data_16142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of SDF-1/CXCL12 ; _BMRB_accession_number 16142 _BMRB_flat_file_name bmr16142.str _Entry_type original _Submission_date 2009-01-28 _Accession_date 2009-01-28 _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 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "13C chemical shifts" 307 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16143 'Structure of SDF-1/CXCL12' 16145 'Structure of SDF-1/CXCL12' stop_ _Original_release_date 2009-06-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Monomeric structure of the cardioprotective chemokine SDF-1/CXCL12' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19551879 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Veldkamp C. T. . 2 Ziarek J. J. . 3 Su J. . . 4 Basnet H. . . 5 Lennertz R. . . 6 Weiner J. J. . 7 Peterson F. C. . 8 Baker J. E. . 9 Volkman B. F. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 18 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1359 _Page_last 1369 _Year 2009 _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 $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 8166.771 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GMKPVSLSYRCPCRFFESHV ARANVKHLKILNTPNCALQI VARLKNNNRQVCIDPKLKWI QEYLEKALNK ; 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 LEU 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 ALA 68 LEU 69 ASN 70 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 97.14 97.14 4.92e-41 BMRB 15635 CXCL12/SDF1-alpha 100.00 70 97.14 97.14 4.92e-41 BMRB 15636 CXCL12/SDF1-alpha 100.00 70 97.14 97.14 4.92e-41 BMRB 15637 CXCL12/SDF1-alpha 100.00 70 97.14 97.14 4.92e-41 BMRB 16143 CXCL12/SDF1-alpha 100.00 70 100.00 100.00 7.22e-43 BMRB 16145 CXCL12/SDF1-alpha 100.00 70 98.57 98.57 7.83e-42 BMRB 16519 SDF1a_H25R 97.14 68 98.53 98.53 1.11e-39 PDB 1A15 Sdf-1alpha 95.71 67 98.51 98.51 2.78e-39 PDB 1QG7 "Stroma Cell-derived Factor-1alpha (sdf-1alpha)" 95.71 67 100.00 100.00 3.55e-40 PDB 1SDF "Solution Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), Nmr, Minimized Average Structure" 95.71 67 100.00 100.00 3.55e-40 PDB 1VMC "Stroma Cell-Derived Factor-1alpha (Sdf-1alpha)" 100.00 71 97.14 97.14 7.15e-41 PDB 2J7Z "Crystal Structure Of Recombinant Human Stromal Cell-Derived Factor-1alpha" 97.14 68 100.00 100.00 1.01e-40 PDB 2K01 "Structure Of A Locked Sdf1 Dimer" 100.00 70 97.14 97.14 4.92e-41 PDB 2K03 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing A Sulfotyrosine At Postition 21" 100.00 70 97.14 97.14 4.92e-41 PDB 2K04 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing No Sulfotyrosines" 100.00 70 97.14 97.14 4.92e-41 PDB 2K05 "Structure Of Sdf1 In Complex With The Cxcr4 N-Terminus Containing Sulfotyrosines At Postitions 7, 12 And 21" 100.00 70 97.14 97.14 4.92e-41 PDB 2KEC "Structure Of Sdf-1CXCL12" 100.00 70 100.00 100.00 7.22e-43 PDB 2KED "Structure Of Sdf-1CXCL12" 100.00 70 100.00 100.00 7.22e-43 PDB 2KEE "Structure Of Sdf-1CXCL12" 100.00 70 98.57 98.57 7.83e-42 PDB 2KOL "Solution Structure Of Human Sdf1-Alpha H25r" 97.14 68 98.53 98.53 1.11e-39 PDB 2NWG "Structure Of Cxcl12:heparin Disaccharide Complex" 97.14 68 98.53 100.00 6.20e-41 PDB 2SDF "Solution Nmr Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), 30 Structures" 95.71 67 100.00 100.00 3.55e-40 PDB 3GV3 "Cxcl12 (sdf) In Trigonal Space Group" 90.00 63 98.41 100.00 5.69e-37 PDB 3HP3 "Crystal Structure Of Cxcl12" 97.14 68 100.00 100.00 4.01e-41 PDB 4LMQ "Development And Preclinical Characterization Of A Humanized Antibody Targeting Cxcl12" 87.14 61 100.00 100.00 2.06e-35 PDB 4UAI "Crystal Structure Of Cxcl12 In Complex With Inhibitor" 97.14 68 100.00 100.00 1.01e-40 DBJ BAA04648 "pre-B cell growth stimulating factor [Mus musculus]" 97.14 89 98.53 100.00 4.26e-41 DBJ BAA07862 "thymic lymphoma cell stimulating factor alpha precursor [Mus musculus]" 97.14 89 98.53 100.00 4.26e-41 DBJ BAA07863 "tymic lymphoma cell stimulating factor beta precursor [Mus musculus]" 97.14 93 98.53 100.00 3.60e-41 DBJ BAA28601 "stromal cell-derived factor-1 a [Felis catus]" 97.14 89 100.00 100.00 2.67e-41 DBJ BAA28602 "stromal cell-derived factor-1 b [Felis catus]" 97.14 93 100.00 100.00 2.59e-41 EMBL CAE11785 "putative CXCL12 chemokine [Sus scrofa]" 97.14 116 97.06 100.00 2.20e-41 EMBL