data_15636 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of SDF1 in complex with the CXCR4 N-terminus containing no sulfotyrosines ; _BMRB_accession_number 15636 _BMRB_flat_file_name bmr15636.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" 1240 "13C chemical shifts" 850 "15N chemical shifts" 212 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' 15637 'CXCL12/SDF1-alpha, CXCR4 containing a sulfotyrosine' 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 15637 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 ; GSMEGISIYTSDNYTEEMGS GDYDSMKEPAFREENANFNK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 GLU 5 GLY 6 ILE 7 SER 8 ILE 9 TYR 10 THR 11 SER 12 ASP 13 ASN 14 TYR 15 THR 16 GLU 17 GLU 18 MET 19 GLY 20 SER 21 GLY 22 ASP 23 TYR 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 2015-01-30 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 15635 CXCR4 100.00 40 97.50 97.50 5.24e-18 PDB 2K03 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing A Sulfotyrosine At Postition 21" 100.00 40 97.50 97.50 5.24e-18 PDB 2K04 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing No Sulfotyrosines" 100.00 40 100.00 100.00 4.33e-19 DBJ BAA01722 "HM89 [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 DBJ BAG35177 "unnamed protein product [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 EMBL CAA50641 "NPYRL [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 EMBL CAA75034 "chemokine receptor [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 GB AAA03209 "G protein-coupled receptor [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 GB AAA16594 "neuropeptide Y receptor [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 GB AAA16617 "seven transmembrane segment receptor [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 GB AAB81970 "chemokine receptor-4 [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 GB AAB93982 "chemokine receptor [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 REF NP_001009047 "C-X-C chemokine receptor type 4 [Pan troglodytes]" 95.00 352 97.37 97.37 3.11e-18 REF NP_003458 "C-X-C chemokine receptor type 4 isoform b [Homo sapiens]" 95.00 352 97.37 97.37 3.11e-18 REF XP_003822867 "PREDICTED: C-X-C chemokine receptor type 4 [Pan paniscus]" 95.00 352 97.37 97.37 3.11e-18 SP P61072 "RecName: Full=C-X-C chemokine receptor type 4; Short=CXC-R4; Short=CXCR-4; AltName: Full=Fusin; AltName: Full=Stromal cell-deri" 95.00 352 97.37 97.37 3.11e-18 SP P61073 "RecName: Full=C-X-C chemokine receptor type 4; Short=CXC-R4; Short=CXCR-4; AltName: Full=FB22; AltName: Full=Fusin; AltName: Fu" 95.00 352 97.37 97.37 3.11e-18 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' . Escherichia coli SD13009[pREP4] pQE30-6HT $CXCR4 'recombinant technology' . Escherichia coli SD13009[pREP4] pQE30-GB1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.310 mM CXCL12 U-15N/13C (dimer concentration), 0.775 mM unlabled CXCR4, 25 mM MES(d13)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly .31 mM '[U-100% 13C; U-100% 15N]' $assembly .775 mM 'natural abundance' MES(d13) 25 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM CXCR4 U-15N/13C, 0.625 mM CXCL12 unlabeled (dimer concentration), 25 mM MES(d13)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.0 mM '[U-100% 13C; U-100% 15N]' $assembly 0.625 mM 'natural abundance' MES(d13) 25 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement 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_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2004 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version 1.1.0 loop_ _Vendor _Address _Electronic_address 'R.W. Glaser' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 4.509 0.020 1 4 2 4 PRO HB2 H 2.309 0.020 2 5 2 4 PRO HB3 H 1.936 0.020 2 6 2 4 PRO HD2 H 3.885 0.020 2 7 2 4 PRO HD3 H 3.678 0.020 2 8 2 4 PRO HG2 H 2.054 0.020 2 9 2 4 PRO HG3 H 2.054 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 4.152 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 4.494 0.020 1 27 4 6 SER HB2 H 3.874 0.020 2 28 4 6 SER HB3 H 3.874 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 4.406 0.020 1 35 5 7 LEU HB2 H 1.604 0.020 2 36 5 7 LEU HB3 H 1.604 0.020 2 37 5 7 LEU HD1 H 0.943 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 43.083 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 3.829 0.020 2 46 6 8 SER HB3 H 3.829 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 7.954 0.020 1 52 7 9 TYR HA H 4.585 0.020 1 53 7 9 TYR HB2 H 3.089 0.020 2 54 7 9 TYR HB3 H 2.963 0.020 2 55 7 9 TYR HD1 H 7.122 0.020 1 56 7 9 TYR HD2 H 7.122 0.020 1 57 7 9 TYR HE1 H 6.847 0.020 1 58 7 9 TYR HE2 H 6.847 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 4.349 0.001 1 67 8 10 ARG HB2 H 1.837 0.020 2 68 8 10 ARG HB3 H 1.736 0.001 2 69 8 10 ARG HD2 H 3.175 0.020 2 70 8 10 ARG HD3 H 3.175 0.020 2 71 8 10 ARG HG2 H 1.555 0.020 2 72 8 10 ARG HG3 H 1.555 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 5.004 0.020 1 81 9 11 CYS HB2 H 3.184 0.020 2 82 9 11 CYS HB3 H 2.754 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 4.340 0.001 1 88 10 12 PRO HB2 H 2.327 0.020 2 89 10 12 PRO HB3 H 1.914 0.002 2 90 10 12 PRO HD2 H 3.893 0.020 2 91 10 12 PRO HD3 H 3.893 0.020 2 92 10 12 PRO HG2 H 2.060 0.020 2 93 10 12 PRO HG3 H 2.060 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 8.662 0.020 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 4.075 0.001 1 103 12 14 ARG HB2 H 1.585 0.001 2 104 12 14 ARG HB3 H 1.585 0.001 2 105 12 14 ARG HD2 H 3.077 0.020 2 106 12 14 ARG HD3 H 3.077 0.020 2 107 12 14 ARG HG2 H 1.335 0.014 2 108 12 14 ARG HG3 H 1.287 0.002 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 7.603 0.020 1 116 13 15 PHE HA H 4.515 0.001 1 117 13 15 PHE HB2 H 3.095 0.020 2 118 13 15 PHE HB3 H 2.823 0.020 2 119 13 15 PHE HD1 H 7.217 0.020 1 120 13 15 PHE HD2 H 7.217 0.020 1 121 13 15 PHE HE1 H 7.351 0.020 1 122 13 15 PHE HE2 H 7.351 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 8.112 0.020 1 130 14 16 PHE HA H 4.783 0.020 1 131 14 16 PHE HB2 H 2.931 0.020 2 132 14 16 PHE HB3 H 2.785 0.020 2 133 14 16 PHE HD1 H 7.036 0.020 1 134 14 16 PHE HD2 H 7.036 0.020 1 135 14 16 PHE HE1 H 7.325 0.020 1 136 14 16 PHE HE2 H 7.325 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 8.820 0.020 1 144 15 17 GLU HA H 4.616 0.020 1 145 15 17 GLU HB2 H 2.039 0.002 2 146 15 17 GLU HB3 H 2.173 0.001 2 147 15 17 GLU HG2 H 2.413 0.020 2 148 15 17 GLU HG3 H 2.343 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 122.825 0.1 1 154 16 18 SER H H 8.746 0.020 1 155 16 18 SER HA H 4.759 0.020 1 156 16 18 SER HB2 H 3.921 0.020 2 157 16 18 SER HB3 H 3.799 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 4.859 0.020 1 164 17 19 HIS HB2 H 3.248 0.020 2 165 17 19 HIS HB3 H 3.248 0.020 2 166 17 19 HIS HD2 H 7.162 0.020 1 167 17 19 HIS HE1 H 8.024 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 29.870 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 7.211 0.020 1 175 18 20 VAL HA H 4.160 0.020 1 176 18 20 VAL HB H 1.970 0.020 1 177 18 20 VAL HG1 H 0.916 0.020 2 178 18 20 VAL HG2 H 0.916 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 22.460 0.1 1 183 18 20 VAL N N 120.872 0.1 1 184 19 21 ALA H H 8.535 0.020 1 185 19 21 ALA HA H 4.402 0.020 1 186 19 21 ALA HB H 1.379 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 7.815 0.020 1 192 20 22 ARG HA H 2.495 0.003 1 193 20 22 ARG HB2 H 1.076 0.002 2 194 20 22 ARG HB3 H 0.461 0.002 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 1.194 0.001 2 198 20 22 ARG HG3 H 0.860 0.003 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 8.135 0.020 1 206 21 23 ALA HA H 4.070 0.020 1 207 21 23 ALA HB H 1.322 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 7.712 0.020 1 213 22 24 ASN HA H 5.008 0.020 1 214 22 24 ASN HB2 H 3.110 0.020 2 215 22 24 ASN HB3 H 2.682 0.020 2 216 22 24 ASN HD21 H 7.610 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 111.971 0.1 1 223 23 25 VAL H H 7.508 0.020 1 224 23 25 VAL HA H 4.896 0.020 1 225 23 25 VAL HB H 1.756 0.020 1 226 23 25 VAL HG1 H 0.775 0.020 2 227 23 25 VAL HG2 H 0.785 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 21.812 0.1 1 233 23 25 VAL N N 119.721 0.1 1 234 24 26 LYS H H 9.483 0.020 1 235 24 26 LYS HA H 4.350 0.001 1 236 24 26 LYS HB2 H 1.685 0.020 2 237 24 26 LYS HB3 H 1.302 0.020 2 238 24 26 LYS HD2 H 1.659 0.001 2 239 24 26 LYS HD3 H 1.659 0.001 2 240 24 26 LYS HE2 H 3.044 0.002 2 241 24 