data_18801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of NmPin, the parvuline of Nitrosopumilus maritimus ; _BMRB_accession_number 18801 _BMRB_flat_file_name bmr18801.str _Entry_type original _Submission_date 2012-10-22 _Accession_date 2012-10-22 _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 Lederer Christoph . . 2 Bayer Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 554 "13C chemical shifts" 384 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 update author 'update entry citation' 2014-04-21 original author 'original release' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NmPin from the marine thaumarchaeote Nitrosopumilus maritimus is an active membrane associated prolyl isomerase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27349962 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoppstock Lukas . . 2 Trusch Franziska . . 3 Lederer Christoph . . 4 'van West' Pieter . . 5 Koenneke Martin . . 6 Bayer Peter . . stop_ _Journal_abbreviation 'BMC Biol.' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 53 _Page_last 53 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NmPin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NmPin $entity stop_ _System_molecular_weight 10000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10198.002 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GPSNKIKCSHILVSKQSEAL AIMEKLKSGEKFGKLAKELS IDSGSAKKNGNLGYFTKGMM VKPFEDAAFKLQVGEVSEPI KSEFGYHIIKRFG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 SER 4 ASN 5 LYS 6 ILE 7 LYS 8 CYS 9 SER 10 HIS 11 ILE 12 LEU 13 VAL 14 SER 15 LYS 16 GLN 17 SER 18 GLU 19 ALA 20 LEU 21 ALA 22 ILE 23 MET 24 GLU 25 LYS 26 LEU 27 LYS 28 SER 29 GLY 30 GLU 31 LYS 32 PHE 33 GLY 34 LYS 35 LEU 36 ALA 37 LYS 38 GLU 39 LEU 40 SER 41 ILE 42 ASP 43 SER 44 GLY 45 SER 46 ALA 47 LYS 48 LYS 49 ASN 50 GLY 51 ASN 52 LEU 53 GLY 54 TYR 55 PHE 56 THR 57 LYS 58 GLY 59 MET 60 MET 61 VAL 62 LYS 63 PRO 64 PHE 65 GLU 66 ASP 67 ALA 68 ALA 69 PHE 70 LYS 71 LEU 72 GLN 73 VAL 74 GLY 75 GLU 76 VAL 77 SER 78 GLU 79 PRO 80 ILE 81 LYS 82 SER 83 GLU 84 PHE 85 GLY 86 TYR 87 HIS 88 ILE 89 ILE 90 LYS 91 ARG 92 PHE 93 GLY 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 _Strain _Gene_mnemonic _Details $entity 'Nitrosopumilus maritimus' 338192 Archaea . Nitrosopumilus maritimus SCM1 nmar0942 'single domain parvuline' 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 _Details $entity 'recombinant technology' . Escherichia coli . 'pET41 (a-c)' 'purified using a GST vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'used for backbone assignment and 2D-spectra' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' DSS 2 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'used for side-chain asignment and NOE-spectra' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' DSS 2 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details 'spectra proccessing and recording' save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700Mhz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Ultrashield _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 301.5 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 NmPin _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 3.841 0.024 . 2 1 1 GLY HA3 H 3.865 0.000 . 3 1 1 GLY CA C 40.498 0.030 . 4 2 2 PRO HA H 4.469 0.000 . 5 2 2 PRO HB2 H 2.274 0.000 . 6 2 2 PRO HB3 H 1.938 0.000 . 7 2 2 PRO HG2 H 1.947 0.000 . 8 2 2 PRO HG3 H 1.947 0.000 . 9 2 2 PRO HD2 H 3.522 0.000 . 10 2 2 PRO HD3 H 3.522 0.000 . 11 2 2 PRO CA C 60.249 0.000 . 12 2 2 PRO CB C 29.536 0.007 . 13 2 2 PRO CG C 24.267 0.000 . 14 2 2 PRO CD C 46.777 0.000 . 15 3 3 SER H H 8.502 0.000 . 16 3 3 SER HA H 4.457 0.000 . 17 3 3 SER HB2 H 3.812 0.000 . 18 3 3 SER HB3 H 3.824 0.000 . 19 3 3 SER CA C 55.255 0.000 . 20 3 3 SER CB C 61.066 0.000 . 21 3 3 SER N N 116.356 0.000 . 22 4 4 ASN H H 8.463 0.000 . 23 4 4 ASN HA H 4.696 0.000 . 24 4 4 ASN HB2 H 2.799 0.000 . 25 4 4 ASN HB3 H 2.841 0.000 . 26 4 4 ASN HD21 H 6.889 0.000 . 27 4 4 ASN HD22 H 7.574 0.010 . 28 4 4 ASN C C 180.499 0.000 . 29 4 4 ASN CA C 50.736 0.000 . 30 4 4 ASN CB C 35.801 0.007 . 31 4 4 ASN CG C 177.838 0.009 . 32 4 4 ASN N N 120.863 0.000 . 33 4 4 ASN ND2 N 112.441 0.045 . 34 5 5 LYS H H 7.965 0.002 . 35 5 5 LYS HA H 5.096 0.000 . 36 5 5 LYS HB2 H 1.615 0.000 . 37 5 5 LYS HB3 H 1.545 0.000 . 38 5 5 LYS HG2 H 1.206 0.000 . 39 5 5 LYS HG3 H 1.206 0.000 . 40 5 5 LYS HD2 H 1.400 0.000 . 41 5 5 LYS HD3 H 1.292 0.000 . 42 5 5 LYS HE2 H 2.557 0.000 . 43 5 5 LYS HE3 H 2.522 0.000 . 44 5 5 LYS C C 179.306 0.000 . 45 5 5 LYS CA C 51.949 0.000 . 46 5 5 LYS CB C 32.641 0.013 . 47 5 5 LYS CG C 21.622 0.000 . 48 5 5 LYS CD C 21.817 0.025 . 49 5 5 LYS CE C 38.522 0.006 . 50 5 5 LYS N N 119.444 0.045 . 