CAG29279 "CXCL12 [Homo sapiens]" 97.14 89 100.00 100.00 2.98e-41 EMBL CAH91884 "hypothetical protein [Pongo abelii]" 97.14 93 98.53 100.00 8.96e-41 EMBL CAJ18596 "Cxcl12 [Mus musculus]" 97.14 93 98.53 100.00 3.60e-41 GB AAA40100 "cytokine [Mus musculus]" 97.14 89 98.53 100.00 4.26e-41 GB AAA40101 "cytokine [Mus musculus]" 97.14 93 98.53 100.00 3.60e-41 GB AAA97434 "cytokine SDF-1-beta [Homo sapiens]" 97.14 93 100.00 100.00 2.99e-41 GB AAB32650 "interleukin-8 homolog [Mus sp.]" 97.14 89 98.53 100.00 4.26e-41 GB AAB39332 "pre-B cell stimulating factor homologue [Homo sapiens]" 97.14 93 100.00 100.00 2.99e-41 PIR I53416 "interleukin-8 homolog - mouse" 97.14 89 98.53 100.00 4.26e-41 REF NP_000600 "stromal cell-derived factor 1 isoform beta precursor [Homo sapiens]" 97.14 93 100.00 100.00 2.99e-41 REF NP_001009580 "stromal cell-derived factor 1 precursor [Sus scrofa]" 97.14 116 97.06 100.00 2.20e-41 REF NP_001009847 "stromal cell-derived factor 1 precursor [Felis catus]" 97.14 93 100.00 100.00 2.59e-41 REF NP_001012495 "stromal cell-derived factor 1 isoform gamma precursor [Mus musculus]" 97.14 119 98.53 100.00 1.99e-41 REF NP_001028106 "stromal cell-derived factor 1 precursor [Macaca mulatta]" 97.14 89 100.00 100.00 2.67e-41 SP O62657 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; Flags: Precursor" 97.14 93 100.00 100.00 2.59e-41 SP P40224 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=12-O-tetradecanoylphorbol 13-acetate repressed protein " 97.14 93 98.53 100.00 3.60e-41 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 93 100.00 100.00 2.99e-41 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 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CXCL12_SDF1-alpha 'recombinant technology' . Escherichia coli . PQE30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.56 mM CXCL12 U-15N/13C pH 5.5 50mM sodium phosphate 20 mM MES' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CXCL12_SDF1-alpha 1.56 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' MES 20 mM 'natural abundance' 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_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' 50 . mM pH 5.5 . 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 _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 _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 8.387 0.020 1 2 1 3 LYS HA H 4.615 0.020 1 3 1 3 LYS HB2 H 1.760 0.020 2 4 1 3 LYS HB3 H 1.627 0.001 2 5 1 3 LYS HD2 H 1.619 0.009 2 6 1 3 LYS HD3 H 1.619 0.009 2 7 1 3 LYS HE2 H 2.935 0.004 2 8 1 3 LYS HE3 H 2.935 0.004 2 9 1 3 LYS HG2 H 1.432 0.020 2 10 1 3 LYS HG3 H 1.432 0.020 2 11 1 3 LYS C C 174.545 0.200 1 12 1 3 LYS CA C 54.299 0.110 1 13 1 3 LYS CB C 32.598 0.051 1 14 1 3 LYS CD C 28.872 0.074 1 15 1 3 LYS CE C 42.003 0.200 1 16 1 3 LYS CG C 24.854 0.200 1 17 1 3 LYS N N 124.630 0.200 1 18 2 4 PRO HA H 4.412 0.020 1 19 2 4 PRO HB2 H 2.247 0.009 2 20 2 4 PRO HB3 H 1.840 0.001 2 21 2 4 PRO HD2 H 3.809 0.020 2 22 2 4 PRO HD3 H 3.599 0.020 2 23 2 4 PRO HG2 H 1.992 0.020 2 24 2 4 PRO HG3 H 1.992 0.020 2 25 2 4 PRO C C 176.996 0.200 1 26 2 4 PRO CA C 63.494 0.200 1 27 2 4 PRO CB C 32.161 0.200 1 28 2 4 PRO CD C 50.905 0.030 1 29 2 4 PRO CG C 27.587 0.034 1 30 3 5 VAL H H 8.222 0.020 1 31 3 5 VAL HA H 4.054 0.020 1 32 3 5 VAL HB H 2.019 0.020 1 33 3 5 VAL HG1 H 0.912 0.020 2 34 3 5 VAL HG2 H 0.912 0.020 2 35 3 5 VAL C C 176.376 0.012 1 36 3 5 VAL CA C 62.495 0.200 1 37 3 5 VAL CB C 32.808 0.200 1 38 3 5 VAL CG1 C 21.150 0.200 1 39 3 5 VAL N N 121.008 0.200 1 40 4 6 SER H H 8.266 0.020 1 41 4 6 SER HA H 4.405 0.004 1 42 4 6 SER HB2 H 3.780 0.020 2 43 4 6 SER HB3 H 3.780 0.020 2 44 4 6 SER C C 174.577 0.002 1 45 4 6 SER CA C 58.148 0.200 1 46 4 6 SER CB C 63.870 0.200 1 47 4 6 SER N N 119.573 0.200 1 48 5 7 LEU H H 8.268 0.020 1 49 5 7 LEU HA H 4.316 0.020 1 50 5 7 LEU HB2 H 1.554 0.020 2 51 5 7 LEU HB3 H 1.471 0.020 2 52 5 7 LEU HD1 H 0.826 0.020 2 53 5 7 LEU HD2 H 0.826 0.020 2 54 5 7 LEU HG H 1.580 0.020 1 55 5 7 LEU C C 177.341 0.005 1 56 5 7 LEU CA C 55.388 0.200 1 57 5 7 LEU CB C 42.650 0.200 1 58 5 7 LEU CD1 C 25.329 0.053 1 59 5 7 LEU CG C 27.529 0.059 1 60 5 7 LEU N N 125.039 0.200 1 61 6 8 SER H H 8.131 0.020 1 62 6 8 SER HA H 4.344 0.020 1 63 6 8 SER HB2 H 3.736 0.006 2 64 6 8 SER HB3 H 3.736 0.006 2 65 6 8 SER C C 