 143 TRP CD1 C 126.114 0.30 1 1449 143 143 TRP CZ2 C 113.327 0.30 1 1450 143 143 TRP N N 118.685 0.30 1 1451 143 143 TRP NE1 N 125.063 0.30 1 1452 144 144 LEU H H 9.126 0.02 1 1453 144 144 LEU HA H 3.826 0.02 1 1454 144 144 LEU HB2 H 1.525 0.02 2 1455 144 144 LEU HB3 H 1.883 0.02 2 1456 144 144 LEU HD1 H 0.190 0.02 1 1457 144 144 LEU HD2 H 0.735 0.02 1 1458 144 144 LEU HG H 0.943 0.02 1 1459 144 144 LEU CA C 58.576 0.30 1 1460 144 144 LEU CB C 41.087 0.30 1 1461 144 144 LEU CD1 C 26.042 0.30 1 1462 144 144 LEU CD2 C 22.081 0.30 1 1463 144 144 LEU CG C 25.549 0.30 1 1464 144 144 LEU N N 122.195 0.30 1 1465 145 145 ALA H H 8.200 0.02 1 1466 145 145 ALA HA H 3.999 0.02 1 1467 145 145 ALA HB H 1.483 0.02 1 1468 145 145 ALA CA C 56.155 0.30 1 1469 145 145 ALA CB C 17.628 0.30 1 1470 145 145 ALA N N 124.716 0.30 1 1471 146 146 PHE H H 7.611 0.02 1 1472 146 146 PHE HA H 4.083 0.02 1 1473 146 146 PHE HB2 H 3.005 0.02 2 1474 146 146 PHE HB3 H 2.873 0.02 2 1475 146 146 PHE HD1 H 6.478 0.02 3 1476 146 146 PHE HD2 H 6.477 0.02 3 1477 146 146 PHE HE1 H 7.038 0.02 3 1478 146 146 PHE HE2 H 7.063 0.02 3 1479 146 146 PHE HZ H 7.543 0.02 1 1480 146 146 PHE CA C 61.911 0.30 1 1481 146 146 PHE CB C 39.900 0.30 1 1482 146 146 PHE CD1 C 132.131 0.30 1 1483 146 146 PHE CD2 C 132.131 0.30 1 1484 146 146 PHE CE1 C 130.971 0.30 1 1485 146 146 PHE CE2 C 130.927 0.30 1 1486 146 146 PHE CZ C 128.697 0.30 1 1487 146 146 PHE N N 118.712 0.30 1 1488 147 147 THR H H 8.904 0.02 1 1489 147 147 THR HA H 3.558 0.02 1 1490 147 147 THR HB H 4.056 0.02 1 1491 147 147 THR HG2 H 0.660 0.02 1 1492 147 147 THR CA C 66.309 0.30 1 1493 147 147 THR CB C 69.390 0.30 1 1494 147 147 THR CG2 C 23.901 0.30 1 1495 147 147 THR N N 109.972 0.30 1 1496 148 148 THR H H 8.482 0.02 1 1497 148 148 THR HA H 4.327 0.02 1 1498 148 148 THR HB H 3.487 0.02 1 1499 148 148 THR HG2 H 1.220 0.02 1 1500 148 148 THR CA C 68.450 0.30 1 1501 148 148 THR CB C 68.149 0.30 1 1502 148 148 THR CG2 C 21.991 0.30 1 1503 148 148 THR N N 118.766 0.30 1 1504 149 149 VAL H H 7.705 0.02 1 1505 149 149 VAL HA H 3.782 0.02 1 1506 149 149 VAL HB H 2.427 0.02 1 1507 149 149 VAL HG1 H 1.325 0.02 1 1508 149 149 VAL HG2 H 1.205 0.02 1 1509 149 149 VAL CA C 68.003 0.30 1 1510 149 149 VAL CB C 31.490 0.30 1 1511 149 149 VAL CG1 C 23.344 0.30 1 1512 149 149 VAL CG2 C 23.911 0.30 1 1513 149 149 VAL N N 122.544 0.30 1 1514 150 150 LEU H H 8.320 0.02 