data_30245 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the IreB homodimer ; _BMRB_accession_number 30245 _BMRB_flat_file_name bmr30245.str _Entry_type original _Submission_date 2017-02-13 _Accession_date 2017-02-13 _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 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . 4 Kristich C. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 996 "13C chemical shifts" 750 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-15 update BMRB 'update entry citation' 2017-06-08 original author 'original release' stop_ _Original_release_date 2017-03-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dimerization of IreB, a negative regulator of cephalosporin resistance in Enterococcus faecalis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28551334 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hall C. L. . 2 Lytle B. L. . 3 Jensen D. R. . 4 Hoff J. S. . 5 Peterson F. C. . 6 Volkman B. F. . 7 Kristich C. J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 429 _Journal_issue 15 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2324 _Page_last 2336 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UPF0297 protein EF_1202' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain 1' $entity_1 'entity_1, chain 2' $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 10559.810 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MGFTDETVRFDFDDNRKKAI SETLETVYRALEEKGYNPIN QIVGYLLSGDPAYIPRYQDA RNLIRRHERDEIMEELTKYY LANHGIDIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 PHE 4 THR 5 ASP 6 GLU 7 THR 8 VAL 9 ARG 10 PHE 11 ASP 12 PHE 13 ASP 14 ASP 15 ASN 16 ARG 17 LYS 18 LYS 19 ALA 20 ILE 21 SER 22 GLU 23 THR 24 LEU 25 GLU 26 THR 27 VAL 28 TYR 29 ARG 30 ALA 31 LEU 32 GLU 33 GLU 34 LYS 35 GLY 36 TYR 37 ASN 38 PRO 39 ILE 40 ASN 41 GLN 42 ILE 43 VAL 44 GLY 45 TYR 46 LEU 47 LEU 48 SER 49 GLY 50 ASP 51 PRO 52 ALA 53 TYR 54 ILE 55 PRO 56 ARG 57 TYR 58 GLN 59 ASP 60 ALA 61 ARG 62 ASN 63 LEU 64 ILE 65 ARG 66 ARG 67 HIS 68 GLU 69 ARG 70 ASP 71 GLU 72 ILE 73 MET 74 GLU 75 GLU 76 LEU 77 THR 78 LYS 79 TYR 80 TYR 81 LEU 82 ALA 83 ASN 84 HIS 85 GLY 86 ILE 87 ASP 88 ILE 89 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 _Strain _Gene_mnemonic $entity_1 'Enterococcus faecalis' 226185 Bacteria . Enterococcus faecalis 'ATCC 700802 / V583' EF_1202 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21[pREP4] plasmid pQE30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-98% 13C; U-98% 15N]' 'sodium azide' 0.02 mg/mL 'natural abundance' 'sodium chloride' 350 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azid, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium azid' 0.02 mg/mL 'natural abundance' 'sodium chloride' 350 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name GARANT _Version . loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . 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_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_F1-13C-filtered,_F3-13C-edited_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C-filtered, F3-13C-edited NOESY aromatic' _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' 440 . mM pH 6.6 . pH pressure 1 . atm temperature 318 . 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D F1-13C-filtered, F3-13C-edited NOESY aromatic' 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, chain 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 3 3 PHE HA H 4.728 0.02 1 2 3 3 PHE HB2 H 3.195 0.02 2 3 3 3 PHE HB3 H 3.045 0.02 2 4 3 3 PHE CA C 58.376 0.1 1 5 3 3 PHE CB C 40.225 0.1 1 6 4 4 THR HA H 4.359 0.02 1 7 4 4 THR C C 174.241 0.1 1 8 4 4 THR CA C 62.218 0.1 1 9 4 4 THR CB C 68.084 0.1 1 10 4 4 THR CG2 C 21.766 0.1 1 11 5 5 ASP H H 8.166 0.02 1 12 5 5 ASP HA H 4.624 0.02 1 13 5 5 ASP HB2 H 2.774 0.02 2 14 5 5 ASP HB3 H 2.671 0.02 2 15 5 5 ASP C C 176.573 0.1 1 16 5 5 ASP CA C 54.959 0.1 1 17 5 5 ASP CB C 41.903 0.1 1 18 5 5 ASP N N 122.703 0.1 1 19 6 6 GLU H H 8.330 0.02 1 20 6 6 GLU HA H 4.316 0.02 1 21 6 6 GLU HB2 H 2.109 0.02 2 22 6 6 GLU HB3 H 1.974 0.02 2 23 6 6 GLU HG2 H 2.273 0.02 1 24 6 6 GLU C C 177.039 0.1 1 25 6 6 GLU CA C 57.445 0.1 1 26 6 6 GLU CB C 30.779 0.1 1 27 6 6 GLU CG C 37.022 0.1 1 28 6 6 GLU N N 121.507 0.1 1 29 7 7 THR H H 8.142 0.02 1 30 7 7 THR HA H 4.289 0.02 1 31 7 7 THR HB H 4.170 0.02 1 32 7 7 THR HG2 H 1.168 0.02 1 33 7 7 THR C C 174.893 0.1 1 34 7 7 THR CA C 63.131 0.1 1 35 7 7 THR CB C 70.469 0.1 1 36 7 7 THR CG2 C 22.277 0.1 1 37 7 7 THR N N 115.417 0.1 1 38 8 8 VAL H H 7.896 0.02 1 39 8 8 VAL HA H 4.066 0.02 1 40 8 8 VAL HB H 1.952 0.02 1 41 8 8 VAL HG1 H 0.831 0.02 2 42 8 8 VAL HG2 H 0.775 0.02 2 43 8 8 VAL C C 175.724 0.1 1 44 8 8 VAL CA C 62.707 0.1 1 45 8 8 VAL CB C 33.136 0.1 1 46 8 8 VAL CG1 C 21.344 0.1 1 47 8 8 VAL CG2 C 21.717 0.1 1 48 8 8 VAL N N 122.882 0.1 1 49 9 9 ARG H H 8.012 0.02 1 50 9 9 ARG HA H 4.309 0.02 1 51 9 9 ARG HB2 H 1.701 0.02 2 52 9 9 ARG HB3 H 1.640 0.02 2 53 9 9 ARG HG2 H 1.509 0.02 2 54 9 9 ARG HG3 H 1.420 0.02 2 55 9 9 ARG HD2 H 3.118 0.02 1 56 9 9 ARG C C 176.000 0.1 1 57 9 9 ARG CA C 56.145 0.1 1 58 9 9 ARG CB C 31.835 0.1 1 59 9 9 ARG CG C 27.876 0.1 1 60 9 9 ARG CD C 43.809 0.1 1 61 9 9 ARG N N 124.175 0.1 1 62 10 10 PHE H H 8.226 0.02 1 63 10 10 PHE HA H 4.615 0.02 1 64 10 10 PHE HB2 H 3.043 0.02 2 65 10 10 PHE HB3 H 2.859 0.02 2 66 10 10 PHE HD1 H 7.174 0.02 1 67 10 10 PHE HD2 H 7.174 0.02 1 68 10 10 PHE C C 175.407 0.1 1 69 10 10 PHE CA C 58.044 0.1 1 70 10 10 PHE CB C 40.125 0.1 1 71 10 10 PHE CD1 C 132.309 0.1 1 72 10 10 PHE N N 121.954 0.1 1 73 11 11 ASP H H 8.148 0.02 1 74 11 11 ASP HA H 4.571 0.02 1 75 11 11 ASP HB2 H 2.564 0.02 1 76 11 11 ASP C C 176.000 0.1 1 77 11 11 ASP CA C 54.553 0.1 1 78 11 11 ASP CB C 41.889 0.1 1 79 11 11 ASP N N 121.918 0.1 1 80 12 12 PHE H H 7.958 0.02 1 81 12 12 PHE HA H 4.558 0.02 1 82 12 12 PHE HB2 H 3.167 0.02 2 83 12 12 PHE HB3 H 3.032 0.02 2 84 12 12 PHE HD1 H 7.271 0.02 1 85 12 12 PHE HD2 H 7.271 0.02 1 86 12 12 PHE C C 175.947 0.1 1 87 12 12 PHE CA C 58.541 0.1 1 88 12 12 PHE CB C 40.094 0.1 1 89 12 12 PHE CD1 C 132.309 0.1 1 90 12 12 PHE N N 120.505 0.1 1 91 13 13 ASP H H 8.193 0.02 1 92 13 13 ASP HA H 4.580 0.02 1 93 13 13 ASP HB2 H 2.667 0.02 1 94 13 13 ASP C C 176.487 0.1 1 95 13 13 ASP CA C 55.165 0.1 1 96 13 13 ASP CB C 42.280 0.1 1 97 13 13 ASP N N 121.885 0.1 1 98 14 14 ASP H H 8.124 0.02 1 99 14 14 ASP HA H 4.516 0.02 1 100 14 14 ASP HB2 H 2.687 0.02 1 101 14 14 ASP C C 177.039 0.1 1 102 14 14 ASP CA C 55.539 0.1 1 103 14 14 ASP CB C 41.856 0.1 1 104 14 14 ASP N N 121.296 0.1 1 105 15 15 ASN H H 8.320 0.02 1 106 15 15 ASN HA H 4.628 0.02 1 107 15 15 ASN HB2 H 2.827 0.02 1 108 15 15 ASN HD21 H 7.434 0.02 2 109 15 15 ASN HD22 H 6.747 0.02 2 110 15 15 ASN C C 176.256 0.1 1 111 15 15 ASN CA C 54.629 0.1 1 112 15 15 ASN CB C 39.216 0.1 1 113 15 15 ASN N N 118.912 0.1 1 114 15 15 ASN ND2 N 112.142 0.1 1 115 16 16 ARG H H 8.006 0.02 1 116 16 16 ARG HA H 4.242 0.02 1 117 16 16 ARG HB2 H 1.896 0.02 2 118 16 16 ARG HB3 H 1.818 0.02 2 119 16 16 ARG HG2 H 1.616 0.02 1 120 16 16 ARG HD2 H 3.207 0.02 1 121 16 16 ARG C C 177.099 0.1 1 122 16 16 ARG CA C 57.776 0.1 1 123 16 16 ARG CB C 30.861 0.1 1 124 16 16 ARG CG C 27.690 0.1 1 125 16 16 ARG CD C 43.809 0.1 1 126 16 16 ARG N N 120.924 0.1 1 127 17 17 LYS H H 8.114 0.02 1 128 17 17 LYS HA H 4.138 0.02 1 129 17 17 LYS HB2 H 1.852 0.02 2 130 17 17 LYS HB3 H 1.812 0.02 2 131 17 17 LYS HG2 H 1.424 0.02 1 132 17 17 LYS HD2 H 1.681 0.02 1 133 17 17 LYS HE2 H 3.010 0.02 1 134 17 17 LYS C C 177.602 0.1 1 135 17 17 LYS CA C 57.985 0.1 1 136 17 17 LYS CB C 33.277 0.1 1 137 17 17 LYS CG C 25.637 0.1 1 138 17 17 LYS CD C 29.566 0.1 1 139 17 17 LYS N N 121.442 0.1 1 140 18 18 LYS H H 8.120 0.02 1 141 18 18 LYS HA H 4.309 0.02 1 142 18 18 LYS HB2 H 1.867 0.02 2 143 18 18 LYS HB3 H 1.803 0.02 2 144 18 18 LYS HG2 H 1.486 0.02 1 145 18 18 LYS HD2 H 1.672 0.02 1 146 18 18 LYS HE2 H 3.013 0.02 1 147 18 18 LYS C C 177.096 0.1 1 148 18 18 LYS CA C 57.117 0.1 1 149 18 18 LYS CB C 33.900 0.1 1 150 18 18 LYS CG C 25.682 0.1 1 151 18 18 LYS CD C 29.566 0.1 1 152 18 18 LYS N N 122.812 0.1 1 153 19 19 ALA H H 8.325 0.02 1 154 19 19 ALA HA H 4.413 0.02 1 155 19 19 