data_16519 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human SDF1-alpha H25R ; _BMRB_accession_number 16519 _BMRB_flat_file_name bmr16519.str _Entry_type original _Submission_date 2009-09-24 _Accession_date 2009-09-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volkman B. F. . 2 Ziarek J. J. . 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" 449 "13C chemical shifts" 306 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title TBD _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ziarek J. J. . 2 Veldkamp C. T. . 3 Peterson F. C. . 4 Volkman B. F. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SDF1a H25R' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SDF1a H25R' $SDF1a_H25R 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_SDF1a_H25R _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SDF1a_H25R _Molecular_mass 7997.572 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; KPVSLSYRCPCRFFESHVAR ANVKRLKILNTPNCALQIVA RLKNNNRQVCIDPKLKWIQE YLEKALNK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PRO 3 VAL 4 SER 5 LEU 6 SER 7 TYR 8 ARG 9 CYS 10 PRO 11 CYS 12 ARG 13 PHE 14 PHE 15 GLU 16 SER 17 HIS 18 VAL 19 ALA 20 ARG 21 ALA 22 ASN 23 VAL 24 LYS 25 ARG 26 LEU 27 LYS 28 ILE 29 LEU 30 ASN 31 THR 32 PRO 33 ASN 34 CYS 35 ALA 36 LEU 37 GLN 38 ILE 39 VAL 40 ALA 41 ARG 42 LEU 43 LYS 44 ASN 45 ASN 46 ASN 47 ARG 48 GLN 49 VAL 50 CYS 51 ILE 52 ASP 53 PRO 54 LYS 55 LEU 56 LYS 57 TRP 58 ILE 59 GLN 60 GLU 61 TYR 62 LEU 63 GLU 64 LYS 65 ALA 66 LEU 67 ASN 68 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 16142 CXCL12/SDF1-alpha 100.00 70 98.53 98.53 1.07e-39 BMRB 16143 CXCL12/SDF1-alpha 100.00 70 98.53 98.53 1.07e-39 BMRB 16145 CXCL12/SDF1-alpha 100.00 70 98.53 98.53 1.35e-39 PDB 1A15 Sdf-1alpha 98.53 67 97.01 97.01 5.86e-38 PDB 1QG7 "Stroma Cell-derived Factor-1alpha (sdf-1alpha)" 98.53 67 98.51 98.51 7.11e-39 PDB 1SDF "Solution Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), Nmr, Minimized Average Structure" 98.53 67 98.51 98.51 7.11e-39 PDB 1VMC "Stroma Cell-Derived Factor-1alpha (Sdf-1alpha)" 100.00 71 98.53 98.53 1.37e-39 PDB 2J7Z "Crystal Structure Of Recombinant Human Stromal Cell-Derived Factor-1alpha" 100.00 68 98.53 98.53 1.59e-39 PDB 2KEC "Structure Of Sdf-1CXCL12" 100.00 70 98.53 98.53 1.07e-39 PDB 2KED "Structure Of Sdf-1CXCL12" 100.00 70 98.53 98.53 1.07e-39 PDB 2KEE "Structure Of Sdf-1CXCL12" 100.00 70 98.53 98.53 1.35e-39 PDB 2KOL "Solution Structure Of Human Sdf1-Alpha H25r" 100.00 68 100.00 100.00 2.98e-40 PDB 2NWG "Structure Of Cxcl12:heparin Disaccharide Complex" 98.53 68 97.01 98.51 8.68e-39 PDB 2SDF "Solution Nmr Structure Of Stromal Cell-Derived Factor-1 (Sdf-1), 30 Structures" 98.53 67 98.51 98.51 7.11e-39 PDB 3HP3 "Crystal Structure Of Cxcl12" 98.53 68 98.51 98.51 5.21e-39 PDB 4LMQ "Development And Preclinical Characterization Of A Humanized Antibody Targeting Cxcl12" 89.71 61 98.36 98.36 3.73e-34 PDB 4UAI "Crystal Structure Of Cxcl12 In Complex With Inhibitor" 100.00 68 98.53 98.53 1.59e-39 DBJ BAA04648 "pre-B cell growth stimulating factor [Mus musculus]" 100.00 89 97.06 98.53 7.97e-40 DBJ BAA07862 "thymic lymphoma cell stimulating factor alpha precursor [Mus musculus]" 100.00 89 97.06 98.53 7.97e-40 DBJ BAA07863 "tymic lymphoma cell stimulating factor beta precursor [Mus musculus]" 100.00 93 97.06 98.53 6.80e-40 DBJ BAA28601 "stromal cell-derived factor-1 a [Felis catus]" 100.00 89 98.53 98.53 4.73e-40 DBJ BAA28602 "stromal cell-derived factor-1 b [Felis catus]" 100.00 93 98.53 98.53 5.18e-40 EMBL CAG29279 "CXCL12 [Homo sapiens]" 100.00 89 98.53 98.53 5.51e-40 EMBL CAH91884 "hypothetical protein [Pongo abelii]" 100.00 93 97.06 98.53 1.85e-39 EMBL CAJ18596 "Cxcl12 [Mus musculus]" 100.00 93 97.06 98.53 6.80e-40 GB AAA40100 "cytokine [Mus musculus]" 100.00 89 97.06 98.53 7.97e-40 GB AAA40101 "cytokine [Mus musculus]" 100.00 93 97.06 98.53 6.80e-40 GB AAA97434 "cytokine SDF-1-beta [Homo sapiens]" 100.00 93 98.53 98.53 5.90e-40 GB AAB32650 "interleukin-8 homolog [Mus sp.]" 100.00 89 97.06 98.53 7.97e-40 GB AAB39332 "pre-B