data_15637 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of SDF1 in complex with the CXCR4 N-terminus containing sulfotyrosines at postitions 7, 12 and 21 ; _BMRB_accession_number 15637 _BMRB_flat_file_name bmr15637.str _Entry_type original _Submission_date 2008-01-24 _Accession_date 2008-01-24 _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 Volkman B. F. . 2 Veldkamp C. T. . 3 Peterson F. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1242 "13C chemical shifts" 852 "15N chemical shifts" 211 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15633 'SDF1 dimer' 15635 'CXCL12/SDF1-alpha, CXCR4 containing a sulfotyrosine' 15636 'CXCL12/SDF1-alpha, CXCR4' stop_ _Original_release_date 2008-11-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of CXCR4 sulfotyrosine recognition by the chemokine SDF-1/CXCL12' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18799424 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Veldkamp Christopher T. . 2 Seibert Christoph . . 3 Peterson Francis C. . 4 'De la Cruz' Noberto B. . 5 Haugner John C. III 6 Basnet Harihar . . 7 Sakmar Thomas P. . 8 Volkman Brian F. . stop_ _Journal_abbreviation 'Sci. Signal.' _Journal_name_full 'Science Signaling' _Journal_volume 1 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first ra4 _Page_last ra4 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CXCL12/SDF1-alpha, CXCR4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CXCL12/SDF1-alpha_1 $CXCL12_SDF1-alpha CXCR4_1 $CXCR4 CXCL12/SDF1-alpha_2 $CXCL12_SDF1-alpha CXCR4_2 $CXCR4 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_CXCL12_SDF1-alpha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CXCL12/SDF1-alpha _Molecular_mass 8188.810 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GMKPVSLSYRCPCRFFESHV ARANVKHLKILNTPNCACQI VARLKNNNRQVCIDPKLKWI QEYLEKCLNK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 LYS 4 PRO 5 VAL 6 SER 7 LEU 8 SER 9 TYR 10 ARG 11 CYS 12 PRO 13 CYS 14 ARG 15 PHE 16 PHE 17 GLU 18 SER 19 HIS 20 VAL 21 ALA 22 ARG 23 ALA 24 ASN 25 VAL 26 LYS 27 HIS 28 LEU 29 LYS 30 ILE 31 LEU 32 ASN 33 THR 34 PRO 35 ASN 36 CYS 37 ALA 38 CYS 39 GLN 40 ILE 41 VAL 42 ALA 43 ARG 44 LEU 45 LYS 46 ASN 47 ASN 48 ASN 49 ARG 50 GLN 51 VAL 52 CYS 53 ILE 54 ASP 55 PRO 56 LYS 57 LEU 58 LYS 59 TRP 60 ILE 61 GLN 62 GLU 63 TYR 64 LEU 65 GLU 66 LYS 67 CYS 68 LEU 69 ASN 70 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15633 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 8.49e-43 BMRB 15635 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 8.49e-43 BMRB 15636 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 8.49e-43 BMRB 16142 CXCL12/SDF1-alpha 100.00 70 97.14 97.14 4.86e-41 BMRB 16143 CXCL12/SDF1-alpha 100.00 70 97.14 97.14 4.86e-41 PDB 1QG7 "Stroma Cell-derived Factor-1alpha (sdf-1alpha)" 95.71 67 97.01 97.01 2.21e-38 PDB 1SDF "Solution Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), Nmr, Minimized Average Structure" 95.71 67 97.01 97.01 2.21e-38 PDB 2J7Z "Crystal Structure Of Recombinant Human Stromal Cell-Derived Factor-1alpha" 97.14 68 97.06 97.06 6.08e-39 PDB 2K01 "Structure Of A Locked Sdf1 Dimer" 100.00 70 100.00 100.00 8.49e-43 PDB 2K03 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing A Sulfotyrosine At Postition 21" 100.00 70 100.00 100.00 8.49e-43 PDB 2K04 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing No Sulfotyrosines" 100.00 70 100.00 100.00 8.49e-43 PDB 2K05 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing Sulfotyrosines At Postitions 7, 12 And 21" 100.00 70 100.00 100.00 8.49e-43 PDB 2KEC "Structure Of Sdf-1CXCL12" 100.00 70 97.14 97.14 4.86e-41 PDB 2KED "Structure Of Sdf-1CXCL12" 100.00 70 97.14 97.14 4.86e-41 PDB 2SDF "Solution Nmr Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), 30 Structures" 95.71 67 97.01 97.01 2.21e-38 PDB 3HP3 "Crystal Structure Of Cxcl12" 97.14 68 97.06 97.06 2.87e-39 PDB 4UAI "Crystal Structure Of Cxcl12 In Complex With Inhibitor" 97.14 68 97.06 97.06 6.08e-39 DBJ BAA28601 "stromal cell-derived factor-1 a [Felis catus]" 97.14 89 97.06 97.06 1.50e-39 DBJ BAA28602 "stromal cell-derived factor-1 b [Felis catus]" 97.14 93 97.06 97.06 1.46e-39 DBJ BAF85317 "unnamed protein product [Homo sapiens]" 97.14 89 97.06 97.06 2.04e-39 DBJ BAG11056 "stromal cell-derived factor 1 precursor [synthetic construct]" 97.14 137 97.06 97.06 2.01e-39 DBJ BAG34757 "unnamed protein product [Homo sapiens]" 97.14 93 97.06 97.06 1.83e-39 EMBL CAG29279 "CXCL12 [Homo sapiens]" 97.14 89 97.06 97.06 2.04e-39 GB AAA97434 "cytokine SDF-1-beta [Homo sapiens]" 97.14 93 97.06 97.06 1.83e-39 GB AAB39332 "pre-B cell stimulating factor homologue [Homo sapiens]" 97.14 93 97.06 97.06 1.83e-39 GB AAB39333 "pre-B cell stimulating factor homologue [Homo sapiens]" 97.14 89 97.06 97.06 2.04e-39 GB AAB40516 "intercrine-alpha [Homo sapiens]" 97.14 89 97.06 97.06 2.04e-39 GB AAH39893 "Chemokine (C-X-C motif) ligand 12 (stromal cell-derived factor 1) [Homo sapiens]" 97.14 89 97.06 97.06 2.04e-39 REF NP_000600 "stromal cell-derived factor 1 isoform beta precursor [Homo sapiens]" 97.14 93 97.06 97.06 1.83e-39 REF NP_001009847 "stromal cell-derived factor 1 precursor [Felis catus]" 97.14 93 97.06 97.06 1.46e-39 REF NP_001028106 "stromal cell-derived factor 1 precursor [Macaca mulatta]" 97.14 89 97.06 97.06 1.83e-39 REF NP_001029058 "stromal cell-derived factor 1 isoform gamma precursor [Homo sapiens]" 97.14 119 97.06 97.06 7.96e-40 REF NP_001171605 "stromal cell-derived factor 1 isoform delta precursor [Homo sapiens]" 95.71 140 97.01 97.01 6.93e-38 SP O62657 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; Flags: Precursor" 97.14 93 97.06 97.06 1.46e-39 SP P48061 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; Short=hSDF-1; AltName: Full=C-X-C motif chemokine 12; AltName: Full=I" 97.14 93 97.06 97.06 1.83e-39 stop_ save_ save_CXCR4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CXCR4 _Molecular_mass 4518.798 _Mol_thiol_state 'not present' _Details . _Residue_count 40 _Mol_residue_sequence ; GSMEGISIXTSDNXTEEMGS GDXDSMKEPAFREENANFNK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 GLU 5 GLY 6 ILE 7 SER 8 ILE 9 TYS 10 THR 11 SER 12 ASP 13 ASN 14 TYS 15 THR 16 GLU 17 GLU 18 MET 19 GLY 20 SER 21 GLY 22 ASP 23 TYS 24 ASP 25 SER 26 MET 27 LYS 28 GLU 29 PRO 30 ALA 31 PHE 32 ARG 33 GLU 34 GLU 35 ASN 36 ALA 37 ASN 38 PHE 39 ASN 40 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K05 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing Sulfotyrosines At Postitions 7, 12 And 21" 100.00 40 100.00 100.00 1.18e-15 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TYS _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'SULFONATED TYROSINE' _BMRB_code . _PDB_code TYS _Standard_residue_derivative . _Molecular_mass 261.252 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:12:49 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CD1 CD1 C N 0 . ? CD2 CD2 C N 0 . ? CE1 CE1 C N 0 . ? CE2 CE2 C N 0 . ? CG CG C N 0 . ? CZ CZ C N 0 . ? HA HA H N 0 . ? HB1 HB1 H N 0 . ? HB2 HB2 H N 0 . ? HD1 HD1 H N 0 . ? HD2 HD2 H N 0 . ? HE1 HE1 H N 0 . ? HE2 HE2 H N 0 . ? HN1 HN1 H N 0 . ? HN2 HN2 H N 0 . ? HO3 HO3 H N 0 . ? HXT HXT H N 0 . ? N N N N 0 . ? O O O N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O3 O3 O N 0 . ? OH OH O N 0 . ? OXT OXT O N 0 . ? S S S N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH S ? ? DOUB S O1 ? ? DOUB S O2 ? ? SING S O3 ? ? SING O3 HO3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ 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 $CXCL12_SDF1-alpha Human 9606 Eukaryota Metazoa Homo Sapiens CXCL12 $CXCR4 Human 9606 Eukaryota Metazoa Homo Sapiens CXCR4(1-38) 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 $CXCL12_SDF1-alpha 'recombinant technology' . Excherichia coli SG13009[pREP4] pQE30-6HT $CXCR4 'recombinant technology' . Excherichia coli SG13009[pREP4] pQE30-GB1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.338 mM CXCL12 U-15N/13C (dimer concentration), 0.970 mM unlabled CXCR4, 25 mM MES(d13)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 0.338 mM '[U-100% 13C; U-100% 15N]' $assembly 0.97 mM 'natural abundance' MES(d13) 25 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.07 mM CXCR4 U-15N/13C, 0.670 mM CXCL12 unlabeled (dimer concentration), 25 mM MES(d13)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.07 mM '[U-100% 13C; U-100% 15N]' $assembly 0.67 mM 'natural abundance' MES(d13) 25 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004 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 1.3 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version 1.1.0 loop_ _Vendor _Address _Electronic_address Glaser . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ save_3D_13C-F1-filtered_13C-F3-separateded_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-F1-filtered_13C-F3-separateded_NOESY _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_(AROMATIC)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_2 save_ save_3D_13C-F1-filtered_13C-F3-separateded_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-F1-filtered_13C-F3-separateded_NOESY _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' 21 . mM pH 6.8 . pH pressure 1 . atm temperature 308 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' 3D_13C-F1-filtered_13C-F3-separateded_NOESY 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/SDF1-alpha_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 3 LYS H H 8.402 0.020 1 2 1 3 LYS N N 124.577 0.1 1 3 2 4 PRO HA H 4.510 0.004 1 4 2 4 PRO HB2 H 2.309 0.020 2 5 2 4 PRO HB3 H 1.916 0.020 2 6 2 4 PRO HD2 H 3.885 0.020 2 7 2 4 PRO HD3 H 3.659 0.020 2 8 2 4 PRO HG2 H 2.045 0.020 2 9 2 4 PRO HG3 H 2.045 0.020 2 10 2 4 PRO C C 177.132 0.1 1 11 2 4 PRO CA C 63.529 0.1 1 12 2 4 PRO CB C 32.476 0.1 1 13 2 4 PRO CD C 51.064 0.1 1 14 2 4 PRO CG C 27.775 0.1 1 15 3 5 VAL H H 8.201 0.020 1 16 3 5 VAL HA H 4.140 0.020 1 17 3 5 VAL HB H 2.108 0.020 1 18 3 5 VAL HG1 H 0.988 0.020 2 19 3 5 VAL HG2 H 0.988 0.020 2 20 3 5 VAL C C 176.423 0.1 1 21 3 5 VAL CA C 62.873 0.1 1 22 3 5 VAL CB C 33.455 0.1 1 23 3 5 VAL CG1 C 21.324 0.1 1 24 3 5 VAL N N 120.488 0.1 1 25 4 6 SER H H 8.276 0.020 1 26 4 6 SER HA H 4.487 0.020 1 27 4 6 SER HB2 H 3.857 0.020 2 28 4 6 SER HB3 H 3.857 0.020 2 29 4 6 SER C C 174.687 0.1 1 30 4 6 SER CA C 58.375 0.1 1 31 4 6 SER CB C 64.295 0.1 1 32 4 6 SER N N 119.000 0.1 1 33 5 7 LEU H H 8.238 0.020 1 34 5 7 LEU HA H 4.397 0.020 1 35 5 7 LEU HB2 H 1.605 0.020 2 36 5 7 LEU HB3 H 1.605 0.020 2 37 5 7 LEU HD1 H 0.926 0.020 2 38 5 7 LEU C C 177.406 0.1 1 39 5 7 LEU CA C 55.766 0.1 1 40 5 7 LEU CB C 43.132 0.1 1 41 5 7 LEU CD1 C 25.588 0.1 1 42 5 7 LEU N N 124.704 0.1 1 43 6 8 SER H H 8.148 0.020 1 44 6 8 SER HA H 4.438 0.020 1 45 6 8 SER HB2 H 3.816 0.020 2 46 6 8 SER HB3 H 3.816 0.020 2 47 6 8 SER C C 174.321 0.1 1 48 6 8 SER