data_11073 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of juvenile hormone binding protein from silkworm in complex with JH III ; _BMRB_accession_number 11073 _BMRB_flat_file_name bmr11073.str _Entry_type original _Submission_date 2009-04-27 _Accession_date 2009-05-01 _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 Suzuki Rintaro . . 2 Fujimoto Zui . . 3 Shiotsuki Takahiro . . 4 Momma Mitsuru . . 5 Tase Akira . . 6 Yamazaki Toshimasa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1347 "13C chemical shifts" 1049 "15N chemical shifts" 242 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16021 'NMR assignments of juvenile hormone binding protein in complex with JH III' stop_ _Original_release_date 2009-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for juvenile hormone perception by JHBP in haemolymph' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Suzuki Rintaro . . 2 Fujimoto Zui . . 3 Shiotsuki Takahiro . . 4 Momma Mitsuru . . 5 Tase Akira . . 6 Miyazawa Mitsuhiro . . 7 Yamazaki Toshimasa . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'NMR assignments of juvenile hormone binding protein in complex with JH III' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636950 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Suzuki Rintaro . . 2 Tase Akira . . 3 Fujimoto Zui . . 4 Shiotsuki Takahiro . . 5 Yamazaki Toshimasa . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full . _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 73 _Page_last 76 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'JHBP-JH III complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hJHBP $hJHBP 'JH III' $JH3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hJHBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hJHBP _Molecular_mass 24781.268 _Mol_thiol_state 'free and disulfide bound' _Details ; The numbering in the PDB file and the constraint files are differ. This is because the program Sparky does not accept minus residue numbers. ; ############################## # Polymer residue sequence # ############################## _Residue_count 227 _Mol_residue_sequence ; GSDGDALLKPCKLGDMQCLS SATEQFLEKTSKGIPQYDIW PIDPLVVTSLDVIAPSDAGI VIRFKNLNITGLKNQQISDF QMDTKAKTVLLKTKADLHIV GDIVIELTEQSKSFTGLYTA DTNVIGAVRYGYNLKNDDNG VQHFEVQPETFTCESIGEPK ITLSSDLSSALEKDSGNNSL EPDMEPLKTLRQAAICKIAE ACYISVVHNIRASAKILPAS SFFENLN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 1 ASP 4 2 GLY 5 3 ASP 6 4 ALA 7 5 LEU 8 6 LEU 9 7 LYS 10 8 PRO 11 9 CYS 12 10 LYS 13 11 LEU 14 12 GLY 15 13 ASP 16 14 MET 17 15 GLN 18 16 CYS 19 17 LEU 20 18 SER 21 19 SER 22 20 ALA 23 21 THR 24 22 GLU 25 23 GLN 26 24 PHE 27 25 LEU 28 26 GLU 29 27 LYS 30 28 THR 31 29 SER 32 30 LYS 33 31 GLY 34 32 ILE 35 33 PRO 36 34 GLN 37 35 TYR 38 36 ASP 39 37 ILE 40 38 TRP 41 39 PRO 42 40 ILE 43 41 ASP 44 42 PRO 45 43 LEU 46 44 VAL 47 45 VAL 48 46 THR 49 47 SER 50 48 LEU 51 49 ASP 52 50 VAL 53 51 ILE 54 52 ALA 55 53 PRO 56 54 SER 57 55 ASP 58 56 ALA 59 57 GLY 60 58 ILE 61 59 VAL 62 60 ILE 63 61 ARG 64 62 PHE 65 63 LYS 66 64 ASN 67 65 LEU 68 66 ASN 69 67 ILE 70 68 THR 71 69 GLY 72 70 LEU 73 71 LYS 74 72 ASN 75 73 GLN 76 74 GLN 77 75 ILE 78 76 SER 79 77 ASP 80 78 PHE 81 79 GLN 82 80 MET 83 81 ASP 84 82 THR 85 83 LYS 86 84 ALA 87 85 LYS 88 86 THR 89 87 VAL 90 88 LEU 91 89 LEU 92 90 LYS 93 91 THR 94 92 LYS 95 93 ALA 96 94 ASP 97 95 LEU 98 96 HIS 99 97 ILE 100 98 VAL 101 99 GLY 102 100 ASP 103 101 ILE 104 102 VAL 105 103 ILE 106 104 GLU 107 105 LEU 108 106 THR 109 107 GLU 110 108 GLN 111 109 SER 112 110 LYS 113 111 SER 114 112 PHE 115 113 THR 116 114 GLY 117 115 LEU 118 116 TYR 119 117 THR 120 118 ALA 121 119 ASP 122 120 THR 123 121 ASN 124 122 VAL 125 123 ILE 126 124 GLY 127 125 ALA 128 126 VAL 129 127 ARG 130 128 TYR 131 129 GLY 132 130 TYR 133 131 ASN 134 132 LEU 135 133 LYS 136 134 ASN 137 135 ASP 138 136 ASP 139 137 ASN 140 138 GLY 141 139 VAL 142 140 GLN 143 141 HIS 144 142 PHE 145 143 GLU 146 144 VAL 147 145 GLN 148 146 PRO 149 147 GLU 150 148 THR 151 149 PHE 152 150 THR 153 151 CYS 154 152 GLU 155 153 SER 156 154 ILE 157 155 GLY 158 156 GLU 159 157 PRO 160 158 LYS 161 159 ILE 162 160 THR 163 161 LEU 164 162 SER 165 163 SER 166 164 ASP 167 165 LEU 168 166 SER 169 167 SER 170 168 ALA 171 169 LEU 172 170 GLU 173 171 LYS 174 172 ASP 175 173 SER 176 174 GLY 177 175 ASN 178 176 ASN 179 177 SER 180 178 LEU 181 179 GLU 182 180 PRO 183 181 ASP 184 182 MET 185 183 GLU 186 184 PRO 187 185 LEU 188 186 LYS 189 187 THR 190 188 LEU 191 189 ARG 192 190 GLN 193 191 ALA 194 192 ALA 195 193 ILE 196 194 CYS 197 195 LYS 198 196 ILE 199 197 ALA 200 198 GLU 201 199 ALA 202 200 CYS 203 201 TYR 204 202 ILE 205 203 SER 206 204 VAL 207 205 VAL 208 206 HIS 209 207 ASN 210 208 ILE 211 209 ARG 212 210 ALA 213 211 SER 214 212 ALA 215 213 LYS 216 214 ILE 217 215 LEU 218 216 PRO 219 217 ALA 220 218 SER 221 219 SER 222 220 PHE 223 221 PHE 224 222 GLU 225 223 ASN 226 224 LEU 227 225 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16021 hJHBP 100.00 227 100.00 100.00 1.22e-164 PDB 2RQF "Solution Structure Of Juvenile Hormone Binding Protein From Silkworm In Complex With Jh Iii" 100.00 227 100.00 100.00 1.22e-164 PDB 3A1Z "Crystal Structure Of Juvenile Hormone Binding Protein From S" 100.00 227 100.00 100.00 1.22e-164 PDB 3AOS "Crystal Structure Of Juvenile Hormone Binding Protein From Silkworm In Complex With Jh Ii" 100.00 227 100.00 100.00 1.22e-164 PDB 3AOT "Crystal Structure Of Juvenile Hormone Binding Protein From Silkworm In Its Apo Form" 100.00 227 100.00 100.00 1.22e-164 GB AAF19267 "hemolymph juvenile hormone binding protein precursor [Bombyx mori]" 100.00 243 99.56 99.56 3.71e-164 GB AAF19268 "hemolymph juvenile hormone binding protein precursor [Bombyx mori]" 100.00 243 98.24 99.56 3.10e-163 GB AAP41112 "juvenile hormone binding protein precursor [Bombyx mori]" 100.00 243 98.68 99.56 3.69e-163 REF NP_001037074 "hemolymph juvenile hormone binding protein precursor [Bombyx mori]" 100.00 243 98.24 99.56 3.10e-163 stop_ save_ ############# # Ligands # ############# save_JH3 _Saveframe_category ligand _Mol_type non-polymer _Name_common "JH3 (methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate)" _BMRB_code . _PDB_code JH3 _Molecular_mass 266.376 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 7 14:58:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O2 O2 O . 0 . ? O1 O1 O . 0 . ? CM CM C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7' C7' C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CA CA C . 0 . ? O3 O3 O . 0 . ? CB CB C . 0 . ? CB' CB' C . 0 . ? CC CC C . 0 . ? HM HM H . 0 . ? HMA HMA H . 0 . ? HMB HMB H . 0 . ? H2 H2 H . 0 . ? H3' H3' H . 0 . ? H3'A H3'A H . 0 . ? H3'B H3'B H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H7' H7' H . 0 . ? H7'A H7'A H . 0 . ? H7'B H7'B H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? HA HA H . 0 . ? HB' HB' H . 0 . ? HB'A HB'A H . 0 . ? HB'B HB'B H . 0 . ? HC HC H . 0 . ? HCA HCA H . 0 . ? HCB HCB H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O2 ? ? SING C1 O1 ? ? SING C1 C2 ? ? SING O1 CM ? ? SING CM HM ? ? SING CM HMA ? ? SING CM HMB ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C3' ? ? SING C3 C4 ? ? SING C3' H3' ? ? SING C3' H3'A ? ? SING C3' H3'B ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C5 H5A ? ? DOUB C6 C7 ? ? SING C6 H6 ? ? SING C7 C7' ? ? SING C7 C8 ? ? SING C7' H7' ? ? SING C7' H7'A ? ? SING C7' H7'B ? ? SING C8 C9 ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C9 CA ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING CA O3 ? ? SING CA CB ? ? SING CA HA ? ? SING O3 CB ? ? SING CB CB' ? ? SING CB CC ? ? SING CB' HB' ? ? SING CB' HB'A ? ? SING CB' HB'B ? ? SING CC HC ? ? SING CC HCA ? ? SING CC HCB ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hJHBP Silkworm 7091 Eukaryota Metazoa Bombyx mori 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 $hJHBP 'recombinant technology' . Escherichia coli BL21 pGEX-2T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hJHBP . mM 0.6 1.0 [U-15N] $JH3 . mM 0.6 1.0 'natural abundance' 'sodium phosphate' 45 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_13C_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hJHBP . mM 0.6 1.0 '[U-13C; U-15N]' $JH3 . mM 0.6 1.0 'natural abundance' 'sodium phosphate' 45 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_13C_15N_in_100%_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hJHBP . mM 0.6 1.0 '[U-13C; U-15N]' $JH3 . mM 0.6 1.0 'natural abundance' 'sodium phosphate' 45 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'released at Feb 10, 2006' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DMX750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C_15N_in_100%_D2O save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N save_ save_3D_HCABGCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCABGCO' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_15N-separated_HOHAHA-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated HOHAHA-HSQC' _Sample_label $15N save_ save_3D_15N-separated_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY-HSQC' _Sample_label $15N save_ save_3D_13C/15N-separated_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-separated NOESY-HSQC' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_13C-separated_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY-HSQC' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_13C/13C-separated_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/13C-separated NOESY-HSQC' _Sample_label $13C_15N_in_100%_D2O save_ save_2D_13C-filtered_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-filtered COSY' _Sample_label $13C_15N_in_100%_D2O save_ save_2D_13C-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-filtered NOESY' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_13C-filtered/13C-selected_NOESY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered/13C-selected NOESY-HSQC' _Sample_label $13C_15N_in_100%_D2O save_ ####################### # Sample conditions # ####################### save_pH_6.0_35C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 TSP C 13 'methyl carbons' ppm 0.00 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1 TSP H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1 'ammonium hydroxide' N 15 nitrogen ppm 0.00 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HCABGCO' '3D HCCH-TOCSY' '3D 15N-separated HOHAHA-HSQC' '3D 15N-separated NOESY-HSQC' '3D 13C/15N-separated NOESY-HSQC' '3D 13C-separated NOESY-HSQC' '3D 13C/13C-separated NOESY-HSQC' '2D 13C-filtered NOESY' '3D 13C-filtered/13C-selected NOESY-HSQC' stop_ loop_ _Sample_label $15N $13C_15N_in_100%_D2O $13C_15N stop_ _Sample_conditions_label $pH_6.0_35C _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name hJHBP _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 -2 1 GLY HA2 H 3.910 0.004 2 2 -2 1 GLY HA3 H 3.910 0.004 2 3 -2 1 GLY C C 170.185 . 1 4 -2 1 GLY CA C 43.123 0.070 1 5 -1 2 SER HA H 4.565 0.006 1 6 -1 2 SER HB2 H 3.897 0.003 2 7 -1 2 SER HB3 H 3.864 0.004 2 8 -1 2 SER C C 174.290 0.018 1 9 -1 2 SER CA C 58.045 0.064 1 10 -1 2 SER CB C 63.736 0.045 1 11 1 3 ASP H H 8.550 0.002 1 12 1 3 ASP HA H 4.579 0.010 1 13 1 3 ASP HB2 H 2.686 0.008 2 14 1 3 ASP HB3 H 2.634 0.012 2 15 1 3 ASP C C 176.780 0.002 1 16 1 3 ASP CA C 54.599 0.116 1 17 1 3 ASP CB C 40.834 0.096 1 18 1 3 ASP CG C 177.807 . 1 19 1 3 ASP N N 122.491 0.042 1 20 2 4 GLY H H 8.315 0.003 1 21 2 4 GLY HA2 H 3.874 0.007 2 22 2 4 GLY HA3 H 3.874 0.007 2 23 2 4 GLY C C 173.864 0.010 1 24 2 4 GLY CA C 45.579 0.069 1 25 2 4 GLY N N 108.844 0.036 1 26 3 5 ASP H H 8.009 0.002 1 27 3 5 ASP HA H 4.536 0.006 1 28 3 5 ASP HB2 H 2.632 0.013 2 29 3 5 ASP HB3 H 2.632 0.013 2 30 3 5 ASP C C 175.715 0.004 1 31 3 5 ASP CA C 54.412 0.068 1 32 3 5 ASP CB C 40.961 0.060 1 33 3 5 ASP CG C 179.932 . 1 34 3 5 ASP N N 119.935 0.033 1 35 4 6 ALA H H 7.839 0.002 1 36 4 6 ALA HA H 4.309 0.006 1 37 4 6 ALA HB H 1.357 0.005 1 38 4 6 ALA C C 177.536 0.012 1 39 4 6 ALA CA C 51.918 0.083 1 40 4 6 ALA CB C 19.185 0.092 1 41 4 6 ALA N N 123.035 0.026 1 42 5 7 LEU H H 8.329 0.003 1 43 5 7 LEU HA H 3.986 0.008 1 44 5 7 LEU HB2 H 1.512 0.010 2 45 5 7 LEU HB3 H 1.641 0.006 2 46 5 7 LEU HD1 H 0.754 0.010 2 47 5 7 LEU HD2 H 0.698 0.010 2 48 5 7 LEU HG H 1.718 0.007 1 49 5 7 LEU C C 174.572 0.003 1 50 5 7 LEU CA C 57.225 0.119 1 51 5 7 LEU CB C 42.878 0.103 1 52 5 7 LEU CD1 C 24.416 0.111 2 53 5 7 LEU CD2 C 23.903 0.081 2 54 5 7 LEU CG C 26.911 0.108 1 55 5 7 LEU N N 120.551 0.028 1 56 6 8 LEU H H 7.080 0.002 1 57 6 8 LEU HA H 4.441 0.004 1 58 6 8 LEU HB2 H 1.460 0.004 2 59 6 8 LEU HB3 H 1.121 0.010 2 60 6 8 LEU HD1 H 0.120 0.006 2 61 6 8 LEU HD2 H 0.276 0.013 2 62 6 8 LEU HG H 1.082 0.010 1 63 6 8 LEU C C 174.500 0.004 1 64 6 8 LEU CA C 53.400 0.044 1 65 6 8 LEU CB C 44.696 0.066 1 66 6 8 LEU CD1 C 25.542 0.100 2 67 6 8 LEU CD2 C 25.345 0.085 2 68 6 8 LEU CG C 26.412 0.075 1 69 6 8 LEU N N 112.364 0.033 1 70 7 9 LYS H H 7.231 0.003 1 71 7 9 LYS HA H 4.709 0.010 1 72 7 9 LYS HB2 H 1.716 0.008 2 73 7 9 LYS HB3 H 1.659 0.009 2 74 7 9 LYS HD2 H 1.629 0.012 2 75 7 9 LYS HD3 H 1.629 0.012 2 76 7 9 LYS HE2 H 3.010 0.005 2 77 7 9 LYS HE3 H 2.932 0.005 2 78 7 9 LYS HG2 H 1.358 0.013 2 79 7 9 LYS HG3 H 1.289 0.006 2 80 7 9 LYS C C 172.206 . 1 81 7 9 LYS CA C 52.343 0.096 1 82 7 9 LYS CB C 33.493 0.081 1 83 7 9 LYS CD C 29.122 0.071 1 84 7 9 LYS CG C 23.998 0.077 1 85 7 9 LYS N N 122.033 0.034 1 86 8 10 PRO HA H 4.156 0.010 1 87 8 10 PRO HB2 H 1.898 0.004 2 88 8 10 PRO HB3 H 1.471 0.011 2 89 8 10 PRO HD2 H 3.655 0.011 2 90 8 10 PRO HD3 H 3.580 0.010 2 91 8 10 PRO HG2 H 1.972 0.014 2 92 8 10 PRO HG3 H 1.972 0.014 2 93 8 10 PRO C C 177.604 . 1 94 8 10 PRO CA C 61.669 0.132 1 95 8 10 PRO CB C 32.467 0.129 1 96 8 10 PRO CD C 50.072 0.078 1 97 8 10 PRO CG C 26.871 0.087 1 98 9 11 CYS H H 7.419 0.004 1 99 9 11 CYS HA H 5.332 0.007 1 100 9 11 CYS HB2 H 3.282 0.009 2 101 9 11 CYS HB3 H 2.448 0.008 2 102 9 11 CYS C C 175.643 0.003 1 103 9 11 CYS CA C 51.793 0.072 1 104 9 11 CYS CB C 42.786 0.095 1 105 9 11 CYS N N 115.598 0.036 1 106 10 12 LYS H H 9.479 0.004 1 107 10 12 LYS HA H 4.596 0.008 1 108 10 12 LYS HB2 H 1.874 0.009 2 109 10 12 LYS HB3 H 1.874 0.009 2 110 10 12 LYS HD2 H 1.772 0.009 2 111 10 12 LYS HD3 H 1.772 0.009 2 112 10 12 LYS HE2 H 3.073 0.001 2 113 10 12 LYS HE3 H 3.046 0.006 2 114 10 12 LYS HG2 H 1.701 0.009 2 115 10 12 LYS HG3 H 1.457 0.009 2 116 10 12 LYS C C 177.945 0.011 1 117 10 12 LYS CA C 56.590 0.102 1 118 10 12 LYS CB C 32.639 0.102 1 119 10 12 LYS CD C 29.066 0.092 1 120 10 12 LYS CE C 41.805 0.092 1 121 10 12 LYS CG C 25.745 0.077 1 122 10 12 LYS N N 123.415 0.041 1 123 11 13 LEU H H 9.333 0.005 1 124 11 13 LEU HA H 3.995 0.006 1 125 11 13 LEU HB2 H 1.498 0.011 2 126 11 13 LEU HB3 H 1.498 0.011 2 127 11 13 LEU HD1 H 0.709 0.008 2 128 11 13 LEU HD2 H 0.527 0.006 2 129 11 13 LEU HG H 1.486 0.009 1 130 11 13 LEU C C 178.004 0.018 1 131 11 13 LEU CA C 57.142 0.070 1 132 11 13 LEU CB C 41.245 0.050 1 133 11 13 LEU CD1 C 24.895 0.101 2 134 11 13 LEU CD2 C 24.247 0.157 2 135 11 13 LEU CG C 27.193 0.108 1 136 11 13 LEU N N 126.563 0.038 1 137 12 14 GLY H H 8.865 0.002 1 138 12 14 GLY HA2 H 4.356 0.007 2 139 12 14 GLY HA3 H 3.778 0.005 2 140 12 14 GLY C C 173.407 0.037 1 141 12 14 GLY CA C 45.018 0.064 1 142 12 14 GLY N N 112.990 0.033 1 143 13 15 ASP H H 7.699 0.005 1 144 13 15 ASP HA H 4.889 0.007 1 145 13 15 ASP HB2 H 3.335 0.010 2 146 13 15 ASP HB3 H 2.525 0.009 2 147 13 15 ASP C C 176.618 0.016 1 148 13 15 ASP CA C 52.291 0.050 1 149 13 15 ASP CB C 40.390 0.082 1 150 13 15 ASP CG C 181.092 0.027 1 151 13 15 ASP N N 118.920 0.061 1 152 14 16 MET H H 8.626 0.008 1 153 14 16 MET HA H 4.483 0.009 1 154 14 16 MET HB2 H 2.224 0.007 2 155 14 16 MET HB3 H 2.188 . 