data_19608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195 ; _BMRB_accession_number 19608 _BMRB_flat_file_name bmr19608.str _Entry_type original _Submission_date 2013-11-11 _Accession_date 2013-11-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the mouse mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195.' 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" 952 "13C chemical shifts" 738 "15N chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-06 update author 'update chemical shifts' 2014-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the mitochondrial translocator protein in complex with a diagnostic ligand' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24653034 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_ _Journal_abbreviation Science _Journal_volume 343 _Journal_issue 6177 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1363 _Page_last 1366 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TSPO $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 18798.848 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; MPESWVPAVGLTLVPSLGGF MGAYFVRGEGLRWYAGLQKP SWHPPRWTLAPIWGTLYSAM GYGSYIVWKELGGFTEDAMV PLGLYTGQLALNWAWPPIFF GARQMGWALADLLLVSGVAT ATTLAWHRVSPPAARLLYPY LAWLAFATVLNYYVWRDNSG RRGGSRLAE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 GLU 4 SER 5 TRP 6 VAL 7 PRO 8 ALA 9 VAL 10 GLY 11 LEU 12 THR 13 LEU 14 VAL 15 PRO 16 SER 17 LEU 18 GLY 19 GLY 20 PHE 21 MET 22 GLY 23 ALA 24 TYR 25 PHE 26 VAL 27 ARG 28 GLY 29 GLU 30 GLY 31 LEU 32 ARG 33 TRP 34 TYR 35 ALA 36 GLY 37 LEU 38 GLN 39 LYS 40 PRO 41 SER 42 TRP 43 HIS 44 PRO 45 PRO 46 ARG 47 TRP 48 THR 49 LEU 50 ALA 51 PRO 52 ILE 53 TRP 54 GLY 55 THR 56 LEU 57 TYR 58 SER 59 ALA 60 MET 61 GLY 62 TYR 63 GLY 64 SER 65 TYR 66 ILE 67 VAL 68 TRP 69 LYS 70 GLU 71 LEU 72 GLY 73 GLY 74 PHE 75 THR 76 GLU 77 ASP 78 ALA 79 MET 80 VAL 81 PRO 82 LEU 83 GLY 84 LEU 85 TYR 86 THR 87 GLY 88 GLN 89 LEU 90 ALA 91 LEU 92 ASN 93 TRP 94 ALA 95 TRP 96 PRO 97 PRO 98 ILE 99 PHE 100 PHE 101 GLY 102 ALA 103 ARG 104 GLN 105 MET 106 GLY 107 TRP 108 ALA 109 LEU 110 ALA 111 ASP 112 LEU 113 LEU 114 LEU 115 VAL 116 SER 117 GLY 118 VAL 119 ALA 120 THR 121 ALA 122 THR 123 THR 124 LEU 125 ALA 126 TRP 127 HIS 128 ARG 129 VAL 130 SER 131 PRO 132 PRO 133 ALA 134 ALA 135 ARG 136 LEU 137 LEU 138 TYR 139 PRO 140 TYR 141 LEU 142 ALA 143 TRP 144 LEU 145 ALA 146 PHE 147 ALA 148 THR 149 VAL 150 LEU 151 ASN 152 TYR 153 TYR 154 VAL 155 TRP 156 ARG 157 ASP 158 ASN 159 SER 160 GLY 161 ARG 162 ARG 163 GLY 164 GLY 165 SER 166 ARG 167 LEU 168 ALA 169 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 BMRB 25513 TRANSLOCATOR_PROTEIN_A147T 100.00 169 99.41 99.41 4.71e-113 PDB 2MGY "Solution Structure Of The Mitochondrial Translocator Protein (tspo) In Complex With Its High-affinity Ligand Pk11195" 100.00 169 100.00 100.00 1.55e-113 PDB 2N02 "Solution Structure Of The A147t Variant Of The Mitochondrial Translocator Protein (tspo) In Complex With Pk11195" 100.00 169 99.41 99.41 4.71e-113 DBJ BAA04749 "peripheral-type benzodiazepine receptor [Mus musculus domesticus]" 100.00 169 98.82 98.82 2.32e-112 DBJ BAE29056 "unnamed protein product [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 DBJ BAE29628 "unnamed protein product [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 DBJ BAE30386 "unnamed protein product [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 DBJ BAE30511 "unnamed protein product [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 GB AAA20127 "peripheral-type benzodiazepine receptor [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 GB AAH02055 "Translocator protein [Mus musculus]" 100.00 169 100.00 100.00 1.55e-113 GB AAL87529 "peripheral-type benzodiazepine receptor [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 GB AAL87530 "peripheral-type benzodiazepine receptor [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 GB EDL04468 "translocator protein [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 REF NP_033905 "translocator protein [Mus musculus]" 100.00 169 98.82 98.82 6.93e-112 SP P50637 "RecName: Full=Translocator protein; AltName: Full=Mitochondrial benzodiazepine receptor; AltName: Full=PKBS; AltName: Full=Peri" 100.00 169 98.82 98.82 6.93e-112 stop_ 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 $entity_1 Mouse 10090 Eukaryota Metazoa . . $entity_PKA . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . 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 _Isotopic_labeling $entity_1 0.9 mM '[U-100% 13C; U-100% 15N]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-100% 13C; U-100% 15N]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-13C; U-15N; U-2H]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-2H; U-1H, 15N,13C-TRP, ARG]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-2H,15N; Idelta1/Leu,ValproS-13CH3]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-2H; U-1H,15N-Leu,Phe]' $entity_PKA 2.9 mM 'natural abundance' 'sodium phosphate buffer' 10 mM 'natural abundance' 'DPC micelles' 60 mM '[U-100% 2H]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' 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 refinement '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 'chemical shift assignment' 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_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 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_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_HNCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_6 save_ save_3D_HNCO_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_6 save_ save_3D_HNCA_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_6 save_ save_3D_HNCACB_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_6 save_ save_3D_HN(CO)CA_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aliphatic_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_aliphatic_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_5 save_ save_3D_CBCA(CO)NH_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_7 save_ save_3D_HNCO_32 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_7 save_ save_3D_HNCA_33 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_7 save_ save_3D_HNCACB_34 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_7 save_ save_3D_HN(CO)CA_35 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_7 save_ save_3D_1H-13C_NOESY_aliphatic_36 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_7 save_ save_3D_1H-13C_NOESY_aromatic_37 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_7 save_ save_2D_1H-13C_HSQC_aliphatic_38 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_39 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_40 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_41 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_42 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_43 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_44 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_45 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_46 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-15N_HSQC_47 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_2D_1H-15N_HSQC_48 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_49 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aliphatic_50 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aromatic_51 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_6 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' 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 HNCO' '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 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_6 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TSPO _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 4.36 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 HG2 H 2.158 0.02 2 5 1 1 MET HG3 H 1.994 0.02 2 6 1 1 MET HE H 2.032 0.02 1 7 1 1 MET CA C 57.408 0.3 1 8 1 1 MET CB C 32.152 0.3 1 9 1 1 MET CG C 31.79 0.3 1 10 1 1 MET CE C 17.766 0.3 1 11 2 2 PRO HA H 3.93 0.02 1 12 2 2 PRO HB2 H 2.143 0.02 2 13 2 2 PRO HB3 H 2.477 0.02 2 14 2 2 PRO HG2 H 0.897 0.02 2 15 2 2 PRO HG3 H 1.119 0.02 2 16 2 2 PRO HD2 H 3.413 0.02 2 17 2 2 PRO HD3 H 3.427 0.02 2 18 2 2 PRO C C 176.998 0.3 1 19 2 2 PRO CA C 55.251 0.3 1 20 2 2 PRO CB C 39.691 0.3 1 21 2 2 PRO CG C 28.548 0.3 1 22 2 2 PRO CD C 43.967 0.3 1 23 2 2 PRO N N 112.587 0.3 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 0.3 1 30 3 3 GLU CB C 28.938 0.3 1 31 3 3 GLU CG C 34.413 0.3 1 32 4 4 SER HA H 4.499 0.02 1 33 4 4 SER HB2 H 3.739 0.02 2 34 4 4 SER HB3 H 4.884 0.02 2 35 4 4 SER C C 182.496 0.3 1 36 4 4 SER CA C 63.631 0.3 1 37 4 4 SER CB C 62.311 0.3 1 38 5 5 TRP H H 8.93 