26 LYS HE3 H 3.044 0.002 2 242 24 26 LYS HG2 H 1.416 0.020 2 243 24 26 LYS HG3 H 1.349 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 128.029 0.1 1 251 25 27 HIS H H 7.223 0.020 1 252 25 27 HIS HA H 4.979 0.020 1 253 25 27 HIS HB2 H 3.655 0.001 2 254 25 27 HIS HB3 H 3.107 0.020 2 255 25 27 HIS HD2 H 6.578 0.020 1 256 25 27 HIS HE1 H 7.859 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 32.904 0.1 1 260 25 27 HIS CD2 C 121.435 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 8.149 0.020 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 1.272 0.020 2 267 26 28 LEU HD1 H 0.579 0.020 2 268 26 28 LEU HD2 H 0.793 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 26.337 0.1 1 276 26 28 LEU N N 117.106 0.1 1 277 27 29 LYS H H 9.578 0.020 1 278 27 29 LYS HA H 5.385 0.002 1 279 27 29 LYS HB2 H 1.579 0.002 2 280 27 29 LYS HB3 H 1.579 0.002 2 281 27 29 LYS HD2 H 1.096 0.020 2 282 27 29 LYS HD3 H 1.008 0.001 2 283 27 29 LYS HE2 H 2.507 0.002 2 284 27 29 LYS HE3 H 2.331 0.001 2 285 27 29 LYS HG2 H 1.048 0.020 2 286 27 29 LYS HG3 H 1.274 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 41.402 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 9.133 0.020 1 295 28 30 ILE HA H 4.925 0.002 1 296 28 30 ILE HB H 1.876 0.020 1 297 28 30 ILE HD1 H 0.795 0.020 1 298 28 30 ILE HG12 H 1.519 0.020 2 299 28 30 ILE HG13 H 1.519 0.020 2 300 28 30 ILE HG2 H 0.973 0.002 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 14.047 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 8.830 0.020 1 309 29 31 LEU HA H 4.533 0.020 1 310 29 31 LEU HB2 H 2.338 0.020 2 311 29 31 LEU HB3 H 1.957 0.020 2 312 29 31 LEU HD1 H 0.896 0.020 2 313 29 31 LEU HD2 H 0.823 0.020 2 314 29 31 LEU C C 176.012 0.1 1 315 29 31 LEU CA C 55.406 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 8.211 0.020 1 321 30 32 ASN HA H 5.014 0.020 1 322 30 32 ASN HB2 H 2.919 0.020 2 323 30 32 ASN HB3 H 2.368 0.020 2 324 30 32 ASN HD21 H 7.606 0.020 2 325 30 32 ASN HD22 H 6.255 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 7.896 0.020 1 332 31 33 THR HA H 4.842 0.001 1 333 31 33 THR HB H 4.195 0.001 1 334 31 33 THR HG2 H 1.205 0.020 1 335 31 33 THR CA C 58.369 0.1 1 336 31 33 THR CB C 70.011 0.1 1 337 31 33 THR CG2 C 22.136 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 2.334 0.001 2 342 32 34 PRO HD2 H 3.775 0.020 2 343 32 34 PRO HD3 H 3.775 0.020 2 344 32 34 PRO HG2 H 1.966 0.020 2 345 32 34 PRO HG3 H 1.966 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 8.256 0.020 1 351 33 35 ASN HA H 4.651 0.020 1 352 33 35 ASN HB2 H 2.759 0.020 2 353 33 35 ASN HB3 H 2.759 0.020 2 354 33 35 ASN HD21 H 7.570 0.020 2 355 33 35 ASN HD22 H 6.892 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 7.548 0.020 1 362 34 36 CYS HA H 4.693 0.006 1 363 34 36 CYS HB2 H 3.155 0.003 2 364 34 36 CYS HB3 H 3.027 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 8.469 0.020 1 370 35 37 ALA HA H 4.252 0.020 1 371 35 37 ALA HB H 1.463 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 8.315 0.020 1 377 36 38 CYS HA H 4.211 0.020 1 378 36 38 CYS HB2 H 3.477 0.020 2 379 36 38 CYS HB3 H 2.666 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 8.926 0.020 1 385 37 39 GLN HA H 4.609 0.020 1 386 37 39 GLN HB2 H 2.328 0.020 2 387 37 39 GLN HB3 H 2.328 0.020 2 388 37 39 GLN HE21 H 7.252 0.020 2 389 37 39 GLN HE22 H 6.892 0.020 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 112.750 0.1 1 398 38 40 ILE H H 8.874 0.020 1 399 38 40 ILE HA H 5.093 0.001 1 400 38 40 ILE HB H 1.800 0.001 1 401 38 40 ILE HD1 H 0.728 0.020 1 402 38 40 ILE HG12 H 1.815 0.002 2 403 38 40 ILE HG13 H 1.815 0.002 2 404 38 40 ILE HG2 H 0.761 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 14.371 0.1 1 409 38 40 ILE CG1 C 28.553 0.1 1 410 38 40 ILE CG2 C 19.224 0.1 1 411 38 40 ILE N N 123.962 0.1 1 412 39 41 VAL H H 9.120 0.020 1 413 39 41 VAL HA H 4.905 0.020 1 414 39 41 VAL HB H 2.186 0.020 1 415 39 41 VAL HG1 H 0.896 0.020 2 416 39 41 VAL HG2 H 0.986 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 22.136 0.1 1 421 39 41 VAL CG2 C 22.136 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 5.154 0.020 1 425 40 42 ALA HB H 1.341 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 7.706 0.020 1 431 41 43 ARG HA H 4.978 0.005 1 432 41 43 ARG HB2 H 1.474 0.002 2 433 41 43 ARG HB3 H 1.474 0.002 2 434 41 43 ARG HD2 H 3.111 0.001 2 435 41 43 ARG HD3 H 3.111 0.001 2 436 41 43 ARG HG2 H 1.383 0.020 2 437 41 43 ARG HG3 H 1.383 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 42.649 0.1 1 442 41 43 ARG CG C 27.631 0.1 1 443 41 43 ARG N N 121.663 0.1 1 444 42 44 LEU H H 9.164 0.020 1 445 42 44 LEU HA H 5.023 0.020 1 446 42 44 LEU HB2 H 1.790 0.020 2 447 42 44 LEU HB3 H 2.207 0.020 2 448 42 44 LEU HD1 H 1.022 0.020 2 449 42 44 LEU HD2 H 0.807 0.020 2 450 42 44 LEU HG H 1.813 0.020 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 25.759 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 8.414 0.020 1 459 43 45 LYS HA H 3.954 0.004 1 460 43 45 LYS HB2 H 1.900 0.020 2 461 43 45 LYS HB3 H 1.707 0.002 2 462 43 45 LYS HD2 H 1.656 0.020 2 463 43 45 LYS HD3 H 1.767 0.001 2 464 43 45 LYS HE2 H 3.054 0.004 2 465 43 45 LYS HE3 H 3.054 0.004 2 466 43 45 LYS HG2 H 1.344 0.004 2 467 43 45 LYS HG3 H 1.260 0.022 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 4.723 0.020 1 474 46 48 ASN HB2 H 3.133 0.020 2 475 46 48 ASN HB3 H 2.766 0.020 2 476 46 48 ASN HD21 H 7.573 0.020 2 477 46 48 ASN HD22 H 6.925 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 7.914 0.020 1 483 47 49 ARG HA H 4.352 0.001 1 484 47 49 ARG HB2 H 1.797 0.020 2 485 47 49 ARG HB3 H 1.797 0.020 2 486 47 49 ARG HD2 H 3.222 0.020 2 487 47 49 ARG HD3 H 3.172 0.020 2 488 47 49 ARG HG2 H 1.662 0.001 2 489 47 49 ARG HG3 H 1.598 0.002 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 43.767 0.1 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 8.542 0.020 1 497 48 50 GLN HA H 5.495 0.020 1 498 48 50 GLN HB2 H 1.988 0.020 2 499 48 50 GLN HB3 H 1.873 0.020 2 500 48 50 GLN HE21 H 7.608 0.020 2 501 48 50 GLN HE22 H 7.082 0.020 2 502 48 50 GLN HG2 H 2.435 0.001 2 503 48 50 GLN HG3 H 2.435 0.001 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 8.649 0.020 1 511 49 51 VAL HA H 4.833 0.020 1 512 49 51 VAL HB H 2.186 0.020 1 513 49 51 VAL HG1 H 0.967 0.020 2 514 49 51 VAL HG2 H 0.946 0.020 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 21.943 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 9.099 0.020 1 522 50 52 CYS HA H 5.308 0.020 1 523 50 52 CYS HB2 H 3.698 0.020 2 524 50 52 CYS HB3 H 2.973 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 43.375 0.1 1 528 50 52 CYS N N 124.549 0.1 1 529 51 53 ILE H H 8.479 0.020 1 530 51 53 ILE HA H 4.974 0.020 1 531 51 53 ILE HB H 1.575 0.020 1 532 51 53 ILE HD1 H 0.759 0.020 1 533 51 53 ILE HG12 H 1.379 0.020 2 534 51 53 ILE HG13 H 1.178 0.020 2 535 51 53 ILE HG2 H 0.765 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 28.010 0.1 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 7.642 0.020 1 544 52 54 ASP HA H 3.619 0.020 1 545 52 54 ASP HB2 H 2.720 0.003 2 546 52 54 ASP HB3 H 2.247 0.001 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 4.023 0.001 1 551 53 55 PRO HB2 H 1.904 0.002 2 552 53 55 PRO HB3 H 2.178 0.020 2 553 53 55 PRO HD2 H 3.442 0.001 2 554 53 55 PRO HD3 H 3.442 0.001 2 555 53 55 PRO HG2 H 1.892 0.001 2 556 53 55 PRO HG3 H 1.825 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 0.020 1 563 54 56 LYS HA H 4.000 0.002 1 564 54 56 LYS HB2 H 1.787 0.020 2 565 54 56 LYS HB3 H 1.747 0.020 2 566 54 56 LYS HD2 H 1.710 0.003 2 567 54 56 LYS HD3 H 1.710 0.003 2 568 54 56 LYS HE2 H 3.040 0.002 2 569 54 56 LYS HE3 H 3.040 0.002 2 570 54 56 LYS HG2 H 1.417 0.001 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 0.020 1 580 55 57 LEU HA H 4.065 0.001 1 581 55 57 LEU HB2 H 1.272 0.020 2 582 55 57 LEU HB3 H 1.072 0.020 2 583 55 57 LEU HD1 H 1.095 0.020 2 584 55 57 LEU HD2 H 1.094 0.020 2 585 55 57 LEU HG H 1.927 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 42.397 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 8.716 0.020 1 594 56 58 LYS HA H 3.937 0.020 1 595 56 58 LYS HB2 H 2.049 0.020 2 596 56 58 LYS HB3 H 2.049 0.020 2 597 56 58 LYS HD2 H 1.833 0.020 2 598 56 58 LYS HD3 H 1.798 0.002 2 599 56 58 LYS HE2 H 3.102 0.001 2 600 56 58 LYS HE3 H 3.102 0.001 2 601 56 58 LYS HG2 H 1.613 0.001 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 7.827 0.020 1 611 57 59 TRP