cell stimulating factor homologue [Homo sapiens]" 100.00 93 98.53 98.53 5.90e-40 PIR I53416 "interleukin-8 homolog - mouse" 100.00 89 97.06 98.53 7.97e-40 REF NP_000600 "stromal cell-derived factor 1 isoform beta precursor [Homo sapiens]" 100.00 93 98.53 98.53 5.90e-40 REF NP_001009847 "stromal cell-derived factor 1 precursor [Felis catus]" 100.00 93 98.53 98.53 5.18e-40 REF NP_001012495 "stromal cell-derived factor 1 isoform gamma precursor [Mus musculus]" 100.00 119 97.06 98.53 4.66e-40 REF NP_001028106 "stromal cell-derived factor 1 precursor [Macaca mulatta]" 100.00 89 98.53 98.53 4.84e-40 REF NP_001029058 "stromal cell-derived factor 1 isoform gamma precursor [Homo sapiens]" 100.00 119 98.53 98.53 4.05e-40 SP O62657 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=C-X-C motif chemokine 12; Flags: Precursor" 100.00 93 98.53 98.53 5.18e-40 SP P40224 "RecName: Full=Stromal cell-derived factor 1; Short=SDF-1; AltName: Full=12-O-tetradecanoylphorbol 13-acetate repressed protein " 100.00 93 97.06 98.53 6.80e-40 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" 100.00 93 98.53 98.53 5.90e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SDF1a_H25R 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 $SDF1a_H25R 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-8HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3.3 mM SDF1a H25R U-15N/13C, 25 mM deuterated MES' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SDF1a_H25R 3.3 mM '[U-100% 13C; U-100% 15N]' MES 25 mM '[U-99% 2H]' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2007 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_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _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 'SDF1a H25R' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LYS H H 8.437 0.03 1 2 1 1 LYS HA H 4.643 0.03 1 3 1 1 LYS HB2 H 1.838 0.03 2 4 1 1 LYS HB3 H 1.759 0.03 2 5 1 1 LYS HD2 H 1.719 0.03 2 6 1 1 LYS HD3 H 1.719 0.03 2 7 1 1 LYS HE2 H 3.032 0.03 2 8 1 1 LYS HE3 H 3.032 0.03 2 9 1 1 LYS HG2 H 1.508 0.03 2 10 1 1 LYS HG3 H 1.508 0.03 2 11 1 1 LYS C C 174.545 0.3 1 12 1 1 LYS CA C 54.486 0.3 1 13 1 1 LYS CB C 32.598 0.3 1 14 1 1 LYS CD C 28.872 0.3 1 15 1 1 LYS CE C 42.003 0.3 1 16 1 1 LYS CG C 24.854 0.3 1 17 1 1 LYS N N 124.720 0.3 1 18 2 2 PRO HA H 4.481 0.03 1 19 2 2 PRO HB2 H 2.298 0.03 2 20 2 2 PRO HB3 H 1.909 0.03 2 21 2 2 PRO HD2 H 3.880 0.03 2 22 2 2 PRO HD3 H 3.658 0.03 2 23 2 2 PRO HG2 H 2.042 0.03 2 24 2 2 PRO HG3 H 2.042 0.03 2 25 2 2 PRO C C 176.996 0.3 1 26 2 2 PRO CA C 63.494 0.3 1 27 2 2 PRO CB C 32.161 0.3 1 28 2 2 PRO CD C 50.905 0.3 1 29 2 2 PRO CG C 27.587 0.3 1 30 3 3 VAL H H 8.229 0.03 1 31 3 3 VAL HA H 4.120 0.03 1 32 3 3 VAL HB H 2.081 0.03 1 33 3 3 VAL HG1 H 0.967 0.03 2 34 3 3 VAL HG2 H 0.967 0.03 2 35 3 3 VAL C C 176.376 0.3 1 36 3 3 VAL CA C 62.495 0.3 1 37 3 3 VAL CB C 33.131 0.3 1 38 3 3 VAL CG1 C 21.150 0.3 1 39 3 3 VAL N N 120.619 0.3 1 40 4 4 SER H H 8.285 0.03 1 41 4 4 SER HA H 4.475 0.03 1 42 4 4 SER HB2 H 3.852 0.03 2 43 4 4 SER HB3 H 3.852 0.03 2 44 4 4 SER C C 174.577 0.3 1 45 4 4 SER CA C 58.148 0.3 1 46 4 4 SER CB C 63.870 0.3 1 47 4 4 SER N N 119.138 0.3 1 48 5 5 LEU H H 8.276 0.03 1 49 5 5 LEU HA H 4.381 0.03 1 50 5 5 LEU HB2 H 1.622 0.03 2 51 5 5 LEU HB3 H 1.539 0.03 2 52 5 5 LEU HD1 H 0.928 0.03 2 53 5 5 LEU HD2 H 0.928 0.03 2 54 5 5 LEU HG H 1.623 0.03 1 55 5 5 LEU C C 177.341 0.3 1 56 5 5 LEU CA C 55.388 0.3 1 57 5 5 LEU CB C 42.650 0.3 1 58 5 5 LEU CD1 C 25.329 0.3 1 59 5 5 LEU CG C 27.529 0.3 1 60 5 5 LEU N N 124.775 0.3 1 61 6 6 SER H H 8.139 0.03 1 62 6 6 SER HA H 4.402 0.03 1 63 6 6 SER HB2 H 3.802 0.03 2 64 6 6 SER HB3 H 3.802 0.03 2 65 6 6 SER C C 174.189 0.3 1 66 6 6 SER CA C 58.433 0.3 1 67 6 6 SER CB C 63.870 0.3 1 68 6 6 SER N N 115.939 0.3 1 69 7 7 TYR H H 7.977 0.03 1 70 7 7 TYR HA H 4.565 0.03 1 71 7 7 TYR HB2 H 3.071 0.03 2 72 7 7 TYR HB3 H 2.933 0.03 2 73 7 7 TYR HD1 H 7.116 0.03 1 74 7 7 TYR HD2 H 7.116 0.03 1 75 7 7 TYR HE1 H 6.827 0.03 1 76 7 7 TYR HE2 H 6.827 0.03 1 77 7 7 TYR C C 175.520 0.3 1 78 