data_15215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the alternative conformation of XCL1/Lymphotactin ; _BMRB_accession_number 15215 _BMRB_flat_file_name bmr15215.str _Entry_type original _Submission_date 2007-04-17 _Accession_date 2007-04-17 _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 Tuinstra R. L. . 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" 373 "13C chemical shifts" 344 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-29 original author . stop_ _Original_release_date 2007-10-29 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'An engineered second disulfide bond restricts lymphotactin/XCL1 to a chemokine-like conformation with XCR1 agonist activity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17302442 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tuinstra R. L. . 2 Peterson F. C. . 3 Elgin E. S. . 4 Pelzek A. J. . 5 Volkman B. F. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 10 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2564 _Page_last 2573 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name XCL1/Lymphotactin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label XCL1 $XCL1 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_XCL1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XCL1 _Molecular_mass 10289.896 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; VGSEVSDKRTCVSLTTQRLP VSRIKTYTITEGSLRAVIFI TKRGLKVCADPQATWVRDVV RSMDRKSNTRNNMIQTKPTG TQQSTNTAVTLTG ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLY 3 SER 4 GLU 5 VAL 6 SER 7 ASP 8 LYS 9 ARG 10 THR 11 CYS 12 VAL 13 SER 14 LEU 15 THR 16 THR 17 GLN 18 ARG 19 LEU 20 PRO 21 VAL 22 SER 23 ARG 24 ILE 25 LYS 26 THR 27 TYR 28 THR 29 ILE 30 THR 31 GLU 32 GLY 33 SER 34 LEU 35 ARG 36 ALA 37 VAL 38 ILE 39 PHE 40 ILE 41 THR 42 LYS 43 ARG 44 GLY 45 LEU 46 LYS 47 VAL 48 CYS 49 ALA 50 ASP 51 PRO 52 GLN 53 ALA 54 THR 55 TRP 56 VAL 57 ARG 58 ASP 59 VAL 60 VAL 61 ARG 62 SER 63 MET 64 ASP 65 ARG 66 LYS 67 SER 68 ASN 69 THR 70 ARG 71 ASN 72 ASN 73 MET 74 ILE 75 GLN 76 THR 77 LYS 78 PRO 79 THR 80 GLY 81 THR 82 GLN 83 GLN 84 SER 85 THR 86 ASN 87 THR 88 ALA 89 VAL 90 THR 91 LEU 92 THR 93 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 15110 Lymphotactin 98.92 92 97.83 97.83 2.43e-56 BMRB 25693 XCL1 100.00 93 97.85 97.85 8.79e-57 PDB 1J8I "Solution Structure Of Human Lymphotactin" 98.92 93 100.00 100.00 7.57e-58 PDB 1J9O "Solution Structure Of Human Lymphotactin" 98.92 93 100.00 100.00 7.57e-58 PDB 2HDM "Solution Structure Of V21cV59C LYMPHOTACTINXCL1" 98.92 92 97.83 97.83 2.43e-56 PDB 2JP1 "Solution Structure Of The Alternative Conformation Of Xcl1LYMPHOTACTIN" 100.00 93 100.00 100.00 2.00e-58 PDB 2N54 "Solution Structure Of A Disulfide Stabilized Xcl1 Dimer" 100.00 93 97.85 97.85 8.79e-57 PDB 2NYZ "Viral Chemokine Binding Protein M3 From Murine Gammaherpesvirus68 In Complex With The C- Chemokine Xcl1" 100.00 93 100.00 100.00 2.00e-58 DBJ BAA07825 "cytokine [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 DBJ BAA09858 "SCM-1beta precursor [Homo sapiens]" 100.00 114 97.85 98.92 3.76e-57 DBJ BAA09859 "SCM-1alpha precursor [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 DBJ BAJ20778 "chemokine (C motif) ligand 2 [synthetic construct]" 100.00 114 97.85 98.92 3.76e-57 EMBL CAA60198 "CD8+T cell specific protein [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 GB AAC50164 "lymphotactin precursor [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 GB AAH69360 "Chemokine (C motif) ligand 2 [Homo sapiens]" 100.00 114 97.85 98.92 3.76e-57 GB AAH69817 "Chemokine (C motif) ligand 1 [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 GB AAH70308 "Chemokine (C motif) ligand 2 [Homo sapiens]" 100.00 114 97.85 98.92 3.76e-57 GB AAH70309 "Chemokine (C motif) ligand 1 [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 REF NP_002986 "lymphotactin precursor [Homo sapiens]" 100.00 114 100.00 100.00 1.60e-58 REF NP_003166 "cytokine SCM-1 beta precursor [Homo