data_34318 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the globular domain from human histone H1.0 ; _BMRB_accession_number 34318 _BMRB_flat_file_name bmr34318.str _Entry_type original _Submission_date 2018-09-23 _Accession_date 2018-09-23 _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 Martinsen J. H. . 2 Bugge K. . . 3 Kragelund B. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 385 "13C chemical shifts" 311 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-08 original BMRB . stop_ _Original_release_date 2019-10-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Micromolar affinity association of an IDP and a folded protein without the involvement of persistent binding sites ; _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 Bugge K. . . 2 Martinsen J. H. . 3 Fernandes C. B. . 4 Borgia A. . . 5 Schuler B. . . 6 Best R. . . 7 Kragelund B. B. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Histone H1.0' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8163.378 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GDHPKYSDMIVAAIQAEKNR AGSSRQSIQKYIKSHYKVGE NADSQIKLSIKRLVTTGVLK QTKGVGASGSFRLAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 HIS 4 PRO 5 LYS 6 TYR 7 SER 8 ASP 9 MET 10 ILE 11 VAL 12 ALA 13 ALA 14 ILE 15 GLN 16 ALA 17 GLU 18 LYS 19 ASN 20 ARG 21 ALA 22 GLY 23 SER 24 SER 25 ARG 26 GLN 27 SER 28 ILE 29 GLN 30 LYS 31 TYR 32 ILE 33 LYS 34 SER 35 HIS 36 TYR 37 LYS 38 VAL 39 GLY 40 GLU 41 ASN 42 ALA 43 ASP 44 SER 45 GLN 46 ILE 47 LYS 48 LEU 49 SER 50 ILE 51 LYS 52 ARG 53 LEU 54 VAL 55 THR 56 THR 57 GLY 58 VAL 59 LEU 60 LYS 61 GLN 62 THR 63 LYS 64 GLY 65 VAL 66 GLY 67 ALA 68 SER 69 GLY 70 SER 71 PHE 72 ARG 73 LEU 74 ALA 75 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'H1F0, H1FV' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.925 mM [U-99% 13C; U-99% 15N] H1-GD, 10 mM Tris, 157 mM KCl, 0.1 mM EDTA, 0.125 mM DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.925 mM '[U-99% 13C; U-99% 15N]' Tris 10 mM 'natural abundance' KCl 157 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' DSS 0.125 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.25 mM [U-99% 13C; U-99% 15N] H1-GD, 10 mM Tris, 157 mM KCl, 0.1 mM EDTA, 0.125 mM DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.25 mM '[U-99% 13C; U-99% 15N]' Tris 10 mM 'natural abundance' KCl 157 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' DSS 0.125 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name Xplor-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 750 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 165 . mM pH 7.4 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCA' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.463 0.002 2 2 1 1 GLY HA3 H 3.966 0.002 2 3 1 1 GLY CA C 44.240 0.034 1 4 2 2 ASP C C 175.029 0.000 1 5 3 3 HIS H H 7.680 0.002 1 6 3 3 HIS HA H 5.047 0.001 1 7 3 3 HIS HB2 H 3.137 0.003 1 8 3 3 HIS HE1 H 7.667 0.002 1 9 3 3 HIS CA C 53.837 0.029 1 10 3 3 HIS CB C 27.715 0.000 1 11 3 3 HIS CE1 C 139.120 0.000 1 12 3 3 HIS N N 117.257 0.028 1 13 4 4 PRO HA H 4.541 0.002 1 14 4 4 PRO HB2 H 2.490 0.004 1 15 4 4 PRO HG2 H 1.943 0.060 1 16 4 4 PRO HD2 H 3.975 0.001 2 17 4 4 PRO HD3 H 3.293 0.004 2 18 4 4 PRO C C 175.598 0.000 1 19 4 4 PRO CA C 62.279 0.049 1 20 4 4 PRO CB C 32.042 0.070 1 21 4 4 PRO CG C 27.606 0.000 1 22 4 4 PRO CD C 51.217 0.019 1 23 5 5 LYS H H 8.750 0.007 1 24 5 5 LYS HA H 4.327 0.001 1 25 5 5 LYS HB2 H 2.039 0.003 2 26 5 5 LYS HB3 H 1.817 0.002 2 27 5 5 LYS HG2 H 1.586 0.000 1 28 5 5 LYS C C 178.203 0.000 1 29 5 5 LYS CA C 56.665 0.019 