data_16608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Proinsulin ; _BMRB_accession_number 16608 _BMRB_flat_file_name bmr16608.str _Entry_type original _Submission_date 2009-11-13 _Accession_date 2009-11-13 _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 Yang Yanwu . . 2 Hua Qing-hua . . 3 Mackin Robert B. . 4 Weiss Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 271 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit entity/assembly name' 2010-03-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Proinsulin: CONNECTING DOMAIN FLEXIBILITY AND PROHORMONE PROCESSING.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20106974 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yanwu . . 2 Hua Qing-Xin . . 3 Liu Jin . . 4 Shimizu Eri H. . 5 Choquette Meredith H. . 6 Mackin Robert B. . 7 Weiss Michael A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7847 _Page_last 7851 _Year 2010 _Details . loop_ _Keyword Proinsulin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Proinsulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Proinsulin $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Proinsulin _Molecular_mass 9379.647 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; FVNQHLCGSDLVEALYLVCG ERGFFYTKPTRREAEDLQVG QVELGGGPGAGSLQPLALEG SLQKRGIVEQCCTSICSLYQ LENYCN ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 ASN 4 GLN 5 HIS 6 LEU 7 CYS 8 GLY 9 SER 10 ASP 11 LEU 12 VAL 13 GLU 14 ALA 15 LEU 16 TYR 17 LEU 18 VAL 19 CYS 20 GLY 21 GLU 22 ARG 23 GLY 24 PHE 25 PHE 26 TYR 27 THR 28 LYS 29 PRO 30 THR 31 ARG 32 ARG 33 GLU 34 ALA 35 GLU 36 ASP 37 LEU 38 GLN 39 VAL 40 GLY 41 GLN 42 VAL 43 GLU 44 LEU 45 GLY 46 GLY 47 GLY 48 PRO 49 GLY 50 ALA 51 GLY 52 SER 53 LEU 54 GLN 55 PRO 56 LEU 57 ALA 58 LEU 59 GLU 60 GLY 61 SER 62 LEU 63 GLN 64 LYS 65 ARG 66 GLY 67 ILE 68 VAL 69 GLU 70 GLN 71 CYS 72 CYS 73 THR 74 SER 75 ILE 76 CYS 77 SER 78 LEU 79 TYR 80 GLN 81 LEU 82 GLU 83 ASN 84 TYR 85 CYS 86 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 4.97e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET-9b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model MSL _Field_strength 700 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM sodium phosphate, PH 7.1 and 50 mM NaCl' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $PIPP stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Proinsulin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PHE HA H 3.7300 . 1 2 1 1 PHE HB2 H 2.9700 . . 3 1 1 PHE HB3 H 2.8600 . 2 4 1 1 PHE HD1 H 7.0500 . 3 5 1 1 PHE HD2 H 7.0500 . 3 6 1 1 PHE HE1 H 7.1300 . 3 7 1 1 PHE HE2 H 7.1300 . 3 8 1 1 PHE HZ H 7.0800 . 1 9 1 1 PHE CA C 58.3600 . 1 10 1 1 PHE CB C 42.4100 . 1 11 1 1 PHE CD1 C 132.9000 . 3 12 1 1 PHE CD2 C 132.9000 . 3 13 1 1 PHE CE1 C 129.5000 . 3 14 1 1 PHE CE2 C 129.5000 . 3 15 2 2 VAL HA H 3.9600 . 1 16 2 2 VAL HB H 1.840 . 1 17 2 2 VAL HG1 H 0.7500 . . 18 2 2 VAL HG2 H 0.7480 . . 19 2 2 VAL CA C 62.00 . 1 20 2 2 VAL CB C 32.8100 . 1 21 2 2 VAL CG1 C 21.0900 . 2 22 2 2 VAL CG2 C 20.5800 . 2 23 3 3 ASN H H 8.5250 . 1 24 3 3 ASN HA H 4.4900 . 1 25 3 3 ASN HB2 H 2.6500 . . 26 3 3 ASN HB3 H 2.740 . 2 27 3 3 ASN HD21 H 7.7400 . 2 28 3 3 ASN HD22 H 7.1900 . 2 29 3 3 ASN CA C 53.700 . 1 30 3 3 ASN CB C 38.2200 . 1 31 3 3 ASN N N 122.5100 . 1 32 3 3 ASN ND2 N 112.9600 . 1 33 4 4 GLN H H 8.1700 . 1 34 4 4 GLN HA H 4.4300 . 1 35 4 4 GLN HB2 H 2.020 . . 36 4 4 GLN HB3 H 1.870 . 2 37 4 4 GLN HE21 H 7.4500 . 