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 3.389 0.02 2 42 5 5 TRP HD1 H 7.505 0.02 1 43 5 5 TRP HE1 H 10.752 0.02 1 44 5 5 TRP HZ2 H 7.644 0.02 1 45 5 5 TRP C C 178.624 0.3 1 46 5 5 TRP CA C 58.985 0.3 1 47 5 5 TRP CB C 30.097 0.3 1 48 5 5 TRP CD1 C 126.643 0.3 1 49 5 5 TRP CZ2 C 114.256 0.3 1 50 5 5 TRP N N 122.295 0.3 1 51 5 5 TRP NE1 N 109.226 0.3 1 52 6 6 VAL H H 8.45 0.02 1 53 6 6 VAL HA H 3.672 0.02 1 54 6 6 VAL HB H 2.201 0.02 1 55 6 6 VAL HG1 H 0.881 0.02 1 56 6 6 VAL HG2 H 0.91 0.02 1 57 6 6 VAL CA C 69.395 0.3 1 58 6 6 VAL CB C 29.4 0.3 1 59 6 6 VAL CG1 C 21.835 0.3 1 60 6 6 VAL CG2 C 23.966 0.3 1 61 6 6 VAL N N 113.813 0.3 1 62 7 7 PRO HA H 3.918 0.02 1 63 7 7 PRO HB2 H 2.066 0.02 2 64 7 7 PRO HB3 H 1.869 0.02 2 65 7 7 PRO HG2 H 2.452 0.02 2 66 7 7 PRO HG3 H 2.055 0.02 2 67 7 7 PRO HD2 H 4.094 0.02 2 68 7 7 PRO HD3 H 3.732 0.02 2 69 7 7 PRO C C 177.768 0.3 1 70 7 7 PRO CA C 66.499 0.3 1 71 7 7 PRO CB C 31.089 0.3 1 72 7 7 PRO CG C 28.618 0.3 1 73 7 7 PRO CD C 50.593 0.3 1 74 8 8 ALA H H 6.93 0.02 1 75 8 8 ALA HA H 3.087 0.02 1 76 8 8 ALA HB H 0.842 0.02 1 77 8 8 ALA C C 180.438 0.3 1 78 8 8 ALA CA C 55.609 0.3 1 79 8 8 ALA CB C 18.389 0.3 1 80 8 8 ALA N N 117.409 0.3 1 81 9 9 VAL H H 8.37 0.02 1 82 9 9 VAL HA H 3.617 0.02 1 83 9 9 VAL HB H 2.215 0.02 1 84 9 9 VAL HG1 H 1.013 0.02 1 85 9 9 VAL HG2 H 1.283 0.02 1 86 9 9 VAL C C 178.314 0.3 1 87 9 9 VAL CA C 66.806 0.3 1 88 9 9 VAL CB C 32.412 0.3 1 89 9 9 VAL CG1 C 22.165 0.3 1 90 9 9 VAL CG2 C 23.959 0.3 1 91 9 9 VAL N N 117.793 0.3 1 92 10 10 GLY H H 8.974 0.02 1 93 10 10 GLY HA2 H 3.58 0.02 2 94 10 10 GLY HA3 H 3.643 0.02 2 95 10 10 GLY C C 175.362 0.3 1 96 10 10 GLY CA C 48.322 0.3 1 97 10 10 GLY N N 105.898 0.3 1 98 11 11 LEU H H 8.428 0.02 1 99 11 11 LEU HA H 4.196 0.02 1 100 11 11 LEU HB2 H 1.566 0.02 2 101 11 11 LEU HB3 H 1.929 0.02 2 102 11 11 LEU HG H 1.659 0.02 1 103 11 11 LEU HD1 H 0.887 0.02 1 104 11 11 LEU HD2 H 0.496 0.02 1 105 11 11 LEU C C 180.137 0.3 1 106 11 11 LEU CA C 58.597 0.3 1 107 11 11 LEU CB C 40.434 0.3 1 108 11 11 LEU CG C 28.548 0.3 1 109 11 11 LEU CD1 C 22.966 0.3 1 110 11 11 LEU CD2 C 24.786 0.3 1 111 11 11 LEU N N 118.773 0.3 1 112 12 12 THR H H 7.412 0.02 1 113 12 12 THR HA H 4.302 0.02 1 114 12 12 THR HB H 3.877 0.02 1 115 12 12 THR HG2 H 1.512 0.02 1 116 12 12 THR C C 176.218 0.3 1 117 12 12 THR CA C 68.487 0.3 1 118 12 12 THR CB C 68.638 0.3 1 119 12 12 THR CG2 C 21.99 0.3 1 120 12 12 THR N N 114.893 0.3 1 121 13 13 LEU H H 7.964 0.02 1 122 13 13 LEU HA H 4.629 0.02 1 123 13 13 LEU HB2 H 1.945 0.02 2 124 13 13 LEU HB3 H 1.538 0.02 2 125 13 13 LEU HG H 1.266 0.02 1 126 13 13 LEU HD1 H 0.907 0.02 1 127 13 13 LEU HD2 H 0.94 0.02 1 128 13 13 LEU C C 179.394 0.3 1 129 13 13 LEU CA C 56.813 0.3 1 130 13 13 LEU CB C 43.957 0.3 1 131 13 13 LEU CG C 28.005 0.3 1 132 13 13 LEU CD1 C 25.908 0.3 1 133 13 13 LEU CD2 C 23.65 0.3 1 134 13 13 LEU N N 118.003 0.3 1 135 14 14 VAL H H 8.146 0.02 1 136 14 14 VAL HA H 3.96 0.02 1 137 14 14 VAL HB H 2.507 0.02 1 138 14 14 VAL HG1 H 1.285 0.02 1 139 14 14 VAL HG2 H 1.308 0.02 1 140 14 14 VAL CA C 69.099 0.3 1 141 14 14 VAL CB C 31.109 0.3 1 142 14 14 VAL CG1 C 21.721 0.3 1 143 14 14 VAL CG2 C 25.172 0.3 1 144 14 14 VAL N N 118.327 0.3 1 145 15 15 PRO HA H 4.6 0.02 1 146 15 15 PRO HB2 H 2.032 0.02 2 147 15 15 PRO HB3 H 2.371 0.02 2 148 15 15 PRO HG2 H 1.759 0.02 2 149 15 15 PRO HG3 H 1.963 0.02 2 150 15 15 PRO HD2 H 3.701 0.02 2 151 15 15 PRO HD3 H 4.075 0.02 2 152 15 15 PRO C C 179.018 0.3 1 153 15 15 PRO CA C 67.512 0.3 1 154 15 15 PRO CB C 32.279 0.3 1 155 15 15 PRO CG C 27.711 0.3 1 156 15 15 PRO CD C 49.694 0.3 1 157 16 16 SER H H 7.322 0.02 1 158 16 16 SER HA H 3.863 0.02 1 159 16 16 SER HB2 H 4.152 0.02 2 160 16 16 SER HB3 H 3.944 0.02 2 161 16 16 SER C C 177.111 0.3 1 162 16 16 SER CA C 62.889 0.3 1 163 16 16 SER CB C 63.539 0.3 1 164 16 16 SER N N 109.973 0.3 1 165 17 17 LEU H H 8.209 0.02 1 166 17 17 LEU HA H 4.064 0.02 1 167 17 17 LEU HB2 H 1.866 0.02 2 168 17 17 LEU HB3 H 1.458 0.02 2 169 17 17 LEU HG H 1.849 0.02 1 170 17 17 LEU HD1 H 0.95 0.02 1 171 17 17 LEU HD2 H 0.835 0.02 1 172 17 17 LEU C C 179.282 0.3 1 173 17 17 LEU CA C 58.829 0.3 1 174 17 17 LEU CB C 41.43 0.3 1 175 17 17 LEU CG C 27.105 0.3 1 176 17 17 LEU CD1 C 25.293 0.3 1 177 17 17 LEU CD2 C 23.623 0.3 1 178 17 17 LEU N N 122.96 0.3 1 179 18 18 GLY H H 6.926 0.02 1 180 18 18 GLY HA2 H 2.932 0.02 2 181 18 18 GLY HA3 H 1.519 0.02 2 182 18 18 GLY C C 177.148 0.3 1 183 18 18 GLY CA C 45.201 0.3 1 184 18 18 GLY N N 123.894 0.3 1 185 19 19 GLY H H 7.413 0.02 1 186 19 19 GLY HA2 H 3.833 0.02 2 187 19 19 GLY HA3 H 4.168 0.02 2 188 19 19 GLY C C 176.001 0.3 1 189 19 19 GLY CA C 47.511 0.3 1 190 19 19 GLY N N 109.087 0.3 1 191 20 20 PHE H H 8.514 0.02 1 192 20 20 PHE HA H 4.464 0.02 1 193 20 20 PHE HB2 H 3.216 0.02 2 194 20 20 PHE HB3 H 3.276 0.02 2 195 20 20 PHE HD1 H 7.32 0.02 3 196 20 20 PHE HD2 H 7.319 0.02 3 197 20 20 PHE HE1 H 7.319 0.02 1 198 20 20 PHE HE2 H 7.319 0.02 1 199 20 20 PHE HZ H 7.179 0.02 1 200 20 20 PHE C C 178.643 0.3 1 201 20 20 PHE CA C 62.172 0.3 1 202 20 20 PHE CB C 39.008 0.3 1 203 20 20 PHE CD1 C 131.738 0.3 1 204 20 20 PHE CD2 C 131.738 0.3 1 205 20 20 PHE CE1 C 131.394 0.3 1 206 20 20 PHE CE2 C 131.324 0.3 1 207 20 20 PHE CZ C 129.365 0.3 1 208 20 20 PHE N N 120.836 0.3 1 209 21 21 MET H H 7.825 0.02 1 210 21 21 MET HA H 4.21 0.02 1 211 21 21 MET HB2 H 2.599 0.02 2 212 21 21 MET HB3 H 2.12 0.02 2 213 21 21 MET HG2 H 2.123 0.02 2 214 21 21 MET HG3 H 2.606 0.02 2 215 21 21 MET HE H 2.085 0.02 1 216 21 21 MET C C 179.075 0.3 1 217 21 21 MET CA C 59.224 0.3 1 218 21 21 MET CB C 32.854 0.3 1 219 21 21 MET CG C 32.629 0.3 1 220 21 21 MET CE C 17.802 0.3 1 221 21 21 MET N N 117.212 0.3 1 222 22 22 GLY H H 8.263 0.02 1 223 22 22 GLY HA2 H 4.167 0.02 2 224 22 22 GLY HA3 H 4.05 0.02 2 225 22 22 GLY C C 176.716 0.3 1 226 22 22 GLY CA C 48.166 0.3 1 227 22 22 GLY N N 107.032 0.3 1 228 23 23 ALA H H 8.281 0.02 1 229 23 23 ALA HA H 4.254 0.02 1 230 23 23 ALA HB H 1.725 0.02 1 231 23 23 ALA C C 179.488 0.3 1 232 23 23 ALA CA C 55.137 0.3 1 233 23 23 ALA CB C 18.701 0.3 1 234 23 23 ALA N N 121.837 0.3 1 235 24 24 TYR H H 8.13 0.02 1 236 24 24 TYR HA H 3.951 0.02 1 237 24 24 TYR HB2 H 3.051 0.02 2 238 24 24 TYR HB3 H 2.971 0.02 2 239 24 24 TYR HD1 H 6.474 0.02 3 240 24 24 TYR HD2 H 6.468 0.02 3 241 24 24 TYR HE1 H 6.669 0.02 3 242 24 24 TYR HE2 H 6.669 0.02 3 243 24 24 TYR C C 177.327 0.3 1 244 24 24 TYR CA C 62.2 0.3 1 245 24 24 TYR CB C 38.958 0.3 1 246 24 24 TYR CD1 C 132.99 0.3 1 247 24 24 TYR CD2 C 132.99 0.3 1 248 24 24 TYR CE1 C 118.302 0.3 1 249 24 24 TYR CE2 C 118.302 0.3 1 250 24 24 TYR N N 119.079 0.3 1 251 25 25 PHE H H 7.685 0.02 1 252 25 25 PHE HA H 4.291 0.02 1 253 25 25 PHE HB2 H 2.98 0.02 2 254 25 25 PHE HB3 H 3.206 0.02 2 255 25 25 PHE HD1 H 6.121 0.02 1 256 25 25 PHE HD2 H 6.121 0.02 1 257 25 25 PHE HE1 H 6.984 0.02 1 258 25 25 PHE HE2 H 6.984 0.02 1 259 25 25 PHE HZ H 7.302 0.02 1 260 25 25 PHE C C 176.49 0.3 1 261 25 25 PHE CA C 60.606 0.3 1 262 25 25 PHE CB C 40.099 0.3 1 263 25 25 PHE CD1 C 132.365 0.3 1 264 25 25 PHE CD2 C 132.365 0.3 1 265 25 25 PHE CE1 C 130.417 0.3 1 266 25 25 PHE CE2 C 130.417 0.3 1 267 25 25 PHE CZ C 130.035 0.3 1 268 25 25 PHE N N 113.399 0.3 1 269 26 26 VAL H H 7.515 0.02 1 270 26 26 VAL HA H 3.555 0.02 1 271 26 26 VAL HB H 2.036 0.02 1 272 26 26 VAL HG1 H 0.626 0.02 1 273 26 26 VAL HG2 H 0.589 0.02 1 274 26 26 VAL C C 175.588 0.3 1 275 26 26 VAL CA C 63.651 0.3 1 276 26 26 VAL CB C 32.305 0.3 1 277 26 26 VAL CG1 C 22.036 0.3 1 278 26 26 VAL CG2 C 21.407 0.3 1 279 26 26 VAL N N 118.296 0.3 1 280 27 27 ARG H H 7.24 0.02 1 281 27 27 ARG HA H 4.108 0.02 1 282 27 27 ARG HB2 H 1.898 0.02 2 283 27 27 ARG HB3 H 1.911 0.02 2 284 27 27 ARG HG2 H 1.718 0.02 2 285 27 27 ARG HG3 H 1.712 0.02 2 286 27 27 ARG HD2 H 3.131 0.02 2 287 27 27 ARG HD3 H 3.139 0.02 2 288 27 27 ARG C C 177.383 0.3 1 289 27 27 ARG CA C 57.276 0.3 1 290 27 27 ARG CB C 31.238 0.3 1 291 27 27 ARG CG C 27.356 0.3 1 292 27 27 ARG CD C 44.029 0.3 1 293 27 27 ARG N N 115.619 0.3 1 294 28 28 GLY H H 9.026 0.02 1 295 28 28 GLY HA2 H 4.21 0.02 2 296 28 28 GLY HA3 H 3.771 0.02 2 297 28 28 GLY CA C 46.933 0.3 1 298 28 28 GLY N N 111.677 0.3 1 299 29 29 GLU HA H 4.228 0.02 1 300 29 29 GLU HB2 H 2.216 0.02 2 301 29 29 GLU HB3 H 2.246 0.02 2 302 29 29 GLU HG2 H 2.524 0.02 2 303 29 29 GLU HG3 H 2.503 0.02 2 304 29 29 GLU C C 179.592 0.3 1 305 29 29 GLU CA C 59.458 0.3 1 306 29 29 GLU CB C 30.247 0.3 1 307 29 29 GLU CG C 36.84 0.3 1 308 30 30 GLY H H 8.57 0.02 1 309 30 30 GLY HA2 H 4.371 0.02 2 310 30 30 GLY HA3 H 4.418 0.02 2 311 30 30 GLY C C 176.932 0.3 1 312 30 30 GLY CA C 48.684 0.3 1 313 30 30 GLY N N 109.23 0.3 1 314 31 31 LEU H H 7.834 0.02 1 315 31 31 LEU