51 6 6 ILE H H 8.133 0.001 . 52 6 6 ILE HA H 4.561 0.000 . 53 6 6 ILE HB H 1.227 0.000 . 54 6 6 ILE HG12 H -0.166 0.000 . 55 6 6 ILE HG13 H -0.031 0.000 . 56 6 6 ILE HG2 H 1.228 0.000 . 57 6 6 ILE HD1 H -0.564 0.000 . 58 6 6 ILE C C 183.130 0.000 . 59 6 6 ILE CA C 56.718 0.000 . 60 6 6 ILE CB C 39.704 0.000 . 61 6 6 ILE CG1 C 20.814 0.014 . 62 6 6 ILE CG2 C 14.360 0.000 . 63 6 6 ILE CD1 C 10.940 0.000 . 64 6 6 ILE N N 115.941 0.025 . 65 7 7 LYS H H 8.155 0.001 . 66 7 7 LYS HA H 4.755 0.000 . 67 7 7 LYS HB2 H -0.174 0.000 . 68 7 7 LYS HB3 H 0.705 0.000 . 69 7 7 LYS HG2 H 0.895 0.000 . 70 7 7 LYS HG3 H 0.480 0.000 . 71 7 7 LYS HD2 H 1.046 0.000 . 72 7 7 LYS HD3 H 1.192 0.000 . 73 7 7 LYS HE2 H 2.519 0.000 . 74 7 7 LYS HE3 H 2.519 0.000 . 75 7 7 LYS C C 177.364 0.000 . 76 7 7 LYS CA C 51.228 0.000 . 77 7 7 LYS CB C 31.186 0.012 . 78 7 7 LYS CG C 21.821 0.010 . 79 7 7 LYS CD C 26.847 0.006 . 80 7 7 LYS CE C 38.528 0.000 . 81 7 7 LYS N N 122.265 0.033 . 82 8 8 CYS H H 7.243 0.001 . 83 8 8 CYS HA H 5.755 0.000 . 84 8 8 CYS HB2 H 3.070 0.000 . 85 8 8 CYS HB3 H 2.863 0.000 . 86 8 8 CYS HG H 1.168 0.000 . 87 8 8 CYS C C 181.803 0.000 . 88 8 8 CYS CA C 53.600 0.000 . 89 8 8 CYS CB C 30.585 0.003 . 90 8 8 CYS N N 118.452 0.068 . 91 9 9 SER H H 9.148 0.003 . 92 9 9 SER HA H 5.777 0.000 . 93 9 9 SER HB2 H 3.950 0.000 . 94 9 9 SER HB3 H 3.653 0.000 . 95 9 9 SER C C 181.609 0.000 . 96 9 9 SER CA C 53.256 0.000 . 97 9 9 SER CB C 64.431 0.006 . 98 9 9 SER N N 115.559 0.025 . 99 10 10 HIS H H 9.626 0.003 . 100 10 10 HIS HA H 6.491 0.000 . 101 10 10 HIS HB2 H 3.301 0.000 . 102 10 10 HIS HB3 H 3.419 0.000 . 103 10 10 HIS HD2 H 7.024 0.002 . 104 10 10 HIS HE1 H 7.672 0.005 . 105 10 10 HIS CA C 51.244 0.000 . 106 10 10 HIS CB C 34.648 0.006 . 107 10 10 HIS CE1 C 134.486 0.000 . 108 10 10 HIS N N 119.227 0.045 . 109 11 11 ILE H H 8.978 0.003 . 110 11 11 ILE HA H 3.408 0.000 . 111 11 11 ILE HB H 1.395 0.000 . 112 11 11 ILE HG12 H 0.137 0.000 . 113 11 11 ILE HG13 H 1.254 0.000 . 114 11 11 ILE HG2 H 0.517 0.000 . 115 11 11 ILE HD1 H -0.033 0.000 . 116 11 11 ILE C C 182.235 0.000 . 117 11 11 ILE CA C 58.608 0.000 . 118 11 11 ILE CB C 38.557 0.000 . 119 11 11 ILE CG1 C 25.218 0.012 . 120 11 11 ILE CG2 C 14.282 0.000 . 121 11 11 ILE CD1 C 10.976 0.000 . 122 11 11 ILE N N 121.859 0.044 . 123 12 12 LEU H H 7.659 0.001 . 124 12 12 LEU HA H 5.048 0.000 . 125 12 12 LEU HB2 H 0.524 0.000 . 126 12 12 LEU HB3 H 1.269 0.000 . 127 12 12 LEU HG H 0.558 0.000 . 128 12 12 LEU HD1 H 0.932 0.000 . 129 12 12 LEU HD2 H -0.202 0.000 . 130 12 12 LEU C C 180.111 0.000 . 131 12 12 LEU CA C 49.529 0.000 . 132 12 12 LEU CB C 42.274 0.015 . 133 12 12 LEU CG C 23.326 0.000 . 134 12 12 LEU CD1 C 16.849 0.000 . 135 12 12 LEU CD2 C 23.852 0.000 . 136 12 12 LEU N N 128.789 0.036 . 137 13 13 VAL H H 8.916 0.007 . 138 13 13 VAL HA H 4.923 0.000 . 139 13 13 VAL HB H 2.512 0.000 . 140 13 13 VAL HG1 H 0.694 0.000 . 141 13 13 VAL HG2 H 0.695 0.000 . 142 13 13 VAL C C 178.956 0.000 . 143 13 13 VAL CA C 56.356 0.000 . 144 13 13 VAL CB C 32.245 0.000 . 145 13 13 VAL CG1 C 15.771 0.000 . 146 13 13 VAL CG2 C 20.076 0.000 . 147 13 13 VAL N N 117.652 0.058 . 148 14 14 SER H H 8.799 0.003 . 149 14 14 SER HA H 4.591 0.000 . 150 14 14 SER HB2 H 3.969 0.000 . 151 14 14 SER HB3 H 3.919 0.000 . 152 14 14 SER C C 179.440 0.000 . 153 14 14 SER CA C 58.302 0.000 . 154 14 14 SER CB C 61.585 0.007 . 155 14 14 SER N N 115.236 0.039 . 156 15 15 LYS H H 7.749 0.002 . 157 15 15 LYS HA H 4.813 0.000 . 158 15 15 LYS HB2 H 1.962 0.000 . 159 15 15 LYS HB3 H 1.491 0.000 . 160 15 15 LYS HG2 H 1.405 0.000 . 161 15 15 LYS HG3 H 1.405 0.000 . 162 15 15 LYS HD2 H 1.640 0.000 . 163 15 15 LYS HD3 H 1.640 0.000 . 164 15 15 LYS HE2 H 2.934 0.000 . 165 15 15 LYS HE3 H 2.934 0.000 . 166 15 15 LYS C C 178.183 0.000 . 167 15 15 LYS CA C 51.798 0.000 . 168 15 15 LYS CB C 32.956 0.015 . 169 15 15 LYS CG C 22.186 0.000 . 170 15 15 LYS CD C 26.494 0.000 . 171 15 15 LYS CE C 39.035 0.000 . 172 15 15 LYS N N 117.100 0.025 . 173 16 16 GLN H H 8.810 0.019 . 174 16 16 GLN HA H 2.545 0.000 . 175 16 16 GLN HB2 H 1.492 0.000 . 176 16 16 GLN HB3 H 1.808 0.000 . 177 16 16 GLN HG2 H 1.965 0.000 . 178 16 16 GLN HG3 H 1.812 0.000 . 179 16 16 GLN HE21 H 7.356 0.006 . 180 16 16 GLN HE22 H 6.792 0.002 . 181 16 16 GLN C C 176.604 0.000 . 182 16 16 GLN CA C 56.439 0.000 . 183 16 16 GLN CB C 24.764 0.017 . 184 16 16 GLN CG C 30.853 0.000 . 185 16 16 GLN CD C 175.544 0.019 . 186 16 16 GLN N N 126.339 0.063 . 187 16 16 GLN NE2 N 110.612 0.168 . 188 17 17 SER H H 8.637 0.013 . 189 17 17 SER HA H 3.841 0.000 . 190 17 17 SER HB2 H 3.819 0.000 . 191 17 17 SER HB3 H 3.767 0.000 . 192 17 17 SER C C 176.880 0.000 . 193 17 17 SER CA C 58.169 0.000 . 194 17 17 SER CB C 58.144 0.000 . 