data_15633 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a locked SDF1 dimer ; _BMRB_accession_number 15633 _BMRB_flat_file_name bmr15633.str _Entry_type original _Submission_date 2008-01-23 _Accession_date 2008-01-23 _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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 789 "13C chemical shifts" 554 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-06 original author . 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CXCL12/SDF1-alpha_1 $CXCL12_SDF1-alpha CXCL12/SDF1-alpha_2 $CXCL12_SDF1-alpha 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 . _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_author_seq_code _Residue_label 1 -1 GLY 2 0 MET 3 1 LYS 4 2 PRO 5 3 VAL 6 4 SER 7 5 LEU 8 6 SER 9 7 TYR 10 8 ARG 11 9 CYS 12 10 PRO 13 11 CYS 14 12 ARG 15 13 PHE 16 14 PHE 17 15 GLU 18 16 SER 19 17 HIS 20 18 VAL 21 19 ALA 22 20 ARG 23 21 ALA 24 22 ASN 25 23 VAL 26 24 LYS 27 25 HIS 28 26 LEU 29 27 LYS 30 28 ILE 31 29 LEU 32 30 ASN 33 31 THR 34 32 PRO 35 33 ASN 36 34 CYS 37 35 ALA 38 36 CYS 39 37 GLN 40 38 ILE 41 39 VAL 42 40 ALA 43 41 ARG 44 42 LEU 45 43 LYS 46 44 ASN 47 45 ASN 48 46 ASN 49 47 ARG 50 48 GLN 51 49 VAL 52 50 CYS 53 51 ILE 54 52 ASP 55 53 PRO 56 54 LYS 57 55 LEU 58 56 LYS 59 57 TRP 60 58 ILE 61 59 GLN 62 60 GLU 63 61 TYR 64 62 LEU 65 63 GLU 66 64 LYS 67 65 CYS 68 66 LEU 69 67 ASN 70 68 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 15635 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 8.49e-43 BMRB 15636 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 8.49e-43 BMRB 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CXCL12_SDF1-alpha . 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CXCL12_SDF1-alpha 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-6HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.620 mM CXCL12 U-15N/13C (dimer concentration), 25 mM MES(d13)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 0.620 mM '[U-100% 13C; U-100% 15N]' 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_ ####################### # 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 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . 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)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 8.483 0.020 1 2 1 3 LYS N N 124.855 0.1 1 3 2 4 PRO HA H 4.490 0.020 1 4 2 4 PRO HB2 H 2.329 0.005 2 5 2 4 PRO HB3 H 1.931 0.008 2 6 2 4 PRO HD2 H 3.883 0.004 2 7 2 4 PRO HD3 H 3.668 0.020 2 8 2 4 PRO HG2 H 2.068 0.008 2 9 2 4 PRO HG3 H 2.068 0.008 2 10 2 4 PRO C C 177.102 0.1 1 11 2 4 PRO CA C 63.319 0.1 1 12 2 4 PRO CB C 32.575 0.1 1 13 2 4 PRO CD C 51.111 0.044 1 14 2 4 PRO CG C 27.806 0.101 1 15 3 5 VAL H H 8.259 0.020 1 16 3 5 VAL HA H 4.117 0.020 1 17 3 5 VAL HB H 2.087 0.020 1 18 3 5 VAL HG1 H 0.977 0.020 2 19 3 5 VAL HG2 H 0.977 0.020 2 20 3 5 VAL C C 176.385 0.1 1 21 3 5 VAL CA C 62.629 0.1 1 22 3 5 VAL CB C 33.146 0.1 1 23 3 5 VAL CG1 C 21.102 0.057 1 24 3 5 VAL CG2 C 21.159 0.1 1 25 3 5 VAL N N 120.806 0.1 1 26 4 6 SER H H 8.345 0.020 1 27 4 6 SER HA H 4.479 0.020 1 28 4 6 SER HB2 H 3.864 0.020 2 29 4 6 SER HB3 H 3.864 0.020 2 30 4 6 SER C C 174.687 0.1 1 31 4 6 SER CA C 58.340 0.1 1 32 4 6 SER CB C 64.208 0.1 1 33 4 6 SER N N 119.332 0.1 1 34 5 7 LEU H H 8.334 0.020 1 35 5 7 LEU HA H 4.384 0.020 1 36 5 7 LEU HB2 H 1.637 0.020 2 37 5 7 LEU HB3 H 1.550 0.020 2 38 5 7 LEU HD1 H 0.938 0.020 2 39 5 7 LEU C C 177.424 0.1 1 40 5 7 LEU CA C 55.495 0.1 1 41 5 7 LEU CB C 42.786 0.1 1 42 5 7 LEU CD1 C 25.338 0.1 1 43 5 7 LEU N N 124.942 0.1 1 44 6 8 SER H H 8.198 0.020 1 45 6 8 SER HA H 4.407 0.020 1 46 6 8 SER HB2 H 3.814 0.020 2 47 6 8 SER HB3 H 3.814 0.020 2 48 6 8 SER C C 174.306 0.1 1 49 6 8 SER CA C 58.696 0.1 1 50 6 8 SER CB C 64.136 0.1 1 51 6 8 SER N N 116.070 0.1 1 52 7 9 TYR H H 8.005 0.020 1 53 7 9 TYR HA H 4.547 0.020 1 54 7 9 TYR HB2 H 3.069 0.020 2 55 7 9 TYR HB3 H 2.952 0.020 2 56 7 9 TYR HD1 H 7.124 0.020 1 57 7 9 TYR HD2 H 7.124 0.020 1 58 7 9 TYR HE1 H 6.861 0.002 1 59 7 9 TYR HE2 H 6.861 0.002 1 60 7 9 TYR C C 175.507 0.1 1 61 7 9 TYR CA C 58.236 0.1 1 62 7 9 TYR CB C 39.144 0.1 1 63 7 9 TYR CD1 C 133.342 0.1 1 64 7 9 TYR CE1 C 118.329 0.1 1 65 7 9 TYR N N 122.102 0.1 1 66 8 10 ARG H H 8.142 0.020 1 67 8 10 ARG HA H 4.302 0.010 1 68 8 10 ARG HB2 H 1.810 0.020 2 69 8 10 ARG HB3 H 1.710 0.020 2 70 8 10 ARG HD2 H 3.177 0.003 2 71 8 10 ARG HD3 H 3.177 0.003 2 72 8 10 ARG HG2 H 1.550 0.007 2 73 8 10 ARG HG3 H 1.550 0.007 2 74 8 10 ARG C C 175.946 0.1 1 75 8 10 ARG CA C 56.102 0.1 1 76 8 10 ARG CB C 31.004 0.1 1 77 8 10 ARG CD C 43.900 0.1 1 78 8 10 ARG CG C 26.854 0.1 1 79 8 10 ARG N N 122.105 0.1 1 80 9 11 CYS H H 8.185 0.020 1 81 9 11 CYS HA H 4.952 0.006 1 82 9 11 CYS HB2 H 2.727 0.002 2 83 9 11 CYS HB3 H 3.164 0.009 2 84 9 11 CYS CA C 53.192 0.1 1 85 9 11 CYS CB C 40.250 0.1 1 86 9 11 CYS N N 121.511 0.1 1 87 10 12 PRO HA H 4.315 0.011 1 88 10 12 PRO HB2 H 1.915 0.006 2 89 10 12 PRO HB3 H 2.364 0.005 2 90 10 12 PRO HD2 H 3.891 0.006 2 91 10 12 PRO HD3 H 3.891 0.006 2 92 10 12 PRO HG2 H 2.102 0.007 2 93 10 12 PRO HG3 H 2.102 0.007 2 94 10 12 PRO C C 177.980 0.1 1 95 10 12 PRO CA C 65.345 0.140 1 96 10 12 PRO CB C 32.575 0.1 1 97 10 12 PRO CD C 51.225 0.057 1 98 10 12 PRO CG C 27.841 0.070 1 99 11 13 CYS H H 8.719 0.020 1 100 11 13 CYS N N 115.047 0.1 1 101 12 14 ARG HA H 4.028 0.020 1 102 12 14 ARG HB2 H 1.592 0.001 2 103 12 14 ARG HB3 H 1.528 0.002 2 104 12 14 ARG HD2 H 3.017 0.020 2 105 12 14 ARG HD3 H 3.017 0.020 2 106 12 14 ARG HG2 H 1.298 0.001 2 107 12 14 ARG HG3 H 1.197 0.010 2 108 12 14 ARG C C 175.097 0.1 1 109 12 14 ARG CA C 57.503 0.1 1 110 12 14 ARG CB C 31.289 0.1 1 111 12 14 ARG CD C 43.485 0.1 1 112 12 14 ARG CG C 26.828 0.066 1 113 13 15 PHE H H 7.607 0.003 1 114 13 15 PHE HA H 4.497 0.020 1 115 13 15 PHE HB2 H 3.110 0.020 2 116 13 15 PHE HB3 H 2.818 0.020 2 117 13 15 PHE HD1 H 7.220 0.020 1 118 13 15 PHE HD2 H 7.220 0.020 1 119 13 15 PHE HE1 H 7.352 0.013 1 120 13 15 PHE HE2 H 7.352 0.013 1 121 13 15 PHE C C 174.292 0.1 1 122 13 15 PHE CA C 56.060 0.1 1 123 13 15 PHE CB C 41.122 0.1 1 124 13 15 PHE CD1 C 132.302 0.1 1 125 13 15 PHE CE1 C 131.789 0.1 1 126 13 15 PHE N N 116.487 0.1 1 127 14 16 PHE H H 8.202 0.005 1 128 14 16 PHE HA H 4.793 0.006 1 129 14 16 PHE HB2 H 2.770 0.020 2 130 14 16 PHE HB3 H 2.998 0.020 2 131 14 16 PHE HD1 H 7.010 0.012 1 132 14 16 PHE HD2 H 7.010 0.012 1 133 14 16 PHE HE1 H 7.353 0.020 1 134 