data_34005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Murin CXCL13 solution structure ; _BMRB_accession_number 34005 _BMRB_flat_file_name bmr34005.str _Entry_type original _Submission_date 2016-06-03 _Accession_date 2016-06-03 _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 Monneau Y. R. . 2 Lortat-Jacob H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 490 "13C chemical shifts" 313 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-28 update BMRB 'update entry citation' 2017-06-15 original author 'original release' stop_ _Original_release_date 2017-06-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of CXCL13 and heparan sulfate binding show that GAG binding site and cellular signalling rely on distinct domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29070611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monneau Yoan R. . 2 Luo Lingjie . . 3 Sankaranarayanan 'Nehru Viji' V. . 4 Nagarajan Balaji . . 5 Vives Romain R. . 6 Baleux Francoise . . 7 Desai Umesh R. . 8 Arenzana-Seidedos Fernando . . 9 Lortat-Jacob Hugues . . stop_ _Journal_abbreviation 'Open Biol.' _Journal_name_full 'Open biology' _Journal_volume 7 _Journal_issue 10 _Journal_ISSN 2046-2441 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 170133 _Page_last 170133 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-X-C motif chemokine 13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 9807.674 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; ILEAHYTNLKCRCSGVISTV VGLNIIDRIQVTPPGNGCPK TEVVIWTKMKKVICVNPRAK WLQRLLRHVQSKSLSSTPQA PVSKRRAA ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 LEU 3 GLU 4 ALA 5 HIS 6 TYR 7 THR 8 ASN 9 LEU 10 LYS 11 CYS 12 ARG 13 CYS 14 SER 15 GLY 16 VAL 17 ILE 18 SER 19 THR 20 VAL 21 VAL 22 GLY 23 LEU 24 ASN 25 ILE 26 ILE 27 ASP 28 ARG 29 ILE 30 GLN 31 VAL 32 THR 33 PRO 34 PRO 35 GLY 36 ASN 37 GLY 38 CYS 39 PRO 40 LYS 41 THR 42 GLU 43 VAL 44 VAL 45 ILE 46 TRP 47 THR 48 LYS 49 MET 50 LYS 51 LYS 52 VAL 53 ILE 54 CYS 55 VAL 56 ASN 57 PRO 58 ARG 59 ALA 60 LYS 61 TRP 62 LEU 63 GLN 64 ARG 65 LEU 66 LEU 67 ARG 68 HIS 69 VAL 70 GLN 71 SER 72 LYS 73 SER 74 LEU 75 SER 76 SER 77 THR 78 PRO 79 GLN 80 ALA 81 PRO 82 VAL 83 SER 84 LYS 85 ARG 86 ARG 87 ALA 88 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 Mouse 10090 Eukaryota Metazoa Mus musculus 'Cxcl13, Blc, Scyb13' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . . . . 'Codon Plus' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '850 uM U-[15N] CXCL13, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 850 uM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 560 uM '[U-15N; U-13C]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '250 uM U-[15N] CXCL13, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_H(C)CH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_(HB)CB(CG)(CD)HD_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CG)(CD)HD' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY-HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HMQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_3 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 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' 120 . mM pH 6 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '3D HNCA' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D H(C)CH-TOCSY' '3D (H)CCH-TOCSY' '3D 1H-15N TOCSY-HSQC' '3D 1H-15N NOESY-HSQC' '2D (HB)CB(CG)(CD)HD' '3D 1H-13C NOESY-HMQC' '3D HNCACB' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 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 2 2 LEU HA H 4.373 . 1 2 2 2 LEU HB2 H 1.663 . 2 3 2 2 LEU HB3 H 1.546 . 2 4 2 2 LEU HG H 1.588 . 1 5 2 2 LEU HD1 H 0.827 . 2 6 2 2 LEU HD2 H 0.892 . 