HA H 4.499 0.02 1 316 31 31 LEU HB2 H 1.931 0.02 2 317 31 31 LEU HB3 H 1.942 0.02 2 318 31 31 LEU HG H 1.946 0.02 1 319 31 31 LEU HD1 H 1.116 0.02 1 320 31 31 LEU HD2 H 1.034 0.02 1 321 31 31 LEU C C 180.193 0.3 1 322 31 31 LEU CA C 58.362 0.3 1 323 31 31 LEU CB C 42.17 0.3 1 324 31 31 LEU CG C 27.47 0.3 1 325 31 31 LEU CD1 C 25.518 0.3 1 326 31 31 LEU CD2 C 25.013 0.3 1 327 31 31 LEU N N 123.208 0.3 1 328 32 32 ARG H H 7.883 0.02 1 329 32 32 ARG HA H 4.202 0.02 1 330 32 32 ARG HB2 H 2.072 0.02 2 331 32 32 ARG HB3 H 2.114 0.02 2 332 32 32 ARG HG2 H 1.78 0.02 2 333 32 32 ARG HG3 H 1.762 0.02 2 334 32 32 ARG HD2 H 3.406 0.02 2 335 32 32 ARG HD3 H 3.385 0.02 2 336 32 32 ARG C C 180.109 0.3 1 337 32 32 ARG CA C 60.199 0.3 1 338 32 32 ARG CB C 30.648 0.3 1 339 32 32 ARG CG C 28.163 0.3 1 340 32 32 ARG CD C 43.769 0.3 1 341 32 32 ARG N N 120.604 0.3 1 342 33 33 TRP H H 8.708 0.02 1 343 33 33 TRP HA H 4.482 0.02 1 344 33 33 TRP HB2 H 3.538 0.02 2 345 33 33 TRP HB3 H 3.912 0.02 2 346 33 33 TRP HD1 H 7.368 0.02 1 347 33 33 TRP HE1 H 10.258 0.02 1 348 33 33 TRP HZ2 H 7.175 0.02 1 349 33 33 TRP C C 179.479 0.3 1 350 33 33 TRP CA C 60.975 0.3 1 351 33 33 TRP CB C 27.883 0.3 1 352 33 33 TRP CD1 C 126.738 0.3 1 353 33 33 TRP CZ2 C 114.284 0.3 1 354 33 33 TRP N N 122.131 0.3 1 355 33 33 TRP NE1 N 108.826 0.3 1 356 34 34 TYR H H 8.786 0.02 1 357 34 34 TYR HA H 4.463 0.02 1 358 34 34 TYR HB2 H 3.737 0.02 2 359 34 34 TYR HB3 H 3.261 0.02 2 360 34 34 TYR HD1 H 7.001 0.02 3 361 34 34 TYR HD2 H 7.001 0.02 3 362 34 34 TYR HE1 H 6.837 0.02 1 363 34 34 TYR HE2 H 6.837 0.02 1 364 34 34 TYR C C 179.977 0.3 1 365 34 34 TYR CA C 61.045 0.3 1 366 34 34 TYR CB C 40.306 0.3 1 367 34 34 TYR CD1 C 133.222 0.3 1 368 34 34 TYR CD2 C 133.222 0.3 1 369 34 34 TYR CE1 C 118.461 0.3 1 370 34 34 TYR CE2 C 118.461 0.3 1 371 34 34 TYR N N 121.055 0.3 1 372 35 35 ALA H H 8.781 0.02 1 373 35 35 ALA HA H 3.95 0.02 1 374 35 35 ALA HB H 1.661 0.02 1 375 35 35 ALA C C 179.329 0.3 1 376 35 35 ALA CA C 55.307 0.3 1 377 35 35 ALA CB C 18.614 0.3 1 378 35 35 ALA N N 121.318 0.3 1 379 36 36 GLY H H 7.383 0.02 1 380 36 36 GLY HA2 H 3.872 0.02 2 381 36 36 GLY HA3 H 4.146 0.02 2 382 36 36 GLY C C 175.203 0.3 1 383 36 36 GLY CA C 45.54 0.3 1 384 36 36 GLY N N 124.199 0.3 1 385 37 37 LEU H H 6.894 0.02 1 386 37 37 LEU HA H 4.039 0.02 1 387 37 37 LEU HB2 H 1.15 0.02 2 388 37 37 LEU HB3 H 0.994 0.02 2 389 37 37 LEU HG H 1.254 0.02 1 390 37 37 LEU HD1 H 0.002 0.02 1 391 37 37 LEU HD2 H 0.366 0.02 1 392 37 37 LEU C C 178.567 0.3 1 393 37 37 LEU CA C 54.516 0.3 1 394 37 37 LEU CB C 41.746 0.3 1 395 37 37 LEU CG C 25.305 0.3 1 396 37 37 LEU CD1 C 26.045 0.3 1 397 37 37 LEU CD2 C 21.347 0.3 1 398 37 37 LEU N N 119.597 0.3 1 399 38 38 GLN H H 9.42 0.02 1 400 38 38 GLN HA H 4.315 0.02 1 401 38 38 GLN HB2 H 1.977 0.02 2 402 38 38 GLN HB3 H 2 0.02 2 403 38 38 GLN HG2 H 2.395 0.02 2 404 38 38 GLN HG3 H 2.38 0.02 2 405 38 38 GLN HE21 H 6.836 0.02 1 406 38 38 GLN HE22 H 7.479 0.02 1 407 38 38 GLN C C 177.167 0.3 1 408 38 38 GLN CA C 57.141 0.3 1 409 38 38 GLN CB C 28.718 0.3 1 410 38 38 GLN CG C 33.922 0.3 1 411 38 38 GLN N N 124.29 0.3 1 412 38 38 GLN NE2 N 112.363 0.3 1 413 39 39 LYS H H 8.584 0.02 1 414 39 39 LYS HA H 4.745 0.02 1 415 39 39 LYS HB2 H 2.539 0.02 2 416 39 39 LYS HB3 H 1.494 0.02 2 417 39 39 LYS HG2 H 1.091 0.02 2 418 39 39 LYS HG3 H 0.89 0.02 2 419 39 39 LYS HD2 H 1.433 0.02 2 420 39 39 LYS HD3 H 0.922 0.02 2 421 39 39 LYS HE2 H 2.477 0.02 2 422 39 39 LYS HE3 H 2.127 0.02 2 423 39 39 LYS CA C 53.722 0.3 1 424 39 39 LYS CB C 32.812 0.3 1 425 39 39 LYS CG C 27.575 0.3 1 426 39 39 LYS CD C 29.822 0.3 1 427 39 39 LYS CE C 40.401 0.3 1 428 39 39 LYS N N 126.506 0.3 1 429 40 40 PRO HA H 4.323 0.02 1 430 40 40 PRO HB2 H 0.002 0.02 2 431 40 40 PRO HB3 H 1.304 0.02 2 432 40 40 PRO HG2 H 0.915 0.02 2 433 40 40 PRO HG3 H 1.283 0.02 2 434 40 40 PRO HD2 H 2.991 0.02 2 435 40 40 PRO HD3 H 4.144 0.02 2 436 40 40 PRO CA C 62.296 0.3 1 437 40 40 PRO CB C 31.63 0.3 1 438 40 40 PRO CG C 28.145 0.3 1 439 40 40 PRO CD C 50.647 0.3 1 440 41 41 SER HA H 4.5 0.02 1 441 41 41 SER HB2 H 4.227 0.02 2 442 41 41 SER HB3 H 3.967 0.02 2 443 41 41 SER C C 175.24 0.3 1 444 41 41 SER CA C 61.166 0.3 1 445 41 41 SER CB C 63.703 0.3 1 446 42 42 TRP H H 6.662 0.02 1 447 42 42 TRP HA H 4.741 0.02 1 448 42 42 TRP HB2 H 3.91 0.02 2 449 42 42 TRP HB3 H 3.203 0.02 2 450 42 42 TRP HD1 H 7.408 0.02 1 451 42 42 TRP HE1 H 10.661 0.02 1 452 42 42 TRP HZ2 H 6.862 0.02 1 453 42 42 TRP C C 175.24 0.3 1 454 42 42 TRP CA C 53.608 0.3 1 455 42 42 TRP CB C 27.834 0.3 1 456 42 42 TRP CD1 C 128.825 0.3 1 457 42 42 TRP CZ2 C 114.852 0.3 1 458 42 42 TRP N N 116.099 0.3 1 459 42 42 TRP NE1 N 111.115 0.3 1 460 43 43 HIS H H 7.222 0.02 1 461 43 43 HIS HA H 4.185 0.02 1 462 43 43 HIS HB2 H 3.095 0.02 2 463 43 43 HIS HB3 H 3.043 0.02 2 464 43 43 HIS HD2 H 6.764 0.02 1 465 43 43 HIS CA C 56.23 0.3 1 466 43 43 HIS CB C 29.632 0.3 1 467 43 43 HIS CD2 C 118.17 0.3 1 468 43 43 HIS N N 119.449 0.3 1 469 44 44 PRO HA H 4.879 0.02 1 470 44 44 PRO HB2 H 2.481 0.02 2 471 44 44 PRO HB3 H 2.131 0.02 2 472 44 44 PRO HG2 H 1.978 0.02 2 473 44 44 PRO HG3 H 2.426 0.02 2 474 44 44 PRO HD2 H 4.093 0.02 2 475 44 44 PRO HD3 H 3.435 0.02 2 476 44 44 PRO CA C 61.935 0.3 1 477 44 44 PRO CB C 31.276 0.3 1 478 44 44 PRO CG C 28.253 0.3 1 479 44 44 PRO CD C 50.93 0.3 1 480 45 45 PRO HA H 4.869 0.02 1 481 45 45 PRO HB2 H 1.748 0.02 2 482 45 45 PRO HB3 H 2.77 0.02 2 483 45 45 PRO HG2 H 2.422 0.02 2 484 45 45 PRO HG3 H 1.978 0.02 2 485 45 45 PRO HD2 H 3.445 0.02 2 486 45 45 PRO HD3 H 4.082 0.02 2 487 45 45 PRO CA C 62.656 0.3 1 488 45 45 PRO CB C 33.301 0.3 1 489 45 45 PRO CG C 28.146 0.3 1 490 45 45 PRO CD C 51.034 0.3 1 491 46 46 ARG HA H 4.074 0.02 1 492 46 46 ARG HB2 H 2.226 0.02 2 493 46 46 ARG HB3 H 2.321 0.02 2 494 46 46 ARG HG2 H 1.861 0.02 2 495 46 46 ARG HG3 H 1.977 0.02 2 496 46 46 ARG HD2 H 3.425 0.02 2 497 46 46 ARG HD3 H 3.406 0.02 2 498 46 46 ARG C C 179.78 0.3 1 499 46 46 ARG CA C 60.741 0.3 1 500 46 46 ARG CB C 30.539 0.3 1 501 46 46 ARG CG C 27.216 0.3 1 502 46 46 ARG CD C 44.124 0.3 1 503 47 47 TRP H H 8.297 0.02 1 504 47 47 TRP HA H 4.666 0.02 1 505 47 47 TRP HB2 H 3.809 0.02 2 506 47 47 TRP HB3 H 3.452 0.02 2 507 47 47 TRP HD1 H 7.865 0.02 1 508 47 47 TRP HE1 H 11.202 0.02 1 509 47 47 TRP HZ2 H 7.702 0.02 1 510 47 47 TRP C C 177.43 0.3 1 511 47 47 TRP CA C 58.94 0.3 1 512 47 47 TRP CB C 28.525 0.3 1 513 47 47 TRP CD1 C 128.797 0.3 1 514 47 47 TRP CZ2 C 115.051 0.3 1 515 47 47 TRP N N 115.585 0.3 1 516 47 47 TRP NE1 N 111.343 0.3 1 517 48 48 THR H H 6.932 0.02 1 518 48 48 THR HA H 3.619 0.02 1 519 48 48 THR HB H 3.789 0.02 1 520 48 48 THR HG2 H -0.093 0.02 1 521 48 48 THR C C 177.298 0.3 1 522 48 48 THR CA C 63.813 0.3 1 523 48 48 THR CB C 70.035 0.3 1 524 48 48 THR CG2 C 21.594 0.3 1 525 48 48 THR N N 108.12 0.3 1 526 49 49 LEU H H 7.327 0.02 1 527 49 49 LEU HA H 4.066 0.02 1 528 49 49 LEU HB2 H 2.104 0.02 2 529 49 49 LEU HB3 H 1.62 0.02 2 530 49 49 LEU HG H 2.111 0.02 1 531 49 49 LEU HD1 H 1.331 0.02 1 532 49 49 LEU HD2 H 1.304 0.02 1 533 49 49 LEU C C 178.558 0.3 1 534 49 49 LEU CA C 59.241 0.3 1 535 49 49 LEU CB C 42.112 0.3 1 536 49 49 LEU CG C 27.466 0.3 1 537 49 49 LEU CD1 C 27.2 0.3 1 538 49 49 LEU CD2 C 23.822 0.3 1 539 49 49 LEU N N 120.252 0.3 1 540 50 50 ALA H H 9.134 0.02 1 541 50 50 ALA HA H 4.511 0.02 1 542 50 50 ALA HB H 1.602 0.02 1 543 50 50 ALA CA C 57.055 0.3 1 544 50 50 ALA CB C 16.023 0.3 1 545 50 50 ALA N N 120.501 0.3 1 546 51 51 PRO HA H 4.464 0.02 1 547 51 51 PRO HB2 H 2.211 0.02 2 548 51 51 PRO HB3 H 2.057 0.02 2 549 51 51 PRO HG2 H 1.75 0.02 2 550 51 51 PRO HG3 H 1.716 0.02 2 551 51 51 PRO HD2 H 3.79 0.02 2 552 51 51 PRO HD3 H 3.838 0.02 2 553 51 51 PRO C C 179.432 0.3 1 554 51 51 PRO CA C 59.296 0.3 1 555 51 51 PRO CB C 31.092 0.3 1 556 51 51 PRO CG C 27.532 0.3 1 557 51 51 PRO CD C 51.021 0.3 1 558 52 52 ILE H H 7.67 0.02 1 559 52 52 ILE HA H 3.237 0.02 1 560 52 52 ILE HB H 1.345 0.02 1 561 52 52 ILE HG12 H 1.612 0.02 2 562 52 52 ILE HG13 H 0.342 0.02 2 563 52 52 ILE HG2 H -0.982 0.02 1 564 52 52 ILE HD1 H 0.227 0.02 1 565 52 52 ILE C C 177.092 0.3 1 566 52 52 ILE CA C 66.898 0.3 1 567 52 52 ILE CB C 37.805 0.3 1 568 52 52 ILE CG1 C 30.536 0.3 1 569 52 52 ILE CG2 C 14.467 0.3 1 570 52 52 ILE CD1 C 13.828 0.3 1 571 52 52 ILE N N 119.085 0.3 1 572 53 53 TRP H H 8.415 0.02 1 573 53 53 TRP HA H 4.327 0.02 1 574 53 53 TRP HB2 H 3.241 0.02 2 575 53 53 TRP HB3 H 3.062 0.02 2 576 53 53 TRP HD1 H 6.967 0.02 1 577 53 53 TRP HE1 H 9.989 0.02 1 578 53 53 TRP HZ2 H 5.633 0.02 1 579 53 53 TRP C C 179.376 0.3 1 580 53 53 TRP CA C 62.204 0.3 1 581 53 53 TRP CB C 30.503 0.3 1 582 53 53 TRP CD1 C 126.76 0.3 1 583 53 53 TRP CZ2 C 113.029 0.3 1 584 53 53 TRP