2 38 4 4 GLN HE22 H 6.8500 . 2 39 4 4 GLN HG2 H 2.0760 . . 40 4 4 GLN HG3 H 2.1200 . 2 41 4 4 GLN CA C 54.6100 . 1 42 4 4 GLN CB C 31.3700 . 1 43 4 4 GLN CG C 32.9300 . 1 44 4 4 GLN N N 118.1300 . 1 45 4 4 GLN NE2 N 110.9100 . 1 46 5 5 HIS H H 8.5100 . 1 47 5 5 HIS HA H 4.2700 . 1 48 5 5 HIS HB2 H 2.9600 . . 49 5 5 HIS HB3 H 3.3600 . 2 50 5 5 HIS HD2 H 6.8500 . 1 51 5 5 HIS CA C 57.740 . 1 52 5 5 HIS CB C 29.2500 . 1 53 5 5 HIS N N 120.3800 . 1 54 6 6 LEU H H 8.9700 . 1 55 6 6 LEU HA H 4.540 . 1 56 6 6 LEU HB2 H 1.6800 . . 57 6 6 LEU HB3 H 0.6800 . 2 58 6 6 LEU HD1 H 0.78400 . . 59 6 6 LEU HD2 H 0.6800 . . 60 6 6 LEU HG H 1.6000 . 1 61 6 6 LEU CA C 53.6700 . 1 62 6 6 LEU CB C 44.900 . 1 63 6 6 LEU CD1 C 26.5600 . 2 64 6 6 LEU CD2 C 23.8400 . 2 65 6 6 LEU CG C 25.3400 . 1 66 6 6 LEU N N 127.0200 . 1 67 7 7 CYS H H 8.8800 . 1 68 7 7 CYS HB2 H 3.6100 . . 69 7 7 CYS HB3 H 3.6100 . . 70 7 7 CYS CA C 53.9400 . 1 71 7 7 CYS N N 120.9800 . 1 72 8 8 GLY H H 9.3300 . 1 73 8 8 GLY HA2 H 2.9200 . . 74 8 8 GLY HA3 H 3.1700 . 2 75 8 8 GLY CA C 47.50 . 1 76 8 8 GLY N N 112.3300 . 1 77 9 9 SER HA H 4.0500 . 1 78 9 9 SER HB2 H 4.0000 . . 79 9 9 SER HB3 H 4.0000 . . 80 9 9 SER CA C 61.6700 . 1 81 9 9 SER CB C 62.5700 . 1 82 10 10 ASP H H 7.9500 . 1 83 10 10 ASP HA H 4.3300 . 1 84 10 10 ASP HB2 H 2.9400 . . 85 10 10 ASP HB3 H 2.5800 . 2 86 10 10 ASP CA C 57.400 . 1 87 10 10 ASP CB C 39.9400 . 1 88 10 10 ASP N N 120.900 . 1 89 11 11 LEU H H 6.9000 . 1 90 11 11 LEU HA H 3.8500 . 1 91 11 11 LEU HB2 H 1.7600 . . 92 11 11 LEU HB3 H 1.100 . 2 93 11 11 LEU HD1 H 0.5900 . . 94 11 11 LEU HD2 H 0.660 . . 95 11 11 LEU HG H 1.1500 . 1 96 11 11 LEU CA C 57.500 . 1 97 11 11 LEU CB C 40.3600 . 1 98 11 11 LEU CD1 C 22.8800 . 2 99 11 11 LEU CD2 C 25.4000 . 2 100 11 11 LEU CG C 27.0400 . 1 101 11 11 LEU N N 120.9100 . 1 102 12 12 VAL H H 6.9100 . 1 103 12 12 VAL HA H 3.110 . 1 104 12 12 VAL HB H 2.0300 . 1 105 12 12 VAL HG1 H 0.9150 . . 106 12 12 VAL HG2 H 0.9230 . . 107 12 12 VAL CA C 66.7500 . 1 108 12 12 VAL CB C 31.6400 . 1 109 12 12 VAL CG1 C 22.1800 . 2 110 12 12 VAL CG2 C 21.7400 . 2 111 12 12 VAL N N 117.5100 . 1 112 13 13 GLU H H 7.9200 . 1 113 13 13 GLU HA H 4.010 . 1 114 13 13 GLU HB2 H 2.0100 . . 115 13 13 GLU HB3 H 2.0100 . . 116 13 13 GLU HG2 H 2.2400 . . 117 13 13 GLU HG3 H 2.3900 . 2 118 13 13 GLU CA C 59.400 . 1 119 13 13 GLU CB C 29.500 . 1 120 13 13 GLU CG C 36.7500 . 1 121 13 13 GLU N N 116.8700 . 1 122 14 14 ALA H H 7.5400 . 1 123 14 14 ALA HA H 4.0100 . 1 124 14 14 ALA HB H 1.290 . . 125 14 14 ALA CA C 55.300 . 1 126 14 14 ALA CB C 19.1200 . 1 127 14 14 ALA N N 121.4500 . 1 128 15 15 LEU H H 7.9700 . 1 129 15 15 LEU HA H 3.660 . 1 130 15 15 LEU HB2 H 0.920 . . 131 15 15 LEU HB3 H 0.1180 . 2 132 15 15 LEU HD1 H 0.4700 . . 133 15 15 LEU HD2 H 0.130 . . 134 15 15 LEU HG H 1.240 . 1 135 15 15 LEU CA C 57.630 . 1 136 15 15 LEU CB C 40.2100 . 1 137 15 15 LEU CD1 C 23.900 . 2 138 15 15 LEU CD2 C 25.800 . 2 139 15 15 LEU CG C 26.5600 . 1 140 15 15 LEU N N 118.3900 . 1 141 16 16 TYR H H 8.1100 . 1 142 16 16 TYR HA H 4.3100 . 1 143 16 16 TYR HB2 H 3.0800 . . 144 16 16 TYR HB3 H 3.0800 . . 145 16 16 TYR HD1 H 7.200 . 3 146 16 16 TYR HD2 H 7.200 . 3 147 16 16 TYR HE1 H 6.7800 . 3 148 16 16 TYR HE2 H 6.7800 . 3 149 16 16 TYR CA C 61.780 . 1 150 16 16 TYR CB C 38.0600 . 1 151 16 16 TYR CD1 C 133.2100 . 3 152 16 16 TYR CD2 C 133.2100 . 3 153 16 16 TYR CE1 C 118.5000 . 3 154 16 16 TYR CE2 C 118.5000 . 3 155 16 16 TYR N N 119.4400 . 