data_30316 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of monomeric Interleukin-8 (1-66) ; _BMRB_accession_number 30316 _BMRB_flat_file_name bmr30316.str _Entry_type original _Submission_date 2017-07-06 _Accession_date 2017-07-06 _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 Berkamp S. . . 2 Opella S. J. . 3 Marassi F. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 337 "13C chemical shifts" 251 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-09 update BMRB 'update entry citation' 2017-11-20 original author 'original release' stop_ _Original_release_date 2017-10-09 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of monomeric Interleukin-8 and its interactions with the N-terminal Binding Site-I of CXCR1 by solution NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29143165 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Berkamp S. . . 2 Park S. H. . 3 Radoicic J. . . 4 'De Angelis' A. A. . 5 Opella S. J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 69 _Journal_issue 3 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 111 _Page_last 121 _Year 2017 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Interaction of Monomeric Interleukin-8 with CXCR1 Mapped by Proton-detected Fast MAS Solid-state NMR and Intermolecular Paramagnetic Relaxation Enhancement ; _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 Berkamp S. . . 2 Park S. H. . 3 'De Angelis' A. A. . 4 Marassi F. M. . 5 Opella S. J. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Interleukin-8 _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 7714.061 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; SAKELRCQCIKTYSKPFHPK FIKELRVIESGPHCANTEII VKLSDGRELCLDPKENWVQR VVEKFL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 LYS 4 GLU 5 LEU 6 ARG 7 CYS 8 GLN 9 CYS 10 ILE 11 LYS 12 THR 13 TYR 14 SER 15 LYS 16 PRO 17 PHE 18 HIS 19 PRO 20 LYS 21 PHE 22 ILE 23 LYS 24 GLU 25 LEU 26 ARG 27 VAL 28 ILE 29 GLU 30 SER 31 GLY 32 PRO 33 HIS 34 CYS 35 ALA 36 ASN 37 THR 38 GLU 39 ILE 40 ILE 41 VAL 42 LYS 43 LEU 44 SER 45 ASP 46 GLY 47 ARG 48 GLU 49 LEU 50 CYS 51 LEU 52 ASP 53 PRO 54 LYS 55 GLU 56 ASN 57 TRP 58 VAL 59 GLN 60 ARG 61 VAL 62 VAL 63 GLU 64 LYS 65 PHE 66 LEU 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 Human 9606 Eukaryota Metazoa Homo sapiens 'CXCL8, IL8' 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 BL21(DE3) pET32b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-13C; U-15N] IL-8 1-66, 20 mM HEPES, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM 'natural abundance' $entity_1 20 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-15N] IL-8, 20 mM HEPES, 70 mM sodium chloride, 13.5 mg/L Y21M bacteriophage, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM 'natural abundance' $entity_1 20 mM [U-15N] 'Y21M bacteriophage' 13.5 