sapiens]" 100.00 114 97.85 98.92 3.76e-57 REF XP_003824662 "PREDICTED: lymphotactin [Pan paniscus]" 100.00 114 100.00 100.00 2.37e-58 REF XP_004027907 "PREDICTED: lymphotactin-like [Gorilla gorilla gorilla]" 100.00 114 100.00 100.00 2.37e-58 REF XP_009436138 "PREDICTED: lymphotactin [Pan troglodytes]" 100.00 114 100.00 100.00 2.37e-58 SP P47992 "RecName: Full=Lymphotactin; AltName: Full=ATAC; AltName: Full=C motif chemokine 1; AltName: Full=Cytokine SCM-1; AltName: Full=" 100.00 114 100.00 100.00 1.60e-58 SP Q9UBD3 "RecName: Full=Cytokine SCM-1 beta; AltName: Full=C motif chemokine 2; AltName: Full=XC chemokine ligand 2; Flags: Precursor" 100.00 114 97.85 98.92 3.76e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $XCL1 Human 9606 Eukaryota Metazoa Homo sapiens XCL1 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 $XCL1 '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 '1.0 mM XCL1 U-15N/13C, 20 mM sodium phosphate' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XCL1 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.6 mM XCL1 U-15N/13C, 0.6 mM XCL1 unlabeled, 20 mM sodium phosphate' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XCL1 0.6 mM '[U-100% 13C; U-100% 15N]' $XCL1 0.6 mM 'natural abundance' 'sodium phosphate' 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_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 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-F1-filtered_13C-F3-separateded_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-F1-filtered 13C-F3-separateded NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 22 . mM pH 6.0 . pH pressure 1 . atm temperature 313 . 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-F1-filtered 13C-F3-separateded NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name XCL1 _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 VAL HA H 3.794 0.020 1 2 1 1 VAL HB H 2.180 0.020 1 3 1 1 VAL HG1 H 1.008 0.020 2 4 1 1 VAL CA C 62.000 0.1 1 5 1 1 VAL CB C 32.880 0.1 1 6 1 1 VAL CG1 C 19.871 0.1 1 7 2 2 GLY HA2 H 4.053 0.020 1 8 2 2 GLY HA3 H 4.053 0.020 1 9 2 2 GLY C C 173.916 0.1 1 10 2 2 GLY CA C 45.426 0.1 1 11 3 3 SER H H 8.302 0.020 1 12 3 3 SER C C 174.533 0.1 1 13 3 3 SER CA C 58.433 0.1 1 14 3 3 SER CB C 63.896 0.1 1 15 3 3 SER N N 116.043 0.1 1 16 4 4 GLU H H 8.490 0.020 1 17 4 4 GLU HA H 4.312 0.020 1 18 4 4 GLU HB2 H 2.013 0.020 2 19 4 4 GLU HB3 H 1.930 0.020 2 20 4 4 GLU HG2 H 2.234 0.020 1 21 4 4 GLU HG3 H 2.234 0.020 1 22 4 4 GLU C C 176.520 0.1 1 23 4 4 GLU CA C 57.075 0.1 1 24 4 4 GLU CB C 30.291 0.1 1 25 4 4 GLU CG C 36.367 0.1 1 26 4 4 GLU N N 122.854 0.1 1 27 5 5 VAL H H 8.093 0.020 1 28 5 5 VAL HA H 4.151 0.020 1 29 5 5 VAL HB H 2.036 0.020 1 30 5 5 VAL HG1 H 0.914 0.020 2 31 5 5 VAL C C 176.155 0.1 1 32 5 5 VAL CA C 62.489 0.1 1 33 5 5 VAL CB C 32.808 0.1 1 34 5 5 VAL CG1 C 21.165 0.1 1 35 5 5 VAL CG2 C 20.773 0.1 1 36 5 5 VAL N N 120.323 0.1 1 37 6 6 SER H H 8.226 0.020 1 38 6 6 SER HA H 4.443 0.020 1 39 6 6 SER HB2 H 3.847 0.020 1 40 6 6 SER HB3 H 3.847 0.020 1 41 6 6 SER C C 174.327 0.1 1 42 6 6 SER CA C 58.369 0.1 1 43 6 6 SER CB C 63.546 0.1 1 44 6 6 SER N N 118.840 0.1 1 45 7 7 ASP H H 8.243 0.020 1 46 7 7 ASP HA H 4.619 0.020 1 47 7 7 ASP HB2 H 2.621 0.020 1 48 7 7 ASP HB3 H 2.621 0.020 1 49 7 7 ASP C C 176.086 0.1 1 50 7 7 ASP CA C 54.486 0.1 1 51 7 7 ASP CB C 41.544 0.1 1 52 7 7 ASP N N 122.694 0.1 1 53 8 8 LYS H H 8.145 0.020 1 54 8 8 LYS HA H 4.361 0.020 1 55 8 8 LYS HB2 H 1.856 0.020 2 56 8 8 LYS HB3 H 1.761 0.020 2 57 8 8 LYS HG2 H 1.417 0.020 1 58 8 8 LYS HG3 H 1.417 0.020 1 59 8 8 LYS HD2 H 1.641 0.020 1 60 8 8 LYS HD3 H 1.641 0.020 1 61 8 8 LYS HE2 H 3.172 0.020 1 62 8 8 LYS HE3 H 3.172 0.020 1 63 8 8 LYS C C 176.429 0.1 1 64 8 8 LYS CA C 56.104 0.1 1 65 8 8 LYS CB C 30.543 0.1 1 66 8 8 LYS CD C 26.984 0.1 1 67 8 8 LYS CE C 43.485 0.1 1 68 8 8 LYS N N 120.696 0.1 1 69 9 9 ARG H H 8.262 0.020 1 70 9 9 ARG HA H 4.554 0.020 1 71 9 9 ARG HB2 H 1.860 0.020 1 72 9 9 ARG HB3 H 