data_25694 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of constitutively monomeric CXCL12 in complex with the CXCR4 N-terminus ; _BMRB_accession_number 25694 _BMRB_flat_file_name bmr25694.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 Ziarek Joshua J. . 2 Peterson Francis C. . 3 Volkman Brian F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 661 "13C chemical shifts" 452 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-12 update BMRB 'update entry citation' 2016-04-25 original author 'original release' stop_ _Original_release_date 2016-04-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-Based Identification of Novel Ligands Targeting Multiple Sites within a Chemokine-G-Protein-Coupled-Receptor Interface ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27058821 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Emmanuel W. . 2 Nevins Amanda M. . 3 Qiao Zhen . . 4 Liu Yan . . 5 Getschman Anthony E. . 6 Vankayala Sai L. . 7 Kemp 'M. Trent' . . 8 Peterson Francis C. . 9 Li Rongshi . . 10 Volkman Brian F. . 11 Chen Yu . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 59 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4342 _Page_last 4351 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CXCL12-CXCR4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CXCL12 $entity_1 CXCR4 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8146.729 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GMKPVSLSYRCPCRFFESHV ARANVKHLKILNTPNCALQI VARLKNNNRQVCIDPKCKWC QEYLEKALNK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 MET 3 1 LYS 4 2 PRO 5 3 VAL 6 4 SER 7 5 LEU 8 6 SER 9 7 TYR 10 8 ARG 11 9 CYS 12 10 PRO 13 11 CYS 14 12 ARG 15 13 PHE 16 14 PHE 17 15 GLU 18 16 SER 19 17 HIS 20 18 VAL 21 19 ALA 22 20 ARG 23 21 ALA 24 22 ASN 25 23 VAL 26 24 LYS 27 25 HIS 28 26 LEU 29 27 LYS 30 28 ILE 31 29 LEU 32 30 ASN 33 31 THR 34 32 PRO 35 33 ASN 36 34 CYS 37 35 ALA 38 36 LEU 39 37 GLN 40 38 ILE 41 39 VAL 42 40 ALA 43 41 ARG 44 42 LEU 45 43 LYS 46 44 ASN 47 45 ASN 48 46 ASN 49 47 ARG 50 48 GLN 51 49 VAL 52 50 CYS 53 51 ILE 54 52 ASP 55 53 PRO 56 54 LYS 57 55 CYS 58 56 LYS 59 57 TRP 60 58 CYS 61 59 GLN 62 60 GLU 63 61 TYR 64 62 LEU 65 63 GLU 66 64 LYS 67 65 ALA 68 66 LEU 69 67 ASN 70 68 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 4518.798 _Mol_thiol_state 'not present' _Details . _Residue_count 40 _Mol_residue_sequence ; GSMEGISIYTSDNYTEEMGS GDYDSMKEPAFREENANFNK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 199 GLY 2 200 SER 3 201 MET 4 202 GLU 5 203 GLY 6 204 ILE 7 205 SER 8 206 ILE 9 207 TYR 10 208 THR 11 209 SER 12 210 ASP 13 211 ASN 14 212 TYR 15 213 THR 16 214 GLU 17 215 GLU 18 216 MET 19 217 GLY 20 218 SER 21 219 GLY 22 220 ASP 23 221 TYR 24 222 ASP 25 223 SER 26 224 MET 27 225 LYS 28 226 GLU 29 227 PRO 30 228 ALA 31 229 PHE 32 230 ARG 33 231 GLU 34 232 GLU 35 233 ASN 36 234 ALA 37 235 ASN 38 236 PHE 39 237 ASN 40 238 LYS 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 CXCL12 $entity_2 human 9606 Eukaryota Metazoa Homo sapiens CXCR4 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 . pQE30 $entity_2 '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 $entity_1 2 mM '[U-99% 13C; U-99% 15N]' MES 25 mM [U-2H] D2O 10 % '[U-99% 2H]' 'sodium azide' 0.02 % 'natural abundance' $entity_2 2 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1 mM '[U-99% 13C; U-99% 15N]' MES 25 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' D2O 10 % '[U-99% 2H]' $entity_1 2 mM 'natural abundance' H2O 90 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 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_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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'Equipped with a 1H/13C/15N TXI Cryoprobe.' 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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_F1-13C_filtered/F3-13C_edited_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C filtered/F3-13C edited NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_F1-13C_filtered/F3-13C_edited_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C filtered/F3-13C edited NOESY aliphatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CXCL12 _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 GLY HA2 H 3.857 0.000 2 2 -1 1 GLY HA3 H 3.764 0.000 2 3 -1 1 GLY CA C 44.132 0.000 1 4 0 2 MET HA H 4.501 0.008 1 5 0 2 MET HB2 H 2.020 0.000 2 6 0 2 MET HB3 H 2.076 0.000 2 7 0 2 MET HG2 H 2.594 0.000 1 8 0 2 MET HG3 H 2.594 0.000 1 9 0 2 MET HE H 2.119 0.000 1 10 0 2 MET C C 176.102 0.000 1 11 0 2 MET CA C 55.781 0.000 1 12 0 2 MET CB C 33.455 0.000 1 13 0 2 MET CG C 32.161 0.000 1 14 0 2 MET CE C 17.283 0.000 1 15 1 3 LYS H H 8.503 0.000 1 16 1 3 LYS HA H 4.638 0.000 1 17 1 3 LYS HB2 H 1.758 0.000 2 18 1 3 LYS HB3 H 1.834 0.000 2 19 1 3 LYS HG2 H 1.494 0.002 1 20 1 3 LYS HG3 H 1.494 0.002 1 21 1 3 LYS HD2 H 1.697 0.006 1 22 1 3 LYS HD3 H 1.697 0.006 1 23 1 3 LYS HE2 H 3.012 0.007 1 24 1 3 LYS HE3 H 3.012 0.007 1 25 1 3 LYS CA C 54.486 0.000 1 26 1 3 LYS CB C 32.808 0.000 1 27 1 3 LYS CG C 24.854 0.000 1 28 1 3 LYS CD C 28.872 0.000 1 29 1 3 LYS CE C 42.003 0.000 1 30 1 3 LYS N N 124.708 0.000 1 31 2 4 PRO HA H 4.484 0.000 1 32 2 4 PRO HB2 H 2.298 0.000 2 33 2 4 PRO HB3 H 1.898 0.000 2 34 2 4 PRO HG2 H 2.041 0.000 1 35 2 4 PRO HG3 H 2.041 0.000 1 36 2 4 PRO HD2 H 3.657 0.000 2 37 2 4 PRO HD3 H 3.870 0.000 2 38 2 4 PRO C C 177.031 0.000 1 39 2 4 PRO CA C 63.200 0.000 1 40 2 4 PRO CB C 32.161 0.000 1 41 2 4 PRO CG C 27.587 0.000 1 42 2 4 PRO CD C 50.905 0.000 1 43 3 5 VAL H H 8.290 0.000 1 44 3 5 VAL HA H 4.119 0.000 1 45 3 5 VAL HB H 2.084 0.000 1 46 3 5 VAL HG1 H 0.967 0.000 1 47 3 5 VAL HG2 H 0.967 0.000 1 48 3 