2 156 14 16 MET HE H 2.155 0.007 1 157 14 16 MET HG2 H 2.908 0.009 2 158 14 16 MET HG3 H 2.697 0.012 2 159 14 16 MET C C 178.782 0.017 1 160 14 16 MET CA C 56.198 0.103 1 161 14 16 MET CB C 30.998 0.073 1 162 14 16 MET CE C 16.556 0.104 1 163 14 16 MET CG C 32.344 0.071 1 164 14 16 MET N N 126.237 0.029 1 165 15 17 GLN H H 8.307 0.005 1 166 15 17 GLN HA H 4.205 0.007 1 167 15 17 GLN HB2 H 2.237 0.008 2 168 15 17 GLN HB3 H 2.237 0.008 2 169 15 17 GLN HE21 H 7.567 0.008 2 170 15 17 GLN HE22 H 6.873 0.001 2 171 15 17 GLN HG2 H 2.492 0.004 2 172 15 17 GLN HG3 H 2.436 0.004 2 173 15 17 GLN C C 178.596 0.016 1 174 15 17 GLN CA C 59.176 0.099 1 175 15 17 GLN CB C 27.735 0.078 1 176 15 17 GLN CD C 180.151 0.001 1 177 15 17 GLN CG C 34.065 0.096 1 178 15 17 GLN N N 122.308 0.036 1 179 15 17 GLN NE2 N 112.441 0.052 1 180 16 18 CYS H H 8.049 0.003 1 181 16 18 CYS HA H 4.218 0.009 1 182 16 18 CYS HB2 H 3.064 0.007 2 183 16 18 CYS HB3 H 2.925 0.009 2 184 16 18 CYS C C 177.002 0.010 1 185 16 18 CYS CA C 59.976 0.078 1 186 16 18 CYS CB C 37.513 0.082 1 187 16 18 CYS N N 121.261 0.049 1 188 17 19 LEU H H 8.174 0.004 1 189 17 19 LEU HA H 4.003 0.008 1 190 17 19 LEU HB2 H 1.635 0.008 2 191 17 19 LEU HB3 H 1.635 0.008 2 192 17 19 LEU HD1 H 0.546 0.010 2 193 17 19 LEU HD2 H 0.367 0.012 2 194 17 19 LEU HG H 1.382 0.009 1 195 17 19 LEU C C 180.549 0.005 1 196 17 19 LEU CA C 57.739 0.117 1 197 17 19 LEU CB C 42.015 0.098 1 198 17 19 LEU CD1 C 23.536 0.134 2 199 17 19 LEU CD2 C 25.449 0.083 2 200 17 19 LEU CG C 26.873 0.097 1 201 17 19 LEU N N 121.650 0.048 1 202 18 20 SER H H 8.540 0.003 1 203 18 20 SER HA H 4.240 0.006 1 204 18 20 SER HB2 H 4.152 0.002 2 205 18 20 SER HB3 H 4.072 0.007 2 206 18 20 SER C C 176.438 0.039 1 207 18 20 SER CA C 62.651 0.085 1 208 18 20 SER CB C 62.583 0.086 1 209 18 20 SER N N 117.750 0.029 1 210 19 21 SER H H 7.718 0.004 1 211 19 21 SER HA H 4.459 0.007 1 212 19 21 SER HB2 H 4.066 0.010 2 213 19 21 SER HB3 H 4.066 0.010 2 214 19 21 SER C C 176.839 0.005 1 215 19 21 SER CA C 61.472 0.077 1 216 19 21 SER CB C 62.615 0.093 1 217 19 21 SER N N 119.419 0.063 1 218 20 22 ALA H H 9.205 0.005 1 219 20 22 ALA HA H 4.139 0.006 1 220 20 22 ALA HB H 1.566 0.010 1 221 20 22 ALA C C 180.071 0.023 1 222 20 22 ALA CA C 55.110 0.084 1 223 20 22 ALA CB C 18.698 0.092 1 224 20 22 ALA N N 125.661 0.056 1 225 21 23 THR H H 8.340 0.006 1 226 21 23 THR HA H 4.471 0.009 1 227 21 23 THR HB H 3.816 0.012 1 228 21 23 THR HG2 H 1.239 0.009 1 229 21 23 THR C C 174.657 0.017 1 230 21 23 THR CA C 68.306 0.156 1 231 21 23 THR CB C 68.263 0.113 1 232 21 23 THR CG2 C 19.951 0.122 1 233 21 23 THR N N 116.981 0.057 1 234 22 24 GLU H H 7.843 0.004 1 235 22 24 GLU HA H 4.227 0.006 1 236 22 24 GLU HB2 H 2.267 0.012 2 237 22 24 GLU HB3 H 2.267 0.012 2 238 22 24 GLU HG2 H 2.571 0.009 2 239 22 24 GLU HG3 H 2.356 0.010 2 240 22 24 GLU C C 179.322 0.006 1 241 22 24 GLU CA C 59.630 0.100 1 242 22 24 GLU CB C 29.561 0.069 1 243 22 24 GLU CD C 183.349 0.014 1 244 22 24 GLU CG C 35.780 0.075 1 245 22 24 GLU N N 121.352 0.055 1 246 23 25 GLN H H 7.871 0.004 1 247 23 25 GLN HA H 4.181 0.010 1 248 23 25 GLN HB2 H 2.241 0.011 2 249 23 25 GLN HB3 H 2.241 0.011 2 250 23 25 GLN HE21 H 7.011 0.003 2 251 23 25 GLN HE22 H 6.649 0.004 2 252 23 25 GLN HG2 H 2.519 0.011 2 253 23 25 GLN HG3 H 2.379 0.011 2 254 23 25 GLN C C 177.291 0.002 1 255 23 25 GLN CA C 58.815 0.101 1 256 23 25 GLN CB C 28.602 0.111 1 257 23 25 GLN CD C 179.584 0.019 1 258 23 25 GLN CG C 33.518 0.100 1 259 23 25 GLN N N 118.304 0.049 1 260 23 25 GLN NE2 N 110.615 0.031 1 261 24 26 PHE H H 8.749 0.005 1 262 24 26 PHE HA H 4.362 0.009 1 263 24 26 PHE HB2 H 3.235 0.013 2 264 24 26 PHE HB3 H 2.928 0.014 2 265 24 26 PHE HD1 H 6.912 0.012 3 266 24 26 PHE HD2 H 6.912 0.012 3 267 24 26 PHE HE1 H 7.241 0.011 3 268 24 26 PHE HE2 H 7.241 0.011 3 269 24 26 PHE C C 179.971 . 1 270 24 26 PHE CA C 61.785 0.091 1 271 24 26 PHE CB C 40.157 0.089 1 272 24 26 PHE CD1 C 131.536 0.206 3 273 24 26 PHE CD2 C 131.536 0.206 3 274 24 26 PHE CE1 C 131.115 0.120 3 275 24 26 PHE CE2 C 131.115 0.120 3 276 24 26 PHE N N 121.603 0.073 1 277 25 27 LEU H H 9.055 0.007 1 278 25 27 LEU HA H 3.908 0.011 1 279 25 27 LEU HB2 H 2.163 0.015 2 280 25 27 LEU HB3 H 1.465 0.013 2 281 25 27 LEU HD1 H 0.991 0.010 2 282 25 27 LEU HD2 H 0.824 0.010 2 283 25 27 LEU HG H 2.066 0.009 1 284 25 27 LEU C C 178.401 0.020 1 285 25 27 LEU CA C 57.481 0.101 1 286 25 27 LEU CB C 41.485 0.117 1 287 25 27 LEU CD1 C 27.538 0.129 2 288 25 27 LEU CD2 C 22.379 0.092 2 289 25 27 LEU CG C 27.136 0.138 1 290 25 27 LEU N N 120.861 0.031 1 291 26 28 GLU H H 7.947 0.005 1 292 26 28 GLU HA H 4.048 0.007 1 293 26 28 GLU HB2 H 2.241 0.010 2 294 26 28 GLU HB3 H 2.241 0.010 2 295 26 28 GLU HG2 H 2.247 0.033 2 296 26 28 GLU HG3 H 2.337 0.030 2 297 26 28 GLU C C 179.861 0.007 1 298 26 28 GLU CA C 59.817 0.078 1 299 26 28 GLU CB C 28.824 0.106 1 300 26 28 GLU CD C 182.932 0.003 1 301 26 28 GLU CG C 35.460 0.125 1 302 26 28 GLU N N 120.079 0.053 1 303 27 29 LYS H H 8.139 0.004 1 304 27 29 LYS HA H 4.137 0.011 1 305 27 29 LYS HB2 H 1.905 0.013 2 306 27 29 LYS HB3 H 1.905 0.013 2 307 27 29 LYS HD2 H 1.711 0.010 2 308 27 29 LYS HD3 H 1.711 0.010 2 309 27 29 LYS HE2 H 3.006 0.002 2 310 27 29 LYS HE3 H 2.940 0.009 2 311 27 29 LYS HG2 H 1.721 0.008 2 312 27 29 LYS HG3 H 1.584 0.014 2 313 27 29 LYS C C 178.830 0.007 1 314 27 29 LYS CA C 58.306 0.085 1 315 27 29 LYS CB C 33.123 0.072 1 316 27 29 LYS CD C 28.907 0.138 1 317 27 29 LYS CE C 41.885 0.107 1 318 27 29 LYS CG C 25.609 0.107 1 319 27 29 LYS N N 117.019 0.036 1 320 28 30 THR H H 7.795 0.007 1 321 28 30 THR HA H 3.960 0.009 1 322 28 30 THR HB H 4.010 0.013 1 323 28 30 THR HG2 H 0.467 0.006 1 324 28 30 THR C C 176.980 . 1 325 28 30 THR CA C 62.565 0.109 1 326 28 30 THR CB C 70.281 0.075 1 327 28 30 THR CG2 C 21.359 0.094 1 328 28 30 THR N N 106.006 0.043 1 329 29 31 SER H H 7.482 0.003 1 330 29 31 SER HA H 3.968 0.006 1 331 29 31 SER HB2 H 4.394 0.010 2 332 29 31 SER HB3 H 4.394 0.010 2 333 29 31 SER C C 175.510 0.024 1 334 29 31 SER CA C 63.080 0.083 1 335 29 31 SER CB C 62.524 0.104 1 336 29 31 SER N N 117.421 0.035 1 337 30 32 LYS H H 7.938 0.004 1 338 30 32 LYS HA H 4.629 0.007 1 339 30 32 LYS HB2 H 2.136 0.009 2 340 30 32 LYS HB3 H 1.813 0.013 2 341 30 32 LYS HD2 H 1.756 0.012 2 342 30 32 LYS HD3 H 1.756 0.012 2 343 30 32 LYS HE2 H 3.083 0.006 2 344 30 32 LYS HE3 H 3.083 0.006 2 345 30 32 LYS HG2 H 1.569 0.011 2 346 30 32 LYS HG3 H 1.569 0.011 2 347 30 32 LYS C C 177.233 0.019 1 348 30 32 LYS CA C 55.344 0.080 1 349 30 32 LYS CB C 31.762 0.090 1 350 30 32 LYS CD C 28.430 0.100 1 351 30 32 LYS CE C 41.948 0.094 1 352 30 32 LYS CG C 24.768 0.069 1 353 30 32 LYS N N 118.196 0.031 1 354 31 33 GLY H H 7.980 0.005 1 355 31 33 GLY HA2 H 4.224 0.009 2 356 31 33 GLY HA3 H 3.315 0.009 2 357 31 33 GLY C C 172.467 0.001 1 358 31 33 GLY CA C 43.615 0.102 1 359 31 33 GLY N N 109.414 0.020 1 360 32 34 ILE H H 8.330 0.007 1 361 32 34 ILE HA H 4.441 0.010 1 362 32 34 ILE HB H 1.941 0.007 1 363 32 34 ILE HD1 H 0.818 0.009 1 364 32 34 ILE HG12 H 1.119 0.010 2 365 32 34 ILE HG13 H 1.119 0.010 2 366 32 34 ILE HG2 H 0.688 0.008 1 367 32 34 ILE C C 174.389 . 1 368 32 34 ILE CA C 59.883 0.123 1 369 32 34 ILE CB C 40.033 0.072 1 370 32 34 ILE CD1 C 14.423 0.090 1 371 32 34 ILE CG1 C 26.880 0.128 1 372 32 34 ILE CG2 C 18.520 0.089 1 373 32 34 ILE N N 116.729 0.064 1 374 33 35 PRO HA H 4.435 0.009 1 375 33 35 PRO HB2 H 2.044 0.008 2 376 33 35 PRO HB3 H 2.496 0.008 2 377 33 35 PRO HD2 H 3.928 0.008 2 378 33 35 PRO HD3 H 3.630 0.009 2 379 33 35 PRO HG2 H 2.165 0.007 2 380 33 35 PRO HG3 H 2.127 0.008 2 381 33 35 PRO C C 179.597 0.019 1 382 33 35 PRO CA C 65.969 0.081 1 383 33 35 PRO CB C 31.975 0.091 1 384 33 35 PRO CD C 50.771 0.099 1 385 33 35 PRO CG C 27.045 0.083 1 386 34 36 GLN H H 9.341 0.004 1 387 34 36 GLN HA H 4.161 0.011 1 388 34 36 GLN HB2 H 1.902 0.010 2 389 34 36 GLN HB3 H 1.710 0.009 2 390 34 36 GLN HE21 H 7.204 0.001 2 391 34 36 GLN HE22 H 6.762 0.002 2 392 34 36 GLN HG2 H 1.999 0.008 2 393 34 36 GLN HG3 H 1.775 0.007 2 394 34 36 GLN C C 175.997 0.016 1 395 34 36 GLN CA C 58.321 0.093 1 396 34 36 GLN CB C 27.022 0.092 1 397 34 36 GLN CD C 180.217 0.001 1 398 34 36 GLN CG C 32.582 0.099 1 399 34 36 GLN N N 117.664 0.042 1 400 34 36 GLN NE2 N 111.574 0.044 1 401 35 37 TYR H H 7.298 0.004 1 402 35 37 TYR HA H 5.086 0.005 1 403 35 37 TYR HB2 H 3.465 0.010 2 404 35 37 TYR HB3 H 2.527 0.015 2 405 35 37 TYR HD1 H 6.931 0.008 3 406 35 37 TYR HD2 H 6.931 0.008 3 407 35 37 TYR HE1 H 6.817 0.003 3 408 35 37 TYR HE2 H 6.817 0.003 3 409 35 37 TYR C C 174.995 0.016 1 410 35 37 TYR CA C 53.520 0.094 1 411 35 37 TYR CB C 39.374 0.131 1 412 35 37 TYR CD1 C 131.159 0.072 3 413 35 37 TYR CD2 C 131.159 0.072 3 414 35 37 TYR CE1 C 117.915 0.080 3 415 35 37 TYR CE2 C 117.915 0.080 3 416 35 37 TYR N N 116.821 0.049 1 417 36 38 ASP H H 8.286 0.006 1 418 36 38 ASP HA H 4.468 0.008 1 419 36 38 ASP HB2 H 2.510 0.005 2 420 36 38 ASP HB3 H 3.303 0.008 2 421 36 38 ASP C C 173.461 0.019 1 422 36 38 ASP CA C 55.436 0.042 1 423 36 38 ASP CB C 40.402 0.100 1 424 36 38 ASP CG C 181.689 0.013 1 425 36 38 ASP N N 117.985 0.063 1 426 37 39 ILE H H 7.325 0.004 1 427 37 39 ILE HA H 4.211 0.009 1 428 37 39 ILE HB H 1.800 0.009 1 429 37 39 ILE HD1 H 0.873 0.014 1 430 37 39 ILE HG12 H 0.964 0.009 2 431 37 39 ILE HG13 H 1.703 0.011 2 432 37 39 ILE HG2 H 0.812 0.008 1 433 37 39 ILE C C 177.159 . 