1.860 0.020 1 73 9 9 ARG HG2 H 1.632 0.020 1 74 9 9 ARG HG3 H 1.632 0.020 1 75 9 9 ARG HD2 H 3.145 0.020 1 76 9 9 ARG HD3 H 3.145 0.020 1 77 9 9 ARG C C 176.132 0.1 1 78 9 9 ARG CA C 56.499 0.1 1 79 9 9 ARG CB C 31.585 0.1 1 80 9 9 ARG CG C 27.703 0.1 1 81 9 9 ARG CD C 43.881 0.1 1 82 9 9 ARG N N 121.821 0.1 1 83 10 10 THR H H 8.367 0.020 1 84 10 10 THR HA H 4.586 0.020 1 85 10 10 THR HB H 4.228 0.020 1 86 10 10 THR HG2 H 1.209 0.020 1 87 10 10 THR C C 173.802 0.1 1 88 10 10 THR CA C 62.000 0.1 1 89 10 10 THR CB C 69.760 0.1 1 90 10 10 THR CG2 C 21.561 0.1 1 91 10 10 THR N N 117.841 0.1 1 92 11 11 CYS H H 8.360 0.020 1 93 11 11 CYS HA H 6.069 0.020 1 94 11 11 CYS HB2 H 3.116 0.020 2 95 11 11 CYS HB3 H 2.686 0.020 2 96 11 11 CYS C C 173.687 0.1 1 97 11 11 CYS CA C 55.428 0.1 1 98 11 11 CYS CB C 49.956 0.1 1 99 11 11 CYS N N 121.176 0.1 1 100 12 12 VAL H H 9.119 0.020 1 101 12 12 VAL HA H 4.637 0.020 1 102 12 12 VAL HB H 2.021 0.020 1 103 12 12 VAL HG1 H 0.828 0.020 2 104 12 12 VAL C C 173.893 0.1 1 105 12 12 VAL CA C 60.387 0.1 1 106 12 12 VAL CB C 35.468 0.1 1 107 12 12 VAL CG1 C 20.266 0.1 1 108 12 12 VAL N N 118.024 0.1 1 109 13 13 SER H H 8.512 0.020 1 110 13 13 SER HA H 5.275 0.020 1 111 13 13 SER HB2 H 3.697 0.020 1 112 13 13 SER HB3 H 3.697 0.020 1 113 13 13 SER C C 172.591 0.1 1 114 13 13 SER CA C 57.782 0.1 1 115 13 13 SER CB C 65.805 0.1 1 116 13 13 SER N N 118.270 0.1 1 117 14 14 LEU H H 8.896 0.020 1 118 14 14 LEU HA H 4.656 0.020 1 119 14 14 LEU HB2 H 1.645 0.020 2 120 14 14 LEU HB3 H 1.288 0.020 2 121 14 14 LEU HG H 1.447 0.020 1 122 14 14 LEU HD1 H 0.801 0.020 2 123 14 14 LEU HD2 H 0.725 0.020 2 124 14 14 LEU C C 175.766 0.1 1 125 14 14 LEU CA C 54.493 0.1 1 126 14 14 LEU CB C 45.103 0.1 1 127 14 14 LEU N N 125.549 0.1 1 128 15 15 THR H H 7.961 0.020 1 129 15 15 THR HA H 4.694 0.020 1 130 15 15 THR HB H 4.194 0.020 1 131 15 15 THR HG2 H 1.210 0.020 1 132 15 15 THR C C 174.167 0.1 1 133 15 15 THR CA C 62.225 0.1 1 134 15 15 THR N N 119.411 0.1 1 135 16 16 THR H H 8.085 0.020 1 136 16 16 THR HA H 4.636 0.020 1 137 16 16 THR HB H 4.365 0.020 1 138 16 16 THR HG2 H 1.033 0.020 1 139 16 16 THR C C 174.601 0.1 1 140 16 16 THR CA C 60.752 0.1 1 141 16 16 THR CB C 70.730 0.1 1 142 16 16 THR CG2 C 20.914 0.1 1 143 16 16 THR N N 116.177 0.1 1 144 17 17 GLN H H 8.126 0.020 1 145 17 17 GLN HA H 4.627 0.020 1 146 17 17 GLN HB2 H 2.110 0.020 2 147 17 17 GLN HB3 H 1.969 0.020 2 148 17 17 GLN HG2 H 2.340 0.020 1 149 17 17 GLN HG3 H 2.340 0.020 1 150 17 17 GLN C C 174.944 0.1 1 151 17 17 GLN CA C 56.167 0.1 1 152 17 17 GLN CB C 29.644 0.1 1 153 17 17 GLN CG C 33.850 0.1 1 154 17 17 GLN N N 119.442 0.1 1 155 18 18 ARG H H 8.126 0.020 1 156 18 18 ARG HA H 4.342 0.020 1 157 18 18 ARG HB2 H 1.761 0.020 1 158 18 18 ARG HB3 H 1.761 0.020 1 159 18 18 ARG HG2 H 1.036 0.020 1 160 18 18 ARG HG3 H 1.036 0.020 1 161 18 18 ARG HD2 H 3.151 0.020 1 162 18 18 ARG HD3 H 3.151 0.020 1 163 18 18 ARG C C 176.223 0.1 1 164 18 18 ARG CA C 56.751 0.1 1 165 18 18 ARG CB C 30.543 0.1 1 166 18 18 ARG CD C 43.485 0.1 1 167 18 18 ARG N N 119.839 0.1 1 168 19 19 LEU H H 8.534 0.020 1 169 19 19 LEU HA H 4.815 0.020 1 170 19 19 LEU HB2 H 1.868 0.020 2 171 19 19 LEU HB3 H 1.229 0.020 2 172 19 19 LEU HG H 1.742 0.020 1 173 19 19 LEU HD1 H 0.920 0.020 2 174 19 19 LEU HD2 H 0.817 0.020 2 175 19 19 LEU CA C 52.221 0.1 1 176 19 19 LEU CB C 43.485 0.1 1 177 19 19 LEU CG C 26.984 0.1 1 178 19 19 LEU CD1 C 25.366 0.1 1 179 19 19 LEU CD2 C 23.424 0.1 1 180 19 19 LEU N N 125.977 0.1 1 181 20 20 PRO HA H 4.658 0.020 1 182 20 20 PRO HG2 H 2.062 0.020 2 183 20 20 PRO HG3 H 1.948 0.020 2 184 20 20 PRO HD2 H 3.750 0.020 2 185 20 20 PRO HD3 H 3.511 0.020 2 186 20 20 PRO C C 175.629 0.1 1 187 20 20 PRO CA C 63.584 0.1 1 188 20 20 PRO CG C 27.379 0.1 1 189 20 20 PRO CD C 50.604 0.1 1 190 21 21 VAL H H 7.741 0.020 1 191 21 21 VAL HA H 4.303 0.020 1 192 21 21 VAL HB H 1.963 0.020 1 193 21 21 VAL HG1 H 0.782 0.020 2 194 21 21 VAL HG2 H 0.677 0.020 2 195 21 21 