195 17 17 SER N N 112.691 0.042 . 196 18 18 GLU H H 6.560 0.004 . 197 18 18 GLU HA H 4.044 0.001 . 198 18 18 GLU HB2 H 1.833 0.001 . 199 18 18 GLU HB3 H 2.397 0.000 . 200 18 18 GLU HG2 H 2.128 0.000 . 201 18 18 GLU HG3 H 2.253 0.000 . 202 18 18 GLU C C 176.035 0.000 . 203 18 18 GLU CA C 55.051 0.003 . 204 18 18 GLU CB C 26.903 0.013 . 205 18 18 GLU CG C 33.938 0.013 . 206 18 18 GLU N N 122.640 0.028 . 207 19 19 ALA H H 7.435 0.003 . 208 19 19 ALA HA H 3.805 0.000 . 209 19 19 ALA HB H 1.163 0.000 . 210 19 19 ALA C C 175.728 0.000 . 211 19 19 ALA CA C 51.950 0.000 . 212 19 19 ALA CB C 14.490 0.000 . 213 19 19 ALA N N 122.963 0.049 . 214 20 20 LEU H H 8.204 0.005 . 215 20 20 LEU HA H 3.901 0.000 . 216 20 20 LEU HB2 H 0.900 0.000 . 217 20 20 LEU HB3 H 1.625 0.000 . 218 20 20 LEU HG H 1.609 0.000 . 219 20 20 LEU HD1 H 0.567 0.000 . 220 20 20 LEU HD2 H 0.703 0.000 . 221 20 20 LEU C C 174.983 0.000 . 222 20 20 LEU CA C 55.009 0.000 . 223 20 20 LEU CB C 38.841 0.033 . 224 20 20 LEU CG C 24.099 0.000 . 225 20 20 LEU CD1 C 24.251 0.000 . 226 20 20 LEU CD2 C 20.455 0.000 . 227 20 20 LEU N N 117.683 0.025 . 228 21 21 ALA H H 7.432 0.002 . 229 21 21 ALA HA H 4.144 0.000 . 230 21 21 ALA HB H 1.432 0.000 . 231 21 21 ALA C C 173.510 0.000 . 232 21 21 ALA CA C 52.086 0.000 . 233 21 21 ALA CB C 14.862 0.000 . 234 21 21 ALA N N 122.191 0.166 . 235 22 22 ILE H H 7.649 0.001 . 236 22 22 ILE HA H 3.403 0.000 . 237 22 22 ILE HB H 1.929 0.000 . 238 22 22 ILE HG12 H 1.702 0.000 . 239 22 22 ILE HG13 H 0.856 0.000 . 240 22 22 ILE HG2 H 0.680 0.000 . 241 22 22 ILE HD1 H 0.612 0.000 . 242 22 22 ILE C C 177.128 0.000 . 243 22 22 ILE CA C 62.278 0.000 . 244 22 22 ILE CB C 34.307 0.000 . 245 22 22 ILE CG1 C 27.064 0.000 . 246 22 22 ILE CG2 C 15.548 0.000 . 247 22 22 ILE CD1 C 12.243 0.000 . 248 22 22 ILE N N 120.079 0.042 . 249 23 23 MET H H 8.008 0.002 . 250 23 23 MET HA H 4.260 0.000 . 251 23 23 MET HB2 H 2.146 0.000 . 252 23 23 MET HB3 H 2.279 0.000 . 253 23 23 MET HG2 H 2.701 0.000 . 254 23 23 MET HG3 H 2.701 0.000 . 255 23 23 MET HE H 0.924 0.000 . 256 23 23 MET C C 175.086 0.000 . 257 23 23 MET CA C 54.737 0.000 . 258 23 23 MET CB C 27.240 0.027 . 259 23 23 MET CG C 28.334 0.000 . 260 23 23 MET CE C 14.101 0.000 . 261 23 23 MET N N 118.682 0.026 . 262 24 24 GLU H H 7.527 0.000 . 263 24 24 GLU HA H 4.005 0.000 . 264 24 24 GLU HB2 H 2.082 0.000 . 265 24 24 GLU HB3 H 2.082 0.000 . 266 24 24 GLU HG2 H 2.322 0.000 . 267 24 24 GLU HG3 H 2.262 0.000 . 268 24 24 GLU C C 175.157 0.000 . 269 24 24 GLU CA C 56.463 0.000 . 270 24 24 GLU CB C 26.251 0.000 . 271 24 24 GLU CG C 33.055 0.000 . 272 24 24 GLU N N 118.261 0.037 . 273 25 25 LYS H H 7.645 0.002 . 274 25 25 LYS HA H 4.009 0.000 . 275 25 25 LYS C C 174.603 0.000 . 276 25 25 LYS CA C 56.861 0.000 . 277 25 25 LYS CB C 29.809 0.000 . 278 25 25 LYS N N 121.138 0.121 . 279 26 26 LEU H H 8.617 0.002 . 280 26 26 LEU HA H 4.181 0.000 . 281 26 26 LEU HB2 H 2.045 0.000 . 282 26 26 LEU HB3 H 1.495 0.000 . 283 26 26 LEU HG H 1.661 0.000 . 284 26 26 LEU HD1 H 0.903 0.000 . 285 26 26 LEU HD2 H 0.976 0.000 . 286 26 26 LEU C C 172.921 0.000 . 287 26 26 LEU CA C 54.907 0.000 . 288 26 26 LEU CB C 38.505 0.006 . 289 26 26 LEU CG C 23.829 0.000 . 290 26 26 LEU CD1 C 21.051 0.000 . 291 26 26 LEU CD2 C 24.559 0.000 . 292 26 26 LEU N N 121.410 0.032 . 293 27 27 LYS H H 8.239 0.002 . 294 27 27 LYS HA H 4.023 0.000 . 295 27 27 LYS C C 176.493 0.000 . 296 27 27 LYS CA C 56.612 0.000 . 297 27 27 LYS CB C 29.258 0.000 . 298 27 27 LYS N N 121.975 0.096 . 299 28 28 SER H H 7.620 0.001 . 300 28 28 SER HA H 4.472 0.000 . 301 28 28 SER HB2 H 4.015 0.000 . 302 28 28 SER HB3 H 4.100 0.000 . 303 28 28 SER C C 180.378 0.000 . 304 28 28 SER CA C 56.232 0.000 . 305 28 28 SER CB C 60.798 0.003 . 306 28 28 SER N N 113.123 0.033 . 307 29 29 GLY H H 7.667 0.000 . 308 29 29 GLY HA2 H 4.406 0.000 . 309 29 29 GLY HA3 H 3.665 0.000 . 310 29 29 GLY C C 179.552 0.000 . 311 29 29 GLY CA C 42.048 0.005 . 312 29 29 GLY N N 107.497 0.025 . 313 30 30 GLU H H 7.690 0.002 . 314 30 30 GLU HA H 4.223 0.000 . 315 30 30 GLU HB2 H 1.785 0.000 . 316 30 30 GLU HB3 H 1.546 0.000 . 317 30 30 GLU HG2 H 2.269 0.000 . 318 30 30 GLU HG3 H 2.096 0.000 . 319 30 30 GLU C C 178.900 0.000 . 320 30 30 GLU CA C 54.202 0.000 . 321 30 30 GLU CB C 27.081 0.009 . 322 30 30 GLU CG C 33.876 0.058 . 323 30 30 GLU N N 121.320 0.049 . 324 31 31 LYS H H 8.793 0.023 . 325 31 31 LYS HA H 4.231 0.000 . 326 31 31 LYS HB2 H 1.945 0.000 . 327 31 31 LYS HB3 H 1.796 0.000 . 328 31 31 LYS HG2 H 1.629 0.000 . 329 31 31 LYS HG3 H 1.560 0.000 . 330 31 31 LYS HD2 H 1.736 0.000 . 331 31 31 LYS HD3 H 1.736 0.000 . 332 31 31 LYS HE2 H 3.012 0.000 . 333 31 31 LYS HE3 H 3.012 0.000 . 334 31 31 LYS C C 177.152 0.000 . 