CA C 58.718 0.1 1 49 6 8 SER CB C 64.295 0.1 1 50 6 8 SER N N 115.960 0.1 1 51 7 9 TYR H H 7.915 0.020 1 52 7 9 TYR HA H 4.585 0.020 1 53 7 9 TYR HB2 H 3.085 0.020 2 54 7 9 TYR HB3 H 2.945 0.020 2 55 7 9 TYR HD1 H 7.112 0.020 1 56 7 9 TYR HD2 H 7.112 0.020 1 57 7 9 TYR HE1 H 6.835 0.020 1 58 7 9 TYR HE2 H 6.835 0.020 1 59 7 9 TYR C C 175.532 0.1 1 60 7 9 TYR CA C 58.335 0.1 1 61 7 9 TYR CB C 39.474 0.1 1 62 7 9 TYR CD1 C 133.600 0.1 1 63 7 9 TYR CE1 C 118.588 0.1 1 64 7 9 TYR N N 121.884 0.1 1 65 8 10 ARG H H 8.117 0.020 1 66 8 10 ARG HA H 4.337 0.020 1 67 8 10 ARG HB2 H 1.837 0.020 2 68 8 10 ARG HB3 H 1.737 0.002 2 69 8 10 ARG HD2 H 3.167 0.020 2 70 8 10 ARG HD3 H 3.167 0.020 2 71 8 10 ARG HG2 H 1.539 0.020 2 72 8 10 ARG HG3 H 1.539 0.020 2 73 8 10 ARG C C 175.898 0.1 1 74 8 10 ARG CA C 56.048 0.1 1 75 8 10 ARG CB C 31.492 0.1 1 76 8 10 ARG CD C 43.957 0.1 1 77 8 10 ARG CG C 27.307 0.1 1 78 8 10 ARG N N 121.977 0.1 1 79 9 11 CYS H H 8.127 0.020 1 80 9 11 CYS HA H 4.984 0.020 1 81 9 11 CYS HB2 H 3.164 0.020 2 82 9 11 CYS HB3 H 2.737 0.020 2 83 9 11 CYS C C 177.771 0.1 1 84 9 11 CYS CA C 53.192 0.1 1 85 9 11 CYS CB C 40.897 0.1 1 86 9 11 CYS N N 121.209 0.1 1 87 10 12 PRO HA H 4.321 0.020 1 88 10 12 PRO HB2 H 2.318 0.020 2 89 10 12 PRO HB3 H 1.883 0.020 2 90 10 12 PRO HD2 H 3.865 0.020 2 91 10 12 PRO HD3 H 3.865 0.020 2 92 10 12 PRO HG2 H 2.031 0.020 2 93 10 12 PRO HG3 H 2.031 0.020 2 94 10 12 PRO CA C 65.478 0.1 1 95 10 12 PRO CB C 32.904 0.1 1 96 10 12 PRO CD C 51.251 0.1 1 97 10 12 PRO CG C 27.900 0.1 1 98 11 13 CYS H H 8.633 0.001 1 99 11 13 CYS C C 174.618 0.1 1 100 11 13 CYS N N 114.595 0.1 1 101 12 14 ARG H H 8.236 0.020 1 102 12 14 ARG HA H 4.067 0.020 1 103 12 14 ARG HB2 H 1.572 0.020 2 104 12 14 ARG HB3 H 1.572 0.020 2 105 12 14 ARG HD2 H 3.062 0.020 2 106 12 14 ARG HD3 H 3.062 0.020 2 107 12 14 ARG HG2 H 1.331 0.020 2 108 12 14 ARG HG3 H 1.295 0.020 2 109 12 14 ARG C C 175.098 0.1 1 110 12 14 ARG CA C 57.370 0.1 1 111 12 14 ARG CB C 31.631 0.1 1 112 12 14 ARG CD C 43.865 0.1 1 113 12 14 ARG CG C 27.227 0.1 1 114 12 14 ARG N N 122.779 0.1 1 115 13 15 PHE H H 7.571 0.020 1 116 13 15 PHE HA H 4.510 0.020 1 117 13 15 PHE HB2 H 3.084 0.020 2 118 13 15 PHE HB3 H 2.807 0.020 2 119 13 15 PHE HD1 H 7.224 0.005 1 120 13 15 PHE HD2 H 7.224 0.005 1 121 13 15 PHE HE1 H 7.326 0.020 1 122 13 15 PHE HE2 H 7.326 0.020 1 123 13 15 PHE C C 174.162 0.1 1 124 13 15 PHE CA C 56.289 0.1 1 125 13 15 PHE CB C 41.320 0.1 1 126 13 15 PHE CD1 C 132.565 0.1 1 127 13 15 PHE CE1 C 132.047 0.1 1 128 13 15 PHE N N 116.797 0.1 1 129 14 16 PHE H H 8.084 0.020 1 130 14 16 PHE HA H 4.767 0.020 1 131 14 16 PHE HB2 H 2.898 0.020 2 132 14 16 PHE HB3 H 2.775 0.020 2 133 14 16 PHE HD1 H 7.022 0.020 1 134 14 16 PHE HD2 H 7.022 0.020 1 135 14 16 PHE HE1 H 7.324 0.020 1 136 14 16 PHE HE2 H 7.324 0.020 1 137 14 16 PHE C C 175.441 0.1 1 138 14 16 PHE CA C 55.767 0.1 1 139 14 16 PHE CB C 41.320 0.1 1 140 14 16 PHE CD1 C 132.047 0.1 1 141 14 16 PHE CE1 C 131.789 0.1 1 142 14 16 PHE N N 118.930 0.1 1 143 15 17 GLU H H 8.815 0.020 1 144 15 17 GLU HA H 4.579 0.020 1 145 15 17 GLU HB2 H 2.000 0.020 2 146 15 17 GLU HB3 H 2.155 0.020 2 147 15 17 GLU HG2 H 2.392 0.020 2 148 15 17 GLU HG3 H 2.320 0.020 2 149 15 17 GLU C C 176.857 0.1 1 150 15 17 GLU CA C 56.289 0.1 1 151 15 17 GLU CB C 31.173 0.1 1 152 15 17 GLU CG C 36.818 0.1 1 153 15 17 GLU N N 122.929 0.1 1 154 16 18 SER H H 8.751 0.005 1 155 16 18 SER HA H 4.762 0.006 1 156 16 18 SER HB2 H 3.911 0.020 2 157 16 18 SER HB3 H 3.782 0.020 2 158 16 18 SER C C 177.497 0.1 1 159 16 18 SER CA C 59.328 0.1 1 160 16 18 SER CB C 64.515 0.1 1 161 16 18 SER N N 118.860 0.1 1 162 17 19 HIS H H 8.761 0.020 1 163 17 19 HIS HA H 4.832 0.020 1 164 17 19 HIS HB2 H 3.203 0.020 2 165 17 19 HIS HB3 H 3.203 0.020 2 166 17 19 HIS HD2 H 7.090 0.002 1 167 17 19 HIS HE1 H 7.836 0.020 1 168 17 19 HIS C C 174.618 0.1 1 169 17 19 HIS CA C 56.449 0.1 1 170 17 19 HIS CB C 30.214 0.1 1 171 17 19 HIS CD2 C 120.400 0.1 1 172 17 19 HIS CE1 C 138.518 0.1 1 173 17 19 HIS N N 120.535 0.1 1 174 18 20 VAL H H 7.085 0.020 1 175 18 20 VAL HA H 4.160 0.020 1 176 18 20 VAL HB H 1.936 0.020 1 177 18 20 VAL HG1 H 0.899 0.020 2 178 18 20 VAL HG2 H 0.899 0.020 2 179 18 20 VAL C C 174.436 0.1 1 180 18 20 VAL CA C 62.167 0.1 1 181 18 20 VAL CB C 34.426 0.1 1 182 18 20 VAL CG1 C 22.445 0.1 1 183 18 20 VAL N N 120.872 0.1 1 184 19 21 ALA H H 8.521 0.001 1 185 19 21 ALA HA H 4.367 0.020 1 186 19 21 ALA HB H 1.358 0.020 1 187 19 21 ALA C C 177.657 0.1 1 188 19 21 ALA CA C 51.193 0.1 1 189 19 21 ALA CB C 19.790 0.1 1 190 19 21 ALA N N 131.339 0.1 1 191 20 22 ARG H H 7.790 0.001 1 192 20 22 ARG HA H 2.451 0.020 1 193 20 22 ARG HB2 H 1.043 0.020 2 194 20 22 ARG HB3 H 0.410 0.020 2 195 20 22 ARG HD2 H 2.897 0.002 2 196 20 22 ARG HD3 H 2.897 0.002 2 197 20 22 ARG HG2 H 1.162 0.020 2 198 20 22 ARG HG3 H 0.828 0.020 2 199 20 22 ARG C C 178.365 0.1 1 200 20 22 ARG CA C 59.379 0.1 1 201 20 22 ARG CB C 29.572 0.1 1 202 20 22 ARG CD C 44.132 0.1 1 203 20 22 ARG CG C 26.984 0.1 1 204 20 22 ARG N N 124.365 0.1 1 205 21 23 ALA H H 8.120 0.020 1 206 21 23 ALA HA H 4.060 0.020 1 207 21 23 ALA HB H 1.293 0.020 1 208 21 23 ALA C C 178.000 0.1 1 209 21 23 ALA CA C 54.100 0.1 1 210 21 23 ALA CB C 18.713 0.1 1 211 21 23 ALA N N 117.156 0.1 1 212 22 24 ASN H H 7.707 0.008 1 213 22 24 ASN HA H 5.010 0.003 1 214 22 24 ASN HB2 H 3.087 0.020 2 215 22 24 ASN HB3 H 2.663 0.020 2 216 22 24 ASN HD21 H 7.590 0.020 2 217 22 24 ASN HD22 H 7.089 0.020 2 218 22 24 ASN C C 174.938 0.1 1 219 22 24 ASN CA C 52.869 0.1 1 220 22 24 ASN CB C 40.573 0.1 1 221 22 24 ASN N N 112.819 0.1 1 222 22 24 ASN ND2 N 111.993 0.019 1 223 23 25 VAL H H 7.489 0.020 1 224 23 25 VAL HA H 4.888 0.020 1 225 23 25 VAL HB H 1.743 0.020 1 226 23 25 VAL HG1 H 0.899 0.020 2 227 23 25 VAL HG2 H 0.744 0.020 2 228 23 25 VAL C C 175.829 0.1 1 229 23 25 VAL CA C 59.870 0.1 1 230 23 25 VAL CB C 35.396 0.1 1 231 23 25 VAL CG1 C 22.432 0.1 1 232 23 25 VAL CG2 C 21.807 0.1 1 233 23 25 VAL N N 119.721 0.1 1 234 24 26 LYS H H 9.480 0.008 1 235 24 26 LYS HA H 4.353 0.004 1 236 24 26 LYS HB2 H 1.690 0.020 2 237 24 26 LYS HB3 H 1.307 0.020 2 238 24 26 LYS HD2 H 1.659 0.020 2 239 24 26 LYS HD3 H 1.659 0.020 2 240 24 26 LYS HE2 H 3.031 0.020 2 241 24 26 LYS HE3 H 3.031 0.020 2 242 24 26 LYS HG2 H 1.398 0.020 2 243 24 26 LYS HG3 H 1.343 0.020 2 244 24 26 LYS C C 176.606 0.1 1 245 24 26 LYS CA C 58.977 0.1 1 246 24 26 LYS CB C 34.567 0.1 1 247 24 26 LYS CD C 30.359 0.1 1 248 24 26 LYS CE C 42.191 0.1 1 249 24 26 LYS CG C 25.759 0.1 1 250 24 26 LYS N N 127.843 0.1 1 251 25 27 HIS H H 7.237 0.003 1 252 25 27 HIS HA H 4.979 0.020 1 253 25 27 HIS HB2 H 3.633 0.020 2 254 25 27 HIS HB3 H 3.093 0.020 2 255 25 27 HIS HD2 H 6.608 0.020 1 256 25 27 HIS HE1 H 7.804 0.020 1 257 25 27 HIS C C 178.434 0.1 1 258 25 27 HIS CA C 55.406 0.1 1 259 25 27 HIS CB C 32.480 0.1 1 260 25 27 HIS CD2 C 123.763 0.1 1 261 25 27 HIS CE1 C 138.518 0.1 1 262 25 27 HIS N N 109.556 0.1 1 263 26 28 LEU H H 8.189 0.002 1 264 26 28 LEU HA H 5.190 0.020 1 265 26 28 LEU HB2 H 1.708 0.020 2 266 26 28 LEU HB3 H 1.259 0.020 2 267 26 28 LEU HD1 H 0.565 0.020 2 268 26 28 LEU HD2 H 0.785 0.020 2 269 26 28 LEU HG H 1.491 0.020 1 270 26 28 LEU C C 175.510 0.1 1 271 26 28 LEU CA C 53.480 0.1 1 272 26 28 LEU CB C 45.235 0.1 1 273 26 28 LEU CD1 C 26.013 0.1 1 274 26 28 LEU CD2 C 24.187 0.1 1 275 26 28 LEU CG C 26.653 0.1 1 276 26 28 LEU N N 117.260 0.1 1 277 27 29 LYS H H 9.572 0.005 1 278 27 29 LYS HA H 5.372 0.020 1 279 27 29 LYS HB2 H 1.553 0.020 2 280 27 29 LYS HB3 H 1.553 0.020 2 281 27 29 LYS HD2 H 1.032 0.020 2 282 27 29 LYS HD3 H 0.991 0.020 2 283 27 29 LYS HE2 H 2.555 0.020 2 284 27 29 LYS HE3 H 2.421 0.020 2 285 27 29 LYS HG2 H 1.010 0.020 2 286 27 29 LYS HG3 H 1.255 0.020 2 287 27 29 LYS C C 174.801 0.1 1 288 27 29 LYS CA C 55.165 0.1 1 289 27 29 LYS CB C 35.253 0.1 1 290 27 29 LYS CD C 29.925 0.1 1 291 27 29 LYS CE C 41.867 0.1 1 292 27 29 LYS CG C 25.559 0.1 1 293 27 29 LYS N N 123.488 0.1 1 294 28 30 ILE H H 9.136 0.005 1 295 28 30 ILE HA H 4.924 0.003 1 296 28 30 ILE HB H 1.847 0.020 1 297 28 30 ILE HD1 H 0.784 0.020 1 298 28 30 ILE HG12 H 1.509 0.020 2 299 28 30 ILE HG13 H 1.509 0.020 2 300 28 30 ILE HG2 H 0.948 0.020 1 301 28 30 ILE C C 176.949 0.1 1 302 28 30 ILE CA C 60.542 0.1 1 303 28 30 ILE CB C 39.600 0.1 1 304 28 30 ILE CD1 C 14.041 0.1 1 305 28 30 ILE CG1 C 27.631 0.1 1 306 28 30 ILE CG2 C 18.698 0.1 1 307 28 30 ILE N N 123.846 0.1 1 308 29 31 LEU H H 8.805 0.020 1 309 29 31 LEU HA H 4.535 0.020 1 310 29 31 LEU HB2 H 2.338 0.020 2 311 29 31 LEU HB3 H 1.958 0.003 2 312 29 31 LEU HD1 H 0.877 0.020 2 313 29 31 LEU HD2 H 0.835 0.016 2 314 29 31 LEU C C 176.012 0.1 1 315 29 31 LEU CA C 55.366 0.1 1 316 29 31 LEU CB C 43.180 0.1 1 317 29 31 LEU CD1 C 25.808 0.1 1 318 29 31 LEU CD2 C 23.425 0.1 1 319 29 31 LEU N N 128.649 0.1 1 320 30 32 ASN H H 8.216 0.006 1 321 30 32 ASN HA H 5.005 0.020 1 322 30 32 ASN HB2 H 2.907 0.020 2 323 30 32 ASN HB3 H 2.368 0.020 2 324 30 32 ASN HD21 H 7.640 0.020 2 325 30 32 ASN HD22 H 6.235 0.020 2 326 30 32 ASN C C 174.664 0.1 1 327 30 32 ASN CA C 52.517 0.1 1 328 30 32 ASN CB C 38.776 0.1 1 329 30 32 ASN N N 120.791 0.1 1 330 30 32 ASN ND2 N 111.738 0.1 1 331 31 33 THR H H 7.883 0.020 1 332 31 33 THR HA H 4.842 0.002 1 333 31 33 THR HB H 4.219 0.020 1 334 31 33 THR HG2 H 1.148 0.020 1 335 31 33 THR CA C 58.369 0.1 1 336 31 33 THR CB C 70.018 0.1 1 337 31 33 THR CG2 C 22.130 0.1 1 338 31 33 THR N N 115.811 0.1 1 339 32 34 PRO HA H 4.317 0.020 1 340 32 34 PRO HB2 H 1.866 0.020 2 341 32 34 PRO HB3 H 2.322 0.020 2 342 32 34 PRO HD2 H 3.777 0.004 2 343 32 34 PRO HD3 H 3.777 0.004 2 344 32 34 PRO HG2 H 2.020 0.020 2 345 32 34 PRO HG3 H 2.020 0.020 2 346 32 34 PRO CA C 65.164 0.1 1 347 32 34 PRO CB C 32.484 0.1 1 348 32 34 PRO CD C 51.251 0.1 1 349 32 34 PRO CG C 27.631 0.1 1 350 33 35 ASN H H 8.259 0.020 1 351 33 35 ASN HA H 4.651 0.020 1 352 33 35 ASN HB2 H 2.770 0.020 2 353 33 35 ASN HB3 H 2.770 0.020 2 354 33 35 ASN HD21 H 7.538 0.020 2 355 33 35 ASN HD22 H 6.813 0.020 2 356 33 35 ASN C C 174.710 0.1 1 357 33 35 ASN CA C 54.532 0.1 1 358 33 35 ASN CB C 39.167 0.1 1 359 33 35 ASN N N 120.081 0.1 1 360 33 35 ASN ND2 N 112.472 0.1 1 361 34 36 CYS H H 7.569 0.005 1 362 34 36 CYS HA H 4.675 0.020 1 363 34 36 CYS HB2 H 3.119 0.020 2 364 34 36 CYS HB3 H 3.017 0.020 2 365 34 36 CYS C C 173.865 0.1 1 366 34 36 CYS CA C 55.447 0.1 1 367 34 36 CYS CB C 45.228 0.1 1 368 34 36 CYS N N 117.076 0.1 1 369 35 37 ALA H H 8.472 0.020 1 370 35 37 ALA HA H 4.223 0.020 1 371 35 37 ALA HB H 1.442 0.020 1 372 35 37 ALA C C 176.423 0.1 1 373 35 37 ALA CA C 53.537 0.1 1 374 35 37 ALA CB C 19.202 0.1 1 375 35 37 ALA N N 125.153 0.1 1 376 36 38 CYS H H 8.316 0.002 1 377 36 38 CYS HA H 4.196 0.020 1 378 36 38 CYS HB2 H 3.462 0.020 2 379 36 38 CYS HB3 H 2.636 0.020 2 380 36 38 CYS C C 173.705 