mg/L 'natural abundance' 'sodium chloride' 70 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-15N] IL-8 1-66, 20 mM HEPES, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM 'natural abundance' $entity_1 20 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.41.1 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 Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_2D_IPAP_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_2 save_ save_3D_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_3 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' 20 . mM pH 7.3 . pH pressure 1 . atm temperature 313 . 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_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HNCO' '3D HCC(CO)NH' '3D CC(CO)NH' '2D IPAP' '3D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $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 1 1 SER CA C 57.49 . 1 2 2 2 ALA H H 7.694 . 1 3 2 2 ALA CA C 56.858 . 1 4 2 2 ALA CB C 19.09 . 1 5 2 2 ALA N N 128.875 . 1 6 3 3 LYS HA H 4.199 . 1 7 3 3 LYS HB2 H 1.886 . 1 8 3 3 LYS HB3 H 1.798 . 1 9 3 3 LYS HG2 H 1.603 . 1 10 3 3 LYS HD2 H 1.6 . 1 11 3 3 LYS HE2 H 2.984 . 1 12 3 3 LYS C C 174.9 . 1 13 3 3 LYS CA C 57.85 . 1 14 3 3 LYS CB C 32.23 . 1 15 3 3 LYS CG C 27.78 . 1 16 4 4 GLU H H 8.239 . 1 17 4 4 GLU HA H 4.294 . 1 18 4 4 GLU HB2 H 1.936 . 1 19 4 4 GLU HG2 H 2.229 . 1 20 4 4 GLU C C 176 . 1 21 4 4 GLU CA C 56.89 . 1 22 4 4 GLU CB C 30.567 . 1 23 4 4 GLU CG C 36.46 . 1 24 4 4 GLU N N 121.1 . 1 25 5 5 LEU H H 8.210 . 1 26 5 5 LEU HA H 4.436 . 1 27 5 5 LEU HB2 H 1.545 . 1 28 5 5 LEU HB3 H 1.718 . 1 29 5 5 LEU HG H 1.659 . 1 30 5 5 LEU HD1 H 0.913 . 1 31 5 5 LEU HD2 H 0.82 . 1 32 5 5 LEU C C 176 . 1 33 5 5 LEU CA C 54.95 . 1 34 5 5 LEU CB C 42.06 . 1 35 5 5 LEU CG C 27.004 . 1 36 5 5 LEU CD1 C 25.398 . 1 37 5 5 LEU CD2 C 23.355 . 1 38 5 5 LEU N N 123.649 . 1 39 6 6 ARG H H 8.135 . 1 40 6 6 ARG HA H 4.983 . 1 41 6 6 ARG HB2 H 2.09 . 1 42 6 6 ARG HB3 H 1.823 . 1 43 6 6 ARG HG2 H 1.555 . 1 44 6 6 ARG HD2 H 3.217 . 1 45 6 6 ARG HD3 H 2.969 . 1 46 6 6 ARG C C 175.989 . 1 47 6 6 ARG CA C 54.91 . 1 48 6 6 ARG CB C 32.12 . 1 49 6 6 ARG CG C 26.511 . 1 50 6 6 ARG CD C 43.856 . 1 51 6 6 ARG N N 120.373 . 1 52 7 7 CYS H H 8.094 . 1 53 7 7 CYS HA H 4.684 . 1 54 7 7 CYS HB2 H 4.028 . 1 55 7 7 CYS HB3 H 2.7 . 1 56 7 7 CYS C C 175.502 . 1 57 7 7 CYS CA C 55.53 . 1 58 7 7 CYS CB C 39.467 . 1 59 7 7 CYS N N 118.552 . 1 60 8 8 GLN H H 12.048 . 1 61 8 8 GLN HA H 4.287 . 1 62 8 8 GLN HB2 H 2.147 . 1 63 8 8 GLN HB3 H 2.034 . 1 64 8 8 GLN HG2 H 2.385 . 1 65 8 8 GLN HE21 H 6.67 . 1 66 8 8 GLN HE22 H 7.645 . 1 67 8 8 GLN C C 177.939 . 1 68 8 8 GLN CA C 56.985 . 1 69 8 8 GLN CB C 30.88 . 1 70 8 8 GLN CG C 34.413 . 1 71 8 8 GLN N N 126.879 . 1 72 8 8 GLN NE2 N 112.843 . 1 73 9 9 CYS H H 9.595 . 1 74 9 9 CYS HA H 4.703 . 