data_15110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of V21C/V59C Lymphotactin/XCL1 ; _BMRB_accession_number 15110 _BMRB_flat_file_name bmr15110.str _Entry_type original _Submission_date 2007-01-23 _Accession_date 2007-01-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volkman B. F. . 2 Tuinstra R. L. . 3 Peterson F. C. . 4 Elgin E. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 377 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-04 original author . stop_ _Original_release_date 2007-05-04 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 Lymphotactin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lymphotactin $Lymphotactin 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_Lymphotactin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lymphotactin _Molecular_mass 10198.776 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSEVSDKRTCVSLTTQRLPC SRIKTYTITEGSLRAVIFIT KRGLKVCADPQATWVRDCVR SMDRKSNTRNNMIQTKPTGT QQSTNTAVTLTG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 VAL 5 SER 6 ASP 7 LYS 8 ARG 9 THR 10 CYS 11 VAL 12 SER 13 LEU 14 THR 15 THR 16 GLN 17 ARG 18 LEU 19 PRO 20 CYS 21 SER 22 ARG 23 ILE 24 LYS 25 THR 26 TYR 27 THR 28 ILE 29 THR 30 GLU 31 GLY 32 SER 33 LEU 34 ARG 35 ALA 36 VAL 37 ILE 38 PHE 39 ILE 40 THR 41 LYS 42 ARG 43 GLY 44 LEU 45 LYS 46 VAL 47 CYS 48 ALA 49 ASP 50 PRO 51 GLN 52 ALA 53 THR 54 TRP 55 VAL 56 ARG 57 ASP 58 CYS 59 VAL 60 ARG 61 SER 62 MET 63 ASP 64 ARG 65 LYS 66 SER 67 ASN 68 THR 69 ARG 70 ASN 71 ASN 72 MET 73 ILE 74 GLN 75 THR 76 LYS 77 PRO 78 THR 79 GLY 80 THR 81 GLN 82 GLN 83 SER 84 THR 85 ASN 86 THR 87 ALA 88 VAL 89 THR 90 LEU 91 THR 92 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 15215 XCL1 100.00 93 97.83 97.83 1.70e-56 PDB 1J8I "Solution Structure Of Human Lymphotactin" 100.00 93 97.83 97.83 1.96e-56 PDB 1J9O "Solution Structure Of Human Lymphotactin" 100.00 93 97.83 97.83 1.96e-56 PDB 2HDM "Solution Structure Of V21cV59C LYMPHOTACTINXCL1" 100.00 92 100.00 100.00 1.68e-58 PDB 2JP1 "Solution Structure Of The Alternative Conformation Of Xcl1LYMPHOTACTIN" 100.00 93 97.83 97.83 1.70e-56 PDB 2NYZ "Viral Chemokine Binding Protein M3 From Murine Gammaherpesvirus68 In Complex With The C- Chemokine Xcl1" 100.00 93 97.83 97.83 1.70e-56 DBJ BAA07825 "cytokine [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 DBJ BAA09859 "SCM-1alpha precursor [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 EMBL CAA60198 "CD8+T cell specific protein [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 GB AAC50164 "lymphotactin precursor [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 GB AAH69817 "Chemokine (C motif) ligand 1 [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 GB AAH70309 "Chemokine (C motif) ligand 1 [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 GB AIC49701 "XCL1, partial [synthetic construct]" 100.00 114 97.83 97.83 1.98e-56 GB AJA36131 "fusokine FIL precursor [synthetic construct]" 100.00 205 97.83 97.83 1.30e-54 REF NP_002986 "lymphotactin precursor [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 REF XP_003824662 "PREDICTED: lymphotactin [Pan paniscus]" 100.00 114 97.83 97.83 5.33e-56 REF XP_004027907 "PREDICTED: lymphotactin-like [Gorilla gorilla gorilla]" 100.00 114 97.83 97.83 5.33e-56 REF XP_009436138 "PREDICTED: lymphotactin [Pan troglodytes]" 100.00 114 97.83 97.83 5.33e-56 REF XP_011508167 "PREDICTED: lymphotactin isoform X1 [Homo sapiens]" 100.00 114 97.83 97.83 1.98e-56 SP P47992 "RecName: Full=Lymphotactin; AltName: Full=ATAC; AltName: Full=C motif chemokine 1; AltName: Full=Cytokine SCM-1; AltName: Full=" 100.00 114 97.83 97.83 1.98e-56 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 $Lymphotactin human 9606 Eukaryota Metazoa Homo sapiens 'XCL1, LTN, SCYC1' 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 $Lymphotactin 'recombinant technology' bacteria Escherichia coli SG13009[pREP4] pQE308HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1 mM CC3 hLtn, U-15N, 13C; 20 mM phospate buffer, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lymphotactin 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004 loop_ _Vendor _Address _Electronic_address 'Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bartels, C, Xia, T.-H., Billeter, M., Guntert, P., 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 'Bartels, C., Billeter, M., Guntert, P., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Herrmann, T., Guntert, P., Wuthrich, K.' . . stop_ loop_ _Task 'structure solution' 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 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample 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' 10 . mM pH 6.0 . 