1 156 17 17 LEU H H 7.5200 . 1 157 17 17 LEU HA H 4.0500 . 1 158 17 17 LEU HB2 H 1.8700 . . 159 17 17 LEU HB3 H 1.700 . 2 160 17 17 LEU HD1 H 0.9100 . . 161 17 17 LEU HD2 H 0.8600 . . 162 17 17 LEU HG H 1.7100 . 1 163 17 17 LEU CA C 57.9500 . 1 164 17 17 LEU CB C 42.1600 . 1 165 17 17 LEU CD1 C 24.6500 . 2 166 17 17 LEU CD2 C 23.6600 . 2 167 17 17 LEU CG C 26.9700 . 1 168 17 17 LEU N N 119.7200 . 1 169 18 18 VAL H H 8.360 . 1 170 18 18 VAL HA H 3.6700 . 1 171 18 18 VAL HB H 1.8900 . 1 172 18 18 VAL HG1 H 0.8400 . . 173 18 18 VAL HG2 H 0.7700 . . 174 18 18 VAL CA C 65.5200 . 1 175 18 18 VAL CB C 32.800 . 1 176 18 18 VAL CG1 C 21.9500 . 2 177 18 18 VAL CG2 C 21.2300 . 2 178 18 18 VAL N N 118.1600 . 1 179 19 19 CYS H H 8.7300 . 1 180 19 19 CYS HA H 4.7550 . 1 181 19 19 CYS HB2 H 3.2100 . . 182 19 19 CYS HB3 H 2.8300 . 2 183 19 19 CYS CA C 54.2200 . 1 184 19 19 CYS CB C 36.400 . 1 185 19 19 CYS N N 115.4600 . 1 186 20 20 GLY H H 7.700 . 1 187 20 20 GLY HA2 H 3.9300 . . 188 20 20 GLY HA3 H 3.8100 . 2 189 20 20 GLY CA C 46.7400 . 1 190 20 20 GLY N N 108.8200 . 1 191 21 21 GLU H H 9.0200 . 1 192 21 21 GLU HA H 4.1300 . 1 193 21 21 GLU HB2 H 2.0500 . . 194 21 21 GLU HB3 H 2.0500 . . 195 21 21 GLU HG2 H 2.3200 . . 196 21 21 GLU HG3 H 2.3200 . . 197 21 21 GLU CA C 57.8400 . 1 198 21 21 GLU CB C 29.300 . 1 199 21 21 GLU CG C 36.500 . 1 200 21 21 GLU N N 124.5600 . 1 201 22 22 ARG H H 8.0700 . 1 202 22 22 ARG HA H 4.1060 . 1 203 22 22 ARG HB2 H 2.0860 . . 204 22 22 ARG HB3 H 1.9800 . 2 205 22 22 ARG HD2 H 3.300 . . 206 22 22 ARG HD3 H 3.2400 . 2 207 22 22 ARG HG2 H 1.7800 . . 208 22 22 ARG HG3 H 1.7800 . . 209 22 22 ARG CA C 58.0300 . 1 210 22 22 ARG CB C 31.1300 . 1 211 22 22 ARG CD C 44.0600 . 1 212 22 22 ARG CG C 27.000 . 1 213 22 22 ARG N N 118.100 . 1 214 23 23 GLY H H 7.3300 . 1 215 23 23 GLY HA2 H 4.0600 . . 216 23 23 GLY HA3 H 3.7300 . 2 217 23 23 GLY CA C 44.900 . 1 218 23 23 GLY N N 103.4600 . 1 219 24 24 PHE H H 7.5900 . 1 220 24 24 PHE HA H 4.9700 . 1 221 24 24 PHE HB2 H 3.1800 . . 222 24 24 PHE HB3 H 2.8300 . 2 223 24 24 PHE HD1 H 6.6500 . 3 224 24 24 PHE HD2 H 6.6500 . 3 225 24 24 PHE HE1 H 6.7900 . 3 226 24 24 PHE HE2 H 6.7900 . 3 227 24 24 PHE CA C 55.8300 . 1 228 24 24 PHE CB C 41.6200 . 1 229 24 24 PHE CD1 C 132.424 . 3 230 24 24 PHE CD2 C 132.424 . 3 231 24 24 PHE N N 114.4700 . 1 232 25 25 PHE H H 8.32 . 1 233 25 25 PHE HA H 4.6800 . 1 234 25 25 PHE HB2 H 3.0700 . . 235 25 25 PHE HB3 H 3.0700 . . 236 25 25 PHE HD1 H 7.130 . 3 237 25 25 PHE HD2 H 7.130 . 3 238 25 25 PHE CA C 56.8400 . 1 239 25 25 PHE CB C 40.00 . 1 240 25 25 PHE CD1 C 131.8400 . 3 241 25 25 PHE CD2 C 131.8400 . 3 242 26 26 TYR H H 7.9000 . 1 243 26 26 TYR HA H 4.56000 . 1 244 26 26 TYR HB2 H 2.8400 . . 245 26 26 TYR HB3 H 2.8400 . . 246 26 26 TYR HD1 H 6.9000 . 3 247 26 26 TYR HD2 H 6.9000 . 3 248 26 26 TYR HE1 H 6.6600 . 3 249 26 26 TYR HE2 H 6.6600 . 3 250 26 26 TYR CA C 58.4500 . 1 251 26 26 TYR CB C 39.7600 . 1 252 26 26 TYR CD1 C 132.7300 . 3 253 26 26 TYR CD2 C 132.7300 . 3 254 26 26 TYR CE1 C 118.0500 . 3 255 26 26 TYR CE2 C 118.0500 . 3 256 27 27 THR H H 7.890 . 1 257 27 27 THR HA H 4.2800 . 1 258 27 27 THR HB H 3.9900 . 1 259 27 27 THR HG2 H 1.060 . . 260 27 27 THR CA C 60.9400 . 1 261 27 27 THR CB C 70.1300 . 1 262 27 27 THR CG2 C 21.7000 . 1 263 28 28 LYS H H 8.2450 . 1 264 28 28 LYS HA H 4.3000 . 1 265 28 28 LYS HB2 H 1.7200 . . 266 28 28 LYS HB3 H 1.6300 . 2 267 28 28 LYS HD2 H 2.9100 . . 