1 1515 150 150 LEU HA H 4.246 0.02 1 1516 150 150 LEU HB2 H 1.509 0.02 2 1517 150 150 LEU HB3 H 1.739 0.02 2 1518 150 150 LEU HD1 H 0.561 0.02 1 1519 150 150 LEU HD2 H 0.640 0.02 1 1520 150 150 LEU HG H 1.523 0.02 1 1521 150 150 LEU CA C 59.445 0.30 1 1522 150 150 LEU CB C 42.354 0.30 1 1523 150 150 LEU CD1 C 24.669 0.30 1 1524 150 150 LEU CD2 C 26.011 0.30 1 1525 150 150 LEU CG C 27.191 0.30 1 1526 150 150 LEU N N 120.840 0.30 1 1527 151 151 ASN H H 9.270 0.02 1 1528 151 151 ASN HA H 4.513 0.02 1 1529 151 151 ASN HB2 H 3.064 0.02 2 1530 151 151 ASN HB3 H 3.466 0.02 2 1531 151 151 ASN HD21 H 7.653 0.02 1 1532 151 151 ASN HD22 H 6.925 0.02 1 1533 151 151 ASN CA C 56.647 0.30 1 1534 151 151 ASN CB C 40.647 0.30 1 1535 151 151 ASN N N 118.732 0.30 1 1536 151 151 ASN ND2 N 113.004 0.30 1 1537 152 152 TYR H H 9.321 0.02 1 1538 152 152 TYR HA H 4.655 0.02 1 1539 152 152 TYR HB2 H 3.309 0.02 2 1540 152 152 TYR HB3 H 3.724 0.02 2 1541 152 152 TYR HD1 H 6.989 0.02 3 1542 152 152 TYR HD2 H 6.989 0.02 3 1543 152 152 TYR CA C 63.508 0.30 1 1544 152 152 TYR CB C 37.807 0.30 1 1545 152 152 TYR CD1 C 133.373 0.30 1 1546 152 152 TYR CD2 C 133.373 0.30 1 1547 152 152 TYR N N 124.990 0.30 1 1548 153 153 TYR H H 8.761 0.02 1 1549 153 153 TYR HA H 4.556 0.02 1 1550 153 153 TYR HB2 H 3.738 0.02 2 1551 153 153 TYR HB3 H 3.186 0.02 2 1552 153 153 TYR HD1 H 6.986 0.02 1 1553 153 153 TYR HD2 H 6.986 0.02 1 1554 153 153 TYR HE1 H 6.813 0.02 1 1555 153 153 TYR HE2 H 6.813 0.02 1 1556 153 153 TYR CA C 64.006 0.30 1 1557 153 153 TYR CB C 39.368 0.30 1 1558 153 153 TYR CD1 C 133.342 0.30 1 1559 153 153 TYR CD2 C 132.021 0.30 1 1560 153 153 TYR CE1 C 118.281 0.30 1 1561 153 153 TYR CE2 C 118.281 0.30 1 1562 153 153 TYR N N 120.535 0.30 1 1563 154 154 VAL H H 8.749 0.02 1 1564 154 154 VAL HA H 3.819 0.02 1 1565 154 154 VAL HB H 2.442 0.02 1 1566 154 154 VAL HG1 H 1.361 0.02 1 1567 154 154 VAL HG2 H 1.427 0.02 1 1568 154 154 VAL CA C 67.340 0.30 1 1569 154 154 VAL CB C 32.608 0.30 1 1570 154 154 VAL CG1 C 23.335 0.30 1 1571 154 154 VAL CG2 C 23.427 0.30 1 1572 154 154 VAL N N 116.784 0.30 1 1573 155 155 TRP H H 8.672 0.02 1 1574 155 155 TRP HA H 4.553 0.02 1 1575 155 155 TRP HB2 H 3.807 0.02 2 1576 155 155 TRP HB3 H 3.468 0.02 2 1577 155 155 TRP HD1 H 7.177 0.02 1 1578 155 155 TRP HE1 H 10.842 0.02 1 1579 155 155 TRP HZ2 H 7.534 0.02 1 1580 155 155 TRP CA C 61.306 0.30 1 1581 155 155 