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_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lymphotactin _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 3 2 SER C C 174.503 0.1 1 2 3 2 SER CA C 58.660 0.1 1 3 3 2 SER CB C 64.289 0.1 1 4 4 3 GLU H H 8.753 0.015 1 5 4 3 GLU HA H 4.338 0.015 1 6 4 3 GLU HB2 H 2.027 0.015 2 7 4 3 GLU HB3 H 1.963 0.015 2 8 4 3 GLU HG2 H 2.240 0.015 1 9 4 3 GLU HG3 H 2.240 0.015 1 10 4 3 GLU C C 176.778 0.1 1 11 4 3 GLU CA C 57.095 0.1 1 12 4 3 GLU CB C 30.219 0.1 1 13 4 3 GLU CG C 36.367 0.1 1 14 4 3 GLU N N 123.480 0.1 1 15 5 4 VAL H H 8.192 0.015 1 16 5 4 VAL HA H 4.105 0.015 1 17 5 4 VAL HB H 2.076 0.015 1 18 5 4 VAL HG1 H 0.941 0.015 2 19 5 4 VAL C C 176.463 0.1 1 20 5 4 VAL CA C 62.899 0.1 1 21 5 4 VAL CB C 33.131 0.1 1 22 5 4 VAL CG1 C 21.266 0.1 1 23 5 4 VAL N N 120.975 0.1 1 24 6 5 SER H H 8.265 0.015 1 25 6 5 SER HA H 4.427 0.015 1 26 6 5 SER HB2 H 3.869 0.015 1 27 6 5 SER HB3 H 3.869 0.015 1 28 6 5 SER C C 174.646 0.1 1 29 6 5 SER CA C 58.551 0.1 1 30 6 5 SER CB C 63.965 0.1 1 31 6 5 SER N N 119.016 0.1 1 32 7 6 ASP H H 8.306 0.015 1 33 7 6 ASP HA H 4.592 0.015 1 34 7 6 ASP HB2 H 2.693 0.015 1 35 7 6 ASP HB3 H 2.693 0.015 1 36 7 6 ASP C C 176.678 0.1 1 37 7 6 ASP CA C 54.810 0.1 1 38 7 6 ASP CB C 41.544 0.1 1 39 7 6 ASP N N 123.127 0.1 1 40 8 7 LYS H H 8.208 0.015 1 41 8 7 LYS HA H 4.240 0.015 1 42 8 7 LYS HB2 H 1.870 0.015 2 43 8 7 LYS HB3 H 1.734 0.015 2 44 8 7 LYS HG2 H 1.446 0.015 1 45 8 7 LYS HG3 H 1.446 0.015 1 46 8 7 LYS HD2 H 1.632 0.015 1 47 8 7 LYS HD3 H 1.632 0.015 1 48 8 7 LYS HE2 H 2.966 0.015 1 49 8 7 LYS HE3 H 2.966 0.015 1 50 8 7 LYS C C 176.964 0.1 1 51 8 7 LYS CA C 57.075 0.1 1 52 8 7 LYS CB C 32.726 0.1 1 53 8 7 LYS CG C 25.022 0.1 1 54 8 7 LYS CD C 29.572 0.1 1 55 8 7 LYS CE C 42.515 0.1 1 56 8 7 LYS N N 121.457 0.1 1 57 9 8 ARG H H 8.265 0.015 1 58 9 8 ARG HA H 4.329 0.015 1 59 9 8 ARG HB2 H 1.869 0.015 2 60 9 8 ARG HB3 H 1.776 0.015 2 61 9 8 ARG HG2 H 1.630 0.015 1 62 9 8 ARG HG3 H 1.630 0.015 1 63 9 8 ARG HD2 H 3.193 0.015 1 64 9 8 ARG HD3 H 3.193 0.015 1 65 9 8 ARG C C 176.091 0.1 1 66 9 8 ARG CA C 56.529 0.1 1 67 9 8 ARG CB C 30.866 0.1 1 68 9 8 ARG CG C 27.287 0.1 1 69 9 8 ARG CD C 43.950 0.1 1 70 9 8 ARG N N 120.461 0.1 1 71 10 9 THR H H 7.923 0.015 1 72 10 9 THR HA H 4.332 0.015 1 73 10 9 THR HB H 4.086 0.015 1 74 10 9 THR HG2 H 1.169 0.015 1 75 10 9 THR C C 174.274 0.1 1 76 10 9 THR CA C 62.252 0.1 1 77 10 9 THR CB C 69.951 0.1 1 78 10 9 THR CG2 C 22.136 0.1 1 79 10 9 THR N N 114.841 0.1 1 80 11 10 CYS H H 8.389 0.015 1 81 11 10 CYS HA H 4.891 0.015 1 82 11 10 CYS HB2 H 2.819 0.015 1 83 11 10 CYS HB3 H 2.819 0.015 1 84 11 10 CYS C C 173.887 0.1 1 85 11 10 CYS CA C 54.709 0.1 1 86 11 10 CYS CB C 43.787 0.1 1 87 11 10 CYS N N 119.285 0.1 1 88 12 11 VAL H H 8.694 0.015 1 89 12 11 VAL HA H 4.083 0.015 1 90 12 11 VAL HB H 2.149 0.015 1 91 12 11 VAL HG1 H 0.943 0.015 2 92 12 11 VAL C C 175.662 0.1 1 93 12 11 VAL CA C 63.546 0.1 1 94 12 11 VAL CB C 32.707 0.1 1 95 12 11 VAL CG1 C 21.165 0.1 1 96 12 11 VAL N N 120.165 0.1 1 97 13 12 SER H H 7.736 0.015 1 98 13 12 SER HA H 4.529 0.015 1 99 13 12 SER HB2 H 3.821 0.015 1 100 13 12 SER HB3 H 3.821 0.015 1 101 13 12 SER C C 172.928 0.1 1 102 13 12 SER CA C 57.055 0.1 1 103 13 12 SER CB C 65.158 0.1 1 104 13 12 SER N N 114.038 0.1 1 105 14 13 LEU H H 8.534 0.015 1 106 14 13 LEU HA H 4.551 0.015 1 107 14 13 LEU HB2 H 1.782 0.015 2 108 14 13 LEU HB3 H 1.399 0.015 2 109 14 13 LEU HG H 1.634 0.015 1 110 14 13 LEU HD1 H 0.916 0.015 2 111 14 13 LEU HD2 H 0.661 0.015 2 112 14 13 LEU C C 177.822 0.1 1 113 14 13 LEU CA C 54.304 0.1 1 114 14 13 LEU CB C 43.162 0.1 1 115 14 13 LEU CG C 27.004 0.1 1 116 14 13 LEU CD1 C 25.690 0.1 1 117 14 13 LEU CD2 C 23.526 0.1 1 118 14 13 LEU N N 121.778 0.1 1 119 15 14 THR H H 8.851 0.015 1 120 15 14 THR HA H 4.605 0.015 1 121 15 14 THR HB H 4.426 0.015 1 122 15 14 THR HG2 H 1.449 0.015 1 123 15 14 THR C C 174.588 0.1 1 124 15 14 THR CA C 62.151 0.1 1 125 15 14 THR CB C 70.012 0.1 1 126 15 14 THR CG2 C 21.165 0.1 1 127 15 14 THR N N 117.186 0.1 1 128 16 15 THR H H 8.420 0.015 1 129 16 15 THR HA H 4.613 0.015 1 130 16 15 THR HB H 4.514 0.015 1 131 16 15 THR HG2 H 1.312 0.015 1 132 16 15 THR C C 175.275 0.1 1 133 16 15 THR CA C 61.827 0.1 1 134 16 15 THR CB C 69.587 0.1 1 135 16 