data_36005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR structure of calmodulin in CTAB reverse micelles ; _BMRB_accession_number 36005 _BMRB_flat_file_name bmr36005.str _Entry_type original _Submission_date 2016-06-16 _Accession_date 2016-07-08 _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 Xu G. . . 2 Cheng K. . . 3 Wu Q. . . 4 Liu M. . . 5 Li C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 647 "13C chemical shifts" 361 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-26 original BMRB . stop_ _Original_release_date 2016-09-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR structure of calmodulin in CTAB reverse micelles ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu G. . . 2 Cheng K. . . 3 Wu Q. . . 4 Liu M. . . 5 Li C. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Calmodulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_CA $entity_CA entity_CA $entity_CA entity_CA $entity_CA entity_TB $entity_TB 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 16722.334 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGD GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 GLN 4 4 LEU 5 5 THR 6 6 GLU 7 7 GLU 8 8 GLN 9 9 ILE 10 10 ALA 11 11 GLU 12 12 PHE 13 13 LYS 14 14 GLU 15 15 ALA 16 16 PHE 17 17 SER 18 18 LEU 19 19 PHE 20 20 ASP 21 21 LYS 22 22 ASP 23 23 GLY 24 24 ASP 25 25 GLY 26 26 THR 27 27 ILE 28 28 THR 29 29 THR 30 30 LYS 31 31 GLU 32 32 LEU 33 33 GLY 34 34 THR 35 35 VAL 36 36 MET 37 37 ARG 38 38 SER 39 39 LEU 40 40 GLY 41 41 GLN 42 42 ASN 43 43 PRO 44 44 THR 45 45 GLU 46 46 ALA 47 47 GLU 48 48 LEU 49 49 GLN 50 50 ASP 51 51 MET 52 52 ILE 53 53 ASN 54 54 GLU 55 55 VAL 56 56 ASP 57 57 ALA 58 58 ASP 59 59 GLY 60 60 ASP 61 61 GLY 62 62 THR 63 63 ILE 64 64 ASP 65 65 PHE 66 66 PRO 67 67 GLU 68 68 PHE 69 69 LEU 70 70 THR 71 71 MET 72 72 MET 73 73 ALA 74 74 ARG 75 75 LYS 76 76 MET 77 77 LYS 78 78 ASP 79 79 THR 80 80 ASP 81 81 SER 82 82 GLU 83 83 GLU 84 84 GLU 85 85 ILE 86 86 ARG 87 87 GLU 88 88 ALA 89 89 PHE 90 90 ARG 91 91 VAL 92 92 PHE 93 93 ASP 94 94 LYS 95 95 ASP 96 96 GLY 97 97 ASN 98 98 GLY 99 99 TYR 100 100 ILE 101 101 SER 102 102 ALA 103 103 ALA 104 104 GLU 105 105 LEU 106 106 ARG 107 107 HIS 108 108 VAL 109 109 MET 110 110 THR 111 111 ASN 112 112 LEU 113 113 GLY 114 114 GLU 115 115 LYS 116 116 LEU 117 117 THR 118 118 ASP 119 119 GLU 120 120 GLU 121 121 VAL 122 122 ASP 123 123 GLU 124 124 MET 125 125 ILE 126 126 ARG 127 127 GLU 128 128 ALA 129 129 ASP 130 130 ILE 131 131 ASP 132 132 GLY 133 133 ASP 134 134 GLY 135 135 GLN 136 136 VAL 137 137 ASN 138 138 TYR 139 139 GLU 140 140 GLU 141 141 PHE 142 142 VAL 143 143 GLN 144 144 MET 145 145 MET 146 146 THR 147 147 ALA 148 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_TB _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'TERBIUM(III) ION' _BMRB_code TB _PDB_code TB _Molecular_mass 158.925 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons TB TB TB . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'CALM, CAM' 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' . Escherichia coli K-12 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'reverse micelle' _Details '0.25 mM [U-13C; U-15N; U-2H] Calmodulin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.25 mM '[U-13C; U-15N; U-2H]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'reverse micelle' _Details '0.25 mM [U-13C; U-15N] Calmodulin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.25 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details HCN-cyroprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details HCN-cyroprobe 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_15N_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N_NOESY-HSQC' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C_NOESY-HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 100 . mM pH 6.5 . 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 water C 13 protons ppm 4.65 na indirect . . . 0.251449530 water H 1 protons ppm 4.65 internal direct . . . 1.0 water N 15 protons ppm 4.65 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D HN(CO)CA' '3D CBCANH' '3D HNCA' '3D 15N_NOESY-HSQC' '3D 13C_NOESY-HSQC' '3D HCCH-TOCSY' 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 3 3 GLN H H 8.209 . . 2 3 3 GLN HA H 4.315 . . 3 3 3 GLN HB2 H 2.013 . . 4 3 3 GLN HB3 H 1.893 . . 5 3 3 GLN HG2 H 2.279 . . 6 3 3 GLN HG3 H 2.279 . . 7 3 3 GLN CA C 54.239 . . 8 3 3 GLN CB C 28.570 . . 9 3 3 GLN CG C 32.536 . . 10 3 3 GLN N N 120.005 . . 11 4 4 LEU H H 8.188 . . 12 4 4 LEU HA H 4.588 . . 13 4 4 LEU HB2 H 1.667 . . 14 4 4 LEU HB3 H 1.424 . . 15 4 4 LEU HD1 H 0.843 . . 16 4 4 LEU HD2 H 0.834 . . 17 4 4 LEU CA C 53.125 . . 18 4 4 LEU CB C 42.209 . . 19 4 4 LEU CD1 C 25.604 . . 20 4 4 LEU CD2 C 22.299 . . 21 4 4 LEU N N 123.611 . . 22 5 5 THR H H 8.678 . . 23 5 5 THR HA H 4.386 . . 24 5 5 THR HB H 4.702 . . 25 5 5 THR HG2 H 1.258 . . 