1 75 9 9 CYS HB2 H 3.316 . 1 76 9 9 CYS HB3 H 2.785 . 1 77 9 9 CYS C C 174.844 . 1 78 9 9 CYS CA C 55.37 . 1 79 9 9 CYS CB C 42.884 . 1 80 9 9 CYS N N 121.545 . 1 81 10 10 ILE H H 7.317 . 1 82 10 10 ILE HA H 4.169 . 1 83 10 10 ILE HB H 1.959 . 1 84 10 10 ILE HG12 H 1.482 . 1 85 10 10 ILE HG13 H 1.254 . 1 86 10 10 ILE HG2 H 0.958 . 1 87 10 10 ILE HD1 H 0.894 . 1 88 10 10 ILE CA C 62.1 . 1 89 10 10 ILE CB C 38.59 . 1 90 10 10 ILE CG1 C 27.523 . 1 91 10 10 ILE CG2 C 17.837 . 1 92 10 10 ILE CD1 C 12.932 . 1 93 10 10 ILE N N 127.269 . 1 94 11 11 LYS H H 7.746 . 1 95 11 11 LYS HA H 4.58 . 1 96 11 11 LYS HB2 H 1.838 . 1 97 11 11 LYS HB3 H 1.889 . 1 98 11 11 LYS HG2 H 1.396 . 1 99 11 11 LYS HE2 H 3.019 . 1 100 11 11 LYS C C 176.528 . 1 101 11 11 LYS CA C 55.27 . 1 102 11 11 LYS CB C 34.93 . 1 103 11 11 LYS CG C 24.518 . 1 104 11 11 LYS CD C 29.13 . 1 105 11 11 LYS CE C 42.53 . 1 106 11 11 LYS N N 118.594 . 1 107 12 12 THR H H 8.183 . 1 108 12 12 THR HA H 4.663 . 1 109 12 12 THR HB H 3.984 . 1 110 12 12 THR HG2 H 1.121 . 1 111 12 12 THR C C 173.597 . 1 112 12 12 THR CA C 60.2 . 1 113 12 12 THR CB C 71.227 . 1 114 12 12 THR CG2 C 21.818 . 1 115 12 12 THR N N 112.803 . 1 116 13 13 TYR H H 8.877 . 1 117 13 13 TYR HA H 4.67 . 1 118 13 13 TYR HB2 H 3.211 . 1 119 13 13 TYR HD1 H 7.371 . 1 120 13 13 TYR HE1 H 7.081 . 1 121 13 13 TYR CA C 58.6 . 1 122 13 13 TYR CB C 40.84 . 1 123 13 13 TYR N N 123.695 . 1 124 14 14 SER HA H 4.77 . 1 125 14 14 SER HB2 H 4.034 . 1 126 14 14 SER HB3 H 4.07 . 1 127 14 14 SER CB C 64.91 . 1 128 15 15 LYS H H 7.215 . 1 129 15 15 LYS N N 126.2 . 1 130 16 16 PRO HG2 H 0.814 . 1 131 16 16 PRO HG3 H 1.139 . 1 132 16 16 PRO HD2 H 3.612 . 1 133 16 16 PRO HD3 H 3.659 . 1 134 16 16 PRO C C 176.033 . 1 135 16 16 PRO CA C 62.69 . 1 136 16 16 PRO CB C 31.745 . 1 137 16 16 PRO CG C 31.987 . 1 138 16 16 PRO CD C 50.34 . 1 139 17 17 PHE H H 5.659 . 1 140 17 17 PHE HA H 4.632 . 1 141 17 17 PHE HB2 H 3.108 . 1 142 17 17 PHE HD1 H 7.376 . 1 143 17 17 PHE CA C 54.86 . 1 144 17 17 PHE CB C 41.2 . 1 145 17 17 PHE N N 115.425 . 1 146 18 18 HIS H H 8.695 . 1 147 18 18 HIS HB2 H 3.164 . 1 148 18 18 HIS HB3 H 3.118 . 1 149 18 18 HIS HD2 H 7.137 . 1 150 18 18 HIS CA C 56.441 . 1 151 18 18 HIS CB C 32.264 . 1 152 18 18 HIS N N 122.693 . 1 153 19 19 PRO HA H 4.185 . 1 154 19 19 PRO HB2 H 2.39 . 1 155 19 19 PRO HG2 H 1.873 . 1 156 19 19 PRO HD2 H 3.679 . 1 157 19 19 PRO CA C 64.82 . 1 158 19 19 PRO CB C 32.091 . 1 159 19 19 PRO CG C 31.936 . 1 160 19 19 PRO CD C 50.687 . 1 161 20 20 LYS H H 11.104 . 1 162 20 20 LYS HA H 4.365 . 1 163 20 20 LYS HB2 H 1.824 . 1 164 20 20 LYS HB3 H 1.719 . 1 165 20 20 LYS HG2 H 0.459 . 1 166 20 20 LYS HD2 H 0.996 . 1 167 20 20 LYS HD3 H 0.906 . 1 168 20 20 LYS HE2 H 2.435 . 1 169 20 20 LYS CA C 58.45 . 1 170 20 20 LYS CB C 30.76 . 1 171 20 20 LYS CG C 23.71 . 