2 7 2 2 LEU C C 176.822 . 1 8 2 2 LEU CA C 54.979 . 1 9 2 2 LEU CB C 42.444 . 1 10 2 2 LEU CG C 27.097 . 1 11 2 2 LEU CD1 C 23.911 . 2 12 2 2 LEU CD2 C 25.070 . 2 13 3 3 GLU H H 8.315 . 1 14 3 3 GLU HA H 4.208 . 1 15 3 3 GLU HB2 H 1.973 . 2 16 3 3 GLU HB3 H 1.884 . 2 17 3 3 GLU HG2 H 2.214 . 1 18 3 3 GLU HG3 H 2.214 . 1 19 3 3 GLU C C 175.908 . 1 20 3 3 GLU CA C 56.517 . 1 21 3 3 GLU CB C 30.398 . 1 22 3 3 GLU CG C 36.402 . 1 23 3 3 GLU N N 122.630 . 1 24 4 4 ALA H H 8.207 . 1 25 4 4 ALA HA H 4.197 . 1 26 4 4 ALA HB H 1.240 . 1 27 4 4 ALA C C 177.163 . 1 28 4 4 ALA CA C 52.577 . 1 29 4 4 ALA CB C 19.237 . 1 30 4 4 ALA N N 125.023 . 1 31 5 5 HIS H H 8.228 . 1 32 5 5 HIS HD2 H 7.048 . 1 33 5 5 HIS HE1 H 8.303 . 1 34 5 5 HIS C C 174.538 . 1 35 5 5 HIS CA C 55.657 . 1 36 5 5 HIS CB C 29.862 . 1 37 5 5 HIS CD2 C 119.567 . 1 38 5 5 HIS CE1 C 136.822 . 1 39 5 5 HIS N N 117.868 . 1 40 6 6 TYR H H 8.090 . 1 41 6 6 TYR HA H 4.662 . 1 42 6 6 TYR HB2 H 3.017 . 2 43 6 6 TYR HB3 H 2.837 . 2 44 6 6 TYR HD1 H 7.103 . 3 45 6 6 TYR HD2 H 7.103 . 3 46 6 6 TYR HE1 H 6.782 . 3 47 6 6 TYR HE2 H 6.782 . 3 48 6 6 TYR C C 175.792 . 1 49 6 6 TYR CA C 57.935 . 1 50 6 6 TYR CB C 38.789 . 1 51 6 6 TYR CD1 C 133.282 . 3 52 6 6 TYR CD2 C 133.282 . 3 53 6 6 TYR CE1 C 118.277 . 3 54 6 6 TYR CE2 C 118.277 . 3 55 6 6 TYR N N 121.327 . 1 56 7 7 THR H H 8.043 . 1 57 7 7 THR HA H 4.292 . 1 58 7 7 THR HB H 4.152 . 1 59 7 7 THR HG2 H 1.150 . 1 60 7 7 THR C C 173.663 . 1 61 7 7 THR CA C 61.789 . 1 62 7 7 THR CB C 69.814 . 1 63 7 7 THR CG2 C 21.496 . 1 64 7 7 THR N N 115.574 . 1 65 8 8 ASN H H 8.285 . 1 66 8 8 ASN HA H 4.744 . 1 67 8 8 ASN HB2 H 2.839 . 2 68 8 8 ASN HB3 H 2.772 . 2 69 8 8 ASN C C 175.118 . 1 70 8 8 ASN CA C 53.205 . 1 71 8 8 ASN CB C 38.897 . 1 72 8 8 ASN N N 120.533 . 1 73 9 9 LEU H H 8.111 . 1 74 9 9 LEU HA H 4.347 . 1 75 9 9 LEU C C 177.017 . 1 76 9 9 LEU CA C 55.651 . 1 77 9 9 LEU CB C 42.477 . 1 78 9 9 LEU CG C 27.039 . 1 79 9 9 LEU CD1 C 23.429 . 2 80 9 9 LEU CD2 C 25.234 . 2 81 9 9 LEU N N 122.112 . 1 82 10 10 LYS H H 8.137 . 1 83 10 10 LYS HA H 4.429 . 1 84 10 10 LYS HB2 H 1.705 . 2 85 10 10 LYS HB3 H 1.873 . 2 86 10 10 LYS HG2 H 1.405 . 2 87 10 10 LYS HG3 H 1.678 . 2 88 10 10 LYS HE2 H 3.009 . 2 89 10 10 LYS HE3 H 3.009 . 2 90 10 10 LYS C C 176.507 . 1 91 10 10 LYS CA C 55.320 . 1 92 10 10 LYS CB C 33.068 . 1 93 10 10 LYS CG C 24.813 . 1 94 10 10 LYS CD C 28.861 . 1 95 10 10 LYS CE C 42.190 . 1 96 10 10 LYS N N 119.034 . 1 97 11 11 CYS H H 8.269 . 1 98 11 11 CYS HA H 4.551 . 1 99 11 11 CYS HB2 H 3.929 . 2 100 11 11 CYS HB3 H 2.635 . 2 101 11 11 CYS CA C 54.826 . 1 102 11 11 CYS CB C 38.997 . 1 103 11 11 CYS N N 119.269 . 1 104 12 12 ARG H H 11.301 . 1 105 12 12 ARG HA H 4.221 . 1 106 12 12 ARG HB2 H 1.744 . 2 107 12 12 ARG HB3 H 1.799 . 2 108 12 12 ARG HG2 H 1.631 . 2 109 12 12 ARG HG3 H 1.647 . 2 110 12 12 ARG HD2 H 3.098 . 2 111 12 12 ARG HD3 H 3.094 . 2 112 12 12 ARG CA C 57.671 . 1 113 12 12 ARG CB C 31.744 . 1 114 12 12 ARG CG C 27.421 . 1 115 12 12 ARG CD C 43.634 . 1 116 12 12 ARG N N 127.141 . 1 117 13 13 CYS H H 9.397 . 1 118 13 13 CYS HA H 4.747 . 1 119 13 13 CYS HB2 H 2.965 . 2 120 13 13 CYS HB3 H 3.151 . 2 121 13 13 CYS CA C 54.667 . 1 122 13 13 CYS CB C 42.865 . 1 123 13 13 CYS N N 120.183 . 1 124 14 14 SER H H 8.757 . 1 125 14 14 SER HA H 4.412 . 1 126 14 14 SER CA C 58.612 . 1 127 14 14 SER CB C 63.069 . 1 128 14 14 SER N N 119.870 . 1 129 15 15 GLY H H 7.905 . 1 130 15 15 GLY HA2 H 3.892 . 2 131 15 15 GLY HA3 H 4.012 . 2 132 15 15 GLY CA C 44.752 . 1 133 15 15 GLY N N 110.733 . 1 134 16 16 VAL H H 8.122 . 1 135 16 16 VAL HA H 4.488 . 1 136 16 16 VAL HB H 1.878 . 1 137 16 16 VAL HG1 H 0.772 . 1 138 16 16 VAL HG2 H 0.779 . 1 139 16 16 VAL CA C 60.049 . 