26 5 5 THR CA C 59.217 . . 27 5 5 THR CB C 69.956 . . 28 5 5 THR CG2 C 20.439 . . 29 5 5 THR N N 113.586 . . 30 6 6 GLU H H 8.936 . . 31 6 6 GLU HA H 3.904 . . 32 6 6 GLU HB2 H 1.982 . . 33 6 6 GLU HB3 H 1.982 . . 34 6 6 GLU HG2 H 2.306 . . 35 6 6 GLU HG3 H 2.306 . . 36 6 6 GLU CA C 58.962 . . 37 6 6 GLU CB C 27.980 . . 38 6 6 GLU CG C 35.421 . . 39 6 6 GLU N N 121.101 . . 40 7 7 GLU H H 8.627 . . 41 7 7 GLU HA H 3.964 . . 42 7 7 GLU HB2 H 1.945 . . 43 7 7 GLU HB3 H 1.945 . . 44 7 7 GLU HG2 H 2.254 . . 45 7 7 GLU CA C 58.871 . . 46 7 7 GLU CB C 27.894 . . 47 7 7 GLU CG C 35.849 . . 48 7 7 GLU N N 120.231 . . 49 8 8 GLN H H 7.652 . . 50 8 8 GLN HA H 3.875 . . 51 8 8 GLN HG2 H 2.285 . . 52 8 8 GLN HG3 H 2.285 . . 53 8 8 GLN CA C 57.534 . . 54 8 8 GLN CB C 28.003 . . 55 8 8 GLN N N 120.542 . . 56 9 9 ILE H H 8.349 . . 57 9 9 ILE HA H 3.611 . . 58 9 9 ILE HB H 1.858 . . 59 9 9 ILE HG12 H 0.977 . . 60 9 9 ILE HG13 H 0.977 . . 61 9 9 ILE HG2 H 1.069 . . 62 9 9 ILE HD1 H 0.780 . . 63 9 9 ILE CA C 65.274 . . 64 9 9 ILE CB C 36.724 . . 65 9 9 ILE CG1 C 29.044 . . 66 9 9 ILE CG2 C 16.170 . . 67 9 9 ILE CD1 C 11.783 . . 68 9 9 ILE N N 120.139 . . 69 10 10 ALA H H 7.884 . . 70 10 10 ALA HA H 4.030 . . 71 10 10 ALA HB H 1.458 . . 72 10 10 ALA CA C 54.128 . . 73 10 10 ALA CB C 16.565 . . 74 10 10 ALA N N 121.614 . . 75 11 11 GLU H H 7.709 . . 76 11 11 GLU HA H 4.047 . . 77 11 11 GLU HB2 H 2.058 . . 78 11 11 GLU HB3 H 2.058 . . 79 11 11 GLU CA C 58.274 . . 80 11 11 GLU CB C 28.057 . . 81 11 11 GLU N N 120.166 . . 82 12 12 PHE H H 8.507 . . 83 12 12 PHE HA H 4.796 . . 84 12 12 PHE HB2 H 3.517 . . 85 12 12 PHE HB3 H 3.402 . . 86 12 12 PHE HD1 H 7.124 . . 87 12 12 PHE HD2 H 7.126 . . 88 12 12 PHE HE1 H 7.135 . . 89 12 12 PHE HE2 H 7.147 . . 90 12 12 PHE HZ H 7.096 . . 91 12 12 PHE CA C 58.558 . . 92 12 12 PHE CB C 36.516 . . 93 12 12 PHE N N 119.460 . . 94 13 13 LYS H H 9.079 . . 95 13 13 LYS HA H 3.852 . . 96 13 13 LYS HB2 H 1.847 . . 97 13 13 LYS HB3 H 1.847 . . 98 13 13 LYS HG2 H 0.935 . . 99 13 13 LYS HG3 H 0.935 . . 100 13 13 LYS HD2 H 1.071 . . 101 13 13 LYS HD3 H 1.071 . . 102 13 13 LYS HE2 H 2.483 . . 103 13 13 LYS HE3 H 2.483 . . 104 13 13 LYS CA C 58.428 . . 105 13 13 LYS CB C 30.402 . . 106 13 13 LYS CG C 23.971 . . 107 13 13 LYS CD C 27.172 . . 108 13 13 LYS CE C 40.591 . . 109 13 13 LYS N N 124.127 . . 110 14 14 GLU H H 7.709 . . 111 14 14 GLU HA H 4.070 . . 112 14 14 GLU CA C 58.185 . . 113 14 14 GLU CB C 27.852 . . 114 14 14 GLU N N 120.792 . . 115 15 15 ALA H H 7.806 . . 116 15 15 ALA HA H 4.083 . . 117 15 15 ALA HB H 1.791 . . 118 15 15 ALA CA C 54.064 . . 119 15 15 ALA CB C 17.076 . . 120 15 15 ALA N N 121.800 . . 121 16 16 PHE H H 8.640 . . 122 16 16 PHE HA H 3.287 . . 123 16 16 PHE HB2 H 3.107 . . 124 16 16 PHE HB3 H 2.735 . . 125 16 16 PHE HD1 H 6.565 . . 126 16 16 PHE HE1 H 7.163 . . 127 16 16 PHE HZ H 6.962 . . 128 16 16 PHE CA C 60.899 . . 129 16 16 PHE CB C 38.545 . . 130 16 16 PHE N N 119.196 . . 131 17 17 SER H H 8.076 . . 132 17 17 SER HA H 4.039 . . 133 17 17 SER HB2 H 3.973 . . 134 17 17 SER CA C 60.442 . . 135 17 17 SER CB C 62.082 . . 136 17 17 SER N N 114.057 . . 137 18 18 LEU H H 7.296 . . 138 18 18 LEU HA H 3.924 . . 139 18 18 LEU HB2 H 1.616 . . 140 18 18 LEU HB3 H 1.375 . . 141 18 18 LEU HD1 H 0.769 . . 142 18 18 LEU HD2 H 0.621 . . 143 18 18 LEU CA C 55.889 . . 144 18 18 LEU CB C 40.028 . . 145 18 18 LEU CD1 C 23.972 . . 146 18 18 LEU CD2 C 22.203 . . 147 18 18 LEU N N 120.703 . . 148 19 19 PHE H H 7.014 . . 149 19 19 PHE HA H 4.114 . . 150 19 19 PHE HB2 H 2.603 . . 151 19 19 PHE HB3 H 2.603 . . 152 19 19 PHE HD1 H 7.122 . . 153 19 19 PHE HD2 H 7.122 . . 154 19 19 PHE CA C 57.597 . . 155 19 19 PHE CB C 39.951 . . 156 19 19 PHE N N 114.309 . . 157 20 20 ASP H H 7.548 . . 158 20 20 ASP HA H 4.490 . . 159 20 20 ASP HB2 H 2.301 . . 160 20 20 ASP HB3 H 1.515 . . 161 20 20 ASP CA C 51.073 . . 162 20 20 ASP CB C 38.063 . . 163 20 20 ASP N N 117.523 . . 164 21 21 LYS H H 7.541 . . 165 21 21 LYS HA H 3.912 . . 166 21 21 LYS HB2 H 1.821 . . 167 21 21 LYS HB3 H 1.821 . . 168 21 21 LYS HG2 H 1.495 . . 169 21 21 LYS HG3 H 1.495 . . 170 21 21 LYS CA C 56.935 . . 171 21 21 LYS CB C 31.128 . . 172 21 21 LYS CG C 22.914 . . 173 21 21 LYS CD C 26.875 . . 174 21 21 LYS N N 124.613 . . 175 22 22 ASP H H 8.021 . . 176 22 22 ASP HA H 4.535 . . 177 22 22 ASP HB2 H 2.988 . . 178 22 22 ASP HB3 H 2.586 . . 179 22 22 ASP CA C 51.714 . . 180 22 22 ASP CB C 38.284 . . 181 22 22 ASP N N 114.721 . . 182 23 23 GLY H H 7.619 . . 183 23 23 GLY HA2 H 3.816 . . 184 23 23 GLY HA3 H 3.816 . . 185 23 23 GLY CA C 46.005 . . 186 23 23 GLY N N 110.044 . . 187 24 24 ASP H H 8.383 . . 188 24 24 ASP HA H 4.427 . . 189 24 24 ASP HB2 H 2.996 . . 190 24 24 ASP HB3 H 2.363 . . 191 24 24 ASP CA C 52.536 . . 192 24 24 ASP CB C 39.240 . . 193 24 24 ASP N N 121.619 . . 194 25 25 GLY H H 10.543 . . 