data_26060 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structures of AF9 yeats domain in complex with histone H3 crotonylation at K18 ; _BMRB_accession_number 26060 _BMRB_flat_file_name bmr26060.str _Entry_type original _Submission_date 2016-05-19 _Accession_date 2016-05-19 _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 Zeng Lei . . 2 ZHOU MING-MING . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 863 "13C chemical shifts" 665 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-12 update BMRB 'update entry citation' 2016-09-01 original author 'original release' stop_ _Original_release_date 2016-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insights into Histone Crotonyl-Lysine Recognition by the AF9 YEATS Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27545619 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Qiang . . 2 Zeng Lei . . 3 Zhao Chengcheng . . 4 Ju Ying . . 5 Konuma Tsuyoshi . . 6 ZHOU MING-MING . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1606 _Page_last 1612 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AF9 yeats domain in complex with histone H3 crotonylation at K18' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 16611.314 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; GSHMASSCAVQVKLELGHRA QVRKKPTVEGFTHDWMVFVR GPEHSNIQHFVEKVVFHLHE SFPRPKRVCKDPPYKVEESG YAGFILPIEVYFKNKEEPRK VRFDYDLFLHLEGHPPVNHL RCEKLTFNNPTEDFRRKLLK A ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 ALA 6 6 SER 7 7 SER 8 8 CYS 9 9 ALA 10 10 VAL 11 11 GLN 12 12 VAL 13 13 LYS 14 14 LEU 15 15 GLU 16 16 LEU 17 17 GLY 18 18 HIS 19 19 ARG 20 20 ALA 21 21 GLN 22 22 VAL 23 23 ARG 24 24 LYS 25 25 LYS 26 26 PRO 27 27 THR 28 28 VAL 29 29 GLU 30 30 GLY 31 31 PHE 32 32 THR 33 33 HIS 34 34 ASP 35 35 TRP 36 36 MET 37 37 VAL 38 38 PHE 39 39 VAL 40 40 ARG 41 41 GLY 42 42 PRO 43 43 GLU 44 44 HIS 45 45 SER 46 46 ASN 47 47 ILE 48 48 GLN 49 49 HIS 50 50 PHE 51 51 VAL 52 52 GLU 53 53 LYS 54 54 VAL 55 55 VAL 56 56 PHE 57 57 HIS 58 58 LEU 59 59 HIS 60 60 GLU 61 61 SER 62 62 PHE 63 63 PRO 64 64 ARG 65 65 PRO 66 66 LYS 67 67 ARG 68 68 VAL 69 69 CYS 70 70 LYS 71 71 ASP 72 72 PRO 73 73 PRO 74 74 TYR 75 75 LYS 76 76 VAL 77 77 GLU 78 78 GLU 79 79 SER 80 80 GLY 81 81 TYR 82 82 ALA 83 83 GLY 84 84 PHE 85 85 ILE 86 86 LEU 87 87 PRO 88 88 ILE 89 89 GLU 90 90 VAL 91 91 TYR 92 92 PHE 93 93 LYS 94 94 ASN 95 95 LYS 96 96 GLU 97 97 GLU 98 98 PRO 99 99 ARG 100 100 LYS 101 101 VAL 102 102 ARG 103 103 PHE 104 104 ASP 105 105 TYR 106 106 ASP 107 107 LEU 108 108 PHE 109 109 LEU 110 110 HIS 111 111 LEU 112 112 GLU 113 113 GLY 114 114 HIS 115 115 PRO 116 116 PRO 117 117 VAL 118 118 ASN 119 119 HIS 120 120 LEU 121 121 ARG 122 122 CYS 123 123 GLU 124 124 LYS 125 125 LEU 126 126 THR 127 127 PHE 128 128 ASN 129 129 ASN 130 130 PRO 131 131 THR 132 132 GLU 133 133 ASP 134 134 PHE 135 135 ARG 136 136 ARG 137 137 LYS 138 138 LEU 139 139 LEU 140 140 LYS 141 141 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1181.408 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence ; GGKAPRXQLATKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLY 3 3 LYS 4 4 ALA 5 5 PRO 6 6 ARG 7 7 KCR 8 8 GLN 9 9 LEU 10 10 ALA 11 11 THR 12 12 LYS 13 13 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_KCR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-6-crotonyl-L-lysine _BMRB_code KCR _PDB_code KCR _Standard_residue_derivative . _Molecular_mass 214.262 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? CH CH C . 0 . ? OH OH O . 0 . ? CX CX C . 0 . ? CY CY C . 0 . ? CH3 CH3 C . 0 . ? C C C . 0 . ? O O O . 0 . ? O1 O1 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 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 SING CH3 CY ? ? DOUB CY CX ? ? SING CX CH ? ? DOUB OH CH ? ? SING CH NZ ? ? SING NZ CE ? ? SING CE CD ? ? SING CG CD ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA C ? ? DOUB O C ? ? SING C O1 ? ? SING N H1 ? ? SING N H2 ? ? SING CA H4 ? ? SING CB H5 ? ? SING CB H6 ? ? SING CG H7 ? ? SING CG H8 ? ? SING CD H9 ? ? SING CD H10 ? ? SING CE H11 ? ? SING CE H12 ? ? SING NZ H13 ? ? SING CX H14 ? ? SING CY H15 ? ? SING CH3 H16 ? ? SING CH3 H17 ? ? SING CH3 H18 ? ? SING O1 H19 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens $entity_2 human 9606 Eukaryota Metazoa Homo sapiens 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' . . . 'RIL strain cells' BL21(DE3) $entity_2 '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 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 2 mM 'natural abundance' DTT 2 mM '[U-100% 2H]' H20 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity_1 0.5 mM 13C/15N-labelled $entity_2 0.25 mM 13C/15N-labelled stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 2 mM 'natural abundance' DTT 2 mM '[U-100% 2H]' D2O 100 % 'natural abundance' $entity_1 0.5 mM 13C/15N-labelled $entity_2 0.25 mM 13C/15N-labelled stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift calculation' processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version '5.04 C-version' loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 'talosn, talosplus' loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryo-probe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details cryo-probe save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryo-probe save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details cryo-probe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_filtered_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_filtered_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 500 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 'methyl carbon' ppm 40 internal direct . . . 1 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 nitrogen ppm 118.5 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 4 4 MET C C 175.8000 0.4 1 2 4 4 MET CA C 55.3500 0.4 1 3 4 4 MET CB C 32.8800 0.4 1 4 5 5 ALA H H 8.3200 0.04 1 5 5 5 ALA HA H 4.3500 0.04 1 6 5 5 ALA HB H 1.4000 0.04 1 7 5 5 ALA CA C 52.4300 0.4 1 8 5 5 ALA CB C 19.3700 0.4 1 9 5 5 ALA N N 125.2300 0.4 1 10 6 6 SER HA H 4.4900 0.04 1 11 6 6 SER HB2 H 3.8600 0.04 2 12 6 6 SER HB3 H 3.9400 0.04 2 13 6 6 SER CA C 58.2000 0.4 1 14 6 6 SER CB C 63.7000 0.4 1 15 7 7 SER HA H 4.5300 0.04 1 16 7 7 SER HB2 H 3.8800 0.04 2 17 7 7 SER HB3 H 3.9500 0.04 2 18 7 7 SER CA C 58.2000 0.4 1 19 7 7 SER CB C 63.7000 0.4 1 20 8 8 CYS HA H 4.6100 0.04 1 21 8 8 CYS HB3 H 2.9800 0.04 2 22 8 8 CYS C C 173.5000 0.4 1 23 8 8 CYS CA C 58.3400 0.4 1 24 8 8 CYS CB C 28.4900 0.4 1 25 9 9 ALA H H 7.9600 0.04 1 26 9 9 ALA HA H 4.7900 0.04 1 27 9 9 ALA HB H 1.2860 0.04 1 28 9 9 ALA C C 177.4000 0.4 1 29 9 9 ALA CA C 52.0700 0.4 1 30 9 9 ALA CB C 20.6290 0.4 1 31 9 9 ALA N N 124.7000 0.4 1 32 10 10 VAL H H 8.4240 0.04 1 33 10 10 VAL HA H 4.2900 0.04 1 34 10 10 VAL HB H 1.7600 0.04 1 35 10 10 VAL HG1 H 0.7700 0.04 2 36 10 10 VAL HG2 H 0.8300 0.04 2 37 10 10 VAL C C 173.9000 0.4 1 38 10 10 VAL CA C 61.5500 0.4 1 39 10 10 VAL CB C 34.9000 0.4 1 40 10 10 VAL CG1 C 22.1000 0.4 1 41 10 10 VAL CG2 C 21.8000 0.4 1 42 10 10 VAL N N 120.1240 0.4 1 43 11 11 GLN H H 8.6360 0.04 1 44 11 11 GLN HA H 5.5600 0.04 1 45 11 11 GLN HB3 H 1.8700 0.04 2 46 11 11 GLN HG2 H 2.1600 0.04 2 47 11 11 GLN HG3 H 2.2100 0.04 2 48 11 11 GLN HE21 H 7.4100 0.04 2 49 11 11 GLN HE22 H 6.8800 0.04 2 50 11 11 GLN C C 175.4000 0.4 1 51 11 11 GLN CA C 54.1230 0.4 1 52 11 11 GLN CB C 32.0290 0.4 1 53 11 11 GLN CG C 34.4800 0.4 1 54 11 11 GLN N N 125.8180 0.4 1 55 11 11 GLN NE2 N 112.0900 0.4 1 56 12 12 VAL H H 8.8270 0.04 1 57 12 12 VAL HA H 4.6300 0.04 1 58 12 12 VAL HB H 2.1000 0.04 1 59 12 12 VAL HG1 H 0.6900 0.04 2 60 12 12 VAL HG2 H 0.6500 0.04 2 61 12 12 VAL C C 173.8000 0.4 1 62 12 12 VAL CA C 59.8000 0.4 1 63 12 12 VAL CB C 35.7110 0.4 1 64 12 12 VAL CG1 C 21.9000 0.4 1 65 12 12 VAL