174.189 0.001 1 66 6 8 SER CA C 58.433 0.200 1 67 6 8 SER CB C 63.870 0.200 1 68 6 8 SER N N 116.154 0.200 1 69 7 9 TYR H H 7.966 0.020 1 70 7 9 TYR HA H 4.506 0.020 1 71 7 9 TYR HB2 H 3.011 0.020 2 72 7 9 TYR HB3 H 2.865 0.003 2 73 7 9 TYR HD1 H 7.052 0.020 1 74 7 9 TYR HD2 H 7.052 0.020 1 75 7 9 TYR HE1 H 6.762 0.020 1 76 7 9 TYR HE2 H 6.762 0.020 1 77 7 9 TYR C C 175.520 0.001 1 78 7 9 TYR CA C 58.008 0.200 1 79 7 9 TYR CB C 38.956 0.200 1 80 7 9 TYR CD1 C 133.298 0.200 1 81 7 9 TYR CE1 C 118.336 0.004 1 82 7 9 TYR N N 122.213 0.200 1 83 8 10 ARG H H 8.114 0.020 1 84 8 10 ARG HA H 4.249 0.020 1 85 8 10 ARG HB2 H 1.750 0.020 2 86 8 10 ARG HB3 H 1.650 0.020 2 87 8 10 ARG HD2 H 3.112 0.020 2 88 8 10 ARG HD3 H 3.112 0.020 2 89 8 10 ARG HG2 H 1.488 0.004 2 90 8 10 ARG HG3 H 1.488 0.004 2 91 8 10 ARG C C 175.918 0.001 1 92 8 10 ARG CA C 56.104 0.200 1 93 8 10 ARG CB C 30.874 0.200 1 94 8 10 ARG CD C 43.813 0.005 1 95 8 10 ARG CG C 27.122 0.056 1 96 8 10 ARG N N 122.182 0.200 1 97 9 11 CYS H H 8.103 0.012 1 98 9 11 CYS HA H 4.905 0.020 1 99 9 11 CYS HB2 H 2.677 0.020 2 100 9 11 CYS HB3 H 3.199 0.020 2 101 9 11 CYS C C 173.615 0.200 1 102 9 11 CYS CA C 53.127 0.200 1 103 9 11 CYS CB C 40.218 0.049 1 104 9 11 CYS N N 121.280 0.200 1 105 10 12 PRO HA H 4.271 0.020 1 106 10 12 PRO HB2 H 2.257 0.020 2 107 10 12 PRO HB3 H 1.832 0.020 2 108 10 12 PRO HD2 H 3.818 0.020 2 109 10 12 PRO HD3 H 3.818 0.020 2 110 10 12 PRO HG2 H 2.000 0.020 2 111 10 12 PRO HG3 H 2.000 0.020 2 112 10 12 PRO C C 177.703 0.200 1 113 10 12 PRO CA C 64.859 0.200 1 114 10 12 PRO CB C 32.508 0.052 1 115 10 12 PRO CD C 51.274 0.048 1 116 10 12 PRO CG C 27.682 0.065 1 117 11 13 CYS H H 8.244 0.020 1 118 11 13 CYS HA H 4.823 0.004 1 119 11 13 CYS HB2 H 2.933 0.020 2 120 11 13 CYS HB3 H 2.740 0.004 2 121 11 13 CYS C C 174.202 0.200 1 122 11 13 CYS CA C 53.429 0.072 1 123 11 13 CYS CB C 39.603 0.001 1 124 11 13 CYS N N 114.161 0.200 1 125 12 14 ARG HA H 3.980 0.020 1 126 12 14 ARG HB2 H 1.518 0.004 2 127 12 14 ARG HB3 H 1.471 0.001 2 128 12 14 ARG HD2 H 2.947 0.020 2 129 12 14 ARG HD3 H 2.947 0.020 2 130 12 14 ARG HG2 H 1.273 0.020 2 131 12 14 ARG HG3 H 1.181 0.020 2 132 12 14 ARG C C 175.202 0.200 1 133 12 14 ARG CA C 57.293 0.200 1 134 12 14 ARG CB C 31.098 0.001 1 135 12 14 ARG CD C 43.350 0.200 1 136 12 14 ARG CG C 26.897 0.044 1 137 13 15 PHE H H 7.516 0.020 1 138 13 15 PHE HA H 4.483 0.002 1 139 13 15 PHE HB2 H 3.062 0.020 2 140 13 15 PHE HB3 H 2.782 0.020 2 141 13 15 PHE HD1 H 7.149 0.020 1 142 13 15 PHE HD2 H 7.149 0.020 1 143 13 15 PHE HE1 H 7.290 0.002 1 144 13 15 PHE HE2 H 7.290 0.002 1 145 13 15 PHE HZ H 7.258 0.002 1 146 13 15 PHE C C 174.226 0.010 1 147 13 15 PHE CA C 55.971 0.200 1 148 13 15 PHE CB C 41.046 0.050 1 149 13 15 PHE CD1 C 132.275 0.200 1 150 13 15 PHE CE1 C 132.754 0.200 1 151 13 15 PHE CZ C 129.771 0.200 1 152 13 15 PHE N N 116.175 0.200 1 153 14 16 PHE H H 8.304 0.003 1 154 14 16 PHE HA H 4.790 0.002 1 155 14 16 PHE HB2 H 2.734 0.020 2 156 14 16 PHE HB3 H 2.783 0.020 2 157 14 16 PHE HD1 H 6.968 0.020 1 158 14 16 PHE HD2 H 6.968 0.020 1 159 14 16 PHE HE1 H 7.261 0.020 1 160 14 16 PHE HE2 H 7.261 0.020 1 161 14 16 PHE HZ H 7.200 0.002 1 162 14 16 PHE C C 175.247 0.001 1 163 14 16 PHE CA C 55.559 0.200 1 164 14 16 PHE CB C 41.220 0.200 1 165 14 16 PHE CD1 C 131.888 0.200 1 166 14 16 PHE CE1 C 131.530 0.200 1 167 14 16 PHE CZ C 130.151 0.200 1 168 14 16 PHE N N 119.656 0.200 1 169 15 17 GLU H H 8.900 0.020 1 170 15 17 GLU HA H 4.521 0.020 1 171 15 17 GLU HB2 H 2.067 0.004 2 172 15 17 GLU HB3 H 1.951 0.020 2 173 15 17 GLU HG2 H 2.356 0.020 2 174 15 17 GLU HG3 H 2.225 0.020 2 175 15 17 GLU C C 176.747 0.012 1 176 15 17 GLU CA C 56.012 0.200 1 177 15 17 GLU CB C 30.894 0.044 1 178 15 17 GLU CG C 36.376 0.034 1 179 15 17 GLU N N 122.929 0.200 1 180 16 18 SER H H 8.751 0.020 1 181 16 18 SER HA H 4.704 0.020 1 182 16 18 SER HB2 H 3.859 0.020 2 183 16 18 SER HB3 H 3.662 0.020 2 184 16 18 SER C C 174.278 0.004 1 185 16 18 SER CA C 59.799 0.200 1 186 16 18 SER CB C 64.023 0.200 1 187 16 18 SER N N 119.592 0.200 1 188 17 19 HIS H H 9.062 0.020 1 189 17 19 HIS HA H 4.869 0.020 1 190 17 19 HIS HB2 H 3.358 0.020 2 191 17 19 HIS HB3 H 3.206 0.020 2 192 17 19 HIS HD2 H 7.320 0.020 1 193 17 19 HIS HE1 H 8.531 0.020 1 194 17 19 HIS C C 174.580 0.006 1 