15 THR CG2 C 21.873 0.1 1 136 16 15 THR N N 115.387 0.1 1 137 17 16 GLN H H 8.159 0.015 1 138 17 16 GLN HA H 4.243 0.015 1 139 17 16 GLN HB2 H 1.966 0.015 2 140 17 16 GLN HB3 H 1.866 0.015 2 141 17 16 GLN HG2 H 2.282 0.015 1 142 17 16 GLN HG3 H 2.282 0.015 1 143 17 16 GLN C C 174.188 0.1 1 144 17 16 GLN CA C 56.084 0.1 1 145 17 16 GLN CB C 30.037 0.1 1 146 17 16 GLN CG C 34.244 0.1 1 147 17 16 GLN N N 124.315 0.1 1 148 18 17 ARG H H 7.875 0.015 1 149 18 17 ARG HA H 2.286 0.015 1 150 18 17 ARG HB2 H 0.849 0.015 1 151 18 17 ARG HB3 H 0.849 0.015 1 152 18 17 ARG HG2 H 0.693 0.015 2 153 18 17 ARG HG3 H 0.565 0.015 2 154 18 17 ARG HD2 H 2.781 0.015 1 155 18 17 ARG HD3 H 2.781 0.015 1 156 18 17 ARG CA C 55.801 0.1 1 157 18 17 ARG CB C 30.765 0.1 1 158 18 17 ARG CG C 26.357 0.1 1 159 18 17 ARG CD C 43.667 0.1 1 160 18 17 ARG N N 121.553 0.1 1 161 19 18 LEU H H 4.991 0.015 1 162 19 18 LEU HA H 4.542 0.015 1 163 19 18 LEU HB2 H 1.275 0.015 1 164 19 18 LEU HB3 H 1.275 0.015 1 165 19 18 LEU HG H 1.486 0.015 1 166 19 18 LEU HD1 H 0.795 0.015 2 167 19 18 LEU HD2 H 0.744 0.015 2 168 19 18 LEU CA C 51.554 0.1 1 169 19 18 LEU CB C 44.132 0.1 1 170 19 18 LEU CG C 26.842 0.1 1 171 19 18 LEU CD1 C 25.548 0.1 1 172 19 18 LEU CD2 C 25.042 0.1 1 173 19 18 LEU N N 124.524 0.1 1 174 20 19 PRO HA H 4.392 0.015 1 175 20 19 PRO HB2 H 2.315 0.015 2 176 20 19 PRO HB3 H 1.803 0.015 2 177 20 19 PRO HG2 H 1.976 0.015 2 178 20 19 PRO HG3 H 1.909 0.015 2 179 20 19 PRO HD2 H 3.742 0.015 2 180 20 19 PRO HD3 H 3.262 0.015 2 181 20 19 PRO C C 178.567 0.1 1 182 20 19 PRO CA C 62.575 0.1 1 183 20 19 PRO CB C 31.755 0.1 1 184 20 19 PRO CG C 27.894 0.1 1 185 20 19 PRO CD C 50.927 0.1 1 186 21 20 CYS H H 8.542 0.015 1 187 21 20 CYS HA H 4.240 0.015 1 188 21 20 CYS HB2 H 3.121 0.015 2 189 21 20 CYS HB3 H 2.927 0.015 2 190 21 20 CYS C C 177.322 0.1 1 191 21 20 CYS CA C 56.428 0.1 1 192 21 20 CYS CB C 35.336 0.1 1 193 21 20 CYS N N 123.512 0.1 1 194 22 21 SER H H 8.306 0.015 1 195 22 21 SER HA H 4.224 0.015 1 196 22 21 SER HB2 H 4.009 0.015 2 197 22 21 SER HB3 H 3.885 0.015 2 198 22 21 SER C C 175.519 0.1 1 199 22 21 SER CA C 60.310 0.1 1 200 22 21 SER CB C 62.899 0.1 1 201 22 21 SER N N 112.272 0.1 1 202 23 22 ARG H H 7.631 0.015 1 203 23 22 ARG HA H 4.405 0.015 1 204 23 22 ARG HB2 H 2.221 0.015 2 205 23 22 ARG HB3 H 1.696 0.015 2 206 23 22 ARG HG2 H 1.772 0.015 2 207 23 22 ARG HG3 H 1.671 0.015 2 208 23 22 ARG HD2 H 3.135 0.015 1 209 23 22 ARG HD3 H 3.135 0.015 1 210 23 22 ARG C C 175.776 0.1 1 211 23 22 ARG CA C 56.104 0.1 1 212 23 22 ARG CB C 30.421 0.1 1 213 23 22 ARG CG C 27.954 0.1 1 214 23 22 ARG CD C 43.506 0.1 1 215 23 22 ARG N N 118.920 0.1 1 216 24 23 ILE H H 7.744 0.015 1 217 24 23 ILE HA H 3.773 0.015 1 218 24 23 ILE HB H 1.982 0.015 1 219 24 23 ILE HG12 H 1.409 0.015 2 220 24 23 ILE HG13 H 0.523 0.015 2 221 24 23 ILE HG2 H 0.910 0.015 1 222 24 23 ILE HD1 H 0.165 0.015 1 223 24 23 ILE C C 174.288 0.1 1 224 24 23 ILE CA C 62.899 0.1 1 225 24 23 ILE CB C 39.279 0.1 1 226 24 23 ILE CG1 C 28.602 0.1 1 227 24 23 ILE CG2 C 19.406 0.1 1 228 24 23 ILE CD1 C 13.016 0.1 1 229 24 23 ILE N N 121.457 0.1 1 230 25 24 LYS H H 9.429 0.015 1 231 25 24 LYS HA H 4.426 0.015 1 232 25 24 LYS HB2 H 1.740 0.015 2 233 25 24 LYS HB3 H 1.428 0.015 2 234 25 24 LYS HG2 H 1.351 0.015 1 235 25 24 LYS HG3 H 1.351 0.015 1 236 25 24 LYS HD2 H 1.774 0.015 2 237 25 24 LYS HD3 H 1.632 0.015 2 238 25 24 LYS HE2 H 2.983 0.015 1 239 25 24 LYS HE3 H 2.983 0.015 1 240 25 24 LYS C C 175.976 0.1 1 241 25 24 LYS CA C 57.722 0.1 1 242 25 24 LYS CB C 35.720 0.1 1 243 25 24 LYS CG C 25.042 0.1 1 244 25 24 LYS CD C 29.810 0.1 1 245 25 24 LYS CE C 42.252 0.1 1 246 25 24 LYS N N 127.205 0.1 1 247 26 25 THR H H 7.842 0.015 1 248 26 25 THR HA H 4.321 0.015 1 249 26 25 THR HB H 4.247 0.015 1 250 26 25 THR HG2 H 1.079 0.015 1 251 26 25 THR C C 171.741 0.1 1 252 26 25 THR CA C 60.816 0.1 1 253 26 25 THR CB C 70.598 0.1 1 254 26 25 THR CG2 C 20.538 0.1 1 255 26 25 THR N N 109.864 0.1 1 256 27 26 TYR H H 8.322 0.015 1 257 27 26 TYR HA H 6.022 0.015 1 258 27 26 TYR HB2 H 2.890 0.015 2 259 27 26 TYR HB3 H 2.797 0.015 2 260 27 26 TYR HD1 H 6.831 0.015 1 261 27 26 TYR HD2 H 6.831 0.015 1 262 27 26 TYR HE1 H 6.732 0.015 1 263 27 26 TYR HE2 H 6.732 0.015 1 264 27 26 TYR C C 173.529 0.1 1 265 27 26 TYR CA C 56.205 0.1 1 266 27 26 TYR CB C 44.132 0.1 1 267 27 26 TYR CD1 C 132.824 0.1 1 268 27 26 TYR CE1 C 118.588 0.1 1 269 27 26 TYR N N 118.631 0.1 1 270 28 27 THR H H 8.680 0.015 1 271 28 27 THR HA H 4.313 