1 30 5 5 LYS CB C 32.616 0.041 1 31 5 5 LYS CG C 24.905 0.000 1 32 5 5 LYS N N 119.685 0.065 1 33 6 6 TYR H H 8.875 0.005 1 34 6 6 TYR HA H 3.859 0.004 1 35 6 6 TYR HB2 H 3.042 0.004 2 36 6 6 TYR HB3 H 2.682 0.003 2 37 6 6 TYR HD1 H 7.064 0.001 1 38 6 6 TYR HD2 H 7.064 0.001 1 39 6 6 TYR HE1 H 6.672 0.000 1 40 6 6 TYR HE2 H 6.672 0.000 1 41 6 6 TYR C C 178.440 0.000 1 42 6 6 TYR CA C 63.829 0.036 1 43 6 6 TYR CB C 38.126 0.059 1 44 6 6 TYR CD1 C 132.345 0.005 1 45 6 6 TYR CD2 C 132.345 0.005 1 46 6 6 TYR CE1 C 118.201 0.054 1 47 6 6 TYR CE2 C 118.201 0.054 1 48 6 6 TYR N N 121.406 0.018 1 49 7 7 SER H H 8.791 0.008 1 50 7 7 SER HA H 4.122 0.000 1 51 7 7 SER HB2 H 3.910 0.009 1 52 7 7 SER C C 175.492 0.000 1 53 7 7 SER CA C 61.707 0.000 1 54 7 7 SER CB C 64.785 0.011 1 55 7 7 SER N N 112.831 0.025 1 56 8 8 ASP H H 6.696 0.005 1 57 8 8 ASP HA H 4.417 0.004 1 58 8 8 ASP HB2 H 2.654 0.001 2 59 8 8 ASP HB3 H 2.706 0.004 2 60 8 8 ASP C C 179.285 0.000 1 61 8 8 ASP CA C 57.091 0.049 1 62 8 8 ASP CB C 40.670 0.000 1 63 8 8 ASP N N 120.501 0.031 1 64 9 9 MET H H 7.797 0.001 1 65 9 9 MET HA H 3.850 0.008 1 66 9 9 MET HB2 H 2.008 0.001 1 67 9 9 MET C C 177.069 0.000 1 68 9 9 MET CA C 60.080 0.000 1 69 9 9 MET CB C 31.878 0.090 1 70 9 9 MET N N 120.657 0.024 1 71 10 10 ILE H H 8.309 0.003 1 72 10 10 ILE HA H 3.483 0.003 1 73 10 10 ILE HB H 1.769 0.002 1 74 10 10 ILE HG12 H 1.005 0.000 2 75 10 10 ILE HG13 H 1.842 0.004 2 76 10 10 ILE HG2 H 0.705 0.003 1 77 10 10 ILE HD1 H 0.874 0.002 1 78 10 10 ILE C C 177.108 0.000 1 79 10 10 ILE CA C 65.558 0.065 1 80 10 10 ILE CB C 38.447 0.012 1 81 10 10 ILE CG1 C 30.047 0.032 1 82 10 10 ILE CG2 C 17.977 0.015 1 83 10 10 ILE CD1 C 15.856 0.000 1 84 10 10 ILE N N 118.581 0.012 1 85 11 11 VAL H H 7.647 0.002 1 86 11 11 VAL HA H 3.396 0.004 1 87 11 11 VAL HB H 2.053 0.006 1 88 11 11 VAL HG1 H 0.902 0.002 2 89 11 11 VAL HG2 H 1.003 0.016 2 90 11 11 VAL C C 177.622 0.000 1 91 11 11 VAL CA C 67.684 0.092 1 92 11 11 VAL CB C 31.866 0.027 1 93 11 11 VAL CG1 C 22.461 0.000 1 94 11 11 VAL CG2 C 22.461 0.000 1 95 11 11 VAL N N 118.553 0.016 1 96 12 12 ALA H H 7.780 0.003 1 97 12 12 ALA HA H 4.027 0.003 1 98 12 12 ALA HB H 1.594 0.004 1 99 12 12 ALA C C 180.292 0.000 1 100 12 12 ALA CA C 55.176 0.082 1 101 12 12 ALA CB C 18.128 0.024 1 102 12 12 ALA N N 120.696 0.024 1 103 13 13 ALA H H 7.907 0.003 1 104 13 13 ALA HA H 2.376 0.003 1 105 13 13 ALA HB H 1.457 0.003 1 106 13 13 ALA C C 180.000 0.000 1 107 13 13 ALA CA C 54.582 0.045 1 108 13 13 ALA CB C 20.128 0.051 1 109 13 13 ALA N N 121.052 0.008 1 110 14 14 ILE H H 7.875 0.003 1 111 14 14 ILE HA H 3.758 0.002 1 112 14 14 ILE HB H 1.765 0.005 1 113 14 14 ILE HG12 H 0.928 0.002 1 114 14 14 ILE HG2 H 1.006 0.003 1 115 14 14 ILE HD1 H 0.670 0.004 1 116 14 14 ILE C C 180.128 0.000 1 117 14 14 ILE CA C 64.720 0.047 1 118 14 14 ILE CB C 38.563 0.031 1 119 14 14 ILE CG1 C 29.385 0.000 1 120 14 14 ILE CG2 C 17.027 0.000 1 121 14 14 ILE CD1 C 16.000 0.032 1 122 14 14 ILE N N 119.302 0.018 1 123 15 15 GLN H H 8.542 0.004 1 124 15 15 GLN HA H 4.084 0.005 1 125 15 15 GLN HB2 H 2.160 0.012 2 126 15 15 GLN HB3 H 2.076 0.009 2 127 15 15 GLN HG2 H 2.541 0.006 2 128 15 15 GLN HG3 H 2.479 0.002 2 129 15 15 GLN HE21 H 7.648 0.004 1 130 15 15 GLN HE22 H 7.001 0.002 1 131 15 15 GLN C C 177.700 0.000 1 132 15 15 GLN CA C 58.435 0.031 1 133 15 15 GLN CB C 28.567 0.017 1 134 15 15 GLN CG C 33.928 0.000 1 135 15 15 GLN N N 119.497 0.005 1 136 15 15 GLN NE2 N 112.379 0.053 1 137 16 16 ALA H H 7.652 0.004 1 138 16 16 ALA HA H 4.063 0.007 1 139 16 16 ALA HB H 1.235 0.004 1 140 16 