0.1 1 381 36 38 CYS CA C 58.616 0.1 1 382 36 38 CYS CB C 45.705 0.1 1 383 36 38 CYS N N 118.837 0.1 1 384 37 39 GLN H H 8.928 0.001 1 385 37 39 GLN HA H 4.596 0.020 1 386 37 39 GLN HB2 H 2.304 0.020 2 387 37 39 GLN HB3 H 2.304 0.020 2 388 37 39 GLN HE21 H 7.236 0.007 2 389 37 39 GLN HE22 H 6.863 0.007 2 390 37 39 GLN HG2 H 2.557 0.020 2 391 37 39 GLN HG3 H 2.557 0.020 2 392 37 39 GLN C C 173.636 0.1 1 393 37 39 GLN CA C 54.603 0.1 1 394 37 39 GLN CB C 31.761 0.1 1 395 37 39 GLN CG C 34.722 0.1 1 396 37 39 GLN N N 128.567 0.1 1 397 37 39 GLN NE2 N 112.756 0.006 1 398 38 40 ILE H H 8.851 0.020 1 399 38 40 ILE HA H 5.087 0.020 1 400 38 40 ILE HB H 1.781 0.020 1 401 38 40 ILE HD1 H 0.709 0.020 1 402 38 40 ILE HG12 H 1.808 0.020 2 403 38 40 ILE HG13 H 1.808 0.020 2 404 38 40 ILE HG2 H 0.741 0.020 1 405 38 40 ILE C C 174.390 0.1 1 406 38 40 ILE CA C 60.582 0.1 1 407 38 40 ILE CB C 40.048 0.1 1 408 38 40 ILE CD1 C 14.029 0.1 1 409 38 40 ILE CG1 C 28.278 0.1 1 410 38 40 ILE CG2 C 19.218 0.1 1 411 38 40 ILE N N 123.962 0.1 1 412 39 41 VAL H H 9.090 0.020 1 413 39 41 VAL HA H 4.822 0.020 1 414 39 41 VAL HB H 2.161 0.020 1 415 39 41 VAL HG1 H 0.744 0.020 2 416 39 41 VAL HG2 H 0.938 0.020 2 417 39 41 VAL C C 175.487 0.1 1 418 39 41 VAL CA C 59.980 0.1 1 419 39 41 VAL CB C 35.868 0.1 1 420 39 41 VAL CG1 C 21.783 0.1 1 421 39 41 VAL CG2 C 21.797 0.1 1 422 39 41 VAL N N 126.354 0.1 1 423 40 42 ALA H H 9.513 0.020 1 424 40 42 ALA HA H 5.137 0.020 1 425 40 42 ALA HB H 1.322 0.020 1 426 40 42 ALA C C 175.944 0.1 1 427 40 42 ALA CA C 50.591 0.1 1 428 40 42 ALA CB C 22.432 0.1 1 429 40 42 ALA N N 128.406 0.1 1 430 41 43 ARG H H 7.720 0.004 1 431 41 43 ARG HA H 4.959 0.020 1 432 41 43 ARG HB2 H 1.454 0.020 2 433 41 43 ARG HB3 H 1.454 0.020 2 434 41 43 ARG HD2 H 3.110 0.020 2 435 41 43 ARG HD3 H 3.110 0.020 2 436 41 43 ARG HG2 H 1.379 0.020 2 437 41 43 ARG HG3 H 1.379 0.020 2 438 41 43 ARG C C 175.510 0.1 1 439 41 43 ARG CA C 54.162 0.1 1 440 41 43 ARG CB C 31.200 0.1 1 441 41 43 ARG CD C 42.838 0.1 1 442 41 43 ARG CG C 27.631 0.1 1 443 41 43 ARG N N 121.795 0.1 1 444 42 44 LEU H H 9.164 0.020 1 445 42 44 LEU HA H 5.021 0.020 1 446 42 44 LEU HB2 H 1.765 0.020 2 447 42 44 LEU HB3 H 2.207 0.020 2 448 42 44 LEU HD1 H 1.018 0.020 2 449 42 44 LEU HD2 H 0.802 0.020 2 450 42 44 LEU HG H 1.814 0.001 1 451 42 44 LEU C C 177.840 0.1 1 452 42 44 LEU CA C 54.724 0.1 1 453 42 44 LEU CB C 41.712 0.1 1 454 42 44 LEU CD1 C 26.006 0.1 1 455 42 44 LEU CD2 C 23.452 0.1 1 456 42 44 LEU CG C 27.815 0.1 1 457 42 44 LEU N N 129.087 0.1 1 458 43 45 LYS H H 8.396 0.020 1 459 43 45 LYS HA H 3.950 0.020 1 460 43 45 LYS HB2 H 1.890 0.020 2 461 43 45 LYS HB3 H 1.708 0.002 2 462 43 45 LYS HD2 H 1.656 0.020 2 463 43 45 LYS HD3 H 1.784 0.020 2 464 43 45 LYS HE2 H 3.054 0.005 2 465 43 45 LYS HE3 H 3.054 0.005 2 466 43 45 LYS HG2 H 1.320 0.020 2 467 43 45 LYS HG3 H 1.222 0.020 2 468 43 45 LYS CA C 59.016 0.1 1 469 43 45 LYS CB C 34.102 0.1 1 470 43 45 LYS CD C 29.896 0.1 1 471 43 45 LYS CG C 26.660 0.1 1 472 43 45 LYS N N 119.674 0.1 1 473 46 48 ASN HA H 4.709 0.020 1 474 46 48 ASN HB2 H 3.093 0.020 2 475 46 48 ASN HB3 H 2.773 0.020 2 476 46 48 ASN HD21 H 7.573 0.020 2 477 46 48 ASN HD22 H 6.911 0.020 2 478 46 48 ASN C C 175.098 0.1 1 479 46 48 ASN CA C 54.764 0.1 1 480 46 48 ASN CB C 39.265 0.1 1 481 46 48 ASN ND2 N 113.190 0.1 1 482 47 49 ARG H H 7.923 0.004 1 483 47 49 ARG HA H 4.368 0.020 1 484 47 49 ARG HB2 H 1.798 0.003 2 485 47 49 ARG HB3 H 1.798 0.003 2 486 47 49 ARG HD2 H 3.205 0.020 2 487 47 49 ARG HD3 H 3.149 0.020 2 488 47 49 ARG HG2 H 1.648 0.020 2 489 47 49 ARG HG3 H 1.576 0.020 2 490 47 49 ARG C C 175.601 0.1 1 491 47 49 ARG CA C 57.051 0.1 1 492 47 49 ARG CB C 32.121 0.1 1 493 47 49 ARG CD C 43.788 0.021 1 494 47 49 ARG CG C 28.500 0.1 1 495 47 49 ARG N N 119.826 0.1 1 496 48 50 GLN H H 8.547 0.006 1 497 48 50 GLN HA H 5.441 0.020 1 498 48 50 GLN HB2 H 1.988 0.020 2 499 48 50 GLN HB3 H 1.848 0.020 2 500 48 50 GLN HE21 H 7.615 0.020 2 501 48 50 GLN HE22 H 7.082 0.020 2 502 48 50 GLN HG2 H 2.435 0.020 2 503 48 50 GLN HG3 H 1.972 0.020 2 504 48 50 GLN C C 175.578 0.1 1 505 48 50 GLN CA C 55.125 0.1 1 506 48 50 GLN CB C 32.121 0.1 1 507 48 50 GLN CG C 36.035 0.1 1 508 48 50 GLN N N 120.767 0.1 1 509 48 50 GLN NE2 N 111.045 0.1 1 510 49 51 VAL H H 8.630 0.003 1 511 49 51 VAL HA H 4.826 0.020 1 512 49 51 VAL HB H 2.159 0.020 1 513 49 51 VAL HG1 H 0.730 0.020 2 514 49 51 VAL HG2 H 0.911 0.004 2 515 49 51 VAL C C 175.258 0.1 1 516 49 51 VAL CA C 59.338 0.1 1 517 49 51 VAL CB C 36.155 0.1 1 518 49 51 VAL CG1 C 22.121 0.1 1 519 49 51 VAL CG2 C 19.918 0.1 1 520 49 51 VAL N N 116.678 0.1 1 521 50 52 CYS H H 9.095 0.009 1 522 50 52 CYS HA H 5.278 0.020 1 523 50 52 CYS HB2 H 3.675 0.020 2 524 50 52 CYS HB3 H 2.932 0.020 2 525 50 52 CYS C C 174.527 0.1 1 526 50 52 CYS CA C 58.054 0.1 1 527 50 52 CYS CB C 43.162 0.1 1 528 50 52 CYS N N 124.549 0.1 1 529 51 53 ILE H H 8.485 0.009 1 530 51 53 ILE HA H 4.973 0.020 1 531 51 53 ILE HB H 1.547 0.020 1 532 51 53 ILE HD1 H 0.732 0.020 1 533 51 53 ILE HG12 H 1.364 0.020 2 534 51 53 ILE HG13 H 1.150 0.020 2 535 51 53 ILE HG2 H 0.740 0.020 1 536 51 53 ILE C C 173.019 0.1 1 537 51 53 ILE CA C 58.897 0.1 1 538 51 53 ILE CB C 42.201 0.1 1 539 51 53 ILE CD1 C 14.665 0.1 1 540 51 53 ILE CG1 C 27.986 0.028 1 541 51 53 ILE CG2 C 18.126 0.1 1 542 51 53 ILE N N 122.581 0.1 1 543 52 54 ASP H H 7.661 0.006 1 544 52 54 ASP HA H 3.611 0.020 1 545 52 54 ASP HB2 H 2.702 0.020 2 546 52 54 ASP HB3 H 2.266 0.020 2 547 52 54 ASP CA C 51.574 0.1 1 548 52 54 ASP CB C 42.515 0.1 1 549 52 54 ASP N N 125.772 0.1 1 550 53 55 PRO HA H 4.010 0.020 1 551 53 55 PRO HB2 H 1.881 0.020 2 552 53 55 PRO HB3 H 2.171 0.020 2 553 53 55 PRO HD2 H 3.420 0.020 2 554 53 55 PRO HD3 H 3.420 0.020 2 555 53 55 PRO HG2 H 1.872 0.020 2 556 53 55 PRO HG3 H 1.811 0.020 2 557 53 55 PRO C C 176.126 0.1 1 558 53 55 PRO CA C 63.993 0.1 1 559 53 55 PRO CB C 33.002 0.1 1 560 53 55 PRO CD C 51.251 0.1 1 561 53 55 PRO CG C 27.631 0.1 1 562 54 56 LYS H H 7.930 0.004 1 563 54 56 LYS HA H 3.988 0.020 1 564 54 56 LYS HB2 H 1.787 0.003 2 565 54 56 LYS HB3 H 1.747 0.020 2 566 54 56 LYS HD2 H 1.691 0.020 2 567 54 56 LYS HD3 H 1.691 0.020 2 568 54 56 LYS HE2 H 3.026 0.020 2 569 54 56 LYS HE3 H 3.026 0.020 2 570 54 56 LYS HG2 H 1.398 0.020 2 571 54 56 LYS HG3 H 1.361 0.020 2 572 54 56 LYS C C 177.931 0.1 1 573 54 56 LYS CA C 56.770 0.1 1 574 54 56 LYS CB C 32.023 0.1 1 575 54 56 LYS CD C 28.925 0.1 1 576 54 56 LYS CE C 41.868 0.1 1 577 54 56 LYS CG C 25.270 0.1 1 578 54 56 LYS N N 112.924 0.1 1 579 55 57 LEU H H 7.161 0.002 1 580 55 57 LEU HA H 4.059 0.020 1 581 55 57 LEU HB2 H 1.257 0.020 2 582 55 57 LEU HB3 H 1.050 0.020 2 583 55 57 LEU HD1 H 1.079 0.020 2 584 55 57 LEU HD2 H 1.076 0.020 2 585 55 57 LEU HG H 1.900 0.020 1 586 55 57 LEU C C 179.416 0.1 1 587 55 57 LEU CA C 56.088 0.1 1 588 55 57 LEU CB C 42.191 0.1 1 589 55 57 LEU CD1 C 26.013 0.1 1 590 55 57 LEU CD2 C 23.425 0.1 1 591 55 57 LEU CG C 27.631 0.1 1 592 55 57 LEU N N 120.593 0.1 1 593 56 58 LYS H H 8.720 0.001 1 594 56 58 LYS HA H 3.911 0.020 1 595 56 58 LYS HB2 H 2.030 0.020 2 596 56 58 LYS HB3 H 2.030 0.020 2 597 56 58 LYS HD2 H 1.833 0.020 2 598 56 58 LYS HD3 H 1.799 0.006 2 599 56 58 LYS HE2 H 3.060 0.020 2 600 56 58 LYS HE3 H 3.060 0.020 2 601 56 58 LYS HG2 H 1.608 0.020 2 602 56 58 LYS HG3 H 1.571 0.003 2 603 56 58 LYS C C 178.937 0.1 1 604 56 58 LYS CA C 60.301 0.1 1 605 56 58 LYS CB C 32.121 0.1 1 606 56 58 LYS CD C 29.576 0.1 1 607 56 58 LYS CE C 42.495 0.1 1 608 56 58 LYS CG C 25.074 0.1 1 609 56 58 LYS N N 125.479 0.1 1 610 57 59 TRP H H 7.811 0.020 1 611 57 59 TRP HA H 4.664 0.003 1 612 57 59 TRP HB2 H 3.615 0.020 2 613 57 59 TRP HB3 H 3.306 0.020 2 614 57 59 TRP HD1 H 7.743 0.009 1 615 57 59 TRP HE1 H 10.309 0.003 1 616 57 59 TRP HE3 H 7.363 0.006 1 617 57 59 TRP HH2 H 6.722 0.005 1 618 57 59 TRP HZ2 H 7.032 0.008 1 619 57 59 TRP HZ3 H 6.631 0.020 1 620 57 59 TRP C C 178.868 0.1 1 621 57 59 TRP CA C 58.897 0.1 1 622 57 59 TRP CB C 28.036 0.1 1 623 57 59 TRP CD1 C 128.682 0.1 1 624 57 59 TRP CE3 C 121.176 0.1 1 625 57 59 TRP CH2 C 124.023 0.1 1 626 57 59 TRP CZ2 C 114.182 0.1 1 627 57 59 TRP CZ3 C 121.176 0.1 1 628 57 59 TRP N N 113.433 0.1 1 629 57 59 TRP NE1 N 130.751 0.1 1 630 58 60 ILE H H 6.461 0.006 1 631 58 60 ILE HA H 3.304 0.020 1 632 58 60 ILE HB H 1.749 0.020 1 633 58 60 ILE HD1 H 0.533 0.020 1 634 58 60 ILE HG12 H -0.395 0.020 2 635 58 60 ILE HG13 H 0.126 0.020 2 636 58 60 ILE HG2 H 0.527 0.020 1 637 58 60 ILE C C 177.726 0.1 1 638 58 60 ILE CA C 64.314 0.1 1 639 58 60 ILE CB C 35.897 0.1 1 640 58 60 ILE CD1 C 16.953 0.1 1 641 58 60 ILE CG1 C 26.986 0.1 1 642 58 60 ILE CG2 C 17.277 0.1 1 643 58 60 ILE N N 124.379 0.1 1 644 59 61 GLN H H 7.624 0.004 1 645 59 61 GLN HA H 3.748 0.020 1 646 59 61 GLN HB2 H 2.264 0.020 2 647 59 61 GLN HB3 H 2.190 0.020 2 648 59 61 GLN HE21 H 7.078 0.020 2 649 59 61 GLN HE22 H 7.925 0.004 2 650 59 61 GLN HG2 H 2.381 0.020 2 651 59 61 GLN HG3 H 2.381 0.020 2 652 59 61 GLN C C 178.434 0.1 1 653 59 61 GLN CA C 59.379 0.1 1 654 59 61 GLN CB C 28.272 0.1 1 655 59 61 GLN CG C 34.102 0.1 1 656 59 61 GLN N N 119.070 0.1 1 657 59 61 GLN NE2 N 115.396 0.005 1 658 60 62 GLU H H 8.064 0.001 1 659 60 62 GLU HA H 4.083 0.020 1 660 60 62 GLU HB2 H 2.110 0.020 2 661 60 62 GLU HB3 H 2.251 0.020 2 662 60 62 GLU HG2 H 2.530 0.020 2 663 60 62 GLU HG3 H 2.284 0.020 2 664 60 62 GLU C C 179.051 0.1 1 665 60 62 GLU CA C 59.659 0.1 1 666 60 62 GLU CB C 30.457 0.1 1 667 60 62 GLU CG C 37.308 0.1 1 668 60 62 GLU N N 117.166 0.1 1 669 61 63 TYR H H 7.924 0.006 1 670 61 63 TYR HA H 4.254 0.020 1 671 61 63 TYR HB2 H 3.292 0.020 2 672 61 63 TYR HB3 H 3.445 0.001 2 673 61 63 TYR HD1 H 7.173 0.006 1 674 61 63 TYR HD2 H 7.173 0.006 1 675 61 63 TYR HE1 H 6.831 0.020 1 676 61 63 TYR HE2 H 6.831 0.020 1 677 61 63 TYR C C 178.617 0.1 1 678 61 63 TYR CA C 61.184 0.1 1 679 61 63 TYR CB C 39.461 0.1 1 680 61 63 TYR CD1 C 133.083 0.1 1 681 61 63 TYR CE1 C 118.325 0.1 1 682 61 63 TYR N N 121.271 0.1 1 683 62 64 LEU H H 8.260 0.005 1 684 62 64 LEU HA H 3.954 0.020 1 685 62 64 LEU HB2 H 1.952 0.020 2 686 62 64 LEU HB3 H 1.214 0.020 2 687 62 64 LEU HD1 H 0.698 0.020 2 688 62 64 LEU HD2 H 0.754 0.020 2 689 62 64 LEU HG H 1.925 0.020 1 690 62 64 LEU C C 179.553 0.1 1 691 62 64 LEU CA C 58.014 0.1 1 692 62 64 LEU CB C 42.191 0.1 1 693 62 64 LEU CD1 C 26.604 0.1 1 694 62 64 LEU CD2 C 23.313 0.1 1 695 62 64 LEU CG C 26.984 0.1 1 696 62 64 LEU N N 116.299 0.1 1 697 63 65 GLU H H 8.454 0.002 1 698 63 65 GLU HA H 3.840 0.020 1 699 63 65 GLU HB2 H 2.242 0.020 2 700 63 65 GLU HB3 H 2.085 0.020 2 701 63 65 GLU HG2 H 2.476 0.020 2 702 63 65 GLU HG3 H 2.253 0.020 2 703 63 65 GLU C C 179.279 0.1 1 704 63 65 GLU CA C 60.301 0.1 1 705 63 65 GLU CB C 29.870 0.1 1 706 63 65 GLU CG C 37.406 0.1 1 707 63 65 GLU N N 118.616 0.1 1 708 64 66 LYS H H 7.575 0.020 1 