HA H 4.664 0.020 1 612 57 59 TRP HB2 H 3.633 0.020 2 613 57 59 TRP HB3 H 3.317 0.020 2 614 57 59 TRP HD1 H 7.738 0.020 1 615 57 59 TRP HE1 H 10.306 0.020 1 616 57 59 TRP HE3 H 7.376 0.020 1 617 57 59 TRP HH2 H 6.723 0.020 1 618 57 59 TRP HZ2 H 7.025 0.020 1 619 57 59 TRP HZ3 H 6.641 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 113.929 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 6.458 0.020 1 631 58 60 ILE HA H 3.325 0.020 1 632 58 60 ILE HB H 1.762 0.020 1 633 58 60 ILE HD1 H 0.554 0.020 1 634 58 60 ILE HG12 H -0.371 0.020 2 635 58 60 ILE HG13 H 0.152 0.020 2 636 58 60 ILE HG2 H 0.553 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 16.899 0.1 1 641 58 60 ILE CG1 C 26.986 0.1 1 642 58 60 ILE CG2 C 17.283 0.1 1 643 58 60 ILE N N 124.379 0.1 1 644 59 61 GLN H H 7.622 0.020 1 645 59 61 GLN HA H 3.763 0.020 1 646 59 61 GLN HB2 H 2.264 0.020 2 647 59 61 GLN HB3 H 2.220 0.020 2 648 59 61 GLN HE21 H 7.084 0.020 2 649 59 61 GLN HE22 H 7.933 0.020 2 650 59 61 GLN HG2 H 2.401 0.001 2 651 59 61 GLN HG3 H 2.401 0.001 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 28.602 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 115.402 0.1 1 658 60 62 GLU H H 8.064 0.020 1 659 60 62 GLU HA H 4.093 0.020 1 660 60 62 GLU HB2 H 2.134 0.020 2 661 60 62 GLU HB3 H 2.257 0.020 2 662 60 62 GLU HG2 H 2.552 0.020 2 663 60 62 GLU HG3 H 2.295 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 7.913 0.020 1 670 61 63 TYR HA H 4.265 0.020 1 671 61 63 TYR HB2 H 3.317 0.020 2 672 61 63 TYR HB3 H 3.445 0.020 2 673 61 63 TYR HD1 H 7.178 0.020 1 674 61 63 TYR HD2 H 7.178 0.020 1 675 61 63 TYR HE1 H 6.841 0.020 1 676 61 63 TYR HE2 H 6.841 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 118.070 0.1 1 682 61 63 TYR N N 121.271 0.1 1 683 62 64 LEU H H 8.252 0.020 1 684 62 64 LEU HA H 3.977 0.020 1 685 62 64 LEU HB2 H 1.963 0.020 2 686 62 64 LEU HB3 H 1.261 0.020 2 687 62 64 LEU HD1 H 0.720 0.020 2 688 62 64 LEU HD2 H 0.772 0.020 2 689 62 64 LEU HG H 1.933 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 42.397 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 26.738 0.1 1 696 62 64 LEU N N 116.299 0.1 1 697 63 65 GLU H H 8.453 0.020 1 698 63 65 GLU HA H 3.853 0.001 1 699 63 65 GLU HB2 H 2.257 0.020 2 700 63 65 GLU HB3 H 2.104 0.020 2 701 63 65 GLU HG2 H 2.489 0.020 2 702 63 65 GLU HG3 H 2.269 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 7.571 0.020 1 709 64 66 LYS HA H 4.225 0.002 1 710 64 66 LYS HB2 H 1.957 0.001 2 711 64 66 LYS HB3 H 2.017 0.001 2 712 64 66 LYS HD2 H 1.728 0.001 2 713 64 66 LYS HD3 H 1.728 0.001 2 714 64 66 LYS HE2 H 3.022 0.020 2 715 64 66 LYS HE3 H 3.022 0.020 2 716 64 66 LYS HG2 H 1.664 0.002 2 717 64 66 LYS HG3 H 1.620 0.001 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 7.916 0.020 1 726 65 67 CYS HA H 4.561 0.003 1 727 65 67 CYS HB2 H 3.100 0.002 2 728 65 67 CYS HB3 H 2.995 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 115.312 0.1 1 733 66 68 LEU H H 7.556 0.020 1 734 66 68 LEU HA H 4.520 0.020 1 735 66 68 LEU HB2 H 1.760 0.020 2 736 66 68 LEU HB3 H 1.609 0.020 2 737 66 68 LEU HD1 H 0.889 0.020 2 738 66 68 LEU HD2 H 0.890 0.020 2 739 66 68 LEU HG H 1.709 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 8.266 0.020 1 748 67 69 ASN HA H 4.681 0.020 1 749 67 69 ASN HB2 H 2.859 0.020 2 750 67 69 ASN HB3 H 2.624 0.020 2 751 67 69 ASN HD21 H 7.542 0.020 2 752 67 69 ASN HD22 H 6.816 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 7.833 0.020 1 758 68 70 LYS HA H 4.198 0.003 1 759 68 70 LYS HB2 H 1.863 0.020 2 760 68 70 LYS HB3 H 1.713 0.001 2 761 68 70 LYS HD2 H 1.698 0.020 2 762 68 70 LYS HD3 H 1.698 0.020 2 763 68 70 LYS HE2 H 3.035 0.002 2 764 68 70 LYS HE3 H 3.035 0.002 2 765 68 70 LYS HG2 H 1.412 0.002 2 766 68 70 LYS HG3 H 1.412 0.002 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 4.511 0.020 1 2 101 3 MET HB2 H 2.176 0.020 2 3 101 3 MET HB3 H 2.066 0.020 2 4 101 3 MET HG2 H 2.675 0.002 2 5 101 3 MET HG3 H 2.594 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 8.376 0.020 1 10 102 4 GLU HA H 4.335 0.020 1 11 102 4 GLU HB2 H 2.107 0.020 2 12 102 4 GLU HB3 H 2.005 0.003 2 13 102 4 GLU HG2 H 2.312 0.020 2 14 102 4 GLU HG3 H 2.312 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 8.380 0.020 1 20 103 5 GLY HA2 H 4.003 0.020 2 21 103 5 GLY HA3 H 4.003 0.020 2 22 103 5 GLY C C 174.207 0.1 1 23 103 5 GLY CA C 45.750 0.1 1 24 103 5 GLY N N 110.055 0.1 1 25 104 6 ILE H H 7.851 0.020 1 26 104 6 ILE HA H 4.305 0.020 1 27 104 6 ILE HB H 1.936 0.020 1 28 104 6 ILE HD1 H 0.897 0.020 1 29 104 6 ILE HG12 H 1.480 0.020 2 30 104 6 ILE HG13 H 1.215 0.020 2 31 104 6 ILE HG2 H 0.948 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 8.369 0.020 1 40 105 7 SER HA H 4.564 0.020 1 41 105 7 SER HB2 H 3.896 0.020 2 42 105 7 SER HB3 H 3.855 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 119.853 0.1 1 47 106 8 ILE H H 7.953 0.020 1 48 106 8 ILE HA H 4.224 0.020 1 49 106 8 ILE HB H 1.817 0.020 1 50 106 8 ILE HD1 H 0.827 0.020 1 51 106 8 ILE HG12 H 1.239 0.020 2 52 106 8 ILE HG13 H 1.096 0.020 2 53 106 8 ILE HG2 H 0.829 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 TYR H H 8.171 0.020 1 62 107 9 TYR HA H 4.736 0.003 1 63 107 9 TYR HB2 H 2.957 0.002 2 64 107 9 TYR HB3 H 3.141 0.001 2 65 107 9 TYR HD1 H 7.139 0.020 1 66 107 9 TYR HD2 H 7.139 0.020 1 67 107 9 TYR HE1 H 6.851 0.020 1 68 107 9 TYR HE2 H 6.851 0.020 1 69 107 9 TYR C C 176.058 0.1 1 70 107 9 TYR CA C 58.165 0.1 1 71 107 9 TYR CB C 39.436 0.1 1 72 107 9 TYR CD1 C 133.600 0.1 1 73 107 9 TYR CE1 C 118.588 0.1 1 74 107 9 TYR N N 123.598 0.1 1 75 108 10 THR H H 7.986 0.020 1 76 108 10 THR HA H 4.452 0.020 1 77 108 10 THR HB H 4.302 0.020 1 78 108 10 THR HG2 H 1.224 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 8.193 0.020 1 85 109 11 SER HA H 4.526 0.020 1 86 109 11 SER HB2 H 3.972 0.020 2 87 109 11 SER HB3 H 3.928 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 117.597 0.1 1 92 110 12 ASP H H 8.351 0.020 1 93 110 12 ASP HA H 4.650 0.020 1 94 110 12 ASP HB2 H 2.723 0.020 2 95 110 12 ASP HB3 H 2.663 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 4.745 0.020 1 102 111 13 ASN HB2 H 2.869 0.020 2 103 111 13 ASN HB3 H 2.726 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 TYR H H 8.101 0.020 1 109 112 14 TYR HA H 4.645 0.001 1 110 112 14 TYR HB2 H 3.072 0.020 2 111 112 14 TYR HB3 H 3.059 0.020 2 112 112 14 TYR HD1 H 7.147 0.020 1 113 112 14 TYR HD2 H 7.147 0.020 1 114 112 14 TYR HE1 H 6.860 0.020 1 115 112 14 TYR HE2 H 6.860 0.020 1 116 112 14 TYR C C 176.081 0.1 1 117 112 14 TYR CA C 58.793 0.1 1 118 112 14 TYR CB C 39.436 0.1 1 119 112 14 TYR CD1 C 133.600 0.1 1 120 112 14 TYR CE1 C 118.588 0.1 1 121 112 14 TYR N N 121.125 0.1 1 122 113 15 THR H H 7.900 0.020 1 123 113 15 THR HA H 4.332 0.020 1 124 113 15 THR HB H 4.230 0.020 1 125 113 15 THR HG2 H 1.192 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 116.394 0.1 1 131 114 16 GLU H H 8.283 0.020 1 132 114 16 GLU HA H 4.275 0.020 1 133 114 16 GLU HB2 H 2.114 0.020 2 134 114 16 GLU HB3 H 2.002 0.020 2 135 114 16 GLU HG2 H 2.312 0.020 2 136 114 16 GLU HG3 H 2.312 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 30.638 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 8.370 0.020 1 143 115 17 GLU HA H 4.325 0.020 1 144 115 17 GLU HB2 H 2.103 0.020 2 145 115 17 GLU HB3 H 1.998 0.020 2 146 115 17 GLU HG2 H 2.314 0.020 2 147 115 17 GLU HG3 H 2.314 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 30.512 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 8.314 0.020 1 154 116 18 MET HA H 4.509 0.020 1 155 116 18 MET HB2 H 2.146 0.020 2 156 116 18 MET HB3 H 2.065 0.020 2 157 116 18 MET HG2 H 2.653 0.020 2 158 116 18 MET HG3 H 2.565 0.037 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 8.384 0.020 1 164 117 19 GLY HA2 H 4.061 0.020 2 165 117 19 GLY HA3 H 4.061 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 8.250 0.020 1 170 118 20 SER HA H 4.495 0.020 1 171 118 20 SER HB2 H 3.971 0.020 2 172 118 20 SER HB3 H 3.912 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 8.429 0.020 1 178 119 21 GLY HA2 H 4.000 0.020 2 179 119 21 GLY HA3 H 4.000 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 8.127 0.020 1 184 120 22 ASP HA H 4.634 0.020 1 185 120 22 ASP HB2 H 2.667 0.020 2 186 120 22 ASP HB3 H 2.562 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 TYR H H 8.097 0.020 1 192 121 23 TYR HA H 4.555 0.005 1 193 121 23 TYR HB2 H 3.009 0.020 2 194 121 23 