VAL CA C 60.957 0.1 1 196 21 21 VAL CB C 34.426 0.1 1 197 21 21 VAL CG1 C 21.812 0.1 1 198 21 21 VAL CG2 C 19.871 0.1 1 199 21 21 VAL N N 119.268 0.1 1 200 22 22 SER C C 174.099 0.1 1 201 22 22 SER CA C 59.068 0.1 1 202 23 23 ARG H H 7.716 0.020 1 203 23 23 ARG HA H 4.476 0.020 1 204 23 23 ARG HB2 H 1.879 0.020 2 205 23 23 ARG HB3 H 1.736 0.020 2 206 23 23 ARG HG2 H 1.546 0.020 1 207 23 23 ARG HG3 H 1.546 0.020 1 208 23 23 ARG HD2 H 3.172 0.020 1 209 23 23 ARG HD3 H 3.172 0.020 1 210 23 23 ARG C C 174.258 0.1 1 211 23 23 ARG CA C 54.882 0.1 1 212 23 23 ARG CB C 31.909 0.1 1 213 23 23 ARG CG C 26.732 0.1 1 214 23 23 ARG CD C 43.557 0.1 1 215 23 23 ARG N N 120.206 0.1 1 216 24 24 ILE H H 8.008 0.020 1 217 24 24 ILE HA H 4.297 0.020 1 218 24 24 ILE HB H 1.771 0.020 1 219 24 24 ILE HG12 H 1.642 0.020 2 220 24 24 ILE HG13 H 1.073 0.020 2 221 24 24 ILE HG2 H 0.913 0.020 1 222 24 24 ILE HD1 H 0.852 0.020 1 223 24 24 ILE C C 175.858 0.1 1 224 24 24 ILE CA C 62.252 0.1 1 225 24 24 ILE CB C 39.279 0.1 1 226 24 24 ILE CG1 C 28.600 0.1 1 227 24 24 ILE CG2 C 17.590 0.1 1 228 24 24 ILE CD1 C 14.047 0.1 1 229 24 24 ILE N N 120.553 0.1 1 230 25 25 LYS H H 8.373 0.020 1 231 25 25 LYS HA H 4.644 0.020 1 232 25 25 LYS HB2 H 1.691 0.020 1 233 25 25 LYS HB3 H 1.691 0.020 1 234 25 25 LYS HG2 H 0.846 0.020 1 235 25 25 LYS HG3 H 0.846 0.020 1 236 25 25 LYS HD2 H 1.639 0.020 1 237 25 25 LYS HD3 H 1.639 0.020 1 238 25 25 LYS HE2 H 2.906 0.020 1 239 25 25 LYS HE3 H 2.906 0.020 1 240 25 25 LYS C C 174.875 0.1 1 241 25 25 LYS CA C 54.882 0.1 1 242 25 25 LYS CB C 35.720 0.1 1 243 25 25 LYS CG C 24.791 0.1 1 244 25 25 LYS CD C 28.997 0.1 1 245 25 25 LYS CE C 41.939 0.1 1 246 25 25 LYS N N 127.119 0.1 1 247 26 26 THR H H 7.969 0.020 1 248 26 26 THR HA H 5.299 0.020 1 249 26 26 THR HB H 3.657 0.020 1 250 26 26 THR HG2 H 0.754 0.020 1 251 26 26 THR C C 173.550 0.1 1 252 26 26 THR CA C 60.382 0.1 1 253 26 26 THR CB C 71.610 0.1 1 254 26 26 THR CG2 C 22.090 0.1 1 255 26 26 THR N N 115.385 0.1 1 256 27 27 TYR H H 8.851 0.020 1 257 27 27 TYR HA H 4.797 0.020 1 258 27 27 TYR HB2 H 2.833 0.020 2 259 27 27 TYR HB3 H 2.556 0.020 2 260 27 27 TYR HD1 H 6.873 0.020 1 261 27 27 TYR HD2 H 6.873 0.020 1 262 27 27 TYR HE1 H 6.643 0.020 1 263 27 27 TYR HE2 H 6.643 0.020 1 264 27 27 TYR C C 174.350 0.1 1 265 27 27 TYR CA C 57.075 0.1 1 266 27 27 TYR CB C 41.939 0.1 1 267 27 27 TYR CD1 C 133.121 0.1 1 268 27 27 TYR CE1 C 118.303 0.1 1 269 27 27 TYR N N 123.550 0.1 1 270 28 28 THR H H 8.440 0.020 1 271 28 28 THR HA H 4.927 0.020 1 272 28 28 THR HB H 3.882 0.020 1 273 28 28 THR HG2 H 0.989 0.020 1 274 28 28 THR C C 173.550 0.1 1 275 28 28 THR CA C 61.621 0.1 1 276 28 28 THR CB C 70.658 0.1 1 277 28 28 THR CG2 C 21.561 0.1 1 278 28 28 THR N N 116.878 0.1 1 279 29 29 ILE H H 8.854 0.020 1 280 29 29 ILE HA H 4.245 0.020 1 281 29 29 ILE HB H 1.392 0.020 1 282 29 29 ILE HG12 H 1.129 0.020 2 283 29 29 ILE HG13 H 0.650 0.020 2 284 29 29 ILE HG2 H 0.470 0.020 1 285 29 29 ILE HD1 H 0.347 0.020 1 286 29 29 ILE C C 174.464 0.1 1 287 29 29 ILE CA C 60.310 0.1 1 288 29 29 ILE CB C 41.544 0.1 1 289 29 29 ILE CG1 C 27.307 0.1 1 290 29 29 ILE CG2 C 17.606 0.1 1 291 29 29 ILE CD1 C 14.090 0.1 1 292 29 29 ILE N N 125.787 0.1 1 293 30 30 THR H H 8.375 0.020 1 294 30 30 THR HA H 5.023 0.020 1 295 30 30 THR HB H 4.001 0.020 1 296 30 30 THR HG2 H 1.073 0.020 1 297 30 30 THR C C 173.916 0.1 1 298 30 30 THR CA C 60.444 0.1 1 299 30 30 THR CB C 70.982 0.1 1 300 30 30 THR CG2 C 21.884 0.1 1 301 30 30 THR N N 120.267 0.1 1 302 31 31 GLU H H 8.482 0.020 1 303 31 31 GLU HA H 4.545 0.020 1 304 31 31 GLU HB2 H 1.858 0.020 1 305 31 31 GLU HB3 H 1.858 0.020 1 306 31 31 GLU HG2 H 2.154 0.020 2 307 31 31 GLU HG3 H 2.015 0.020 2 308 31 31 GLU C C 175.584 0.1 1 309 31 31 GLU CA C 54.876 0.1 1 310 31 31 GLU CB C 31.262 0.1 1 311 31 31 GLU CG C 35.792 0.1 1 312 31 31 GLU N N 126.489 0.1 1 313 32 32 GLY H H 8.907 0.020 1 314 32 32 GLY HA2 H 3.967 0.020 2 315 32 32 GLY HA3 H 3.636 0.020 2 316 