7 7 TYR CA C 58.008 0.3 1 79 7 7 TYR CB C 38.956 0.3 1 80 7 7 TYR CD1 C 133.298 0.3 1 81 7 7 TYR CE1 C 118.337 0.3 1 82 7 7 TYR N N 121.982 0.3 1 83 8 8 ARG H H 8.140 0.03 1 84 8 8 ARG HA H 4.312 0.03 1 85 8 8 ARG HB2 H 1.804 0.03 2 86 8 8 ARG HB3 H 1.712 0.03 2 87 8 8 ARG HD2 H 3.170 0.03 2 88 8 8 ARG HD3 H 3.170 0.03 2 89 8 8 ARG HG2 H 1.546 0.03 2 90 8 8 ARG HG3 H 1.546 0.03 2 91 8 8 ARG C C 175.918 0.3 1 92 8 8 ARG CA C 56.428 0.3 1 93 8 8 ARG CB C 30.875 0.3 1 94 8 8 ARG CD C 43.485 0.3 1 95 8 8 ARG CG C 27.118 0.3 1 96 8 8 ARG N N 122.200 0.3 1 97 9 9 CYS H H 8.095 0.03 1 98 9 9 CYS HA H 4.972 0.03 1 99 9 9 CYS HB2 H 2.728 0.03 2 100 9 9 CYS HB3 H 3.254 0.03 2 101 9 9 CYS C C 173.615 0.3 1 102 9 9 CYS CA C 53.127 0.3 1 103 9 9 CYS CB C 40.218 0.3 1 104 9 9 CYS N N 120.940 0.3 1 105 10 10 PRO HA H 4.342 0.03 1 106 10 10 PRO HB2 H 2.305 0.03 2 107 10 10 PRO HB3 H 1.879 0.03 2 108 10 10 PRO HD2 H 3.874 0.03 2 109 10 10 PRO HD3 H 3.874 0.03 2 110 10 10 PRO HG2 H 2.050 0.03 2 111 10 10 PRO HG3 H 2.050 0.03 2 112 10 10 PRO C C 177.703 0.3 1 113 10 10 PRO CA C 64.859 0.3 1 114 10 10 PRO CB C 32.508 0.3 1 115 10 10 PRO CD C 51.278 0.3 1 116 10 10 PRO CG C 27.682 0.3 1 117 11 11 CYS H H 8.261 0.03 1 118 11 11 CYS HA H 4.853 0.03 1 119 11 11 CYS HB2 H 2.923 0.03 2 120 11 11 CYS HB3 H 2.817 0.03 2 121 11 11 CYS C C 174.202 0.3 1 122 11 11 CYS CA C 53.839 0.3 1 123 11 11 CYS CB C 39.603 0.3 1 124 11 11 CYS N N 114.145 0.3 1 125 12 12 ARG H H 8.243 0.03 1 126 12 12 ARG HA H 4.030 0.03 1 127 12 12 ARG HB2 H 1.572 0.03 2 128 12 12 ARG HB3 H 1.542 0.03 2 129 12 12 ARG HD2 H 3.006 0.03 2 130 12 12 ARG HD3 H 3.006 0.03 2 131 12 12 ARG HG2 H 1.314 0.03 2 132 12 12 ARG HG3 H 1.223 0.03 2 133 12 12 ARG C C 175.202 0.3 1 134 12 12 ARG CA C 57.293 0.3 1 135 12 12 ARG CB C 31.098 0.3 1 136 12 12 ARG CD C 43.350 0.3 1 137 12 12 ARG CG C 26.897 0.3 1 138 12 12 ARG N N 122.266 0.3 1 139 13 13 PHE H H 7.526 0.03 1 140 13 13 PHE HA H 4.547 0.03 1 141 13 13 PHE HB2 H 3.117 0.03 2 142 13 13 PHE HB3 H 2.839 0.03 2 143 13 13 PHE HD1 H 7.201 0.03 1 144 13 13 PHE HD2 H 7.201 0.03 1 145 13 13 PHE HE1 H 7.322 0.03 1 146 13 13 PHE HE2 H 7.322 0.03 1 147 13 13 PHE HZ H 7.308 0.03 1 148 13 13 PHE C C 174.226 0.3 1 149 13 13 PHE CA C 55.971 0.3 1 150 13 13 PHE CB C 41.059 0.3 1 151 13 13 PHE CD1 C 132.275 0.3 1 152 13 13 PHE CE1 C 132.754 0.3 1 153 13 13 PHE CZ C 129.771 0.3 1 154 13 13 PHE N N 116.037 0.3 1 155 14 14 PHE H H 8.301 0.03 1 156 14 14 PHE HA H 4.839 0.03 1 157 14 14 PHE HB2 H 2.785 0.03 2 158 14 14 PHE HB3 H 2.832 0.03 2 159 14 14 PHE HD1 H 7.016 0.03 1 160 14 14 PHE HD2 H 7.016 0.03 1 161 14 14 PHE HE1 H 7.316 0.03 1 162 14 14 PHE HE2 H 7.316 0.03 1 163 14 14 PHE HZ H 7.253 0.03 1 164 14 14 PHE C C 175.247 0.3 1 165 14 14 PHE CA C 55.800 0.3 1 166 14 14 PHE CB C 41.220 0.3 1 167 14 14 PHE CD1 C 132.047 0.3 1 168 14 14 PHE CE1 C 131.530 0.3 1 169 14 14 PHE CZ C 130.151 0.3 1 170 14 14 PHE N N 119.899 0.3 1 171 15 15 GLU H H 8.898 0.03 1 172 15 15 GLU HA H 4.579 0.03 1 173 15 15 GLU HB2 H 2.120 0.03 2 174 15 15 GLU HB3 H 2.003 0.03 2 175 15 15 GLU HG2 H 2.408 0.03 2 176 15 15 GLU HG3 H 2.286 0.03 2 177 15 15 GLU C C 176.747 0.3 1 178 15 15 GLU CA C 56.012 0.3 1 179 15 15 GLU CB C 31.042 0.3 1 180 15 15 GLU CG C 36.376 0.3 1 181 15 15 GLU N N 122.980 0.3 1 182 16 16 SER H H 8.758 0.03 1 183 16 16 SER HA H 4.761 0.03 1 184 16 16 SER HB2 H 3.914 0.03 2 185 16 16 SER HB3 H 3.732 0.03 2 186 16 16 SER C C 174.278 0.3 1 187 16 16 SER CA C 59.799 0.3 1 188 16 16 SER CB C 64.516 0.3 1 189 16 16 SER N N 119.326 0.3 1 190 17 17 HIS H H 9.042 0.03 1 191 17 17 HIS HA H 4.914 0.03 1 192 17 17 HIS HB2 H 3.410 0.03 2 193 17 17 HIS HB3 H 3.263 0.03 2 194 17 17 HIS HD2 H 7.363 0.03 1 195 17 17 HIS HE1 H 8.546 0.03 1 196 17 17 HIS C C 174.580 0.3 1 197 17 17 HIS CA C 56.240 0.3 1 198 17 17 HIS CB C 28.272 0.3 1 199 17 17 HIS CD2 C 119.956 0.3 1 200 17 17 HIS CE1 C 136.711 0.3 1 201 17 17 HIS N N 120.435 0.3 1 202 18 18 VAL H H 7.180 0.03 1 203 18 18 VAL HA H 4.248 0.03 1 204 18 18 VAL HB H 1.989 0.03 1 205 18 18 VAL HG1 H 