1 172 20 20 LYS CD C 29.07 . 1 173 20 20 LYS CE C 41.947 . 1 174 20 20 LYS N N 123.374 . 1 175 21 21 PHE H H 8.001 . 1 176 21 21 PHE HA H 4.673 . 1 177 21 21 PHE HB2 H 3.574 . 1 178 21 21 PHE HB3 H 3.037 . 1 179 21 21 PHE HD1 H 7.645 . 1 180 21 21 PHE HE1 H 7.477 . 1 181 21 21 PHE C C 175.424 . 1 182 21 21 PHE CA C 58.71 . 1 183 21 21 PHE CB C 39.71 . 1 184 21 21 PHE N N 117.618 . 1 185 22 22 ILE H H 8.031 . 1 186 22 22 ILE HA H 3.862 . 1 187 22 22 ILE HB H 2.176 . 1 188 22 22 ILE HG12 H 0.92 . 1 189 22 22 ILE HG13 H 2.016 . 1 190 22 22 ILE HG2 H 0.544 . 1 191 22 22 ILE HD1 H 0.964 . 1 192 22 22 ILE C C 174.928 . 1 193 22 22 ILE CA C 63.52 . 1 194 22 22 ILE CB C 38.36 . 1 195 22 22 ILE CG1 C 29.08 . 1 196 22 22 ILE CG2 C 17.929 . 1 197 22 22 ILE CD1 C 14.21 . 1 198 22 22 ILE N N 119.518 . 1 199 23 23 LYS H H 9.135 . 1 200 23 23 LYS HA H 4.578 . 1 201 23 23 LYS HB2 H 1.766 . 1 202 23 23 LYS HB3 H 1.549 . 1 203 23 23 LYS HG2 H 1.597 . 1 204 23 23 LYS HD2 H 1.6 . 1 205 23 23 LYS HE2 H 3.154 . 1 206 23 23 LYS HE3 H 3.214 . 1 207 23 23 LYS C C 176.4 . 1 208 23 23 LYS CA C 56.6 . 1 209 23 23 LYS CB C 34.23 . 1 210 23 23 LYS CG C 26.979 . 1 211 23 23 LYS CD C 27.544 . 1 212 23 23 LYS CE C 43.773 . 1 213 23 23 LYS N N 128.051 . 1 214 24 24 GLU H H 7.797 . 1 215 24 24 GLU HA H 4.624 . 1 216 24 24 GLU HB2 H 2.043 . 1 217 24 24 GLU HB3 H 1.88 . 1 218 24 24 GLU HG2 H 2.202 . 1 219 24 24 GLU HG3 H 2.16 . 1 220 24 24 GLU C C 173.069 . 1 221 24 24 GLU CA C 55.16 . 1 222 24 24 GLU CB C 34.41 . 1 223 24 24 GLU CG C 36.54 . 1 224 24 24 GLU N N 116.673 . 1 225 25 25 LEU H H 8.36 . 1 226 25 25 LEU HA H 4.862 . 1 227 25 25 LEU HB2 H 0.866 . 1 228 25 25 LEU HB3 H 1.037 . 1 229 25 25 LEU HG H 1.221 . 1 230 25 25 LEU HD2 H 0.601 . 1 231 25 25 LEU C C 174.213 . 1 232 25 25 LEU CA C 55.451 . 1 233 25 25 LEU CB C 45.137 . 1 234 25 25 LEU CG C 27.208 . 1 235 25 25 LEU CD2 C 22.856 . 1 236 25 25 LEU N N 125.015 . 1 237 26 26 ARG H H 9 . 1 238 26 26 ARG HA H 4.685 . 1 239 26 26 ARG HB2 H 1.737 . 1 240 26 26 ARG HG2 H 1.522 . 1 241 26 26 ARG HD2 H 3.157 . 1 242 26 26 ARG HD3 H 2.971 . 1 243 26 26 ARG CA C 54.99 . 1 244 26 26 ARG CB C 33.865 . 1 245 26 26 ARG CG C 27.19 . 1 246 26 26 ARG CD C 43.91 . 1 247 26 26 ARG N N 125.807 . 1 248 27 27 VAL H H 8.496 . 1 249 27 27 VAL HA H 4.64 . 1 250 27 27 VAL HB H 1.959 . 1 251 27 27 VAL HG1 H 0.77 . 1 252 27 27 VAL HG2 H 0.77 . 1 253 27 27 VAL CA C 61.54 . 1 254 27 27 VAL CB C 33.147 . 1 255 27 27 VAL CG1 C 20.748 . 1 256 27 27 VAL CG2 C 21.01 . 1 257 27 27 VAL N N 123.525 . 1 258 28 28 ILE H H 9.583 . 1 259 28 28 ILE HA H 4.385 . 1 260 28 28 ILE HB H 2.078 . 1 261 28 28 ILE HG12 H 1.416 . 1 262 28 28 ILE HG2 H 0.991 . 1 263 28 28 ILE HD1 H 0.917 . 1 264 28 28 ILE CA C 60.366 . 1 265 28 28 ILE CB C 38.13 . 1 266 28 28 ILE CG1 C 27.24 . 1 267 28 28 ILE CG2 C 18.861 . 