709 64 66 LYS HA H 4.212 0.020 1 710 64 66 LYS HB2 H 1.944 0.020 2 711 64 66 LYS HB3 H 2.017 0.001 2 712 64 66 LYS HD2 H 1.715 0.020 2 713 64 66 LYS HD3 H 1.715 0.020 2 714 64 66 LYS HE2 H 3.006 0.004 2 715 64 66 LYS HE3 H 3.006 0.004 2 716 64 66 LYS HG2 H 1.641 0.020 2 717 64 66 LYS HG3 H 1.592 0.020 2 718 64 66 LYS C C 178.457 0.1 1 719 64 66 LYS CA C 58.496 0.1 1 720 64 66 LYS CB C 32.400 0.1 1 721 64 66 LYS CD C 29.249 0.1 1 722 64 66 LYS CE C 42.838 0.1 1 723 64 66 LYS CG C 25.336 0.1 1 724 64 66 LYS N N 117.166 0.1 1 725 65 67 CYS H H 7.918 0.004 1 726 65 67 CYS HA H 4.526 0.020 1 727 65 67 CYS HB2 H 3.074 0.020 2 728 65 67 CYS HB3 H 2.980 0.020 2 729 65 67 CYS C C 174.893 0.1 1 730 65 67 CYS CA C 56.329 0.1 1 731 65 67 CYS CB C 45.235 0.1 1 732 65 67 CYS N N 115.330 0.1 1 733 66 68 LEU H H 7.559 0.002 1 734 66 68 LEU HA H 4.490 0.001 1 735 66 68 LEU HB2 H 1.738 0.020 2 736 66 68 LEU HB3 H 1.595 0.020 2 737 66 68 LEU HD1 H 0.873 0.020 2 738 66 68 LEU HD2 H 0.867 0.020 2 739 66 68 LEU HG H 1.700 0.020 1 740 66 68 LEU C C 176.812 0.1 1 741 66 68 LEU CA C 55.366 0.1 1 742 66 68 LEU CB C 43.278 0.1 1 743 66 68 LEU CD1 C 26.013 0.1 1 744 66 68 LEU CD2 C 23.998 0.1 1 745 66 68 LEU CG C 27.307 0.1 1 746 66 68 LEU N N 120.930 0.1 1 747 67 69 ASN H H 8.265 0.001 1 748 67 69 ASN HA H 4.669 0.020 1 749 67 69 ASN HB2 H 2.853 0.020 2 750 67 69 ASN HB3 H 2.607 0.020 2 751 67 69 ASN HD21 H 7.554 0.020 2 752 67 69 ASN HD22 H 6.813 0.020 2 753 67 69 ASN CA C 53.761 0.1 1 754 67 69 ASN CB C 39.069 0.1 1 755 67 69 ASN N N 120.279 0.1 1 756 67 69 ASN ND2 N 111.986 0.1 1 757 68 70 LYS H H 7.840 0.004 1 758 68 70 LYS HA H 4.175 0.020 1 759 68 70 LYS HB2 H 1.849 0.020 2 760 68 70 LYS HB3 H 1.704 0.020 2 761 68 70 LYS HD2 H 1.681 0.020 2 762 68 70 LYS HD3 H 1.681 0.020 2 763 68 70 LYS HE2 H 3.035 0.003 2 764 68 70 LYS HE3 H 3.035 0.003 2 765 68 70 LYS HG2 H 1.400 0.020 2 766 68 70 LYS HG3 H 1.400 0.020 2 767 68 70 LYS CA C 57.722 0.1 1 768 68 70 LYS CB C 34.102 0.1 1 769 68 70 LYS CD C 29.572 0.1 1 770 68 70 LYS CG C 25.042 0.1 1 771 68 70 LYS N N 127.034 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' 3D_13C-F1-filtered_13C-F3-separateded_NOESY 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_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 1 101 3 MET HA H 4.472 0.020 1 2 101 3 MET HB2 H 2.124 0.020 2 3 101 3 MET HB3 H 2.047 0.020 2 4 101 3 MET HG2 H 2.656 0.002 2 5 101 3 MET HG3 H 2.575 0.020 2 6 101 3 MET C C 176.332 0.1 1 7 101 3 MET CA C 55.902 0.1 1 8 101 3 MET CB C 33.026 0.1 1 9 102 4 GLU H H 8.329 0.020 1 10 102 4 GLU HA H 4.282 0.002 1 11 102 4 GLU HB2 H 2.088 0.020 2 12 102 4 GLU HB3 H 1.986 0.003 2 13 102 4 GLU HG2 H 2.275 0.020 2 14 102 4 GLU HG3 H 2.275 0.020 2 15 102 4 GLU C C 177.132 0.1 1 16 102 4 GLU CA C 57.410 0.1 1 17 102 4 GLU CG C 36.797 0.1 1 18 102 4 GLU N N 121.884 0.1 1 19 103 5 GLY H H 8.335 0.020 1 20 103 5 GLY HA2 H 3.941 0.020 2 21 103 5 GLY HA3 H 3.941 0.020 2 22 103 5 GLY C C 174.207 0.1 1 23 103 5 GLY CA C 45.731 0.1 1 24 103 5 GLY N N 110.055 0.1 1 25 104 6 ILE H H 7.831 0.002 1 26 104 6 ILE HA H 4.269 0.020 1 27 104 6 ILE HB H 1.887 0.020 1 28 104 6 ILE HD1 H 0.848 0.020 1 29 104 6 ILE HG12 H 1.439 0.020 2 30 104 6 ILE HG13 H 1.170 0.020 2 31 104 6 ILE HG2 H 0.902 0.020 1 32 104 6 ILE C C 176.401 0.1 1 33 104 6 ILE CA C 61.558 0.1 1 34 104 6 ILE CB C 39.436 0.1 1 35 104 6 ILE CD1 C 13.418 0.1 1 36 104 6 ILE CG1 C 27.496 0.1 1 37 104 6 ILE CG2 C 18.069 0.1 1 38 104 6 ILE N N 119.606 0.1 1 39 105 7 SER H H 8.324 0.020 1 40 105 7 SER HA H 4.535 0.020 1 41 105 7 SER HB2 H 3.913 0.020 2 42 105 7 SER HB3 H 3.815 0.020 2 43 105 7 SER C C 174.550 0.1 1 44 105 7 SER CA C 58.667 0.1 1 45 105 7 SER CB C 64.072 0.1 1 46 105 7 SER N N 119.717 0.1 1 47 106 8 ILE H H 7.921 0.002 1 48 106 8 ILE HA H 4.205 0.020 1 49 106 8 ILE HB H 1.786 0.020 1 50 106 8 ILE HD1 H 0.777 0.020 1 51 106 8 ILE HG12 H 1.256 0.020 2 52 106 8 ILE HG13 H 1.065 0.020 2 53 106 8 ILE HG2 H 0.774 0.020 1 54 106 8 ILE C C 175.921 0.1 1 55 106 8 ILE CA C 61.935 0.1 1 56 106 8 ILE CB C 39.436 0.1 1 57 106 8 ILE CD1 C 13.418 0.1 1 58 106 8 ILE CG1 C 27.370 0.1 1 59 106 8 ILE CG2 C 18.069 0.1 1 60 106 8 ILE N N 121.730 0.1 1 61 107 9 TYS H H 8.213 0.020 1 62 107 9 TYS HA H 4.791 0.020 1 63 107 9 TYS HB2 H 2.978 0.020 2 64 107 9 TYS HB3 H 3.169 0.020 2 65 107 9 TYS HD1 H 7.271 0.003 1 66 107 9 TYS HD2 H 7.271 0.003 1 67 107 9 TYS HE1 H 7.261 0.003 1 68 107 9 TYS HE2 H 7.261 0.003 1 69 107 9 TYS C C 176.058 0.1 1 70 107 9 TYS CA C 58.165 0.1 1 71 107 9 TYS CB C 39.601 0.1 1 72 107 9 TYS CD1 C 133.603 0.1 1 73 107 9 TYS CE1 C 124.799 0.1 1 74 107 9 TYS N N 123.118 0.1 1 75 108 10 THR H H 8.007 0.020 1 76 108 10 THR HA H 4.419 0.020 1 77 108 10 THR HB H 4.252 0.020 1 78 108 10 THR HG2 H 1.187 0.020 1 79 108 10 THR C C 174.459 0.1 1 80 108 10 THR CA C 62.061 0.1 1 81 108 10 THR CB C 70.608 0.1 1 82 108 10 THR CG2 C 21.965 0.1 1 83 108 10 THR N N 115.642 0.1 1 84 109 11 SER H H 8.211 0.020 1 85 109 11 SER HA H 4.507 0.020 1 86 109 11 SER HB2 H 3.939 0.020 2 87 109 11 SER HB3 H 3.900 0.020 2 88 109 11 SER C C 174.504 0.1 1 89 109 11 SER CA C 58.919 0.1 1 90 109 11 SER CB C 64.198 0.1 1 91 109 11 SER N N 117.260 0.1 1 92 110 12 ASP H H 8.323 0.020 1 93 110 12 ASP HA H 4.620 0.020 1 94 110 12 ASP HB2 H 2.704 0.020 2 95 110 12 ASP HB3 H 2.657 0.020 2 96 110 12 ASP C C 176.058 0.1 1 97 110 12 ASP CA C 55.022 0.1 1 98 110 12 ASP CB C 41.825 0.1 1 99 110 12 ASP N N 122.020 0.1 1 100 111 13 ASN H H 8.230 0.020 1 101 111 13 ASN HA H 4.707 0.020 1 102 111 13 ASN HB2 H 2.834 0.020 2 103 111 13 ASN HB3 H 2.687 0.020 2 104 111 13 ASN C C 175.030 0.1 1 105 111 13 ASN CA C 53.765 0.1 1 106 111 13 ASN CB C 39.562 0.1 1 107 111 13 ASN N N 118.317 0.1 1 108 112 14 TYS H H 8.135 0.020 1 109 112 14 TYS HA H 4.641 0.020 1 110 112 14 TYS HB2 H 3.047 0.020 2 111 112 14 TYS HB3 H 3.128 0.020 2 112 112 14 TYS HD1 H 7.275 0.020 1 113 112 14 TYS HD2 H 7.275 0.020 1 114 112 14 TYS HE1 H 7.263 0.020 1 115 112 14 TYS HE2 H 7.263 0.020 1 116 112 14 TYS C C 176.081 0.1 1 117 112 14 TYS CA C 58.793 0.1 1 118 112 14 TYS CB C 39.925 0.1 1 119 112 14 TYS CD1 C 133.085 0.1 1 120 112 14 TYS CE1 C 124.281 0.1 1 121 112 14 TYS N N 120.283 0.1 1 122 113 15 THR H H 7.993 0.020 1 123 113 15 THR HA H 4.301 0.020 1 124 113 15 THR HB H 4.211 0.020 1 125 113 15 THR HG2 H 1.189 0.020 1 126 113 15 THR C C 174.413 0.1 1 127 113 15 THR CA C 62.187 0.1 1 128 113 15 THR CB C 70.341 0.1 1 129 113 15 THR CG2 C 21.965 0.1 1 130 113 15 THR N N 115.937 0.1 1 131 114 16 GLU H H 8.378 0.020 1 132 114 16 GLU HA H 4.268 0.001 1 133 114 16 GLU HB2 H 2.069 0.020 2 134 114 16 GLU HB3 H 1.960 0.020 2 135 114 16 GLU HG2 H 2.278 0.020 2 136 114 16 GLU HG3 H 2.278 0.020 2 137 114 16 GLU C C 176.766 0.1 1 138 114 16 GLU CA C 57.410 0.1 1 139 114 16 GLU CB C 30.620 0.1 1 140 114 16 GLU CG C 36.923 0.1 1 141 114 16 GLU N N 123.052 0.1 1 142 115 17 GLU H H 8.326 0.020 1 143 115 17 GLU HA H 4.274 0.020 1 144 115 17 GLU HB2 H 2.066 0.020 2 145 115 17 GLU HB3 H 1.959 0.020 2 146 115 17 GLU HG2 H 2.278 0.020 2 147 115 17 GLU HG3 H 2.278 0.020 2 148 115 17 GLU C C 176.880 0.1 1 149 115 17 GLU CA C 57.410 0.1 1 150 115 17 GLU CB C 30.525 0.1 1 151 115 17 GLU CG C 36.923 0.1 1 152 115 17 GLU N N 121.688 0.1 1 153 116 18 MET H H 8.309 0.020 1 154 116 18 MET HA H 4.473 0.020 1 155 116 18 MET HB2 H 2.116 0.020 2 156 116 18 MET HB3 H 2.030 0.020 2 157 116 18 MET HG2 H 2.633 0.001 2 158 116 18 MET HG3 H 2.546 0.020 2 159 116 18 MET C C 177.086 0.1 1 160 116 18 MET CA C 56.279 0.1 1 161 116 18 MET CB C 33.026 0.1 1 162 116 18 MET N N 121.270 0.1 1 163 117 19 GLY H H 8.335 0.020 1 164 117 19 GLY HA2 H 4.054 0.020 2 165 117 19 GLY HA3 H 4.054 0.020 2 166 117 19 GLY C C 174.481 0.1 1 167 117 19 GLY CA C 45.847 0.1 1 168 117 19 GLY N N 110.055 0.1 1 169 118 20 SER H H 8.230 0.020 1 170 118 20 SER HA H 4.476 0.020 1 171 118 20 SER HB2 H 3.940 0.020 2 172 118 20 SER HB3 H 3.880 0.020 2 173 118 20 SER C C 175.327 0.1 1 174 118 20 SER CA C 58.919 0.1 1 175 118 20 SER CB C 64.575 0.1 1 176 118 20 SER N N 115.664 0.1 1 177 119 21 GLY H H 8.354 0.020 1 178 119 21 GLY HA2 H 3.941 0.020 2 179 119 21 GLY HA3 H 3.941 0.020 2 180 119 21 GLY C C 174.002 0.1 1 181 119 21 GLY CA C 45.721 0.1 1 182 119 21 GLY N N 110.872 0.1 1 183 120 22 ASP H H 8.065 0.020 1 184 120 22 ASP HA H 4.621 0.020 1 185 120 22 ASP HB2 H 2.650 0.020 2 186 120 22 ASP HB3 H 2.528 0.020 2 187 120 22 ASP C C 176.355 0.1 1 188 120 22 ASP CA C 54.771 0.1 1 189 120 22 ASP CB C 41.699 0.1 1 190 120 22 ASP N N 120.530 0.1 1 191 121 23 TYS H H 8.187 0.020 1 192 121 23 TYS HA H 4.647 0.020 1 193 121 23 TYS HB2 H 3.032 0.020 2 194 121 23 TYS HB3 H 3.204 0.020 2 195 121 23 TYS HD1 H 7.273 0.002 1 196 121 23 TYS HD2 H 7.273 0.002 1 197 121 23 TYS HE1 H 7.255 0.020 1 198 121 23 TYS HE2 H 7.255 0.020 1 199 121 23 TYS C C 176.058 0.1 1 200 121 23 TYS CA C 58.667 0.1 1 201 121 23 TYS CB C 39.311 0.1 1 202 121 23 TYS CD1 C 133.344 0.1 1 203 121 23 TYS CE1 C 124.540 0.1 1 204 121 23 TYS N N 120.283 0.1 1 205 122 24 ASP H H 8.322 0.020 1 206 122 24 ASP HA H 4.626 0.020 1 207 122 24 ASP HB2 H 2.715 0.020 2 208 122 24 ASP HB3 H 2.658 0.001 2 209 122 24 ASP C C 176.835 0.1 1 210 122 24 ASP CA C 55.022 0.1 1 211 122 24 ASP CB C 41.825 0.1 1 212 122 24 ASP N N 121.417 0.1 1 213 123 25 SER H H 8.155 0.020 1 214 123 25 SER HA H 4.391 0.020 1 215 123 25 SER HB2 H 3.940 0.020 2 216 123 25 SER HB3 H 3.902 0.020 2 217 123 25 SER C C 175.075 0.1 1 218 123 25 SER CA C 59.347 0.1 1 219 123 25 SER CB C 63.879 0.1 1 220 123 25 SER N N 116.126 0.1 1 221 124 26 MET H H 8.221 0.020 1 222 124 26 MET HA H 4.476 0.020 1 223 124 26 MET HB2 H 2.129 0.020 2 224 124 26 MET HB3 H 2.032 0.020 2 225 124 26 MET HG2 H 2.617 0.020 2 226 124 26 MET HG3 H 2.535 0.020 2 227 124 26 MET C C 176.355 0.1 1 228 124 26 MET CA C 56.279 0.1 1 229 124 26 MET CB C 32.900 0.1 1 230 124 26 MET CG C 32.900 0.1 1 231 124 26 MET N N 121.210 0.1 1 232 125 27 LYS H H 8.025 0.020 1 233 125 27 LYS HA H 4.312 0.020 1 234 125 27 LYS HB2 H 1.832 0.020 2 235 125 27 LYS HB3 H 1.753 0.020 2 236 125 27 LYS HD2 H 1.664 0.020 2 237 125 27 LYS HD3 H 1.664 0.020 2 238 125 27 LYS HE2 H 2.997 0.020 2 239 125 27 LYS HE3 H 2.997 0.020 2 240 125 27 LYS HG2 H 1.420 0.020 2 241 125 27 LYS HG3 H 1.420 0.020 2 242 125 27 LYS C C 176.355 0.1 1 243 125 27 LYS CA C 56.656 0.1 1 244 125 27 LYS CB C 33.529 0.1 1 245 125 27 LYS CD C 29.632 0.1 1 246 125 27 LYS CE C 42.579 0.1 1 247 125 27 LYS CG C 25.107 0.1 1 248 125 27 LYS N N 121.457 0.1 1 249 126 28 GLU H H 8.222 0.020 1 250 126 28 GLU N N 122.740 0.1 1 251 127 29 PRO HA H 4.355 0.020 1 252 127 29 PRO HB2 H 2.217 0.020 2 253 127 29 PRO HB3 H 1.805 0.020 2 254 127 29 PRO HD2 H 3.787 0.020 2 255 127 29 PRO HD3 H 3.683 0.020 2 256 127 29 PRO HG2 H 1.992 0.020 2 257 127 29 PRO HG3 H 1.992 0.020 2 258 127 29 PRO C C 176.812 0.1 1 259 