data_34395 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and 1H, 13C and 15N chemical shift assignments for the complex of NECAP1 PHear domain with phosphorylated AP2 mu2 148-163 ; _BMRB_accession_number 34395 _BMRB_flat_file_name bmr34395.str _Entry_type original _Submission_date 2019-04-18 _Accession_date 2019-04-18 _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 Owen D. J. . 2 Neuhaus D. . . 3 Yang J. C. . 4 Herrmann T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 888 "13C chemical shifts" 475 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-22 original BMRB . stop_ _Original_release_date 2019-10-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Temporal Ordering in Endocytic Clathrin-Coated Vesicle Formation via AP2 Phosphorylation. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31430451 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wrobel A. G. . 2 Kadlecova Z. . . 3 Kamenicky J. . . 4 Yang J. C. . 5 Herrmann T. . . 6 Kelly B. T. . 7 McCoy A. J. . 8 Evans P. R. . 9 Martin S. . . 10 Muller S. . . 11 Sroubek F. . . 12 Neuhaus D. . . 13 Honing S. . . 14 Owen D. J. . stop_ _Journal_abbreviation 'Dev. Cell' _Journal_volume 50 _Journal_issue 4 _Journal_ISSN 1534-5807 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 494 _Page_last 508 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Adaptin ear-binding coat-associated protein 1, AP-2 complex subunit mu' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 15562.371 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; GSPNSMATELEYESVLCVKP DVSVYRIPPRASNRGYRASD WKLDQPDWTGRLRITSKGKT AYIKLEDKVSGELFAQAPVE QYPGIAVETVTDSSRYFVIR IQDGTGRSAFIGIGFTDRGD AFDFNVSLQDHFKWVKQE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 SER 3 -2 PRO 4 -1 ASN 5 0 SER 6 1 MET 7 2 ALA 8 3 THR 9 4 GLU 10 5 LEU 11 6 GLU 12 7 TYR 13 8 GLU 14 9 SER 15 10 VAL 16 11 LEU 17 12 CYS 18 13 VAL 19 14 LYS 20 15 PRO 21 16 ASP 22 17 VAL 23 18 SER 24 19 VAL 25 20 TYR 26 21 ARG 27 22 ILE 28 23 PRO 29 24 PRO 30 25 ARG 31 26 ALA 32 27 SER 33 28 ASN 34 29 ARG 35 30 GLY 36 31 TYR 37 32 ARG 38 33 ALA 39 34 SER 40 35 ASP 41 36 TRP 42 37 LYS 43 38 LEU 44 39 ASP 45 40 GLN 46 41 PRO 47 42 ASP 48 43 TRP 49 44 THR 50 45 GLY 51 46 ARG 52 47 LEU 53 48 ARG 54 49 ILE 55 50 THR 56 51 SER 57 52 LYS 58 53 GLY 59 54 LYS 60 55 THR 61 56 ALA 62 57 TYR 63 58 ILE 64 59 LYS 65 60 LEU 66 61 GLU 67 62 ASP 68 63 LYS 69 64 VAL 70 65 SER 71 66 GLY 72 67 GLU 73 68 LEU 74 69 PHE 75 70 ALA 76 71 GLN 77 72 ALA 78 73 PRO 79 74 VAL 80 75 GLU 81 76 GLN 82 77 TYR 83 78 PRO 84 79 GLY 85 80 ILE 86 81 ALA 87 82 VAL 88 83 GLU 89 84 THR 90 85 VAL 91 86 THR 92 87 ASP 93 88 SER 94 89 SER 95 90 ARG 96 91 TYR 97 92 PHE 98 93 VAL 99 94 ILE 100 95 ARG 101 96 ILE 102 97 GLN 103 98 ASP 104 99 GLY 105 100 THR 106 101 GLY 107 102 ARG 108 103 SER 109 104 ALA 110 105 PHE 111 106 ILE 112 107 GLY 113 108 ILE 114 109 GLY 115 110 PHE 116 111 THR 117 112 ASP 118 113 ARG 119 114 GLY 120 115 ASP 121 116 ALA 122 117 PHE 123 118 ASP 124 119 PHE 125 120 ASN 126 121 VAL 127 122 SER 128 123 LEU 129 124 GLN 130 125 ASP 131 126 HIS 132 127 PHE 133 128 LYS 134 129 TRP 135 130 VAL 136 131 LYS 137 132 GLN 138 133 GLU 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 1798.892 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence ; SQITSQVXGQIGWRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 149 SER 2 150 GLN 3 151 ILE 4 152 THR 5 153 SER 6 154 GLN 7 155 VAL 8 156 TPO 9 157 GLY 10 158 GLN 11 159 ILE 12 160 GLY 13 161 TRP 14 162 ARG 15 163 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code TPO _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _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 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens NECAP1 $entity_2 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus . 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' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-98% 13C; U-98% 15N] NECAP1 1-133, 0.5 mM AP2 mu2 148-163, 70 mM [U-2H] sodium acetate, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-98% 13C; U-98% 15N]' $entity_2 0.5 mM 'natural abundance' 'sodium acetate' 70 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-98% 13C; U-98% 15N] NECAP1, 0.5 mM [U-98% 13C; U-98% 15N] AP2 mu2 148-163, 70 mM [U-2H] sodium acetate, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-98% 13C; U-98% 15N]' $entity_2 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 70 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name UNIO _Version 2.8.1 loop_ _Vendor _Address _Electronic_address Herrmann . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name Xplor-NIH _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name Amber _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _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_2D_1H-1H_NOESY_(reject_15N,13C_coupled_1H_in_F1,_accept_15N,13C_coupled_1H_in_F2)_tau(m)_150ms_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1, accept 15N,13C coupled 1H in F2) tau(m) 150ms' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_(reject_15N,13C_coupled_1H_in_F1_and_F2)_tau(m)_150ms_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1 and F2) tau(m) 150ms' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_(reject_15N,13C_coupled_1H_in_F2)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY (reject 15N,13C coupled 1H in F2)' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_(constant_time)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic (constant time)' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_(constant_time)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic (constant time)' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_(reject_15N,13C_coupled_1H_in_F1,_accept_13C_coupled_1H_in_F2)_tau(m)_150ms_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1, accept 13C coupled 1H in F2) tau(m) 150ms' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_(1H,13C,1H)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY (1H,13C,1H)' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_(13C,13C,1H)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY (13C,13C,1H)' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_tau(m)_150ms_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY tau(m) 150ms' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_tau(m)_150ms_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic tau(m) 150ms' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_tau(m)_150ms_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic tau(m) 150ms' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_tau(m)_150ms_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic tau(m) 150ms' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_tau(m)_150ms_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic tau(m) 150ms' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_(reject_15N,13C_coupled_1H_in_F1)_tau(m)_150ms_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_(reject_15N,13C_coupled_1H_in_F1)_tau(m)_150ms_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_(reject_15N,13C_coupled_1H_in_F1)_tau(m)_150ms_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_(reject_15N,13C_coupled_1H_in_F1)_tau(m)_150ms_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' _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' 70 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP C 13 protons ppm 0.0 external indirect . . . 