N N 119.264 0.3 1 585 53 53 TRP NE1 N 107.208 0.3 1 586 54 54 GLY H H 9.467 0.02 1 587 54 54 GLY HA2 H 3.712 0.02 2 588 54 54 GLY HA3 H 4.164 0.02 2 589 54 54 GLY C C 176.913 0.3 1 590 54 54 GLY CA C 48.162 0.3 1 591 54 54 GLY N N 106.609 0.3 1 592 55 55 THR H H 7.824 0.02 1 593 55 55 THR HA H 3.911 0.02 1 594 55 55 THR HB H 4.277 0.02 1 595 55 55 THR HG2 H 1.114 0.02 1 596 55 55 THR C C 176.387 0.3 1 597 55 55 THR CA C 68.738 0.3 1 598 55 55 THR CB C 67.841 0.3 1 599 55 55 THR CG2 C 21.496 0.3 1 600 55 55 THR N N 120.667 0.3 1 601 56 56 LEU H H 8.51 0.02 1 602 56 56 LEU HA H 3.979 0.02 1 603 56 56 LEU HB2 H 0.854 0.02 2 604 56 56 LEU HB3 H 1.468 0.02 2 605 56 56 LEU HG H 1.564 0.02 1 606 56 56 LEU HD1 H -0.363 0.02 1 607 56 56 LEU HD2 H 0.507 0.02 1 608 56 56 LEU C C 181.415 0.3 1 609 56 56 LEU CA C 58.679 0.3 1 610 56 56 LEU CB C 42.015 0.3 1 611 56 56 LEU CG C 25.459 0.3 1 612 56 56 LEU CD1 C 26.502 0.3 1 613 56 56 LEU CD2 C 21.798 0.3 1 614 56 56 LEU N N 120.709 0.3 1 615 57 57 TYR H H 9.439 0.02 1 616 57 57 TYR HA H 4.766 0.02 1 617 57 57 TYR HB2 H 3.93 0.02 2 618 57 57 TYR HB3 H 3.453 0.02 2 619 57 57 TYR HD1 H 7.068 0.02 1 620 57 57 TYR HD2 H 7.068 0.02 1 621 57 57 TYR HE1 H 6.847 0.02 1 622 57 57 TYR HE2 H 6.847 0.02 1 623 57 57 TYR C C 179.291 0.3 1 624 57 57 TYR CA C 60.125 0.3 1 625 57 57 TYR CB C 38.595 0.3 1 626 57 57 TYR CD1 C 131.104 0.3 1 627 57 57 TYR CD2 C 131.104 0.3 1 628 57 57 TYR CE1 C 118.623 0.3 1 629 57 57 TYR CE2 C 118.623 0.3 1 630 57 57 TYR N N 118.466 0.3 1 631 58 58 SER H H 7.753 0.02 1 632 58 58 SER HA H 4.892 0.02 1 633 58 58 SER HB2 H 3.859 0.02 2 634 58 58 SER HB3 H 4.201 0.02 2 635 58 58 SER C C 176.133 0.3 1 636 58 58 SER CA C 62.806 0.3 1 637 58 58 SER CB C 63.212 0.3 1 638 58 58 SER N N 115.362 0.3 1 639 59 59 ALA H H 8.837 0.02 1 640 59 59 ALA HA H 4.34 0.02 1 641 59 59 ALA HB H 1.74 0.02 1 642 59 59 ALA C C 180.09 0.3 1 643 59 59 ALA CA C 56.151 0.3 1 644 59 59 ALA CB C 18.455 0.3 1 645 59 59 ALA N N 124.149 0.3 1 646 60 60 MET H H 8.496 0.02 1 647 60 60 MET HA H 4.513 0.02 1 648 60 60 MET HB2 H 2.261 0.02 2 649 60 60 MET HB3 H 2.24 0.02 2 650 60 60 MET HG2 H 2.24 0.02 2 651 60 60 MET HG3 H 2.276 0.02 2 652 60 60 MET HE H 1.202 0.02 1 653 60 60 MET C C 178.041 0.3 1 654 60 60 MET CA C 59.365 0.3 1 655 60 60 MET CB C 32.257 0.3 1 656 60 60 MET CG C 32.175 0.3 1 657 60 60 MET CE C 13.602 0.3 1 658 60 60 MET N N 115.964 0.3 1 659 61 61 GLY H H 8.729 0.02 1 660 61 61 GLY HA2 H 4.333 0.02 2 661 61 61 GLY HA3 H 3.88 0.02 2 662 61 61 GLY C C 178.144 0.3 1 663 61 61 GLY CA C 48.413 0.3 1 664 61 61 GLY N N 111.549 0.3 1 665 62 62 TYR H H 9.4 0.02 1 666 62 62 TYR HA H 4.532 0.02 1 667 62 62 TYR HB2 H 3.513 0.02 2 668 62 62 TYR HB3 H 3.033 0.02 2 669 62 62 TYR HD1 H 7.112 0.02 3 670 62 62 TYR HD2 H 7.112 0.02 3 671 62 62 TYR HE1 H 6.768 0.02 3 672 62 62 TYR HE2 H 6.768 0.02 3 673 62 62 TYR C C 179.253 0.3 1 674 62 62 TYR CA C 62.512 0.3 1 675 62 62 TYR CB C 38.494 0.3 1 676 62 62 TYR CD1 C 132.95 0.3 1 677 62 62 TYR CD2 C 132.95 0.3 1 678 62 62 TYR CE1 C 118.061 0.3 1 679 62 62 TYR CE2 C 118.061 0.3 1 680 62 62 TYR N N 106.209 0.3 1 681 63 63 GLY H H 8.925 0.02 1 682 63 63 GLY HA2 H 1.277 0.02 2 683 63 63 GLY HA3 H 3.941 0.02 2 684 63 63 GLY C C 175.231 0.3 1 685 63 63 GLY CA C 48.93 0.3 1 686 63 63 GLY N N 107.001 0.3 1 687 64 64 SER H H 8.516 0.02 1 688 64 64 SER HA H 3.31 0.02 1 689 64 64 SER HB2 H 3.143 0.02 2 690 64 64 SER HB3 H 3.6 0.02 2 691 64 64 SER C C 175.569 0.3 1 692 64 64 SER CA C 62.4 0.3 1 693 64 64 SER CB C 62.4 0.3 1 694 64 64 SER N N 118.636 0.3 1 695 65 65 TYR H H 7.444 0.02 1 696 65 65 TYR HA H 4.358 0.02 1 697 65 65 TYR HB2 H 3.41 0.02 2 698 65 65 TYR HB3 H 3.042 0.02 2 699 65 65 TYR HD1 H 6.779 0.02 3 700 65 65 TYR HD2 H 6.78 0.02 3 701 65 65 TYR HE1 H 6.781 0.02 3 702 65 65 TYR HE2 H 6.779 0.02 3 703 65 65 TYR C C 176.688 0.3 1 704 65 65 TYR CA C 60.675 0.3 1 705 65 65 TYR CB C 36.977 0.3 1 706 65 65 TYR CD1 C 133.854 0.3 1 707 65 65 TYR CD2 C 133.854 0.3 1 708 65 65 TYR CE1 C 118.139 0.3 1 709 65 65 TYR CE2 C 118.139 0.3 1 710 65 65 TYR N N 125.109 0.3 1 711 66 66 ILE H H 7.923 0.02 1 712 66 66 ILE HA H 3.083 0.02 1 713 66 66 ILE HB H 1.931 0.02 1 714 66 66 ILE HG12 H 0.892 0.02 2 715 66 66 ILE HG13 H 1.387 0.02 2 716 66 66 ILE HG2 H 0.785 0.02 1 717 66 66 ILE HD1 H 0.721 0.02 1 718 66 66 ILE C C 179.498 0.3 1 719 66 66 ILE CA C 65.585 0.3 1 720 66 66 ILE CB C 36.983 0.3 1 721 66 66 ILE CG1 C 27.858 0.3 1 722 66 66 ILE CG2 C 18.307 0.3 1 723 66 66 ILE CD1 C 12.942 0.3 1 724 66 66 ILE N N 121.324 0.3 1 725 67 67 VAL H H 7.525 0.02 1 726 67 67 VAL HA H 3.066 0.02 1 727 67 67 VAL HB H 1.361 0.02 1 728 67 67 VAL HG1 H 0.472 0.02 1 729 67 67 VAL HG2 H -0.311 0.02 1 730 67 67 VAL C C 181.03 0.3 1 731 67 67 VAL CA C 67.898 0.3 1 732 67 67 VAL CB C 31.452 0.3 1 733 67 67 VAL CG1 C 21.915 0.3 1 734 67 67 VAL CG2 C 21.867 0.3 1 735 67 67 VAL N N 119.209 0.3 1 736 68 68 TRP H H 8.356 0.02 1 737 68 68 TRP HA H 3.739 0.02 1 738 68 68 TRP HB2 H 3.156 0.02 2 739 68 68 TRP HB3 H 2.447 0.02 2 740 68 68 TRP HD1 H 6.085 0.02 1 741 68 68 TRP HE1 H 9.194 0.02 1 742 68 68 TRP HZ2 H 7.585 0.02 1 743 68 68 TRP C C 178.332 0.3 1 744 68 68 TRP CA C 62.339 0.3 1 745 68 68 TRP CB C 29.343 0.3 1 746 68 68 TRP CD1 C 125.216 0.3 1 747 68 68 TRP CZ2 C 114.74 0.3 1 748 68 68 TRP N N 120.945 0.3 1 749 68 68 TRP NE1 N 107.15 0.3 1 750 69 69 LYS H H 8.894 0.02 1 751 69 69 LYS HA H 3.423 0.02 1 752 69 69 LYS HB2 H 1.545 0.02 2 753 69 69 LYS HB3 H 1.652 0.02 2 754 69 69 LYS HG2 H 1.279 0.02 2 755 69 69 LYS HG3 H 1.301 0.02 2 756 69 69 LYS HD2 H 1.644 0.02 2 757 69 69 LYS HD3 H 1.605 0.02 2 758 69 69 LYS HE2 H 2.945 0.02 2 759 69 69 LYS HE3 H 2.877 0.02 2 760 69 69 LYS CA C 59.413 0.3 1 761 69 69 LYS CB C 32.196 0.3 1 762 69 69 LYS CG C 24.978 0.3 1 763 69 69 LYS CD C 29.62 0.3 1 764 69 69 LYS CE C 42.048 0.3 1 765 69 69 LYS N N 119.137 0.3 1 766 70 70 GLU H H 8.372 0.02 1 767 70 70 GLU HA H 4.013 0.02 1 768 70 70 GLU HB2 H 1.969 0.02 2 769 70 70 GLU HB3 H 2.035 0.02 2 770 70 70 GLU HG2 H 2.457 0.02 2 771 70 70 GLU HG3 H 2.18 0.02 2 772 70 70 GLU C C 179.517 0.3 1 773 70 70 GLU CA C 58.814 0.3 1 774 70 70 GLU CB C 29.58 0.3 1 775 70 70 GLU CG C 35.984 0.3 1 776 70 70 GLU N N 120.939 0.3 1 777 71 71 LEU H H 7.813 0.02 1 778 71 71 LEU HA H 4.295 0.02 1 779 71 71 LEU HB2 H 1.546 0.02 2 780 71 71 LEU HB3 H 1.701 0.02 2 781 71 71 LEU HG H 1.821 0.02 1 782 71 71 LEU HD1 H 0.795 0.02 1 783 71 71 LEU HD2 H 0.881 0.02 1 784 71 71 LEU C C 178.295 0.3 1 785 71 71 LEU CA C 55.347 0.3 1 786 71 71 LEU CB C 42.226 0.3 1 787 71 71 LEU CG C 27.424 0.3 1 788 71 71 LEU CD1 C 27.159 0.3 1 789 71 71 LEU CD2 C 23.055 0.3 1 790 71 71 LEU N N 115.948 0.3 1 791 72 72 GLY H H 7.491 0.02 1 792 72 72 GLY HA2 H 3.956 0.02 2 793 72 72 GLY HA3 H 3.424 0.02 2 794 72 72 GLY C C 174.159 0.3 1 795 72 72 GLY CA C 45.604 0.3 1 796 72 72 GLY N N 107.086 0.3 1 797 73 73 GLY H H 7.748 0.02 1 798 73 73 GLY HA2 H 1.66 0.02 2 799 73 73 GLY HA3 H 3.725 0.02 2 800 73 73 GLY C C 173.539 0.3 1 801 73 73 GLY CA C 42.885 0.3 1 802 73 73 GLY N N 109.424 0.3 1 803 74 74 PHE H H 8.919 0.02 1 804 74 74 PHE HA H 4.648 0.02 1 805 74 74 PHE HB2 H 3.334 0.02 2 806 74 74 PHE HB3 H 3.144 0.02 2 807 74 74 PHE HD1 H 7.512 0.02 3 808 74 74 PHE HD2 H 7.509 0.02 3 809 74 74 PHE HE1 H 7.354 0.02 1 810 74 74 PHE HE2 H 7.354 0.02 1 811 74 74 PHE HZ H 7.494 0.02 1 812 74 74 PHE C C 175.992 0.3 1 813 74 74 PHE CA C 57.377 0.3 1 814 74 74 PHE CB C 37.616 0.3 1 815 74 74 PHE CD1 C 132.431 0.3 1 816 74 74 PHE CD2 C 132.431 0.3 1 817 74 74 PHE CE1 C 131.609 0.3 1 818 74 74 PHE CE2 C 131.609 0.3 1 819 74 74 PHE CZ C 132.068 0.3 1 820 74 74 PHE N N 122.11 0.3 1 821 75 75 THR H H 7.599 0.02 1 822 75 75 THR HA H 4.597 0.02 1 823 75 75 THR HB H 4.705 0.02 1 824 75 75 THR HG2 H 1.074 0.02 1 825 75 75 THR C C 177.148 0.3 1 826 75 75 THR CA C 60.316 0.3 1 827 75 75 THR CB C 72.165 0.3 1 828 75 75 THR CG2 C 21.979 0.3 1 829 75 75 THR N N 113.781 0.3 1 830 76 76 GLU H H 9.308 0.02 1 831 76 76 GLU HA H 4.146 0.02 1 832 76 76 GLU HB2 H 2.216 0.02 2 833 76 76 GLU HB3 H 2.229 0.02 2 834 76 76 GLU HG2 H 2.471 0.02 2 835 76 76 GLU HG3 H 2.48 0.02 2 836 76 76 GLU C C 180.034 0.3 1 837 76 76 GLU CA C 60.801 0.3 1 838 76 76 GLU CB C 29.588 0.3 1 839 76 76 GLU CG C 36.972 0.3 1 840 76 76 GLU N N 120.679 0.3 1 841 77 77 ASP H H 8.18 0.02 1 842 77 77 ASP HA H 4.614 0.02 1 843 77 77 ASP HB2 H 2.786 0.02 2 844 77 77 ASP HB3 H 2.578 0.02 2 845 77 77 ASP C C 177.064 0.3 1 846 77 77 ASP CA C 56.782 0.3 1 847 77 77 ASP CB C 41.437 0.3 1 848 77 77 ASP N N 117.421 0.3 1 849 78 78 ALA H H 7.907 0.02 1 850 78 78 ALA HA H 4.351 0.02 1 851 78 78 ALA HB H 1.731 0.02 1 852 78 78 ALA C C 178.943 0.3 1 853 78 78 ALA CA C 52.778 0.3 1 854 78 