335 31 31 LYS CA C 53.334 0.000 . 336 31 31 LYS CB C 30.136 0.000 . 337 31 31 LYS CG C 22.555 0.000 . 338 31 31 LYS CD C 25.951 0.000 . 339 31 31 LYS CE C 39.108 0.000 . 340 31 31 LYS N N 122.239 0.170 . 341 32 32 PHE H H 9.002 0.015 . 342 32 32 PHE HA H 3.635 0.000 . 343 32 32 PHE HB2 H 3.127 0.000 . 344 32 32 PHE HB3 H 3.235 0.000 . 345 32 32 PHE HD1 H 7.089 0.005 . 346 32 32 PHE HD2 H 7.089 0.005 . 347 32 32 PHE HE1 H 6.937 0.004 . 348 32 32 PHE HE2 H 6.937 0.004 . 349 32 32 PHE HZ H 7.278 0.006 . 350 32 32 PHE C C 177.437 0.000 . 351 32 32 PHE CA C 60.082 0.000 . 352 32 32 PHE CB C 37.526 0.029 . 353 32 32 PHE N N 126.167 0.022 . 354 33 33 GLY H H 9.168 0.000 . 355 33 33 GLY HA2 H 3.927 0.000 . 356 33 33 GLY HA3 H 3.927 0.000 . 357 33 33 GLY C C 179.280 0.000 . 358 33 33 GLY CA C 44.159 0.000 . 359 33 33 GLY N N 103.648 0.072 . 360 34 34 LYS H H 6.642 0.007 . 361 34 34 LYS HA H 3.970 0.000 . 362 34 34 LYS C C 176.326 0.000 . 363 34 34 LYS CA C 56.242 0.000 . 364 34 34 LYS CB C 30.335 0.000 . 365 34 34 LYS N N 120.972 0.052 . 366 35 35 LEU H H 7.425 0.006 . 367 35 35 LEU HA H 3.903 0.000 . 368 35 35 LEU HB2 H 0.893 0.000 . 369 35 35 LEU HB3 H 1.631 0.000 . 370 35 35 LEU HG H 1.624 0.000 . 371 35 35 LEU HD1 H 0.565 0.000 . 372 35 35 LEU HD2 H 0.708 0.000 . 373 35 35 LEU C C 175.872 0.000 . 374 35 35 LEU CA C 54.492 0.000 . 375 35 35 LEU CB C 38.770 0.018 . 376 35 35 LEU CG C 24.111 0.000 . 377 35 35 LEU CD1 C 24.701 0.000 . 378 35 35 LEU CD2 C 20.747 0.000 . 379 35 35 LEU N N 118.154 0.023 . 380 36 36 ALA H H 8.229 0.004 . 381 36 36 ALA HA H 3.690 0.000 . 382 36 36 ALA HB H 1.144 0.000 . 383 36 36 ALA C C 176.117 0.000 . 384 36 36 ALA CA C 52.574 0.000 . 385 36 36 ALA CB C 14.731 0.000 . 386 36 36 ALA N N 120.438 0.027 . 387 37 37 LYS H H 7.568 0.002 . 388 37 37 LYS HA H 4.047 0.000 . 389 37 37 LYS C C 175.232 0.000 . 390 37 37 LYS CA C 56.418 0.000 . 391 37 37 LYS CB C 29.957 0.000 . 392 37 37 LYS N N 116.463 0.037 . 393 38 38 GLU H H 7.766 0.003 . 394 38 38 GLU HA H 4.034 0.000 . 395 38 38 GLU HB2 H 1.944 0.000 . 396 38 38 GLU HB3 H 1.895 0.000 . 397 38 38 GLU HG2 H 2.390 0.000 . 398 38 38 GLU HG3 H 2.120 0.000 . 399 38 38 GLU C C 176.423 0.000 . 400 38 38 GLU CA C 55.769 0.000 . 401 38 38 GLU CB C 28.289 0.000 . 402 38 38 GLU CG C 33.777 0.000 . 403 38 38 GLU N N 115.319 0.031 . 404 39 39 LEU H H 8.214 0.022 . 405 39 39 LEU HA H 4.495 0.000 . 406 39 39 LEU HB2 H 1.249 0.000 . 407 39 39 LEU HB3 H 1.585 0.000 . 408 39 39 LEU HG H 1.497 0.000 . 409 39 39 LEU HD1 H 0.756 0.000 . 410 39 39 LEU HD2 H 0.714 0.000 . 411 39 39 LEU C C 177.452 0.000 . 412 39 39 LEU CA C 52.045 0.000 . 413 39 39 LEU CB C 41.820 0.026 . 414 39 39 LEU CG C 23.814 0.000 . 415 39 39 LEU CD1 C 19.666 0.000 . 416 39 39 LEU CD2 C 24.062 0.000 . 417 39 39 LEU N N 114.689 0.172 . 418 40 40 SER H H 7.848 0.003 . 419 40 40 SER HA H 4.617 0.000 . 420 40 40 SER HB2 H 4.162 0.000 . 421 40 40 SER HB3 H 3.757 0.000 . 422 40 40 SER C C 177.179 0.000 . 423 40 40 SER CA C 54.102 0.000 . 424 40 40 SER CB C 62.559 0.004 . 425 40 40 SER N N 110.112 0.023 . 426 41 41 ILE H H 9.126 0.001 . 427 41 41 ILE HA H 4.370 0.000 . 428 41 41 ILE HB H 2.202 0.000 . 429 41 41 ILE HG12 H 0.939 0.000 . 430 41 41 ILE HG13 H 0.919 0.000 . 431 41 41 ILE HG2 H 1.014 0.000 . 432 41 41 ILE HD1 H 0.749 0.000 . 433 41 41 ILE C C 178.010 0.000 . 434 41 41 ILE CA C 58.878 0.000 . 435 41 41 ILE CB C 34.345 0.000 . 436 41 41 ILE CG1 C 22.508 0.008 . 437 41 41 ILE CG2 C 14.221 0.000 . 438 41 41 ILE CD1 C 10.363 0.000 . 439 41 41 ILE N N 119.941 0.069 . 440 42 42 ASP H H 7.476 0.005 . 441 42 42 ASP HA H 4.833 0.000 . 442 42 42 ASP HB2 H 2.520 0.000 . 443 42 42 ASP HB3 H 2.367 0.000 . 444 42 42 ASP C C 179.215 0.000 . 445 42 42 ASP CA C 49.318 0.000 . 446 42 42 ASP CB C 37.216 0.000 . 447 42 42 ASP N N 120.547 0.094 . 448 43 43 SER H H 8.215 0.002 . 449 43 43 SER HA H 4.115 0.000 . 450 43 43 SER HB2 H 3.868 0.000 . 451 43 43 SER HB3 H 3.868 0.000 . 452 43 43 SER C C 178.349 0.000 . 453 43 43 SER CA C 58.425 0.000 . 454 43 43 SER CB C 59.904 0.000 . 455 43 43 SER N N 122.805 0.046 . 456 44 44 GLY H H 8.384 0.002 . 457 44 44 GLY HA2 H 3.860 0.000 . 458 44 44 GLY HA3 H 3.860 0.000 . 459 44 44 GLY C C 179.677 0.000 . 460 44 44 GLY CA C 43.811 0.000 . 461 44 44 GLY N N 107.974 0.049 . 462 45 45 SER H H 7.177 0.002 . 463 45 45 SER HA H 4.493 0.000 . 464 45 45 SER HB2 H 3.704 0.000 . 465 45 45 SER HB3 H 3.637 0.000 . 466 45 45 SER C C 176.530 0.000 . 467 45 45 SER CA C 56.718 0.000 . 468 45 45 SER CB C 62.291 0.002 . 469 45 45 SER N N 110.539 0.025 . 470 46 46 ALA H H 8.726 0.004 . 471 46 46 ALA HA H 3.738 0.000 . 472 46 46 ALA HB H 1.429 0.000 . 473 46 46 ALA C C 175.404 0.000 . 474 46 46 ALA CA C 54.187 0.000 . 