0.015 1 272 28 27 THR HB H 4.013 0.015 1 273 28 27 THR HG2 H 1.079 0.015 1 274 28 27 THR C C 172.342 0.1 1 275 28 27 THR CA C 60.958 0.1 1 276 28 27 THR CB C 71.690 0.1 1 277 28 27 THR CG2 C 21.186 0.1 1 278 28 27 THR N N 115.098 0.1 1 279 29 28 ILE H H 8.512 0.015 1 280 29 28 ILE HA H 4.931 0.015 1 281 29 28 ILE HB H 1.845 0.015 1 282 29 28 ILE HG12 H 1.646 0.015 2 283 29 28 ILE HG13 H 1.194 0.015 2 284 29 28 ILE HG2 H 0.949 0.015 1 285 29 28 ILE HD1 H 0.889 0.015 1 286 29 28 ILE C C 176.649 0.1 1 287 29 28 ILE CA C 60.209 0.1 1 288 29 28 ILE CB C 39.926 0.1 1 289 29 28 ILE CG1 C 27.874 0.1 1 290 29 28 ILE CG2 C 17.606 0.1 1 291 29 28 ILE CD1 C 13.014 0.1 1 292 29 28 ILE N N 122.980 0.1 1 293 30 29 THR H H 8.566 0.015 1 294 30 29 THR HA H 4.519 0.015 1 295 30 29 THR HB H 4.381 0.015 1 296 30 29 THR HG2 H 1.216 0.015 1 297 30 29 THR CA C 61.382 0.1 1 298 30 29 THR CB C 70.982 0.1 1 299 30 29 THR N N 118.759 0.1 1 300 31 30 GLU H H 8.402 0.015 1 301 31 30 GLU HA H 4.546 0.015 1 302 31 30 GLU HB2 H 2.111 0.015 2 303 31 30 GLU HB3 H 1.848 0.015 2 304 31 30 GLU HG2 H 2.219 0.015 1 305 31 30 GLU HG3 H 2.219 0.015 1 306 31 30 GLU CA C 55.396 0.1 1 307 31 30 GLU CB C 31.478 0.1 1 308 31 30 GLU CG C 36.367 0.1 1 309 31 30 GLU N N 120.670 0.1 1 310 32 31 GLY H H 8.111 0.015 1 311 32 31 GLY HA2 H 4.160 0.015 2 312 32 31 GLY HA3 H 3.915 0.015 2 313 32 31 GLY CA C 45.002 0.1 1 314 32 31 GLY N N 109.125 0.1 1 315 33 32 SER H H 8.445 0.015 1 316 33 32 SER HA H 4.146 0.015 1 317 33 32 SER HB2 H 3.867 0.015 1 318 33 32 SER HB3 H 3.867 0.015 1 319 33 32 SER C C 174.703 0.1 1 320 33 32 SER CA C 60.958 0.1 1 321 33 32 SER CB C 63.546 0.1 1 322 33 32 SER N N 116.900 0.1 1 323 34 33 LEU H H 7.769 0.015 1 324 34 33 LEU HA H 4.441 0.015 1 325 34 33 LEU HB2 H 1.627 0.015 2 326 34 33 LEU HB3 H 1.364 0.015 2 327 34 33 LEU HG H 1.316 0.015 1 328 34 33 LEU HD1 H 0.673 0.015 2 329 34 33 LEU HD2 H 0.816 0.015 2 330 34 33 LEU C C 175.533 0.1 1 331 34 33 LEU CA C 54.426 0.1 1 332 34 33 LEU CB C 42.434 0.1 1 333 34 33 LEU CG C 27.631 0.1 1 334 34 33 LEU CD1 C 24.941 0.1 1 335 34 33 LEU CD2 C 24.395 0.1 1 336 34 33 LEU N N 122.709 0.1 1 337 35 34 ARG H H 8.298 0.015 1 338 35 34 ARG HA H 4.217 0.015 1 339 35 34 ARG HB2 H 1.694 0.015 1 340 35 34 ARG HB3 H 1.694 0.015 1 341 35 34 ARG HG2 H 1.575 0.015 2 342 35 34 ARG HG3 H 1.406 0.015 2 343 35 34 ARG HD2 H 3.173 0.015 1 344 35 34 ARG HD3 H 3.173 0.015 1 345 35 34 ARG C C 174.345 0.1 1 346 35 34 ARG CA C 56.104 0.1 1 347 35 34 ARG CB C 29.896 0.1 1 348 35 34 ARG CG C 27.631 0.1 1 349 35 34 ARG CD C 43.485 0.1 1 350 35 34 ARG N N 126.852 0.1 1 351 36 35 ALA H H 8.125 0.015 1 352 36 35 ALA HA H 4.648 0.015 1 353 36 35 ALA HB H 1.178 0.015 1 354 36 35 ALA C C 176.034 0.1 1 355 36 35 ALA CA C 51.433 0.1 1 356 36 35 ALA CB C 22.777 0.1 1 357 36 35 ALA N N 124.258 0.1 1 358 37 36 VAL H H 8.322 0.015 1 359 37 36 VAL HA H 4.243 0.015 1 360 37 36 VAL HB H 1.152 0.015 1 361 37 36 VAL HG1 H 0.523 0.015 2 362 37 36 VAL HG2 H -0.173 0.015 2 363 37 36 VAL C C 174.545 0.1 1 364 37 36 VAL CA C 62.252 0.1 1 365 37 36 VAL CB C 33.111 0.1 1 366 37 36 VAL CG1 C 22.136 0.1 1 367 37 36 VAL CG2 C 20.741 0.1 1 368 37 36 VAL N N 120.654 0.1 1 369 38 37 ILE H H 8.957 0.015 1 370 38 37 ILE HA H 4.616 0.015 1 371 38 37 ILE HB H 1.767 0.015 1 372 38 37 ILE HG12 H 1.409 0.015 2 373 38 37 ILE HG13 H 0.891 0.015 2 374 38 37 ILE HG2 H 0.702 0.015 1 375 38 37 ILE HD1 H 0.663 0.015 1 376 38 37 ILE C C 176.821 0.1 1 377 38 37 ILE CA C 60.634 0.1 1 378 38 37 ILE CB C 38.005 0.1 1 379 38 37 ILE CG1 C 27.954 0.1 1 380 38 37 ILE CG2 C 18.253 0.1 1 381 38 37 ILE CD1 C 14.108 0.1 1 382 38 37 ILE N N 126.627 0.1 1 383 39 38 PHE H H 9.307 0.015 1 384 39 38 PHE HA H 5.470 0.015 1 385 39 38 PHE HB2 H 2.977 0.015 1 386 39 38 PHE HB3 H 2.977 0.015 1 387 39 38 PHE HD1 H 7.217 0.015 1 388 39 38 PHE HD2 H 7.217 0.015 1 389 39 38 PHE HE1 H 6.835 0.015 1 390 39 38 PHE HE2 H 6.835 0.015 1 391 39 38 PHE HZ H 6.988 0.015 1 392 39 38 PHE C C 175.132 0.1 1 393 39 38 PHE CA C 56.104 0.1 1 394 39 38 PHE CB C 41.544 0.1 1 395 39 38 PHE CD1 C 131.530 0.1 1 396 39 38 PHE CE1 C 131.530 0.1 1 397 39 38 PHE CZ C 129.459 0.1 1 398 39 38 PHE N N 126.595 0.1 1 399 40 39 ILE H H 8.440 0.015 1 400 40 39 ILE HA H 5.261 0.015 1 401 40 39 ILE HB H 1.912 0.015 1 402 40 39 ILE HG12 H 1.397 0.015 2 403 40 39 ILE HG13 H 1.216 0.015 2 404 40 39 ILE HG2 H 0.935 0.015 1 405 40 39 ILE HD1 H 0.748 0.015 1 406 40 39 ILE C C 178.237 0.1 1 407 40 39 ILE CA C 58.875 0.1 1 408 40 39 ILE