0.251449530 TSP H 1 protons ppm 0.0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.0 TSP N 15 protons ppm 0.0 external 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1, accept 15N,13C coupled 1H in F2) tau(m) 150ms' '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1 and F2) tau(m) 150ms' '2D 1H-1H TOCSY (reject 15N,13C coupled 1H in F2)' '2D 1H-13C HSQC aliphatic (constant time)' '2D 1H-13C HSQC aromatic (constant time)' '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1, accept 13C coupled 1H in F2) tau(m) 150ms' '3D HBHA(CO)NH' '3D HNCACB' '3D HCCH-COSY (1H,13C,1H)' '3D HCCH-TOCSY (13C,13C,1H)' '3D 1H-15N NOESY tau(m) 150ms' '3D 1H-13C NOESY aliphatic tau(m) 150ms' '3D 1H-13C NOESY aromatic tau(m) 150ms' '3D 1H-13C NOESY aliphatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' '3D 1H-13C NOESY aromatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 1 GLY HA2 H 3.733 0.02 2 2 -4 1 GLY HA3 H 3.773 0.02 2 3 -4 1 GLY CA C 43.041 0.1 1 4 -3 2 SER HA H 4.737 0.02 1 5 -3 2 SER HB2 H 3.791 0.02 1 6 -3 2 SER HB3 H 3.791 0.02 1 7 -3 2 SER CA C 56.378 0.1 1 8 -3 2 SER CB C 63.168 0.1 1 9 -2 3 PRO HA H 4.353 0.02 1 10 -2 3 PRO HG2 H 1.937 0.02 1 11 -2 3 PRO HG3 H 1.937 0.02 1 12 -2 3 PRO HD2 H 3.748 0.02 2 13 -2 3 PRO HD3 H 3.661 0.02 2 14 -2 3 PRO CA C 63.560 0.1 1 15 -2 3 PRO CG C 27.212 0.1 1 16 -2 3 PRO CD C 50.707 0.1 1 17 -1 4 ASN H H 8.368 0.02 1 18 -1 4 ASN HA H 4.595 0.02 1 19 -1 4 ASN HB2 H 2.666 0.02 2 20 -1 4 ASN HB3 H 2.759 0.02 2 21 -1 4 ASN HD21 H 6.751 0.02 2 22 -1 4 ASN HD22 H 7.510 0.02 2 23 -1 4 ASN CA C 53.163 0.1 1 24 -1 4 ASN CB C 38.585 0.1 1 25 -1 4 ASN N N 118.116 0.1 1 26 -1 4 ASN ND2 N 112.763 0.1 1 27 0 5 SER H H 8.126 0.02 1 28 0 5 SER HA H 4.320 0.02 1 29 0 5 SER HB2 H 3.760 0.02 2 30 0 5 SER HB3 H 3.786 0.02 2 31 0 5 SER CA C 58.472 0.1 1 32 0 5 SER CB C 63.609 0.1 1 33 0 5 SER N N 116.068 0.1 1 34 1 6 MET H H 8.259 0.02 1 35 1 6 MET HA H 4.394 0.02 1 36 1 6 MET HG2 H 2.434 0.02 2 37 1 6 MET HG3 H 2.511 0.02 2 38 1 6 MET CA C 55.382 0.1 1 39 1 6 MET CG C 31.941 0.1 1 40 1 6 MET N N 121.786 0.1 1 41 2 7 ALA H H 8.138 0.02 1 42 2 7 ALA HA H 4.246 0.02 1 43 2 7 ALA HB H 1.310 0.02 1 44 2 7 ALA CA C 52.673 0.1 1 45 2 7 ALA CB C 18.967 0.1 1 46 2 7 ALA N N 124.694 0.1 1 47 3 8 THR H H 7.973 0.02 1 48 3 8 THR HA H 4.187 0.02 1 49 3 8 THR HB H 4.125 0.02 1 50 3 8 THR HG2 H 1.113 0.02 1 51 3 8 THR CA C 61.983 0.1 1 52 3 8 THR CB C 69.574 0.1 1 53 3 8 THR CG2 C 21.530 0.1 1 54 3 8 THR N N 113.026 0.1 1 55 4 9 GLU H H 8.288 0.02 1 56 4 9 GLU HA H 4.197 0.02 1 57 4 9 GLU HG2 H 2.120 0.02 1 58 4 9 GLU HG3 H 2.120 0.02 1 59 4 9 GLU CA C 56.527 0.1 1 60 4 9 GLU CG C 36.371 0.1 1 61 4 9 GLU N N 122.744 0.1 1 62 5 10 LEU H H 8.075 0.02 1 63 5 10 LEU HA H 4.203 0.02 1 64 5 10 LEU HB2 H 1.523 0.02 2 65 5 10 LEU HB3 H 1.402 0.02 2 66 5 10 LEU HG H 1.511 0.02 1 67 5 10 LEU HD1 H 0.814 0.02 1 68 5 10 LEU HD2 H 0.759 0.02 1 69 5 10 LEU CA C 55.062 0.1 1 70 5 10 LEU CB C 42.297 0.1 1 71 5 10 LEU CG C 26.943 0.1 1 72 5 10 LEU CD1 C 24.842 0.1 2 73 5 10 LEU CD2 C 23.234 0.1 2 74 5 10 LEU N N 122.481 0.1 1 75 6 11 GLU H H 8.085 0.02 1 76 6 11 GLU HA H 4.170 0.02 1 77 6 11 GLU HB2 H 1.809 0.02 1 78 6 11 GLU HB3 H 1.809 0.02 1 79 6 11 GLU HG2 H 2.043 0.02 1 80 6 11 GLU HG3 H 2.043 0.02 1 81 6 11 GLU CA C 56.034 0.1 1 82 6 11 GLU CB C 30.517 0.1 1 83 6 11 GLU CG C 36.289 0.1 1 84 6 11 GLU N N 120.492 0.1 1 85 7 12 TYR H H 7.960 0.02 1 86 7 12 TYR HA H 4.435 0.02 1 87 7 12 TYR HB2 H 2.895 0.02 1 88 7 12 TYR HB3 H 2.895 0.02 1 89 7 12 TYR HD1 H 7.012 0.02 1 90 7 12 TYR HD2 H 7.012 0.02 1 91 7 12 TYR HE1 H 6.749 0.02 1 92 7 12 TYR HE2 H 6.749 0.02 1 93 7 12 TYR CA C 57.544 0.1 1 94 7 12 TYR CB C 39.201 0.1 1 95 7 12 TYR CD1 C 133.160 0.1 1 96 7 12 TYR CD2 C 133.160 0.1 1 97 7 12 TYR CE1 C 118.098 0.1 1 98 7 12 TYR CE2 C 118.098 0.1 1 99 7 12 TYR N N 121.113 0.1 1 100 8 13 GLU H H 8.168 0.02 1 101 8 13 GLU HA H 4.795 0.02 1 102 8 13 GLU HB2 H 1.688 0.02 2 103 8 13 GLU HB3 H 1.882 0.02 2 104 8 13 GLU HG2 H 1.968 0.02 1 105 8 13 GLU HG3 H 1.968 0.02 1 106 8 13 GLU CA C 55.011 0.1 1 107 8 13 GLU CB C 31.744 0.1 1 108 8 13 GLU CG C 36.530 0.1 1 109 8 13 GLU N N 123.962 0.1 1 110 9 14 SER H H 8.548 0.02 1 111 9 14 SER HA H 4.558 0.02 1 112 9 14 SER HB2 H 3.703 0.02 1 113 9 14 SER HB3 H 3.703 0.02 1 114 9 14 SER CA C 57.379 0.1 1 115 9 14 SER CB C 64.530 0.1 1 116 9 14 SER N N 120.196 0.1 1 117 10 15 VAL H H 8.665 0.02 1 118 10 15 VAL HA H 4.043 0.02 1 119 10 15 VAL HB H 1.933 0.02 1 120 10 15 VAL HG1 H 0.761 0.02 2 121 10 15 VAL HG2 H 0.840 0.02 2 122 10 15 VAL CA C 62.917 0.1 1 123 10 15 VAL CB C 32.082 0.1 1 124 10 15 VAL CG1 C 21.755 0.1 2 125 10 15 VAL CG2 C 21.392 0.1 2 126 10 15 VAL N N 123.554 0.1 1 127 11 16 LEU H H 9.125 0.02 1 128 11 16 LEU HA H 4.242 0.02 1 129 11 16 LEU HB2 H 1.344 0.02 2 130 11 16 LEU HB3 H 1.185 0.02 2 131 11 16 LEU HG H 1.275 0.02 1 132 11 16 LEU HD1 H 0.395 0.02 2 133 11 16 LEU HD2 H 0.597 0.02 2 134 11 16 LEU CA C 55.819 0.1 1 135 11 16 LEU CB C 42.601 0.1 1 136 11 16 LEU CG C 27.317 0.1 1 137 11 16 LEU CD1 C 24.387 0.1 2 138 11 16 LEU CD2 C 22.099 0.1 2 139 11 16 LEU N N 126.863 0.1 1 140 12 17 CYS H H 7.370 0.02 1 141 12 17 CYS HA H 4.394 0.02 1 142 12 17 CYS HB2 H 3.119 0.02 2 143 12 17 CYS HB3 H 2.156 0.02 2 144 12 17 CYS CA C 58.500 0.1 1 145 12 17 CYS CB C 29.320 0.1 1 146 12 17 CYS N N 116.863 0.1 1 147 13 18 VAL H H 8.710 0.02 1 148 13 18 VAL HA H 4.837 0.02 1 149 13 18 VAL HB H 1.923 0.02 1 150 13 18 VAL HG1 H 0.826 0.02 2 151 13 18 VAL HG2 H 0.798 0.02 2 152 13 18 VAL CA C 61.556 0.1 1 153 13 18 VAL CB C 34.614 0.1 1 154 13 18 VAL CG1 C 21.387 0.1 2 155 13 18 VAL CG2 C 20.636 0.1 2 156 13 18 VAL N N 128.493 0.1 1 157 14 19 LYS H H 9.564 0.02 1 158 14 19 LYS HA H 5.164 0.02 1 159 14 19 LYS HB2 H 1.906 0.02 1 160 14 19 LYS HB3 H 1.906 0.02 1 161 14 19 LYS HG2 H 1.875 0.02 2 162 14 19 LYS HG3 H 1.720 0.02 2 163 14 19 LYS HD2 H 1.521 0.02 1 164 14 19 LYS HD3 H 1.521 0.02 1 165 14 19 LYS HE2 H 2.724 0.02 1 166 14 19 LYS HE3 H 2.724 0.02 1 167 14 19 LYS CA C 49.880 0.1 1 168 14 19 LYS CB C 34.424 0.1 1 169 14 19 LYS CG C 24.475 0.1 1 170 14 19 LYS CD C 29.204 0.1 1 171 14 19 LYS CE C 42.007 0.1 1 172 14 19 LYS N N 126.252 0.1 1 173 15 20 PRO HA H 4.370 0.02 1 174 15 20 PRO HB2 H 2.147 0.02 1 175 15 20 PRO HB3 H 1.908 0.02 2 176 15 20 PRO HG2 H 2.040 0.02 2 177 15 20 PRO HG3 H 2.040 0.02 2 178 15 20 PRO HD2 H 3.693 0.02 2 179 15 20 PRO HD3 H 3.893 0.02 2 180 15 20 PRO CA C 63.542 0.1 1 181 15 20 PRO CB C 32.815 0.1 1 182 15 20 PRO CG C 26.703 0.1 1 183 15 20 PRO CD C 51.188 0.1 1 184 16 21 ASP H H 7.813 0.02 1 185 16 21 ASP HA H 4.961 0.02 1 186 16 21 ASP HB2 H 2.514 0.02 1 187 16 21 ASP HB3 H 2.409 0.02 1 188 16 21 ASP CA C 54.133 0.1 1 189 16 21 ASP CB C 43.504 0.1 1 190 16 21 ASP N N 115.740 0.1 1 191 17 22 VAL H H 8.823 0.02 1 192 17 22 VAL HA H 4.279 0.02 1 193 17 22 VAL HB H 1.614 0.02 1 194 17 22 VAL HG1 H 0.506 0.02 2 195 17 22 VAL HG2 H 0.421 0.02 2 196 17 22 VAL CA C 60.613 0.1 1 197 17 22 VAL CB C 34.735 0.1 1 198 17 22 VAL CG1 C 20.827 0.1 2 199 17 22 VAL CG2 C 22.231 0.1 2 200 17 22 VAL N N 125.710 0.1 1 201 18 23 SER H H 7.993 0.02 1 202 18 23 SER HA H 4.980 0.02 1 203 18 23 SER HB2 H 3.554 0.02 2 204 18 23 SER HB3 H 3.394 0.02 2 205 18 23 SER CA C 57.732 0.1 1 206 18 23 