1 140 16 16 VAL CB C 34.827 . 1 141 16 16 VAL CG1 C 22.001 . 1 142 16 16 VAL CG2 C 19.249 . 1 143 16 16 VAL N N 114.774 . 1 144 17 17 ILE H H 8.441 . 1 145 17 17 ILE HA H 4.549 . 1 146 17 17 ILE HB H 1.969 . 1 147 17 17 ILE HG12 H 1.300 . 2 148 17 17 ILE HG13 H 1.482 . 2 149 17 17 ILE HG2 H 0.962 . 1 150 17 17 ILE HD1 H 0.790 . 1 151 17 17 ILE CA C 60.240 . 1 152 17 17 ILE CB C 39.981 . 1 153 17 17 ILE CG1 C 26.863 . 1 154 17 17 ILE CG2 C 18.119 . 1 155 17 17 ILE CD1 C 13.421 . 1 156 17 17 ILE N N 121.144 . 1 157 18 18 SER H H 9.077 . 1 158 18 18 SER HA H 4.779 . 1 159 18 18 SER HB2 H 3.955 . 2 160 18 18 SER HB3 H 3.955 . 2 161 18 18 SER CA C 58.727 . 1 162 18 18 SER CB C 64.447 . 1 163 18 18 SER N N 118.780 . 1 164 19 19 THR H H 7.427 . 1 165 19 19 THR HA H 4.236 . 1 166 19 19 THR HB H 4.055 . 1 167 19 19 THR HG2 H 1.140 . 1 168 19 19 THR CA C 61.345 . 1 169 19 19 THR CB C 69.936 . 1 170 19 19 THR CG2 C 21.664 . 1 171 19 19 THR N N 116.210 . 1 172 20 20 VAL H H 7.656 . 1 173 20 20 VAL HA H 2.091 . 1 174 20 20 VAL HB H 1.348 . 1 175 20 20 VAL HG1 H 0.220 . 1 176 20 20 VAL HG2 H 0.419 . 1 177 20 20 VAL CA C 62.753 . 1 178 20 20 VAL CB C 32.256 . 1 179 20 20 VAL CG1 C 20.241 . 1 180 20 20 VAL CG2 C 20.868 . 1 181 20 20 VAL N N 120.206 . 1 182 21 21 VAL H H 5.205 . 1 183 21 21 VAL HA H 3.795 . 1 184 21 21 VAL HB H 1.626 . 1 185 21 21 VAL HG1 H 0.671 . 1 186 21 21 VAL HG2 H 0.717 . 1 187 21 21 VAL CA C 60.847 . 1 188 21 21 VAL CB C 33.521 . 1 189 21 21 VAL CG1 C 20.998 . 1 190 21 21 VAL CG2 C 21.228 . 1 191 22 22 GLY H H 8.154 . 1 192 22 22 GLY HA2 H 3.542 . 2 193 22 22 GLY HA3 H 3.812 . 2 194 22 22 GLY CA C 45.144 . 1 195 22 22 GLY N N 112.123 . 1 196 23 23 LEU H H 8.170 . 1 197 23 23 LEU HA H 3.849 . 1 198 23 23 LEU HB2 H 1.540 . 2 199 23 23 LEU HB3 H 1.586 . 2 200 23 23 LEU HG H 1.682 . 1 201 23 23 LEU HD1 H 0.883 . 1 202 23 23 LEU HD2 H 0.837 . 1 203 23 23 LEU CA C 57.689 . 1 204 23 23 LEU CB C 41.774 . 1 205 23 23 LEU CG C 27.164 . 1 206 23 23 LEU CD1 C 24.450 . 1 207 23 23 LEU CD2 C 24.669 . 1 208 23 23 LEU N N 122.616 . 1 209 24 24 ASN H H 8.463 . 1 210 24 24 ASN HA H 4.382 . 1 211 24 24 ASN HB2 H 2.753 . 2 212 24 24 ASN HB3 H 2.840 . 2 213 24 24 ASN CA C 55.137 . 1 214 24 24 ASN CB C 37.257 . 1 215 24 24 ASN N N 112.984 . 1 216 25 25 ILE H H 7.343 . 1 217 25 25 ILE HA H 4.482 . 1 218 25 25 ILE HB H 2.193 . 1 219 25 25 ILE HG12 H 1.150 . 2 220 25 25 ILE HG13 H 1.297 . 2 221 25 25 ILE HG2 H 0.833 . 1 222 25 25 ILE HD1 H 0.829 . 1 223 25 25 ILE CA C 60.597 . 1 224 25 25 ILE CB C 39.238 . 1 225 25 25 ILE CG1 C 26.883 . 1 226 25 25 ILE CG2 C 17.798 . 1 227 25 25 ILE CD1 C 14.555 . 1 228 25 25 ILE N N 112.775 . 1 229 26 26 ILE H H 7.339 . 1 230 26 26 ILE HA H 3.499 . 1 231 26 26 ILE HB H 1.903 . 1 232 26 26 ILE HG12 H 1.997 . 2 233 26 26 ILE HG13 H 0.693 . 2 234 26 26 ILE HG2 H 0.740 . 1 235 26 26 ILE HD1 H 0.816 . 1 236 26 26 ILE CA C 64.301 . 1 237 26 26 ILE CB C 39.291 . 1 238 26 26 ILE CG1 C 28.115 . 1 239 26 26 ILE CG2 C 16.816 . 1 240 26 26 ILE CD1 C 14.573 . 1 241 26 26 ILE N N 123.170 . 1 242 27 27 ASP H H 9.053 . 1 243 27 27 ASP HA H 4.892 . 1 244 27 27 ASP HB2 H 2.161 . 2 245 27 27 ASP HB3 H 2.583 . 2 246 27 27 ASP CA C 55.460 . 1 247 27 27 ASP CB C 43.766 . 1 248 27 27 ASP N N 127.762 . 1 249 28 28 ARG H H 7.901 . 1 250 28 28 ARG HA H 4.691 . 1 251 28 28 ARG HB2 H 1.728 . 2 252 28 28 ARG HB3 H 1.730 . 2 253 28 28 ARG HG2 H 1.405 . 2 254 28 28 ARG HG3 H 1.406 . 2 255 28 28 ARG HD2 H 2.672 . 2 256 28 28 ARG HD3 H 2.681 . 2 257 28 28 ARG CA C 55.039 . 1 258 28 28 ARG CB C 33.809 . 1 259 28 28 ARG CG C 26.942 . 1 260 28 28 ARG CD C 43.151 . 1 261 28 28 ARG N N 114.365 . 1 262 29 29 ILE H H 8.647 . 1 263 29 29 ILE HA H 5.135 . 