14 16 PHE HE2 H 7.353 0.020 1 135 14 16 PHE C C 175.433 0.1 1 136 14 16 PHE CA C 55.516 0.1 1 137 14 16 PHE CB C 41.096 0.1 1 138 14 16 PHE CD1 C 131.789 0.1 1 139 14 16 PHE CE1 C 131.789 0.1 1 140 14 16 PHE N N 119.591 0.1 1 141 15 17 GLU H H 8.749 0.007 1 142 15 17 GLU HA H 4.579 0.020 1 143 15 17 GLU HB2 H 2.016 0.003 2 144 15 17 GLU HB3 H 2.154 0.009 2 145 15 17 GLU HG2 H 2.385 0.006 2 146 15 17 GLU HG3 H 2.385 0.006 2 147 15 17 GLU C C 176.809 0.1 1 148 15 17 GLU CA C 56.395 0.1 1 149 15 17 GLU CB C 30.932 0.1 1 150 15 17 GLU CG C 36.576 0.1 1 151 15 17 GLU N N 122.719 0.1 1 152 16 18 SER H H 8.764 0.005 1 153 16 18 SER HA H 4.697 0.020 1 154 16 18 SER HB2 H 3.858 0.020 2 155 16 18 SER HB3 H 3.772 0.020 2 156 16 18 SER CA C 59.637 0.1 1 157 16 18 SER CB C 64.708 0.1 1 158 16 18 SER N N 118.765 0.1 1 159 17 19 HIS H H 8.617 0.020 1 160 17 19 HIS HA H 4.770 0.020 1 161 17 19 HIS HB2 H 3.222 0.020 2 162 17 19 HIS HB3 H 3.222 0.020 2 163 17 19 HIS HD2 H 7.119 0.020 1 164 17 19 HIS HE1 H 7.963 0.020 1 165 17 19 HIS C C 174.658 0.1 1 166 17 19 HIS CA C 56.750 0.1 1 167 17 19 HIS CB C 29.718 0.1 1 168 17 19 HIS CD2 C 120.141 0.1 1 169 17 19 HIS CE1 C 138.518 0.1 1 170 17 19 HIS N N 119.651 0.1 1 171 18 20 VAL H H 7.360 0.005 1 172 18 20 VAL HA H 4.100 0.001 1 173 18 20 VAL HB H 1.957 0.008 1 174 18 20 VAL HG1 H 0.877 0.006 2 175 18 20 VAL HG2 H 0.877 0.006 2 176 18 20 VAL C C 174.424 0.1 1 177 18 20 VAL CA C 62.252 0.1 1 178 18 20 VAL CB C 34.146 0.1 1 179 18 20 VAL CG1 C 22.130 0.1 1 180 18 20 VAL CG2 C 21.450 0.1 1 181 18 20 VAL N N 121.352 0.1 1 182 19 21 ALA H H 8.570 0.006 1 183 19 21 ALA HA H 4.345 0.020 1 184 19 21 ALA HB H 1.342 0.006 1 185 19 21 ALA C C 177.570 0.1 1 186 19 21 ALA CA C 50.997 0.1 1 187 19 21 ALA CB C 19.579 0.1 1 188 19 21 ALA N N 131.401 0.1 1 189 20 22 ARG H H 7.838 0.006 1 190 20 22 ARG HA H 2.545 0.005 1 191 20 22 ARG HB2 H 0.492 0.020 2 192 20 22 ARG HB3 H 1.035 0.020 2 193 20 22 ARG HD2 H 2.866 0.001 2 194 20 22 ARG HD3 H 2.866 0.001 2 195 20 22 ARG HG2 H 1.176 0.020 2 196 20 22 ARG HG3 H 0.867 0.004 2 197 20 22 ARG C C 178.258 0.1 1 198 20 22 ARG CA C 59.407 0.1 1 199 20 22 ARG CB C 29.433 0.1 1 200 20 22 ARG CD C 43.773 0.1 1 201 20 22 ARG CG C 26.561 0.092 1 202 20 22 ARG N N 124.465 0.1 1 203 21 23 ALA H H 8.203 0.005 1 204 21 23 ALA HA H 4.069 0.020 1 205 21 23 ALA HB H 1.302 0.020 1 206 21 23 ALA C C 177.995 0.1 1 207 21 23 ALA CA C 54.000 0.1 1 208 21 23 ALA CB C 18.722 0.1 1 209 21 23 ALA N N 117.242 0.1 1 210 22 24 ASN H H 7.739 0.007 1 211 22 24 ASN HA H 4.988 0.008 1 212 22 24 ASN HB2 H 3.100 0.020 2 213 22 24 ASN HB3 H 2.686 0.003 2 214 22 24 ASN HD21 H 7.703 0.020 2 215 22 24 ASN HD22 H 7.133 0.001 2 216 22 24 ASN C C 174.848 0.1 1 217 22 24 ASN CA C 52.509 0.009 1 218 22 24 ASN CB C 40.358 0.1 1 219 22 24 ASN N N 112.861 0.1 1 220 22 24 ASN ND2 N 112.192 0.1 1 221 23 25 VAL H H 7.524 0.005 1 222 23 25 VAL HA H 4.272 0.003 1 223 23 25 VAL HB H 2.170 0.004 1 224 23 25 VAL HG1 H 0.906 0.007 2 225 23 25 VAL HG2 H 0.906 0.007 2 226 23 25 VAL C C 175.755 0.1 1 227 23 25 VAL CA C 62.859 0.1 1 228 23 25 VAL CB C 33.432 0.1 1 229 23 25 VAL CG1 C 22.794 0.045 1 230 23 25 VAL CG2 C 22.687 0.1 1 231 23 25 VAL N N 119.883 0.1 1 232 24 26 LYS H H 9.527 0.007 1 233 24 26 LYS HA H 4.298 0.020 1 234 24 26 LYS HB2 H 1.267 0.001 2 235 24 26 LYS HB3 H 1.619 0.009 2 236 24 26 LYS HD2 H 1.631 0.005 2 237 24 26 LYS HD3 H 1.631 0.005 2 238 24 26 LYS HE2 H 3.045 0.001 2 239 24 26 LYS HE3 H 3.045 0.001 2 240 24 26 LYS HG2 H 1.328 0.002 2 241 24 26 LYS HG3 H 1.424 0.020 2 242 24 26 LYS C C 176.634 0.1 1 243 24 26 LYS CA C 58.989 0.1 1 244 24 26 LYS CB C 34.390 0.1 1 245 24 26 LYS CD C 30.263 0.1 1 246 24 26 LYS CE C 42.132 0.1 1 247 24 26 LYS CG C 25.843 0.1 1 248 24 26 LYS N N 128.312 0.1 1 249 25 27 HIS H H 7.214 0.005 1 250 25 27 HIS HA H 4.965 0.001 1 251 25 27 HIS HB2 H 3.660 0.020 2 252 25 27 HIS HB3 H 3.064 0.020 2 253 25 27 HIS HD2 H 6.540 0.020 1 254 25 27 HIS HE1 H 7.884 0.020 1 255 25 27 HIS C C 172.740 0.1 1 256 25 27 HIS CA C 55.328 0.1 1 257 25 27 HIS CB C 32.882 0.1 1 258 25 27 HIS CD2 C 120.141 0.1 1 259 25 27 HIS CE1 C 138.518 0.1 1 260 25 27 HIS N N 109.505 0.1 1 261 26 28 LEU H H 8.066 0.008 1 262 26 28 LEU HA H 5.156 0.020 1 263 26 28 LEU HB2 H 1.682 0.020 2 264 26 28 LEU HB3 H 1.232 0.004 2 265 26 28 LEU HD1 H 0.745 0.008 2 266 26 28 LEU HD2 H 0.515 0.005 2 267 26 28 LEU HG H 1.429 0.020 1 268 26 28 LEU C C 175.346 0.1 1 269 26 28 LEU CA C 53.466 0.1 1 270 26 28 LEU CB C 45.200 0.1 1 271 26 28 LEU CD1 C 23.949 0.1 1 272 26 28 LEU CD2 C 26.349 0.1 1 273 26 28 LEU CG C 26.601 0.1 1 274 26 28 LEU N N 116.963 0.1 1 275 27 29 LYS H H 9.549 0.007 1 276 27 29 LYS HA H 5.353 0.001 1 277 27 29 LYS HB2 H 1.561 0.001 2 278 27 29 LYS HB3 H 1.561 0.001 2 279 27 29 LYS HD2 H 1.098 0.020 2 280 27 29 LYS HD3 H 0.930 0.008 2 281 27 29 LYS HE2 H 2.449 0.001 2 282 27 29 LYS HE3 H 2.243 0.001 2 283 27 29 LYS HG2 H 1.235 0.007 2 284 27 29 LYS HG3 H 1.030 0.011 2 285 27 29 LYS C C 174.716 0.1 1 286 27 29 LYS CA C 55.118 0.1 1 287 27 29 LYS CB C 35.144 0.1 1 288 27 29 LYS CD C 29.884 0.1 1 289 27 29 LYS CE C 41.501 0.1 1 290 27 29 LYS CG C 25.710 0.052 1 291 27 29 LYS N N 123.299 0.1 1 292 28 30 ILE H H 9.140 0.005 1 293 28 30 ILE HA H 4.910 0.004 1 294 28 30 ILE HB H 1.874 0.002 1 295 28 30 ILE HD1 H 0.782 0.020 1 296 28 30 ILE HG12 H 1.505 0.005 2 297 28 30 ILE HG13 H 1.149 0.003 2 298 28 30 ILE HG2 H 0.976 0.020 1 299 28 30 ILE C C 176.970 0.1 1 300 28 30 ILE CA C 60.390 0.1 1 301 28 30 ILE CB C 39.603 0.1 1 302 28 30 ILE CD1 C 14.101 0.1 1 303 28 30 ILE CG1 C 27.631 0.1 1 304 28 30 ILE CG2 C 18.571 0.1 1 305 28 30 ILE N N 123.823 0.1 1 306 29 31 LEU H H 8.866 0.005 1 307 29 31 LEU HA H 4.580 0.002 1 308 29 31 LEU HB2 H 1.711 0.001 2 309 29 31 LEU HB3 H 1.876 0.020 2 310 29 31 LEU HD1 H 0.912 0.005 2 311 29 31 LEU HD2 H 0.830 0.002 2 312 29 31 LEU C C 175.975 0.1 1 313 29 31 LEU CA C 55.474 0.1 1 314 29 31 LEU CB C 42.749 0.1 1 315 29 31 LEU CD1 C 25.591 0.1 1 316 29 31 LEU CD2 C 23.101 0.1 1 317 29 31 LEU N N 128.835 0.1 1 318 30 32 ASN H H 8.211 0.020 1 319 30 32 ASN HA H 4.998 0.020 1 320 30 32 ASN HB2 H 2.392 0.020 2 321 30 32 ASN HB3 H 2.896 0.020 2 322 30 32 ASN HD21 H 7.629 0.004 2 323 30 32 ASN HD22 H 6.295 0.003 2 324 30 32 ASN C C 174.658 0.1 1 325 30 32 ASN CA C 52.524 0.1 1 326 30 32 ASN CB C 38.978 0.1 1 327 30 32 ASN N N 120.696 0.1 1 328 30 32 ASN ND2 N 111.827 0.016 