195 25 25 GLY HA2 H 4.321 . . 196 25 25 GLY HA3 H 3.641 . . 197 25 25 GLY CA C 44.049 . . 198 25 25 GLY N N 113.691 . . 199 26 26 THR H H 8.142 . . 200 26 26 THR HA H 5.394 . . 201 26 26 THR HB H 3.772 . . 202 26 26 THR HG2 H 0.983 . . 203 26 26 THR CA C 58.204 . . 204 26 26 THR CB C 71.561 . . 205 26 26 THR CG2 C 20.883 . . 206 26 26 THR N N 112.869 . . 207 27 27 ILE H H 9.859 . . 208 27 27 ILE HA H 4.761 . . 209 27 27 ILE HB H 1.602 . . 210 27 27 ILE HG2 H 0.802 . . 211 27 27 ILE HD1 H 0.145 . . 212 27 27 ILE CA C 59.618 . . 213 27 27 ILE CB C 38.584 . . 214 27 27 ILE CG1 C 25.526 . . 215 27 27 ILE CG2 C 15.933 . . 216 27 27 ILE CD1 C 13.737 . . 217 27 27 ILE N N 127.518 . . 218 28 28 THR H H 8.303 . . 219 28 28 THR HA H 4.787 . . 220 28 28 THR HB H 4.774 . . 221 28 28 THR HG2 H 1.218 . . 222 28 28 THR CA C 58.086 . . 223 28 28 THR CB C 71.273 . . 224 28 28 THR CG2 C 20.651 . . 225 28 28 THR N N 117.089 . . 226 29 29 THR H H 9.141 . . 227 29 29 THR HA H 3.710 . . 228 29 29 THR HB H 4.154 . . 229 29 29 THR HG2 H 1.202 . . 230 29 29 THR CA C 65.238 . . 231 29 29 THR CB C 66.700 . . 232 29 29 THR CG2 C 21.936 . . 233 29 29 THR N N 113.653 . . 234 30 30 LYS H H 7.567 . . 235 30 30 LYS HA H 4.092 . . 236 30 30 LYS HB2 H 1.794 . . 237 30 30 LYS HB3 H 1.794 . . 238 30 30 LYS CA C 57.864 . . 239 30 30 LYS CB C 31.257 . . 240 30 30 LYS N N 121.864 . . 241 31 31 GLU H H 7.693 . . 242 31 31 GLU HA H 4.024 . . 243 31 31 GLU CA C 58.312 . . 244 31 31 GLU CB C 28.104 . . 245 31 31 GLU N N 122.529 . . 246 32 32 LEU H H 8.560 . . 247 32 32 LEU HA H 4.126 . . 248 32 32 LEU HB2 H 1.884 . . 249 32 32 LEU HB3 H 1.884 . . 250 32 32 LEU HD1 H 0.863 . . 251 32 32 LEU HD2 H 0.906 . . 252 32 32 LEU CA C 57.034 . . 253 32 32 LEU CB C 40.872 . . 254 32 32 LEU CD1 C 25.235 . . 255 32 32 LEU CD2 C 22.338 . . 256 32 32 LEU N N 120.883 . . 257 33 33 GLY H H 8.763 . . 258 33 33 GLY HA2 H 3.877 . . 259 33 33 GLY HA3 H 3.503 . . 260 33 33 GLY CA C 47.285 . . 261 33 33 GLY N N 107.200 . . 262 34 34 THR H H 8.054 . . 263 34 34 THR HA H 3.891 . . 264 34 34 THR HB H 4.337 . . 265 34 34 THR HG2 H 1.221 . . 266 34 34 THR CA C 65.903 . . 267 34 34 THR CB C 67.464 . . 268 34 34 THR CG2 C 20.231 . . 269 34 34 THR N N 119.542 . . 270 35 35 VAL H H 7.677 . . 271 35 35 VAL HA H 3.525 . . 272 35 35 VAL HB H 2.002 . . 273 35 35 VAL HG1 H 0.777 . . 274 35 35 VAL HG2 H 0.445 . . 275 35 35 VAL CA C 65.535 . . 276 35 35 VAL CB C 30.438 . . 277 35 35 VAL CG1 C 21.798 . . 278 35 35 VAL CG2 C 19.351 . . 279 35 35 VAL N N 123.159 . . 280 36 36 MET H H 8.456 . . 281 36 36 MET HA H 3.941 . . 282 36 36 MET HB2 H 2.016 . . 283 36 36 MET HB3 H 2.016 . . 284 36 36 MET HG2 H 2.487 . . 285 36 36 MET HG3 H 2.487 . . 286 36 36 MET CA C 57.721 . . 287 36 36 MET CB C 30.179 . . 288 36 36 MET N N 117.900 . . 289 37 37 ARG H H 8.599 . . 290 37 37 ARG CA C 58.018 . . 291 37 37 ARG CB C 28.759 . . 292 37 37 ARG N N 119.801 . . 293 38 38 SER H H 8.018 . . 294 38 38 SER N N 120.380 . . 295 39 39 LEU H H 7.262 . . 296 39 39 LEU HA H 4.296 . . 297 39 39 LEU HB2 H 1.761 . . 298 39 39 LEU HB3 H 1.761 . . 299 39 39 LEU HD1 H 0.691 . . 300 39 39 LEU HD2 H 0.647 . . 301 39 39 LEU CA C 53.179 . . 302 39 39 LEU CB C 40.565 . . 303 39 39 LEU CD1 C 24.716 . . 304 39 39 LEU CD2 C 21.467 . . 305 39 39 LEU N N 119.826 . . 306 40 40 GLY H H 7.818 . . 307 40 40 GLY HA2 H 4.168 . . 308 40 40 GLY HA3 H 3.739 . . 309 40 40 GLY CA C 44.327 . . 310 40 40 GLY N N 108.018 . . 311 41 41 GLN H H 7.833 . . 312 41 41 GLN HA H 4.364 . . 313 41 41 GLN HB2 H 2.088 . . 314 41 41 GLN CA C 52.574 . . 315 41 41 GLN CB C 28.912 . . 316 41 41 GLN N N 118.705 . . 317 42 42 ASN H H 8.623 . . 318 42 42 ASN HA H 5.147 . . 319 42 42 ASN HB2 H 2.705 . . 320 42 42 ASN HB3 H 2.435 . . 321 42 42 ASN CA C 50.100 . . 322 42 42 ASN CB C 38.052 . . 323 42 42 ASN N N 117.074 . . 324 43 43 PRO CA C 61.076 . . 325 44 44 THR H H 8.719 . . 326 44 44 THR HA H 4.383 . . 327 44 44 THR HB H 4.663 . . 328 44 44 THR HG2 H 1.278 . . 329 44 44 THR CA C 59.255 . . 330 44 44 THR CB C 69.988 . . 331 44 44 THR CG2 C 20.663 . . 332 44 44 THR N N 113.539 . . 333 45 45 GLU H H 8.712 . . 334 45 45 GLU HA H 3.938 . . 335 45 45 GLU HB2 H 1.989 . . 336 45 45 GLU HB3 H 1.989 . . 337 45 45 GLU HG2 H 2.251 . . 338 45 45 GLU HG3 H 2.251 . . 339 45 45 GLU CA C 58.661 . . 340 45 45 GLU CB C 27.723 . . 341 45 45 GLU CG C 35.057 . . 342 45 45 GLU N N 121.579 . . 343 46 46 ALA H H 8.174 . . 344 46 46 ALA HA H 4.030 . . 345 46 46 ALA HB H 1.317 . . 346 46 46 ALA CA C 53.767 . . 347 46 46 ALA CB C 16.928 . . 348 46 46 ALA N N 121.488 . . 349 47 47 GLU H H 7.459 . . 350 47 47 GLU HA H 3.963 . . 351 47 47 GLU HB2 H 1.849 . . 352 47 47 GLU HB3 H 1.849 . . 353 47 47 GLU CA C 57.737 . . 354 47 47 GLU CB C 29.003 . . 355 47 47 GLU N N 117.594 . . 356 48 48 LEU H H 8.077 . . 357 48 48 LEU HA H 3.975 . . 358 48 48 LEU HB2 H 2.050 . . 359 48 48 LEU HB3 H 1.152 . . 