1 264 29 29 ILE HB H 1.607 . 1 265 29 29 ILE HG12 H 1.588 . 2 266 29 29 ILE HG13 H 0.870 . 2 267 29 29 ILE HG2 H 0.743 . 1 268 29 29 ILE HD1 H 0.760 . 1 269 29 29 ILE CA C 60.359 . 1 270 29 29 ILE CB C 41.315 . 1 271 29 29 ILE CG1 C 28.083 . 1 272 29 29 ILE CG2 C 16.827 . 1 273 29 29 ILE CD1 C 14.528 . 1 274 29 29 ILE N N 121.462 . 1 275 30 30 GLN H H 9.544 . 1 276 30 30 GLN HA H 4.784 . 1 277 30 30 GLN HB2 H 2.025 . 2 278 30 30 GLN HB3 H 2.284 . 2 279 30 30 GLN HG2 H 2.228 . 2 280 30 30 GLN HG3 H 2.297 . 2 281 30 30 GLN CA C 55.040 . 1 282 30 30 GLN CB C 33.039 . 1 283 30 30 GLN CG C 34.071 . 1 284 30 30 GLN N N 127.865 . 1 285 31 31 VAL H H 8.900 . 1 286 31 31 VAL HA H 4.764 . 1 287 31 31 VAL HB H 1.982 . 1 288 31 31 VAL HG1 H 0.741 . 1 289 31 31 VAL HG2 H 0.888 . 1 290 31 31 VAL CA C 61.561 . 1 291 31 31 VAL CB C 32.989 . 1 292 31 31 VAL CG1 C 20.797 . 1 293 31 31 VAL CG2 C 21.392 . 1 294 31 31 VAL N N 128.831 . 1 295 32 32 THR H H 9.383 . 1 296 32 32 THR HA H 4.930 . 1 297 32 32 THR HB H 4.118 . 1 298 32 32 THR HG2 H 1.322 . 1 299 32 32 THR CA C 58.787 . 1 300 32 32 THR CB C 70.306 . 1 301 32 32 THR CG2 C 21.860 . 1 302 32 32 THR N N 125.430 . 1 303 33 33 PRO HA H 4.763 . 1 304 33 33 PRO HB2 H 1.926 . 2 305 34 34 PRO HA H 4.394 . 1 306 34 34 PRO HB2 H 1.840 . 2 307 34 34 PRO HB3 H 1.721 . 2 308 34 34 PRO HG2 H 1.663 . 2 309 34 34 PRO HG3 H 1.894 . 2 310 34 34 PRO HD2 H 3.383 . 2 311 34 34 PRO HD3 H 3.888 . 2 312 34 34 PRO CA C 63.105 . 1 313 34 34 PRO CB C 32.349 . 1 314 34 34 PRO CG C 27.549 . 1 315 34 34 PRO CD C 49.849 . 1 316 35 35 GLY H H 8.298 . 1 317 35 35 GLY HA2 H 3.915 . 2 318 35 35 GLY HA3 H 4.178 . 2 319 35 35 GLY CA C 44.993 . 1 320 35 35 GLY N N 109.067 . 1 321 36 36 ASN H H 8.895 . 1 322 36 36 ASN HA H 4.464 . 1 323 36 36 ASN HB2 H 2.662 . 2 324 36 36 ASN HB3 H 2.888 . 2 325 36 36 ASN CA C 54.352 . 1 326 36 36 ASN CB C 38.267 . 1 327 36 36 ASN N N 118.981 . 1 328 37 37 GLY H H 8.374 . 1 329 37 37 GLY HA2 H 3.613 . 2 330 37 37 GLY HA3 H 4.216 . 2 331 37 37 GLY CA C 45.475 . 1 332 37 37 GLY N N 107.259 . 1 333 38 38 CYS H H 7.713 . 1 334 38 38 CYS HA H 5.315 . 1 335 38 38 CYS HB2 H 2.749 . 2 336 38 38 CYS HB3 H 3.326 . 2 337 38 38 CYS CA C 52.336 . 1 338 38 38 CYS CB C 41.831 . 1 339 38 38 CYS N N 119.609 . 1 340 39 39 PRO HA H 4.700 . 1 341 39 39 PRO HB2 H 2.109 . 2 342 39 39 PRO HB3 H 2.218 . 2 343 39 39 PRO HG2 H 1.788 . 2 344 39 39 PRO HG3 H 2.053 . 2 345 39 39 PRO HD2 H 3.914 . 2 346 39 39 PRO HD3 H 3.956 . 2 347 39 39 PRO CA C 63.817 . 1 348 39 39 PRO CB C 31.415 . 1 349 39 39 PRO CG C 26.816 . 1 350 39 39 PRO CD C 51.190 . 1 351 40 40 LYS H H 7.410 . 1 352 40 40 LYS HA H 4.673 . 1 353 40 40 LYS HB2 H 1.617 . 2 354 40 40 LYS HB3 H 1.779 . 2 355 40 40 LYS HG2 H 1.196 . 2 356 40 40 LYS HG3 H 1.292 . 2 357 40 40 LYS HD2 H 1.603 . 2 358 40 40 LYS HD3 H 1.611 . 2 359 40 40 LYS HE2 H 2.958 . 2 360 40 40 LYS CA C 54.480 . 1 361 40 40 LYS CB C 35.512 . 1 362 40 40 LYS CG C 24.435 . 1 363 40 40 LYS CD C 29.426 . 1 364 40 40 LYS CE C 42.527 . 1 365 40 40 LYS N N 119.155 . 1 366 41 41 THR H H 8.325 . 1 367 41 41 THR HA H 4.425 . 1 368 41 41 THR HB H 3.802 . 1 369 41 41 THR HG2 H 0.966 . 1 370 41 41 THR CA C 63.648 . 1 371 41 41 THR CB C 69.192 . 1 372 41 41 THR CG2 C 21.510 . 1 373 41 41 THR N N 119.584 . 1 374 42 42 GLU H H 8.511 . 1 375 42 42 GLU HA H 4.691 . 1 376 42 42 GLU HB2 H 1.735 . 2 377 42 42 GLU HB3 H 1.997 . 2 378 42 42 GLU HG2 H 1.769 . 2 379 42 42 GLU HG3 H 2.302 . 2 380 42 42 GLU CA C 55.806 . 1 381 42 42 GLU CB C 33.029 . 1 382 42 42 GLU CG C 38.974 . 1 383 42 42 GLU N N 124.520 . 1 384 43 43 VAL H H 9.243 . 1 385 43 43 VAL HA H 4.684 . 1 386 43 43 VAL HB H 1.971 . 1 387 43 43 VAL HG1 H 0.657 . 1 388 43 43 VAL HG2 H 0.791 . 