0.945 0.03 2 206 18 18 VAL HG2 H 0.945 0.03 2 207 18 18 VAL C C 174.138 0.3 1 208 18 18 VAL CA C 61.605 0.3 1 209 18 18 VAL CB C 34.102 0.3 1 210 18 18 VAL CG1 C 21.812 0.3 1 211 18 18 VAL N N 119.564 0.3 1 212 19 19 ALA H H 8.567 0.03 1 213 19 19 ALA HA H 4.403 0.03 1 214 19 19 ALA HB H 1.342 0.03 1 215 19 19 ALA C C 177.514 0.3 1 216 19 19 ALA CA C 50.666 0.3 1 217 19 19 ALA CB C 19.660 0.3 1 218 19 19 ALA N N 131.408 0.3 1 219 20 20 ARG H H 7.785 0.03 1 220 20 20 ARG HA H 2.645 0.03 1 221 20 20 ARG HB2 H 0.364 0.03 2 222 20 20 ARG HB3 H 1.060 0.03 2 223 20 20 ARG HD2 H 2.732 0.03 2 224 20 20 ARG HD3 H 2.732 0.03 2 225 20 20 ARG HG2 H 1.114 0.03 2 226 20 20 ARG HG3 H 0.875 0.03 2 227 20 20 ARG C C 178.531 0.3 1 228 20 20 ARG CA C 59.389 0.3 1 229 20 20 ARG CB C 29.167 0.3 1 230 20 20 ARG CD C 43.800 0.3 1 231 20 20 ARG CG C 26.600 0.3 1 232 20 20 ARG N N 124.309 0.3 1 233 21 21 ALA H H 8.187 0.03 1 234 21 21 ALA HA H 4.055 0.03 1 235 21 21 ALA HB H 1.298 0.03 1 236 21 21 ALA C C 177.743 0.3 1 237 21 21 ALA CA C 53.809 0.3 1 238 21 21 ALA CB C 18.884 0.3 1 239 21 21 ALA N N 117.587 0.3 1 240 22 22 ASN H H 7.732 0.03 1 241 22 22 ASN HA H 4.972 0.03 1 242 22 22 ASN HB2 H 3.122 0.03 2 243 22 22 ASN HB3 H 2.716 0.03 2 244 22 22 ASN HD21 H 7.709 0.03 2 245 22 22 ASN HD22 H 7.082 0.03 2 246 22 22 ASN C C 174.889 0.3 1 247 22 22 ASN CA C 52.590 0.3 1 248 22 22 ASN CB C 40.335 0.3 1 249 22 22 ASN N N 112.657 0.3 1 250 22 22 ASN ND2 N 112.095 0.3 1 251 23 23 VAL H H 7.504 0.03 1 252 23 23 VAL HA H 4.225 0.03 1 253 23 23 VAL HB H 2.125 0.03 1 254 23 23 VAL HG1 H 0.925 0.03 2 255 23 23 VAL HG2 H 0.925 0.03 2 256 23 23 VAL C C 174.594 0.3 1 257 23 23 VAL CA C 63.226 0.3 1 258 23 23 VAL CB C 33.445 0.3 1 259 23 23 VAL CG1 C 21.924 0.3 1 260 23 23 VAL N N 119.899 0.3 1 261 24 24 LYS H H 9.311 0.03 1 262 24 24 LYS HA H 4.386 0.03 1 263 24 24 LYS HB2 H 1.679 0.03 2 264 24 24 LYS HB3 H 1.564 0.03 2 265 24 24 LYS HD2 H 1.719 0.03 2 266 24 24 LYS HD3 H 1.644 0.03 2 267 24 24 LYS HE2 H 2.994 0.03 2 268 24 24 LYS HE3 H 2.952 0.03 2 269 24 24 LYS HG2 H 1.343 0.03 2 270 24 24 LYS HG3 H 1.343 0.03 2 271 24 24 LYS C C 175.247 0.3 1 272 24 24 LYS CA C 57.300 0.3 1 273 24 24 LYS CB C 34.749 0.3 1 274 24 24 LYS CD C 29.834 0.3 1 275 24 24 LYS CE C 42.493 0.3 1 276 24 24 LYS CG C 25.042 0.3 1 277 24 24 LYS N N 126.485 0.3 1 278 25 25 ARG H H 7.574 0.03 1 279 25 25 ARG HA H 4.550 0.03 1 280 25 25 ARG HB2 H 1.887 0.03 2 281 25 25 ARG HB3 H 1.826 0.03 2 282 25 25 ARG HD2 H 3.251 0.03 2 283 25 25 ARG HD3 H 3.251 0.03 2 284 25 25 ARG HG2 H 1.597 0.03 2 285 25 25 ARG CA C 55.781 0.3 1 286 25 25 ARG CB C 33.455 0.3 1 287 25 25 ARG CD C 43.485 0.3 1 288 25 25 ARG CG C 26.984 0.3 1 289 25 25 ARG N N 115.858 0.3 1 290 26 26 LEU H H 8.575 0.03 1 291 26 26 LEU HA H 5.226 0.03 1 292 26 26 LEU HB2 H 1.529 0.03 2 293 26 26 LEU HB3 H 1.338 0.03 2 294 26 26 LEU HD1 H 0.694 0.03 2 295 26 26 LEU HD2 H 0.591 0.03 2 296 26 26 LEU HG H 1.475 0.03 1 297 26 26 LEU C C 175.514 0.3 1 298 26 26 LEU CA C 54.486 0.3 1 299 26 26 LEU CB C 46.074 0.3 1 300 26 26 LEU CD1 C 25.455 0.3 1 301 26 26 LEU CD2 C 26.013 0.3 1 302 26 26 LEU CG C 26.984 0.3 1 303 26 26 LEU N N 122.612 0.3 1 304 27 27 LYS H H 9.153 0.03 1 305 27 27 LYS HA H 4.590 0.03 1 306 27 27 LYS HB2 H 1.650 0.03 2 307 27 27 LYS HB3 H 1.718 0.03 2 308 27 27 LYS HD2 H 1.607 0.03 2 309 27 27 LYS HD3 H 1.607 0.03 2 310 27 27 LYS HE2 H 2.891 0.03 2 311 27 27 LYS HE3 H 2.891 0.03 2 312 27 27 LYS HG2 H 1.314 0.03 2 313 27 27 LYS HG3 H 1.253 0.03 2 314 27 27 LYS C C 173.758 0.3 1 315 27 27 LYS CA C 55.800 0.3 1 316 27 27 LYS CB C 36.800 0.3 1 317 27 27 LYS CD C 29.572 0.3 1 318 27 27 LYS CE C 42.230 0.3 1 319 27 27 LYS CG C 25.035 0.3 1 320 27 27 LYS N N 122.622 0.3 1 321 28 28 ILE H H 8.546 0.03 1 322 28 28 ILE HA H 4.683 0.03 1 323 28 28 ILE HB H 1.788 0.03 1 324 28 28 ILE HD1 H 0.824 0.03 1 325 28 28 ILE HG12 H 1.560 0.03 2 326 28 28 ILE HG13 H 1.103 0.03 2 327 28 28 ILE HG2 H 0.834 0.03 1 328 28 28 ILE C C 175.988 0.3 1 329 28 28 ILE CA C 60.200 0.3 1 330 28 28 ILE CB C 38.632 0.3 1 331 