5 VAL C C 176.393 0.000 1 49 3 5 VAL CA C 62.495 0.000 1 50 3 5 VAL CB C 33.100 0.000 1 51 3 5 VAL CG1 C 21.150 0.000 1 52 3 5 VAL N N 120.641 0.000 1 53 4 6 SER H H 8.349 0.000 1 54 4 6 SER HA H 4.470 0.000 1 55 4 6 SER HB2 H 3.857 0.000 1 56 4 6 SER HB3 H 3.857 0.000 1 57 4 6 SER C C 174.617 0.000 1 58 4 6 SER CA C 58.369 0.000 1 59 4 6 SER CB C 64.187 0.000 1 60 4 6 SER N N 119.097 0.000 1 61 5 7 LEU H H 8.339 0.000 1 62 5 7 LEU HA H 4.380 0.000 1 63 5 7 LEU HB2 H 1.521 0.010 1 64 5 7 LEU HB3 H 1.521 0.010 1 65 5 7 LEU HG H 1.639 0.011 1 66 5 7 LEU HD1 H 0.899 0.000 1 67 5 7 LEU HD2 H 0.899 0.000 1 68 5 7 LEU C C 177.355 0.000 1 69 5 7 LEU CA C 55.388 0.000 1 70 5 7 LEU CB C 42.515 0.000 1 71 5 7 LEU CG C 27.585 0.056 1 72 5 7 LEU CD1 C 25.329 0.000 1 73 5 7 LEU N N 124.723 0.000 1 74 6 8 SER H H 8.199 0.000 1 75 6 8 SER HA H 4.414 0.000 1 76 6 8 SER HB2 H 3.812 0.000 1 77 6 8 SER HB3 H 3.812 0.000 1 78 6 8 SER C C 174.235 0.000 1 79 6 8 SER CA C 58.369 0.000 1 80 6 8 SER CB C 64.187 0.000 1 81 6 8 SER N N 115.926 0.000 1 82 7 9 TYR H H 8.049 0.000 1 83 7 9 TYR HA H 4.576 0.000 1 84 7 9 TYR HB2 H 2.937 0.000 2 85 7 9 TYR HB3 H 3.073 0.000 2 86 7 9 TYR HD1 H 7.109 0.000 1 87 7 9 TYR HD2 H 7.109 0.000 1 88 7 9 TYR HE1 H 6.822 0.000 1 89 7 9 TYR HE2 H 6.822 0.000 1 90 7 9 TYR C C 175.530 0.000 1 91 7 9 TYR CA C 58.008 0.000 1 92 7 9 TYR CB C 38.969 0.055 1 93 7 9 TYR CD2 C 133.345 0.000 1 94 7 9 TYR CE2 C 118.588 0.000 1 95 7 9 TYR N N 122.124 0.000 1 96 8 10 ARG H H 8.177 0.000 1 97 8 10 ARG HA H 4.326 0.000 1 98 8 10 ARG HB2 H 1.701 0.000 2 99 8 10 ARG HB3 H 1.822 0.000 2 100 8 10 ARG HG2 H 1.534 0.000 1 101 8 10 ARG HG3 H 1.534 0.000 1 102 8 10 ARG HD2 H 3.154 0.000 1 103 8 10 ARG HD3 H 3.154 0.000 1 104 8 10 ARG C C 175.845 0.000 1 105 8 10 ARG CA C 56.104 0.000 1 106 8 10 ARG CB C 31.100 0.000 1 107 8 10 ARG CG C 27.118 0.000 1 108 8 10 ARG CD C 43.400 0.000 1 109 8 10 ARG N N 121.947 0.000 1 110 9 11 CYS H H 8.173 0.000 1 111 9 11 CYS HA H 4.954 0.000 1 112 9 11 CYS HB2 H 3.309 0.000 2 113 9 11 CYS HB3 H 2.774 0.000 2 114 9 11 CYS CA C 53.127 0.000 1 115 9 11 CYS CB C 40.218 0.000 1 116 9 11 CYS N N 120.943 0.000 1 117 10 12 PRO HA H 4.352 0.000 1 118 10 12 PRO HB2 H 2.269 0.000 2 119 10 12 PRO HB3 H 1.892 0.000 2 120 10 12 PRO HG2 H 2.038 0.000 1 121 10 12 PRO HG3 H 2.038 0.000 1 122 10 12 PRO HD2 H 3.828 0.000 1 123 10 12 PRO HD3 H 3.828 0.000 1 124 10 12 PRO C C 177.347 0.000 1 125 10 12 PRO CA C 64.859 0.000 1 126 10 12 PRO CB C 32.508 0.000 1 127 10 12 PRO CG C 27.626 0.014 1 128 10 12 PRO CD C 50.920 0.000 1 129 11 13 CYS H H 8.232 0.000 1 130 11 13 CYS HA H 4.725 0.008 1 131 11 13 CYS HB2 H 2.794 0.000 2 132 11 13 CYS HB3 H 2.975 0.000 2 133 11 13 CYS CA C 53.429 0.000 1 134 11 13 CYS CB C 39.279 0.000 1 135 11 13 CYS N N 114.096 0.000 1 136 12 14 ARG HA H 4.069 0.000 1 137 12 14 ARG HB2 H 1.542 0.000 1 138 12 14 ARG HB3 H 1.542 0.000 1 139 12 14 ARG HG2 H 1.250 0.005 2 140 12 14 ARG HG3 H 1.351 0.000 2 141 12 14 ARG HD2 H 3.018 0.000 1 142 12 14 ARG HD3 H 3.018 0.000 1 143 12 14 ARG C C 175.106 0.000 1 144 12 14 ARG CA C 57.000 0.000 1 145 12 14 ARG CB C 31.500 0.000 1 146 12 14 ARG CG C 26.900 0.010 1 147 12 14 ARG CD C 43.350 0.000 1 148 13 15 PHE H H 7.572 0.000 1 149 13 15 PHE HA H 4.630 0.000 1 150 13 15 PHE HB2 H 2.825 0.000 2 151 13 15 PHE HB3 H 3.138 0.000 2 152 13 15 PHE HD1 H 7.213 0.000 1 153 13 15 PHE HD2 H 7.213 0.000 1 154 13 15 PHE HE1 H 7.345 0.000 1 155 13 15 PHE HE2 H 7.345 0.000 1 156 13 15 PHE C C 174.227 0.000 1 157 13 15 PHE CA C 55.971 0.000 1 158 13 15 PHE CB C 41.059 0.000 1 159 13 15 PHE CD2 C 132.565 0.000 1 160 13 15 PHE CE2 C 131.789 0.000 1 161 13 15 PHE N N 116.259 0.000 1 162 14 16 PHE H H 8.450 0.000 1 163 14 16 PHE HA H 4.936 0.000 1 164 14 16 PHE HB2 H 2.837 0.013 1 165 14 16 PHE HB3 H 2.837 0.013 1 166 14 16 PHE HD1 H 7.030 0.000 1 167 14 16 PHE HD2 H 7.030 0.000 1 168 14 16 PHE HE1 H 7.295 0.000 1 169 14 16 PHE HE2 H 7.295 0.000 1 170 14 16 PHE C C 175.496 0.000 1 171 14 16 PHE CA C 56.147 0.066 1 172 14 16 PHE CB C 41.544 0.000 1 173 14 16 PHE CD2 C 132.047 0.000 1 174 14 16 PHE CE2 C 131.789 0.000 1 175 14 16 PHE N N 119.623 0.000 1 176 15 17 GLU H H 8.956 0.000 1 177 15 17 GLU HA H 4.635 0.000 1 178 15 17 GLU HB2 H 2.115 0.001 2 179 15 17 GLU HB3 H 1.893 0.013 2 180 15 17 GLU HG2 H 2.299 0.002 2 181 15 17 GLU HG3 H 2.416 0.000 2 182 15 17 GLU C C 176.990 0.000 1 183 15 17 GLU CA C 55.780 0.000 1 184 15 17 GLU CB C 31.109 0.028 1 185 15 17 GLU CG C 36.000 0.000 1 186 15 17 GLU N N 122.147 0.000 1 187 16 18 SER H H 8.943 0.000 1 188 16 18 SER HA H 4.598 0.000 1 189 16 18 SER HB2 H 3.727 0.013 1 190 16 18 SER HB3 H 3.727 0.013 1 191 16 18 SER C C 174.385 0.000 1 192 16 18 SER CA C 59.799 0.000 1 193 16 18 SER CB C 64.517 0.000 1 194 16 18 SER N N 119.943 0.000 1 195 17 19 HIS H H 8.649 0.000 1 196 17 19 HIS HA H 4.700 0.000 1 197 17 19 HIS HB2 H 3.225 0.000 1 198 17 19 HIS HB3 H 3.225 0.000 1 199 17 19 HIS HD2 H 7.132 0.003 1 200 17 19 HIS HE1 H 8.023 0.000 1 201 17 19 HIS C C 174.567 0.000 1 202 17 19 HIS CA C 56.751 0.000 1 203 17 19 HIS CB C 29.896 0.000 1 204 17 19 HIS CD2 C 120.141 0.000 1 205 17 19 HIS CE1 C 138.260 0.000 1 206 17 19 HIS N N 119.124 0.000 1 207 18 20 VAL H H 7.876 0.000 1 208 18 20 VAL HA H 4.157 0.000 1 209 18 20 VAL HB H 2.011 0.000 1 210 18 20 VAL HG1 H 0.930 0.000 1 211 18 20 VAL HG2 H 0.930 0.000 1 212 18 20 VAL C C 175.140 0.000 1 213 18 20 VAL CA C 61.928 0.000 1 214 18 20 VAL CB C 33.700 0.000 1 215 18 20 VAL CG1 C 22.130 0.000 1 216 18 20 VAL N N 121.960 0.000 1 217 19 21 ALA H H 8.843 0.000 1 218 19 21 ALA HA H 4.515 0.000 1 219 19 21 ALA HB H 1.441 0.000 1 220 19 21 ALA C C 178.060 0.000 1 221 19 21 ALA CA C 51.500 