CB C 37.560 0.1 1 409 40 39 ILE CG1 C 27.631 0.1 1 410 40 39 ILE CG2 C 16.979 0.1 1 411 40 39 ILE CD1 C 11.357 0.1 1 412 40 39 ILE N N 121.120 0.1 1 413 41 40 THR H H 9.486 0.015 1 414 41 40 THR HA H 4.937 0.015 1 415 41 40 THR HB H 4.947 0.015 1 416 41 40 THR HG2 H 1.242 0.015 1 417 41 40 THR C C 176.921 0.1 1 418 41 40 THR CA C 61.504 0.1 1 419 41 40 THR CB C 71.629 0.1 1 420 41 40 THR CG2 C 21.694 0.1 1 421 41 40 THR N N 118.085 0.1 1 422 42 41 LYS H H 8.793 0.015 1 423 42 41 LYS HA H 3.967 0.015 1 424 42 41 LYS HB2 H 2.041 0.015 2 425 42 41 LYS HB3 H 1.816 0.015 2 426 42 41 LYS HG2 H 1.305 0.015 2 427 42 41 LYS HG3 H 1.240 0.015 2 428 42 41 LYS HD2 H 1.680 0.015 1 429 42 41 LYS HD3 H 1.680 0.015 1 430 42 41 LYS HE2 H 2.916 0.015 2 431 42 41 LYS HE3 H 2.836 0.015 2 432 42 41 LYS C C 177.508 0.1 1 433 42 41 LYS CA C 60.310 0.1 1 434 42 41 LYS CB C 32.484 0.1 1 435 42 41 LYS CG C 27.388 0.1 1 436 42 41 LYS CD C 29.896 0.1 1 437 42 41 LYS CE C 42.425 0.1 1 438 42 41 LYS N N 120.649 0.1 1 439 43 42 ARG H H 7.659 0.015 1 440 43 42 ARG HA H 4.472 0.015 1 441 43 42 ARG HB2 H 1.761 0.015 2 442 43 42 ARG HB3 H 1.671 0.015 2 443 43 42 ARG HG2 H 1.734 0.015 1 444 43 42 ARG HG3 H 1.734 0.015 1 445 43 42 ARG HD2 H 3.123 0.015 1 446 43 42 ARG HD3 H 3.123 0.015 1 447 43 42 ARG C C 176.406 0.1 1 448 43 42 ARG CA C 56.104 0.1 1 449 43 42 ARG CB C 30.866 0.1 1 450 43 42 ARG CG C 27.954 0.1 1 451 43 42 ARG CD C 43.485 0.1 1 452 43 42 ARG N N 115.732 0.1 1 453 44 43 GLY H H 8.037 0.015 1 454 44 43 GLY HA2 H 4.194 0.015 2 455 44 43 GLY HA3 H 3.545 0.015 2 456 44 43 GLY C C 174.188 0.1 1 457 44 43 GLY CA C 45.750 0.1 1 458 44 43 GLY N N 108.483 0.1 1 459 45 44 LEU H H 7.338 0.015 1 460 45 44 LEU HA H 4.424 0.015 1 461 45 44 LEU HB2 H 1.653 0.015 1 462 45 44 LEU HB3 H 1.653 0.015 1 463 45 44 LEU HG H 1.473 0.015 1 464 45 44 LEU HD1 H 0.889 0.015 2 465 45 44 LEU HD2 H 0.812 0.015 2 466 45 44 LEU C C 175.561 0.1 1 467 45 44 LEU CA C 54.810 0.1 1 468 45 44 LEU CB C 42.520 0.1 1 469 45 44 LEU CG C 27.631 0.1 1 470 45 44 LEU CD1 C 24.456 0.1 1 471 45 44 LEU CD2 C 24.072 0.1 1 472 45 44 LEU N N 121.649 0.1 1 473 46 45 LYS H H 8.355 0.015 1 474 46 45 LYS HA H 5.199 0.015 1 475 46 45 LYS HB2 H 1.732 0.015 2 476 46 45 LYS HB3 H 1.658 0.015 2 477 46 45 LYS HG2 H 1.425 0.015 2 478 46 45 LYS HG3 H 1.190 0.015 2 479 46 45 LYS HD2 H 1.671 0.015 1 480 46 45 LYS HD3 H 1.671 0.015 1 481 46 45 LYS HE2 H 2.950 0.015 1 482 46 45 LYS HE3 H 2.950 0.015 1 483 46 45 LYS C C 176.391 0.1 1 484 46 45 LYS CA C 55.680 0.1 1 485 46 45 LYS CB C 34.102 0.1 1 486 46 45 LYS CG C 25.690 0.1 1 487 46 45 LYS CD C 30.219 0.1 1 488 46 45 LYS CE C 42.515 0.1 1 489 46 45 LYS N N 123.319 0.1 1 490 47 46 VAL H H 9.404 0.015 1 491 47 46 VAL HA H 4.443 0.015 1 492 47 46 VAL HB H 2.145 0.015 1 493 47 46 VAL HG1 H 1.130 0.015 2 494 47 46 VAL HG2 H 0.958 0.015 2 495 47 46 VAL C C 174.545 0.1 1 496 47 46 VAL CA C 61.605 0.1 1 497 47 46 VAL CB C 36.043 0.1 1 498 47 46 VAL CG1 C 21.165 0.1 1 499 47 46 VAL CG2 C 20.842 0.1 1 500 47 46 VAL N N 126.723 0.1 1 501 48 47 CYS H H 8.940 0.015 1 502 48 47 CYS HA H 5.304 0.015 1 503 48 47 CYS HB2 H 3.748 0.015 2 504 48 47 CYS HB3 H 2.746 0.015 2 505 48 47 CYS C C 173.286 0.1 1 506 48 47 CYS CA C 56.650 0.1 1 507 48 47 CYS CB C 47.044 0.1 1 508 48 47 CYS N N 125.471 0.1 1 509 49 48 ALA H H 9.694 0.015 1 510 49 48 ALA HA H 4.927 0.015 1 511 49 48 ALA HB H 1.217 0.015 1 512 49 48 ALA C C 175.104 0.1 1 513 49 48 ALA CA C 50.786 0.1 1 514 49 48 ALA CB C 24.719 0.1 1 515 49 48 ALA N N 127.978 0.1 1 516 50 49 ASP H H 8.532 0.015 1 517 50 49 ASP HA H 4.613 0.015 1 518 50 49 ASP HB2 H 2.874 0.015 2 519 50 49 ASP HB3 H 2.628 0.015 2 520 50 49 ASP CA C 51.574 0.1 1 521 50 49 ASP CB C 42.764 0.1 1 522 50 49 ASP N N 121.955 0.1 1 523 51 50 PRO HA H 4.012 0.015 1 524 51 50 PRO HB2 H 2.054 0.015 2 525 51 50 PRO HB3 H 1.834 0.015 2 526 51 50 PRO HG2 H 1.764 0.015 1 527 51 50 PRO HG3 H 1.764 0.015 1 528 51 50 PRO HD2 H 4.207 0.015 2 529 51 50 PRO HD3 H 3.938 0.015 2 530 51 50 PRO C C 176.935 0.1 1 531 51 50 PRO CA C 63.870 0.1 1 532 51 50 PRO CB C 32.434 0.1 1 533 51 50 PRO CG C 27.206 0.1 1 534 51 50 PRO CD C 51.190 0.1 1 535 52 51 GLN H H 8.241 0.015 1 536 52 51 GLN HA H 4.100 0.015 1 537 52 51 GLN HB2 H 2.104 0.015 2 538 52 51 GLN HB3 H 1.959 0.015 2 539 52 51 GLN HG2 H 2.384 0.015 2 540 52 51 GLN HG3 H 2.190 0.015 2 541 52 51 GLN C C 177.035 0.1 1 542 52 51 GLN CA C 55.437 0.1 1 543 52 51 GLN CB C 29.673 0.1 1 544 52 51 GLN CG C 34.628 0.1 1 545 52 51 GLN N