ALA HB H 1.566 0.02 1 156 19 19 ALA C C 179.372 0.1 1 157 19 19 ALA CA C 53.520 0.1 1 158 19 19 ALA CB C 19.531 0.1 1 159 19 19 ALA N N 123.622 0.1 1 160 20 20 ILE H H 8.331 0.02 1 161 20 20 ILE HA H 3.187 0.02 1 162 20 20 ILE HB H 1.610 0.02 1 163 20 20 ILE HG12 H 1.342 0.02 2 164 20 20 ILE HG13 H 0.023 0.02 2 165 20 20 ILE HG2 H 0.531 0.02 1 166 20 20 ILE HD1 H 0.586 0.02 1 167 20 20 ILE C C 177.753 0.1 1 168 20 20 ILE CA C 66.247 0.1 1 169 20 20 ILE CB C 37.983 0.1 1 170 20 20 ILE CG1 C 29.243 0.1 1 171 20 20 ILE CG2 C 17.589 0.1 1 172 20 20 ILE CD1 C 14.029 0.1 1 173 20 20 ILE N N 122.213 0.1 1 174 21 21 SER H H 8.237 0.02 1 175 21 21 SER HA H 3.954 0.02 1 176 21 21 SER HB2 H 3.855 0.02 2 177 21 21 SER HB3 H 3.679 0.02 2 178 21 21 SER HG H 6.227 0.02 1 179 21 21 SER C C 176.882 0.1 1 180 21 21 SER CA C 62.547 0.1 1 181 21 21 SER CB C 61.937 0.1 1 182 21 21 SER N N 114.975 0.1 1 183 22 22 GLU H H 7.287 0.02 1 184 22 22 GLU HA H 4.218 0.02 1 185 22 22 GLU HB2 H 2.218 0.02 2 186 22 22 GLU HB3 H 2.139 0.02 2 187 22 22 GLU HG2 H 2.403 0.02 2 188 22 22 GLU HG3 H 2.256 0.02 2 189 22 22 GLU C C 179.947 0.1 1 190 22 22 GLU CA C 59.660 0.1 1 191 22 22 GLU CB C 30.449 0.1 1 192 22 22 GLU CG C 37.335 0.1 1 193 22 22 GLU N N 122.757 0.1 1 194 23 23 THR H H 8.466 0.02 1 195 23 23 THR HA H 3.789 0.02 1 196 23 23 THR HB H 4.376 0.02 1 197 23 23 THR HG2 H 1.162 0.02 1 198 23 23 THR C C 176.326 0.1 1 199 23 23 THR CA C 67.892 0.1 1 200 23 23 THR CB C 67.993 0.1 1 201 23 23 THR CG2 C 23.416 0.1 1 202 23 23 THR N N 119.291 0.1 1 203 24 24 LEU H H 8.584 0.02 1 204 24 24 LEU HA H 3.919 0.02 1 205 24 24 LEU HB2 H 1.886 0.02 2 206 24 24 LEU HB3 H 1.318 0.02 2 207 24 24 LEU HG H 1.784 0.02 1 208 24 24 LEU HD1 H 0.594 0.02 2 209 24 24 LEU HD2 H 0.727 0.02 2 210 24 24 LEU C C 178.539 0.1 1 211 24 24 LEU CA C 58.955 0.1 1 212 24 24 LEU CB C 41.998 0.1 1 213 24 24 LEU CG C 27.624 0.1 1 214 24 24 LEU CD1 C 26.395 0.1 1 215 24 24 LEU CD2 C 22.866 0.1 1 216 24 24 LEU N N 119.050 0.1 1 217 25 25 GLU H H 8.167 0.02 1 218 25 25 GLU HA H 3.849 0.02 1 219 25 25 GLU HB2 H 2.222 0.02 2 220 25 25 GLU HB3 H 2.163 0.02 2 221 25 25 GLU HG2 H 2.305 0.02 2 222 25 25 GLU HG3 H 2.236 0.02 2 223 25 25 GLU C C 178.186 0.1 1 224 25 25 GLU CA C 60.992 0.1 1 225 25 25 GLU CB C 29.700 0.1 1 226 25 25 GLU CG C 36.365 0.1 1 227 25 25 GLU N N 119.549 0.1 1 228 26 26 THR H H 7.998 0.02 1 229 26 26 THR HA H 3.964 0.02 1 230 26 26 THR HB H 4.299 0.02 1 231 26 26 THR HG2 H 1.237 0.02 1 232 26 26 THR C C 177.285 0.1 1 233 26 26 THR CA C 67.722 0.1 1 234 26 26 THR CB C 69.434 0.1 1 235 26 26 THR CG2 C 22.116 0.1 1 236 26 26 THR N N 116.364 0.1 1 237 27 27 VAL H H 8.500 0.02 1 238 27 27 VAL HA H 3.509 0.02 1 239 27 27 VAL HB H 2.182 0.02 1 240 27 27 VAL HG1 H 1.099 0.02 2 241 27 27 VAL HG2 H 0.909 0.02 2 242 27 27 VAL C C 177.003 0.1 1 243 27 27 VAL CA C 67.545 0.1 1 244 27 27 VAL CB C 32.480 0.1 1 245 27 27 VAL CG1 C 24.387 0.1 1 246 27 27 VAL CG2 C 22.445 0.1 1 247 27 27 VAL N N 121.571 0.1 1 248 28 28 TYR H H 8.753 0.02 1 249 28 28 TYR HA H 3.763 0.02 1 250 28 28 TYR HB2 H 3.413 0.02 2 251 28 28 TYR HB3 H 2.934 0.02 2 252 28 28 TYR HD1 H 6.748 0.02 1 253 28 28 TYR HD2 H 6.748 0.02 1 254 28 28 TYR HE1 H 6.697 0.02 1 255 28 28 TYR HE2 H 6.697 0.02 1 256 28 28 TYR C C 177.328 0.1 1 257 28 28 TYR CA C 63.548 0.1 1 258 28 28 TYR CB C 39.300 0.1 1 259 28 28 TYR CD1 C 133.344 0.1 1 260 28 28 TYR CE1 C 118.843 0.1 1 261 28 28 TYR N N 120.213 0.1 1 262 29 29 ARG H H 8.341 0.02 1 263 29 29 ARG HA H 4.231 0.02 1 264 29 29 ARG HB2 H 2.166 0.02 2 265 29 29 ARG HB3 H 2.095 0.02 2 266 29 29 ARG HG2 H 2.135 0.02 2 267 29 29 ARG HG3 H 1.984 0.02 2 268 29 29 ARG HD2 H 3.432 0.02 2 269 29 29 ARG HD3 H 3.326 0.02 2 270 29 29 ARG C C 179.274 0.1 1 271 29 29 ARG CA C 59.812 0.1 1 272 29 29 ARG CB C 30.449 0.1 1 273 29 29 ARG CG C 28.595 0.1 1 274 29 29 ARG CD C 43.809 0.1 1 275 29 29 ARG N N 117.151 0.1 1 276 30 30 ALA H H 8.179 0.02 1 277 30 30 ALA HA H 4.240 0.02 1 278 30 30 ALA HB H 1.496 0.02 1 279 30 30 ALA C C 179.604 0.1 1 280 30 30 ALA CA C 56.006 0.1 1 281 30 30 ALA CB C 19.278 0.1 1 282 30 30 ALA N N 122.727 0.1 1 283 31 31 LEU H H 7.948 0.02 1 284 31 31 LEU HA H 3.903 0.02 1 285 31 31 LEU HB2 H 2.114 0.02 2 286 31 31 LEU HB3 H 1.034 0.02 2 287 31 31 LEU HG H 1.661 0.02 1 288 31 31 LEU HD1 H 0.956 0.02 2 289 31 31 LEU HD2 H 0.700 0.02 2 290 31 31 LEU C C 179.025 0.1 1 291 31 31 LEU CA C 58.740 0.1 1 292 31 31 LEU CB C 42.940 0.1 1 293 31 31 LEU CG C 28.919 0.1 1 294 31 31 LEU CD1 C 26.977 0.1 1 295 31 31 LEU CD2 C 26.329 0.1 1 296 31 31 LEU N N 116.115 0.1 1 297 32 32 GLU H H 8.548 0.02 1 298 32 32 GLU HA H 4.044 0.02 1 299 32 32 GLU HB2 H 2.228 0.02 2 300 32 32 GLU HB3 H 1.897 0.02 2 301 32 32 GLU HG2 H 2.284 0.02 2 302 32 32 GLU HG3 H 2.253 0.02 2 303 32 32 GLU C C 180.986 0.1 1 304 32 32 GLU CA C 60.043 0.1 1 305 32 32 GLU CB C 30.684 0.1 1 306 32 32 GLU CG C 37.012 0.1 1 307 32 32 GLU N N 120.908 0.1 1 308 33 33 GLU H H 8.327 0.02 1 309 33 33 GLU HA H 4.128 0.02 1 310 33 33 GLU HB2 H 2.392 0.02 2 311 33 33 GLU HB3 H 2.221 0.02 2 312 33 33 GLU HG2 H 2.553 0.02 2 313 33 33 GLU HG3 H 2.405 0.02 2 314 33 33 GLU C C 178.439 0.1 1 315 33 33 GLU CA C 59.729 0.1 1 316 33 33 GLU CB C 30.355 0.1 1 317 33 33 GLU CG C 37.012 0.1 1 318 33 33 GLU N N 120.190 0.1 1 319 34 34 LYS H H 7.228 0.02 1 320 34 34 LYS HA H 4.291 0.02 1 321 34 34 LYS HB2 H 2.089 0.02 2 322 34 34 LYS HB3 H 1.852 0.02 2 323 34 34 LYS HG2 H 1.229 0.02 1 324 34 34 LYS HD2 H 1.358 0.02 2 325 34 34 LYS HD3 H 1.186 0.02 2 326 34 34 LYS HE2 H 2.541 0.02 2 327 34 34 LYS HE3 H 2.309 0.02 2 328 34 34 LYS C C 176.579 0.1 1 329 34 34 LYS CA C 54.400 0.1 1 330 34 34 LYS CB C 32.806 0.1 1 331 34 34 LYS CG C 25.035 0.1 1 332 34 34 LYS CD C 27.624 0.1 1 333 34 34 LYS CE C 42.191 0.1 1 334 34 34 LYS N N 115.391 0.1 1 335 35 35 GLY H H 7.712 0.02 1 336 35 35 GLY HA2 H 4.019 0.02 2 337 35 35 GLY HA3 H 3.785 0.02 2 338 35 35 GLY C C 175.188 0.1 1 339 35 35 GLY CA C 46.370 0.1 1 340 35 35 GLY N N 106.626 0.1 1 341 36 36 TYR H H 7.631 0.02 1 342 36 36 TYR HA H 4.458 0.02 1 343 36 36 TYR HB2 H 2.793 0.02 2 344 36 36 TYR HB3 H 2.468 0.02 2 345 36 36 TYR HD1 H 7.145 0.02 1 346 36 36 TYR HD2 H 7.145 0.02 1 347 36 36 TYR HE1 H 6.736 0.02 1 348 36 36 TYR HE2 H 6.736 0.02 1 349 36 36 TYR C C 175.489 0.1 1 350 36 36 TYR CA C 58.097 0.1 1 351 36 36 TYR CB C 40.572 0.1 1 352 36 36 TYR CD1 C 133.603 0.1 1 353 36 36 TYR CE1 C 118.843 0.1 1 354 36 36 TYR N N 117.982 0.1 1 355 37 37 ASN H H 8.948 0.02 1 356 37 37 ASN HA H 5.092 0.02 1 357 37 37 ASN HB2 H 3.202 0.02 2 358 37 37 ASN HB3 H 2.883 0.02 2 359 37 37 ASN HD21 H 7.702 0.02 2 360 37 37 ASN HD22 H 6.985 0.02 2 361 37 37 ASN C C 175.347 0.1 1 362 37 37 ASN CA C 50.931 0.1 1 363 37 37 ASN CB C 38.630 0.1 1 364 37 37 ASN N N 120.671 0.1 1 365 37 37 ASN ND2 N 114.164 0.1 1 366 38 38 PRO HA H 3.907 0.02 1 367 38 38 PRO HB2 H 1.947 0.02 2 368 38 38 PRO HB3 H 1.528 0.02 2 369 38 38 PRO HG2 H 1.266 0.02 2 370 38 38 PRO HG3 H 1.217 0.02 2 371 38 38 PRO HD2 H 4.430 0.02 2 372 38 38 PRO HD3 H 3.682 0.02 2 373 38 38 PRO C C 179.369 0.1 1 374 38 38 PRO CA C 65.497 0.1 1 375 38 38 PRO CB C 34.422 0.1 1 376 38 38 PRO CG C 28.595 0.1 1 377 38 38 PRO CD C 51.902 0.1 1 378 39 39 ILE H H 7.601 0.02 1 379 39 39 ILE HA H 3.663 0.02 1 380 39 39 ILE HB H 2.319 0.02 1 381 39 39 ILE HG12 H 1.748 0.02 2 382 39 39 ILE HG13 H 1.667 0.02 2 383 39 39 ILE HG2 H 1.009 0.02 1 384 39 39 ILE HD1 H 0.969 0.02 1 385 39 39 ILE C C 177.572 0.1 1 386 39 39 ILE CA C 63.931 0.1 1 387 39 39 ILE CB C 36.000 0.1 1 388 39 39 ILE CG1 C 28.919 0.1 1 389 39 39 ILE CG2 C 18.560 0.1 1 390 39 39 ILE CD1 C 11.439 0.1 1 391 39 39 ILE N N 113.904 0.1 1 392 40 40 ASN H H 7.494 0.02 1 393 40 40 ASN HA H 4.353 0.02 1 394 40 40 ASN HB2 H 2.934 0.02 2 395 40 40 ASN HB3 H 2.845 0.02 2 396 40 40 ASN HD21 H 7.645 0.02 2 397 40 40 ASN HD22 H 6.953 0.02 2 398 40 40 ASN C C 179.017 0.1 1 399 40 40 ASN CA C 56.757 0.1 1 400 40 40 ASN CB C 38.630 0.1 1 401 40 40 ASN N N 117.383 0.1 1 402 40 40 ASN ND2 N 111.331 0.1 1 403 41 41 GLN H H 7.551 0.02 1 404 41 41 GLN HA H 4.268 0.02 1 405 41 41 GLN HB2 H 2.566 0.02 2 406 41 41 GLN HB3 H 2.039 0.02 2 407 41 41 GLN HG2 H 2.758 