0.000 1 222 19 21 ALA CB C 18.884 0.000 1 223 19 21 ALA N N 132.226 0.000 1 224 20 22 ARG H H 8.196 0.000 1 225 20 22 ARG HA H 2.837 0.000 1 226 20 22 ARG HB2 H 1.135 0.000 2 227 20 22 ARG HB3 H 0.202 0.000 2 228 20 22 ARG HG2 H 0.635 0.000 2 229 20 22 ARG HG3 H 1.026 0.000 2 230 20 22 ARG HD2 H 2.218 0.000 2 231 20 22 ARG HD3 H 2.380 0.000 2 232 20 22 ARG C C 178.459 0.000 1 233 20 22 ARG CA C 58.639 0.000 1 234 20 22 ARG CB C 28.925 0.000 1 235 20 22 ARG CG C 26.337 0.000 1 236 20 22 ARG CD C 42.838 0.000 1 237 20 22 ARG N N 125.791 0.000 1 238 21 23 ALA H H 8.309 0.000 1 239 21 23 ALA HA H 4.082 0.000 1 240 21 23 ALA HB H 1.316 0.000 1 241 21 23 ALA C C 177.745 0.000 1 242 21 23 ALA CA C 53.809 0.000 1 243 21 23 ALA CB C 18.884 0.000 1 244 21 23 ALA N N 117.396 0.000 1 245 22 24 ASN H H 7.796 0.000 1 246 22 24 ASN HA H 4.974 0.010 1 247 22 24 ASN HB2 H 3.102 0.000 2 248 22 24 ASN HB3 H 2.741 0.000 2 249 22 24 ASN HD21 H 7.117 0.000 2 250 22 24 ASN HD22 H 7.707 0.000 2 251 22 24 ASN C C 174.999 0.000 1 252 22 24 ASN CA C 52.590 0.000 1 253 22 24 ASN CB C 39.900 0.000 1 254 22 24 ASN N N 113.201 0.000 1 255 22 24 ASN ND2 N 112.423 0.000 1 256 23 25 VAL H H 7.477 0.000 1 257 23 25 VAL HA H 4.488 0.000 1 258 23 25 VAL HB H 2.040 0.000 1 259 23 25 VAL HG1 H 0.802 0.000 2 260 23 25 VAL HG2 H 0.799 0.000 2 261 23 25 VAL C C 174.393 0.000 1 262 23 25 VAL CA C 62.250 0.000 1 263 23 25 VAL CB C 33.700 0.000 1 264 23 25 VAL CG1 C 21.165 0.000 1 265 23 25 VAL CG2 C 23.101 0.000 1 266 23 25 VAL N N 117.829 0.000 1 267 24 26 LYS H H 9.276 0.000 1 268 24 26 LYS HA H 4.480 0.000 1 269 24 26 LYS HB2 H 1.511 0.000 1 270 24 26 LYS HB3 H 1.511 0.000 1 271 24 26 LYS HG2 H 1.073 0.000 2 272 24 26 LYS HG3 H 1.150 0.000 2 273 24 26 LYS HD2 H 1.560 0.000 1 274 24 26 LYS HD3 H 1.560 0.000 1 275 24 26 LYS HE2 H 2.866 0.000 1 276 24 26 LYS HE3 H 2.866 0.000 1 277 24 26 LYS C C 175.090 0.000 1 278 24 26 LYS CA C 56.104 0.000 1 279 24 26 LYS CB C 35.396 0.000 1 280 24 26 LYS CG C 24.674 0.000 1 281 24 26 LYS CD C 29.834 0.000 1 282 24 26 LYS CE C 42.457 0.093 1 283 24 26 LYS N N 123.962 0.000 1 284 25 27 HIS H H 7.964 0.000 1 285 25 27 HIS HA H 4.703 0.000 1 286 25 27 HIS HB2 H 3.092 0.000 2 287 25 27 HIS HB3 H 3.129 0.000 2 288 25 27 HIS HD2 H 6.899 0.000 1 289 25 27 HIS HE1 H 7.740 0.000 1 290 25 27 HIS C C 173.364 0.000 1 291 25 27 HIS CA C 55.781 0.000 1 292 25 27 HIS CB C 32.161 0.000 1 293 25 27 HIS CD2 C 120.141 0.000 1 294 25 27 HIS CE1 C 138.518 0.000 1 295 25 27 HIS N N 115.921 0.000 1 296 26 28 LEU H H 8.076 0.000 1 297 26 28 LEU HA H 4.968 0.011 1 298 26 28 LEU HB2 H 1.400 0.018 1 299 26 28 LEU HB3 H 1.400 0.018 1 300 26 28 LEU HG H 1.372 0.008 1 301 26 28 LEU HD1 H 0.604 0.020 2 302 26 28 LEU HD2 H 0.542 0.007 2 303 26 28 LEU C C 175.720 0.000 1 304 26 28 LEU CA C 55.457 0.000 1 305 26 28 LEU CB C 45.594 0.000 1 306 26 28 LEU CG C 27.300 0.000 1 307 26 28 LEU CD1 C 25.690 0.000 1 308 26 28 LEU CD2 C 25.360 0.000 1 309 26 28 LEU N N 122.215 0.000 1 310 27 29 LYS H H 9.113 0.000 1 311 27 29 LYS HA H 4.769 0.000 1 312 27 29 LYS HB2 H 1.797 0.000 2 313 27 29 LYS HB3 H 1.745 0.000 2 314 27 29 LYS HG2 H 1.318 0.000 2 315 27 29 LYS HG3 H 1.392 0.000 2 316 27 29 LYS HD2 H 1.658 0.000 1 317 27 29 LYS HD3 H 1.658 0.000 1 318 27 29 LYS HE2 H 2.885 0.000 1 319 27 29 LYS HE3 H 2.885 0.000 1 320 27 29 LYS C C 173.953 0.000 1 321 27 29 LYS CA C 55.130 0.000 1 322 27 29 LYS CB C 36.300 0.000 1 323 27 29 LYS CG C 24.700 0.000 1 324 27 29 LYS CD C 29.896 0.000 1 325 27 29 LYS CE C 42.269 0.094 1 326 27 29 LYS N N 122.738 0.000 1 327 28 30 ILE H H 8.535 0.000 1 328 28 30 ILE HA H 4.776 0.000 1 329 28 30 ILE HB H 1.784 0.000 1 330 28 30 ILE HG12 H 1.055 0.000 2 331 28 30 ILE HG13 H 1.695 0.000 2 332 28 30 ILE HG2 H 0.837 0.000 1 333 28 30 ILE HD1 H 0.785 0.000 1 334 28 30 ILE C C 175.895 0.000 1 335 28 30 ILE CA C 60.200 0.000 1 336 28 30 ILE CB C 39.200 0.000 1 337 28 30 ILE CG1 C 28.364 0.000 1 338 28 30 ILE CG2 C 18.166 0.000 1 339 28 30 ILE CD1 C 13.984 0.000 1 340 28 30 ILE N N 122.212 0.000 1 341 29 31 LEU H H 9.137 0.000 1 342 29 31 LEU HA H 4.715 0.000 1 343 29 31 LEU HB2 H 1.579 0.000 2 344 29 31 LEU HB3 H 1.631 0.000 2 345 29 31 LEU HG H 1.579 0.000 1 346 29 31 LEU HD1 H 0.832 0.000 1 347 29 31 LEU HD2 H 0.832 0.000 1 348 29 31 LEU C C 175.438 0.000 1 349 29 31 LEU CA C 54.100 0.000 1 350 29 31 LEU CB C 44.132 0.000 1 351 29 31 LEU CG C 27.307 0.000 1 352 29 31 LEU CD1 C 24.700 0.000 1 353 29 31 LEU N N 128.977 0.000 1 354 30 32 ASN H H 8.824 0.000 1 355 30 32 ASN HA H 5.145 0.002 1 356 30 32 ASN HB2 H 2.871 0.000 2 357 30 32 ASN HB3 H 2.497 0.000 2 358 30 32 ASN HD21 H 6.758 0.000 2 359 30 32 ASN HD22 H 7.565 0.000 2 360 30 32 ASN C C 174.335 0.000 1 361 30 32 ASN CA C 52.413 0.000 1 362 30 32 ASN CB C 39.600 0.000 1 363 30 32 ASN N N 124.331 0.000 1 364 30 32 ASN ND2 N 111.248 0.000 1 365 31 33 THR H H 8.456 0.000 1 366 31 33 THR HA H 4.796 0.007 1 367 31 33 THR HB H 4.153 0.000 1 368 31 33 THR HG2 H 1.255 0.000 1 369 31 33 THR CA C 59.600 0.000 1 370 31 33 THR CB C 70.459 0.000 1 371 31 33 THR CG2 C 22.130 0.000 1 372 31 33 THR N N 118.685 0.000 1 373 32 34 PRO HA H 4.290 0.000 1 374 32 34 PRO HB2 H 2.334 0.000 2 375 32 34 PRO HB3 H 1.825 0.000 2 376 32 34 PRO HG2 H 1.993 0.000 2 377 32 34 PRO HG3 H 2.087 0.000 2 378 32 34 PRO HD2 H 3.873 0.000 2 379 32 34 PRO HD3 H 3.721 0.000 2 380 32 34 PRO C C 177.197 0.000 1 381 32 34 PRO CA C 64.841 0.000 1 382 32 34 PRO CB C 32.170 0.000 1 383 32 34 PRO CG C 27.954 0.000 1 384 32 34 PRO CD C 51.346 0.000 1 385 33 35 ASN H H 8.470 0.000 1 386 33 35 ASN HA H 4.482 0.000 1 387 33 35 ASN HB2 H 2.782 0.000 1 388 33 35 ASN HB3 H 2.782 0.000 1 389 33 35 ASN HD21 H 6.966 0.000 2 390 33 35 ASN