data_25693 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a disulfide stabilized XCL1 dimer ; _BMRB_accession_number 25693 _BMRB_flat_file_name bmr25693.str _Entry_type original _Submission_date 2015-07-07 _Accession_date 2015-07-07 _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 Tyler Robert C. . 2 Tuinstra Robbyn L. . 3 Peterson Francis F. . 4 Volkman Brian F. . 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" 257 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-12 update BMRB 'update entry citation' 2015-10-05 original author 'original release' stop_ _Original_release_date 2015-10-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering Metamorphic Chemokine Lymphotactin/XCL1 into the GAG-Binding, HIV-Inhibitory Dimer Conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26302421 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fox Jamie C. . 2 Tyler Robert C. . 3 Guzzo Christina . . 4 Tuinstra Robbyn L. . 5 Peterson Francis C. . 6 Lusso Paolo . . 7 Volkman Brian F. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 10 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2580 _Page_last 2588 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name xcL1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $XCL1 entity_2 $XCL1 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_XCL1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XCL1 _Molecular_mass 10271.7 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; VGSEVSDKRTCVSLTTQRLP VSRIKTYTITEGSLRCVIFI TKRGLKVCCDPQATWVRDVV RSMDRKSNTRNNMIQTKPTG TQQSTNTAVTLTG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 GLY 3 3 SER 4 4 GLU 5 5 VAL 6 6 SER 7 7 ASP 8 8 LYS 9 9 ARG 10 10 THR 11 11 CYS 12 12 VAL 13 13 SER 14 14 LEU 15 15 THR 16 16 THR 17 17 GLN 18 18 ARG 19 19 LEU 20 20 PRO 21 21 VAL 22 22 SER 23 23 ARG 24 24 ILE 25 25 LYS 26 26 THR 27 27 TYR 28 28 THR 29 29 ILE 30 30 THR 31 31 GLU 32 32 GLY 33 33 SER 34 34 LEU 35 35 ARG 36 36 CYS 37 37 VAL 38 38 ILE 39 39 PHE 40 40 ILE 41 41 THR 42 42 LYS 43 43 ARG 44 44 GLY 45 45 LEU 46 46 LYS 47 47 VAL 48 48 CYS 49 49 CYS 50 50 ASP 51 51 PRO 52 52 GLN 53 53 ALA 54 54 THR 55 55 TRP 56 56 VAL 57 57 ARG 58 58 ASP 59 59 VAL 60 60 VAL 61 61 ARG 62 62 SER 63 63 MET 64 64 ASP 65 65 ARG 66 66 LYS 67 67 SER 68 68 ASN 69 69 THR 70 70 ARG 71 71 ASN 72 72 ASN 73 73 MET 74 74 ILE 75 75 GLN 76 76 THR 77 77 LYS 78 78 PRO 79 79 THR 80 80 GLY 81 81 THR 82 82 GLN 83 83 GLN 84 84 SER 85 85 THR 86 86 ASN 87 87 THR 88 88 ALA 89 89 VAL 90 90 THR 91 91 LEU 92 92 THR 93 93 GLY 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 $XCL1 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 $XCL1 'recombinant technology' . Escherichia coli . pQE30 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 $XCL1 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version . loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' 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 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_F1-13C/F3-13C_edited_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C/F3-13C