32 32 GLY C C 174.921 0.1 1 317 32 32 GLY CA C 47.690 0.1 1 318 32 32 GLY N N 116.180 0.1 1 319 33 33 SER H H 8.531 0.020 1 320 33 33 SER HA H 4.333 0.020 1 321 33 33 SER C C 173.482 0.1 1 322 33 33 SER CA C 59.340 0.1 1 323 33 33 SER CB C 62.228 0.1 1 324 33 33 SER N N 121.325 0.1 1 325 34 34 LEU H H 8.080 0.020 1 326 34 34 LEU HA H 4.472 0.020 1 327 34 34 LEU HB2 H 2.067 0.020 2 328 34 34 LEU HB3 H 1.443 0.020 2 329 34 34 LEU HG H 0.782 0.020 1 330 34 34 LEU HD1 H 0.851 0.020 2 331 34 34 LEU HD2 H 0.825 0.020 2 332 34 34 LEU C C 174.761 0.1 1 333 34 34 LEU CA C 54.882 0.1 1 334 34 34 LEU CB C 43.485 0.1 1 335 34 34 LEU CG C 26.408 0.1 1 336 34 34 LEU CD1 C 24.467 0.1 1 337 34 34 LEU CD2 C 24.719 0.1 1 338 34 34 LEU N N 124.562 0.1 1 339 35 35 ARG H H 8.217 0.020 1 340 35 35 ARG HA H 5.047 0.020 1 341 35 35 ARG HB2 H 1.726 0.020 2 342 35 35 ARG HB3 H 1.594 0.020 2 343 35 35 ARG HG2 H 1.456 0.020 2 344 35 35 ARG HG3 H 1.361 0.020 2 345 35 35 ARG HD2 H 3.042 0.020 1 346 35 35 ARG HD3 H 3.042 0.020 1 347 35 35 ARG C C 174.281 0.1 1 348 35 35 ARG CA C 54.985 0.1 1 349 35 35 ARG CB C 32.484 0.1 1 350 35 35 ARG CG C 27.631 0.1 1 351 35 35 ARG CD C 43.485 0.1 1 352 35 35 ARG N N 126.833 0.1 1 353 36 36 ALA H H 9.031 0.020 1 354 36 36 ALA HA H 5.238 0.020 1 355 36 36 ALA HB H 1.045 0.020 1 356 36 36 ALA C C 174.875 0.1 1 357 36 36 ALA CA C 50.280 0.1 1 358 36 36 ALA CB C 21.489 0.1 1 359 36 36 ALA N N 126.943 0.1 1 360 37 37 VAL H H 8.770 0.020 1 361 37 37 VAL HA H 4.640 0.020 1 362 37 37 VAL HB H 1.554 0.020 1 363 37 37 VAL HG1 H 0.605 0.020 2 364 37 37 VAL HG2 H 0.305 0.020 2 365 37 37 VAL C C 173.482 0.1 1 366 37 37 VAL CA C 61.281 0.1 1 367 37 37 VAL CB C 34.749 0.1 1 368 37 37 VAL CG1 C 21.479 0.1 1 369 37 37 VAL CG2 C 21.813 0.1 1 370 37 37 VAL N N 120.696 0.1 1 371 38 38 ILE H H 8.933 0.020 1 372 38 38 ILE HA H 4.776 0.020 1 373 38 38 ILE HB H 1.736 0.020 1 374 38 38 ILE HG12 H 1.396 0.020 2 375 38 38 ILE HG13 H 1.004 0.020 2 376 38 38 ILE HG2 H 0.742 0.020 1 377 38 38 ILE HD1 H 0.622 0.020 1 378 38 38 ILE C C 174.236 0.1 1 379 38 38 ILE CA C 60.310 0.1 1 380 38 38 ILE CB C 40.249 0.1 1 381 38 38 ILE CG1 C 29.572 0.1 1 382 38 38 ILE CG2 C 18.900 0.1 1 383 38 38 ILE CD1 C 15.018 0.1 1 384 38 38 ILE N N 126.405 0.1 1 385 39 39 PHE H H 9.538 0.020 1 386 39 39 PHE HA H 5.248 0.020 1 387 39 39 PHE HB2 H 3.003 0.020 2 388 39 39 PHE HB3 H 2.778 0.020 2 389 39 39 PHE HD1 H 7.061 0.020 1 390 39 39 PHE HD2 H 7.061 0.020 1 391 39 39 PHE HE1 H 7.102 0.020 1 392 39 39 PHE HE2 H 7.102 0.020 1 393 39 39 PHE C C 175.401 0.1 1 394 39 39 PHE CA C 56.200 0.1 1 395 39 39 PHE CB C 41.544 0.1 1 396 39 39 PHE CD1 C 132.635 0.1 1 397 39 39 PHE CE1 C 132.118 0.1 1 398 39 39 PHE N N 124.549 0.1 1 399 40 40 ILE H H 9.235 0.020 1 400 40 40 ILE HA H 4.597 0.020 1 401 40 40 ILE HB H 1.960 0.020 1 402 40 40 ILE HG12 H 1.576 0.020 2 403 40 40 ILE HG13 H 1.071 0.020 2 404 40 40 ILE HG2 H 0.871 0.020 1 405 40 40 ILE HD1 H 0.768 0.020 1 406 40 40 ILE C C 174.967 0.1 1 407 40 40 ILE CA C 61.353 0.1 1 408 40 40 ILE CB C 38.632 0.1 1 409 40 40 ILE CG1 C 28.220 0.1 1 410 40 40 ILE CG2 C 18.325 0.1 1 411 40 40 ILE CD1 C 13.723 0.1 1 412 40 40 ILE N N 124.385 0.1 1 413 41 41 THR H H 8.422 0.020 1 414 41 41 THR HA H 4.885 0.020 1 415 41 41 THR HB H 4.588 0.020 1 416 41 41 THR HG2 H 1.153 0.020 1 417 41 41 THR C C 174.258 0.1 1 418 41 41 THR CA C 59.441 0.1 1 419 41 41 THR CG2 C 20.914 0.1 1 420 41 41 THR N N 116.557 0.1 1 421 42 42 LYS H H 8.565 0.020 1 422 42 42 LYS HA H 4.537 0.020 1 423 42 42 LYS HB2 H 1.711 0.020 1 424 42 42 LYS HB3 H 1.711 0.020 1 425 42 42 LYS HD2 H 1.506 0.020 1 426 42 42 LYS HD3 H 1.506 0.020 1 427 42 42 LYS C C 176.909 0.1 1 428 42 42 LYS CA C 58.952 0.1 1 429 42 42 LYS CB C 32.831 0.1 1 430 42 42 LYS CG C 25.239 0.1 1 431 42 42 LYS CE C 42.281 0.1 1 432 42 42 LYS N N 116.233 0.1 1 433 43 43 ARG H H 7.651 0.020 1 434 43 43 ARG HA H 4.527 0.020 1 435 43 43 ARG HB2 H 2.036 0.020 2 436 43 43 ARG HB3 H 1.515 0.020 2 437 