SER CB C 66.021 0.1 1 207 18 23 SER N N 120.251 0.1 1 208 19 24 VAL H H 8.464 0.02 1 209 19 24 VAL HA H 5.038 0.02 1 210 19 24 VAL HB H 1.929 0.02 1 211 19 24 VAL HG1 H 0.822 0.02 2 212 19 24 VAL HG2 H 0.903 0.02 2 213 19 24 VAL CA C 60.178 0.1 1 214 19 24 VAL CB C 34.906 0.1 1 215 19 24 VAL CG1 C 21.135 0.1 2 216 19 24 VAL CG2 C 24.491 0.1 2 217 19 24 VAL N N 121.719 0.1 1 218 20 25 TYR H H 8.966 0.02 1 219 20 25 TYR HA H 4.794 0.02 1 220 20 25 TYR HB2 H 2.703 0.02 2 221 20 25 TYR HB3 H 1.746 0.02 2 222 20 25 TYR HD1 H 7.008 0.02 1 223 20 25 TYR HD2 H 7.008 0.02 1 224 20 25 TYR HE1 H 6.675 0.02 1 225 20 25 TYR HE2 H 6.675 0.02 1 226 20 25 TYR CA C 56.327 0.1 1 227 20 25 TYR CB C 41.392 0.1 1 228 20 25 TYR CD1 C 133.844 0.1 1 229 20 25 TYR CD2 C 133.844 0.1 1 230 20 25 TYR CE1 C 118.098 0.1 1 231 20 25 TYR CE2 C 118.098 0.1 1 232 20 25 TYR N N 125.065 0.1 1 233 21 26 ARG H H 8.734 0.02 1 234 21 26 ARG HA H 4.409 0.02 1 235 21 26 ARG HB2 H 1.726 0.02 2 236 21 26 ARG HB3 H 1.625 0.02 2 237 21 26 ARG HG2 H 1.413 0.02 2 238 21 26 ARG HG3 H 1.445 0.02 2 239 21 26 ARG CA C 55.939 0.1 1 240 21 26 ARG CB C 29.021 0.1 1 241 21 26 ARG CG C 27.240 0.1 1 242 21 26 ARG N N 124.075 0.1 1 243 22 27 ILE H H 7.917 0.02 1 244 22 27 ILE HB H 1.458 0.02 1 245 22 27 ILE HG12 H 0.545 0.02 2 246 22 27 ILE HG13 H 1.155 0.02 2 247 22 27 ILE HG2 H -0.408 0.02 1 248 22 27 ILE HD1 H 0.231 0.02 1 249 22 27 ILE CA C 58.746 0.1 1 250 22 27 ILE CB C 38.509 0.1 1 251 22 27 ILE CG1 C 25.038 0.1 1 252 22 27 ILE CG2 C 16.129 0.1 1 253 22 27 ILE CD1 C 14.707 0.1 1 254 22 27 ILE N N 119.940 0.1 1 255 23 28 PRO HA H 4.771 0.02 1 256 23 28 PRO HB2 H 1.945 0.02 2 257 23 28 PRO HB3 H 2.361 0.02 2 258 23 28 PRO HG2 H 2.134 0.02 2 259 23 28 PRO HG3 H 2.058 0.02 2 260 23 28 PRO HD2 H 3.753 0.02 2 261 23 28 PRO HD3 H 3.663 0.02 2 262 23 28 PRO CA C 61.199 0.1 1 263 23 28 PRO CB C 30.682 0.1 1 264 23 28 PRO CG C 27.088 0.1 1 265 23 28 PRO CD C 50.862 0.1 1 266 24 29 PRO HA H 4.410 0.02 1 267 24 29 PRO HB2 H 2.212 0.02 2 268 24 29 PRO HB3 H 1.758 0.02 2 269 24 29 PRO HG2 H 1.994 0.02 1 270 24 29 PRO HG3 H 1.994 0.02 1 271 24 29 PRO HD2 H 3.553 0.02 2 272 24 29 PRO HD3 H 3.770 0.02 2 273 24 29 PRO CA C 62.744 0.1 1 274 24 29 PRO CB C 31.920 0.1 1 275 24 29 PRO CG C 27.586 0.1 1 276 24 29 PRO CD C 50.308 0.1 1 277 25 30 ARG H H 8.139 0.02 1 278 25 30 ARG HA H 3.943 0.02 1 279 25 30 ARG HB2 H 1.434 0.02 1 280 25 30 ARG HB3 H 1.434 0.02 1 281 25 30 ARG HG2 H 1.096 0.02 1 282 25 30 ARG HG3 H 1.096 0.02 1 283 25 30 ARG HD2 H 2.794 0.02 2 284 25 30 ARG HD3 H 2.600 0.02 2 285 25 30 ARG CA C 56.184 0.1 1 286 25 30 ARG CB C 30.996 0.1 1 287 25 30 ARG CG C 26.560 0.1 1 288 25 30 ARG CD C 43.295 0.1 1 289 25 30 ARG N N 122.422 0.1 1 290 26 31 ALA H H 8.370 0.02 1 291 26 31 ALA HA H 4.295 0.02 1 292 26 31 ALA HB H 1.303 0.02 1 293 26 31 ALA CA C 51.761 0.1 1 294 26 31 ALA CB C 19.347 0.1 1 295 26 31 ALA N N 127.225 0.1 1 296 27 32 SER H H 8.155 0.02 1 297 27 32 SER HA H 4.149 0.02 1 298 27 32 SER HB2 H 3.763 0.02 1 299 27 32 SER HB3 H 3.763 0.02 1 300 27 32 SER CA C 58.520 0.1 1 301 27 32 SER CB C 63.167 0.1 1 302 27 32 SER N N 114.419 0.1 1 303 28 33 ASN H H 8.352 0.02 1 304 28 33 ASN HA H 4.438 0.02 1 305 28 33 ASN HB2 H 2.765 0.02 2 306 28 33 ASN HB3 H 2.644 0.02 2 307 28 33 ASN HD21 H 7.462 0.02 2 308 28 33 ASN HD22 H 6.719 0.02 2 309 28 33 ASN CA C 53.218 0.1 1 310 28 33 ASN CB C 37.715 0.1 1 311 28 33 ASN N N 117.958 0.1 1 312 28 33 ASN ND2 N 112.325 0.1 1 313 29 34 ARG H H 7.642 0.02 1 314 29 34 ARG HA H 4.218 0.02 1 315 29 34 ARG HB2 H 1.725 0.02 2 316 29 34 ARG HB3 H 1.579 0.02 2 317 29 34 ARG HG2 H 1.472 0.02 1 318 29 34 ARG HG3 H 1.472 0.02 1 319 29 34 ARG HD2 H 3.035 0.02 1 320 29 34 ARG HD3 H 3.035 0.02 1 321 29 34 ARG CA C 55.712 0.1 1 322 29 34 ARG CB C 31.535 0.1 1 323 29 34 ARG CG C 26.590 0.1 1 324 29 34 ARG CD C 43.142 0.1 1 325 29 34 ARG N N 118.610 0.1 1 326 30 35 GLY H H 8.094 0.02 1 327 30 35 GLY HA2 H 3.708 0.02 1 328 30 35 GLY HA3 H 3.708 0.02 1 329 30 35 GLY CA C 44.357 0.1 1 330 30 35 GLY N N 108.096 0.1 1 331 31 36 TYR H H 8.849 0.02 1 332 31 36 TYR HA H 4.433 0.02 1 333 31 36 TYR HB2 H 2.940 0.02 2 334 31 36 TYR HB3 H 2.791 0.02 2 335 31 36 TYR HD1 H 7.308 0.02 1 336 31 36 TYR HD2 H 7.308 0.02 1 337 31 36 TYR HE1 H 6.717 0.02 1 338 31 36 TYR HE2 H 6.717 0.02 1 339 31 36 TYR CA C 58.972 0.1 1 340 31 36 TYR CB C 41.475 0.1 1 341 31 36 TYR CD1 C 133.349 0.1 1 342 31 36 TYR CD2 C 133.349 0.1 1 343 31 36 TYR CE1 C 118.087 0.1 1 344 31 36 TYR CE2 C 118.087 0.1 1 345 31 36 TYR N N 120.132 0.1 1 346 32 37 ARG H H 8.357 0.02 1 347 32 37 ARG HA H 4.289 0.02 1 348 32 37 ARG HB2 H 1.362 0.02 2 349 32 37 ARG HB3 H 1.457 0.02 2 350 32 37 ARG HG2 H 1.185 0.02 2 351 32 37 ARG HG3 H 1.279 0.02 2 352 32 37 ARG HD2 H 2.888 0.02 1 353 32 37 ARG HD3 H 2.888 0.02 1 354 32 37 ARG CA C 55.374 0.1 1 355 32 37 ARG CB C 31.726 0.1 1 356 32 37 ARG CG C 26.890 0.1 1 357 32 37 ARG CD C 43.527 0.1 1 358 32 37 ARG N N 121.969 0.1 1 359 33 38 ALA H H 10.519 0.02 1 360 33 38 ALA HA H 1.459 0.02 1 361 33 38 ALA HB H -0.126 0.02 1 362 33 38 ALA CA C 52.944 0.1 1 363 33 38 ALA CB C 16.834 0.1 1 364 33 38 ALA N N 132.162 0.1 1 365 34 39 SER H H 8.918 0.02 1 366 34 39 SER HA H 3.671 0.02 1 367 34 39 SER HB2 H 3.534 0.02 2 368 34 39 SER HB3 H 3.661 0.02 2 369 34 39 SER CA C 60.475 0.1 1 370 34 39 SER CB C 62.764 0.1 1 371 34 39 SER N N 110.281 0.1 1 372 35 40 ASP H H 7.055 0.02 1 373 35 40 ASP HA H 4.562 0.02 1 374 35 40 ASP HB2 H 2.827 0.02 1 375 35 40 ASP HB3 H 2.827 0.02 1 376 35 40 ASP CA C 54.933 0.1 1 377 35 40 ASP CB C 41.032 0.1 1 378 35 40 ASP N N 119.087 0.1 1 379 36 41 TRP H H 7.844 0.02 1 380 36 41 TRP HA H 4.775 0.02 1 381 36 41 TRP HB2 H 2.920 0.02 1 382 36 41 TRP HB3 H 2.771 0.02 1 383 36 41 TRP HD1 H 6.506 0.02 1 384 36 41 TRP HE1 H 9.664 0.02 1 385 36 41 TRP HE3 H 6.411 0.02 1 386 36 41 TRP HZ2 H 6.554 0.02 1 387 36 41 TRP HZ3 H 6.819 0.02 1 388 36 41 TRP HH2 H 6.863 0.02 1 389 36 41 TRP CA C 53.679 0.1 1 390 36 41 TRP CB C 29.301 0.1 1 391 36 41 TRP CD1 C 123.931 0.1 1 392 36 41 TRP CE3 C 120.888 0.1 1 393 36 41 TRP CZ2 C 113.069 0.1 1 394 36 41 TRP CZ3 C 120.364 0.1 1 395 36 41 TRP CH2 C 124.567 0.1 1 396 36 41 TRP N N 124.096 0.1 1 397 36 41 TRP NE1 N 126.632 0.1 1 398 37 42 LYS H H 8.870 0.02 1 399 37 42 LYS HA H 4.510 0.02 1 400 37 42 LYS HB2 H 1.880 0.02 1 401 37 42 LYS HB3 H 1.880 0.02 1 402 37 42 LYS HG2 H 1.442 0.02 2 403 37 42 LYS HG3 H 1.507 0.02 2 404 37 42 LYS HD2 H 1.685 0.02 1 405 37 42 LYS HD3 H 1.685 0.02 1 406 37 42 LYS HE2 H 2.997 0.02 1 407 37 42 LYS HE3 H 2.997 0.02 1 408 37 42 LYS CA C 54.334 0.1 1 409 37 42 LYS CB C 29.252 0.1 1 410 37 42 LYS CG C 24.517 0.1 1 411 37 42 LYS CD C 29.062 0.1 1 412 37 42 LYS CE C 41.884 0.1 1 413 37 42 LYS N N 122.647 0.1 1 414 38 43 LEU H H 7.425 0.02 1 415 38 43 LEU HA H 3.903 0.02 1 416 38 43 LEU HB2 H 1.480 0.02 2 417 38 43 LEU HB3 H 1.152 0.02 2 418 38 43 LEU HD1 H 0.187 0.02 2 419 38 43 LEU HD2 H -0.124 0.02 2 420 38 43 LEU CA C 57.563 0.1 1 421 38 43 LEU CB C 41.777 0.1 1 422 38 43 LEU CD1 C 24.655 0.1 2 423 38 43 LEU CD2 C 22.552 0.1 2 424 38 43 LEU N N 120.016 0.1 1 425 39 44 ASP H H 8.748 0.02 1 426 39 44 ASP HA H 4.522 0.02 1 427 39 44 ASP HB2 H 2.738 0.02 2 428 39 44 ASP HB3 H 2.619 0.02 2 429 39 44 ASP CA C 53.862 0.1 1 430 39 44 ASP CB C 40.047 0.1 1 431 39 44 ASP N N 114.594 0.1 1 432 40 45 GLN H