1 389 43 43 VAL CA C 61.849 . 1 390 43 43 VAL CB C 32.658 . 1 391 43 43 VAL CG1 C 21.220 . 1 392 43 43 VAL CG2 C 21.303 . 1 393 43 43 VAL N N 124.960 . 1 394 44 44 VAL H H 8.666 . 1 395 44 44 VAL HA H 4.610 . 1 396 44 44 VAL HB H 1.710 . 1 397 44 44 VAL HG1 H 0.108 . 1 398 44 44 VAL HG2 H 0.720 . 1 399 44 44 VAL CA C 60.545 . 1 400 44 44 VAL CB C 34.525 . 1 401 44 44 VAL CG1 C 21.724 . 1 402 44 44 VAL CG2 C 21.269 . 1 403 44 44 VAL N N 126.067 . 1 404 45 45 ILE H H 9.087 . 1 405 45 45 ILE HA H 4.826 . 1 406 45 45 ILE HB H 1.745 . 1 407 45 45 ILE HG12 H 1.604 . 2 408 45 45 ILE HG13 H 1.599 . 2 409 45 45 ILE HG2 H 0.818 . 1 410 45 45 ILE HD1 H 0.834 . 1 411 45 45 ILE CA C 59.908 . 1 412 45 45 ILE CB C 41.077 . 1 413 45 45 ILE CG1 C 28.459 . 1 414 45 45 ILE CG2 C 18.463 . 1 415 45 45 ILE CD1 C 14.487 . 1 416 45 45 ILE N N 124.729 . 1 417 46 46 TRP H H 9.022 . 1 418 46 46 TRP HA H 5.277 . 1 419 46 46 TRP HB2 H 3.110 . 2 420 46 46 TRP HB3 H 3.303 . 2 421 46 46 TRP HD1 H 6.985 . 1 422 46 46 TRP HE1 H 9.931 . 1 423 46 46 TRP HE3 H 7.423 . 1 424 46 46 TRP HZ2 H 7.299 . 1 425 46 46 TRP HZ3 H 6.859 . 1 426 46 46 TRP HH2 H 6.997 . 1 427 46 46 TRP CA C 56.886 . 1 428 46 46 TRP CB C 31.167 . 1 429 46 46 TRP CD1 C 126.513 . 1 430 46 46 TRP CE3 C 121.906 . 1 431 46 46 TRP CZ2 C 114.190 . 1 432 46 46 TRP CZ3 C 121.402 . 1 433 46 46 TRP CH2 C 124.028 . 1 434 46 46 TRP N N 127.530 . 1 435 46 46 TRP NE1 N 128.701 . 1 436 47 47 THR H H 9.266 . 1 437 47 47 THR HA H 5.234 . 1 438 47 47 THR HB H 4.776 . 1 439 47 47 THR HG1 H 5.836 . 1 440 47 47 THR HG2 H 1.094 . 1 441 47 47 THR CA C 59.995 . 1 442 47 47 THR CB C 72.111 . 1 443 47 47 THR CG2 C 21.581 . 1 444 47 47 THR N N 114.664 . 1 445 48 48 LYS H H 8.983 . 1 446 48 48 LYS HA H 4.155 . 1 447 48 48 LYS HB2 H 1.701 . 2 448 48 48 LYS HB3 H 2.025 . 2 449 48 48 LYS HG2 H 1.237 . 2 450 48 48 LYS HG3 H 1.385 . 2 451 48 48 LYS HD2 H 1.670 . 2 452 48 48 LYS HD3 H 1.674 . 2 453 48 48 LYS HE2 H 2.901 . 2 454 48 48 LYS HE3 H 2.900 . 2 455 48 48 LYS CA C 58.936 . 1 456 48 48 LYS CB C 32.581 . 1 457 48 48 LYS CG C 26.544 . 1 458 48 48 LYS CD C 29.453 . 1 459 48 48 LYS CE C 42.498 . 1 460 48 48 LYS N N 121.475 . 1 461 49 49 MET H H 7.617 . 1 462 49 49 MET HA H 4.649 . 1 463 49 49 MET HB2 H 1.789 . 2 464 49 49 MET HB3 H 2.351 . 2 465 49 49 MET HG2 H 2.537 . 2 466 49 49 MET HG3 H 2.645 . 2 467 49 49 MET HE H 2.061 . 1 468 49 49 MET CA C 55.064 . 1 469 49 49 MET CB C 30.922 . 1 470 49 49 MET CG C 33.284 . 1 471 49 49 MET CE C 17.378 . 1 472 49 49 MET N N 116.227 . 1 473 50 50 LYS H H 8.073 . 1 474 50 50 LYS HA H 3.851 . 1 475 50 50 LYS HB2 H 2.014 . 2 476 50 50 LYS HB3 H 2.181 . 2 477 50 50 LYS HG2 H 1.327 . 2 478 50 50 LYS HG3 H 1.328 . 2 479 50 50 LYS HD2 H 1.657 . 2 480 50 50 LYS HD3 H 1.651 . 2 481 50 50 LYS HE2 H 2.974 . 2 482 50 50 LYS HE3 H 2.971 . 2 483 50 50 LYS CA C 57.628 . 1 484 50 50 LYS CB C 28.426 . 1 485 50 50 LYS CG C 25.265 . 1 486 50 50 LYS CD C 29.165 . 1 487 50 50 LYS CE C 42.449 . 1 488 50 50 LYS N N 113.319 . 1 489 51 51 LYS H H 7.162 . 1 490 51 51 LYS HA H 4.533 . 1 491 51 51 LYS HB2 H 1.643 . 2 492 51 51 LYS HB3 H 1.632 . 2 493 51 51 LYS HG2 H 1.168 . 2 494 51 51 LYS HG3 H 1.326 . 2 495 51 51 LYS HD2 H 1.587 . 2 496 51 51 LYS HD3 H 1.591 . 2 497 51 51 LYS HE2 H 2.899 . 2 498 51 51 LYS HE3 H 2.898 . 2 499 51 51 LYS CA C 54.628 . 1 500 51 51 LYS CB C 33.767 . 1 501 51 51 LYS CG C 25.031 . 1 502 51 51 LYS CD C 28.681 . 1 503 51 51 LYS CE C 42.380 . 1 504 51 51 LYS N N 117.452 . 1 505 52 52 VAL H H 8.094 . 1 506 52 52 VAL HA H 4.521 . 1 507 52 52 VAL HB H 1.448 . 1 508 52 52 VAL HG1 H 0.146 . 1 509 52 52 VAL HG2 H 0.262 . 1 510 52 52 VAL CA C 61.297 . 1 511 52 52 VAL CB C 32.820 . 