475 46 46 ALA CB C 15.937 0.000 . 476 46 46 ALA N N 132.579 0.051 . 477 47 47 LYS H H 7.668 0.003 . 478 47 47 LYS HA H 4.107 0.000 . 479 47 47 LYS HB2 H 1.921 0.000 . 480 47 47 LYS HB3 H 1.889 0.000 . 481 47 47 LYS HG2 H 1.461 0.000 . 482 47 47 LYS HG3 H 1.461 0.000 . 483 47 47 LYS HD2 H 1.608 0.000 . 484 47 47 LYS HD3 H 1.608 0.000 . 485 47 47 LYS HE2 H 2.948 0.000 . 486 47 47 LYS HE3 H 2.948 0.000 . 487 47 47 LYS C C 177.450 0.000 . 488 47 47 LYS CA C 55.109 0.000 . 489 47 47 LYS CB C 28.849 0.005 . 490 47 47 LYS CG C 22.288 0.000 . 491 47 47 LYS CD C 26.378 0.000 . 492 47 47 LYS CE C 39.203 0.000 . 493 47 47 LYS N N 111.990 0.030 . 494 48 48 LYS H H 7.382 0.002 . 495 48 48 LYS HA H 4.603 0.000 . 496 48 48 LYS HB2 H 1.800 0.000 . 497 48 48 LYS HB3 H 2.196 0.000 . 498 48 48 LYS HG2 H 1.401 0.000 . 499 48 48 LYS HG3 H 1.327 0.000 . 500 48 48 LYS HD2 H 1.683 0.000 . 501 48 48 LYS HD3 H 1.683 0.000 . 502 48 48 LYS HE2 H 2.938 0.000 . 503 48 48 LYS HE3 H 2.938 0.000 . 504 48 48 LYS C C 177.786 0.000 . 505 48 48 LYS CA C 51.514 0.000 . 506 48 48 LYS CB C 28.458 0.004 . 507 48 48 LYS CG C 21.771 0.000 . 508 48 48 LYS CD C 26.778 0.000 . 509 48 48 LYS CE C 39.156 0.000 . 510 48 48 LYS N N 118.900 0.069 . 511 49 49 ASN H H 8.021 0.003 . 512 49 49 ASN HA H 4.258 0.000 . 513 49 49 ASN HB2 H 2.974 0.000 . 514 49 49 ASN HB3 H 3.063 0.000 . 515 49 49 ASN HD21 H 7.268 0.010 . 516 49 49 ASN HD22 H 6.742 0.000 . 517 49 49 ASN C C 180.354 0.000 . 518 49 49 ASN CA C 52.414 0.000 . 519 49 49 ASN CB C 33.322 0.004 . 520 49 49 ASN CG C 177.212 0.018 . 521 49 49 ASN N N 115.995 0.031 . 522 49 49 ASN ND2 N 111.485 0.022 . 523 50 50 GLY H H 8.512 0.003 . 524 50 50 GLY HA2 H 4.349 0.000 . 525 50 50 GLY HA3 H 3.666 0.000 . 526 50 50 GLY C C 180.665 0.000 . 527 50 50 GLY CA C 42.533 0.002 . 528 50 50 GLY N N 104.621 0.029 . 529 51 51 ASN H H 7.146 0.005 . 530 51 51 ASN HA H 4.799 0.000 . 531 51 51 ASN HB2 H 2.722 0.000 . 532 51 51 ASN HB3 H 2.815 0.000 . 533 51 51 ASN HD21 H 6.868 0.001 . 534 51 51 ASN HD22 H 7.527 0.000 . 535 51 51 ASN C C 179.848 0.000 . 536 51 51 ASN CA C 52.093 0.000 . 537 51 51 ASN CB C 35.797 0.005 . 538 51 51 ASN N N 118.054 0.024 . 539 51 51 ASN ND2 N 115.267 0.040 . 540 52 52 LEU H H 8.607 0.001 . 541 52 52 LEU HA H 4.320 0.000 . 542 52 52 LEU HB2 H 1.314 0.000 . 543 52 52 LEU HB3 H 1.878 0.000 . 544 52 52 LEU HG H 1.698 0.000 . 545 52 52 LEU HD1 H 0.509 0.000 . 546 52 52 LEU HD2 H 0.144 0.000 . 547 52 52 LEU C C 176.682 0.000 . 548 52 52 LEU CA C 51.441 0.000 . 549 52 52 LEU CB C 40.462 0.007 . 550 52 52 LEU CG C 23.505 0.000 . 551 52 52 LEU CD1 C 23.364 0.000 . 552 52 52 LEU CD2 C 19.290 0.000 . 553 52 52 LEU N N 126.673 0.049 . 554 53 53 GLY H H 8.121 0.004 . 555 53 53 GLY HA2 H 3.508 0.000 . 556 53 53 GLY HA3 H 4.166 0.000 . 557 53 53 GLY C C 182.708 0.000 . 558 53 53 GLY CA C 41.602 0.000 . 559 53 53 GLY N N 108.525 0.075 . 560 54 54 TYR H H 8.187 0.004 . 561 54 54 TYR HA H 5.182 0.000 . 562 54 54 TYR HB2 H 2.786 0.000 . 563 54 54 TYR HB3 H 2.490 0.000 . 564 54 54 TYR HD1 H 6.784 0.000 . 565 54 54 TYR HD2 H 6.784 0.000 . 566 54 54 TYR HE1 H 6.707 0.001 . 567 54 54 TYR HE2 H 6.707 0.001 . 568 54 54 TYR C C 176.195 0.000 . 569 54 54 TYR CA C 55.026 0.000 . 570 54 54 TYR CB C 37.395 0.007 . 571 54 54 TYR N N 114.992 0.002 . 572 55 55 PHE H H 9.093 0.002 . 573 55 55 PHE HA H 5.103 0.000 . 574 55 55 PHE HB2 H 3.391 0.000 . 575 55 55 PHE HB3 H 3.207 0.000 . 576 55 55 PHE HD1 H 7.187 0.001 . 577 55 55 PHE HD2 H 7.187 0.001 . 578 55 55 PHE HE1 H 6.982 0.001 . 579 55 55 PHE HE2 H 6.982 0.001 . 580 55 55 PHE HZ H 7.075 0.001 . 581 55 55 PHE C C 181.875 0.000 . 582 55 55 PHE CA C 52.925 0.000 . 583 55 55 PHE CB C 38.167 0.003 . 584 55 55 PHE N N 118.041 0.021 . 585 56 56 THR H H 7.949 0.001 . 586 56 56 THR HA H 5.267 0.000 . 587 56 56 THR HB H 4.531 0.000 . 588 56 56 THR HG2 H 1.199 0.000 . 589 56 56 THR C C 178.403 0.000 . 590 56 56 THR CA C 56.522 0.000 . 591 56 56 THR CB C 69.673 0.000 . 592 56 56 THR CG2 C 17.857 0.000 . 593 56 56 THR N N 109.577 0.024 . 594 57 57 LYS H H 8.703 0.002 . 595 57 57 LYS HA H 3.995 0.000 . 596 57 57 LYS HB2 H 1.493 0.000 . 597 57 57 LYS HB3 H 1.594 0.000 . 598 57 57 LYS HG2 H 0.460 0.000 . 599 57 57 LYS HG3 H 0.826 0.000 . 600 57 57 LYS HD2 H 1.212 0.000 . 601 57 57 LYS HD3 H 1.245 0.000 . 602 57 57 LYS HE2 H 2.349 0.000 . 603 57 57 LYS HE3 H 2.349 0.000 . 604 57 57 LYS C C 176.706 0.000 . 605 57 57 LYS CA C 55.695 0.000 . 606 57 57 LYS CB C 29.384 0.005 . 607 57 57 LYS CG C 23.101 0.051 . 608 57 57 LYS CD C 25.920 0.008 . 609 57 57 LYS CE C 38.748 0.000 . 610 57 57 LYS N N 121.639 0.046 . 611 58 58 GLY H H 10.495 0.006 . 612 58 58 GLY HA2 H 4.278 0.000 . 613 58 58 GLY HA3 H 3.776 0.000 . 614 58 58 GLY C C 180.079 0.000 . 