127 29 PRO CA C 63.821 0.1 1 260 127 29 PRO CB C 32.272 0.1 1 261 127 29 PRO CD C 51.000 0.1 1 262 127 29 PRO CG C 27.873 0.1 1 263 128 30 ALA H H 8.267 0.020 1 264 128 30 ALA HA H 4.269 0.020 1 265 128 30 ALA HB H 1.322 0.020 1 266 128 30 ALA C C 177.589 0.1 1 267 128 30 ALA CA C 52.873 0.1 1 268 128 30 ALA CB C 19.703 0.1 1 269 128 30 ALA N N 123.577 0.1 1 270 129 31 PHE H H 8.019 0.020 1 271 129 31 PHE HA H 4.621 0.020 1 272 129 31 PHE HB2 H 3.127 0.020 2 273 129 31 PHE HB3 H 3.049 0.020 2 274 129 31 PHE HD1 H 7.261 0.020 1 275 129 31 PHE HD2 H 7.261 0.020 1 276 129 31 PHE HE1 H 7.368 0.020 1 277 129 31 PHE HE2 H 7.368 0.020 1 278 129 31 PHE HZ H 7.320 0.020 1 279 129 31 PHE C C 175.624 0.1 1 280 129 31 PHE CA C 58.039 0.1 1 281 129 31 PHE CB C 40.055 0.1 1 282 129 31 PHE CD1 C 132.047 0.1 1 283 129 31 PHE CE1 C 132.047 0.1 1 284 129 31 PHE CZ C 129.978 0.1 1 285 129 31 PHE N N 118.994 0.1 1 286 130 32 ARG H H 8.029 0.020 1 287 130 32 ARG HA H 4.309 0.020 1 288 130 32 ARG HB2 H 1.817 0.020 2 289 130 32 ARG HB3 H 1.710 0.020 2 290 130 32 ARG HD2 H 3.168 0.020 2 291 130 32 ARG HD3 H 3.168 0.020 2 292 130 32 ARG HG2 H 1.550 0.020 2 293 130 32 ARG HG3 H 1.550 0.020 2 294 130 32 ARG C C 175.875 0.1 1 295 130 32 ARG CA C 56.154 0.1 1 296 130 32 ARG CB C 31.643 0.1 1 297 130 32 ARG CD C 43.961 0.1 1 298 130 32 ARG CG C 27.300 0.1 1 299 130 32 ARG N N 122.929 0.1 1 300 131 33 GLU H H 8.374 0.020 1 301 131 33 GLU HA H 4.276 0.020 1 302 131 33 GLU HB2 H 2.063 0.020 2 303 131 33 GLU HB3 H 1.960 0.020 2 304 131 33 GLU HG2 H 2.279 0.020 2 305 131 33 GLU HG3 H 2.279 0.020 2 306 131 33 GLU C C 176.766 0.1 1 307 131 33 GLU CA C 57.285 0.1 1 308 131 33 GLU CB C 30.512 0.1 1 309 131 33 GLU CG C 36.797 0.1 1 310 131 33 GLU N N 122.719 0.1 1 311 132 34 GLU H H 8.509 0.020 1 312 132 34 GLU HA H 4.271 0.020 1 313 132 34 GLU HB2 H 2.063 0.020 2 314 132 34 GLU HB3 H 1.957 0.020 2 315 132 34 GLU HG2 H 2.273 0.020 2 316 132 34 GLU HG3 H 2.273 0.020 2 317 132 34 GLU C C 176.560 0.1 1 318 132 34 GLU CA C 57.400 0.1 1 319 132 34 GLU CB C 30.530 0.044 1 320 132 34 GLU CG C 36.797 0.1 1 321 132 34 GLU N N 122.122 0.1 1 322 133 35 ASN H H 8.362 0.020 1 323 133 35 ASN HA H 4.693 0.020 1 324 133 35 ASN HB2 H 2.831 0.020 2 325 133 35 ASN HB3 H 2.751 0.020 2 326 133 35 ASN C C 175.258 0.1 1 327 133 35 ASN CA C 53.765 0.1 1 328 133 35 ASN CB C 39.562 0.1 1 329 133 35 ASN N N 119.552 0.1 1 330 134 36 ALA H H 8.155 0.020 1 331 134 36 ALA HA H 4.265 0.020 1 332 134 36 ALA HB H 1.326 0.020 1 333 134 36 ALA C C 177.520 0.1 1 334 134 36 ALA CA C 52.873 0.1 1 335 134 36 ALA CB C 19.703 0.1 1 336 134 36 ALA N N 124.376 0.1 1 337 135 37 ASN H H 8.210 0.020 1 338 135 37 ASN HA H 4.688 0.020 1 339 135 37 ASN HB2 H 2.749 0.020 2 340 135 37 ASN HB3 H 2.689 0.020 2 341 135 37 ASN C C 175.144 0.1 1 342 135 37 ASN CA C 53.640 0.1 1 343 135 37 ASN CB C 39.311 0.1 1 344 135 37 ASN N N 117.103 0.1 1 345 136 38 PHE H H 7.997 0.020 1 346 136 38 PHE HA H 4.623 0.020 1 347 136 38 PHE HB2 H 3.208 0.020 2 348 136 38 PHE HB3 H 3.044 0.020 2 349 136 38 PHE HD1 H 7.267 0.020 1 350 136 38 PHE HD2 H 7.267 0.020 1 351 136 38 PHE HE1 H 7.383 0.020 1 352 136 38 PHE HE2 H 7.383 0.020 1 353 136 38 PHE C C 175.601 0.1 1 354 136 38 PHE CA C 58.165 0.1 1 355 136 38 PHE CB C 39.939 0.1 1 356 136 38 PHE CD1 C 132.309 0.1 1 357 136 38 PHE CE1 C 131.791 0.1 1 358 136 38 PHE N N 120.229 0.1 1 359 137 39 ASN H H 8.272 0.020 1 360 137 39 ASN HA H 4.702 0.020 1 361 137 39 ASN HB2 H 2.834 0.020 2 362 137 39 ASN HB3 H 2.696 0.020 2 363 137 39 ASN C C 174.047 0.1 1 364 137 39 ASN CA C 53.891 0.1 1 365 137 39 ASN CB C 39.688 0.1 1 366 137 39 ASN N N 120.594 0.1 1 367 138 40 LYS H H 7.697 0.020 1 368 138 40 LYS HA H 4.164 0.020 1 369 138 40 LYS HB2 H 1.833 0.020 2 370 138 40 LYS HB3 H 1.710 0.020 2 371 138 40 LYS HD2 H 1.674 0.020 2 372 138 40 LYS HD3 H 1.674 0.020 2 373 138 40 LYS HE2 H 2.998 0.020 2 374 138 40 LYS HE3 H 2.998 0.020 2 375 138 40 LYS HG2 H 1.376 0.020 2 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' 3D_13C-F1-filtered_13C-F3-separateded_NOESY 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/SDF1-alpha_2 _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 1 201 3 LYS H H 8.402 0.020 1 2 138 3 LYS HG3 H 1.376 0.020 2 3 138 3 LYS CA C 58.046 0.1 1 4 138 3 LYS CB C 34.102 0.1 1 5 138 3 LYS CD C 29.896 0.1 1 6 138 3 LYS CE C 42.838 0.1 1 7 138 3 LYS CG C 25.042 0.1 1 8 138 3 LYS N N 126.523 0.1 1 9 202 4 PRO HA H 4.510 0.004 1 10 202 4 PRO HB2 H 2.309 0.020 2 11 202 4 PRO HB3 H 1.916 0.020 2 12 202 4 PRO HD2 H 3.885 0.020 2 13 202 4 PRO HD3 H 3.659 0.020 2 14 202 4 PRO HG2 H 2.045 0.020 2 15 202 4 PRO HG3 H 2.045 0.020 2 16 202 4 PRO C C 177.132 0.1 1 17 202 4 PRO CA C 63.529 0.1 1 18 202 4 PRO CB C 32.476 0.1 1 19 202 4 PRO CD C 51.064 0.1 1 20 202 4 PRO CG C 27.775 0.1 1 21 203 5 VAL H H 8.201 0.020 1 22 203 5 VAL HA H 4.140 0.020 1 23 203 5 VAL HB H 2.108 0.020 1 24 203 5 VAL HG1 H 0.988 0.020 2 25 203 5 VAL HG2 H 0.988 0.020 2 26 203 5 VAL C C 176.423 0.1 1 27 203 5 VAL CA C 62.873 0.1 1 28 203 5 VAL CB C 33.455 0.1 1 29 203 5 VAL CG1 C 21.324 0.1 1 30 203 5 VAL N N 120.488 0.1 1 31 204 6 SER H H 8.276 0.020 1 32 204 6 SER HA H 4.487 0.020 1 33 204 6 SER HB2 H 3.857 0.020 2 34 204 6 SER HB3 H 3.857 0.020 2 35 204 6 SER C C 174.687 0.1 1 36 204 6 SER CA C 58.375 0.1 1 37 204 6 SER CB C 64.295 0.1 1 38 204 6 SER N N 119.000 0.1 1 39 205 7 LEU H H 8.238 0.020 1 40 205 7 LEU HA H 4.397 0.020 1 41 205 7 LEU HB2 H 1.605 0.020 2 42 205 7 LEU HB3 H 1.605 0.020 2 43 205 7 LEU HD1 H 0.926 0.020 2 44 205 7 LEU C C 177.406 0.1 1 45 205 7 LEU CA C 55.766 0.1 1 46 205 7 LEU CB C 43.132 0.1 1 47 205 7 LEU CD1 C 25.588 0.1 1 48 205 7 LEU N N 124.704 0.1 1 49 206 8 SER H H 8.148 0.020 1 50 206 8 SER HA H 4.438 0.020 1 51 206 8 SER HB2 H 3.816 0.020 2 52 206 8 SER HB3 H 3.816 0.020 2 53 206 8 SER C C 174.321 0.1 1 54 206 8 SER CA C 58.718 0.1 1 55 206 8 SER CB C 64.295 0.1 1 56 206 8 SER N N 115.960 0.1 1 57 207 9 TYR H H 7.915 0.020 1 58 207 9 TYR HA H 4.585 0.020 1 59 207 9 TYR HB2 H 3.085 0.020 2 60 207 9 TYR HB3 H 2.945 0.020 2 61 207 9 TYR HD1 H 7.112 0.020 1 62 207 9 TYR HD2 H 7.112 0.020 1 63 207 9 TYR HE1 H 6.835 0.020 1 64 207 9 TYR HE2 H 6.835 0.020 1 65 207 9 TYR C C 175.532 0.1 1 66 207 9 TYR CA C 58.335 0.1 1 67 207 9 TYR CB C 39.474 0.1 1 68 207 9 TYR CD1 C 133.600 0.1 1 69 207 9 TYR CE1 C 118.588 0.1 1 70 207 9 TYR N N 121.884 0.1 1 71 208 10 ARG H H 8.117 0.020 1 72 208 10 ARG HA H 4.337 0.020 1 73 208 10 ARG HB2 H 1.837 0.020 2 74 208 10 ARG HB3 H 1.737 0.002 2 75 208 10 ARG HD2 H 3.167 0.020 2 76 208 10 ARG HD3 H 3.167 0.020 2 77 208 10 ARG HG2 H 1.539 0.020 2 78 208 10 ARG HG3 H 1.539 0.020 2 79 208 10 ARG C C 175.898 0.1 1 80 208 10 ARG CA C 56.048 0.1 1 81 208 10 ARG CB C 31.492 0.1 1 82 208 10 ARG CD C 43.957 0.1 1 83 208 10 ARG CG C 27.307 0.1 1 84 208 10 ARG N N 121.977 0.1 1 85 209 11 CYS H H 8.127 0.020 1 86 209 11 CYS HA H 4.984 0.020 1 87 209 11 CYS HB2 H 3.164 0.020 2 88 209 11 CYS HB3 H 2.737 0.020 2 89 209 11 CYS C C 177.771 0.1 1 90 209 11 CYS CA C 53.192 0.1 1 91 209 11 CYS CB C 40.897 0.1 1 92 209 11 CYS N N 121.209 0.1 1 93 210 12 PRO HA H 4.321 0.020 1 94 210 12 PRO HB2 H 2.318 0.020 2 95 210 12 PRO HB3 H 1.883 0.020 2 96 210 12 PRO HD2 H 3.865 0.020 2 97 210 12 PRO HD3 H 3.865 0.020 2 98 210 12 PRO HG2 H 2.031 0.020 2 99 210 12 PRO HG3 H 2.031 0.020 2 100 210 12 PRO CA C 65.478 0.1 1 101 210 12 PRO CB C 32.904 0.1 1 102 210 12 PRO CD C 51.251 0.1 1 103 210 12 PRO CG C 27.900 0.1 1 104 211 13 CYS H H 8.633 0.001 1 105 211 13 CYS C C 174.618 0.1 1 106 211 13 CYS N N 114.595 0.1 1 107 212 14 ARG H H 8.236 0.020 1 108 212 14 ARG HA H 4.067 0.020 1 109 212 14 ARG HB2 H 1.572 0.020 2 110 212 14 ARG HB3 H 1.572 0.020 2 111 212 14 ARG HD2 H 3.062 0.020 2 112 212 14 ARG HD3 H 3.062 0.020 2 113 212 14 ARG HG2 H 1.331 0.020 2 114 212 14 ARG HG3 H 1.295 0.020 2 115 212 14 ARG C C 175.098 0.1 1 116 212 14 ARG CA C 57.370 0.1 1 117 212 14 ARG CB C 31.631 0.1 1 118 212 14 ARG CD C 43.865 0.1 1 119 212 14 ARG CG C 27.227 0.1 1 120 212 14 ARG N N 122.779 0.1 1 121 213 15 PHE H H 7.571 0.020 1 122 213 15 PHE HA H 4.510 0.020 1 123 213 15 PHE HB2 H 3.084 0.020 2 124 213 15 PHE HB3 H 2.807 0.020 2 125 213 15 PHE HD1 H 7.224 0.005 1 126 213 15 PHE HD2 H 7.224 0.005 1 127 213 15 PHE HE1 H 7.326 0.020 1 128 213 15 PHE HE2 H 7.326 0.020 1 129 213 15 PHE C C 174.162 0.1 1 130 213 15 PHE CA C 56.289 0.1 1 131 213 15 PHE CB C 41.320 0.1 1 132 213 15 PHE CD1 C 132.565 0.1 1 133 213 15 PHE CE1 C 132.047 0.1 1 134 213 15 PHE N N 116.797 0.1 1 135 214 16 PHE H H 8.084 0.020 1 136 214 16 PHE HA H 4.767 0.020 1 137 214 16 PHE HB2 H 2.898 0.020 2 138 214 16 PHE HB3 H 2.775 0.020 2 139 214 16 PHE HD1 H 7.022 0.020 1 140 214 16 PHE HD2 H 7.022 0.020 1 141 214 16 PHE HE1 H 7.324 0.020 1 142 214 16 PHE HE2 H 7.324 0.020 1 143 214 16 PHE C C 175.441 0.1 1 144 214 16 PHE CA C 55.767 0.1 1 145 214 16 PHE CB C 41.320 0.1 1 146 214 16 PHE CD1 C 132.047 0.1 1 147 214 16 PHE CE1 C 131.789 0.1 1 148 214 16 PHE N N 118.930 0.1 1 149 215 17 GLU H H 8.815 0.020 1 150 215 17 GLU HA H 4.579 0.020 1 151 215 17 GLU HB2 H 2.000 0.020 2 152 215 17 GLU HB3 H 2.155 0.020 2 153 215 17 GLU HG2 H 2.392 0.020 2 154 215 17 GLU HG3 H 2.320 0.020 2 155 215 17 GLU C C 176.857 0.1 1 156 215 17 GLU CA C 56.289 0.1 1 157 215 17 GLU CB C 31.173 0.1 1 158 215 17 GLU CG C 36.818 0.1 1 159 215 17 GLU N N 122.929 0.1 1 160 216 18 SER H H 8.751 0.005 1 161 216 18 SER HA H 4.762 0.006 1 162 216 18 SER HB2 H 3.911 0.020 2 163 216 18 SER HB3 H 3.782 0.020 2 164 216 18 SER C C 177.497 0.1 1 165 216 18 SER CA C 59.328 0.1 1 166 216 18 SER CB C 64.515 0.1 1 167 216 18 SER N N 118.860 0.1 1 168 217 19 HIS H H 8.761 0.020 1 169 217 19 HIS HA H 4.832 0.020 1 170 217 19 HIS HB2 H 3.203 0.020 2 171 217 19 HIS HB3 H 3.203 0.020 2 172 217 19 HIS HD2 H 7.090 0.002 1 173 217 19 HIS HE1 H 7.836 0.020 1 174 217 19 HIS C C 174.618 0.1 1 175 217 19 HIS CA C 56.449 0.1 1 176 217 19 HIS CB C 30.214 0.1 1 177 217 19 HIS CD2 C 120.400 0.1 1 178 217 19 HIS CE1 C 138.518 0.1 1 179 217 19 HIS N N 120.535 0.1 1 180 218 20 VAL H H 7.085 0.020 1 181 218 20 VAL HA H 4.160 0.020 1 182 218 20 VAL HB H 1.936 0.020 1 183 218 20 VAL HG1 H 0.899 0.020 2 184 218 20 VAL HG2 H 0.899 0.020 2 185 218 20 VAL C C 174.436 0.1 1 186 218 20 VAL CA C 62.167 0.1 1 187 218 20 VAL CB C 34.426 0.1 1 188 218 20 VAL CG1 C 22.445 0.1 1 189 218 20 VAL N N 120.872 0.1 1 190 219 21 ALA H H 8.521 0.001 1 191 219 21 ALA HA H 4.367 0.020 1 192 219 21 ALA HB H 1.358 0.020 1 193 219 21 ALA C C 177.657 0.1 1 194 219 21 ALA CA C 51.193 0.1 1 195 219 21 ALA CB C 19.790 0.1 1 196 219 21 ALA N N 131.339 0.1 1 197 220 22 ARG H H 7.790 0.001 1 198 220 22 ARG HA H 2.451 0.020 1 199 220 22 ARG HB2 H 1.043 0.020 2 200 220 22 ARG HB3 H 0.410 0.020 2 201 220 22 ARG HD2 H 2.897 0.002 2 202 220 22 ARG HD3 H 2.897 