TYR HB3 H 3.131 0.020 2 195 121 23 TYR HD1 H 7.128 0.020 1 196 121 23 TYR HD2 H 7.128 0.020 1 197 121 23 TYR HE1 H 6.854 0.020 1 198 121 23 TYR HE2 H 6.854 0.020 1 199 121 23 TYR C C 176.058 0.1 1 200 121 23 TYR CA C 58.667 0.1 1 201 121 23 TYR CB C 39.311 0.1 1 202 121 23 TYR CD1 C 133.600 0.1 1 203 121 23 TYR CE1 C 118.588 0.1 1 204 121 23 TYR N N 120.584 0.1 1 205 122 24 ASP H H 8.224 0.020 1 206 122 24 ASP HA H 4.621 0.020 1 207 122 24 ASP HB2 H 2.731 0.020 2 208 122 24 ASP HB3 H 2.663 0.020 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 121.815 0.1 1 213 123 25 SER H H 8.137 0.020 1 214 123 25 SER HA H 4.394 0.020 1 215 123 25 SER HB2 H 3.983 0.020 2 216 123 25 SER HB3 H 3.936 0.020 2 217 123 25 SER C C 175.075 0.1 1 218 123 25 SER CA C 59.547 0.1 1 219 123 25 SER CB C 63.540 0.1 1 220 123 25 SER N N 116.405 0.1 1 221 124 26 MET H H 8.221 0.020 1 222 124 26 MET HA H 4.500 0.002 1 223 124 26 MET HB2 H 2.156 0.002 2 224 124 26 MET HB3 H 2.082 0.001 2 225 124 26 MET HG2 H 2.645 0.005 2 226 124 26 MET HG3 H 2.572 0.006 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 7.991 0.020 1 233 125 27 LYS HA H 4.352 0.020 1 234 125 27 LYS HB2 H 1.874 0.020 2 235 125 27 LYS HB3 H 1.786 0.020 2 236 125 27 LYS HD2 H 1.701 0.020 2 237 125 27 LYS HD3 H 1.701 0.020 2 238 125 27 LYS HE2 H 3.038 0.020 2 239 125 27 LYS HE3 H 3.038 0.020 2 240 125 27 LYS HG2 H 1.446 0.020 2 241 125 27 LYS HG3 H 1.446 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 8.216 0.020 1 250 126 28 GLU N N 122.890 0.1 1 251 127 29 PRO HA H 4.396 0.020 1 252 127 29 PRO HB2 H 2.262 0.020 2 253 127 29 PRO HB3 H 1.851 0.020 2 254 127 29 PRO HD2 H 3.831 0.020 2 255 127 29 PRO HD3 H 3.728 0.020 2 256 127 29 PRO HG2 H 2.041 0.020 2 257 127 29 PRO HG3 H 2.041 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 8.282 0.020 1 264 128 30 ALA HA H 4.316 0.020 1 265 128 30 ALA HB H 1.356 0.020 1 266 128 30 ALA C C 177.589 0.1 1 267 128 30 ALA CA C 53.192 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 8.035 0.020 1 271 129 31 PHE HA H 4.637 0.020 1 272 129 31 PHE HB2 H 3.167 0.020 2 273 129 31 PHE HB3 H 3.093 0.020 2 274 129 31 PHE HD1 H 7.276 0.020 1 275 129 31 PHE HD2 H 7.276 0.020 1 276 129 31 PHE HE1 H 7.374 0.020 1 277 129 31 PHE HE2 H 7.374 0.020 1 278 129 31 PHE C C 175.624 0.1 1 279 129 31 PHE CA C 58.039 0.1 1 280 129 31 PHE CB C 40.065 0.1 1 281 129 31 PHE CD1 C 132.047 0.1 1 282 129 31 PHE CE1 C 132.047 0.1 1 283 129 31 PHE N N 118.994 0.1 1 284 130 32 ARG H H 8.066 0.020 1 285 130 32 ARG HA H 4.351 0.020 1 286 130 32 ARG HB2 H 1.842 0.020 2 287 130 32 ARG HB3 H 1.739 0.020 2 288 130 32 ARG HD2 H 3.211 0.020 2 289 130 32 ARG HD3 H 3.211 0.020 2 290 130 32 ARG HG2 H 1.595 0.020 2 291 130 32 ARG HG3 H 1.595 0.020 2 292 130 32 ARG C C 175.875 0.1 1 293 130 32 ARG CA C 56.154 0.1 1 294 130 32 ARG CB C 31.643 0.1 1 295 130 32 ARG CD C 43.961 0.1 1 296 130 32 ARG CG C 27.300 0.1 1 297 130 32 ARG N N 123.094 0.1 1 298 131 33 GLU H H 8.389 0.020 1 299 131 33 GLU HA H 4.295 0.020 1 300 131 33 GLU HB2 H 2.103 0.020 2 301 131 33 GLU HB3 H 2.007 0.020 2 302 131 33 GLU HG2 H 2.322 0.020 2 303 131 33 GLU HG3 H 2.322 0.020 2 304 131 33 GLU C C 176.766 0.1 1 305 131 33 GLU CA C 57.285 0.1 1 306 131 33 GLU CB C 30.512 0.1 1 307 131 33 GLU CG C 36.797 0.1 1 308 131 33 GLU N N 122.719 0.1 1 309 132 34 GLU H H 8.526 0.020 1 310 132 34 GLU HA H 4.321 0.020 1 311 132 34 GLU HB2 H 2.098 0.020 2 312 132 34 GLU HB3 H 2.015 0.002 2 313 132 34 GLU HG2 H 2.309 0.002 2 314 132 34 GLU HG3 H 2.309 0.002 2 315 132 34 GLU C C 176.560 0.1 1 316 132 34 GLU CA C 57.400 0.1 1 317 132 34 GLU CB C 30.512 0.1 1 318 132 34 GLU CG C 36.797 0.1 1 319 132 34 GLU N N 122.122 0.1 1 320 133 35 ASN H H 8.379 0.020 1 321 133 35 ASN HA H 4.712 0.020 1 322 133 35 ASN HB2 H 2.865 0.020 2 323 133 35 ASN HB3 H 2.815 0.020 2 324 133 35 ASN C C 175.258 0.1 1 325 133 35 ASN CA C 53.765 0.1 1 326 133 35 ASN CB C 39.562 0.1 1 327 133 35 ASN N N 119.552 0.1 1 328 134 36 ALA H H 8.175 0.020 1 329 134 36 ALA HA H 4.308 0.020 1 330 134 36 ALA HB H 1.356 0.020 1 331 134 36 ALA C C 177.520 0.1 1 332 134 36 ALA CA C 53.192 0.1 1 333 134 36 ALA CB C 19.703 0.1 1 334 134 36 ALA N N 124.376 0.1 1 335 135 37 ASN H H 8.238 0.020 1 336 135 37 ASN HA H 4.713 0.020 1 337 135 37 ASN HB2 H 2.795 0.020 2 338 135 37 ASN HB3 H 2.725 0.020 2 339 135 37 ASN C C 175.144 0.1 1 340 135 37 ASN CA C 53.640 0.1 1 341 135 37 ASN CB C 39.311 0.1 1 342 135 37 ASN N N 117.103 0.1 1 343 136 38 PHE H H 7.997 0.020 1 344 136 38 PHE HA H 4.678 0.020 1 345 136 38 PHE HB2 H 3.247 0.038 2 346 136 38 PHE HB3 H 3.085 0.020 2 347 136 38 PHE HD1 H 7.290 0.020 1 348 136 38 PHE HD2 H 7.290 0.020 1 349 136 38 PHE HE1 H 7.395 0.020 1 350 136 38 PHE HE2 H 7.395 0.020 1 351 136 38 PHE C C 175.601 0.1 1 352 136 38 PHE CA C 58.165 0.1 1 353 136 38 PHE CB C 39.939 0.1 1 354 136 38 PHE CD1 C 132.047 0.1 1 355 136 38 PHE CE1 C 132.047 0.1 1 356 136 38 PHE N N 120.229 0.1 1 357 137 39 ASN H H 8.272 0.020 1 358 137 39 ASN HA H 4.752 0.020 1 359 137 39 ASN HB2 H 2.865 0.020 2 360 137 39 ASN HB3 H 2.728 0.020 2 361 137 39 ASN C C 174.047 0.1 1 362 137 39 ASN CA C 53.891 0.1 1 363 137 39 ASN CB C 39.688 0.1 1 364 137 39 ASN N N 120.594 0.1 1 365 138 40 LYS H H 7.720 0.020 1 366 138 40 LYS HA H 4.193 0.020 1 367 138 40 LYS HB2 H 1.875 0.020 2 368 138 40 LYS HB3 H 1.760 0.020 2 369 138 40 LYS HD2 H 1.730 0.020 2 370 138 40 LYS HD3 H 1.730 0.020 2 371 138 40 LYS HE2 H 3.059 0.020 2 372 138 40 LYS HE3 H 3.059 0.020 2 373 138 40 LYS HG2 H 1.432 0.020 2 374 138 40 LYS HG3 H 1.432 0.020 2 375 138 40 LYS CA C 58.046 0.1 1 376 138 40 LYS CB C 34.102 0.1 1 377 138 40 LYS CD C 29.896 0.1 1 378 138 40 LYS CE C 42.838 0.1 1 379 138 40 LYS CG C 25.042 0.1 1 380 138 40 LYS N N 126.523 0.1 1 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 2 201 3 LYS N N 124.577 0.1 1 3 202 4 PRO HA H 4.509 0.020 1 4 202 4 PRO HB2 H 2.309 0.020 2 5 202 4 PRO HB3 H 1.936 0.020 2 6 202 4 PRO HD2 H 3.885 0.020 2 7 202 4 PRO HD3 H 3.678 0.020 2 8 202 4 PRO HG2 H 2.054 0.020 2 9 202 4 PRO HG3 H 2.054 0.020 2 10 202 4 PRO C C 177.132 0.1 1 11 202 4 PRO CA C 63.529 0.1 1 12 202 4 PRO CB C 32.476 0.1 1 13 202 4 PRO CD C 51.064 0.1 1 14 202 4 PRO CG C 27.775 0.1 1 15 203 5 VAL H H 8.201 0.020 1 16 203 5 VAL HA H 4.152 0.020 1 17 203 5 VAL HB H 2.108 0.020 1 18 203 5 VAL HG1 H 0.988 0.020 2 19 203 5 VAL HG2 H 0.988 0.020 2 20 203 5 VAL C C 176.423 0.1 1 21 203 5 VAL CA C 62.873 0.1 1 22 203 5 VAL CB C 33.455 0.1 1 23 203 5 VAL CG1 C 21.324 0.1 1 24 203 5 VAL N N 120.488 0.1 1 25 204 6 SER H H 8.276 0.020 1 26 204 6 SER HA H 4.494 0.020 1 27 204 6 SER HB2 H 3.874 0.020 2 28 204 6 SER HB3 H 3.874 0.020 2 29 204 6 SER C C 174.687 0.1 1 30 204 6 SER CA C 58.375 0.1 1 31 204 6 SER CB C 64.295 0.1 1 32 204 6 SER N N 119.000 0.1 1 33 205 7 LEU H H 8.238 0.020 1 34 205 7 LEU HA H 4.406 0.020 1 35 205 7 LEU HB2 H 1.604 0.020 2 36 205 7 LEU HB3 H 1.604 0.020 2 37 205 7 LEU HD1 H 0.943 0.020 2 38 205 7 LEU C C 177.406 0.1 1 39 205 7 LEU CA C 55.766 0.1 1 40 205 7 LEU CB C 43.083 0.1 1 41 205 7 LEU CD1 C 25.588 0.1 1 42 205 7 LEU N N 124.704 0.1 1 43 206 8 SER H H 8.148 0.020 1 44 206 8 SER HA H 4.438 0.020 1 45 206 8 SER HB2 H 3.829 0.020 2 46 206 8 SER HB3 H 3.829 0.020 2 47 206 8 SER C C 174.321 0.1 1 48 206 8 SER CA C 58.718 0.1 1 49 206 8 SER CB C 64.295 0.1 1 50 206 8 SER N N 115.960 0.1 1 51 207 9 TYR H H 7.954 0.020 1 52 207 9 TYR HA H 4.585 0.020 1 53 207 9 TYR HB2 H 3.089 0.020 2 54 207 9 TYR HB3 H 2.963 0.020 2 55 207 9 TYR HD1 H 7.122 0.020 1 56 207 9 TYR HD2 H 7.122 0.020 1 57 207 9 TYR HE1 H 6.847 0.020 1 58 207 9 TYR HE2 H 6.847 0.020 1 59 207 9 TYR C C 175.532 0.1 1 60 207 9 TYR CA C 58.335 0.1 1 61 207 9 TYR CB C 39.474 0.1 1 62 207 9 TYR CD1 C 133.600 0.1 1 63 207 9 TYR CE1 C 118.588 0.1 1 64 207 9 TYR N N 121.884 0.1 1 65 208 10 ARG H H 8.117 0.020 1 66 208 10 ARG HA H 4.349 0.001 1 67 208 10 ARG HB2 H 1.837 0.020 2 68 208 10 ARG HB3 H 1.736 0.001 2 69 208 10 ARG HD2 H 3.175 0.020 2 70 208 10 ARG HD3 H 3.175 0.020 2 71 208 10 ARG HG2 H 1.555 0.020 2 72 208 10 ARG HG3 H 1.555 0.020 2 73 208 10 ARG C C 175.898 0.1 1 74 208 10 ARG CA C 56.048 0.1 1 75 208 10 ARG CB C 31.492 0.1 1 76 208 10 ARG CD C 43.957 0.1 1 77 208 10 ARG CG C 27.307 0.1 1 78 208 10 ARG N N 121.977 0.1 1 79 209 11 CYS H H 8.127 0.020 1 80 209 11 CYS HA H 5.004 0.020 1 81 209 11 CYS HB2 H 3.184 0.020 2 82 209 11 CYS HB3 H 2.754 0.020 2 83 209 11 CYS C C 177.771 0.1 1 84 209 11 