CG2 C 20.1000 0.4 1 66 12 12 VAL N N 119.1060 0.4 1 67 13 13 LYS H H 8.2340 0.04 1 68 13 13 LYS HA H 5.2000 0.04 1 69 13 13 LYS HB2 H 1.6400 0.04 2 70 13 13 LYS HB3 H 1.8200 0.04 2 71 13 13 LYS HG2 H 1.2600 0.04 2 72 13 13 LYS HG3 H 1.4700 0.04 2 73 13 13 LYS HD3 H 1.6700 0.04 2 74 13 13 LYS HE3 H 2.9100 0.04 2 75 13 13 LYS C C 175.0300 0.4 1 76 13 13 LYS CA C 55.4300 0.4 1 77 13 13 LYS CB C 35.9200 0.4 1 78 13 13 LYS CG C 25.8500 0.4 1 79 13 13 LYS CD C 29.2500 0.4 1 80 13 13 LYS CE C 41.7700 0.4 1 81 13 13 LYS N N 121.7000 0.4 1 82 14 14 LEU H H 8.8400 0.04 1 83 14 14 LEU HA H 4.9500 0.04 1 84 14 14 LEU HB2 H 1.3700 0.04 2 85 14 14 LEU HB3 H 1.5100 0.04 2 86 14 14 LEU HG H 1.7300 0.04 1 87 14 14 LEU HD1 H 0.9900 0.04 2 88 14 14 LEU HD2 H 1.0200 0.04 2 89 14 14 LEU C C 175.1100 0.4 1 90 14 14 LEU CA C 53.3570 0.4 1 91 14 14 LEU CB C 46.9210 0.4 1 92 14 14 LEU CG C 27.1600 0.4 1 93 14 14 LEU CD1 C 26.3800 0.4 1 94 14 14 LEU CD2 C 24.2800 0.4 1 95 14 14 LEU N N 119.1000 0.4 1 96 15 15 GLU H H 9.1810 0.04 1 97 15 15 GLU HA H 4.9900 0.04 1 98 15 15 GLU HB3 H 1.8500 0.04 2 99 15 15 GLU HG2 H 2.0900 0.04 2 100 15 15 GLU HG3 H 2.2300 0.04 2 101 15 15 GLU C C 173.8000 0.4 1 102 15 15 GLU CA C 55.4280 0.4 1 103 15 15 GLU CB C 31.8260 0.4 1 104 15 15 GLU CG C 36.9600 0.4 1 105 15 15 GLU N N 120.9780 0.4 1 106 16 16 LEU H H 8.8910 0.04 1 107 16 16 LEU HA H 5.1100 0.04 1 108 16 16 LEU HB2 H 1.3500 0.04 2 109 16 16 LEU HB3 H 1.4600 0.04 2 110 16 16 LEU HG H 1.5200 0.04 1 111 16 16 LEU HD1 H 0.4900 0.04 2 112 16 16 LEU HD2 H 0.3300 0.04 2 113 16 16 LEU C C 174.7000 0.4 1 114 16 16 LEU CA C 53.0760 0.4 1 115 16 16 LEU CB C 44.8920 0.4 1 116 16 16 LEU CG C 28.7000 0.4 1 117 16 16 LEU CD1 C 26.3700 0.4 1 118 16 16 LEU CD2 C 25.3300 0.4 1 119 16 16 LEU N N 124.4380 0.4 1 120 17 17 GLY H H 7.2270 0.04 1 121 17 17 GLY HA2 H 3.6800 0.04 2 122 17 17 GLY HA3 H 4.5400 0.04 2 123 17 17 GLY C C 170.3500 0.4 1 124 17 17 GLY CA C 46.9840 0.4 1 125 17 17 GLY N N 108.0670 0.4 1 126 18 18 HIS H H 8.1500 0.04 1 127 18 18 HIS HA H 5.6200 0.04 1 128 18 18 HIS HB2 H 2.8800 0.04 2 129 18 18 HIS HB3 H 3.3200 0.04 2 130 18 18 HIS HD2 H 6.0700 0.04 1 131 18 18 HIS HE1 H 6.3500 0.04 1 132 18 18 HIS C C 172.4000 0.4 1 133 18 18 HIS CA C 54.9400 0.4 1 134 18 18 HIS CB C 34.1600 0.4 1 135 18 18 HIS CD2 C 117.1400 0.4 1 136 18 18 HIS CE1 C 137.1000 0.4 1 137 18 18 HIS N N 111.2000 0.4 1 138 19 19 ARG H H 9.0100 0.04 1 139 19 19 ARG HA H 5.1000 0.04 1 140 19 19 ARG HB2 H 1.7800 0.04 2 141 19 19 ARG HB3 H 2.0000 0.04 2 142 19 19 ARG HG3 H 1.8100 0.04 2 143 19 19 ARG HD3 H 3.2100 0.04 2 144 19 19 ARG C C 175.8000 0.4 1 145 19 19 ARG CA C 53.5000 0.4 1 146 19 19 ARG CB C 34.6500 0.4 1 147 19 19 ARG CG C 27.9400 0.4 1 148 19 19 ARG CD C 43.6400 0.4 1 149 19 19 ARG N N 117.8000 0.4 1 150 20 20 ALA H H 8.0700 0.04 1 151 20 20 ALA HA H 5.5300 0.04 1 152 20 20 ALA HB H 1.4400 0.04 1 153 20 20 ALA C C 175.8000 0.4 1 154 20 20 ALA CA C 52.1900 0.4 1 155 20 20 ALA CB C 23.7500 0.4 1 156 20 20 ALA N N 120.3900 0.4 1 157 21 21 GLN H H 9.2400 0.04 1 158 21 21 GLN HA H 5.2300 0.04 1 159 21 21 GLN HB3 H 2.1400 0.04 2 160 21 21 GLN HG2 H 2.3500 0.04 2 161 21 21 GLN HG3 H 2.5200 0.04 2 162 21 21 GLN HE21 H 7.7200 0.04 2 163 21 21 GLN HE22 H 6.8500 0.04 2 164 21 21 GLN CA C 54.3300 0.4 1 165 21 21 GLN CB C 32.9000 0.4 1 166 21 21 GLN CG C 33.4400 0.4 1 167 21 21 GLN N N 121.7900 0.4 1 168 21 21 GLN NE2 N 111.8800 0.4 1 169 22 22 VAL HA H 3.6300 0.04 1 170 22 22 VAL HB H 1.8900 0.04 1 171 22 22 VAL HG1 H 0.6900 0.04 2 172 22 22 VAL HG2 H 0.8900 0.04 2 173 22 22 VAL C C 176.5000 0.4 1 174 22 22 VAL CA C 63.0300 0.4 1 175 22 22 VAL CB C 31.6000 0.4 1 176 22 22 VAL CG1 C 21.9300 0.4 1 177 22 22 VAL CG2 C 21.1000 0.4 1 178 23 23 ARG H H 8.7200 0.04 1 179 23 23 ARG HA H 4.1300 0.04 1 180 23 23 ARG HB2 H 1.1900 0.04 2 181 23 23 ARG HB3 H 2.0300 0.04 2 182 23 23 ARG HG2 H 1.2000 0.04 2 183 23 23 ARG HG3 H 1.7400 0.04 2 184 23 23 ARG HD2 H 3.0400 0.04 2 185 23 23 ARG HD3 H 3.4900 0.04 2 186 23 23 ARG CA C 56.6000 0.4 1 187 23 23 ARG CB C 32.1500 0.4 1 188 23 23 ARG CG C 29.3400 0.4 1 189 23 23 ARG CD C 43.5500 0.4 1 190 23 23 ARG N N 127.8400 0.4 1 191 24 24 LYS HA H 4.0400 0.04 1 192 24 24 LYS HB3 H 1.8600 0.04 2 193 24 24 LYS HG2 H 1.5100 0.04 2 194 24 24 LYS HG3 H 1.5900 0.04 2 195 24 24 LYS HD3 H 1.7300 0.04 2 196 24 24 LYS HE3 H 3.0300 0.04 2 197 24 24 LYS C C 176.9600 0.4 1 198 24 24 LYS CA C 58.8000 0.4 1 199 24 24 LYS CB C 32.0600 0.4 1 200 24 24 LYS CG C 25.0700 0.4 1 201 24 24 LYS CD C 28.6500 0.4 1 202 24 24 LYS CE C 41.8500 0.4 1 203 25 25 LYS H H 7.7200 0.04 1 204 25 25 LYS HA H 4.8300 0.04 1 205 25 25 LYS HB2 H 1.6800 0.04 2 206 25 25 LYS HB3 H 1.7800 0.04 2 207 25 25 LYS HG3 H 1.4500 0.04 2 208 25 25 LYS HD3 H 1.6900 0.04 2 209 25 25 LYS HE3 H 3.0100 0.04 2 210 25 25 LYS CA C 52.9600 0.4 1 211 25 25 LYS CB C 35.0800 0.4 1 212 25 25 LYS CG C 24.3700 0.4 1 213 25 25 LYS CD C 29.4400 0.4 1 214 25 25 LYS CE C 41.8800 0.4 1 215 25 25 LYS N N 115.8700 0.4 1 216 26 26 PRO HA H 4.8300 0.04 1 217 26 26 PRO HB2 H 1.8900 0.04 2 218 26 26 PRO HB3 H 2.0500 0.04 2 219 26 26 PRO HG3 H 2.0500 0.04 2 220 26 26 PRO HD2 H 3.6600 0.04 2 221 26 26 PRO HD3 H 3.8100 0.04 2 222 26 26 PRO C C 177.4000 0.4 1 223 26 26 PRO CA C 62.6500 0.4 1 224 26 26 PRO CB C 32.3900 0.4 1 225 26 26 PRO CG C 27.3200 0.4 1 226 26 26 PRO CD C 51.2300 0.4 1 227 27 27 THR H H 8.3800 0.04 1 228 27 27 THR HA H 4.5300 0.04 1 229 27 27 THR HB H 4.9000 0.04 1 230 27 27 THR HG1 H 5.5700 0.04 1 231 27 27 THR HG2 H 1.5100 0.04 1 232 27 27 THR C C 177.3000 0.4 1 233 27 27 THR CA C 61.3000 0.4 1 234 27 27 THR CB C 71.4600 0.4 1 235 27 27 THR CG2 C 21.4000 0.4 1 236 27 27 THR N N 111.2700 0.4 1 237 28 28 VAL H H 8.9100 0.04 1 238 28 28 VAL HA H 3.8830 0.04 1 239 28 28 VAL HB H 2.1060 0.04 1 240 28 28 VAL HG1 H 0.9700 0.04 2 241 28 28 VAL HG2 H 0.9500 0.04 2 242 28 28 VAL C C 177.0300 0.4 1 243 28 28 VAL CA C 65.2000 0.4 1 244 28 28 VAL CB C 31.4000 0.4 1 245 28 28 VAL CG1 C 20.6000 0.4 1 246 28 28 VAL CG2 C 20.2000 0.4 1 247 28 28 VAL N N 121.1700 0.4 1 248 29 29 GLU H H 7.9900 0.04 1 249 29 29 GLU HA H 3.9200 0.04 1 250 29 29 GLU HB2 H 0.2300 0.04 2 251 29 29 GLU HB3 H 1.4400 0.04 2 252 29 29 GLU HG2 H 1.9200 0.04 2 253 29 29 GLU HG3 H 2.0600 0.04 2 254 29 29 GLU C C 176.2000 0.4 1 255 29 29 GLU CA C 57.2500 0.4 1 256 29 29 GLU CB C 28.1700 0.4 1 257 29 29 GLU CG C 35.8000 0.4 1 258 29 29 GLU N N 116.8000 0.4 1 259 30 30 GLY H H 7.9500 0.04 1 260 30 30 GLY HA2 H 3.4900 0.04 2 261 30 30 GLY HA3 H 4.1600 0.04 2 262 30 30 GLY C C 174.9000 0.4 1 263 30 30 GLY CA C 44.4600 0.4 1 264 30 30 GLY N N 105.5000 0.4 1 265 31 31 PHE H H 7.5200 0.04 1 266 31 31 PHE HA H 4.7600 0.04 1 267 31 31 PHE HB2 H 3.2800 0.04 2 268 31 31 PHE HB3 H 3.4900 0.04 2 269 31 31 PHE HD1 H 7.0900 0.04 3 270 31 31 PHE HD2 H 7.0900 0.04 3 271 31 31 PHE HE1 H 7.3300 0.04 3 272 31 31 PHE HE2 H 7.3300 0.04 3 273 31 31 PHE C C 176.4000 0.4 1 274 31 31 PHE CA C 55.9000 0.4 1 275 31 31 PHE CB C 35.5000 0.4 1 276 31 31 PHE CD1 C 130.5500 0.4 2 277 31 31 PHE CD2 C 130.5500 0.4 2 278 31 31 PHE CE1 C 131.1600 0.4 2 279 31 31 PHE CE2 C 131.1600 0.4 2 280 31 31 PHE N N 119.3000 0.4 1 281 32 32 THR H H 7.7700 0.04 1 282 32 32 THR HA H 4.3300 0.04 1 283 32 32 THR HB H 4.5200 0.04 1 284 32 32 THR HG2 H 1.4500 0.04 1 285 32 32 THR C C 175.2000 0.4 1 286 32 32 THR CA C 62.7800 0.4 1 287 32 32 THR CB C 70.3500 0.4 1 288 32 32 THR CG2 C 21.7100 0.4 1 289 32 32 THR N N 112.3000 0.4 1 290 33 33 HIS H H 9.1100 0.04 1 291 33 33 HIS HA H 5.5000 0.04 1 292 33 33 HIS HB2 H 2.7800 0.04 2 293 33 33 HIS HB3 H 2.8100 0.04 2 294 33 33 HIS HD2 H 6.8400 0.04 1 295 33 33 HIS HE1 H 7.7800 0.04 1 296 33 33 HIS C C 173.8800 0.4 1 297 33 33 HIS CA C 56.7800 0.4 1 298 33 33 HIS CB C 35.6400 0.4 1 299 33 33 HIS CE1 C 138.6600 0.4 