0.002 2 203 220 22 ARG HG2 H 1.162 0.020 2 204 220 22 ARG HG3 H 0.828 0.020 2 205 220 22 ARG C C 178.365 0.1 1 206 220 22 ARG CA C 59.379 0.1 1 207 220 22 ARG CB C 29.572 0.1 1 208 220 22 ARG CD C 44.132 0.1 1 209 220 22 ARG CG C 26.984 0.1 1 210 220 22 ARG N N 124.365 0.1 1 211 221 23 ALA H H 8.120 0.020 1 212 221 23 ALA HA H 4.060 0.020 1 213 221 23 ALA HB H 1.293 0.020 1 214 221 23 ALA C C 178.000 0.1 1 215 221 23 ALA CA C 54.100 0.1 1 216 221 23 ALA CB C 18.713 0.1 1 217 221 23 ALA N N 117.156 0.1 1 218 222 24 ASN H H 7.707 0.008 1 219 222 24 ASN HA H 5.010 0.003 1 220 222 24 ASN HB2 H 3.087 0.020 2 221 222 24 ASN HB3 H 2.663 0.020 2 222 222 24 ASN HD21 H 7.590 0.020 2 223 222 24 ASN HD22 H 7.089 0.020 2 224 222 24 ASN C C 174.938 0.1 1 225 222 24 ASN CA C 52.869 0.1 1 226 222 24 ASN CB C 40.573 0.1 1 227 222 24 ASN N N 112.819 0.1 1 228 222 24 ASN ND2 N 111.993 0.019 1 229 223 25 VAL H H 7.489 0.020 1 230 223 25 VAL HA H 4.888 0.020 1 231 223 25 VAL HB H 1.743 0.020 1 232 223 25 VAL HG1 H 0.899 0.020 2 233 223 25 VAL HG2 H 0.744 0.020 2 234 223 25 VAL C C 175.829 0.1 1 235 223 25 VAL CA C 59.870 0.1 1 236 223 25 VAL CB C 35.396 0.1 1 237 223 25 VAL CG1 C 22.432 0.1 1 238 223 25 VAL CG2 C 21.807 0.1 1 239 223 25 VAL N N 119.721 0.1 1 240 224 26 LYS H H 9.480 0.008 1 241 224 26 LYS HA H 4.353 0.004 1 242 224 26 LYS HB2 H 1.690 0.020 2 243 224 26 LYS HB3 H 1.307 0.020 2 244 224 26 LYS HD2 H 1.659 0.020 2 245 224 26 LYS HD3 H 1.659 0.020 2 246 224 26 LYS HE2 H 3.031 0.020 2 247 224 26 LYS HE3 H 3.031 0.020 2 248 224 26 LYS HG2 H 1.398 0.020 2 249 224 26 LYS HG3 H 1.343 0.020 2 250 224 26 LYS C C 176.606 0.1 1 251 224 26 LYS CA C 58.977 0.1 1 252 224 26 LYS CB C 34.567 0.1 1 253 224 26 LYS CD C 30.359 0.1 1 254 224 26 LYS CE C 42.191 0.1 1 255 224 26 LYS CG C 25.759 0.1 1 256 224 26 LYS N N 127.843 0.1 1 257 225 27 HIS H H 7.237 0.003 1 258 225 27 HIS HA H 4.979 0.020 1 259 225 27 HIS HB2 H 3.633 0.020 2 260 225 27 HIS HB3 H 3.093 0.020 2 261 225 27 HIS HD2 H 6.608 0.020 1 262 225 27 HIS HE1 H 7.804 0.020 1 263 225 27 HIS C C 178.434 0.1 1 264 225 27 HIS CA C 55.406 0.1 1 265 225 27 HIS CB C 32.480 0.1 1 266 225 27 HIS CD2 C 123.763 0.1 1 267 225 27 HIS CE1 C 138.518 0.1 1 268 225 27 HIS N N 109.556 0.1 1 269 226 28 LEU H H 8.189 0.002 1 270 226 28 LEU HA H 5.190 0.020 1 271 226 28 LEU HB2 H 1.708 0.020 2 272 226 28 LEU HB3 H 1.259 0.020 2 273 226 28 LEU HD1 H 0.565 0.020 2 274 226 28 LEU HD2 H 0.785 0.020 2 275 226 28 LEU HG H 1.491 0.020 1 276 226 28 LEU C C 175.510 0.1 1 277 226 28 LEU CA C 53.480 0.1 1 278 226 28 LEU CB C 45.235 0.1 1 279 226 28 LEU CD1 C 26.013 0.1 1 280 226 28 LEU CD2 C 24.187 0.1 1 281 226 28 LEU CG C 26.653 0.1 1 282 226 28 LEU N N 117.260 0.1 1 283 227 29 LYS H H 9.572 0.005 1 284 227 29 LYS HA H 5.372 0.020 1 285 227 29 LYS HB2 H 1.553 0.020 2 286 227 29 LYS HB3 H 1.553 0.020 2 287 227 29 LYS HD2 H 1.032 0.020 2 288 227 29 LYS HD3 H 0.991 0.020 2 289 227 29 LYS HE2 H 2.555 0.020 2 290 227 29 LYS HE3 H 2.421 0.020 2 291 227 29 LYS HG2 H 1.010 0.020 2 292 227 29 LYS HG3 H 1.255 0.020 2 293 227 29 LYS C C 174.801 0.1 1 294 227 29 LYS CA C 55.165 0.1 1 295 227 29 LYS CB C 35.253 0.1 1 296 227 29 LYS CD C 29.925 0.1 1 297 227 29 LYS CE C 41.867 0.1 1 298 227 29 LYS CG C 25.559 0.1 1 299 227 29 LYS N N 123.488 0.1 1 300 228 30 ILE H H 9.136 0.005 1 301 228 30 ILE HA H 4.924 0.003 1 302 228 30 ILE HB H 1.847 0.020 1 303 228 30 ILE HD1 H 0.784 0.020 1 304 228 30 ILE HG12 H 1.509 0.020 2 305 228 30 ILE HG13 H 1.509 0.020 2 306 228 30 ILE HG2 H 0.948 0.020 1 307 228 30 ILE C C 176.949 0.1 1 308 228 30 ILE CA C 60.542 0.1 1 309 228 30 ILE CB C 39.600 0.1 1 310 228 30 ILE CD1 C 14.041 0.1 1 311 228 30 ILE CG1 C 27.631 0.1 1 312 228 30 ILE CG2 C 18.698 0.1 1 313 228 30 ILE N N 123.846 0.1 1 314 229 31 LEU H H 8.805 0.020 1 315 229 31 LEU HA H 4.535 0.020 1 316 229 31 LEU HB2 H 2.338 0.020 2 317 229 31 LEU HB3 H 1.958 0.003 2 318 229 31 LEU HD1 H 0.877 0.020 2 319 229 31 LEU HD2 H 0.835 0.016 2 320 229 31 LEU C C 176.012 0.1 1 321 229 31 LEU CA C 55.366 0.1 1 322 229 31 LEU CB C 43.180 0.1 1 323 229 31 LEU CD1 C 25.808 0.1 1 324 229 31 LEU CD2 C 23.425 0.1 1 325 229 31 LEU N N 128.649 0.1 1 326 230 32 ASN H H 8.216 0.006 1 327 230 32 ASN HA H 5.005 0.020 1 328 230 32 ASN HB2 H 2.907 0.020 2 329 230 32 ASN HB3 H 2.368 0.020 2 330 230 32 ASN HD21 H 7.640 0.020 2 331 230 32 ASN HD22 H 6.235 0.020 2 332 230 32 ASN C C 174.664 0.1 1 333 230 32 ASN CA C 52.517 0.1 1 334 230 32 ASN CB C 38.776 0.1 1 335 230 32 ASN N N 120.791 0.1 1 336 230 32 ASN ND2 N 111.738 0.1 1 337 231 33 THR H H 7.883 0.020 1 338 231 33 THR HA H 4.842 0.002 1 339 231 33 THR HB H 4.219 0.020 1 340 231 33 THR HG2 H 1.148 0.020 1 341 231 33 THR CA C 58.369 0.1 1 342 231 33 THR CB C 70.018 0.1 1 343 231 33 THR CG2 C 22.130 0.1 1 344 231 33 THR N N 115.811 0.1 1 345 232 34 PRO HA H 4.317 0.020 1 346 232 34 PRO HB2 H 1.866 0.020 2 347 232 34 PRO HB3 H 2.322 0.020 2 348 232 34 PRO HD2 H 3.777 0.004 2 349 232 34 PRO HD3 H 3.777 0.004 2 350 232 34 PRO HG2 H 2.020 0.020 2 351 232 34 PRO HG3 H 2.020 0.020 2 352 232 34 PRO CA C 65.164 0.1 1 353 232 34 PRO CB C 32.484 0.1 1 354 232 34 PRO CD C 51.251 0.1 1 355 232 34 PRO CG C 27.631 0.1 1 356 233 35 ASN H H 8.259 0.020 1 357 233 35 ASN HA H 4.651 0.020 1 358 233 35 ASN HB2 H 2.770 0.020 2 359 233 35 ASN HB3 H 2.770 0.020 2 360 233 35 ASN HD21 H 7.538 0.020 2 361 233 35 ASN HD22 H 6.813 0.020 2 362 233 35 ASN C C 174.710 0.1 1 363 233 35 ASN CA C 54.532 0.1 1 364 233 35 ASN CB C 39.167 0.1 1 365 233 35 ASN N N 120.081 0.1 1 366 233 35 ASN ND2 N 112.472 0.1 1 367 234 36 CYS H H 7.569 0.005 1 368 234 36 CYS HA H 4.675 0.020 1 369 234 36 CYS HB2 H 3.119 0.020 2 370 234 36 CYS HB3 H 3.017 0.020 2 371 234 36 CYS C C 173.865 0.1 1 372 234 36 CYS CA C 55.447 0.1 1 373 234 36 CYS CB C 45.228 0.1 1 374 234 36 CYS N N 117.076 0.1 1 375 235 37 ALA H H 8.472 0.020 1 376 235 37 ALA HA H 4.223 0.020 1 377 235 37 ALA HB H 1.442 0.020 1 378 235 37 ALA C C 176.423 0.1 1 379 235 37 ALA CA C 53.537 0.1 1 380 235 37 ALA CB C 19.202 0.1 1 381 235 37 ALA N N 125.153 0.1 1 382 236 38 CYS H H 8.316 0.002 1 383 236 38 CYS HA H 4.196 0.020 1 384 236 38 CYS HB2 H 3.462 0.020 2 385 236 38 CYS HB3 H 2.636 0.020 2 386 236 38 CYS C C 173.705 0.1 1 387 236 38 CYS CA C 58.616 0.1 1 388 236 38 CYS CB C 45.705 0.1 1 389 236 38 CYS N N 118.837 0.1 1 390 237 39 GLN H H 8.928 0.001 1 391 237 39 GLN HA H 4.596 0.020 1 392 237 39 GLN HB2 H 2.304 0.020 2 393 237 39 GLN HB3 H 2.304 0.020 2 394 237 39 GLN HE21 H 7.236 0.007 2 395 237 39 GLN HE22 H 6.863 0.007 2 396 237 39 GLN HG2 H 2.557 0.020 2 397 237 39 GLN HG3 H 2.557 0.020 2 398 237 39 GLN C C 173.636 0.1 1 399 237 39 GLN CA C 54.603 0.1 1 400 237 39 GLN CB C 31.761 0.1 1 401 237 39 GLN CG C 34.722 0.1 1 402 237 39 GLN N N 128.567 0.1 1 403 237 39 GLN NE2 N 112.756 0.006 1 404 238 40 ILE H H 8.851 0.020 1 405 238 40 ILE HA H 5.087 0.020 1 406 238 40 ILE HB H 1.781 0.020 1 407 238 40 ILE HD1 H 0.709 0.020 1 408 238 40 ILE HG12 H 1.808 0.020 2 409 238 40 ILE HG13 H 1.808 0.020 2 410 238 40 ILE HG2 H 0.741 0.020 1 411 238 40 ILE C C 174.390 0.1 1 412 238 40 ILE CA C 60.582 0.1 1 413 238 40 ILE CB C 40.048 0.1 1 414 238 40 ILE CD1 C 14.029 0.1 1 415 238 40 ILE CG1 C 28.278 0.1 1 416 238 40 ILE CG2 C 19.218 0.1 1 417 238 40 ILE N N 123.962 0.1 1 418 239 41 VAL H H 9.090 0.020 1 419 239 41 VAL HA H 4.822 0.020 1 420 239 41 VAL HB H 2.161 0.020 1 421 239 41 VAL HG1 H 0.744 0.020 2 422 239 41 VAL HG2 H 0.938 0.020 2 423 239 41 VAL C C 175.487 0.1 1 424 239 41 VAL CA C 59.980 0.1 1 425 239 41 VAL CB C 35.868 0.1 1 426 239 41 VAL CG1 C 21.783 0.1 1 427 239 41 VAL CG2 C 21.797 0.1 1 428 239 41 VAL N N 126.354 0.1 1 429 240 42 ALA H H 9.513 0.020 1 430 240 42 ALA HA H 5.137 0.020 1 431 240 42 ALA HB H 1.322 0.020 1 432 240 42 ALA C C 175.944 0.1 1 433 240 42 ALA CA C 50.591 0.1 1 434 240 42 ALA CB C 22.432 0.1 1 435 240 42 ALA N N 128.406 0.1 1 436 241 43 ARG H H 7.720 0.004 1 437 241 43 ARG HA H 4.959 0.020 1 438 241 43 ARG HB2 H 1.454 0.020 2 439 241 43 ARG HB3 H 1.454 0.020 2 440 241 43 ARG HD2 H 3.110 0.020 2 441 241 43 ARG HD3 H 3.110 0.020 2 442 241 43 ARG HG2 H 1.379 0.020 2 443 241 43 ARG HG3 H 1.379 0.020 2 444 241 43 ARG C C 175.510 0.1 1 445 241 43 ARG CA C 54.162 0.1 1 446 241 43 ARG CB C 31.200 0.1 1 447 241 43 ARG CD C 42.838 0.1 1 448 241 43 ARG CG C 27.631 0.1 1 449 241 43 ARG N N 121.795 0.1 1 450 242 44 LEU H H 9.164 0.020 1 451 242 44 LEU HA H 5.021 0.020 1 452 242 44 LEU HB2 H 1.765 0.020 2 453 242 44 LEU HB3 H 2.207 0.020 2 454 242 44 LEU HD1 H 1.018 0.020 2 455 242 44 LEU HD2 H 0.802 0.020 2 456 242 44 LEU HG H 1.814 0.001 1 457 242 44 LEU C C 177.840 0.1 1 458 242 44 LEU CA C 54.724 0.1 1 459 242 44 LEU CB C 41.712 0.1 1 460 242 44 LEU CD1 C 26.006 0.1 1 461 242 44 LEU CD2 C 23.452 0.1 1 462 242 44 LEU CG C 27.815 0.1 1 463 242 44 LEU N N 129.087 0.1 1 464 243 45 LYS H H 8.396 0.020 1 465 243 45 LYS HA H 3.950 0.020 1 466 243 45 LYS HB2 H 1.890 0.020 2 467 243 45 LYS HB3 H 1.708 0.002 2 468 243 45 LYS HD2 H 1.656 0.020 2 469 243 45 LYS HD3 H 1.784 0.020 2 470 243 45 LYS HE2 H 3.054 0.005 2 471 243 45 LYS HE3 H 3.054 0.005 2 472 243 45 LYS HG2 H 1.320 0.020 2 473 243 45 LYS HG3 H 1.222 0.020 2 474 243 45 LYS CA C 59.016 0.1 1 475 243 45 LYS CB C 34.102 0.1 1 476 243 45 LYS CD C 29.896 0.1 1 477 243 45 LYS CG C 26.660 0.1 1 478 243 45 LYS N N 119.674 0.1 1 479 246 48 ASN HA H 4.709 0.020 1 480 246 48 ASN HB2 H 3.093 0.020 2 481 246 48 ASN HB3 H 2.773 0.020 2 482 246 48 ASN HD21 H 7.573 0.020 2 483 246 48 ASN HD22 H 6.911 0.020 2 484 246 48 ASN C C 175.098 0.1 1 485 246 48 ASN CA C 54.764 0.1 1 486 246 48 ASN CB C 39.265 0.1 1 487 246 48 ASN ND2 N 113.190 0.1 1 488 247 49 ARG H H 7.923 0.004 1 489 247 49 ARG HA H 4.368 0.020 1 490 247 49 ARG HB2 H 1.798 0.003 2 491 247 49 ARG HB3 H 1.798 0.003 2 492 247 49 ARG HD2 H 3.205 0.020 2 493 247 49 ARG HD3 H 3.149 0.020 2 494 247 49 ARG HG2 H 1.648 0.020 2 495 247 49 ARG HG3 H 1.576 0.020 2 496 247 49 ARG C C 175.601 0.1 1 497 247 49 ARG CA C 57.051 0.1 1 498 247 49 ARG CB C 32.121 0.1 1 499 247 49 ARG CD C 43.788 0.021 1 500 247 49 ARG CG C 28.500 0.1 1 501 247 49 ARG N N 119.826 0.1 1 502 248 50 GLN H H 8.547 0.006 1 503 248 50 GLN HA H 5.441 0.020 1 504 248 50 GLN HB2 H 1.988 0.020 2 505 248 50 GLN HB3 H 1.848 0.020 2 506 248 50 GLN HE21 H 7.615 0.020 2 507 248 50 GLN HE22 H 7.082 0.020 2 508 248 50 GLN HG2 H 2.435 0.020 2 509 248 50 GLN HG3 H 1.972 0.020 2 510 248 50 GLN C C 175.578 0.1 1 511 248 50 GLN CA C 55.125 0.1 1 512 248 50 GLN CB C 32.121 0.1 1 513 248 50 GLN CG C 36.035 0.1 1 514 248 50 GLN N N 120.767 0.1 1 515 248 50 GLN NE2 N 111.045 0.1 1 516 249 51 VAL H H 8.630 0.003 1 517 249 51 VAL HA H 4.826 0.020 1 518 249 51 VAL HB H 2.159 0.020 1 519 249 51 VAL HG1 H 0.730 0.020 2 520 249 51 VAL HG2 H 0.911 0.004 2 521 249 51 VAL C C 175.258 0.1 1 