28 28 ILE CD1 C 13.809 0.3 1 332 28 28 ILE CG1 C 28.364 0.3 1 333 28 28 ILE CG2 C 18.166 0.3 1 334 28 28 ILE N N 123.610 0.3 1 335 29 29 LEU H H 8.953 0.03 1 336 29 29 LEU HA H 4.566 0.03 1 337 29 29 LEU HB2 H 1.574 0.03 2 338 29 29 LEU HB3 H 1.574 0.03 2 339 29 29 LEU HD1 H 0.805 0.03 2 340 29 29 LEU HD2 H 0.805 0.03 2 341 29 29 LEU HG H 1.549 0.03 1 342 29 29 LEU C C 176.005 0.3 1 343 29 29 LEU CA C 54.400 0.3 1 344 29 29 LEU CB C 43.800 0.3 1 345 29 29 LEU CD1 C 24.072 0.3 1 346 29 29 LEU CG C 26.984 0.3 1 347 29 29 LEU N N 128.891 0.3 1 348 30 30 ASN H H 8.709 0.03 1 349 30 30 ASN HA H 5.019 0.03 1 350 30 30 ASN HB2 H 2.792 0.03 2 351 30 30 ASN HB3 H 2.487 0.03 2 352 30 30 ASN HD21 H 7.477 0.03 2 353 30 30 ASN HD22 H 6.619 0.03 2 354 30 30 ASN C C 174.462 0.3 1 355 30 30 ASN CA C 52.413 0.3 1 356 30 30 ASN CB C 39.232 0.3 1 357 30 30 ASN N N 123.796 0.3 1 358 30 30 ASN ND2 N 111.117 0.3 1 359 31 31 THR H H 8.171 0.03 1 360 31 31 THR HA H 4.680 0.03 1 361 31 31 THR HB H 4.021 0.03 1 362 31 31 THR HG2 H 1.274 0.03 1 363 31 31 THR CA C 59.633 0.3 1 364 31 31 THR CB C 70.459 0.3 1 365 31 31 THR CG2 C 22.454 0.3 1 366 31 31 THR N N 119.128 0.3 1 367 32 32 PRO HA H 4.257 0.03 1 368 32 32 PRO HB2 H 2.282 0.03 2 369 32 32 PRO HB3 H 1.827 0.03 2 370 32 32 PRO HD2 H 3.709 0.03 2 371 32 32 PRO HD3 H 3.867 0.03 2 372 32 32 PRO HG2 H 2.067 0.03 2 373 32 32 PRO HG3 H 1.963 0.03 2 374 32 32 PRO C C 176.814 0.3 1 375 32 32 PRO CA C 64.445 0.3 1 376 32 32 PRO CB C 32.170 0.3 1 377 32 32 PRO CD C 51.346 0.3 1 378 32 32 PRO CG C 27.757 0.3 1 379 33 33 ASN H H 8.522 0.03 1 380 33 33 ASN HA H 4.404 0.03 1 381 33 33 ASN HB2 H 2.754 0.03 2 382 33 33 ASN HB3 H 2.798 0.03 2 383 33 33 ASN HD21 H 7.266 0.03 2 384 33 33 ASN HD22 H 6.874 0.03 2 385 33 33 ASN C C 174.344 0.3 1 386 33 33 ASN CA C 54.945 0.3 1 387 33 33 ASN CB C 38.122 0.3 1 388 33 33 ASN N N 112.878 0.3 1 389 33 33 ASN ND2 N 113.756 0.3 1 390 34 34 CYS H H 7.570 0.03 1 391 34 34 CYS HA H 4.912 0.03 1 392 34 34 CYS HB2 H 3.181 0.03 2 393 34 34 CYS HB3 H 2.938 0.03 2 394 34 34 CYS C C 173.880 0.3 1 395 34 34 CYS CA C 54.810 0.3 1 396 34 34 CYS CB C 44.780 0.3 1 397 34 34 CYS N N 116.393 0.3 1 398 35 35 ALA H H 8.438 0.03 1 399 35 35 ALA HA H 4.269 0.03 1 400 35 35 ALA HB H 1.448 0.03 1 401 35 35 ALA C C 176.677 0.3 1 402 35 35 ALA CA C 52.413 0.3 1 403 35 35 ALA CB C 19.214 0.3 1 404 35 35 ALA N N 124.720 0.3 1 405 36 36 LEU H H 8.017 0.03 1 406 36 36 LEU HA H 4.267 0.03 1 407 36 36 LEU HB2 H 1.463 0.03 2 408 36 36 LEU HB3 H 1.602 0.03 2 409 36 36 LEU HD1 H 0.855 0.03 2 410 36 36 LEU HD2 H 0.805 0.03 2 411 36 36 LEU HG H 1.575 0.03 1 412 36 36 LEU C C 176.194 0.3 1 413 36 36 LEU CA C 56.751 0.3 1 414 36 36 LEU CB C 42.838 0.3 1 415 36 36 LEU CD1 C 25.310 0.3 1 416 36 36 LEU CD2 C 25.366 0.3 1 417 36 36 LEU CG C 27.534 0.3 1 418 36 36 LEU N N 120.838 0.3 1 419 37 37 GLN H H 8.416 0.03 1 420 37 37 GLN HA H 4.665 0.03 1 421 37 37 GLN HB2 H 2.137 0.03 2 422 37 37 GLN HB3 H 2.050 0.03 2 423 37 37 GLN HE21 H 7.264 0.03 2 424 37 37 GLN HE22 H 6.595 0.03 2 425 37 37 GLN HG2 H 2.462 0.03 2 426 37 37 GLN HG3 H 2.404 0.03 2 427 37 37 GLN C C 173.581 0.3 1 428 37 37 GLN CA C 54.400 0.3 1 429 37 37 GLN CB C 32.461 0.3 1 430 37 37 GLN CG C 34.102 0.3 1 431 37 37 GLN N N 122.684 0.3 1 432 37 37 GLN NE2 N 110.257 0.3 1 433 38 38 ILE H H 9.378 0.03 1 434 38 38 ILE HA H 4.746 0.03 1 435 38 38 ILE HB H 1.861 0.03 1 436 38 38 ILE HD1 H 0.724 0.03 1 437 38 38 ILE HG12 H 1.463 0.03 2 438 38 38 ILE HG13 H 0.983 0.03 2 439 38 38 ILE HG2 H 0.708 0.03 1 440 38 38 ILE C C 174.547 0.3 1 441 38 38 ILE CA C 60.700 0.3 1 442 38 38 ILE CB C 38.899 0.3 1 443 38 38 ILE CD1 C 14.347 0.3 1 444 38 38 ILE CG1 C 27.584 0.3 1 445 38 38 ILE CG2 C 18.769 0.3 1 446 38 38 ILE N N 124.524 0.3 1 447 39 39 VAL H H 8.871 0.03 1 448 39 39 VAL HA H 5.080 0.03 1 449 39 39 VAL HB H 1.904 0.03 1 450 39 39 VAL HG1 H 0.871 0.03 2 451 39 39 VAL HG2 H 0.871 0.03 2 452 39 39 VAL C C 174.772 0.3 1 453 39 39 VAL CA C 60.111 0.3 1 454 39 39 VAL CB C 34.767 0.3 1 455 39 39 VAL CG1 C 20.789 0.3 1 456 39 39 