1 434 37 39 ILE CA C 60.101 0.116 1 435 37 39 ILE CB C 37.698 0.083 1 436 37 39 ILE CD1 C 13.603 0.119 1 437 37 39 ILE CG1 C 28.800 0.135 1 438 37 39 ILE CG2 C 17.451 0.121 1 439 37 39 ILE N N 117.608 0.061 1 440 38 40 TRP H H 10.148 0.004 1 441 38 40 TRP HA H 5.168 0.006 1 442 38 40 TRP HB2 H 3.050 0.013 2 443 38 40 TRP HB3 H 3.323 0.012 2 444 38 40 TRP HD1 H 6.706 0.007 1 445 38 40 TRP HE1 H 9.844 0.003 1 446 38 40 TRP HE3 H 7.431 0.008 1 447 38 40 TRP HH2 H 7.014 0.005 1 448 38 40 TRP HZ2 H 7.105 0.002 1 449 38 40 TRP HZ3 H 6.894 0.007 1 450 38 40 TRP C C 173.559 . 1 451 38 40 TRP CA C 52.992 0.101 1 452 38 40 TRP CB C 28.504 0.077 1 453 38 40 TRP CD1 C 124.107 0.077 1 454 38 40 TRP CE3 C 120.143 0.086 1 455 38 40 TRP CH2 C 124.349 0.035 1 456 38 40 TRP CZ2 C 113.529 0.047 1 457 38 40 TRP CZ3 C 121.095 0.107 1 458 38 40 TRP N N 138.107 0.043 1 459 38 40 TRP NE1 N 128.618 0.042 1 460 39 41 PRO HA H 4.226 0.007 1 461 39 41 PRO HB2 H 2.212 0.010 2 462 39 41 PRO HB3 H 1.925 0.011 2 463 39 41 PRO HD2 H 4.013 0.009 2 464 39 41 PRO HD3 H 3.712 0.006 2 465 39 41 PRO HG2 H 2.021 0.014 2 466 39 41 PRO HG3 H 2.021 0.014 2 467 39 41 PRO C C 177.012 0.006 1 468 39 41 PRO CA C 63.575 0.099 1 469 39 41 PRO CB C 31.613 0.108 1 470 39 41 PRO CD C 50.019 0.116 1 471 39 41 PRO CG C 27.425 0.085 1 472 40 42 ILE H H 7.537 0.005 1 473 40 42 ILE HA H 4.708 0.006 1 474 40 42 ILE HB H 1.956 0.008 1 475 40 42 ILE HD1 H 0.732 0.007 1 476 40 42 ILE HG12 H 1.214 0.009 2 477 40 42 ILE HG13 H 1.214 0.009 2 478 40 42 ILE HG2 H 0.798 0.008 1 479 40 42 ILE C C 174.977 0.017 1 480 40 42 ILE CA C 59.252 0.107 1 481 40 42 ILE CB C 41.547 0.081 1 482 40 42 ILE CD1 C 15.180 0.076 1 483 40 42 ILE CG1 C 27.331 0.091 1 484 40 42 ILE CG2 C 19.307 0.107 1 485 40 42 ILE N N 112.936 0.048 1 486 41 43 ASP H H 7.750 0.005 1 487 41 43 ASP HA H 4.864 0.009 1 488 41 43 ASP HB2 H 2.937 0.008 2 489 41 43 ASP HB3 H 2.369 0.009 2 490 41 43 ASP CA C 52.662 0.078 1 491 41 43 ASP CB C 42.559 0.110 1 492 41 43 ASP CG C 180.321 0.022 1 493 41 43 ASP N N 119.348 0.046 1 494 42 44 PRO HA H 4.930 0.010 1 495 42 44 PRO HB2 H 2.267 0.009 2 496 42 44 PRO HB3 H 1.815 0.010 2 497 42 44 PRO HD2 H 3.645 0.003 2 498 42 44 PRO HD3 H 3.595 0.005 2 499 42 44 PRO HG2 H 2.017 0.007 2 500 42 44 PRO HG3 H 1.871 0.009 2 501 42 44 PRO C C 174.752 0.029 1 502 42 44 PRO CA C 63.283 0.068 1 503 42 44 PRO CB C 34.170 0.073 1 504 42 44 PRO CD C 50.341 0.055 1 505 42 44 PRO CG C 25.513 0.082 1 506 43 45 LEU H H 8.833 0.004 1 507 43 45 LEU HA H 4.471 0.010 1 508 43 45 LEU HB2 H 1.637 0.011 2 509 43 45 LEU HB3 H 1.637 0.011 2 510 43 45 LEU HD1 H 1.095 0.007 2 511 43 45 LEU HD2 H 0.891 0.008 2 512 43 45 LEU HG H 1.500 0.012 1 513 43 45 LEU C C 174.882 0.005 1 514 43 45 LEU CA C 53.906 0.129 1 515 43 45 LEU CB C 43.786 0.097 1 516 43 45 LEU CD1 C 25.344 0.091 2 517 43 45 LEU CD2 C 27.526 0.097 2 518 43 45 LEU CG C 27.653 0.126 1 519 43 45 LEU N N 125.479 0.050 1 520 44 46 VAL H H 8.260 0.004 1 521 44 46 VAL HA H 5.176 0.007 1 522 44 46 VAL HB H 1.792 0.005 1 523 44 46 VAL HG1 H 0.703 0.010 2 524 44 46 VAL HG2 H 0.829 0.007 2 525 44 46 VAL C C 176.328 0.011 1 526 44 46 VAL CA C 60.254 0.078 1 527 44 46 VAL CB C 33.184 0.030 1 528 44 46 VAL CG1 C 20.338 0.083 2 529 44 46 VAL CG2 C 20.717 0.062 2 530 44 46 VAL N N 126.117 0.038 1 531 45 47 VAL H H 8.765 0.006 1 532 45 47 VAL HA H 4.226 0.007 1 533 45 47 VAL HB H 1.847 0.011 1 534 45 47 VAL HG1 H 0.791 0.009 2 535 45 47 VAL HG2 H 0.717 0.012 2 536 45 47 VAL C C 175.737 0.014 1 537 45 47 VAL CA C 60.629 0.102 1 538 45 47 VAL CB C 33.468 0.132 1 539 45 47 VAL CG1 C 21.143 0.098 2 540 45 47 VAL CG2 C 20.390 0.098 2 541 45 47 VAL N N 129.541 0.025 1 542 46 48 THR H H 8.721 0.002 1 543 46 48 THR HA H 3.811 0.004 1 544 46 48 THR HB H 4.134 0.006 1 545 46 48 THR HG2 H 1.258 0.006 1 546 46 48 THR C C 175.728 0.001 1 547 46 48 THR CA C 66.904 0.080 1 548 46 48 THR CB C 68.249 0.101 1 549 46 48 THR CG2 C 22.143 0.091 1 550 46 48 THR N N 122.232 0.021 1 551 47 49 SER H H 7.426 0.003 1 552 47 49 SER HA H 5.103 0.007 1 553 47 49 SER HB2 H 3.721 0.005 2 554 47 49 SER HB3 H 3.854 0.005 2 555 47 49 SER C C 171.935 0.031 1 556 47 49 SER CA C 57.328 0.076 1 557 47 49 SER CB C 64.646 0.082 1 558 47 49 SER N N 113.419 0.044 1 559 48 50 LEU H H 8.215 0.004 1 560 48 50 LEU HA H 4.446 0.006 1 561 48 50 LEU HB2 H 1.552 0.013 2 562 48 50 LEU HB3 H 1.442 0.012 2 563 48 50 LEU HD1 H 0.881 0.009 2 564 48 50 LEU HD2 H 0.603 0.007 2 565 48 50 LEU HG H 1.477 0.011 1 566 48 50 LEU C C 173.180 0.031 1 567 48 50 LEU CA C 55.666 0.093 1 568 48 50 LEU CB C 46.273 0.106 1 569 48 50 LEU CD1 C 24.647 0.119 2 570 48 50 LEU CD2 C 26.451 0.104 2 571 48 50 LEU CG C 27.214 0.119 1 572 48 50 LEU N N 125.955 0.038 1 573 49 51 ASP H H 8.602 0.003 1 574 49 51 ASP HA H 5.697 0.006 1 575 49 51 ASP HB2 H 2.518 0.012 2 576 49 51 ASP HB3 H 2.338 0.011 2 577 49 51 ASP C C 175.322 0.004 1 578 49 51 ASP CA C 52.964 0.077 1 579 49 51 ASP CB C 42.579 0.101 1 580 49 51 ASP CG C 178.886 0.002 1 581 49 51 ASP N N 126.928 0.045 1 582 50 52 VAL H H 9.532 0.006 1 583 50 52 VAL HA H 4.239 0.009 1 584 50 52 VAL HB H 1.972 0.010 1 585 50 52 VAL HG1 H 0.919 0.011 2 586 50 52 VAL HG2 H 0.744 0.011 2 587 50 52 VAL C C 173.255 0.028 1 588 50 52 VAL CA C 61.174 0.086 1 589 50 52 VAL CB C 34.668 0.097 1 590 50 52 VAL CG1 C 21.118 0.108 2 591 50 52 VAL CG2 C 20.525 0.123 2 592 50 52 VAL N N 122.559 0.049 1 593 51 53 ILE H H 8.442 0.003 1 594 51 53 ILE HA H 4.505 0.008 1 595 51 53 ILE HB H 1.780 0.007 1 596 51 53 ILE HD1 H 0.882 0.006 1 597 51 53 ILE HG12 H 1.538 0.008 2 598 51 53 ILE HG13 H 1.197 0.009 2 599 51 53 ILE HG2 H 0.991 0.008 1 600 51 53 ILE C C 175.963 0.009 1 601 51 53 ILE CA C 60.087 0.065 1 602 51 53 ILE CB C 38.602 0.095 1 603 51 53 ILE CD1 C 13.036 0.078 1 604 51 53 ILE CG1 C 28.017 0.062 1 605 51 53 ILE CG2 C 17.736 0.074 1 606 51 53 ILE N N 127.801 0.046 1 607 52 54 ALA H H 8.260 0.006 1 608 52 54 ALA HA H 4.523 0.007 1 609 52 54 ALA HB H 1.483 0.009 1 610 52 54 ALA C C 176.320 . 1 611 52 54 ALA CA C 50.682 0.076 1 612 52 54 ALA CB C 18.232 0.094 1 613 52 54 ALA N N 131.388 0.038 1 614 53 55 PRO HA H 4.417 0.006 1 615 53 55 PRO HB2 H 2.038 0.008 2 616 53 55 PRO HB3 H 2.321 0.007 2 617 53 55 PRO HD2 H 3.854 0.010 2 618 53 55 PRO HD3 H 3.854 0.010 2 619 53 55 PRO HG2 H 2.122 0.010 2 620 53 55 PRO HG3 H 2.122 0.010 2 621 53 55 PRO C C 177.199 0.008 1 622 53 55 PRO CA C 63.863 0.060 1 623 53 55 PRO CB C 31.593 0.070 1 624 53 55 PRO CD C 50.676 0.063 1 625 53 55 PRO CG C 27.484 0.063 1 626 54 56 SER H H 7.970 0.003 1 627 54 56 SER HA H 4.382 0.010 1 628 54 56 SER HB2 H 3.982 0.013 2 629 54 56 SER HB3 H 3.878 0.006 2 630 54 56 SER C C 174.396 0.008 1 631 54 56 SER CA C 58.451 0.074 1 632 54 56 SER CB C 63.368 0.082 1 633 54 56 SER N N 111.865 0.023 1 634 55 57 ASP H H 7.892 0.006 1 635 55 57 ASP HA H 4.509 0.007 1 636 55 57 ASP HB2 H 2.707 0.012 2 637 55 57 ASP HB3 H 2.614 0.011 2 638 55 57 ASP C C 174.774 0.009 1 639 55 57 ASP CA C 54.690 0.070 1 640 55 57 ASP CB C 40.568 0.092 1 641 55 57 ASP CG C 177.767 . 