522 249 51 VAL CA C 59.338 0.1 1 523 249 51 VAL CB C 36.155 0.1 1 524 249 51 VAL CG1 C 22.121 0.1 1 525 249 51 VAL CG2 C 19.918 0.1 1 526 249 51 VAL N N 116.678 0.1 1 527 250 52 CYS H H 9.095 0.009 1 528 250 52 CYS HA H 5.278 0.020 1 529 250 52 CYS HB2 H 3.675 0.020 2 530 250 52 CYS HB3 H 2.932 0.020 2 531 250 52 CYS C C 174.527 0.1 1 532 250 52 CYS CA C 58.054 0.1 1 533 250 52 CYS CB C 43.162 0.1 1 534 250 52 CYS N N 124.549 0.1 1 535 251 53 ILE H H 8.485 0.009 1 536 251 53 ILE HA H 4.973 0.020 1 537 251 53 ILE HB H 1.547 0.020 1 538 251 53 ILE HD1 H 0.732 0.020 1 539 251 53 ILE HG12 H 1.364 0.020 2 540 251 53 ILE HG13 H 1.150 0.020 2 541 251 53 ILE HG2 H 0.740 0.020 1 542 251 53 ILE C C 173.019 0.1 1 543 251 53 ILE CA C 58.897 0.1 1 544 251 53 ILE CB C 42.201 0.1 1 545 251 53 ILE CD1 C 14.665 0.1 1 546 251 53 ILE CG1 C 27.986 0.028 1 547 251 53 ILE CG2 C 18.126 0.1 1 548 251 53 ILE N N 122.581 0.1 1 549 252 54 ASP H H 7.661 0.006 1 550 252 54 ASP HA H 3.611 0.020 1 551 252 54 ASP HB2 H 2.702 0.020 2 552 252 54 ASP HB3 H 2.266 0.020 2 553 252 54 ASP CA C 51.574 0.1 1 554 252 54 ASP CB C 42.515 0.1 1 555 252 54 ASP N N 125.772 0.1 1 556 253 55 PRO HA H 4.010 0.020 1 557 253 55 PRO HB2 H 1.881 0.020 2 558 253 55 PRO HB3 H 2.171 0.020 2 559 253 55 PRO HD2 H 3.420 0.020 2 560 253 55 PRO HD3 H 3.420 0.020 2 561 253 55 PRO HG2 H 1.872 0.020 2 562 253 55 PRO HG3 H 1.811 0.020 2 563 253 55 PRO C C 176.126 0.1 1 564 253 55 PRO CA C 63.993 0.1 1 565 253 55 PRO CB C 33.002 0.1 1 566 253 55 PRO CD C 51.251 0.1 1 567 253 55 PRO CG C 27.631 0.1 1 568 254 56 LYS H H 7.930 0.004 1 569 254 56 LYS HA H 3.988 0.020 1 570 254 56 LYS HB2 H 1.787 0.003 2 571 254 56 LYS HB3 H 1.747 0.020 2 572 254 56 LYS HD2 H 1.691 0.020 2 573 254 56 LYS HD3 H 1.691 0.020 2 574 254 56 LYS HE2 H 3.026 0.020 2 575 254 56 LYS HE3 H 3.026 0.020 2 576 254 56 LYS HG2 H 1.398 0.020 2 577 254 56 LYS HG3 H 1.361 0.020 2 578 254 56 LYS C C 177.931 0.1 1 579 254 56 LYS CA C 56.770 0.1 1 580 254 56 LYS CB C 32.023 0.1 1 581 254 56 LYS CD C 28.925 0.1 1 582 254 56 LYS CE C 41.868 0.1 1 583 254 56 LYS CG C 25.270 0.1 1 584 254 56 LYS N N 112.924 0.1 1 585 255 57 LEU H H 7.161 0.002 1 586 255 57 LEU HA H 4.059 0.020 1 587 255 57 LEU HB2 H 1.257 0.020 2 588 255 57 LEU HB3 H 1.050 0.020 2 589 255 57 LEU HD1 H 1.079 0.020 2 590 255 57 LEU HD2 H 1.076 0.020 2 591 255 57 LEU HG H 1.900 0.020 1 592 255 57 LEU C C 179.416 0.1 1 593 255 57 LEU CA C 56.088 0.1 1 594 255 57 LEU CB C 42.191 0.1 1 595 255 57 LEU CD1 C 26.013 0.1 1 596 255 57 LEU CD2 C 23.425 0.1 1 597 255 57 LEU CG C 27.631 0.1 1 598 255 57 LEU N N 120.593 0.1 1 599 256 58 LYS H H 8.720 0.001 1 600 256 58 LYS HA H 3.911 0.020 1 601 256 58 LYS HB2 H 2.030 0.020 2 602 256 58 LYS HB3 H 2.030 0.020 2 603 256 58 LYS HD2 H 1.833 0.020 2 604 256 58 LYS HD3 H 1.799 0.006 2 605 256 58 LYS HE2 H 3.060 0.020 2 606 256 58 LYS HE3 H 3.060 0.020 2 607 256 58 LYS HG2 H 1.608 0.020 2 608 256 58 LYS HG3 H 1.571 0.003 2 609 256 58 LYS C C 178.937 0.1 1 610 256 58 LYS CA C 60.301 0.1 1 611 256 58 LYS CB C 32.121 0.1 1 612 256 58 LYS CD C 29.576 0.1 1 613 256 58 LYS CE C 42.495 0.1 1 614 256 58 LYS CG C 25.074 0.1 1 615 256 58 LYS N N 125.479 0.1 1 616 257 59 TRP H H 7.811 0.020 1 617 257 59 TRP HA H 4.664 0.003 1 618 257 59 TRP HB2 H 3.615 0.020 2 619 257 59 TRP HB3 H 3.306 0.020 2 620 257 59 TRP HD1 H 7.743 0.009 1 621 257 59 TRP HE1 H 10.309 0.003 1 622 257 59 TRP HE3 H 7.363 0.006 1 623 257 59 TRP HH2 H 6.722 0.005 1 624 257 59 TRP HZ2 H 7.032 0.008 1 625 257 59 TRP HZ3 H 6.631 0.020 1 626 257 59 TRP C C 178.868 0.1 1 627 257 59 TRP CA C 58.897 0.1 1 628 257 59 TRP CB C 28.036 0.1 1 629 257 59 TRP CD1 C 128.682 0.1 1 630 257 59 TRP CE3 C 121.176 0.1 1 631 257 59 TRP CH2 C 124.023 0.1 1 632 257 59 TRP CZ2 C 114.182 0.1 1 633 257 59 TRP CZ3 C 121.176 0.1 1 634 257 59 TRP N N 113.433 0.1 1 635 257 59 TRP NE1 N 130.751 0.1 1 636 258 60 ILE H H 6.461 0.006 1 637 258 60 ILE HA H 3.304 0.020 1 638 258 60 ILE HB H 1.749 0.020 1 639 258 60 ILE HD1 H 0.533 0.020 1 640 258 60 ILE HG12 H -0.395 0.020 2 641 258 60 ILE HG13 H 0.126 0.020 2 642 258 60 ILE HG2 H 0.527 0.020 1 643 258 60 ILE C C 177.726 0.1 1 644 258 60 ILE CA C 64.314 0.1 1 645 258 60 ILE CB C 35.897 0.1 1 646 258 60 ILE CD1 C 16.953 0.1 1 647 258 60 ILE CG1 C 26.986 0.1 1 648 258 60 ILE CG2 C 17.277 0.1 1 649 258 60 ILE N N 124.379 0.1 1 650 259 61 GLN H H 7.624 0.004 1 651 259 61 GLN HA H 3.748 0.020 1 652 259 61 GLN HB2 H 2.264 0.020 2 653 259 61 GLN HB3 H 2.190 0.020 2 654 259 61 GLN HE21 H 7.078 0.020 2 655 259 61 GLN HE22 H 7.925 0.004 2 656 259 61 GLN HG2 H 2.381 0.020 2 657 259 61 GLN HG3 H 2.381 0.020 2 658 259 61 GLN C C 178.434 0.1 1 659 259 61 GLN CA C 59.379 0.1 1 660 259 61 GLN CB C 28.272 0.1 1 661 259 61 GLN CG C 34.102 0.1 1 662 259 61 GLN N N 119.070 0.1 1 663 259 61 GLN NE2 N 115.396 0.005 1 664 260 62 GLU H H 8.064 0.001 1 665 260 62 GLU HA H 4.083 0.020 1 666 260 62 GLU HB2 H 2.110 0.020 2 667 260 62 GLU HB3 H 2.251 0.020 2 668 260 62 GLU HG2 H 2.530 0.020 2 669 260 62 GLU HG3 H 2.284 0.020 2 670 260 62 GLU C C 179.051 0.1 1 671 260 62 GLU CA C 59.659 0.1 1 672 260 62 GLU CB C 30.457 0.1 1 673 260 62 GLU CG C 37.308 0.1 1 674 260 62 GLU N N 117.166 0.1 1 675 261 63 TYR H H 7.924 0.006 1 676 261 63 TYR HA H 4.254 0.020 1 677 261 63 TYR HB2 H 3.292 0.020 2 678 261 63 TYR HB3 H 3.445 0.001 2 679 261 63 TYR HD1 H 7.173 0.006 1 680 261 63 TYR HD2 H 7.173 0.006 1 681 261 63 TYR HE1 H 6.831 0.020 1 682 261 63 TYR HE2 H 6.831 0.020 1 683 261 63 TYR C C 178.617 0.1 1 684 261 63 TYR CA C 61.184 0.1 1 685 261 63 TYR CB C 39.461 0.1 1 686 261 63 TYR CD1 C 133.083 0.1 1 687 261 63 TYR CE1 C 118.325 0.1 1 688 261 63 TYR N N 121.271 0.1 1 689 262 64 LEU H H 8.260 0.005 1 690 262 64 LEU HA H 3.954 0.020 1 691 262 64 LEU HB2 H 1.952 0.020 2 692 262 64 LEU HB3 H 1.214 0.020 2 693 262 64 LEU HD1 H 0.698 0.020 2 694 262 64 LEU HD2 H 0.754 0.020 2 695 262 64 LEU HG H 1.925 0.020 1 696 262 64 LEU C C 179.553 0.1 1 697 262 64 LEU CA C 58.014 0.1 1 698 262 64 LEU CB C 42.191 0.1 1 699 262 64 LEU CD1 C 26.604 0.1 1 700 262 64 LEU CD2 C 23.313 0.1 1 701 262 64 LEU CG C 26.984 0.1 1 702 262 64 LEU N N 116.299 0.1 1 703 263 65 GLU H H 8.454 0.002 1 704 263 65 GLU HA H 3.840 0.020 1 705 263 65 GLU HB2 H 2.242 0.020 2 706 263 65 GLU HB3 H 2.085 0.020 2 707 263 65 GLU HG2 H 2.476 0.020 2 708 263 65 GLU HG3 H 2.253 0.020 2 709 263 65 GLU C C 179.279 0.1 1 710 263 65 GLU CA C 60.301 0.1 1 711 263 65 GLU CB C 29.870 0.1 1 712 263 65 GLU CG C 37.406 0.1 1 713 263 65 GLU N N 118.616 0.1 1 714 264 66 LYS H H 7.575 0.020 1 715 264 66 LYS HA H 4.212 0.020 1 716 264 66 LYS HB2 H 1.944 0.020 2 717 264 66 LYS HB3 H 2.017 0.001 2 718 264 66 LYS HD2 H 1.715 0.020 2 719 264 66 LYS HD3 H 1.715 0.020 2 720 264 66 LYS HE2 H 3.006 0.004 2 721 264 66 LYS HE3 H 3.006 0.004 2 722 264 66 LYS HG2 H 1.641 0.020 2 723 264 66 LYS HG3 H 1.592 0.020 2 724 264 66 LYS C C 178.457 0.1 1 725 264 66 LYS CA C 58.496 0.1 1 726 264 66 LYS CB C 32.400 0.1 1 727 264 66 LYS CD C 29.249 0.1 1 728 264 66 LYS CE C 42.838 0.1 1 729 264 66 LYS CG C 25.336 0.1 1 730 264 66 LYS N N 117.166 0.1 1 731 265 67 CYS H H 7.918 0.004 1 732 265 67 CYS HA H 4.526 0.020 1 733 265 67 CYS HB2 H 3.074 0.020 2 734 265 67 CYS HB3 H 2.980 0.020 2 735 265 67 CYS C C 174.893 0.1 1 736 265 67 CYS CA C 56.329 0.1 1 737 265 67 CYS CB C 45.235 0.1 1 738 265 67 CYS N N 115.330 0.1 1 739 266 68 LEU H H 7.559 0.002 1 740 266 68 LEU HA H 4.490 0.001 1 741 266 68 LEU HB2 H 1.738 0.020 2 742 266 68 LEU HB3 H 1.595 0.020 2 743 266 68 LEU HD1 H 0.873 0.020 2 744 266 68 LEU HD2 H 0.867 0.020 2 745 266 68 LEU HG H 1.700 0.020 1 746 266 68 LEU C C 176.812 0.1 1 747 266 68 LEU CA C 55.366 0.1 1 748 266 68 LEU CB C 43.278 0.1 1 749 266 68 LEU CD1 C 26.013 0.1 1 750 266 68 LEU CD2 C 23.998 0.1 1 751 266 68 LEU CG C 27.307 0.1 1 752 266 68 LEU N N 120.930 0.1 1 753 267 69 ASN H H 8.265 0.001 1 754 267 69 ASN HA H 4.669 0.020 1 755 267 69 ASN HB2 H 2.853 0.020 2 756 267 69 ASN HB3 H 2.607 0.020 2 757 267 69 ASN HD21 H 7.554 0.020 2 758 267 69 ASN HD22 H 6.813 0.020 2 759 267 69 ASN CA C 53.761 0.1 1 760 267 69 ASN CB C 39.069 0.1 1 761 267 69 ASN N N 120.279 0.1 1 762 267 69 ASN ND2 N 111.986 0.1 1 763 268 70 LYS H H 7.840 0.004 1 764 268 70 LYS HA H 4.175 0.020 1 765 268 70 LYS HB2 H 1.849 0.020 2 766 268 70 LYS HB3 H 1.704 0.020 2 767 268 70 LYS HD2 H 1.681 0.020 2 768 268 70 LYS HD3 H 1.681 0.020 2 769 268 70 LYS HE2 H 3.035 0.003 2 770 268 70 LYS HE3 H 3.035 0.003 2 771 268 70 LYS HG2 H 1.400 0.020 2 772 268 70 LYS HG3 H 1.400 0.020 2 773 268 70 LYS CA C 57.722 0.1 1 774 268 70 LYS CB C 34.102 0.1 1 775 268 70 LYS CD C 29.572 0.1 1 776 268 70 LYS CG C 25.042 0.1 1 777 268 70 LYS N N 127.034 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' 3D_13C-F1-filtered_13C-F3-separateded_NOESY 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_2 _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 1 301 3 MET HA H 4.472 0.020 1 2 301 3 MET HB2 H 2.124 0.020 2 3 301 3 MET HB3 H 2.047 0.020 2 4 301 3 MET HG2 H 2.656 0.002 2 5 301 3 MET HG3 H 2.575 0.020 2 6 301 3 MET C C 176.332 0.1 1 7 301 3 MET CA C 55.902 0.1 1 8 301 3 MET CB C 33.026 0.1 1 9 302 4 GLU H H 8.329 0.020 1 10 302 4 GLU HA H 4.282 0.002 1 11 302 4 GLU HB2 H 2.088 0.020 2 12 302 4 GLU HB3 H 1.986 0.003 2 13 302 4 GLU HG2 H 2.275 0.020 2 14 302 4 GLU HG3 H 2.275 0.020 2 15 302 4 GLU C C 177.132 0.1 1 16 302 4 GLU CA C 57.410 0.1 1 17 302 4 GLU CG C 36.797 0.1 1 18 302 4 GLU N N 121.884 0.1 1 19 303 5 GLY H H 8.335 0.020 1 20 303 5 GLY HA2 H 3.941 0.020 2 21 303 5 GLY HA3 H 3.941 0.020 2 22 303 5 GLY C C 174.207 0.1 1 23 303 5 GLY CA C 45.731 0.1 1 24 303 5 GLY N N 110.055 0.1 1 25 304 6 ILE H H 7.831 0.002 1 26 304 6 ILE HA H 4.269 0.020 1 27 304 6 ILE HB H 1.887 0.020 1 28 304 6 ILE HD1 H 0.848 0.020 1 29 304 6 ILE HG12 H 1.439 0.020 2 30 304 6 ILE HG13 H 1.170 0.020 2 31 304 6 ILE HG2 H 0.902 0.020 1 32 304 6 ILE C C 176.401 0.1 1 33 304 6 ILE CA C 61.558 0.1 1 34 304 6 ILE CB C 39.436 0.1 1 35 304 6 ILE CD1 C 13.418 0.1 1 36 304 6 ILE CG1 C 27.496 0.1 1 37 304 6 ILE CG2 C 18.069 0.1 1 38 304 6 ILE N N 119.606 0.1 1 39 305 7 SER H H 8.324 0.020 1 40 305 7 SER HA H 4.535 0.020 1 41 305 7 SER HB2 H 3.913 0.020 2 42 305 7 SER HB3 H 3.815 0.020 2 43 305 7 SER C C 174.550 0.1 1 44 305 7 SER CA C 58.667 0.1 1 45 305 7 SER CB C 64.072 0.1 1 46 305 7 SER N N 119.717 0.1 1 47 306 8 ILE H H 7.921 0.002 1 48 306 8 ILE HA H 4.205 0.020 1 49 306 8 ILE HB H 1.786 0.020 1 50 306 8 ILE HD1 H 0.777 0.020 1 51 306 8 ILE HG12 H 1.256 0.020 2 52 306 8 ILE HG13 H 1.065 0.020 2 53 306 8 ILE HG2 H 0.774 0.020 1 54 306 8 ILE C C 175.921 0.1 1 55 306 8 ILE CA C 61.935 0.1 1 56 306 8 ILE CB C 39.436 0.1 1 57 306 8 ILE CD1 C 13.418 0.1 1 58 306 8 ILE CG1 C 27.370 0.1 1 59 306 8 ILE CG2 C 18.069 0.1 1 60 306 8 ILE N N 121.730 0.1 1 61 307 9 TYS H H 