78 ALA CB C 20.552 0.3 1 855 78 78 ALA N N 120.019 0.3 1 856 79 79 MET H H 7.593 0.02 1 857 79 79 MET HA H 4.132 0.02 1 858 79 79 MET HB2 H 2.237 0.02 2 859 79 79 MET HB3 H 2.434 0.02 2 860 79 79 MET HG2 H 2.684 0.02 2 861 79 79 MET HG3 H 2.869 0.02 2 862 79 79 MET HE H 2.206 0.02 1 863 79 79 MET C C 178.323 0.3 1 864 79 79 MET CA C 60.654 0.3 1 865 79 79 MET CB C 33.274 0.3 1 866 79 79 MET CG C 32.994 0.3 1 867 79 79 MET CE C 17.891 0.3 1 868 79 79 MET N N 118.743 0.3 1 869 80 80 VAL H H 9.083 0.02 1 870 80 80 VAL HA H 4.192 0.02 1 871 80 80 VAL HB H 2.526 0.02 1 872 80 80 VAL HG1 H 1.067 0.02 1 873 80 80 VAL HG2 H 1.214 0.02 1 874 80 80 VAL C C 180.898 0.3 1 875 80 80 VAL CA C 68.785 0.3 1 876 80 80 VAL CB C 29.412 0.3 1 877 80 80 VAL CG1 C 22.102 0.3 1 878 80 80 VAL CG2 C 23.974 0.3 1 879 80 80 VAL N N 115.536 0.3 1 880 81 81 PRO HA H 4.616 0.02 1 881 81 81 PRO HB2 H 2.371 0.02 2 882 81 81 PRO HB3 H 2.398 0.02 2 883 81 81 PRO HG2 H 1.935 0.02 2 884 81 81 PRO HG3 H 1.983 0.02 2 885 81 81 PRO HD2 H 4.082 0.02 2 886 81 81 PRO HD3 H 3.807 0.02 2 887 81 81 PRO C C 180.989 0.3 1 888 81 81 PRO CA C 67.389 0.3 1 889 81 81 PRO CB C 32.2 0.3 1 890 81 81 PRO CG C 27.475 0.3 1 891 81 81 PRO CD C 49.606 0.3 1 892 82 82 LEU H H 8.718 0.02 1 893 82 82 LEU HA H 5.215 0.02 1 894 82 82 LEU HB2 H 1.712 0.02 2 895 82 82 LEU HB3 H 2.37 0.02 2 896 82 82 LEU HG H 1.84 0.02 1 897 82 82 LEU HD1 H 1.109 0.02 1 898 82 82 LEU HD2 H 1.022 0.02 1 899 82 82 LEU C C 180.268 0.3 1 900 82 82 LEU CA C 56.786 0.3 1 901 82 82 LEU CB C 41.497 0.3 1 902 82 82 LEU CG C 28.064 0.3 1 903 82 82 LEU CD1 C 26.043 0.3 1 904 82 82 LEU CD2 C 22.605 0.3 1 905 82 82 LEU N N 114.633 0.3 1 906 83 83 GLY H H 8.548 0.02 1 907 83 83 GLY HA2 H 4.424 0.02 2 908 83 83 GLY HA3 H 3.991 0.02 2 909 83 83 GLY C C 176.641 0.3 1 910 83 83 GLY CA C 48.196 0.3 1 911 83 83 GLY N N 117.569 0.3 1 912 84 84 LEU H H 8.748 0.02 1 913 84 84 LEU HA H 4.173 0.02 1 914 84 84 LEU HB2 H 1.702 0.02 2 915 84 84 LEU HB3 H 1.982 0.02 2 916 84 84 LEU HG H 1.927 0.02 1 917 84 84 LEU HD1 H 0.903 0.02 1 918 84 84 LEU HD2 H 0.878 0.02 1 919 84 84 LEU C C 178.52 0.3 1 920 84 84 LEU CA C 59.02 0.3 1 921 84 84 LEU CB C 42.056 0.3 1 922 84 84 LEU CG C 27.619 0.3 1 923 84 84 LEU CD1 C 24.129 0.3 1 924 84 84 LEU CD2 C 27.362 0.3 1 925 84 84 LEU N N 122.314 0.3 1 926 85 85 TYR H H 6.924 0.02 1 927 85 85 TYR HA H 4.284 0.02 1 928 85 85 TYR HB2 H 4.324 0.02 2 929 85 85 TYR HB3 H 3.632 0.02 2 930 85 85 TYR HD1 H 7.117 0.02 1 931 85 85 TYR HD2 H 7.117 0.02 1 932 85 85 TYR HE1 H 6.788 0.02 1 933 85 85 TYR HE2 H 6.788 0.02 1 934 85 85 TYR C C 177.721 0.3 1 935 85 85 TYR CA C 61.605 0.3 1 936 85 85 TYR CB C 39.56 0.3 1 937 85 85 TYR CD1 C 132.57 0.3 1 938 85 85 TYR CD2 C 132.57 0.3 1 939 85 85 TYR CE1 C 118.349 0.3 1 940 85 85 TYR CE2 C 118.349 0.3 1 941 85 85 TYR N N 116.124 0.3 1 942 86 86 THR H H 8.423 0.02 1 943 86 86 THR HA H 4.416 0.02 1 944 86 86 THR HB H 4.415 0.02 1 945 86 86 THR HG2 H 1.172 0.02 1 946 86 86 THR C C 176.584 0.3 1 947 86 86 THR CA C 68.018 0.3 1 948 86 86 THR CB C 67.78 0.3 1 949 86 86 THR CG2 C 22.073 0.3 1 950 86 86 THR N N 117.896 0.3 1 951 87 87 GLY H H 8.61 0.02 1 952 87 87 GLY HA2 H 3.551 0.02 2 953 87 87 GLY HA3 H 3.727 0.02 2 954 87 87 GLY C C 175.156 0.3 1 955 87 87 GLY CA C 47.875 0.3 1 956 87 87 GLY N N 108.289 0.3 1 957 88 88 GLN H H 8.454 0.02 1 958 88 88 GLN HA H 4.23 0.02 1 959 88 88 GLN HB2 H 2.252 0.02 2 960 88 88 GLN HB3 H 2.075 0.02 2 961 88 88 GLN HG2 H 2.381 0.02 2 962 88 88 GLN HG3 H 2.394 0.02 2 963 88 88 GLN HE21 H 6.841 0.02 1 964 88 88 GLN HE22 H 7.474 0.02 1 965 88 88 GLN C C 176.49 0.3 1 966 88 88 GLN CA C 58.703 0.3 1 967 88 88 GLN CB C 29.084 0.3 1 968 88 88 GLN CG C 34.334 0.3 1 969 88 88 GLN N N 118.114 0.3 1 970 88 88 GLN NE2 N 112.41 0.3 1 971 89 89 LEU H H 7.648 0.02 1 972 89 89 LEU HA H 3.534 0.02 1 973 89 89 LEU HB2 H 0.819 0.02 2 974 89 89 LEU HB3 H 1.23 0.02 2 975 89 89 LEU HG H 0.146 0.02 1 976 89 89 LEU HD1 H 0.796 0.02 1 977 89 89 LEU HD2 H 0.54 0.02 1 978 89 89 LEU C C 177.656 0.3 1 979 89 89 LEU CA C 57.768 0.3 1 980 89 89 LEU CB C 41.936 0.3 1 981 89 89 LEU CG C 25.707 0.3 1 982 89 89 LEU CD1 C 24.081 0.3 1 983 89 89 LEU CD2 C 25.493 0.3 1 984 89 89 LEU N N 123.788 0.3 1 985 90 90 ALA H H 7.894 0.02 1 986 90 90 ALA HA H 3.793 0.02 1 987 90 90 ALA HB H 1.403 0.02 1 988 90 90 ALA C C 179.451 0.3 1 989 90 90 ALA CA C 55.65 0.3 1 990 90 90 ALA CB C 17.896 0.3 1 991 90 90 ALA N N 119.646 0.3 1 992 91 91 LEU H H 7.516 0.02 1 993 91 91 LEU HA H 4.243 0.02 1 994 91 91 LEU HB2 H 1.966 0.02 2 995 91 91 LEU HB3 H 2.209 0.02 2 996 91 91 LEU HG H 1.716 0.02 1 997 91 91 LEU HD1 H 0.813 0.02 1 998 91 91 LEU HD2 H 0.955 0.02 1 999 91 91 LEU C C 180.983 0.3 1 1000 91 91 LEU CA C 57.97 0.3 1 1001 91 91 LEU CB C 42.159 0.3 1 1002 91 91 LEU CG C 27.458 0.3 1 1003 91 91 LEU CD1 C 26.462 0.3 1 1004 91 91 LEU CD2 C 22.168 0.3 1 1005 91 91 LEU N N 114.234 0.3 1 1006 92 92 ASN H H 8.837 0.02 1 1007 92 92 ASN HA H 4.533 0.02 1 1008 92 92 ASN HB2 H 2.873 0.02 2 1009 92 92 ASN HB3 H 2.893 0.02 2 1010 92 92 ASN HD21 H 7.65 0.02 1 1011 92 92 ASN HD22 H 6.935 0.02 1 1012 92 92 ASN C C 177.778 0.3 1 1013 92 92 ASN CA C 58.989 0.3 1 1014 92 92 ASN CB C 39.327 0.3 1 1015 92 92 ASN N N 124.548 0.3 1 1016 92 92 ASN ND2 N 112.751 0.3 1 1017 93 93 TRP H H 9.031 0.02 1 1018 93 93 TRP HA H 4.831 0.02 1 1019 93 93 TRP HB2 H 3.142 0.02 2 1020 93 93 TRP HB3 H 3.69 0.02 2 1021 93 93 TRP HD1 H 7.564 0.02 1 1022 93 93 TRP HE1 H 9.436 0.02 1 1023 93 93 TRP HZ2 H 6.41 0.02 1 1024 93 93 TRP C C 178.436 0.3 1 1025 93 93 TRP CA C 57.386 0.3 1 1026 93 93 TRP CB C 29.707 0.3 1 1027 93 93 TRP CD1 C 127.113 0.3 1 1028 93 93 TRP CZ2 C 114 0.3 1 1029 93 93 TRP N N 119.637 0.3 1 1030 93 93 TRP NE1 N 107.728 0.3 1 1031 94 94 ALA H H 7.93 0.02 1 1032 94 94 ALA HA H 4.154 0.02 1 1033 94 94 ALA HB H 1.606 0.02 1 1034 94 94 ALA C C 178.069 0.3 1 1035 94 94 ALA CA C 53.618 0.3 1 1036 94 94 ALA CB C 18.819 0.3 1 1037 94 94 ALA N N 116.478 0.3 1 1038 95 95 TRP H H 8.221 0.02 1 1039 95 95 TRP HA H 4.109 0.02 1 1040 95 95 TRP HB2 H 3.248 0.02 2 1041 95 95 TRP HB3 H 3.434 0.02 2 1042 95 95 TRP HD1 H 7.291 0.02 1 1043 95 95 TRP HE1 H 9.713 0.02 1 1044 95 95 TRP HZ2 H 8.028 0.02 1 1045 95 95 TRP CA C 65.892 0.3 1 1046 95 95 TRP CB C 28.741 0.3 1 1047 95 95 TRP CD1 C 126.472 0.3 1 1048 95 95 TRP CZ2 C 114.691 0.3 1 1049 95 95 TRP N N 118.64 0.3 1 1050 95 95 TRP NE1 N 125.008 0.3 1 1051 97 97 PRO HA H 4.599 0.02 1 1052 97 97 PRO HB2 H 2.383 0.02 2 1053 97 97 PRO HB3 H 2.034 0.02 2 1054 97 97 PRO HG2 H 2.109 0.02 2 1055 97 97 PRO HG3 H 1.758 0.02 2 1056 97 97 PRO HD2 H 4.084 0.02 2 1057 97 97 PRO HD3 H 3.618 0.02 2 1058 97 97 PRO C C 178.52 0.3 1 1059 97 97 PRO CA C 67.493 0.3 1 1060 97 97 PRO CB C 32.082 0.3 1 1061 97 97 PRO CG C 28.076 0.3 1 1062 97 97 PRO CD C 50.359 0.3 1 1063 98 98 ILE H H 7.512 0.02 1 1064 98 98 ILE HA H 3.414 0.02 1 1065 98 98 ILE HB H 1.671 0.02 1 1066 98 98 ILE HG12 H 0.67 0.02 2 1067 98 98 ILE HG13 H 2.221 0.02 2 1068 98 98 ILE HG2 H 0.917 0.02 1 1069 98 98 ILE HD1 H 0.812 0.02 1 1070 98 98 ILE C C 176.612 0.3 1 1071 98 98 ILE CA C 66.602 0.3 1 1072 98 98 ILE CB C 39.543 0.3 1 1073 98 98 ILE CG1 C 29.691 0.3 1 1074 98 98 ILE CG2 C 19.366 0.3 1 1075 98 98 ILE CD1 C 14.538 0.3 1 1076 98 98 ILE N N 118.07 0.3 1 1077 99 99 PHE H H 8.361 0.02 1 1078 99 99 PHE HA H 4.583 0.02 1 1079 99 99 PHE HB2 H 3.135 0.02 2 1080 99 99 PHE HB3 H 3.273 0.02 2 1081 99 99 PHE HD1 H 7.308 0.02 1 1082 99 99 PHE HD2 H 7.308 0.02 1 1083 99 99 PHE HE1 H 7.294 0.02 1 1084 99 99 PHE HE2 H 7.294 0.02 1 1085 99 99 PHE HZ H 7.191 0.02 1 1086 99 99 PHE C C 175.297 0.3 1 1087 99 99 PHE CA C 59.29 0.3 1 1088 99 99 PHE CB C 39.654 0.3 1 1089 99 99 PHE CD1 C 132.02 0.3 1 1090 99 99 PHE CD2 C 132.02 0.3 1 1091 99 99 PHE CE1 C 131.377 0.3 1 1092 99 99 PHE CE2 C 131.377 0.3 1 1093 99 99 PHE CZ C 129.763 0.3 1 1094 99 99 PHE N N 118.785 0.3 1 1095 100 100 PHE H H 8.569 0.02 1 1096 100 100 PHE HA H 4.286 0.02 1 1097 100 100 PHE HB2 H 2.921 0.02 2 1098 100 100 PHE HB3 H 3.255 0.02 2 1099 100 100 PHE HD1 H 7.305 0.02 1 1100 100 100 PHE HD2 H 7.305 0.02 1 1101 100 100 PHE HE1 H 7.206 0.02 1 1102 100 100 PHE HE2 H 7.206 0.02 1 1103 100 100 PHE HZ H 7.305 0.02 1 1104 100 100 PHE C C 178.285 0.3 1 1105 100 100 PHE CA C 61.237 0.3 1 1106 100 100 PHE CB C 39.41 0.3 1 1107 100 100 PHE CD1 C 131.498 0.3 1 1108 100 100 PHE CD2 C 131.498 0.3 1 1109 100 100 PHE CE1 C 131.03 0.3 1 1110 100 100 PHE CE2 C 131.03 0.3 1 1111 100 100 PHE CZ C 129.5 0.3 1 1112 100 100 PHE N N 110.962 0.3 1 1113 101 101 GLY H H 7.488 0.02 1 1114 101 101 GLY HA2 H 3.872 0.02 2 1115 101 101 GLY HA3 H 4.202 0.02 2 1116 101 101 GLY C C 175.005 0.3 1 1117 101 101 GLY CA C 47.562 0.3 1 1118 101 101 GLY N N 