16 ALA C C 178.817 0.000 1 141 16 16 ALA CA C 53.626 0.048 1 142 16 16 ALA CB C 19.183 0.028 1 143 16 16 ALA N N 119.684 0.012 1 144 17 17 GLU H H 7.207 0.003 1 145 17 17 GLU HA H 4.029 0.005 1 146 17 17 GLU HB2 H 2.059 0.004 1 147 17 17 GLU HG2 H 2.384 0.014 2 148 17 17 GLU HG3 H 2.271 0.004 2 149 17 17 GLU C C 176.538 0.000 1 150 17 17 GLU CA C 57.400 0.047 1 151 17 17 GLU CB C 30.032 0.030 1 152 17 17 GLU CG C 36.442 0.000 1 153 17 17 GLU N N 118.361 0.019 1 154 18 18 LYS H H 7.899 0.003 1 155 18 18 LYS HA H 4.043 0.003 1 156 18 18 LYS HB2 H 1.809 0.004 2 157 18 18 LYS HB3 H 1.922 0.003 2 158 18 18 LYS HG2 H 1.468 0.007 2 159 18 18 LYS HG3 H 1.411 0.002 2 160 18 18 LYS HD2 H 1.724 0.007 1 161 18 18 LYS HE2 H 3.033 0.004 1 162 18 18 LYS C C 176.248 0.000 1 163 18 18 LYS CA C 56.876 0.050 1 164 18 18 LYS CB C 31.485 0.060 1 165 18 18 LYS CG C 24.846 0.051 1 166 18 18 LYS CD C 29.342 0.000 1 167 18 18 LYS CE C 42.336 0.062 1 168 18 18 LYS N N 118.698 0.011 1 169 19 19 ASN H H 8.765 0.001 1 170 19 19 ASN HA H 4.684 0.002 1 171 19 19 ASN HB2 H 2.837 0.007 2 172 19 19 ASN HB3 H 2.569 0.004 2 173 19 19 ASN HD21 H 6.944 0.004 1 174 19 19 ASN HD22 H 7.705 0.004 1 175 19 19 ASN CA C 53.211 0.037 1 176 19 19 ASN CB C 39.061 0.036 1 177 19 19 ASN N N 119.226 0.010 1 178 19 19 ASN ND2 N 112.915 0.106 1 179 20 20 ARG HA H 4.101 0.004 1 180 20 20 ARG HB2 H 1.915 0.004 1 181 20 20 ARG HG2 H 1.731 0.004 1 182 20 20 ARG HD2 H 3.246 0.002 1 183 20 20 ARG C C 177.031 0.000 1 184 20 20 ARG CA C 58.461 0.053 1 185 20 20 ARG CB C 29.833 0.080 1 186 20 20 ARG CG C 27.077 0.000 1 187 20 20 ARG CD C 43.250 0.000 1 188 21 21 ALA H H 8.531 0.002 1 189 21 21 ALA HA H 4.330 0.005 1 190 21 21 ALA HB H 1.371 0.004 1 191 21 21 ALA C C 177.722 0.000 1 192 21 21 ALA CA C 52.346 0.036 1 193 21 21 ALA CB C 19.137 0.019 1 194 21 21 ALA N N 120.613 0.018 1 195 22 22 GLY H H 7.651 0.002 1 196 22 22 GLY HA2 H 3.999 0.001 2 197 22 22 GLY HA3 H 3.878 0.007 2 198 22 22 GLY C C 173.009 0.000 1 199 22 22 GLY CA C 44.190 0.020 1 200 22 22 GLY N N 106.219 0.021 1 201 23 23 SER H H 8.881 0.005 1 202 23 23 SER HA H 4.973 0.003 1 203 23 23 SER HB2 H 3.957 0.005 1 204 23 23 SER C C 173.963 0.000 1 205 23 23 SER CA C 58.645 0.029 1 206 23 23 SER CB C 66.357 0.053 1 207 23 23 SER N N 115.648 0.009 1 208 24 24 SER H H 9.207 0.004 1 209 24 24 SER HA H 4.991 0.000 1 210 24 24 SER C C 175.099 0.000 1 211 24 24 SER CA C 56.817 0.017 1 212 24 24 SER CB C 65.616 0.003 1 213 24 24 SER N N 120.995 0.030 1 214 25 25 ARG H H 9.469 0.004 1 215 25 25 ARG HA H 3.853 0.004 1 216 25 25 ARG HB2 H 2.004 0.003 1 217 25 25 ARG HG2 H 1.593 0.005 1 218 25 25 ARG HD2 H 3.271 0.005 1 219 25 25 ARG C C 178.055 0.000 1 220 25 25 ARG CA C 60.896 0.057 1 221 25 25 ARG CB C 29.657 0.011 1 222 25 25 ARG CG C 27.833 0.050 1 223 25 25 ARG CD C 43.507 0.021 1 224 25 25 ARG N N 121.266 0.023 1 225 26 26 GLN H H 8.745 0.001 1 226 26 26 GLN HA H 4.096 0.001 1 227 26 26 GLN HB2 H 2.173 0.002 2 228 26 26 GLN HB3 H 2.065 0.004 2 229 26 26 GLN HG2 H 2.551 0.001 2 230 26 26 GLN HG3 H 2.474 0.002 2 231 26 26 GLN HE21 H 6.824 0.003 1 232 26 26 GLN HE22 H 7.198 0.004 1 233 26 26 GLN C C 178.702 0.000 1 234 26 26 GLN CA C 59.864 0.040 1 235 26 26 GLN CB C 27.912 0.002 1 236 26 26 GLN CG C 34.300 0.000 1 237 26 26 GLN N N 117.124 0.009 1 238 26 26 GLN NE2 N 111.398 0.074 1 239 27 27 SER H H 8.477 0.002 1 240 27 27 SER HA H 4.240 0.013 1 241 27 27 SER HB2 H 4.071 0.003 1 242 27 27 SER C C 177.735 0.000 1 243 27 27 SER CA C 62.015 0.042 1 244 27 27 SER CB C 62.730 0.039 1 245 27 27 SER N N 118.799 0.015 1 246 28 