N 112.914 0.1 1 546 53 52 ALA H H 7.435 0.015 1 547 53 52 ALA HA H 4.352 0.015 1 548 53 52 ALA HB H 1.357 0.015 1 549 53 52 ALA C C 179.125 0.1 1 550 53 52 ALA CA C 52.221 0.1 1 551 53 52 ALA CB C 18.799 0.1 1 552 53 52 ALA N N 123.994 0.1 1 553 54 53 THR H H 8.859 0.015 1 554 54 53 THR HA H 3.708 0.015 1 555 54 53 THR HB H 4.288 0.015 1 556 54 53 THR HG2 H 1.299 0.015 1 557 54 53 THR C C 176.864 0.1 1 558 54 53 THR CA C 66.998 0.1 1 559 54 53 THR CB C 68.374 0.1 1 560 54 53 THR CG2 C 22.555 0.1 1 561 54 53 THR N N 120.429 0.1 1 562 55 54 TRP H H 8.330 0.015 1 563 55 54 TRP HA H 4.512 0.015 1 564 55 54 TRP HB2 H 3.633 0.015 2 565 55 54 TRP HB3 H 3.144 0.015 2 566 55 54 TRP HD1 H 7.674 0.015 1 567 55 54 TRP HE1 H 10.353 0.015 1 568 55 54 TRP HE3 H 7.496 0.015 1 569 55 54 TRP HZ2 H 7.386 0.015 1 570 55 54 TRP HZ3 H 6.723 0.015 1 571 55 54 TRP HH2 H 6.890 0.015 1 572 55 54 TRP C C 177.880 0.1 1 573 55 54 TRP CA C 59.239 0.1 1 574 55 54 TRP CB C 26.984 0.1 1 575 55 54 TRP CD1 C 128.165 0.1 1 576 55 54 TRP CE3 C 121.953 0.1 1 577 55 54 TRP CZ2 C 116.258 0.1 1 578 55 54 TRP CZ3 C 122.211 0.1 1 579 55 54 TRP CH2 C 123.764 0.1 1 580 55 54 TRP N N 118.310 0.1 1 581 55 54 TRP NE1 N 130.736 0.1 1 582 56 55 VAL H H 5.832 0.015 1 583 56 55 VAL HA H 2.768 0.015 1 584 56 55 VAL HB H 1.870 0.015 1 585 56 55 VAL HG1 H -0.506 0.015 2 586 56 55 VAL HG2 H 0.427 0.015 2 587 56 55 VAL C C 177.436 0.1 1 588 56 55 VAL CA C 65.987 0.1 1 589 56 55 VAL CB C 31.372 0.1 1 590 56 55 VAL CG1 C 22.075 0.1 1 591 56 55 VAL CG2 C 20.781 0.1 1 592 56 55 VAL N N 124.797 0.1 1 593 57 56 ARG H H 7.541 0.015 1 594 57 56 ARG HA H 3.727 0.015 1 595 57 56 ARG HB2 H 1.823 0.015 1 596 57 56 ARG HB3 H 1.823 0.015 1 597 57 56 ARG HG2 H 1.709 0.015 2 598 57 56 ARG HG3 H 1.449 0.015 2 599 57 56 ARG HD2 H 3.076 0.015 1 600 57 56 ARG HD3 H 3.076 0.015 1 601 57 56 ARG C C 179.597 0.1 1 602 57 56 ARG CA C 59.562 0.1 1 603 57 56 ARG CB C 30.219 0.1 1 604 57 56 ARG CG C 27.606 0.1 1 605 57 56 ARG CD C 43.829 0.1 1 606 57 56 ARG N N 119.145 0.1 1 607 58 57 ASP H H 8.477 0.015 1 608 58 57 ASP HA H 4.430 0.015 1 609 58 57 ASP HB2 H 2.805 0.015 2 610 58 57 ASP HB3 H 2.731 0.015 2 611 58 57 ASP C C 179.382 0.1 1 612 58 57 ASP CA C 57.722 0.1 1 613 58 57 ASP CB C 40.288 0.1 1 614 58 57 ASP N N 118.920 0.1 1 615 59 58 CYS H H 8.005 0.015 1 616 59 58 CYS HA H 4.869 0.015 1 617 59 58 CYS HB2 H 3.029 0.015 2 618 59 58 CYS HB3 H 2.797 0.015 2 619 59 58 CYS C C 177.579 0.1 1 620 59 58 CYS CA C 55.720 0.1 1 621 59 58 CYS CB C 34.102 0.1 1 622 59 58 CYS N N 118.566 0.1 1 623 60 59 VAL H H 8.672 0.015 1 624 60 59 VAL HA H 3.162 0.015 1 625 60 59 VAL HB H 1.859 0.015 1 626 60 59 VAL HG1 H 0.398 0.015 2 627 60 59 VAL HG2 H 0.480 0.015 2 628 60 59 VAL C C 177.565 0.1 1 629 60 59 VAL CA C 67.605 0.1 1 630 60 59 VAL CB C 31.837 0.1 1 631 60 59 VAL CG1 C 22.676 0.1 1 632 60 59 VAL CG2 C 20.842 0.1 1 633 60 59 VAL N N 122.709 0.1 1 634 61 60 ARG H H 7.989 0.015 1 635 61 60 ARG HA H 4.095 0.015 1 636 61 60 ARG HB2 H 1.931 0.015 1 637 61 60 ARG HB3 H 1.931 0.015 1 638 61 60 ARG HG2 H 1.756 0.015 2 639 61 60 ARG HG3 H 1.615 0.015 2 640 61 60 ARG HD2 H 3.170 0.015 1 641 61 60 ARG HD3 H 3.170 0.015 1 642 61 60 ARG C C 179.296 0.1 1 643 61 60 ARG CA C 59.562 0.1 1 644 61 60 ARG CB C 30.219 0.1 1 645 61 60 ARG CG C 27.954 0.1 1 646 61 60 ARG CD C 43.809 0.1 1 647 61 60 ARG N N 117.988 0.1 1 648 62 61 SER H H 7.785 0.015 1 649 62 61 SER HA H 4.259 0.015 1 650 62 61 SER HB2 H 4.093 0.015 1 651 62 61 SER HB3 H 4.093 0.015 1 652 62 61 SER C C 176.706 0.1 1 653 62 61 SER CA C 61.989 0.1 1 654 62 61 SER CB C 63.546 0.1 1 655 62 61 SER N N 113.878 0.1 1 656 63 62 MET H H 8.102 0.015 1 657 63 62 MET HA H 4.297 0.015 1 658 63 62 MET HB2 H 2.334 0.015 1 659 63 62 MET HB3 H 2.334 0.015 1 660 63 62 MET HG2 H 2.643 0.015 2 661 63 62 MET HG3 H 2.716 0.015 2 662 63 62 MET C C 178.438 0.1 1 663 63 62 MET CA C 58.268 0.1 1 664 63 62 MET CB C 33.455 0.1 1 665 63 62 MET CG C 33.455 0.1 1 666 63 62 MET N N 121.521 0.1 1 667 64 63 ASP H H 8.458 0.015 1 668 64 63 ASP HA H 4.648 0.015 1 669 64 63 ASP HB2 H 2.797 0.015 1 670 64 63 ASP HB3 H 2.797 0.015 1 671 64 63 ASP C C 177.894 0.1 1 672 64 63 ASP CA C 56.428 0.1 1 673 64 63 ASP CB C 40.553 0.1 1 674 64 63 ASP N N 121.478 0.1 1 675 65 64 ARG H H 7.977 0.015 1 676 65 64 ARG C C 177.665 0.1 1 677 65 64 ARG CA C 57.956 0.1 1 678 65 64 ARG CB C 30.587 0.1 1 679 65 64 ARG CG C 27.457 0.1 1 680 65 64 ARG CD C 43.915 0.1 1 681 65 64 ARG N N 120.128 0.1 1 682 66 65 LYS H H 