1 268 28 28 ILE CD1 C 14.209 . 1 269 28 28 ILE N N 129.932 . 1 270 29 29 GLU H H 8.947 . 1 271 29 29 GLU HA H 4.387 . 1 272 29 29 GLU HB2 H 2.208 . 1 273 29 29 GLU HB3 H 2.04 . 1 274 29 29 GLU HG2 H 2.422 . 1 275 29 29 GLU C C 176.729 . 1 276 29 29 GLU CA C 57.52 . 1 277 29 29 GLU CB C 30.11 . 1 278 29 29 GLU CG C 36.462 . 1 279 29 29 GLU N N 129.908 . 1 280 30 30 SER H H 8.059 . 1 281 30 30 SER HA H 4.232 . 1 282 30 30 SER HB2 H 3.903 . 1 283 30 30 SER HB3 H 3.589 . 1 284 30 30 SER C C 173.522 . 1 285 30 30 SER CA C 58.571 . 1 286 30 30 SER CB C 64.5 . 1 287 30 30 SER N N 117.701 . 1 288 31 31 GLY H H 7.995 . 1 289 31 31 GLY HA2 H 4.416 . 1 290 31 31 GLY HA3 H 3.582 . 1 291 31 31 GLY CA C 44.984 . 1 292 31 31 GLY N N 107.837 . 1 293 32 32 PRO HA H 4.417 . 1 294 32 32 PRO HB2 H 2.332 . 1 295 32 32 PRO HB3 H 2.18 . 1 296 32 32 PRO HG2 H 1.918 . 1 297 32 32 PRO HG3 H 1.961 . 1 298 32 32 PRO HD2 H 3.877 . 1 299 32 32 PRO HD3 H 3.67 . 1 300 32 32 PRO C C 176.523 . 1 301 32 32 PRO CA C 64.78 . 1 302 32 32 PRO CB C 32.276 . 1 303 32 32 PRO CG C 27.513 . 1 304 32 32 PRO CD C 49.62 . 1 305 33 33 HIS H H 8.153 . 1 306 33 33 HIS HA H 4.272 . 1 307 33 33 HIS HB2 H 2.953 . 1 308 33 33 HIS HD2 H 6.996 . 1 309 33 33 HIS C C 174.312 . 1 310 33 33 HIS CA C 56.71 . 1 311 33 33 HIS CB C 30.96 . 1 312 33 33 HIS N N 112.316 . 1 313 34 34 CYS H H 6.369 . 1 314 34 34 CYS HA H 4.487 . 1 315 34 34 CYS HB2 H 3.018 . 1 316 34 34 CYS HB3 H 2.68 . 1 317 34 34 CYS CA C 56.871 . 1 318 34 34 CYS CB C 42.171 . 1 319 34 34 CYS N N 116.563 . 1 320 35 35 ALA H H 8.729 . 1 321 35 35 ALA HA H 4.202 . 1 322 35 35 ALA HB H 1.407 . 1 323 35 35 ALA C C 176.503 . 1 324 35 35 ALA CA C 54.109 . 1 325 35 35 ALA CB C 19.181 . 1 326 35 35 ALA N N 130.616 . 1 327 36 36 ASN H H 7.389 . 1 328 36 36 ASN HA H 5.046 . 1 329 36 36 ASN HB2 H 2.573 . 1 330 36 36 ASN HB3 H 2.767 . 1 331 36 36 ASN HD21 H 7.578 . 1 332 36 36 ASN HD22 H 6.949 . 1 333 36 36 ASN C C 174.844 . 1 334 36 36 ASN CA C 51.54 . 1 335 36 36 ASN CB C 40.95 . 1 336 36 36 ASN N N 114.079 . 1 337 36 36 ASN ND2 N 114.275 . 1 338 37 37 THR H H 8.648 . 1 339 37 37 THR HA H 4.351 . 1 340 37 37 THR HB H 3.932 . 1 341 37 37 THR HG2 H 1.103 . 1 342 37 37 THR C C 173.477 . 1 343 37 37 THR CA C 63.95 . 1 344 37 37 THR CB C 69.72 . 1 345 37 37 THR CG2 C 21.899 . 1 346 37 37 THR N N 121.727 . 1 347 38 38 GLU H H 8.452 . 1 348 38 38 GLU HA H 4.828 . 1 349 38 38 GLU HB2 H 2.057 . 1 350 38 38 GLU HB3 H 1.999 . 1 351 38 38 GLU HG2 H 2.461 . 1 352 38 38 GLU C C 173.948 . 1 353 38 38 GLU CA C 55.86 . 1 354 38 38 GLU CB C 32.82 . 1 355 38 38 GLU CG C 39.14 . 1 356 38 38 GLU N N 126.101 . 1 357 39 39 ILE H H 9.141 . 1 358 39 39 ILE HA H 4.768 . 1 359 39 39 ILE HB H 1.855 . 1 360 39 39 ILE HG12 H 1.37 . 1 361 39 39 ILE HG2 H 0.582 . 1 362 39 39 ILE HD1 H 0.652 . 