28 ILE H H 8.402 0.003 1 247 28 28 ILE HA H 3.671 0.002 1 248 28 28 ILE HB H 1.963 0.004 1 249 28 28 ILE HG12 H 0.780 0.004 1 250 28 28 ILE HG2 H 0.899 0.005 1 251 28 28 ILE HD1 H 0.669 0.007 1 252 28 28 ILE C C 177.674 0.000 1 253 28 28 ILE CA C 65.870 0.051 1 254 28 28 ILE CB C 38.779 0.049 1 255 28 28 ILE CG1 C 29.573 0.013 1 256 28 28 ILE CG2 C 18.777 0.037 1 257 28 28 ILE CD1 C 14.350 0.047 1 258 28 28 ILE N N 124.632 0.009 1 259 29 29 GLN H H 8.680 0.005 1 260 29 29 GLN HA H 3.954 0.003 1 261 29 29 GLN HB2 H 2.356 0.002 2 262 29 29 GLN HB3 H 2.162 0.002 2 263 29 29 GLN HG2 H 2.445 0.001 2 264 29 29 GLN HG3 H 2.375 0.000 2 265 29 29 GLN HE21 H 6.946 0.004 1 266 29 29 GLN HE22 H 7.321 0.002 1 267 29 29 GLN C C 177.444 0.000 1 268 29 29 GLN CA C 60.118 0.018 1 269 29 29 GLN CB C 28.908 0.021 1 270 29 29 GLN CG C 34.514 0.000 1 271 29 29 GLN N N 118.583 0.015 1 272 29 29 GLN NE2 N 110.358 0.079 1 273 30 30 LYS H H 8.181 0.002 1 274 30 30 LYS HA H 4.096 0.000 1 275 30 30 LYS HB2 H 2.043 0.000 2 276 30 30 LYS HB3 H 1.976 0.000 2 277 30 30 LYS HD2 H 1.577 0.000 1 278 30 30 LYS C C 179.896 0.000 1 279 30 30 LYS CA C 59.495 0.028 1 280 30 30 LYS CB C 32.639 0.007 1 281 30 30 LYS N N 118.573 0.022 1 282 31 31 TYR H H 8.509 0.002 1 283 31 31 TYR HA H 4.148 0.005 1 284 31 31 TYR HB2 H 3.278 0.001 2 285 31 31 TYR HB3 H 3.319 0.000 2 286 31 31 TYR HD1 H 6.927 0.002 1 287 31 31 TYR HD2 H 6.927 0.002 1 288 31 31 TYR HE1 H 6.413 0.000 1 289 31 31 TYR HE2 H 6.413 0.000 1 290 31 31 TYR C C 179.581 0.000 1 291 31 31 TYR CA C 62.370 0.006 1 292 31 31 TYR CB C 38.449 0.013 1 293 31 31 TYR CD1 C 132.991 0.017 1 294 31 31 TYR CD2 C 132.991 0.017 1 295 31 31 TYR CE1 C 117.326 0.000 1 296 31 31 TYR CE2 C 117.326 0.000 1 297 31 31 TYR N N 121.298 0.013 1 298 32 32 ILE H H 8.957 0.003 1 299 32 32 ILE HA H 3.953 0.003 1 300 32 32 ILE HB H 2.054 0.006 1 301 32 32 ILE HG12 H 1.124 0.007 1 302 32 32 ILE HG2 H 1.054 0.006 1 303 32 32 ILE HD1 H 0.795 0.002 1 304 32 32 ILE C C 177.379 0.000 1 305 32 32 ILE CA C 66.965 0.057 1 306 32 32 ILE CB C 38.056 0.029 1 307 32 32 ILE CG1 C 31.174 0.110 1 308 32 32 ILE CG2 C 16.995 0.024 1 309 32 32 ILE CD1 C 15.271 0.000 1 310 32 32 ILE N N 121.177 0.035 1 311 33 33 LYS H H 8.274 0.002 1 312 33 33 LYS HA H 4.116 0.002 1 313 33 33 LYS HB2 H 2.002 0.005 2 314 33 33 LYS HB3 H 1.808 0.005 2 315 33 33 LYS HG2 H 1.394 0.003 1 316 33 33 LYS C C 177.581 0.000 1 317 33 33 LYS CA C 59.497 0.051 1 318 33 33 LYS CB C 32.105 0.016 1 319 33 33 LYS CG C 26.834 0.030 1 320 33 33 LYS N N 115.695 0.022 1 321 34 34 SER H H 7.602 0.003 1 322 34 34 SER HA H 4.450 0.001 1 323 34 34 SER HB2 H 3.724 0.023 2 324 34 34 SER HB3 H 3.811 0.003 2 325 34 34 SER C C 175.382 0.000 1 326 34 34 SER CA C 59.041 0.027 1 327 34 34 SER CB C 64.258 0.048 1 328 34 34 SER N N 109.053 0.077 1 329 35 35 HIS H H 7.658 0.004 1 330 35 35 HIS HA H 4.249 0.002 1 331 35 35 HIS HB2 H 2.347 0.005 2 332 35 35 HIS HB3 H 2.087 0.006 2 333 35 35 HIS HD2 H 6.623 0.000 1 334 35 35 HIS HE1 H 7.936 0.001 1 335 35 35 HIS C C 172.975 0.000 1 336 35 35 HIS CA C 57.945 0.021 1 337 35 35 HIS CB C 30.020 0.083 1 338 35 35 HIS CD2 C 119.978 0.000 1 339 35 35 HIS CE1 C 136.313 0.000 1 340 35 35 HIS N N 117.078 0.046 1 341 36 36 TYR H H 8.240 0.005 1 342 36 36 TYR HA H 4.928 0.006 1 343 36 36 TYR HB2 H 2.745 0.001 2 344 36 36 TYR HB3 H 2.912 0.002 2 345 36 36 TYR HD1 H 7.426 0.000 1 346 36 36 TYR HD2 H 7.426 0.000 1 347 36 36 TYR HE1 H 6.801 0.001 1 348 36 36 TYR HE2 H 6.801 0.001 1 349 36 36 TYR C C 174.890 0.000 1 350 36 36 TYR CA C 56.293 0.045 1 351 36 36 TYR CB C 42.597 