7.982 0.015 1 683 66 65 LYS HA H 4.288 0.015 1 684 66 65 LYS HB2 H 1.931 0.015 1 685 66 65 LYS HB3 H 1.931 0.015 1 686 66 65 LYS HG2 H 1.563 0.015 2 687 66 65 LYS HG3 H 1.512 0.015 2 688 66 65 LYS HD2 H 1.730 0.015 1 689 66 65 LYS HD3 H 1.730 0.015 1 690 66 65 LYS HE2 H 3.028 0.015 1 691 66 65 LYS HE3 H 3.028 0.015 1 692 66 65 LYS C C 177.450 0.1 1 693 66 65 LYS CA C 57.398 0.1 1 694 66 65 LYS CB C 32.808 0.1 1 695 66 65 LYS CG C 25.032 0.1 1 696 66 65 LYS CD C 29.269 0.1 1 697 66 65 LYS CE C 42.515 0.1 1 698 66 65 LYS N N 120.255 0.1 1 699 67 66 SER H H 8.111 0.015 1 700 67 66 SER HA H 4.444 0.015 1 701 67 66 SER HB2 H 3.958 0.015 1 702 67 66 SER HB3 H 3.958 0.015 1 703 67 66 SER C C 174.746 0.1 1 704 67 66 SER CA C 59.117 0.1 1 705 67 66 SER CB C 63.870 0.1 1 706 67 66 SER N N 115.387 0.1 1 707 68 67 ASN H H 8.316 0.015 1 708 68 67 ASN HA H 4.754 0.015 1 709 68 67 ASN HB2 H 2.930 0.015 2 710 68 67 ASN HB3 H 2.806 0.015 2 711 68 67 ASN C C 175.747 0.1 1 712 68 67 ASN CA C 53.839 0.1 1 713 68 67 ASN CB C 38.955 0.1 1 714 68 67 ASN N N 120.610 0.1 1 715 69 68 THR H H 8.065 0.015 1 716 69 68 THR HA H 4.318 0.015 1 717 69 68 THR HB H 4.238 0.015 1 718 69 68 THR HG2 H 1.218 0.015 1 719 69 68 THR C C 174.903 0.1 1 720 69 68 THR CA C 62.575 0.1 1 721 69 68 THR CB C 70.012 0.1 1 722 69 68 THR CG2 C 21.813 0.1 1 723 69 68 THR N N 114.194 0.1 1 724 70 69 ARG H H 8.257 0.015 1 725 70 69 ARG HA H 4.339 0.015 1 726 70 69 ARG HB2 H 1.833 0.015 1 727 70 69 ARG HB3 H 1.833 0.015 1 728 70 69 ARG HG2 H 1.627 0.015 1 729 70 69 ARG HG3 H 1.627 0.015 1 730 70 69 ARG HD2 H 3.208 0.015 1 731 70 69 ARG HD3 H 3.208 0.015 1 732 70 69 ARG C C 176.263 0.1 1 733 70 69 ARG CA C 56.751 0.1 1 734 70 69 ARG CB C 30.866 0.1 1 735 70 69 ARG CG C 26.984 0.1 1 736 70 69 ARG CD C 43.485 0.1 1 737 70 69 ARG N N 122.870 0.1 1 738 71 70 ASN H H 8.355 0.015 1 739 71 70 ASN HA H 4.725 0.015 1 740 71 70 ASN HB2 H 2.800 0.015 1 741 71 70 ASN HB3 H 2.800 0.015 1 742 71 70 ASN C C 175.161 0.1 1 743 71 70 ASN CA C 54.304 0.1 1 744 71 70 ASN CB C 39.279 0.1 1 745 71 70 ASN N N 119.466 0.1 1 746 72 71 ASN H H 8.347 0.015 1 747 72 71 ASN HA H 4.738 0.015 1 748 72 71 ASN HB2 H 2.810 0.015 1 749 72 71 ASN HB3 H 2.810 0.015 1 750 72 71 ASN C C 175.261 0.1 1 751 72 71 ASN CA C 54.304 0.1 1 752 72 71 ASN CB C 39.279 0.1 1 753 72 71 ASN N N 119.177 0.1 1 754 73 72 MET H H 8.208 0.015 1 755 73 72 MET HA H 4.442 0.015 1 756 73 72 MET HB2 H 2.077 0.015 2 757 73 72 MET HB3 H 1.987 0.015 2 758 73 72 MET HG2 H 2.566 0.015 2 759 73 72 MET HG3 H 2.489 0.015 2 760 73 72 MET C C 176.234 0.1 1 761 73 72 MET CA C 55.801 0.1 1 762 73 72 MET CB C 33.131 0.1 1 763 73 72 MET CG C 32.181 0.1 1 764 73 72 MET N N 120.301 0.1 1 765 74 73 ILE H H 8.037 0.015 1 766 74 73 ILE HA H 4.140 0.015 1 767 74 73 ILE HB H 1.859 0.015 1 768 74 73 ILE HG12 H 1.464 0.015 2 769 74 73 ILE HG13 H 1.165 0.015 2 770 74 73 ILE HG2 H 0.886 0.015 1 771 74 73 ILE HD1 H 0.856 0.015 1 772 74 73 ILE C C 176.205 0.1 1 773 74 73 ILE CA C 61.301 0.1 1 774 74 73 ILE CB C 38.693 0.1 1 775 74 73 ILE CG1 C 27.631 0.1 1 776 74 73 ILE CG2 C 17.586 0.1 1 777 74 73 ILE CD1 C 13.076 0.1 1 778 74 73 ILE N N 121.971 0.1 1 779 75 74 GLN H H 8.436 0.015 1 780 75 74 GLN HA H 4.433 0.015 1 781 75 74 GLN HB2 H 2.101 0.015 2 782 75 74 GLN HB3 H 1.966 0.015 2 783 75 74 GLN HG2 H 2.349 0.015 1 784 75 74 GLN HG3 H 2.349 0.015 1 785 75 74 GLN C C 176.077 0.1 1 786 75 74 GLN CA C 56.104 0.1 1 787 75 74 GLN CB C 29.997 0.1 1 788 75 74 GLN CG C 34.426 0.1 1 789 75 74 GLN N N 124.861 0.1 1 790 76 75 THR H H 8.184 0.015 1 791 76 75 THR HA H 4.290 0.015 1 792 76 75 THR HB H 4.149 0.015 1 793 76 75 THR HG2 H 1.174 0.015 1 794 76 75 THR C C 174.259 0.1 1 795 76 75 THR CA C 62.252 0.1 1 796 76 75 THR CB C 70.012 0.1 1 797 76 75 THR CG2 C 22.136 0.1 1 798 76 75 THR N N 116.640 0.1 1 799 77 76 LYS H H 8.306 0.015 1 800 77 76 LYS HA H 4.607 0.015 1 801 77 76 LYS HB2 H 1.814 0.015 1 802 77 76 LYS HB3 H 1.814 0.015 1 803 77 76 LYS HG2 H 1.454 0.015 1 804 77 76 LYS HG3 H 1.454 0.015 1 805 77 76 LYS HD2 H 1.689 0.015 1 806 77 76 LYS HD3 H 1.689 0.015 1 807 77 76 LYS HE2 H 2.990 0.015 1 808 77 76 LYS HE3 H 2.990 0.015 1 809 77 76 LYS CA C 54.486 0.1 1 810 77 76 LYS CB C 32.808 0.1 1 811 77 76 LYS CG C 24.618 0.1 1 812 77 76 LYS CD C 29.572 0.1 1 813 77 76 LYS CE C 42.515 0.1 1 814 77 76 LYS N N 125.054 0.1 1 815 78 77 PRO HA H 4.501 0.015 1 816 78 77 PRO HB2 H 2.294 0.015 2 817 78 77 PRO HB3 H 1.922 0.015 2 818 78 77 PRO HG2 H 2.015 0.015 1 819 78 77 PRO HG3 