268 28 28 LYS HD3 H 2.9100 . . 269 28 28 LYS HE2 H 2.8600 . . 270 28 28 LYS HE3 H 2.8600 . . 271 28 28 LYS HG2 H 1.3500 . . 272 28 28 LYS HG3 H 1.3500 . . 273 28 28 LYS CA C 54.5900 . 1 274 28 28 LYS CB C 32.7100 . 1 275 28 28 LYS CD C 29.3000 . 1 276 28 28 LYS CE C 42.6300 . 1 277 28 28 LYS CG C 24.5600 . 1 278 28 28 LYS N N 124.980 . 1 279 29 29 PRO HA H 4.3500 . 1 280 29 29 PRO HB2 H 2.2200 . . 281 29 29 PRO HB3 H 1.8300 . 2 282 29 29 PRO HD2 H 3.700 . . 283 29 29 PRO HD3 H 3.600 . 2 284 29 29 PRO HG2 H 1.9100 . . 285 29 29 PRO HG3 H 1.8600 . 2 286 29 29 PRO CA C 63.270 . 1 287 29 29 PRO CB C 32.240 . 1 288 29 29 PRO CD C 50.400 . 1 289 29 29 PRO CG C 27.3200 . 1 290 30 30 THR H H 8.2900 . 1 291 30 30 THR HA H 4.240 . 1 292 30 30 THR HB H 4.1400 . 1 293 30 30 THR HG2 H 1.1600 . . 294 30 30 THR CA C 62.0400 . 1 295 30 30 THR CB C 70.1800 . 1 296 30 30 THR CG2 C 21.4500 . 1 297 30 30 THR N N 115.130 . 1 298 31 31 ARG H H 8.3600 . 1 299 31 31 ARG HA H 4.2700 . 1 300 31 31 ARG HB2 H 1.7900 . . 301 31 31 ARG HB3 H 1.700 . 2 302 31 31 ARG HD2 H 3.100 . . 303 31 31 ARG HD3 H 3.100 . . 304 31 31 ARG CA C 56.0800 . 1 305 31 31 ARG CB C 30.710 . 1 306 31 31 ARG CD C 43.1800 . 1 307 31 31 ARG N N 123.3800 . 1 308 32 32 ARG H H 8.4800 . 1 309 32 32 ARG HA H 4.2500 . 1 310 32 32 ARG HB2 H 1.72 . . 311 32 32 ARG HB3 H 1.72 . . 312 32 32 ARG HD2 H 3.1100 . . 313 32 32 ARG HD3 H 3.1100 . . 314 32 32 ARG CA C 56.2800 . 1 315 32 32 ARG CB C 30.8200 . 1 316 32 32 ARG CD C 43.2000 . 1 317 32 32 ARG N N 123.0500 . 1 318 33 33 GLU H H 8.5400 . 1 319 33 33 GLU HA H 4.1600 . 1 320 33 33 GLU HB2 H 1.800 . . 321 33 33 GLU HB3 H 1.9400 . 2 322 33 33 GLU HG2 H 2.2100 . . 323 33 33 GLU HG3 H 2.2100 . . 324 33 33 GLU CA C 57.1000 . 1 325 33 33 GLU CB C 30.330 . 1 326 33 33 GLU CG C 36.3500 . 1 327 33 33 GLU N N 121.9200 . 1 328 34 34 ALA H H 8.3000 . 1 329 34 34 ALA HA H 4.1900 . 1 330 34 34 ALA HB H 1.340 . . 331 34 34 ALA CA C 52.900 . 1 332 34 34 ALA CB C 19.3500 . 1 333 34 34 ALA N N 123.5100 . 1 334 35 35 GLU H H 8.2900 . 1 335 35 35 GLU HA H 4.200 . 1 336 35 35 GLU HB2 H 1.8900 . . 337 35 35 GLU HB3 H 2.00 . 2 338 35 35 GLU HG2 H 2.2000 . . 339 35 35 GLU HG3 H 2.2000 . . 340 35 35 GLU CA C 57.2700 . 1 341 35 35 GLU CB C 30.380 . 1 342 35 35 GLU CG C 36.4200 . 1 343 35 35 GLU N N 119.1600 . 1 344 36 36 ASP H H 8.2200 . 1 345 36 36 ASP HA H 4.500 . 1 346 36 36 ASP HB2 H 2.6800 . . 347 36 36 ASP HB3 H 2.5600 . 2 348 36 36 ASP CA C 54.3800 . 1 349 36 36 ASP CB C 41.17000 . 1 350 36 36 ASP N N 120.500 . 1 351 37 37 LEU H H 8.0400 . 1 352 37 37 LEU HA H 4.215 . 1 353 37 37 LEU HB2 H 1.5300 . . 354 37 37 LEU HB3 H 1.5800 . 2 355 37 37 LEU HD1 H 0.7900 . . 356 37 37 LEU HD2 H 0.790 . . 357 37 37 LEU HG H 1.5600 . 1 358 37 37 LEU CA C 55.5400 . 1 359 37 37 LEU CB C 42.2100 . 1 360 37 37 LEU CD1 C 24.4400 . 2 361 37 37 LEU CD2 C 24.4000 . 2 362 37 37 LEU CG C 27.1400 . 1 363 37 37 LEU N N 122.0200 . 1 364 38 38 GLN H H 8.3050 . 1 365 38 38 GLN HA H 4.2500 . 1 366 38 38 GLN HB2 H 2.00 . . 367 38 38 GLN HB3 H 1.900 . 2 368 38 38 GLN HE21 H 7.5300 . 2 369 38 38 GLN HE22 H 6.8700 . 2 370 38 38 GLN HG2 H 2.3000 . . 371 38 38 GLN HG3 H 2.3000 . . 372 38 38 GLN CA C 55.7200 . 1 373 38 38 GLN CB C 29.2800 . 1 374 38 38 GLN CG C 33.7400 . 1 375 38 38 GLN N N 120.5300 . 1 376 38 38 GLN NE2 N 111.4400 . 1 377 39 39 VAL H H 8.0600 . 1 378 39 39 VAL HA H 4.027 . 1 379 39 39 VAL HB H 2.0100 . 1 380 39 39 VAL HG1 H 0.8800 . . 381 39 39 VAL HG2 H 0.880 . . 