0.031 1 352 36 36 TYR CD1 C 134.599 0.010 1 353 36 36 TYR CD2 C 134.599 0.010 1 354 36 36 TYR CE1 C 117.475 0.010 1 355 36 36 TYR CE2 C 117.475 0.010 1 356 36 36 TYR N N 118.187 0.022 1 357 37 37 LYS H H 9.079 0.006 1 358 37 37 LYS HA H 4.576 0.002 1 359 37 37 LYS HB2 H 1.939 0.009 2 360 37 37 LYS HB3 H 1.812 0.004 2 361 37 37 LYS HG2 H 1.418 0.012 2 362 37 37 LYS HG3 H 1.522 0.001 2 363 37 37 LYS HD2 H 1.739 0.002 1 364 37 37 LYS HE2 H 3.024 0.008 1 365 37 37 LYS C C 176.315 0.000 1 366 37 37 LYS CA C 55.108 0.064 1 367 37 37 LYS CB C 31.352 0.000 1 368 37 37 LYS CG C 24.743 0.020 1 369 37 37 LYS CD C 29.020 0.057 1 370 37 37 LYS CE C 42.392 0.086 1 371 37 37 LYS N N 124.065 0.041 1 372 38 38 VAL H H 7.784 0.006 1 373 38 38 VAL HA H 4.385 0.004 1 374 38 38 VAL HB H 2.357 0.005 1 375 38 38 VAL HG1 H 0.857 0.003 2 376 38 38 VAL HG2 H 0.269 0.002 2 377 38 38 VAL C C 176.709 0.000 1 378 38 38 VAL CA C 60.094 0.051 1 379 38 38 VAL CB C 33.610 0.070 1 380 38 38 VAL CG1 C 18.934 0.019 1 381 38 38 VAL CG2 C 22.685 0.000 1 382 38 38 VAL N N 115.066 0.024 1 383 39 39 GLY H H 8.416 0.003 1 384 39 39 GLY HA2 H 4.120 0.242 2 385 39 39 GLY HA3 H 3.948 0.000 2 386 39 39 GLY C C 175.208 0.000 1 387 39 39 GLY CA C 44.191 0.037 1 388 39 39 GLY N N 108.121 0.009 1 389 40 40 GLU H H 8.798 0.001 1 390 40 40 GLU HA H 4.168 0.003 1 391 40 40 GLU HB2 H 2.044 0.001 2 392 40 40 GLU HB3 H 2.119 0.001 2 393 40 40 GLU HG2 H 2.380 0.009 2 394 40 40 GLU HG3 H 2.362 0.001 2 395 40 40 GLU C C 177.119 0.000 1 396 40 40 GLU CA C 58.306 0.024 1 397 40 40 GLU CB C 29.517 0.008 1 398 40 40 GLU CG C 36.514 0.000 1 399 40 40 GLU N N 118.865 0.004 1 400 41 41 ASN H H 8.592 0.002 1 401 41 41 ASN HA H 4.906 0.007 1 402 41 41 ASN HB2 H 2.926 0.028 2 403 41 41 ASN HB3 H 3.046 0.016 2 404 41 41 ASN HD21 H 7.727 0.002 1 405 41 41 ASN HD22 H 7.114 0.004 1 406 41 41 ASN C C 175.704 0.000 1 407 41 41 ASN CA C 52.907 0.300 1 408 41 41 ASN CB C 37.357 0.060 1 409 41 41 ASN N N 117.484 0.015 1 410 41 41 ASN ND2 N 112.397 0.070 1 411 42 42 ALA H H 7.527 0.003 1 412 42 42 ALA HA H 4.156 0.006 1 413 42 42 ALA HB H 1.511 0.004 1 414 42 42 ALA C C 178.840 0.000 1 415 42 42 ALA CA C 55.803 0.054 1 416 42 42 ALA CB C 19.350 0.061 1 417 42 42 ALA N N 121.445 0.011 1 418 43 43 ASP H H 8.754 0.001 1 419 43 43 ASP HA H 4.193 0.002 1 420 43 43 ASP HB2 H 2.657 0.001 2 421 43 43 ASP HB3 H 2.580 0.001 2 422 43 43 ASP C C 179.277 0.000 1 423 43 43 ASP CA C 58.653 0.010 1 424 43 43 ASP CB C 39.464 0.022 1 425 43 43 ASP N N 116.691 0.010 1 426 44 44 SER H H 8.083 0.001 1 427 44 44 SER HA H 4.129 0.003 1 428 44 44 SER HB2 H 3.919 0.002 2 429 44 44 SER HB3 H 3.893 0.003 2 430 44 44 SER C C 177.056 0.000 1 431 44 44 SER CA C 61.256 0.037 1 432 44 44 SER CB C 62.420 0.021 1 433 44 44 SER N N 114.853 0.012 1 434 45 45 GLN H H 7.818 0.005 1 435 45 45 GLN HA H 3.809 0.003 1 436 45 45 GLN HB2 H 1.360 0.008 1 437 45 45 GLN HG2 H 2.026 0.001 2 438 45 45 GLN HG3 H 1.960 0.001 2 439 45 45 GLN HE21 H 7.267 0.003 1 440 45 45 GLN HE22 H 6.913 0.002 1 441 45 45 GLN C C 179.347 0.000 1 442 45 45 GLN CA C 58.295 0.036 1 443 45 45 GLN CB C 27.481 0.021 1 444 45 45 GLN CG C 34.006 0.000 1 445 45 45 GLN N N 121.226 0.051 1 446 45 45 GLN NE2 N 114.173 0.070 1 447 46 46 ILE H H 8.934 0.005 1 448 46 46 ILE HA H 3.443 0.003 1 449 46 46 ILE HB H 1.986 0.005 1 450 46 46 ILE HG12 H 0.876 0.004 1 451 46 46 ILE HG2 H 0.807 0.003 1 452 46 46 ILE HD1 H 0.981 0.004 1 453 46 46 ILE C C 176.780 0.000 1 454 46 46 ILE CA C 66.182 0.093 1 455 46 46 ILE CB C 38.307 0.038 1 456 46 46 ILE CG1 C 30.626 0.027 1 457 46 46 ILE