615 58 58 GLY CA C 42.359 0.000 . 616 58 58 GLY N N 114.416 0.020 . 617 59 59 MET H H 7.681 0.001 . 618 59 59 MET HA H 4.366 0.000 . 619 59 59 MET HB2 H 2.089 0.000 . 620 59 59 MET HB3 H 2.260 0.000 . 621 59 59 MET HG2 H 2.541 0.000 . 622 59 59 MET HG3 H 2.557 0.000 . 623 59 59 MET HE H 2.106 0.000 . 624 59 59 MET C C 178.798 0.000 . 625 59 59 MET CA C 55.129 0.000 . 626 59 59 MET CB C 32.196 0.000 . 627 59 59 MET CG C 29.534 0.000 . 628 59 59 MET CE C 13.202 0.000 . 629 59 59 MET N N 118.231 0.017 . 630 60 60 MET H H 8.905 0.002 . 631 60 60 MET HA H 4.629 0.000 . 632 60 60 MET HB2 H 1.434 0.000 . 633 60 60 MET HB3 H 1.789 0.000 . 634 60 60 MET HG2 H 1.364 0.000 . 635 60 60 MET HG3 H 1.757 0.000 . 636 60 60 MET HE H 2.196 0.000 . 637 60 60 MET C C 178.834 0.000 . 638 60 60 MET CA C 49.108 0.000 . 639 60 60 MET CB C 30.952 0.006 . 640 60 60 MET CG C 29.985 0.007 . 641 60 60 MET CE C 13.392 0.000 . 642 60 60 MET N N 118.667 0.094 . 643 61 61 VAL H H 8.062 0.001 . 644 61 61 VAL HA H 4.156 0.000 . 645 61 61 VAL HB H 2.420 0.000 . 646 61 61 VAL HG1 H 1.134 0.000 . 647 61 61 VAL HG2 H 1.102 0.000 . 648 61 61 VAL C C 176.731 0.000 . 649 61 61 VAL CA C 59.365 0.000 . 650 61 61 VAL CB C 29.681 0.000 . 651 61 61 VAL CG1 C 19.622 0.000 . 652 61 61 VAL CG2 C 16.503 0.000 . 653 61 61 VAL N N 114.198 0.032 . 654 62 62 LYS H H 8.736 0.002 . 655 62 62 LYS HA H 4.149 0.000 . 656 62 62 LYS HB2 H 1.963 0.000 . 657 62 62 LYS HB3 H 1.870 0.000 . 658 62 62 LYS HG2 H 1.484 0.000 . 659 62 62 LYS HG3 H 1.406 0.000 . 660 62 62 LYS HD2 H 1.740 0.000 . 661 62 62 LYS HD3 H 1.740 0.000 . 662 62 62 LYS HE2 H 2.984 0.000 . 663 62 62 LYS HE3 H 2.984 0.000 . 664 62 62 LYS CA C 58.246 0.000 . 665 62 62 LYS CB C 27.150 0.004 . 666 62 62 LYS CG C 22.053 0.000 . 667 62 62 LYS CD C 26.153 0.000 . 668 62 62 LYS CE C 39.352 0.000 . 669 62 62 LYS N N 124.862 0.033 . 670 63 63 PRO HA H 4.398 0.000 . 671 63 63 PRO HB2 H 1.603 0.000 . 672 63 63 PRO HB3 H 2.352 0.000 . 673 63 63 PRO HG2 H 1.958 0.000 . 674 63 63 PRO HG3 H 2.186 0.000 . 675 63 63 PRO HD2 H 3.723 0.000 . 676 63 63 PRO HD3 H 3.802 0.000 . 677 63 63 PRO C C 174.841 0.000 . 678 63 63 PRO CA C 62.928 0.000 . 679 63 63 PRO CB C 28.227 0.002 . 680 63 63 PRO CG C 26.268 0.019 . 681 63 63 PRO CD C 46.567 0.002 . 682 64 64 PHE H H 6.870 0.001 . 683 64 64 PHE HA H 3.634 0.000 . 684 64 64 PHE HB2 H 2.030 0.000 . 685 64 64 PHE HB3 H 3.397 0.000 . 686 64 64 PHE HD1 H 6.042 0.006 . 687 64 64 PHE HD2 H 6.042 0.006 . 688 64 64 PHE HE1 H 6.965 0.008 . 689 64 64 PHE HE2 H 6.965 0.008 . 690 64 64 PHE HZ H 6.538 0.007 . 691 64 64 PHE C C 178.782 0.000 . 692 64 64 PHE CA C 57.693 0.000 . 693 64 64 PHE CB C 37.274 0.018 . 694 64 64 PHE CD1 C 128.064 0.000 . 695 64 64 PHE CD2 C 128.064 0.000 . 696 64 64 PHE CE1 C 128.202 0.000 . 697 64 64 PHE CE2 C 128.202 0.000 . 698 64 64 PHE CZ C 126.519 0.000 . 699 64 64 PHE N N 115.340 0.046 . 700 65 65 GLU H H 8.429 0.002 . 701 65 65 GLU HA H 3.952 0.000 . 702 65 65 GLU HB2 H 2.273 0.000 . 703 65 65 GLU HB3 H 2.273 0.000 . 704 65 65 GLU HG2 H 2.458 0.000 . 705 65 65 GLU HG3 H 2.458 0.000 . 706 65 65 GLU C C 177.209 0.000 . 707 65 65 GLU CA C 57.784 0.000 . 708 65 65 GLU CB C 28.089 0.000 . 709 65 65 GLU CG C 34.873 0.000 . 710 65 65 GLU N N 120.356 0.032 . 711 66 66 ASP H H 8.925 0.001 . 712 66 66 ASP HA H 4.303 0.000 . 713 66 66 ASP HB2 H 2.558 0.000 . 714 66 66 ASP HB3 H 2.572 0.000 . 715 66 66 ASP C C 176.337 0.000 . 716 66 66 ASP CA C 54.027 0.000 . 717 66 66 ASP CB C 37.522 0.004 . 718 66 66 ASP N N 117.560 0.026 . 719 67 67 ALA H H 6.805 0.002 . 720 67 67 ALA HA H 4.125 0.000 . 721 67 67 ALA HB H 1.335 0.000 . 722 67 67 ALA C C 174.155 0.000 . 723 67 67 ALA CA C 51.107 0.000 . 724 67 67 ALA CB C 17.222 0.000 . 725 67 67 ALA N N 117.959 0.036 . 726 68 68 ALA H H 8.836 0.001 . 727 68 68 ALA HA H 3.673 0.000 . 728 68 68 ALA HB H 1.315 0.000 . 729 68 68 ALA C C 175.535 0.000 . 730 68 68 ALA CA C 52.324 0.000 . 731 68 68 ALA CB C 15.955 0.000 . 732 68 68 ALA N N 120.884 0.029 . 733 69 69 PHE H H 8.087 0.001 . 734 69 69 PHE HA H 4.002 0.000 . 735 69 69 PHE HB2 H 3.010 0.000 . 736 69 69 PHE HB3 H 3.266 0.000 . 737 69 69 PHE HD1 H 7.630 0.003 . 738 69 69 PHE HD2 H 7.630 0.003 . 739 69 69 PHE HE1 H 7.180 0.001 . 740 69 69 PHE HE2 H 7.180 0.001 . 741 69 69 PHE HZ H 7.077 0.004 . 742 69 69 PHE C C 178.751 0.000 . 743 69 69 PHE CA C 58.480 0.000 . 744 69 69 PHE CB C 34.828 0.020 . 745 69 69 PHE N N 110.173 0.035 . 746 70 70 LYS H H 6.997 0.001 . 747 70 70 LYS HA H 4.378 0.000 . 748 70 70 LYS HB2 H 1.947 0.000 . 749 70 70 LYS HB3 H 1.738 0.000 . 750 70 70 LYS HG2 H 1.647 0.000 . 751 70 70 LYS HG3 H 1.438 0.000 . 752 70 70 LYS HD2 H 1.667 0.000 . 753 70 70 LYS HD3 H 1.667 0.000 . 754 70 70 LYS HE2 H 2.944 0.000 . 