edited NOESY' _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' 0.02 . M pH 6.0 . pH pressure 1 . atm temperature 313 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' 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 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 VAL HA H 5.000 0.02 1 2 2 2 GLY C C 176.333 0.1 1 3 2 2 GLY CA C 52.881 0.1 1 4 3 3 SER H H 8.031 0.02 1 5 3 3 SER C C 171.619 0.1 1 6 3 3 SER CA C 62.684 0.1 1 7 3 3 SER CB C 62.684 0.1 1 8 3 3 SER N N 119.606 0.1 1 9 4 4 GLU H H 7.979 0.02 1 10 4 4 GLU C C 178.452 0.1 1 11 4 4 GLU CA C 57.387 0.1 1 12 4 4 GLU CB C 30.575 0.1 1 13 4 4 GLU CG C 36.691 0.1 1 14 4 4 GLU N N 122.937 0.1 1 15 5 5 VAL H H 8.185 0.02 1 16 5 5 VAL HA H 4.269 0.02 1 17 5 5 VAL HB H 2.209 0.02 1 18 5 5 VAL HG1 H 1.020 0.02 1 19 5 5 VAL CA C 62.840 0.1 1 20 5 5 VAL CB C 33.194 0.1 1 21 5 5 VAL CG1 C 21.376 0.1 1 22 5 5 VAL CG2 C 33.118 0.1 1 23 5 5 VAL N N 120.522 0.1 1 24 6 6 SER H H 8.340 0.02 1 25 6 6 SER HA H 4.560 0.02 1 26 6 6 SER HB2 H 3.959 0.02 1 27 6 6 SER HB3 H 3.959 0.02 1 28 6 6 SER CA C 58.826 0.1 1 29 6 6 SER CB C 64.865 0.1 1 30 6 6 SER N N 119.109 0.1 1 31 7 7 ASP H H 8.347 0.02 1 32 7 7 ASP HA H 4.706 0.02 1 33 7 7 ASP HB2 H 2.756 0.02 1 34 7 7 ASP HB3 H 2.756 0.02 1 35 7 7 ASP C C 177.572 0.1 1 36 7 7 ASP CA C 54.936 0.1 1 37 7 7 ASP CB C 41.984 0.1 1 38 7 7 ASP N N 122.786 0.1 1 39 8 8 LYS H H 8.060 0.02 1 40 8 8 LYS HA H 4.407 0.02 1 41 8 8 LYS HB2 H 1.982 0.02 2 42 8 8 LYS HB3 H 1.877 0.02 2 43 8 8 LYS HE2 H 3.303 0.02 1 44 8 8 LYS HE3 H 3.303 0.02 1 45 8 8 LYS C C 178.323 0.1 1 46 8 8 LYS CA C 56.844 0.1 1 47 8 8 LYS CB C 31.076 0.1 1 48 8 8 LYS CD C 26.609 0.1 1 49 8 8 LYS CE C 43.583 0.1 1 50 8 8 LYS N N 119.939 0.1 1 51 9 9 ARG H H 8.352 0.02 1 52 9 9 ARG HA H 4.469 0.02 1 53 9 9 ARG HB2 H 1.935 0.02 1 54 9 9 ARG HB3 H 1.935 0.02 1 55 9 9 ARG HD2 H 3.292 0.02 1 56 9 9 ARG HD3 H 3.292 0.02 1 57 9 9 ARG C C 178.148 0.1 1 58 9 9 ARG CA C 56.779 0.1 1 59 9 9 ARG CB C 31.062 0.1 1 60 9 9 ARG CG C 25.031 0.1 1 61 9 9 ARG CD C 43.829 0.1 1 62 9 9 ARG N N 121.813 0.1 1 63 10 10 THR H H 8.263 0.02 1 64 10 10 THR HA H 4.487 0.02 1 65 10 10 THR HB H 4.141 0.02 1 66 10 10 THR HG2 H 2.150 0.02 1 67 10 10 THR CA C 59.286 0.1 1 68 10 10 THR CB C 64.412 0.1 1 69 10 10 THR CG2 C 21.150 0.1 1 70 10 10 THR N N 116.680 0.1 1 71 11 11 CYS H H 8.166 0.02 1 72 11 11 CYS HA H 6.292 0.02 1 73 11 11 CYS HB2 H 3.230 0.02 2 74 11 11 CYS HB3 H 2.847 0.02 2 75 11 11 CYS C C 169.873 0.1 1 76 11 11 CYS CA C 55.610 0.1 1 77 11 11 CYS CB C 44.241 0.1 1 78 11 11 CYS N N 124.443 0.1 1 79 12 12 VAL H H 9.190 0.02 1 80 12 12 VAL HA H 4.713 0.02 1 81 12 12 VAL HB H 2.157 0.02 1 82 12 12 VAL HG2 H 1.016 0.02 1 83 12 12 VAL CA C 60.970 0.1 1 84 12 12 VAL CB C 35.720 0.1 1 85 12 12 VAL CG2 C 21.159 0.1 1 86 12 12 VAL N N 118.379 0.1 1 87 13 13 SER H H 8.477 0.02 1 88 13 13 SER HA H 5.457 0.02 1 89 13 13 SER HB2 H 3.813 0.02 1 90 13 13 SER HB3 H 3.813 0.02 1 91 13 13 SER CA C 57.815 0.1 1 92 13 13 SER CB C 66.744 0.1 