HD22 H 7.382 0.000 2 391 33 35 ASN C C 174.526 0.000 1 392 33 35 ASN CA C 54.945 0.000 1 393 33 35 ASN CB C 38.632 0.000 1 394 33 35 ASN N N 112.484 0.000 1 395 33 35 ASN ND2 N 113.785 0.000 1 396 34 36 CYS H H 7.663 0.000 1 397 34 36 CYS HA H 4.927 0.000 1 398 34 36 CYS HB2 H 2.915 0.003 2 399 34 36 CYS HB3 H 3.187 0.000 2 400 34 36 CYS C C 173.762 0.000 1 401 34 36 CYS CA C 54.810 0.000 1 402 34 36 CYS CB C 44.100 0.000 1 403 34 36 CYS N N 116.720 0.000 1 404 35 37 ALA H H 8.449 0.000 1 405 35 37 ALA HA H 4.297 0.000 1 406 35 37 ALA HB H 1.451 0.000 1 407 35 37 ALA C C 176.882 0.000 1 408 35 37 ALA CA C 52.413 0.000 1 409 35 37 ALA CB C 18.968 0.000 1 410 35 37 ALA N N 125.254 0.000 1 411 36 38 LEU H H 8.073 0.000 1 412 36 38 LEU HA H 4.401 0.000 1 413 36 38 LEU HB2 H 1.522 0.000 2 414 36 38 LEU HB3 H 1.646 0.000 2 415 36 38 LEU HG H 1.586 0.000 1 416 36 38 LEU HD1 H 0.914 0.000 2 417 36 38 LEU HD2 H 0.867 0.000 2 418 36 38 LEU C C 176.442 0.000 1 419 36 38 LEU CA C 56.751 0.000 1 420 36 38 LEU CB C 42.465 0.000 1 421 36 38 LEU CG C 27.300 0.000 1 422 36 38 LEU CD1 C 25.310 0.000 1 423 36 38 LEU CD2 C 25.366 0.000 1 424 36 38 LEU N N 122.078 0.000 1 425 37 39 GLN H H 8.397 0.000 1 426 37 39 GLN HA H 4.748 0.000 1 427 37 39 GLN HB2 H 2.135 0.008 2 428 37 39 GLN HB3 H 2.086 0.009 2 429 37 39 GLN HG2 H 2.363 0.000 2 430 37 39 GLN HG3 H 2.480 0.000 2 431 37 39 GLN HE21 H 6.572 0.000 2 432 37 39 GLN HE22 H 7.497 0.000 2 433 37 39 GLN C C 173.804 0.000 1 434 37 39 GLN CA C 54.400 0.000 1 435 37 39 GLN CB C 32.463 0.006 1 436 37 39 GLN CG C 34.426 0.000 1 437 37 39 GLN N N 121.790 0.000 1 438 37 39 GLN NE2 N 109.852 0.001 1 439 38 40 ILE H H 9.213 0.000 1 440 38 40 ILE HA H 4.745 0.000 1 441 38 40 ILE HB H 1.844 0.007 1 442 38 40 ILE HG12 H 1.606 0.000 2 443 38 40 ILE HG13 H 0.878 0.000 2 444 38 40 ILE HG2 H 0.746 0.000 1 445 38 40 ILE HD1 H 0.728 0.000 1 446 38 40 ILE C C 174.808 0.000 1 447 38 40 ILE CA C 60.950 0.000 1 448 38 40 ILE CB C 39.600 0.000 1 449 38 40 ILE CG1 C 27.612 0.023 1 450 38 40 ILE CG2 C 18.484 0.000 1 451 38 40 ILE CD1 C 14.688 0.000 1 452 38 40 ILE N N 123.702 0.000 1 453 39 41 VAL H H 9.056 0.000 1 454 39 41 VAL HA H 5.016 0.000 1 455 39 41 VAL HB H 1.927 0.000 1 456 39 41 VAL HG1 H 0.914 0.000 1 457 39 41 VAL HG2 H 0.914 0.000 1 458 39 41 VAL C C 174.741 0.000 1 459 39 41 VAL CA C 60.950 0.000 1 460 39 41 VAL CB C 34.426 0.000 1 461 39 41 VAL CG1 C 21.807 0.000 1 462 39 41 VAL N N 125.930 0.000 1 463 40 42 ALA H H 9.335 0.000 1 464 40 42 ALA HA H 5.332 0.000 1 465 40 42 ALA HB H 1.342 0.009 1 466 40 42 ALA C C 175.948 0.000 1 467 40 42 ALA CA C 50.280 0.000 1 468 40 42 ALA CB C 24.063 0.000 1 469 40 42 ALA N N 127.551 0.000 1 470 41 43 ARG H H 8.511 0.000 1 471 41 43 ARG HA H 5.219 0.000 1 472 41 43 ARG HB2 H 1.511 0.000 2 473 41 43 ARG HB3 H 1.622 0.000 2 474 41 43 ARG HG2 H 1.534 0.000 2 475 41 43 ARG HG3 H 1.625 0.000 2 476 41 43 ARG HD2 H 3.089 0.000 1 477 41 43 ARG HD3 H 3.089 0.000 1 478 41 43 ARG C C 176.310 0.000 1 479 41 43 ARG CA C 54.100 0.000 1 480 41 43 ARG CB C 32.428 0.000 1 481 41 43 ARG CG C 27.641 0.000 1 482 41 43 ARG CD C 43.136 0.000 1 483 41 43 ARG N N 118.658 0.000 1 484 42 44 LEU H H 9.038 0.000 1 485 42 44 LEU HA H 4.926 0.006 1 486 42 44 LEU HB2 H 1.768 0.000 2 487 42 44 LEU HB3 H 2.243 0.000 2 488 42 44 LEU HG H 1.840 0.000 1 489 42 44 LEU HD1 H 1.045 0.000 2 490 42 44 LEU HD2 H 0.827 0.000 2 491 42 44 LEU C C 178.475 0.000 1 492 42 44 LEU CA C 54.329 0.000 1 493 42 44 LEU CB C 41.497 0.000 1 494 42 44 LEU CG C 27.307 0.000 1 495 42 44 LEU CD1 C 26.013 0.000 1 496 42 44 LEU CD2 C 23.029 0.000 1 497 42 44 LEU N N 125.307 0.000 1 498 43 45 LYS H H 8.480 0.000 1 499 43 45 LYS HA H 3.833 0.006 1 500 43 45 LYS HB2 H 1.694 0.000 2 501 43 45 LYS HB3 H 1.868 0.000 2 502 43 45 LYS HG2 H 1.177 0.000 2 503 43 45 LYS HG3 H 1.274 0.000 2 504 43 45 LYS HD2 H 1.729 0.000 1 505 43 45 LYS HD3 H 1.729 0.000 1 506 43 45 LYS HE2 H 2.848 0.002 2 507 43 45 LYS HE3 H 2.951 0.000 2 508 43 45 LYS C C 178.342 0.000 1 509 43 45 LYS CA C 59.340 0.000 1 510 43 45 LYS CB C 33.445 0.000 1 511 43 45 LYS CG C 26.938 0.000 1 512 43 45 LYS CD C 29.883 0.000 1 513 43 45 LYS CE C 42.500 0.000 1 514 43 45 LYS N N 120.597 0.000 1 515 44 46 ASN H H 8.725 0.000 1 516 44 46 ASN HA H 4.476 0.000 1 517 44 46 ASN HB2 H 2.845 0.000 2 518 44 46 ASN HB3 H 2.962 0.000 2 519 44 46 ASN HD21 H 6.849 0.000 2 520 44 46 ASN HD22 H 7.673 0.000 2 521 44 46 ASN C C 176.032 0.000 1 522 44 46 ASN CA C 55.780 0.000 1 523 44 46 ASN CB C 37.507 0.000 1 524 44 46 ASN N N 114.812 0.000 1 525 44 46 ASN ND2 N 112.812 0.000 1 526 45 47 ASN H H 7.519 0.000 1 527 45 47 ASN HA H 4.738 0.007 1 528 45 47 ASN HB2 H 3.060 0.000 2 529 45 47 ASN HB3 H 2.735 0.008 2 530 45 47 ASN HD21 H 7.510 0.000 2 531 45 47 ASN HD22 H 6.548 0.000 2 532 45 47 ASN C C 175.513 0.000 1 533 45 47 ASN CA C 52.769 0.000 1 534 45 47 ASN CB C 39.211 0.023 1 535 45 47 ASN N N 115.093 0.000 1 536 45 47 ASN ND2 N 109.698 0.000 1 537 46 48 ASN H H 8.033 0.000 1 538 46 48 ASN HA H 4.669 0.000 1 539 46 48 ASN HB2 H 2.720 0.000 2 540 46 48 ASN HB3 H 3.154 0.000 2 541 46 48 ASN HD21 H 6.932 0.000 2 542 46 48 ASN HD22 H 7.623 0.000 2 543 46 48 ASN C C 174.816 0.000 1 544 46 48 ASN CA C 54.800 0.000 1 545 46 48 ASN CB C 39.279 0.000 1 546 46 48 ASN N N 116.121 0.000 1 547 46 48 ASN ND2 N 113.024 0.013 1 548 47 49 ARG H H 7.981 0.000 1 549 47 49 ARG HA H 4.253 0.004 1 550 47 49 ARG HB2 H 1.698 0.000 2 551 47 49 ARG HB3 H 1.758 0.003 2 552 47 49 ARG HG2 H 1.592 0.000 1 553 47 49 ARG HG3 H 1.592 0.000 1 554 47 49 ARG HD2 H 3.103 0.000 2 555 47 49 ARG HD3 H 3.196 0.000 2 556 47 49 ARG C C 175.845 0.000 1 557 47 49 ARG CA C 57.084 0.000 1 558 47 49 ARG CB C 31.785 