H 7.976 0.02 1 433 40 45 GLN HA H 4.759 0.02 1 434 40 45 GLN HB2 H 1.756 0.02 2 435 40 45 GLN HB3 H 2.009 0.02 2 436 40 45 GLN HG2 H 2.139 0.02 1 437 40 45 GLN HG3 H 2.139 0.02 1 438 40 45 GLN HE21 H 7.527 0.02 2 439 40 45 GLN HE22 H 6.734 0.02 2 440 40 45 GLN CA C 52.899 0.1 1 441 40 45 GLN CB C 30.010 0.1 1 442 40 45 GLN CG C 33.429 0.1 1 443 40 45 GLN N N 119.208 0.1 1 444 40 45 GLN NE2 N 112.179 0.1 1 445 41 46 PRO HA H 4.059 0.02 1 446 41 46 PRO HB2 H 1.572 0.02 2 447 41 46 PRO HB3 H 1.568 0.02 2 448 41 46 PRO HG2 H 1.853 0.02 2 449 41 46 PRO HG3 H 1.753 0.02 2 450 41 46 PRO HD2 H 3.427 0.02 2 451 41 46 PRO HD3 H 3.499 0.02 2 452 41 46 PRO CA C 63.353 0.1 1 453 41 46 PRO CB C 31.744 0.1 1 454 41 46 PRO CG C 26.895 0.1 1 455 41 46 PRO CD C 50.095 0.1 1 456 42 47 ASP H H 8.558 0.02 1 457 42 47 ASP HA H 4.387 0.02 1 458 42 47 ASP HB2 H 2.568 0.02 2 459 42 47 ASP HB3 H 2.152 0.02 2 460 42 47 ASP CA C 56.713 0.1 1 461 42 47 ASP CB C 43.036 0.1 1 462 42 47 ASP N N 122.835 0.1 1 463 43 48 TRP H H 7.605 0.02 1 464 43 48 TRP HA H 4.232 0.02 1 465 43 48 TRP HB2 H 2.948 0.02 1 466 43 48 TRP HB3 H 1.943 0.02 1 467 43 48 TRP HD1 H 6.788 0.02 1 468 43 48 TRP HE1 H 10.107 0.02 1 469 43 48 TRP HE3 H 6.568 0.02 1 470 43 48 TRP HZ2 H 6.783 0.02 1 471 43 48 TRP HZ3 H 6.298 0.02 1 472 43 48 TRP HH2 H 7.001 0.02 1 473 43 48 TRP CA C 57.964 0.1 1 474 43 48 TRP CB C 31.067 0.1 1 475 43 48 TRP CD1 C 127.461 0.1 1 476 43 48 TRP CE3 C 119.382 0.1 1 477 43 48 TRP CZ2 C 113.200 0.1 1 478 43 48 TRP CZ3 C 120.875 0.1 1 479 43 48 TRP CH2 C 123.599 0.1 1 480 43 48 TRP N N 118.047 0.1 1 481 43 48 TRP NE1 N 129.780 0.1 1 482 44 49 THR H H 6.598 0.02 1 483 44 49 THR HA H 4.606 0.02 1 484 44 49 THR HB H 3.684 0.02 1 485 44 49 THR HG2 H 0.853 0.02 1 486 44 49 THR CA C 59.929 0.1 1 487 44 49 THR CB C 71.731 0.1 1 488 44 49 THR CG2 C 21.330 0.1 1 489 44 49 THR N N 117.462 0.1 1 490 45 50 GLY H H 7.503 0.02 1 491 45 50 GLY HA2 H 3.467 0.02 1 492 45 50 GLY HA3 H 3.362 0.02 1 493 45 50 GLY CA C 46.880 0.1 1 494 45 50 GLY N N 110.069 0.1 1 495 46 51 ARG H H 8.937 0.02 1 496 46 51 ARG HA H 4.743 0.02 1 497 46 51 ARG HB2 H 1.949 0.02 2 498 46 51 ARG HB3 H 1.723 0.02 2 499 46 51 ARG HG2 H 1.494 0.02 1 500 46 51 ARG HG3 H 1.494 0.02 1 501 46 51 ARG HD2 H 3.140 0.02 2 502 46 51 ARG HD3 H 2.979 0.02 2 503 46 51 ARG CA C 54.233 0.1 1 504 46 51 ARG CB C 33.386 0.1 1 505 46 51 ARG CG C 27.242 0.1 1 506 46 51 ARG CD C 44.028 0.1 1 507 46 51 ARG N N 121.674 0.1 1 508 47 52 LEU H H 8.775 0.02 1 509 47 52 LEU HA H 5.573 0.02 1 510 47 52 LEU HB2 H 1.497 0.02 1 511 47 52 LEU HB3 H 1.497 0.02 1 512 47 52 LEU HG H 1.582 0.02 1 513 47 52 LEU HD1 H 0.842 0.02 2 514 47 52 LEU HD2 H 0.743 0.02 2 515 47 52 LEU CA C 53.394 0.1 1 516 47 52 LEU CB C 46.758 0.1 1 517 47 52 LEU CG C 26.766 0.1 1 518 47 52 LEU CD1 C 25.934 0.1 2 519 47 52 LEU CD2 C 27.798 0.1 2 520 47 52 LEU N N 123.398 0.1 1 521 48 53 ARG H H 9.401 0.02 1 522 48 53 ARG HA H 5.380 0.02 1 523 48 53 ARG HB2 H 1.652 0.02 2 524 48 53 ARG HB3 H 1.525 0.02 2 525 48 53 ARG HG2 H 1.566 0.02 1 526 48 53 ARG HG3 H 1.566 0.02 1 527 48 53 ARG HD2 H 3.131 0.02 2 528 48 53 ARG HD3 H 2.945 0.02 2 529 48 53 ARG HE H 9.132 0.02 1 530 48 53 ARG CA C 55.050 0.1 1 531 48 53 ARG CB C 35.279 0.1 1 532 48 53 ARG CG C 28.508 0.1 1 533 48 53 ARG CD C 44.088 0.1 1 534 48 53 ARG N N 124.489 0.1 1 535 48 53 ARG NE N 86.027 0.1 1 536 49 54 ILE H H 8.873 0.02 1 537 49 54 ILE HA H 5.481 0.02 1 538 49 54 ILE HB H 1.509 0.02 1 539 49 54 ILE HG12 H 0.832 0.02 2 540 49 54 ILE HG13 H 1.494 0.02 2 541 49 54 ILE HG2 H 0.584 0.02 1 542 49 54 ILE HD1 H 0.585 0.02 1 543 49 54 ILE CA C 59.416 0.1 1 544 49 54 ILE CB C 39.197 0.1 1 545 49 54 ILE CG1 C 27.124 0.1 1 546 49 54 ILE CG2 C 17.816 0.1 1 547 49 54 ILE CD1 C 13.621 0.1 1 548 49 54 ILE N N 121.570 0.1 1 549 50 55 THR H H 9.218 0.02 1 550 50 55 THR HA H 5.402 0.02 1 551 50 55 THR HB H 4.236 0.02 1 552 50 55 THR HG2 H 0.873 0.02 1 553 50 55 THR CA C 58.963 0.1 1 554 50 55 THR CB C 70.659 0.1 1 555 50 55 THR CG2 C 22.057 0.1 1 556 50 55 THR N N 119.669 0.1 1 557 51 56 SER H H 8.866 0.02 1 558 51 56 SER HA H 5.084 0.02 1 559 51 56 SER HB2 H 3.152 0.02 1 560 51 56 SER HB3 H 3.152 0.02 1 561 51 56 SER CA C 57.067 0.1 1 562 51 56 SER CB C 65.956 0.1 1 563 51 56 SER N N 111.457 0.1 1 564 52 57 LYS H H 8.426 0.02 1 565 52 57 LYS HA H 4.584 0.02 1 566 52 57 LYS HB2 H 1.889 0.02 2 567 52 57 LYS HB3 H 1.647 0.02 2 568 52 57 LYS HG2 H 1.247 0.02 1 569 52 57 LYS HG3 H 1.247 0.02 1 570 52 57 LYS HD2 H 1.499 0.02 1 571 52 57 LYS HD3 H 1.499 0.02 1 572 52 57 LYS HE2 H 2.726 0.02 1 573 52 57 LYS HE3 H 2.726 0.02 1 574 52 57 LYS CA C 56.482 0.1 1 575 52 57 LYS CB C 34.417 0.1 1 576 52 57 LYS CG C 25.083 0.1 1 577 52 57 LYS CD C 29.355 0.1 1 578 52 57 LYS CE C 41.631 0.1 1 579 52 57 LYS N N 123.471 0.1 1 580 53 58 GLY H H 8.925 0.02 1 581 53 58 GLY HA2 H 4.086 0.02 2 582 53 58 GLY HA3 H 3.646 0.02 2 583 53 58 GLY CA C 46.491 0.1 1 584 53 58 GLY N N 115.878 0.1 1 585 54 59 LYS H H 8.783 0.02 1 586 54 59 LYS HA H 4.151 0.02 1 587 54 59 LYS HB2 H 1.774 0.02 2 588 54 59 LYS HB3 H 1.959 0.02 2 589 54 59 LYS HG2 H 1.271 0.02 1 590 54 59 LYS HG3 H 1.271 0.02 1 591 54 59 LYS HD2 H 1.578 0.02 1 592 54 59 LYS HD3 H 1.578 0.02 1 593 54 59 LYS HE2 H 2.855 0.02 1 594 54 59 LYS HE3 H 2.855 0.02 1 595 54 59 LYS CA C 57.465 0.1 1 596 54 59 LYS CB C 32.514 0.1 1 597 54 59 LYS CG C 25.083 0.1 1 598 54 59 LYS CD C 29.032 0.1 1 599 54 59 LYS CE C 41.815 0.1 1 600 54 59 LYS N N 124.945 0.1 1 601 55 60 THR H H 7.713 0.02 1 602 55 60 THR HA H 4.282 0.02 1 603 55 60 THR HB H 3.842 0.02 1 604 55 60 THR HG2 H 0.603 0.02 1 605 55 60 THR CA C 63.481 0.1 1 606 55 60 THR CB C 69.948 0.1 1 607 55 60 THR CG2 C 21.772 0.1 1 608 55 60 THR N N 118.147 0.1 1 609 56 61 ALA H H 8.173 0.02 1 610 56 61 ALA HA H 4.952 0.02 1 611 56 61 ALA HB H 0.714 0.02 1 612 56 61 ALA CA C 49.161 0.1 1 613 56 61 ALA CB C 20.088 0.1 1 614 56 61 ALA N N 126.937 0.1 1 615 57 62 TYR H H 9.166 0.02 1 616 57 62 TYR HA H 4.776 0.02 1 617 57 62 TYR HB2 H 2.939 0.02 2 618 57 62 TYR HB3 H 2.222 0.02 2 619 57 62 TYR HD1 H 6.619 0.02 1 620 57 62 TYR HD2 H 6.619 0.02 1 621 57 62 TYR HE1 H 6.567 0.02 1 622 57 62 TYR HE2 H 6.567 0.02 1 623 57 62 TYR CA C 56.940 0.1 1 624 57 62 TYR CB C 40.550 0.1 1 625 57 62 TYR CD1 C 132.447 0.1 1 626 57 62 TYR CD2 C 132.447 0.1 1 627 57 62 TYR CE1 C 117.658 0.1 1 628 57 62 TYR CE2 C 117.658 0.1 1 629 57 62 TYR N N 117.769 0.1 1 630 58 63 ILE H H 8.556 0.02 1 631 58 63 ILE HA H 4.340 0.02 1 632 58 63 ILE HB H 1.980 0.02 1 633 58 63 ILE HG12 H 1.679 0.02 1 634 58 63 ILE HG13 H 1.679 0.02 1 635 58 63 ILE HG2 H 0.831 0.02 1 636 58 63 ILE HD1 H 0.875 0.02 1 637 58 63 ILE CA C 61.056 0.1 1 638 58 63 ILE CB C 38.345 0.1 1 639 58 63 ILE CG1 C 27.541 0.1 1 640 58 63 ILE CG2 C 17.752 0.1 1 641 58 63 ILE CD1 C 15.239 0.1 1 642 58 63 ILE N N 122.356 0.1 1 643 59 64 LYS H H 9.563 0.02 1 644 59 64 LYS HA H 4.587 0.02 1 645 59 64 LYS HB2 H 1.490 0.02 2 646 59 64 LYS HB3 H 1.834 0.02 2 647 59 64 LYS HG2 H 1.250 0.02 1 648 59 64 LYS HG3 H 1.250 0.02 1 649 59 64 LYS HD2 H 1.513 0.02 1 650 59 64 LYS HD3 H 1.513 0.02 1 651 59 64 LYS HE2 H 2.730 0.02 1 652 59 64 LYS HE3 H 2.730 0.02 1 653 59 64 LYS CA C 56.170 0.1 1 654 59 64 LYS CB C 34.417 0.1 1 655 59 64 LYS CG C 25.256 0.1 1 656 59 64 LYS CD C 29.386 0.1 1 657 59 64 LYS CE C 41.997 0.1 1 658 59 64 LYS N N 127.185 0.1 