8.213 0.020 1 62 307 9 TYS HA H 4.791 0.020 1 63 307 9 TYS HB2 H 2.978 0.020 2 64 307 9 TYS HB3 H 3.169 0.020 2 65 307 9 TYS HD1 H 7.271 0.003 1 66 307 9 TYS HD2 H 7.271 0.003 1 67 307 9 TYS HE1 H 7.261 0.003 1 68 307 9 TYS HE2 H 7.261 0.003 1 69 307 9 TYS C C 176.058 0.1 1 70 307 9 TYS CA C 58.165 0.1 1 71 307 9 TYS CB C 39.601 0.1 1 72 307 9 TYS CD1 C 133.603 0.1 1 73 307 9 TYS CE1 C 124.799 0.1 1 74 307 9 TYS N N 123.118 0.1 1 75 308 10 THR H H 8.007 0.020 1 76 308 10 THR HA H 4.419 0.020 1 77 308 10 THR HB H 4.252 0.020 1 78 308 10 THR HG2 H 1.187 0.020 1 79 308 10 THR C C 174.459 0.1 1 80 308 10 THR CA C 62.061 0.1 1 81 308 10 THR CB C 70.608 0.1 1 82 308 10 THR CG2 C 21.965 0.1 1 83 308 10 THR N N 115.642 0.1 1 84 309 11 SER H H 8.211 0.020 1 85 309 11 SER HA H 4.507 0.020 1 86 309 11 SER HB2 H 3.939 0.020 2 87 309 11 SER HB3 H 3.900 0.020 2 88 309 11 SER C C 174.504 0.1 1 89 309 11 SER CA C 58.919 0.1 1 90 309 11 SER CB C 64.198 0.1 1 91 309 11 SER N N 117.260 0.1 1 92 310 12 ASP H H 8.323 0.020 1 93 310 12 ASP HA H 4.620 0.020 1 94 310 12 ASP HB2 H 2.704 0.020 2 95 310 12 ASP HB3 H 2.657 0.020 2 96 310 12 ASP C C 176.058 0.1 1 97 310 12 ASP CA C 55.022 0.1 1 98 310 12 ASP CB C 41.825 0.1 1 99 310 12 ASP N N 122.020 0.1 1 100 311 13 ASN H H 8.230 0.020 1 101 311 13 ASN HA H 4.707 0.020 1 102 311 13 ASN HB2 H 2.834 0.020 2 103 311 13 ASN HB3 H 2.687 0.020 2 104 311 13 ASN C C 175.030 0.1 1 105 311 13 ASN CA C 53.765 0.1 1 106 311 13 ASN CB C 39.562 0.1 1 107 311 13 ASN N N 118.317 0.1 1 108 312 14 TYS H H 8.135 0.020 1 109 312 14 TYS HA H 4.641 0.020 1 110 312 14 TYS HB2 H 3.047 0.020 2 111 312 14 TYS HB3 H 3.128 0.020 2 112 312 14 TYS HD1 H 7.275 0.020 1 113 312 14 TYS HD2 H 7.275 0.020 1 114 312 14 TYS HE1 H 7.263 0.020 1 115 312 14 TYS HE2 H 7.263 0.020 1 116 312 14 TYS C C 176.081 0.1 1 117 312 14 TYS CA C 58.793 0.1 1 118 312 14 TYS CB C 39.925 0.1 1 119 312 14 TYS CD1 C 133.085 0.1 1 120 312 14 TYS CE1 C 124.281 0.1 1 121 312 14 TYS N N 120.283 0.1 1 122 313 15 THR H H 7.993 0.020 1 123 313 15 THR HA H 4.301 0.020 1 124 313 15 THR HB H 4.211 0.020 1 125 313 15 THR HG2 H 1.189 0.020 1 126 313 15 THR C C 174.413 0.1 1 127 313 15 THR CA C 62.187 0.1 1 128 313 15 THR CB C 70.341 0.1 1 129 313 15 THR CG2 C 21.965 0.1 1 130 313 15 THR N N 115.937 0.1 1 131 314 16 GLU H H 8.378 0.020 1 132 314 16 GLU HA H 4.268 0.001 1 133 314 16 GLU HB2 H 2.069 0.020 2 134 314 16 GLU HB3 H 1.960 0.020 2 135 314 16 GLU HG2 H 2.278 0.020 2 136 314 16 GLU HG3 H 2.278 0.020 2 137 314 16 GLU C C 176.766 0.1 1 138 314 16 GLU CA C 57.410 0.1 1 139 314 16 GLU CB C 30.620 0.1 1 140 314 16 GLU CG C 36.923 0.1 1 141 314 16 GLU N N 123.052 0.1 1 142 315 17 GLU H H 8.326 0.020 1 143 315 17 GLU HA H 4.274 0.020 1 144 315 17 GLU HB2 H 2.066 0.020 2 145 315 17 GLU HB3 H 1.959 0.020 2 146 315 17 GLU HG2 H 2.278 0.020 2 147 315 17 GLU HG3 H 2.278 0.020 2 148 315 17 GLU C C 176.880 0.1 1 149 315 17 GLU CA C 57.410 0.1 1 150 315 17 GLU CB C 30.525 0.1 1 151 315 17 GLU CG C 36.923 0.1 1 152 315 17 GLU N N 121.688 0.1 1 153 316 18 MET H H 8.309 0.020 1 154 316 18 MET HA H 4.473 0.020 1 155 316 18 MET HB2 H 2.116 0.020 2 156 316 18 MET HB3 H 2.030 0.020 2 157 316 18 MET HG2 H 2.633 0.001 2 158 316 18 MET HG3 H 2.546 0.020 2 159 316 18 MET C C 177.086 0.1 1 160 316 18 MET CA C 56.279 0.1 1 161 316 18 MET CB C 33.026 0.1 1 162 316 18 MET N N 121.270 0.1 1 163 317 19 GLY H H 8.335 0.020 1 164 317 19 GLY HA2 H 4.054 0.020 2 165 317 19 GLY HA3 H 4.054 0.020 2 166 317 19 GLY C C 174.481 0.1 1 167 317 19 GLY CA C 45.847 0.1 1 168 317 19 GLY N N 110.055 0.1 1 169 318 20 SER H H 8.230 0.020 1 170 318 20 SER HA H 4.476 0.020 1 171 318 20 SER HB2 H 3.940 0.020 2 172 318 20 SER HB3 H 3.880 0.020 2 173 318 20 SER C C 175.327 0.1 1 174 318 20 SER CA C 58.919 0.1 1 175 318 20 SER CB C 64.575 0.1 1 176 318 20 SER N N 115.664 0.1 1 177 319 21 GLY H H 8.354 0.020 1 178 319 21 GLY HA2 H 3.941 0.020 2 179 319 21 GLY HA3 H 3.941 0.020 2 180 319 21 GLY C C 174.002 0.1 1 181 319 21 GLY CA C 45.721 0.1 1 182 319 21 GLY N N 110.872 0.1 1 183 320 22 ASP H H 8.065 0.020 1 184 320 22 ASP HA H 4.621 0.020 1 185 320 22 ASP HB2 H 2.650 0.020 2 186 320 22 ASP HB3 H 2.528 0.020 2 187 320 22 ASP C C 176.355 0.1 1 188 320 22 ASP CA C 54.771 0.1 1 189 320 22 ASP CB C 41.699 0.1 1 190 320 22 ASP N N 120.530 0.1 1 191 321 23 TYS H H 8.187 0.020 1 192 321 23 TYS HA H 4.647 0.020 1 193 321 23 TYS HB2 H 3.032 0.020 2 194 321 23 TYS HB3 H 3.204 0.020 2 195 321 23 TYS HD1 H 7.273 0.002 1 196 321 23 TYS HD2 H 7.273 0.002 1 197 321 23 TYS HE1 H 7.255 0.020 1 198 321 23 TYS HE2 H 7.255 0.020 1 199 321 23 TYS C C 176.058 0.1 1 200 321 23 TYS CA C 58.667 0.1 1 201 321 23 TYS CB C 39.311 0.1 1 202 321 23 TYS CD1 C 133.344 0.1 1 203 321 23 TYS CE1 C 124.540 0.1 1 204 321 23 TYS N N 120.283 0.1 1 205 322 24 ASP H H 8.322 0.020 1 206 322 24 ASP HA H 4.626 0.020 1 207 322 24 ASP HB2 H 2.715 0.020 2 208 322 24 ASP HB3 H 2.658 0.001 2 209 322 24 ASP C C 176.835 0.1 1 210 322 24 ASP CA C 55.022 0.1 1 211 322 24 ASP CB C 41.825 0.1 1 212 322 24 ASP N N 121.417 0.1 1 213 323 25 SER H H 8.155 0.020 1 214 323 25 SER HA H 4.391 0.020 1 215 323 25 SER HB2 H 3.940 0.020 2 216 323 25 SER HB3 H 3.902 0.020 2 217 323 25 SER C C 175.075 0.1 1 218 323 25 SER CA C 59.347 0.1 1 219 323 25 SER CB C 63.879 0.1 1 220 323 25 SER N N 116.126 0.1 1 221 324 26 MET H H 8.221 0.020 1 222 324 26 MET HA H 4.476 0.020 1 223 324 26 MET HB2 H 2.129 0.020 2 224 324 26 MET HB3 H 2.032 0.020 2 225 324 26 MET HG2 H 2.617 0.020 2 226 324 26 MET HG3 H 2.535 0.020 2 227 324 26 MET C C 176.355 0.1 1 228 324 26 MET CA C 56.279 0.1 1 229 324 26 MET CB C 32.900 0.1 1 230 324 26 MET CG C 32.900 0.1 1 231 324 26 MET N N 121.210 0.1 1 232 325 27 LYS H H 8.025 0.020 1 233 325 27 LYS HA H 4.312 0.020 1 234 325 27 LYS HB2 H 1.832 0.020 2 235 325 27 LYS HB3 H 1.753 0.020 2 236 325 27 LYS HD2 H 1.664 0.020 2 237 325 27 LYS HD3 H 1.664 0.020 2 238 325 27 LYS HE2 H 2.997 0.020 2 239 325 27 LYS HE3 H 2.997 0.020 2 240 325 27 LYS HG2 H 1.420 0.020 2 241 325 27 LYS HG3 H 1.420 0.020 2 242 325 27 LYS C C 176.355 0.1 1 243 325 27 LYS CA C 56.656 0.1 1 244 325 27 LYS CB C 33.529 0.1 1 245 325 27 LYS CD C 29.632 0.1 1 246 325 27 LYS CE C 42.579 0.1 1 247 325 27 LYS CG C 25.107 0.1 1 248 325 27 LYS N N 121.457 0.1 1 249 326 28 GLU H H 8.222 0.020 1 250 326 28 GLU N N 122.740 0.1 1 251 327 29 PRO HA H 4.355 0.020 1 252 327 29 PRO HB2 H 2.217 0.020 2 253 327 29 PRO HB3 H 1.805 0.020 2 254 327 29 PRO HD2 H 3.787 0.020 2 255 327 29 PRO HD3 H 3.683 0.020 2 256 327 29 PRO HG2 H 1.992 0.020 2 257 327 29 PRO HG3 H 1.992 0.020 2 258 327 29 PRO C C 176.812 0.1 1 259 327 29 PRO CA C 63.821 0.1 1 260 327 29 PRO CB C 32.272 0.1 1 261 327 29 PRO CD C 51.000 0.1 1 262 327 29 PRO CG C 27.873 0.1 1 263 328 30 ALA H H 8.267 0.020 1 264 328 30 ALA HA H 4.269 0.020 1 265 328 30 ALA HB H 1.322 0.020 1 266 328 30 ALA C C 177.589 0.1 1 267 328 30 ALA CA C 52.873 0.1 1 268 328 30 ALA CB C 19.703 0.1 1 269 328 30 ALA N N 123.577 0.1 1 270 329 31 PHE H H 8.019 0.020 1 271 329 31 PHE HA H 4.621 0.020 1 272 329 31 PHE HB2 H 3.127 0.020 2 273 329 31 PHE HB3 H 3.049 0.020 2 274 329 31 PHE HD1 H 7.261 0.020 1 275 329 31 PHE HD2 H 7.261 0.020 1 276 329 31 PHE HE1 H 7.368 0.020 1 277 329 31 PHE HE2 H 7.368 0.020 1 278 329 31 PHE HZ H 7.320 0.020 1 279 329 31 PHE C C 175.624 0.1 1 280 329 31 PHE CA C 58.039 0.1 1 281 329 31 PHE CB C 40.055 0.1 1 282 329 31 PHE CD1 C 132.047 0.1 1 283 329 31 PHE CE1 C 132.047 0.1 1 284 329 31 PHE CZ C 129.978 0.1 1 285 329 31 PHE N N 118.994 0.1 1 286 330 32 ARG H H 8.029 0.020 1 287 330 32 ARG HA H 4.309 0.020 1 288 330 32 ARG HB2 H 1.817 0.020 2 289 330 32 ARG HB3 H 1.710 0.020 2 290 330 32 ARG HD2 H 3.168 0.020 2 291 330 32 ARG HD3 H 3.168 0.020 2 292 330 32 ARG HG2 H 1.550 0.020 2 293 330 32 ARG HG3 H 1.550 0.020 2 294 330 32 ARG C C 175.875 0.1 1 295 330 32 ARG CA C 56.154 0.1 1 296 330 32 ARG CB C 31.643 0.1 1 297 330 32 ARG CD C 43.961 0.1 1 298 330 32 ARG CG C 27.300 0.1 1 299 330 32 ARG N N 122.929 0.1 1 300 331 33 GLU H H 8.374 0.020 1 301 331 33 GLU HA H 4.276 0.020 1 302 331 33 GLU HB2 H 2.063 0.020 2 303 331 33 GLU HB3 H 1.960 0.020 2 304 331 33 GLU HG2 H 2.279 0.020 2 305 331 33 GLU HG3 H 2.279 0.020 2 306 331 33 GLU C C 176.766 0.1 1 307 331 33 GLU CA C 57.285 0.1 1 308 331 33 GLU CB C 30.512 0.1 1 309 331 33 GLU CG C 36.797 0.1 1 310 331 33 GLU N N 122.719 0.1 1 311 332 34 GLU H H 8.509 0.020 1 312 332 34 GLU HA H 4.271 0.020 1 313 332 34 GLU HB2 H 2.063 0.020 2 314 332 34 GLU HB3 H 1.957 0.020 2 315 332 34 GLU HG2 H 2.273 0.020 2 316 332 34 GLU HG3 H 2.273 0.020 2 317 332 34 GLU C C 176.560 0.1 1 318 332 34 GLU CA C 57.400 0.1 1 319 332 34 GLU CB C 30.530 0.044 1 320 332 34 GLU CG C 36.797 0.1 1 321 332 34 GLU N N 122.122 0.1 1 322 333 35 ASN H H 8.362 0.020 1 323 333 35 ASN HA H 4.693 0.020 1 324 333 35 ASN HB2 H 2.831 0.020 2 325 333 35 ASN HB3 H 2.751 0.020 2 326 333 35 ASN C C 175.258 0.1 1 327 333 35 ASN CA C 53.765 0.1 1 328 333 35 ASN CB C 39.562 0.1 1 329 333 35 ASN N N 119.552 0.1 1 330 334 36 ALA H H 8.155 0.020 1 331 334 36 ALA HA H 4.265 0.020 1 332 334 36 ALA HB H 1.326 0.020 1 333 334 36 ALA C C 177.520 0.1 1 334 334 36 ALA CA C 52.873 0.1 1 335 334 36 ALA CB C 19.703 0.1 1 336 334 36 ALA N N 124.376 0.1 1 337 335 37 ASN H H 8.210 0.020 1 338 335 37 ASN HA H 4.688 0.020 1 339 335 37 ASN HB2 H 2.749 0.020 2 340 335 37 ASN HB3 H 2.689 0.020 2 341 335 37 ASN C C 175.144 0.1 1 342 335 37 ASN CA C 53.640 0.1 1 343 335 37 ASN CB C 39.311 0.1 1 344 335 37 ASN N N 117.103 0.1 1 345 336 38 PHE H H 7.997 0.020 1 346 336 38 PHE HA H 4.623 0.020 1 347 336 38 PHE HB2 H 3.208 0.020 2 348 336 38 PHE HB3 H 3.044 0.020 2 349 336 38 PHE HD1 H 7.267 0.020 1 350 336 38 PHE HD2 H 7.267 0.020 1 351 336 38 PHE HE1 H 7.383 0.020 1 352 336 38 PHE HE2 H 7.383 0.020 1 353 336 38 PHE C C 175.601 0.1 1 354 336 38 PHE CA C 58.165 0.1 1 355 336 38 PHE CB C 39.939 0.1 1 356 336 38 PHE CD1 C 132.309 0.1 1 357 336 38 PHE CE1 C 131.791 0.1 1 358 336 38 PHE N N 120.229 0.1 1 359 337 39 ASN H H 8.272 0.020 1 360 337 39 ASN HA H 4.702 0.020 1 361 337 39 ASN HB2 H 2.834 0.020 2 362 337 39 ASN HB3 H 2.696 0.020 2 363 337 39 ASN C C 174.047 0.1 1 364 337 39 ASN CA C 53.891 0.1 1 365 337 39 ASN CB C 39.688 0.1 1 366 337 39 ASN N N 120.594 0.1 1 367 338 40 LYS H H 7.697 0.020 1 368 338 40 LYS HA H 4.164 0.020 1 369 338 40 LYS HB2 H 1.833 0.020 2 370 338 40 LYS HB3 H 1.710 0.020 2 371 338 40 LYS HD2 H 1.674 0.020 2 372 338 40 LYS HD3 H 1.674 0.020 2 373 338 40 LYS HE2 H 2.998 0.020 2 374 338 40 LYS HE3 H 2.998 0.020 2 375 338 40 LYS HG2 H 1.376 0.020 2 376 338 40 LYS HG3 H 1.376 0.020 2 377 338 40 LYS CA C 58.046 0.1 1 378 338 40 LYS CB C 34.102 0.1 1 379 338 40 LYS CD C 29.896 0.1 1 380 338 40 LYS CE C 42.838 0.1 1 381 338 40 LYS CG C 25.042 0.1 1 382 338 40 LYS N N 126.523 0.1 1 stop_ save_