195 17 19 HIS CA C 56.240 0.200 1 196 17 19 HIS CB C 28.272 0.200 1 197 17 19 HIS CD2 C 120.395 0.200 1 198 17 19 HIS CE1 C 136.711 0.200 1 199 17 19 HIS N N 120.850 0.200 1 200 18 20 VAL H H 7.209 0.002 1 201 18 20 VAL HA H 4.243 0.020 1 202 18 20 VAL HB H 1.945 0.020 1 203 18 20 VAL HG1 H 0.884 0.020 2 204 18 20 VAL HG2 H 0.884 0.020 2 205 18 20 VAL C C 174.138 0.007 1 206 18 20 VAL CA C 61.605 0.200 1 207 18 20 VAL CB C 34.102 0.200 1 208 18 20 VAL CG1 C 21.814 0.020 1 209 18 20 VAL N N 119.150 0.200 1 210 19 21 ALA H H 8.549 0.004 1 211 19 21 ALA HA H 4.343 0.020 1 212 19 21 ALA HB H 1.278 0.020 1 213 19 21 ALA C C 177.514 0.007 1 214 19 21 ALA CA C 50.666 0.200 1 215 19 21 ALA CB C 19.660 0.200 1 216 19 21 ALA N N 131.434 0.200 1 217 20 22 ARG H H 7.714 0.007 1 218 20 22 ARG HA H 2.575 0.004 1 219 20 22 ARG HB2 H 0.319 0.020 2 220 20 22 ARG HB3 H 0.994 0.020 2 221 20 22 ARG HD2 H 2.696 0.004 2 222 20 22 ARG HD3 H 2.696 0.004 2 223 20 22 ARG HG2 H 1.054 0.020 2 224 20 22 ARG HG3 H 0.832 0.020 2 225 20 22 ARG C C 178.531 0.007 1 226 20 22 ARG CA C 59.155 0.200 1 227 20 22 ARG CB C 29.167 0.200 1 228 20 22 ARG CD C 43.485 0.200 1 229 20 22 ARG CG C 26.337 0.200 1 230 20 22 ARG N N 124.436 0.200 1 231 21 23 ALA H H 8.132 0.005 1 232 21 23 ALA HA H 4.003 0.020 1 233 21 23 ALA HB H 1.239 0.020 1 234 21 23 ALA C C 177.743 0.006 1 235 21 23 ALA CA C 53.809 0.200 1 236 21 23 ALA CB C 18.688 0.200 1 237 21 23 ALA N N 117.354 0.200 1 238 22 24 ASN H H 7.702 0.020 1 239 22 24 ASN HA H 4.902 0.003 1 240 22 24 ASN HB2 H 3.085 0.020 2 241 22 24 ASN HB3 H 2.680 0.020 2 242 22 24 ASN HD21 H 7.716 0.020 2 243 22 24 ASN HD22 H 7.084 0.020 2 244 22 24 ASN C C 174.889 0.200 1 245 22 24 ASN CA C 52.590 0.200 1 246 22 24 ASN CB C 40.334 0.016 1 247 22 24 ASN N N 112.797 0.200 1 248 22 24 ASN ND2 N 112.094 0.005 1 249 23 25 VAL H H 7.436 0.009 1 250 23 25 VAL HA H 4.391 0.020 1 251 23 25 VAL HB H 2.053 0.020 1 252 23 25 VAL HG1 H 0.827 0.020 2 253 23 25 VAL HG2 H 0.827 0.020 2 254 23 25 VAL C C 174.594 0.007 1 255 23 25 VAL CA C 62.406 0.200 1 256 23 25 VAL CB C 33.775 0.200 1 257 23 25 VAL CG1 C 21.474 0.200 1 258 23 25 VAL N N 118.016 0.200 1 259 24 26 LYS H H 9.241 0.005 1 260 24 26 LYS HA H 4.434 0.020 1 261 24 26 LYS HB2 H 1.520 0.020 2 262 24 26 LYS HB3 H 1.491 0.020 2 263 24 26 LYS HD2 H 1.578 0.020 2 264 24 26 LYS HD3 H 1.578 0.020 2 265 24 26 LYS HE2 H 2.909 0.020 2 266 24 26 LYS HE3 H 2.796 0.020 2 267 24 26 LYS HG2 H 1.163 0.020 2 268 24 26 LYS HG3 H 1.163 0.020 2 269 24 26 LYS C C 175.247 0.001 1 270 24 26 LYS CA C 56.483 0.200 1 271 24 26 LYS CB C 35.023 0.002 1 272 24 26 LYS CD C 29.834 0.200 1 273 24 26 LYS CE C 42.493 0.089 1 274 24 26 LYS CG C 24.674 0.200 1 275 24 26 LYS N N 124.441 0.200 1 276 25 27 HIS H H 7.950 0.020 1 277 25 27 HIS HA H 4.623 0.020 1 278 25 27 HIS HB2 H 3.127 0.020 2 279 25 27 HIS HB3 H 3.144 0.020 2 280 25 27 HIS HD2 H 7.107 0.020 1 281 25 27 HIS HE1 H 8.335 0.020 1 282 25 27 HIS C C 173.157 0.200 1 283 25 27 HIS CA C 55.463 0.200 1 284 25 27 HIS CB C 31.832 0.200 1 285 25 27 HIS CD2 C 120.304 0.200 1 286 25 27 HIS CE1 C 137.229 0.200 1 287 25 27 HIS N N 115.370 0.200 1 288 26 28 LEU H H 8.307 0.020 1 289 26 28 LEU HA H 4.987 0.020 1 290 26 28 LEU HB2 H 1.374 0.020 2 291 26 28 LEU HB3 H 1.211 0.020 2 292 26 28 LEU HD1 H 0.601 0.020 2 293 26 28 LEU HD2 H 0.522 0.020 2 294 26 28 LEU HG H 1.358 0.020 1 295 26 28 LEU C C 175.514 0.200 1 296 26 28 LEU CA C 54.662 0.200 1 297 26 28 LEU CB C 45.594 0.001 1 298 26 28 LEU CD1 C 25.455 0.200 1 299 26 28 LEU CD2 C 25.645 0.200 1 300 26 28 LEU CG C 26.984 0.200 1 301 27 29 LYS H H 9.028 0.020 1 302 27 29 LYS HA H 4.574 0.020 1 303 27 29 LYS HB2 H 1.660 0.004 2 304 27 29 LYS HB3 H 1.724 0.020 2 305 27 29 LYS HD2 H 1.611 0.020 2 306 27 29 LYS HD3 H 1.611 0.020 2 307 27 29 LYS HE2 H 2.855 0.008 2 308 27 29 LYS HE3 H 2.855 0.008 2 309 27 29 LYS HG2 H 1.271 0.020 2 310 27 29 LYS HG3 H 1.271 0.020 2 311 27 29 LYS C C 173.758 0.200 1 312 27 29 LYS CA C 54.945 0.200 1 313 27 29 LYS CB C 36.358 0.200 1 314 27 29 LYS CD C 29.572 0.200 1 315 27 29 LYS CE C 42.230 0.061 1 316 27 29 LYS CG C 25.035 0.200 1 317 27 29 LYS N N 122.740 0.200 1 318 28 30 ILE H H 8.523 0.003 1 319 28 30 ILE HA H 4.619 0.020 1 320 28 30 ILE HB H 1.717 0.020 1 321 28 30 ILE HD1 H 0.760 0.020 