1 93 13 13 SER N N 118.231 0.1 1 94 14 14 LEU H H 9.031 0.02 1 95 14 14 LEU HA H 4.816 0.02 1 96 14 14 LEU HB2 H 1.810 0.02 2 97 14 14 LEU HB3 H 1.471 0.02 2 98 14 14 LEU HG H 1.623 0.02 1 99 14 14 LEU HD1 H 0.917 0.02 1 100 14 14 LEU C C 176.497 0.1 1 101 14 14 LEU CA C 55.068 0.1 1 102 14 14 LEU CB C 45.750 0.1 1 103 14 14 LEU CG C 28.278 0.1 1 104 14 14 LEU CD1 C 26.098 0.1 1 105 14 14 LEU CD2 C 26.098 0.1 1 106 14 14 LEU N N 125.590 0.1 1 107 15 15 THR H H 8.684 0.02 1 108 15 15 THR HA H 4.870 0.02 1 109 15 15 THR HB H 4.342 0.02 1 110 15 15 THR HG2 H 1.345 0.02 1 111 15 15 THR C C 171.445 0.1 1 112 15 15 THR CA C 62.607 0.1 1 113 15 15 THR CB C 70.127 0.1 1 114 15 15 THR CG2 C 22.014 0.1 1 115 15 15 THR N N 121.083 0.1 1 116 16 16 THR H H 8.114 0.02 1 117 16 16 THR HA H 4.724 0.02 1 118 16 16 THR HB H 4.471 0.02 1 119 16 16 THR HG2 H 1.161 0.02 1 120 16 16 THR CA C 61.091 0.1 1 121 16 16 THR CB C 71.260 0.1 1 122 16 16 THR N N 117.142 0.1 1 123 17 17 GLN H H 8.260 0.02 1 124 17 17 GLN HA H 4.497 0.02 1 125 17 17 GLN HB2 H 2.251 0.02 2 126 17 17 GLN HB3 H 2.040 0.02 2 127 17 17 GLN CA C 56.561 0.1 1 128 17 17 GLN CB C 29.844 0.1 1 129 17 17 GLN CG C 34.491 0.1 1 130 17 17 GLN N N 119.423 0.1 1 131 18 18 ARG H H 8.190 0.02 1 132 18 18 ARG HA H 4.507 0.02 1 133 18 18 ARG HB2 H 1.892 0.02 1 134 18 18 ARG HB3 H 1.892 0.02 1 135 18 18 ARG HD2 H 3.292 0.02 1 136 18 18 ARG HD3 H 3.292 0.02 1 137 18 18 ARG C C 177.434 0.1 1 138 18 18 ARG CA C 57.111 0.1 1 139 18 18 ARG CB C 30.895 0.1 1 140 18 18 ARG CG C 30.948 0.1 1 141 18 18 ARG CD C 44.094 0.1 1 142 18 18 ARG N N 119.630 0.1 1 143 19 19 LEU H H 8.674 0.02 1 144 19 19 LEU CA C 52.241 0.1 1 145 19 19 LEU CB C 43.403 0.1 1 146 19 19 LEU N N 125.797 0.1 1 147 20 20 PRO HA H 4.788 0.02 1 148 20 20 PRO HB2 H 2.379 0.02 2 149 20 20 PRO HB3 H 1.994 0.02 2 150 20 20 PRO HD2 H 3.855 0.02 2 151 20 20 PRO HD3 H 3.610 0.02 2 152 20 20 PRO C C 177.352 0.1 1 153 20 20 PRO CA C 63.146 0.1 1 154 20 20 PRO CB C 29.492 0.1 1 155 20 20 PRO CG C 28.100 0.1 1 156 20 20 PRO CD C 50.604 0.1 1 157 21 21 VAL H H 7.850 0.02 1 158 21 21 VAL HA H 4.138 0.02 1 159 21 21 VAL HB H 3.758 0.02 1 160 21 21 VAL HG1 H 0.784 0.02 1 161 21 21 VAL CA C 61.308 0.1 1 162 21 21 VAL CB C 34.628 0.1 1 163 21 21 VAL CG1 C 20.189 0.1 1 164 21 21 VAL N N 119.308 0.1 1 165 22 22 SER H H 8.671 0.02 1 166 22 22 SER HA H 4.589 0.02 1 167 22 22 SER HB2 H 4.004 0.02 1 168 22 22 SER HB3 H 4.004 0.02 1 169 22 22 SER C C 170.922 0.1 1 170 22 22 SER CA C 59.316 0.1 1 171 22 22 SER CB C 64.576 0.1 1 172 22 22 SER N N 121.709 0.1 1 173 23 23 ARG H H 7.828 0.02 1 174 23 23 ARG HA H 4.579 0.02 1 175 23 23 ARG HB2 H 2.025 0.02 2 176 23 23 ARG HB3 H 1.882 0.02 2 177 23 23 ARG HG2 H 1.675 0.02 1 178 23 23 ARG HG3 H 1.675 0.02 1 179 23 23 ARG HD2 H 3.292 0.02 1 180 23 23 ARG HD3 H 3.292 0.02 1 181 23 23 ARG C C 171.215 0.1 1 182 23 23 ARG CA C 55.396 0.1 1 183 23 23 ARG CB C 32.391 0.1 1 184 23 23 ARG CG C 32.265 0.1 1 185 23 23 ARG CD C 43.966 0.1 1 186 23 23 ARG N N 120.473 0.1 1 187 24 24 ILE H