43 43 ARG HG2 H 1.614 0.020 2 438 43 43 ARG HG3 H 1.512 0.020 2 439 43 43 ARG HD2 H 3.175 0.020 1 440 43 43 ARG HD3 H 3.175 0.020 1 441 43 43 ARG C C 175.698 0.1 1 442 43 43 ARG CA C 55.332 0.1 1 443 43 43 ARG CB C 31.514 0.1 1 444 43 43 ARG CG C 27.703 0.1 1 445 43 43 ARG CD C 43.234 0.1 1 446 43 43 ARG N N 113.920 0.1 1 447 44 44 GLY H H 7.375 0.020 1 448 44 44 GLY HA2 H 4.875 0.020 2 449 44 44 GLY HA3 H 3.814 0.020 2 450 44 44 GLY C C 172.202 0.1 1 451 44 44 GLY CA C 45.822 0.1 1 452 44 44 GLY N N 107.335 0.1 1 453 45 45 LEU H H 8.290 0.020 1 454 45 45 LEU HA H 5.401 0.020 1 455 45 45 LEU HB2 H 1.503 0.020 1 456 45 45 LEU HB3 H 1.503 0.020 1 457 45 45 LEU HG H 1.603 0.020 1 458 45 45 LEU HD1 H 0.727 0.020 2 459 45 45 LEU HD2 H 0.703 0.020 2 460 45 45 LEU C C 175.469 0.1 1 461 45 45 LEU CA C 54.163 0.1 1 462 45 45 LEU CB C 46.400 0.1 1 463 45 45 LEU CG C 27.954 0.1 1 464 45 45 LEU CD1 C 26.000 0.1 1 465 45 45 LEU CD2 C 26.660 0.1 1 466 45 45 LEU N N 120.529 0.1 1 467 46 46 LYS H H 9.100 0.020 1 468 46 46 LYS HA H 5.241 0.020 1 469 46 46 LYS HB2 H 1.782 0.020 1 470 46 46 LYS HB3 H 1.782 0.020 1 471 46 46 LYS HG2 H 1.385 0.020 1 472 46 46 LYS HG3 H 1.385 0.020 1 473 46 46 LYS HD2 H 1.440 0.020 1 474 46 46 LYS HD3 H 1.440 0.020 1 475 46 46 LYS HE2 H 2.632 0.020 1 476 46 46 LYS HE3 H 2.632 0.020 1 477 46 46 LYS C C 174.144 0.1 1 478 46 46 LYS CA C 55.529 0.1 1 479 46 46 LYS CB C 36.367 0.1 1 480 46 46 LYS CG C 25.438 0.1 1 481 46 46 LYS CD C 29.896 0.1 1 482 46 46 LYS CE C 41.939 0.1 1 483 46 46 LYS N N 125.408 0.1 1 484 47 47 VAL H H 9.103 0.020 1 485 47 47 VAL HA H 5.149 0.020 1 486 47 47 VAL HB H 1.903 0.020 1 487 47 47 VAL HG1 H 0.849 0.020 2 488 47 47 VAL HG2 H 0.764 0.020 2 489 47 47 VAL C C 174.921 0.1 1 490 47 47 VAL CA C 60.957 0.1 1 491 47 47 VAL CB C 34.426 0.1 1 492 47 47 VAL CG1 C 21.489 0.1 1 493 47 47 VAL CG2 C 20.914 0.1 1 494 47 47 VAL N N 125.281 0.1 1 495 48 48 CYS H H 9.298 0.020 1 496 48 48 CYS HA H 5.863 0.020 1 497 48 48 CYS HB2 H 2.952 0.020 1 498 48 48 CYS HB3 H 2.952 0.020 1 499 48 48 CYS C C 173.299 0.1 1 500 48 48 CYS CA C 55.100 0.1 1 501 48 48 CYS CB C 48.662 0.1 1 502 48 48 CYS N N 123.265 0.1 1 503 49 49 ALA H H 8.910 0.020 1 504 49 49 ALA HA H 4.960 0.020 1 505 49 49 ALA HB H 1.323 0.020 1 506 49 49 ALA C C 175.538 0.1 1 507 49 49 ALA CA C 51.600 0.1 1 508 49 49 ALA CB C 22.136 0.1 1 509 49 49 ALA N N 124.332 0.1 1 510 50 50 ASP H H 8.447 0.020 1 511 50 50 ASP HA H 5.038 0.020 1 512 50 50 ASP HB2 H 2.809 0.020 2 513 50 50 ASP HB3 H 2.547 0.020 2 514 50 50 ASP CA C 52.500 0.1 1 515 50 50 ASP CB C 42.191 0.1 1 516 50 50 ASP N N 121.552 0.1 1 517 51 51 PRO HA H 4.502 0.020 1 518 51 51 PRO HD2 H 3.828 0.020 2 519 51 51 PRO HD3 H 3.735 0.020 2 520 51 51 PRO C C 176.749 0.1 1 521 51 51 PRO CA C 63.546 0.1 1 522 51 51 PRO CD C 50.927 0.1 1 523 52 52 GLN H H 8.357 0.020 1 524 52 52 GLN HA H 4.232 0.020 1 525 52 52 GLN HB2 H 1.923 0.020 1 526 52 52 GLN HB3 H 1.923 0.020 1 527 52 52 GLN HG2 H 2.268 0.020 1 528 52 52 GLN HG3 H 2.268 0.020 1 529 52 52 GLN C C 175.744 0.1 1 530 52 52 GLN CA C 55.852 0.1 1 531 52 52 GLN CB C 29.320 0.1 1 532 52 52 GLN CG C 34.174 0.1 1 533 52 52 GLN N N 119.268 0.1 1 534 53 53 ALA H H 8.097 0.020 1 535 53 53 ALA HA H 4.213 0.020 1 536 53 53 ALA HB H 1.257 0.020 1 537 53 53 ALA C C 177.731 0.1 1 538 53 53 ALA CA C 52.868 0.1 1 539 53 53 ALA CB C 19.224 0.1 1 540 53 53 ALA N N 124.446 0.1 1 541 54 54 THR H H 7.987 0.020 1 542 54 54 THR HA H 4.621 0.020 1 543 54 54 THR HB H 4.235 0.020 1 544 54 54 THR HG2 H 1.271 0.020 1 545 54 54 THR C C 174.396 0.1 1 546 54 54 THR CA C 62.357 0.1 1 547 54 54 THR CB C 70.407 0.1 1 548 54 54 THR CG2 C 21.884 0.1 1 549 54 54 THR N N 112.417 0.1 1 550 55 55 TRP H H 7.944 0.020 1 551 55 55 TRP HA H 4.699 0.020 1 552 55 55 TRP HB2 H 3.218 0.020 1 553 55 55 TRP HB3 H 3.218 0.020 1 554 55 55 TRP HD1 H 7.197 0.020 1 555 55 55 TRP HE1 H 10.017 0.020 1 556 55 55 TRP HE3 H 7.516 0.020 1 557 55 55 TRP HZ2 H 7.340 0.020 1 558 55 55 