1 329 31 33 THR H H 7.925 0.020 1 330 31 33 THR HA H 4.784 0.003 1 331 31 33 THR HB H 4.159 0.004 1 332 31 33 THR HG2 H 1.210 0.004 1 333 31 33 THR CA C 58.046 0.1 1 334 31 33 THR CB C 70.341 0.1 1 335 31 33 THR CG2 C 22.130 0.1 1 336 31 33 THR N N 116.303 0.1 1 337 32 34 PRO HA H 4.300 0.002 1 338 32 34 PRO HB2 H 2.346 0.020 2 339 32 34 PRO HB3 H 1.876 0.019 2 340 32 34 PRO HD2 H 3.758 0.003 2 341 32 34 PRO HD3 H 3.758 0.003 2 342 32 34 PRO HG2 H 2.085 0.001 2 343 32 34 PRO HG3 H 1.965 0.020 2 344 32 34 PRO C C 176.765 0.1 1 345 32 34 PRO CA C 65.164 0.1 1 346 32 34 PRO CB C 32.484 0.1 1 347 32 34 PRO CD C 51.251 0.1 1 348 32 34 PRO CG C 27.631 0.1 1 349 33 35 ASN H H 8.294 0.003 1 350 33 35 ASN C C 174.541 0.1 1 351 33 35 ASN N N 120.212 0.082 1 352 34 36 CYS H H 7.561 0.008 1 353 34 36 CYS HA H 4.884 0.020 1 354 34 36 CYS HB2 H 3.141 0.002 2 355 34 36 CYS HB3 H 2.970 0.005 2 356 34 36 CYS C C 173.838 0.1 1 357 34 36 CYS CA C 55.139 0.1 1 358 34 36 CYS CB C 45.200 0.1 1 359 34 36 CYS N N 116.986 0.040 1 360 35 37 ALA H H 8.520 0.020 1 361 35 37 ALA HA H 4.233 0.020 1 362 35 37 ALA HB H 1.440 0.020 1 363 35 37 ALA C C 176.326 0.1 1 364 35 37 ALA CA C 53.152 0.1 1 365 35 37 ALA CB C 18.930 0.1 1 366 35 37 ALA N N 125.167 0.1 1 367 36 38 CYS H H 8.343 0.020 1 368 36 38 CYS HA H 4.213 0.002 1 369 36 38 CYS HB2 H 2.649 0.004 2 370 36 38 CYS HB3 H 3.460 0.001 2 371 36 38 CYS C C 173.589 0.1 1 372 36 38 CYS CA C 58.487 0.062 1 373 36 38 CYS CB C 45.702 0.1 1 374 36 38 CYS N N 118.786 0.1 1 375 37 39 GLN H H 8.988 0.005 1 376 37 39 GLN HA H 4.573 0.020 1 377 37 39 GLN HB2 H 2.314 0.004 2 378 37 39 GLN HB3 H 1.827 0.020 2 379 37 39 GLN HE21 H 7.264 0.003 2 380 37 39 GLN HE22 H 6.894 0.002 2 381 37 39 GLN HG2 H 2.589 0.009 2 382 37 39 GLN HG3 H 2.306 0.007 2 383 37 39 GLN C C 173.545 0.1 1 384 37 39 GLN CA C 54.491 0.1 1 385 37 39 GLN CB C 31.876 0.1 1 386 37 39 GLN CG C 34.426 0.1 1 387 37 39 GLN N N 128.825 0.1 1 388 37 39 GLN NE2 N 113.029 0.001 1 389 38 40 ILE H H 8.967 0.020 1 390 38 40 ILE HA H 5.095 0.004 1 391 38 40 ILE HB H 1.770 0.007 1 392 38 40 ILE HD1 H 0.710 0.009 1 393 38 40 ILE HG12 H 0.973 0.003 2 394 38 40 ILE HG13 H 0.973 0.003 2 395 38 40 ILE HG2 H 0.723 0.008 1 396 38 40 ILE C C 174.336 0.1 1 397 38 40 ILE CA C 60.620 0.1 1 398 38 40 ILE CB C 40.235 0.1 1 399 38 40 ILE CD1 C 14.101 0.1 1 400 38 40 ILE CG1 C 28.243 0.1 1 401 38 40 ILE CG2 C 19.278 0.1 1 402 38 40 ILE N N 124.006 0.1 1 403 39 41 VAL H H 9.130 0.009 1 404 39 41 VAL HA H 4.926 0.008 1 405 39 41 VAL HB H 1.795 0.002 1 406 39 41 VAL HG1 H 0.905 0.003 2 407 39 41 VAL HG2 H 0.842 0.007 2 408 39 41 VAL C C 175.492 0.1 1 409 39 41 VAL CA C 59.993 0.1 1 410 39 41 VAL CB C 35.270 0.1 1 411 39 41 VAL CG1 C 21.483 0.1 1 412 39 41 VAL CG2 C 22.454 0.1 1 413 39 41 VAL N N 125.973 0.1 1 414 40 42 ALA H H 9.558 0.005 1 415 40 42 ALA HA H 5.123 0.008 1 416 40 42 ALA HB H 1.319 0.006 1 417 40 42 ALA C C 175.931 0.1 1 418 40 42 ALA CA C 50.558 0.1 1 419 40 42 ALA CB C 22.072 0.1 1 420 40 42 ALA N N 128.264 0.1 1 421 41 43 ARG H H 7.707 0.008 1 422 41 43 ARG HA H 4.966 0.004 1 423 41 43 ARG HB2 H 1.434 0.020 2 424 41 43 ARG HB3 H 0.944 0.007 2 425 41 43 ARG HD2 H 3.081 0.003 2 426 41 43 ARG HD3 H 3.081 0.003 2 427 41 43 ARG HG2 H 1.506 0.008 2 428 41 43 ARG HG3 H 1.379 0.007 2 429 41 43 ARG C C 175.477 0.1 1 430 41 43 ARG CA C 54.000 0.1 1 431 41 43 ARG CB C 31.122 0.1 1 432 41 43 ARG CD C 42.400 0.043 1 433 41 43 ARG CG C 27.307 0.1 1 434 41 43 ARG N N 121.647 0.1 1 435 42 44 LEU H H 9.183 0.007 1 436 42 44 LEU HA H 5.009 0.007 1 437 42 44 LEU HB2 H 2.180 0.002 2 438 42 44 LEU HB3 H 1.771 0.008 2 439 42 44 LEU HD1 H 1.005 0.007 2 440 42 44 LEU HD2 H 0.775 0.001 2 441 42 44 LEU HG H 1.787 0.006 1 442 42 44 LEU C C 177.848 0.1 1 443 42 44 LEU CA C 54.596 0.1 1 444 42 44 LEU CB C 41.806 0.1 1 445 42 44 LEU CD1 C 25.843 0.1 1 446 42 44 LEU CD2 C 23.192 0.1 1 447 42 44 LEU CG C 27.716 0.042 1 448 42 44 LEU N N 128.821 0.1 1 449 43 45 LYS H H 8.449 0.016 1 450 43 45 LYS N N 119.659 0.1 1 451 46 48 ASN HA H 4.716 0.020 1 452 46 48 ASN HB2 H 3.138 0.020 2 453 46 48 ASN HB3 H 2.742 0.020 2 454 46 48 ASN HD21 H 7.628 0.002 2 455 46 48 ASN HD22 H 6.966 0.001 2 456 46 48 ASN C C 175.155 0.1 1 457 46 48 ASN CA C 54.616 0.1 1 458 46 48 ASN CB C 39.292 0.1 1 459 46 48 ASN ND2 N 113.245 0.1 1 460 47 49 ARG H H 7.926 0.005 1 461 47 49 ARG HA H 4.274 0.020 1 462 47 49 ARG HB2 H 1.767 0.001 2 463 47 49 ARG HB3 H 1.767 0.001 2 464 47 49 ARG HD2 H 3.238 0.020 2 465 47 49 ARG HD3 H 3.173 0.001 2 466 47 49 ARG HG2 H 1.650 0.001 2 467 47 49 ARG HG3 H 1.573 0.020 2 468 47 49 ARG C C 175.433 0.1 1 469 47 49 ARG CA C 57.252 0.1 1 470 47 49 ARG CB C 32.128 0.1 1 471 47 49 ARG CD C 43.900 0.1 1 472 47 49 ARG CG C 28.278 0.1 1 473 47 49 ARG N N 120.086 0.1 1 474 48 50 GLN H H 8.542 0.010 1 475 48 50 GLN HA H 5.478 0.003 1 476 48 50 GLN HB2 H 1.876 0.001 2 477 48 50 GLN HB3 H 1.876 0.001 2 478 48 50 GLN HG2 H 2.356 0.002 2 479 48 50 GLN HG3 H 1.973 0.020 2 480 48 50 GLN C C 175.697 0.1 1 481 48 50 GLN CA C 55.077 0.1 1 482 48 50 GLN CB C 31.751 0.1 1 483 48 50 GLN CG C 35.692 0.1 1 484 48 50 GLN N N 120.774 0.1 1 485 49 51 VAL H H 8.710 0.009 1 486 49 51 VAL HA H 4.781 0.001 1 487 49 51 VAL HB H 2.177 0.020 1 488 49 51 VAL HG1 H 0.940 0.009 2 489 49 51 VAL HG2 H 0.915 0.002 2 490 49 51 VAL C C 175.185 0.1 1 491 49 51 VAL CA C 59.344 0.1 1 492 49 51 VAL CB C 36.024 0.1 1 493 49 51 VAL CG1 C 21.803 0.1 1 494 49 51 VAL CG2 C 19.783 0.1 1 495 49 51 VAL N N 117.392 0.1 1 496 50 52 CYS H H 9.184 0.012 1 497 50 52 CYS HA H 5.313 0.007 1 498 50 52 CYS HB2 H 3.631 0.003 2 499 50 52 CYS HB3 H 2.996 0.002 2 500 50 52 CYS C C 174.380 0.1 1 501 50 52 CYS CA C 57.984 0.1 1 502 50 52 CYS CB C 42.661 0.115 1 503 50 52 CYS N N 124.238 0.1 1 504 51 53 ILE H H 8.434 0.006 1 505 51 53 ILE HA H 4.928 0.010 1 506 51 53 ILE HB H 1.540 0.006 1 507 51 53 ILE HD1 H 0.743 0.003 1 508 51 53 ILE HG12 H 1.334 0.003 2 509 51 53 ILE HG13 H 1.166 0.007 2 510 51 53 ILE HG2 H 0.740 0.008 1 511 51 53 ILE C C 172.931 0.1 1 512 51 53 ILE CA C 58.675 0.1 1 513 51 53 ILE CB C 42.309 0.1 1 514 51 53 ILE CD1 C 14.858 0.1 1 515 51 53 ILE CG1 C 27.733 0.021 1 516 51 53 ILE CG2 C 18.141 0.1 1 517 51 53 ILE N N 122.034 0.1 1 518 52 54 ASP H H 7.702 0.006 1 519 52 54 ASP HA H 3.426 0.020 1 520 52 54 ASP HB2 H 2.662 0.020 2 521 52 54 ASP HB3 H 2.203 0.020 2 522 52 54 ASP CA C 51.251 0.1 1 523 52 54 ASP CB C 42.515 0.1 1 