TRP CB C 28.596 0.30 1 1582 155 155 TRP CD1 C 126.808 0.30 1 1583 155 155 TRP CZ2 C 114.679 0.30 1 1584 155 155 TRP N N 122.193 0.30 1 1585 155 155 TRP NE1 N 132.370 0.30 1 1586 156 156 ARG H H 9.043 0.02 1 1587 156 156 ARG HA H 3.002 0.02 1 1588 156 156 ARG HB2 H 1.335 0.02 2 1589 156 156 ARG HB3 H 1.647 0.02 2 1590 156 156 ARG HD2 H 3.139 0.02 2 1591 156 156 ARG HD3 H 2.814 0.02 2 1592 156 156 ARG HE H 7.288 0.02 1 1593 156 156 ARG HG2 H 1.504 0.02 2 1594 156 156 ARG HG3 H 1.301 0.02 2 1595 156 156 ARG CA C 59.331 0.30 1 1596 156 156 ARG CB C 30.535 0.30 1 1597 156 156 ARG CD C 43.444 0.30 1 1598 156 156 ARG CG C 25.907 0.30 1 1599 156 156 ARG N N 120.984 0.30 1 1600 156 156 ARG NE N 106.326 0.30 1 1601 157 157 ASP H H 8.329 0.02 1 1602 157 157 ASP HA H 4.623 0.02 1 1603 157 157 ASP HB2 H 2.579 0.02 2 1604 157 157 ASP HB3 H 2.768 0.02 2 1605 157 157 ASP CA C 56.404 0.30 1 1606 157 157 ASP CB C 41.473 0.30 1 1607 157 157 ASP N N 115.082 0.30 1 1608 158 158 ASN H H 7.318 0.02 1 1609 158 158 ASN HA H 5.149 0.02 1 1610 158 158 ASN HB2 H 2.756 0.02 2 1611 158 158 ASN HB3 H 2.797 0.02 2 1612 158 158 ASN HD21 H 7.654 0.02 1 1613 158 158 ASN HD22 H 6.876 0.02 1 1614 158 158 ASN CA C 53.860 0.30 1 1615 158 158 ASN CB C 41.699 0.30 1 1616 158 158 ASN N N 114.885 0.30 1 1617 158 158 ASN ND2 N 112.993 0.30 1 1618 159 159 SER H H 7.727 0.02 1 1619 159 159 SER HA H 4.541 0.02 1 1620 159 159 SER HB2 H 3.831 0.02 2 1621 159 159 SER HB3 H 3.849 0.02 2 1622 159 159 SER CA C 59.893 0.30 1 1623 159 159 SER CB C 64.295 0.30 1 1624 159 159 SER N N 115.779 0.30 1 1625 160 160 GLY H H 8.502 0.02 1 1626 160 160 GLY HA2 H 3.986 0.02 2 1627 160 160 GLY HA3 H 3.824 0.02 2 1628 160 160 GLY CA C 45.747 0.30 1 1629 160 160 GLY N N 111.182 0.30 1 1630 161 161 ARG H H 8.069 0.02 1 1631 161 161 ARG HA H 4.422 0.02 1 1632 161 161 ARG HB2 H 1.947 0.02 2 1633 161 161 ARG HB3 H 1.822 0.02 2 1634 161 161 ARG HD2 H 3.263 0.02 2 1635 161 161 ARG HD3 H 3.244 0.02 2 1636 161 161 ARG HG2 H 1.686 0.02 2 1637 161 161 ARG HG3 H 1.708 0.02 2 1638 161 161 ARG CA C 56.622 0.30 1 1639 161 161 ARG CB C 31.036 0.30 1 1640 161 161 ARG CD C 43.661 0.30 1 1641 161 161 ARG CG C 27.490 0.30 1 1642 161 161 ARG N N 120.767 0.30 1 1643 162 162 ARG H H 8.085 0.02 1 1644 162 162 ARG HA H 4.418 0.02 1 1645 162 162 ARG HB2 H 1.830 0.02 2 1646 162 162 ARG HB3 H 1.946 0.02 2 1647 162 162 ARG HD2 H 3.264 0.02 2 1648 162 