1 642 55 57 ASP N N 120.095 0.038 1 643 56 58 ALA H H 8.077 0.003 1 644 56 58 ALA HA H 4.237 0.005 1 645 56 58 ALA HB H 1.392 0.006 1 646 56 58 ALA C C 177.576 0.005 1 647 56 58 ALA CA C 52.975 0.063 1 648 56 58 ALA CB C 18.660 0.054 1 649 56 58 ALA N N 123.579 0.032 1 650 57 59 GLY H H 8.361 0.004 1 651 57 59 GLY HA2 H 3.798 0.010 2 652 57 59 GLY HA3 H 4.069 0.007 2 653 57 59 GLY C C 174.099 0.006 1 654 57 59 GLY CA C 45.818 0.068 1 655 57 59 GLY N N 105.468 0.024 1 656 58 60 ILE H H 7.768 0.004 1 657 58 60 ILE HA H 4.987 0.007 1 658 58 60 ILE HB H 1.832 0.008 1 659 58 60 ILE HD1 H 0.758 0.010 1 660 58 60 ILE HG12 H 1.508 0.008 2 661 58 60 ILE HG13 H 0.972 0.011 2 662 58 60 ILE HG2 H 0.751 0.008 1 663 58 60 ILE C C 173.851 0.009 1 664 58 60 ILE CA C 60.433 0.088 1 665 58 60 ILE CB C 39.703 0.099 1 666 58 60 ILE CD1 C 13.692 0.103 1 667 58 60 ILE CG1 C 26.971 0.082 1 668 58 60 ILE CG2 C 16.756 0.100 1 669 58 60 ILE N N 121.628 0.043 1 670 59 61 VAL H H 8.722 0.004 1 671 59 61 VAL HA H 4.502 0.008 1 672 59 61 VAL HB H 1.914 0.010 1 673 59 61 VAL HG1 H 0.884 0.010 2 674 59 61 VAL HG2 H 0.743 0.010 2 675 59 61 VAL C C 173.564 0.009 1 676 59 61 VAL CA C 61.139 0.123 1 677 59 61 VAL CB C 34.746 0.082 1 678 59 61 VAL CG1 C 21.173 0.090 2 679 59 61 VAL CG2 C 16.679 0.075 2 680 59 61 VAL N N 127.063 0.025 1 681 60 62 ILE H H 8.961 0.005 1 682 60 62 ILE HA H 4.568 0.007 1 683 60 62 ILE HB H 1.747 0.007 1 684 60 62 ILE HD1 H 0.716 0.010 1 685 60 62 ILE HG12 H 1.303 0.010 2 686 60 62 ILE HG13 H 1.058 0.007 2 687 60 62 ILE HG2 H 0.027 0.005 1 688 60 62 ILE C C 173.873 0.016 1 689 60 62 ILE CA C 59.027 0.074 1 690 60 62 ILE CB C 38.702 0.112 1 691 60 62 ILE CD1 C 13.735 0.112 1 692 60 62 ILE CG1 C 28.345 0.092 1 693 60 62 ILE CG2 C 18.742 0.071 1 694 60 62 ILE N N 127.062 0.039 1 695 61 63 ARG H H 9.114 0.005 1 696 61 63 ARG HA H 5.097 0.012 1 697 61 63 ARG HB2 H 1.679 0.009 2 698 61 63 ARG HB3 H 1.679 0.009 2 699 61 63 ARG HD2 H 3.029 0.011 2 700 61 63 ARG HD3 H 2.873 0.006 2 701 61 63 ARG HE H 7.634 0.002 1 702 61 63 ARG HG2 H 1.449 0.011 2 703 61 63 ARG HG3 H 1.338 0.011 2 704 61 63 ARG C C 175.261 0.010 1 705 61 63 ARG CA C 53.994 0.094 1 706 61 63 ARG CB C 30.784 0.089 1 707 61 63 ARG CD C 43.044 0.103 1 708 61 63 ARG CG C 27.376 0.085 1 709 61 63 ARG N N 125.477 0.044 1 710 61 63 ARG NE N 86.477 0.035 1 711 62 64 PHE H H 9.240 0.005 1 712 62 64 PHE HA H 5.524 0.008 1 713 62 64 PHE HB2 H 3.082 0.012 2 714 62 64 PHE HB3 H 2.713 0.010 2 715 62 64 PHE HD1 H 6.949 0.008 3 716 62 64 PHE HD2 H 6.949 0.008 3 717 62 64 PHE HE1 H 6.267 0.013 3 718 62 64 PHE HE2 H 6.267 0.013 3 719 62 64 PHE HZ H 6.120 0.011 1 720 62 64 PHE C C 176.898 0.010 1 721 62 64 PHE CA C 56.331 0.114 1 722 62 64 PHE CB C 41.533 0.098 1 723 62 64 PHE CD1 C 131.171 0.123 3 724 62 64 PHE CD2 C 131.171 0.123 3 725 62 64 PHE CE1 C 130.346 0.133 3 726 62 64 PHE CE2 C 130.346 0.133 3 727 62 64 PHE CZ C 128.011 0.114 1 728 62 64 PHE N N 121.472 0.038 1 729 63 65 LYS H H 8.935 0.006 1 730 63 65 LYS HA H 5.018 0.006 1 731 63 65 LYS HB2 H 1.856 0.009 2 732 63 65 LYS HB3 H 1.698 0.011 2 733 63 65 LYS HD2 H 1.667 0.013 2 734 63 65 LYS HD3 H 1.667 0.013 2 735 63 65 LYS HE2 H 2.896 0.010 2 736 63 65 LYS HE3 H 2.834 0.006 2 737 63 65 LYS HG2 H 1.390 0.008 2 738 63 65 LYS HG3 H 1.390 0.008 2 739 63 65 LYS C C 174.413 0.035 1 740 63 65 LYS CA C 54.250 0.088 1 741 63 65 LYS CB C 36.634 0.114 1 742 63 65 LYS CD C 28.907 0.109 1 743 63 65 LYS CE C 41.730 0.112 1 744 63 65 LYS CG C 24.887 0.073 1 745 63 65 LYS N N 121.144 0.052 1 746 64 66 ASN H H 8.611 0.003 1 747 64 66 ASN HA H 4.119 0.007 1 748 64 66 ASN HB2 H 2.847 0.010 2 749 64 66 ASN HB3 H 3.009 0.008 2 750 64 66 ASN HD21 H 7.919 0.002 2 751 64 66 ASN HD22 H 6.827 0.002 2 752 64 66 ASN C C 175.047 0.005 1 753 64 66 ASN CA C 53.866 0.063 1 754 64 66 ASN CB C 36.812 0.059 1 755 64 66 ASN CG C 178.397 0.002 1 756 64 66 ASN N N 117.889 0.048 1 757 64 66 ASN ND2 N 115.210 0.037 1 758 65 67 LEU H H 8.111 0.003 1 759 65 67 LEU HA H 4.742 0.006 1 760 65 67 LEU HB2 H 1.805 0.008 2 761 65 67 LEU HB3 H 1.126 0.011 2 762 65 67 LEU HD1 H 0.450 0.006 2 763 65 67 LEU HD2 H 0.406 0.007 2 764 65 67 LEU HG H 1.378 0.011 1 765 65 67 LEU C C 175.904 0.034 1 766 65 67 LEU CA C 54.725 0.092 1 767 65 67 LEU CB C 43.853 0.101 1 768 65 67 LEU CD1 C 23.807 0.088 2 769 65 67 LEU CD2 C 25.912 0.106 2 770 65 67 LEU CG C 26.716 0.119 1 771 65 67 LEU N N 117.599 0.056 1 772 66 68 ASN H H 9.530 0.005 1 773 66 68 ASN HA H 5.273 0.005 1 774 66 68 ASN HB2 H 2.736 0.005 2 775 66 68 ASN HB3 H 2.606 0.006 2 776 66 68 ASN HD21 H 7.043 0.002 2 777 66 68 ASN HD22 H 6.592 0.003 2 778 66 68 ASN C C 174.880 0.035 1 779 66 68 ASN CA C 52.594 0.090 1 780 66 68 ASN CB C 41.564 0.085 1 781 66 68 ASN CG C 176.226 0.006 1 782 66 68 ASN N N 123.331 0.034 1 783 66 68 ASN ND2 N 110.510 0.052 1 784 67 69 ILE H H 9.540 0.006 1 785 67 69 ILE HA H 5.253 0.013 1 786 67 69 ILE HB H 1.919 0.009 1 787 67 69 ILE HD1 H 0.709 0.009 1 788 67 69 ILE HG12 H 1.404 0.010 2 789 67 69 ILE HG13 H 0.909 0.009 2 790 67 69 ILE HG2 H 0.907 0.009 1 791 67 69 ILE C C 176.512 0.035 1 792 67 69 ILE CA C 60.813 0.099 1 793 67 69 ILE CB C 41.186 0.107 1 794 67 69 ILE CD1 C 16.517 0.096 1 795 67 69 ILE CG1 C 29.770 0.121 1 796 67 69 ILE CG2 C 20.297 0.114 1 797 67 69 ILE N N 126.657 0.018 1 798 68 70 THR H H 9.452 0.005 1 799 68 70 THR HA H 5.201 0.008 1 800 68 70 THR HB H 4.369 0.004 1 801 68 70 THR HG2 H 1.323 0.004 1 802 68 70 THR C C 173.362 0.007 1 803 68 70 THR CA C 59.500 0.106 1 804 68 70 THR CB C 71.416 0.077 1 805 68 70 THR CG2 C 22.263 0.055 1 806 68 70 THR N N 121.834 0.046 1 807 69 71 GLY H H 8.646 0.010 1 808 69 71 GLY HA2 H 5.341 0.010 2 809 69 71 GLY HA3 H 3.779 0.010 2 810 69 71 GLY C C 177.495 0.022 1 811 69 71 GLY CA C 45.035 0.076 1 812 69 71 GLY N N 110.131 0.048 1 813 70 72 LEU H H 9.074 0.003 1 814 70 72 LEU HA H 3.882 0.010 1 815 70 72 LEU HB2 H 1.973 0.014 2 816 70 72 LEU HB3 H 1.020 0.012 2 817 70 72 LEU HD1 H 0.894 0.009 2 818 70 72 LEU HD2 H 0.457 0.009 2 819 70 72 LEU HG H 1.659 0.010 1 820 70 72 LEU C C 180.009 0.044 1 821 70 72 LEU CA C 57.473 0.087 1 822 70 72 LEU CB C 41.333 0.102 1 823 70 72 LEU CD1 C 25.405 0.105 2 824 70 72 LEU CD2 C 22.445 0.117 2 825 70 72 LEU CG C 26.743 0.121 1 826 70 72 LEU N N 122.154 0.045 1 827 71 73 LYS H H 10.482 0.004 1 828 71 73 LYS HA H 4.173 0.010 1 829 71 73 LYS HB2 H 1.886 0.011 2 830 71 73 LYS HB3 H 1.594 0.010 2 831 71 73 LYS HD2 H 1.646 0.012 2 832 71 73 LYS HD3 H 1.646 0.012 2 833 71 73 LYS HE2 H 3.002 0.005 2 834 71 73 LYS HE3 H 2.953 0.013 2 835 71 73 LYS HG2 H 1.585 0.007 2 836 71 73 LYS HG3 H 1.164 0.007 2 837 71 73 LYS C C 174.801 0.019 1 838 71 73 LYS CA C 58.517 0.099 1 839 71 73 LYS CB C 31.467 0.112 1 840 71 73 LYS CD C 29.508 0.112 1 841 71 73 LYS CE C 41.742 0.114 1 842 71 73 LYS CG C 23.680 0.075 1 843 71 73 LYS N N 120.847 0.028 1 844 72 74 ASN H H 7.510 0.004 1 845 72 74 ASN HA H 5.105 0.007 1 846 72 74 ASN HB2 H 3.217 0.008 2 847 72 74 ASN HB3 H 2.669 0.009 2 848 72 74 ASN HD21 H 7.702 0.005 2 849 72 74 ASN HD22 H 6.903 0.007 2 850 72 74 ASN C C 174.889 0.001 1 851 72 74 ASN CA C 52.046 0.068 1 852 72 74 ASN CB C 39.263 0.076 1 853 72 74 ASN CG C 177.070 0.006 1 854 72 74 ASN N N 115.416 0.038 1 855 72 74 ASN ND2 N 112.679 0.054 1 856 73 75 GLN H H 6.917 0.005 1 857 73 75 GLN HA H 4.712 0.009 1 858 73 75 GLN HB2 H 2.011 0.008 2 859 73 75 GLN HB3 H 1.863 0.009 2 860 73 75 GLN HE22 H 7.884 0.005 2 861 73 75 GLN HG2 H 2.227 0.006 2 862 73 75 GLN HG3 H 2.227 0.006 2 863 73 75 GLN C C 173.411 0.019 1 864 73 75 GLN CA C 56.396 0.085 1 865 73 75 GLN CB C 32.204 0.086 1 866 73 75 GLN CD C 178.525 . 1 867 73 75 GLN CG C 34.959 0.103 1 868 73 75 GLN N N 118.054 0.044 1 869 73 75 GLN NE2 N 104.807 0.062 1 870 74 76 GLN H H 8.650 0.005 1 871 74 76 GLN HA H 4.824 0.007 1 872 74 76 GLN HB2 H 2.139 0.013 2 873 74 76 GLN HB3 H 1.858 0.008 2 874 74 76 GLN HE21 H 7.506 0.001 2 875 74 76 GLN HE22 H 6.859 0.005 2 876 74 76 GLN HG2 H 2.444 0.007 2 877 74 76 GLN HG3 H 2.444 0.007 2 878 74 76 GLN C C 176.168 0.017 1 879 74 76 GLN CA C 52.930 0.090 1 880 74 76 GLN CB C 32.151 0.065 1 881 74 76 GLN CD C 180.512 . 