CYS CA C 53.192 0.1 1 85 209 11 CYS CB C 40.897 0.1 1 86 209 11 CYS N N 121.209 0.1 1 87 210 12 PRO HA H 4.340 0.001 1 88 210 12 PRO HB2 H 2.327 0.020 2 89 210 12 PRO HB3 H 1.914 0.002 2 90 210 12 PRO HD2 H 3.893 0.020 2 91 210 12 PRO HD3 H 3.893 0.020 2 92 210 12 PRO HG2 H 2.060 0.020 2 93 210 12 PRO HG3 H 2.060 0.020 2 94 210 12 PRO CA C 65.478 0.1 1 95 210 12 PRO CB C 32.904 0.1 1 96 210 12 PRO CD C 51.251 0.1 1 97 210 12 PRO CG C 27.900 0.1 1 98 211 13 CYS H H 8.662 0.020 1 99 211 13 CYS C C 174.618 0.1 1 100 211 13 CYS N N 114.595 0.1 1 101 212 14 ARG H H 8.236 0.020 1 102 212 14 ARG HA H 4.075 0.001 1 103 212 14 ARG HB2 H 1.585 0.001 2 104 212 14 ARG HB3 H 1.585 0.001 2 105 212 14 ARG HD2 H 3.077 0.020 2 106 212 14 ARG HD3 H 3.077 0.020 2 107 212 14 ARG HG2 H 1.335 0.014 2 108 212 14 ARG HG3 H 1.287 0.002 2 109 212 14 ARG C C 175.098 0.1 1 110 212 14 ARG CA C 57.370 0.1 1 111 212 14 ARG CB C 31.631 0.1 1 112 212 14 ARG CD C 43.865 0.1 1 113 212 14 ARG CG C 27.227 0.1 1 114 212 14 ARG N N 122.779 0.1 1 115 213 15 PHE H H 7.603 0.020 1 116 213 15 PHE HA H 4.515 0.001 1 117 213 15 PHE HB2 H 3.095 0.020 2 118 213 15 PHE HB3 H 2.823 0.020 2 119 213 15 PHE HD1 H 7.217 0.020 1 120 213 15 PHE HD2 H 7.217 0.020 1 121 213 15 PHE HE1 H 7.351 0.020 1 122 213 15 PHE HE2 H 7.351 0.020 1 123 213 15 PHE C C 174.162 0.1 1 124 213 15 PHE CA C 56.289 0.1 1 125 213 15 PHE CB C 41.320 0.1 1 126 213 15 PHE CD1 C 132.565 0.1 1 127 213 15 PHE CE1 C 132.047 0.1 1 128 213 15 PHE N N 116.797 0.1 1 129 214 16 PHE H H 8.112 0.020 1 130 214 16 PHE HA H 4.783 0.020 1 131 214 16 PHE HB2 H 2.931 0.020 2 132 214 16 PHE HB3 H 2.785 0.020 2 133 214 16 PHE HD1 H 7.036 0.020 1 134 214 16 PHE HD2 H 7.036 0.020 1 135 214 16 PHE HE1 H 7.325 0.020 1 136 214 16 PHE HE2 H 7.325 0.020 1 137 214 16 PHE C C 175.441 0.1 1 138 214 16 PHE CA C 55.767 0.1 1 139 214 16 PHE CB C 41.320 0.1 1 140 214 16 PHE CD1 C 132.047 0.1 1 141 214 16 PHE CE1 C 131.789 0.1 1 142 214 16 PHE N N 118.930 0.1 1 143 215 17 GLU H H 8.820 0.020 1 144 215 17 GLU HA H 4.616 0.020 1 145 215 17 GLU HB2 H 2.039 0.002 2 146 215 17 GLU HB3 H 2.173 0.001 2 147 215 17 GLU HG2 H 2.413 0.020 2 148 215 17 GLU HG3 H 2.343 0.020 2 149 215 17 GLU C C 176.857 0.1 1 150 215 17 GLU CA C 56.289 0.1 1 151 215 17 GLU CB C 31.173 0.1 1 152 215 17 GLU CG C 36.818 0.1 1 153 215 17 GLU N N 122.825 0.1 1 154 216 18 SER H H 8.746 0.020 1 155 216 18 SER HA H 4.759 0.020 1 156 216 18 SER HB2 H 3.921 0.020 2 157 216 18 SER HB3 H 3.799 0.020 2 158 216 18 SER C C 177.497 0.1 1 159 216 18 SER CA C 59.328 0.1 1 160 216 18 SER CB C 64.515 0.1 1 161 216 18 SER N N 118.860 0.1 1 162 217 19 HIS H H 8.761 0.020 1 163 217 19 HIS HA H 4.859 0.020 1 164 217 19 HIS HB2 H 3.248 0.020 2 165 217 19 HIS HB3 H 3.248 0.020 2 166 217 19 HIS HD2 H 7.162 0.020 1 167 217 19 HIS HE1 H 8.024 0.020 1 168 217 19 HIS C C 174.618 0.1 1 169 217 19 HIS CA C 56.449 0.1 1 170 217 19 HIS CB C 29.870 0.1 1 171 217 19 HIS CD2 C 120.400 0.1 1 172 217 19 HIS CE1 C 138.518 0.1 1 173 217 19 HIS N N 120.535 0.1 1 174 218 20 VAL H H 7.211 0.020 1 175 218 20 VAL HA H 4.160 0.020 1 176 218 20 VAL HB H 1.970 0.020 1 177 218 20 VAL HG1 H 0.916 0.020 2 178 218 20 VAL HG2 H 0.916 0.020 2 179 218 20 VAL C C 174.436 0.1 1 180 218 20 VAL CA C 62.167 0.1 1 181 218 20 VAL CB C 34.426 0.1 1 182 218 20 VAL CG1 C 22.460 0.1 1 183 218 20 VAL N N 120.872 0.1 1 184 219 21 ALA H H 8.535 0.020 1 185 219 21 ALA HA H 4.402 0.020 1 186 219 21 ALA HB H 1.379 0.020 1 187 219 21 ALA C C 177.657 0.1 1 188 219 21 ALA CA C 51.193 0.1 1 189 219 21 ALA CB C 19.790 0.1 1 190 219 21 ALA N N 131.339 0.1 1 191 220 22 ARG H H 7.815 0.020 1 192 220 22 ARG HA H 2.495 0.003 1 193 220 22 ARG HB2 H 1.076 0.002 2 194 220 22 ARG HB3 H 0.461 0.002 2 195 220 22 ARG HD2 H 2.897 0.002 2 196 220 22 ARG HD3 H 2.897 0.002 2 197 220 22 ARG HG2 H 1.194 0.001 2 198 220 22 ARG HG3 H 0.860 0.003 2 199 220 22 ARG C C 178.365 0.1 1 200 220 22 ARG CA C 59.379 0.1 1 201 220 22 ARG CB C 29.572 0.1 1 202 220 22 ARG CD C 44.132 0.1 1 203 220 22 ARG CG C 26.984 0.1 1 204 220 22 ARG N N 124.365 0.1 1 205 221 23 ALA H H 8.135 0.020 1 206 221 23 ALA HA H 4.070 0.020 1 207 221 23 ALA HB H 1.322 0.020 1 208 221 23 ALA C C 178.000 0.1 1 209 221 23 ALA CA C 54.100 0.1 1 210 221 23 ALA CB C 18.713 0.1 1 211 221 23 ALA N N 117.156 0.1 1 212 222 24 ASN H H 7.712 0.020 1 213 222 24 ASN HA H 5.008 0.020 1 214 222 24 ASN HB2 H 3.110 0.020 2 215 222 24 ASN HB3 H 2.682 0.020 2 216 222 24 ASN HD21 H 7.610 0.020 2 217 222 24 ASN HD22 H 7.089 0.020 2 218 222 24 ASN C C 174.938 0.1 1 219 222 24 ASN CA C 52.869 0.1 1 220 222 24 ASN CB C 40.573 0.1 1 221 222 24 ASN N N 112.819 0.1 1 222 222 24 ASN ND2 N 111.971 0.1 1 223 223 25 VAL H H 7.508 0.020 1 224 223 25 VAL HA H 4.896 0.020 1 225 223 25 VAL HB H 1.756 0.020 1 226 223 25 VAL HG1 H 0.775 0.020 2 227 223 25 VAL HG2 H 0.785 0.020 2 228 223 25 VAL C C 175.829 0.1 1 229 223 25 VAL CA C 59.870 0.1 1 230 223 25 VAL CB C 35.396 0.1 1 231 223 25 VAL CG1 C 22.432 0.1 1 232 223 25 VAL CG2 C 21.812 0.1 1 233 223 25 VAL N N 119.721 0.1 1 234 224 26 LYS H H 9.483 0.020 1 235 224 26 LYS HA H 4.350 0.001 1 236 224 26 LYS HB2 H 1.685 0.020 2 237 224 26 LYS HB3 H 1.302 0.020 2 238 224 26 LYS HD2 H 1.659 0.001 2 239 224 26 LYS HD3 H 1.659 0.001 2 240 224 26 LYS HE2 H 3.044 0.002 2 241 224 26 LYS HE3 H 3.044 0.002 2 242 224 26 LYS HG2 H 1.416 0.020 2 243 224 26 LYS HG3 H 1.349 0.020 2 244 224 26 LYS C C 176.606 0.1 1 245 224 26 LYS CA C 58.977 0.1 1 246 224 26 LYS CB C 34.567 0.1 1 247 224 26 LYS CD C 30.359 0.1 1 248 224 26 LYS CE C 42.191 0.1 1 249 224 26 LYS CG C 25.759 0.1 1 250 224 26 LYS N N 128.029 0.1 1 251 225 27 HIS H H 7.223 0.020 1 252 225 27 HIS HA H 4.979 0.020 1 253 225 27 HIS HB2 H 3.655 0.001 2 254 225 27 HIS HB3 H 3.107 0.020 2 255 225 27 HIS HD2 H 6.578 0.020 1 256 225 27 HIS HE1 H 7.859 0.020 1 257 225 27 HIS C C 178.434 0.1 1 258 225 27 HIS CA C 55.406 0.1 1 259 225 27 HIS CB C 32.904 0.1 1 260 225 27 HIS CD2 C 121.435 0.1 1 261 225 27 HIS CE1 C 138.518 0.1 1 262 225 27 HIS N N 109.556 0.1 1 263 226 28 LEU H H 8.149 0.020 1 264 226 28 LEU HA H 5.190 0.020 1 265 226 28 LEU HB2 H 1.708 0.020 2 266 226 28 LEU HB3 H 1.272 0.020 2 267 226 28 LEU HD1 H 0.579 0.020 2 268 226 28 LEU HD2 H 0.793 0.020 2 269 226 28 LEU HG H 1.491 0.020 1 270 226 28 LEU C C 175.510 0.1 1 271 226 28 LEU CA C 53.480 0.1 1 272 226 28 LEU CB C 45.235 0.1 1 273 226 28 LEU CD1 C 26.013 0.1 1 274 226 28 LEU CD2 C 24.187 0.1 1 275 226 28 LEU CG C 26.337 0.1 1 276 226 28 LEU N N 117.106 0.1 1 277 227 29 LYS H H 9.578 0.020 1 278 227 29 LYS HA H 5.385 0.002 1 279 227 29 LYS HB2 H 1.579 0.002 2 280 227 29 LYS HB3 H 1.579 0.002 2 281 227 29 LYS HD2 H 1.096 0.020 2 282 227 29 LYS HD3 H 1.008 0.001 2 283 227 29 LYS HE2 H 2.507 0.002 2 284 227 29 LYS HE3 H 2.331 0.001 2 285 227 29 LYS HG2 H 1.048 0.020 2 286 227 29 LYS HG3 H 1.274 0.020 2 287 227 29 LYS C C 174.801 0.1 1 288 227 29 LYS CA C 55.165 0.1 1 289 227 29 LYS CB C 35.253 0.1 1 290 227 29 LYS CD C 29.925 0.1 1 291 227 29 LYS CE C 41.402 0.1 1 292 227 29 LYS CG C 25.559 0.1 1 293 227 29 LYS N N 123.488 0.1 1 294 228 30 ILE H H 9.133 0.020 1 295 228 30 ILE HA H 4.925 0.002 1 296 228 30 ILE HB H 1.876 0.020 1 297 228 30 ILE HD1 H 0.795 0.020 1 298 228 30 ILE HG12 H 1.519 0.020 2 299 228 30 ILE HG13 H 1.519 0.020 2 300 228 30 ILE HG2 H 0.973 0.002 1 301 228 30 ILE C C 176.949 0.1 1 302 228 30 ILE CA C 60.542 0.1 1 303 228 30 ILE CB C 39.600 0.1 1 304 228 30 ILE CD1 C 14.047 0.1 1 305 228 30 ILE CG1 C 27.631 0.1 1 306 228 30 ILE CG2 C 18.698 0.1 1 307 228 30 ILE N N 123.846 0.1 1 308 229 31 LEU H H 8.830 0.020 1 309 229 31 LEU HA H 4.533 0.020 1 310 229 31 LEU HB2 H 2.338 0.020 2 311 229 31 LEU HB3 H 1.957 0.020 2 312 229 31 LEU HD1 H 0.896 0.020 2 313 229 31 LEU HD2 H 0.823 0.020 2 314 229 31 LEU C C 176.012 0.1 1 315 229 31 LEU CA C 55.406 0.1 1 316 229 31 LEU CB C 43.180 0.1 1 317 229 31 LEU CD1 C 25.808 0.1 1 318 229 31 LEU CD2 C 23.425 0.1 1 319 229 31 LEU N N 128.649 0.1 1 320 230 32 ASN H H 8.211 0.020 1 321 230 32 ASN HA H 5.014 0.020 1 322 230 32 ASN HB2 H 2.919 0.020 2 323 230 32 ASN HB3 H 2.368 0.020 2 324 230 32 ASN HD21 H 7.606 0.020 2 325 230 32 ASN HD22 H 6.255 0.020 2 326 230 32 ASN C C 174.664 0.1 1 327 230 32 ASN CA C 52.517 0.1 1 328 230 32 ASN CB C 38.776 0.1 1 329 230 32 ASN N N 120.791 0.1 1 330 230 32 ASN ND2 N 111.738 0.1 1 331 231 33 THR H H 7.896 0.020 1 332 231 33 THR HA H 4.842 0.001 1 333 231 33 THR