1 659 60 65 LEU H H 8.483 0.02 1 660 60 65 LEU HA H 5.310 0.02 1 661 60 65 LEU HB2 H 1.693 0.02 1 662 60 65 LEU HB3 H 1.315 0.02 1 663 60 65 LEU HG H 1.397 0.02 1 664 60 65 LEU HD1 H 0.729 0.02 2 665 60 65 LEU HD2 H 0.600 0.02 2 666 60 65 LEU CA C 53.032 0.1 1 667 60 65 LEU CB C 40.956 0.1 1 668 60 65 LEU CG C 26.782 0.1 1 669 60 65 LEU CD1 C 24.333 0.1 2 670 60 65 LEU CD2 C 26.117 0.1 2 671 60 65 LEU N N 124.239 0.1 1 672 61 66 GLU H H 9.215 0.02 1 673 61 66 GLU HA H 5.106 0.02 1 674 61 66 GLU HB2 H 1.692 0.02 2 675 61 66 GLU HB3 H 1.557 0.02 2 676 61 66 GLU HG2 H 1.967 0.02 1 677 61 66 GLU HG3 H 1.967 0.02 1 678 61 66 GLU CA C 53.732 0.1 1 679 61 66 GLU CB C 33.834 0.1 1 680 61 66 GLU CG C 36.243 0.1 1 681 61 66 GLU N N 123.953 0.1 1 682 62 67 ASP H H 8.891 0.02 1 683 62 67 ASP HA H 4.753 0.02 1 684 62 67 ASP HB2 H 2.945 0.02 2 685 62 67 ASP HB3 H 2.800 0.02 2 686 62 67 ASP CA C 55.085 0.1 1 687 62 67 ASP CB C 44.035 0.1 1 688 62 67 ASP N N 122.710 0.1 1 689 63 68 LYS H H 8.947 0.02 1 690 63 68 LYS HA H 3.788 0.02 1 691 63 68 LYS HB2 H 1.750 0.02 2 692 63 68 LYS HB3 H 1.715 0.02 2 693 63 68 LYS HG3 H 1.385 0.02 1 694 63 68 LYS HD2 H 1.585 0.02 2 695 63 68 LYS HD3 H 1.472 0.02 2 696 63 68 LYS HE2 H 2.855 0.02 2 697 63 68 LYS HE3 H 2.693 0.02 2 698 63 68 LYS CA C 58.994 0.1 1 699 63 68 LYS CB C 33.113 0.1 1 700 63 68 LYS CG C 25.091 0.1 1 701 63 68 LYS CD C 29.395 0.1 1 702 63 68 LYS CE C 41.927 0.1 1 703 63 68 LYS N N 124.627 0.1 1 704 64 69 VAL H H 8.505 0.02 1 705 64 69 VAL HA H 3.905 0.02 1 706 64 69 VAL HB H 2.065 0.02 1 707 64 69 VAL HG1 H 0.818 0.02 2 708 64 69 VAL HG2 H 0.847 0.02 2 709 64 69 VAL CA C 64.417 0.1 1 710 64 69 VAL CB C 32.488 0.1 1 711 64 69 VAL CG1 C 20.827 0.1 2 712 64 69 VAL CG2 C 21.793 0.1 2 713 64 69 VAL N N 119.107 0.1 1 714 65 70 SER H H 9.038 0.02 1 715 65 70 SER HA H 4.377 0.02 1 716 65 70 SER HB2 H 4.034 0.02 2 717 65 70 SER HB3 H 3.776 0.02 2 718 65 70 SER CA C 58.494 0.1 1 719 65 70 SER CB C 65.282 0.1 1 720 65 70 SER N N 114.611 0.1 1 721 66 71 GLY H H 7.826 0.02 1 722 66 71 GLY HA2 H 4.042 0.02 2 723 66 71 GLY HA3 H 3.694 0.02 2 724 66 71 GLY CA C 45.824 0.1 1 725 66 71 GLY N N 111.250 0.1 1 726 67 72 GLU H H 7.815 0.02 1 727 67 72 GLU HA H 3.963 0.02 1 728 67 72 GLU HB2 H 1.842 0.02 1 729 67 72 GLU HB3 H 1.842 0.02 1 730 67 72 GLU HG2 H 2.181 0.02 2 731 67 72 GLU HG3 H 2.107 0.02 2 732 67 72 GLU CA C 56.730 0.1 1 733 67 72 GLU CB C 30.501 0.1 1 734 67 72 GLU CG C 36.279 0.1 1 735 67 72 GLU N N 119.817 0.1 1 736 68 73 LEU H H 8.670 0.02 1 737 68 73 LEU HA H 4.126 0.02 1 738 68 73 LEU HB2 H 1.699 0.02 2 739 68 73 LEU HB3 H 1.516 0.02 2 740 68 73 LEU HG H 1.088 0.02 1 741 68 73 LEU HD1 H 0.679 0.02 2 742 68 73 LEU HD2 H 0.854 0.02 2 743 68 73 LEU CA C 56.139 0.1 1 744 68 73 LEU CB C 42.375 0.1 1 745 68 73 LEU CG C 26.566 0.1 1 746 68 73 LEU CD1 C 25.855 0.1 2 747 68 73 LEU CD2 C 24.021 0.1 2 748 68 73 LEU N N 126.987 0.1 1 749 69 74 PHE H H 9.557 0.02 1 750 69 74 PHE HA H 4.272 0.02 1 751 69 74 PHE HB2 H 1.845 0.02 2 752 69 74 PHE HB3 H 2.700 0.02 2 753 69 74 PHE HD1 H 6.143 0.02 1 754 69 74 PHE HD2 H 6.143 0.02 1 755 69 74 PHE HE1 H 6.529 0.02 1 756 69 74 PHE HE2 H 6.529 0.02 1 757 69 74 PHE HZ H 6.622 0.02 1 758 69 74 PHE CA C 58.826 0.1 1 759 69 74 PHE CB C 40.101 0.1 1 760 69 74 PHE CD1 C 130.969 0.1 1 761 69 74 PHE CD2 C 130.969 0.1 1 762 69 74 PHE CE1 C 129.593 0.1 1 763 69 74 PHE CE2 C 129.593 0.1 1 764 69 74 PHE CZ C 128.049 0.1 1 765 69 74 PHE N N 131.564 0.1 1 766 70 75 ALA H H 7.601 0.02 1 767 70 75 ALA HA H 4.072 0.02 1 768 70 75 ALA HB H 0.860 0.02 1 769 70 75 ALA CA C 51.397 0.1 1 770 70 75 ALA CB C 22.557 0.1 1 771 70 75 ALA N N 116.482 0.1 1 772 71 76 GLN H H 8.833 0.02 1 773 71 76 GLN HA H 5.607 0.02 1 774 71 76 GLN HB2 H 1.870 0.02 2 775 71 76 GLN HB3 H 2.016 0.02 2 776 71 76 GLN HG2 H 2.212 0.02 2 777 71 76 GLN HG3 H 2.022 0.02 2 778 71 76 GLN HE21 H 7.483 0.02 2 779 71 76 GLN HE22 H 6.310 0.02 2 780 71 76 GLN CA C 53.634 0.1 1 781 71 76 GLN CB C 33.655 0.1 1 782 71 76 GLN CG C 32.800 0.1 1 783 71 76 GLN N N 115.666 0.1 1 784 71 76 GLN NE2 N 109.106 0.1 1 785 72 77 ALA H H 9.147 0.02 1 786 72 77 ALA HA H 5.376 0.02 1 787 72 77 ALA HB H 1.162 0.02 1 788 72 77 ALA CA C 48.043 0.1 1 789 72 77 ALA CB C 23.119 0.1 1 790 72 77 ALA N N 125.121 0.1 1 791 73 78 PRO HA H 4.471 0.02 1 792 73 78 PRO HB2 H 2.018 0.02 2 793 73 78 PRO HB3 H 1.716 0.02 2 794 73 78 PRO HG2 H 2.162 0.02 2 795 73 78 PRO HG3 H 1.955 0.02 2 796 73 78 PRO HD2 H 3.936 0.02 2 797 73 78 PRO HD3 H 3.886 0.02 2 798 73 78 PRO CA C 61.708 0.1 1 799 73 78 PRO CB C 31.959 0.1 1 800 73 78 PRO CG C 27.592 0.1 1 801 73 78 PRO CD C 51.252 0.1 1 802 74 79 VAL H H 9.466 0.02 1 803 74 79 VAL HA H 3.947 0.02 1 804 74 79 VAL HB H 1.933 0.02 1 805 74 79 VAL HG1 H 0.691 0.02 2 806 74 79 VAL HG2 H 0.783 0.02 2 807 74 79 VAL CA C 62.088 0.1 1 808 74 79 VAL CB C 33.252 0.1 1 809 74 79 VAL CG1 C 20.185 0.1 2 810 74 79 VAL CG2 C 22.746 0.1 2 811 74 79 VAL N N 126.661 0.1 1 812 75 80 GLU H H 8.787 0.02 1 813 75 80 GLU HA H 4.672 0.02 1 814 75 80 GLU HB2 H 2.152 0.02 2 815 75 80 GLU HB3 H 1.844 0.02 2 816 75 80 GLU HG2 H 2.096 0.02 2 817 75 80 GLU HG3 H 2.180 0.02 2 818 75 80 GLU CA C 56.462 0.1 1 819 75 80 GLU CB C 31.091 0.1 1 820 75 80 GLU CG C 36.484 0.1 1 821 75 80 GLU N N 124.019 0.1 1 822 76 81 GLN H H 7.037 0.02 1 823 76 81 GLN HA H 3.810 0.02 1 824 76 81 GLN HB2 H 1.823 0.02 1 825 76 81 GLN HB3 H 1.823 0.02 1 826 76 81 GLN HG2 H 2.116 0.02 1 827 76 81 GLN HG3 H 2.116 0.02 1 828 76 81 GLN HE21 H 7.468 0.02 2 829 76 81 GLN HE22 H 6.807 0.02 2 830 76 81 GLN CA C 54.832 0.1 1 831 76 81 GLN CB C 31.447 0.1 1 832 76 81 GLN CG C 33.408 0.1 1 833 76 81 GLN N N 115.698 0.1 1 834 76 81 GLN NE2 N 111.990 0.1 1 835 77 82 TYR H H 7.477 0.02 1 836 77 82 TYR HA H 4.162 0.02 1 837 77 82 TYR HB2 H 2.145 0.02 2 838 77 82 TYR HB3 H 1.994 0.02 2 839 77 82 TYR HD1 H 6.755 0.02 1 840 77 82 TYR HD2 H 6.755 0.02 1 841 77 82 TYR HE1 H 6.664 0.02 1 842 77 82 TYR HE2 H 6.664 0.02 1 843 77 82 TYR CA C 55.697 0.1 1 844 77 82 TYR CB C 42.437 0.1 1 845 77 82 TYR CD1 C 132.075 0.1 1 846 77 82 TYR CD2 C 132.075 0.1 1 847 77 82 TYR CE1 C 118.614 0.1 1 848 77 82 TYR CE2 C 118.614 0.1 1 849 77 82 TYR N N 123.341 0.1 1 850 78 83 PRO HA H 3.712 0.02 1 851 78 83 PRO HB2 H 1.954 0.02 2 852 78 83 PRO HB3 H 1.754 0.02 2 853 78 83 PRO HG2 H 1.627 0.02 2 854 78 83 PRO HG3 H 1.391 0.02 2 855 78 83 PRO HD2 H 3.113 0.02 2 856 78 83 PRO HD3 H 3.294 0.02 2 857 78 83 PRO CA C 62.858 0.1 1 858 78 83 PRO CB C 34.075 0.1 1 859 78 83 PRO CG C 25.279 0.1 1 860 78 83 PRO CD C 49.907 0.1 1 861 79 84 GLY H H 8.705 0.02 1 862 79 84 GLY HA2 H 3.991 0.02 2 863 79 84 GLY HA3 H 3.861 0.02 2 864 79 84 GLY CA C 45.923 0.1 1 865 79 84 GLY N N 109.028 0.1 1 866 80 85 ILE H H 7.971 0.02 1 867 80 85 ILE HA H 4.126 0.02 1 868 80 85 ILE HB H 1.944 0.02 1 869 80 85 ILE HG12 H 1.336 0.02 1 870 80 85 ILE HG13 H 1.523 0.02 1 871 80 85 ILE HG2 H 0.921 0.02 1 872 80 85 ILE HD1 H 0.922 0.02 1 873 80 85 ILE CA C 62.033 0.1 1 874 80 85 ILE CB C 39.151 0.1 1 875 80 85 ILE CG1 C 28.129 0.1 1 876 80 85 ILE CG2 C 17.574 0.1 1 877 80 85 ILE CD1 C 14.167 0.1 1 878 80 85 ILE N N 115.827 0.1 1 879 81 86 ALA H H 8.584 0.02 1 880 81 86 ALA HA H 4.269 0.02 1 881 81 86 ALA HB H 1.681 0.02 1 882 81 86 ALA CA C 54.458 0.1 1 883 81 86 ALA CB C 21.551 0.1 1 884 81 86 ALA N N 121.061 0.1 1 885 82 87 VAL H H 7.257 