524 52 54 ASP N N 125.815 0.1 1 525 53 55 PRO HA H 3.986 0.002 1 526 53 55 PRO HB2 H 2.172 0.002 2 527 53 55 PRO HB3 H 1.889 0.003 2 528 53 55 PRO HD2 H 3.426 0.020 2 529 53 55 PRO HD3 H 3.426 0.020 2 530 53 55 PRO HG2 H 1.895 0.020 2 531 53 55 PRO HG3 H 1.794 0.005 2 532 53 55 PRO C C 176.034 0.1 1 533 53 55 PRO CA C 63.947 0.1 1 534 53 55 PRO CB C 33.000 0.1 1 535 53 55 PRO CD C 51.251 0.1 1 536 53 55 PRO CG C 27.643 0.033 1 537 54 56 LYS H H 7.889 0.008 1 538 54 56 LYS HA H 3.993 0.001 1 539 54 56 LYS HB2 H 1.760 0.001 2 540 54 56 LYS HB3 H 1.760 0.001 2 541 54 56 LYS HD2 H 1.682 0.020 2 542 54 56 LYS HD3 H 1.682 0.020 2 543 54 56 LYS HE2 H 3.019 0.020 2 544 54 56 LYS HE3 H 3.019 0.020 2 545 54 56 LYS HG2 H 1.408 0.002 2 546 54 56 LYS HG3 H 1.333 0.020 2 547 54 56 LYS C C 177.922 0.1 1 548 54 56 LYS CA C 56.729 0.1 1 549 54 56 LYS CB C 31.751 0.1 1 550 54 56 LYS CD C 29.000 0.1 1 551 54 56 LYS CE C 41.753 0.1 1 552 54 56 LYS CG C 25.212 0.1 1 553 54 56 LYS N N 112.456 0.1 1 554 55 57 LEU H H 7.157 0.008 1 555 55 57 LEU HA H 4.040 0.020 1 556 55 57 LEU HB2 H 1.246 0.002 2 557 55 57 LEU HB3 H 1.064 0.004 2 558 55 57 LEU HD1 H 1.068 0.004 2 559 55 57 LEU HD2 H 1.060 0.003 2 560 55 57 LEU HG H 1.907 0.008 1 561 55 57 LEU C C 179.268 0.1 1 562 55 57 LEU CA C 55.997 0.1 1 563 55 57 LEU CB C 42.309 0.1 1 564 55 57 LEU CD1 C 25.717 0.1 1 565 55 57 LEU CD2 C 23.318 0.1 1 566 55 57 LEU CG C 26.878 0.050 1 567 55 57 LEU N N 120.452 0.1 1 568 56 58 LYS H H 8.731 0.004 1 569 56 58 LYS HA H 3.913 0.005 1 570 56 58 LYS HB2 H 2.018 0.020 2 571 56 58 LYS HB3 H 2.018 0.020 2 572 56 58 LYS HD2 H 1.801 0.003 2 573 56 58 LYS HD3 H 1.801 0.003 2 574 56 58 LYS HE2 H 3.080 0.010 2 575 56 58 LYS HE3 H 3.080 0.010 2 576 56 58 LYS HG2 H 1.578 0.006 2 577 56 58 LYS HG3 H 1.578 0.006 2 578 56 58 LYS C C 178.917 0.1 1 579 56 58 LYS CA C 60.202 0.1 1 580 56 58 LYS CB C 32.253 0.1 1 581 56 58 LYS CD C 29.379 0.1 1 582 56 58 LYS CE C 42.515 0.1 1 583 56 58 LYS CG C 25.086 0.1 1 584 56 58 LYS N N 125.307 0.1 1 585 57 59 TRP H H 7.884 0.020 1 586 57 59 TRP HA H 4.637 0.002 1 587 57 59 TRP HB2 H 3.628 0.006 2 588 57 59 TRP HB3 H 3.298 0.001 2 589 57 59 TRP HD1 H 7.734 0.005 1 590 57 59 TRP HE3 H 7.381 0.005 1 591 57 59 TRP HH2 H 6.689 0.010 1 592 57 59 TRP HZ2 H 7.020 0.009 1 593 57 59 TRP HZ3 H 6.629 0.004 1 594 57 59 TRP C C 178.829 0.1 1 595 57 59 TRP CA C 58.779 0.1 1 596 57 59 TRP CB C 27.854 0.1 1 597 57 59 TRP CD1 C 128.680 0.1 1 598 57 59 TRP CE3 C 121.176 0.1 1 599 57 59 TRP CH2 C 124.023 0.1 1 600 57 59 TRP CZ2 C 113.929 0.1 1 601 57 59 TRP CZ3 C 121.176 0.1 1 602 57 59 TRP N N 113.503 0.1 1 603 58 60 ILE H H 6.449 0.003 1 604 58 60 ILE HA H 3.284 0.006 1 605 58 60 ILE HB H 1.770 0.005 1 606 58 60 ILE HD1 H 0.091 0.007 1 607 58 60 ILE HG12 H -0.417 0.004 2 608 58 60 ILE HG13 H 0.111 0.012 2 609 58 60 ILE HG2 H 0.521 0.008 1 610 58 60 ILE C C 177.687 0.1 1 611 58 60 ILE CA C 64.177 0.1 1 612 58 60 ILE CB C 35.710 0.1 1 613 58 60 ILE CD1 C 13.090 0.1 1 614 58 60 ILE CG1 C 26.854 0.1 1 615 58 60 ILE CG2 C 17.131 0.1 1 616 58 60 ILE N N 124.379 0.1 1 617 59 61 GLN H H 7.646 0.005 1 618 59 61 GLN HA H 3.738 0.003 1 619 59 61 GLN HB2 H 2.266 0.006 2 620 59 61 GLN HB3 H 2.208 0.020 2 621 59 61 GLN HE21 H 7.984 0.003 2 622 59 61 GLN HE22 H 7.127 0.002 2 623 59 61 GLN HG2 H 2.380 0.020 2 624 59 61 GLN HG3 H 2.380 0.020 2 625 59 61 GLN C C 178.361 0.1 1 626 59 61 GLN CA C 59.302 0.1 1 627 59 61 GLN CB C 28.357 0.1 1 628 59 61 GLN CG C 34.051 0.1 1 629 59 61 GLN N N 118.966 0.1 1 630 59 61 GLN NE2 N 115.755 0.001 1 631 60 62 GLU H H 8.075 0.005 1 632 60 62 GLU HA H 4.076 0.003 1 633 60 62 GLU HB2 H 2.250 0.012 2 634 60 62 GLU HB3 H 2.101 0.007 2 635 60 62 GLU HG2 H 2.546 0.003 2 636 60 62 GLU HG3 H 2.270 0.009 2 637 60 62 GLU C C 179.019 0.1 1 638 60 62 GLU CA C 59.637 0.1 1 639 60 62 GLU CB C 30.368 0.1 1 640 60 62 GLU CG C 37.019 0.060 1 641 60 62 GLU N N 117.105 0.1 1 642 61 63 TYR H H 7.922 0.008 1 643 61 63 TYR HA H 4.237 0.020 1 644 61 63 TYR HB2 H 3.423 0.005 2 645 61 63 TYR HB3 H 3.312 0.020 2 646 61 63 TYR HD1 H 7.165 0.010 1 647 61 63 TYR HD2 H 7.165 0.010 1 648 61 63 TYR HE1 H 6.819 0.005 1 649 61 63 TYR HE2 H 6.819 0.005 1 650 61 63 TYR C C 178.551 0.1 1 651 61 63 TYR CA C 61.206 0.1 1 652 61 63 TYR CB C 39.669 0.1 1 653 61 63 TYR CD1 C 133.083 0.1 1 654 61 63 TYR CE1 C 118.070 0.1 1 655 61 63 TYR N N 121.402 0.1 1 656 62 64 LEU H H 8.227 0.009 1 657 62 64 LEU HA H 3.957 0.020 1 658 62 64 LEU HB2 H 1.939 0.009 2 659 62 64 LEU HB3 H 1.214 0.004 2 660 62 64 LEU HD1 H 0.753 0.006 2 661 62 64 LEU HD2 H 0.699 0.007 2 662 62 64 LEU HG H 1.925 0.012 1 663 62 64 LEU C C 179.458 0.1 1 664 62 64 LEU CA C 57.880 0.1 1 665 62 64 LEU CB C 42.434 0.1 1 666 62 64 LEU CD1 C 23.192 0.1 1 667 62 64 LEU CD2 C 26.727 0.1 1 668 62 64 LEU CG C 26.955 0.054 1 669 62 64 LEU N N 116.209 0.1 1 670 63 65 GLU H H 8.472 0.010 1 671 63 65 GLU HA H 3.827 0.003 1 672 63 65 GLU HB2 H 2.241 0.007 2 673 63 65 GLU HB3 H 2.075 0.020 2 674 63 65 GLU HG2 H 2.474 0.001 2 675 63 65 GLU HG3 H 2.254 0.008 2 676 63 65 GLU C C 179.166 0.1 1 677 63 65 GLU CA C 60.265 0.1 1 678 63 65 GLU CB C 29.739 0.1 1 679 63 65 GLU CG C 37.207 0.1 1 680 63 65 GLU N N 118.559 0.1 1 681 64 66 LYS H H 7.554 0.006 1 682 64 66 LYS HA H 4.215 0.007 1 683 64 66 LYS HB2 H 1.968 0.004 2 684 64 66 LYS HB3 H 1.968 0.004 2 685 64 66 LYS HD2 H 1.686 0.003 2 686 64 66 LYS HD3 H 1.686 0.003 2 687 64 66 LYS HE2 H 2.994 0.002 2 688 64 66 LYS HE3 H 2.994 0.002 2 689 64 66 LYS HG2 H 1.610 0.003 2 690 64 66 LYS HG3 H 1.610 0.003 2 691 64 66 LYS C C 178.302 0.1 1 692 64 66 LYS CA C 58.481 0.062 1 693 64 66 LYS CB C 32.505 0.1 1 694 64 66 LYS CD C 29.379 0.1 1 695 64 66 LYS CE C 42.579 0.108 1 696 64 66 LYS CG C 25.465 0.1 1 697 64 66 LYS N N 117.056 0.1 1 698 65 67 CYS H H 7.918 0.004 1 699 65 67 CYS HA H 4.532 0.020 1 700 65 67 CYS HB2 H 3.076 0.003 2 701 65 67 CYS HB3 H 3.006 0.007 2 702 65 67 CYS C C 174.775 0.1 1 703 65 67 CYS CA C 56.102 0.1 1 704 65 67 CYS CB C 45.325 0.1 1 705 65 67 CYS N N 115.236 0.1 1 706 66 68 LEU H H 7.558 0.005 1 707 66 68 LEU HA H 4.520 0.020 1 708 66 68 LEU HB2 H 1.725 0.013 2 709 66 68 LEU HB3 H 1.584 0.020 2 710 66 68 LEU HD1 H 0.871 0.005 2 711 66 68 LEU HD2 H 0.864 0.004 2 712 66 68 LEU HG H 1.712 0.010 1 713 66 68 LEU C C 176.765 0.1 1 714 66 68 LEU CA C 55.202 0.1 1 715 66 68 LEU CB C 43.314 0.1 1 716 66 68 LEU CD1 C 26.475 0.1 1 717 66 68 LEU CD2 C 23.823 0.1 1 