1 882 74 76 GLN CG C 33.784 0.088 1 883 74 76 GLN N N 117.971 0.027 1 884 74 76 GLN NE2 N 113.088 0.028 1 885 75 77 ILE H H 9.347 0.002 1 886 75 77 ILE HA H 4.075 0.008 1 887 75 77 ILE HB H 1.944 0.006 1 888 75 77 ILE HD1 H 0.816 0.008 1 889 75 77 ILE HG12 H 1.633 0.011 2 890 75 77 ILE HG13 H 1.227 0.011 2 891 75 77 ILE HG2 H 0.879 0.011 1 892 75 77 ILE C C 175.651 0.011 1 893 75 77 ILE CA C 62.256 0.084 1 894 75 77 ILE CB C 37.311 0.071 1 895 75 77 ILE CD1 C 11.585 0.104 1 896 75 77 ILE CG1 C 27.622 0.122 1 897 75 77 ILE CG2 C 17.574 0.069 1 898 75 77 ILE N N 123.244 0.041 1 899 76 78 SER H H 9.219 0.006 1 900 76 78 SER HA H 4.621 0.005 1 901 76 78 SER HB2 H 3.628 0.006 2 902 76 78 SER HB3 H 3.539 0.006 2 903 76 78 SER C C 174.387 0.018 1 904 76 78 SER CA C 58.889 0.112 1 905 76 78 SER CB C 64.213 0.088 1 906 76 78 SER N N 125.048 0.055 1 907 77 79 ASP H H 8.054 0.004 1 908 77 79 ASP HA H 4.780 0.006 1 909 77 79 ASP HB2 H 2.692 0.007 2 910 77 79 ASP HB3 H 2.228 0.008 2 911 77 79 ASP C C 173.380 0.019 1 912 77 79 ASP CA C 54.205 0.108 1 913 77 79 ASP CB C 44.042 0.074 1 914 77 79 ASP CG C 178.599 0.003 1 915 77 79 ASP N N 118.405 0.028 1 916 78 80 PHE H H 8.379 0.005 1 917 78 80 PHE HA H 5.359 0.006 1 918 78 80 PHE HB2 H 3.020 0.014 2 919 78 80 PHE HB3 H 2.735 0.009 2 920 78 80 PHE HD1 H 7.176 0.011 3 921 78 80 PHE HD2 H 7.176 0.011 3 922 78 80 PHE C C 173.208 0.004 1 923 78 80 PHE CA C 57.132 0.084 1 924 78 80 PHE CB C 41.990 0.114 1 925 78 80 PHE CD1 C 131.631 0.140 3 926 78 80 PHE CD2 C 131.631 0.140 3 927 78 80 PHE N N 123.861 0.062 1 928 79 81 GLN H H 8.627 0.004 1 929 79 81 GLN HA H 4.290 0.007 1 930 79 81 GLN HB2 H 1.877 0.007 2 931 79 81 GLN HB3 H 1.617 0.009 2 932 79 81 GLN HE21 H 8.061 0.002 2 933 79 81 GLN HE22 H 6.586 0.002 2 934 79 81 GLN HG2 H 2.162 0.006 2 935 79 81 GLN HG3 H 2.162 0.006 2 936 79 81 GLN C C 173.079 0.001 1 937 79 81 GLN CA C 53.617 0.122 1 938 79 81 GLN CB C 31.203 0.088 1 939 79 81 GLN CD C 179.859 . 1 940 79 81 GLN CG C 32.484 0.081 1 941 79 81 GLN N N 126.216 0.026 1 942 79 81 GLN NE2 N 113.422 0.049 1 943 80 82 MET H H 8.462 0.005 1 944 80 82 MET HA H 4.810 0.010 1 945 80 82 MET HB2 H 2.160 0.008 2 946 80 82 MET HB3 H 1.256 0.013 2 947 80 82 MET HE H 1.403 0.009 1 948 80 82 MET HG2 H 1.938 0.013 2 949 80 82 MET HG3 H 1.758 0.007 2 950 80 82 MET C C 172.958 0.003 1 951 80 82 MET CA C 54.089 0.116 1 952 80 82 MET CB C 35.169 0.110 1 953 80 82 MET CE C 17.553 0.104 1 954 80 82 MET CG C 31.873 0.115 1 955 80 82 MET N N 126.801 0.034 1 956 81 83 ASP H H 8.567 0.007 1 957 81 83 ASP HA H 4.864 0.007 1 958 81 83 ASP HB2 H 3.111 0.007 2 959 81 83 ASP HB3 H 2.324 0.009 2 960 81 83 ASP C C 177.706 0.006 1 961 81 83 ASP CA C 51.940 0.087 1 962 81 83 ASP CB C 41.576 0.080 1 963 81 83 ASP CG C 180.499 0.003 1 964 81 83 ASP N N 127.837 0.039 1 965 82 84 THR H H 8.534 0.005 1 966 82 84 THR HA H 4.643 0.010 1 967 82 84 THR HB H 4.505 0.006 1 968 82 84 THR HG2 H 1.221 0.009 1 969 82 84 THR C C 175.536 0.018 1 970 82 84 THR CA C 62.393 0.074 1 971 82 84 THR CB C 68.348 0.072 1 972 82 84 THR CG2 C 21.843 0.105 1 973 82 84 THR N N 114.935 0.028 1 974 83 85 LYS H H 8.399 0.003 1 975 83 85 LYS HA H 4.335 0.006 1 976 83 85 LYS HB2 H 1.929 0.006 2 977 83 85 LYS HB3 H 1.929 0.006 2 978 83 85 LYS HD2 H 1.689 0.008 2 979 83 85 LYS HD3 H 1.689 0.008 2 980 83 85 LYS HE2 H 2.975 0.008 2 981 83 85 LYS HE3 H 2.975 0.008 2 982 83 85 LYS HG2 H 1.473 0.009 2 983 83 85 LYS HG3 H 1.375 0.008 2 984 83 85 LYS C C 177.349 0.009 1 985 83 85 LYS CA C 57.857 0.066 1 986 83 85 LYS CB C 32.034 0.096 1 987 83 85 LYS CD C 28.645 0.111 1 988 83 85 LYS CE C 41.711 0.117 1 989 83 85 LYS CG C 24.717 0.090 1 990 83 85 LYS N N 123.715 0.029 1 991 84 86 ALA H H 7.891 0.005 1 992 84 86 ALA HA H 4.042 0.005 1 993 84 86 ALA HB H 1.216 0.010 1 994 84 86 ALA C C 176.646 0.002 1 995 84 86 ALA CA C 52.165 0.088 1 996 84 86 ALA CB C 19.168 0.065 1 997 84 86 ALA N N 121.794 0.054 1 998 85 87 LYS H H 7.720 0.006 1 999 85 87 LYS HA H 3.479 0.006 1 1000 85 87 LYS HB2 H 1.523 0.010 2 1001 85 87 LYS HB3 H 1.622 0.013 2 1002 85 87 LYS HD2 H 1.874 0.014 2 1003 85 87 LYS HD3 H 0.563 0.014 2 1004 85 87 LYS HE2 H 3.095 0.007 2 1005 85 87 LYS HE3 H 3.065 0.008 2 1006 85 87 LYS HG2 H 0.915 0.008 2 1007 85 87 LYS HG3 H 1.072 0.010 2 1008 85 87 LYS C C 174.891 0.004 1 1009 85 87 LYS CA C 57.164 0.091 1 1010 85 87 LYS CB C 29.148 0.097 1 1011 85 87 LYS CD C 27.138 0.115 1 1012 85 87 LYS CE C 41.984 0.091 1 1013 85 87 LYS CG C 24.741 0.112 1 1014 85 87 LYS N N 114.299 0.037 1 1015 86 88 THR H H 7.776 0.004 1 1016 86 88 THR HA H 4.916 0.010 1 1017 86 88 THR HB H 4.002 0.007 1 1018 86 88 THR HG2 H 0.916 0.006 1 1019 86 88 THR C C 172.722 0.003 1 1020 86 88 THR CA C 59.453 0.050 1 1021 86 88 THR CB C 72.132 0.065 1 1022 86 88 THR CG2 C 21.011 0.112 1 1023 86 88 THR N N 108.216 0.049 1 1024 87 89 VAL H H 8.758 0.005 1 1025 87 89 VAL HA H 4.232 0.009 1 1026 87 89 VAL HB H 0.798 0.012 1 1027 87 89 VAL HG1 H 0.647 0.012 2 1028 87 89 VAL HG2 H 0.478 0.013 2 1029 87 89 VAL C C 173.884 0.041 1 1030 87 89 VAL CA C 61.227 0.064 1 1031 87 89 VAL CB C 35.219 0.083 1 1032 87 89 VAL CG1 C 22.263 0.097 2 1033 87 89 VAL CG2 C 21.951 0.132 2 1034 87 89 VAL N N 122.288 0.040 1 1035 88 90 LEU H H 8.146 0.006 1 1036 88 90 LEU HA H 4.880 0.010 1 1037 88 90 LEU HB2 H 1.320 0.012 2 1038 88 90 LEU HB3 H 1.464 0.009 2 1039 88 90 LEU HD1 H 0.679 0.006 2 1040 88 90 LEU HD2 H 0.688 0.007 2 1041 88 90 LEU HG H 1.258 0.010 1 1042 88 90 LEU C C 173.320 0.047 1 1043 88 90 LEU CA C 53.697 0.088 1 1044 88 90 LEU CB C 44.337 0.100 1 1045 88 90 LEU CD1 C 25.005 0.118 2 1046 88 90 LEU CD2 C 23.743 0.124 2 1047 88 90 LEU CG C 27.752 0.106 1 1048 88 90 LEU N N 128.628 0.037 1 1049 89 91 LEU H H 8.990 0.005 1 1050 89 91 LEU HA H 5.106 0.016 1 1051 89 91 LEU HB2 H 1.939 0.008 2 1052 89 91 LEU HB3 H 1.405 0.014 2 1053 89 91 LEU HD1 H 1.091 0.009 2 1054 89 91 LEU HD2 H 0.866 0.016 2 1055 89 91 LEU C C 173.314 0.046 1 1056 89 91 LEU CA C 53.756 0.105 1 1057 89 91 LEU CB C 45.233 0.087 1 1058 89 91 LEU CD1 C 23.903 0.181 2 1059 89 91 LEU CD2 C 25.225 0.128 2 1060 89 91 LEU N N 127.999 0.034 1 1061 90 92 LYS H H 8.976 0.007 1 1062 90 92 LYS HA H 5.881 0.011 1 1063 90 92 LYS HB2 H 1.642 0.011 2 1064 90 92 LYS HB3 H 1.642 0.011 2 1065 90 92 LYS HD2 H 1.577 0.010 2 1066 90 92 LYS HD3 H 1.577 0.010 2 1067 90 92 LYS HE2 H 2.739 0.007 2 1068 90 92 LYS HE3 H 2.678 0.008 2 1069 90 92 LYS HG2 H 1.268 0.010 2 1070 90 92 LYS HG3 H 1.208 0.012 2 1071 90 92 LYS C C 176.683 0.025 1 1072 90 92 LYS CA C 54.310 0.087 1 1073 90 92 LYS CB C 35.290 0.072 1 1074 90 92 LYS CD C 29.395 0.101 1 1075 90 92 LYS CE C 41.463 0.093 1 1076 90 92 LYS CG C 25.015 0.092 1 1077 90 92 LYS N N 126.107 0.058 1 1078 91 93 THR H H 9.049 0.005 1 1079 91 93 THR HA H 5.521 0.011 1 1080 91 93 THR HB H 4.294 0.007 1 1081 91 93 THR HG2 H 1.220 0.011 1 1082 91 93 THR C C 170.519 0.031 1 1083 91 93 THR CA C 58.218 0.113 1 1084 91 93 THR CB C 72.095 0.112 1 1085 91 93 THR CG2 C 21.435 0.142 1 1086 91 93 THR N N 115.324 0.031 1 1087 92 94 LYS H H 8.866 0.006 1 1088 92 94 LYS HA H 5.678 0.009 1 1089 92 94 LYS HB2 H 1.751 0.008 2 1090 92 94 LYS HB3 H 1.685 0.008 2 1091 92 94 LYS HD2 H 1.622 0.009 2 1092 92 94 LYS HD3 H 1.622 0.009 2 1093 92 94 LYS HE2 H 2.892 0.011 2 1094 92 94 LYS HE3 H 2.892 0.011 2 1095 92 94 LYS HG2 H 1.447 0.009 2 1096 92 94 LYS HG3 H 1.344 0.013 2 1097 92 94 LYS C C 175.680 0.034 1 1098 92 94 LYS CA C 53.550 0.120 1 1099 92 94 LYS CB C 36.214 0.097 1 1100 92 94 LYS CD C 29.513 0.085 1 1101 92 94 LYS CE C 41.655 0.129 1 1102 92 94 LYS CG C 24.452 0.104 1 1103 92 94 LYS N N 118.875 0.056 1 1104 93 95 ALA H H 8.985 0.004 1 1105 93 95 ALA HA H 4.752 0.006 1 1106 93 95 ALA HB H 1.130 0.008 1 1107 93 95 ALA C C 174.307 . 1 1108 93 95 ALA CA C 50.872 0.095 1 1109 93 95 ALA CB C 22.247 0.099 1 1110 93 95 ALA N N 126.175 0.045 1 1111 94 96 ASP H H 8.870 0.004 1 1112 94 96 ASP HA H 5.181 0.012 1 1113 94 96 ASP HB2 H 2.650 0.010 2 1114 94 96 ASP HB3 H 2.570 0.003 2 1115 94 96 ASP C C 175.067 0.037 1 1116 94 96 ASP CA C 53.652 0.082 1 1117 94 96 ASP CB C 40.919 0.104 1 1118 94 96 ASP CG C 180.367 0.029 1 1119 94 96 ASP N N 123.657 0.047 1 1120 95 97 LEU H H 8.967 0.003 1 1121 95 97 LEU HA H 5.272 0.008 1 1122 95 97 LEU HB2 H 1.727 0.013 2 1123 95 97 LEU HB3 H 1.146 0.013 2 1124 95 97 LEU HD1 H 0.757 0.007 2 1125 95 97 LEU HD2 H 0.573 0.006 2 1126 95 97 LEU HG H 1.672 0.013 1 1127 95 97 LEU C C 175.831 0.036 1 1128 95 97 LEU CA C 53.324 0.081 1 1129 95 97 LEU CB C 44.604 0.085 1 1130 95 97 LEU CD1 C 25.060 0.107 2 1131 95 97 LEU CD2 C 22.385 0.101 2 1132 95 97 LEU CG C 26.367 0.118 1 1133 95 97 LEU N N 122.619 0.040 1 1134 96 98 HIS H H 8.741 0.007 1 1135 96 98 HIS HA H 5.535 0.009 1 1136 96 98 HIS HB2 H 3.507 0.010 2 1137 96 98 HIS HB3 H 2.957 0.009 2 1138 96 98 HIS HD2 H 7.298 0.007 1 1139 96 98 HIS HE1 H 8.425 0.013 1 1140 96 98 HIS C C 173.443 0.048 1 1141 96 98 HIS CA C 54.893 0.077 1 1142 96 98 HIS CB C 29.550 0.103 1 1143 96 98 HIS CD2 C 119.760 0.067 1 1144 96 98 HIS CE1 C 135.824 0.088 1 1145 96 98 HIS N N 121.735 0.040 1 1146 97 99 ILE H H 9.138 0.005 1 1147 97 99 ILE HA H 4.624 0.016 1 1148 97 99 ILE HB H 1.749 0.009 1 1149 97 99 ILE HD1 H 0.758 0.010 1 1150 97 99 ILE HG12 H 1.501 0.004 2 1151 97 99 ILE HG13 H 0.955 0.011 2 1152 97 99 ILE HG2 H 0.788 0.012 1 1153 97 99 ILE C C 173.724 . 