CG2 C 17.606 0.013 1 458 46 46 ILE CD1 C 15.406 0.071 1 459 46 46 ILE N N 121.954 0.037 1 460 47 47 LYS H H 7.650 0.001 1 461 47 47 LYS HA H 3.703 0.004 1 462 47 47 LYS HB2 H 1.866 0.004 2 463 47 47 LYS HB3 H 1.920 0.004 2 464 47 47 LYS HG2 H 1.279 0.005 2 465 47 47 LYS HG3 H 1.532 0.004 2 466 47 47 LYS HD2 H 1.673 0.002 1 467 47 47 LYS HE2 H 2.920 0.002 1 468 47 47 LYS C C 179.142 0.000 1 469 47 47 LYS CA C 60.727 0.038 1 470 47 47 LYS CB C 32.697 0.005 1 471 47 47 LYS CG C 25.579 0.075 1 472 47 47 LYS CD C 29.940 0.030 1 473 47 47 LYS CE C 41.985 0.082 1 474 47 47 LYS N N 119.209 0.037 1 475 48 48 LEU H H 7.771 0.003 1 476 48 48 LEU HA H 4.031 0.004 1 477 48 48 LEU HB2 H 1.537 0.003 2 478 48 48 LEU HB3 H 1.716 0.008 2 479 48 48 LEU HD1 H 0.851 0.004 2 480 48 48 LEU HD2 H 0.848 0.002 2 481 48 48 LEU C C 179.618 0.000 1 482 48 48 LEU CA C 57.871 0.022 1 483 48 48 LEU CB C 42.232 0.049 1 484 48 48 LEU CD1 C 24.342 0.080 2 485 48 48 LEU CD2 C 23.490 0.000 2 486 48 48 LEU N N 118.654 0.012 1 487 49 49 SER H H 8.110 0.004 1 488 49 49 SER HA H 4.191 0.002 1 489 49 49 SER HB2 H 3.846 0.005 2 490 49 49 SER HB3 H 3.867 0.001 2 491 49 49 SER C C 176.513 0.000 1 492 49 49 SER CA C 62.756 0.030 1 493 49 49 SER CB C 63.454 0.000 1 494 49 49 SER N N 116.223 0.018 1 495 50 50 ILE H H 8.593 0.003 1 496 50 50 ILE HA H 3.242 0.004 1 497 50 50 ILE HB H 1.585 0.005 1 498 50 50 ILE HG12 H 1.815 0.001 1 499 50 50 ILE HD1 H 0.380 0.002 1 500 50 50 ILE C C 176.845 0.000 1 501 50 50 ILE CA C 66.841 0.071 1 502 50 50 ILE CB C 37.841 0.034 1 503 50 50 ILE CG1 C 30.773 0.000 1 504 50 50 ILE CD1 C 14.417 0.000 1 505 50 50 ILE N N 121.384 0.015 1 506 51 51 LYS H H 7.194 0.002 1 507 51 51 LYS HA H 3.961 0.004 1 508 51 51 LYS HB2 H 1.986 0.024 2 509 51 51 LYS HB3 H 1.910 0.008 2 510 51 51 LYS HG2 H 1.451 0.002 2 511 51 51 LYS HG3 H 1.576 0.004 2 512 51 51 LYS HD2 H 1.742 0.003 1 513 51 51 LYS HE2 H 2.997 0.001 1 514 51 51 LYS C C 179.581 0.000 1 515 51 51 LYS CA C 59.910 0.047 1 516 51 51 LYS CB C 32.183 0.060 1 517 51 51 LYS CG C 24.938 0.024 1 518 51 51 LYS CD C 29.375 0.066 1 519 51 51 LYS CE C 42.342 0.000 1 520 51 51 LYS N N 116.994 0.008 1 521 52 52 ARG H H 7.831 0.003 1 522 52 52 ARG HA H 4.175 0.006 1 523 52 52 ARG HB2 H 2.051 0.007 1 524 52 52 ARG HG2 H 1.760 0.006 2 525 52 52 ARG HG3 H 1.671 0.007 2 526 52 52 ARG HD2 H 3.239 0.010 2 527 52 52 ARG HD3 H 3.202 0.001 2 528 52 52 ARG C C 179.123 0.000 1 529 52 52 ARG CA C 59.337 0.059 1 530 52 52 ARG CB C 30.092 0.000 1 531 52 52 ARG CG C 26.928 0.000 1 532 52 52 ARG CD C 43.302 0.000 1 533 52 52 ARG N N 119.920 0.007 1 534 53 53 LEU H H 8.540 0.001 1 535 53 53 LEU HA H 4.136 0.006 1 536 53 53 LEU HB2 H 1.289 0.007 2 537 53 53 LEU HB3 H 1.982 0.010 2 538 53 53 LEU HG H 1.930 0.002 1 539 53 53 LEU HD1 H 0.775 0.002 2 540 53 53 LEU HD2 H 0.729 0.003 2 541 53 53 LEU C C 179.883 0.000 1 542 53 53 LEU CA C 57.455 0.047 1 543 53 53 LEU CB C 41.755 0.042 1 544 53 53 LEU CG C 26.846 0.019 1 545 53 53 LEU CD1 C 21.757 0.000 2 546 53 53 LEU CD2 C 25.355 0.000 2 547 53 53 LEU N N 120.677 0.016 1 548 54 54 VAL H H 8.530 0.004 1 549 54 54 VAL HA H 4.305 0.007 1 550 54 54 VAL HB H 2.324 0.005 1 551 54 54 VAL HG1 H 1.091 0.003 2 552 54 54 VAL HG2 H 1.101 0.007 2 553 54 54 VAL C C 180.603 0.000 1 554 54 54 VAL CA C 65.601 0.068 1 555 54 54 VAL CB C 32.116 0.039 1 556 54 54 VAL CG1 C 21.554 0.036 2 557 54 54 VAL CG2 C 23.853 0.005 2 558 54 54 VAL N N 122.144 0.046 1 559 55 55 THR H H 8.523 0.003 1 560 55 55 THR HA H 4.040 0.002 1 561 55 55 THR HB H 4.472 0.009 1 562 55 55 THR HG2 H 1.334 0.003 1 563 55 55 THR