1 300 33 33 HIS N N 121.9000 0.4 1 301 34 34 ASP H H 8.8100 0.04 1 302 34 34 ASP HA H 5.4000 0.04 1 303 34 34 ASP HB2 H 2.5500 0.04 2 304 34 34 ASP HB3 H 2.9200 0.04 2 305 34 34 ASP C C 175.1000 0.4 1 306 34 34 ASP CA C 53.3100 0.4 1 307 34 34 ASP CB C 43.1000 0.4 1 308 34 34 ASP N N 120.3000 0.4 1 309 35 35 TRP H H 9.2500 0.04 1 310 35 35 TRP HA H 5.7300 0.04 1 311 35 35 TRP HB2 H 3.1000 0.04 2 312 35 35 TRP HB3 H 3.4200 0.04 2 313 35 35 TRP HD1 H 6.4500 0.04 1 314 35 35 TRP HE1 H 10.3300 0.04 1 315 35 35 TRP HE3 H 7.1300 0.04 1 316 35 35 TRP HZ2 H 7.1900 0.04 1 317 35 35 TRP HZ3 H 6.5300 0.04 1 318 35 35 TRP HH2 H 6.4900 0.04 1 319 35 35 TRP C C 174.9000 0.4 1 320 35 35 TRP CA C 54.9000 0.4 1 321 35 35 TRP CB C 35.0700 0.4 1 322 35 35 TRP CD1 C 127.1300 0.4 1 323 35 35 TRP CE3 C 121.4000 0.4 1 324 35 35 TRP CZ2 C 114.8800 0.4 1 325 35 35 TRP CZ3 C 120.8000 0.4 1 326 35 35 TRP CH2 C 122.4300 0.4 1 327 35 35 TRP N N 119.8000 0.4 1 328 35 35 TRP NE1 N 127.4400 0.4 1 329 36 36 MET H H 9.0800 0.04 1 330 36 36 MET HA H 5.7500 0.04 1 331 36 36 MET HB2 H 2.1400 0.04 2 332 36 36 MET HB3 H 2.2000 0.04 2 333 36 36 MET HG2 H 2.4500 0.04 2 334 36 36 MET HG3 H 2.7000 0.04 2 335 36 36 MET HE H 2.0300 0.04 1 336 36 36 MET C C 173.7000 0.4 1 337 36 36 MET CA C 54.8300 0.4 1 338 36 36 MET CB C 35.2200 0.4 1 339 36 36 MET CG C 31.6100 0.4 1 340 36 36 MET CE C 16.9000 0.4 1 341 36 36 MET N N 120.9800 0.4 1 342 37 37 VAL H H 9.0800 0.04 1 343 37 37 VAL HA H 5.3100 0.04 1 344 37 37 VAL HB H 1.6100 0.04 1 345 37 37 VAL HG1 H 0.5900 0.04 2 346 37 37 VAL HG2 H 0.7300 0.04 2 347 37 37 VAL C C 172.3000 0.4 1 348 37 37 VAL CA C 58.5400 0.4 1 349 37 37 VAL CB C 35.0700 0.4 1 350 37 37 VAL CG1 C 21.4000 0.4 1 351 37 37 VAL CG2 C 20.3200 0.4 1 352 37 37 VAL N N 126.2200 0.4 1 353 38 38 PHE H H 8.3200 0.04 1 354 38 38 PHE HA H 5.9700 0.04 1 355 38 38 PHE HB2 H 2.9500 0.04 2 356 38 38 PHE HB3 H 3.0900 0.04 2 357 38 38 PHE HD1 H 6.8000 0.04 3 358 38 38 PHE HD2 H 6.8000 0.04 3 359 38 38 PHE HE1 H 6.9000 0.04 3 360 38 38 PHE HE2 H 6.9000 0.04 3 361 38 38 PHE HZ H 7.1700 0.04 1 362 38 38 PHE C C 172.9600 0.4 1 363 38 38 PHE CA C 56.1300 0.4 1 364 38 38 PHE CB C 43.0000 0.4 1 365 38 38 PHE CD1 C 132.5000 0.4 2 366 38 38 PHE CD2 C 132.5000 0.4 2 367 38 38 PHE CE1 C 129.5000 0.4 2 368 38 38 PHE CE2 C 129.5000 0.4 2 369 38 38 PHE CZ C 129.8000 0.4 1 370 38 38 PHE N N 120.6400 0.4 1 371 39 39 VAL H H 8.5800 0.04 1 372 39 39 VAL HA H 5.0100 0.04 1 373 39 39 VAL HB H 1.9300 0.04 1 374 39 39 VAL HG1 H 0.9140 0.04 2 375 39 39 VAL HG2 H 0.8000 0.04 2 376 39 39 VAL C C 174.7000 0.4 1 377 39 39 VAL CA C 61.6400 0.4 1 378 39 39 VAL CB C 35.4000 0.4 1 379 39 39 VAL CG1 C 22.7400 0.4 1 380 39 39 VAL CG2 C 20.9000 0.4 1 381 39 39 VAL N N 116.5000 0.4 1 382 40 40 ARG H H 9.8800 0.04 1 383 40 40 ARG HA H 5.0800 0.04 1 384 40 40 ARG HB2 H 1.8800 0.04 2 385 40 40 ARG HB3 H 2.2300 0.04 2 386 40 40 ARG HG2 H 1.7200 0.04 2 387 40 40 ARG HG3 H 1.8100 0.04 2 388 40 40 ARG HD2 H 2.6900 0.04 2 389 40 40 ARG HD3 H 2.8600 0.04 2 390 40 40 ARG C C 173.8000 0.4 1 391 40 40 ARG CA C 54.9300 0.4 1 392 40 40 ARG CB C 33.5800 0.4 1 393 40 40 ARG CG C 26.0400 0.4 1 394 40 40 ARG CD C 43.3800 0.4 1 395 40 40 ARG N N 124.1000 0.4 1 396 41 41 GLY H H 8.9100 0.04 1 397 41 41 GLY HA2 H 3.8700 0.04 2 398 41 41 GLY HA3 H 4.7900 0.04 2 399 41 41 GLY CA C 43.9700 0.4 1 400 41 41 GLY N N 107.6400 0.4 1 401 42 42 PRO HA H 4.4900 0.04 1 402 42 42 PRO HB2 H 1.9600 0.04 2 403 42 42 PRO HB3 H 2.3300 0.04 2 404 42 42 PRO HG2 H 1.9500 0.04 2 405 42 42 PRO HG3 H 2.1000 0.04 2 406 42 42 PRO HD2 H 3.6300 0.04 2 407 42 42 PRO HD3 H 3.6800 0.04 2 408 42 42 PRO C C 177.3000 0.4 1 409 42 42 PRO CA C 62.4400 0.4 1 410 42 42 PRO CB C 32.1100 0.4 1 411 42 42 PRO CG C 28.0700 0.4 1 412 42 42 PRO CD C 50.1600 0.4 1 413 43 43 GLU H H 9.0600 0.04 1 414 43 43 GLU HA H 3.7900 0.04 1 415 43 43 GLU HB3 H 1.9300 0.04 2 416 43 43 GLU HG2 H 1.9600 0.04 2 417 43 43 GLU HG3 H 2.1000 0.04 2 418 43 43 GLU C C 176.1100 0.4 1 419 43 43 GLU CA C 57.8500 0.4 1 420 43 43 GLU CB C 27.8500 0.4 1 421 43 43 GLU CG C 36.0500 0.4 1 422 43 43 GLU N N 121.0500 0.4 1 423 44 44 HIS H H 8.4200 0.04 1 424 44 44 HIS HA H 4.3510 0.04 1 425 44 44 HIS HB2 H 3.3200 0.04 2 426 44 44 HIS HB3 H 3.3900 0.04 2 427 44 44 HIS HD2 H 6.9900 0.04 1 428 44 44 HIS C C 175.1700 0.4 1 429 44 44 HIS CA C 57.6500 0.4 1 430 44 44 HIS CB C 28.3700 0.4 1 431 44 44 HIS CD2 C 120.1900 0.4 1 432 44 44 HIS N N 114.1000 0.4 1 433 45 45 SER H H 7.8700 0.04 1 434 45 45 SER HA H 4.5600 0.04 1 435 45 45 SER HB2 H 3.9500 0.04 2 436 45 45 SER HB3 H 4.0100 0.04 2 437 45 45 SER C C 173.7000 0.4 1 438 45 45 SER CA C 58.7100 0.4 1 439 45 45 SER CB C 65.0400 0.4 1 440 45 45 SER N N 115.5400 0.4 1 441 46 46 ASN H H 9.4800 0.04 1 442 46 46 ASN HA H 5.1200 0.04 1 443 46 46 ASN HB2 H 2.8400 0.04 2 444 46 46 ASN HB3 H 2.9000 0.04 2 445 46 46 ASN HD21 H 7.6800 0.04 2 446 46 46 ASN HD22 H 7.0100 0.04 2 447 46 46 ASN C C 176.3000 0.4 1 448 46 46 ASN CA C 52.6900 0.4 1 449 46 46 ASN CB C 38.7300 0.4 1 450 46 46 ASN N N 123.9000 0.4 1 451 46 46 ASN ND2 N 113.2000 0.4 1 452 47 47 ILE H H 8.1700 0.04 1 453 47 47 ILE HA H 3.9400 0.04 1 454 47 47 ILE HB H 1.5400 0.04 1 455 47 47 ILE HG12 H 1.1900 0.04 1 456 47 47 ILE HG13 H 1.4100 0.04 1 457 47 47 ILE HG2 H 1.0700 0.04 1 458 47 47 ILE HD1 H 0.6500 0.04 1 459 47 47 ILE C C 176.0000 0.4 1 460 47 47 ILE CA C 63.2000 0.4 1 461 47 47 ILE CB C 36.7000 0.4 1 462 47 47 ILE CG1 C 25.3300 0.4 1 463 47 47 ILE CG2 C 17.7400 0.4 1 464 47 47 ILE CD1 C 14.0000 0.4 1 465 47 47 ILE N N 115.2400 0.4 1 466 48 48 GLN H H 8.8500 0.04 1 467 48 48 GLN HA H 4.2800 0.04 1 468 48 48 GLN HB2 H 2.0800 0.04 2 469 48 48 GLN HB3 H 2.1800 0.04 2 470 48 48 GLN HG2 H 2.0800 0.04 2 471 48 48 GLN HG3 H 2.4800 0.04 2 472 48 48 GLN HE21 H 7.6300 0.04 2 473 48 48 GLN HE22 H 7.0900 0.04 2 474 48 48 GLN C C 175.6700 0.4 1 475 48 48 GLN CA C 57.9000 0.4 1 476 48 48 GLN CB C 26.9900 0.4 1 477 48 48 GLN CG C 32.6500 0.4 1 478 48 48 GLN N N 123.2000 0.4 1 479 48 48 GLN NE2 N 112.2700 0.4 1 480 49 49 HIS H H 7.4000 0.04 1 481 49 49 HIS HA H 4.5700 0.04 1 482 49 49 HIS HB2 H 3.0300 0.04 2 483 49 49 HIS HB3 H 3.2700 0.04 2 484 49 49 HIS HD2 H 7.3680 0.04 1 485 49 49 HIS HE1 H 7.8600 0.04 1 486 49 49 HIS C C 176.3800 0.4 1 487 49 49 HIS CA C 58.7500 0.4 1 488 49 49 HIS CB C 31.6200 0.4 1 489 49 49 HIS CD2 C 120.6900 0.4 1 490 49 49 HIS CE1 C 138.8500 0.4 1 491 49 49 HIS N N 115.4000 0.4 1 492 50 50 PHE H H 7.5700 0.04 1 493 50 50 PHE HA H 5.2300 0.04 1 494 50 50 PHE HB2 H 2.3100 0.04 2 495 50 50 PHE HB3 H 3.4600 0.04 2 496 50 50 PHE HD1 H 7.1700 0.04 3 497 50 50 PHE HD2 H 7.1700 0.04 3 498 50 50 PHE HE1 H 7.2800 0.04 3 499 50 50 PHE HE2 H 7.2800 0.04 3 500 50 50 PHE HZ H 7.2600 0.04 1 501 50 50 PHE C C 173.8000 0.4 1 502 50 50 PHE CA C 56.6600 0.4 1 503 50 50 PHE CB C 41.0000 0.4 1 504 50 50 PHE CD1 C 133.1900 0.4 2 505 50 50 PHE CD2 C 133.1900 0.4 2 506 50 50 PHE CE1 C 130.9300 0.4 2 507 50 50 PHE CE2 C 131.2300 0.4 2 508 50 50 PHE CZ C 129.9000 0.4 1 509 50 50 PHE N N 109.8000 0.4 1 510 51 51 VAL H H 7.8100 0.04 1 511 51 51 VAL HA H 4.3700 0.04 1 512 51 51 VAL HB H 1.6200 0.04 1 513 51 51 VAL HG1 H 0.3500 0.04 2 514 51 51 VAL HG2 H 0.3300 0.04 2 515 51 51 VAL C C 174.5000 0.4 1 516 51 51 VAL CA C 63.0000 0.4 1 517 51 51 VAL CB C 33.2800 0.4 1 518 51 51 VAL CG1 C 22.7000 0.4 1 519 51 51 VAL CG2 C 21.6000 0.4 1 520 51 51 VAL N N 127.8100 0.4 1 521 52 52 GLU H H 9.3800 0.04 1 522 52 52 GLU HA H 3.9800 0.04 1 523 52 52 GLU HB2 H 1.6400 0.04 2 524 52 52 GLU HB3 H 1.7300 0.04 2 525 52 52 GLU HG2 H 1.9500 0.04 2 526 52 52 GLU HG3 H 2.1300 0.04 2 527 52 52 GLU C C 175.4000 0.4 1 528 52 52 GLU CA C 58.1000 0.4 1 529 52 52 GLU CB C 31.5800 0.4 1 530 52 52 GLU CG C 35.9000 0.4 1 531 52 52 GLU N N 130.7000 0.4 1 532 53 53 LYS H