0.02 1 886 82 87 VAL HA H 4.916 0.02 1 887 82 87 VAL HB H 2.202 0.02 1 888 82 87 VAL HG1 H 0.900 0.02 2 889 82 87 VAL HG2 H 1.013 0.02 2 890 82 87 VAL CA C 61.229 0.1 1 891 82 87 VAL CB C 35.292 0.1 1 892 82 87 VAL CG1 C 21.313 0.1 2 893 82 87 VAL CG2 C 21.213 0.1 2 894 82 87 VAL N N 112.120 0.1 1 895 83 88 GLU H H 9.493 0.02 1 896 83 88 GLU HA H 5.125 0.02 1 897 83 88 GLU HB2 H 2.087 0.02 2 898 83 88 GLU HB3 H 2.194 0.02 2 899 83 88 GLU HG2 H 2.576 0.02 1 900 83 88 GLU HG3 H 2.576 0.02 1 901 83 88 GLU CA C 54.900 0.1 1 902 83 88 GLU CB C 33.868 0.1 1 903 83 88 GLU CG C 36.674 0.1 1 904 83 88 GLU N N 126.722 0.1 1 905 84 89 THR H H 8.505 0.02 1 906 84 89 THR HA H 4.437 0.02 1 907 84 89 THR HB H 4.698 0.02 1 908 84 89 THR HG2 H 1.480 0.02 1 909 84 89 THR CA C 61.750 0.1 1 910 84 89 THR CB C 69.898 0.1 1 911 84 89 THR CG2 C 22.334 0.1 1 912 84 89 THR N N 114.888 0.1 1 913 85 90 VAL H H 7.461 0.02 1 914 85 90 VAL HA H 4.728 0.02 1 915 85 90 VAL HB H 2.146 0.02 1 916 85 90 VAL HG1 H 0.902 0.02 2 917 85 90 VAL HG2 H 0.560 0.02 2 918 85 90 VAL CA C 60.575 0.1 1 919 85 90 VAL CB C 32.463 0.1 1 920 85 90 VAL CG1 C 21.434 0.1 2 921 85 90 VAL CG2 C 21.540 0.1 2 922 85 90 VAL N N 112.085 0.1 1 923 86 91 THR H H 8.516 0.02 1 924 86 91 THR HA H 4.171 0.02 1 925 86 91 THR HB H 4.257 0.02 1 926 86 91 THR HG2 H 1.224 0.02 1 927 86 91 THR CA C 63.350 0.1 1 928 86 91 THR CB C 69.912 0.1 1 929 86 91 THR CG2 C 21.793 0.1 1 930 86 91 THR N N 107.502 0.1 1 931 87 92 ASP H H 9.077 0.02 1 932 87 92 ASP HA H 4.348 0.02 1 933 87 92 ASP HB2 H 2.692 0.02 2 934 87 92 ASP HB3 H 2.188 0.02 2 935 87 92 ASP CA C 52.389 0.1 1 936 87 92 ASP CB C 40.701 0.1 1 937 87 92 ASP N N 117.856 0.1 1 938 88 93 SER H H 6.878 0.02 1 939 88 93 SER HA H 4.632 0.02 1 940 88 93 SER HB2 H 2.936 0.02 2 941 88 93 SER HB3 H 3.917 0.02 2 942 88 93 SER CA C 57.555 0.1 1 943 88 93 SER CB C 64.418 0.1 1 944 88 93 SER N N 111.168 0.1 1 945 89 94 SER HA H 4.541 0.02 1 946 89 94 SER HB2 H 3.977 0.02 2 947 89 94 SER HB3 H 4.037 0.02 2 948 89 94 SER CA C 59.188 0.1 1 949 89 94 SER CB C 64.429 0.1 1 950 90 95 ARG H H 8.420 0.02 1 951 90 95 ARG HA H 4.226 0.02 1 952 90 95 ARG HB2 H 1.325 0.02 1 953 90 95 ARG HB3 H 1.325 0.02 1 954 90 95 ARG HG2 H 1.342 0.02 2 955 90 95 ARG HG3 H 1.013 0.02 2 956 90 95 ARG CA C 57.059 0.1 1 957 91 96 TYR H H 6.089 0.02 1 958 91 96 TYR HA H 5.745 0.02 1 959 91 96 TYR HB2 H 3.015 0.02 2 960 91 96 TYR HB3 H 2.079 0.02 2 961 91 96 TYR HD1 H 6.932 0.02 1 962 91 96 TYR HD2 H 6.932 0.02 1 963 91 96 TYR HE1 H 6.512 0.02 1 964 91 96 TYR HE2 H 6.512 0.02 1 965 91 96 TYR CA C 55.890 0.1 1 966 91 96 TYR CB C 42.500 0.1 1 967 91 96 TYR CD1 C 133.844 0.1 1 968 91 96 TYR CD2 C 133.844 0.1 1 969 91 96 TYR CE1 C 117.539 0.1 1 970 91 96 TYR CE2 C 117.539 0.1 1 971 91 96 TYR N N 112.053 0.1 1 972 92 97 PHE H H 9.145 0.02 1 973 92 97 PHE HA H 5.241 0.02 1 974 92 97 PHE HB2 H 3.081 0.02 2 975 92 97 PHE HB3 H 2.505 0.02 2 976 92 97 PHE HD1 H 6.964 0.02 1 977 92 97 PHE HD2 H 6.964 0.02 1 978 92 97 PHE HE1 H 7.283 0.02 1 979 92 97 PHE HE2 H 7.283 0.02 1 980 92 97 PHE HZ H 7.424 0.02 1 981 92 97 PHE CA C 56.109 0.1 1 982 92 97 PHE CB C 43.797 0.1 1 983 92 97 PHE CD1 C 131.633 0.1 1 984 92 97 PHE CD2 C 131.633 0.1 1 985 92 97 PHE CE1 C 131.194 0.1 1 986 92 97 PHE CE2 C 131.194 0.1 1 987 92 97 PHE CZ C 130.199 0.1 1 988 92 97 PHE N N 116.965 0.1 1 989 93 98 VAL H H 9.567 0.02 1 990 93 98 VAL HA H 4.951 0.02 1 991 93 98 VAL HB H 1.557 0.02 1 992 93 98 VAL HG1 H 0.225 0.02 2 993 93 98 VAL HG2 H 0.627 0.02 2 994 93 98 VAL CA C 61.962 0.1 1 995 93 98 VAL CG1 C 21.489 0.1 2 996 93 98 VAL CG2 C 21.256 0.1 2 997 93 98 VAL N N 121.555 0.1 1 998 94 99 ILE H H 9.334 0.02 1 999 94 99 ILE HA H 5.765 0.02 1 1000 94 99 ILE HB H 1.746 0.02 1 1001 94 99 ILE HG12 H 1.349 0.02 2 1002 94 99 ILE HG13 H 1.043 0.02 2 1003 94 99 ILE HG2 H 0.961 0.02 1 1004 94 99 ILE HD1 H 0.669 0.02 1 1005 94 99 ILE CA C 57.915 0.1 1 1006 94 99 ILE CB C 41.385 0.1 1 1007 94 99 ILE CG1 C 26.038 0.1 1 1008 94 99 ILE CG2 C 17.626 0.1 1 1009 94 99 ILE CD1 C 13.989 0.1 1 1010 94 99 ILE N N 121.947 0.1 1 1011 95 100 ARG H H 8.283 0.02 1 1012 95 100 ARG HA H 4.640 0.02 1 1013 95 100 ARG HB2 H 1.485 0.02 2 1014 95 100 ARG HB3 H 1.975 0.02 2 1015 95 100 ARG HD2 H 2.930 0.02 1 1016 95 100 ARG HD3 H 2.930 0.02 1 1017 95 100 ARG CA C 53.499 0.1 1 1018 95 100 ARG CB C 31.433 0.1 1 1019 95 100 ARG CD C 43.680 0.1 1 1020 95 100 ARG N N 124.102 0.1 1 1021 96 101 ILE H H 8.421 0.02 1 1022 96 101 ILE HA H 4.532 0.02 1 1023 96 101 ILE HB H 1.734 0.02 1 1024 96 101 ILE HG12 H 0.726 0.02 2 1025 96 101 ILE HG13 H 1.240 0.02 2 1026 96 101 ILE HG2 H 0.558 0.02 1 1027 96 101 ILE HD1 H 0.460 0.02 1 1028 96 101 ILE CA C 60.134 0.1 1 1029 96 101 ILE CB C 39.187 0.1 1 1030 96 101 ILE CG1 C 25.769 0.1 1 1031 96 101 ILE CG2 C 18.630 0.1 1 1032 96 101 ILE CD1 C 13.439 0.1 1 1033 96 101 ILE N N 121.108 0.1 1 1034 97 102 GLN H H 8.154 0.02 1 1035 97 102 GLN HA H 5.116 0.02 1 1036 97 102 GLN HB2 H 1.726 0.02 2 1037 97 102 GLN HB3 H 1.917 0.02 2 1038 97 102 GLN HG2 H 2.061 0.02 2 1039 97 102 GLN HG3 H 2.271 0.02 2 1040 97 102 GLN HE21 H 6.784 0.02 2 1041 97 102 GLN HE22 H 7.332 0.02 2 1042 97 102 GLN CA C 54.677 0.1 1 1043 97 102 GLN CB C 33.186 0.1 1 1044 97 102 GLN CG C 34.257 0.1 1 1045 97 102 GLN N N 117.523 0.1 1 1046 97 102 GLN NE2 N 111.080 0.1 1 1047 98 103 ASP H H 8.295 0.02 1 1048 98 103 ASP HA H 4.698 0.02 1 1049 98 103 ASP HB2 H 3.048 0.02 2 1050 98 103 ASP HB3 H 2.469 0.02 2 1051 98 103 ASP CA C 52.360 0.1 1 1052 98 103 ASP CB C 41.314 0.1 1 1053 98 103 ASP N N 125.401 0.1 1 1054 99 104 GLY H H 8.566 0.02 1 1055 99 104 GLY HA2 H 3.888 0.02 1 1056 99 104 GLY HA3 H 3.888 0.02 1 1057 99 104 GLY CA C 46.129 0.1 1 1058 99 104 GLY N N 106.639 0.1 1 1059 100 105 THR H H 8.398 0.02 1 1060 100 105 THR HA H 4.444 0.02 1 1061 100 105 THR HB H 4.299 0.02 1 1062 100 105 THR HG2 H 1.068 0.02 1 1063 100 105 THR CA C 61.452 0.1 1 1064 100 105 THR CB C 69.917 0.1 1 1065 100 105 THR CG2 C 21.415 0.1 1 1066 100 105 THR N N 111.375 0.1 1 1067 101 106 GLY H H 8.065 0.02 1 1068 101 106 GLY HA2 H 4.269 0.02 2 1069 101 106 GLY HA3 H 3.507 0.02 2 1070 101 106 GLY CA C 44.735 0.1 1 1071 101 106 GLY N N 109.896 0.1 1 1072 102 107 ARG H H 7.757 0.02 1 1073 102 107 ARG HA H 4.288 0.02 1 1074 102 107 ARG HB2 H 1.683 0.02 1 1075 102 107 ARG HB3 H 1.683 0.02 1 1076 102 107 ARG HG2 H 1.413 0.02 2 1077 102 107 ARG HG3 H 1.551 0.02 2 1078 102 107 ARG HD2 H 3.080 0.02 1 1079 102 107 ARG HD3 H 3.080 0.02 1 1080 102 107 ARG CA C 56.225 0.1 1 1081 102 107 ARG CB C 30.635 0.1 1 1082 102 107 ARG CG C 27.224 0.1 1 1083 102 107 ARG CD C 43.133 0.1 1 1084 102 107 ARG N N 122.277 0.1 1 1085 103 108 SER H H 8.403 0.02 1 1086 103 108 SER HA H 5.338 0.02 1 1087 103 108 SER HB2 H 3.408 0.02 1 1088 103 108 SER HB3 H 3.408 0.02 1 1089 103 108 SER CA C 57.325 0.1 1 1090 103 108 SER CB C 65.904 0.1 1 1091 103 108 SER N N 119.006 0.1 1 1092 104 109 ALA H H 8.365 0.02 1 1093 104 109 ALA HA H 4.339 0.02 1 1094 104 109 ALA HB H 1.115 0.02 1 1095 104 109 ALA CA C 51.071 0.1 1 1096 104 109 ALA CB C 21.884 0.1 1 1097 104 109 ALA N N 124.073 0.1 1 1098 105 110 PHE H H 8.425 0.02 1 1099 105 110 PHE HA H 5.441 0.02 1 1100 105 110 PHE HB2 H 2.831 0.02 1 1101 105 110 PHE HB3 H 2.609 0.02 1 1102 105 110 PHE HD1 H 7.183 0.02 1 1103 105 110 PHE HD2 H 7.183 0.02 1 1104 105 110 PHE HE1 H 7.349 0.02 1 