0.02 2 408 41 41 GLN HG3 H 2.315 0.02 2 409 41 41 GLN HE21 H 8.435 0.02 2 410 41 41 GLN HE22 H 7.436 0.02 2 411 41 41 GLN C C 177.626 0.1 1 412 41 41 GLN CA C 58.664 0.1 1 413 41 41 GLN CB C 29.082 0.1 1 414 41 41 GLN CG C 35.393 0.1 1 415 41 41 GLN N N 116.237 0.1 1 416 41 41 GLN NE2 N 112.355 0.1 1 417 42 42 ILE H H 8.146 0.02 1 418 42 42 ILE HA H 3.454 0.02 1 419 42 42 ILE HB H 1.836 0.02 1 420 42 42 ILE HG12 H 1.895 0.02 2 421 42 42 ILE HG13 H 0.589 0.02 2 422 42 42 ILE HG2 H 0.836 0.02 1 423 42 42 ILE HD1 H 0.833 0.02 1 424 42 42 ILE C C 177.807 0.1 1 425 42 42 ILE CA C 67.217 0.1 1 426 42 42 ILE CB C 38.792 0.1 1 427 42 42 ILE CG1 C 30.637 0.1 1 428 42 42 ILE CG2 C 17.266 0.1 1 429 42 42 ILE CD1 C 13.469 0.1 1 430 42 42 ILE N N 119.408 0.1 1 431 43 43 VAL H H 8.636 0.02 1 432 43 43 VAL HA H 3.296 0.02 1 433 43 43 VAL HB H 2.176 0.02 1 434 43 43 VAL HG1 H 0.908 0.02 2 435 43 43 VAL HG2 H 0.900 0.02 2 436 43 43 VAL C C 177.301 0.1 1 437 43 43 VAL CA C 68.211 0.1 1 438 43 43 VAL CB C 31.800 0.1 1 439 43 43 VAL CG1 C 24.711 0.1 1 440 43 43 VAL CG2 C 22.121 0.1 1 441 43 43 VAL N N 119.749 0.1 1 442 44 44 GLY H H 7.765 0.02 1 443 44 44 GLY HA2 H 3.331 0.02 2 444 44 44 GLY HA3 H 2.837 0.02 2 445 44 44 GLY C C 177.705 0.1 1 446 44 44 GLY CA C 46.924 0.1 1 447 44 44 GLY N N 105.716 0.1 1 448 45 45 TYR H H 7.931 0.02 1 449 45 45 TYR HA H 3.906 0.02 1 450 45 45 TYR HB2 H 3.033 0.02 1 451 45 45 TYR HD1 H 6.898 0.02 1 452 45 45 TYR HD2 H 6.898 0.02 1 453 45 45 TYR HE1 H 6.445 0.02 1 454 45 45 TYR HE2 H 6.445 0.02 1 455 45 45 TYR C C 177.259 0.1 1 456 45 45 TYR CA C 62.155 0.1 1 457 45 45 TYR CB C 39.262 0.1 1 458 45 45 TYR CD1 C 133.344 0.1 1 459 45 45 TYR CE1 C 117.289 0.1 1 460 45 45 TYR N N 123.504 0.1 1 461 46 46 LEU H H 8.582 0.02 1 462 46 46 LEU HA H 3.383 0.02 1 463 46 46 LEU HB2 H 1.896 0.02 2 464 46 46 LEU HB3 H 1.250 0.02 2 465 46 46 LEU HG H 2.000 0.02 1 466 46 46 LEU HD1 H 0.707 0.02 2 467 46 46 LEU HD2 H 0.815 0.02 2 468 46 46 LEU C C 178.891 0.1 1 469 46 46 LEU CA C 58.993 0.1 1 470 46 46 LEU CB C 41.867 0.1 1 471 46 46 LEU CG C 27.300 0.1 1 472 46 46 LEU CD1 C 26.653 0.1 1 473 46 46 LEU CD2 C 22.769 0.1 1 474 46 46 LEU N N 120.870 0.1 1 475 47 47 LEU H H 8.194 0.02 1 476 47 47 LEU HA H 3.916 0.02 1 477 47 47 LEU HB2 H 1.718 0.02 2 478 47 47 LEU HB3 H 1.345 0.02 2 479 47 47 LEU HG H 1.617 0.02 1 480 47 47 LEU HD1 H 0.666 0.02 2 481 47 47 LEU HD2 H 0.662 0.02 2 482 47 47 LEU C C 178.042 0.1 1 483 47 47 LEU CA C 57.385 0.1 1 484 47 47 LEU CB C 43.129 0.1 1 485 47 47 LEU CG C 26.977 0.1 1 486 47 47 LEU CD1 C 26.329 0.1 1 487 47 47 LEU CD2 C 23.740 0.1 1 488 47 47 LEU N N 115.227 0.1 1 489 48 48 SER H H 7.453 0.02 1 490 48 48 SER HA H 4.547 0.02 1 491 48 48 SER HB2 H 3.984 0.02 1 492 48 48 SER C C 176.570 0.1 1 493 48 48 SER CA C 60.043 0.1 1 494 48 48 SER CB C 66.839 0.1 1 495 48 48 SER N N 111.236 0.1 1 496 49 49 GLY H H 8.869 0.02 1 497 49 49 GLY HA2 H 3.970 0.02 2 498 49 49 GLY HA3 H 2.944 0.02 2 499 49 49 GLY C C 173.089 0.1 1 500 49 49 GLY CA C 46.018 0.1 1 501 49 49 GLY N N 114.119 0.1 1 502 50 50 ASP H H 8.323 0.02 1 503 50 50 ASP HA H 5.059 0.02 1 504 50 50 ASP HB2 H 3.363 0.02 2 505 50 50 ASP HB3 H 2.589 0.02 2 506 50 50 ASP C C 176.996 0.1 1 507 50 50 ASP CA C 51.578 0.1 1 508 50 50 ASP CB C 42.191 0.1 1 509 50 50 ASP N N 121.699 0.1 1 510 51 51 PRO HA H 4.336 0.02 1 511 51 51 PRO HB2 H 2.116 0.02 2 512 51 51 PRO HB3 H 1.911 0.02 2 513 51 51 PRO HG2 H 2.110 0.02 2 514 51 51 PRO HG3 H 2.031 0.02 2 515 51 51 PRO HD2 H 4.589 0.02 2 516 51 51 PRO HD3 H 4.088 0.02 2 517 51 51 PRO C C 176.696 0.1 1 518 51 51 PRO CA C 64.560 0.1 1 519 51 51 PRO CB C 32.853 0.1 1 520 51 51 PRO CG C 27.624 0.1 1 521 51 51 PRO CD C 51.902 0.1 1 522 52 52 ALA H H 8.455 0.02 1 523 52 52 ALA HA H 3.963 0.02 1 524 52 52 ALA HB H 1.253 0.02 1 525 52 52 ALA C C 179.252 0.1 1 526 52 52 ALA CA C 54.591 0.1 1 527 52 52 ALA CB C 18.712 0.1 1 528 52 52 ALA N N 120.096 0.1 1 529 53 53 TYR H H 7.417 0.02 1 530 53 53 TYR HA H 3.970 0.02 1 531 53 53 TYR HB2 H 3.497 0.02 2 532 53 53 TYR HB3 H 2.713 0.02 2 533 53 53 TYR HD1 H 7.475 0.02 1 534 53 53 TYR HD2 H 7.475 0.02 1 535 53 53 TYR HE1 H 6.903 0.02 1 536 53 53 TYR HE2 H 6.903 0.02 1 537 53 53 TYR C C 175.378 0.1 1 538 53 53 TYR CA C 62.011 0.1 1 539 53 53 TYR CB C 40.928 0.1 1 540 53 53 TYR CD1 C 133.344 0.1 1 541 53 53 TYR CE1 C 119.102 0.1 1 542 53 53 TYR N N 114.019 0.1 1 543 54 54 ILE H H 8.083 0.02 1 544 54 54 ILE HA H 4.543 0.02 1 545 54 54 ILE HB H 1.903 0.02 1 546 54 54 ILE HG12 H 1.280 0.02 2 547 54 54 ILE HG13 H 0.832 0.02 2 548 54 54 ILE HG2 H 0.779 0.02 1 549 54 54 ILE HD1 H 0.435 0.02 1 550 54 54 ILE C C 173.743 0.1 1 551 54 54 ILE CA C 54.815 0.1 1 552 54 54 ILE CB C 38.306 0.1 1 553 54 54 ILE CG1 C 26.329 0.1 1 554 54 54 ILE CG2 C 16.618 0.1 1 555 54 54 ILE CD1 C 9.173 0.1 1 556 54 54 ILE N N 119.458 0.1 1 557 55 55 PRO HA H 4.510 0.02 1 558 55 55 PRO HB2 H 1.929 0.02 1 559 55 55 PRO HG2 H 1.667 0.02 2 560 55 55 PRO HG3 H 1.620 0.02 2 561 55 55 PRO HD2 H 3.501 0.02 2 562 55 55 PRO HD3 H 3.306 0.02 2 563 55 55 PRO C C 175.284 0.1 1 564 55 55 PRO CA C 63.314 0.1 1 565 55 55 PRO CB C 33.203 0.1 1 566 55 55 PRO CG C 26.977 0.1 1 567 55 55 PRO CD C 51.254 0.1 1 568 56 56 ARG H H 8.479 0.02 1 569 56 56 ARG HA H 4.218 0.02 1 570 56 56 ARG HB2 H 1.949 0.02 2 571 56 56 ARG HB3 H 1.750 0.02 2 572 56 56 ARG HG2 H 1.657 0.02 2 573 56 56 ARG HG3 H 1.572 0.02 2 574 56 56 ARG HD2 H 3.251 0.02 1 575 56 56 ARG C C 176.985 0.1 1 576 56 56 ARG CA C 57.565 0.1 1 577 56 56 ARG CB C 30.537 0.1 1 578 56 56 ARG CG C 28.919 0.1 1 579 56 56 ARG CD C 44.133 0.1 1 580 56 56 ARG N N 117.843 0.1 1 581 57 57 TYR H H 7.142 0.02 1 582 57 57 TYR HA H 4.423 0.02 1 583 57 57 TYR HB2 H 3.276 0.02 2 584 57 57 TYR HB3 H 2.562 0.02 2 585 57 57 TYR HD1 H 7.139 0.02 1 586 57 57 TYR HD2 H 7.139 0.02 1 587 57 57 TYR HE1 H 6.965 0.02 1 588 57 57 TYR HE2 H 6.965 0.02 1 589 57 57 TYR C C 175.047 0.1 1 590 57 57 TYR CA C 58.944 0.1 1 591 57 57 TYR CB C 40.206 0.1 1 592 57 57 TYR CD1 C 133.862 0.1 1 593 57 57 TYR CE1 C 119.361 0.1 1 594 57 57 TYR N N 120.829 0.1 1 595 58 58 GLN H H 8.582 0.02 1 596 58 58 GLN HA H 3.546 0.02 1 597 58 58 GLN HB2 H 2.086 0.02 2 598 58 58 GLN HB3 H 1.639 0.02 2 599 58 58 GLN HG2 H 1.530 0.02 1 600 58 58 GLN HE21 H 6.720 0.02 2 601 58 58 GLN HE22 H 6.575 0.02 2 602 58 58 GLN C C 174.755 0.1 1 603 58 58 GLN CA C 57.681 0.1 1 604 58 58 GLN CB C 26.329 0.1 1 605 58 58 GLN CG C 34.098 0.1 1 606 58 58 GLN N N 122.570 0.1 1 607 58 58 GLN NE2 N 110.392 0.1 1 608 59 59 ASP H H 8.333 0.02 1 609 59 59 ASP HA H 4.497 0.02 1 610 59 59 ASP HB2 H 3.053 0.02 2 611 59 59 ASP HB3 H 2.539 0.02 2 612 59 59 ASP C C 177.808 0.1 1 613 59 59 ASP CA C 55.585 0.1 1 614 59 59 ASP CB C 41.809 0.1 1 615 59 59 ASP N N 113.443 0.1 1 616 60 60 ALA H H 7.690 0.02 1 617 60 60 ALA HA H 3.719 0.02 1 618 60 60 ALA HB H 1.412 0.02 1 619 60 60 ALA C C 178.223 0.1 1 620 60 60 ALA CA C 57.163 0.1 1 621 60 60 ALA CB C 18.005 0.1 1 622 60 60 ALA N N 122.016 0.1 1 623 61 61 ARG H H 7.345 0.02 1 624 61 61 ARG HA H 3.470 0.02 1 625 61 61 ARG HB2 H 1.755 0.02 1 626 61 61 ARG HG2 H 0.833 0.02 1 627 61 61 ARG C C 177.184 0.1 1 628 61 61 ARG CA C 59.995 0.1 1 629 61 61 ARG CB C 30.537 0.1 1 630 61 61 ARG N N 116.857 0.1 1 631 62 62 ASN H H 7.533 0.02 1 632 62 62 ASN HA H 4.372 0.02 1 633 62 62 ASN HB2 H 2.748 0.02 2 634 62 62 ASN HB3 H 2.629 0.02 2 635 62 62 ASN HD21 H 8.012 0.02 2 636 62 62 ASN HD22 H 6.837 0.02 2 637 62 62 ASN C C 178.536 0.1 1 638 62 62 ASN CA C 55.924 0.1 1 639 62 62 ASN CB C 38.415 0.1 1 640 62 62 ASN N N 116.341 0.1 1 641 62 62 ASN ND2 N 114.405 0.1 1 642 63 63 LEU H H 8.490 0.02 1 643 63 63 LEU HA H 3.946 0.02 1 644 63 63 LEU HB2 H 1.811 0.02 2 645 63 63 LEU HB3 H 1.449 0.02 2 646 63 63 LEU HG H 1.826 0.02 1 647 63 63 LEU HD1 H 0.916 0.02 2 648 63 63 LEU HD2 H 0.907 0.02 2 649 63 63 LEU C C 180.408 0.1 1 650 63 63 LEU CA C 58.619 0.1 1 651 63 63 LEU CB C 42.658 0.1 1 652 63 63 LEU CG C 27.300 0.1 1 653 63 63 LEU CD1 C 25.682 0.1 1 654 63 63 LEU CD2 C 24.063 0.1 1 655 63 63 LEU N N 120.683 0.1 1 656 64 64 ILE H H 7.965 0.02 1 657 64 64 ILE HA H 3.994 0.02 1 658 64 64 ILE HB H 1.607 0.02 1 659 64 64 ILE HG12 H 1.346 0.02 2 660 64 