H 7.1900 0.04 1 533 53 53 LYS HA H 4.8000 0.04 1 534 53 53 LYS HB2 H 1.2600 0.04 2 535 53 53 LYS HB3 H 2.1100 0.04 2 536 53 53 LYS HG2 H 0.6600 0.04 2 537 53 53 LYS HG3 H 0.8600 0.04 2 538 53 53 LYS HD3 H 1.1100 0.04 2 539 53 53 LYS HE2 H 1.5400 0.04 2 540 53 53 LYS HE3 H 1.6200 0.04 2 541 53 53 LYS C C 172.3000 0.4 1 542 53 53 LYS CA C 54.8400 0.4 1 543 53 53 LYS CB C 34.2500 0.4 1 544 53 53 LYS CG C 23.5000 0.4 1 545 53 53 LYS CD C 29.8500 0.4 1 546 53 53 LYS CE C 40.5000 0.4 1 547 53 53 LYS N N 109.2000 0.4 1 548 54 54 VAL H H 8.4500 0.04 1 549 54 54 VAL HA H 4.7700 0.04 1 550 54 54 VAL HB H 1.5600 0.04 1 551 54 54 VAL HG1 H 0.0890 0.04 2 552 54 54 VAL HG2 H 0.1700 0.04 2 553 54 54 VAL C C 173.6000 0.4 1 554 54 54 VAL CA C 61.0400 0.4 1 555 54 54 VAL CB C 34.7000 0.4 1 556 54 54 VAL CG1 C 22.7000 0.4 1 557 54 54 VAL CG2 C 22.1900 0.4 1 558 54 54 VAL N N 120.3800 0.4 1 559 55 55 VAL H H 9.2600 0.04 1 560 55 55 VAL HA H 4.7000 0.04 1 561 55 55 VAL HB H 2.1500 0.04 1 562 55 55 VAL HG1 H 0.8500 0.04 2 563 55 55 VAL HG2 H 0.3900 0.04 2 564 55 55 VAL C C 173.8000 0.4 1 565 55 55 VAL CA C 60.8700 0.4 1 566 55 55 VAL CB C 34.1000 0.4 1 567 55 55 VAL CG1 C 21.4000 0.4 1 568 55 55 VAL CG2 C 21.1400 0.4 1 569 55 55 VAL N N 126.9200 0.4 1 570 56 56 PHE H H 9.2900 0.04 1 571 56 56 PHE HA H 4.6900 0.04 1 572 56 56 PHE HB2 H 2.7340 0.04 2 573 56 56 PHE HB3 H 3.0500 0.04 2 574 56 56 PHE HD1 H 7.0600 0.04 3 575 56 56 PHE HD2 H 7.0600 0.04 3 576 56 56 PHE HE1 H 7.0100 0.04 3 577 56 56 PHE HE2 H 7.0100 0.04 3 578 56 56 PHE HZ H 7.0440 0.04 1 579 56 56 PHE C C 174.0000 0.4 1 580 56 56 PHE CA C 56.5800 0.4 1 581 56 56 PHE CB C 40.8900 0.4 1 582 56 56 PHE CD1 C 132.7000 0.4 2 583 56 56 PHE CD2 C 132.7000 0.4 2 584 56 56 PHE CE1 C 130.7500 0.4 2 585 56 56 PHE CE2 C 130.7500 0.4 2 586 56 56 PHE CZ C 128.9000 0.4 1 587 56 56 PHE N N 126.1300 0.4 1 588 57 57 HIS H H 8.6900 0.04 1 589 57 57 HIS HA H 4.8000 0.04 1 590 57 57 HIS HB2 H 2.9400 0.04 2 591 57 57 HIS HB3 H 3.4200 0.04 2 592 57 57 HIS HD2 H 6.7300 0.04 1 593 57 57 HIS HE1 H 7.6900 0.04 1 594 57 57 HIS C C 174.7000 0.4 1 595 57 57 HIS CA C 55.3200 0.4 1 596 57 57 HIS CB C 30.1000 0.4 1 597 57 57 HIS CD2 C 117.3500 0.4 1 598 57 57 HIS CE1 C 137.5000 0.4 1 599 57 57 HIS N N 124.1800 0.4 1 600 58 58 LEU H H 9.0500 0.04 1 601 58 58 LEU HA H 4.2400 0.04 1 602 58 58 LEU HB2 H 1.4200 0.04 2 603 58 58 LEU HB3 H 2.0300 0.04 2 604 58 58 LEU HG H 1.8700 0.04 1 605 58 58 LEU HD1 H 0.6600 0.04 2 606 58 58 LEU HD2 H 0.6900 0.04 2 607 58 58 LEU C C 174.4000 0.4 1 608 58 58 LEU CA C 55.4100 0.4 1 609 58 58 LEU CB C 41.1600 0.4 1 610 58 58 LEU CG C 28.7000 0.4 1 611 58 58 LEU CD1 C 24.5700 0.4 1 612 58 58 LEU CD2 C 24.0100 0.4 1 613 58 58 LEU N N 122.0500 0.4 1 614 59 59 HIS H H 5.1600 0.04 1 615 59 59 HIS C C 175.3000 0.4 1 616 59 59 HIS CA C 59.1100 0.4 1 617 59 59 HIS CB C 30.9300 0.4 1 618 59 59 HIS N N 118.5100 0.4 1 619 60 60 GLU H H 7.9600 0.04 1 620 60 60 GLU HA H 3.9600 0.04 1 621 60 60 GLU HB3 H 1.9400 0.04 2 622 60 60 GLU HG3 H 2.0600 0.04 2 623 60 60 GLU C C 175.1300 0.4 1 624 60 60 GLU CA C 59.0100 0.4 1 625 60 60 GLU CB C 28.8200 0.4 1 626 60 60 GLU CG C 35.8000 0.4 1 627 60 60 GLU N N 122.1900 0.4 1 628 61 61 SER H H 8.5400 0.04 1 629 61 61 SER HA H 4.2000 0.04 1 630 61 61 SER HB2 H 3.9800 0.04 2 631 61 61 SER HB3 H 4.2200 0.04 2 632 61 61 SER CA C 60.0100 0.4 1 633 61 61 SER CB C 63.1400 0.4 1 634 61 61 SER N N 116.9400 0.4 1 635 62 62 PHE H H 8.6400 0.04 1 636 62 62 PHE HA H 4.5500 0.04 1 637 62 62 PHE HB2 H 2.7100 0.04 2 638 62 62 PHE HB3 H 3.0300 0.04 2 639 62 62 PHE HD1 H 7.3400 0.04 3 640 62 62 PHE HD2 H 7.3400 0.04 3 641 62 62 PHE HE1 H 7.0800 0.04 3 642 62 62 PHE HE2 H 7.0800 0.04 3 643 62 62 PHE CA C 57.9400 0.4 1 644 62 62 PHE CB C 38.4000 0.4 1 645 62 62 PHE CD1 C 131.7200 0.4 2 646 62 62 PHE CD2 C 131.7200 0.4 2 647 62 62 PHE CE1 C 130.4600 0.4 2 648 62 62 PHE CE2 C 130.4600 0.4 2 649 62 62 PHE N N 123.7000 0.4 1 650 63 63 PRO HA H 4.4100 0.04 1 651 63 63 PRO HB2 H 1.9400 0.04 2 652 63 63 PRO HB3 H 2.3600 0.04 2 653 63 63 PRO HG3 H 2.1600 0.04 2 654 63 63 PRO HD2 H 3.8400 0.04 2 655 63 63 PRO HD3 H 3.9300 0.04 2 656 63 63 PRO C C 176.4000 0.4 1 657 63 63 PRO CA C 62.6000 0.4 1 658 63 63 PRO CB C 31.8600 0.4 1 659 63 63 PRO CG C 27.5700 0.4 1 660 63 63 PRO CD C 50.9000 0.4 1 661 64 64 ARG H H 8.8900 0.04 1 662 64 64 ARG HA H 4.1000 0.04 1 663 64 64 ARG HB3 H 1.8800 0.04 2 664 64 64 ARG HG3 H 1.6500 0.04 2 665 64 64 ARG HD2 H 3.2700 0.04 2 666 64 64 ARG HD3 H 3.3400 0.04 2 667 64 64 ARG CA C 55.6100 0.4 1 668 64 64 ARG CB C 28.8300 0.4 1 669 64 64 ARG CG C 27.2200 0.4 1 670 64 64 ARG CD C 43.4000 0.4 1 671 64 64 ARG N N 116.8400 0.4 1 672 65 65 PRO HA H 3.9900 0.04 1 673 65 65 PRO HB2 H 2.0000 0.04 2 674 65 65 PRO HB3 H 2.2300 0.04 2 675 65 65 PRO HG2 H 1.9200 0.04 2 676 65 65 PRO HG3 H 2.1000 0.04 2 677 65 65 PRO HD2 H 3.6600 0.04 2 678 65 65 PRO HD3 H 3.9500 0.04 2 679 65 65 PRO C C 175.8000 0.4 1 680 65 65 PRO CA C 65.8100 0.4 1 681 65 65 PRO CB C 31.8800 0.4 1 682 65 65 PRO CG C 27.3600 0.4 1 683 65 65 PRO CD C 49.9000 0.4 1 684 66 66 LYS H H 7.6300 0.04 1 685 66 66 LYS HA H 4.6100 0.04 1 686 66 66 LYS HB2 H 1.6100 0.04 2 687 66 66 LYS HB3 H 1.7100 0.04 2 688 66 66 LYS HG2 H 0.9500 0.04 2 689 66 66 LYS HG3 H 1.0200 0.04 2 690 66 66 LYS HD3 H 1.6160 0.04 2 691 66 66 LYS HE3 H 2.8900 0.04 2 692 66 66 LYS C C 175.4000 0.4 1 693 66 66 LYS CA C 55.4530 0.4 1 694 66 66 LYS CB C 31.7300 0.4 1 695 66 66 LYS CG C 25.5900 0.4 1 696 66 66 LYS CD C 29.3200 0.4 1 697 66 66 LYS CE C 41.7500 0.4 1 698 66 66 LYS N N 119.0350 0.4 1 699 67 67 ARG H H 8.8550 0.04 1 700 67 67 ARG HA H 4.7400 0.04 1 701 67 67 ARG HB2 H 1.8500 0.04 2 702 67 67 ARG HB3 H 2.1700 0.04 2 703 67 67 ARG HG3 H 1.7400 0.04 2 704 67 67 ARG HD3 H 3.2400 0.04 2 705 67 67 ARG C C 174.5000 0.4 1 706 67 67 ARG CA C 52.8000 0.4 1 707 67 67 ARG CB C 29.7140 0.4 1 708 67 67 ARG CG C 26.0400 0.4 1 709 67 67 ARG CD C 41.7000 0.4 1 710 67 67 ARG N N 127.3940 0.4 1 711 68 68 VAL H H 8.6810 0.04 1 712 68 68 VAL HA H 4.5800 0.04 1 713 68 68 VAL HB H 2.0600 0.04 1 714 68 68 VAL HG1 H 0.9100 0.04 2 715 68 68 VAL HG2 H 0.8300 0.04 2 716 68 68 VAL C C 176.8500 0.4 1 717 68 68 VAL CA C 62.0730 0.4 1 718 68 68 VAL CB C 33.6040 0.4 1 719 68 68 VAL CG1 C 21.6600 0.4 1 720 68 68 VAL CG2 C 21.4000 0.4 1 721 68 68 VAL N N 124.3880 0.4 1 722 69 69 CYS H H 9.4550 0.04 1 723 69 69 CYS HA H 5.0700 0.04 1 724 69 69 CYS HB2 H 3.1500 0.04 2 725 69 69 CYS HB3 H 3.3700 0.04 2 726 69 69 CYS CA C 58.3460 0.4 1 727 69 69 CYS CB C 30.7700 0.4 1 728 69 69 CYS N N 127.0800 0.4 1 729 70 70 LYS H H 9.0500 0.04 1 730 70 70 LYS HA H 4.4900 0.04 1 731 70 70 LYS HB2 H 1.8300 0.04 2 732 70 70 LYS HB3 H 1.9600 0.04 2 733 70 70 LYS HG2 H 1.3800 0.04 2 734 70 70 LYS HG3 H 1.5300 0.04 2 735 70 70 LYS HD3 H 1.7200 0.04 2 736 70 70 LYS HE3 H 2.9800 0.04 2 737 70 70 LYS C C 174.3000 0.4 1 738 70 70 LYS CA C 57.7600 0.4 1 739 70 70 LYS CB C 33.1700 0.4 1 740 70 70 LYS CG C 25.5900 0.4 1 741 70 70 LYS CD C 29.0400 0.4 1 742 70 70 LYS CE C 41.5500 0.4 1 743 70 70 LYS N N 125.4800 0.4 1 744 71 71 ASP H H 7.6200 0.04 1 745 71 71 ASP HA H 5.1000 0.04 1 746 71 71 ASP HB2 H 2.2000 0.04 2 747 71 71 ASP HB3 H 2.6200 0.04 2 748 71 71 ASP CA C 51.0800 0.4 1 749 71 71 ASP CB C 43.3800 0.4 1 750 71 71 ASP N N 116.9400 0.4 1 751 72 72 PRO HA H 3.2600 0.04 1 752 72 72 PRO HB2 H 1.6400 0.04 2 753 72 72 PRO HB3 H 1.8400 0.04 2 754 72 72 PRO HG3 H 1.8600 0.04 2 755 72 72 PRO HD2 H 3.5600 0.04 2 756 72 72 PRO HD3 H 3.6100 0.04 2 757 72 72 PRO CA C 60.6500 0.4 1 758 72 72 PRO CB C 30.0400 0.4 1 759 72 72 PRO CG C 26.6400 0.4 1 760 72 72 PRO CD C 49.9200 0.4 1 761 73 73 PRO HA H 4.1000 0.04 1 762 73 73 PRO HB2 H 1.8400 0.04 2 763 73 73 PRO HB3 H 2.3300 0.04 2 764 73 73 PRO HG3 H 1.9000 0.04 2 765 73 73 PRO HD2 H 