H 8.085 0.02 1 188 24 24 ILE HA H 4.435 0.02 1 189 24 24 ILE HB H 1.883 0.02 1 190 24 24 ILE HG12 H 1.741 0.02 2 191 24 24 ILE HG13 H 1.179 0.02 2 192 24 24 ILE HG2 H 1.015 0.02 1 193 24 24 ILE HD1 H 0.967 0.02 1 194 24 24 ILE C C 176.100 0.1 1 195 24 24 ILE CA C 62.503 0.1 1 196 24 24 ILE CB C 39.509 0.1 1 197 24 24 ILE CG1 C 28.602 0.1 1 198 24 24 ILE CG2 C 17.277 0.1 1 199 24 24 ILE CD1 C 13.874 0.1 1 200 24 24 ILE N N 120.563 0.1 1 201 25 25 LYS H H 8.526 0.02 1 202 25 25 LYS HA H 4.771 0.02 1 203 25 25 LYS HB2 H 1.794 0.02 1 204 25 25 LYS HB3 H 1.794 0.02 1 205 25 25 LYS HG2 H 1.473 0.02 1 206 25 25 LYS HG3 H 1.473 0.02 1 207 25 25 LYS HD2 H 1.760 0.02 1 208 25 25 LYS HD3 H 1.760 0.02 1 209 25 25 LYS HE2 H 3.005 0.02 1 210 25 25 LYS HE3 H 3.005 0.02 1 211 25 25 LYS C C 173.336 0.1 1 212 25 25 LYS CA C 55.120 0.1 1 213 25 25 LYS CB C 35.825 0.1 1 214 25 25 LYS CG C 25.042 0.1 1 215 25 25 LYS CD C 29.518 0.1 1 216 25 25 LYS CE C 42.374 0.1 1 217 25 25 LYS N N 127.474 0.1 1 218 26 26 THR H H 7.998 0.02 1 219 26 26 THR HA H 5.512 0.02 1 220 26 26 THR HB H 3.779 0.02 1 221 26 26 THR HG2 H 0.931 0.02 1 222 26 26 THR C C 169.422 0.1 1 223 26 26 THR CA C 60.264 0.1 1 224 26 26 THR CB C 72.098 0.1 1 225 26 26 THR CG2 C 22.397 0.1 1 226 26 26 THR N N 114.644 0.1 1 227 27 27 TYR H H 8.848 0.02 1 228 27 27 TYR HA H 4.877 0.02 1 229 27 27 TYR HB2 H 2.615 0.02 2 230 27 27 TYR HB3 H 2.968 0.02 2 231 27 27 TYR HD1 H 6.986 0.02 1 232 27 27 TYR HD2 H 6.986 0.02 1 233 27 27 TYR HE1 H 6.746 0.02 1 234 27 27 TYR HE2 H 6.746 0.02 1 235 27 27 TYR CA C 57.331 0.1 1 236 27 27 TYR CB C 42.601 0.1 1 237 27 27 TYR CD1 C 133.083 0.1 1 238 27 27 TYR CE1 C 118.329 0.1 1 239 27 27 TYR N N 122.745 0.1 1 240 28 28 THR H H 8.532 0.02 1 241 28 28 THR HA H 5.005 0.02 1 242 28 28 THR HB H 4.000 0.02 1 243 28 28 THR HG2 H 1.112 0.02 1 244 28 28 THR C C 169.027 0.1 1 245 28 28 THR CA C 61.921 0.1 1 246 28 28 THR CB C 70.988 0.1 1 247 28 28 THR CG2 C 21.483 0.1 1 248 28 28 THR N N 117.167 0.1 1 249 29 29 ILE H H 8.782 0.02 1 250 29 29 ILE HA H 4.352 0.02 1 251 29 29 ILE HB H 1.380 0.02 1 252 29 29 ILE HG12 H 0.710 0.02 2 253 29 29 ILE HG13 H 1.188 0.02 2 254 29 29 ILE HG2 H 0.551 0.02 1 255 29 29 ILE HD1 H 0.448 0.02 1 256 29 29 ILE C C 171.747 0.1 1 257 29 29 ILE CA C 60.205 0.1 1 258 29 29 ILE CB C 42.025 0.1 1 259 29 29 ILE CG1 C 27.307 0.1 1 260 29 29 ILE CG2 C 17.600 0.1 1 261 29 29 ILE CD1 C 13.753 0.1 1 262 29 29 ILE N N 124.474 0.1 1 263 30 30 THR H H 8.475 0.02 1 264 30 30 THR HA H 5.143 0.02 1 265 30 30 THR HB H 4.120 0.02 1 266 30 30 THR HG2 H 1.181 0.02 1 267 30 30 THR C C 170.054 0.1 1 268 30 30 THR CA C 60.664 0.1 1 269 30 30 THR CB C 71.397 0.1 1 270 30 30 THR CG2 C 21.807 0.1 1 271 30 30 THR N N 120.157 0.1 1 272 31 31 GLU H H 8.589 0.02 1 273 31 31 GLU HA H 4.651 0.02 1 274 31 31 GLU HB2 H 1.984 0.02 1 275 31 31 GLU HB3 H 1.984 0.02 1 276 31 31 GLU HG2 H 2.167 0.02 2 277 31 31 GLU HG3 H 2.265 0.02 2 278 31 31 GLU C C 176.004 0.1 1 279 31 31 GLU CA C 55.212 0.1 1 280 31 31 GLU CB C 31.637 0.1 1 281 31 31 