64 ILE HG13 H 1.230 0.02 2 661 64 64 ILE HG2 H 0.612 0.02 1 662 64 64 ILE HD1 H 0.655 0.02 1 663 64 64 ILE C C 176.642 0.1 1 664 64 64 ILE CA C 63.879 0.1 1 665 64 64 ILE CB C 38.600 0.1 1 666 64 64 ILE CG1 C 31.185 0.1 1 667 64 64 ILE CG2 C 16.942 0.1 1 668 64 64 ILE CD1 C 14.352 0.1 1 669 64 64 ILE N N 117.268 0.1 1 670 65 65 ARG H H 7.104 0.02 1 671 65 65 ARG HA H 4.383 0.02 1 672 65 65 ARG HB2 H 2.113 0.02 2 673 65 65 ARG HB3 H 1.867 0.02 2 674 65 65 ARG HG2 H 1.944 0.02 2 675 65 65 ARG HG3 H 1.785 0.02 2 676 65 65 ARG HD2 H 3.251 0.02 2 677 65 65 ARG HD3 H 3.167 0.02 2 678 65 65 ARG C C 176.778 0.1 1 679 65 65 ARG CA C 57.240 0.1 1 680 65 65 ARG CB C 30.590 0.1 1 681 65 65 ARG CG C 27.948 0.1 1 682 65 65 ARG CD C 44.133 0.1 1 683 65 65 ARG N N 118.765 0.1 1 684 66 66 ARG H H 7.371 0.02 1 685 66 66 ARG HA H 4.059 0.02 1 686 66 66 ARG HB2 H 1.637 0.02 2 687 66 66 ARG HB3 H 1.576 0.02 2 688 66 66 ARG HG2 H 1.642 0.02 2 689 66 66 ARG HG3 H 1.590 0.02 2 690 66 66 ARG HD2 H 3.065 0.02 1 691 66 66 ARG C C 175.369 0.1 1 692 66 66 ARG CA C 58.014 0.1 1 693 66 66 ARG CB C 30.213 0.1 1 694 66 66 ARG CG C 26.977 0.1 1 695 66 66 ARG CD C 44.133 0.1 1 696 66 66 ARG N N 118.441 0.1 1 697 67 67 HIS H H 7.103 0.02 1 698 67 67 HIS HA H 4.853 0.02 1 699 67 67 HIS HB2 H 3.118 0.02 2 700 67 67 HIS HB3 H 2.733 0.02 2 701 67 67 HIS HD2 H 6.797 0.02 1 702 67 67 HIS HE1 H 7.612 0.02 1 703 67 67 HIS C C 175.441 0.1 1 704 67 67 HIS CA C 53.701 0.1 1 705 67 67 HIS CB C 32.193 0.1 1 706 67 67 HIS CD2 C 125.835 0.1 1 707 67 67 HIS CE1 C 139.300 0.1 1 708 67 67 HIS N N 115.596 0.1 1 709 68 68 GLU H H 9.108 0.02 1 710 68 68 GLU HA H 4.557 0.02 1 711 68 68 GLU HB2 H 2.443 0.02 2 712 68 68 GLU HB3 H 1.944 0.02 2 713 68 68 GLU HG2 H 2.571 0.02 2 714 68 68 GLU HG3 H 2.405 0.02 2 715 68 68 GLU C C 179.176 0.1 1 716 68 68 GLU CB C 30.861 0.1 1 717 68 68 GLU CG C 36.688 0.1 1 718 68 68 GLU N N 122.112 0.1 1 719 69 69 ARG H H 7.161 0.02 1 720 69 69 ARG HA H 3.834 0.02 1 721 69 69 ARG HB2 H 1.896 0.02 2 722 69 69 ARG HB3 H 1.753 0.02 2 723 69 69 ARG HG2 H 1.756 0.02 2 724 69 69 ARG HG3 H 1.427 0.02 2 725 69 69 ARG HD2 H 3.129 0.02 2 726 69 69 ARG HD3 H 2.766 0.02 2 727 69 69 ARG C C 178.521 0.1 1 728 69 69 ARG CA C 61.629 0.1 1 729 69 69 ARG CB C 31.062 0.1 1 730 69 69 ARG CG C 29.243 0.1 1 731 69 69 ARG CD C 44.387 0.1 1 732 70 70 ASP H H 9.096 0.02 1 733 70 70 ASP HA H 3.953 0.02 1 734 70 70 ASP HB2 H 2.554 0.02 1 735 70 70 ASP C C 177.885 0.1 1 736 70 70 ASP CA C 57.445 0.1 1 737 70 70 ASP CB C 39.358 0.1 1 738 70 70 ASP N N 115.766 0.1 1 739 71 71 GLU H H 7.154 0.02 1 740 71 71 GLU HA H 4.126 0.02 1 741 71 71 GLU HB2 H 2.411 0.02 2 742 71 71 GLU HB3 H 2.221 0.02 2 743 71 71 GLU HG2 H 2.426 0.02 2 744 71 71 GLU HG3 H 2.340 0.02 2 745 71 71 GLU C C 180.288 0.1 1 746 71 71 GLU CA C 59.345 0.1 1 747 71 71 GLU CB C 30.449 0.1 1 748 71 71 GLU CG C 37.012 0.1 1 749 71 71 GLU N N 121.210 0.1 1 750 72 72 ILE H H 7.730 0.02 1 751 72 72 ILE HA H 3.499 0.02 1 752 72 72 ILE HB H 1.891 0.02 1 753 72 72 ILE HG12 H 1.874 0.02 2 754 72 72 ILE HG13 H 0.659 0.02 2 755 72 72 ILE HG2 H 0.755 0.02 1 756 72 72 ILE HD1 H 0.964 0.02 1 757 72 72 ILE C C 177.663 0.1 1 758 72 72 ILE CA C 66.504 0.1 1 759 72 72 ILE CB C 38.250 0.1 1 760 72 72 ILE CG1 C 28.919 0.1 1 761 72 72 ILE CG2 C 18.237 0.1 1 762 72 72 ILE CD1 C 13.705 0.1 1 763 72 72 ILE N N 119.643 0.1 1 764 73 73 MET H H 8.436 0.02 1 765 73 73 MET HA H 4.090 0.02 1 766 73 73 MET HB2 H 2.054 0.02 1 767 73 73 MET HG2 H 2.500 0.02 2 768 73 73 MET HG3 H 2.390 0.02 2 769 73 73 MET HE H 1.884 0.02 1 770 73 73 MET C C 179.600 0.1 1 771 73 73 MET CA C 58.537 0.1 1 772 73 73 MET CB C 33.513 0.1 1 773 73 73 MET CG C 33.451 0.1 1 774 73 73 MET CE C 19.531 0.1 1 775 73 73 MET N N 117.584 0.1 1 776 74 74 GLU H H 8.795 0.02 1 777 74 74 GLU HA H 3.662 0.02 1 778 74 74 GLU HB2 H 2.269 0.02 2 779 74 74 GLU HB3 H 2.145 0.02 2 780 74 74 GLU HG2 H 2.318 0.02 2 781 74 74 GLU HG3 H 2.145 0.02 2 782 74 74 GLU C C 177.293 0.1 1 783 74 74 GLU CA C 61.242 0.1 1 784 74 74 GLU CB C 29.890 0.1 1 785 74 74 GLU CG C 37.012 0.1 1 786 74 74 GLU N N 123.489 0.1 1 787 75 75 GLU H H 7.550 0.02 1 788 75 75 GLU HA H 4.415 0.02 1 789 75 75 GLU HB2 H 2.171 0.02 2 790 75 75 GLU HB3 H 1.951 0.02 2 791 75 75 GLU HG2 H 2.245 0.02 2 792 75 75 GLU HG3 H 2.133 0.02 2 793 75 75 GLU C C 178.837 0.1 1 794 75 75 GLU CA C 59.599 0.1 1 795 75 75 GLU CB C 29.243 0.1 1 796 75 75 GLU CG C 34.098 0.1 1 797 75 75 GLU N N 120.934 0.1 1 798 76 76 LEU H H 8.169 0.02 1 799 76 76 LEU HA H 3.915 0.02 1 800 76 76 LEU HB2 H 1.724 0.02 2 801 76 76 LEU HB3 H 1.270 0.02 2 802 76 76 LEU HG H 1.568 0.02 1 803 76 76 LEU HD1 H 0.354 0.02 2 804 76 76 LEU HD2 H 0.256 0.02 2 805 76 76 LEU C C 180.643 0.1 1 806 76 76 LEU CA C 59.222 0.1 1 807 76 76 LEU CB C 43.412 0.1 1 808 76 76 LEU CG C 28.272 0.1 1 809 76 76 LEU CD1 C 24.711 0.1 1 810 76 76 LEU CD2 C 24.063 0.1 1 811 76 76 LEU N N 117.710 0.1 1 812 77 77 THR H H 8.182 0.02 1 813 77 77 THR HA H 3.805 0.02 1 814 77 77 THR HB H 4.046 0.02 1 815 77 77 THR HG2 H 1.126 0.02 1 816 77 77 THR C C 176.427 0.1 1 817 77 77 THR CA C 68.434 0.1 1 818 77 77 THR CB C 68.734 0.1 1 819 77 77 THR CG2 C 22.121 0.1 1 820 77 77 THR N N 116.735 0.1 1 821 78 78 LYS H H 8.898 0.02 1 822 78 78 LYS HA H 3.842 0.02 1 823 78 78 LYS HB2 H 2.010 0.02 1 824 78 78 LYS HG2 H 1.824 0.02 2 825 78 78 LYS HG3 H 1.428 0.02 2 826 78 78 LYS HD2 H 1.863 0.02 2 827 78 78 LYS HD3 H 1.800 0.02 2 828 78 78 LYS HE2 H 3.000 0.02 1 829 78 78 LYS C C 178.204 0.1 1 830 78 78 LYS CA C 61.826 0.1 1 831 78 78 LYS CB C 33.183 0.1 1 832 78 78 LYS CG C 27.300 0.1 1 833 78 78 LYS CD C 30.214 0.1 1 834 78 78 LYS CE C 42.514 0.1 1 835 78 78 LYS N N 121.955 0.1 1 836 79 79 TYR H H 8.427 0.02 1 837 79 79 TYR HA H 4.176 0.02 1 838 79 79 TYR HB2 H 3.689 0.02 2 839 79 79 TYR HB3 H 3.379 0.02 2 840 79 79 TYR HD1 H 7.580 0.02 1 841 79 79 TYR HD2 H 7.580 0.02 1 842 79 79 TYR HE1 H 6.705 0.02 1 843 79 79 TYR HE2 H 6.705 0.02 1 844 79 79 TYR C C 178.512 0.1 1 845 79 79 TYR CA C 63.212 0.1 1 846 79 79 TYR CB C 39.925 0.1 1 847 79 79 TYR CD1 C 134.380 0.1 1 848 79 79 TYR CE1 C 118.843 0.1 1 849 79 79 TYR N N 118.386 0.1 1 850 80 80 TYR H H 7.991 0.02 1 851 80 80 TYR HA H 3.987 0.02 1 852 80 80 TYR HB2 H 3.894 0.02 2 853 80 80 TYR HB3 H 2.971 0.02 2 854 80 80 TYR HD1 H 6.699 0.02 1 855 80 80 TYR HD2 H 6.699 0.02 1 856 80 80 TYR HE1 H 6.188 0.02 1 857 80 80 TYR HE2 H 6.188 0.02 1 858 80 80 TYR C C 180.500 0.1 1 859 80 80 TYR CA C 63.279 0.1 1 860 80 80 TYR CB C 39.925 0.1 1 861 80 80 TYR CD1 C 133.085 0.1 1 862 80 80 TYR CE1 C 117.807 0.1 1 863 80 80 TYR N N 119.361 0.1 1 864 81 81 LEU H H 8.548 0.02 1 865 81 81 LEU HA H 3.904 0.02 1 866 81 81 LEU HB2 H 1.833 0.02 2 867 81 81 LEU HB3 H 1.085 0.02 2 868 81 81 LEU HG H 1.996 0.02 1 869 81 81 LEU HD1 H 0.856 0.02 2 870 81 81 LEU HD2 H 0.781 0.02 2 871 81 81 LEU C C 179.008 0.1 1 872 81 81 LEU CA C 59.090 0.1 1 873 81 81 LEU CB C 41.543 0.1 1 874 81 81 LEU CG C 27.948 0.1 1 875 81 81 LEU CD1 C 27.624 0.1 1 876 81 81 LEU CD2 C 22.769 0.1 1 877 81 81 LEU N N 120.908 0.1 1 878 82 82 ALA H H 8.690 0.02 1 879 82 82 ALA HA H 4.717 0.02 1 880 82 82 ALA HB H 1.428 0.02 1 881 82 82 ALA C C 181.031 0.1 1 882 82 82 ALA CA C 54.813 0.1 1 883 82 82 ALA CB C 18.712 0.1 1 884 82 82 ALA N N 122.333 0.1 1 885 83 83 ASN H H 7.279 0.02 1 886 83 83 ASN HA H 4.512 0.02 1 887 83 83 ASN HB2 H 2.838 0.02 2 888 83 83 ASN HB3 H 2.323 0.02 2 889 83 83 ASN HD21 H 6.949 0.02 2 890 83 83 ASN HD22 H 6.173 0.02 2 891 83 83 ASN C C 174.809 0.1 1 892 83 83 ASN CA C 55.272 0.1 1 893 83 83 ASN CB C 40.275 0.1 1 894 83 83 ASN N N 113.565 0.1 1 895 83 83 ASN ND2 N 114.119 0.1 1 896 84 84 HIS H H 7.532 0.02 1 897 84 84 HIS HA H 4.465 0.02 1 898 84 84 HIS HB2 H 3.599 0.02 2 899 84 84 HIS HB3 H 2.470 0.02 2 900 84 84 HIS HD2 H 7.030 0.02 1 901 84 84 HIS HE1 H 7.632 0.02 1 902 84 84 HIS C C 174.646 0.1 1 903 84 84 HIS CA C 57.792 0.1 1 904 84 84 HIS CB C 28.186 0.1 1 905 84 84 HIS CD2 C 121.174 0.1 1 906 84 84 HIS CE1 C 139.041 0.1 1 907 84 84 HIS N N 116.863 0.1 1 908 85 85 GLY H H 7.586 0.02 1 909 85 85 GLY HA2 H 4.118 0.02 2 910 85 85 GLY HA3 H 3.631 0.02 2 911 85 85 GLY C C 174.284 0.1 1 912 85 85 GLY CA C 