360 48 48 LEU HD1 H 0.787 . . 361 48 48 LEU HD2 H 0.743 . . 362 48 48 LEU CA C 56.993 . . 363 48 48 LEU CB C 41.304 . . 364 48 48 LEU CD1 C 24.653 . . 365 48 48 LEU CD2 C 22.097 . . 366 48 48 LEU N N 120.575 . . 367 49 49 GLN H H 8.200 . . 368 49 49 GLN HA H 3.724 . . 369 49 49 GLN HB2 H 2.134 . . 370 49 49 GLN HB3 H 2.073 . . 371 49 49 GLN HG2 H 2.380 . . 372 49 49 GLN HG3 H 2.380 . . 373 49 49 GLN CA C 57.325 . . 374 49 49 GLN CB C 26.874 . . 375 49 49 GLN CG C 32.929 . . 376 49 49 GLN N N 119.173 . . 377 50 50 ASP H H 8.056 . . 378 50 50 ASP HA H 4.333 . . 379 50 50 ASP HB2 H 2.702 . . 380 50 50 ASP CA C 56.378 . . 381 50 50 ASP CB C 38.982 . . 382 50 50 ASP N N 120.574 . . 383 51 51 MET H H 7.721 . . 384 51 51 MET HA H 3.944 . . 385 51 51 MET HB2 H 2.761 . . 386 51 51 MET HB3 H 2.761 . . 387 51 51 MET CA C 58.318 . . 388 51 51 MET CB C 32.238 . . 389 51 51 MET N N 119.855 . . 390 52 52 ILE H H 7.679 . . 391 52 52 ILE HA H 3.480 . . 392 52 52 ILE HB H 1.948 . . 393 52 52 ILE HG12 H 1.395 . . 394 52 52 ILE HG13 H 1.288 . . 395 52 52 ILE HG2 H 0.648 . . 396 52 52 ILE HD1 H 0.595 . . 397 52 52 ILE CA C 62.519 . . 398 52 52 ILE CB C 35.284 . . 399 52 52 ILE CG1 C 27.503 . . 400 52 52 ILE CG2 C 14.978 . . 401 52 52 ILE CD1 C 10.082 . . 402 52 52 ILE N N 118.493 . . 403 53 53 ASN H H 8.598 . . 404 53 53 ASN HA H 4.333 . . 405 53 53 ASN HB2 H 2.933 . . 406 53 53 ASN HB3 H 2.797 . . 407 53 53 ASN CA C 54.698 . . 408 53 53 ASN CB C 36.705 . . 409 53 53 ASN N N 118.554 . . 410 54 54 GLU H H 7.370 . . 411 54 54 GLU HA H 3.953 . . 412 54 54 GLU HB2 H 2.050 . . 413 54 54 GLU HB3 H 1.966 . . 414 54 54 GLU HG2 H 2.252 . . 415 54 54 GLU HG3 H 2.252 . . 416 54 54 GLU CA C 57.531 . . 417 54 54 GLU CB C 28.901 . . 418 54 54 GLU N N 117.090 . . 419 55 55 VAL H H 7.095 . . 420 55 55 VAL HA H 4.136 . . 421 55 55 VAL HB H 2.050 . . 422 55 55 VAL HG1 H 0.897 . . 423 55 55 VAL HG2 H 0.900 . . 424 55 55 VAL CA C 59.921 . . 425 55 55 VAL CB C 31.804 . . 426 55 55 VAL CG1 C 21.758 . . 427 55 55 VAL CG2 C 19.843 . . 428 55 55 VAL N N 113.223 . . 429 56 56 ASP H H 7.648 . . 430 56 56 ASP HA H 4.368 . . 431 56 56 ASP HB2 H 2.650 . . 432 56 56 ASP CA C 52.525 . . 433 56 56 ASP CB C 39.222 . . 434 56 56 ASP N N 121.574 . . 435 57 57 ALA H H 8.002 . . 436 57 57 ALA HA H 4.152 . . 437 57 57 ALA HB H 1.479 . . 438 57 57 ALA CA C 53.123 . . 439 57 57 ALA CB C 18.561 . . 440 57 57 ALA N N 132.024 . . 441 58 58 ASP H H 8.168 . . 442 58 58 ASP HA H 4.490 . . 443 58 58 ASP HB2 H 2.979 . . 444 58 58 ASP HB3 H 2.631 . . 445 58 58 ASP CA C 51.535 . . 446 58 58 ASP CB C 38.680 . . 447 58 58 ASP N N 114.562 . . 448 59 59 GLY H H 7.520 . . 449 59 59 GLY HA2 H 3.764 . . 450 59 59 GLY HA3 H 3.764 . . 451 59 59 GLY CA C 46.023 . . 452 59 59 GLY N N 109.129 . . 453 61 61 GLY H H 10.484 . . 454 61 61 GLY HA2 H 4.212 . . 455 61 61 GLY HA3 H 3.417 . . 456 61 61 GLY CA C 44.198 . . 457 61 61 GLY N N 113.999 . . 458 62 62 THR H H 7.564 . . 459 62 62 THR HA H 4.735 . . 460 62 62 THR HB H 3.936 . . 461 62 62 THR HG2 H 1.065 . . 462 62 62 THR CA C 58.099 . . 463 62 62 THR CB C 71.089 . . 464 62 62 THR CG2 C 21.191 . . 465 62 62 THR N N 109.102 . . 466 63 63 ILE H H 8.685 . . 467 63 63 ILE HA H 5.114 . . 468 63 63 ILE HB H 2.011 . . 469 63 63 ILE HG12 H 1.132 . . 470 63 63 ILE HG13 H 1.149 . . 471 63 63 ILE HG2 H 1.170 . . 472 63 63 ILE HD1 H 0.748 . . 473 63 63 ILE CA C 57.819 . . 474 63 63 ILE CB C 37.939 . . 475 63 63 ILE CG1 C 25.851 . . 476 63 63 ILE CG2 C 16.902 . . 477 63 63 ILE CD1 C 11.302 . . 478 63 63 ILE N N 124.383 . . 479 64 64 ASP H H 8.869 . . 480 64 64 ASP HA H 5.447 . . 481 64 64 ASP HB2 H 3.071 . . 482 64 64 ASP HB3 H 2.720 . . 483 64 64 ASP CA C 50.705 . . 484 64 64 ASP CB C 41.035 . . 485 64 64 ASP N N 129.029 . . 486 65 65 PHE H H 8.894 . . 487 65 65 PHE HA H 3.940 . . 488 65 65 PHE HB2 H 3.696 . . 489 65 65 PHE HB3 H 3.696 . . 490 65 65 PHE HD1 H 6.701 . . 491 65 65 PHE HE1 H 7.127 . . 492 65 65 PHE HE2 H 6.669 . . 493 65 65 PHE HZ H 7.342 . . 494 65 65 PHE CA C 61.754 . . 495 65 65 PHE CB C 34.749 . . 496 65 65 PHE N N 119.411 . . 497 66 66 PRO HA H 3.811 . . 498 67 67 GLU H H 8.307 . . 499 67 67 GLU HA H 3.952 . . 500 67 67 GLU CA C 58.039 . . 501 67 67 GLU CB C 28.419 . . 502 67 67 GLU N N 118.845 . . 503 68 68 PHE H H 8.591 . . 504 68 68 PHE HA H 3.902 . . 505 68 68 PHE HB2 H 3.079 . . 506 68 68 PHE HB3 H 3.079 . . 507 68 68 PHE HD1 H 6.967 . . 508 68 68 PHE HE1 H 7.138 . . 509 68 68 PHE CA C 60.348 . . 510 68 68 PHE CB C 39.174 . . 511 68 68 PHE N N 124.517 . . 512 69 69 LEU H H 8.773 . . 513 69 69 LEU HA H 3.322 . . 514 69 69 LEU HB2 H 1.160 . . 515 69 69 LEU HB3 H 1.210 . . 516 69 69 LEU HG H 0.891 . . 517 69 69 LEU HD1 H 0.504 . . 518 69 69 LEU HD2 H 0.600 . . 519 69 69 LEU CA C 56.560 . . 520 69 69 LEU CB C 40.105 . . 521 69 69 LEU CD1 C 23.975 . . 522 69 69 LEU CD2 C 23.003 . . 523 69 69 LEU N N 120.473 . . 