1 363 39 39 ILE C C 174.197 . 1 364 39 39 ILE CA C 60.41 . 1 365 39 39 ILE CB C 39.07 . 1 366 39 39 ILE CG1 C 27.54 . 1 367 39 39 ILE CG2 C 17.34 . 1 368 39 39 ILE CD1 C 14.13 . 1 369 39 39 ILE N N 124.232 . 1 370 40 40 ILE H H 8.8 . 1 371 40 40 ILE HA H 4.87 . 1 372 40 40 ILE HB H 1.593 . 1 373 40 40 ILE HG12 H 1.138 . 1 374 40 40 ILE HG13 H 1.445 . 1 375 40 40 ILE HG2 H 0.8 . 1 376 40 40 ILE HD1 H 0.736 . 1 377 40 40 ILE C C 176.487 . 1 378 40 40 ILE CA C 60.672 . 1 379 40 40 ILE CB C 40.5 . 1 380 40 40 ILE CG1 C 27.932 . 1 381 40 40 ILE CG2 C 18.087 . 1 382 40 40 ILE CD1 C 14.45 . 1 383 40 40 ILE N N 126.993 . 1 384 41 41 VAL H H 9.245 . 1 385 41 41 VAL HA H 5.287 . 1 386 41 41 VAL HB H 2.084 . 1 387 41 41 VAL HG1 H 0.942 . 1 388 41 41 VAL HG2 H 0.89 . 1 389 41 41 VAL C C 173.911 . 1 390 41 41 VAL CA C 58.17 . 1 391 41 41 VAL CB C 35.16 . 1 392 41 41 VAL CG1 C 22.79 . 1 393 41 41 VAL CG2 C 20.718 . 1 394 41 41 VAL N N 121.837 . 1 395 42 42 LYS H H 8.468 . 1 396 42 42 LYS HA H 5.173 . 1 397 42 42 LYS HB2 H 1.643 . 1 398 42 42 LYS HB3 H 1.772 . 1 399 42 42 LYS HG2 H 1.393 . 1 400 42 42 LYS HD2 H 1.63 . 1 401 42 42 LYS HD3 H 1.561 . 1 402 42 42 LYS HE2 H 2.923 . 1 403 42 42 LYS C C 176.529 . 1 404 42 42 LYS CA C 54.59 . 1 405 42 42 LYS CB C 35 . 1 406 42 42 LYS CG C 24.85 . 1 407 42 42 LYS CD C 29.031 . 1 408 42 42 LYS CE C 42.14 . 1 409 42 42 LYS N N 122.184 . 1 410 43 43 LEU H H 9.047 . 1 411 43 43 LEU HA H 5.289 . 1 412 43 43 LEU HB2 H 2.117 . 1 413 43 43 LEU HB3 H 1.601 . 1 414 43 43 LEU HG H 1.623 . 1 415 43 43 LEU HD1 H 0.899 . 1 416 43 43 LEU HD2 H 0.458 . 1 417 43 43 LEU C C 180.234 . 1 418 43 43 LEU CA C 53.79 . 1 419 43 43 LEU CB C 43.381 . 1 420 43 43 LEU CG C 27.61 . 1 421 43 43 LEU CD1 C 23.088 . 1 422 43 43 LEU CD2 C 23.51 . 1 423 43 43 LEU N N 124.672 . 1 424 44 44 SER H H 9.124 . 1 425 44 44 SER HA H 4.655 . 1 426 44 44 SER HB2 H 3.96 . 1 427 44 44 SER HB3 H 4.104 . 1 428 44 44 SER C C 174.555 . 1 429 44 44 SER CA C 61.22 . 1 430 44 44 SER CB C 62.987 . 1 431 44 44 SER N N 116.741 . 1 432 45 45 ASP H H 7.513 . 1 433 45 45 ASP HA H 4.538 . 1 434 45 45 ASP HB2 H 3.091 . 1 435 45 45 ASP HB3 H 2.533 . 1 436 45 45 ASP C C 177.047 . 1 437 45 45 ASP CA C 53.3 . 1 438 45 45 ASP CB C 40.274 . 1 439 45 45 ASP N N 118.178 . 1 440 46 46 GLY H H 7.982 . 1 441 46 46 GLY HA2 H 4.107 . 1 442 46 46 GLY HA3 H 4.221 . 1 443 46 46 GLY C C 174.774 . 1 444 46 46 GLY CA C 45.737 . 1 445 46 46 GLY N N 107.932 . 1 446 47 47 ARG H H 7.867 . 1 447 47 47 ARG HA H 4.168 . 1 448 47 47 ARG HB2 H 1.919 . 1 449 47 47 ARG HG2 H 1.6 . 1 450 47 47 ARG HD2 H 2.969 . 1 451 47 47 ARG HD3 H 3.215 . 1 452 47 47 ARG C C 174.918 . 1 453 47 47 ARG CA C 57.64 . 1 454 47 47 ARG CB C 32.1 . 1 455 47 47 ARG CG C 27.598 . 1 456 47 47 ARG CD C 44.02 . 1 457 47 47 ARG N N 120.867 . 1 458 48 48 GLU H H 8.144 . 