1105 105 110 PHE HE2 H 7.349 0.02 1 1106 105 110 PHE HZ H 7.208 0.02 1 1107 105 110 PHE CA C 57.084 0.1 1 1108 105 110 PHE CB C 40.326 0.1 1 1109 105 110 PHE CD1 C 132.214 0.1 1 1110 105 110 PHE CD2 C 132.214 0.1 1 1111 105 110 PHE CE1 C 131.200 0.1 1 1112 105 110 PHE CE2 C 131.200 0.1 1 1113 105 110 PHE CZ C 129.097 0.1 1 1114 105 110 PHE N N 117.958 0.1 1 1115 106 111 ILE H H 8.822 0.02 1 1116 106 111 ILE HA H 4.546 0.02 1 1117 106 111 ILE HB H 1.740 0.02 1 1118 106 111 ILE HG12 H 1.298 0.02 2 1119 106 111 ILE HG13 H 0.833 0.02 2 1120 106 111 ILE HG2 H 0.687 0.02 1 1121 106 111 ILE HD1 H 0.559 0.02 1 1122 106 111 ILE CA C 59.383 0.1 1 1123 106 111 ILE CB C 42.260 0.1 1 1124 106 111 ILE CG1 C 25.721 0.1 1 1125 106 111 ILE CG2 C 17.609 0.1 1 1126 106 111 ILE CD1 C 14.503 0.1 1 1127 106 111 ILE N N 116.526 0.1 1 1128 107 112 GLY H H 8.643 0.02 1 1129 107 112 GLY HA2 H 5.107 0.02 2 1130 107 112 GLY HA3 H 2.628 0.02 2 1131 107 112 GLY CA C 44.790 0.1 1 1132 107 112 GLY N N 110.014 0.1 1 1133 108 113 ILE H H 9.654 0.02 1 1134 108 113 ILE HA H 6.001 0.02 1 1135 108 113 ILE HB H 1.457 0.02 1 1136 108 113 ILE HG12 H 1.428 0.02 2 1137 108 113 ILE HG13 H 0.939 0.02 2 1138 108 113 ILE HG2 H 0.764 0.02 1 1139 108 113 ILE HD1 H 0.258 0.02 1 1140 108 113 ILE CA C 58.663 0.1 1 1141 108 113 ILE CB C 42.196 0.1 1 1142 108 113 ILE CG1 C 26.670 0.1 1 1143 108 113 ILE CG2 C 17.890 0.1 1 1144 108 113 ILE CD1 C 13.803 0.1 1 1145 108 113 ILE N N 116.322 0.1 1 1146 109 114 GLY H H 8.733 0.02 1 1147 109 114 GLY HA2 H 4.847 0.02 2 1148 109 114 GLY HA3 H 3.705 0.02 2 1149 109 114 GLY CA C 46.608 0.1 1 1150 109 114 GLY N N 105.993 0.1 1 1151 110 115 PHE H H 7.726 0.02 1 1152 110 115 PHE HA H 4.938 0.02 1 1153 110 115 PHE HB2 H 3.483 0.02 2 1154 110 115 PHE HB3 H 2.520 0.02 2 1155 110 115 PHE HD1 H 7.382 0.02 1 1156 110 115 PHE HD2 H 7.382 0.02 1 1157 110 115 PHE HE1 H 6.626 0.02 1 1158 110 115 PHE HE2 H 6.626 0.02 1 1159 110 115 PHE HZ H 6.389 0.02 1 1160 110 115 PHE CA C 56.016 0.1 1 1161 110 115 PHE CB C 42.065 0.1 1 1162 110 115 PHE CD1 C 132.208 0.1 1 1163 110 115 PHE CD2 C 132.208 0.1 1 1164 110 115 PHE CE1 C 129.859 0.1 1 1165 110 115 PHE CE2 C 129.859 0.1 1 1166 110 115 PHE CZ C 128.617 0.1 1 1167 110 115 PHE N N 118.612 0.1 1 1168 111 116 THR H H 8.796 0.02 1 1169 111 116 THR HA H 3.859 0.02 1 1170 111 116 THR HB H 4.118 0.02 1 1171 111 116 THR HG2 H 1.213 0.02 1 1172 111 116 THR CA C 65.182 0.1 1 1173 111 116 THR CB C 68.873 0.1 1 1174 111 116 THR CG2 C 22.222 0.1 1 1175 111 116 THR N N 116.920 0.1 1 1176 112 117 ASP H H 8.592 0.02 1 1177 112 117 ASP HA H 4.868 0.02 1 1178 112 117 ASP HB2 H 2.772 0.02 2 1179 112 117 ASP HB3 H 2.544 0.02 2 1180 112 117 ASP CA C 52.876 0.1 1 1181 112 117 ASP CB C 44.148 0.1 1 1182 112 117 ASP N N 120.334 0.1 1 1183 113 118 ARG H H 8.919 0.02 1 1184 113 118 ARG HA H 3.569 0.02 1 1185 113 118 ARG HB2 H 1.489 0.02 1 1186 113 118 ARG HB3 H 1.489 0.02 1 1187 113 118 ARG HD2 H 3.059 0.02 1 1188 113 118 ARG HD3 H 3.059 0.02 1 1189 113 118 ARG CA C 59.959 0.1 1 1190 113 118 ARG CD C 43.213 0.1 1 1191 113 118 ARG N N 124.533 0.1 1 1192 114 119 GLY H H 8.780 0.02 1 1193 114 119 GLY HA2 H 3.809 0.02 1 1194 114 119 GLY HA3 H 3.809 0.02 1 1195 114 119 GLY CA C 46.910 0.1 1 1196 114 119 GLY N N 108.870 0.1 1 1197 115 120 ASP H H 7.463 0.02 1 1198 115 120 ASP HA H 4.105 0.02 1 1199 115 120 ASP HB2 H 2.859 0.02 2 1200 115 120 ASP HB3 H 2.259 0.02 2 1201 115 120 ASP CA C 57.479 0.1 1 1202 115 120 ASP CB C 40.644 0.1 1 1203 115 120 ASP N N 120.771 0.1 1 1204 116 121 ALA H H 6.755 0.02 1 1205 116 121 ALA HA H 3.267 0.02 1 1206 116 121 ALA HB H 1.698 0.02 1 1207 116 121 ALA CA C 54.504 0.1 1 1208 116 121 ALA CB C 20.157 0.1 1 1209 116 121 ALA N N 120.777 0.1 1 1210 117 122 PHE H H 8.170 0.02 1 1211 117 122 PHE HA H 4.293 0.02 1 1212 117 122 PHE HB2 H 3.347 0.02 2 1213 117 122 PHE HB3 H 3.233 0.02 2 1214 117 122 PHE HD1 H 7.292 0.02 1 1215 117 122 PHE HD2 H 7.292 0.02 1 1216 117 122 PHE HE1 H 7.326 0.02 1 1217 117 122 PHE HE2 H 7.326 0.02 1 1218 117 122 PHE CA C 61.272 0.1 1 1219 117 122 PHE CB C 38.730 0.1 1 1220 117 122 PHE CD1 C 132.225 0.1 1 1221 117 122 PHE CD2 C 132.225 0.1 1 1222 117 122 PHE CE1 C 131.526 0.1 1 1223 117 122 PHE CE2 C 131.526 0.1 1 1224 117 122 PHE N N 119.600 0.1 1 1225 118 123 ASP H H 8.147 0.02 1 1226 118 123 ASP HA H 4.206 0.02 1 1227 118 123 ASP HB2 H 2.615 0.02 1 1228 118 123 ASP HB3 H 2.615 0.02 1 1229 118 123 ASP CA C 57.042 0.1 1 1230 118 123 ASP CB C 41.018 0.1 1 1231 118 123 ASP N N 119.342 0.1 1 1232 119 124 PHE H H 7.692 0.02 1 1233 119 124 PHE HA H 3.899 0.02 1 1234 119 124 PHE HB2 H 3.048 0.02 2 1235 119 124 PHE HB3 H 2.544 0.02 2 1236 119 124 PHE HD1 H 6.613 0.02 1 1237 119 124 PHE HD2 H 6.613 0.02 1 1238 119 124 PHE HE1 H 6.298 0.02 1 1239 119 124 PHE HE2 H 6.298 0.02 1 1240 119 124 PHE HZ H 6.665 0.02 1 1241 119 124 PHE CA C 60.904 0.1 1 1242 119 124 PHE CB C 39.155 0.1 1 1243 119 124 PHE CD1 C 132.813 0.1 1 1244 119 124 PHE CD2 C 132.813 0.1 1 1245 119 124 PHE CE1 C 129.878 0.1 1 1246 119 124 PHE CE2 C 129.878 0.1 1 1247 119 124 PHE CZ C 132.413 0.1 1 1248 119 124 PHE N N 122.248 0.1 1 1249 120 125 ASN H H 7.647 0.02 1 1250 120 125 ASN HA H 3.825 0.02 1 1251 120 125 ASN HB2 H 2.829 0.02 1 1252 120 125 ASN HB3 H 2.829 0.02 1 1253 120 125 ASN HD21 H 7.406 0.02 2 1254 120 125 ASN HD22 H 6.849 0.02 2 1255 120 125 ASN CA C 56.388 0.1 1 1256 120 125 ASN CB C 39.589 0.1 1 1257 120 125 ASN N N 117.033 0.1 1 1258 120 125 ASN ND2 N 113.099 0.1 1 1259 121 126 VAL H H 8.600 0.02 1 1260 121 126 VAL HA H 3.402 0.02 1 1261 121 126 VAL HB H 1.713 0.02 1 1262 121 126 VAL HG1 H 0.722 0.02 2 1263 121 126 VAL HG2 H 0.556 0.02 2 1264 121 126 VAL CA C 66.050 0.1 1 1265 121 126 VAL CB C 31.280 0.1 1 1266 121 126 VAL CG1 C 21.246 0.1 2 1267 121 126 VAL CG2 C 22.929 0.1 2 1268 121 126 VAL N N 118.533 0.1 1 1269 122 127 SER H H 7.851 0.02 1 1270 122 127 SER HA H 4.056 0.02 1 1271 122 127 SER HB2 H 3.432 0.02 2 1272 122 127 SER HB3 H 3.654 0.02 2 1273 122 127 SER CA C 62.321 0.1 1 1274 122 127 SER CB C 62.771 0.1 1 1275 122 127 SER N N 115.740 0.1 1 1276 123 128 LEU H H 6.694 0.02 1 1277 123 128 LEU HA H 3.659 0.02 1 1278 123 128 LEU HB2 H 0.370 0.02 1 1279 123 128 LEU HB3 H 0.370 0.02 1 1280 123 128 LEU HG H 0.989 0.02 1 1281 123 128 LEU HD1 H -0.081 0.02 2 1282 123 128 LEU HD2 H 0.251 0.02 2 1283 123 128 LEU CA C 57.484 0.1 1 1284 123 128 LEU CB C 41.492 0.1 1 1285 123 128 LEU CG C 26.074 0.1 1 1286 123 128 LEU CD1 C 25.405 0.1 2 1287 123 128 LEU CD2 C 23.174 0.1 2 1288 123 128 LEU N N 120.892 0.1 1 1289 124 129 GLN H H 8.205 0.02 1 1290 124 129 GLN HA H 3.851 0.02 1 1291 124 129 GLN HB2 H 2.122 0.02 2 1292 124 129 GLN HB3 H 1.989 0.02 2 1293 124 129 GLN HG2 H 2.192 0.02 2 1294 124 129 GLN HG3 H 2.510 0.02 2 1295 124 129 GLN HE21 H 7.289 0.02 2 1296 124 129 GLN HE22 H 6.728 0.02 2 1297 124 129 GLN CA C 59.484 0.1 1 1298 124 129 GLN CB C 28.868 0.1 1 1299 124 129 GLN CG C 34.262 0.1 1 1300 124 129 GLN N N 118.484 0.1 1 1301 124 129 GLN NE2 N 110.611 0.1 1 1302 125 130 ASP H H 8.987 0.02 1 1303 125 130 ASP HA H 4.311 0.02 1 1304 125 130 ASP HB2 H 2.744 0.02 2 1305 125 130 ASP HB3 H 2.486 0.02 2 1306 125 130 ASP CA C 56.988 0.1 1 1307 125 130 ASP CB C 39.882 0.1 1 1308 125 130 ASP N N 118.753 0.1 1 1309 126 131 HIS H H 7.357 0.02 1 1310 126 131 HIS HA H 4.153 0.02 1 1311 126 131 HIS HB2 H 2.832 0.02 2 1312 