718 66 68 LEU CG C 26.601 0.1 1 719 66 68 LEU N N 121.130 0.1 1 720 67 69 ASN H H 8.306 0.005 1 721 67 69 ASN HA H 4.639 0.020 1 722 67 69 ASN HB2 H 2.846 0.020 2 723 67 69 ASN HB3 H 2.599 0.020 2 724 67 69 ASN HD21 H 7.595 0.006 2 725 67 69 ASN HD22 H 6.857 0.003 2 726 67 69 ASN C C 174.189 0.1 1 727 67 69 ASN CA C 53.654 0.1 1 728 67 69 ASN CB C 38.978 0.1 1 729 67 69 ASN N N 120.313 0.095 1 730 67 69 ASN ND2 N 112.192 0.1 1 731 68 70 LYS H H 7.913 0.008 1 732 68 70 LYS HA H 4.667 0.020 1 733 68 70 LYS HB2 H 1.830 0.020 2 734 68 70 LYS HB3 H 1.830 0.020 2 735 68 70 LYS HD2 H 1.411 0.020 2 736 68 70 LYS HD3 H 1.411 0.020 2 737 68 70 LYS HG2 H 1.713 0.020 2 738 68 70 LYS HG3 H 1.713 0.020 2 739 68 70 LYS N N 127.077 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)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 8.483 0.020 1 2 201 3 LYS N N 124.855 0.1 1 3 202 4 PRO HA H 4.490 0.020 1 4 202 4 PRO HB2 H 2.329 0.005 2 5 202 4 PRO HB3 H 1.931 0.008 2 6 202 4 PRO HD2 H 3.883 0.004 2 7 202 4 PRO HD3 H 3.668 0.020 2 8 202 4 PRO HG2 H 2.068 0.008 2 9 202 4 PRO HG3 H 2.068 0.008 2 10 202 4 PRO C C 177.102 0.1 1 11 202 4 PRO CA C 63.319 0.1 1 12 202 4 PRO CB C 32.575 0.1 1 13 202 4 PRO CD C 51.111 0.044 1 14 202 4 PRO CG C 27.806 0.101 1 15 203 5 VAL H H 8.259 0.020 1 16 203 5 VAL HA H 4.117 0.020 1 17 203 5 VAL HB H 2.087 0.020 1 18 203 5 VAL HG1 H 0.977 0.020 2 19 203 5 VAL HG2 H 0.977 0.020 2 20 203 5 VAL C C 176.385 0.1 1 21 203 5 VAL CA C 62.629 0.1 1 22 203 5 VAL CB C 33.146 0.1 1 23 203 5 VAL CG1 C 21.102 0.057 1 24 203 5 VAL CG2 C 21.159 0.1 1 25 203 5 VAL N N 120.806 0.1 1 26 204 6 SER H H 8.345 0.020 1 27 204 6 SER HA H 4.479 0.020 1 28 204 6 SER HB2 H 3.864 0.020 2 29 204 6 SER HB3 H 3.864 0.020 2 30 204 6 SER C C 174.687 0.1 1 31 204 6 SER CA C 58.340 0.1 1 32 204 6 SER CB C 64.208 0.1 1 33 204 6 SER N N 119.332 0.1 1 34 205 7 LEU H H 8.334 0.020 1 35 205 7 LEU HA H 4.384 0.020 1 36 205 7 LEU HB2 H 1.637 0.020 2 37 205 7 LEU HB3 H 1.550 0.020 2 38 205 7 LEU HD1 H 0.938 0.020 2 39 205 7 LEU C C 177.424 0.1 1 40 205 7 LEU CA C 55.495 0.1 1 41 205 7 LEU CB C 42.786 0.1 1 42 205 7 LEU CD1 C 25.338 0.1 1 43 205 7 LEU N N 124.942 0.1 1 44 206 8 SER H H 8.198 0.020 1 45 206 8 SER HA H 4.407 0.020 1 46 206 8 SER HB2 H 3.814 0.020 2 47 206 8 SER HB3 H 3.814 0.020 2 48 206 8 SER C C 174.306 0.1 1 49 206 8 SER CA C 58.696 0.1 1 50 206 8 SER CB C 64.136 0.1 1 51 206 8 SER N N 116.070 0.1 1 52 207 9 TYR H H 8.005 0.020 1 53 207 9 TYR HA H 4.547 0.020 1 54 207 9 TYR HB2 H 3.069 0.020 2 55 207 9 TYR HB3 H 2.952 0.020 2 56 207 9 TYR HD1 H 7.124 0.020 1 57 207 9 TYR HD2 H 7.124 0.020 1 58 207 9 TYR HE1 H 6.861 0.002 1 59 207 9 TYR HE2 H 6.861 0.002 1 60 207 9 TYR C C 175.507 0.1 1 61 207 9 TYR CA C 58.236 0.1 1 62 207 9 TYR CB C 39.144 0.1 1 63 207 9 TYR CD1 C 133.342 0.1 1 64 207 9 TYR CE1 C 118.329 0.1 1 65 207 9 TYR N N 122.102 0.1 1 66 208 10 ARG H H 8.142 0.020 1 67 208 10 ARG HA H 4.302 0.010 1 68 208 10 ARG HB2 H 1.810 0.020 2 69 208 10 ARG HB3 H 1.710 0.020 2 70 208 10 ARG HD2 H 3.177 0.003 2 71 208 10 ARG HD3 H 3.177 0.003 2 72 208 10 ARG HG2 H 1.550 0.007 2 73 208 10 ARG HG3 H 1.550 0.007 2 74 208 10 ARG C C 175.946 0.1 1 75 208 10 ARG CA C 56.102 0.1 1 76 208 10 ARG CB C 31.004 0.1 1 77 208 10 ARG CD C 43.900 0.1 1 78 208 10 ARG CG C 26.854 0.1 1 79 208 10 ARG N N 122.105 0.1 1 80 209 11 CYS H H 8.185 0.020 1 81 209 11 CYS HA H 4.952 0.006 1 82 209 11 CYS HB2 H 2.727 0.002 2 83 209 11 CYS HB3 H 3.164 0.009 2 84 209 11 CYS CA C 53.192 0.1 1 85 209 11 CYS CB C 40.250 0.1 1 86 209 11 CYS N N 121.511 0.1 1 87 210 12 PRO HA H 4.315 0.011 1 88 210 12 PRO HB2 H 1.915 0.006 2 89 210 12 PRO HB3 H 2.364 0.005 2 90 210 12 PRO HD2 H 3.891 0.006 2 91 210 12 PRO HD3 H 3.891 0.006 2 92 210 12 PRO HG2 H 2.102 0.007 2 93 210 12 PRO HG3 H 2.102 0.007 2 94 210 12 PRO C C 177.980 0.1 1 95 210 12 PRO CA C 65.345 0.140 1 96 210 12 PRO CB C 32.575 0.1 1 97 210 12 PRO CD C 51.225 0.057 1 98 210 12 PRO CG C 27.841 0.070 1 99 211 13 CYS H H 8.719 0.020 1 100 211 13 CYS N N 115.047 0.1 1 101 212 14 ARG HA H 4.028 0.020 1 102 212 14 ARG HB2 H 1.592 0.001 2 103 212 14 ARG HB3 H 1.528 0.002 2 104 212 14 ARG HD2 H 3.017 0.020 2 105 212 14 ARG HD3 H 3.017 0.020 2 106 212 14 ARG HG2 H 1.298 0.001 2 107 212 14 ARG HG3 H 1.197 0.010 2 108 212 14 ARG C C 175.097 0.1 1 109 212 14 ARG CA C 57.503 0.1 1 110 212 14 ARG CB C 31.289 0.1 1 111 212 14 ARG CD C 43.485 0.1 1 112 212 14 ARG CG C 26.828 0.066 1 113 213 15 PHE H H 7.607 0.003 1 114 213 15 PHE HA H 4.497 0.020 1 115 213 15 PHE HB2 H 3.110 0.020 2 116 213 15 PHE HB3 H 2.818 0.020 2 117 213 15 PHE HD1 H 7.220 0.020 1 118 213 15 PHE HD2 H 7.220 0.020 1 119 213 15 PHE HE1 H 7.350 0.013 1 120 213 15 PHE HE2 H 7.350 0.013 1 121 213 15 PHE C C 174.292 0.1 1 122 213 15 PHE CA C 56.060 0.1 1 123 213 15 PHE CB C 41.122 0.1 1 124 213 15 PHE CD1 C 132.302 0.1 1 125 213 15 PHE CE1 C 131.789 0.1 1 126 213 15 PHE N N 116.487 0.1 1 127 214 16 PHE H H 8.202 0.005 1 128 214 16 PHE HA H 4.793 0.006 1 129 214 16 PHE HB2 H 2.770 0.020 2 130 214 16 PHE HB3 H 2.998 0.020 2 131 214 16 PHE HD1 H 7.010 0.012 1 132 214 16 PHE HD2 H 7.010 0.012 1 133 214 16 PHE HE1 H 7.353 0.020 1 134 214 16 PHE HE2 H 7.353 0.020 1 135 214 16 PHE C C 175.433 0.1 1 136 214 16 PHE CA C 55.516 0.1 1 137 214 16 PHE CB C 41.096 0.1 1 138 214 16 PHE CD1 C 131.789 0.1 1 139 214 16 PHE CE1 C 131.789 0.1 1 140 214 16 PHE N N 119.591 0.1 1 141 215 17 GLU H H 8.749 0.007 1 142 215 17 GLU HA H 4.579 0.020 1 143 215 17 GLU HB2 H 2.016 0.003 2 144 215 17 GLU HB3 H 2.154 0.009 2 145 215 17 GLU HG2 H 2.385 0.006 2 146 215 17 GLU HG3 H 2.385 0.006 2 147 215 17 GLU C C 176.809 0.1 1 148 215 17 GLU CA C 56.395 0.1 1 149 215 17 GLU CB C 30.932 0.1 1 150 215 17 GLU CG C 36.576 0.1 1 151 215 17 GLU N N 122.719 0.1 1 152 216 18 SER H H 8.764 0.005 1 153 216 18 SER HA H 4.697 0.020 1 154 216 18 SER HB2 H 3.858 0.020 2 155 216 18 SER HB3 H 3.772 0.020 2 156 216 18 SER CA C 59.637 0.1 1 157 216 18 SER CB C 64.708 0.1 1 158 216 18 SER N N 118.765 0.1 1 159 217 19 HIS H H 8.617 0.020 1 160 217 19 HIS HA H 4.770 0.020 1 161 217 19 HIS HB2 H 3.222 0.020 2 162 217 19 HIS HB3 H 3.222 0.020 2 163 217 19 HIS HD2 H 7.119 0.020 1 164 217 19 HIS HE1 H 7.963 0.020 1 165 217 19 HIS C C 174.658 0.1 1 166 217 19 HIS CA C 56.750 0.1 1 167 217 19 HIS CB C 29.718 0.1 1 168 217 19 HIS CD2 C 120.141 0.1 1 169 217 19 HIS CE1 C 138.518 0.1 1 170 217 19 HIS N N 119.651 