46.615 0.1 1 913 85 85 GLY N N 105.790 0.1 1 914 86 86 ILE H H 7.458 0.02 1 915 86 86 ILE HA H 3.969 0.02 1 916 86 86 ILE HB H 1.325 0.02 1 917 86 86 ILE HG12 H 1.055 0.02 2 918 86 86 ILE HG13 H 1.025 0.02 2 919 86 86 ILE HG2 H 0.138 0.02 1 920 86 86 ILE HD1 H 0.594 0.02 1 921 86 86 ILE C C 175.218 0.1 1 922 86 86 ILE CA C 60.353 0.1 1 923 86 86 ILE CB C 37.640 0.1 1 924 86 86 ILE CG1 C 28.272 0.1 1 925 86 86 ILE CG2 C 17.913 0.1 1 926 86 86 ILE CD1 C 12.734 0.1 1 927 86 86 ILE N N 121.652 0.1 1 928 87 87 ASP H H 8.253 0.02 1 929 87 87 ASP HA H 4.604 0.02 1 930 87 87 ASP HB2 H 2.706 0.02 2 931 87 87 ASP HB3 H 2.553 0.02 2 932 87 87 ASP C C 175.338 0.1 1 933 87 87 ASP CA C 54.301 0.1 1 934 87 87 ASP CB C 40.620 0.1 1 935 87 87 ASP N N 127.023 0.1 1 936 88 88 ILE H H 7.831 0.02 1 937 88 88 ILE HA H 4.254 0.02 1 938 88 88 ILE HB H 1.904 0.02 1 939 88 88 ILE HG12 H 1.483 0.02 2 940 88 88 ILE HG13 H 1.220 0.02 2 941 88 88 ILE HG2 H 0.945 0.02 1 942 88 88 ILE HD1 H 0.870 0.02 1 943 88 88 ILE C C 175.364 0.1 1 944 88 88 ILE CA C 60.912 0.1 1 945 88 88 ILE CB C 39.197 0.1 1 946 88 88 ILE CG1 C 27.503 0.1 1 947 88 88 ILE CG2 C 18.171 0.1 1 948 88 88 ILE CD1 C 14.029 0.1 1 949 88 88 ILE N N 125.104 0.1 1 950 89 89 LYS H H 7.908 0.02 1 951 89 89 LYS HA H 4.230 0.02 1 952 89 89 LYS HB2 H 1.865 0.02 2 953 89 89 LYS HB3 H 1.779 0.02 2 954 89 89 LYS HG2 H 1.454 0.02 1 955 89 89 LYS HD2 H 1.709 0.02 1 956 89 89 LYS HE2 H 3.045 0.02 1 957 89 89 LYS CA C 58.376 0.1 1 958 89 89 LYS CB C 34.098 0.1 1 959 89 89 LYS CG C 25.035 0.1 1 960 89 89 LYS CD C 29.566 0.1 1 961 89 89 LYS N N 131.647 0.1 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D F1-13C-filtered, F3-13C-edited NOESY aromatic' 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, chain 2' _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 3 PHE HA H 4.728 0.02 1 2 3 3 PHE HB2 H 3.195 0.02 2 3 3 3 PHE HB3 H 3.045 0.02 2 4 3 3 PHE CA C 58.376 0.1 1 5 3 3 PHE CB C 40.225 0.1 1 6 4 4 THR HA H 4.359 0.02 1 7 4 4 THR C C 174.241 0.1 1 8 4 4 THR CA C 62.218 0.1 1 9 4 4 THR CB C 68.084 0.1 1 10 4 4 THR CG2 C 21.766 0.1 1 11 5 5 ASP H H 8.166 0.02 1 12 5 5 ASP HA H 4.624 0.02 1 13 5 5 ASP HB2 H 2.774 0.02 2 14 5 5 ASP HB3 H 2.671 0.02 2 15 5 5 ASP C C 176.573 0.1 1 16 5 5 ASP CA C 54.959 0.1 1 17 5 5 ASP CB C 41.903 0.1 1 18 5 5 ASP N N 122.703 0.1 1 19 6 6 GLU H H 8.330 0.02 1 20 6 6 GLU HA H 4.316 0.02 1 21 6 6 GLU HB2 H 2.109 0.02 2 22 6 6 GLU HB3 H 1.974 0.02 2 23 6 6 GLU HG2 H 2.273 0.02 1 24 6 6 GLU C C 177.039 0.1 1 25 6 6 GLU CA C 57.445 0.1 1 26 6 6 GLU CB C 30.779 0.1 1 27 6 6 GLU CG C 37.022 0.1 1 28 6 6 GLU N N 121.507 0.1 1 29 7 7 THR H H 8.142 0.02 1 30 7 7 THR HA H 4.289 0.02 1 31 7 7 THR HB H 4.170 0.02 1 32 7 7 THR HG2 H 1.168 0.02 1 33 7 7 THR C C 174.893 0.1 1 34 7 7 THR CA C 63.131 0.1 1 35 7 7 THR CB C 70.469 0.1 1 36 7 7 THR CG2 C 22.277 0.1 1 37 7 7 THR N N 115.417 0.1 1 38 8 8 VAL H H 7.896 0.02 1 39 8 8 VAL HA H 4.066 0.02 1 40 8 8 VAL HB H 1.952 0.02 1 41 8 8 VAL HG1 H 0.831 0.02 2 42 8 8 VAL HG2 H 0.775 0.02 2 43 8 8 VAL C C 175.724 0.1 1 44 8 8 VAL CA C 62.707 0.1 1 45 8 8 VAL CB C 33.136 0.1 1 46 8 8 VAL CG1 C 21.344 0.1 1 47 8 8 VAL CG2 C 21.717 0.1 1 48 8 8 VAL N N 122.882 0.1 1 49 9 9 ARG H H 8.012 0.02 1 50 9 9 ARG HA H 4.309 0.02 1 51 9 9 ARG HB2 H 1.701 0.02 2 52 9 9 ARG HB3 H 1.640 0.02 2 53 9 9 ARG HG2 H 1.509 0.02 2 54 9 9 ARG HG3 H 1.420 0.02 2 55 9 9 ARG HD2 H 3.118 0.02 1 56 9 9 ARG C C 176.000 0.1 1 57 9 9 ARG CA C 56.145 0.1 1 58 9 9 ARG CB C 31.835 0.1 1 59 9 9 ARG CG C 27.876 0.1 1 60 9 9 ARG CD C 43.809 0.1 1 61 9 9 ARG N N 124.175 0.1 1 62 10 10 PHE H H 8.226 0.02 1 63 10 10 PHE HA H 4.615 0.02 1 64 10 10 PHE HB2 H 3.043 0.02 2 65 10 10 PHE HB3 H 2.859 0.02 2 66 10 10 PHE HD1 H 7.174 0.02 1 67 10 10 PHE HD2 H 7.174 0.02 1 68 10 10 PHE C C 175.407 0.1 1 69 10 10 PHE CA C 58.044 0.1 1 70 10 10 PHE CB C 40.125 0.1 1 71 10 10 PHE CD1 C 132.309 0.1 1 72 10 10 PHE N N 121.954 0.1 1 73 11 11 ASP H H 8.148 0.02 1 74 11 11 ASP HA H 4.571 0.02 1 75 11 11 ASP HB2 H 2.564 0.02 1 76 11 11 ASP C C 176.000 0.1 1 77 11 11 ASP CA C 54.553 0.1 1 78 11 11 ASP CB C 41.889 0.1 1 79 11 11 ASP N N 121.918 0.1 1 80 12 12 PHE H H 7.958 0.02 1 81 12 12 PHE HA H 4.558 0.02 1 82 12 12 PHE HB2 H 3.167 0.02 2 83 12 12 PHE HB3 H 3.032 0.02 2 84 12 12 PHE HD1 H 7.271 0.02 1 85 12 12 PHE HD2 H 7.271 0.02 1 86 12 12 PHE C C 175.947 0.1 1 87 12 12 PHE CA C 58.541 0.1 1 88 12 12 PHE CB C 40.094 0.1 1 89 12 12 PHE CD1 C 132.309 0.1 1 90 12 12 PHE N N 120.505 0.1 1 91 13 13 ASP H H 8.193 0.02 1 92 13 13 ASP HA H 4.580 0.02 1 93 13 13 ASP HB2 H 2.667 0.02 1 94 13 13 ASP C C 176.487 0.1 1 95 13 13 ASP CA C 55.165 0.1 1 96 13 13 ASP CB C 42.280 0.1 1 97 13 13 ASP N N 121.885 0.1 1 98 14 14 ASP H H 8.124 0.02 1 99 14 14 ASP HA H 4.516 0.02 1 100 14 14 ASP HB2 H 2.687 0.02 1 101 14 14 ASP C C 177.039 0.1 1 102 14 14 ASP CA C 55.539 0.1 1 103 14 14 ASP CB C 41.856 0.1 1 104 14 14 ASP N N 121.296 0.1 1 105 15 15 ASN H H 8.320 0.02 1 106 15 15 ASN HA H 4.628 0.02 1 107 15 15 ASN HB2 H 2.827 0.02 1 108 15 15 ASN HD21 H 7.434 0.02 2 109 15 15 ASN HD22 H 6.747 0.02 2 110 15 15 ASN C C 176.256 0.1 1 111 15 15 ASN CA C 54.629 0.1 1 112 15 15 ASN CB C 39.216 0.1 1 113 15 15 ASN N N 118.912 0.1 1 114 15 15 ASN ND2 N 112.142 0.1 1 115 16 16 ARG H H 8.006 0.02 1 116 16 16 ARG HA H 4.242 0.02 1 117 16 16 ARG HB2 H 1.896 0.02 2 118 16 16 ARG HB3 H 1.818 0.02 2 119 16 16 ARG HG2 H 1.616 0.02 1 120 16 16 ARG HD2 H 3.207 0.02 1 121 16 16 ARG C C 177.099 0.1 1 122 16 16 ARG CA C 57.776 0.1 1 123 16 16 ARG CB C 30.861 0.1 1 124 16 16 ARG CG C 27.690 0.1 1 125 16 16 ARG CD C 43.809 0.1 1 126 16 16 ARG N N 120.924 0.1 1 127 17 17 LYS H H 8.114 0.02 1 128 17 17 LYS HA H 4.138 0.02 1 129 17 17 LYS HB2 H 1.852 0.02 2 130 17 17 LYS HB3 H 1.812 0.02 2 131 17 17 LYS HG2 H 1.424 0.02 1 132 17 17 LYS HD2 H 1.681 0.02 1 133 17 17 LYS HE2 H 3.010 0.02 1 134 17 17 LYS C C 177.602 0.1 1 135 17 17 LYS CA C 57.985 0.1 1 136 17 17 LYS CB C 33.277 0.1 1 137 17 17 LYS CG C 25.637 0.1 1 138 17 17 LYS CD C 29.566 0.1 1 139 17 17 LYS N N 121.442 0.1 1 140 18 18 LYS H H 8.120 0.02 1 141 18 18 LYS HA H 4.309 0.02 1 142 18 18 LYS HB2 H 1.867 0.02 2 143 18 18 LYS HB3 H 1.803 0.02 2 144 18 18 LYS HG2 H 1.486 0.02 1 145 18 18 LYS HD2 H 1.672 0.02 1 146 18 18 LYS HE2 H 3.013 0.02 1 147 18 18 LYS C C 177.096 0.1 1 148 18 18 LYS CA C 57.117 0.1 1 149 18 18 LYS CB C 33.900 0.1 1 150 18 18 LYS CG C 25.682 0.1 1 151 18 18 LYS CD C 29.566 0.1 1 152 18 18 LYS N N 122.812 0.1 1 153 19 19 ALA H H 8.325 0.02 1 154 19 19 ALA HA H 4.413 0.02 1 155 19 19 ALA HB H 1.566 0.02 1 156 19 19 ALA C C 179.372 0.1 1 157 19 19 ALA CA C 53.520 0.1 1 158 19 19 ALA CB C 19.531 0.1 1 159 19 19 ALA N N 123.622 0.1 1 160 20 20 ILE H H 8.331 0.02 1 161 20 20 ILE HA H 3.187 0.02 1 162 20 20 ILE HB H 1.610 0.02 1 163 20 20 ILE HG12 H 1.342 0.02 2 164 20 20 ILE HG13 H 0.023 0.02 2 165 20 20 ILE HG2 H 0.531 0.02 1 166 20 20 ILE HD1 H 0.586 0.02 1 167 20 20 ILE C C 177.753 0.1 1 168 20 20 ILE CA C 66.247 0.1 1 169 20 20 ILE CB C 37.983 0.1 1 170 20 20 ILE CG1 C 29.243 0.1 1 171 20 20 ILE CG2 C 17.589 0.1 1 172 20 20 ILE CD1 C 14.029 0.1 1 173 20 20 ILE N N 122.213 0.1 1 174 21 21 SER H H 8.237 0.02 1 175 21 21 SER HA H 3.954 0.02 1 176 21 21 SER HB2 H 3.855 0.02 2 177 21 21 SER HB3 H 3.679 0.02 2 178 21 21 SER HG H 6.227 0.02 1 179 21 21 SER C C 176.882 0.1 1 180 21 21 SER CA C 62.547 0.1 1 181 21 21 SER CB C 61.937 0.1 1 182 21 21 SER N N 114.975 0.1 1 183 22 22 GLU H H 7.287 0.02 1 184 22 22 GLU HA H 4.218 0.02 1 185 22 22 GLU HB2 H 2.218 0.02 2 186 22 22 GLU HB3 H 2.139 0.02 2 187 22 22 GLU HG2 H 2.403 0.02 2 188 22 22 GLU HG3 H 2.256 0.02 2 189 22 22 GLU C C 179.947 0.1 1 190 22 22 GLU CA C 59.660 0.1 1 191 22 22 GLU CB C 30.449 0.1 1 192 22 22 GLU CG C 37.335 0.1 1 193 22 22 GLU N N 122.757 0.1 1 194 23 23 THR H H 8.466 0.02 1 195 23 23 THR HA H 3.789 0.02 1 196 23 23 THR HB H 4.376 0.02 1 197 23 23 THR HG2 H 1.162 0.02 1 198 23 23 THR C C 176.326 0.1 1 199 23 23 THR CA C 67.892 0.1 1 200 23 23 THR CB C 67.993 0.1 1 201 23 23 THR CG2 C 23.416 0.1 1 202 23 23 THR N N 119.291 0.1 1 203 24 24 LEU H H 8.584 0.02 1 204 24 24 LEU HA H 3.919 0.02 1 205 24 24 