GLU CG C 36.113 0.1 1 282 31 31 GLU N N 126.425 0.1 1 283 32 32 GLY H H 8.996 0.02 1 284 32 32 GLY HA2 H 3.743 0.02 2 285 32 32 GLY HA3 H 4.099 0.02 2 286 32 32 GLY CA C 47.692 0.1 1 287 32 32 GLY N N 116.534 0.1 1 288 33 33 SER HA H 4.452 0.02 1 289 33 33 SER C C 173.267 0.1 1 290 33 33 SER CA C 59.715 0.1 1 291 33 33 SER CB C 59.715 0.1 1 292 34 34 LEU H H 8.425 0.02 1 293 34 34 LEU HA H 4.661 0.02 1 294 34 34 LEU HB2 H 2.184 0.02 2 295 34 34 LEU HB3 H 1.513 0.02 2 296 34 34 LEU HG H 0.794 0.02 1 297 34 34 LEU HD1 H 0.962 0.02 2 298 34 34 LEU HD2 H 0.923 0.02 2 299 34 34 LEU C C 173.314 0.1 1 300 34 34 LEU CA C 55.304 0.1 1 301 34 34 LEU CB C 44.132 0.1 1 302 34 34 LEU CG C 25.690 0.1 1 303 34 34 LEU CD1 C 25.031 0.1 1 304 34 34 LEU CD2 C 26.660 0.1 1 305 34 34 LEU N N 116.305 0.1 1 306 35 35 ARG H H 8.560 0.02 1 307 35 35 ARG HA H 5.191 0.02 1 308 35 35 ARG HB2 H 1.726 0.02 2 309 35 35 ARG HB3 H 1.876 0.02 2 310 35 35 ARG HG2 H 1.445 0.02 2 311 35 35 ARG HG3 H 1.585 0.02 2 312 35 35 ARG HD2 H 3.138 0.02 1 313 35 35 ARG HD3 H 3.138 0.02 1 314 35 35 ARG C C 175.720 0.1 1 315 35 35 ARG CA C 55.304 0.1 1 316 35 35 ARG CB C 32.808 0.1 1 317 35 35 ARG CG C 27.631 0.1 1 318 35 35 ARG CD C 44.094 0.1 1 319 35 35 ARG N N 127.474 0.1 1 320 36 36 CYS H H 9.179 0.02 1 321 36 36 CYS HA H 5.849 0.02 1 322 36 36 CYS HB2 H 2.845 0.02 2 323 36 36 CYS HB3 H 2.736 0.02 2 324 36 36 CYS CA C 55.839 0.1 1 325 36 36 CYS CB C 50.065 0.1 1 326 36 36 CYS N N 122.335 0.1 1 327 37 37 VAL H H 9.308 0.02 1 328 37 37 VAL HA H 4.753 0.02 1 329 37 37 VAL HB H 1.701 0.02 1 330 37 37 VAL HG1 H 0.733 0.02 2 331 37 37 VAL HG2 H 0.416 0.02 2 332 37 37 VAL CA C 61.106 0.1 1 333 37 37 VAL CB C 35.159 0.1 1 334 37 37 VAL CG1 C 21.483 0.1 1 335 37 37 VAL CG2 C 21.514 0.1 1 336 37 37 VAL N N 122.327 0.1 1 337 38 38 ILE H H 9.014 0.02 1 338 38 38 ILE HA H 4.848 0.02 1 339 38 38 ILE HB H 1.851 0.02 1 340 38 38 ILE HG12 H 1.082 0.02 2 341 38 38 ILE HG13 H 1.498 0.02 2 342 38 38 ILE HG2 H 0.873 0.02 1 343 38 38 ILE HD1 H 0.712 0.02 1 344 38 38 ILE CA C 60.480 0.1 1 345 38 38 ILE CB C 40.891 0.1 1 346 38 38 ILE CG1 C 29.397 0.1 1 347 38 38 ILE CG2 C 18.725 0.1 1 348 38 38 ILE CD1 C 15.208 0.1 1 349 38 38 ILE N N 126.295 0.1 1 350 39 39 PHE H H 9.700 0.02 1 351 39 39 PHE HA H 5.307 0.02 1 352 39 39 PHE HB2 H 3.169 0.02 2 353 39 39 PHE HB3 H 2.893 0.02 2 354 39 39 PHE HD1 H 7.194 0.02 1 355 39 39 PHE HD2 H 7.194 0.02 1 356 39 39 PHE HE1 H 7.249 0.02 1 357 39 39 PHE HE2 H 7.249 0.02 1 358 39 39 PHE C C 174.855 0.1 1 359 39 39 PHE CA C 56.498 0.1 1 360 39 39 PHE CB C 41.507 0.1 1 361 39 39 PHE CD1 C 133.083 0.1 1 362 39 39 PHE CE1 C 131.789 0.1 1 363 39 39 PHE N N 124.882 0.1 1 364 40 40 ILE H H 9.313 0.02 1 365 40 40 ILE HA H 4.722 0.02 1 366 40 40 ILE HB H 2.045 0.02 1 367 40 40 ILE HG12 H 1.685 0.02 2 368 40 40 ILE HG13 H 1.182 0.02 2 369 40 40 ILE HG2 H 0.990 0.02 1 370 40 40 ILE HD1 H 0.892 0.02 1 371 40 40 ILE C C 173.603 0.1 1 372 40 40 ILE CA C 61.736 0.1 1 373 40 40 ILE CB C 38.911 0.1 1 374 40 40 ILE CG1 C 28.184 0.1 1 375 