382 39 39 VAL CA C 62.7700 . 1 383 39 39 VAL CB C 32.7100 . 1 384 39 39 VAL CG1 C 20.9300 . 2 385 39 39 VAL CG2 C 20.9300 . 2 386 39 39 VAL N N 120.6700 . 1 387 40 40 GLY H H 8.4800 . 1 388 40 40 GLY HA2 H 3.900 . . 389 40 40 GLY HA3 H 3.900 . . 390 40 40 GLY CA C 45.30 . 1 391 40 40 GLY N N 112.2300 . 1 392 41 41 GLN H H 8.1700 . 1 393 41 41 GLN HA H 4.2800 . 1 394 41 41 GLN HB2 H 1.9800 . . 395 41 41 GLN HB3 H 1.9800 . . 396 41 41 GLN HE21 H 7.5300 . 2 397 41 41 GLN HE22 H 6.8700 . 2 398 41 41 GLN HG2 H 2.2500 . . 399 41 41 GLN HG3 H 2.2500 . . 400 41 41 GLN CA C 55.7900 . 1 401 41 41 GLN CB C 29.6100 . 1 402 41 41 GLN CG C 33.6900 . 1 403 41 41 GLN N N 119.9300 . 1 404 41 41 GLN NE2 N 111.4400 . 1 405 42 42 VAL H H 8.1700 . 1 406 42 42 VAL HA H 4.01 . 1 407 42 42 VAL HB H 1.967 . 1 408 42 42 VAL HG1 H 0.8350 . . 409 42 42 VAL HG2 H 0.8340 . . 410 42 42 VAL CA C 62.400 . 1 411 42 42 VAL CB C 32.9100 . 1 412 42 42 VAL CG1 C 21.2500 . 2 413 42 42 VAL CG2 C 21.2500 . 2 414 42 42 VAL N N 121.3800 . 1 415 43 43 GLU H H 8.5250 . 1 416 43 43 GLU HA H 4.210 . 1 417 43 43 GLU HB2 H 1.900 . . 418 43 43 GLU HB3 H 1.900 . . 419 43 43 GLU HG2 H 2.200 . . 420 43 43 GLU HG3 H 2.200 . . 421 43 43 GLU CA C 56.6900 . 1 422 43 43 GLU CB C 30.3300 . 1 423 43 43 GLU CG C 36.3500 . 1 424 43 43 GLU N N 124.5400 . 1 425 44 44 LEU H H 8.35700 . 1 426 44 44 LEU HA H 4.30 . 1 427 44 44 LEU HB2 H 1.550 . . 428 44 44 LEU HB3 H 1.550 . . 429 44 44 LEU HD1 H 0.800 . . 430 44 44 LEU HD2 H 0.80 . . 431 44 44 LEU HG H 1.5500 . 1 432 44 44 LEU CA C 55.1900 . 1 433 44 44 LEU CB C 42.460 . 1 434 44 44 LEU CD1 C 24.4100 . 2 435 44 44 LEU CD2 C 24.4100 . 2 436 44 44 LEU CG C 27.1000 . 1 437 44 44 LEU N N 123.7700 . 1 438 45 45 GLY H H 8.4600 . 1 439 45 45 GLY HA2 H 3.8900 . . 440 45 45 GLY HA3 H 3.8900 . . 441 45 45 GLY CA C 45.6300 . 1 442 45 45 GLY N N 109.5600 . 1 443 46 46 GLY H H 8.25800 . 1 444 46 46 GLY HA2 H 3.900 . . 445 46 46 GLY HA3 H 3.900 . . 446 46 46 GLY CA C 45.3500 . 1 447 46 46 GLY N N 108.3700 . 1 448 47 47 GLY H H 8.18600 . 1 449 47 47 GLY HA2 H 4.0500 . . 450 47 47 GLY HA3 H 4.0500 . . 451 47 47 GLY CA C 44.200 . 1 452 47 47 GLY N N 108.8900 . 1 453 48 48 PRO HA H 4.3400 . 1 454 48 48 PRO HB2 H 2.1900 . . 455 48 48 PRO HB3 H 2.1900 . . 456 48 48 PRO HD2 H 3.5900 . . 457 48 48 PRO HD3 H 3.5900 . . 458 48 48 PRO HG2 H 1.9100 . . 459 48 48 PRO HG3 H 1.9100 . . 460 48 48 PRO CA C 63.8200 . 1 461 48 48 PRO CB C 32.110 . 1 462 48 48 PRO CD C 49.6400 . 1 463 48 48 PRO CG C 27.9900 . 1 464 49 49 GLY H H 8.5500 . 1 465 49 49 GLY HA2 H 3.85800 . . 466 49 49 GLY HA3 H 3.85800 . . 467 49 49 GLY CA C 45.4100 . 1 468 49 49 GLY N N 109.600 . 1 469 50 50 ALA H H 8.140 . 1 470 50 50 ALA HA H 4.26 . 1 471 50 50 ALA HB H 1.330 . . 472 50 50 ALA CA C 52.97 . 1 473 50 50 ALA CB C 19.3400 . 1 474 50 50 ALA N N 123.9300 . 1 475 51 51 GLY H H 8.4300 . 1 476 51 51 GLY HA2 H 3.8800 . . 477 51 51 GLY HA3 H 3.8800 . . 478 51 51 GLY CA C 45.5900 . 1 479 51 51 GLY N N 108.0800 . 1 480 52 52 SER H H 8.0800 . 1 481 52 52 SER HA H 4.3900 . 1 482 52 52 SER HB2 H 4.3200 . . 483 52 52 SER HB3 H 4.4100 . 2 484 52 52 SER CA C 58.6900 . 1 485 52 52 SER CB C 64.0800 . 1 486 52 52 SER N N 115.2900 . 1 487 53 53 LEU H H 8.2400 . 1 488 53 53 LEU HA H 4.29 . 1 489 53 53 LEU HB2 H 1.50 . . 490 53 53 LEU HB3 H 1.50 . . 491 53 53 LEU HD1 H 0.7900 . . 492 53 53 LEU HD2 H 0.790 . . 493 53 53 LEU HG H 1.5600 . 1 494 53 53 LEU CA C 54.4100 . 