524 70 70 THR H H 7.926 . . 525 70 70 THR HA H 3.691 . . 526 70 70 THR HB H 4.106 . . 527 70 70 THR HG2 H 1.141 . . 528 70 70 THR CA C 65.391 . . 529 70 70 THR CB C 67.424 . . 530 70 70 THR CG2 C 20.448 . . 531 70 70 THR N N 116.427 . . 532 71 71 MET H H 7.466 . . 533 71 71 MET HA H 3.939 . . 534 71 71 MET HB2 H 2.064 . . 535 71 71 MET HB3 H 2.064 . . 536 71 71 MET CA C 54.255 . . 537 71 71 MET CB C 30.323 . . 538 71 71 MET N N 121.718 . . 539 72 72 MET H H 7.999 . . 540 72 72 MET HA H 3.932 . . 541 72 72 MET CA C 55.020 . . 542 72 72 MET CB C 29.514 . . 543 72 72 MET N N 118.854 . . 544 73 73 ALA H H 8.207 . . 545 73 73 ALA HA H 3.956 . . 546 73 73 ALA HB H 1.324 . . 547 73 73 ALA CA C 53.740 . . 548 73 73 ALA CB C 16.892 . . 549 73 73 ALA N N 121.369 . . 550 74 74 ARG H H 7.851 . . 551 74 74 ARG CA C 58.322 . . 552 74 74 ARG CB C 27.681 . . 553 74 74 ARG N N 121.324 . . 554 76 76 MET H H 8.021 . . 555 76 76 MET HA H 4.151 . . 556 76 76 MET HB2 H 2.051 . . 557 76 76 MET HB3 H 2.051 . . 558 76 76 MET CA C 56.326 . . 559 76 76 MET CB C 31.648 . . 560 76 76 MET N N 116.439 . . 561 77 77 LYS H H 7.305 . . 562 77 77 LYS HA H 4.296 . . 563 77 77 LYS HB2 H 1.878 . . 564 77 77 LYS HB3 H 1.747 . . 565 77 77 LYS HG2 H 1.451 . . 566 77 77 LYS HG3 H 1.451 . . 567 77 77 LYS CA C 55.117 . . 568 77 77 LYS CB C 31.978 . . 569 77 77 LYS CG C 23.440 . . 570 77 77 LYS CD C 28.041 . . 571 77 77 LYS N N 117.514 . . 572 78 78 ASP H H 7.669 . . 573 78 78 ASP HA H 4.623 . . 574 78 78 ASP HB2 H 2.768 . . 575 78 78 ASP HB3 H 2.768 . . 576 78 78 ASP CA C 53.281 . . 577 78 78 ASP CB C 40.092 . . 578 78 78 ASP N N 121.067 . . 579 79 79 THR H H 8.071 . . 580 79 79 THR HA H 4.226 . . 581 79 79 THR HB H 4.282 . . 582 79 79 THR HG2 H 1.180 . . 583 79 79 THR CA C 61.323 . . 584 79 79 THR CB C 67.961 . . 585 79 79 THR CG2 C 20.333 . . 586 79 79 THR N N 115.653 . . 587 80 80 ASP H H 8.402 . . 588 80 80 ASP HA H 4.721 . . 589 80 80 ASP HB2 H 2.700 . . 590 80 80 ASP HB3 H 2.610 . . 591 80 80 ASP CA C 53.394 . . 592 80 80 ASP CB C 39.831 . . 593 80 80 ASP N N 123.261 . . 594 81 81 SER H H 8.019 . . 595 81 81 SER HA H 4.620 . . 596 81 81 SER HB2 H 3.917 . . 597 81 81 SER HB3 H 3.917 . . 598 81 81 SER CA C 56.761 . . 599 81 81 SER CB C 62.573 . . 600 81 81 SER N N 116.294 . . 601 82 82 GLU H H 8.369 . . 602 82 82 GLU HA H 4.003 . . 603 82 82 GLU HB2 H 2.052 . . 604 82 82 GLU HB3 H 2.052 . . 605 82 82 GLU HG2 H 2.242 . . 606 82 82 GLU HG3 H 2.242 . . 607 82 82 GLU CA C 58.084 . . 608 82 82 GLU CB C 28.326 . . 609 82 82 GLU N N 123.989 . . 610 85 85 ILE H H 7.935 . . 611 85 85 ILE HA H 3.793 . . 612 85 85 ILE HB H 2.152 . . 613 85 85 ILE HG12 H 1.785 . . 614 85 85 ILE HG2 H 1.104 . . 615 85 85 ILE HD1 H 0.771 . . 616 85 85 ILE CA C 64.138 . . 617 85 85 ILE CB C 36.047 . . 618 85 85 ILE CG1 C 28.163 . . 619 85 85 ILE CG2 C 17.766 . . 620 85 85 ILE CD1 C 11.948 . . 621 85 85 ILE N N 120.942 . . 622 86 86 ARG H H 8.450 . . 623 86 86 ARG HA H 4.064 . . 624 86 86 ARG HB2 H 1.991 . . 625 86 86 ARG HB3 H 1.991 . . 626 86 86 ARG CA C 58.835 . . 627 86 86 ARG CB C 28.412 . . 628 86 86 ARG N N 121.754 . . 629 87 87 GLU H H 7.891 . . 630 87 87 GLU HA H 4.014 . . 631 87 87 GLU HB2 H 2.030 . . 632 87 87 GLU HB3 H 2.030 . . 633 87 87 GLU HG2 H 2.261 . . 634 87 87 GLU HG3 H 2.261 . . 635 87 87 GLU CA C 57.724 . . 636 87 87 GLU CB C 27.979 . . 637 87 87 GLU N N 119.464 . . 638 88 88 ALA H H 8.068 . . 639 88 88 ALA HA H 4.027 . . 640 88 88 ALA HB H 1.723 . . 641 88 88 ALA CA C 55.363 . . 642 88 88 ALA CB C 16.766 . . 643 88 88 ALA N N 121.907 . . 644 89 89 PHE H H 8.436 . . 645 89 89 PHE HA H 3.154 . . 646 89 89 PHE HB2 H 2.821 . . 647 89 89 PHE HB3 H 2.821 . . 648 89 89 PHE HD1 H 6.492 . . 649 89 89 PHE HD2 H 6.492 . . 650 89 89 PHE HE1 H 6.940 . . 651 89 89 PHE HE2 H 6.965 . . 652 89 89 PHE HZ H 6.924 . . 653 89 89 PHE CA C 61.052 . . 654 89 89 PHE CB C 37.982 . . 655 89 89 PHE N N 118.964 . . 656 90 90 ARG H H 7.820 . . 657 90 90 ARG HA H 3.780 . . 658 90 90 ARG HB2 H 1.899 . . 659 90 90 ARG HB3 H 1.899 . . 660 90 90 ARG HD2 H 3.161 . . 661 90 90 ARG HD3 H 3.161 . . 662 90 90 ARG CA C 57.765 . . 663 90 90 ARG CB C 29.084 . . 664 90 90 ARG CG C 26.683 . . 665 90 90 ARG CD C 42.356 . . 666 90 90 ARG N N 116.984 . . 667 91 91 VAL H H 7.381 . . 668 91 91 VAL HA H 3.425 . . 669 91 91 VAL HB H 2.147 . . 670 91 91 VAL HG1 H 0.940 . . 671 91 91 VAL HG2 H 0.551 . . 672 91 91 VAL CA C 64.445 . . 673 91 91 VAL CB C 29.837 . . 674 91 91 VAL CG1 C 21.555 . . 675 91 91 VAL CG2 C 20.277 . . 676 91 91 VAL N N 118.507 . . 677 92 92 PHE H H 6.949 . . 678 92 92 PHE HA H 4.111 . . 679 92 92 PHE HB2 H 2.605 . . 680 92 92 PHE HB3 H 2.605 . . 681 92 92 PHE HD1 H 7.174 . . 682 92 92 PHE CA C 58.343 . . 683 92 92 PHE CB C 39.886 . . 684 92 92 PHE N N 115.584 . . 685 93 93 ASP H H 7.765 . . 686 93 93 ASP HA H 4.545 . . 687 93 93 ASP HB2 H 2.201 . . 