40 40 ILE CG2 C 18.894 0.1 1 376 40 40 ILE CD1 C 14.041 0.1 1 377 40 40 ILE N N 124.722 0.1 1 378 41 41 THR H H 8.593 0.02 1 379 41 41 THR HA H 4.988 0.02 1 380 41 41 THR HB H 4.661 0.02 1 381 41 41 THR HG2 H 1.261 0.02 1 382 41 41 THR C C 171.363 0.1 1 383 41 41 THR CA C 59.776 0.1 1 384 41 41 THR CB C 72.930 0.1 1 385 41 41 THR CG2 C 21.514 0.1 1 386 41 41 THR N N 116.571 0.1 1 387 42 42 LYS H H 8.597 0.02 1 388 42 42 LYS HA H 4.407 0.02 1 389 42 42 LYS HB2 H 2.044 0.02 1 390 42 42 LYS HB3 H 2.044 0.02 1 391 42 42 LYS HG2 H 1.606 0.02 2 392 42 42 LYS HG3 H 1.677 0.02 2 393 42 42 LYS HD2 H 1.829 0.02 1 394 42 42 LYS HD3 H 1.829 0.02 1 395 42 42 LYS HE2 H 3.112 0.02 1 396 42 42 LYS HE3 H 3.112 0.02 1 397 42 42 LYS CA C 59.500 0.1 1 398 42 42 LYS CB C 33.333 0.1 1 399 42 42 LYS CG C 25.690 0.1 1 400 42 42 LYS CE C 42.495 0.1 1 401 42 42 LYS N N 116.228 0.1 1 402 43 43 ARG H H 7.753 0.02 1 403 43 43 ARG HA H 4.651 0.02 1 404 43 43 ARG HB2 H 1.643 0.02 2 405 43 43 ARG HB3 H 2.154 0.02 2 406 43 43 ARG HG2 H 1.640 0.02 2 407 43 43 ARG HG3 H 1.725 0.02 2 408 43 43 ARG HD2 H 3.279 0.02 1 409 43 43 ARG HD3 H 3.279 0.02 1 410 43 43 ARG C C 176.160 0.1 1 411 43 43 ARG CA C 55.212 0.1 1 412 43 43 ARG CB C 31.550 0.1 1 413 43 43 ARG CG C 27.954 0.1 1 414 43 43 ARG CD C 43.586 0.1 1 415 43 43 ARG N N 113.916 0.1 1 416 44 44 GLY H H 7.498 0.02 1 417 44 44 GLY HA2 H 3.976 0.02 2 418 44 44 GLY HA3 H 5.016 0.02 2 419 44 44 GLY C C 163.798 0.1 1 420 44 44 GLY CA C 46.122 0.1 1 421 44 44 GLY N N 107.712 0.1 1 422 45 45 LEU H H 8.374 0.02 1 423 45 45 LEU HA H 5.531 0.02 1 424 45 45 LEU HB2 H 1.621 0.02 1 425 45 45 LEU HB3 H 1.621 0.02 1 426 45 45 LEU HG H 1.726 0.02 1 427 45 45 LEU HD1 H 0.897 0.02 1 428 45 45 LEU C C 175.801 0.1 1 429 45 45 LEU CA C 54.201 0.1 1 430 45 45 LEU CB C 47.446 0.1 1 431 45 45 LEU CG C 28.602 0.1 1 432 45 45 LEU CD1 C 26.365 0.1 1 433 45 45 LEU N N 120.948 0.1 1 434 46 46 LYS H H 9.115 0.02 1 435 46 46 LYS HA H 5.333 0.02 1 436 46 46 LYS HB2 H 1.899 0.02 1 437 46 46 LYS HB3 H 1.899 0.02 1 438 46 46 LYS HG2 H 1.502 0.02 1 439 46 46 LYS HG3 H 1.502 0.02 1 440 46 46 LYS HD2 H 1.556 0.02 1 441 46 46 LYS HD3 H 1.556 0.02 1 442 46 46 LYS HE2 H 2.738 0.02 1 443 46 46 LYS HE3 H 2.738 0.02 1 444 46 46 LYS C C 171.169 0.1 1 445 46 46 LYS CA C 55.855 0.1 1 446 46 46 LYS CB C 36.746 0.1 1 447 46 46 LYS CG C 25.690 0.1 1 448 46 46 LYS CD C 30.367 0.1 1 449 46 46 LYS CE C 42.252 0.1 1 450 46 46 LYS N N 124.968 0.1 1 451 47 47 VAL H H 9.221 0.02 1 452 47 47 VAL HA H 5.253 0.02 1 453 47 47 VAL HB H 2.073 0.02 1 454 47 47 VAL HG1 H 0.938 0.02 1 455 47 47 VAL C C 173.892 0.1 1 456 47 47 VAL CA C 60.940 0.1 1 457 47 47 VAL CB C 34.851 0.1 1 458 47 47 VAL CG1 C 21.483 0.1 1 459 47 47 VAL CG2 C 21.636 0.1 1 460 47 47 VAL N N 126.006 0.1 1 461 48 48 CYS H H 9.201 0.02 1 462 48 48 CYS HA H 6.040 0.02 1 463 48 48 CYS HB2 H 3.025 0.02 2 464 48 48 CYS HB3 H 3.137 0.02 2 465 48 48 CYS C C 172.554 0.1 1 466 48 48 CYS CA C 55.181 0.1 1 467 48 48 CYS CB C 48.662 0.1 1 468 48 48 CYS N N 123.279 0.1 1 469 49 