TRP HZ3 H 6.979 0.020 1 559 55 55 TRP HH2 H 7.062 0.020 1 560 55 55 TRP CA C 57.470 0.1 1 561 55 55 TRP CB C 29.986 0.1 1 562 55 55 TRP CD1 C 127.556 0.1 1 563 55 55 TRP CE3 C 121.247 0.1 1 564 55 55 TRP CZ2 C 114.744 0.1 1 565 55 55 TRP CZ3 C 122.056 0.1 1 566 55 55 TRP CH2 C 124.644 0.1 1 567 55 55 TRP N N 122.979 0.1 1 568 56 56 VAL HA H 3.927 0.020 1 569 56 56 VAL HB H 1.913 0.020 1 570 56 56 VAL HG1 H 0.797 0.020 2 571 56 56 VAL CA C 62.647 0.1 1 572 56 56 VAL CB C 32.880 0.1 1 573 56 56 VAL CG1 C 21.237 0.1 1 574 57 57 ARG HG2 H 1.759 0.020 1 575 57 57 ARG HG3 H 1.759 0.020 1 576 57 57 ARG HD2 H 3.161 0.020 1 577 57 57 ARG HD3 H 3.161 0.020 1 578 57 57 ARG C C 176.263 0.1 1 579 57 57 ARG CA C 56.414 0.1 1 580 57 57 ARG CB C 32.302 0.1 1 581 57 57 ARG CG C 30.938 0.1 1 582 57 57 ARG CD C 43.557 0.1 1 583 58 58 ASP H H 8.135 0.020 1 584 58 58 ASP HA H 4.580 0.020 1 585 58 58 ASP HB2 H 2.667 0.020 2 586 58 58 ASP HB3 H 2.577 0.020 2 587 58 58 ASP C C 176.269 0.1 1 588 58 58 ASP CA C 54.558 0.1 1 589 58 58 ASP CB C 41.616 0.1 1 590 58 58 ASP N N 121.282 0.1 1 591 59 59 VAL H H 7.989 0.020 1 592 59 59 VAL HA H 4.004 0.020 1 593 59 59 VAL HB H 2.036 0.020 1 594 59 59 VAL HG1 H 0.900 0.020 2 595 59 59 VAL C C 176.292 0.1 1 596 59 59 VAL CA C 62.899 0.1 1 597 59 59 VAL CB C 33.131 0.1 1 598 59 59 VAL CG1 C 21.165 0.1 1 599 59 59 VAL N N 120.125 0.1 1 600 60 60 VAL H H 8.058 0.020 1 601 60 60 VAL HA H 4.054 0.020 1 602 60 60 VAL HB H 2.025 0.020 1 603 60 60 VAL HG1 H 0.865 0.020 2 604 60 60 VAL C C 176.383 0.1 1 605 60 60 VAL CA C 62.739 0.1 1 606 60 60 VAL CB C 33.131 0.1 1 607 60 60 VAL CG1 C 21.165 0.1 1 608 60 60 VAL N N 123.265 0.1 1 609 61 61 ARG H H 8.266 0.020 1 610 61 61 ARG C C 176.452 0.1 1 611 61 61 ARG CA C 56.278 0.1 1 612 61 61 ARG N N 124.264 0.1 1 613 62 62 SER H H 8.188 0.020 1 614 62 62 SER C C 174.807 0.1 1 615 62 62 SER CA C 58.832 0.1 1 616 62 62 SER N N 116.498 0.1 1 617 63 63 MET H H 8.292 0.020 1 618 63 63 MET HA H 4.463 0.020 1 619 63 63 MET HB2 H 2.085 0.020 2 620 63 63 MET HB3 H 2.001 0.020 2 621 63 63 MET HG2 H 2.577 0.020 2 622 63 63 MET HG3 H 2.502 0.020 2 623 63 63 MET C C 175.898 0.1 1 624 63 63 MET CA C 55.833 0.1 1 625 63 63 MET CB C 33.131 0.1 1 626 63 63 MET CG C 32.160 0.1 1 627 63 63 MET N N 121.730 0.1 1 628 64 64 ASP H H 8.175 0.020 1 629 64 64 ASP C C 175.953 0.1 1 630 64 64 ASP CA C 54.527 0.1 1 631 64 64 ASP CB C 41.724 0.1 1 632 64 64 ASP N N 121.226 0.1 1 633 65 65 ARG H H 8.143 0.020 1 634 65 65 ARG C C 175.744 0.1 1 635 65 65 ARG CA C 56.197 0.1 1 636 65 65 ARG CB C 30.970 0.1 1 637 65 65 ARG CD C 43.548 0.1 1 638 65 65 ARG N N 121.410 0.1 1 639 66 66 LYS H H 8.372 0.020 1 640 66 66 LYS C C 175.378 0.1 1 641 66 66 LYS CA C 53.472 0.1 1 642 66 66 LYS N N 120.050 0.1 1 643 67 67 SER H H 8.017 0.020 1 644 67 67 SER CA C 61.374 0.1 1 645 67 67 SER N N 113.877 0.1 1 646 68 68 ASN H H 7.833 0.020 1 647 68 68 ASN CA C 57.453 0.1 1 648 68 68 ASN N N 111.545 0.1 1 649 69 69 THR H H 7.808 0.020 1 650 69 69 THR C C 175.721 0.1 1 651 69 69 THR CA C 62.723 0.1 1 652 69 69 THR CB C 74.023 0.1 1 653 69 69 THR CG2 C 21.093 0.1 1 654 69 69 THR N N 112.504 0.1 1 655 70 70 ARG H H 8.050 0.020 1 656 70 70 ARG C C 176.000 0.1 1 657 70 70 ARG CA C 56.481 0.1 1 658 70 70 ARG CB C 30.632 0.1 1 659 70 70 ARG CD C 43.548 0.1 1 660 70 70 ARG N N 123.643 0.1 1 661 71 71 ASN H H 8.311 0.020 1 662 71 71 ASN C C 174.944 0.1 1 663 71 71 ASN CA C 53.494 0.1 1 664 71 71 ASN CB C 38.821 0.1 1 665 71 71 ASN N N 119.298 0.1 1 666 72 72 ASN H H 8.304 0.020 1 667 72 72 ASN C C 175.081 0.1 1 668 72 72 ASN CA C 53.577 0.1 1 669 72 72 ASN CB C 38.905 0.1 1 670 72 72 ASN N N 118.905 0.1 1 671 73 73 MET H H 8.139 0.020 1 672 73 73 MET C C 176.000 0.1 1 673 73 73 MET CA C 55.886 0.1 1 674 73 73 MET N N 120.037 0.1 1 675 74 74 ILE H H 7.967 0.020 1 676 74 74 ILE HA H 4.146 0.020 1 677 74 74 ILE HB H 1.842 0.020 1 678 74 74 ILE HG12 H 1.438 0.020 2 679 74 74 ILE HG13 H 1.154 0.020 2 680 74 74 ILE HD1 H 