755 70 70 LYS HE3 H 2.944 0.000 . 756 70 70 LYS C C 177.534 0.000 . 757 70 70 LYS CA C 53.602 0.000 . 758 70 70 LYS CB C 31.105 0.007 . 759 70 70 LYS CG C 22.448 0.018 . 760 70 70 LYS CD C 26.605 0.000 . 761 70 70 LYS CE C 39.052 0.000 . 762 70 70 LYS N N 116.963 0.025 . 763 71 71 LEU H H 6.933 0.003 . 764 71 71 LEU HA H 4.194 0.000 . 765 71 71 LEU HB2 H 1.636 0.000 . 766 71 71 LEU HB3 H 1.385 0.000 . 767 71 71 LEU HG H 1.939 0.000 . 768 71 71 LEU HD1 H 0.683 0.000 . 769 71 71 LEU HD2 H 0.488 0.000 . 770 71 71 LEU C C 176.388 0.000 . 771 71 71 LEU CA C 51.970 0.000 . 772 71 71 LEU CB C 39.942 0.010 . 773 71 71 LEU CG C 22.733 0.000 . 774 71 71 LEU CD1 C 23.706 0.000 . 775 71 71 LEU CD2 C 18.859 0.000 . 776 71 71 LEU N N 118.952 0.023 . 777 72 72 GLN H H 9.040 0.003 . 778 72 72 GLN HA H 4.320 0.000 . 779 72 72 GLN HB2 H 2.120 0.000 . 780 72 72 GLN HB3 H 1.671 0.000 . 781 72 72 GLN HG2 H 2.380 0.000 . 782 72 72 GLN HG3 H 2.441 0.000 . 783 72 72 GLN HE21 H 6.786 0.002 . 784 72 72 GLN HE22 H 7.489 0.000 . 785 72 72 GLN C C 177.973 0.000 . 786 72 72 GLN CA C 51.222 0.000 . 787 72 72 GLN CB C 26.606 0.023 . 788 72 72 GLN CG C 30.908 0.012 . 789 72 72 GLN CD C 174.135 0.012 . 790 72 72 GLN N N 121.738 0.042 . 791 72 72 GLN NE2 N 113.521 0.000 . 792 73 73 VAL H H 8.759 0.006 . 793 73 73 VAL HA H 2.831 0.000 . 794 73 73 VAL HB H 1.810 0.000 . 795 73 73 VAL HG1 H 0.674 0.000 . 796 73 73 VAL HG2 H 0.755 0.000 . 797 73 73 VAL C C 177.702 0.000 . 798 73 73 VAL CA C 64.398 0.000 . 799 73 73 VAL CB C 27.458 0.000 . 800 73 73 VAL CG1 C 18.511 0.000 . 801 73 73 VAL CG2 C 19.412 0.000 . 802 73 73 VAL N N 122.076 0.024 . 803 74 74 GLY H H 8.626 0.001 . 804 74 74 GLY HA2 H 4.192 0.000 . 805 74 74 GLY HA3 H 3.256 0.000 . 806 74 74 GLY C C 181.597 0.000 . 807 74 74 GLY CA C 41.859 0.000 . 808 74 74 GLY N N 117.298 0.026 . 809 75 75 GLU H H 7.877 0.002 . 810 75 75 GLU HA H 4.136 0.000 . 811 75 75 GLU HB2 H 1.874 0.000 . 812 75 75 GLU HB3 H 2.022 0.000 . 813 75 75 GLU HG2 H 2.093 0.000 . 814 75 75 GLU HG3 H 2.214 0.000 . 815 75 75 GLU C C 180.891 0.000 . 816 75 75 GLU CA C 53.363 0.000 . 817 75 75 GLU CB C 29.409 0.000 . 818 75 75 GLU CG C 34.189 0.010 . 819 75 75 GLU N N 122.135 0.129 . 820 76 76 VAL H H 7.877 0.003 . 821 76 76 VAL HA H 4.940 0.000 . 822 76 76 VAL HB H 1.765 0.000 . 823 76 76 VAL HG1 H 1.082 0.000 . 824 76 76 VAL HG2 H 0.822 0.000 . 825 76 76 VAL C C 177.920 0.000 . 826 76 76 VAL CA C 56.931 0.000 . 827 76 76 VAL CB C 31.041 0.000 . 828 76 76 VAL CG1 C 19.078 0.000 . 829 76 76 VAL CG2 C 19.113 0.000 . 830 76 76 VAL N N 121.950 0.005 . 831 77 77 SER H H 9.611 0.016 . 832 77 77 SER HA H 4.275 0.000 . 833 77 77 SER HB2 H 3.658 0.000 . 834 77 77 SER HB3 H 3.658 0.000 . 835 77 77 SER C C 181.544 0.000 . 836 77 77 SER CA C 56.028 0.000 . 837 77 77 SER CB C 62.729 0.000 . 838 77 77 SER N N 125.434 0.018 . 839 78 78 GLU H H 7.589 0.003 . 840 78 78 GLU HA H 4.611 0.000 . 841 78 78 GLU HB2 H 2.159 0.000 . 842 78 78 GLU HB3 H 1.785 0.000 . 843 78 78 GLU HG2 H 2.276 0.000 . 844 78 78 GLU HG3 H 2.313 0.000 . 845 78 78 GLU CA C 52.746 0.000 . 846 78 78 GLU CB C 25.504 0.001 . 847 78 78 GLU CG C 33.704 0.007 . 848 78 78 GLU N N 114.680 0.028 . 849 79 79 PRO HA H 4.730 0.000 . 850 79 79 PRO HB2 H 2.047 0.000 . 851 79 79 PRO HB3 H 1.815 0.000 . 852 79 79 PRO HG2 H 1.609 0.000 . 853 79 79 PRO HG3 H 1.923 0.000 . 854 79 79 PRO HD2 H 3.901 0.000 . 855 79 79 PRO HD3 H 3.619 0.000 . 856 79 79 PRO C C 177.642 0.000 . 857 79 79 PRO CA C 60.478 0.000 . 858 79 79 PRO CB C 28.300 0.014 . 859 79 79 PRO CG C 25.886 0.008 . 860 79 79 PRO CD C 47.175 0.007 . 861 80 80 ILE H H 9.614 0.004 . 862 80 80 ILE HA H 4.500 0.000 . 863 80 80 ILE HB H 2.060 0.000 . 864 80 80 ILE HG12 H 1.122 0.000 . 865 80 80 ILE HG13 H 1.935 0.000 . 866 80 80 ILE HG2 H 0.748 0.000 . 867 80 80 ILE HD1 H 0.635 0.000 . 868 80 80 ILE C C 179.315 0.000 . 869 80 80 ILE CA C 54.708 0.000 . 870 80 80 ILE CB C 37.118 0.000 . 871 80 80 ILE CG1 C 22.902 0.034 . 872 80 80 ILE CG2 C 14.814 0.000 . 873 80 80 ILE CD1 C 8.594 0.000 . 874 80 80 ILE N N 127.418 0.025 . 875 81 81 LYS H H 8.637 0.002 . 876 81 81 LYS HA H 4.276 0.000 . 877 81 81 LYS HB2 H 1.360 0.000 . 878 81 81 LYS HB3 H 1.660 0.000 . 879 81 81 LYS HG2 H 0.680 0.000 . 880 81 81 LYS HG3 H 1.049 0.000 . 881 81 81 LYS HD2 H 1.134 0.000 . 882 81 81 LYS HD3 H 1.484 0.000 . 883 81 81 LYS HE2 H 2.796 0.000 . 884 81 81 LYS HE3 H 2.849 0.000 . 885 81 81 LYS C C 179.186 0.000 . 886 81 81 LYS CA C 52.880 0.000 . 887 81 81 LYS CB C 30.805 0.007 . 888 81 81 LYS CG C 22.138 0.009 . 889 81 81 LYS CD C 25.804 0.004 . 890 81 81 LYS CE C 39.485 0.000 . 891 81 81 LYS N N 129.156 0.021 . 892 82 82 SER H H 9.532 0.003 . 893 82 82 SER HA H 4.836 0.000 . 894 82 82 SER HB2 H 4.502 0.000 . 