1 495 53 53 LEU CB C 42.40 . 1 496 53 53 LEU CD1 C 24.5500 . 2 497 53 53 LEU CD2 C 24.5500 . 2 498 53 53 LEU CG C 27.2200 . 1 499 53 53 LEU N N 123.5600 . 1 500 54 54 GLN H H 8.2600 . 1 501 54 54 GLN HA H 4.3100 . 1 502 54 54 GLN HB2 H 1.8200 . . 503 54 54 GLN HB3 H 1.7100 . 2 504 54 54 GLN HE21 H 7.5300 . 2 505 54 54 GLN HE22 H 6.8700 . 2 506 54 54 GLN HG2 H 2.4000 . . 507 54 54 GLN HG3 H 2.2900 . 2 508 54 54 GLN CA C 53.6800 . 1 509 54 54 GLN CB C 28.9800 . 1 510 54 54 GLN CG C 33.8000 . 1 511 54 54 GLN N N 121.9600 . 1 512 54 54 GLN NE2 N 111.4400 . 1 513 55 55 PRO HA H 4.31400 . 1 514 55 55 PRO HB3 H 2.200 . 2 515 55 55 PRO HD2 H 3.700 . . 516 55 55 PRO HD3 H 3.600 . 2 517 55 55 PRO HG2 H 1.8900 . . 518 55 55 PRO HG3 H 1.8900 . . 519 55 55 PRO CA C 63.4100 . 1 520 55 55 PRO CB C 32.10 . 1 521 55 55 PRO CD C 50.400 . 1 522 55 55 PRO CG C 27.3200 . 1 523 56 56 LEU H H 8.287000 . 1 524 56 56 LEU HA H 4.20 . 1 525 56 56 LEU HB2 H 1.550 . . 526 56 56 LEU HB3 H 1.550 . . 527 56 56 LEU HD1 H 0.8040 . . 528 56 56 LEU HD2 H 0.804 . . 529 56 56 LEU HG H 1.500 . 1 530 56 56 LEU CA C 55.6600 . 1 531 56 56 LEU CB C 42.360 . 1 532 56 56 LEU CD1 C 24.4600 . 2 533 56 56 LEU CD2 C 24.4600 . 2 534 56 56 LEU CG C 27.2600 . 1 535 56 56 LEU N N 121.5300 . 1 536 57 57 ALA H H 8.16500 . 1 537 57 57 ALA HA H 4.2400 . 1 538 57 57 ALA HB H 1.310 . . 539 57 57 ALA CA C 52.7100 . 1 540 57 57 ALA CB C 19.300 . 1 541 57 57 ALA N N 124.2900 . 1 542 58 58 LEU H H 8.1400 . 1 543 58 58 LEU HA H 4.1800 . 1 544 58 58 LEU HB2 H 1.520 . . 545 58 58 LEU HB3 H 1.520 . . 546 58 58 LEU HD1 H 0.7800 . . 547 58 58 LEU HD2 H 0.780 . . 548 58 58 LEU HG H 1.500 . 1 549 58 58 LEU CA C 55.8400 . 1 550 58 58 LEU CB C 42.390 . 1 551 58 58 LEU CD1 C 24.4400 . 2 552 58 58 LEU CD2 C 24.4400 . 2 553 58 58 LEU CG C 27.1000 . 1 554 58 58 LEU N N 121.07500 . 1 555 59 59 GLU H H 8.41500 . 1 556 59 59 GLU HA H 4.090 . 1 557 59 59 GLU HB2 H 1.9400 . . 558 59 59 GLU HB3 H 1.9400 . . 559 59 59 GLU HG2 H 2.1900 . . 560 59 59 GLU HG3 H 2.1900 . . 561 59 59 GLU CA C 57.7900 . 1 562 59 59 GLU CB C 30.0500 . 1 563 59 59 GLU CG C 36.3400 . 1 564 59 59 GLU N N 121.100 . 1 565 60 60 GLY H H 8.396 . 1 566 60 60 GLY HA2 H 3.8900 . . 567 60 60 GLY HA3 H 3.8900 . . 568 60 60 GLY CA C 46.0300 . 1 569 60 60 GLY N N 109.3800 . 1 570 61 61 SER H H 8.15800 . 1 571 61 61 SER HA H 4.3400 . 1 572 61 61 SER HB2 H 3.900 . . 573 61 61 SER HB3 H 3.900 . . 574 61 61 SER CA C 59.4100 . 1 575 61 61 SER CB C 63.8900 . 1 576 61 61 SER N N 115.9700 . 1 577 62 62 LEU H H 8.22500 . 1 578 62 62 LEU HA H 3.8400 . 1 579 62 62 LEU HB2 H 1.3850 . . 580 62 62 LEU HB3 H 1.4500 . 2 581 62 62 LEU HD1 H 0.8100 . . 582 62 62 LEU HD2 H 0.7480 . . 583 62 62 LEU HG H 1.4700 . 1 584 62 62 LEU CA C 56.5200 . 1 585 62 62 LEU CB C 42.1070 . 1 586 62 62 LEU CD1 C 24.4300 . 2 587 62 62 LEU CD2 C 24.5100 . 2 588 62 62 LEU CG C 27.1000 . 1 589 62 62 LEU N N 122.6900 . 1 590 63 63 GLN H H 8.3200 . 1 591 63 63 GLN HA H 4.2400 . 1 592 63 63 GLN HB2 H 2.17 . . 593 63 63 GLN HB3 H 2.17 . . 594 63 63 GLN HE21 H 7.5300 . 2 595 63 63 GLN HE22 H 6.8700 . 2 596 63 63 GLN HG2 H 2.4000 . . 597 63 63 GLN HG3 H 2.2900 . 2 598 63 63 GLN CA C 56.3400 . 1 599 63 63 GLN CB C 30.3400 . 1 600 63 63 GLN CG C 33.8000 . 1 601 63 63 GLN N N 111.5100 . 1 602 63 63 GLN NE2 N 111.4400 . 1 603 64 64 LYS H H 8.3600 . 1 604 64 64 LYS HA H 4.3000 . 1 605 64 64 LYS HB2 H 1.7200 . . 606 64 64 LYS HB3 H 1.6300 . 2 607 64 64 LYS HD2 H 2.9100 . . 