0.828 0.020 1 681 74 74 ILE C C 176.000 0.1 1 682 74 74 ILE CA C 61.312 0.1 1 683 74 74 ILE CB C 38.955 0.1 1 684 74 74 ILE CG1 C 27.307 0.1 1 685 74 74 ILE CG2 C 17.547 0.1 1 686 74 74 ILE CD1 C 12.753 0.1 1 687 74 74 ILE N N 121.468 0.1 1 688 75 75 GLN H H 8.362 0.020 1 689 75 75 GLN C C 175.935 0.1 1 690 75 75 GLN CA C 55.819 0.1 1 691 75 75 GLN CB C 33.925 0.1 1 692 75 75 GLN N N 124.361 0.1 1 693 76 76 THR H H 8.113 0.020 1 694 76 76 THR C C 174.144 0.1 1 695 76 76 THR CA C 61.935 0.1 1 696 76 76 THR CB C 69.971 0.1 1 697 76 76 THR CG2 C 21.431 0.1 1 698 76 76 THR N N 116.049 0.1 1 699 77 77 LYS H H 8.215 0.020 1 700 77 77 LYS N N 124.479 0.1 1 701 78 78 PRO HA H 4.490 0.020 1 702 78 78 PRO HB2 H 2.279 0.020 2 703 78 78 PRO HB3 H 1.930 0.020 2 704 78 78 PRO HG2 H 2.006 0.020 1 705 78 78 PRO HG3 H 2.006 0.020 1 706 78 78 PRO HD2 H 3.819 0.020 2 707 78 78 PRO HD3 H 3.642 0.020 2 708 78 78 PRO C C 177.137 0.1 1 709 78 78 PRO CA C 63.546 0.1 1 710 78 78 PRO CB C 32.484 0.1 1 711 78 78 PRO CG C 27.307 0.1 1 712 78 78 PRO CD C 50.927 0.1 1 713 79 79 THR H H 8.171 0.020 1 714 79 79 THR C C 175.218 0.1 1 715 79 79 THR CA C 61.896 0.1 1 716 79 79 THR CB C 70.007 0.1 1 717 79 79 THR CG2 C 21.346 0.1 1 718 79 79 THR N N 113.964 0.1 1 719 80 80 GLY H H 8.320 0.020 1 720 80 80 GLY C C 174.418 0.1 1 721 80 80 GLY CA C 45.559 0.1 1 722 80 80 GLY N N 110.746 0.1 1 723 81 81 THR H H 8.015 0.020 1 724 81 81 THR C C 174.738 0.1 1 725 81 81 THR CA C 62.044 0.1 1 726 81 81 THR CB C 69.971 0.1 1 727 81 81 THR CG2 C 21.431 0.1 1 728 81 81 THR N N 113.559 0.1 1 729 82 82 GLN H H 8.384 0.020 1 730 82 82 GLN C C 175.835 0.1 1 731 82 82 GLN CA C 56.155 0.1 1 732 82 82 GLN CB C 33.925 0.1 1 733 82 82 GLN N N 122.552 0.1 1 734 83 83 GLN H H 8.359 0.020 1 735 83 83 GLN C C 176.000 0.1 1 736 83 83 GLN CA C 56.039 0.1 1 737 83 83 GLN CB C 33.840 0.1 1 738 83 83 GLN N N 121.467 0.1 1 739 84 84 SER H H 8.333 0.020 1 740 84 84 SER C C 174.784 0.1 1 741 84 84 SER CA C 58.485 0.1 1 742 84 84 SER CB C 63.881 0.1 1 743 84 84 SER N N 116.931 0.1 1 744 85 85 THR H H 8.104 0.020 1 745 85 85 THR C C 174.327 0.1 1 746 85 85 THR CA C 61.954 0.1 1 747 85 85 THR CB C 69.802 0.1 1 748 85 85 THR CG2 C 21.431 0.1 1 749 85 85 THR N N 115.198 0.1 1 750 86 86 ASN H H 8.352 0.020 1 751 86 86 ASN C C 175.309 0.1 1 752 86 86 ASN CA C 53.463 0.1 1 753 86 86 ASN CB C 39.243 0.1 1 754 86 86 ASN N N 120.953 0.1 1 755 87 87 THR H H 8.010 0.020 1 756 87 87 THR C C 174.144 0.1 1 757 87 87 THR CA C 62.029 0.1 1 758 87 87 THR CB C 69.718 0.1 1 759 87 87 THR CG2 C 21.600 0.1 1 760 87 87 THR N N 114.479 0.1 1 761 88 88 ALA H H 8.162 0.020 1 762 88 88 ALA HA H 4.377 0.020 1 763 88 88 ALA HB H 1.356 0.020 1 764 88 88 ALA C C 177.457 0.1 1 765 88 88 ALA CA C 52.650 0.1 1 766 88 88 ALA CB C 19.224 0.1 1 767 88 88 ALA N N 126.262 0.1 1 768 89 89 VAL H H 7.961 0.020 1 769 89 89 VAL HA H 4.158 0.020 1 770 89 89 VAL HB H 2.049 0.020 1 771 89 89 VAL HG1 H 0.905 0.020 2 772 89 89 VAL C C 176.109 0.1 1 773 89 89 VAL CA C 62.252 0.1 1 774 89 89 VAL CB C 33.131 0.1 1 775 89 89 VAL CG1 C 20.842 0.1 1 776 89 89 VAL N N 119.268 0.1 1 777 90 90 THR H H 8.136 0.020 1 778 90 90 THR HB H 4.145 0.020 1 779 90 90 THR HG2 H 1.150 0.020 1 780 90 90 THR C C 174.258 0.1 1 781 90 90 THR CA C 61.720 0.1 1 782 90 90 THR CB C 69.887 0.1 1 783 90 90 THR CG2 C 21.431 0.1 1 784 90 90 THR N N 118.357 0.1 1 785 91 91 LEU H H 8.314 0.020 1 786 91 91 LEU HB2 H 1.610 0.020 1 787 91 91 LEU HB3 H 1.610 0.020 1 788 91 91 LEU C C 177.206 0.1 1 789 91 91 LEU CA C 55.336 0.1 1 790 91 91 LEU CB C 42.620 0.1 1 791 91 91 LEU N N 125.341 0.1 1 792 92 92 THR H H 8.018 0.020 1 793 92 92 THR HA H 4.330 0.020 1 794 92 92 THR HG2 H 1.188 0.020 1 795 92 92 THR C C 174.053 0.1 1 796 92 92 THR CB C 69.959 0.1 1 797 92 92 THR CG2 C 21.489 0.1 1 798 92 92 THR N N 113.846 0.1 1 799 93 93 GLY H H 7.858 0.020 1 800 93 93 GLY HA2 H 3.755 0.020 1 801 93 93 GLY HA3 H 3.755 0.020 1 802 93 93 GLY N N 117.099 0.1 1 stop_ save_