0.1 1 171 218 20 VAL H H 7.360 0.005 1 172 218 20 VAL HA H 4.100 0.001 1 173 218 20 VAL HB H 1.957 0.008 1 174 218 20 VAL HG1 H 0.877 0.006 2 175 218 20 VAL HG2 H 0.877 0.006 2 176 218 20 VAL C C 174.424 0.1 1 177 218 20 VAL CA C 62.252 0.1 1 178 218 20 VAL CB C 34.146 0.1 1 179 218 20 VAL CG1 C 22.130 0.1 1 180 218 20 VAL CG2 C 21.450 0.1 1 181 218 20 VAL N N 121.352 0.1 1 182 219 21 ALA H H 8.570 0.006 1 183 219 21 ALA HA H 4.345 0.020 1 184 219 21 ALA HB H 1.342 0.006 1 185 219 21 ALA C C 177.570 0.1 1 186 219 21 ALA CA C 50.997 0.1 1 187 219 21 ALA CB C 19.579 0.1 1 188 219 21 ALA N N 131.401 0.1 1 189 220 22 ARG H H 7.838 0.006 1 190 220 22 ARG HA H 2.545 0.005 1 191 220 22 ARG HB2 H 0.492 0.020 2 192 220 22 ARG HB3 H 1.035 0.020 2 193 220 22 ARG HD2 H 2.866 0.001 2 194 220 22 ARG HD3 H 2.866 0.001 2 195 220 22 ARG HG2 H 1.176 0.020 2 196 220 22 ARG HG3 H 0.867 0.004 2 197 220 22 ARG C C 178.258 0.1 1 198 220 22 ARG CA C 59.407 0.1 1 199 220 22 ARG CB C 29.433 0.1 1 200 220 22 ARG CD C 43.773 0.1 1 201 220 22 ARG CG C 26.561 0.092 1 202 220 22 ARG N N 124.465 0.1 1 203 221 23 ALA H H 8.203 0.005 1 204 221 23 ALA HA H 4.083 0.020 1 205 221 23 ALA HB H 1.302 0.020 1 206 221 23 ALA C C 177.995 0.1 1 207 221 23 ALA CA C 54.000 0.1 1 208 221 23 ALA CB C 18.722 0.1 1 209 221 23 ALA N N 117.242 0.1 1 210 222 24 ASN H H 7.739 0.007 1 211 222 24 ASN HA H 4.988 0.008 1 212 222 24 ASN HB2 H 3.100 0.020 2 213 222 24 ASN HB3 H 2.686 0.003 2 214 222 24 ASN HD21 H 7.703 0.020 2 215 222 24 ASN HD22 H 7.133 0.001 2 216 222 24 ASN C C 174.848 0.1 1 217 222 24 ASN CA C 52.509 0.009 1 218 222 24 ASN CB C 40.358 0.1 1 219 222 24 ASN N N 112.861 0.1 1 220 222 24 ASN ND2 N 112.192 0.1 1 221 223 25 VAL H H 7.529 0.013 1 222 223 25 VAL HA H 4.272 0.003 1 223 223 25 VAL HB H 2.179 0.020 1 224 223 25 VAL HG1 H 0.879 0.020 2 225 223 25 VAL HG2 H 0.879 0.020 2 226 223 25 VAL C C 175.755 0.1 1 227 223 25 VAL CA C 62.859 0.1 1 228 223 25 VAL CB C 33.432 0.1 1 229 223 25 VAL CG1 C 22.794 0.045 1 230 223 25 VAL CG2 C 22.687 0.1 1 231 223 25 VAL N N 119.883 0.1 1 232 224 26 LYS H H 9.527 0.007 1 233 224 26 LYS HA H 4.298 0.020 1 234 224 26 LYS HB2 H 1.267 0.001 2 235 224 26 LYS HB3 H 1.619 0.009 2 236 224 26 LYS HD2 H 1.631 0.005 2 237 224 26 LYS HD3 H 1.631 0.005 2 238 224 26 LYS HE2 H 3.045 0.001 2 239 224 26 LYS HE3 H 3.045 0.001 2 240 224 26 LYS HG2 H 1.328 0.002 2 241 224 26 LYS HG3 H 1.424 0.020 2 242 224 26 LYS C C 176.634 0.1 1 243 224 26 LYS CA C 58.989 0.1 1 244 224 26 LYS CB C 34.390 0.1 1 245 224 26 LYS CD C 30.263 0.1 1 246 224 26 LYS CE C 42.132 0.1 1 247 224 26 LYS CG C 25.843 0.1 1 248 224 26 LYS N N 128.312 0.1 1 249 225 27 HIS H H 7.214 0.005 1 250 225 27 HIS HA H 4.951 0.003 1 251 225 27 HIS HB2 H 3.655 0.003 2 252 225 27 HIS HB3 H 3.056 0.010 2 253 225 27 HIS HD2 H 6.538 0.005 1 254 225 27 HIS HE1 H 7.874 0.020 1 255 225 27 HIS C C 172.740 0.1 1 256 225 27 HIS CA C 55.328 0.1 1 257 225 27 HIS CB C 32.882 0.1 1 258 225 27 HIS CD2 C 120.141 0.1 1 259 225 27 HIS CE1 C 138.518 0.1 1 260 225 27 HIS N N 109.505 0.1 1 261 226 28 LEU H H 8.068 0.007 1 262 226 28 LEU HA H 5.182 0.020 1 263 226 28 LEU HB2 H 1.702 0.020 2 264 226 28 LEU HB3 H 1.245 0.020 2 265 226 28 LEU HD1 H 0.745 0.008 2 266 226 28 LEU HD2 H 0.531 0.005 2 267 226 28 LEU HG H 1.429 0.020 1 268 226 28 LEU C C 175.346 0.1 1 269 226 28 LEU CA C 53.466 0.1 1 270 226 28 LEU CB C 45.200 0.1 1 271 226 28 LEU CD1 C 23.949 0.1 1 272 226 28 LEU CD2 C 26.349 0.1 1 273 226 28 LEU CG C 26.601 0.1 1 274 226 28 LEU N N 116.963 0.1 1 275 227 29 LYS H H 9.549 0.007 1 276 227 29 LYS HA H 5.374 0.020 1 277 227 29 LYS HB2 H 1.561 0.001 2 278 227 29 LYS HB3 H 1.561 0.001 2 279 227 29 LYS HD2 H 1.098 0.020 2 280 227 29 LYS HD3 H 0.917 0.020 2 281 227 29 LYS HE2 H 2.446 0.020 2 282 227 29 LYS HE3 H 2.243 0.001 2 283 227 29 LYS HG2 H 1.257 0.020 2 284 227 29 LYS HG3 H 1.040 0.020 2 285 227 29 LYS C C 174.716 0.1 1 286 227 29 LYS CA C 55.118 0.1 1 287 227 29 LYS CB C 35.144 0.1 1 288 227 29 LYS CD C 29.884 0.1 1 289 227 29 LYS CE C 41.501 0.1 1 290 227 29 LYS CG C 25.710 0.052 1 291 227 29 LYS N N 123.299 0.1 1 292 228 30 ILE H H 9.138 0.006 1 293 228 30 ILE HA H 4.910 0.004 1 294 228 30 ILE HB H 1.861 0.012 1 295 228 30 ILE HD1 H 0.755 0.020 1 296 228 30 ILE HG12 H 1.505 0.005 2 297 228 30 ILE HG13 H 1.149 0.003 2 298 228 30 ILE HG2 H 0.959 0.020 1 299 228 30 ILE C C 176.970 0.1 1 300 228 30 ILE CA C 60.390 0.1 1 301 228 30 ILE CB C 39.603 0.1 1 302 228 30 ILE CD1 C 14.101 0.1 1 303 228 30 ILE CG1 C 27.631 0.1 1 304 228 30 ILE CG2 C 18.571 0.1 1 305 228 30 ILE N N 123.823 0.1 1 306 229 31 LEU H H 8.866 0.005 1 307 229 31 LEU HA H 4.593 0.003 1 308 229 31 LEU HB2 H 1.711 0.001 2 309 229 31 LEU HB3 H 1.876 0.020 2 310 229 31 LEU HD1 H 0.912 0.005 2 311 229 31 LEU HD2 H 0.830 0.020 2 312 229 31 LEU C C 175.975 0.1 1 313 229 31 LEU CA C 55.474 0.1 1 314 229 31 LEU CB C 42.749 0.1 1 315 229 31 LEU CD1 C 25.591 0.1 1 316 229 31 LEU CD2 C 23.101 0.1 1 317 229 31 LEU N N 128.835 0.1 1 318 230 32 ASN H H 8.211 0.020 1 319 230 32 ASN HA H 4.998 0.020 1 320 230 32 ASN HB2 H 2.389 0.020 2 321 230 32 ASN HB3 H 2.903 0.020 2 322 230 32 ASN HD21 H 7.629 0.004 2 323 230 32 ASN HD22 H 6.295 0.003 2 324 230 32 ASN C C 174.658 0.1 1 325 230 32 ASN CA C 52.524 0.1 1 326 230 32 ASN CB C 38.978 0.1 1 327 230 32 ASN N N 120.696 0.1 1 328 230 32 ASN ND2 N 111.827 0.016 1 329 231 33 THR H H 7.925 0.020 1 330 231 33 THR HA H 4.784 0.003 1 331 231 33 THR HB H 4.159 0.004 1 332 231 33 THR HG2 H 1.210 0.004 1 333 231 33 THR CA C 58.046 0.1 1 334 231 33 THR CB C 70.341 0.1 1 335 231 33 THR CG2 C 22.130 0.1 1 336 231 33 THR N N 116.303 0.1 1 337 232 34 PRO HA H 4.300 0.002 1 338 232 34 PRO HB2 H 2.346 0.020 2 339 232 34 PRO HB3 H 1.876 0.019 2 340 232 34 PRO HD2 H 3.758 0.003 2 341 232 34 PRO HD3 H 3.758 0.003 2 342 232 34 PRO HG2 H 2.085 0.001 2 343 232 34 PRO HG3 H 1.965 0.020 2 344 232 34 PRO C C 176.765 0.1 1 345 232 34 PRO CA C 65.164 0.1 1 346 232 34 PRO CB C 32.484 0.1 1 347 232 34 PRO CD C 51.251 0.1 1 348 232 34 PRO CG C 27.631 0.1 1 349 233 35 ASN H H 8.294 0.003 1 350 233 35 ASN C C 174.541 0.1 1 351 233 35 ASN N N 120.212 0.082 1 352 234 36 CYS H H 7.561 0.008 1 353 234 36 CYS HA H 4.884 0.020 1 354 234 36 CYS HB2 H 3.141 0.002 2 355 234 36 CYS HB3 H 2.970 0.005 2 356 234 36 CYS C C 173.838 0.1 1 357 234 36 CYS CA C 55.139 0.1 1 358 234 36 CYS CB C 45.200 0.1 1 359 234 36 CYS N N 116.986 0.040 