49 CYS H H 9.117 0.02 1 470 49 49 CYS HA H 5.679 0.02 1 471 49 49 CYS HB2 H 2.872 0.02 2 472 49 49 CYS HB3 H 3.021 0.02 2 473 49 49 CYS CA C 56.214 0.1 1 474 49 49 CYS CB C 48.015 0.1 1 475 49 49 CYS N N 119.872 0.1 1 476 50 50 ASP H H 8.837 0.02 1 477 50 50 ASP HA H 5.162 0.02 1 478 50 50 ASP HB2 H 2.764 0.02 2 479 50 50 ASP HB3 H 2.954 0.02 2 480 50 50 ASP CA C 52.869 0.1 1 481 50 50 ASP CB C 42.838 0.1 1 482 50 50 ASP N N 123.093 0.1 1 483 51 51 PRO HA H 4.725 0.02 1 484 51 51 PRO HB2 H 2.320 0.02 2 485 51 51 PRO HB3 H 2.127 0.02 2 486 51 51 PRO HG2 H 2.126 0.02 2 487 51 51 PRO HG3 H 2.074 0.02 2 488 51 51 PRO HD2 H 3.938 0.02 2 489 51 51 PRO HD3 H 3.856 0.02 2 490 51 51 PRO C C 178.489 0.1 1 491 51 51 PRO CA C 63.575 0.1 1 492 51 51 PRO CB C 32.550 0.1 1 493 51 51 PRO CG C 27.631 0.1 1 494 51 51 PRO CD C 50.927 0.1 1 495 52 52 GLN H H 8.504 0.02 1 496 52 52 GLN HA H 4.368 0.02 1 497 52 52 GLN HB2 H 2.183 0.02 2 498 52 52 GLN HB3 H 1.993 0.02 2 499 52 52 GLN HG2 H 2.355 0.02 1 500 52 52 GLN HG3 H 2.355 0.02 1 501 52 52 GLN C C 175.779 0.1 1 502 52 52 GLN CA C 56.155 0.1 1 503 52 52 GLN CB C 30.069 0.1 1 504 52 52 GLN CG C 34.649 0.1 1 505 52 52 GLN N N 120.594 0.1 1 506 53 53 ALA H H 8.290 0.02 1 507 53 53 ALA HA H 4.342 0.02 1 508 53 53 ALA HB H 1.376 0.02 1 509 53 53 ALA CA C 53.214 0.1 1 510 53 53 ALA CB C 19.978 0.1 1 511 53 53 ALA N N 124.936 0.1 1 512 54 54 THR H H 8.011 0.02 1 513 54 54 THR HA H 4.318 0.02 1 514 54 54 THR HB H 4.279 0.02 1 515 54 54 THR HG2 H 1.225 0.02 1 516 54 54 THR CA C 62.594 0.1 1 517 54 54 THR CB C 70.341 0.1 1 518 54 54 THR CG2 C 21.878 0.1 1 519 54 54 THR N N 112.200 0.1 1 520 55 55 TRP H H 7.979 0.02 1 521 55 55 TRP HA H 4.803 0.02 1 522 55 55 TRP HB2 H 3.355 0.02 1 523 55 55 TRP HB3 H 3.355 0.02 1 524 55 55 TRP HD1 H 7.314 0.02 1 525 55 55 TRP HE1 H 10.184 0.02 1 526 55 55 TRP HE3 H 7.654 0.02 1 527 55 55 TRP HZ2 H 7.528 0.02 1 528 55 55 TRP HZ3 H 7.188 0.02 1 529 55 55 TRP HH2 H 7.263 0.02 1 530 55 55 TRP C C 176.602 0.1 1 531 55 55 TRP CA C 57.651 0.1 1 532 55 55 TRP CB C 30.105 0.1 1 533 55 55 TRP CD1 C 127.388 0.1 1 534 55 55 TRP CE3 C 122.988 0.1 1 535 55 55 TRP CZ2 C 114.705 0.1 1 536 55 55 TRP CZ3 C 122.988 0.1 1 537 55 55 TRP CH2 C 124.800 0.1 1 538 55 55 TRP N N 122.937 0.1 1 539 55 55 TRP NE1 N 129.802 0.1 1 540 56 56 VAL H H 7.817 0.02 1 541 56 56 VAL HA H 4.031 0.02 1 542 56 56 VAL HB H 2.037 0.02 1 543 56 56 VAL HG1 H 0.904 0.02 1 544 56 56 VAL C C 175.779 0.1 1 545 56 56 VAL CA C 63.060 0.1 1 546 56 56 VAL CB C 33.012 0.1 1 547 56 56 VAL CG2 C 21.514 0.1 1 548 56 56 VAL N N 121.829 0.1 1 549 57 57 ARG H H 8.087 0.02 1 550 57 57 ARG HA H 4.305 0.02 1 551 57 57 ARG HB2 H 1.802 0.02 2 552 57 57 ARG HB3 H 1.886 0.02 2 553 57 57 ARG HG2 H 1.658 0.02 1 554 57 57 ARG HG3 H 1.658 0.02 1 555 57 57 ARG HD2 H 3.249 0.02 1 556 57 57 ARG HD3 H 3.249 0.02 1 557 57 57 ARG C C 176.484 0.1 1 558 57 57 ARG CA C 56.741 0.1 1 559 57 57 ARG CB C 31.502 0.1 1 560 57 57 ARG CG C 26.984 0.1 1 561 57 57 ARG CD C 43.708 0.1 1 562 57 57 ARG N N 123.817 0.1 1 563 