0.000 1 559 47 49 ARG CG C 27.954 0.000 1 560 47 49 ARG CD C 43.818 0.000 1 561 47 49 ARG N N 119.917 0.000 1 562 48 50 GLN H H 8.737 0.000 1 563 48 50 GLN HA H 5.242 0.000 1 564 48 50 GLN HB2 H 2.048 0.000 2 565 48 50 GLN HB3 H 1.912 0.000 2 566 48 50 GLN HG2 H 2.261 0.000 2 567 48 50 GLN HG3 H 2.144 0.000 2 568 48 50 GLN HE21 H 7.500 0.000 2 569 48 50 GLN HE22 H 6.925 0.000 2 570 48 50 GLN C C 175.629 0.000 1 571 48 50 GLN CA C 55.780 0.000 1 572 48 50 GLN CB C 31.190 0.000 1 573 48 50 GLN CG C 35.720 0.000 1 574 48 50 GLN N N 123.497 0.000 1 575 48 50 GLN NE2 N 111.644 0.000 1 576 49 51 VAL H H 9.150 0.000 1 577 49 51 VAL HA H 4.773 0.009 1 578 49 51 VAL HB H 2.160 0.000 1 579 49 51 VAL HG1 H 0.915 0.000 2 580 49 51 VAL HG2 H 0.819 0.000 2 581 49 51 VAL C C 174.235 0.000 1 582 49 51 VAL CA C 59.266 0.000 1 583 49 51 VAL CB C 36.000 0.000 1 584 49 51 VAL CG1 C 21.789 0.000 1 585 49 51 VAL CG2 C 19.184 0.000 1 586 49 51 VAL N N 119.819 0.000 1 587 50 52 CYS H H 8.854 0.000 1 588 50 52 CYS HA H 5.653 0.003 1 589 50 52 CYS HB2 H 3.677 0.007 2 590 50 52 CYS HB3 H 3.052 0.005 2 591 50 52 CYS C C 174.078 0.000 1 592 50 52 CYS CA C 56.428 0.000 1 593 50 52 CYS CB C 45.270 0.000 1 594 50 52 CYS N N 120.721 0.000 1 595 51 53 ILE H H 8.934 0.000 1 596 51 53 ILE HA H 4.510 0.000 1 597 51 53 ILE HB H 1.603 0.000 1 598 51 53 ILE HG12 H 1.381 0.000 2 599 51 53 ILE HG13 H 1.108 0.006 2 600 51 53 ILE HG2 H 0.818 0.006 1 601 51 53 ILE HD1 H 0.769 0.000 1 602 51 53 ILE C C 174.775 0.000 1 603 51 53 ILE CA C 59.300 0.000 1 604 51 53 ILE CB C 39.603 0.000 1 605 51 53 ILE CG1 C 27.954 0.000 1 606 51 53 ILE CG2 C 17.584 0.000 1 607 51 53 ILE CD1 C 13.146 0.000 1 608 51 53 ILE N N 124.038 0.000 1 609 52 54 ASP H H 8.098 0.000 1 610 52 54 ASP HA H 3.745 0.000 1 611 52 54 ASP HB2 H 2.324 0.000 2 612 52 54 ASP HB3 H 2.608 0.000 2 613 52 54 ASP CA C 51.890 0.000 1 614 52 54 ASP CB C 43.162 0.000 1 615 52 54 ASP N N 127.393 0.000 1 616 53 55 PRO HA H 4.085 0.000 1 617 53 55 PRO HB2 H 1.898 0.000 2 618 53 55 PRO HB3 H 2.081 0.000 2 619 53 55 PRO HG2 H 1.887 0.001 2 620 53 55 PRO HG3 H 1.799 0.000 2 621 53 55 PRO HD2 H 3.512 0.000 2 622 53 55 PRO HD3 H 3.434 0.000 2 623 53 55 PRO C C 176.500 0.000 1 624 53 55 PRO CA C 64.510 0.000 1 625 53 55 PRO CB C 32.272 0.000 1 626 53 55 PRO CG C 27.303 0.001 1 627 53 55 PRO CD C 50.927 0.000 1 628 54 56 LYS H H 8.129 0.000 1 629 54 56 LYS HA H 4.205 0.000 1 630 54 56 LYS HB2 H 1.646 0.000 2 631 54 56 LYS HB3 H 1.870 0.000 2 632 54 56 LYS HG2 H 1.299 0.000 2 633 54 56 LYS HG3 H 1.374 0.000 2 634 54 56 LYS HD2 H 1.657 0.000 1 635 54 56 LYS HD3 H 1.657 0.000 1 636 54 56 LYS HE2 H 2.982 0.000 1 637 54 56 LYS HE3 H 2.982 0.000 1 638 54 56 LYS C C 176.791 0.000 1 639 54 56 LYS CA C 55.700 0.000 1 640 54 56 LYS CB C 30.800 0.000 1 641 54 56 LYS CG C 25.035 0.000 1 642 54 56 LYS CD C 28.950 0.000 1 643 54 56 LYS CE C 41.800 0.000 1 644 54 56 LYS N N 116.899 0.000 1 645 55 57 CYS H H 7.989 0.000 1 646 55 57 CYS HA H 4.397 0.000 1 647 55 57 CYS HB2 H 3.215 0.000 2 648 55 57 CYS HB3 H 3.348 0.000 2 649 55 57 CYS CA C 57.075 0.000 1 650 55 57 CYS CB C 41.544 0.000 1 651 55 57 CYS N N 119.988 0.000 1 652 56 58 LYS HA H 4.127 0.000 1 653 56 58 LYS HB2 H 2.053 0.000 1 654 56 58 LYS HB3 H 2.053 0.000 1 655 56 58 LYS HG2 H 1.609 0.000 2 656 56 58 LYS HG3 H 1.651 0.000 2 657 56 58 LYS HD2 H 1.825 0.000 1 658 56 58 LYS HD3 H 1.825 0.000 1 659 56 58 LYS HE2 H 3.108 0.000 1 660 56 58 LYS HE3 H 3.108 0.000 1 661 56 58 LYS C C 178.326 0.000 1 662 56 58 LYS CA C 60.600 0.000 1 663 56 58 LYS CB C 32.800 0.000 1 664 56 58 LYS CG C 25.065 0.080 1 665 56 58 LYS CD C 29.092 0.000 1 666 56 58 LYS CE C 42.327 0.000 1 667 57 59 TRP H H 7.274 0.000 1 668 57 59 TRP HA H 4.905 0.008 1 669 57 59 TRP HB2 H 3.275 0.000 2 670 57 59 TRP HB3 H 3.773 0.000 2 671 57 59 TRP HD1 H 7.555 0.000 1 672 57 59 TRP HE1 H 10.445 0.000 1 673 57 59 TRP HE3 H 7.409 0.005 1 674 57 59 TRP HZ2 H 7.002 0.002 1 675 57 59 TRP HZ3 H 6.466 0.006 1 676 57 59 TRP HH2 H 6.669 0.007 1 677 57 59 TRP C C 177.803 0.000 1 678 57 59 TRP CA C 56.240 0.000 1 679 57 59 TRP CB C 28.925 0.000 1 680 57 59 TRP CD1 C 128.682 0.000 1 681 57 59 TRP CE3 C 121.435 0.000 1 682 57 59 TRP CZ2 C 114.187 0.000 1 683 57 59 TRP CZ3 C 121.694 0.000 1 684 57 59 TRP CH2 C 124.282 0.000 1 685 57 59 TRP N N 114.860 0.000 1 686 57 59 TRP NE1 N 131.107 0.000 1 687 58 60 CYS H H 7.780 0.000 1 688 58 60 CYS HA H 3.917 0.010 1 689 58 60 CYS HB2 H 2.210 0.000 2 690 58 60 CYS HB3 H 3.151 0.000 2 691 58 60 CYS C C 175.480 0.000 1 692 58 60 CYS CA C 64.835 0.000 1 693 58 60 CYS CB C 36.367 0.000 1 694 58 60 CYS N N 121.960 0.000 1 695 59 61 GLN H H 8.073 0.000 1 696 59 61 GLN HA H 3.947 0.000 1 697 59 61 GLN HB2 H 2.172 0.000 1 698 59 61 GLN HB3 H 2.172 0.000 1 699 59 61 GLN HG2 H 2.461 0.000 1 700 59 61 GLN HG3 H 2.461 0.000 1 701 59 61 GLN HE21 H 6.828 0.000 2 702 59 61 GLN HE22 H 7.677 0.000 2 703 59 61 GLN C C 178.152 0.000 1 704 59 61 GLN CA C 59.663 0.000 1 705 59 61 GLN CB C 27.972 0.000 1 706 59 61 GLN CG C 33.700 0.000 1 707 59 61 GLN N N 119.203 0.000 1 708 59 61 GLN NE2 N 113.007 0.000 1 709 60 62 GLU H H 8.085 0.000 1 710 60 62 GLU HA H 4.121 0.000 1 711 60 62 GLU HB2 H 2.066 0.000 2 712 60 62 GLU HB3 H 2.161 0.000 2 713 60 62 GLU HG2 H 2.229 0.000 1 714 60 62 GLU HG3 H 2.229 0.000 1 715 60 62 GLU C C 178.367 0.000 1 716 60 62 GLU CA C 59.340 0.000 1 717 60 62 GLU CB C 29.896 0.000 1 718 60 62 GLU CG C 36.367 0.000 1 719 60 62 GLU N N 118.831 0.000 1 720 61 63 TYR H H 7.666 0.000 1 721 61 63 TYR HA H 4.330 0.000 1 722 61 63 TYR HB2 H 3.249 0.000 2 723 61 63 TYR HB3 H 3.316 0.000 2 724 61 63 TYR HD1 H 7.127 0.002 1 725 61 63 TYR HD2 H 7.127 0.002 1 726 61 63 TYR HE1 H 6.795 0.000 1 