C C 176.655 0.000 1 564 55 55 THR CA C 67.056 0.055 1 565 55 55 THR CB C 68.841 0.140 1 566 55 55 THR CG2 C 21.907 0.020 1 567 55 55 THR N N 119.157 0.037 1 568 56 56 THR H H 8.167 0.001 1 569 56 56 THR HA H 4.402 0.003 1 570 56 56 THR HB H 4.528 0.001 1 571 56 56 THR HG2 H 1.336 0.003 1 572 56 56 THR C C 175.599 0.000 1 573 56 56 THR CA C 62.463 0.046 1 574 56 56 THR CB C 69.999 0.025 1 575 56 56 THR CG2 C 21.851 0.056 1 576 56 56 THR N N 108.272 0.007 1 577 57 57 GLY H H 7.695 0.004 1 578 57 57 GLY HA2 H 4.179 0.010 2 579 57 57 GLY HA3 H 3.842 0.000 2 580 57 57 GLY C C 174.084 0.000 1 581 57 57 GLY CA C 45.923 0.092 1 582 57 57 GLY N N 109.337 0.008 1 583 58 58 VAL H H 8.146 0.003 1 584 58 58 VAL HA H 3.829 0.004 1 585 58 58 VAL HB H 1.906 0.007 1 586 58 58 VAL HG1 H 0.990 0.012 2 587 58 58 VAL HG2 H 0.909 0.001 2 588 58 58 VAL C C 177.173 0.000 1 589 58 58 VAL CA C 65.218 0.052 1 590 58 58 VAL CB C 33.013 0.033 1 591 58 58 VAL CG1 C 22.684 0.002 2 592 58 58 VAL CG2 C 20.928 0.000 2 593 58 58 VAL N N 121.459 0.007 1 594 59 59 LEU H H 7.245 0.004 1 595 59 59 LEU HA H 5.234 0.004 1 596 59 59 LEU HB2 H 1.405 0.005 1 597 59 59 LEU HG H 1.535 0.009 1 598 59 59 LEU HD1 H 0.723 0.005 2 599 59 59 LEU HD2 H 0.659 0.006 2 600 59 59 LEU C C 175.656 0.000 1 601 59 59 LEU CA C 51.976 0.036 1 602 59 59 LEU CB C 45.997 0.027 1 603 59 59 LEU CG C 27.755 0.027 1 604 59 59 LEU CD1 C 24.309 0.029 2 605 59 59 LEU CD2 C 25.591 0.055 2 606 59 59 LEU N N 116.069 0.026 1 607 60 60 LYS H H 9.129 0.003 1 608 60 60 LYS HA H 4.633 0.006 1 609 60 60 LYS HB2 H 1.519 0.005 2 610 60 60 LYS HB3 H 1.709 0.003 2 611 60 60 LYS HG2 H 1.267 0.001 2 612 60 60 LYS HG3 H 1.333 0.001 2 613 60 60 LYS HD2 H 1.671 0.001 1 614 60 60 LYS HE2 H 2.969 0.001 1 615 60 60 LYS C C 174.966 0.000 1 616 60 60 LYS CA C 54.356 0.026 1 617 60 60 LYS CB C 35.231 0.056 1 618 60 60 LYS CG C 24.928 0.000 1 619 60 60 LYS CD C 28.757 0.000 1 620 60 60 LYS CE C 41.757 0.000 1 621 60 60 LYS N N 118.566 0.028 1 622 61 61 GLN H H 9.104 0.004 1 623 61 61 GLN HA H 4.824 0.003 1 624 61 61 GLN HB2 H 1.996 0.002 2 625 61 61 GLN HB3 H 1.841 0.004 2 626 61 61 GLN HG2 H 2.072 0.001 2 627 61 61 GLN HG3 H 1.755 0.001 2 628 61 61 GLN HE21 H 7.201 0.004 1 629 61 61 GLN HE22 H 6.858 0.005 1 630 61 61 GLN C C 175.959 0.000 1 631 61 61 GLN CA C 54.439 0.059 1 632 61 61 GLN CB C 30.651 0.023 1 633 61 61 GLN CG C 33.665 0.000 1 634 61 61 GLN N N 125.524 0.025 1 635 61 61 GLN NE2 N 111.521 0.087 1 636 62 62 THR H H 8.671 0.005 1 637 62 62 THR HA H 4.341 0.002 1 638 62 62 THR HB H 4.093 0.011 1 639 62 62 THR HG2 H 1.052 0.004 1 640 62 62 THR C C 174.046 0.000 1 641 62 62 THR CA C 61.386 0.041 1 642 62 62 THR CB C 69.893 0.068 1 643 62 62 THR CG2 C 21.941 0.018 1 644 62 62 THR N N 120.886 0.004 1 645 63 63 LYS H H 8.388 0.003 1 646 63 63 LYS HA H 4.289 0.006 1 647 63 63 LYS HB2 H 1.826 0.003 2 648 63 63 LYS HB3 H 1.741 0.004 2 649 63 63 LYS HG2 H 1.392 0.011 2 650 63 63 LYS HG3 H 1.374 0.001 2 651 63 63 LYS HD2 H 1.647 0.001 1 652 63 63 LYS HE2 H 2.963 0.001 1 653 63 63 LYS C C 176.465 0.000 1 654 63 63 LYS CA C 56.754 0.042 1 655 63 63 LYS CB C 33.370 0.054 1 656 63 63 LYS CG C 24.914 0.047 1 657 63 63 LYS CD C 28.856 0.000 1 658 63 63 LYS CE C 42.337 0.012 1 659 63 63 LYS N N 123.013 0.006 1 660 64 64 GLY H H 8.378 0.002 1 661 64 64 GLY HA2 H 3.887 0.001 2 662 64 64 GLY HA3 H 4.004 0.000 2 663 64 64 GLY C C 173.338 0.000 1 664 64 64 GLY CA C 44.816 0.003 1 665 64 64 GLY N N 110.717 0.015 1 666 65 65 VAL H H 8.175 0.002 1 667 65 65 VAL HA H 4.142 0.005 1 668 65 65 VAL HB H 2.037 0.004 1 669 65 65 VAL