126 131 HIS HB3 H 2.677 0.02 2 1313 126 131 HIS HE1 H 7.586 0.02 1 1314 126 131 HIS CA C 59.685 0.1 1 1315 126 131 HIS CB C 30.019 0.1 1 1316 126 131 HIS CE1 C 137.923 0.1 1 1317 126 131 HIS N N 118.452 0.1 1 1318 127 132 PHE H H 7.497 0.02 1 1319 127 132 PHE HA H 4.034 0.02 1 1320 127 132 PHE HB2 H 3.493 0.02 2 1321 127 132 PHE HB3 H 2.774 0.02 2 1322 127 132 PHE HD1 H 7.495 0.02 1 1323 127 132 PHE HD2 H 7.495 0.02 1 1324 127 132 PHE HE1 H 7.077 0.02 1 1325 127 132 PHE HE2 H 7.077 0.02 1 1326 127 132 PHE HZ H 7.272 0.02 1 1327 127 132 PHE CA C 60.720 0.1 1 1328 127 132 PHE CB C 38.597 0.1 1 1329 127 132 PHE CD1 C 133.019 0.1 1 1330 127 132 PHE CD2 C 133.019 0.1 1 1331 127 132 PHE CE1 C 131.139 0.1 1 1332 127 132 PHE CE2 C 131.139 0.1 1 1333 127 132 PHE CZ C 130.065 0.1 1 1334 127 132 PHE N N 113.356 0.1 1 1335 128 133 LYS H H 7.577 0.02 1 1336 128 133 LYS HA H 4.043 0.02 1 1337 128 133 LYS HB2 H 1.660 0.02 2 1338 128 133 LYS HB3 H 1.787 0.02 2 1339 128 133 LYS HG2 H 1.119 0.02 2 1340 128 133 LYS HG3 H 1.178 0.02 2 1341 128 133 LYS HD2 H 1.513 0.02 1 1342 128 133 LYS HD3 H 1.513 0.02 1 1343 128 133 LYS HE2 H 2.778 0.02 1 1344 128 133 LYS HE3 H 2.778 0.02 1 1345 128 133 LYS CA C 58.157 0.1 1 1346 128 133 LYS CB C 31.754 0.1 1 1347 128 133 LYS CG C 24.467 0.1 1 1348 128 133 LYS CD C 29.386 0.1 1 1349 128 133 LYS CE C 42.009 0.1 1 1350 128 133 LYS N N 120.700 0.1 1 1351 129 134 TRP H H 7.597 0.02 1 1352 129 134 TRP HA H 4.585 0.02 1 1353 129 134 TRP HB2 H 3.273 0.02 2 1354 129 134 TRP HB3 H 3.135 0.02 2 1355 129 134 TRP HD1 H 7.211 0.02 1 1356 129 134 TRP HE1 H 9.990 0.02 1 1357 129 134 TRP HE3 H 7.477 0.02 1 1358 129 134 TRP HZ2 H 7.373 0.02 1 1359 129 134 TRP HZ3 H 7.016 0.02 1 1360 129 134 TRP HH2 H 7.136 0.02 1 1361 129 134 TRP CA C 57.255 0.1 1 1362 129 134 TRP CB C 29.016 0.1 1 1363 129 134 TRP CD1 C 127.440 0.1 1 1364 129 134 TRP CE3 C 120.957 0.1 1 1365 129 134 TRP CZ2 C 114.393 0.1 1 1366 129 134 TRP CZ3 C 121.952 0.1 1 1367 129 134 TRP CH2 C 124.438 0.1 1 1368 129 134 TRP N N 119.015 0.1 1 1369 129 134 TRP NE1 N 129.151 0.1 1 1370 130 135 VAL H H 7.476 0.02 1 1371 130 135 VAL HA H 3.694 0.02 1 1372 130 135 VAL HB H 1.897 0.02 1 1373 130 135 VAL HG1 H 0.773 0.02 2 1374 130 135 VAL HG2 H 0.619 0.02 2 1375 130 135 VAL CA C 62.762 0.1 1 1376 130 135 VAL CB C 32.455 0.1 1 1377 130 135 VAL CG1 C 21.158 0.1 2 1378 130 135 VAL CG2 C 21.011 0.1 2 1379 130 135 VAL N N 120.977 0.1 1 1380 131 136 LYS H H 7.955 0.02 1 1381 131 136 LYS HA H 4.126 0.02 1 1382 131 136 LYS HB2 H 1.688 0.02 2 1383 131 136 LYS HB3 H 1.745 0.02 2 1384 131 136 LYS HG2 H 1.331 0.02 2 1385 131 136 LYS HG3 H 1.401 0.02 2 1386 131 136 LYS HD2 H 1.625 0.02 1 1387 131 136 LYS HD3 H 1.625 0.02 1 1388 131 136 LYS HE2 H 2.907 0.02 1 1389 131 136 LYS HE3 H 2.907 0.02 1 1390 131 136 LYS CA C 56.435 0.1 1 1391 131 136 LYS CB C 33.053 0.1 1 1392 131 136 LYS CG C 24.721 0.1 1 1393 131 136 LYS CD C 28.993 0.1 1 1394 131 136 LYS CE C 41.824 0.1 1 1395 131 136 LYS N N 124.076 0.1 1 1396 132 137 GLN H H 8.238 0.02 1 1397 132 137 GLN HA H 4.237 0.02 1 1398 132 137 GLN HB2 H 2.056 0.02 2 1399 132 137 GLN HB3 H 1.916 0.02 2 1400 132 137 GLN HG2 H 2.289 0.02 1 1401 132 137 GLN HG3 H 2.289 0.02 1 1402 132 137 GLN HE21 H 6.835 0.02 2 1403 132 137 GLN HE22 H 7.515 0.02 2 1404 132 137 GLN CA C 55.707 0.1 1 1405 132 137 GLN CB C 29.322 0.1 1 1406 132 137 GLN CG C 33.718 0.1 1 1407 132 137 GLN N N 122.781 0.1 1 1408 132 137 GLN NE2 N 112.723 0.1 1 1409 133 138 GLU H H 7.931 0.02 1 1410 133 138 GLU HA H 4.045 0.02 1 1411 133 138 GLU HB2 H 1.966 0.02 2 1412 133 138 GLU HB3 H 1.786 0.02 2 1413 133 138 GLU HG2 H 2.096 0.02 1 1414 133 138 GLU HG3 H 2.096 0.02 1 1415 133 138 GLU CA C 57.802 0.1 1 1416 133 138 GLU CB C 31.141 0.1 1 1417 133 138 GLU CG C 36.590 0.1 1 1418 133 138 GLU N N 127.538 0.1 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1, accept 15N,13C coupled 1H in F2) tau(m) 150ms' '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1 and F2) tau(m) 150ms' '2D 1H-1H TOCSY (reject 15N,13C coupled 1H in F2)' '2D 1H-13C HSQC aliphatic (constant time)' '2D 1H-13C HSQC aromatic (constant time)' '2D 1H-1H NOESY (reject 15N,13C coupled 1H in F1, accept 13C coupled 1H in F2) tau(m) 150ms' '3D HBHA(CO)NH' '3D HNCACB' '3D HCCH-COSY (1H,13C,1H)' '3D HCCH-TOCSY (13C,13C,1H)' '3D 1H-15N NOESY tau(m) 150ms' '3D 1H-13C NOESY aliphatic tau(m) 150ms' '3D 1H-13C NOESY aromatic tau(m) 150ms' '3D 1H-13C NOESY aliphatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' '3D 1H-13C NOESY aromatic (reject 15N,13C coupled 1H in F1) tau(m) 150ms' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 1 150 2 GLN HA H 4.364 0.02 1 2 150 2 GLN HB2 H 1.915 0.02 2 3 150 2 GLN HB3 H 2.018 0.02 2 4 151 3 ILE H H 8.309 0.02 1 5 151 3 ILE HA H 4.152 0.02 1 6 151 3 ILE HB H 1.786 0.02 1 7 151 3 ILE HG12 H 1.121 0.02 1 8 151 3 ILE HG13 H 1.121 0.02 1 9 151 3 ILE HG2 H 0.830 0.02 1 10 151 3 ILE HD1 H 0.774 0.02 1 11 152 4 THR H H 8.173 0.02 1 12 152 4 THR HA H 4.323 0.02 1 13 152 4 THR HB H 4.161 0.02 1 14 152 4 THR HG2 H 1.134 0.02 1 15 153 5 SER H H 8.255 0.02 1 16 153 5 SER HA H 4.370 0.02 1 17 153 5 SER HB2 H 3.754 0.02 2 18 153 5 SER HB3 H 3.789 0.02 2 19 154 6 GLN H H 8.255 0.02 1 20 154 6 GLN HA H 4.315 0.02 1 21 154 6 GLN HB2 H 1.850 0.02 1 22 154 6 GLN HB3 H 1.996 0.02 1 23 154 6 GLN HG2 H 2.232 0.02 2 24 154 6 GLN HG3 H 2.234 0.02 2 25 154 6 GLN HE21 H 7.427 0.02 2 26 154 6 GLN HE22 H 6.729 0.02 2 27 155 7 VAL H H 8.018 0.02 1 28 155 7 VAL HA H 4.077 0.02 1 29 155 7 VAL HB H 2.036 0.02 1 30 155 7 VAL HG1 H 0.757 0.02 1 31 155 7 VAL HG2 H 0.757 0.02 1 32 156 8 TPO H H 8.440 0.02 1 33 156 8 TPO HA H 4.386 0.02 1 34 156 8 TPO HB H 4.069 0.02 1 35 156 8 TPO HG21 H 1.190 0.02 1 36 156 8 TPO HG22 H 1.190 0.02 1 37 156 8 TPO HG23 H 1.190 0.02 1 38 157 9 GLY H H 8.439 0.02 1 39 157 9 GLY HA2 H 3.716 0.02 2 40 157 9 GLY HA3 H 3.958 0.02 2 41 158 10 GLN H H 7.919 0.02 1 42 158 10 GLN HA H 4.253 0.02 1 43 158 10 GLN HB2 H 1.847 0.02 2 44 158 10 GLN HB3 H 1.995 0.02 2 45 158 10 GLN HG2 H 2.159 0.02 1 46 158 10 GLN HG3 H 2.159 0.02 1 47 158 10 GLN HE21 H 7.411 0.02 2 48 158 10 GLN HE22 H 6.704 0.02 2 49 159 11 ILE H H 8.112 0.02 1 50 159 11 ILE HA H 4.031 0.02 1 51 159 11 ILE HB H 1.755 0.02 1 52 159 11 ILE HG12 H 1.350 0.02 2 53 159 11 ILE HG13 H 1.087 0.02 2 54 159 11 ILE HG2 H 0.753 0.02 1 55 159 11 ILE HD1 H 0.843 0.02 1 56 160 12 GLY H H 8.370 0.02 1 57 160 12 GLY HA2 H 3.791 0.02 2 58 160 12 GLY HA3 H 3.886 0.02 2 59 161 13 TRP H H 7.821 0.02 1 60 161 13 TRP HA H 4.523 0.02 1 61 161 13 TRP HB2 H 3.171 0.02 1 62 161 13 TRP HB3 H 3.171 0.02 1 63 161 13 TRP HD1 H 7.145 0.02 1 64 161 13 TRP HE1 H 10.042 0.02 1 65 161 13 TRP HE3 H 7.465 0.02 1 66 161 13 TRP HZ2 H 7.378 0.02 1 67 161 13 TRP HZ3 H 6.995 0.02 1 68 161 13 TRP HH2 H 7.096 0.02 1 69 162 14 ARG H H 7.856 0.02 1 70 162 14 ARG HA H 4.111 0.02 1 71 162 14 ARG HB2 H 1.646 0.02 2 72 162 14 ARG HB3 H 1.461 0.02 2 73 162 14 ARG HG2 H 1.336 0.02 1 74 162 14 ARG HG3 H 1.336 0.02 1 75 162 14 ARG HD2 H 3.007 0.02 1 76 162 14 ARG HD3 H 3.007 0.02 1 77 162 14 ARG HE H 7.032 0.02 1 78 163 15 ARG H H 7.761 0.02 1 79 163 15 ARG HA H 3.958 0.02 1 80 163 15 ARG HB2 H 1.693 0.02 2 81 163 15 ARG HB3 H 1.565 0.02 2 82 163 15 ARG HG2 H 1.464 0.02 1 83 163 15 ARG HG3 H 1.464 0.02 1 84 163 15 ARG HD2 H 3.056 0.02 1 85 163 15 ARG HD3 H 3.056 0.02 1 stop_ save_