727 61 63 TYR HE2 H 6.795 0.000 1 728 61 63 TYR C C 177.629 0.000 1 729 61 63 TYR CA C 61.281 0.000 1 730 61 63 TYR CB C 38.956 0.000 1 731 61 63 TYR CD2 C 133.083 0.000 1 732 61 63 TYR CE2 C 118.588 0.000 1 733 61 63 TYR N N 118.802 0.000 1 734 62 64 LEU H H 8.275 0.000 1 735 62 64 LEU HA H 3.867 0.000 1 736 62 64 LEU HB2 H 1.519 0.000 2 737 62 64 LEU HB3 H 1.865 0.000 2 738 62 64 LEU HG H 1.827 0.000 1 739 62 64 LEU HD1 H 0.875 0.000 2 740 62 64 LEU HD2 H 0.857 0.000 2 741 62 64 LEU C C 178.724 0.000 1 742 62 64 LEU CA C 57.619 0.000 1 743 62 64 LEU CB C 42.190 0.000 1 744 62 64 LEU CG C 27.300 0.000 1 745 62 64 LEU CD1 C 25.690 0.000 1 746 62 64 LEU CD2 C 23.700 0.000 1 747 62 64 LEU N N 119.351 0.000 1 748 63 65 GLU H H 8.066 0.000 1 749 63 65 GLU HA H 3.997 0.000 1 750 63 65 GLU HB2 H 2.076 0.000 2 751 63 65 GLU HB3 H 2.139 0.000 2 752 63 65 GLU HG2 H 2.277 0.000 2 753 63 65 GLU HG3 H 2.430 0.000 2 754 63 65 GLU C C 178.649 0.000 1 755 63 65 GLU CA C 59.143 0.000 1 756 63 65 GLU CB C 29.896 0.000 1 757 63 65 GLU CG C 36.691 0.000 1 758 63 65 GLU N N 118.049 0.000 1 759 64 66 LYS H H 7.572 0.000 1 760 64 66 LYS HA H 4.228 0.000 1 761 64 66 LYS HB2 H 1.892 0.000 1 762 64 66 LYS HB3 H 1.892 0.000 1 763 64 66 LYS HG2 H 1.605 0.000 2 764 64 66 LYS HG3 H 1.504 0.000 2 765 64 66 LYS HD2 H 1.719 0.008 1 766 64 66 LYS HD3 H 1.719 0.008 1 767 64 66 LYS HE2 H 3.038 0.008 1 768 64 66 LYS HE3 H 3.038 0.008 1 769 64 66 LYS C C 178.085 0.000 1 770 64 66 LYS CA C 57.820 0.000 1 771 64 66 LYS CB C 32.808 0.000 1 772 64 66 LYS CG C 25.342 0.000 1 773 64 66 LYS CD C 29.243 0.000 1 774 64 66 LYS CE C 42.515 0.000 1 775 64 66 LYS N N 117.297 0.000 1 776 65 67 ALA H H 7.964 0.000 1 777 65 67 ALA HA H 4.174 0.000 1 778 65 67 ALA HB H 1.254 0.000 1 779 65 67 ALA C C 178.707 0.000 1 780 65 67 ALA CA C 53.800 0.000 1 781 65 67 ALA CB C 19.534 0.000 1 782 65 67 ALA N N 121.570 0.000 1 783 66 68 LEU H H 7.888 0.000 1 784 66 68 LEU HA H 4.325 0.002 1 785 66 68 LEU HB2 H 1.598 0.000 2 786 66 68 LEU HB3 H 1.727 0.000 2 787 66 68 LEU HG H 1.715 0.000 1 788 66 68 LEU HD1 H 0.866 0.000 1 789 66 68 LEU HD2 H 0.866 0.000 1 790 66 68 LEU C C 177.264 0.000 1 791 66 68 LEU CA C 55.457 0.000 1 792 66 68 LEU CB C 42.500 0.000 1 793 66 68 LEU CG C 26.984 0.000 1 794 66 68 LEU CD1 C 23.400 0.000 1 795 66 68 LEU N N 117.399 0.000 1 796 67 69 ASN H H 7.959 0.000 1 797 67 69 ASN HA H 4.770 0.008 1 798 67 69 ASN HB2 H 2.794 0.008 2 799 67 69 ASN HB3 H 2.905 0.008 2 800 67 69 ASN HD21 H 6.935 0.000 2 801 67 69 ASN HD22 H 7.693 0.000 2 802 67 69 ASN C C 174.094 0.000 1 803 67 69 ASN CA C 53.434 0.000 1 804 67 69 ASN CB C 39.279 0.000 1 805 67 69 ASN N N 118.846 0.000 1 806 67 69 ASN ND2 N 113.201 0.000 1 807 68 70 LYS H H 7.800 0.000 1 808 68 70 LYS HA H 4.175 0.000 1 809 68 70 LYS HB2 H 1.739 0.000 2 810 68 70 LYS HB3 H 1.859 0.000 2 811 68 70 LYS HG2 H 1.412 0.000 1 812 68 70 LYS HG3 H 1.412 0.000 1 813 68 70 LYS HD2 H 1.681 0.008 1 814 68 70 LYS HD3 H 1.681 0.008 1 815 68 70 LYS HE2 H 2.995 0.008 1 816 68 70 LYS HE3 H 2.995 0.008 1 817 68 70 LYS CA C 57.899 0.000 1 818 68 70 LYS CB C 33.779 0.000 1 819 68 70 LYS CG C 25.000 0.000 1 820 68 70 LYS CD C 29.243 0.000 1 821 68 70 LYS CE C 42.500 0.000 1 822 68 70 LYS N N 126.242 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CXCR4 _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 1 199 1 GLY HA2 H 3.895 0.000 1 2 199 1 GLY HA3 H 3.895 0.000 1 3 199 1 GLY C C 174.850 0.000 1 4 199 1 GLY CA C 43.809 0.000 1 5 200 2 SER H H 8.644 0.000 1 6 200 2 SER HA H 4.528 0.000 1 7 200 2 SER HB2 H 3.913 0.000 1 8 200 2 SER HB3 H 3.913 0.000 1 9 200 2 SER CA C 58.693 0.000 1 10 200 2 SER N N 122.205 0.000 1 11 201 3 MET HA H 4.559 0.000 1 12 201 3 MET HB2 H 2.013 0.000 2 13 201 3 MET HB3 H 2.137 0.000 2 14 201 3 MET HG2 H 2.510 0.000 2 15 201 3 MET HG3 H 2.621 0.000 2 16 201 3 MET HE H 2.046 0.000 1 17 201 3 MET C C 176.242 0.000 1 18 201 3 MET CA C 55.733 0.000 1 19 201 3 MET CB C 32.791 0.000 1 20 201 3 MET CG C 32.483 0.041 1 21 201 3 MET CE C 17.265 0.000 1 22 202 4 GLU H H 8.419 0.000 1 23 202 4 GLU HA H 4.297 0.002 1 24 202 4 GLU HB2 H 2.083 0.009 2 25 202 4 GLU HB3 H 1.998 0.000 2 26 202 4 GLU HG2 H 2.034 0.000 1 27 202 4 GLU HG3 H 2.034 0.000 1 28 202 4 GLU C C 176.980 0.000 1 29 202 4 GLU CA C 56.428 0.029 1 30 202 4 GLU CB C 33.131 0.000 1 31 202 4 GLU CG C 32.591 0.000 1 32 202 4 GLU N N 121.860 0.000 1 33 203 5 GLY H H 8.439 0.000 1 34 203 5 GLY HA2 H 3.990 0.000 1 35 203 5 GLY HA3 H 3.990 0.000 1 36 203 5 GLY C C 173.875 0.000 1 37 203 5 GLY CA C 45.664 0.086 1 38 203 5 GLY N N 109.819 0.000 1 39 204 6 ILE H H 7.954 0.000 1 40 204 6 ILE HA H 4.300 0.000 1 41 204 6 ILE HB H 1.854 0.000 1 42 204 6 ILE HG12 H 1.446 0.000 2 43 204 6 ILE HG13 H 1.144 0.000 2 44 204 6 ILE HG2 H 0.876 0.006 1 45 204 6 ILE HD1 H 0.834 0.001 1 46 204 6 ILE C C 176.187 0.000 1 47 204 6 ILE CA C 61.243 0.000 1 48 204 6 ILE CB C 39.279 0.000 1 49 204 6 ILE CG1 C 27.207 0.000 1 50 204 6 ILE CG2 C 17.907 0.000 1 51 204 6 ILE CD1 C 13.383 0.000 1 52 204 6 ILE N N 119.730 0.000 1 53 205 7 SER H H 8.455 0.000 1 54 205 7 SER HA H 4.577 0.009 1 55 205 7 SER HB2 H 3.812 0.000 1 56 205 7 SER HB3 H 3.812 0.000 1 57 205 7 SER C C 174.198 0.000 1 58 205 7 SER CA C 58.475 0.000 1 59 205 7 SER CB C 64.170 0.000 1 60 205 7 SER N N 120.412 0.000 1 61 206 8 ILE H H 8.130 0.000 1 62 206 8 ILE HA H 4.293 0.000 1 63 206 8 ILE HB H 1.779 0.000 1 64 206 8 ILE HG12 H 1.024 0.000 2 65 206 8 ILE HG13 H 1.218 0.003 2 66 206 8 ILE HG2 H 0.786 0.000 1 67 206 8 ILE HD1 H 0.760 0.000 1 68 206 8 ILE C C 175.652 0.000 1 69 206 8 ILE CA C 61.264 0.000 1 70 206 8 ILE CB C 39.262 0.000 1 71 206 8 ILE CG1 C 27.290 0.000 1 72 206 8 ILE CG2 C 17.930 0.000 