107.139 0.3 1 1119 102 102 ALA H H 7.934 0.02 1 1120 102 102 ALA HA H 4.283 0.02 1 1121 102 102 ALA HB H 1.506 0.02 1 1122 102 102 ALA C C 177.43 0.3 1 1123 102 102 ALA CA C 52.014 0.3 1 1124 102 102 ALA CB C 18.578 0.3 1 1125 102 102 ALA N N 120.954 0.3 1 1126 103 103 ARG H H 6.525 0.02 1 1127 103 103 ARG HA H 3.899 0.02 1 1128 103 103 ARG HB2 H 1.481 0.02 2 1129 103 103 ARG HB3 H 1.542 0.02 2 1130 103 103 ARG HG2 H 1.747 0.02 2 1131 103 103 ARG HG3 H 1.721 0.02 2 1132 103 103 ARG HD2 H 3.297 0.02 2 1133 103 103 ARG HD3 H 3.306 0.02 2 1134 103 103 ARG C C 176.998 0.3 1 1135 103 103 ARG CA C 55.584 0.3 1 1136 103 103 ARG CB C 31.01 0.3 1 1137 103 103 ARG CG C 27.31 0.3 1 1138 103 103 ARG CD C 43.583 0.3 1 1139 103 103 ARG N N 112.587 0.3 1 1140 104 104 GLN H H 7.317 0.02 1 1141 104 104 GLN HA H 4.621 0.02 1 1142 104 104 GLN HB2 H 2.255 0.02 2 1143 104 104 GLN HB3 H 2.013 0.02 2 1144 104 104 GLN HG2 H 2.14 0.02 2 1145 104 104 GLN HG3 H 1.98 0.02 2 1146 104 104 GLN HE21 H 7.59 0.02 1 1147 104 104 GLN HE22 H 6.899 0.02 1 1148 104 104 GLN C C 176.678 0.3 1 1149 104 104 GLN CA C 53.333 0.3 1 1150 104 104 GLN CB C 29.203 0.3 1 1151 104 104 GLN CG C 34.071 0.3 1 1152 104 104 GLN N N 118.299 0.3 1 1153 104 104 GLN NE2 N 112.117 0.3 1 1154 105 105 MET H H 8.575 0.02 1 1155 105 105 MET HA H 3.879 0.02 1 1156 105 105 MET HB2 H 2.599 0.02 2 1157 105 105 MET HB3 H 1.999 0.02 2 1158 105 105 MET HG2 H 2.518 0.02 2 1159 105 105 MET HG3 H 2.567 0.02 2 1160 105 105 MET HE H 2.325 0.02 1 1161 105 105 MET C C 178.379 0.3 1 1162 105 105 MET CA C 60.566 0.3 1 1163 105 105 MET CB C 36.089 0.3 1 1164 105 105 MET CG C 32.501 0.3 1 1165 105 105 MET CE C 18.5 0.3 1 1166 105 105 MET N N 120.785 0.3 1 1167 106 106 GLY H H 8.688 0.02 1 1168 106 106 GLY HA2 H 3.459 0.02 2 1169 106 106 GLY HA3 H 2.877 0.02 2 1170 106 106 GLY C C 178.05 0.3 1 1171 106 106 GLY CA C 46.472 0.3 1 1172 106 106 GLY N N 109.2 0.3 1 1173 107 107 TRP H H 8.111 0.02 1 1174 107 107 TRP HA H 4.563 0.02 1 1175 107 107 TRP HB2 H 3.294 0.02 2 1176 107 107 TRP HB3 H 2.975 0.02 2 1177 107 107 TRP HD1 H 7.281 0.02 1 1178 107 107 TRP HE1 H 10.662 0.02 1 1179 107 107 TRP HZ2 H 7.584 0.02 1 1180 107 107 TRP C C 179.441 0.3 1 1181 107 107 TRP CA C 59.801 0.3 1 1182 107 107 TRP CB C 30.155 0.3 1 1183 107 107 TRP CD1 C 126.437 0.3 1 1184 107 107 TRP CZ2 C 113.945 0.3 1 1185 107 107 TRP N N 122.455 0.3 1 1186 107 107 TRP NE1 N 108.348 0.3 1 1187 108 108 ALA H H 8.178 0.02 1 1188 108 108 ALA HA H 3.975 0.02 1 1189 108 108 ALA HB H 1.469 0.02 1 1190 108 108 ALA C C 179.282 0.3 1 1191 108 108 ALA CA C 55.694 0.3 1 1192 108 108 ALA CB C 19.3 0.3 1 1193 108 108 ALA N N 120.667 0.3 1 1194 109 109 LEU H H 7.539 0.02 1 1195 109 109 LEU HA H 4.335 0.02 1 1196 109 109 LEU HB2 H 1.473 0.02 2 1197 109 109 LEU HB3 H 2.186 0.02 2 1198 109 109 LEU HG H 1.202 0.02 1 1199 109 109 LEU HD1 H 0.904 0.02 1 1200 109 109 LEU HD2 H 0.874 0.02 1 1201 109 109 LEU C C 178.981 0.3 1 1202 109 109 LEU CA C 58.683 0.3 1 1203 109 109 LEU CB C 41.945 0.3 1 1204 109 109 LEU CG C 24.964 0.3 1 1205 109 109 LEU CD1 C 26.15 0.3 1 1206 109 109 LEU CD2 C 27.997 0.3 1 1207 109 109 LEU N N 123.133 0.3 1 1208 110 110 ALA H H 7.911 0.02 1 1209 110 110 ALA HA H 4.037 0.02 1 1210 110 110 ALA HB H 1.627 0.02 1 1211 110 110 ALA C C 179.658 0.3 1 1212 110 110 ALA CA C 56.01 0.3 1 1213 110 110 ALA CB C 18.721 0.3 1 1214 110 110 ALA N N 120.105 0.3 1 1215 111 111 ASP H H 8.514 0.02 1 1216 111 111 ASP HA H 4.557 0.02 1 1217 111 111 ASP HB2 H 3.499 0.02 2 1218 111 111 ASP HB3 H 2.785 0.02 2 1219 111 111 ASP C C 177.59 0.3 1 1220 111 111 ASP CA C 58.378 0.3 1 1221 111 111 ASP CB C 38.434 0.3 1 1222 111 111 ASP N N 114.823 0.3 1 1223 112 112 LEU H H 9.015 0.02 1 1224 112 112 LEU HA H 4.285 0.02 1 1225 112 112 LEU HB2 H 2.204 0.02 2 1226 112 112 LEU HB3 H 2.228 0.02 2 1227 112 112 LEU HG H 1.949 0.02 1 1228 112 112 LEU HD1 H 0.879 0.02 1 1229 112 112 LEU HD2 H 0.971 0.02 1 1230 112 112 LEU C C 181.312 0.3 1 1231 112 112 LEU CA C 58.599 0.3 1 1232 112 112 LEU CB C 41.671 0.3 1 1233 112 112 LEU CG C 27.361 0.3 1 1234 112 112 LEU CD1 C 26.385 0.3 1 1235 112 112 LEU CD2 C 25.714 0.3 1 1236 112 112 LEU N N 121.227 0.3 1 1237 113 113 LEU H H 8.591 0.02 1 1238 113 113 LEU HA H 4.153 0.02 1 1239 113 113 LEU HB2 H 1.869 0.02 2 1240 113 113 LEU HB3 H 1.685 0.02 2 1241 113 113 LEU HG H 1.543 0.02 1 1242 113 113 LEU HD1 H 0.907 0.02 1 1243 113 113 LEU HD2 H 0.907 0.02 1 1244 113 113 LEU C C 179.676 0.3 1 1245 113 113 LEU CA C 58.897 0.3 1 1246 113 113 LEU CB C 42.127 0.3 1 1247 113 113 LEU CG C 27.439 0.3 1 1248 113 113 LEU CD1 C 24.368 0.3 1 1249 113 113 LEU CD2 C 26.127 0.3 1 1250 113 113 LEU N N 122.171 0.3 1 1251 114 114 LEU H H 8.065 0.02 1 1252 114 114 LEU HA H 4.177 0.02 1 1253 114 114 LEU HB2 H 2.202 0.02 2 1254 114 114 LEU HB3 H 1.989 0.02 2 1255 114 114 LEU HG H 1.933 0.02 1 1256 114 114 LEU HD1 H 0.908 0.02 1 1257 114 114 LEU HD2 H 0.973 0.02 1 1258 114 114 LEU C C 180.071 0.3 1 1259 114 114 LEU CA C 58.775 0.3 1 1260 114 114 LEU CB C 42.069 0.3 1 1261 114 114 LEU CG C 27.73 0.3 1 1262 114 114 LEU CD1 C 24.252 0.3 1 1263 114 114 LEU CD2 C 25.309 0.3 1 1264 114 114 LEU N N 119.672 0.3 1 1265 115 115 VAL H H 9.524 0.02 1 1266 115 115 VAL HA H 3.523 0.02 1 1267 115 115 VAL HB H 2.503 0.02 1 1268 115 115 VAL HG1 H 1.314 0.02 1 1269 115 115 VAL HG2 H 1.323 0.02 1 1270 115 115 VAL C C 178.981 0.3 1 1271 115 115 VAL CA C 68.021 0.3 1 1272 115 115 VAL CB C 32.215 0.3 1 1273 115 115 VAL CG1 C 24.393 0.3 1 1274 115 115 VAL CG2 C 24.871 0.3 1 1275 115 115 VAL N N 120.702 0.3 1 1276 116 116 SER H H 8.65 0.02 1 1277 116 116 SER HA H 4.108 0.02 1 1278 116 116 SER HB2 H 4.119 0.02 2 1279 116 116 SER HB3 H 3.561 0.02 2 1280 116 116 SER C C 178.586 0.3 1 1281 116 116 SER CA C 63.875 0.3 1 1282 116 116 SER CB C 63.031 0.3 1 1283 116 116 SER N N 116.38 0.3 1 1284 117 117 GLY H H 8.854 0.02 1 1285 117 117 GLY HA2 H 3.706 0.02 2 1286 117 117 GLY HA3 H 3.561 0.02 2 1287 117 117 GLY C C 175.588 0.3 1 1288 117 117 GLY CA C 47.991 0.3 1 1289 117 117 GLY N N 111.519 0.3 1 1290 118 118 VAL H H 9.262 0.02 1 1291 118 118 VAL HA H 3.736 0.02 1 1292 118 118 VAL HB H 2.05 0.02 1 1293 118 118 VAL HG1 H 1.115 0.02 1 1294 118 118 VAL HG2 H 1.074 0.02 1 1295 118 118 VAL C C 181.067 0.3 1 1296 118 118 VAL CA C 67.176 0.3 1 1297 118 118 VAL CB C 31.663 0.3 1 1298 118 118 VAL CG1 C 24.838 0.3 1 1299 118 118 VAL CG2 C 23.724 0.3 1 1300 118 118 VAL N N 122.339 0.3 1 1301 119 119 ALA H H 10.262 0.02 1 1302 119 119 ALA HA H 4.019 0.02 1 1303 119 119 ALA HB H 1.483 0.02 1 1304 119 119 ALA C C 181.039 0.3 1 1305 119 119 ALA CA C 56.611 0.3 1 1306 119 119 ALA CB C 18.48 0.3 1 1307 119 119 ALA N N 106.119 0.3 1 1308 120 120 THR H H 8.3 0.02 1 1309 120 120 THR HA H 3.865 0.02 1 1310 120 120 THR HB H 4.463 0.02 1 1311 120 120 THR HG2 H 1.154 0.02 1 1312 120 120 THR C C 176.772 0.3 1 1313 120 120 THR CA C 69.391 0.3 1 1314 120 120 THR CB C 67.584 0.3 1 1315 120 120 THR CG2 C 21.618 0.3 1 1316 120 120 THR N N 121.355 0.3 1 1317 121 121 ALA H H 8.047 0.02 1 1318 121 121 ALA HA H 4.053 0.02 1 1319 121 121 ALA HB H 1.635 0.02 1 1320 121 121 ALA C C 179.517 0.3 1 1321 121 121 ALA CA C 56.188 0.3 1 1322 121 121 ALA CB C 18.214 0.3 1 1323 121 121 ALA N N 123.793 0.3 1 1324 122 122 THR H H 8.66 0.02 1 1325 122 122 THR HA H 4.298 0.02 1 1326 122 122 THR HB H 3.612 0.02 1 1327 122 122 THR HG2 H 0.472 0.02 1 1328 122 122 THR C C 175.174 0.3 1 1329 122 122 THR CA C 68.235 0.3 1 1330 122 122 THR CB C 68.439 0.3 1 1331 122 122 THR CG2 C 21.315 0.3 1 1332 122 122 THR N N 114.786 0.3 1 1333 123 123 THR H H 7.851 0.02 1 1334 123 123 THR HA H 4.596 0.02 1 1335 123 123 THR HB H 3.664 0.02 1 1336 123 123 THR HG2 H 1.569 0.02 1 1337 123 123 THR C C 177.167 0.3 1 1338 123 123 THR CA C 68.667 0.3 1 1339 123 123 THR CB C 68.848 0.3 1 1340 123 123 THR CG2 C 22.215 0.3 1 1341 123 123 THR N N 118.888 0.3 1 1342 124 124 LEU H H 7.869 0.02 1 1343 124 124 LEU HA H 4.162 0.02 1 1344 124 124 LEU HB2 H 2.206 0.02 2 1345 124 124 LEU HB3 H 1.933 0.02 2 1346 124 124 LEU HG H 1.95 0.02 1 1347 124 124 LEU HD1 H 0.922 0.02 1 1348 124 124 LEU HD2 H 0.901 0.02 1 1349 124 124 LEU C C 179.789 0.3 1 1350 124 124 LEU CA C 58.978 0.3 1 1351 124 124 LEU CB C 42.144 0.3 1 1352 124 124 LEU CG C 27.509 0.3 1 1353 124 124 LEU CD1 C 25.811 0.3 1 1354 124 124 LEU CD2 C 24.075 0.3 1 1355 124 124 LEU N N 121.113 0.3 1 1356 125 125 ALA H H 8.485 0.02 1 1357 125 125 ALA HA H 4.31 0.02 1 1358 125 125 ALA HB H 1.727 0.02 1 1359 125 125 ALA C C 181.979 0.3 1 1360 125 125 ALA CA C 55.545 0.3 1 1361 125 125 ALA CB C 18.75 0.3 1 1362 125 125 ALA N N 121.462 0.3 1 1363 126 126 TRP H H 9.919 0.02 1 1364 126 126 TRP HA H 4.534 0.02 1 1365 126 126 TRP HB2 H 4.323 0.02 2 1366 126 126 TRP HB3 