1 1154 97 99 ILE CA C 60.317 0.104 1 1155 97 99 ILE CB C 41.535 0.102 1 1156 97 99 ILE CD1 C 13.945 0.104 1 1157 97 99 ILE CG1 C 27.911 0.089 1 1158 97 99 ILE CG2 C 18.653 0.079 1 1159 97 99 ILE N N 128.652 0.035 1 1160 98 100 VAL H H 8.468 0.005 1 1161 98 100 VAL HA H 5.488 0.008 1 1162 98 100 VAL HB H 2.057 0.010 1 1163 98 100 VAL HG1 H 1.062 0.009 2 1164 98 100 VAL HG2 H 0.991 0.007 2 1165 98 100 VAL C C 175.498 0.029 1 1166 98 100 VAL CA C 59.855 0.186 1 1167 98 100 VAL CB C 35.586 0.104 1 1168 98 100 VAL CG1 C 20.510 0.117 2 1169 98 100 VAL CG2 C 21.269 0.061 2 1170 98 100 VAL N N 124.373 0.043 1 1171 99 101 GLY H H 9.172 0.004 1 1172 99 101 GLY HA2 H 4.636 0.010 2 1173 99 101 GLY HA3 H 3.973 0.009 2 1174 99 101 GLY C C 170.832 0.028 1 1175 99 101 GLY CA C 46.212 0.089 1 1176 99 101 GLY N N 111.859 0.037 1 1177 100 102 ASP H H 8.140 0.004 1 1178 100 102 ASP HA H 5.124 0.007 1 1179 100 102 ASP HB2 H 2.766 0.009 2 1180 100 102 ASP HB3 H 2.766 0.009 2 1181 100 102 ASP C C 175.005 0.032 1 1182 100 102 ASP CA C 55.073 0.099 1 1183 100 102 ASP CB C 42.027 0.075 1 1184 100 102 ASP CG C 175.970 . 1 1185 100 102 ASP N N 120.746 0.038 1 1186 101 103 ILE H H 8.718 0.004 1 1187 101 103 ILE HA H 5.263 0.009 1 1188 101 103 ILE HB H 1.427 0.004 1 1189 101 103 ILE HD1 H 0.440 0.006 1 1190 101 103 ILE HG12 H 0.606 0.013 2 1191 101 103 ILE HG13 H 0.813 0.013 2 1192 101 103 ILE HG2 H 0.619 0.010 1 1193 101 103 ILE C C 172.909 0.056 1 1194 101 103 ILE CA C 58.579 0.092 1 1195 101 103 ILE CB C 42.588 0.110 1 1196 101 103 ILE CD1 C 15.617 0.096 1 1197 101 103 ILE CG1 C 28.097 0.101 1 1198 101 103 ILE CG2 C 16.271 0.087 1 1199 101 103 ILE N N 118.989 0.033 1 1200 102 104 VAL H H 8.646 0.004 1 1201 102 104 VAL HA H 4.776 0.008 1 1202 102 104 VAL HB H 1.885 0.009 1 1203 102 104 VAL HG1 H 0.916 0.007 2 1204 102 104 VAL HG2 H 0.838 0.002 2 1205 102 104 VAL C C 174.829 0.045 1 1206 102 104 VAL CA C 60.877 0.109 1 1207 102 104 VAL CB C 34.867 0.118 1 1208 102 104 VAL CG1 C 20.719 0.104 2 1209 102 104 VAL CG2 C 20.719 0.104 2 1210 102 104 VAL N N 127.433 0.030 1 1211 103 105 ILE H H 9.310 0.005 1 1212 103 105 ILE HA H 4.514 0.006 1 1213 103 105 ILE HB H 1.849 0.008 1 1214 103 105 ILE HD1 H 0.796 0.010 1 1215 103 105 ILE HG12 H 1.547 0.012 2 1216 103 105 ILE HG13 H 1.547 0.012 2 1217 103 105 ILE HG2 H 0.753 0.009 1 1218 103 105 ILE C C 174.045 0.006 1 1219 103 105 ILE CA C 60.224 0.088 1 1220 103 105 ILE CB C 39.946 0.117 1 1221 103 105 ILE CD1 C 14.897 0.110 1 1222 103 105 ILE CG2 C 16.698 0.089 1 1223 103 105 ILE N N 126.464 0.034 1 1224 104 106 GLU H H 9.410 0.004 1 1225 104 106 GLU HA H 4.827 0.007 1 1226 104 106 GLU HB2 H 2.217 0.007 2 1227 104 106 GLU HB3 H 1.927 0.009 2 1228 104 106 GLU HG2 H 2.072 0.008 2 1229 104 106 GLU HG3 H 1.925 0.007 2 1230 104 106 GLU C C 174.579 0.035 1 1231 104 106 GLU CA C 54.825 0.096 1 1232 104 106 GLU CB C 31.535 0.138 1 1233 104 106 GLU CD C 182.912 0.001 1 1234 104 106 GLU CG C 35.918 0.100 1 1235 104 106 GLU N N 127.602 0.055 1 1236 105 107 LEU H H 8.452 0.003 1 1237 105 107 LEU HA H 5.083 0.008 1 1238 105 107 LEU HB2 H 1.784 0.001 2 1239 105 107 LEU HB3 H 1.720 0.011 2 1240 105 107 LEU HD1 H 0.945 0.006 2 1241 105 107 LEU HD2 H 0.876 0.009 2 1242 105 107 LEU HG H 1.666 0.013 1 1243 105 107 LEU C C 178.088 0.009 1 1244 105 107 LEU CA C 53.051 0.078 1 1245 105 107 LEU CB C 39.814 0.104 1 1246 105 107 LEU CD1 C 25.671 0.093 2 1247 105 107 LEU CD2 C 24.489 0.104 2 1248 105 107 LEU CG C 27.639 0.102 1 1249 105 107 LEU N N 125.731 0.038 1 1250 106 108 THR H H 8.101 0.004 1 1251 106 108 THR HA H 3.953 0.007 1 1252 106 108 THR HB H 4.124 0.009 1 1253 106 108 THR HG2 H 1.221 0.009 1 1254 106 108 THR C C 177.472 0.016 1 1255 106 108 THR CA C 65.855 0.077 1 1256 106 108 THR CB C 68.423 0.088 1 1257 106 108 THR CG2 C 21.756 0.073 1 1258 106 108 THR N N 116.994 0.060 1 1259 107 109 GLU H H 9.021 0.002 1 1260 107 109 GLU HA H 4.190 0.006 1 1261 107 109 GLU HB2 H 2.140 0.009 2 1262 107 109 GLU HB3 H 2.035 0.007 2 1263 107 109 GLU HG2 H 2.371 0.008 2 1264 107 109 GLU HG3 H 2.264 0.005 2 1265 107 109 GLU C C 177.245 0.002 1 1266 107 109 GLU CA C 58.249 0.086 1 1267 107 109 GLU CB C 29.067 0.092 1 1268 107 109 GLU CD C 183.138 0.003 1 1269 107 109 GLU CG C 36.196 0.086 1 1270 107 109 GLU N N 121.341 0.028 1 1271 108 110 GLN H H 7.410 0.003 1 1272 108 110 GLN HA H 4.444 0.006 1 1273 108 110 GLN HB2 H 2.355 0.009 2 1274 108 110 GLN HB3 H 1.746 0.009 2 1275 108 110 GLN HE21 H 7.580 0.002 2 1276 108 110 GLN HE22 H 6.983 0.002 2 1277 108 110 GLN HG2 H 2.352 0.010 2 1278 108 110 GLN HG3 H 2.352 0.010 2 1279 108 110 GLN C C 174.663 0.014 1 1280 108 110 GLN CA C 55.232 0.083 1 1281 108 110 GLN CB C 29.968 0.115 1 1282 108 110 GLN CD C 179.473 . 1 1283 108 110 GLN CG C 33.952 0.103 1 1284 108 110 GLN N N 114.613 0.042 1 1285 108 110 GLN NE2 N 112.599 0.044 1 1286 109 111 SER H H 7.800 0.004 1 1287 109 111 SER HA H 3.991 0.006 1 1288 109 111 SER HB2 H 4.046 0.004 2 1289 109 111 SER HB3 H 3.901 0.006 2 1290 109 111 SER C C 173.366 0.014 1 1291 109 111 SER CA C 58.280 0.105 1 1292 109 111 SER CB C 61.303 0.087 1 1293 109 111 SER N N 113.100 0.032 1 1294 110 112 LYS H H 7.214 0.003 1 1295 110 112 LYS HA H 4.561 0.008 1 1296 110 112 LYS HB2 H 1.495 0.009 2 1297 110 112 LYS HB3 H 1.435 0.008 2 1298 110 112 LYS HD2 H 1.768 0.012 2 1299 110 112 LYS HD3 H 1.603 0.007 2 1300 110 112 LYS HE2 H 2.961 0.008 2 1301 110 112 LYS HE3 H 2.961 0.008 2 1302 110 112 LYS HG2 H 1.311 0.005 2 1303 110 112 LYS HG3 H 1.228 0.012 2 1304 110 112 LYS C C 174.688 0.013 1 1305 110 112 LYS CA C 54.413 0.061 1 1306 110 112 LYS CB C 36.924 0.063 1 1307 110 112 LYS CD C 29.570 0.093 1 1308 110 112 LYS CE C 41.804 0.123 1 1309 110 112 LYS CG C 24.656 0.094 1 1310 110 112 LYS N N 116.963 0.033 1 1311 111 113 SER H H 7.882 0.004 1 1312 111 113 SER HA H 5.331 0.007 1 1313 111 113 SER HB2 H 3.532 0.005 2 1314 111 113 SER HB3 H 3.478 0.005 2 1315 111 113 SER C C 172.212 0.008 1 1316 111 113 SER CA C 56.509 0.067 1 1317 111 113 SER CB C 65.387 0.077 1 1318 111 113 SER N N 115.947 0.018 1 1319 112 114 PHE H H 8.879 0.005 1 1320 112 114 PHE HA H 4.990 0.008 1 1321 112 114 PHE HB2 H 3.112 0.007 2 1322 112 114 PHE HB3 H 2.525 0.009 2 1323 112 114 PHE HD1 H 7.106 0.007 3 1324 112 114 PHE HD2 H 7.106 0.007 3 1325 112 114 PHE HE1 H 7.150 0.005 3 1326 112 114 PHE HE2 H 7.150 0.005 3 1327 112 114 PHE HZ H 7.175 0.010 1 1328 112 114 PHE C C 174.480 0.016 1 1329 112 114 PHE CA C 55.807 0.117 1 1330 112 114 PHE CB C 42.820 0.130 1 1331 112 114 PHE CD1 C 131.868 0.112 3 1332 112 114 PHE CD2 C 131.868 0.112 3 1333 112 114 PHE CE1 C 130.605 0.126 3 1334 112 114 PHE CE2 C 130.605 0.126 3 1335 112 114 PHE CZ C 129.209 0.044 1 1336 112 114 PHE N N 121.641 0.038 1 1337 113 115 THR H H 8.581 0.005 1 1338 113 115 THR HA H 5.502 0.007 1 1339 113 115 THR HB H 4.197 0.006 1 1340 113 115 THR HG2 H 1.203 0.008 1 1341 113 115 THR C C 173.264 0.009 1 1342 113 115 THR CA C 59.747 0.060 1 1343 113 115 THR CB C 71.374 0.036 1 1344 113 115 THR CG2 C 20.910 0.076 1 1345 113 115 THR N N 114.718 0.041 1 1346 114 116 GLY H H 8.355 0.003 1 1347 114 116 GLY HA2 H 4.223 0.009 2 1348 114 116 GLY HA3 H 4.015 0.011 2 1349 114 116 GLY C C 170.545 0.014 1 1350 114 116 GLY CA C 46.613 0.085 1 1351 114 116 GLY N N 108.351 0.032 1 1352 115 117 LEU H H 8.778 0.006 1 1353 115 117 LEU HA H 5.140 0.011 1 1354 115 117 LEU HB2 H 1.797 0.006 2 1355 115 117 LEU HB3 H 1.560 0.006 2 1356 115 117 LEU HD1 H 0.892 0.009 2 1357 115 117 LEU HD2 H 0.954 0.008 2 1358 115 117 LEU HG H 1.663 0.011 1 1359 115 117 LEU C C 174.624 0.044 1 1360 115 117 LEU CA C 54.006 0.103 1 1361 115 117 LEU CB C 46.005 0.076 1 1362 115 117 LEU CD1 C 24.940 0.089 2 1363 115 117 LEU CD2 C 24.229 0.085 2 1364 115 117 LEU CG C 27.171 0.104 1 1365 115 117 LEU N N 127.462 0.033 1 1366 116 118 TYR H H 9.165 0.005 1 1367 116 118 TYR HA H 4.954 0.009 1 1368 116 118 TYR HB2 H 2.892 0.012 2 1369 116 118 TYR HB3 H 2.724 0.012 2 1370 