1 322 28 30 ILE HG12 H 1.515 0.020 2 323 28 30 ILE HG13 H 1.013 0.006 2 324 28 30 ILE HG2 H 0.780 0.020 1 325 28 30 ILE C C 175.988 0.012 1 326 28 30 ILE CA C 60.122 0.200 1 327 28 30 ILE CB C 38.795 0.200 1 328 28 30 ILE CD1 C 13.809 0.200 1 329 28 30 ILE CG1 C 28.364 0.051 1 330 28 30 ILE CG2 C 18.166 0.200 1 331 28 30 ILE N N 123.517 0.200 1 332 29 31 LEU H H 8.918 0.020 1 333 29 31 LEU HA H 4.548 0.004 1 334 29 31 LEU HB2 H 1.532 0.020 2 335 29 31 LEU HB3 H 1.532 0.020 2 336 29 31 LEU HD1 H 0.765 0.004 2 337 29 31 LEU HD2 H 0.765 0.004 2 338 29 31 LEU HG H 1.494 0.020 1 339 29 31 LEU C C 176.005 0.200 1 340 29 31 LEU CA C 53.975 0.200 1 341 29 31 LEU CB C 43.485 0.200 1 342 29 31 LEU CD1 C 24.072 0.200 1 343 29 31 LEU CG C 26.984 0.200 1 344 29 31 LEU N N 128.881 0.200 1 345 30 32 ASN H H 8.725 0.020 1 346 30 32 ASN HA H 4.949 0.020 1 347 30 32 ASN HB2 H 2.733 0.006 2 348 30 32 ASN HB3 H 2.442 0.020 2 349 30 32 ASN HD21 H 7.473 0.020 2 350 30 32 ASN HD22 H 6.615 0.020 2 351 30 32 ASN C C 174.462 0.012 1 352 30 32 ASN CA C 52.413 0.200 1 353 30 32 ASN CB C 39.232 0.025 1 354 30 32 ASN N N 124.019 0.200 1 355 30 32 ASN ND2 N 111.126 0.094 1 356 31 33 THR H H 8.090 0.001 1 357 31 33 THR HA H 4.624 0.020 1 358 31 33 THR HB H 3.952 0.020 1 359 31 33 THR HG2 H 1.222 0.020 1 360 31 33 THR CA C 59.475 0.200 1 361 31 33 THR CB C 70.459 0.200 1 362 31 33 THR CG2 C 22.280 0.200 1 363 31 33 THR N N 118.961 0.200 1 364 32 34 PRO HA H 4.202 0.020 1 365 32 34 PRO HB2 H 2.231 0.003 2 366 32 34 PRO HB3 H 1.762 0.004 2 367 32 34 PRO HD2 H 3.651 0.002 2 368 32 34 PRO HD3 H 3.817 0.020 2 369 32 34 PRO HG2 H 1.999 0.020 2 370 32 34 PRO HG3 H 1.908 0.005 2 371 32 34 PRO C C 176.814 0.200 1 372 32 34 PRO CA C 64.445 0.200 1 373 32 34 PRO CB C 32.170 0.026 1 374 32 34 PRO CD C 51.346 0.096 1 375 32 34 PRO CG C 27.757 0.034 1 376 33 35 ASN H H 8.500 0.003 1 377 33 35 ASN HA H 4.338 0.020 1 378 33 35 ASN HB2 H 2.698 0.002 2 379 33 35 ASN HB3 H 2.752 0.002 2 380 33 35 ASN HD21 H 7.264 0.001 2 381 33 35 ASN HD22 H 6.870 0.020 2 382 33 35 ASN C C 174.344 0.001 1 383 33 35 ASN CA C 54.945 0.200 1 384 33 35 ASN CB C 38.122 0.200 1 385 33 35 ASN N N 113.042 0.200 1 386 33 35 ASN ND2 N 113.756 0.082 1 387 34 36 CYS H H 7.523 0.003 1 388 34 36 CYS HA H 4.874 0.020 1 389 34 36 CYS HB2 H 3.133 0.020 2 390 34 36 CYS HB3 H 2.874 0.004 2 391 34 36 CYS C C 173.880 0.007 1 392 34 36 CYS CA C 54.622 0.200 1 393 34 36 CYS CB C 44.780 0.200 1 394 34 36 CYS N N 116.301 0.200 1 395 35 37 ALA H H 8.391 0.020 1 396 35 37 ALA HA H 4.201 0.020 1 397 35 37 ALA HB H 1.393 0.020 1 398 35 37 ALA C C 176.677 0.200 1 399 35 37 ALA CA C 52.413 0.200 1 400 35 37 ALA CB C 18.968 0.200 1 401 35 37 ALA N N 125.001 0.200 1 402 36 38 LEU H H 8.000 0.020 1 403 36 38 LEU HA H 4.202 0.020 1 404 36 38 LEU HB2 H 1.432 0.020 2 405 36 38 LEU HB3 H 1.525 0.020 2 406 36 38 LEU HD1 H 0.812 0.020 2 407 36 38 LEU HD2 H 0.761 0.020 2 408 36 38 LEU HG H 1.500 0.020 1 409 36 38 LEU C C 176.194 0.004 1 410 36 38 LEU CA C 56.563 0.200 1 411 36 38 LEU CB C 42.465 0.079 1 412 36 38 LEU CD1 C 25.310 0.056 1 413 36 38 LEU CD2 C 25.366 0.200 1 414 36 38 LEU CG C 27.534 0.037 1 415 36 38 LEU N N 121.548 0.200 1 416 37 39 GLN H H 8.467 0.001 1 417 37 39 GLN HA H 4.617 0.020 1 418 37 39 GLN HB2 H 2.139 0.020 2 419 37 39 GLN HB3 H 1.977 0.020 2 420 37 39 GLN HE21 H 7.260 0.002 2 421 37 39 GLN HE22 H 6.591 0.004 2 422 37 39 GLN HG2 H 2.350 0.020 2 423 37 39 GLN HG3 H 2.420 0.020 2 424 37 39 GLN C C 173.581 0.009 1 425 37 39 GLN CA C 54.172 0.089 1 426 37 39 GLN CB C 32.480 0.200 1 427 37 39 GLN CG C 34.102 0.200 1 428 37 39 GLN N N 123.271 0.200 1 429 37 39 GLN NE2 N 110.257 0.200 1 430 38 40 ILE H H 9.426 0.002 1 431 38 40 ILE HA H 4.714 0.020 1 432 38 40 ILE HB H 1.824 0.020 1 433 38 40 ILE HD1 H 0.669 0.020 1 434 38 40 ILE HG12 H 1.401 0.020 2 435 38 40 ILE HG13 H 0.930 0.020 2 436 38 40 ILE HG2 H 0.628 0.020 1 437 38 40 ILE C C 174.547 0.016 1 438 38 40 ILE CA C 60.122 0.200 1 439 38 40 ILE CB C 38.899 0.200 1 440 38 40 ILE CD1 C 14.347 0.200 1 441 38 40 ILE CG1 C 27.584 0.041 1 442 38 40 ILE CG2 C 18.769 0.200 1 443 38 40 ILE N N 124.702 0.200 1 444 39 41 VAL H H 8.869 0.002 1 445 39 41 VAL HA H 5.047 0.020 1 446 39 41 VAL HB H 1.873 0.020 1 447 39 41 VAL HG1 H 0.836 0.020 2 448 39 41 VAL HG2 H 