1 360 235 37 ALA H H 8.520 0.020 1 361 235 37 ALA HA H 4.233 0.020 1 362 235 37 ALA HB H 1.440 0.020 1 363 235 37 ALA C C 176.326 0.1 1 364 235 37 ALA CA C 53.152 0.1 1 365 235 37 ALA CB C 18.930 0.1 1 366 235 37 ALA N N 125.167 0.1 1 367 236 38 CYS H H 8.343 0.020 1 368 236 38 CYS HA H 4.213 0.002 1 369 236 38 CYS HB2 H 2.652 0.012 2 370 236 38 CYS HB3 H 3.480 0.020 2 371 236 38 CYS C C 173.589 0.1 1 372 236 38 CYS CA C 58.487 0.062 1 373 236 38 CYS CB C 45.702 0.1 1 374 236 38 CYS N N 118.786 0.1 1 375 237 39 GLN H H 8.988 0.005 1 376 237 39 GLN HA H 4.573 0.020 1 377 237 39 GLN HB2 H 2.314 0.004 2 378 237 39 GLN HB3 H 1.827 0.020 2 379 237 39 GLN HE21 H 7.264 0.003 2 380 237 39 GLN HE22 H 6.894 0.002 2 381 237 39 GLN HG2 H 2.589 0.009 2 382 237 39 GLN HG3 H 2.306 0.007 2 383 237 39 GLN C C 173.545 0.1 1 384 237 39 GLN CA C 54.491 0.1 1 385 237 39 GLN CB C 31.876 0.1 1 386 237 39 GLN CG C 34.426 0.1 1 387 237 39 GLN N N 128.825 0.1 1 388 237 39 GLN NE2 N 113.029 0.001 1 389 238 40 ILE H H 8.967 0.020 1 390 238 40 ILE HA H 5.095 0.004 1 391 238 40 ILE HB H 1.770 0.007 1 392 238 40 ILE HD1 H 0.715 0.003 1 393 238 40 ILE HG12 H 0.973 0.003 2 394 238 40 ILE HG13 H 0.973 0.003 2 395 238 40 ILE HG2 H 0.723 0.008 1 396 238 40 ILE C C 174.336 0.1 1 397 238 40 ILE CA C 60.620 0.1 1 398 238 40 ILE CB C 40.235 0.1 1 399 238 40 ILE CD1 C 14.101 0.1 1 400 238 40 ILE CG1 C 28.243 0.1 1 401 238 40 ILE CG2 C 19.278 0.1 1 402 238 40 ILE N N 124.006 0.1 1 403 239 41 VAL H H 9.130 0.009 1 404 239 41 VAL HA H 4.926 0.008 1 405 239 41 VAL HB H 1.795 0.002 1 406 239 41 VAL HG1 H 0.905 0.003 2 407 239 41 VAL HG2 H 0.842 0.007 2 408 239 41 VAL C C 175.492 0.1 1 409 239 41 VAL CA C 59.993 0.1 1 410 239 41 VAL CB C 35.270 0.1 1 411 239 41 VAL CG1 C 21.483 0.1 1 412 239 41 VAL CG2 C 22.454 0.1 1 413 239 41 VAL N N 125.973 0.1 1 414 240 42 ALA H H 9.558 0.005 1 415 240 42 ALA HA H 5.123 0.008 1 416 240 42 ALA HB H 1.319 0.006 1 417 240 42 ALA C C 175.931 0.1 1 418 240 42 ALA CA C 50.558 0.1 1 419 240 42 ALA CB C 22.072 0.1 1 420 240 42 ALA N N 128.264 0.1 1 421 241 43 ARG H H 7.707 0.008 1 422 241 43 ARG HA H 4.966 0.004 1 423 241 43 ARG HB2 H 1.434 0.020 2 424 241 43 ARG HB3 H 0.944 0.007 2 425 241 43 ARG HD2 H 3.081 0.003 2 426 241 43 ARG HD3 H 3.081 0.003 2 427 241 43 ARG HG2 H 1.506 0.008 2 428 241 43 ARG HG3 H 1.379 0.007 2 429 241 43 ARG C C 175.477 0.1 1 430 241 43 ARG CA C 54.000 0.1 1 431 241 43 ARG CB C 31.122 0.1 1 432 241 43 ARG CD C 42.400 0.043 1 433 241 43 ARG CG C 27.307 0.1 1 434 241 43 ARG N N 121.647 0.1 1 435 242 44 LEU H H 9.183 0.007 1 436 242 44 LEU HA H 5.009 0.007 1 437 242 44 LEU HB2 H 2.180 0.002 2 438 242 44 LEU HB3 H 1.771 0.008 2 439 242 44 LEU HD1 H 1.005 0.007 2 440 242 44 LEU HD2 H 0.775 0.001 2 441 242 44 LEU HG H 1.787 0.006 1 442 242 44 LEU C C 177.848 0.1 1 443 242 44 LEU CA C 54.596 0.1 1 444 242 44 LEU CB C 41.806 0.1 1 445 242 44 LEU CD1 C 25.843 0.1 1 446 242 44 LEU CD2 C 23.192 0.1 1 447 242 44 LEU CG C 27.716 0.042 1 448 242 44 LEU N N 128.821 0.1 1 449 243 45 LYS H H 8.449 0.016 1 450 243 45 LYS N N 119.659 0.1 1 451 246 48 ASN HA H 4.716 0.020 1 452 246 48 ASN HB2 H 3.138 0.020 2 453 246 48 ASN HB3 H 2.742 0.020 2 454 246 48 ASN HD21 H 7.628 0.002 2 455 246 48 ASN HD22 H 6.966 0.001 2 456 246 48 ASN C C 175.155 0.1 1 457 246 48 ASN CA C 54.616 0.1 1 458 246 48 ASN CB C 39.292 0.1 1 459 246 48 ASN ND2 N 113.245 0.1 1 460 247 49 ARG H H 7.926 0.005 1 461 247 49 ARG HA H 4.274 0.020 1 462 247 49 ARG HB2 H 1.767 0.001 2 463 247 49 ARG HB3 H 1.767 0.001 2 464 247 49 ARG HD2 H 3.238 0.020 2 465 247 49 ARG HD3 H 3.173 0.001 2 466 247 49 ARG HG2 H 1.650 0.001 2 467 247 49 ARG HG3 H 1.573 0.020 2 468 247 49 ARG C C 175.433 0.1 1 469 247 49 ARG CA C 57.252 0.1 1 470 247 49 ARG CB C 32.128 0.1 1 471 247 49 ARG CD C 43.900 0.1 1 472 247 49 ARG CG C 28.278 0.1 1 473 247 49 ARG N N 120.086 0.1 1 474 248 50 GLN H H 8.542 0.010 1 475 248 50 GLN HA H 5.478 0.003 1 476 248 50 GLN HB2 H 1.876 0.001 2 477 248 50 GLN HB3 H 1.876 0.001 2 478 248 50 GLN HG2 H 2.356 0.002 2 479 248 50 GLN HG3 H 1.973 0.020 2 480 248 50 GLN C C 175.697 0.1 1 481 248 50 GLN CA C 55.077 0.1 1 482 248 50 GLN CB C 31.751 0.1 1 483 248 50 GLN CG C 35.692 0.1 1 484 248 50 GLN N N 120.774 0.1 1 485 249 51 VAL H H 8.710 0.009 1 486 249 51 VAL HA H 4.781 0.001 1 487 249 51 VAL HB H 2.177 0.020 1 488 249 51 VAL HG1 H 0.940 0.009 2 489 249 51 VAL HG2 H 0.915 0.002 2 490 249 51 VAL C C 175.185 0.1 1 491 249 51 VAL CA C 59.344 0.1 1 492 249 51 VAL CB C 36.024 0.1 1 493 249 51 VAL CG1 C 21.803 0.1 1 494 249 51 VAL CG2 C 19.783 0.1 1 495 249 51 VAL N N 117.392 0.1 1 496 250 52 CYS H H 9.184 0.012 1 497 250 52 CYS HA H 5.313 0.007 1 498 250 52 CYS HB2 H 3.631 0.003 2 499 250 52 CYS HB3 H 2.996 0.002 2 500 250 52 CYS C C 174.380 0.1 1 501 250 52 CYS CA C 57.984 0.1 1 502 250 52 CYS CB C 42.661 0.115 1 503 250 52 CYS N N 124.238 0.1 1 504 251 53 ILE H H 8.434 0.006 1 505 251 53 ILE HA H 4.930 0.014 1 506 251 53 ILE HB H 1.540 0.006 1 507 251 53 ILE HD1 H 0.743 0.003 1 508 251 53 ILE HG12 H 1.334 0.003 2 509 251 53 ILE HG13 H 1.166 0.007 2 510 251 53 ILE HG2 H 0.740 0.008 1 511 251 53 ILE C C 172.931 0.1 1 512 251 53 ILE CA C 58.675 0.1 1 513 251 53 ILE CB C 42.309 0.1 1 514 251 53 ILE CD1 C 14.858 0.1 1 515 251 53 ILE CG1 C 27.733 0.021 1 516 251 53 ILE CG2 C 18.141 0.1 1 517 251 53 ILE N N 122.034 0.1 1 518 252 54 ASP H H 7.702 0.006 1 519 252 54 ASP HA H 3.426 0.020 1 520 252 54 ASP HB2 H 2.662 0.020 2 521 252 54 ASP HB3 H 2.203 0.020 2 522 252 54 ASP CA C 51.251 0.1 1 523 252 54 ASP CB C 42.515 0.1 1 524 252 54 ASP N N 125.815 0.1 1 525 253 55 PRO HA H 3.986 0.002 1 526 253 55 PRO HB2 H 2.172 0.002 2 527 253 55 PRO HB3 H 1.889 0.003 2 528 253 55 PRO HD2 H 3.426 0.020 2 529 253 55 PRO HD3 H 3.426 0.020 2 530 253 55 PRO HG2 H 1.895 0.020 2 531 253 55 PRO HG3 H 1.794 0.005 2 532 253 55 PRO C C 176.034 0.1 1 533 253 55 PRO CA C 63.947 0.1 1 534 253 55 PRO CB C 33.000 0.1 1 535 253 55 PRO CD C 51.251 0.1 1 536 253 55 PRO CG C 27.643 0.033 1 537 254 56 LYS H H 7.889 0.008 1 538 254 56 LYS HA H 3.993 0.001 1 539 254 56 LYS HB2 H 1.760 0.001 2 540 254 56 LYS HB3 H 1.760 0.001 2 541 254 56 LYS HD2 H 1.682 0.020 2 542 254 56 LYS HD3 H 1.682 0.020 2 543 254 56 LYS HE2 H 3.019 0.020 2 544 254 56 LYS HE3 H 3.019 0.020 2 545 254 56 LYS HG2 H 1.408 0.002 2 546 254 56 LYS HG3 H 1.333 0.020 2 547 254 56 LYS C C 177.922 0.1 1 548 254 56 LYS CA C 56.729 