1 73 206 8 ILE CD1 C 13.383 0.000 1 74 206 8 ILE N N 121.730 0.000 1 75 207 9 TYR H H 8.295 0.000 1 76 207 9 TYR HA H 4.745 0.000 1 77 207 9 TYR HB2 H 3.040 0.000 2 78 207 9 TYR HB3 H 2.868 0.000 2 79 207 9 TYR HD1 H 7.062 0.002 1 80 207 9 TYR HD2 H 7.062 0.002 1 81 207 9 TYR HE1 H 6.789 0.006 1 82 207 9 TYR HE2 H 6.789 0.006 1 83 207 9 TYR C C 175.746 0.000 1 84 207 9 TYR CA C 58.028 0.000 1 85 207 9 TYR CB C 39.603 0.000 1 86 207 9 TYR CD1 C 133.323 0.029 1 87 207 9 TYR CE1 C 118.329 0.000 1 88 207 9 TYR N N 123.837 0.000 1 89 208 10 THR H H 8.092 0.000 1 90 208 10 THR HA H 4.483 0.000 1 91 208 10 THR HB H 4.261 0.000 1 92 208 10 THR HG2 H 1.161 0.000 1 93 208 10 THR C C 174.206 0.000 1 94 208 10 THR CA C 61.264 0.000 1 95 208 10 THR CB C 70.324 0.000 1 96 208 10 THR CG2 C 21.795 0.000 1 97 208 10 THR N N 115.760 0.000 1 98 209 11 SER H H 8.254 0.000 1 99 209 11 SER HA H 4.467 0.000 1 100 209 11 SER HB2 H 3.940 0.001 2 101 209 11 SER HB3 H 3.865 0.000 2 102 209 11 SER C C 174.362 0.000 1 103 209 11 SER CA C 58.713 0.000 1 104 209 11 SER CB C 64.170 0.000 1 105 209 11 SER N N 117.340 0.000 1 106 210 12 ASP H H 8.409 0.003 1 107 210 12 ASP HA H 4.630 0.010 1 108 210 12 ASP HB2 H 2.688 0.000 2 109 210 12 ASP HB3 H 2.626 0.000 2 110 210 12 ASP C C 175.919 0.000 1 111 210 12 ASP CA C 54.486 0.000 1 112 210 12 ASP CB C 41.539 0.007 1 113 210 12 ASP N N 121.955 0.095 1 114 211 13 ASN H H 8.278 0.000 1 115 211 13 ASN HA H 4.693 0.000 1 116 211 13 ASN HB2 H 2.697 0.000 1 117 211 13 ASN HB3 H 2.697 0.000 1 118 211 13 ASN C C 174.866 0.000 1 119 211 13 ASN CA C 53.561 0.000 1 120 211 13 ASN CB C 39.351 0.000 1 121 211 13 ASN N N 117.959 0.000 1 122 212 14 TYR H H 8.124 0.000 1 123 212 14 TYR HA H 4.579 0.000 1 124 212 14 TYR HB2 H 3.000 0.009 1 125 212 14 TYR HB3 H 3.000 0.009 1 126 212 14 TYR HD1 H 7.040 0.000 1 127 212 14 TYR HD2 H 7.040 0.000 1 128 212 14 TYR HE1 H 6.773 0.003 1 129 212 14 TYR HE2 H 6.773 0.003 1 130 212 14 TYR C C 175.888 0.000 1 131 212 14 TYR CA C 58.685 0.000 1 132 212 14 TYR CB C 38.955 0.000 1 133 212 14 TYR CD1 C 133.304 0.032 1 134 212 14 TYR CE1 C 118.329 0.000 1 135 212 14 TYR N N 120.918 0.000 1 136 213 15 THR H H 7.906 0.000 1 137 213 15 THR HA H 4.277 0.000 1 138 213 15 THR HB H 4.173 0.000 1 139 213 15 THR HG2 H 1.147 0.000 1 140 213 15 THR C C 174.268 0.000 1 141 213 15 THR CA C 61.911 0.000 1 142 213 15 THR CB C 70.341 0.000 1 143 213 15 THR CG2 C 21.795 0.000 1 144 213 15 THR N N 116.346 0.000 1 145 214 16 GLU H H 8.329 0.000 1 146 214 16 GLU HA H 4.253 0.000 1 147 214 16 GLU HB2 H 1.947 0.001 1 148 214 16 GLU HB3 H 1.947 0.001 1 149 214 16 GLU HG2 H 2.274 0.006 1 150 214 16 GLU HG3 H 2.274 0.006 1 151 214 16 GLU C C 176.666 0.000 1 152 214 16 GLU CA C 57.153 0.000 1 153 214 16 GLU CB C 29.896 0.000 1 154 214 16 GLU CG C 36.369 0.002 1 155 214 16 GLU N N 122.821 0.000 1 156 215 17 GLU H H 8.415 0.000 1 157 215 17 GLU HA H 4.273 0.002 1 158 215 17 GLU HB2 H 2.048 0.001 1 159 215 17 GLU HB3 H 2.048 0.001 1 160 215 17 GLU HG2 H 2.306 0.000 1 161 215 17 GLU HG3 H 2.306 0.000 1 162 215 17 GLU C C 176.816 0.000 1 163 215 17 GLU CA C 57.125 0.057 1 164 215 17 GLU CB C 29.896 0.000 1 165 215 17 GLU CG C 36.367 0.000 1 166 215 17 GLU N N 121.622 0.000 1 167 216 18 MET H H 8.377 0.000 1 168 216 18 MET HA H 4.445 0.000 1 169 216 18 MET HB2 H 2.086 0.000 2 170 216 18 MET HB3 H 1.997 0.001 2 171 216 18 MET HG2 H 2.573 0.000 1 172 216 18 MET HG3 H 2.573 0.000 1 173 216 18 MET C C 176.988 0.000 1 174 216 18 MET CA C 56.104 0.000 1 175 216 18 MET CB C 33.131 0.000 1 176 216 18 MET CG C 32.484 0.000 1 177 216 18 MET N N 121.167 0.000 1 178 217 19 GLY H H 8.432 0.000 1 179 217 19 GLY HA2 H 4.046 0.000 1 180 217 19 GLY HA3 H 4.046 0.000 1 181 217 19 GLY C C 174.363 0.000 1 182 217 19 GLY CA C 45.720 0.000 1 183 217 19 GLY N N 110.029 0.000 1 184 218 20 SER H H 8.303 0.000 1 185 218 20 SER HA H 4.490 0.000 1 186 218 20 SER HB2 H 3.904 0.000 1 187 218 20 SER HB3 H 3.904 0.000 1 188 218 20 SER C C 175.259 0.000 1 189 218 20 SER CA C 58.685 0.000 1 190 218 20 SER CB C 64.187 0.000 1 191 218 20 SER N N 115.489 0.000 1 192 219 21 GLY H H 8.486 0.000 1 193 219 21 GLY HA2 H 3.941 0.000 1 194 219 21 GLY HA3 H 3.941 0.000 1 195 219 21 GLY C C 173.883 0.000 1 196 219 21 GLY CA C 45.848 0.097 1 197 219 21 GLY N N 110.756 0.000 1 198 220 22 ASP H H 8.166 0.000 1 199 220 22 ASP HA H 4.603 0.000 1 200 220 22 ASP HB2 H 2.629 0.000 2 201 220 22 ASP HB3 H 2.522 0.000 2 202 220 22 ASP C C 176.249 0.000 1 203 220 22 ASP CA C 54.568 0.000 1 204 220 22 ASP CB C 41.544 0.000 1 205 220 22 ASP N N 120.332 0.000 1 206 221 23 TYR H H 8.149 0.000 1 207 221 23 TYR HA H 4.495 0.000 1 208 221 23 TYR HB2 H 2.951 0.000 2 209 221 23 TYR HB3 H 3.068 0.000 2 210 221 23 TYR HD1 H 7.088 0.012 1 211 221 23 TYR HD2 H 7.088 0.012 1 212 221 23 TYR HE1 H 6.795 0.000 1 213 221 23 TYR HE2 H 6.795 0.000 1 214 221 23 TYR C C 175.951 0.000 1 215 221 23 TYR CA C 58.685 0.000 1 216 221 23 TYR CB C 39.007 0.000 1 217 221 23 TYR CD1 C 133.370 0.000 1 218 221 23 TYR CE1 C 118.349 0.000 1 219 221 23 TYR N N 120.434 0.000 1 220 222 24 ASP H H 8.267 0.000 1 221 222 24 ASP HA H 4.600 0.008 1 222 222 24 ASP HB2 H 2.694 0.000 2 223 222 24 ASP HB3 H 2.616 0.000 2 224 222 24 ASP C C 176.705 0.000 1 225 222 24 ASP CA C 54.974 0.100 1 226 222 24 ASP CB C 41.544 0.000 1 227 222 24 ASP N N 121.701 0.000 1 228 223 25 SER H H 8.193 0.000 1 229 223 25 SER HA H 4.339 0.000 1 230 223 25 SER HB2 H 3.950 0.001 2 231 223 25 SER HB3 H 3.891 0.005 2 232 223 25 SER C C 174.976 0.000 1 233 223 25 SER CA C 59.323 0.000 1 234 223 25 SER CB C 63.870 0.000 1 235 223 25 SER N N 116.413 0.000 1 236 224 26 MET H H 8.252 0.000 1 237 224 26 MET HA H 4.460 0.000 1 238 224 26 