VAL N N 124.272 0.3 1 457 40 40 ALA H H 9.245 0.03 1 458 40 40 ALA HA H 5.356 0.03 1 459 40 40 ALA HB H 1.320 0.03 1 460 40 40 ALA C C 175.955 0.3 1 461 40 40 ALA CA C 50.093 0.3 1 462 40 40 ALA CB C 24.063 0.3 1 463 40 40 ALA N N 125.037 0.3 1 464 41 41 ARG H H 8.336 0.03 1 465 41 41 ARG HA H 5.137 0.03 1 466 41 41 ARG HB2 H 1.703 0.03 2 467 41 41 ARG HB3 H 1.666 0.03 2 468 41 41 ARG HD2 H 3.089 0.03 2 469 41 41 ARG HD3 H 3.089 0.03 2 470 41 41 ARG HG2 H 1.560 0.03 2 471 41 41 ARG HG3 H 1.612 0.03 2 472 41 41 ARG C C 176.184 0.3 1 473 41 41 ARG CA C 53.900 0.3 1 474 41 41 ARG CB C 32.306 0.3 1 475 41 41 ARG CD C 43.136 0.3 1 476 41 41 ARG CG C 27.307 0.3 1 477 41 41 ARG N N 118.987 0.3 1 478 42 42 LEU H H 9.066 0.03 1 479 42 42 LEU HA H 5.008 0.03 1 480 42 42 LEU HB2 H 1.789 0.03 2 481 42 42 LEU HB3 H 2.226 0.03 2 482 42 42 LEU HD1 H 1.030 0.03 2 483 42 42 LEU HD2 H 0.796 0.03 2 484 42 42 LEU HG H 1.848 0.03 1 485 42 42 LEU C C 178.369 0.3 1 486 42 42 LEU CA C 54.329 0.3 1 487 42 42 LEU CB C 41.699 0.3 1 488 42 42 LEU CD1 C 26.006 0.3 1 489 42 42 LEU CD2 C 23.029 0.3 1 490 42 42 LEU CG C 27.111 0.3 1 491 42 42 LEU N N 126.217 0.3 1 492 43 43 LYS H H 8.498 0.03 1 493 43 43 LYS HA H 3.903 0.03 1 494 43 43 LYS HB2 H 1.906 0.03 2 495 43 43 LYS HB3 H 1.721 0.03 2 496 43 43 LYS HD2 H 1.749 0.03 2 497 43 43 LYS HD3 H 1.749 0.03 2 498 43 43 LYS HE2 H 2.971 0.03 2 499 43 43 LYS HE3 H 2.856 0.03 2 500 43 43 LYS HG2 H 1.316 0.03 2 501 43 43 LYS HG3 H 1.230 0.03 2 502 43 43 LYS CA C 59.340 0.3 1 503 43 43 LYS CB C 33.445 0.3 1 504 43 43 LYS CD C 29.883 0.3 1 505 43 43 LYS CE C 42.327 0.3 1 506 43 43 LYS CG C 26.938 0.3 1 507 43 43 LYS N N 120.063 0.3 1 508 44 44 ASN H H 8.677 0.03 1 509 44 44 ASN HA H 4.493 0.03 1 510 44 44 ASN HB2 H 2.974 0.03 2 511 44 44 ASN HB3 H 2.865 0.03 2 512 44 44 ASN HD21 H 7.595 0.03 2 513 44 44 ASN HD22 H 6.796 0.03 2 514 44 44 ASN C C 175.970 0.3 1 515 44 44 ASN CA C 55.457 0.3 1 516 44 44 ASN CB C 37.507 0.3 1 517 44 44 ASN N N 115.147 0.3 1 518 44 44 ASN ND2 N 112.400 0.3 1 519 45 45 ASN H H 7.641 0.03 1 520 45 45 ASN HA H 4.712 0.03 1 521 45 45 ASN HB2 H 3.005 0.03 2 522 45 45 ASN HB3 H 2.781 0.03 2 523 45 45 ASN HD21 H 7.458 0.03 2 524 45 45 ASN HD22 H 6.526 0.03 2 525 45 45 ASN C C 175.461 0.3 1 526 45 45 ASN CA C 52.769 0.3 1 527 45 45 ASN CB C 39.203 0.3 1 528 45 45 ASN N N 115.591 0.3 1 529 45 45 ASN ND2 N 109.979 0.3 1 530 46 46 ASN H H 7.977 0.03 1 531 46 46 ASN HA H 4.713 0.03 1 532 46 46 ASN HB2 H 3.140 0.03 2 533 46 46 ASN HB3 H 2.709 0.03 2 534 46 46 ASN HD21 H 7.567 0.03 2 535 46 46 ASN HD22 H 6.871 0.03 2 536 46 46 ASN C C 174.812 0.3 1 537 46 46 ASN CA C 54.491 0.3 1 538 46 46 ASN CB C 39.092 0.3 1 539 46 46 ASN N N 116.559 0.3 1 540 46 46 ASN ND2 N 113.088 0.3 1 541 47 47 ARG H H 7.895 0.03 1 542 47 47 ARG HA H 4.269 0.03 1 543 47 47 ARG HB2 H 1.729 0.03 2 544 47 47 ARG HB3 H 1.770 0.03 2 545 47 47 ARG HD2 H 3.221 0.03 2 546 47 47 ARG HD3 H 3.149 0.03 2 547 47 47 ARG HG2 H 1.580 0.03 2 548 47 47 ARG HG3 H 1.630 0.03 2 549 47 47 ARG C C 175.719 0.3 1 550 47 47 ARG CA C 57.084 0.3 1 551 47 47 ARG CB C 31.785 0.3 1 552 47 47 ARG CD C 43.818 0.3 1 553 47 47 ARG CG C 27.766 0.3 1 554 47 47 ARG N N 119.890 0.3 1 555 48 48 GLN H H 8.612 0.03 1 556 48 48 GLN HA H 5.299 0.03 1 557 48 48 GLN HB2 H 1.995 0.03 2 558 48 48 GLN HB3 H 1.873 0.03 2 559 48 48 GLN HE21 H 7.476 0.03 2 560 48 48 GLN HE22 H 6.820 0.03 2 561 48 48 GLN HG2 H 2.119 0.03 2 562 48 48 GLN HG3 H 2.209 0.03 2 563 48 48 GLN C C 175.697 0.3 1 564 48 48 GLN CA C 55.454 0.3 1 565 48 48 GLN CB C 30.953 0.3 1 566 48 48 GLN CG C 35.396 0.3 1 567 48 48 GLN N N 123.239 0.3 1 568 48 48 GLN NE2 N 111.657 0.3 1 569 49 49 VAL H H 9.018 0.03 1 570 49 49 VAL HA H 4.812 0.03 1 571 49 49 VAL HB H 2.203 0.03 1 572 49 49 VAL HG1 H 0.932 0.03 2 573 49 49 VAL HG2 H 0.835 0.03 2 574 49 49 VAL C C 174.561 0.3 1 575 49 49 VAL CA C 59.266 0.3 1 576 49 49 VAL CB C 35.845 0.3 1 577 49 49 VAL CG1 C 21.789 0.3 1 578 49 49 VAL CG2 C 18.876 0.3 1 579 49 49 VAL N N 119.411 0.3 1 580 50 50 CYS H H 8.855 0.03 1 581 50 50 CYS