0.836 0.020 2 449 39 41 VAL C C 174.772 0.012 1 450 39 41 VAL CA C 60.111 0.200 1 451 39 41 VAL CB C 34.767 0.200 1 452 39 41 VAL CG1 C 20.789 0.200 1 453 39 41 VAL N N 124.252 0.200 1 454 40 42 ALA H H 9.252 0.020 1 455 40 42 ALA HA H 5.228 0.020 1 456 40 42 ALA HB H 1.274 0.020 1 457 40 42 ALA C C 175.955 0.007 1 458 40 42 ALA CA C 50.093 0.200 1 459 40 42 ALA CB C 24.063 0.200 1 460 40 42 ALA N N 126.142 0.200 1 461 41 43 ARG H H 8.395 0.020 1 462 41 43 ARG HA H 5.123 0.020 1 463 41 43 ARG HB2 H 1.631 0.020 2 464 41 43 ARG HB3 H 1.551 0.002 2 465 41 43 ARG HD2 H 3.039 0.020 2 466 41 43 ARG HD3 H 3.039 0.020 2 467 41 43 ARG HG2 H 1.523 0.020 2 468 41 43 ARG HG3 H 1.573 0.020 2 469 41 43 ARG C C 176.184 0.007 1 470 41 43 ARG CA C 53.900 0.200 1 471 41 43 ARG CB C 32.306 0.159 1 472 41 43 ARG CD C 43.136 0.200 1 473 41 43 ARG CG C 27.641 0.036 1 474 41 43 ARG N N 118.991 0.200 1 475 42 44 LEU H H 8.998 0.020 1 476 42 44 LEU HA H 4.906 0.020 1 477 42 44 LEU HB2 H 1.721 0.020 2 478 42 44 LEU HB3 H 2.167 0.020 2 479 42 44 LEU HD1 H 0.977 0.020 2 480 42 44 LEU HD2 H 0.757 0.020 2 481 42 44 LEU HG H 1.782 0.020 1 482 42 44 LEU C C 178.369 0.003 1 483 42 44 LEU CA C 54.329 0.200 1 484 42 44 LEU CB C 41.497 0.200 1 485 42 44 LEU CD1 C 26.006 0.200 1 486 42 44 LEU CD2 C 23.013 0.085 1 487 42 44 LEU CG C 27.111 0.004 1 488 42 44 LEU N N 125.764 0.200 1 489 43 45 LYS H H 8.456 0.020 1 490 43 45 LYS HA H 3.810 0.020 1 491 43 45 LYS HB2 H 1.825 0.020 2 492 43 45 LYS HB3 H 1.653 0.020 2 493 43 45 LYS HD2 H 1.672 0.006 2 494 43 45 LYS HD3 H 1.672 0.006 2 495 43 45 LYS HE2 H 2.922 0.020 2 496 43 45 LYS HE3 H 2.888 0.020 2 497 43 45 LYS HG2 H 1.236 0.020 2 498 43 45 LYS HG3 H 1.148 0.020 2 499 43 45 LYS CA C 59.340 0.200 1 500 43 45 LYS CB C 33.445 0.200 1 501 43 45 LYS CD C 29.883 0.200 1 502 43 45 LYS CE C 42.327 0.200 1 503 43 45 LYS CG C 26.938 0.051 1 504 43 45 LYS N N 120.489 0.200 1 505 44 46 ASN H H 8.659 0.020 1 506 44 46 ASN HA H 4.429 0.020 1 507 44 46 ASN HB2 H 2.903 0.004 2 508 44 46 ASN HB3 H 2.796 0.002 2 509 44 46 ASN HD21 H 7.591 0.020 2 510 44 46 ASN HD22 H 6.792 0.020 2 511 44 46 ASN C C 175.970 0.200 1 512 44 46 ASN CA C 55.457 0.200 1 513 44 46 ASN CB C 37.507 0.001 1 514 44 46 ASN N N 114.992 0.200 1 515 44 46 ASN ND2 N 112.400 0.200 1 516 45 47 ASN H H 7.532 0.020 1 517 45 47 ASN HA H 4.650 0.020 1 518 45 47 ASN HB2 H 2.722 0.006 2 519 45 47 ASN HB3 H 2.983 0.020 2 520 45 47 ASN HD21 H 7.454 0.005 2 521 45 47 ASN HD22 H 6.521 0.020 2 522 45 47 ASN C C 175.461 0.200 1 523 45 47 ASN CA C 52.769 0.200 1 524 45 47 ASN CB C 39.203 0.076 1 525 45 47 ASN N N 115.277 0.200 1 526 45 47 ASN ND2 N 109.979 0.094 1 527 46 48 ASN H H 8.031 0.020 1 528 46 48 ASN HA H 4.645 0.008 1 529 46 48 ASN HB2 H 3.089 0.020 2 530 46 48 ASN HB3 H 2.668 0.020 2 531 46 48 ASN HD21 H 7.563 0.020 2 532 46 48 ASN HD22 H 6.873 0.020 2 533 46 48 ASN C C 174.812 0.010 1 534 46 48 ASN CA C 54.491 0.200 1 535 46 48 ASN CB C 39.093 0.040 1 536 46 48 ASN N N 116.416 0.200 1 537 46 48 ASN ND2 N 113.088 0.200 1 538 47 49 ARG H H 7.940 0.020 1 539 47 49 ARG HA H 4.202 0.020 1 540 47 49 ARG HB2 H 1.674 0.001 2 541 47 49 ARG HB3 H 1.721 0.020 2 542 47 49 ARG HD2 H 3.174 0.020 2 543 47 49 ARG HD3 H 3.093 0.020 2 544 47 49 ARG HG2 H 1.572 0.001 2 545 47 49 ARG HG3 H 1.572 0.001 2 546 47 49 ARG C C 175.719 0.200 1 547 47 49 ARG CA C 57.084 0.200 1 548 47 49 ARG CB C 31.785 0.060 1 549 47 49 ARG CD C 43.818 0.003 1 550 47 49 ARG CG C 27.766 0.200 1 551 47 49 ARG N N 120.017 0.200 1 552 48 50 GLN H H 8.638 0.020 1 553 48 50 GLN HA H 5.185 0.020 1 554 48 50 GLN HB2 H 1.951 0.020 2 555 48 50 GLN HB3 H 1.839 0.020 2 556 48 50 GLN HE21 H 7.481 0.020 2 557 48 50 GLN HE22 H 6.831 0.020 2 558 48 50 GLN HG2 H 2.081 0.002 2 559 48 50 GLN HG3 H 2.177 0.020 2 560 48 50 GLN C C 175.697 0.007 1 561 48 50 GLN CA C 55.454 0.200 1 562 48 50 GLN CB C 30.953 0.043 1 563 48 50 GLN CG C 35.396 0.200 1 564 48 50 GLN N N 123.029 0.200 1 565 48 50 GLN NE2 N 111.657 0.200 1 566 49 51 VAL H H 9.008 0.020 1 567 49 51 VAL HA H 4.744 0.020 1 568 49 51 VAL HB H 2.133 0.020 1 569 49 51 VAL HG1 H 0.868 0.020 2 570 49 51 VAL HG2 H 0.762 0.020 2 571 49 51 VAL C C 174.561 0.002 1 572 49 51 VAL CA C 59.266 0.200 1 573 49 51 VAL CB C 35.845 0.200 1 574 49 51 VAL CG1 C 21.789 0.200 1 575 49 