895 82 82 SER HB3 H 3.750 0.000 . 896 82 82 SER C C 179.369 0.000 . 897 82 82 SER CA C 53.893 0.000 . 898 82 82 SER CB C 64.579 0.012 . 899 82 82 SER N N 125.346 0.042 . 900 83 83 GLU H H 9.535 0.007 . 901 83 83 GLU HA H 4.048 0.000 . 902 83 83 GLU HB2 H 1.785 0.000 . 903 83 83 GLU HB3 H 1.703 0.000 . 904 83 83 GLU HG2 H 1.274 0.000 . 905 83 83 GLU HG3 H 1.472 0.000 . 906 83 83 GLU C C 177.803 0.000 . 907 83 83 GLU CA C 55.358 0.000 . 908 83 83 GLU CB C 26.345 0.005 . 909 83 83 GLU CG C 32.506 0.000 . 910 83 83 GLU N N 118.760 0.036 . 911 84 84 PHE H H 8.803 0.001 . 912 84 84 PHE HA H 4.528 0.000 . 913 84 84 PHE HB2 H 2.593 0.000 . 914 84 84 PHE HB3 H 3.260 0.000 . 915 84 84 PHE HD1 H 7.304 0.001 . 916 84 84 PHE HD2 H 7.304 0.001 . 917 84 84 PHE HE1 H 7.332 0.002 . 918 84 84 PHE HE2 H 7.332 0.002 . 919 84 84 PHE HZ H 7.212 0.001 . 920 84 84 PHE C C 179.367 0.000 . 921 84 84 PHE CA C 55.118 0.000 . 922 84 84 PHE CB C 37.036 0.011 . 923 84 84 PHE N N 118.360 0.030 . 924 85 85 GLY H H 7.323 0.001 . 925 85 85 GLY HA2 H 3.599 0.000 . 926 85 85 GLY HA3 H 4.339 0.000 . 927 85 85 GLY C C 184.805 0.000 . 928 85 85 GLY CA C 41.678 0.006 . 929 85 85 GLY N N 107.365 0.047 . 930 86 86 TYR H H 8.990 0.003 . 931 86 86 TYR HA H 4.995 0.000 . 932 86 86 TYR HB2 H 2.539 0.000 . 933 86 86 TYR HB3 H 2.178 0.000 . 934 86 86 TYR HD1 H 6.629 0.010 . 935 86 86 TYR HD2 H 6.629 0.010 . 936 86 86 TYR HE1 H 6.811 0.005 . 937 86 86 TYR HE2 H 6.811 0.005 . 938 86 86 TYR C C 180.178 0.000 . 939 86 86 TYR CA C 54.376 0.000 . 940 86 86 TYR CB C 38.443 0.007 . 941 86 86 TYR CD1 C 129.505 0.000 . 942 86 86 TYR CD2 C 129.505 0.000 . 943 86 86 TYR CE1 C 115.502 0.000 . 944 86 86 TYR CE2 C 115.502 0.000 . 945 86 86 TYR N N 119.303 0.046 . 946 87 87 HIS H H 9.791 0.015 . 947 87 87 HIS HA H 5.531 0.000 . 948 87 87 HIS HB2 H 3.183 0.000 . 949 87 87 HIS HB3 H 2.984 0.000 . 950 87 87 HIS HD2 H 7.131 0.000 . 951 87 87 HIS HE1 H 7.763 0.007 . 952 87 87 HIS CA C 51.473 0.000 . 953 87 87 HIS CB C 28.179 0.005 . 954 87 87 HIS CE1 C 133.883 0.000 . 955 87 87 HIS N N 120.588 0.043 . 956 88 88 ILE H H 9.161 0.004 . 957 88 88 ILE HA H 4.045 0.000 . 958 88 88 ILE HB H 1.643 0.000 . 959 88 88 ILE HG12 H 1.339 0.000 . 960 88 88 ILE HG13 H 1.106 0.000 . 961 88 88 ILE HG2 H 0.973 0.000 . 962 88 88 ILE HD1 H 0.816 0.000 . 963 88 88 ILE C C 179.375 0.000 . 964 88 88 ILE CA C 59.223 0.000 . 965 88 88 ILE CB C 37.353 0.000 . 966 88 88 ILE CG1 C 25.245 0.021 . 967 88 88 ILE CG2 C 16.687 0.000 . 968 88 88 ILE CD1 C 12.036 0.000 . 969 88 88 ILE N N 122.986 0.047 . 970 89 89 ILE H H 8.568 0.003 . 971 89 89 ILE HA H 4.781 0.000 . 972 89 89 ILE HB H 1.308 0.000 . 973 89 89 ILE HG12 H 0.503 0.000 . 974 89 89 ILE HG13 H 1.450 0.000 . 975 89 89 ILE HG2 H 0.603 0.000 . 976 89 89 ILE HD1 H -0.119 0.000 . 977 89 89 ILE C C 181.174 0.000 . 978 89 89 ILE CA C 57.728 0.000 . 979 89 89 ILE CB C 38.596 0.000 . 980 89 89 ILE CG1 C 24.606 0.042 . 981 89 89 ILE CG2 C 15.262 0.000 . 982 89 89 ILE CD1 C 11.194 0.000 . 983 89 89 ILE N N 128.220 0.032 . 984 90 90 LYS H H 8.580 0.004 . 985 90 90 LYS HA H 5.164 0.000 . 986 90 90 LYS HB2 H 0.524 0.000 . 987 90 90 LYS HB3 H 0.375 0.000 . 988 90 90 LYS HG2 H 0.478 0.000 . 989 90 90 LYS HG3 H -0.323 0.000 . 990 90 90 LYS HD2 H 0.658 0.000 . 991 90 90 LYS HD3 H 0.888 0.000 . 992 90 90 LYS HE2 H 1.920 0.000 . 993 90 90 LYS HE3 H 2.128 0.000 . 994 90 90 LYS C C 179.565 0.000 . 995 90 90 LYS CA C 51.371 0.000 . 996 90 90 LYS CB C 32.655 0.018 . 997 90 90 LYS CG C 21.714 0.032 . 998 90 90 LYS CD C 26.579 0.008 . 999 90 90 LYS CE C 38.547 0.006 . 1000 90 90 LYS N N 125.284 0.037 . 1001 91 91 ARG H H 7.641 0.002 . 1002 91 91 ARG HA H 5.017 0.000 . 1003 91 91 ARG HB2 H 1.977 0.000 . 1004 91 91 ARG HB3 H 1.406 0.000 . 1005 91 91 ARG HG2 H 1.142 0.000 . 1006 91 91 ARG HG3 H 1.853 0.000 . 1007 91 91 ARG HD2 H 2.771 0.000 . 1008 91 91 ARG HD3 H 2.372 0.000 . 1009 91 91 ARG C C 179.376 0.000 . 1010 91 91 ARG CA C 52.913 0.000 . 1011 91 91 ARG CB C 27.562 0.002 . 1012 91 91 ARG CG C 26.697 0.020 . 1013 91 91 ARG CD C 40.766 0.017 . 1014 91 91 ARG N N 126.331 0.034 . 1015 92 92 PHE H H 9.044 0.003 . 1016 92 92 PHE HA H 4.506 0.000 . 1017 92 92 PHE HB2 H 2.351 0.000 . 1018 92 92 PHE HB3 H 3.083 0.000 . 1019 92 92 PHE HD1 H 7.125 0.002 . 1020 92 92 PHE HD2 H 7.125 0.002 . 1021 92 92 PHE HE1 H 7.012 0.002 . 1022 92 92 PHE HE2 H 7.012 0.002 . 1023 92 92 PHE HZ H 7.100 0.003 . 1024 92 92 PHE C C 179.492 0.000 . 1025 92 92 PHE CA C 56.238 0.000 . 1026 92 92 PHE CB C 39.606 0.016 . 1027 92 92 PHE N N 127.260 0.066 . 1028 93 93 GLY H H 8.052 0.002 . 1029 93 93 GLY HA2 H 3.640 0.000 . 1030 93 93 GLY HA3 H 4.008 0.000 . 1031 93 93 GLY CA C 44.283 0.008 . 1032 93 93 GLY N N 115.027 0.017 . stop_ save_