HA H 5.607 0.03 1 582 50 50 CYS HB2 H 3.733 0.03 2 583 50 50 CYS HB3 H 3.035 0.03 2 584 50 50 CYS C C 174.469 0.3 1 585 50 50 CYS CA C 56.751 0.3 1 586 50 50 CYS CB C 44.694 0.3 1 587 50 50 CYS N N 120.824 0.3 1 588 51 51 ILE H H 8.632 0.03 1 589 51 51 ILE HA H 4.571 0.03 1 590 51 51 ILE HB H 1.547 0.03 1 591 51 51 ILE HD1 H 0.691 0.03 1 592 51 51 ILE HG12 H 1.294 0.03 2 593 51 51 ILE HG13 H 1.104 0.03 2 594 51 51 ILE HG2 H 0.730 0.03 1 595 51 51 ILE C C 174.137 0.3 1 596 51 51 ILE CA C 59.671 0.3 1 597 51 51 ILE CB C 39.926 0.3 1 598 51 51 ILE CD1 C 13.146 0.3 1 599 51 51 ILE CG1 C 27.630 0.3 1 600 51 51 ILE CG2 C 18.290 0.3 1 601 51 51 ILE N N 122.518 0.3 1 602 52 52 ASP H H 7.716 0.03 1 603 52 52 ASP HA H 3.704 0.03 1 604 52 52 ASP HB2 H 2.261 0.03 2 605 52 52 ASP HB3 H 2.689 0.03 2 606 52 52 ASP CA C 51.578 0.3 1 607 52 52 ASP CB C 42.384 0.3 1 608 52 52 ASP N N 126.322 0.3 1 609 53 53 PRO HA H 4.046 0.03 1 610 53 53 PRO HB2 H 1.979 0.03 2 611 53 53 PRO HB3 H 1.832 0.03 2 612 53 53 PRO HD2 H 3.371 0.03 2 613 53 53 PRO HD3 H 3.678 0.03 2 614 53 53 PRO HG2 H 1.785 0.03 2 615 53 53 PRO HG3 H 1.841 0.03 2 616 53 53 PRO C C 176.274 0.3 1 617 53 53 PRO CA C 63.546 0.3 1 618 53 53 PRO CB C 32.272 0.3 1 619 53 53 PRO CD C 50.927 0.3 1 620 53 53 PRO CG C 27.303 0.3 1 621 54 54 LYS H H 8.043 0.03 1 622 54 54 LYS HA H 4.012 0.03 1 623 54 54 LYS HB2 H 1.741 0.03 2 624 54 54 LYS HB3 H 1.741 0.03 2 625 54 54 LYS HD2 H 1.668 0.03 2 626 54 54 LYS HD3 H 1.668 0.03 2 627 54 54 LYS HE2 H 3.000 0.03 2 628 54 54 LYS HE3 H 3.000 0.03 2 629 54 54 LYS HG2 H 1.334 0.03 2 630 54 54 LYS HG3 H 1.334 0.03 2 631 54 54 LYS C C 177.867 0.3 1 632 54 54 LYS CA C 56.428 0.3 1 633 54 54 LYS CB C 31.680 0.3 1 634 54 54 LYS CD C 28.756 0.3 1 635 54 54 LYS CE C 41.473 0.3 1 636 54 54 LYS CG C 25.035 0.3 1 637 54 54 LYS N N 114.968 0.3 1 638 55 55 LEU H H 7.195 0.03 1 639 55 55 LEU HA H 4.069 0.03 1 640 55 55 LEU HB2 H 1.068 0.03 2 641 55 55 LEU HB3 H 1.281 0.03 2 642 55 55 LEU HD1 H 1.070 0.03 2 643 55 55 LEU HD2 H 1.035 0.03 2 644 55 55 LEU HG H 1.818 0.03 1 645 55 55 LEU C C 179.221 0.3 1 646 55 55 LEU CA C 55.781 0.3 1 647 55 55 LEU CB C 41.739 0.3 1 648 55 55 LEU CD1 C 25.690 0.3 1 649 55 55 LEU CD2 C 23.386 0.3 1 650 55 55 LEU CG C 27.180 0.3 1 651 55 55 LEU N N 120.866 0.3 1 652 56 56 LYS H H 8.773 0.03 1 653 56 56 LYS HA H 3.951 0.03 1 654 56 56 LYS HB2 H 2.023 0.03 2 655 56 56 LYS HB3 H 2.023 0.03 2 656 56 56 LYS HD2 H 1.792 0.03 2 657 56 56 LYS HD3 H 1.792 0.03 2 658 56 56 LYS HE2 H 3.086 0.03 2 659 56 56 LYS HE3 H 3.086 0.03 2 660 56 56 LYS HG2 H 1.608 0.03 2 661 56 56 LYS HG3 H 1.548 0.03 2 662 56 56 LYS C C 179.161 0.3 1 663 56 56 LYS CA C 60.318 0.3 1 664 56 56 LYS CB C 32.100 0.3 1 665 56 56 LYS CD C 29.092 0.3 1 666 56 56 LYS CE C 42.327 0.3 1 667 56 56 LYS CG C 25.042 0.3 1 668 56 56 LYS N N 125.505 0.3 1 669 57 57 TRP H H 7.869 0.03 1 670 57 57 TRP HA H 4.663 0.03 1 671 57 57 TRP HB2 H 3.654 0.03 2 672 57 57 TRP HB3 H 3.316 0.03 2 673 57 57 TRP HD1 H 7.696 0.03 1 674 57 57 TRP HE1 H 10.316 0.03 1 675 57 57 TRP HE3 H 6.624 0.03 1 676 57 57 TRP HH2 H 6.688 0.03 1 677 57 57 TRP HZ2 H 6.986 0.03 1 678 57 57 TRP HZ3 H 7.370 0.03 1 679 57 57 TRP C C 178.642 0.3 1 680 57 57 TRP CA C 58.693 0.3 1 681 57 57 TRP CB C 27.954 0.3 1 682 57 57 TRP CD1 C 128.405 0.3 1 683 57 57 TRP CE3 C 121.713 0.3 1 684 57 57 TRP CH2 C 124.024 0.3 1 685 57 57 TRP CZ2 C 113.720 0.3 1 686 57 57 TRP CZ3 C 121.013 0.3 1 687 57 57 TRP N N 113.648 0.3 1 688 57 57 TRP NE1 N 130.632 0.3 1 689 58 58 ILE H H 6.333 0.03 1 690 58 58 ILE HA H 3.625 0.03 1 691 58 58 ILE HB H 1.378 0.03 1 692 58 58 ILE HD1 H 0.152 0.03 1 693 58 58 ILE HG12 H 0.595 0.03 2 694 58 58 ILE HG13 H -0.020 0.03 2 695 58 58 ILE HG2 H 0.603 0.03 1 696 58 58 ILE C C 177.104 0.3 1 697 58 58 ILE CA C 61.928 0.3 1 698 58 58 ILE CB C 36.043 0.3 1 699 58 58 ILE CD1 C 11.957 0.3 1 700 58 58 ILE CG1 C 27.624 0.3 1 701 58 58 ILE CG2 C 17.769 0.3 1 702 58 58 ILE N N 123.496 0.3 1 703 59 59 GLN H H 7.653 0.03 1 704 59 59 GLN HA H 3.865 0.03 1 705 59 59 GLN HB2 H 2.204 0.03 2 706 59 