608 64 64 LYS HD3 H 2.9100 . . 609 64 64 LYS HE2 H 2.8600 . . 610 64 64 LYS HE3 H 2.8600 . . 611 64 64 LYS HG2 H 1.3500 . . 612 64 64 LYS HG3 H 1.3500 . . 613 64 64 LYS CA C 54.5000 . 1 614 64 64 LYS CB C 32.5900 . 1 615 64 64 LYS CD C 29.3000 . 1 616 64 64 LYS CE C 42.6300 . 1 617 64 64 LYS CG C 24.5600 . 1 618 64 64 LYS N N 119.0000 . 1 619 65 65 ARG H H 8.0600 . 1 620 65 65 ARG HA H 4.1000 . 1 621 65 65 ARG HB2 H 2.0800 . . 622 65 65 ARG HB3 H 1.9800 . 2 623 65 65 ARG HD2 H 3.3200 . . 624 65 65 ARG HD3 H 3.2600 . 2 625 65 65 ARG HG2 H 1.8000 . . 626 65 65 ARG HG3 H 1.8000 . . 627 65 65 ARG CA C 55.700 . 1 628 65 65 ARG CB C 29.600 . 1 629 65 65 ARG CD C 44.2000 . 1 630 65 65 ARG CG C 27.0400 . 1 631 65 65 ARG N N 118.0200 . 1 632 66 66 GLY H H 8.18500 . 1 633 66 66 GLY HA2 H 3.9300 . . 634 66 66 GLY HA3 H 3.9300 . . 635 66 66 GLY CA C 45.1200 . 1 636 66 66 GLY N N 114.6200 . 1 637 67 67 ILE H H 8.4300 . 1 638 67 67 ILE HA H 3.610 . 1 639 67 67 ILE HB H 1.920 . 1 640 67 67 ILE HD1 H 0.49500 . . 641 67 67 ILE HG12 H 1.4100 . . 642 67 67 ILE HG13 H 1.2000 . 2 643 67 67 ILE HG2 H 0.67500 . . 644 67 67 ILE CA C 62.2300 . 1 645 67 67 ILE CB C 38.5500 . 1 646 67 67 ILE CD1 C 14.1200 . 1 647 67 67 ILE CG1 C 27.1000 . 1 648 67 67 ILE CG2 C 17.3900 . 1 649 67 67 ILE N N 124.0400 . 1 650 68 68 VAL H H 8.0700 . 1 651 68 68 VAL HA H 3.8600 . 1 652 68 68 VAL HB H 2.0460 . 1 653 68 68 VAL HG1 H 0.8000 . . 654 68 68 VAL HG2 H 0.9000 . . 655 68 68 VAL CA C 62.6800 . 1 656 68 68 VAL CB C 31.6700 . 1 657 68 68 VAL CG1 C 21.2000 . 2 658 68 68 VAL CG2 C 22.9000 . 2 659 68 68 VAL N N 123.7000 . 1 660 69 69 GLU H H 8.1400 . 1 661 69 69 GLU HA H 4.1100 . 1 662 69 69 GLU HB2 H 1.7300 . . 663 69 69 GLU HB3 H 1.7300 . . 664 69 69 GLU HG2 H 2.3700 . . 665 69 69 GLU HG3 H 2.2000 . 2 666 69 69 GLU CA C 57.4000 . 1 667 69 69 GLU CB C 32.020 . 1 668 69 69 GLU CG C 36.9300 . 1 669 69 69 GLU N N 123.1600 . 1 670 70 70 GLN H H 8.4900 . 1 671 70 70 GLN HA H 4.2900 . 1 672 70 70 GLN HB2 H 1.7100 . . 673 70 70 GLN HB3 H 1.7900 . 2 674 70 70 GLN HE21 H 7.5300 . 2 675 70 70 GLN HE22 H 6.8700 . 2 676 70 70 GLN HG2 H 2.4000 . . 677 70 70 GLN HG3 H 2.2900 . 2 678 70 70 GLN CA C 55.7100 . 1 679 70 70 GLN CB C 31.0900 . 1 680 70 70 GLN CG C 33.8000 . 1 681 70 70 GLN N N 111.5100 . 1 682 70 70 GLN NE2 N 111.4400 . 1 683 71 71 CYS H H 8.3200 . 1 684 71 71 CYS HB2 H 2.6500 . . 685 71 71 CYS HB3 H 2.7300 . 2 686 71 71 CYS CB C 38.6900 . 1 687 71 71 CYS N N 121.6300 . 1 688 72 72 CYS HA H 4.7870 . 1 689 72 72 CYS HB2 H 3.2300 . . 690 72 72 CYS HB3 H 3.6800 . 2 691 72 72 CYS CB C 39.1700 . 1 692 73 73 THR HA H 4.0400 . 1 693 73 73 THR HB H 4.3500 . 1 694 73 73 THR HG2 H 1.1800 . . 695 73 73 THR CA C 63.7300 . 1 696 73 73 THR CB C 68.5900 . 1 697 73 73 THR CG2 C 22.2500 . 1 698 74 74 SER HA H 4.6900 . 1 699 74 74 SER HB2 H 3.7900 . . 700 74 74 SER HB3 H 3.9300 . 2 701 74 74 SER CA C 56.4200 . 1 702 74 74 SER CB C 64.5500 . 1 703 75 75 ILE H H 7.8400 . 1 704 75 75 ILE HA H 4.3000 . 1 705 75 75 ILE HB H 1.50 . 1 706 75 75 ILE HD1 H 0.4600 . . 707 75 75 ILE HG12 H 1.0700 . . 708 75 75 ILE HG13 H 0.3800 . 2 709 75 75 ILE HG2 H 0.570 . . 710 75 75 ILE CA C 60.7200 . 1 711 75 75 ILE CB C 38.9400 . 1 712 75 75 ILE CD1 C 12.3800 . 1 713 75 75 ILE CG1 C 27.1100 . 1 714 75 75 ILE CG2 C 17.2400 . 1 715 75 75 ILE N N 117.6800 . 1 716 76 76 CYS H H 10.0900 . 1 717 76 76 CYS HB2 H 3.1000 . . 718 76 76 CYS CB C 37.8000 . 1 719 76 76 CYS N N 129.4200 . 