HB H 4.195 0.001 1 334 231 33 THR HG2 H 1.205 0.020 1 335 231 33 THR CA C 58.369 0.1 1 336 231 33 THR CB C 70.011 0.1 1 337 231 33 THR CG2 C 22.136 0.1 1 338 231 33 THR N N 115.811 0.1 1 339 232 34 PRO HA H 4.317 0.020 1 340 232 34 PRO HB2 H 1.866 0.020 2 341 232 34 PRO HB3 H 2.334 0.001 2 342 232 34 PRO HD2 H 3.775 0.020 2 343 232 34 PRO HD3 H 3.775 0.020 2 344 232 34 PRO HG2 H 1.966 0.020 2 345 232 34 PRO HG3 H 1.966 0.020 2 346 232 34 PRO CA C 65.164 0.1 1 347 232 34 PRO CB C 32.484 0.1 1 348 232 34 PRO CD C 51.251 0.1 1 349 232 34 PRO CG C 27.631 0.1 1 350 233 35 ASN H H 8.256 0.020 1 351 233 35 ASN HA H 4.651 0.020 1 352 233 35 ASN HB2 H 2.759 0.020 2 353 233 35 ASN HB3 H 2.759 0.020 2 354 233 35 ASN HD21 H 7.570 0.020 2 355 233 35 ASN HD22 H 6.892 0.020 2 356 233 35 ASN C C 174.710 0.1 1 357 233 35 ASN CA C 54.532 0.1 1 358 233 35 ASN CB C 39.167 0.1 1 359 233 35 ASN N N 120.081 0.1 1 360 233 35 ASN ND2 N 112.472 0.005 1 361 234 36 CYS H H 7.548 0.020 1 362 234 36 CYS HA H 4.693 0.006 1 363 234 36 CYS HB2 H 3.155 0.003 2 364 234 36 CYS HB3 H 3.027 0.020 2 365 234 36 CYS C C 173.865 0.1 1 366 234 36 CYS CA C 55.447 0.1 1 367 234 36 CYS CB C 45.228 0.1 1 368 234 36 CYS N N 117.076 0.1 1 369 235 37 ALA H H 8.469 0.020 1 370 235 37 ALA HA H 4.252 0.020 1 371 235 37 ALA HB H 1.463 0.020 1 372 235 37 ALA C C 176.423 0.1 1 373 235 37 ALA CA C 53.537 0.1 1 374 235 37 ALA CB C 19.202 0.1 1 375 235 37 ALA N N 125.153 0.1 1 376 236 38 CYS H H 8.315 0.020 1 377 236 38 CYS HA H 4.211 0.020 1 378 236 38 CYS HB2 H 3.477 0.020 2 379 236 38 CYS HB3 H 2.666 0.020 2 380 236 38 CYS C C 173.705 0.1 1 381 236 38 CYS CA C 58.616 0.1 1 382 236 38 CYS CB C 45.705 0.1 1 383 236 38 CYS N N 118.837 0.1 1 384 237 39 GLN H H 8.926 0.020 1 385 237 39 GLN HA H 4.609 0.020 1 386 237 39 GLN HB2 H 2.328 0.020 2 387 237 39 GLN HB3 H 2.328 0.020 2 388 237 39 GLN HE21 H 7.252 0.020 2 389 237 39 GLN HE22 H 6.892 0.020 2 390 237 39 GLN HG2 H 2.557 0.020 2 391 237 39 GLN HG3 H 2.557 0.020 2 392 237 39 GLN C C 173.636 0.1 1 393 237 39 GLN CA C 54.603 0.1 1 394 237 39 GLN CB C 31.761 0.1 1 395 237 39 GLN CG C 34.722 0.1 1 396 237 39 GLN N N 128.567 0.1 1 397 237 39 GLN NE2 N 112.750 0.1 1 398 238 40 ILE H H 8.874 0.020 1 399 238 40 ILE HA H 5.093 0.001 1 400 238 40 ILE HB H 1.800 0.001 1 401 238 40 ILE HD1 H 0.728 0.020 1 402 238 40 ILE HG12 H 1.815 0.002 2 403 238 40 ILE HG13 H 1.815 0.002 2 404 238 40 ILE HG2 H 0.761 0.020 1 405 238 40 ILE C C 174.390 0.1 1 406 238 40 ILE CA C 60.582 0.1 1 407 238 40 ILE CB C 40.048 0.1 1 408 238 40 ILE CD1 C 14.371 0.1 1 409 238 40 ILE CG1 C 28.553 0.1 1 410 238 40 ILE CG2 C 19.224 0.1 1 411 238 40 ILE N N 123.962 0.1 1 412 239 41 VAL H H 9.120 0.020 1 413 239 41 VAL HA H 4.905 0.020 1 414 239 41 VAL HB H 2.186 0.020 1 415 239 41 VAL HG1 H 0.896 0.020 2 416 239 41 VAL HG2 H 0.986 0.020 2 417 239 41 VAL C C 175.487 0.1 1 418 239 41 VAL CA C 59.980 0.1 1 419 239 41 VAL CB C 35.868 0.1 1 420 239 41 VAL CG1 C 22.136 0.1 1 421 239 41 VAL CG2 C 22.136 0.1 1 422 239 41 VAL N N 126.354 0.1 1 423 240 42 ALA H H 9.513 0.020 1 424 240 42 ALA HA H 5.154 0.020 1 425 240 42 ALA HB H 1.341 0.020 1 426 240 42 ALA C C 175.944 0.1 1 427 240 42 ALA CA C 50.591 0.1 1 428 240 42 ALA CB C 22.432 0.1 1 429 240 42 ALA N N 128.406 0.1 1 430 241 43 ARG H H 7.706 0.020 1 431 241 43 ARG HA H 4.978 0.005 1 432 241 43 ARG HB2 H 1.474 0.002 2 433 241 43 ARG HB3 H 1.474 0.002 2 434 241 43 ARG HD2 H 3.111 0.001 2 435 241 43 ARG HD3 H 3.111 0.001 2 436 241 43 ARG HG2 H 1.383 0.020 2 437 241 43 ARG HG3 H 1.383 0.020 2 438 241 43 ARG C C 175.510 0.1 1 439 241 43 ARG CA C 54.162 0.1 1 440 241 43 ARG CB C 31.200 0.1 1 441 241 43 ARG CD C 42.649 0.1 1 442 241 43 ARG CG C 27.631 0.1 1 443 241 43 ARG N N 121.663 0.1 1 444 242 44 LEU H H 9.164 0.020 1 445 242 44 LEU HA H 5.023 0.020 1 446 242 44 LEU HB2 H 1.790 0.020 2 447 242 44 LEU HB3 H 2.207 0.020 2 448 242 44 LEU HD1 H 1.022 0.020 2 449 242 44 LEU HD2 H 0.807 0.020 2 450 242 44 LEU HG H 1.813 0.020 1 451 242 44 LEU C C 177.840 0.1 1 452 242 44 LEU CA C 54.724 0.1 1 453 242 44 LEU CB C 41.712 0.1 1 454 242 44 LEU CD1 C 25.759 0.1 1 455 242 44 LEU CD2 C 23.452 0.1 1 456 242 44 LEU CG C 27.815 0.1 1 457 242 44 LEU N N 129.087 0.1 1 458 243 45 LYS H H 8.414 0.020 1 459 243 45 LYS HA H 3.954 0.004 1 460 243 45 LYS HB2 H 1.900 0.020 2 461 243 45 LYS HB3 H 1.707 0.002 2 462 243 45 LYS HD2 H 1.656 0.020 2 463 243 45 LYS HD3 H 1.767 0.001 2 464 243 45 LYS HE2 H 3.054 0.004 2 465 243 45 LYS HE3 H 3.054 0.004 2 466 243 45 LYS HG2 H 1.344 0.004 2 467 243 45 LYS HG3 H 1.260 0.022 2 468 243 45 LYS CA C 59.016 0.1 1 469 243 45 LYS CB C 34.102 0.1 1 470 243 45 LYS CD C 29.896 0.1 1 471 243 45 LYS CG C 26.660 0.1 1 472 243 45 LYS N N 119.674 0.1 1 473 246 48 ASN HA H 4.723 0.020 1 474 246 48 ASN HB2 H 3.133 0.020 2 475 246 48 ASN HB3 H 2.766 0.020 2 476 246 48 ASN HD21 H 7.573 0.020 2 477 246 48 ASN HD22 H 6.925 0.020 2 478 246 48 ASN C C 175.098 0.1 1 479 246 48 ASN CA C 54.764 0.1 1 480 246 48 ASN CB C 39.265 0.1 1 481 246 48 ASN ND2 N 113.190 0.1 1 482 247 49 ARG H H 7.914 0.020 1 483 247 49 ARG HA H 4.352 0.001 1 484 247 49 ARG HB2 H 1.797 0.020 2 485 247 49 ARG HB3 H 1.797 0.020 2 486 247 49 ARG HD2 H 3.222 0.020 2 487 247 49 ARG HD3 H 3.172 0.020 2 488 247 49 ARG HG2 H 1.662 0.001 2 489 247 49 ARG HG3 H 1.598 0.002 2 490 247 49 ARG C C 175.601 0.1 1 491 247 49 ARG CA C 57.051 0.1 1 492 247 49 ARG CB C 32.121 0.1 1 493 247 49 ARG CD C 43.767 0.1 1 494 247 49 ARG CG C 28.500 0.1 1 495 247 49 ARG N N 119.826 0.1 1 496 248 50 GLN H H 8.542 0.020 1 497 248 50 GLN HA H 5.495 0.020 1 498 248 50 GLN HB2 H 1.988 0.020 2 499 248 50 GLN HB3 H 1.873 0.020 2 500 248 50 GLN HE21 H 7.608 0.020 2 501 248 50 GLN HE22 H 7.082 0.020 2 502 248 50 GLN HG2 H 2.435 0.001 2 503 248 50 GLN HG3 H 2.435 0.001 2 504 248 50 GLN C C 175.578 0.1 1 505 248 50 GLN CA C 55.125 0.1 1 506 248 50 GLN CB C 32.121 0.1 1 507 248 50 GLN CG C 36.035 0.1 1 508 248 50 GLN N N 120.767 0.1 1 509 248 50 GLN NE2 N 111.045 0.1 1 510 249 51 VAL H H 8.649 0.020 1 511 249 51 VAL HA H 4.833 0.020 1 512 249 51 VAL HB H 2.186 0.020 1 513 249 51 VAL HG1 H 0.967 0.020 2 514 249 51 VAL HG2 H 0.946 0.020 2 515 249 51 VAL C C 175.258 0.1 1 516 249 51 VAL CA C 59.338 0.1 1 517 249 51 VAL CB C 36.155 0.1 1 518 249 51 VAL CG1 C 21.943 0.1 1 519 249 51 VAL CG2 C 19.918 0.1 1 520 249 51 VAL N N 116.678 0.1 1 521 250 52 CYS H H 9.099 0.020 1 522 250 52 CYS HA H 5.308 0.020 1 523 250 52 CYS HB2 H 3.698 0.020 2 524 250 52 CYS HB3 H 2.973 0.020 2 525 250 52 CYS C C 174.527 0.1 1 526 250 52 CYS CA C 58.054 0.1 1 527 250 52 CYS CB C 43.375 0.1 1 528 250 52 CYS N N 124.549 0.1 1 529 251 53 ILE H H 8.479 0.020 1 530 251 53 ILE HA H 4.974 0.020 1 531 251 53 ILE HB H 1.575 0.020 1 532 251 53 ILE HD1 H 0.759 0.020 1 533 251 53 ILE HG12 H 1.379 0.020 2 534 251 53 ILE HG13 H 1.178 0.020 2 535 251 53 ILE HG2 H 0.765 0.020 1 536 251 53 ILE C C 173.019 0.1 1 537 251 53 ILE CA C 58.897 0.1 1 538 251 53 ILE CB C 42.201 0.1 1 539 251 53 ILE CD1 C 14.665 0.1 1 540 251 53 ILE CG1 C 28.010 0.1 1 541 251 53 ILE CG2 C 18.126 0.1 1 542 251 53 ILE N N 122.581 0.1 1 543 252 54 ASP H H 7.642 0.020 1 544 252 54 ASP HA H 3.619 0.020 1 545 252 54 ASP HB2 H 2.720 0.003 2 546 252 54 ASP HB3 H 2.247 0.001 2 547 252 54 ASP CA C 51.574 0.1 1 548 252 54 ASP CB C 42.515 0.1 1 549 252 54 ASP N N 125.772 0.1 1 550 253 55 PRO HA H 4.023 0.001 1 551 253 55 PRO HB2 H 1.904 0.002 2 552 253 55 PRO HB3 H 2.178 0.020 2 553 253 55 PRO HD2 H 3.442 0.001 2 554 253 55 PRO HD3 H 3.442 0.001 2 555 253 55 PRO HG2 H 1.892 0.001 2 556 253 55 PRO HG3 H 1.825 0.020 2 557 253 55 PRO C C 176.126 0.1 1 558 253 55 PRO CA C 63.993 0.1 1 559 253 55 PRO CB C 33.002 0.1 1 560 253 55 PRO CD C 51.251 0.1 1 561 253 55 PRO CG C 27.631 0.1 1 562 254 56 LYS H H 7.930 0.020 1 563 254 56 LYS HA H 4.000 0.002 1 564 254 56 LYS HB2 H 1.787 0.020 2 565 254 56 LYS HB3 H 1.747 0.020 2 566 254 56 LYS HD2 H 1.710 0.003 2 567 254 56 LYS HD3 H 1.710 0.003 2 568 254 56 LYS HE2 H 3.040 0.002 2 569 254 56 LYS HE3 H 3.040 0.002 2 570 254 56 LYS HG2 H 1.417 0.001 2 571 254 56 LYS HG3 H 1.361 0.020 2 572 254 56 LYS C C 177.931 0.1 1 573 254 56 LYS CA C 56.770 0.1 1 574 254 56 LYS CB C 32.023 0.1 1 575 254 56 LYS CD C 28.925 0.1 1 576 254 56 LYS CE C 41.868 0.1 1 577 254 56 LYS CG C 25.270 0.1 1 578 254 56 LYS N N 112.924 0.1 1 579 255 57 LEU H H 7.161 0.020 1 580 255 57 LEU HA H 4.065 0.001 1 581 255 57 LEU HB2 H 1.272 0.020 