688 93 93 ASP HB3 H 1.309 . . 689 93 93 ASP CA C 51.051 . . 690 93 93 ASP CB C 37.513 . . 691 93 93 ASP N N 117.597 . . 692 94 94 LYS H H 7.647 . . 693 94 94 LYS HA H 3.855 . . 694 94 94 LYS HB2 H 1.763 . . 695 94 94 LYS HB3 H 1.763 . . 696 94 94 LYS HG2 H 1.408 . . 697 94 94 LYS HG3 H 1.408 . . 698 94 94 LYS HD2 H 1.525 . . 699 94 94 LYS HD3 H 1.525 . . 700 94 94 LYS HE2 H 2.721 . . 701 94 94 LYS HE3 H 2.721 . . 702 94 94 LYS CA C 57.550 . . 703 94 94 LYS CB C 31.144 . . 704 94 94 LYS CG C 22.643 . . 705 94 94 LYS CD C 26.874 . . 706 94 94 LYS CE C 40.436 . . 707 94 94 LYS N N 126.301 . . 708 95 95 ASP H H 8.131 . . 709 95 95 ASP HA H 4.498 . . 710 95 95 ASP HB2 H 3.004 . . 711 95 95 ASP HB3 H 2.606 . . 712 95 95 ASP CA C 51.757 . . 713 95 95 ASP CB C 38.367 . . 714 95 95 ASP N N 114.851 . . 715 96 96 GLY H H 7.709 . . 716 96 96 GLY HA2 H 3.799 . . 717 96 96 GLY HA3 H 3.799 . . 718 96 96 GLY CA C 45.917 . . 719 96 96 GLY N N 109.952 . . 720 97 97 ASN H H 8.298 . . 721 97 97 ASN HA H 4.586 . . 722 97 97 ASN HB2 H 3.362 . . 723 97 97 ASN HB3 H 2.599 . . 724 97 97 ASN CA C 51.469 . . 725 97 97 ASN CB C 36.931 . . 726 97 97 ASN N N 120.276 . . 727 98 98 GLY H H 10.555 . . 728 98 98 GLY HA2 H 4.008 . . 729 98 98 GLY HA3 H 3.401 . . 730 98 98 GLY CA C 43.702 . . 731 98 98 GLY N N 113.329 . . 732 99 99 TYR H H 7.590 . . 733 99 99 TYR HA H 4.966 . . 734 99 99 TYR HB2 H 2.471 . . 735 99 99 TYR HB3 H 2.471 . . 736 99 99 TYR HD1 H 6.703 . . 737 99 99 TYR CA C 54.926 . . 738 99 99 TYR CB C 41.646 . . 739 99 99 TYR N N 116.943 . . 740 100 100 ILE H H 10.058 . . 741 100 100 ILE HA H 4.598 . . 742 100 100 ILE HB H 1.699 . . 743 100 100 ILE HG2 H 0.817 . . 744 100 100 ILE HD1 H 0.234 . . 745 100 100 ILE CA C 59.934 . . 746 100 100 ILE CB C 37.847 . . 747 100 100 ILE CG1 C 25.589 . . 748 100 100 ILE CG2 C 15.970 . . 749 100 100 ILE CD1 C 14.367 . . 750 100 100 ILE N N 128.016 . . 751 101 101 SER H H 8.883 . . 752 101 101 SER HA H 4.804 . . 753 101 101 SER HB2 H 4.314 . . 754 101 101 SER HB3 H 3.884 . . 755 101 101 SER CA C 54.307 . . 756 101 101 SER CB C 65.736 . . 757 101 101 SER N N 124.475 . . 758 102 102 ALA H H 9.209 . . 759 102 102 ALA HA H 3.846 . . 760 102 102 ALA HB H 1.432 . . 761 102 102 ALA CA C 54.576 . . 762 102 102 ALA CB C 16.744 . . 763 102 102 ALA N N 123.687 . . 764 103 103 ALA H H 8.170 . . 765 103 103 ALA HA H 3.993 . . 766 103 103 ALA HB H 1.380 . . 767 103 103 ALA CA C 54.091 . . 768 103 103 ALA CB C 17.171 . . 769 103 103 ALA N N 119.330 . . 770 104 104 GLU H H 7.606 . . 771 104 104 GLU HA H 3.941 . . 772 104 104 GLU HB2 H 2.251 . . 773 104 104 GLU HB3 H 1.799 . . 774 104 104 GLU CA C 57.713 . . 775 104 104 GLU CB C 28.580 . . 776 104 104 GLU N N 119.173 . . 777 105 105 LEU H H 8.365 . . 778 105 105 LEU HA H 4.167 . . 779 105 105 LEU HB2 H 1.958 . . 780 105 105 LEU HB3 H 1.384 . . 781 105 105 LEU HD1 H 0.937 . . 782 105 105 LEU HD2 H 0.935 . . 783 105 105 LEU CA C 57.570 . . 784 105 105 LEU CB C 40.451 . . 785 105 105 LEU CD1 C 25.070 . . 786 105 105 LEU CD2 C 23.329 . . 787 105 105 LEU N N 121.732 . . 788 106 106 ARG H H 8.765 . . 789 106 106 ARG HA H 3.725 . . 790 106 106 ARG HB2 H 1.942 . . 791 106 106 ARG HB3 H 1.942 . . 792 106 106 ARG HG2 H 1.603 . . 793 106 106 ARG HG3 H 1.603 . . 794 106 106 ARG HD2 H 3.139 . . 795 106 106 ARG HD3 H 3.139 . . 796 106 106 ARG CA C 58.768 . . 797 106 106 ARG CB C 29.133 . . 798 106 106 ARG CG C 26.671 . . 799 106 106 ARG CD C 42.453 . . 800 106 106 ARG N N 119.023 . . 801 107 107 HIS H H 8.103 . . 802 107 107 HIS HA H 4.253 . . 803 107 107 HIS HB2 H 3.345 . . 804 107 107 HIS HB3 H 3.219 . . 805 107 107 HIS CA C 58.865 . . 806 107 107 HIS CB C 29.221 . . 807 107 107 HIS N N 120.881 . . 808 108 108 VAL H H 7.842 . . 809 108 108 VAL HA H 3.467 . . 810 108 108 VAL HB H 2.004 . . 811 108 108 VAL HG1 H 0.898 . . 812 108 108 VAL HG2 H 0.460 . . 813 108 108 VAL CA C 65.633 . . 814 108 108 VAL CB C 30.565 . . 815 108 108 VAL CG1 C 22.110 . . 816 108 108 VAL CG2 C 19.431 . . 817 108 108 VAL N N 119.559 . . 818 109 109 MET H H 8.168 . . 819 109 109 MET HA H 4.237 . . 820 109 109 MET HB2 H 1.950 . . 821 109 109 MET HB3 H 2.141 . . 822 109 109 MET HG2 H 2.557 . . 823 109 109 MET HG3 H 2.722 . . 824 109 109 MET CA C 56.195 . . 825 109 109 MET CB C 29.011 . . 826 109 109 MET N N 116.039 . . 827 110 110 THR H H 8.490 . . 828 110 110 THR HA H 3.961 . . 829 110 110 THR HB H 4.233 . . 830 110 110 THR HG2 H 1.162 . . 831 110 110 THR CA C 65.350 . . 832 110 110 THR CB C 67.303 . . 833 110 110 THR CG2 C 20.236 . . 834 110 110 THR N N 117.108 . . 835 111 111 ASN H H 7.868 . . 836 111 111 ASN HA H 4.328 . . 837 111 111 ASN HB2 H 2.797 . . 838 111 111 ASN HB3 H 2.661 . . 839 111 111 ASN CA C 54.755 . . 840 111 111 ASN CB C 36.483 . . 841 111 111 ASN N N 124.075 . . 842 112 112 LEU H H 7.710 . . 843 112 112 LEU HA H 4.169 . . 844 112 112 LEU HB2 H 1.882 . . 