LEU HB2 H 1.886 0.02 2 206 24 24 LEU HB3 H 1.318 0.02 2 207 24 24 LEU HG H 1.784 0.02 1 208 24 24 LEU HD1 H 0.594 0.02 2 209 24 24 LEU HD2 H 0.727 0.02 2 210 24 24 LEU C C 178.539 0.1 1 211 24 24 LEU CA C 58.955 0.1 1 212 24 24 LEU CB C 41.998 0.1 1 213 24 24 LEU CG C 27.624 0.1 1 214 24 24 LEU CD1 C 26.395 0.1 1 215 24 24 LEU CD2 C 22.866 0.1 1 216 24 24 LEU N N 119.050 0.1 1 217 25 25 GLU H H 8.167 0.02 1 218 25 25 GLU HA H 3.849 0.02 1 219 25 25 GLU HB2 H 2.222 0.02 2 220 25 25 GLU HB3 H 2.163 0.02 2 221 25 25 GLU HG2 H 2.305 0.02 2 222 25 25 GLU HG3 H 2.236 0.02 2 223 25 25 GLU C C 178.186 0.1 1 224 25 25 GLU CA C 60.992 0.1 1 225 25 25 GLU CB C 29.700 0.1 1 226 25 25 GLU CG C 36.365 0.1 1 227 25 25 GLU N N 119.549 0.1 1 228 26 26 THR H H 7.998 0.02 1 229 26 26 THR HA H 3.964 0.02 1 230 26 26 THR HB H 4.299 0.02 1 231 26 26 THR HG2 H 1.237 0.02 1 232 26 26 THR C C 177.285 0.1 1 233 26 26 THR CA C 67.722 0.1 1 234 26 26 THR CB C 69.434 0.1 1 235 26 26 THR CG2 C 22.116 0.1 1 236 26 26 THR N N 116.364 0.1 1 237 27 27 VAL H H 8.500 0.02 1 238 27 27 VAL HA H 3.509 0.02 1 239 27 27 VAL HB H 2.182 0.02 1 240 27 27 VAL HG1 H 1.099 0.02 2 241 27 27 VAL HG2 H 0.909 0.02 2 242 27 27 VAL C C 177.003 0.1 1 243 27 27 VAL CA C 67.545 0.1 1 244 27 27 VAL CB C 32.480 0.1 1 245 27 27 VAL CG1 C 24.387 0.1 1 246 27 27 VAL CG2 C 22.445 0.1 1 247 27 27 VAL N N 121.571 0.1 1 248 28 28 TYR H H 8.753 0.02 1 249 28 28 TYR HA H 3.763 0.02 1 250 28 28 TYR HB2 H 3.413 0.02 2 251 28 28 TYR HB3 H 2.934 0.02 2 252 28 28 TYR HD1 H 6.748 0.02 1 253 28 28 TYR HD2 H 6.748 0.02 1 254 28 28 TYR HE1 H 6.697 0.02 1 255 28 28 TYR HE2 H 6.697 0.02 1 256 28 28 TYR C C 177.328 0.1 1 257 28 28 TYR CA C 63.548 0.1 1 258 28 28 TYR CB C 39.300 0.1 1 259 28 28 TYR CD1 C 133.344 0.1 1 260 28 28 TYR CE1 C 118.843 0.1 1 261 28 28 TYR N N 120.213 0.1 1 262 29 29 ARG H H 8.341 0.02 1 263 29 29 ARG HA H 4.231 0.02 1 264 29 29 ARG HB2 H 2.166 0.02 2 265 29 29 ARG HB3 H 2.095 0.02 2 266 29 29 ARG HG2 H 2.135 0.02 2 267 29 29 ARG HG3 H 1.984 0.02 2 268 29 29 ARG HD2 H 3.432 0.02 2 269 29 29 ARG HD3 H 3.326 0.02 2 270 29 29 ARG C C 179.274 0.1 1 271 29 29 ARG CA C 59.812 0.1 1 272 29 29 ARG CB C 30.449 0.1 1 273 29 29 ARG CG C 28.595 0.1 1 274 29 29 ARG CD C 43.809 0.1 1 275 29 29 ARG N N 117.151 0.1 1 276 30 30 ALA H H 8.179 0.02 1 277 30 30 ALA HA H 4.240 0.02 1 278 30 30 ALA HB H 1.496 0.02 1 279 30 30 ALA C C 179.604 0.1 1 280 30 30 ALA CA C 56.006 0.1 1 281 30 30 ALA CB C 19.278 0.1 1 282 30 30 ALA N N 122.727 0.1 1 283 31 31 LEU H H 7.948 0.02 1 284 31 31 LEU HA H 3.903 0.02 1 285 31 31 LEU HB2 H 2.114 0.02 2 286 31 31 LEU HB3 H 1.034 0.02 2 287 31 31 LEU HG H 1.661 0.02 1 288 31 31 LEU HD1 H 0.956 0.02 2 289 31 31 LEU HD2 H 0.700 0.02 2 290 31 31 LEU C C 179.025 0.1 1 291 31 31 LEU CA C 58.740 0.1 1 292 31 31 LEU CB C 42.940 0.1 1 293 31 31 LEU CG C 28.919 0.1 1 294 31 31 LEU CD1 C 26.977 0.1 1 295 31 31 LEU CD2 C 26.329 0.1 1 296 31 31 LEU N N 116.115 0.1 1 297 32 32 GLU H H 8.548 0.02 1 298 32 32 GLU HA H 4.044 0.02 1 299 32 32 GLU HB2 H 2.228 0.02 2 300 32 32 GLU HB3 H 1.897 0.02 2 301 32 32 GLU HG2 H 2.284 0.02 2 302 32 32 GLU HG3 H 2.253 0.02 2 303 32 32 GLU C C 180.986 0.1 1 304 32 32 GLU CA C 60.043 0.1 1 305 32 32 GLU CB C 30.684 0.1 1 306 32 32 GLU CG C 37.012 0.1 1 307 32 32 GLU N N 120.908 0.1 1 308 33 33 GLU H H 8.327 0.02 1 309 33 33 GLU HA H 4.128 0.02 1 310 33 33 GLU HB2 H 2.392 0.02 2 311 33 33 GLU HB3 H 2.221 0.02 2 312 33 33 GLU HG2 H 2.553 0.02 2 313 33 33 GLU HG3 H 2.405 0.02 2 314 33 33 GLU C C 178.439 0.1 1 315 33 33 GLU CA C 59.729 0.1 1 316 33 33 GLU CB C 30.355 0.1 1 317 33 33 GLU CG C 37.012 0.1 1 318 33 33 GLU N N 120.190 0.1 1 319 34 34 LYS H H 7.228 0.02 1 320 34 34 LYS HA H 4.291 0.02 1 321 34 34 LYS HB2 H 2.089 0.02 2 322 34 34 LYS HB3 H 1.852 0.02 2 323 34 34 LYS HG2 H 1.229 0.02 1 324 34 34 LYS HD2 H 1.358 0.02 2 325 34 34 LYS HD3 H 1.186 0.02 2 326 34 34 LYS HE2 H 2.541 0.02 2 327 34 34 LYS HE3 H 2.309 0.02 2 328 34 34 LYS C C 176.579 0.1 1 329 34 34 LYS CA C 54.400 0.1 1 330 34 34 LYS CB C 32.806 0.1 1 331 34 34 LYS CG C 25.035 0.1 1 332 34 34 LYS CD C 27.624 0.1 1 333 34 34 LYS CE C 42.191 0.1 1 334 34 34 LYS N N 115.391 0.1 1 335 35 35 GLY H H 7.712 0.02 1 336 35 35 GLY HA2 H 4.019 0.02 2 337 35 35 GLY HA3 H 3.785 0.02 2 338 35 35 GLY C C 175.188 0.1 1 339 35 35 GLY CA C 46.370 0.1 1 340 35 35 GLY N N 106.626 0.1 1 341 36 36 TYR H H 7.631 0.02 1 342 36 36 TYR HA H 4.458 0.02 1 343 36 36 TYR HB2 H 2.793 0.02 2 344 36 36 TYR HB3 H 2.468 0.02 2 345 36 36 TYR HD1 H 7.145 0.02 1 346 36 36 TYR HD2 H 7.145 0.02 1 347 36 36 TYR HE1 H 6.736 0.02 1 348 36 36 TYR HE2 H 6.736 0.02 1 349 36 36 TYR C C 175.489 0.1 1 350 36 36 TYR CA C 58.097 0.1 1 351 36 36 TYR CB C 40.572 0.1 1 352 36 36 TYR CD1 C 133.603 0.1 1 353 36 36 TYR CE1 C 118.843 0.1 1 354 36 36 TYR N N 117.982 0.1 1 355 37 37 ASN H H 8.948 0.02 1 356 37 37 ASN HA H 5.092 0.02 1 357 37 37 ASN HB2 H 3.202 0.02 2 358 37 37 ASN HB3 H 2.883 0.02 2 359 37 37 ASN HD21 H 7.702 0.02 2 360 37 37 ASN HD22 H 6.985 0.02 2 361 37 37 ASN C C 175.347 0.1 1 362 37 37 ASN CA C 50.931 0.1 1 363 37 37 ASN CB C 38.630 0.1 1 364 37 37 ASN N N 120.671 0.1 1 365 37 37 ASN ND2 N 114.164 0.1 1 366 38 38 PRO HA H 3.907 0.02 1 367 38 38 PRO HB2 H 1.947 0.02 2 368 38 38 PRO HB3 H 1.528 0.02 2 369 38 38 PRO HG2 H 1.266 0.02 2 370 38 38 PRO HG3 H 1.217 0.02 2 371 38 38 PRO HD2 H 4.430 0.02 2 372 38 38 PRO HD3 H 3.682 0.02 2 373 38 38 PRO C C 179.369 0.1 1 374 38 38 PRO CA C 65.497 0.1 1 375 38 38 PRO CB C 34.422 0.1 1 376 38 38 PRO CG C 28.595 0.1 1 377 38 38 PRO CD C 51.902 0.1 1 378 39 39 ILE H H 7.601 0.02 1 379 39 39 ILE HA H 3.663 0.02 1 380 39 39 ILE HB H 2.319 0.02 1 381 39 39 ILE HG12 H 1.748 0.02 2 382 39 39 ILE HG13 H 1.667 0.02 2 383 39 39 ILE HG2 H 1.009 0.02 1 384 39 39 ILE HD1 H 0.969 0.02 1 385 39 39 ILE C C 177.572 0.1 1 386 39 39 ILE CA C 63.931 0.1 1 387 39 39 ILE CB C 36.000 0.1 1 388 39 39 ILE CG1 C 28.919 0.1 1 389 39 39 ILE CG2 C 18.560 0.1 1 390 39 39 ILE CD1 C 11.439 0.1 1 391 39 39 ILE N N 113.904 0.1 1 392 40 40 ASN H H 7.494 0.02 1 393 40 40 ASN HA H 4.353 0.02 1 394 40 40 ASN HB2 H 2.934 0.02 2 395 40 40 ASN HB3 H 2.845 0.02 2 396 40 40 ASN HD21 H 7.645 0.02 2 397 40 40 ASN HD22 H 6.953 0.02 2 398 40 40 ASN C C 179.017 0.1 1 399 40 40 ASN CA C 56.757 0.1 1 400 40 40 ASN CB C 38.630 0.1 1 401 40 40 ASN N N 117.383 0.1 1 402 40 40 ASN ND2 N 111.331 0.1 1 403 41 41 GLN H H 7.551 0.02 1 404 41 41 GLN HA H 4.268 0.02 1 405 41 41 GLN HB2 H 2.566 0.02 2 406 41 41 GLN HB3 H 2.039 0.02 2 407 41 41 GLN HG2 H 2.758 0.02 2 408 41 41 GLN HG3 H 2.315 0.02 2 409 41 41 GLN HE21 H 8.435 0.02 2 410 41 41 GLN HE22 H 7.436 0.02 2 411 41 41 GLN C C 177.626 0.1 1 412 41 41 GLN CA C 58.664 0.1 1 413 41 41 GLN CB C 29.082 0.1 1 414 41 41 GLN CG C 35.393 0.1 1 415 41 41 GLN N N 116.237 0.1 1 416 41 41 GLN NE2 N 112.355 0.1 1 417 42 42 ILE H H 8.146 0.02 1 418 42 42 ILE HA H 3.454 0.02 1 419 42 42 ILE HB H 1.836 0.02 1 420 42 42 ILE HG12 H 1.895 0.02 2 421 42 42 ILE HG13 H 0.589 0.02 2 422 42 42 ILE HG2 H 0.836 0.02 1 423 42 42 ILE HD1 H 0.833 0.02 1 424 42 42 ILE C C 177.807 0.1 1 425 42 42 ILE CA C 67.217 0.1 1 426 42 42 ILE CB C 38.792 0.1 1 427 42 42 ILE CG1 C 30.637 0.1 1 428 42 42 ILE CG2 C 17.266 0.1 1 429 42 42 ILE CD1 C 13.469 0.1 1 430 42 42 ILE N N 119.408 0.1 1 431 43 43 VAL H H 8.636 0.02 1 432 43 43 VAL HA H 3.296 0.02 1 433 43 43 VAL HB H 2.176 0.02 1 434 43 43 VAL HG1 H 0.908 0.02 2 435 43 43 VAL HG2 H 0.900 0.02 2 436 43 43 VAL C C 177.301 0.1 1 437 43 43 VAL CA C 68.211 0.1 1 438 43 43 VAL CB C 31.800 0.1 1 439 43 43 VAL CG1 C 24.711 0.1 1 440 43 43 VAL CG2 C 22.121 0.1 1 441 43 43 VAL N N 119.749 0.1 1 442 44 44 GLY H H 7.765 0.02 1 443 44 44 GLY HA2 H 3.331 0.02 2 444 44 44 GLY HA3 H 2.837 0.02 2 445 44 44 GLY C C 177.705 0.1 1 446 44 44 GLY CA C 46.924 0.1 1 447 44 44 GLY N N 105.716 0.1 1 448 45 45 TYR H H 7.931 0.02 1 449 45 45 TYR HA H 3.906 0.02 1 450 45 45 TYR HB2 H 3.033 0.02 1 451 45 45 TYR HD1 H 6.898 0.02 1 452 45 45 TYR HD2 H 6.898 0.02 1 453 45 45 TYR HE1 H 6.445 0.02 1 454 45 45 TYR HE2 H 6.445 0.02 1 455 45 45 TYR C C 177.259 0.1 1 456 45 45 TYR CA C 62.155 0.1 1 457 45 45 TYR CB