1 459 48 48 GLU HA H 5.513 . 1 460 48 48 GLU HB2 H 1.845 . 1 461 48 48 GLU HB3 H 1.929 . 1 462 48 48 GLU HG2 H 2.196 . 1 463 48 48 GLU HG3 H 1.981 . 1 464 48 48 GLU C C 175.786 . 1 465 48 48 GLU CA C 54.727 . 1 466 48 48 GLU CB C 32.43 . 1 467 48 48 GLU CG C 37.532 . 1 468 48 48 GLU N N 121.163 . 1 469 49 49 LEU H H 8.865 . 1 470 49 49 LEU HA H 4.774 . 1 471 49 49 LEU HB2 H 1.439 . 1 472 49 49 LEU HB3 H 1.509 . 1 473 49 49 LEU HG H 1.273 . 1 474 49 49 LEU HD1 H 0.456 . 1 475 49 49 LEU HD2 H 0.549 . 1 476 49 49 LEU C C 174.909 . 1 477 49 49 LEU CA C 53.81 . 1 478 49 49 LEU CB C 45.79 . 1 479 49 49 LEU CG C 26.429 . 1 480 49 49 LEU CD1 C 25.282 . 1 481 49 49 LEU CD2 C 24.354 . 1 482 49 49 LEU N N 123.051 . 1 483 50 50 CYS H H 8.604 . 1 484 50 50 CYS HA H 5.973 . 1 485 50 50 CYS HB2 H 4.057 . 1 486 50 50 CYS HB3 H 3.394 . 1 487 50 50 CYS C C 174.46 . 1 488 50 50 CYS CA C 55.82 . 1 489 50 50 CYS CB C 47.18 . 1 490 50 50 CYS N N 118.165 . 1 491 51 51 LEU H H 8.839 . 1 492 51 51 LEU HA H 5.066 . 1 493 51 51 LEU HB2 H 1.326 . 1 494 51 51 LEU HG H 1.667 . 1 495 51 51 LEU HD1 H 0.732 . 1 496 51 51 LEU HD2 H 1.11 . 1 497 51 51 LEU C C 176.151 . 1 498 51 51 LEU CA C 52.805 . 1 499 51 51 LEU CB C 44.18 . 1 500 51 51 LEU CG C 27.484 . 1 501 51 51 LEU CD1 C 25.643 . 1 502 51 51 LEU CD2 C 23.128 . 1 503 51 51 LEU N N 121.457 . 1 504 52 52 ASP H H 8.254 . 1 505 52 52 ASP HA H 4.538 . 1 506 52 52 ASP HB2 H 2.855 . 1 507 52 52 ASP HB3 H 2.363 . 1 508 52 52 ASP CA C 51.59 . 1 509 52 52 ASP CB C 42.278 . 1 510 52 52 ASP N N 122.389 . 1 511 53 53 PRO HA H 4.04 . 1 512 53 53 PRO HB2 H 2.097 . 1 513 53 53 PRO HG2 H 1.959 . 1 514 53 53 PRO HG3 H 1.925 . 1 515 53 53 PRO HD2 H 3.95 . 1 516 53 53 PRO HD3 H 4.305 . 1 517 53 53 PRO C C 177.313 . 1 518 53 53 PRO CA C 63.79 . 1 519 53 53 PRO CB C 32.32 . 1 520 53 53 PRO CG C 26.95 . 1 521 53 53 PRO CD C 51.214 . 1 522 54 54 LYS H H 8.183 . 1 523 54 54 LYS HA H 4.069 . 1 524 54 54 LYS HB2 H 1.921 . 1 525 54 54 LYS HB3 H 1.829 . 1 526 54 54 LYS C C 177.775 . 1 527 54 54 LYS CA C 56.93 . 1 528 54 54 LYS CB C 32.246 . 1 529 54 54 LYS CG C 25.07 . 1 530 54 54 LYS CD C 28.6 . 1 531 54 54 LYS N N 115.716 . 1 532 55 55 GLU H H 7.252 . 1 533 55 55 GLU HA H 4.252 . 1 534 55 55 GLU HB2 H 2.052 . 1 535 55 55 GLU HB3 H 1.712 . 1 536 55 55 GLU HG2 H 2.224 . 1 537 55 55 GLU HG3 H 2.532 . 1 538 55 55 GLU CA C 55.627 . 1 539 55 55 GLU CB C 30.712 . 1 540 55 55 GLU CG C 36.49 . 1 541 55 55 GLU N N 118.506 . 1 542 56 56 ASN HA H 4.272 . 1 543 56 56 ASN HB2 H 2.91 . 1 544 56 56 ASN HB3 H 2.994 . 1 545 56 56 ASN CB C 38.614 . 1 546 57 57 TRP H H 9.018 . 1 547 57 57 TRP HA H 4.296 . 1 548 57 57 TRP HB2 H 3.545 . 1 549 57 57 TRP HB3 H 3.247 . 1 550 57 57 TRP HD1 H 8.843 . 1 551 57 57 TRP HE1 H 9.969 . 1 552 57 57 TRP HE3 H 7.713 . 1 553 57 57 TRP HZ3 H 7.302 . 1 554 57 57 TRP C C 177.924 . 