845 112 112 LEU HB3 H 1.564 . . 846 112 112 LEU HG H 1.736 . . 847 112 112 LEU HD1 H 0.738 . . 848 112 112 LEU HD2 H 0.679 . . 849 112 112 LEU CA C 54.275 . . 850 112 112 LEU CB C 41.298 . . 851 112 112 LEU CD1 C 24.850 . . 852 112 112 LEU CD2 C 22.095 . . 853 112 112 LEU N N 118.868 . . 854 113 113 GLY H H 7.672 . . 855 113 113 GLY HA2 H 4.191 . . 856 113 113 GLY HA3 H 3.626 . . 857 113 113 GLY CA C 43.948 . . 858 113 113 GLY N N 106.547 . . 859 114 114 GLU H H 7.921 . . 860 114 114 GLU HA H 4.354 . . 861 114 114 GLU HB2 H 1.587 . . 862 114 114 GLU HB3 H 1.587 . . 863 114 114 GLU HG2 H 1.950 . . 864 114 114 GLU HG3 H 1.950 . . 865 114 114 GLU CA C 53.374 . . 866 114 114 GLU CB C 29.354 . . 867 114 114 GLU CG C 33.939 . . 868 114 114 GLU N N 121.825 . . 869 115 115 LYS H H 8.496 . . 870 115 115 LYS HA H 4.318 . . 871 115 115 LYS HB2 H 1.653 . . 872 115 115 LYS HB3 H 1.596 . . 873 115 115 LYS HG2 H 1.291 . . 874 115 115 LYS HG3 H 1.241 . . 875 115 115 LYS CA C 54.323 . . 876 115 115 LYS CB C 30.753 . . 877 115 115 LYS CG C 23.254 . . 878 115 115 LYS CD C 27.806 . . 879 115 115 LYS N N 125.871 . . 880 116 116 LEU H H 7.998 . . 881 116 116 LEU HA H 4.711 . . 882 116 116 LEU HB2 H 1.518 . . 883 116 116 LEU HB3 H 1.421 . . 884 116 116 LEU HG H 1.922 . . 885 116 116 LEU HD1 H 0.728 . . 886 116 116 LEU HD2 H 0.745 . . 887 116 116 LEU CA C 52.673 . . 888 116 116 LEU CB C 43.459 . . 889 116 116 LEU CD1 C 25.216 . . 890 116 116 LEU CD2 C 22.537 . . 891 116 116 LEU N N 125.547 . . 892 117 117 THR H H 9.239 . . 893 117 117 THR HA H 4.387 . . 894 117 117 THR HB H 4.683 . . 895 117 117 THR HG2 H 1.258 . . 896 117 117 THR CA C 59.332 . . 897 117 117 THR CB C 69.896 . . 898 117 117 THR CG2 C 20.492 . . 899 117 117 THR N N 115.407 . . 900 118 118 ASP H H 8.812 . . 901 118 118 ASP HA H 4.137 . . 902 118 118 ASP HB2 H 2.673 . . 903 118 118 ASP HB3 H 2.518 . . 904 118 118 ASP CA C 56.630 . . 905 118 118 ASP CB C 38.435 . . 906 118 118 ASP N N 121.783 . . 907 119 119 GLU H H 8.532 . . 908 119 119 GLU HA H 4.024 . . 909 119 119 GLU CA C 58.664 . . 910 119 119 GLU CB C 27.837 . . 911 119 119 GLU N N 119.752 . . 912 121 121 VAL H H 7.975 . . 913 121 121 VAL HA H 3.531 . . 914 121 121 VAL HB H 2.164 . . 915 121 121 VAL HG1 H 0.909 . . 916 121 121 VAL HG2 H 0.965 . . 917 121 121 VAL CA C 65.640 . . 918 121 121 VAL CB C 30.259 . . 919 121 121 VAL CG1 C 22.218 . . 920 121 121 VAL CG2 C 20.986 . . 921 121 121 VAL N N 121.126 . . 922 122 122 ASP H H 8.000 . . 923 122 122 ASP HA H 4.254 . . 924 122 122 ASP HB2 H 2.674 . . 925 122 122 ASP HB3 H 2.540 . . 926 122 122 ASP CA C 56.302 . . 927 122 122 ASP CB C 39.291 . . 928 122 122 ASP N N 120.159 . . 929 123 123 GLU H H 7.954 . . 930 123 123 GLU HA H 3.928 . . 931 123 123 GLU HB2 H 2.010 . . 932 123 123 GLU HB3 H 2.010 . . 933 123 123 GLU HG2 H 2.234 . . 934 123 123 GLU HG3 H 2.234 . . 935 123 123 GLU CA C 57.960 . . 936 123 123 GLU CB C 28.278 . . 937 123 123 GLU N N 120.079 . . 938 124 124 MET H H 7.567 . . 939 124 124 MET HA H 3.954 . . 940 124 124 MET HB2 H 2.747 . . 941 124 124 MET HB3 H 2.727 . . 942 124 124 MET CA C 58.289 . . 943 124 124 MET CB C 32.175 . . 944 124 124 MET N N 119.711 . . 945 125 125 ILE H H 7.711 . . 946 125 125 ILE HA H 3.423 . . 947 125 125 ILE HB H 2.090 . . 948 125 125 ILE HG12 H 1.386 . . 949 125 125 ILE HG13 H 1.345 . . 950 125 125 ILE HG2 H 0.630 . . 951 125 125 ILE HD1 H 0.604 . . 952 125 125 ILE CA C 62.060 . . 953 125 125 ILE CB C 35.004 . . 954 125 125 ILE CG1 C 26.609 . . 955 125 125 ILE CG2 C 14.987 . . 956 125 125 ILE CD1 C 8.905 . . 957 125 125 ILE N N 118.225 . . 958 126 126 ARG H H 8.245 . . 959 126 126 ARG HA H 3.936 . . 960 126 126 ARG HB2 H 1.833 . . 961 126 126 ARG HB3 H 1.833 . . 962 126 126 ARG HD2 H 3.135 . . 963 126 126 ARG HD3 H 3.135 . . 964 126 126 ARG CA C 58.421 . . 965 126 126 ARG CB C 29.011 . . 966 126 126 ARG CG C 26.496 . . 967 126 126 ARG CD C 42.243 . . 968 126 126 ARG N N 118.849 . . 969 127 127 GLU H H 7.615 . . 970 127 127 GLU HA H 3.915 . . 971 127 127 GLU HB2 H 1.974 . . 972 127 127 GLU HB3 H 1.974 . . 973 127 127 GLU HG2 H 2.241 . . 974 127 127 GLU HG3 H 2.241 . . 975 127 127 GLU CA C 57.405 . . 976 127 127 GLU CB C 28.437 . . 977 127 127 GLU N N 116.866 . . 978 128 128 ALA H H 7.090 . . 979 128 128 ALA HA H 4.431 . . 980 128 128 ALA HB H 1.321 . . 981 128 128 ALA CA C 50.569 . . 982 128 128 ALA CB C 20.234 . . 983 128 128 ALA N N 118.800 . . 984 129 129 ASP H H 7.788 . . 985 129 129 ASP HA H 4.394 . . 986 129 129 ASP HB2 H 2.371 . . 987 129 129 ASP HB3 H 2.744 . . 988 129 129 ASP CA C 52.723 . . 989 129 129 ASP CB C 39.313 . . 990 129 129 ASP N N 118.840 . . 991 130 130 ILE H H 8.098 . . 992 130 130 ILE HA H 3.799 . . 993 130 130 ILE HB H 1.906 . . 994 130 130 ILE HG12 H 1.646 . . 995 130 130 ILE HG13 H 1.207 . . 996 130 130 ILE HG2 H 0.861 . . 997 130 130 ILE HD1 H 0.823 . . 998 130 130 ILE CA C 62.440 . . 