1 512 52 52 VAL CG1 C 20.659 . 1 513 52 52 VAL CG2 C 20.561 . 1 514 52 52 VAL N N 122.544 . 1 515 53 53 ILE H H 9.110 . 1 516 53 53 ILE HA H 4.305 . 1 517 53 53 ILE HB H 1.593 . 1 518 53 53 ILE HG12 H 0.895 . 2 519 53 53 ILE HG13 H 1.279 . 2 520 53 53 ILE HG2 H 0.748 . 1 521 53 53 ILE HD1 H 0.635 . 1 522 53 53 ILE CA C 59.977 . 1 523 53 53 ILE CB C 41.975 . 1 524 53 53 ILE CG1 C 26.716 . 1 525 53 53 ILE CG2 C 17.785 . 1 526 53 53 ILE CD1 C 13.910 . 1 527 53 53 ILE N N 126.275 . 1 528 54 54 CYS H H 8.621 . 1 529 54 54 CYS HA H 5.469 . 1 530 54 54 CYS HB2 H 3.067 . 2 531 54 54 CYS HB3 H 3.783 . 2 532 54 54 CYS CA C 57.120 . 1 533 54 54 CYS CB C 47.633 . 1 534 54 54 CYS N N 123.413 . 1 535 55 55 VAL H H 8.262 . 1 536 55 55 VAL HA H 4.845 . 1 537 55 55 VAL HB H 1.882 . 1 538 55 55 VAL HG1 H 0.924 . 1 539 55 55 VAL HG2 H 0.770 . 1 540 55 55 VAL CA C 59.807 . 1 541 55 55 VAL CB C 35.000 . 1 542 55 55 VAL CG1 C 22.473 . 1 543 55 55 VAL CG2 C 21.062 . 1 544 55 55 VAL N N 117.865 . 1 545 56 56 ASN H H 8.411 . 1 546 56 56 ASN HA H 4.472 . 1 547 56 56 ASN HB2 H 2.695 . 2 548 56 56 ASN HB3 H 2.870 . 2 549 56 56 ASN CA C 50.964 . 1 550 56 56 ASN CB C 39.456 . 1 551 56 56 ASN N N 124.058 . 1 552 57 57 PRO HA H 3.946 . 1 553 57 57 PRO HB2 H 1.807 . 2 554 57 57 PRO HB3 H 2.005 . 2 555 57 57 PRO HG2 H 1.875 . 2 556 57 57 PRO HG3 H 1.867 . 2 557 57 57 PRO HD2 H 3.740 . 2 558 57 57 PRO HD3 H 4.171 . 2 559 57 57 PRO CA C 64.105 . 1 560 57 57 PRO CB C 32.395 . 1 561 57 57 PRO CG C 27.664 . 1 562 57 57 PRO CD C 51.298 . 1 563 58 58 ARG H H 7.745 . 1 564 58 58 ARG HA H 4.112 . 1 565 58 58 ARG HB2 H 1.532 . 2 566 58 58 ARG HB3 H 1.951 . 2 567 58 58 ARG HG2 H 1.510 . 2 568 58 58 ARG HG3 H 1.520 . 2 569 58 58 ARG HD2 H 3.130 . 2 570 58 58 ARG HD3 H 3.121 . 2 571 58 58 ARG CA C 54.892 . 1 572 58 58 ARG CB C 29.911 . 1 573 58 58 ARG CG C 27.577 . 1 574 58 58 ARG CD C 43.249 . 1 575 58 58 ARG N N 113.096 . 1 576 59 59 ALA H H 7.550 . 1 577 59 59 ALA HA H 4.084 . 1 578 59 59 ALA HB H 0.974 . 1 579 59 59 ALA CA C 52.868 . 1 580 59 59 ALA CB C 18.017 . 1 581 59 59 ALA N N 124.131 . 1 582 60 60 LYS H H 8.999 . 1 583 60 60 LYS HA H 3.877 . 1 584 60 60 LYS HB2 H 1.877 . 2 585 60 60 LYS HB3 H 1.955 . 2 586 60 60 LYS HG2 H 1.467 . 2 587 60 60 LYS HG3 H 1.573 . 2 588 60 60 LYS HD2 H 1.694 . 2 589 60 60 LYS HD3 H 1.699 . 2 590 60 60 LYS HE2 H 2.992 . 2 591 60 60 LYS HE3 H 2.992 . 2 592 60 60 LYS CA C 59.898 . 1 593 60 60 LYS CB C 31.823 . 1 594 60 60 LYS CG C 25.381 . 1 595 60 60 LYS CD C 29.138 . 1 596 60 60 LYS CE C 42.141 . 1 597 60 60 LYS N N 126.126 . 1 598 61 61 TRP H H 7.761 . 1 599 61 61 TRP HA H 4.368 . 1 600 61 61 TRP HB2 H 3.234 . 2 601 61 61 TRP HB3 H 3.518 . 2 602 61 61 TRP HD1 H 7.610 . 1 603 61 61 TRP HE1 H 10.026 . 1 604 61 61 TRP HE3 H 7.309 . 1 605 61 61 TRP HZ2 H 7.358 . 1 606 61 61 TRP HZ3 H 6.873 . 1 607 61 61 TRP HH2 H 6.860 . 1 608 61 61 TRP CA C 57.431 . 1 609 61 61 TRP CB C 27.594 . 1 610 61 61 TRP CD1 C 128.542 . 1 611 61 61 TRP CE3 C 120.545 . 1 612 61 61 TRP CZ2 C 115.361 . 1 613 61 61 TRP CZ3 C 122.786 . 1 614 61 61 TRP CH2 C 123.923 . 1 615 61 61 TRP N N 115.958 . 1 616 61 61 TRP NE1 N 130.887 . 1 617 62 62 LEU H H 5.882 . 1 618 62 62 LEU HA H 3.528 . 1 619 62 62 LEU HB2 H 0.037 . 2 620 62 62 LEU HB3 H 1.239 . 2 621 62 62 LEU HG H 1.060 . 1 622 62 62 LEU HD1 H 0.533 . 1 623 62 62 LEU HD2 H 0.525 . 1 624 62 62 LEU CA C 56.399 . 1 625 62 62 LEU CB C 41.658 . 1 626 62 62 LEU CG C 26.395 . 1 627 62 62 LEU CD1 C 23.448 . 1 628 62 62 LEU CD2 C 25.315 . 1 629 62 62 LEU N N 123.199 . 1 630 63 63 GLN H H 7.528 . 1 631 63 63 GLN HA H 3.694 . 1 632 63 63 GLN HB2 H 2.007 . 2 633 63 63 GLN HB3 H 2.081 . 2 634 63 63 GLN HG2 H 2.317 . 2 635 63 63 GLN HG3 H 2.371 . 