2 582 255 57 LEU HB3 H 1.072 0.020 2 583 255 57 LEU HD1 H 1.095 0.020 2 584 255 57 LEU HD2 H 1.094 0.020 2 585 255 57 LEU HG H 1.927 0.020 1 586 255 57 LEU C C 179.416 0.1 1 587 255 57 LEU CA C 56.088 0.1 1 588 255 57 LEU CB C 42.397 0.1 1 589 255 57 LEU CD1 C 26.013 0.1 1 590 255 57 LEU CD2 C 23.425 0.1 1 591 255 57 LEU CG C 27.631 0.1 1 592 255 57 LEU N N 120.593 0.1 1 593 256 58 LYS H H 8.716 0.020 1 594 256 58 LYS HA H 3.937 0.020 1 595 256 58 LYS HB2 H 2.049 0.020 2 596 256 58 LYS HB3 H 2.049 0.020 2 597 256 58 LYS HD2 H 1.833 0.020 2 598 256 58 LYS HD3 H 1.798 0.002 2 599 256 58 LYS HE2 H 3.102 0.001 2 600 256 58 LYS HE3 H 3.102 0.001 2 601 256 58 LYS HG2 H 1.613 0.001 2 602 256 58 LYS HG3 H 1.571 0.003 2 603 256 58 LYS C C 178.937 0.1 1 604 256 58 LYS CA C 60.301 0.1 1 605 256 58 LYS CB C 32.121 0.1 1 606 256 58 LYS CD C 29.576 0.1 1 607 256 58 LYS CE C 42.495 0.1 1 608 256 58 LYS CG C 25.074 0.1 1 609 256 58 LYS N N 125.479 0.1 1 610 257 59 TRP H H 7.827 0.020 1 611 257 59 TRP HA H 4.664 0.020 1 612 257 59 TRP HB2 H 3.633 0.020 2 613 257 59 TRP HB3 H 3.317 0.020 2 614 257 59 TRP HD1 H 7.738 0.020 1 615 257 59 TRP HE1 H 10.306 0.020 1 616 257 59 TRP HE3 H 7.376 0.020 1 617 257 59 TRP HH2 H 6.723 0.020 1 618 257 59 TRP HZ2 H 7.025 0.020 1 619 257 59 TRP HZ3 H 6.641 0.020 1 620 257 59 TRP C C 178.868 0.1 1 621 257 59 TRP CA C 58.897 0.1 1 622 257 59 TRP CB C 28.036 0.1 1 623 257 59 TRP CD1 C 128.682 0.1 1 624 257 59 TRP CE3 C 121.176 0.1 1 625 257 59 TRP CH2 C 124.023 0.1 1 626 257 59 TRP CZ2 C 113.929 0.1 1 627 257 59 TRP CZ3 C 121.176 0.1 1 628 257 59 TRP N N 113.433 0.1 1 629 257 59 TRP NE1 N 130.751 0.1 1 630 258 60 ILE H H 6.458 0.020 1 631 258 60 ILE HA H 3.325 0.020 1 632 258 60 ILE HB H 1.762 0.020 1 633 258 60 ILE HD1 H 0.554 0.020 1 634 258 60 ILE HG12 H -0.371 0.020 2 635 258 60 ILE HG13 H 0.152 0.020 2 636 258 60 ILE HG2 H 0.553 0.020 1 637 258 60 ILE C C 177.726 0.1 1 638 258 60 ILE CA C 64.314 0.1 1 639 258 60 ILE CB C 35.897 0.1 1 640 258 60 ILE CD1 C 16.899 0.1 1 641 258 60 ILE CG1 C 26.986 0.1 1 642 258 60 ILE CG2 C 17.283 0.1 1 643 258 60 ILE N N 124.379 0.1 1 644 259 61 GLN H H 7.622 0.020 1 645 259 61 GLN HA H 3.763 0.020 1 646 259 61 GLN HB2 H 2.264 0.020 2 647 259 61 GLN HB3 H 2.220 0.020 2 648 259 61 GLN HE21 H 7.084 0.020 2 649 259 61 GLN HE22 H 7.933 0.020 2 650 259 61 GLN HG2 H 2.401 0.001 2 651 259 61 GLN HG3 H 2.401 0.001 2 652 259 61 GLN C C 178.434 0.1 1 653 259 61 GLN CA C 59.379 0.1 1 654 259 61 GLN CB C 28.602 0.1 1 655 259 61 GLN CG C 34.102 0.1 1 656 259 61 GLN N N 119.070 0.1 1 657 259 61 GLN NE2 N 115.402 0.1 1 658 260 62 GLU H H 8.064 0.020 1 659 260 62 GLU HA H 4.093 0.020 1 660 260 62 GLU HB2 H 2.134 0.020 2 661 260 62 GLU HB3 H 2.257 0.020 2 662 260 62 GLU HG2 H 2.552 0.020 2 663 260 62 GLU HG3 H 2.295 0.020 2 664 260 62 GLU C C 179.051 0.1 1 665 260 62 GLU CA C 59.659 0.1 1 666 260 62 GLU CB C 30.457 0.1 1 667 260 62 GLU CG C 37.308 0.1 1 668 260 62 GLU N N 117.166 0.1 1 669 261 63 TYR H H 7.913 0.020 1 670 261 63 TYR HA H 4.265 0.020 1 671 261 63 TYR HB2 H 3.317 0.020 2 672 261 63 TYR HB3 H 3.445 0.020 2 673 261 63 TYR HD1 H 7.178 0.020 1 674 261 63 TYR HD2 H 7.178 0.020 1 675 261 63 TYR HE1 H 6.841 0.020 1 676 261 63 TYR HE2 H 6.841 0.020 1 677 261 63 TYR C C 178.617 0.1 1 678 261 63 TYR CA C 61.184 0.1 1 679 261 63 TYR CB C 39.461 0.1 1 680 261 63 TYR CD1 C 133.083 0.1 1 681 261 63 TYR CE1 C 118.070 0.1 1 682 261 63 TYR N N 121.271 0.1 1 683 262 64 LEU H H 8.252 0.020 1 684 262 64 LEU HA H 3.977 0.020 1 685 262 64 LEU HB2 H 1.963 0.020 2 686 262 64 LEU HB3 H 1.261 0.020 2 687 262 64 LEU HD1 H 0.720 0.020 2 688 262 64 LEU HD2 H 0.772 0.020 2 689 262 64 LEU HG H 1.933 0.020 1 690 262 64 LEU C C 179.553 0.1 1 691 262 64 LEU CA C 58.014 0.1 1 692 262 64 LEU CB C 42.397 0.1 1 693 262 64 LEU CD1 C 26.604 0.1 1 694 262 64 LEU CD2 C 23.313 0.1 1 695 262 64 LEU CG C 26.738 0.1 1 696 262 64 LEU N N 116.299 0.1 1 697 263 65 GLU H H 8.453 0.020 1 698 263 65 GLU HA H 3.853 0.001 1 699 263 65 GLU HB2 H 2.257 0.020 2 700 263 65 GLU HB3 H 2.104 0.020 2 701 263 65 GLU HG2 H 2.489 0.020 2 702 263 65 GLU HG3 H 2.269 0.020 2 703 263 65 GLU C C 179.279 0.1 1 704 263 65 GLU CA C 60.301 0.1 1 705 263 65 GLU CB C 29.870 0.1 1 706 263 65 GLU CG C 37.406 0.1 1 707 263 65 GLU N N 118.616 0.1 1 708 264 66 LYS H H 7.571 0.020 1 709 264 66 LYS HA H 4.225 0.002 1 710 264 66 LYS HB2 H 1.957 0.001 2 711 264 66 LYS HB3 H 2.017 0.001 2 712 264 66 LYS HD2 H 1.728 0.001 2 713 264 66 LYS HD3 H 1.728 0.001 2 714 264 66 LYS HE2 H 3.022 0.020 2 715 264 66 LYS HE3 H 3.022 0.020 2 716 264 66 LYS HG2 H 1.664 0.002 2 717 264 66 LYS HG3 H 1.620 0.001 2 718 264 66 LYS C C 178.457 0.1 1 719 264 66 LYS CA C 58.496 0.1 1 720 264 66 LYS CB C 32.400 0.1 1 721 264 66 LYS CD C 29.249 0.1 1 722 264 66 LYS CE C 42.838 0.1 1 723 264 66 LYS CG C 25.336 0.1 1 724 264 66 LYS N N 117.166 0.1 1 725 265 67 CYS H H 7.916 0.020 1 726 265 67 CYS HA H 4.561 0.003 1 727 265 67 CYS HB2 H 3.100 0.002 2 728 265 67 CYS HB3 H 2.995 0.020 2 729 265 67 CYS C C 174.893 0.1 1 730 265 67 CYS CA C 56.329 0.1 1 731 265 67 CYS CB C 45.235 0.1 1 732 265 67 CYS N N 115.312 0.1 1 733 266 68 LEU H H 7.556 0.020 1 734 266 68 LEU HA H 4.520 0.020 1 735 266 68 LEU HB2 H 1.760 0.020 2 736 266 68 LEU HB3 H 1.609 0.020 2 737 266 68 LEU HD1 H 0.889 0.020 2 738 266 68 LEU HD2 H 0.890 0.020 2 739 266 68 LEU HG H 1.709 0.020 1 740 266 68 LEU C C 176.812 0.1 1 741 266 68 LEU CA C 55.366 0.1 1 742 266 68 LEU CB C 43.278 0.1 1 743 266 68 LEU CD1 C 26.013 0.1 1 744 266 68 LEU CD2 C 23.998 0.1 1 745 266 68 LEU CG C 27.307 0.1 1 746 266 68 LEU N N 120.930 0.1 1 747 267 69 ASN H H 8.266 0.020 1 748 267 69 ASN HA H 4.681 0.020 1 749 267 69 ASN HB2 H 2.859 0.020 2 750 267 69 ASN HB3 H 2.624 0.020 2 751 267 69 ASN HD21 H 7.542 0.020 2 752 267 69 ASN HD22 H 6.816 0.020 2 753 267 69 ASN CA C 53.761 0.1 1 754 267 69 ASN CB C 39.069 0.1 1 755 267 69 ASN N N 120.279 0.1 1 756 267 69 ASN ND2 N 111.986 0.1 1 757 268 70 LYS H H 7.833 0.020 1 758 268 70 LYS HA H 4.198 0.003 1 759 268 70 LYS HB2 H 1.863 0.020 2 760 268 70 LYS HB3 H 1.713 0.001 2 761 268 70 LYS HD2 H 1.698 0.020 2 762 268 70 LYS HD3 H 1.698 0.020 2 763 268 70 LYS HE2 H 3.035 0.002 2 764 268 70 LYS HE3 H 3.035 0.002 2 765 268 70 LYS HG2 H 1.412 0.002 2 766 268 70 LYS HG3 H 1.412 0.002 2 767 268 70 LYS CA C 57.722 0.1 1 768 268 70 LYS CB C 34.102 0.1 1 769 268 70 LYS CD C 29.572 0.1 1 770 268 70 LYS CG C 25.042 0.1 1 771 268 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 4.511 0.020 1 2 301 3 MET HB2 H 2.176 0.020 2 3 301 3 MET HB3 H 2.066 0.020 2 4 301 3 MET HG2 H 2.675 0.002 2 5 301 3 MET HG3 H 2.594 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 8.376 0.020 1 10 302 4 GLU HA H 4.335 0.020 1 11 302 4 GLU HB2 H 2.107 0.020 2 12 302 4 GLU HB3 H 2.005 0.003 2 13 302 4 GLU HG2 H 2.312 0.020 2 14 302 4 GLU HG3 H 2.312 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 8.380 0.020 1 20 303 5 GLY HA2 H 4.003 0.020 2 21 303 5 GLY HA3 H 4.003 0.020 2 22 303 5 GLY C C 174.207 0.1 1 23 303 5 GLY CA C 45.750 0.1 1 24 303 5 GLY N N 110.055 0.1 1 25 304 6 ILE H H 7.851 0.020 1 26 304 6 ILE HA H 4.305 0.020 1 27 304 6 ILE HB H 1.936 0.020 1 28 304 6 ILE HD1 H 0.897 0.020 1 29 304 6 ILE HG12 H 1.480 0.020 2 30 304 6 ILE HG13 H 1.215 0.020 2 31 304 6 ILE HG2 H 0.948 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 8.369 0.020 1 40 305 7 SER HA H 4.564 0.020 1 41 305 7 SER HB2 H 3.896 0.020 2 42 305 7 SER HB3 H 3.855 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 119.853 0.1 1 47 306 8 ILE H H 7.953 0.020 1 48 306 8 ILE HA H 4.224 0.020 1 49 306 8 ILE HB H 1.817 0.020 1 50 306 8 ILE HD1 H 0.827 0.020 1 51 306 8 ILE HG12 H 1.239 0.020 2 52 306 8 ILE HG13 H 1.096 0.020 2 53 306 8 ILE HG2 H 0.829 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 TYR H H 8.171 0.020 1 62 307 9 TYR HA H 4.736 0.003 1 63 307 9 TYR HB2 H 2.957 0.002 2 64 307 9 TYR HB3 H 3.141 0.001 2 65 307 9 TYR HD1 H 7.139 0.020 1 66 307 9 TYR HD2 H 7.139 0.020 1 67 307 9 TYR HE1 H 6.851 0.020 1 68 307 9 TYR HE2 H 6.851 0.020 1 69 307 9 TYR C C 176.058 0.1 1 70 307 9 TYR CA C 58.165 0.1 1 71 307 9 TYR CB C 39.436 0.1 1 72 307 9 TYR CD1 C 133.600 0.1 1 73 307 9 TYR CE1 C 118.588 0.1 1 74 307 9 TYR N N 123.598 0.1 1 75 308 10 THR H H 7.986 0.020 1 76 308 10 THR HA H 4.452 0.020 1 77 308 10 THR HB H 4.302 0.020 1 78 308 10 THR HG2 H 1.224 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 8.193 