1 555 57 57 TRP CA C 59.86 . 1 556 57 57 TRP CB C 26.541 . 1 557 57 57 TRP N N 117.463 . 1 558 57 57 TRP NE1 N 129.159 . 1 559 58 58 VAL H H 5.861 . 1 560 58 58 VAL HA H 2.657 . 1 561 58 58 VAL HB H 1.881 . 1 562 58 58 VAL HG1 H 0.445 . 1 563 58 58 VAL HG2 H 0.337 . 1 564 58 58 VAL C C 177.358 . 1 565 58 58 VAL CA C 65.52 . 1 566 58 58 VAL CB C 31.17 . 1 567 58 58 VAL CG1 C 21.554 . 1 568 58 58 VAL CG2 C 22.129 . 1 569 58 58 VAL N N 123.318 . 1 570 59 59 GLN H H 7.424 . 1 571 59 59 GLN HA H 3.769 . 1 572 59 59 GLN HB2 H 2.053 . 1 573 59 59 GLN HB3 H 2.134 . 1 574 59 59 GLN HG2 H 2.424 . 1 575 59 59 GLN HG3 H 2.376 . 1 576 59 59 GLN HE21 H 7.437 . 1 577 59 59 GLN HE22 H 6.624 . 1 578 59 59 GLN C C 178.838 . 1 579 59 59 GLN CA C 59.104 . 1 580 59 59 GLN CB C 27.326 . 1 581 59 59 GLN CG C 33.43 . 1 582 59 59 GLN N N 118.989 . 1 583 59 59 GLN NE2 N 110.432 . 1 584 60 60 ARG H H 7.738 . 1 585 60 60 ARG HA H 4.221 . 1 586 60 60 ARG HB2 H 1.954 . 1 587 60 60 ARG HB3 H 2.035 . 1 588 60 60 ARG HG2 H 1.767 . 1 589 60 60 ARG HG3 H 1.863 . 1 590 60 60 ARG HD2 H 3.22 . 1 591 60 60 ARG C C 179.123 . 1 592 60 60 ARG CA C 58.4 . 1 593 60 60 ARG CB C 30.96 . 1 594 60 60 ARG CG C 26.751 . 1 595 60 60 ARG CD C 43.55 . 1 596 60 60 ARG N N 115.483 . 1 597 61 61 VAL H H 7.55 . 1 598 61 61 VAL HA H 3.904 . 1 599 61 61 VAL HB H 2.275 . 1 600 61 61 VAL HG1 H 1.189 . 1 601 61 61 VAL C C 177.923 . 1 602 61 61 VAL CA C 66.21 . 1 603 61 61 VAL CB C 31.698 . 1 604 61 61 VAL CG1 C 23.309 . 1 605 61 61 VAL CG2 C 21.63 . 1 606 61 61 VAL N N 120.112 . 1 607 62 62 VAL H H 8.22 . 1 608 62 62 VAL HA H 3.579 . 1 609 62 62 VAL HB H 2.156 . 1 610 62 62 VAL HG1 H 0.93 . 1 611 62 62 VAL HG2 H 0.9 . 1 612 62 62 VAL C C 177.947 . 1 613 62 62 VAL CA C 66.59 . 1 614 62 62 VAL CB C 31.54 . 1 615 62 62 VAL CG1 C 23.093 . 1 616 62 62 VAL CG2 C 21.785 . 1 617 62 62 VAL N N 119.317 . 1 618 63 63 GLU H H 7.449 . 1 619 63 63 GLU HA H 4.066 . 1 620 63 63 GLU HB2 H 2.201 . 1 621 63 63 GLU HB3 H 2.097 . 1 622 63 63 GLU HG2 H 2.407 . 1 623 63 63 GLU HG3 H 2.448 . 1 624 63 63 GLU C C 177.926 . 1 625 63 63 GLU CA C 58.66 . 1 626 63 63 GLU CB C 29.853 . 1 627 63 63 GLU CG C 36.32 . 1 628 63 63 GLU N N 115.86 . 1 629 64 64 LYS H H 7.487 . 1 630 64 64 LYS HA H 4.243 . 1 631 64 64 LYS HB2 H 1.889 . 1 632 64 64 LYS HB3 H 1.795 . 1 633 64 64 LYS HG2 H 1.482 . 1 634 64 64 LYS HD2 H 1.617 . 1 635 64 64 LYS HE2 H 3.223 . 1 636 64 64 LYS C C 176.931 . 1 637 64 64 LYS CA C 56.774 . 1 638 64 64 LYS CB C 32.3 . 1 639 64 64 LYS CG C 27.77 . 1 640 64 64 LYS N N 116.242 . 1 641 65 65 PHE H H 7.984 . 1 642 65 65 PHE HA H 4.492 . 1 643 65 65 PHE HB2 H 3.357 . 1 644 65 65 PHE HB3 H 2.887 . 1 645 65 65 PHE HD1 H 7.475 . 1 646 65 65 PHE HE1 H 7.275 . 1 647 65 65 PHE CA C 59.25 . 1 648 65 65 PHE CB C 41.181 . 1 649 65 65 PHE N N 118.569 . 1 stop_ save_