0.1 1 549 254 56 LYS CB C 31.751 0.1 1 550 254 56 LYS CD C 29.000 0.1 1 551 254 56 LYS CE C 41.753 0.1 1 552 254 56 LYS CG C 25.212 0.1 1 553 254 56 LYS N N 112.456 0.1 1 554 255 57 LEU H H 7.157 0.008 1 555 255 57 LEU HA H 4.040 0.020 1 556 255 57 LEU HB2 H 1.246 0.002 2 557 255 57 LEU HB3 H 1.064 0.004 2 558 255 57 LEU HD1 H 1.068 0.004 2 559 255 57 LEU HD2 H 1.060 0.003 2 560 255 57 LEU HG H 1.907 0.008 1 561 255 57 LEU C C 179.268 0.1 1 562 255 57 LEU CA C 55.997 0.1 1 563 255 57 LEU CB C 42.309 0.1 1 564 255 57 LEU CD1 C 25.717 0.1 1 565 255 57 LEU CD2 C 23.318 0.1 1 566 255 57 LEU CG C 26.878 0.050 1 567 255 57 LEU N N 120.452 0.1 1 568 256 58 LYS H H 8.731 0.004 1 569 256 58 LYS HA H 3.913 0.005 1 570 256 58 LYS HB2 H 2.018 0.020 2 571 256 58 LYS HB3 H 2.018 0.020 2 572 256 58 LYS HD2 H 1.801 0.003 2 573 256 58 LYS HD3 H 1.801 0.003 2 574 256 58 LYS HE2 H 3.080 0.010 2 575 256 58 LYS HE3 H 3.080 0.010 2 576 256 58 LYS HG2 H 1.578 0.006 2 577 256 58 LYS HG3 H 1.578 0.006 2 578 256 58 LYS C C 178.917 0.1 1 579 256 58 LYS CA C 60.202 0.1 1 580 256 58 LYS CB C 32.253 0.1 1 581 256 58 LYS CD C 29.379 0.1 1 582 256 58 LYS CE C 42.515 0.1 1 583 256 58 LYS CG C 25.086 0.1 1 584 256 58 LYS N N 125.307 0.1 1 585 257 59 TRP H H 7.884 0.020 1 586 257 59 TRP HA H 4.637 0.002 1 587 257 59 TRP HB2 H 3.628 0.006 2 588 257 59 TRP HB3 H 3.298 0.001 2 589 257 59 TRP HD1 H 7.734 0.005 1 590 257 59 TRP HE3 H 7.381 0.005 1 591 257 59 TRP HH2 H 6.689 0.010 1 592 257 59 TRP HZ2 H 7.020 0.009 1 593 257 59 TRP HZ3 H 6.629 0.004 1 594 257 59 TRP C C 178.829 0.1 1 595 257 59 TRP CA C 58.779 0.1 1 596 257 59 TRP CB C 27.854 0.1 1 597 257 59 TRP CD1 C 128.680 0.1 1 598 257 59 TRP CE3 C 121.176 0.1 1 599 257 59 TRP CH2 C 124.023 0.1 1 600 257 59 TRP CZ2 C 113.929 0.1 1 601 257 59 TRP CZ3 C 121.176 0.1 1 602 257 59 TRP N N 113.503 0.1 1 603 258 60 ILE H H 6.449 0.003 1 604 258 60 ILE HA H 3.284 0.006 1 605 258 60 ILE HB H 1.770 0.005 1 606 258 60 ILE HD1 H 0.091 0.007 1 607 258 60 ILE HG12 H -0.417 0.004 2 608 258 60 ILE HG13 H 0.112 0.014 2 609 258 60 ILE HG2 H 0.521 0.008 1 610 258 60 ILE C C 177.687 0.1 1 611 258 60 ILE CA C 64.177 0.1 1 612 258 60 ILE CB C 35.710 0.1 1 613 258 60 ILE CD1 C 13.090 0.1 1 614 258 60 ILE CG1 C 26.854 0.1 1 615 258 60 ILE CG2 C 17.131 0.1 1 616 258 60 ILE N N 124.379 0.1 1 617 259 61 GLN H H 7.650 0.014 1 618 259 61 GLN HA H 3.747 0.020 1 619 259 61 GLN HB2 H 2.251 0.020 2 620 259 61 GLN HB3 H 2.208 0.020 2 621 259 61 GLN HE21 H 7.984 0.003 2 622 259 61 GLN HE22 H 7.144 0.020 2 623 259 61 GLN HG2 H 2.393 0.020 2 624 259 61 GLN HG3 H 2.393 0.020 2 625 259 61 GLN C C 178.361 0.1 1 626 259 61 GLN CA C 59.302 0.1 1 627 259 61 GLN CB C 28.357 0.1 1 628 259 61 GLN CG C 34.051 0.1 1 629 259 61 GLN N N 118.966 0.1 1 630 259 61 GLN NE2 N 115.755 0.001 1 631 260 62 GLU H H 8.075 0.005 1 632 260 62 GLU HA H 4.076 0.003 1 633 260 62 GLU HB2 H 2.250 0.012 2 634 260 62 GLU HB3 H 2.101 0.007 2 635 260 62 GLU HG2 H 2.546 0.003 2 636 260 62 GLU HG3 H 2.270 0.009 2 637 260 62 GLU C C 179.019 0.1 1 638 260 62 GLU CA C 59.637 0.1 1 639 260 62 GLU CB C 30.368 0.1 1 640 260 62 GLU CG C 37.019 0.060 1 641 260 62 GLU N N 117.105 0.1 1 642 261 63 TYR H H 7.922 0.008 1 643 261 63 TYR HA H 4.237 0.020 1 644 261 63 TYR HB2 H 3.419 0.020 2 645 261 63 TYR HB3 H 3.309 0.003 2 646 261 63 TYR HD1 H 7.166 0.020 1 647 261 63 TYR HD2 H 7.166 0.020 1 648 261 63 TYR HE1 H 6.823 0.001 1 649 261 63 TYR HE2 H 6.823 0.001 1 650 261 63 TYR C C 178.551 0.1 1 651 261 63 TYR CA C 61.206 0.1 1 652 261 63 TYR CB C 39.669 0.1 1 653 261 63 TYR CD1 C 133.083 0.1 1 654 261 63 TYR CE1 C 118.070 0.1 1 655 261 63 TYR N N 121.402 0.1 1 656 262 64 LEU H H 8.231 0.016 1 657 262 64 LEU HA H 3.967 0.020 1 658 262 64 LEU HB2 H 1.939 0.009 2 659 262 64 LEU HB3 H 1.214 0.004 2 660 262 64 LEU HD1 H 0.755 0.020 2 661 262 64 LEU HD2 H 0.696 0.020 2 662 262 64 LEU HG H 1.942 0.020 1 663 262 64 LEU C C 179.458 0.1 1 664 262 64 LEU CA C 57.880 0.1 1 665 262 64 LEU CB C 42.434 0.1 1 666 262 64 LEU CD1 C 23.192 0.1 1 667 262 64 LEU CD2 C 26.727 0.1 1 668 262 64 LEU CG C 26.955 0.054 1 669 262 64 LEU N N 116.209 0.1 1 670 263 65 GLU H H 8.467 0.020 1 671 263 65 GLU HA H 3.827 0.003 1 672 263 65 GLU HB2 H 2.241 0.007 2 673 263 65 GLU HB3 H 2.075 0.020 2 674 263 65 GLU HG2 H 2.473 0.020 2 675 263 65 GLU HG3 H 2.254 0.008 2 676 263 65 GLU C C 179.166 0.1 1 677 263 65 GLU CA C 60.265 0.1 1 678 263 65 GLU CB C 29.739 0.1 1 679 263 65 GLU CG C 37.207 0.1 1 680 263 65 GLU N N 118.559 0.1 1 681 264 66 LYS H H 7.554 0.006 1 682 264 66 LYS HA H 4.215 0.007 1 683 264 66 LYS HB2 H 1.968 0.004 2 684 264 66 LYS HB3 H 1.968 0.004 2 685 264 66 LYS HD2 H 1.686 0.003 2 686 264 66 LYS HD3 H 1.686 0.003 2 687 264 66 LYS HE2 H 2.994 0.002 2 688 264 66 LYS HE3 H 2.994 0.002 2 689 264 66 LYS HG2 H 1.610 0.003 2 690 264 66 LYS HG3 H 1.610 0.003 2 691 264 66 LYS C C 178.302 0.1 1 692 264 66 LYS CA C 58.481 0.062 1 693 264 66 LYS CB C 32.505 0.1 1 694 264 66 LYS CD C 29.379 0.1 1 695 264 66 LYS CE C 42.579 0.108 1 696 264 66 LYS CG C 25.465 0.1 1 697 264 66 LYS N N 117.056 0.1 1 698 265 67 CYS H H 7.925 0.009 1 699 265 67 CYS HA H 4.529 0.006 1 700 265 67 CYS HB2 H 3.084 0.004 2 701 265 67 CYS HB3 H 3.015 0.010 2 702 265 67 CYS C C 174.775 0.1 1 703 265 67 CYS CA C 56.102 0.1 1 704 265 67 CYS CB C 45.325 0.1 1 705 265 67 CYS N N 115.236 0.1 1 706 266 68 LEU H H 7.541 0.020 1 707 266 68 LEU HA H 4.520 0.020 1 708 266 68 LEU HB2 H 1.725 0.013 2 709 266 68 LEU HB3 H 1.584 0.020 2 710 266 68 LEU HD1 H 0.873 0.020 2 711 266 68 LEU HD2 H 0.868 0.003 2 712 266 68 LEU HG H 1.700 0.020 1 713 266 68 LEU C C 176.765 0.1 1 714 266 68 LEU CA C 55.202 0.1 1 715 266 68 LEU CB C 43.314 0.1 1 716 266 68 LEU CD1 C 26.475 0.1 1 717 266 68 LEU CD2 C 23.823 0.1 1 718 266 68 LEU CG C 26.601 0.1 1 719 266 68 LEU N N 121.130 0.1 1 720 267 69 ASN H H 8.306 0.005 1 721 267 69 ASN HA H 4.639 0.020 1 722 267 69 ASN HB2 H 2.846 0.020 2 723 267 69 ASN HB3 H 2.604 0.020 2 724 267 69 ASN HD21 H 7.595 0.006 2 725 267 69 ASN HD22 H 6.857 0.003 2 726 267 69 ASN C C 174.189 0.1 1 727 267 69 ASN CA C 53.654 0.1 1 728 267 69 ASN CB C 38.978 0.1 1 729 267 69 ASN N N 120.313 0.095 1 730 267 69 ASN ND2 N 112.192 0.1 1 731 268 70 LYS H H 7.913 0.008 1 732 268 70 LYS HA H 4.667 0.020 1 733 268 70 LYS HB2 H 1.830 0.020 2 734 268 70 LYS HD2 H 1.411 0.020 2 735 268 70 LYS HG2 H 1.713 0.020 2 736 268 70 LYS N N 127.077 0.1 1 stop_ save_