2 636 63 63 GLN CA C 59.198 . 1 637 63 63 GLN CB C 27.897 . 1 638 63 63 GLN CG C 33.704 . 1 639 63 63 GLN N N 117.164 . 1 640 64 64 ARG H H 7.847 . 1 641 64 64 ARG HA H 4.008 . 1 642 64 64 ARG HB2 H 1.889 . 2 643 64 64 ARG HB3 H 1.891 . 2 644 64 64 ARG HG2 H 1.627 . 2 645 64 64 ARG HG3 H 1.715 . 2 646 64 64 ARG HD2 H 3.229 . 2 647 64 64 ARG HD3 H 3.228 . 2 648 64 64 ARG CA C 59.155 . 1 649 64 64 ARG CB C 30.108 . 1 650 64 64 ARG CG C 27.615 . 1 651 64 64 ARG CD C 43.578 . 1 652 64 64 ARG N N 116.909 . 1 653 65 65 LEU H H 7.475 . 1 654 65 65 LEU HA H 4.215 . 1 655 65 65 LEU HB2 H 1.744 . 2 656 65 65 LEU HB3 H 1.883 . 2 657 65 65 LEU HG H 1.755 . 1 658 65 65 LEU HD1 H 1.036 . 1 659 65 65 LEU HD2 H 0.918 . 1 660 65 65 LEU CA C 57.694 . 1 661 65 65 LEU CB C 42.242 . 1 662 65 65 LEU CG C 27.301 . 1 663 65 65 LEU CD1 C 25.364 . 1 664 65 65 LEU CD2 C 24.751 . 1 665 65 65 LEU N N 120.096 . 1 666 66 66 LEU H H 8.055 . 1 667 66 66 LEU HA H 4.019 . 1 668 66 66 LEU HB2 H 1.437 . 2 669 66 66 LEU HB3 H 1.692 . 2 670 66 66 LEU HG H 1.656 . 1 671 66 66 LEU HD1 H 0.713 . 1 672 66 66 LEU HD2 H 0.674 . 1 673 66 66 LEU CA C 56.973 . 1 674 66 66 LEU CB C 41.297 . 1 675 66 66 LEU CG C 26.720 . 1 676 66 66 LEU CD1 C 25.423 . 1 677 66 66 LEU CD2 C 22.586 . 1 678 66 66 LEU N N 117.426 . 1 679 67 67 ARG H H 7.572 . 1 680 67 67 ARG HA H 4.098 . 1 681 67 67 ARG HB2 H 1.799 . 2 682 67 67 ARG HB3 H 1.801 . 2 683 67 67 ARG HG2 H 1.533 . 2 684 67 67 ARG HG3 H 1.653 . 2 685 67 67 ARG HD2 H 3.131 . 2 686 67 67 ARG HD3 H 3.134 . 2 687 67 67 ARG CA C 57.988 . 1 688 67 67 ARG CB C 30.225 . 1 689 67 67 ARG CG C 27.458 . 1 690 67 67 ARG CD C 43.453 . 1 691 67 67 ARG N N 117.564 . 1 692 68 68 HIS H H 7.934 . 1 693 68 68 HIS HA H 4.553 . 1 694 68 68 HIS HB2 H 3.179 . 2 695 68 68 HIS HB3 H 3.313 . 2 696 68 68 HIS HD2 H 7.085 . 1 697 68 68 HIS HE1 H 8.073 . 1 698 68 68 HIS CA C 57.552 . 1 699 68 68 HIS CB C 30.294 . 1 700 68 68 HIS CD2 C 120.137 . 1 701 68 68 HIS CE1 C 137.834 . 1 702 68 68 HIS N N 118.270 . 1 703 69 69 VAL H H 8.003 . 1 704 69 69 VAL HA H 3.979 . 1 705 69 69 VAL HB H 2.129 . 1 706 69 69 VAL HG1 H 0.918 . 2 707 69 69 VAL HG2 H 0.955 . 2 708 69 69 VAL CA C 63.583 . 1 709 69 69 VAL CB C 32.290 . 1 710 69 69 VAL CG1 C 20.826 . 2 711 69 69 VAL CG2 C 21.242 . 2 712 69 69 VAL N N 118.941 . 1 713 70 70 GLN H H 8.275 . 1 714 70 70 GLN HA H 4.273 . 1 715 70 70 GLN HB2 H 2.045 . 2 716 70 70 GLN HB3 H 2.091 . 2 717 70 70 GLN HG2 H 2.389 . 2 718 70 70 GLN HG3 H 2.381 . 2 719 70 70 GLN CA C 56.601 . 1 720 70 70 GLN CB C 29.283 . 1 721 70 70 GLN CG C 34.040 . 1 722 70 70 GLN N N 122.062 . 1 723 71 71 SER H H 8.153 . 1 724 71 71 SER HA H 4.384 . 1 725 71 71 SER HB2 H 3.862 . 2 726 71 71 SER HB3 H 3.862 . 2 727 71 71 SER CA C 59.230 . 1 728 71 71 SER CB C 63.748 . 1 729 71 71 SER N N 116.298 . 1 730 72 72 LYS H H 8.156 . 1 731 72 72 LYS HA H 4.305 . 1 732 72 72 LYS CA C 56.542 . 1 733 72 72 LYS CB C 32.758 . 1 734 72 72 LYS N N 122.458 . 1 735 73 73 SER H H 8.161 . 1 736 73 73 SER HA H 4.424 . 1 737 73 73 SER HB2 H 3.828 . 2 738 73 73 SER HB3 H 3.828 . 2 739 73 73 SER CA C 58.571 . 1 740 73 73 SER CB C 63.772 . 1 741 73 73 SER N N 116.218 . 1 742 74 74 LEU H H 8.172 . 1 743 74 74 LEU HA H 4.372 . 1 744 74 74 LEU HB2 H 1.600 . 2 745 74 74 LEU HB3 H 1.601 . 2 746 74 74 LEU HD1 H 0.860 . 1 747 74 74 LEU HD2 H 0.814 . 1 748 74 74 LEU CA C 55.408 . 1 749 74 74 LEU CB C 42.365 . 1 750 74 74 LEU CG C 27.041 . 1 751 74 74 LEU CD1 C 25.118 . 1 752 74 74 LEU CD2 C 23.644 . 1 753 74 74 LEU N N 123.786 . 1 754 75 75 SER H H 8.188 . 1 755 75 75 SER HA H 4.434 . 1 756 75 75 SER HB2 H 3.814 . 2 757 75 75 SER HB3 H 3.814 . 2 758 75 75 SER CA C 58.272 . 1 759 75 75 SER CB C 63.949 . 1 760 75 75 SER N N 115.966 . 