MET HB2 H 2.103 0.000 2 239 224 26 MET HB3 H 2.046 0.000 2 240 224 26 MET HG2 H 2.609 0.000 2 241 224 26 MET HG3 H 2.497 0.000 2 242 224 26 MET C C 176.289 0.000 1 243 224 26 MET CA C 56.062 0.000 1 244 224 26 MET CB C 32.808 0.000 1 245 224 26 MET CG C 32.591 0.000 1 246 224 26 MET N N 120.969 0.000 1 247 225 27 LYS H H 8.010 0.000 1 248 225 27 LYS HA H 4.325 0.000 1 249 225 27 LYS HB2 H 1.830 0.000 2 250 225 27 LYS HB3 H 1.739 0.000 2 251 225 27 LYS HG2 H 1.402 0.008 1 252 225 27 LYS HG3 H 1.402 0.008 1 253 225 27 LYS HD2 H 1.658 0.000 1 254 225 27 LYS HD3 H 1.658 0.000 1 255 225 27 LYS HE2 H 2.997 0.000 1 256 225 27 LYS HE3 H 2.997 0.000 1 257 225 27 LYS C C 176.297 0.000 1 258 225 27 LYS CA C 56.367 0.000 1 259 225 27 LYS CB C 33.455 0.000 1 260 225 27 LYS CG C 25.145 0.000 1 261 225 27 LYS CD C 29.231 0.000 1 262 225 27 LYS CE C 42.559 0.000 1 263 225 27 LYS N N 121.283 0.000 1 264 226 28 GLU H H 8.285 0.000 1 265 226 28 GLU HA H 4.550 0.000 1 266 226 28 GLU HB2 H 2.055 0.000 2 267 226 28 GLU HB3 H 1.925 0.000 2 268 226 28 GLU CA C 54.486 0.000 1 269 226 28 GLU CB C 29.896 0.000 1 270 226 28 GLU N N 122.804 0.000 1 271 227 29 PRO HA H 4.358 0.005 1 272 227 29 PRO HB2 H 1.840 0.000 2 273 227 29 PRO HB3 H 2.234 0.000 2 274 227 29 PRO HG2 H 1.996 0.000 1 275 227 29 PRO HG3 H 1.996 0.000 1 276 227 29 PRO HD2 H 3.681 0.000 2 277 227 29 PRO HD3 H 3.792 0.000 2 278 227 29 PRO C C 176.713 0.000 1 279 227 29 PRO CA C 63.625 0.000 1 280 227 29 PRO CB C 32.140 0.000 1 281 227 29 PRO CG C 27.614 0.000 1 282 227 29 PRO CD C 50.910 0.000 1 283 228 30 ALA H H 8.356 0.000 1 284 228 30 ALA HA H 4.264 0.000 1 285 228 30 ALA HB H 1.320 0.004 1 286 228 30 ALA C C 177.523 0.000 1 287 228 30 ALA CA C 52.829 0.000 1 288 228 30 ALA CB C 19.646 0.000 1 289 228 30 ALA N N 123.407 0.000 1 290 229 31 PHE H H 8.096 0.000 1 291 229 31 PHE HA H 4.605 0.000 1 292 229 31 PHE HB2 H 3.090 0.000 1 293 229 31 PHE HD1 H 7.237 0.007 1 294 229 31 PHE HD2 H 7.237 0.007 1 295 229 31 PHE HE1 H 7.329 0.000 1 296 229 31 PHE HE2 H 7.329 0.000 1 297 229 31 PHE C C 175.503 0.000 1 298 229 31 PHE CA C 57.722 0.000 1 299 229 31 PHE CB C 39.809 0.000 1 300 229 31 PHE CD1 C 132.047 0.000 1 301 229 31 PHE CE1 C 131.789 0.000 1 302 229 31 PHE N N 118.876 0.000 1 303 230 32 ARG H H 8.109 0.000 1 304 230 32 ARG HA H 4.289 0.000 1 305 230 32 ARG HB2 H 1.700 0.000 2 306 230 32 ARG HB3 H 1.795 0.000 2 307 230 32 ARG HG2 H 1.550 0.000 1 308 230 32 ARG HG3 H 1.550 0.000 1 309 230 32 ARG HD2 H 3.160 0.003 1 310 230 32 ARG HD3 H 3.160 0.003 1 311 230 32 ARG C C 175.762 0.000 1 312 230 32 ARG CA C 56.062 0.000 1 313 230 32 ARG CB C 31.560 0.000 1 314 230 32 ARG CG C 27.307 0.000 1 315 230 32 ARG CD C 43.485 0.000 1 316 230 32 ARG N N 123.120 0.000 1 317 231 33 GLU H H 8.460 0.000 1 318 231 33 GLU HA H 4.220 0.000 1 319 231 33 GLU HB2 H 2.057 0.001 1 320 231 33 GLU HB3 H 2.057 0.001 1 321 231 33 GLU HG2 H 2.291 0.007 1 322 231 33 GLU HG3 H 2.291 0.007 1 323 231 33 GLU C C 176.666 0.000 1 324 231 33 GLU CA C 57.099 0.000 1 325 231 33 GLU CB C 30.529 0.000 1 326 231 33 GLU CG C 36.830 0.000 1 327 231 33 GLU N N 122.701 0.000 1 328 232 34 GLU H H 8.597 0.000 1 329 232 34 GLU HA H 4.274 0.000 1 330 232 34 GLU HB2 H 1.950 0.000 1 331 232 34 GLU HB3 H 1.950 0.000 1 332 232 34 GLU HG2 H 2.284 0.000 1 333 232 34 GLU HG3 H 2.284 0.000 1 334 232 34 GLU C C 176.462 0.000 1 335 232 34 GLU CA C 57.282 0.000 1 336 232 34 GLU CB C 30.415 0.000 1 337 232 34 GLU CG C 36.372 0.000 1 338 232 34 GLU N N 122.102 0.000 1 339 233 35 ASN H H 8.443 0.000 1 340 233 35 ASN HA H 4.685 0.005 1 341 233 35 ASN HB2 H 2.770 0.000 1 342 233 35 ASN HB3 H 2.770 0.000 1 343 233 35 ASN C C 175.196 0.000 1 344 233 35 ASN CA C 53.541 0.058 1 345 233 35 ASN CB C 39.351 0.000 1 346 233 35 ASN N N 119.428 0.000 1 347 234 36 ALA H H 8.245 0.000 1 348 234 36 ALA HA H 4.255 0.005 1 349 234 36 ALA HB H 1.345 0.000 1 350 234 36 ALA C C 177.460 0.000 1 351 234 36 ALA CA C 53.207 0.000 1 352 234 36 ALA CB C 19.531 0.000 1 353 234 36 ALA N N 124.288 0.000 1 354 235 37 ASN H H 8.294 0.000 1 355 235 37 ASN HA H 4.656 0.004 1 356 235 37 ASN HB2 H 2.767 0.000 2 357 235 37 ASN HB3 H 2.683 0.000 2 358 235 37 ASN HD21 H 7.570 0.000 2 359 235 37 ASN HD22 H 6.915 0.000 2 360 235 37 ASN C C 175.055 0.000 1 361 235 37 ASN CA C 53.622 0.000 1 362 235 37 ASN CB C 39.236 0.000 1 363 235 37 ASN N N 116.895 0.000 1 364 236 38 PHE H H 8.048 0.000 1 365 236 38 PHE HA H 4.626 0.000 1 366 236 38 PHE HB2 H 3.195 0.000 2 367 236 38 PHE HB3 H 3.040 0.000 2 368 236 38 PHE HD1 H 7.253 0.000 1 369 236 38 PHE HD2 H 7.253 0.000 1 370 236 38 PHE HE1 H 7.376 0.000 1 371 236 38 PHE HE2 H 7.376 0.000 1 372 236 38 PHE C C 175.487 0.000 1 373 236 38 PHE CA C 58.075 0.000 1 374 236 38 PHE CB C 39.580 0.000 1 375 236 38 PHE CD1 C 131.789 0.000 1 376 236 38 PHE CE1 C 131.789 0.000 1 377 236 38 PHE N N 120.124 0.000 1 378 237 39 ASN H H 8.319 0.000 1 379 237 39 ASN HA H 4.706 0.000 1 380 237 39 ASN HB2 H 2.840 0.000 2 381 237 39 ASN HB3 H 2.710 0.000 2 382 237 39 ASN C C 173.978 0.000 1 383 237 39 ASN CA C 53.622 0.000 1 384 237 39 ASN CB C 39.279 0.000 1 385 237 39 ASN N N 120.389 0.000 1 386 238 40 LYS H H 7.775 0.000 1 387 238 40 LYS HA H 4.148 0.000 1 388 238 40 LYS HB2 H 1.829 0.000 2 389 238 40 LYS HB3 H 1.713 0.000 2 390 238 40 LYS HG2 H 1.388 0.000 1 391 238 40 LYS HG3 H 1.388 0.000 1 392 238 40 LYS HD2 H 1.664 0.000 1 393 238 40 LYS HD3 H 1.664 0.000 1 394 238 40 LYS HE2 H 2.983 0.000 1 395 238 40 LYS HE3 H 2.983 0.000 1 396 238 40 LYS CA C 58.028 0.000 1 397 238 40 LYS CB C 33.779 0.000 1 398 238 40 LYS CG C 25.025 0.000 1 399 238 40 LYS CD C 29.231 0.000 1 400 238 40 LYS CE C 42.497 0.000 1 401 238 40 LYS N N 126.311 0.000 1 stop_ save_