3.3950 0.04 2 766 73 73 PRO HD3 H 3.6100 0.04 2 767 73 73 PRO C C 174.7000 0.4 1 768 73 73 PRO CA C 61.6900 0.4 1 769 73 73 PRO CB C 34.0400 0.4 1 770 73 73 PRO CG C 24.8000 0.4 1 771 73 73 PRO CD C 50.1800 0.4 1 772 74 74 TYR H H 8.9600 0.04 1 773 74 74 TYR HA H 4.8500 0.04 1 774 74 74 TYR HB2 H 2.6600 0.04 2 775 74 74 TYR HB3 H 4.1080 0.04 2 776 74 74 TYR HD1 H 7.0600 0.04 3 777 74 74 TYR HD2 H 7.0600 0.04 3 778 74 74 TYR HE1 H 6.3100 0.04 3 779 74 74 TYR HE2 H 6.3100 0.04 3 780 74 74 TYR C C 172.9000 0.4 1 781 74 74 TYR CA C 55.6700 0.4 1 782 74 74 TYR CB C 35.4000 0.4 1 783 74 74 TYR CD1 C 133.4000 0.4 2 784 74 74 TYR CD2 C 133.4000 0.4 2 785 74 74 TYR CE1 C 117.1700 0.4 2 786 74 74 TYR CE2 C 117.1700 0.4 2 787 74 74 TYR N N 125.4000 0.4 1 788 75 75 LYS H H 7.6700 0.04 1 789 75 75 LYS HA H 5.5900 0.04 1 790 75 75 LYS HB2 H 1.7700 0.04 2 791 75 75 LYS HB3 H 1.8700 0.04 2 792 75 75 LYS HG3 H 1.2400 0.04 2 793 75 75 LYS HD2 H 1.5200 0.04 2 794 75 75 LYS HD3 H 1.5800 0.04 2 795 75 75 LYS HE3 H 2.8500 0.04 2 796 75 75 LYS C C 173.8000 0.4 1 797 75 75 LYS CA C 54.6500 0.4 1 798 75 75 LYS CB C 35.8900 0.4 1 799 75 75 LYS CG C 23.2300 0.4 1 800 75 75 LYS CD C 30.0400 0.4 1 801 75 75 LYS CE C 41.8000 0.4 1 802 75 75 LYS N N 121.4000 0.4 1 803 76 76 VAL H H 8.1800 0.04 1 804 76 76 VAL HA H 3.8900 0.04 1 805 76 76 VAL HB H 1.4500 0.04 1 806 76 76 VAL HG1 H 0.7100 0.04 2 807 76 76 VAL HG2 H 0.2800 0.04 2 808 76 76 VAL C C 173.9000 0.4 1 809 76 76 VAL CA C 61.7300 0.4 1 810 76 76 VAL CB C 35.5400 0.4 1 811 76 76 VAL CG1 C 22.0000 0.4 1 812 76 76 VAL CG2 C 21.6000 0.4 1 813 76 76 VAL N N 119.8000 0.4 1 814 77 77 GLU H H 8.2700 0.04 1 815 77 77 GLU HA H 4.9500 0.04 1 816 77 77 GLU HB2 H 1.7800 0.04 2 817 77 77 GLU HB3 H 1.9500 0.04 2 818 77 77 GLU HG3 H 2.0700 0.04 2 819 77 77 GLU C C 174.7000 0.4 1 820 77 77 GLU CA C 54.9400 0.4 1 821 77 77 GLU CB C 31.5500 0.4 1 822 77 77 GLU CG C 37.2000 0.4 1 823 77 77 GLU N N 126.1900 0.4 1 824 78 78 GLU H H 7.8700 0.04 1 825 78 78 GLU HA H 4.4500 0.04 1 826 78 78 GLU HB2 H -0.6820 0.04 2 827 78 78 GLU HB3 H 1.2700 0.04 2 828 78 78 GLU HG2 H 1.5300 0.04 2 829 78 78 GLU HG3 H 1.8000 0.04 2 830 78 78 GLU C C 175.4000 0.4 1 831 78 78 GLU CA C 54.0420 0.4 1 832 78 78 GLU CB C 37.1000 0.4 1 833 78 78 GLU CG C 36.7000 0.4 1 834 78 78 GLU N N 126.1800 0.4 1 835 79 79 SER H H 7.7140 0.04 1 836 79 79 SER HA H 5.5600 0.04 1 837 79 79 SER HB2 H 3.5600 0.04 2 838 79 79 SER HB3 H 4.1500 0.04 2 839 79 79 SER C C 172.4900 0.4 1 840 79 79 SER CA C 57.7540 0.4 1 841 79 79 SER CB C 65.8610 0.4 1 842 79 79 SER N N 112.1090 0.4 1 843 80 80 GLY H H 8.8280 0.04 1 844 80 80 GLY HA2 H 3.8400 0.04 2 845 80 80 GLY HA3 H 4.5200 0.04 2 846 80 80 GLY C C 172.6300 0.4 1 847 80 80 GLY CA C 46.5700 0.4 1 848 80 80 GLY N N 106.0480 0.4 1 849 81 81 TYR H H 8.7700 0.04 1 850 81 81 TYR HA H 5.6800 0.04 1 851 81 81 TYR HB2 H 3.0600 0.04 2 852 81 81 TYR HB3 H 3.6700 0.04 2 853 81 81 TYR HD1 H 6.9400 0.04 3 854 81 81 TYR HD2 H 6.9400 0.04 3 855 81 81 TYR HE1 H 6.6500 0.04 3 856 81 81 TYR HE2 H 6.6500 0.04 3 857 81 81 TYR C C 174.1000 0.4 1 858 81 81 TYR CA C 55.5000 0.4 1 859 81 81 TYR CB C 41.3400 0.4 1 860 81 81 TYR CD1 C 133.5000 0.4 2 861 81 81 TYR CD2 C 133.5000 0.4 2 862 81 81 TYR CE1 C 118.0000 0.4 2 863 81 81 TYR CE2 C 118.0000 0.4 2 864 81 81 TYR N N 115.2800 0.4 1 865 82 82 ALA H H 7.1600 0.04 1 866 82 82 ALA HA H 4.4000 0.04 1 867 82 82 ALA HB H 1.1100 0.04 1 868 82 82 ALA CA C 52.0400 0.4 1 869 82 82 ALA CB C 22.4000 0.4 1 870 82 82 ALA N N 122.3500 0.4 1 871 83 83 GLY H H 8.2200 0.04 1 872 83 83 GLY HA2 H 3.9000 0.04 2 873 83 83 GLY HA3 H 4.1700 0.04 2 874 83 83 GLY C C 172.5000 0.4 1 875 83 83 GLY CA C 44.6100 0.4 1 876 83 83 GLY N N 107.1000 0.4 1 877 84 84 PHE H H 7.7000 0.04 1 878 84 84 PHE HA H 4.6900 0.04 1 879 84 84 PHE HB2 H 3.0700 0.04 2 880 84 84 PHE HB3 H 3.4100 0.04 2 881 84 84 PHE HD1 H 7.2300 0.04 3 882 84 84 PHE HD2 H 7.2300 0.04 3 883 84 84 PHE HE1 H 7.4400 0.04 3 884 84 84 PHE HE2 H 7.4400 0.04 3 885 84 84 PHE HZ H 7.0400 0.04 1 886 84 84 PHE C C 172.4600 0.4 1 887 84 84 PHE CA C 56.5000 0.4 1 888 84 84 PHE CB C 38.5800 0.4 1 889 84 84 PHE CD1 C 133.9000 0.4 2 890 84 84 PHE CD2 C 133.9000 0.4 2 891 84 84 PHE CE1 C 130.9500 0.4 2 892 84 84 PHE CE2 C 130.9500 0.4 2 893 84 84 PHE CZ C 129.0900 0.4 1 894 84 84 PHE N N 111.6600 0.4 1 895 85 85 ILE H H 8.3400 0.04 1 896 85 85 ILE HA H 4.3100 0.04 1 897 85 85 ILE HB H 2.0000 0.04 1 898 85 85 ILE HG12 H 1.3200 0.04 1 899 85 85 ILE HG13 H 1.4000 0.04 1 900 85 85 ILE HG2 H 0.6400 0.04 1 901 85 85 ILE HD1 H 0.5500 0.04 1 902 85 85 ILE CA C 59.3400 0.4 1 903 85 85 ILE CB C 35.2600 0.4 1 904 85 85 ILE CG1 C 26.6400 0.4 1 905 85 85 ILE CG2 C 16.9600 0.4 1 906 85 85 ILE CD1 C 9.3700 0.4 1 907 85 85 ILE N N 117.8100 0.4 1 908 86 86 LEU H H 9.9000 0.04 1 909 86 86 LEU HA H 4.9800 0.04 1 910 86 86 LEU HB2 H 1.2200 0.04 2 911 86 86 LEU HB3 H 2.0800 0.04 2 912 86 86 LEU HG H 1.8900 0.04 1 913 86 86 LEU HD1 H 0.7300 0.04 2 914 86 86 LEU HD2 H 0.9100 0.04 2 915 86 86 LEU CA C 53.2000 0.4 1 916 86 86 LEU CB C 45.3000 0.4 1 917 86 86 LEU CG C 29.3000 0.4 1 918 86 86 LEU CD1 C 27.5300 0.4 1 919 86 86 LEU CD2 C 27.3000 0.4 1 920 86 86 LEU N N 108.1300 0.4 1 921 87 87 PRO HA H 5.1000 0.04 1 922 87 87 PRO HB2 H 1.7500 0.04 2 923 87 87 PRO HB3 H 2.0500 0.04 2 924 87 87 PRO HG2 H 1.8200 0.04 2 925 87 87 PRO HG3 H 2.0400 0.04 2 926 87 87 PRO HD2 H 4.2100 0.04 2 927 87 87 PRO HD3 H 4.5700 0.04 2 928 87 87 PRO C C 175.3400 0.4 1 929 87 87 PRO CA C 63.1100 0.4 1 930 87 87 PRO CB C 31.5600 0.4 1 931 87 87 PRO CG C 28.5800 0.4 1 932 87 87 PRO CD C 50.9000 0.4 1 933 88 88 ILE H H 9.3800 0.04 1 934 88 88 ILE HA H 4.7900 0.04 1 935 88 88 ILE HB H 1.6600 0.04 1 936 88 88 ILE HG12 H 0.7500 0.04 1 937 88 88 ILE HG13 H 2.2400 0.04 1 938 88 88 ILE HG2 H 0.2970 0.04 1 939 88 88 ILE HD1 H 0.5880 0.04 1 940 88 88 ILE C C 176.1000 0.4 1 941 88 88 ILE CA C 60.5600 0.4 1 942 88 88 ILE CB C 42.0000 0.4 1 943 88 88 ILE CG1 C 27.8000 0.4 1 944 88 88 ILE CG2 C 16.9000 0.4 1 945 88 88 ILE CD1 C 14.0600 0.4 1 946 88 88 ILE N N 126.0000 0.4 1 947 89 89 GLU H H 9.3200 0.04 1 948 89 89 GLU HA H 5.2000 0.04 1 949 89 89 GLU HB2 H 1.6600 0.04 2 950 89 89 GLU HB3 H 2.2200 0.04 2 951 89 89 GLU HG2 H 1.8100 0.04 2 952 89 89 GLU HG3 H 2.1400 0.04 2 953 89 89 GLU C C 173.8000 0.4 1 954 89 89 GLU CA C 53.9700 0.4 1 955 89 89 GLU CB C 34.3800 0.4 1 956 89 89 GLU CG C 37.9700 0.4 1 957 89 89 GLU N N 123.9000 0.4 1 958 90 90 VAL H H 8.6300 0.04 1 959 90 90 VAL HA H 4.1600 0.04 1 960 90 90 VAL HB H 1.8300 0.04 1 961 90 90 VAL HG1 H 0.5700 0.04 2 962 90 90 VAL HG2 H 0.8200 0.04 2 963 90 90 VAL C C 174.8000 0.4 1 964 90 90 VAL CA C 61.9900 0.4 1 965 90 90 VAL CB C 32.4900 0.4 1 966 90 90 VAL CG1 C 22.2000 0.4 1 967 90 90 VAL CG2 C 20.6000 0.4 1 968 90 90 VAL N N 123.9800 0.4 1 969 91 91 TYR H H 8.6400 0.04 1 970 91 91 TYR HA H 4.6600 0.04 1 971 91 91 TYR HB3 H 2.9800 0.04 2 972 91 91 TYR HD1 H 6.9900 0.04 3 973 91 91 TYR HD2 H 6.9900 0.04 3 974 91 91 TYR HE1 H 6.7100 0.04 3 975 91 91 TYR HE2 H 6.7100 0.04 3 976 91 91 TYR C C 176.8000 0.4 1 977 91 91 TYR CA C 56.7000 0.4 1 978 91 91 TYR CB C 40.2400 0.4 1 979 91 91 TYR CD1 C 133.1800 0.4 2 980 91 91 TYR CD2 C 133.1800 0.4 2 981 91 91 TYR CE1 C 118.9300 0.4 2 982 91 91 TYR CE2 C 118.9300 0.4 2 983 91 91 TYR N N 124.2300 0.4 1 984 92 92 PHE H H 8.7500 0.04 1 985 92 92 PHE HA H 5.6600 0.04 1 986 92 92 PHE HB2 H 2.8300 0.04 2 987 92 92 PHE HB3 H 3.4200 0.04 2 988 92 92 PHE HD1 H 7.4500 0.04 3 989 92 92 PHE HD2 H 7.4500 0.04 3 990 92 92 PHE HE1 H 7.1900 0.04 3 991 92 92 PHE HE2 H 7.1900 0.04 3 992 92 92 PHE HZ H 7.2100 0.04 1 993 92 92 PHE CA C 56.5100 0.4 1 994 92 92 PHE CB C 42.7000 0.4 1 995 92 92 PHE CD1 C 131.6000 0.4 2 996 92 92 PHE CD2 C 131.6000 0.4 2 997 92 92 PHE CE1 C 130.5500 0.4 2 998 92 92 