51 VAL CG2 C 18.876 0.200 1 576 49 51 VAL N N 119.717 0.200 1 577 50 52 CYS H H 8.829 0.020 1 578 50 52 CYS HA H 5.601 0.020 1 579 50 52 CYS HB2 H 3.684 0.020 2 580 50 52 CYS HB3 H 2.974 0.005 2 581 50 52 CYS C C 174.469 0.005 1 582 50 52 CYS CA C 56.377 0.200 1 583 50 52 CYS CB C 44.694 0.064 1 584 50 52 CYS N N 120.834 0.200 1 585 51 53 ILE H H 8.652 0.020 1 586 51 53 ILE HA H 4.437 0.006 1 587 51 53 ILE HB H 1.467 0.020 1 588 51 53 ILE HD1 H 0.637 0.020 1 589 51 53 ILE HG12 H 1.255 0.020 2 590 51 53 ILE HG13 H 1.034 0.020 2 591 51 53 ILE HG2 H 0.658 0.020 1 592 51 53 ILE C C 174.137 0.036 1 593 51 53 ILE CA C 59.671 0.200 1 594 51 53 ILE CB C 39.603 0.200 1 595 51 53 ILE CD1 C 13.146 0.200 1 596 51 53 ILE CG1 C 27.463 0.012 1 597 51 53 ILE CG2 C 18.290 0.200 1 598 51 53 ILE N N 122.929 0.200 1 599 52 54 ASP H H 7.725 0.020 1 600 52 54 ASP HA H 3.646 0.020 1 601 52 54 ASP HB2 H 2.199 0.020 2 602 52 54 ASP HB3 H 2.623 0.020 2 603 52 54 ASP CA C 51.578 0.200 1 604 52 54 ASP CB C 42.384 0.020 1 605 52 54 ASP N N 126.520 0.200 1 606 53 55 PRO HA H 3.986 0.020 1 607 53 55 PRO HB2 H 1.920 0.020 2 608 53 55 PRO HB3 H 1.766 0.020 2 609 53 55 PRO HD2 H 3.310 0.020 2 610 53 55 PRO HD3 H 3.602 0.020 2 611 53 55 PRO HG2 H 1.774 0.020 2 612 53 55 PRO HG3 H 1.727 0.020 2 613 53 55 PRO C C 176.274 0.200 1 614 53 55 PRO CA C 63.546 0.200 1 615 53 55 PRO CB C 32.272 0.026 1 616 53 55 PRO CD C 50.927 0.200 1 617 53 55 PRO CG C 27.303 0.003 1 618 54 56 LYS H H 8.050 0.020 1 619 54 56 LYS HA H 3.950 0.020 1 620 54 56 LYS HB2 H 1.676 0.001 2 621 54 56 LYS HB3 H 1.676 0.001 2 622 54 56 LYS HD2 H 1.606 0.020 2 623 54 56 LYS HD3 H 1.606 0.020 2 624 54 56 LYS HE2 H 2.936 0.020 2 625 54 56 LYS HE3 H 2.936 0.020 2 626 54 56 LYS HG2 H 1.272 0.002 2 627 54 56 LYS HG3 H 1.272 0.002 2 628 54 56 LYS C C 177.867 0.002 1 629 54 56 LYS CA C 56.189 0.200 1 630 54 56 LYS CB C 31.680 0.070 1 631 54 56 LYS CD C 28.756 0.200 1 632 54 56 LYS CE C 41.473 0.200 1 633 54 56 LYS CG C 25.035 0.200 1 634 54 56 LYS N N 115.161 0.200 1 635 55 57 LEU H H 7.166 0.020 1 636 55 57 LEU HA H 4.017 0.002 1 637 55 57 LEU HB2 H 1.025 0.020 2 638 55 57 LEU HB3 H 1.222 0.020 2 639 55 57 LEU HD1 H 1.011 0.020 2 640 55 57 LEU HD2 H 0.980 0.020 2 641 55 57 LEU HG H 1.754 0.020 1 642 55 57 LEU C C 179.221 0.010 1 643 55 57 LEU CA C 55.781 0.200 1 644 55 57 LEU CB C 41.739 0.200 1 645 55 57 LEU CD1 C 25.690 0.200 1 646 55 57 LEU CD2 C 23.386 0.200 1 647 55 57 LEU CG C 27.172 0.083 1 648 55 57 LEU N N 120.921 0.200 1 649 56 58 LYS H H 8.764 0.020 1 650 56 58 LYS HA H 3.894 0.001 1 651 56 58 LYS HB2 H 1.966 0.020 2 652 56 58 LYS HB3 H 1.966 0.020 2 653 56 58 LYS HD2 H 1.732 0.020 2 654 56 58 LYS HD3 H 1.732 0.020 2 655 56 58 LYS HE2 H 3.021 0.002 2 656 56 58 LYS HE3 H 3.021 0.002 2 657 56 58 LYS HG2 H 1.549 0.003 2 658 56 58 LYS HG3 H 1.479 0.020 2 659 56 58 LYS C C 179.161 0.007 1 660 56 58 LYS CA C 60.318 0.200 1 661 56 58 LYS CB C 32.100 0.200 1 662 56 58 LYS CD C 29.092 0.200 1 663 56 58 LYS CE C 42.327 0.200 1 664 56 58 LYS CG C 25.042 0.200 1 665 56 58 LYS N N 125.449 0.200 1 666 57 59 TRP H H 7.900 0.020 1 667 57 59 TRP HA H 4.607 0.003 1 668 57 59 TRP HB2 H 3.588 0.020 2 669 57 59 TRP HB3 H 3.268 0.020 2 670 57 59 TRP HD1 H 7.662 0.020 1 671 57 59 TRP HE1 H 10.312 0.020 1 672 57 59 TRP HE3 H 6.551 0.020 1 673 57 59 TRP HH2 H 6.624 0.020 1 674 57 59 TRP HZ2 H 6.920 0.020 1 675 57 59 TRP HZ3 H 7.304 0.020 1 676 57 59 TRP C C 178.642 0.004 1 677 57 59 TRP CA C 58.388 0.200 1 678 57 59 TRP CB C 27.954 0.200 1 679 57 59 TRP CD1 C 128.405 0.200 1 680 57 59 TRP CE3 C 121.713 0.200 1 681 57 59 TRP CH2 C 123.812 0.200 1 682 57 59 TRP CZ2 C 113.720 0.200 1 683 57 59 TRP CZ3 C 121.013 0.200 1 684 57 59 TRP N N 113.858 0.200 1 685 57 59 TRP NE1 N 130.632 0.200 1 686 58 60 ILE H H 6.290 0.002 1 687 58 60 ILE HA H 3.623 0.020 1 688 58 60 ILE HB H 1.247 0.020 1 689 58 60 ILE HD1 H 0.087 0.002 1 690 58 60 ILE HG12 H 0.613 0.020 2 691 58 60 ILE HG13 H -0.035 0.020 2 692 58 60 ILE HG2 H 0.553 0.020 1 693 58 60 ILE C C 177.104 0.002 1 694 58 60 ILE CA C 61.605 0.200 1 695 58 60 ILE CB C 36.043 0.200 1 696 58 60 ILE CD1 C 11.957 0.200 1 697 58 60 ILE CG1 C 27.624 0.200 1 698 58 60 ILE CG2 C 17.769 0.200 1 699 58 60 ILE N N 123.463 0.081 1 700 59 61 GLN H H 7.653 0.020 1 701 59 61 GLN HA H 