H 3.662 0.02 2 1367 126 126 TRP HD1 H 6.966 0.02 1 1368 126 126 TRP HE1 H 9.149 0.02 1 1369 126 126 TRP HZ2 H 6.584 0.02 1 1370 126 126 TRP C C 179.018 0.3 1 1371 126 126 TRP CA C 60.611 0.3 1 1372 126 126 TRP CB C 29.198 0.3 1 1373 126 126 TRP CD1 C 126.609 0.3 1 1374 126 126 TRP CZ2 C 113.179 0.3 1 1375 126 126 TRP N N 119.39 0.3 1 1376 126 126 TRP NE1 N 123.295 0.3 1 1377 127 127 HIS H H 8.832 0.02 1 1378 127 127 HIS HA H 3.957 0.02 1 1379 127 127 HIS HB2 H 3.373 0.02 2 1380 127 127 HIS HB3 H 3.457 0.02 2 1381 127 127 HIS HD2 H 7.171 0.02 1 1382 127 127 HIS C C 176.603 0.3 1 1383 127 127 HIS CA C 61.914 0.3 1 1384 127 127 HIS CB C 30.674 0.3 1 1385 127 127 HIS CD2 C 119.798 0.3 1 1386 127 127 HIS N N 121.921 0.3 1 1387 128 128 ARG H H 7.276 0.02 1 1388 128 128 ARG HA H 4.28 0.02 1 1389 128 128 ARG HB2 H 2.192 0.02 2 1390 128 128 ARG HB3 H 2.092 0.02 2 1391 128 128 ARG HG2 H 1.969 0.02 2 1392 128 128 ARG HG3 H 2.09 0.02 2 1393 128 128 ARG HD2 H 3.417 0.02 2 1394 128 128 ARG HD3 H 3.409 0.02 2 1395 128 128 ARG C C 177.402 0.3 1 1396 128 128 ARG CA C 58.495 0.3 1 1397 128 128 ARG CB C 30.788 0.3 1 1398 128 128 ARG CG C 27.889 0.3 1 1399 128 128 ARG CD C 43.84 0.3 1 1400 128 128 ARG N N 113.326 0.3 1 1401 129 129 VAL H H 7.383 0.02 1 1402 129 129 VAL HA H 4.138 0.02 1 1403 129 129 VAL HB H 2.044 0.02 1 1404 129 129 VAL HG1 H 0.975 0.02 1 1405 129 129 VAL HG2 H 1.115 0.02 1 1406 129 129 VAL C C 176.65 0.3 1 1407 129 129 VAL CA C 63.927 0.3 1 1408 129 129 VAL CB C 34.236 0.3 1 1409 129 129 VAL CG1 C 22.086 0.3 1 1410 129 129 VAL CG2 C 21.58 0.3 1 1411 129 129 VAL N N 116.199 0.3 1 1412 130 130 SER H H 8.979 0.02 1 1413 130 130 SER HA H 4.168 0.02 1 1414 130 130 SER HB2 H 4.174 0.02 2 1415 130 130 SER HB3 H 3.577 0.02 2 1416 130 130 SER CA C 55.467 0.3 1 1417 130 130 SER CB C 63.362 0.3 1 1418 130 130 SER N N 111.651 0.3 1 1419 131 131 PRO HA H 4.507 0.02 1 1420 131 131 PRO HB2 H 1.888 0.02 2 1421 131 131 PRO HB3 H 2.385 0.02 2 1422 131 131 PRO HG2 H 1.796 0.02 2 1423 131 131 PRO HG3 H 1.883 0.02 2 1424 131 131 PRO HD2 H 3.181 0.02 2 1425 131 131 PRO HD3 H 3.706 0.02 2 1426 131 131 PRO CA C 63.765 0.3 1 1427 131 131 PRO CB C 32.313 0.3 1 1428 131 131 PRO CG C 28.002 0.3 1 1429 131 131 PRO CD C 51.055 0.3 1 1430 132 132 PRO HA H 4.734 0.02 1 1431 132 132 PRO HB2 H 2.516 0.02 2 1432 132 132 PRO HB3 H 2.565 0.02 2 1433 132 132 PRO HG2 H 1.757 0.02 2 1434 132 132 PRO HG3 H 1.982 0.02 2 1435 132 132 PRO HD2 H 4.084 0.02 2 1436 132 132 PRO HD3 H 3.881 0.02 2 1437 132 132 PRO C C 179.122 0.3 1 1438 132 132 PRO CA C 67.42 0.3 1 1439 132 132 PRO CB C 32.442 0.3 1 1440 132 132 PRO CG C 27.857 0.3 1 1441 132 132 PRO CD C 49.636 0.3 1 1442 133 133 ALA H H 7.568 0.02 1 1443 133 133 ALA HA H 4.163 0.02 1 1444 133 133 ALA HB H 1.371 0.02 1 1445 133 133 ALA C C 180.238 0.3 1 1446 133 133 ALA CA C 55.396 0.3 1 1447 133 133 ALA CB C 19.229 0.3 1 1448 133 133 ALA N N 118.074 0.3 1 1449 134 134 ALA H H 7.845 0.02 1 1450 134 134 ALA HA H 4.34 0.02 1 1451 134 134 ALA HB H 1.656 0.02 1 1452 134 134 ALA C C 179.962 0.3 1 1453 134 134 ALA CA C 55.79 0.3 1 1454 134 134 ALA CB C 18.608 0.3 1 1455 134 134 ALA N N 117.779 0.3 1 1456 135 135 ARG H H 7.798 0.02 1 1457 135 135 ARG HA H 2.504 0.02 1 1458 135 135 ARG HB2 H 1.62 0.02 2 1459 135 135 ARG HB3 H 1.83 0.02 2 1460 135 135 ARG HG2 H 1.57 0.02 2 1461 135 135 ARG HG3 H 1.877 0.02 2 1462 135 135 ARG HD2 H 3.228 0.02 2 1463 135 135 ARG HD3 H 3.207 0.02 2 1464 135 135 ARG C C 179.329 0.3 1 1465 135 135 ARG CA C 58.583 0.3 1 1466 135 135 ARG CB C 30.464 0.3 1 1467 135 135 ARG CG C 28.63 0.3 1 1468 135 135 ARG CD C 44.571 0.3 1 1469 135 135 ARG N N 113.747 0.3 1 1470 136 136 LEU H H 7.4 0.02 1 1471 136 136 LEU HA H 4.098 0.02 1 1472 136 136 LEU HB2 H 2.483 0.02 2 1473 136 136 LEU HB3 H 1.705 0.02 2 1474 136 136 LEU HG H 2.15 0.02 1 1475 136 136 LEU HD1 H 1.266 0.02 1 1476 136 136 LEU HD2 H 1.046 0.02 1 1477 136 136 LEU C C 178.276 0.3 1 1478 136 136 LEU CA C 57.631 0.3 1 1479 136 136 LEU CB C 41.245 0.3 1 1480 136 136 LEU CG C 31.322 0.3 1 1481 136 136 LEU CD1 C 26.751 0.3 1 1482 136 136 LEU CD2 C 23.685 0.3 1 1483 136 136 LEU N N 117.085 0.3 1 1484 137 137 LEU H H 7.858 0.02 1 1485 137 137 LEU HA H 4.737 0.02 1 1486 137 137 LEU HB2 H 2.54 0.02 2 1487 137 137 LEU HB3 H 1.685 0.02 2 1488 137 137 LEU HG H 1.973 0.02 1 1489 137 137 LEU HD1 H 0.219 0.02 1 1490 137 137 LEU HD2 H 0.882 0.02 1 1491 137 137 LEU C C 180.428 0.3 1 1492 137 137 LEU CA C 55.023 0.3 1 1493 137 137 LEU CB C 42.194 0.3 1 1494 137 137 LEU CG C 27.109 0.3 1 1495 137 137 LEU CD1 C 26.691 0.3 1 1496 137 137 LEU CD2 C 23.301 0.3 1 1497 137 137 LEU N N 112.444 0.3 1 1498 138 138 TYR H H 8.136 0.02 1 1499 138 138 TYR HA H 4.61 0.02 1 1500 138 138 TYR HB2 H 3.169 0.02 2 1501 138 138 TYR HB3 H 3.729 0.02 2 1502 138 138 TYR HD1 H 7.06 0.02 1 1503 138 138 TYR HD2 H 7.06 0.02 1 1504 138 138 TYR HE1 H 6.849 0.02 1 1505 138 138 TYR HE2 H 6.849 0.02 1 1506 138 138 TYR CA C 60.507 0.3 1 1507 138 138 TYR CB C 42.721 0.3 1 1508 138 138 TYR CD1 C 131.316 0.3 1 1509 138 138 TYR CD2 C 131.316 0.3 1 1510 138 138 TYR CE1 C 118 0.3 1 1511 138 138 TYR CE2 C 118 0.3 1 1512 138 138 TYR N N 120.879 0.3 1 1513 139 139 PRO HA H 4.286 0.02 1 1514 139 139 PRO HB2 H 1.796 0.02 2 1515 139 139 PRO HB3 H 2.063 0.02 2 1516 139 139 PRO HG2 H 2.076 0.02 2 1517 139 139 PRO HG3 H 1.811 0.02 2 1518 139 139 PRO HD2 H 4.102 0.02 2 1519 139 139 PRO HD3 H 3.912 0.02 2 1520 139 139 PRO C C 177.439 0.3 1 1521 139 139 PRO CA C 65.858 0.3 1 1522 139 139 PRO CB C 30.989 0.3 1 1523 139 139 PRO CG C 28.716 0.3 1 1524 139 139 PRO CD C 50.708 0.3 1 1525 140 140 TYR H H 6.709 0.02 1 1526 140 140 TYR HA H 4.502 0.02 1 1527 140 140 TYR HB2 H 3.534 0.02 2 1528 140 140 TYR HB3 H 3.711 0.02 2 1529 140 140 TYR HD1 H 6.981 0.02 3 1530 140 140 TYR HD2 H 6.981 0.02 3 1531 140 140 TYR HE1 H 6.833 0.02 3 1532 140 140 TYR HE2 H 6.832 0.02 3 1533 140 140 TYR C C 177.007 0.3 1 1534 140 140 TYR CA C 58.845 0.3 1 1535 140 140 TYR CB C 38.198 0.3 1 1536 140 140 TYR CD1 C 133.221 0.3 1 1537 140 140 TYR CD2 C 133.221 0.3 1 1538 140 140 TYR CE1 C 117.592 0.3 1 1539 140 140 TYR CE2 C 117.592 0.3 1 1540 140 140 TYR N N 116.624 0.3 1 1541 141 141 LEU H H 8.465 0.02 1 1542 141 141 LEU HA H 3.794 0.02 1 1543 141 141 LEU HB2 H 2.142 0.02 2 1544 141 141 LEU HB3 H 1.407 0.02 2 1545 141 141 LEU HG H 1.118 0.02 1 1546 141 141 LEU HD1 H 1.115 0.02 1 1547 141 141 LEU HD2 H 0.736 0.02 1 1548 141 141 LEU C C 179.46 0.3 1 1549 141 141 LEU CA C 58.468 0.3 1 1550 141 141 LEU CB C 41.593 0.3 1 1551 141 141 LEU CG C 25.949 0.3 1 1552 141 141 LEU CD1 C 25.789 0.3 1 1553 141 141 LEU CD2 C 22.421 0.3 1 1554 141 141 LEU N N 118.3 0.3 1 1555 142 142 ALA H H 7.664 0.02 1 1556 142 142 ALA HA H 3.97 0.02 1 1557 142 142 ALA HB H 1.483 0.02 1 1558 142 142 ALA C C 178.896 0.3 1 1559 142 142 ALA CA C 55.612 0.3 1 1560 142 142 ALA CB C 18.413 0.3 1 1561 142 142 ALA N N 118.163 0.3 1 1562 143 143 TRP H H 8.34 0.02 1 1563 143 143 TRP HA H 4.353 0.02 1 1564 143 143 TRP HB2 H 3.117 0.02 2 1565 143 143 TRP HB3 H 2.89 0.02 2 1566 143 143 TRP HD1 H 5.979 0.02 1 1567 143 143 TRP HE1 H 8.509 0.02 1 1568 143 143 TRP HZ2 H 5.62 0.02 1 1569 143 143 TRP C C 178.502 0.3 1 1570 143 143 TRP CA C 60.281 0.3 1 1571 143 143 TRP CB C 30.322 0.3 1 1572 143 143 TRP CD1 C 125.953 0.3 1 1573 143 143 TRP CZ2 C 113.234 0.3 1 1574 143 143 TRP N N 118.182 0.3 1 1575 143 143 TRP NE1 N 123.869 0.3 1 1576 144 144 LEU H H 9.026 0.02 1 1577 144 144 LEU HA H 3.812 0.02 1 1578 144 144 LEU HB2 H 1.495 0.02 2 1579 144 144 LEU HB3 H 1.911 0.02 2 1580 144 144 LEU HG H 0.955 0.02 1 1581 144 144 LEU HD1 H 0.217 0.02 1 1582 144 144 LEU HD2 H 0.764 0.02 1 1583 144 144 LEU C C 181.556 0.3 1 1584 144 144 LEU CA C 58.145 0.3 1 1585 144 144 LEU CB C 41.518 0.3 1 1586 144 144 LEU CG C 25.648 0.3 1 1587 144 144 LEU CD1 C 25.854 0.3 1 1588 144 144 LEU CD2 C 22.198 0.3 1 1589 144 144 LEU N N 118.697 0.3 1 1590 145 145 ALA H H 8.105 0.02 1 1591 145 145 ALA HA H 3.998 0.02 1 1592 145 145 ALA HB H 1.477 0.02 1 1593 145 145 ALA C C 179.131 0.3 1 1594 145 145 ALA CA C 56.178 0.3 1 1595 145 145 ALA CB C 17.658 0.3 1 1596 145 145 ALA N N 124.237 0.3 1 1597 146 146 PHE H H 7.724 0.02 1 1598 146 146 PHE HA H 4.058 0.02 1 1599 146 146 PHE HB2 H 2.825 0.02 2 1600 146 146 PHE HB3 H 2.863 0.02 2 1601 146 146 PHE HD1 H 6.396 0.02 3 1602 146 146 PHE HD2 H 6.398 0.02 3 1603 146 146 PHE HE1 H 7.063 0.02 1 1604 146 146 PHE HE2 H 7.063 0.02 1 1605 146 146 PHE HZ H 7.55 0.02 1 1606 146 146 PHE C C 177.317 0.3 1 1607 146 146 PHE CA C 61.114 0.3 1 1608 146 146 PHE CB C 39.436 0.3 1 1609 146 146 PHE CD1 C 131.686 0.3 1 1610 146 146 PHE CD2 C 131.686 0.3 1 1611 146 146 PHE CE1 C 130.927 0.3 1 1612 146 146 PHE CE2 C 130.927 0.3 1 1613 146 146 