PHE CE2 C 130.5500 0.4 2 999 92 92 PHE CZ C 129.7000 0.4 1 1000 92 92 PHE N N 121.2000 0.4 1 1001 93 93 LYS H H 8.5600 0.04 1 1002 93 93 LYS HA H 4.6000 0.04 1 1003 93 93 LYS HB2 H 1.6100 0.04 2 1004 93 93 LYS HB3 H 2.1300 0.04 2 1005 93 93 LYS HG2 H 1.1000 0.04 2 1006 93 93 LYS HG3 H 1.3700 0.04 2 1007 93 93 LYS HD2 H 1.5500 0.04 2 1008 93 93 LYS HD3 H 1.7100 0.04 2 1009 93 93 LYS HE2 H 3.0200 0.04 2 1010 93 93 LYS HE3 H 3.1800 0.04 2 1011 93 93 LYS C C 174.2000 0.4 1 1012 93 93 LYS CA C 55.1800 0.4 1 1013 93 93 LYS CB C 31.6800 0.4 1 1014 93 93 LYS CG C 25.5400 0.4 1 1015 93 93 LYS CD C 30.1100 0.4 1 1016 93 93 LYS CE C 42.0300 0.4 1 1017 93 93 LYS N N 123.4500 0.4 1 1018 94 94 ASN H H 7.8200 0.04 1 1019 94 94 ASN HA H 4.4400 0.04 1 1020 94 94 ASN HB3 H 1.9000 0.04 2 1021 94 94 ASN CA C 51.2100 0.4 1 1022 94 94 ASN CB C 39.8000 0.4 1 1023 94 94 ASN N N 118.8000 0.4 1 1024 95 95 LYS HA H 4.3300 0.04 1 1025 95 95 LYS HB2 H 1.7500 0.04 2 1026 95 95 LYS HB3 H 1.9300 0.04 2 1027 95 95 LYS HG2 H 1.4000 0.04 2 1028 95 95 LYS HG3 H 1.4400 0.04 2 1029 95 95 LYS HD3 H 1.6900 0.04 2 1030 95 95 LYS HE3 H 2.9800 0.04 2 1031 95 95 LYS C C 175.8000 0.4 1 1032 95 95 LYS CA C 56.2100 0.4 1 1033 95 95 LYS CB C 33.0100 0.4 1 1034 95 95 LYS CG C 25.0700 0.4 1 1035 95 95 LYS CD C 29.1000 0.4 1 1036 95 95 LYS CE C 42.0300 0.4 1 1037 96 96 GLU H H 7.1200 0.04 1 1038 96 96 GLU HA H 4.5100 0.04 1 1039 96 96 GLU HB2 H 1.9000 0.04 2 1040 96 96 GLU HB3 H 2.1400 0.04 2 1041 96 96 GLU HG2 H 2.0200 0.04 2 1042 96 96 GLU HG3 H 2.1500 0.04 2 1043 96 96 GLU C C 173.2000 0.4 1 1044 96 96 GLU CA C 54.1000 0.4 1 1045 96 96 GLU CB C 31.4700 0.4 1 1046 96 96 GLU CG C 35.6900 0.4 1 1047 96 96 GLU N N 118.3300 0.4 1 1048 97 97 GLU H H 8.0600 0.04 1 1049 97 97 GLU HA H 4.4300 0.04 1 1050 97 97 GLU HB2 H 1.8200 0.04 2 1051 97 97 GLU HB3 H 2.0600 0.04 2 1052 97 97 GLU HG2 H 2.3100 0.04 2 1053 97 97 GLU HG3 H 2.4200 0.04 2 1054 97 97 GLU CA C 54.8600 0.4 1 1055 97 97 GLU CB C 29.2700 0.4 1 1056 97 97 GLU CG C 35.5000 0.4 1 1057 97 97 GLU N N 115.6300 0.4 1 1058 98 98 PRO HA H 5.0000 0.04 1 1059 98 98 PRO HB2 H 2.2100 0.04 2 1060 98 98 PRO HB3 H 2.4400 0.04 2 1061 98 98 PRO HG2 H 2.0600 0.04 2 1062 98 98 PRO HG3 H 2.2000 0.04 2 1063 98 98 PRO HD3 H 3.6800 0.04 2 1064 98 98 PRO C C 175.9000 0.4 1 1065 98 98 PRO CA C 62.1600 0.4 1 1066 98 98 PRO CB C 34.0000 0.4 1 1067 98 98 PRO CG C 24.8000 0.4 1 1068 98 98 PRO CD C 50.1000 0.4 1 1069 99 99 ARG H H 8.6020 0.04 1 1070 99 99 ARG HA H 4.6300 0.04 1 1071 99 99 ARG HB2 H 1.8100 0.04 2 1072 99 99 ARG HB3 H 1.9800 0.04 2 1073 99 99 ARG HG3 H 1.6100 0.04 2 1074 99 99 ARG HD2 H 3.0900 0.04 2 1075 99 99 ARG HD3 H 3.3200 0.04 2 1076 99 99 ARG C C 175.8000 0.4 1 1077 99 99 ARG CA C 56.4900 0.4 1 1078 99 99 ARG CB C 30.4100 0.4 1 1079 99 99 ARG CG C 27.4200 0.4 1 1080 99 99 ARG CD C 41.8000 0.4 1 1081 99 99 ARG N N 122.8000 0.4 1 1082 100 100 LYS H H 7.6500 0.04 1 1083 100 100 LYS HA H 4.9400 0.04 1 1084 100 100 LYS HB2 H 0.6000 0.04 2 1085 100 100 LYS HB3 H 0.8600 0.04 2 1086 100 100 LYS HG2 H 0.5400 0.04 2 1087 100 100 LYS HG3 H 0.8800 0.04 2 1088 100 100 LYS HD2 H 0.8000 0.04 2 1089 100 100 LYS HD3 H 0.9800 0.04 2 1090 100 100 LYS HE2 H 2.6400 0.04 2 1091 100 100 LYS HE3 H 2.7300 0.04 2 1092 100 100 LYS C C 174.1000 0.4 1 1093 100 100 LYS CA C 53.9100 0.4 1 1094 100 100 LYS CB C 34.7200 0.4 1 1095 100 100 LYS CG C 22.1900 0.4 1 1096 100 100 LYS CD C 30.0400 0.4 1 1097 100 100 LYS CE C 42.3300 0.4 1 1098 100 100 LYS N N 113.2200 0.4 1 1099 101 101 VAL H H 8.1200 0.04 1 1100 101 101 VAL HA H 4.2700 0.04 1 1101 101 101 VAL HB H 1.8100 0.04 1 1102 101 101 VAL HG1 H 0.8100 0.04 2 1103 101 101 VAL HG2 H 0.6900 0.04 2 1104 101 101 VAL C C 171.6000 0.4 1 1105 101 101 VAL CA C 60.2600 0.4 1 1106 101 101 VAL CB C 35.1800 0.4 1 1107 101 101 VAL CG1 C 21.2000 0.4 1 1108 101 101 VAL CG2 C 20.6000 0.4 1 1109 101 101 VAL N N 116.2300 0.4 1 1110 102 102 ARG H H 7.9300 0.04 1 1111 102 102 ARG HA H 5.1600 0.04 1 1112 102 102 ARG HB2 H 1.4100 0.04 2 1113 102 102 ARG HB3 H 1.5200 0.04 2 1114 102 102 ARG HG3 H 1.2000 0.04 2 1115 102 102 ARG HD2 H 2.9000 0.04 2 1116 102 102 ARG HD3 H 3.0300 0.04 2 1117 102 102 ARG C C 174.3400 0.4 1 1118 102 102 ARG CA C 53.7500 0.4 1 1119 102 102 ARG CB C 33.3500 0.4 1 1120 102 102 ARG CG C 27.6800 0.4 1 1121 102 102 ARG CD C 43.3800 0.4 1 1122 102 102 ARG N N 124.9800 0.4 1 1123 103 103 PHE H H 9.3900 0.04 1 1124 103 103 PHE HA H 4.7920 0.04 1 1125 103 103 PHE HB2 H 2.6100 0.04 2 1126 103 103 PHE HB3 H 2.8800 0.04 2 1127 103 103 PHE HD1 H 7.0400 0.04 3 1128 103 103 PHE HD2 H 7.0400 0.04 3 1129 103 103 PHE HE1 H 7.0800 0.04 3 1130 103 103 PHE HE2 H 7.0800 0.04 3 1131 103 103 PHE HZ H 7.0600 0.04 1 1132 103 103 PHE C C 174.2800 0.4 1 1133 103 103 PHE CA C 55.9800 0.4 1 1134 103 103 PHE CB C 42.2500 0.4 1 1135 103 103 PHE CD1 C 131.9400 0.4 2 1136 103 103 PHE CD2 C 131.9400 0.4 2 1137 103 103 PHE CE1 C 130.5500 0.4 2 1138 103 103 PHE CE2 C 130.5000 0.4 2 1139 103 103 PHE CZ C 128.9000 0.4 1 1140 103 103 PHE N N 124.5900 0.4 1 1141 104 104 ASP H H 9.0100 0.04 1 1142 104 104 ASP HA H 4.7990 0.04 1 1143 104 104 ASP HB2 H 2.1800 0.04 2 1144 104 104 ASP HB3 H 2.5500 0.04 2 1145 104 104 ASP C C 174.5000 0.4 1 1146 104 104 ASP CA C 54.3900 0.4 1 1147 104 104 ASP CB C 40.2300 0.4 1 1148 104 104 ASP N N 124.7000 0.4 1 1149 105 105 TYR H H 8.1400 0.04 1 1150 105 105 TYR HA H 4.1000 0.04 1 1151 105 105 TYR HB2 H 2.4200 0.04 2 1152 105 105 TYR HB3 H 3.5400 0.04 2 1153 105 105 TYR HD1 H 6.4300 0.04 3 1154 105 105 TYR HD2 H 6.4300 0.04 3 1155 105 105 TYR HE1 H 6.0800 0.04 3 1156 105 105 TYR HE2 H 6.0800 0.04 3 1157 105 105 TYR C C 173.1000 0.4 1 1158 105 105 TYR CA C 58.6800 0.4 1 1159 105 105 TYR CB C 41.8500 0.4 1 1160 105 105 TYR CD1 C 131.6000 0.4 2 1161 105 105 TYR CD2 C 131.6000 0.4 2 1162 105 105 TYR CE1 C 117.1700 0.4 2 1163 105 105 TYR CE2 C 117.1700 0.4 2 1164 105 105 TYR N N 129.8400 0.4 1 1165 106 106 ASP H H 7.7300 0.04 1 1166 106 106 ASP HA H 4.2200 0.04 1 1167 106 106 ASP HB2 H 2.1300 0.04 2 1168 106 106 ASP HB3 H 2.5100 0.04 2 1169 106 106 ASP C C 172.9000 0.4 1 1170 106 106 ASP CA C 53.5100 0.4 1 1171 106 106 ASP CB C 39.5000 0.4 1 1172 106 106 ASP N N 126.8000 0.4 1 1173 107 107 LEU H H 7.7700 0.04 1 1174 107 107 LEU HA H 2.8400 0.04 1 1175 107 107 LEU HB2 H 0.1800 0.04 2 1176 107 107 LEU HB3 H 1.1300 0.04 2 1177 107 107 LEU HG H -0.1400 0.04 1 1178 107 107 LEU HD1 H -0.6400 0.04 2 1179 107 107 LEU HD2 H -0.8800 0.04 2 1180 107 107 LEU C C 172.1000 0.4 1 1181 107 107 LEU CA C 53.7000 0.4 1 1182 107 107 LEU CB C 39.2400 0.4 1 1183 107 107 LEU CG C 27.6000 0.4 1 1184 107 107 LEU CD1 C 24.2700 0.4 1 1185 107 107 LEU CD2 C 23.5000 0.4 1 1186 107 107 LEU N N 132.1500 0.4 1 1187 108 108 PHE H H 6.0600 0.04 1 1188 108 108 PHE HA H 4.6900 0.04 1 1189 108 108 PHE HB2 H 2.6400 0.04 2 1190 108 108 PHE HB3 H 2.9500 0.04 2 1191 108 108 PHE HD1 H 6.8160 0.04 3 1192 108 108 PHE HD2 H 6.8160 0.04 3 1193 108 108 PHE HE1 H 6.8800 0.04 3 1194 108 108 PHE HE2 H 6.8800 0.04 3 1195 108 108 PHE HZ H 7.0600 0.04 1 1196 108 108 PHE C C 174.3000 0.4 1 1197 108 108 PHE CA C 54.6900 0.4 1 1198 108 108 PHE CB C 40.2900 0.4 1 1199 108 108 PHE CD1 C 132.9900 0.4 2 1200 108 108 PHE CD2 C 132.9900 0.4 2 1201 108 108 PHE CE1 C 131.9700 0.4 2 1202 108 108 PHE CE2 C 131.9700 0.4 2 1203 108 108 PHE CZ C 130.3500 0.4 1 1204 108 108 PHE N N 118.9600 0.4 1 1205 109 109 LEU H H 8.3880 0.04 1 1206 109 109 LEU HA H 4.4000 0.04 1 1207 109 109 LEU HB2 H 0.7040 0.04 2 1208 109 109 LEU HB3 H 1.1100 0.04 2 1209 109 109 LEU HG H 1.0100 0.04 1 1210 109 109 LEU HD1 H -0.0700 0.04 2 1211 109 109 LEU HD2 H 0.2380 0.04 2 1212 109 109 LEU CA C 52.1600 0.4 1 1213 109 109 LEU CB C 43.0800 0.4 1 1214 109 109 LEU CG C 26.5000 0.4 1 1215 109 109 LEU CD1 C 23.0000 0.4 1 1216 109 109 LEU CD2 