HG1 H 0.907 0.001 2 670 65 65 VAL HG2 H 0.930 0.001 2 671 65 65 VAL C C 177.204 0.000 1 672 65 65 VAL CA C 62.267 0.037 1 673 65 65 VAL CB C 32.761 0.057 1 674 65 65 VAL CG2 C 20.539 0.000 1 675 65 65 VAL N N 119.373 0.024 1 676 66 66 GLY H H 8.835 0.001 1 677 66 66 GLY HA2 H 3.881 0.001 2 678 66 66 GLY HA3 H 4.001 0.000 2 679 66 66 GLY C C 174.679 0.000 1 680 66 66 GLY CA C 45.906 0.023 1 681 66 66 GLY N N 114.676 0.015 1 682 67 67 ALA H H 8.582 0.001 1 683 67 67 ALA HA H 4.074 0.001 1 684 67 67 ALA HB H 1.325 0.001 1 685 67 67 ALA C C 177.802 0.000 1 686 67 67 ALA CA C 52.931 0.000 1 687 67 67 ALA CB C 19.099 0.000 1 688 67 67 ALA N N 125.272 0.015 1 689 68 68 SER H H 8.120 0.002 1 690 68 68 SER HA H 4.559 0.003 1 691 68 68 SER HB2 H 3.994 0.008 2 692 68 68 SER HB3 H 4.023 0.001 2 693 68 68 SER C C 174.548 0.000 1 694 68 68 SER CA C 58.532 0.038 1 695 68 68 SER CB C 64.099 0.000 1 696 68 68 SER N N 113.552 0.012 1 697 69 69 GLY H H 8.177 0.003 1 698 69 69 GLY HA2 H 3.819 0.001 2 699 69 69 GLY HA3 H 3.932 0.001 2 700 69 69 GLY C C 173.004 0.000 1 701 69 69 GLY CA C 45.236 0.018 1 702 69 69 GLY N N 110.189 0.016 1 703 70 70 SER H H 7.871 0.003 1 704 70 70 SER HA H 4.677 0.001 1 705 70 70 SER HB2 H 3.394 0.004 2 706 70 70 SER HB3 H 3.382 0.002 2 707 70 70 SER C C 172.635 0.000 1 708 70 70 SER CA C 57.082 0.046 1 709 70 70 SER CB C 65.265 0.089 1 710 70 70 SER N N 115.932 0.008 1 711 71 71 PHE H H 8.861 0.004 1 712 71 71 PHE HA H 5.320 0.008 1 713 71 71 PHE HB2 H 2.772 0.007 2 714 71 71 PHE HB3 H 2.655 0.001 2 715 71 71 PHE HD1 H 6.955 0.001 1 716 71 71 PHE HD2 H 6.955 0.001 1 717 71 71 PHE HE1 H 7.142 0.000 1 718 71 71 PHE HE2 H 7.142 0.000 1 719 71 71 PHE C C 174.362 0.000 1 720 71 71 PHE CA C 57.759 0.031 1 721 71 71 PHE CB C 43.249 0.010 1 722 71 71 PHE CD1 C 131.240 0.012 1 723 71 71 PHE CD2 C 131.240 0.012 1 724 71 71 PHE CE1 C 131.156 0.000 1 725 71 71 PHE CE2 C 131.156 0.000 1 726 71 71 PHE N N 119.209 0.012 1 727 72 72 ARG H H 8.783 0.003 1 728 72 72 ARG HA H 4.172 0.001 1 729 72 72 ARG HB2 H 1.820 0.000 2 730 72 72 ARG HB3 H 1.696 0.011 2 731 72 72 ARG HG2 H 1.378 0.005 2 732 72 72 ARG HG3 H 1.560 0.003 2 733 72 72 ARG HD2 H 3.091 0.006 2 734 72 72 ARG HD3 H 3.052 0.011 2 735 72 72 ARG C C 175.395 0.000 1 736 72 72 ARG CA C 53.470 0.012 1 737 72 72 ARG CB C 34.529 0.000 1 738 72 72 ARG CG C 27.117 0.071 1 739 72 72 ARG CD C 43.534 0.059 1 740 72 72 ARG N N 118.360 0.017 1 741 73 73 LEU H H 8.962 0.003 1 742 73 73 LEU HA H 4.521 0.005 1 743 73 73 LEU HB2 H 1.708 0.002 1 744 73 73 LEU HG H 1.759 0.006 1 745 73 73 LEU HD1 H 0.946 0.004 2 746 73 73 LEU HD2 H 1.010 0.003 2 747 73 73 LEU C C 177.899 0.000 1 748 73 73 LEU CA C 55.886 0.032 1 749 73 73 LEU CB C 41.403 0.035 1 750 73 73 LEU CG C 27.939 0.040 1 751 73 73 LEU CD1 C 24.150 0.070 2 752 73 73 LEU CD2 C 25.474 0.048 2 753 73 73 LEU N N 121.921 0.039 1 754 74 74 ALA H H 8.237 0.004 1 755 74 74 ALA HA H 4.073 0.009 1 756 74 74 ALA HB H 1.326 0.004 1 757 74 74 ALA C C 176.501 0.000 1 758 74 74 ALA CA C 53.360 0.022 1 759 74 74 ALA CB C 19.607 0.031 1 760 74 74 ALA N N 125.291 0.011 1 761 75 75 LYS H H 7.829 0.002 1 762 75 75 LYS HA H 4.173 0.004 1 763 75 75 LYS HB2 H 1.818 0.006 2 764 75 75 LYS HB3 H 1.730 0.026 2 765 75 75 LYS HG2 H 1.391 0.005 2 766 75 75 LYS HG3 H 1.370 0.004 2 767 75 75 LYS HD2 H 1.673 0.002 1 768 75 75 LYS HE2 H 2.983 0.001 1 769 75 75 LYS CA C 57.461 0.037 1 770 75 75 LYS CB C 34.135 0.005 1 771 75 75 LYS CG C 24.619 0.000 1 772 75 75 LYS CD C 29.347 0.011 1 773 75 75 LYS CE C 41.757 0.000 1 774 75 75 LYS N N 124.126 0.011 1 stop_ save_