59 GLN HB3 H 2.204 0.03 2 707 59 59 GLN HE21 H 7.555 0.03 2 708 59 59 GLN HE22 H 6.746 0.03 2 709 59 59 GLN HG2 H 2.446 0.03 2 710 59 59 GLN HG3 H 2.372 0.03 2 711 59 59 GLN C C 178.933 0.3 1 712 59 59 GLN CA C 59.663 0.3 1 713 59 59 GLN CB C 27.972 0.3 1 714 59 59 GLN CG C 34.102 0.3 1 715 59 59 GLN N N 120.493 0.3 1 716 59 59 GLN NE2 N 112.913 0.3 1 717 60 60 GLU H H 8.078 0.03 1 718 60 60 GLU HA H 4.128 0.03 1 719 60 60 GLU HB2 H 2.244 0.03 2 720 60 60 GLU HB3 H 2.137 0.03 2 721 60 60 GLU HG2 H 2.487 0.03 2 722 60 60 GLU HG3 H 2.301 0.03 2 723 60 60 GLU C C 178.539 0.3 1 724 60 60 GLU CA C 59.340 0.3 1 725 60 60 GLU CB C 29.896 0.3 1 726 60 60 GLU CG C 36.691 0.3 1 727 60 60 GLU N N 118.009 0.3 1 728 61 61 TYR H H 8.040 0.03 1 729 61 61 TYR HA H 4.257 0.03 1 730 61 61 TYR HB2 H 3.400 0.03 2 731 61 61 TYR HB3 H 3.312 0.03 2 732 61 61 TYR HD1 H 7.117 0.03 1 733 61 61 TYR HD2 H 7.117 0.03 1 734 61 61 TYR HE1 H 6.828 0.03 1 735 61 61 TYR HE2 H 6.828 0.03 1 736 61 61 TYR C C 178.157 0.3 1 737 61 61 TYR CA C 61.605 0.3 1 738 61 61 TYR CB C 38.956 0.3 1 739 61 61 TYR CD1 C 132.955 0.3 1 740 61 61 TYR CE1 C 118.332 0.3 1 741 61 61 TYR N N 120.927 0.3 1 742 62 62 LEU H H 8.497 0.03 1 743 62 62 LEU HA H 3.926 0.03 1 744 62 62 LEU HB2 H 1.973 0.03 2 745 62 62 LEU HB3 H 1.464 0.03 2 746 62 62 LEU HD1 H 0.841 0.03 2 747 62 62 LEU HD2 H 0.824 0.03 2 748 62 62 LEU HG H 1.964 0.03 1 749 62 62 LEU C C 178.678 0.3 1 750 62 62 LEU CA C 58.040 0.3 1 751 62 62 LEU CB C 42.036 0.3 1 752 62 62 LEU CD1 C 23.237 0.3 1 753 62 62 LEU CD2 C 25.887 0.3 1 754 62 62 LEU CG C 26.984 0.3 1 755 62 62 LEU N N 118.747 0.3 1 756 63 63 GLU H H 7.927 0.03 1 757 63 63 GLU HA H 4.044 0.03 1 758 63 63 GLU HB2 H 2.203 0.03 2 759 63 63 GLU HB3 H 2.125 0.03 2 760 63 63 GLU HG2 H 2.449 0.03 2 761 63 63 GLU HG3 H 2.336 0.03 2 762 63 63 GLU C C 178.447 0.3 1 763 63 63 GLU CA C 59.340 0.3 1 764 63 63 GLU CB C 29.721 0.3 1 765 63 63 GLU CG C 36.502 0.3 1 766 63 63 GLU N N 118.201 0.3 1 767 64 64 LYS H H 7.672 0.03 1 768 64 64 LYS HA H 4.204 0.03 1 769 64 64 LYS HB2 H 1.884 0.03 2 770 64 64 LYS HB3 H 1.884 0.03 2 771 64 64 LYS HD2 H 1.709 0.03 2 772 64 64 LYS HD3 H 1.709 0.03 2 773 64 64 LYS HE2 H 3.000 0.03 2 774 64 64 LYS HE3 H 3.000 0.03 2 775 64 64 LYS HG2 H 1.489 0.03 2 776 64 64 LYS HG3 H 1.597 0.03 2 777 64 64 LYS C C 177.941 0.3 1 778 64 64 LYS CA C 58.046 0.3 1 779 64 64 LYS CB C 32.620 0.3 1 780 64 64 LYS CD C 29.243 0.3 1 781 64 64 LYS CE C 42.340 0.3 1 782 64 64 LYS CG C 25.690 0.3 1 783 64 64 LYS N N 117.493 0.3 1 784 65 65 ALA H H 7.994 0.03 1 785 65 65 ALA HA H 4.135 0.03 1 786 65 65 ALA HB H 1.253 0.03 1 787 65 65 ALA C C 178.624 0.3 1 788 65 65 ALA CA C 54.160 0.3 1 789 65 65 ALA CB C 19.082 0.3 1 790 65 65 ALA N N 120.861 0.3 1 791 66 66 LEU H H 7.801 0.03 1 792 66 66 LEU HA H 4.352 0.03 1 793 66 66 LEU HB2 H 1.779 0.03 2 794 66 66 LEU HB3 H 1.683 0.03 2 795 66 66 LEU HD1 H 0.850 0.03 2 796 66 66 LEU HD2 H 0.850 0.03 2 797 66 66 LEU HG H 1.788 0.03 1 798 66 66 LEU CA C 55.900 0.3 1 799 66 66 LEU CB C 42.500 0.3 1 800 66 66 LEU CD1 C 23.740 0.3 1 801 66 66 LEU CG C 27.178 0.3 1 802 66 66 LEU N N 115.905 0.3 1 803 67 67 ASN H H 7.766 0.03 1 804 67 67 ASN HA H 4.892 0.03 1 805 67 67 ASN HB2 H 2.943 0.03 2 806 67 67 ASN HB3 H 2.807 0.03 2 807 67 67 ASN HD21 H 7.712 0.03 2 808 67 67 ASN HD22 H 7.074 0.03 2 809 67 67 ASN C C 174.039 0.3 1 810 67 67 ASN CA C 53.434 0.3 1 811 67 67 ASN CB C 40.250 0.3 1 812 67 67 ASN N N 118.066 0.3 1 813 67 67 ASN ND2 N 113.408 0.3 1 814 68 68 LYS H H 7.654 0.03 1 815 68 68 LYS HA H 4.190 0.03 1 816 68 68 LYS HB2 H 1.881 0.03 2 817 68 68 LYS HB3 H 1.787 0.03 2 818 68 68 LYS HD2 H 1.727 0.03 2 819 68 68 LYS HD3 H 1.727 0.03 2 820 68 68 LYS HE2 H 3.033 0.03 2 821 68 68 LYS HE3 H 3.033 0.03 2 822 68 68 LYS HG2 H 1.442 0.03 2 823 68 68 LYS HG3 H 1.442 0.03 2 824 68 68 LYS C C 181.391 0.3 1 825 68 68 LYS CA C 57.899 0.3 1 826 68 68 LYS CB C 33.781 0.3 1 827 68 68 LYS CD C 29.243 0.3 1 828 68 68 LYS CE C 42.327 0.3 1 829 68 68 LYS CG C 24.819 0.3 1 830 68 68 LYS N N 126.322 0.3 1 stop_ save_