C 22.2000 0.4 1 1217 109 109 LEU N N 118.9000 0.4 1 1218 111 111 LEU HA H 4.4400 0.04 1 1219 111 111 LEU HB2 H 1.4200 0.04 2 1220 111 111 LEU HB3 H 1.6600 0.04 2 1221 111 111 LEU HG H 1.4600 0.04 1 1222 111 111 LEU HD1 H 0.8100 0.04 2 1223 111 111 LEU HD2 H 0.9650 0.04 2 1224 111 111 LEU C C 177.3000 0.4 1 1225 111 111 LEU CA C 54.2200 0.4 1 1226 111 111 LEU CB C 43.8700 0.4 1 1227 111 111 LEU CG C 27.3000 0.4 1 1228 111 111 LEU CD1 C 25.3300 0.4 1 1229 111 111 LEU CD2 C 22.8900 0.4 1 1230 112 112 GLU H H 8.7800 0.04 1 1231 112 112 GLU HA H 4.1700 0.04 1 1232 112 112 GLU HB2 H 2.0300 0.04 2 1233 112 112 GLU HB3 H 2.0900 0.04 2 1234 112 112 GLU HG3 H 2.3100 0.04 2 1235 112 112 GLU CA C 58.4600 0.4 1 1236 112 112 GLU CB C 29.6900 0.4 1 1237 112 112 GLU CG C 36.0900 0.4 1 1238 112 112 GLU N N 120.6600 0.4 1 1239 113 113 GLY HA2 H 3.6800 0.04 2 1240 113 113 GLY HA3 H 4.3000 0.04 2 1241 113 113 GLY C C 173.9000 0.4 1 1242 113 113 GLY CA C 44.9500 0.4 1 1243 114 114 HIS H H 7.9340 0.04 1 1244 114 114 HIS HA H 4.9060 0.04 1 1245 114 114 HIS HB2 H 3.1400 0.04 2 1246 114 114 HIS HB3 H 3.2870 0.04 2 1247 114 114 HIS HD2 H 6.8900 0.04 1 1248 114 114 HIS CA C 54.7700 0.4 1 1249 114 114 HIS CB C 30.5900 0.4 1 1250 114 114 HIS CD2 C 110.5800 0.4 1 1251 114 114 HIS N N 120.8900 0.4 1 1252 115 115 PRO HA H 4.8000 0.04 1 1253 115 115 PRO HB2 H 1.9800 0.04 2 1254 115 115 PRO HB3 H 2.5500 0.04 2 1255 115 115 PRO HG2 H 2.1000 0.04 2 1256 115 115 PRO HG3 H 2.1600 0.04 2 1257 115 115 PRO HD2 H 3.6700 0.04 2 1258 115 115 PRO HD3 H 3.9100 0.04 2 1259 115 115 PRO CA C 62.0900 0.4 1 1260 115 115 PRO CB C 30.6800 0.4 1 1261 115 115 PRO CG C 27.8000 0.4 1 1262 115 115 PRO CD C 50.6700 0.4 1 1263 116 116 PRO HB2 H 1.9600 0.04 2 1264 116 116 PRO HB3 H 2.4500 0.04 2 1265 116 116 PRO HG2 H 2.1000 0.04 2 1266 116 116 PRO HG3 H 2.1600 0.04 2 1267 116 116 PRO HD2 H 3.7000 0.04 2 1268 116 116 PRO HD3 H 3.8800 0.04 2 1269 116 116 PRO C C 176.6000 0.4 1 1270 116 116 PRO CB C 32.3000 0.4 1 1271 116 116 PRO CG C 27.5700 0.4 1 1272 116 116 PRO CD C 50.1600 0.4 1 1273 117 117 VAL H H 8.8900 0.04 1 1274 117 117 VAL HA H 3.7900 0.04 1 1275 117 117 VAL HB H 1.7100 0.04 1 1276 117 117 VAL HG1 H 0.1800 0.04 2 1277 117 117 VAL HG2 H 0.6100 0.04 2 1278 117 117 VAL CA C 62.7000 0.4 1 1279 117 117 VAL CB C 33.2000 0.4 1 1280 117 117 VAL CG1 C 21.7000 0.4 1 1281 117 117 VAL CG2 C 21.4000 0.4 1 1282 117 117 VAL N N 127.4800 0.4 1 1283 118 118 ASN HA H 4.9900 0.04 1 1284 118 118 ASN HB2 H 2.6300 0.04 2 1285 118 118 ASN HB3 H 2.8700 0.04 2 1286 118 118 ASN HD21 H 7.5680 0.04 2 1287 118 118 ASN HD22 H 6.7760 0.04 2 1288 118 118 ASN C C 172.7000 0.4 1 1289 118 118 ASN CA C 53.3600 0.4 1 1290 118 118 ASN CB C 39.2000 0.4 1 1291 118 118 ASN ND2 N 111.6400 0.4 1 1292 119 119 HIS H H 8.7900 0.04 1 1293 119 119 HIS HA H 4.8200 0.04 1 1294 119 119 HIS HB2 H 2.5400 0.04 2 1295 119 119 HIS HB3 H 3.0400 0.04 2 1296 119 119 HIS C C 173.5000 0.4 1 1297 119 119 HIS CA C 56.9700 0.4 1 1298 119 119 HIS CB C 34.6700 0.4 1 1299 119 119 HIS N N 124.9300 0.4 1 1300 120 120 LEU H H 7.4600 0.04 1 1301 120 120 LEU HA H 4.9500 0.04 1 1302 120 120 LEU HB2 H 1.3700 0.04 2 1303 120 120 LEU HB3 H 1.6200 0.04 2 1304 120 120 LEU HG H 1.4500 0.04 1 1305 120 120 LEU HD1 H 0.8400 0.04 2 1306 120 120 LEU HD2 H 0.9500 0.04 2 1307 120 120 LEU C C 174.0300 0.4 1 1308 120 120 LEU CA C 54.4400 0.4 1 1309 120 120 LEU CB C 46.6000 0.4 1 1310 120 120 LEU CG C 27.1600 0.4 1 1311 120 120 LEU CD1 C 25.4200 0.4 1 1312 120 120 LEU CD2 C 24.2600 0.4 1 1313 120 120 LEU N N 128.2800 0.4 1 1314 121 121 ARG H H 9.8600 0.04 1 1315 121 121 ARG HA H 4.6400 0.04 1 1316 121 121 ARG HB2 H 1.9100 0.04 2 1317 121 121 ARG HB3 H 2.0900 0.04 2 1318 121 121 ARG HG2 H 1.5300 0.04 2 1319 121 121 ARG HG3 H 1.8700 0.04 2 1320 121 121 ARG HD2 H 2.9900 0.04 2 1321 121 121 ARG HD3 H 3.5200 0.04 2 1322 121 121 ARG C C 173.4000 0.4 1 1323 121 121 ARG CA C 54.3600 0.4 1 1324 121 121 ARG CB C 34.2600 0.4 1 1325 121 121 ARG CG C 26.3700 0.4 1 1326 121 121 ARG CD C 44.9000 0.4 1 1327 121 121 ARG N N 128.0600 0.4 1 1328 122 122 CYS H H 8.8350 0.04 1 1329 122 122 CYS HA H 5.0200 0.04 1 1330 122 122 CYS HB2 H 2.8800 0.04 2 1331 122 122 CYS HB3 H 2.9500 0.04 2 1332 122 122 CYS C C 174.6000 0.4 1 1333 122 122 CYS CA C 58.2900 0.4 1 1334 122 122 CYS CB C 28.0300 0.4 1 1335 122 122 CYS N N 125.2900 0.4 1 1336 123 123 GLU H H 8.9700 0.04 1 1337 123 123 GLU HA H 4.6800 0.04 1 1338 123 123 GLU HB2 H 1.2100 0.04 2 1339 123 123 GLU HB3 H 2.0300 0.04 2 1340 123 123 GLU HG2 H 1.4700 0.04 2 1341 123 123 GLU HG3 H 1.7600 0.04 2 1342 123 123 GLU C C 174.5000 0.4 1 1343 123 123 GLU CA C 54.4200 0.4 1 1344 123 123 GLU CB C 32.5830 0.4 1 1345 123 123 GLU CG C 34.6700 0.4 1 1346 123 123 GLU N N 125.9200 0.4 1 1347 124 124 LYS H H 8.6520 0.04 1 1348 124 124 LYS HA H 4.9600 0.04 1 1349 124 124 LYS HB3 H 1.6500 0.04 2 1350 124 124 LYS HG2 H 1.2100 0.04 2 1351 124 124 LYS HG3 H 1.3800 0.04 2 1352 124 124 LYS HD3 H 1.6100 0.04 2 1353 124 124 LYS HE3 H 2.8800 0.04 2 1354 124 124 LYS C C 175.7000 0.4 1 1355 124 124 LYS CA C 55.3570 0.4 1 1356 124 124 LYS CB C 34.1890 0.4 1 1357 124 124 LYS CG C 25.0800 0.4 1 1358 124 124 LYS CD C 29.1500 0.4 1 1359 124 124 LYS CE C 41.8000 0.4 1 1360 124 124 LYS N N 121.8370 0.4 1 1361 125 125 LEU H H 9.1750 0.04 1 1362 125 125 LEU HA H 4.6500 0.04 1 1363 125 125 LEU HB2 H 1.1100 0.04 2 1364 125 125 LEU HB3 H 1.5800 0.04 2 1365 125 125 LEU HG H 1.6700 0.04 1 1366 125 125 LEU HD1 H 1.0700 0.04 2 1367 125 125 LEU HD2 H 1.0500 0.04 2 1368 125 125 LEU C C 175.1100 0.4 1 1369 125 125 LEU CA C 53.8540 0.4 1 1370 125 125 LEU CB C 44.2670 0.4 1 1371 125 125 LEU CG C 27.4000 0.4 1 1372 125 125 LEU CD1 C 26.3000 0.4 1 1373 125 125 LEU CD2 C 24.8100 0.4 1 1374 125 125 LEU N N 127.0000 0.4 1 1375 126 126 THR H H 8.3310 0.04 1 1376 126 126 THR HA H 4.6500 0.04 1 1377 126 126 THR HB H 3.7700 0.04 1 1378 126 126 THR HG2 H 0.9400 0.04 1 1379 126 126 THR C C 173.2000 0.4 1 1380 126 126 THR CA C 62.0360 0.4 1 1381 126 126 THR CB C 70.2840 0.4 1 1382 126 126 THR CG2 C 21.7600 0.4 1 1383 126 126 THR N N 117.7790 0.4 1 1384 127 127 PHE H H 9.0510 0.04 1 1385 127 127 PHE HA H 4.5900 0.04 1 1386 127 127 PHE HB2 H 2.6500 0.04 2 1387 127 127 PHE HB3 H 2.9500 0.04 2 1388 127 127 PHE HD1 H 6.9800 0.04 3 1389 127 127 PHE HD2 H 6.9800 0.04 3 1390 127 127 PHE HE1 H 6.6400 0.04 3 1391 127 127 PHE HE2 H 6.6400 0.04 3 1392 127 127 PHE HZ H 5.8900 0.04 1 1393 127 127 PHE C C 174.8600 0.4 1 1394 127 127 PHE CA C 56.8640 0.4 1 1395 127 127 PHE CB C 39.0000 0.4 1 1396 127 127 PHE CD1 C 132.2100 0.4 2 1397 127 127 PHE CD2 C 132.2100 0.4 2 1398 127 127 PHE CE1 C 130.6500 0.4 2 1399 127 127 PHE CE2 C 130.6500 0.4 2 1400 127 127 PHE CZ C 128.7000 0.4 1 1401 127 127 PHE N N 126.5760 0.4 1 1402 128 128 ASN H H 8.8800 0.04 1 1403 128 128 ASN HA H 4.6200 0.04 1 1404 128 128 ASN HB3 H 2.6700 0.04 2 1405 128 128 ASN HD21 H 7.5400 0.04 2 1406 128 128 ASN HD22 H 6.8400 0.04 2 1407 128 128 ASN CA C 54.4800 0.4 1 1408 128 128 ASN CB C 39.4600 0.4 1 1409 128 128 ASN N N 123.0400 0.4 1 1410 128 128 ASN ND2 N 112.7400 0.4 1 1411 129 129 ASN HA H 4.7600 0.04 1 1412 129 129 ASN HB2 H 2.6500 0.04 2 1413 129 129 ASN HB3 H 2.8500 0.04 2 1414 129 129 ASN HD21 H 7.6000 0.04 2 1415 129 129 ASN HD22 H 6.8000 0.04 2 1416 129 129 ASN CA C 52.9000 0.4 1 1417 129 129 ASN CB C 38.7300 0.4 1 1418 129 129 ASN ND2 N 112.3400 0.4 1 1419 130 130 PRO HA H 4.7900 0.04 1 1420 130 130 PRO HB2 H 1.9700 0.04 2 1421 130 130 PRO HB3 H 2.0500 0.04 2 1422 130 130 PRO HG3 H 1.6100 0.04 2 1423 130 130 PRO HD2 H 3.4100 0.04 2 1424 130 130 PRO HD3 H 3.7000 0.04 2 1425 130 130 PRO C C 177.4700 0.4 1 1426 130 130 PRO CA C 62.5740 0.4 1 1427 130 130 PRO CB C 32.3100 0.4 1 1428 130 130 PRO CG C 27.0600 0.4 1 1429 130 130 PRO CD C 50.1500 0.4 1 1430 131 