0.020 1 85 309 11 SER HA H 4.526 0.020 1 86 309 11 SER HB2 H 3.972 0.020 2 87 309 11 SER HB3 H 3.928 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 117.597 0.1 1 92 310 12 ASP H H 8.351 0.020 1 93 310 12 ASP HA H 4.650 0.020 1 94 310 12 ASP HB2 H 2.723 0.020 2 95 310 12 ASP HB3 H 2.663 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 4.745 0.020 1 102 311 13 ASN HB2 H 2.869 0.020 2 103 311 13 ASN HB3 H 2.726 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 TYR H H 8.101 0.020 1 109 312 14 TYR HA H 4.645 0.001 1 110 312 14 TYR HB2 H 3.072 0.020 2 111 312 14 TYR HB3 H 3.059 0.020 2 112 312 14 TYR HD1 H 7.147 0.020 1 113 312 14 TYR HD2 H 7.147 0.020 1 114 312 14 TYR HE1 H 6.860 0.020 1 115 312 14 TYR HE2 H 6.860 0.020 1 116 312 14 TYR C C 176.081 0.1 1 117 312 14 TYR CA C 58.793 0.1 1 118 312 14 TYR CB C 39.436 0.1 1 119 312 14 TYR CD1 C 133.600 0.1 1 120 312 14 TYR CE1 C 118.588 0.1 1 121 312 14 TYR N N 121.125 0.1 1 122 313 15 THR H H 7.900 0.020 1 123 313 15 THR HA H 4.332 0.020 1 124 313 15 THR HB H 4.230 0.020 1 125 313 15 THR HG2 H 1.192 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 116.394 0.1 1 131 314 16 GLU H H 8.283 0.020 1 132 314 16 GLU HA H 4.275 0.020 1 133 314 16 GLU HB2 H 2.114 0.020 2 134 314 16 GLU HB3 H 2.002 0.020 2 135 314 16 GLU HG2 H 2.312 0.020 2 136 314 16 GLU HG3 H 2.312 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 30.638 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 8.370 0.020 1 143 315 17 GLU HA H 4.325 0.020 1 144 315 17 GLU HB2 H 2.103 0.020 2 145 315 17 GLU HB3 H 1.998 0.020 2 146 315 17 GLU HG2 H 2.314 0.020 2 147 315 17 GLU HG3 H 2.314 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 30.512 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 8.314 0.020 1 154 316 18 MET HA H 4.509 0.020 1 155 316 18 MET HB2 H 2.146 0.020 2 156 316 18 MET HB3 H 2.065 0.020 2 157 316 18 MET HG2 H 2.653 0.020 2 158 316 18 MET HG3 H 2.565 0.037 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 8.384 0.020 1 164 317 19 GLY HA2 H 4.061 0.020 2 165 317 19 GLY HA3 H 4.061 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 8.250 0.020 1 170 318 20 SER HA H 4.495 0.020 1 171 318 20 SER HB2 H 3.971 0.020 2 172 318 20 SER HB3 H 3.912 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 8.429 0.020 1 178 319 21 GLY HA2 H 4.000 0.020 2 179 319 21 GLY HA3 H 4.000 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 8.127 0.020 1 184 320 22 ASP HA H 4.634 0.020 1 185 320 22 ASP HB2 H 2.667 0.020 2 186 320 22 ASP HB3 H 2.562 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 TYR H H 8.097 0.020 1 192 321 23 TYR HA H 4.555 0.005 1 193 321 23 TYR HB2 H 3.009 0.020 2 194 321 23 TYR HB3 H 3.131 0.020 2 195 321 23 TYR HD1 H 7.128 0.020 1 196 321 23 TYR HD2 H 7.128 0.020 1 197 321 23 TYR HE1 H 6.854 0.020 1 198 321 23 TYR HE2 H 6.854 0.020 1 199 321 23 TYR C C 176.058 0.1 1 200 321 23 TYR CA C 58.667 0.1 1 201 321 23 TYR CB C 39.311 0.1 1 202 321 23 TYR CD1 C 133.600 0.1 1 203 321 23 TYR CE1 C 118.588 0.1 1 204 321 23 TYR N N 120.584 0.1 1 205 322 24 ASP H H 8.224 0.020 1 206 322 24 ASP HA H 4.621 0.020 1 207 322 24 ASP HB2 H 2.731 0.020 2 208 322 24 ASP HB3 H 2.663 0.020 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 121.815 0.1 1 213 323 25 SER H H 8.137 0.020 1 214 323 25 SER HA H 4.394 0.020 1 215 323 25 SER HB2 H 3.983 0.020 2 216 323 25 SER HB3 H 3.936 0.020 2 217 323 25 SER C C 175.075 0.1 1 218 323 25 SER CA C 59.547 0.1 1 219 323 25 SER CB C 63.540 0.1 1 220 323 25 SER N N 116.405 0.1 1 221 324 26 MET H H 8.221 0.020 1 222 324 26 MET HA H 4.500 0.002 1 223 324 26 MET HB2 H 2.156 0.002 2 224 324 26 MET HB3 H 2.082 0.001 2 225 324 26 MET HG2 H 2.645 0.005 2 226 324 26 MET HG3 H 2.572 0.006 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 7.991 0.020 1 233 325 27 LYS HA H 4.352 0.020 1 234 325 27 LYS HB2 H 1.874 0.020 2 235 325 27 LYS HB3 H 1.786 0.020 2 236 325 27 LYS HD2 H 1.701 0.020 2 237 325 27 LYS HD3 H 1.701 0.020 2 238 325 27 LYS HE2 H 3.038 0.020 2 239 325 27 LYS HE3 H 3.038 0.020 2 240 325 27 LYS HG2 H 1.446 0.020 2 241 325 27 LYS HG3 H 1.446 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 8.216 0.020 1 250 326 28 GLU N N 122.890 0.1 1 251 327 29 PRO HA H 4.396 0.020 1 252 327 29 PRO HB2 H 2.262 0.020 2 253 327 29 PRO HB3 H 1.851 0.020 2 254 327 29 PRO HD2 H 3.831 0.020 2 255 327 29 PRO HD3 H 3.728 0.020 2 256 327 29 PRO HG2 H 2.041 0.020 2 257 327 29 PRO HG3 H 2.041 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 8.282 0.020 1 264 328 30 ALA HA H 4.316 0.020 1 265 328 30 ALA HB H 1.356 0.020 1 266 328 30 ALA C C 177.589 0.1 1 267 328 30 ALA CA C 53.192 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 8.035 0.020 1 271 329 31 PHE HA H 4.637 0.020 1 272 329 31 PHE HB2 H 3.167 0.020 2 273 329 31 PHE HB3 H 3.093 0.020 2 274 329 31 PHE HD1 H 7.276 0.020 1 275 329 31 PHE HD2 H 7.276 0.020 1 276 329 31 PHE HE1 H 7.374 0.020 1 277 329 31 PHE HE2 H 7.374 0.020 1 278 329 31 PHE C C 175.624 0.1 1 279 329 31 PHE CA C 58.039 0.1 1 280 329 31 PHE CB C 40.065 0.1 1 281 329 31 PHE CD1 C 132.047 0.1 1 282 329 31 PHE CE1 C 132.047 0.1 1 283 329 31 PHE N N 118.994 0.1 1 284 330 32 ARG H H 8.066 0.020 1 285 330 32 ARG HA H 4.351 0.020 1 286 330 32 ARG HB2 H 1.842 0.020 2 287 330 32 ARG HB3 H 1.739 0.020 2 288 330 32 ARG HD2 H 3.211 0.020 2 289 330 32 ARG HD3 H 3.211 0.020 2 290 330 32 ARG HG2 H 1.595 0.020 2 291 330 32 ARG HG3 H 1.595 0.020 2 292 330 32 ARG C C 175.875 0.1 1 293 330 32 ARG CA C 56.154 0.1 1 294 330 32 ARG CB C 31.643 0.1 1 295 330 32 ARG CD C 43.961 0.1 1 296 330 32 ARG CG C 27.300 0.1 1 297 330 32 ARG N N 123.094 0.1 1 298 331 33 GLU H H 8.389 0.020 1 299 331 33 GLU HA H 4.295 0.020 1 300 331 33 GLU HB2 H 2.103 0.020 2 301 331 33 GLU HB3 H 2.007 0.020 2 302 331 33 GLU HG2 H 2.322 0.020 2 303 331 33 GLU HG3 H 2.322 0.020 2 304 331 33 GLU C C 176.766 0.1 1 305 331 33 GLU CA C 57.285 0.1 1 306 331 33 GLU CB C 30.512 0.1 1 307 331 33 GLU CG C 36.797 0.1 1 308 331 33 GLU N N 122.719 0.1 1 309 332 34 GLU H H 8.526 0.020 1 310 332 34 GLU HA H 4.321 0.020 1 311 332 34 GLU HB2 H 2.098 0.020 2 312 332 34 GLU HB3 H 2.015 0.002 2 313 332 34 GLU HG2 H 2.309 0.002 2 314 332 34 GLU HG3 H 2.309 0.002 2 315 332 34 GLU C C 176.560 0.1 1 316 332 34 GLU CA C 57.400 0.1 1 317 332 34 GLU CB C 30.512 0.1 1 318 332 34 GLU CG C 36.797 0.1 1 319 332 34 GLU N N 122.122 0.1 1 320 333 35 ASN H H 8.379 0.020 1 321 333 35 ASN HA H 4.712 0.020 1 322 333 35 ASN HB2 H 2.865 0.020 2 323 333 35 ASN HB3 H 2.815 0.020 2 324 333 35 ASN C C 175.258 0.1 1 325 333 35 ASN CA C 53.765 0.1 1 326 333 35 ASN CB C 39.562 0.1 1 327 333 35 ASN N N 119.552 0.1 1 328 334 36 ALA H H 8.175 0.020 1 329 334 36 ALA HA H 4.308 0.020 1 330 334 36 ALA HB H 1.356 0.020 1 331 334 36 ALA C C 177.520 0.1 1 332 334 36 ALA CA C 53.192 0.1 1 333 334 36 ALA CB C 19.703 0.1 1 334 334 36 ALA N N 124.376 0.1 1 335 335 37 ASN H H 8.238 0.020 1 336 335 37 ASN HA H 4.713 0.020 1 337 335 37 ASN HB2 H 2.795 0.020 2 338 335 37 ASN HB3 H 2.725 0.020 2 339 335 37 ASN C C 175.144 0.1 1 340 335 37 ASN CA C 53.640 0.1 1 341 335 37 ASN CB C 39.311 0.1 1 342 335 37 ASN N N 117.103 0.1 1 343 336 38 PHE H H 7.997 0.020 1 344 336 38 PHE HA H 4.678 0.020 1 345 336 38 PHE HB2 H 3.247 0.038 2 346 336 38 PHE HB3 H 3.085 0.020 2 347 336 38 PHE HD1 H 7.290 0.020 1 348 336 38 PHE HD2 H 7.290 0.020 1 349 336 38 PHE HE1 H 7.395 0.020 1 350 336 38 PHE HE2 H 7.395 0.020 1 351 336 38 PHE C C 175.601 0.1 1 352 336 38 PHE CA C 58.165 0.1 1 353 336 38 PHE CB C 39.939 0.1 1 354 336 38 PHE CD1 C 132.047 0.1 1 355 336 38 PHE CE1 C 132.047 0.1 1 356 336 38 PHE N N 120.229 0.1 1 357 337 39 ASN H H 8.272 0.020 1 358 337 39 ASN HA H 4.752 0.020 1 359 337 39 ASN HB2 H 2.865 0.020 2 360 337 39 ASN HB3 H 2.728 0.020 2 361 337 39 ASN C C 174.047 0.1 1 362 337 39 ASN CA C 53.891 0.1 1 363 337 39 ASN CB C 39.688 0.1 1 364 337 39 ASN N N 120.594 0.1 1 365 338 40 LYS H H 7.720 0.020 1 366 338 40 LYS HA H 4.193 0.020 1 367 338 40 LYS HB2 H 1.875 0.020 2 368 338 40 LYS HB3 H 1.760 0.020 2 369 338 40 LYS HD2 H 1.730 0.020 2 370 338 40 LYS HD3 H 1.730 0.020 2 371 338 40 LYS HE2 H 3.059 0.020 2 372 338 40 LYS HE3 H 3.059 0.020 2 373 338 40 LYS HG2 H 1.432 0.020 2 374 338 40 LYS HG3 H 1.432 0.020 2 375 338 40 LYS CA C 58.046 0.1 1 376 338 40 LYS CB C 34.102 0.1 1 377 338 40 LYS CD C 29.896 0.1 1 378 338 40 LYS CE C 42.838 0.1 1 379 338 40 LYS CG C 25.042 0.1 1 380 338 40 LYS N N 126.523 0.1 1 stop_ save_