PHE CZ C 128.834 0.3 1 1614 146 146 PHE N N 118.344 0.3 1 1615 147 147 ALA H H 9.387 0.02 1 1616 147 147 ALA HA H 3.571 0.02 1 1617 147 147 ALA HB H 1.358 0.02 1 1618 147 147 ALA C C 179.272 0.3 1 1619 147 147 ALA CA C 55.089 0.3 1 1620 147 147 ALA CB C 17.833 0.3 1 1621 147 147 ALA N N 120.779 0.3 1 1622 148 148 THR H H 8.624 0.02 1 1623 148 148 THR HA H 4.329 0.02 1 1624 148 148 THR HB H 3.487 0.02 1 1625 148 148 THR HG2 H 1.211 0.02 1 1626 148 148 THR C C 177.251 0.3 1 1627 148 148 THR CA C 68.386 0.3 1 1628 148 148 THR CB C 68.087 0.3 1 1629 148 148 THR CG2 C 21.948 0.3 1 1630 148 148 THR N N 117.837 0.3 1 1631 149 149 VAL H H 7.874 0.02 1 1632 149 149 VAL HA H 3.79 0.02 1 1633 149 149 VAL HB H 2.438 0.02 1 1634 149 149 VAL HG1 H 1.341 0.02 1 1635 149 149 VAL HG2 H 1.215 0.02 1 1636 149 149 VAL C C 179.065 0.3 1 1637 149 149 VAL CA C 67.988 0.3 1 1638 149 149 VAL CB C 31.749 0.3 1 1639 149 149 VAL CG1 C 23.215 0.3 1 1640 149 149 VAL CG2 C 23.86 0.3 1 1641 149 149 VAL N N 122.694 0.3 1 1642 150 150 LEU H H 8.504 0.02 1 1643 150 150 LEU HA H 4.214 0.02 1 1644 150 150 LEU HB2 H 1.608 0.02 2 1645 150 150 LEU HB3 H 1.636 0.02 2 1646 150 150 LEU HG H 1.515 0.02 1 1647 150 150 LEU HD1 H 0.516 0.02 1 1648 150 150 LEU HD2 H 0.667 0.02 1 1649 150 150 LEU C C 179.253 0.3 1 1650 150 150 LEU CA C 59.405 0.3 1 1651 150 150 LEU CB C 42.136 0.3 1 1652 150 150 LEU CG C 27.274 0.3 1 1653 150 150 LEU CD1 C 24.924 0.3 1 1654 150 150 LEU CD2 C 25.754 0.3 1 1655 150 150 LEU N N 120.696 0.3 1 1656 151 151 ASN H H 9.342 0.02 1 1657 151 151 ASN HA H 4.551 0.02 1 1658 151 151 ASN HB2 H 3.016 0.02 2 1659 151 151 ASN HB3 H 3.439 0.02 2 1660 151 151 ASN HD21 H 7.685 0.02 1 1661 151 151 ASN HD22 H 6.978 0.02 1 1662 151 151 ASN C C 180.409 0.3 1 1663 151 151 ASN CA C 56.511 0.3 1 1664 151 151 ASN CB C 40.682 0.3 1 1665 151 151 ASN N N 118.501 0.3 1 1666 151 151 ASN ND2 N 113.012 0.3 1 1667 152 152 TYR H H 9.416 0.02 1 1668 152 152 TYR HA H 4.634 0.02 1 1669 152 152 TYR HB2 H 3.309 0.02 2 1670 152 152 TYR HB3 H 3.714 0.02 2 1671 152 152 TYR HD1 H 6.989 0.02 3 1672 152 152 TYR HD2 H 6.989 0.02 3 1673 152 152 TYR C C 176.716 0.3 1 1674 152 152 TYR CA C 63.466 0.3 1 1675 152 152 TYR CB C 37.907 0.3 1 1676 152 152 TYR CD1 C 133.373 0.3 1 1677 152 152 TYR CD2 C 133.373 0.3 1 1678 152 152 TYR N N 124.936 0.3 1 1679 153 153 TYR H H 8.821 0.02 1 1680 153 153 TYR HA H 4.574 0.02 1 1681 153 153 TYR HB2 H 3.819 0.02 2 1682 153 153 TYR HB3 H 3.186 0.02 2 1683 153 153 TYR HD1 H 6.986 0.02 1 1684 153 153 TYR HD2 H 6.986 0.02 1 1685 153 153 TYR HE1 H 6.813 0.02 1 1686 153 153 TYR HE2 H 6.813 0.02 1 1687 153 153 TYR C C 179.075 0.3 1 1688 153 153 TYR CA C 64.006 0.3 1 1689 153 153 TYR CB C 38.986 0.3 1 1690 153 153 TYR CD1 C 133.342 0.3 1 1691 153 153 TYR CD2 C 132.021 0.3 1 1692 153 153 TYR CE1 C 118.281 0.3 1 1693 153 153 TYR CE2 C 118.281 0.3 1 1694 153 153 TYR N N 120.438 0.3 1 1695 154 154 VAL H H 8.796 0.02 1 1696 154 154 VAL HA H 3.835 0.02 1 1697 154 154 VAL HB H 2.452 0.02 1 1698 154 154 VAL HG1 H 1.366 0.02 1 1699 154 154 VAL HG2 H 1.447 0.02 1 1700 154 154 VAL C C 179.695 0.3 1 1701 154 154 VAL CA C 67.307 0.3 1 1702 154 154 VAL CB C 32.699 0.3 1 1703 154 154 VAL CG1 C 23.396 0.3 1 1704 154 154 VAL CG2 C 23.481 0.3 1 1705 154 154 VAL N N 116.506 0.3 1 1706 155 155 TRP H H 8.676 0.02 1 1707 155 155 TRP HA H 4.55 0.02 1 1708 155 155 TRP HB2 H 3.857 0.02 2 1709 155 155 TRP HB3 H 3.476 0.02 2 1710 155 155 TRP HD1 H 7.221 0.02 1 1711 155 155 TRP HE1 H 10.873 0.02 1 1712 155 155 TRP HZ2 H 7.534 0.02 1 1713 155 155 TRP C C 178.549 0.3 1 1714 155 155 TRP CA C 61.306 0.3 1 1715 155 155 TRP CB C 28.335 0.3 1 1716 155 155 TRP CD1 C 126.446 0.3 1 1717 155 155 TRP CZ2 C 113.707 0.3 1 1718 155 155 TRP N N 122.156 0.3 1 1719 155 155 TRP NE1 N 110.657 0.3 1 1720 156 156 ARG H H 9.071 0.02 1 1721 156 156 ARG HA H 3.016 0.02 1 1722 156 156 ARG HB2 H 1.335 0.02 2 1723 156 156 ARG HB3 H 1.647 0.02 2 1724 156 156 ARG HG2 H 1.525 0.02 2 1725 156 156 ARG HG3 H 1.301 0.02 2 1726 156 156 ARG HD2 H 3.139 0.02 2 1727 156 156 ARG HD3 H 2.837 0.02 2 1728 156 156 ARG C C 179.817 0.3 1 1729 156 156 ARG CA C 59.373 0.3 1 1730 156 156 ARG CB C 30.535 0.3 1 1731 156 156 ARG CG C 25.901 0.3 1 1732 156 156 ARG CD C 43.565 0.3 1 1733 156 156 ARG N N 120.801 0.3 1 1734 157 157 ASP H H 8.379 0.02 1 1735 157 157 ASP HA H 4.623 0.02 1 1736 157 157 ASP HB2 H 2.579 0.02 2 1737 157 157 ASP HB3 H 2.768 0.02 2 1738 157 157 ASP C C 177.609 0.3 1 1739 157 157 ASP CA C 56.404 0.3 1 1740 157 157 ASP CB C 41.473 0.3 1 1741 157 157 ASP N N 114.951 0.3 1 1742 158 158 ASN H H 7.374 0.02 1 1743 158 158 ASN HA H 5.153 0.02 1 1744 158 158 ASN HB2 H 2.756 0.02 2 1745 158 158 ASN HB3 H 2.803 0.02 2 1746 158 158 ASN HD21 H 7.679 0.02 1 1747 158 158 ASN HD22 H 6.925 0.02 1 1748 158 158 ASN C C 175.203 0.3 1 1749 158 158 ASN CA C 53.885 0.3 1 1750 158 158 ASN CB C 41.699 0.3 1 1751 158 158 ASN N N 114.828 0.3 1 1752 158 158 ASN ND2 N 112.885 0.3 1 1753 159 159 SER H H 7.788 0.02 1 1754 159 159 SER HA H 4.541 0.02 1 1755 159 159 SER HB2 H 3.831 0.02 2 1756 159 159 SER HB3 H 3.864 0.02 2 1757 159 159 SER C C 175.785 0.3 1 1758 159 159 SER CA C 59.975 0.3 1 1759 159 159 SER CB C 64.295 0.3 1 1760 159 159 SER N N 115.766 0.3 1 1761 160 160 GLY H H 8.559 0.02 1 1762 160 160 GLY HA2 H 3.986 0.02 2 1763 160 160 GLY HA3 H 3.824 0.02 2 1764 160 160 GLY C C 175.193 0.3 1 1765 160 160 GLY CA C 45.747 0.3 1 1766 160 160 GLY N N 111.058 0.3 1 1767 161 161 ARG H H 8.089 0.02 1 1768 161 161 ARG HA H 4.43 0.02 1 1769 161 161 ARG HB2 H 1.947 0.02 2 1770 161 161 ARG HB3 H 1.816 0.02 2 1771 161 161 ARG HG2 H 1.686 0.02 2 1772 161 161 ARG HG3 H 1.708 0.02 2 1773 161 161 ARG HD2 H 3.263 0.02 2 1774 161 161 ARG HD3 H 3.244 0.02 2 1775 161 161 ARG C C 175.137 0.3 1 1776 161 161 ARG CA C 56.627 0.3 1 1777 161 161 ARG CB C 31.06 0.3 1 1778 161 161 ARG CG C 27.49 0.3 1 1779 161 161 ARG CD C 43.661 0.3 1 1780 161 161 ARG N N 120.95 0.3 1 1781 162 162 ARG H H 8.078 0.02 1 1782 162 162 ARG HA H 4.418 0.02 1 1783 162 162 ARG HB2 H 1.83 0.02 2 1784 162 162 ARG HB3 H 1.943 0.02 2 1785 162 162 ARG HG2 H 1.66 0.02 2 1786 162 162 ARG HG3 H 1.695 0.02 2 1787 162 162 ARG HD2 H 3.264 0.02 2 1788 162 162 ARG HD3 H 3.254 0.02 2 1789 162 162 ARG C C 176.293 0.3 1 1790 162 162 ARG CA C 56.636 0.3 1 1791 162 162 ARG CB C 30.986 0.3 1 1792 162 162 ARG CG C 27.541 0.3 1 1793 162 162 ARG CD C 43.612 0.3 1 1794 162 162 ARG N N 120.869 0.3 1 1795 163 163 GLY H H 8.483 0.02 1 1796 163 163 GLY HA2 H 4.074 0.02 2 1797 163 163 GLY HA3 H 4.087 0.02 2 1798 163 163 GLY C C 176.65 0.3 1 1799 163 163 GLY CA C 45.803 0.3 1 1800 163 163 GLY N N 110.347 0.3 1 1801 164 164 GLY H H 8.378 0.02 1 1802 164 164 GLY HA2 H 4.105 0.02 2 1803 164 164 GLY HA3 H 4.093 0.02 2 1804 164 164 GLY C C 175.062 0.3 1 1805 164 164 GLY CA C 45.702 0.3 1 1806 164 164 GLY N N 109.137 0.3 1 1807 165 165 SER H H 8.301 0.02 1 1808 165 165 SER HA H 4.469 0.02 1 1809 165 165 SER HB2 H 3.952 0.02 2 1810 165 165 SER HB3 H 4.005 0.02 2 1811 165 165 SER C C 175.344 0.3 1 1812 165 165 SER CA C 58.845 0.3 1 1813 165 165 SER CB C 64.443 0.3 1 1814 165 165 SER N N 115.865 0.3 1 1815 166 166 ARG H H 8.473 0.02 1 1816 166 166 ARG HA H 4.46 0.02 1 1817 166 166 ARG HB2 H 1.879 0.02 2 1818 166 166 ARG HB3 H 1.988 0.02 2 1819 166 166 ARG HG2 H 1.72 0.02 2 1820 166 166 ARG HG3 H 1.738 0.02 2 1821 166 166 ARG HD2 H 3.296 0.02 2 1822 166 166 ARG HD3 H 3.309 0.02 2 1823 166 166 ARG C C 176.876 0.3 1 1824 166 166 ARG CA C 56.65 0.3 1 1825 166 166 ARG CB C 31.12 0.3 1 1826 166 166 ARG CG C 27.629 0.3 1 1827 166 166 ARG CD C 43.66 0.3 1 1828 166 166 ARG N N 123.093 0.3 1 1829 167 167 LEU H H 8.323 0.02 1 1830 167 167 LEU HA H 4.432 0.02 1 1831 167 167 LEU HB2 H 1.713 0.02 2 1832 167 167 LEU HB3 H 1.739 0.02 2 1833 167 167 LEU HG H 1.725 0.02 1 1834 167 167 LEU HD1 H 0.98 0.02 1 1835 167 167 LEU HD2 H 1.032 0.02 1 1836 167 167 LEU C C 177.533 0.3 1 1837 167 167 LEU CA C 55.7 0.3 1 1838 167 167 LEU CB C 42.78 0.3 1 1839 167 167 LEU CG C 27.566 0.3 1 1840 167 167 LEU CD1 C 23.925 0.3 1 1841 167 167 LEU CD2 C 25.445 0.3 1 1842 167 167 LEU N N 123.312 0.3 1 1843 168 168 ALA H H 8.221 0.02 1 1844 168 168 ALA HA H 4.459 0.02 1 1845 168 168 ALA HB H 1.482 0.02 1 1846 168 168 ALA C C 177.111 0.3 1 1847 168 168 ALA CA C 52.638 0.3 1 1848 168 168 ALA CB C 19.727 0.3 1 1849 168 168 ALA N N 124.906 0.3 1 1850 169 169 GLU H H 7.911 0.02 1 1851 169 169 GLU HA H 4.219 0.02 1 1852 169 169 GLU HB2 H 1.994 0.02 2 1853 169 169 GLU HB3 H 2.151 0.02 2 1854 169 169 GLU HG2 H 2.293 0.02 2 1855 169 169 GLU HG3 H 2.308 0.02 2 1856 169 169 GLU CA C 58.476 0.3 1 1857 169 169 GLU CB C 31.79 0.3 1 1858 169 169 GLU CG C 37.15 0.3 1 1859 169 169 GLU N N 125.764 0.3 1 stop_ save_