131 THR H H 8.9500 0.04 1 1431 131 131 THR HA H 4.3000 0.04 1 1432 131 131 THR HB H 4.6700 0.04 1 1433 131 131 THR HG2 H 1.4500 0.04 1 1434 131 131 THR C C 175.2000 0.4 1 1435 131 131 THR CA C 62.2000 0.4 1 1436 131 131 THR CB C 70.6000 0.4 1 1437 131 131 THR CG2 C 22.1900 0.4 1 1438 131 131 THR N N 113.4000 0.4 1 1439 132 132 GLU H H 8.9320 0.04 1 1440 132 132 GLU HA H 4.0100 0.04 1 1441 132 132 GLU HB2 H 2.0100 0.04 2 1442 132 132 GLU HB3 H 2.1100 0.04 2 1443 132 132 GLU HG3 H 2.3300 0.04 2 1444 132 132 GLU C C 178.7000 0.4 1 1445 132 132 GLU CA C 60.2940 0.4 1 1446 132 132 GLU CB C 29.1610 0.4 1 1447 132 132 GLU CG C 35.7900 0.4 1 1448 132 132 GLU N N 122.1990 0.4 1 1449 133 133 ASP H H 8.4900 0.04 1 1450 133 133 ASP HA H 4.3300 0.04 1 1451 133 133 ASP HB2 H 2.5700 0.04 2 1452 133 133 ASP HB3 H 2.7100 0.04 2 1453 133 133 ASP C C 177.8000 0.4 1 1454 133 133 ASP CA C 57.5460 0.4 1 1455 133 133 ASP CB C 41.8230 0.4 1 1456 133 133 ASP N N 116.3240 0.4 1 1457 134 134 PHE H H 7.7870 0.04 1 1458 134 134 PHE HA H 4.6100 0.04 1 1459 134 134 PHE HB2 H 2.8700 0.04 2 1460 134 134 PHE HB3 H 3.3100 0.04 2 1461 134 134 PHE HD1 H 7.0800 0.04 3 1462 134 134 PHE HD2 H 7.0800 0.04 3 1463 134 134 PHE HE1 H 6.5200 0.04 3 1464 134 134 PHE HE2 H 6.5200 0.04 3 1465 134 134 PHE HZ H 6.1700 0.04 1 1466 134 134 PHE C C 177.3000 0.4 1 1467 134 134 PHE CA C 59.5380 0.4 1 1468 134 134 PHE CB C 39.2000 0.4 1 1469 134 134 PHE CD1 C 131.8000 0.4 2 1470 134 134 PHE CD2 C 131.8000 0.4 2 1471 134 134 PHE CE1 C 130.7500 0.4 2 1472 134 134 PHE CE2 C 130.7500 0.4 2 1473 134 134 PHE CZ C 128.9000 0.4 1 1474 134 134 PHE N N 119.9140 0.4 1 1475 135 135 ARG H H 9.0870 0.04 1 1476 135 135 ARG HA H 3.3500 0.04 1 1477 135 135 ARG HB2 H 1.6700 0.04 2 1478 135 135 ARG HB3 H 1.8600 0.04 2 1479 135 135 ARG HG2 H 1.3300 0.04 2 1480 135 135 ARG HG3 H 1.4500 0.04 2 1481 135 135 ARG HD2 H 3.1500 0.04 2 1482 135 135 ARG HD3 H 3.2600 0.04 2 1483 135 135 ARG C C 177.3700 0.4 1 1484 135 135 ARG CA C 60.3760 0.4 1 1485 135 135 ARG CB C 30.3960 0.4 1 1486 135 135 ARG CG C 28.1000 0.4 1 1487 135 135 ARG CD C 43.0000 0.4 1 1488 135 135 ARG N N 119.7940 0.4 1 1489 136 136 ARG H H 7.7470 0.04 1 1490 136 136 ARG HA H 3.8200 0.04 1 1491 136 136 ARG HB2 H 1.8700 0.04 2 1492 136 136 ARG HB3 H 1.9400 0.04 2 1493 136 136 ARG HG2 H 1.6300 0.04 2 1494 136 136 ARG HG3 H 1.8800 0.04 2 1495 136 136 ARG HD3 H 3.2200 0.04 2 1496 136 136 ARG C C 178.9500 0.4 1 1497 136 136 ARG CA C 59.8000 0.4 1 1498 136 136 ARG CB C 30.2170 0.4 1 1499 136 136 ARG CG C 28.2000 0.4 1 1500 136 136 ARG CD C 43.3800 0.4 1 1501 136 136 ARG N N 114.5540 0.4 1 1502 137 137 LYS H H 7.1540 0.04 1 1503 137 137 LYS HA H 3.9000 0.04 1 1504 137 137 LYS HB2 H 1.9500 0.04 2 1505 137 137 LYS HB3 H 2.1200 0.04 2 1506 137 137 LYS HG2 H 1.5400 0.04 2 1507 137 137 LYS HG3 H 1.9400 0.04 2 1508 137 137 LYS HD3 H 1.9500 0.04 2 1509 137 137 LYS HE3 H 3.2200 0.04 2 1510 137 137 LYS C C 177.9800 0.4 1 1511 137 137 LYS CA C 60.3950 0.4 1 1512 137 137 LYS CB C 32.4470 0.4 1 1513 137 137 LYS CG C 26.3700 0.4 1 1514 137 137 LYS CD C 30.2700 0.4 1 1515 137 137 LYS CE C 42.4300 0.4 1 1516 137 137 LYS N N 118.2980 0.4 1 1517 138 138 LEU H H 7.7090 0.04 1 1518 138 138 LEU HA H 3.4200 0.04 1 1519 138 138 LEU HB2 H 0.6800 0.04 2 1520 138 138 LEU HB3 H 1.4800 0.04 2 1521 138 138 LEU HG H 0.3140 0.04 1 1522 138 138 LEU HD1 H -0.3400 0.04 2 1523 138 138 LEU HD2 H -0.6500 0.04 2 1524 138 138 LEU C C 179.1000 0.4 1 1525 138 138 LEU CA C 57.2310 0.4 1 1526 138 138 LEU CB C 42.3280 0.4 1 1527 138 138 LEU CG C 26.0400 0.4 1 1528 138 138 LEU CD1 C 25.0700 0.4 1 1529 138 138 LEU CD2 C 22.1900 0.4 1 1530 138 138 LEU N N 117.1590 0.4 1 1531 139 139 LEU H H 7.5070 0.04 1 1532 139 139 LEU HA H 4.1500 0.04 1 1533 139 139 LEU HB2 H 1.5900 0.04 2 1534 139 139 LEU HB3 H 1.6500 0.04 2 1535 139 139 LEU HG H 1.6900 0.04 1 1536 139 139 LEU HD1 H 0.7800 0.04 2 1537 139 139 LEU HD2 H 0.7800 0.04 2 1538 139 139 LEU C C 177.6000 0.4 1 1539 139 139 LEU CA C 55.5290 0.4 1 1540 139 139 LEU CB C 41.7440 0.4 1 1541 139 139 LEU CG C 26.9000 0.4 1 1542 139 139 LEU CD1 C 25.3000 0.4 1 1543 139 139 LEU CD2 C 22.4800 0.4 1 1544 139 139 LEU N N 115.1580 0.4 1 1545 140 140 LYS H H 7.3040 0.04 1 1546 140 140 LYS HA H 4.1100 0.04 1 1547 140 140 LYS HB2 H 1.4040 0.04 2 1548 140 140 LYS HB3 H 1.6990 0.04 2 1549 140 140 LYS HG2 H 1.2100 0.04 2 1550 140 140 LYS HG3 H 1.4230 0.04 2 1551 140 140 LYS HD2 H 1.3490 0.04 2 1552 140 140 LYS HD3 H 1.4770 0.04 2 1553 140 140 LYS HE3 H 2.7600 0.04 2 1554 140 140 LYS C C 175.8000 0.4 1 1555 140 140 LYS CA C 57.0520 0.4 1 1556 140 140 LYS CB C 32.6460 0.4 1 1557 140 140 LYS CG C 25.0400 0.4 1 1558 140 140 LYS CD C 29.1200 0.4 1 1559 140 140 LYS CE C 41.8000 0.4 1 1560 140 140 LYS N N 120.2560 0.4 1 1561 141 141 ALA H H 7.3470 0.04 1 1562 141 141 ALA HA H 4.2700 0.04 1 1563 141 141 ALA HB H 1.5500 0.04 1 1564 141 141 ALA CA C 54.7010 0.4 1 1565 141 141 ALA CB C 20.2400 0.4 1 1566 141 141 ALA N N 128.1440 0.4 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 1 212 1 GLY HA3 H 4.0100 0.04 2 2 212 1 GLY CA C 44.6000 0.4 1 3 213 2 GLY HA3 H 3.8200 0.04 2 4 213 2 GLY CA C 43.4000 0.4 1 5 214 3 LYS H H 8.4100 0.04 1 6 214 3 LYS HA H 4.3300 0.04 1 7 214 3 LYS HB3 H 1.8600 0.04 2 8 214 3 LYS HG3 H 1.4400 0.04 2 9 214 3 LYS HD3 H 1.6600 0.04 2 10 214 3 LYS HE3 H 2.9900 0.04 2 11 214 3 LYS CB C 32.8900 0.4 1 12 214 3 LYS CG C 24.3200 0.4 1 13 214 3 LYS CD C 28.8000 0.4 1 14 214 3 LYS CE C 41.8000 0.4 1 15 215 4 ALA H H 8.5100 0.04 1 16 215 4 ALA HA H 4.5900 0.04 1 17 215 4 ALA HB H 1.3600 0.04 1 18 215 4 ALA CA C 50.3100 0.4 1 19 215 4 ALA CB C 17.7100 0.4 1 20 216 5 PRO HA H 4.4100 0.04 1 21 216 5 PRO HB2 H 1.8800 0.04 2 22 216 5 PRO HB3 H 2.2900 0.04 2 23 216 5 PRO HG3 H 2.0160 0.04 2 24 216 5 PRO HD2 H 3.6500 0.04 2 25 216 5 PRO HD3 H 3.8300 0.04 2 26 216 5 PRO CA C 62.6100 0.4 1 27 216 5 PRO CB C 31.8600 0.4 1 28 216 5 PRO CG C 27.1300 0.4 1 29 216 5 PRO CD C 50.2700 0.4 1 30 217 6 ARG H H 8.5100 0.04 1 31 217 6 ARG HA H 4.2800 0.04 1 32 217 6 ARG HB3 H 1.8100 0.04 2 33 217 6 ARG HG3 H 1.6400 0.04 2 34 217 6 ARG HD3 H 3.2000 0.04 2 35 217 6 ARG CB C 30.4800 0.4 1 36 217 6 ARG CD C 43.0600 0.4 1 37 218 7 KCR CB C 32.9200 0.4 1 38 218 7 KCR CD C 30.2400 0.4 1 39 218 7 KCR CE C 41.5000 0.4 1 40 218 7 KCR CG C 24.8300 0.4 1 41 218 7 KCR HA H 4.2400 0.04 1 42 218 7 KCR HB3 H 1.7550 0.04 2 43 218 7 KCR HD1 H 1.5300 0.04 2 44 218 7 KCR HE1 H 3.2200 0.04 2 45 218 7 KCR HG3 H 1.3500 0.04 2 46 218 7 KCR HN H 8.4100 0.04 1 47 218 7 KCR HZ1 H 8.0100 0.04 1 48 219 8 GLN H H 8.5200 0.04 1 49 219 8 GLN HA H 4.3100 0.04 1 50 219 8 GLN HB2 H 1.9600 0.04 2 51 219 8 GLN HB3 H 2.0600 0.04 2 52 219 8 GLN HG3 H 2.3500 0.04 2 53 219 8 GLN CB C 29.2200 0.4 1 54 219 8 GLN CG C 33.4800 0.4 1 55 220 9 LEU H H 8.3800 0.04 1 56 220 9 LEU HA H 4.3300 0.04 1 57 220 9 LEU HB2 H 1.5700 0.04 2 58 220 9 LEU HB3 H 1.6200 0.04 2 59 220 9 LEU HG H 1.6200 0.04 1 60 220 9 LEU HD1 H 0.9200 0.04 2 61 220 9 LEU HD2 H 0.8600 0.04 2 62 220 9 LEU CB C 42.2600 0.4 1 63 220 9 LEU CG C 26.7700 0.4 1 64 220 9 LEU CD1 C 24.6400 0.4 1 65 220 9 LEU CD2 C 23.0900 0.4 1 66 221 10 ALA H H 8.4400 0.04 1 67 221 10 ALA HA H 4.3700 0.04 1 68 221 10 ALA HB H 1.4000 0.04 1 69 221 10 ALA CA C 52.1500 0.4 1 70 221 10 ALA CB C 18.9500 0.4 1 71 222 11 THR H H 8.2100 0.04 1 72 222 11 THR HA H 4.2700 0.04 1 73 222 11 THR HB H 4.1700 0.04 1 74 222 11 THR HG2 H 1.2000 0.04 1 75 222 11 THR CA C 61.5000 0.4 1 76 222 11 THR CB C 69.6600 0.4 1 77 222 11 THR CG2 C 21.3700 0.4 1 78 223 12 LYS HG3 H 1.3900 0.04 2 79 223 12 LYS HE3 H 2.9900 0.04 2 80 223 12 LYS CE C 41.8000 0.4 1 81 224 13 ALA H H 8.1500 0.04 1 82 224 13 ALA HA H 4.1000 0.04 1 83 224 13 ALA HB H 1.3200 0.04 1 84 224 13 ALA CA C 53.5600 0.4 1 85 224 13 ALA CB C 19.6900 0.4 1 stop_ save_