1 720 77 77 SER H H 8.6300 . 1 721 77 77 SER HA H 4.5500 . 1 722 77 77 SER HB2 H 3.9500 . . 723 77 77 SER HB3 H 4.1400 . 2 724 77 77 SER CA C 56.5900 . 1 725 77 77 SER CB C 65.6800 . 1 726 78 78 LEU H H 8.67000 . 1 727 78 78 LEU HA H 3.80700 . 1 728 78 78 LEU HB2 H 1.330 . . 729 78 78 LEU HB3 H 1.4100 . 2 730 78 78 LEU HD1 H 0.8400 . . 731 78 78 LEU HD2 H 0.720 . . 732 78 78 LEU HG H 1.4600 . 1 733 78 78 LEU CA C 58.4900 . 1 734 78 78 LEU CB C 41.210 . 1 735 78 78 LEU CD1 C 24.4300 . 2 736 78 78 LEU CD2 C 24.6500 . 2 737 78 78 LEU CG C 26.9600 . 1 738 78 78 LEU N N 122.1400 . 1 739 79 79 TYR H H 7.6300 . 1 740 79 79 TYR HA H 4.2400 . 1 741 79 79 TYR HB2 H 2.900 . . 742 79 79 TYR HB3 H 2.9700 . 2 743 79 79 TYR HD1 H 7.0520 . 3 744 79 79 TYR HD2 H 7.0520 . 3 745 79 79 TYR HE1 H 6.7700 . 3 746 79 79 TYR HE2 H 6.7700 . 3 747 79 79 TYR CA C 60.0400 . 1 748 79 79 TYR CB C 37.7100 . 1 749 79 79 TYR CD1 C 132.9300 . 3 750 79 79 TYR CD2 C 132.9300 . 3 751 79 79 TYR CE1 C 118.5000 . 3 752 79 79 TYR CE2 C 118.5000 . 3 753 79 79 TYR N N 115.900 . 1 754 80 80 GLN H H 7.4500 . 1 755 80 80 GLN HA H 3.850 . 1 756 80 80 GLN HB2 H 2.2900 . . 757 80 80 GLN HB3 H 1.9600 . 2 758 80 80 GLN HE21 H 7.4500 . 2 759 80 80 GLN HE22 H 6.8500 . 2 760 80 80 GLN HG2 H 2.1600 . . 761 80 80 GLN HG3 H 2.3400 . 2 762 80 80 GLN CA C 58.7300 . 1 763 80 80 GLN CB C 29.3200 . 1 764 80 80 GLN CG C 35.3200 . 1 765 80 80 GLN N N 118.300 . 1 766 80 80 GLN NE2 N 110.9100 . 1 767 81 81 LEU H H 7.8500 . 1 768 81 81 LEU HA H 4.0500 . 1 769 81 81 LEU HB2 H 1.910 . . 770 81 81 LEU HB3 H 1.3300 . 2 771 81 81 LEU HD2 H 0.700 . . 772 81 81 LEU HG H 1.6700 . 1 773 81 81 LEU CA C 58.0400 . 1 774 81 81 LEU CB C 42.0900 . 1 775 81 81 LEU CD1 C 24.607500 . 2 776 81 81 LEU CD2 C 26.3900 . 2 777 81 81 LEU CG C 26.9600 . 1 778 81 81 LEU N N 119.4300 . 1 779 82 82 GLU H H 8.0600 . 1 780 82 82 GLU HA H 4.100 . 1 781 82 82 GLU HB2 H 1.9100 . . 782 82 82 GLU HB3 H 2.1200 . 2 783 82 82 GLU HG2 H 2.3000 . . 784 82 82 GLU HG3 H 2.1200 . 2 785 82 82 GLU CA C 58.2300 . 1 786 82 82 GLU CB C 29.4100 . 1 787 82 82 GLU CG C 37.2000 . 1 788 82 82 GLU N N 116.0100 . 1 789 83 83 ASN H H 7.2800 . 1 790 83 83 ASN HA H 4.3800 . 1 791 83 83 ASN HB2 H 2.4700 . . 792 83 83 ASN HB3 H 2.5600 . 2 793 83 83 ASN HD21 H 7.7400 . 2 794 83 83 ASN HD22 H 7.1900 . 2 795 83 83 ASN CA C 55.0400 . 1 796 83 83 ASN CB C 38.9400 . 1 797 83 83 ASN N N 116.1300 . 1 798 83 83 ASN ND2 N 112.9600 . 1 799 84 84 TYR H H 7.91500 . 1 800 84 84 TYR HA H 4.30 . 1 801 84 84 TYR HB2 H 3.2800 . . 802 84 84 TYR HB3 H 2.8400 . 2 803 84 84 TYR HD1 H 7.2300 . 3 804 84 84 TYR HD2 H 7.2300 . 3 805 84 84 TYR HE1 H 6.7300 . 3 806 84 84 TYR HE2 H 6.7300 . 3 807 84 84 TYR CA C 59.120 . 1 808 84 84 TYR CB C 38.1100 . 1 809 84 84 TYR CD1 C 133.6600 . 3 810 84 84 TYR CD2 C 133.6600 . 3 811 84 84 TYR CE1 C 117.8200 . 3 812 84 84 TYR CE2 C 117.8200 . 3 813 84 84 TYR N N 117.2900 . 1 814 85 85 CYS H H 7.32800 . 1 815 85 85 CYS HA H 5.0700 . 1 816 85 85 CYS HB2 H 2.7600 . . 817 85 85 CYS HB3 H 3.2200 . 2 818 85 85 CYS CA C 53.4400 . 1 819 85 85 CYS CB C 35.6400 . 1 820 85 85 CYS N N 115.900 . 1 821 86 86 ASN H H 8.0300 . 1 822 86 86 ASN HA H 4.4400 . 1 823 86 86 ASN HB2 H 2.7000 . . 824 86 86 ASN HB3 H 2.5600 . 2 825 86 86 ASN HD21 H 7.7400 . 2 826 86 86 ASN HD22 H 7.1900 . 2 827 86 86 ASN CA C 55.6100 . 1 828 86 86 ASN CB C 39.2200 . 1 829 86 86 ASN N N 125.1700 . 1 830 86 86 ASN ND2 N 112.9600 . 1 stop_ save_