1 761 76 76 SER H H 8.240 . 1 762 76 76 SER HA H 4.476 . 1 763 76 76 SER HB2 H 3.837 . 2 764 76 76 SER HB3 H 3.841 . 2 765 76 76 SER CA C 58.215 . 1 766 76 76 SER CB C 63.954 . 1 767 76 76 SER N N 117.880 . 1 768 77 77 THR H H 8.129 . 1 769 77 77 THR HA H 4.564 . 1 770 77 77 THR HB H 4.091 . 1 771 77 77 THR HG2 H 1.191 . 1 772 77 77 THR CA C 60.022 . 1 773 77 77 THR CB C 69.834 . 1 774 77 77 THR CG2 C 21.463 . 1 775 77 77 THR N N 118.250 . 1 776 78 78 PRO HA H 4.364 . 1 777 78 78 PRO HB2 H 1.846 . 2 778 78 78 PRO HB3 H 2.244 . 2 779 78 78 PRO HG2 H 1.984 . 2 780 78 78 PRO HG3 H 1.956 . 2 781 78 78 PRO HD2 H 3.651 . 2 782 78 78 PRO HD3 H 3.813 . 2 783 78 78 PRO CA C 63.322 . 1 784 78 78 PRO CB C 32.150 . 1 785 78 78 PRO CG C 27.407 . 1 786 78 78 PRO CD C 51.194 . 1 787 79 79 GLN H H 8.415 . 1 788 79 79 GLN HA H 4.239 . 1 789 79 79 GLN HB2 H 1.901 . 2 790 79 79 GLN HB3 H 2.019 . 2 791 79 79 GLN HG2 H 2.339 . 2 792 79 79 GLN HG3 H 2.340 . 2 793 79 79 GLN CA C 55.487 . 1 794 79 79 GLN CB C 29.742 . 1 795 79 79 GLN CG C 33.882 . 1 796 79 79 GLN N N 120.979 . 1 797 80 80 ALA H H 8.292 . 1 798 80 80 ALA HA H 4.531 . 1 799 80 80 ALA HB H 1.304 . 1 800 80 80 ALA CA C 50.540 . 1 801 80 80 ALA CB C 18.124 . 1 802 80 80 ALA N N 127.122 . 1 803 81 81 PRO HA H 4.412 . 1 804 81 81 PRO HB2 H 1.848 . 2 805 81 81 PRO HB3 H 2.242 . 2 806 81 81 PRO HG2 H 1.972 . 2 807 81 81 PRO HG3 H 1.976 . 2 808 81 81 PRO HD2 H 3.589 . 2 809 81 81 PRO HD3 H 3.755 . 2 810 81 81 PRO CA C 62.983 . 1 811 81 81 PRO CB C 32.073 . 1 812 81 81 PRO CG C 27.430 . 1 813 81 81 PRO CD C 50.553 . 1 814 82 82 VAL H H 8.204 . 1 815 82 82 VAL HA H 4.031 . 1 816 82 82 VAL HB H 2.015 . 1 817 82 82 VAL HG1 H 0.906 . 2 818 82 82 VAL HG2 H 0.909 . 2 819 82 82 VAL CA C 62.428 . 1 820 82 82 VAL CB C 32.754 . 1 821 82 82 VAL CG1 C 21.057 . 2 822 82 82 VAL CG2 C 20.864 . 2 823 82 82 VAL N N 120.446 . 1 824 83 83 SER H H 8.304 . 1 825 83 83 SER HA H 4.398 . 1 826 83 83 SER HB2 H 3.798 . 2 827 83 83 SER HB3 H 3.790 . 2 828 83 83 SER CA C 58.273 . 1 829 83 83 SER CB C 63.869 . 1 830 83 83 SER N N 119.326 . 1 831 84 84 LYS H H 8.303 . 1 832 84 84 LYS HA H 4.277 . 1 833 84 84 LYS HB2 H 1.670 . 2 834 84 84 LYS HB3 H 1.797 . 2 835 84 84 LYS HG2 H 1.376 . 2 836 84 84 LYS HG3 H 1.383 . 2 837 84 84 LYS HD2 H 1.641 . 2 838 84 84 LYS HD3 H 1.640 . 2 839 84 84 LYS HE2 H 2.941 . 2 840 84 84 LYS HE3 H 2.942 . 2 841 84 84 LYS CA C 56.363 . 1 842 84 84 LYS CB C 33.053 . 1 843 84 84 LYS CG C 24.753 . 1 844 84 84 LYS CD C 29.117 . 1 845 84 84 LYS CE C 42.193 . 1 846 84 84 LYS N N 123.696 . 1 847 85 85 ARG H H 8.236 . 1 848 85 85 ARG HA H 4.250 . 1 849 85 85 ARG HB2 H 1.691 . 2 850 85 85 ARG HB3 H 1.762 . 2 851 85 85 ARG HG2 H 1.561 . 2 852 85 85 ARG HG3 H 1.573 . 2 853 85 85 ARG HD2 H 3.139 . 2 854 85 85 ARG HD3 H 3.139 . 2 855 85 85 ARG CA C 56.084 . 1 856 85 85 ARG CB C 30.931 . 1 857 85 85 ARG CG C 27.112 . 1 858 85 85 ARG CD C 43.412 . 1 859 85 85 ARG N N 122.519 . 1 860 86 86 ARG H H 8.351 . 1 861 86 86 ARG HA H 4.256 . 1 862 86 86 ARG HB2 H 1.699 . 2 863 86 86 ARG HB3 H 1.788 . 2 864 86 86 ARG HG2 H 1.586 . 2 865 86 86 ARG HG3 H 1.587 . 2 866 86 86 ARG HD2 H 3.152 . 2 867 86 86 ARG HD3 H 3.152 . 2 868 86 86 ARG CA C 56.093 . 1 869 86 86 ARG CB C 30.991 . 1 870 86 86 ARG CG C 27.098 . 1 871 86 86 ARG CD C 43.433 . 1 872 86 86 ARG N N 123.332 . 1 873 87 87 ALA H H 8.316 . 1 874 87 87 ALA HA H 4.253 . 1 875 87 87 ALA HB H 1.334 . 1 876 87 87 ALA CA C 52.448 . 1 877 87 87 ALA CB C 19.345 . 1 878 87 87 ALA N N 126.547 . 1 879 88 88 ALA H H 7.839 . 1 880 88 88 ALA HA H 4.044 . 1 881 88 88 ALA HB H 1.272 . 1 882 88 88 ALA CA C 53.790 . 1 883 88 88 ALA CB C 20.146 . 1 884 88 88 ALA N N 128.957 . 1 stop_ save_