3.807 0.020 1 702 59 61 GLN HB2 H 2.138 0.020 2 703 59 61 GLN HB3 H 2.138 0.020 2 704 59 61 GLN HE21 H 7.551 0.005 2 705 59 61 GLN HE22 H 6.742 0.001 2 706 59 61 GLN HG2 H 2.388 0.004 2 707 59 61 GLN HG3 H 2.311 0.020 2 708 59 61 GLN C C 178.933 0.009 1 709 59 61 GLN CA C 59.663 0.200 1 710 59 61 GLN CB C 27.972 0.200 1 711 59 61 GLN CG C 34.102 0.200 1 712 59 61 GLN N N 120.850 0.200 1 713 59 61 GLN NE2 N 112.913 0.200 1 714 60 62 GLU H H 8.051 0.006 1 715 60 62 GLU HA H 4.074 0.020 1 716 60 62 GLU HB2 H 2.167 0.020 2 717 60 62 GLU HB3 H 2.065 0.020 2 718 60 62 GLU HG2 H 2.416 0.020 2 719 60 62 GLU HG3 H 2.237 0.020 2 720 60 62 GLU C C 178.539 0.015 1 721 60 62 GLU CA C 59.152 0.200 1 722 60 62 GLU CB C 29.896 0.200 1 723 60 62 GLU CG C 36.691 0.200 1 724 60 62 GLU N N 117.976 0.200 1 725 61 63 TYR H H 8.000 0.020 1 726 61 63 TYR HA H 4.212 0.020 1 727 61 63 TYR HB2 H 3.340 0.020 2 728 61 63 TYR HB3 H 3.230 0.020 2 729 61 63 TYR HD1 H 7.053 0.004 1 730 61 63 TYR HD2 H 7.053 0.004 1 731 61 63 TYR HE1 H 6.757 0.007 1 732 61 63 TYR HE2 H 6.757 0.007 1 733 61 63 TYR C C 178.157 0.200 1 734 61 63 TYR CA C 61.281 0.200 1 735 61 63 TYR CB C 38.956 0.200 1 736 61 63 TYR CD1 C 132.955 0.200 1 737 61 63 TYR CE1 C 118.333 0.004 1 738 61 63 TYR N N 121.039 0.200 1 739 62 64 LEU H H 8.468 0.020 1 740 62 64 LEU HA H 3.840 0.020 1 741 62 64 LEU HB2 H 1.884 0.020 2 742 62 64 LEU HB3 H 1.411 0.020 2 743 62 64 LEU HD1 H 0.774 0.020 2 744 62 64 LEU HD2 H 0.765 0.002 2 745 62 64 LEU HG H 1.889 0.002 1 746 62 64 LEU C C 178.678 0.003 1 747 62 64 LEU CA C 57.619 0.200 1 748 62 64 LEU CB C 41.868 0.200 1 749 62 64 LEU CD1 C 23.237 0.200 1 750 62 64 LEU CD2 C 25.887 0.200 1 751 62 64 LEU CG C 26.984 0.200 1 752 62 64 LEU N N 119.052 0.200 1 753 63 65 GLU H H 7.848 0.020 1 754 63 65 GLU HA H 3.965 0.020 1 755 63 65 GLU HB2 H 2.137 0.020 2 756 63 65 GLU HB3 H 2.059 0.001 2 757 63 65 GLU HG2 H 2.391 0.020 2 758 63 65 GLU HG3 H 2.299 0.020 2 759 63 65 GLU C C 178.447 0.009 1 760 63 65 GLU CA C 59.143 0.200 1 761 63 65 GLU CB C 29.721 0.047 1 762 63 65 GLU CG C 36.502 0.200 1 763 63 65 GLU N N 118.016 0.200 1 764 64 66 LYS H H 7.643 0.005 1 765 64 66 LYS HA H 4.147 0.020 1 766 64 66 LYS HB2 H 1.817 0.020 2 767 64 66 LYS HB3 H 1.817 0.020 2 768 64 66 LYS HD2 H 1.648 0.020 2 769 64 66 LYS HD3 H 1.648 0.020 2 770 64 66 LYS HE2 H 2.969 0.003 2 771 64 66 LYS HE3 H 2.969 0.003 2 772 64 66 LYS HG2 H 1.421 0.020 2 773 64 66 LYS HG3 H 1.529 0.020 2 774 64 66 LYS C C 177.941 0.005 1 775 64 66 LYS CA C 57.782 0.200 1 776 64 66 LYS CB C 32.620 0.200 1 777 64 66 LYS CD C 29.243 0.200 1 778 64 66 LYS CE C 42.340 0.200 1 779 64 66 LYS CG C 25.342 0.026 1 780 64 66 LYS N N 117.638 0.200 1 781 65 67 ALA H H 8.003 0.007 1 782 65 67 ALA HA H 4.064 0.020 1 783 65 67 ALA HB H 1.156 0.002 1 784 65 67 ALA C C 178.624 0.200 1 785 65 67 ALA CA C 53.790 0.200 1 786 65 67 ALA CB C 19.082 0.200 1 787 65 67 ALA N N 121.228 0.200 1 788 66 68 LEU H H 7.787 0.002 1 789 66 68 LEU HA H 4.266 0.020 1 790 66 68 LEU HB2 H 1.700 0.020 2 791 66 68 LEU HB3 H 1.557 0.020 2 792 66 68 LEU HD1 H 0.772 0.020 2 793 66 68 LEU HD2 H 0.772 0.020 2 794 66 68 LEU HG H 1.700 0.020 1 795 66 68 LEU CA C 55.593 0.200 1 796 66 68 LEU CB C 42.340 0.161 1 797 66 68 LEU CD1 C 23.740 0.200 1 798 66 68 LEU CG C 27.178 0.200 1 799 66 68 LEU N N 116.126 0.200 1 800 67 69 ASN H H 7.910 0.001 1 801 67 69 ASN HA H 4.799 0.020 1 802 67 69 ASN HB2 H 2.854 0.020 2 803 67 69 ASN HB3 H 2.742 0.020 2 804 67 69 ASN HD21 H 7.707 0.020 2 805 67 69 ASN HD22 H 7.069 0.020 2 806 67 69 ASN C C 174.039 0.200 1 807 67 69 ASN CA C 53.434 0.106 1 808 67 69 ASN CB C 39.601 0.200 1 809 67 69 ASN N N 118.309 0.200 1 810 67 69 ASN ND2 N 113.408 0.009 1 811 68 70 LYS H H 7.690 0.005 1 812 68 70 LYS HA H 4.141 0.020 1 813 68 70 LYS HB2 H 1.811 0.020 2 814 68 70 LYS HB3 H 1.716 0.020 2 815 68 70 LYS HD2 H 1.655 0.020 2 816 68 70 LYS HD3 H 1.655 0.020 2 817 68 70 LYS HE2 H 2.944 0.020 2 818 68 70 LYS HE3 H 2.944 0.020 2 819 68 70 LYS HG2 H 1.374 0.020 2 820 68 70 LYS HG3 H 1.374 0.020 2 821 68 70 LYS C C 181.391 0.200 1 822 68 70 LYS CA C 57.922 0.200 1 823 68 70 LYS CB C 33.781 0.006 1 824 68 70 LYS CD C 29.243 0.200 1 825 68 70 LYS CE C 42.327 0.200 1 826 68 70 LYS CG C 24.819 0.200 1 827 68 70 LYS N N 126.177 0.200 1 stop_ save_