C 39.262 0.1 1 458 45 45 TYR CD1 C 133.344 0.1 1 459 45 45 TYR CE1 C 117.289 0.1 1 460 45 45 TYR N N 123.504 0.1 1 461 46 46 LEU H H 8.582 0.02 1 462 46 46 LEU HA H 3.383 0.02 1 463 46 46 LEU HB2 H 1.896 0.02 2 464 46 46 LEU HB3 H 1.250 0.02 2 465 46 46 LEU HG H 2.000 0.02 1 466 46 46 LEU HD1 H 0.707 0.02 2 467 46 46 LEU HD2 H 0.815 0.02 2 468 46 46 LEU C C 178.891 0.1 1 469 46 46 LEU CA C 58.993 0.1 1 470 46 46 LEU CB C 41.867 0.1 1 471 46 46 LEU CG C 27.300 0.1 1 472 46 46 LEU CD1 C 26.653 0.1 1 473 46 46 LEU CD2 C 22.769 0.1 1 474 46 46 LEU N N 120.870 0.1 1 475 47 47 LEU H H 8.194 0.02 1 476 47 47 LEU HA H 3.916 0.02 1 477 47 47 LEU HB2 H 1.718 0.02 2 478 47 47 LEU HB3 H 1.345 0.02 2 479 47 47 LEU HG H 1.617 0.02 1 480 47 47 LEU HD1 H 0.666 0.02 2 481 47 47 LEU HD2 H 0.662 0.02 2 482 47 47 LEU C C 178.042 0.1 1 483 47 47 LEU CA C 57.385 0.1 1 484 47 47 LEU CB C 43.129 0.1 1 485 47 47 LEU CG C 26.977 0.1 1 486 47 47 LEU CD1 C 26.329 0.1 1 487 47 47 LEU CD2 C 23.740 0.1 1 488 47 47 LEU N N 115.227 0.1 1 489 48 48 SER H H 7.453 0.02 1 490 48 48 SER HA H 4.547 0.02 1 491 48 48 SER HB2 H 3.984 0.02 1 492 48 48 SER C C 176.570 0.1 1 493 48 48 SER CA C 60.043 0.1 1 494 48 48 SER CB C 66.839 0.1 1 495 48 48 SER N N 111.236 0.1 1 496 49 49 GLY H H 8.869 0.02 1 497 49 49 GLY HA2 H 3.970 0.02 2 498 49 49 GLY HA3 H 2.944 0.02 2 499 49 49 GLY C C 173.089 0.1 1 500 49 49 GLY CA C 46.018 0.1 1 501 49 49 GLY N N 114.119 0.1 1 502 50 50 ASP H H 8.323 0.02 1 503 50 50 ASP HA H 5.059 0.02 1 504 50 50 ASP HB2 H 3.363 0.02 2 505 50 50 ASP HB3 H 2.589 0.02 2 506 50 50 ASP C C 176.996 0.1 1 507 50 50 ASP CA C 51.578 0.1 1 508 50 50 ASP CB C 42.191 0.1 1 509 50 50 ASP N N 121.699 0.1 1 510 51 51 PRO HA H 4.336 0.02 1 511 51 51 PRO HB2 H 2.116 0.02 2 512 51 51 PRO HB3 H 1.911 0.02 2 513 51 51 PRO HG2 H 2.110 0.02 2 514 51 51 PRO HG3 H 2.031 0.02 2 515 51 51 PRO HD2 H 4.589 0.02 2 516 51 51 PRO HD3 H 4.088 0.02 2 517 51 51 PRO C C 176.696 0.1 1 518 51 51 PRO CA C 64.560 0.1 1 519 51 51 PRO CB C 32.853 0.1 1 520 51 51 PRO CG C 27.624 0.1 1 521 51 51 PRO CD C 51.902 0.1 1 522 52 52 ALA H H 8.455 0.02 1 523 52 52 ALA HA H 3.963 0.02 1 524 52 52 ALA HB H 1.253 0.02 1 525 52 52 ALA C C 179.252 0.1 1 526 52 52 ALA CA C 54.591 0.1 1 527 52 52 ALA CB C 18.712 0.1 1 528 52 52 ALA N N 120.096 0.1 1 529 53 53 TYR H H 7.417 0.02 1 530 53 53 TYR HA H 3.970 0.02 1 531 53 53 TYR HB2 H 3.497 0.02 2 532 53 53 TYR HB3 H 2.713 0.02 2 533 53 53 TYR HD1 H 7.475 0.02 1 534 53 53 TYR HD2 H 7.475 0.02 1 535 53 53 TYR HE1 H 6.903 0.02 1 536 53 53 TYR HE2 H 6.903 0.02 1 537 53 53 TYR C C 175.378 0.1 1 538 53 53 TYR CA C 62.011 0.1 1 539 53 53 TYR CB C 40.928 0.1 1 540 53 53 TYR CD1 C 133.344 0.1 1 541 53 53 TYR CE1 C 119.102 0.1 1 542 53 53 TYR N N 114.019 0.1 1 543 54 54 ILE H H 8.083 0.02 1 544 54 54 ILE HA H 4.543 0.02 1 545 54 54 ILE HB H 1.903 0.02 1 546 54 54 ILE HG12 H 1.280 0.02 2 547 54 54 ILE HG13 H 0.832 0.02 2 548 54 54 ILE HG2 H 0.779 0.02 1 549 54 54 ILE HD1 H 0.435 0.02 1 550 54 54 ILE C C 173.743 0.1 1 551 54 54 ILE CA C 54.815 0.1 1 552 54 54 ILE CB C 38.306 0.1 1 553 54 54 ILE CG1 C 26.329 0.1 1 554 54 54 ILE CG2 C 16.618 0.1 1 555 54 54 ILE CD1 C 9.173 0.1 1 556 54 54 ILE N N 119.458 0.1 1 557 55 55 PRO HA H 4.510 0.02 1 558 55 55 PRO HB2 H 1.929 0.02 1 559 55 55 PRO HG2 H 1.667 0.02 2 560 55 55 PRO HG3 H 1.620 0.02 2 561 55 55 PRO HD2 H 3.501 0.02 2 562 55 55 PRO HD3 H 3.306 0.02 2 563 55 55 PRO C C 175.284 0.1 1 564 55 55 PRO CA C 63.314 0.1 1 565 55 55 PRO CB C 33.203 0.1 1 566 55 55 PRO CG C 26.977 0.1 1 567 55 55 PRO CD C 51.254 0.1 1 568 56 56 ARG H H 8.479 0.02 1 569 56 56 ARG HA H 4.218 0.02 1 570 56 56 ARG HB2 H 1.949 0.02 2 571 56 56 ARG HB3 H 1.750 0.02 2 572 56 56 ARG HG2 H 1.657 0.02 2 573 56 56 ARG HG3 H 1.572 0.02 2 574 56 56 ARG HD2 H 3.251 0.02 1 575 56 56 ARG C C 176.985 0.1 1 576 56 56 ARG CA C 57.565 0.1 1 577 56 56 ARG CB C 30.537 0.1 1 578 56 56 ARG CG C 28.919 0.1 1 579 56 56 ARG CD C 44.133 0.1 1 580 56 56 ARG N N 117.843 0.1 1 581 57 57 TYR H H 7.142 0.02 1 582 57 57 TYR HA H 4.423 0.02 1 583 57 57 TYR HB2 H 3.276 0.02 2 584 57 57 TYR HB3 H 2.562 0.02 2 585 57 57 TYR HD1 H 7.139 0.02 1 586 57 57 TYR HD2 H 7.139 0.02 1 587 57 57 TYR HE1 H 6.965 0.02 1 588 57 57 TYR HE2 H 6.965 0.02 1 589 57 57 TYR C C 175.047 0.1 1 590 57 57 TYR CA C 58.944 0.1 1 591 57 57 TYR CB C 40.206 0.1 1 592 57 57 TYR CD1 C 133.862 0.1 1 593 57 57 TYR CE1 C 119.361 0.1 1 594 57 57 TYR N N 120.829 0.1 1 595 58 58 GLN H H 8.582 0.02 1 596 58 58 GLN HA H 3.546 0.02 1 597 58 58 GLN HB2 H 2.086 0.02 2 598 58 58 GLN HB3 H 1.639 0.02 2 599 58 58 GLN HG2 H 1.530 0.02 1 600 58 58 GLN HE21 H 6.720 0.02 2 601 58 58 GLN HE22 H 6.575 0.02 2 602 58 58 GLN C C 174.755 0.1 1 603 58 58 GLN CA C 57.681 0.1 1 604 58 58 GLN CB C 26.329 0.1 1 605 58 58 GLN CG C 34.098 0.1 1 606 58 58 GLN N N 122.570 0.1 1 607 58 58 GLN NE2 N 110.392 0.1 1 608 59 59 ASP H H 8.333 0.02 1 609 59 59 ASP HA H 4.497 0.02 1 610 59 59 ASP HB2 H 3.053 0.02 2 611 59 59 ASP HB3 H 2.539 0.02 2 612 59 59 ASP C C 177.808 0.1 1 613 59 59 ASP CA C 55.585 0.1 1 614 59 59 ASP CB C 41.809 0.1 1 615 59 59 ASP N N 113.443 0.1 1 616 60 60 ALA H H 7.690 0.02 1 617 60 60 ALA HA H 3.719 0.02 1 618 60 60 ALA HB H 1.412 0.02 1 619 60 60 ALA C C 178.223 0.1 1 620 60 60 ALA CA C 57.163 0.1 1 621 60 60 ALA CB C 18.005 0.1 1 622 60 60 ALA N N 122.016 0.1 1 623 61 61 ARG H H 7.345 0.02 1 624 61 61 ARG HA H 3.470 0.02 1 625 61 61 ARG HB2 H 1.755 0.02 1 626 61 61 ARG HG2 H 0.833 0.02 1 627 61 61 ARG C C 177.184 0.1 1 628 61 61 ARG CA C 59.995 0.1 1 629 61 61 ARG CB C 30.537 0.1 1 630 61 61 ARG N N 116.857 0.1 1 631 62 62 ASN H H 7.533 0.02 1 632 62 62 ASN HA H 4.372 0.02 1 633 62 62 ASN HB2 H 2.748 0.02 2 634 62 62 ASN HB3 H 2.629 0.02 2 635 62 62 ASN HD21 H 8.012 0.02 2 636 62 62 ASN HD22 H 6.837 0.02 2 637 62 62 ASN C C 178.536 0.1 1 638 62 62 ASN CA C 55.924 0.1 1 639 62 62 ASN CB C 38.415 0.1 1 640 62 62 ASN N N 116.341 0.1 1 641 62 62 ASN ND2 N 114.405 0.1 1 642 63 63 LEU H H 8.490 0.02 1 643 63 63 LEU HA H 3.946 0.02 1 644 63 63 LEU HB2 H 1.811 0.02 2 645 63 63 LEU HB3 H 1.449 0.02 2 646 63 63 LEU HG H 1.826 0.02 1 647 63 63 LEU HD1 H 0.916 0.02 2 648 63 63 LEU HD2 H 0.907 0.02 2 649 63 63 LEU C C 180.408 0.1 1 650 63 63 LEU CA C 58.619 0.1 1 651 63 63 LEU CB C 42.658 0.1 1 652 63 63 LEU CG C 27.300 0.1 1 653 63 63 LEU CD1 C 25.682 0.1 1 654 63 63 LEU CD2 C 24.063 0.1 1 655 63 63 LEU N N 120.683 0.1 1 656 64 64 ILE H H 7.965 0.02 1 657 64 64 ILE HA H 3.994 0.02 1 658 64 64 ILE HB H 1.607 0.02 1 659 64 64 ILE HG12 H 1.346 0.02 2 660 64 64 ILE HG13 H 1.230 0.02 2 661 64 64 ILE HG2 H 0.612 0.02 1 662 64 64 ILE HD1 H 0.655 0.02 1 663 64 64 ILE C C 176.642 0.1 1 664 64 64 ILE CA C 63.879 0.1 1 665 64 64 ILE CB C 38.600 0.1 1 666 64 64 ILE CG1 C 31.185 0.1 1 667 64 64 ILE CG2 C 16.942 0.1 1 668 64 64 ILE CD1 C 14.352 0.1 1 669 64 64 ILE N N 117.268 0.1 1 670 65 65 ARG H H 7.104 0.02 1 671 65 65 ARG HA H 4.383 0.02 1 672 65 65 ARG HB2 H 2.113 0.02 2 673 65 65 ARG HB3 H 1.867 0.02 2 674 65 65 ARG HG2 H 1.944 0.02 2 675 65 65 ARG HG3 H 1.785 0.02 2 676 65 65 ARG HD2 H 3.251 0.02 2 677 65 65 ARG HD3 H 3.167 0.02 2 678 65 65 ARG C C 176.778 0.1 1 679 65 65 ARG CA C 57.240 0.1 1 680 65 65 ARG CB C 30.590 0.1 1 681 65 65 ARG CG C 27.948 0.1 1 682 65 65 ARG CD C 44.133 0.1 1 683 65 65 ARG N N 118.765 0.1 1 684 66 66 ARG H H 7.371 0.02 1 685 66 66 ARG HA H 4.059 0.02 1 686 66 66 ARG HB2 H 1.637 0.02 2 687 66 66 ARG HB3 H 1.576 0.02 2 688 66 66 ARG HG2 H 1.642 0.02 2 689 66 66 ARG HG3 H 1.590 0.02 2 690 66 66 ARG HD2 H 3.065 0.02 1 691 66 66 ARG C C 175.369 0.1 1 692 66 66 ARG CA C 58.014 0.1 1 693 66 66 ARG CB C 30.213 0.1 1 694 66 66 ARG CG C 26.977 0.1 1 695 66 66 ARG CD C 44.133 0.1 1 696 66 66 ARG N N 118.441 0.1 1 697 67 67 HIS H H 7.103 0.02 1 698 67 67 HIS HA H 4.853 0.02 1 699 67 67 HIS HB2 H 3.118 0.02 2 700 67 67 HIS HB3 H 2.733 0.02 2 701 67 67 HIS HD2 H 6.797 0.02 1 702 67 67 HIS HE1 H 7.612 0.02 1 703 67 67 HIS C C 175.441 0.1 1 704 67 67 HIS CA C 53.701 0.1 1 705 67 67 HIS CB C 32.193 0.1 1 706 67 67 HIS CD2 C 125.835 0.1 1 707 67 67 HIS CE1 C 139.300 0.1 1 708 67 67 HIS N N 115.596 0.1 1 709 68 68 GLU H H 9.108 0.02 