58 58 ASP H H 8.240 0.02 1 564 58 58 ASP HA H 4.717 0.02 1 565 58 58 ASP HB2 H 2.794 0.02 1 566 58 58 ASP HB3 H 2.794 0.02 1 567 58 58 ASP C C 177.508 0.1 1 568 58 58 ASP CA C 54.966 0.1 1 569 58 58 ASP CB C 42.021 0.1 1 570 58 58 ASP N N 121.452 0.1 1 571 59 59 VAL H H 8.059 0.02 1 572 59 59 VAL HA H 4.167 0.02 1 573 59 59 VAL HB H 2.172 0.02 1 574 59 59 VAL HG1 H 0.981 0.02 1 575 59 59 VAL C C 177.636 0.1 1 576 59 59 VAL CA C 63.146 0.1 1 577 59 59 VAL CB C 33.377 0.1 1 578 59 59 VAL CG2 C 21.272 0.1 1 579 59 59 VAL N N 120.104 0.1 1 580 60 60 VAL H H 8.115 0.02 1 581 60 60 VAL HA H 4.143 0.02 1 582 60 60 VAL HB H 2.158 0.02 1 583 60 60 VAL HG1 H 1.020 0.02 1 584 60 60 VAL C C 177.956 0.1 1 585 60 60 VAL CA C 63.452 0.1 1 586 60 60 VAL CB C 33.012 0.1 1 587 60 60 VAL CG2 C 21.757 0.1 1 588 60 60 VAL N N 123.394 0.1 1 589 61 61 ARG H H 8.350 0.02 1 590 61 61 ARG HA H 4.633 0.02 1 591 61 61 ARG HB2 H 2.190 0.02 1 592 61 61 ARG HB3 H 2.190 0.02 1 593 61 61 ARG HD2 H 2.663 0.02 1 594 61 61 ARG HD3 H 2.663 0.02 1 595 61 61 ARG C C 177.786 0.1 1 596 61 61 ARG CA C 56.713 0.1 1 597 61 61 ARG CB C 31.306 0.1 1 598 61 61 ARG CG C 32.862 0.1 1 599 61 61 ARG CD C 40.775 0.1 1 600 61 61 ARG N N 124.402 0.1 1 601 62 62 SER H H 8.253 0.02 1 602 62 62 SER HA H 4.579 0.02 1 603 62 62 SER HB2 H 2.774 0.02 1 604 62 62 SER HB3 H 2.774 0.02 1 605 62 62 SER C C 177.687 0.1 1 606 62 62 SER CA C 56.270 0.1 1 607 62 62 SER CB C 70.537 0.1 1 608 62 62 SER N N 121.629 0.1 1 609 63 63 MET H H 8.245 0.02 1 610 63 63 MET HA H 4.706 0.02 1 611 63 63 MET HB2 H 1.663 0.02 2 612 63 63 MET HB3 H 2.162 0.02 2 613 63 63 MET HG2 H 3.279 0.02 1 614 63 63 MET HG3 H 3.279 0.02 1 615 63 63 MET C C 177.252 0.1 1 616 63 63 MET CA C 54.861 0.1 1 617 63 63 MET CB C 31.514 0.1 1 618 63 63 MET CG C 31.216 0.1 1 619 63 63 MET N N 121.452 0.1 1 620 64 64 ASP H H 8.251 0.02 1 621 64 64 ASP HB2 H 3.100 0.02 1 622 64 64 ASP HB3 H 3.100 0.02 1 623 64 64 ASP C C 177.786 0.1 1 624 64 64 ASP CA C 56.468 0.1 1 625 64 64 ASP CB C 33.377 0.1 1 626 64 64 ASP N N 120.811 0.1 1 627 65 65 ARG H H 8.145 0.02 1 628 65 65 ARG HA H 4.469 0.02 1 629 65 65 ARG HB2 H 1.953 0.02 1 630 65 65 ARG HB3 H 1.953 0.02 1 631 65 65 ARG HG2 H 1.533 0.02 1 632 65 65 ARG HG3 H 1.533 0.02 1 633 65 65 ARG HD2 H 3.100 0.02 1 634 65 65 ARG HD3 H 3.100 0.02 1 635 65 65 ARG C C 179.397 0.1 1 636 65 65 ARG CA C 57.080 0.1 1 637 65 65 ARG CB C 33.510 0.1 1 638 65 65 ARG CG C 25.205 0.1 1 639 65 65 ARG CD C 42.435 0.1 1 640 65 65 ARG N N 120.563 0.1 1 641 66 66 LYS H H 8.255 0.02 1 642 66 66 LYS HA H 4.695 0.02 1 643 66 66 LYS HB2 H 2.165 0.02 1 644 66 66 LYS HB3 H 2.165 0.02 1 645 66 66 LYS HG2 H 1.007 0.02 1 646 66 66 LYS HG3 H 1.007 0.02 1 647 66 66 LYS HD2 H 1.957 0.02 1 648 66 66 LYS HD3 H 1.957 0.02 1 649 66 66 LYS HE2 H 3.241 0.02 1 650 66 66 LYS HE3 H 3.241 0.02 1 651 66 66 LYS C C 177.420 0.1 1 652 66 66 LYS CA C 57.080 0.1 1 653 66 66 LYS CG C 21.503 0.1 1 654 66 66 LYS CD C 36.053 0.1 1 655 66 66 LYS CE C 44.349 0.1 1 656 66 66 LYS N N 116.259 0.1 1 stop_ save_