162 ARG HD3 H 3.254 0.02 2 1649 162 162 ARG HG2 H 1.660 0.02 2 1650 162 162 ARG HG3 H 1.695 0.02 2 1651 162 162 ARG CA C 56.636 0.30 1 1652 162 162 ARG CB C 30.986 0.30 1 1653 162 162 ARG CD C 43.612 0.30 1 1654 162 162 ARG CG C 27.541 0.30 1 1655 162 162 ARG N N 120.800 0.30 1 1656 163 163 GLY H H 8.432 0.02 1 1657 163 163 GLY HA2 H 4.093 0.02 2 1658 163 163 GLY HA3 H 4.087 0.02 2 1659 163 163 GLY CA C 45.803 0.30 1 1660 163 163 GLY N N 110.427 0.30 1 1661 164 164 GLY H H 8.354 0.02 1 1662 164 164 GLY HA2 H 4.105 0.02 2 1663 164 164 GLY HA3 H 4.093 0.02 2 1664 164 164 GLY CA C 45.702 0.30 1 1665 164 164 GLY N N 109.234 0.30 1 1666 165 165 SER H H 8.254 0.02 1 1667 165 165 SER HA H 4.469 0.02 1 1668 165 165 SER HB2 H 3.952 0.02 2 1669 165 165 SER HB3 H 4.005 0.02 2 1670 165 165 SER CA C 59.136 0.30 1 1671 165 165 SER CB C 64.074 0.30 1 1672 165 165 SER N N 116.043 0.30 1 1673 166 166 ARG H H 8.402 0.02 1 1674 166 166 ARG HA H 4.460 0.02 1 1675 166 166 ARG HB2 H 1.879 0.02 2 1676 166 166 ARG HB3 H 1.988 0.02 2 1677 166 166 ARG HD2 H 3.296 0.02 2 1678 166 166 ARG HD3 H 3.309 0.02 2 1679 166 166 ARG HG2 H 1.720 0.02 2 1680 166 166 ARG HG3 H 1.738 0.02 2 1681 166 166 ARG CA C 56.650 0.30 1 1682 166 166 ARG CB C 31.120 0.30 1 1683 166 166 ARG CD C 43.660 0.30 1 1684 166 166 ARG CG C 27.629 0.30 1 1685 166 166 ARG N N 123.176 0.30 1 1686 167 167 LEU H H 8.269 0.02 1 1687 167 167 LEU HA H 4.432 0.02 1 1688 167 167 LEU HB2 H 1.713 0.02 2 1689 167 167 LEU HB3 H 1.739 0.02 2 1690 167 167 LEU HD1 H 0.978 0.02 1 1691 167 167 LEU HD2 H 1.027 0.02 1 1692 167 167 LEU HG H 1.725 0.02 1 1693 167 167 LEU CA C 55.700 0.30 1 1694 167 167 LEU CB C 42.780 0.30 1 1695 167 167 LEU CD1 C 23.927 0.30 1 1696 167 167 LEU CD2 C 25.342 0.30 1 1697 167 167 LEU CG C 27.566 0.30 1 1698 167 167 LEU N N 123.418 0.30 1 1699 168 168 ALA H H 8.171 0.02 1 1700 168 168 ALA HA H 4.459 0.02 1 1701 168 168 ALA HB H 1.487 0.02 1 1702 168 168 ALA CA C 52.686 0.30 1 1703 168 168 ALA CB C 19.716 0.30 1 1704 168 168 ALA N N 124.932 0.30 1 1705 169 169 GLU H H 7.854 0.02 1 1706 169 169 GLU HA H 4.219 0.02 1 1707 169 169 GLU HB2 H 1.994 0.02 2 1708 169 169 GLU HB3 H 2.151 0.02 2 1709 169 169 GLU HG2 H 2.293 0.02 2 1710 169 169 GLU HG3 H 2.308 0.02 2 1711 169 169 GLU CA C 58.476 0.30 1 1712 169 169 GLU CB C 31.790 0.30 1 1713 169 169 GLU CG C 37.150 0.30 1 1714 169 169 GLU N N 125.768 0.30 1 stop_ save_