1 710 68 68 GLU HA H 4.557 0.02 1 711 68 68 GLU HB2 H 2.443 0.02 2 712 68 68 GLU HB3 H 1.944 0.02 2 713 68 68 GLU HG2 H 2.571 0.02 2 714 68 68 GLU HG3 H 2.405 0.02 2 715 68 68 GLU C C 179.176 0.1 1 716 68 68 GLU CB C 30.861 0.1 1 717 68 68 GLU CG C 36.688 0.1 1 718 68 68 GLU N N 122.112 0.1 1 719 69 69 ARG H H 7.161 0.02 1 720 69 69 ARG HA H 3.834 0.02 1 721 69 69 ARG HB2 H 1.896 0.02 2 722 69 69 ARG HB3 H 1.753 0.02 2 723 69 69 ARG HG2 H 1.756 0.02 2 724 69 69 ARG HG3 H 1.427 0.02 2 725 69 69 ARG HD2 H 3.129 0.02 2 726 69 69 ARG HD3 H 2.766 0.02 2 727 69 69 ARG C C 178.521 0.1 1 728 69 69 ARG CA C 61.629 0.1 1 729 69 69 ARG CB C 31.062 0.1 1 730 69 69 ARG CG C 29.243 0.1 1 731 69 69 ARG CD C 44.387 0.1 1 732 70 70 ASP H H 9.096 0.02 1 733 70 70 ASP HA H 3.953 0.02 1 734 70 70 ASP HB2 H 2.554 0.02 1 735 70 70 ASP C C 177.885 0.1 1 736 70 70 ASP CA C 57.445 0.1 1 737 70 70 ASP CB C 39.358 0.1 1 738 70 70 ASP N N 115.766 0.1 1 739 71 71 GLU H H 7.154 0.02 1 740 71 71 GLU HA H 4.126 0.02 1 741 71 71 GLU HB2 H 2.411 0.02 2 742 71 71 GLU HB3 H 2.221 0.02 2 743 71 71 GLU HG2 H 2.426 0.02 2 744 71 71 GLU HG3 H 2.340 0.02 2 745 71 71 GLU C C 180.288 0.1 1 746 71 71 GLU CA C 59.345 0.1 1 747 71 71 GLU CB C 30.449 0.1 1 748 71 71 GLU CG C 37.012 0.1 1 749 71 71 GLU N N 121.210 0.1 1 750 72 72 ILE H H 7.730 0.02 1 751 72 72 ILE HA H 3.499 0.02 1 752 72 72 ILE HB H 1.891 0.02 1 753 72 72 ILE HG12 H 1.874 0.02 2 754 72 72 ILE HG13 H 0.659 0.02 2 755 72 72 ILE HG2 H 0.755 0.02 1 756 72 72 ILE HD1 H 0.964 0.02 1 757 72 72 ILE C C 177.663 0.1 1 758 72 72 ILE CA C 66.504 0.1 1 759 72 72 ILE CB C 38.250 0.1 1 760 72 72 ILE CG1 C 28.919 0.1 1 761 72 72 ILE CG2 C 18.237 0.1 1 762 72 72 ILE CD1 C 13.705 0.1 1 763 72 72 ILE N N 119.643 0.1 1 764 73 73 MET H H 8.436 0.02 1 765 73 73 MET HA H 4.090 0.02 1 766 73 73 MET HB2 H 2.054 0.02 1 767 73 73 MET HG2 H 2.500 0.02 2 768 73 73 MET HG3 H 2.390 0.02 2 769 73 73 MET HE H 1.884 0.02 1 770 73 73 MET C C 179.600 0.1 1 771 73 73 MET CA C 58.537 0.1 1 772 73 73 MET CB C 33.513 0.1 1 773 73 73 MET CG C 33.451 0.1 1 774 73 73 MET CE C 19.531 0.1 1 775 73 73 MET N N 117.584 0.1 1 776 74 74 GLU H H 8.795 0.02 1 777 74 74 GLU HA H 3.662 0.02 1 778 74 74 GLU HB2 H 2.269 0.02 2 779 74 74 GLU HB3 H 2.145 0.02 2 780 74 74 GLU HG2 H 2.318 0.02 2 781 74 74 GLU HG3 H 2.145 0.02 2 782 74 74 GLU C C 177.293 0.1 1 783 74 74 GLU CA C 61.242 0.1 1 784 74 74 GLU CB C 29.890 0.1 1 785 74 74 GLU CG C 37.012 0.1 1 786 74 74 GLU N N 123.489 0.1 1 787 75 75 GLU H H 7.550 0.02 1 788 75 75 GLU HA H 4.415 0.02 1 789 75 75 GLU HB2 H 2.171 0.02 2 790 75 75 GLU HB3 H 1.951 0.02 2 791 75 75 GLU HG2 H 2.245 0.02 2 792 75 75 GLU HG3 H 2.133 0.02 2 793 75 75 GLU C C 178.837 0.1 1 794 75 75 GLU CA C 59.599 0.1 1 795 75 75 GLU CB C 29.243 0.1 1 796 75 75 GLU CG C 34.098 0.1 1 797 75 75 GLU N N 120.934 0.1 1 798 76 76 LEU H H 8.169 0.02 1 799 76 76 LEU HA H 3.915 0.02 1 800 76 76 LEU HB2 H 1.724 0.02 2 801 76 76 LEU HB3 H 1.270 0.02 2 802 76 76 LEU HG H 1.568 0.02 1 803 76 76 LEU HD1 H 0.354 0.02 2 804 76 76 LEU HD2 H 0.256 0.02 2 805 76 76 LEU C C 180.643 0.1 1 806 76 76 LEU CA C 59.222 0.1 1 807 76 76 LEU CB C 43.412 0.1 1 808 76 76 LEU CG C 28.272 0.1 1 809 76 76 LEU CD1 C 24.711 0.1 1 810 76 76 LEU CD2 C 24.063 0.1 1 811 76 76 LEU N N 117.710 0.1 1 812 77 77 THR H H 8.182 0.02 1 813 77 77 THR HA H 3.805 0.02 1 814 77 77 THR HB H 4.046 0.02 1 815 77 77 THR HG2 H 1.126 0.02 1 816 77 77 THR C C 176.427 0.1 1 817 77 77 THR CA C 68.434 0.1 1 818 77 77 THR CB C 68.734 0.1 1 819 77 77 THR CG2 C 22.121 0.1 1 820 77 77 THR N N 116.735 0.1 1 821 78 78 LYS H H 8.898 0.02 1 822 78 78 LYS HA H 3.842 0.02 1 823 78 78 LYS HB2 H 2.010 0.02 1 824 78 78 LYS HG2 H 1.824 0.02 2 825 78 78 LYS HG3 H 1.428 0.02 2 826 78 78 LYS HD2 H 1.863 0.02 2 827 78 78 LYS HD3 H 1.800 0.02 2 828 78 78 LYS HE2 H 3.000 0.02 1 829 78 78 LYS C C 178.204 0.1 1 830 78 78 LYS CA C 61.826 0.1 1 831 78 78 LYS CB C 33.183 0.1 1 832 78 78 LYS CG C 27.300 0.1 1 833 78 78 LYS CD C 30.214 0.1 1 834 78 78 LYS CE C 42.514 0.1 1 835 78 78 LYS N N 121.955 0.1 1 836 79 79 TYR H H 8.427 0.02 1 837 79 79 TYR HA H 4.176 0.02 1 838 79 79 TYR HB2 H 3.689 0.02 2 839 79 79 TYR HB3 H 3.379 0.02 2 840 79 79 TYR HD1 H 7.580 0.02 1 841 79 79 TYR HD2 H 7.580 0.02 1 842 79 79 TYR HE1 H 6.705 0.02 1 843 79 79 TYR HE2 H 6.705 0.02 1 844 79 79 TYR C C 178.512 0.1 1 845 79 79 TYR CA C 63.212 0.1 1 846 79 79 TYR CB C 39.925 0.1 1 847 79 79 TYR CD1 C 134.380 0.1 1 848 79 79 TYR CE1 C 118.843 0.1 1 849 79 79 TYR N N 118.386 0.1 1 850 80 80 TYR H H 7.991 0.02 1 851 80 80 TYR HA H 3.987 0.02 1 852 80 80 TYR HB2 H 3.894 0.02 2 853 80 80 TYR HB3 H 2.971 0.02 2 854 80 80 TYR HD1 H 6.699 0.02 1 855 80 80 TYR HD2 H 6.699 0.02 1 856 80 80 TYR HE1 H 6.188 0.02 1 857 80 80 TYR HE2 H 6.188 0.02 1 858 80 80 TYR C C 180.500 0.1 1 859 80 80 TYR CA C 63.279 0.1 1 860 80 80 TYR CB C 39.925 0.1 1 861 80 80 TYR CD1 C 133.085 0.1 1 862 80 80 TYR CE1 C 117.807 0.1 1 863 80 80 TYR N N 119.361 0.1 1 864 81 81 LEU H H 8.548 0.02 1 865 81 81 LEU HA H 3.904 0.02 1 866 81 81 LEU HB2 H 1.833 0.02 2 867 81 81 LEU HB3 H 1.085 0.02 2 868 81 81 LEU HG H 1.996 0.02 1 869 81 81 LEU HD1 H 0.856 0.02 2 870 81 81 LEU HD2 H 0.781 0.02 2 871 81 81 LEU C C 179.008 0.1 1 872 81 81 LEU CA C 59.090 0.1 1 873 81 81 LEU CB C 41.543 0.1 1 874 81 81 LEU CG C 27.948 0.1 1 875 81 81 LEU CD1 C 27.624 0.1 1 876 81 81 LEU CD2 C 22.769 0.1 1 877 81 81 LEU N N 120.908 0.1 1 878 82 82 ALA H H 8.690 0.02 1 879 82 82 ALA HA H 4.717 0.02 1 880 82 82 ALA HB H 1.428 0.02 1 881 82 82 ALA C C 181.031 0.1 1 882 82 82 ALA CA C 54.813 0.1 1 883 82 82 ALA CB C 18.712 0.1 1 884 82 82 ALA N N 122.333 0.1 1 885 83 83 ASN H H 7.279 0.02 1 886 83 83 ASN HA H 4.512 0.02 1 887 83 83 ASN HB2 H 2.838 0.02 2 888 83 83 ASN HB3 H 2.323 0.02 2 889 83 83 ASN HD21 H 6.949 0.02 2 890 83 83 ASN HD22 H 6.173 0.02 2 891 83 83 ASN C C 174.809 0.1 1 892 83 83 ASN CA C 55.272 0.1 1 893 83 83 ASN CB C 40.275 0.1 1 894 83 83 ASN N N 113.565 0.1 1 895 83 83 ASN ND2 N 114.119 0.1 1 896 84 84 HIS H H 7.532 0.02 1 897 84 84 HIS HA H 4.465 0.02 1 898 84 84 HIS HB2 H 3.599 0.02 2 899 84 84 HIS HB3 H 2.470 0.02 2 900 84 84 HIS HD2 H 7.030 0.02 1 901 84 84 HIS HE1 H 7.632 0.02 1 902 84 84 HIS C C 174.646 0.1 1 903 84 84 HIS CA C 57.792 0.1 1 904 84 84 HIS CB C 28.186 0.1 1 905 84 84 HIS CD2 C 121.174 0.1 1 906 84 84 HIS CE1 C 139.041 0.1 1 907 84 84 HIS N N 116.863 0.1 1 908 85 85 GLY H H 7.586 0.02 1 909 85 85 GLY HA2 H 4.118 0.02 2 910 85 85 GLY HA3 H 3.631 0.02 2 911 85 85 GLY C C 174.284 0.1 1 912 85 85 GLY CA C 46.615 0.1 1 913 85 85 GLY N N 105.790 0.1 1 914 86 86 ILE H H 7.458 0.02 1 915 86 86 ILE HA H 3.969 0.02 1 916 86 86 ILE HB H 1.325 0.02 1 917 86 86 ILE HG12 H 1.055 0.02 2 918 86 86 ILE HG13 H 1.025 0.02 2 919 86 86 ILE HG2 H 0.138 0.02 1 920 86 86 ILE HD1 H 0.594 0.02 1 921 86 86 ILE C C 175.218 0.1 1 922 86 86 ILE CA C 60.353 0.1 1 923 86 86 ILE CB C 37.640 0.1 1 924 86 86 ILE CG1 C 28.272 0.1 1 925 86 86 ILE CG2 C 17.913 0.1 1 926 86 86 ILE CD1 C 12.734 0.1 1 927 86 86 ILE N N 121.652 0.1 1 928 87 87 ASP H H 8.253 0.02 1 929 87 87 ASP HA H 4.604 0.02 1 930 87 87 ASP HB2 H 2.706 0.02 2 931 87 87 ASP HB3 H 2.553 0.02 2 932 87 87 ASP C C 175.338 0.1 1 933 87 87 ASP CA C 54.301 0.1 1 934 87 87 ASP CB C 40.620 0.1 1 935 87 87 ASP N N 127.023 0.1 1 936 88 88 ILE H H 7.831 0.02 1 937 88 88 ILE HA H 4.254 0.02 1 938 88 88 ILE HB H 1.904 0.02 1 939 88 88 ILE HG12 H 1.483 0.02 2 940 88 88 ILE HG13 H 1.220 0.02 2 941 88 88 ILE HG2 H 0.945 0.02 1 942 88 88 ILE HD1 H 0.870 0.02 1 943 88 88 ILE C C 175.364 0.1 1 944 88 88 ILE CA C 60.912 0.1 1 945 88 88 ILE CB C 39.197 0.1 1 946 88 88 ILE CG1 C 27.503 0.1 1 947 88 88 ILE CG2 C 18.171 0.1 1 948 88 88 ILE CD1 C 14.029 0.1 1 949 88 88 ILE N N 125.104 0.1 1 950 89 89 LYS H H 7.908 0.02 1 951 89 89 LYS HA H 4.230 0.02 1 952 89 89 LYS HB2 H 1.865 0.02 2 953 89 89 LYS HB3 H 1.779 0.02 2 954 89 89 LYS HG2 H 1.454 0.02 1 955 89 89 LYS HD2 H 1.709 0.02 1 956 89 89 LYS HE2 H 3.045 0.02 1 957 89 89 LYS CA C 58.376 0.1 1 958 89 89 LYS CB C 34.098 0.1 1 959 89 89 LYS CG C 25.035 0.1 1 960 89 89 LYS CD C 29.566 0.1 1 961 89 89 LYS N N 131.647 0.1 1 stop_ save_