999 130 130 ILE CB C 37.274 . . 1000 130 130 ILE CG1 C 26.771 . . 1001 130 130 ILE CG2 C 16.073 . . 1002 130 130 ILE CD1 C 11.173 . . 1003 130 130 ILE N N 128.438 . . 1004 131 131 ASP H H 8.307 . . 1005 131 131 ASP HA H 4.404 . . 1006 131 131 ASP HB2 H 2.982 . . 1007 131 131 ASP CA C 52.803 . . 1008 131 131 ASP CB C 38.835 . . 1009 131 131 ASP N N 117.046 . . 1010 132 132 GLY H H 7.547 . . 1011 132 132 GLY CA C 46.242 . . 1012 132 132 GLY N N 109.096 . . 1013 133 133 ASP H H 8.278 . . 1014 133 133 ASP HA H 4.369 . . 1015 133 133 ASP HB2 H 2.873 . . 1016 133 133 ASP HB3 H 2.404 . . 1017 133 133 ASP CA C 52.417 . . 1018 133 133 ASP CB C 39.007 . . 1019 133 133 ASP N N 121.382 . . 1020 134 134 GLY H H 10.224 . . 1021 134 134 GLY HA2 H 3.974 . . 1022 134 134 GLY HA3 H 3.350 . . 1023 134 134 GLY CA C 44.470 . . 1024 134 134 GLY N N 113.335 . . 1025 135 135 GLN H H 7.892 . . 1026 135 135 GLN HA H 4.831 . . 1027 135 135 GLN HB2 H 1.919 . . 1028 135 135 GLN HB3 H 1.634 . . 1029 135 135 GLN CA C 52.044 . . 1030 135 135 GLN CB C 31.473 . . 1031 135 135 GLN N N 116.165 . . 1032 136 136 VAL H H 9.009 . . 1033 136 136 VAL HA H 5.139 . . 1034 136 136 VAL HB H 2.141 . . 1035 136 136 VAL HG1 H 0.835 . . 1036 136 136 VAL HG2 H 1.186 . . 1037 136 136 VAL CA C 60.381 . . 1038 136 136 VAL CB C 32.594 . . 1039 136 136 VAL CG1 C 21.356 . . 1040 136 136 VAL CG2 C 20.136 . . 1041 136 136 VAL N N 126.049 . . 1042 137 137 ASN H H 9.451 . . 1043 137 137 ASN HA H 5.266 . . 1044 137 137 ASN HB2 H 2.848 . . 1045 137 137 ASN HB3 H 3.103 . . 1046 137 137 ASN CA C 49.758 . . 1047 137 137 ASN CB C 37.297 . . 1048 137 137 ASN N N 129.771 . . 1049 138 138 TYR H H 8.259 . . 1050 138 138 TYR HA H 3.282 . . 1051 138 138 TYR HB2 H 2.309 . . 1052 138 138 TYR HD1 H 6.253 . . 1053 138 138 TYR HD2 H 6.243 . . 1054 138 138 TYR HE1 H 6.450 . . 1055 138 138 TYR CA C 61.235 . . 1056 138 138 TYR CB C 36.677 . . 1057 138 138 TYR N N 119.676 . . 1058 139 139 GLU H H 8.021 . . 1059 139 139 GLU HA H 3.605 . . 1060 139 139 GLU HB2 H 1.975 . . 1061 139 139 GLU HB3 H 2.090 . . 1062 139 139 GLU HG2 H 2.274 . . 1063 139 139 GLU HG3 H 2.229 . . 1064 139 139 GLU CA C 59.019 . . 1065 139 139 GLU CB C 27.603 . . 1066 139 139 GLU CG C 35.876 . . 1067 139 139 GLU N N 119.245 . . 1068 140 140 GLU H H 8.674 . . 1069 140 140 GLU HA H 3.910 . . 1070 140 140 GLU HB2 H 2.253 . . 1071 140 140 GLU HB3 H 2.504 . . 1072 140 140 GLU CA C 57.585 . . 1073 140 140 GLU CB C 27.971 . . 1074 140 140 GLU N N 120.560 . . 1075 141 141 PHE H H 8.617 . . 1076 141 141 PHE HA H 3.893 . . 1077 141 141 PHE HB2 H 3.099 . . 1078 141 141 PHE HB3 H 3.099 . . 1079 141 141 PHE HD1 H 6.910 . . 1080 141 141 PHE HE1 H 7.136 . . 1081 141 141 PHE HE2 H 7.141 . . 1082 141 141 PHE HZ H 6.940 . . 1083 141 141 PHE CA C 60.223 . . 1084 141 141 PHE CB C 38.917 . . 1085 141 141 PHE N N 125.080 . . 1086 142 142 VAL H H 8.486 . . 1087 142 142 VAL HA H 3.125 . . 1088 142 142 VAL HB H 1.766 . . 1089 142 142 VAL HG1 H 0.451 . . 1090 142 142 VAL HG2 H 0.684 . . 1091 142 142 VAL CA C 65.708 . . 1092 142 142 VAL CB C 30.202 . . 1093 142 142 VAL CG1 C 21.786 . . 1094 142 142 VAL CG2 C 20.167 . . 1095 142 142 VAL N N 119.013 . . 1096 143 143 GLN H H 7.802 . . 1097 143 143 GLN HA H 3.842 . . 1098 143 143 GLN HB2 H 2.053 . . 1099 143 143 GLN HB3 H 2.053 . . 1100 143 143 GLN HG2 H 2.337 . . 1101 143 143 GLN HG3 H 2.337 . . 1102 143 143 GLN HE21 H 7.371 . . 1103 143 143 GLN HE22 H 6.750 . . 1104 143 143 GLN CA C 57.646 . . 1105 143 143 GLN CB C 26.958 . . 1106 143 143 GLN CG C 32.865 . . 1107 143 143 GLN N N 119.955 . . 1108 144 144 MET H H 7.624 . . 1109 144 144 MET HA H 4.139 . . 1110 144 144 MET HB2 H 2.415 . . 1111 144 144 MET HB3 H 2.415 . . 1112 144 144 MET CA C 57.483 . . 1113 144 144 MET CB C 30.449 . . 1114 144 144 MET N N 118.713 . . 1115 145 145 MET H H 7.492 . . 1116 145 145 MET HA H 4.198 . . 1117 145 145 MET HB2 H 1.841 . . 1118 145 145 MET HB3 H 2.014 . . 1119 145 145 MET CA C 53.719 . . 1120 145 145 MET N N 115.179 . . 1121 146 146 THR H H 7.403 . . 1122 146 146 THR HA H 4.287 . . 1123 146 146 THR HB H 4.182 . . 1124 146 146 THR HG2 H 1.108 . . 1125 146 146 THR CA C 60.602 . . 1126 146 146 THR CB C 69.271 . . 1127 146 146 THR CG2 C 19.979 . . 1128 146 146 THR N N 109.759 . . 1129 147 147 ALA H H 7.825 . . 1130 147 147 ALA HA H 4.236 . . 1131 147 147 ALA HB H 1.335 . . 1132 147 147 ALA CA C 51.536 . . 1133 147 147 ALA CB C 17.859 . . 1134 147 147 ALA N N 127.461 . . 1135 148 148 LYS H H 7.802 . . 1136 148 148 LYS HA H 4.063 . . 1137 148 148 LYS HB2 H 1.750 . . 1138 148 148 LYS HB3 H 1.623 . . 1139 148 148 LYS HG2 H 1.348 . . 1140 148 148 LYS HG3 H 1.348 . . 1141 148 148 LYS HD2 H 1.591 . . 1142 148 148 LYS HD3 H 1.591 . . 1143 148 148 LYS CA C 56.321 . . 1144 148 148 LYS CB C 32.386 . . 1145 148 148 LYS CG C 23.474 . . 1146 148 148 LYS CD C 27.777 . . 1147 148 148 LYS N N 126.662 . . stop_ save_