H 2.015 0.015 1 820 78 77 PRO HD2 H 3.830 0.015 2 821 78 77 PRO HD3 H 3.649 0.015 2 822 78 77 PRO C C 177.293 0.1 1 823 78 77 PRO CA C 63.243 0.1 1 824 78 77 PRO CB C 32.484 0.1 1 825 78 77 PRO CG C 27.489 0.1 1 826 78 77 PRO CD C 50.826 0.1 1 827 79 78 THR H H 8.265 0.015 1 828 79 78 THR HA H 4.333 0.015 1 829 79 78 THR HB H 4.301 0.015 1 830 79 78 THR HG2 H 1.216 0.015 1 831 79 78 THR C C 175.390 0.1 1 832 79 78 THR CA C 62.252 0.1 1 833 79 78 THR CB C 70.012 0.1 1 834 79 78 THR CG2 C 22.136 0.1 1 835 79 78 THR N N 114.488 0.1 1 836 80 79 GLY H H 8.387 0.015 1 837 80 79 GLY HA2 H 4.045 0.015 1 838 80 79 GLY HA3 H 4.045 0.015 1 839 80 79 GLY C C 174.574 0.1 1 840 80 79 GLY CA C 45.750 0.1 1 841 80 79 GLY N N 111.116 0.1 1 842 81 80 THR H H 8.094 0.015 1 843 81 80 THR HA H 4.352 0.015 1 844 81 80 THR HB H 4.288 0.015 1 845 81 80 THR HG2 H 1.190 0.015 1 846 81 80 THR C C 174.917 0.1 1 847 81 80 THR CA C 62.575 0.1 1 848 81 80 THR CB C 69.688 0.1 1 849 81 80 THR CG2 C 21.861 0.1 1 850 81 80 THR N N 113.814 0.1 1 851 82 81 GLN H H 8.460 0.015 1 852 82 81 GLN HA H 4.337 0.015 1 853 82 81 GLN HB2 H 2.103 0.015 2 854 82 81 GLN HB3 H 2.013 0.015 2 855 82 81 GLN HG2 H 2.360 0.015 1 856 82 81 GLN HG3 H 2.360 0.015 1 857 82 81 GLN C C 176.000 0.1 1 858 82 81 GLN CA C 56.104 0.1 1 859 82 81 GLN CB C 29.572 0.1 1 860 82 81 GLN CG C 33.779 0.1 1 861 82 81 GLN N N 122.998 0.1 1 862 83 82 GLN H H 8.436 0.015 1 863 83 82 GLN HA H 4.332 0.015 1 864 83 82 GLN HB2 H 2.103 0.015 2 865 83 82 GLN HB3 H 2.000 0.015 2 866 83 82 GLN HG2 H 2.373 0.015 1 867 83 82 GLN HG3 H 2.373 0.015 1 868 83 82 GLN C C 176.148 0.1 1 869 83 82 GLN CA C 56.104 0.1 1 870 83 82 GLN CB C 29.572 0.1 1 871 83 82 GLN CG C 33.920 0.1 1 872 83 82 GLN N N 121.938 0.1 1 873 84 83 SER H H 8.404 0.015 1 874 84 83 SER HA H 4.519 0.015 1 875 84 83 SER HB2 H 3.890 0.015 1 876 84 83 SER HB3 H 3.890 0.015 1 877 84 83 SER C C 174.903 0.1 1 878 84 83 SER CA C 58.794 0.1 1 879 84 83 SER CB C 63.870 0.1 1 880 84 83 SER N N 117.410 0.1 1 881 85 84 THR H H 8.192 0.015 1 882 85 84 THR HA H 4.378 0.015 1 883 85 84 THR HB H 4.301 0.015 1 884 85 84 THR HG2 H 1.190 0.015 1 885 85 84 THR C C 174.417 0.1 1 886 85 84 THR CA C 62.252 0.1 1 887 85 84 THR CB C 70.012 0.1 1 888 85 84 THR CG2 C 21.711 0.1 1 889 85 84 THR N N 115.612 0.1 1 890 86 85 ASN H H 8.428 0.015 1 891 86 85 ASN HA H 4.764 0.015 1 892 86 85 ASN HB2 H 2.861 0.015 2 893 86 85 ASN HB3 H 2.771 0.015 2 894 86 85 ASN C C 175.476 0.1 1 895 86 85 ASN CA C 53.839 0.1 1 896 86 85 ASN CB C 38.895 0.1 1 897 86 85 ASN N N 121.296 0.1 1 898 87 86 THR H H 8.102 0.015 1 899 87 86 THR HA H 4.290 0.015 1 900 87 86 THR HB H 4.259 0.015 1 901 87 86 THR HG2 H 1.178 0.015 1 902 87 86 THR C C 174.359 0.1 1 903 87 86 THR CA C 62.252 0.1 1 904 87 86 THR CB C 69.830 0.1 1 905 87 86 THR CG2 C 22.136 0.1 1 906 87 86 THR N N 114.938 0.1 1 907 88 87 ALA H H 8.233 0.015 1 908 88 87 ALA HA H 4.367 0.015 1 909 88 87 ALA HB H 1.382 0.015 1 910 88 87 ALA C C 177.708 0.1 1 911 88 87 ALA CA C 52.869 0.1 1 912 88 87 ALA CB C 19.649 0.1 1 913 88 87 ALA N N 126.659 0.1 1 914 89 88 VAL H H 8.037 0.015 1 915 89 88 VAL HA H 4.147 0.015 1 916 89 88 VAL HB H 2.063 0.015 1 917 89 88 VAL HG1 H 0.933 0.015 2 918 89 88 VAL C C 176.363 0.1 1 919 89 88 VAL CA C 62.575 0.1 1 920 89 88 VAL CB C 32.707 0.1 1 921 89 88 VAL CG1 C 20.842 0.1 1 922 89 88 VAL N N 119.498 0.1 1 923 90 89 THR H H 8.184 0.015 1 924 90 89 THR HA H 4.359 0.015 1 925 90 89 THR HB H 4.145 0.015 1 926 90 89 THR HG2 H 1.175 0.015 1 927 90 89 THR C C 174.431 0.1 1 928 90 89 THR CA C 61.544 0.1 1 929 90 89 THR CB C 70.335 0.1 1 930 90 89 THR CG2 C 22.136 0.1 1 931 90 89 THR N N 118.695 0.1 1 932 91 90 LEU H H 8.371 0.015 1 933 91 90 LEU HA H 4.469 0.015 1 934 91 90 LEU HB2 H 1.679 0.015 1 935 91 90 LEU HB3 H 1.679 0.015 1 936 91 90 LEU HG H 1.627 0.015 1 937 91 90 LEU HD1 H 0.921 0.015 2 938 91 90 LEU HD2 H 0.869 0.015 2 939 91 90 LEU C C 177.536 0.1 1 940 91 90 LEU CA C 55.457 0.1 1 941 91 90 LEU CB C 42.838 0.1 1 942 91 90 LEU CG C 27.307 0.1 1 943 91 90 LEU CD1 C 25.366 0.1 1 944 91 90 LEU CD2 C 23.748 0.1 1 945 91 90 LEU N N 125.503 0.1 1 946 92 91 THR H H 8.068 0.015 1 947 92 91 THR HA H 4.391 0.015 1 948 92 91 THR HB H 4.262 0.015 1 949 92 91 THR HG2 H 1.190 0.015 1 950 92 91 THR C C 174.245 0.1 1 951 92 91 THR CA C 61.989 0.1 1 952 92 91 THR CB C 70.012 0.1 1 953 92 91 THR CG2 C 21.489 0.1 1 954 92 91 THR N N 114.085 0.1 1 955 93 92 GLY H H 7.915 0.015 1 956 93 92 GLY N N 117.346 0.1 1 stop_ save_