116 118 TYR HD1 H 6.737 0.013 3 1371 116 118 TYR HD2 H 6.737 0.013 3 1372 116 118 TYR HE1 H 6.377 0.007 3 1373 116 118 TYR HE2 H 6.377 0.007 3 1374 116 118 TYR C C 172.692 0.006 1 1375 116 118 TYR CA C 56.530 0.075 1 1376 116 118 TYR CB C 42.635 0.112 1 1377 116 118 TYR CD1 C 132.855 0.135 3 1378 116 118 TYR CD2 C 132.855 0.135 3 1379 116 118 TYR CE1 C 118.085 0.079 3 1380 116 118 TYR CE2 C 118.085 0.079 3 1381 116 118 TYR N N 127.440 0.039 1 1382 117 119 THR H H 7.768 0.005 1 1383 117 119 THR HA H 5.293 0.014 1 1384 117 119 THR HB H 3.911 0.004 1 1385 117 119 THR HG2 H 1.077 0.008 1 1386 117 119 THR C C 172.082 0.018 1 1387 117 119 THR CA C 60.426 0.109 1 1388 117 119 THR CB C 70.939 0.074 1 1389 117 119 THR CG2 C 20.769 0.063 1 1390 117 119 THR N N 121.696 0.043 1 1391 118 120 ALA H H 9.155 0.006 1 1392 118 120 ALA HA H 5.219 0.009 1 1393 118 120 ALA HB H 0.977 0.011 1 1394 118 120 ALA C C 174.890 0.007 1 1395 118 120 ALA CA C 50.332 0.083 1 1396 118 120 ALA CB C 23.659 0.120 1 1397 118 120 ALA N N 125.081 0.078 1 1398 119 121 ASP H H 8.220 0.005 1 1399 119 121 ASP HA H 5.938 0.012 1 1400 119 121 ASP HB2 H 2.465 0.007 2 1401 119 121 ASP HB3 H 2.734 0.006 2 1402 119 121 ASP C C 175.528 0.038 1 1403 119 121 ASP CA C 53.533 0.104 1 1404 119 121 ASP CB C 44.633 0.054 1 1405 119 121 ASP CG C 180.899 0.018 1 1406 119 121 ASP N N 120.196 0.058 1 1407 120 122 THR H H 8.553 0.002 1 1408 120 122 THR HA H 4.737 0.005 1 1409 120 122 THR HB H 3.919 0.010 1 1410 120 122 THR HG2 H 1.000 0.007 1 1411 120 122 THR C C 170.224 0.011 1 1412 120 122 THR CA C 60.325 0.079 1 1413 120 122 THR CB C 69.512 0.092 1 1414 120 122 THR CG2 C 18.768 0.098 1 1415 120 122 THR N N 116.667 0.042 1 1416 121 123 ASN H H 8.304 0.003 1 1417 121 123 ASN HA H 5.623 0.009 1 1418 121 123 ASN HB2 H 2.665 0.009 2 1419 121 123 ASN HB3 H 2.604 0.006 2 1420 121 123 ASN HD21 H 7.669 0.003 2 1421 121 123 ASN HD22 H 6.285 0.004 2 1422 121 123 ASN C C 173.822 0.007 1 1423 121 123 ASN CA C 52.571 0.100 1 1424 121 123 ASN CB C 40.735 0.082 1 1425 121 123 ASN CG C 176.592 0.005 1 1426 121 123 ASN N N 124.762 0.052 1 1427 121 123 ASN ND2 N 111.653 0.055 1 1428 122 124 VAL H H 8.958 0.005 1 1429 122 124 VAL HA H 4.850 0.009 1 1430 122 124 VAL HB H 2.134 0.008 1 1431 122 124 VAL HG1 H 1.001 0.009 2 1432 122 124 VAL HG2 H 1.001 0.009 2 1433 122 124 VAL C C 174.966 0.021 1 1434 122 124 VAL CA C 59.551 0.065 1 1435 122 124 VAL CB C 35.203 0.098 1 1436 122 124 VAL CG1 C 21.157 0.100 2 1437 122 124 VAL CG2 C 21.157 0.100 2 1438 122 124 VAL N N 120.879 0.039 1 1439 123 125 ILE H H 8.501 0.005 1 1440 123 125 ILE HA H 5.121 0.008 1 1441 123 125 ILE HB H 1.588 0.011 1 1442 123 125 ILE HD1 H 0.845 0.009 1 1443 123 125 ILE HG12 H 1.700 0.014 2 1444 123 125 ILE HG13 H 1.700 0.014 2 1445 123 125 ILE HG2 H 0.706 0.011 1 1446 123 125 ILE C C 175.346 0.016 1 1447 123 125 ILE CA C 60.885 0.104 1 1448 123 125 ILE CB C 39.112 0.126 1 1449 123 125 ILE CD1 C 12.878 0.096 1 1450 123 125 ILE CG1 C 26.981 0.096 1 1451 123 125 ILE CG2 C 16.785 0.117 1 1452 123 125 ILE N N 122.415 0.056 1 1453 124 126 GLY H H 8.762 0.005 1 1454 124 126 GLY HA2 H 4.418 0.010 2 1455 124 126 GLY HA3 H 2.996 0.010 2 1456 124 126 GLY C C 170.033 0.039 1 1457 124 126 GLY CA C 43.492 0.083 1 1458 124 126 GLY N N 116.010 0.040 1 1459 125 127 ALA H H 7.789 0.006 1 1460 125 127 ALA HA H 5.462 0.010 1 1461 125 127 ALA HB H 1.130 0.006 1 1462 125 127 ALA C C 175.858 0.049 1 1463 125 127 ALA CA C 49.544 0.123 1 1464 125 127 ALA CB C 22.360 0.069 1 1465 125 127 ALA N N 122.718 0.035 1 1466 126 128 VAL H H 9.348 0.004 1 1467 126 128 VAL HA H 5.477 0.007 1 1468 126 128 VAL HB H 2.133 0.011 1 1469 126 128 VAL HG1 H 1.281 0.006 2 1470 126 128 VAL HG2 H 1.236 0.009 2 1471 126 128 VAL C C 173.469 0.024 1 1472 126 128 VAL CA C 58.564 0.103 1 1473 126 128 VAL CB C 35.741 0.099 1 1474 126 128 VAL CG1 C 23.478 0.096 2 1475 126 128 VAL CG2 C 19.567 0.124 2 1476 126 128 VAL N N 115.659 0.035 1 1477 127 129 ARG H H 8.210 0.004 1 1478 127 129 ARG HA H 5.494 0.010 1 1479 127 129 ARG HB2 H 1.712 0.007 2 1480 127 129 ARG HB3 H 1.512 0.009 2 1481 127 129 ARG HD2 H 3.035 . 2 1482 127 129 ARG HD3 H 3.007 . 2 1483 127 129 ARG HE H 7.222 0.001 1 1484 127 129 ARG HG2 H 1.540 0.007 2 1485 127 129 ARG HG3 H 1.478 0.009 2 1486 127 129 ARG C C 175.762 0.024 1 1487 127 129 ARG CA C 53.566 0.124 1 1488 127 129 ARG CB C 33.746 0.078 1 1489 127 129 ARG CD C 43.076 0.089 1 1490 127 129 ARG CG C 28.408 0.122 1 1491 127 129 ARG N N 121.768 0.033 1 1492 127 129 ARG NE N 85.480 0.037 1 1493 128 130 TYR H H 8.278 0.005 1 1494 128 130 TYR HA H 4.868 0.009 1 1495 128 130 TYR HB2 H 3.149 0.012 2 1496 128 130 TYR HB3 H 2.930 0.008 2 1497 128 130 TYR HD1 H 6.735 0.010 3 1498 128 130 TYR HD2 H 6.735 0.010 3 1499 128 130 TYR HE1 H 6.371 0.009 3 1500 128 130 TYR HE2 H 6.371 0.009 3 1501 128 130 TYR C C 173.786 0.006 1 1502 128 130 TYR CA C 55.812 0.098 1 1503 128 130 TYR CB C 39.724 0.115 1 1504 128 130 TYR CD1 C 134.164 0.091 3 1505 128 130 TYR CD2 C 134.164 0.091 3 1506 128 130 TYR CE1 C 116.161 0.137 3 1507 128 130 TYR CE2 C 116.161 0.137 3 1508 128 130 TYR N N 118.145 0.057 1 1509 129 131 GLY H H 8.661 0.003 1 1510 129 131 GLY HA2 H 5.164 0.007 2 1511 129 131 GLY HA3 H 3.750 0.007 2 1512 129 131 GLY C C 173.009 0.005 1 1513 129 131 GLY CA C 43.039 0.065 1 1514 129 131 GLY N N 107.138 0.028 1 1515 130 132 TYR H H 7.726 0.004 1 1516 130 132 TYR HA H 5.855 0.006 1 1517 130 132 TYR HB2 H 3.109 0.007 2 1518 130 132 TYR HB3 H 2.677 0.012 2 1519 130 132 TYR HD1 H 6.606 0.014 3 1520 130 132 TYR HD2 H 6.606 0.014 3 1521 130 132 TYR HE1 H 6.443 0.010 3 1522 130 132 TYR HE2 H 6.443 0.010 3 1523 130 132 TYR C C 172.693 0.011 1 1524 130 132 TYR CA C 55.877 0.093 1 1525 130 132 TYR CB C 41.857 0.128 1 1526 130 132 TYR CD1 C 133.130 0.093 3 1527 130 132 TYR CD2 C 133.130 0.093 3 1528 130 132 TYR CE1 C 117.283 0.164 3 1529 130 132 TYR CE2 C 117.283 0.164 3 1530 130 132 TYR N N 113.287 0.046 1 1531 131 133 ASN H H 8.551 0.007 1 1532 131 133 ASN HA H 5.051 0.007 1 1533 131 133 ASN HB2 H 2.789 0.003 2 1534 131 133 ASN HB3 H 2.747 0.006 2 1535 131 133 ASN HD21 H 7.724 0.005 2 1536 131 133 ASN HD22 H 7.033 0.003 2 1537 131 133 ASN C C 174.063 0.020 1 1538 131 133 ASN CA C 51.223 0.066 1 1539 131 133 ASN CB C 42.052 0.074 1 1540 131 133 ASN CG C 175.980 . 1 1541 131 133 ASN N N 114.515 0.037 1 1542 131 133 ASN ND2 N 113.764 0.055 1 1543 132 134 LEU H H 8.801 0.005 1 1544 132 134 LEU HA H 5.159 0.009 1 1545 132 134 LEU HB2 H 1.656 0.007 2 1546 132 134 LEU HB3 H 1.263 0.009 2 1547 132 134 LEU HD1 H 0.749 0.008 2 1548 132 134 LEU HD2 H 0.330 0.007 2 1549 132 134 LEU HG H 1.469 0.011 1 1550 132 134 LEU C C 175.499 0.001 1 1551 132 134 LEU CA C 54.001 0.093 1 1552 132 134 LEU CB C 43.313 0.088 1 1553 132 134 LEU CD1 C 24.922 0.090 2 1554 132 134 LEU CD2 C 23.863 0.070 2 1555 132 134 LEU CG C 27.199 0.100 1 1556 132 134 LEU N N 123.944 0.059 1 1557 133 135 LYS H H 8.815 0.005 1 1558 133 135 LYS HA H 4.660 0.004 1 1559 133 135 LYS HB2 H 1.744 0.007 2 1560 133 135 LYS HB3 H 1.642 0.011 2 1561 133 135 LYS HD2 H 1.642 0.009 2 1562 133 135 LYS HD3 H 1.642 0.009 2 1563 133 135 LYS HE2 H 2.936 0.008 2 1564 133 135 LYS HE3 H 2.936 0.008 2 1565 133 135 LYS HG2 H 1.338 0.008 2 1566 133 135 LYS HG3 H 1.338 0.008 2 1567 133 135 LYS C C 175.105 0.028 1 1568 133 135 LYS CA C 54.413 0.056 1 1569 133 135 LYS CB C 36.139 0.091 1 1570 133 135 LYS CD C 28.822 0.154 1 1571 133 135 LYS CG C 24.132 0.094 1 1572 133 135 LYS N N 123.558 0.045 1 1573 134 136 ASN H H 8.892 0.006 1 1574 134 136 ASN HA H 5.316 0.009 1 1575 134 136 ASN HB2 H 2.741 0.007 2 1576 134 136 ASN HB3 H 2.587 0.007 2 1577 134 136 ASN HD21 H 7.346 0.005 2 1578 134 136 ASN HD22 H 6.658 0.003 2 1579 134 136 ASN C C 176.103 0.001 1 1580 134 136 ASN CA C 52.148 0.115 1 1581 134 136 ASN CB C 39.327 0.057 1 1582 134 136 ASN CG C 175.414 0.010 1 1583 134 136 ASN N N 124.474 0.052 1 1584 134 136 ASN ND2 N 110.135 0.041 1 1585 135 137 ASP H H 8.570 0.005 1 1586 135 137 ASP HA H 4.795 0.009 1 1587 135 137 ASP HB2 H 3.433 0.006 2 1588 135 137 ASP HB3 H 2.781 0.013 2 1589 135 137 ASP C C 177.745 0.001 1 1590 135 137 ASP CA C 52.348 0.125 1 1591 135 137 ASP CB C 41.453 0.070 1 1592 135 137 ASP CG C 179.673 . 1 1593 135 137 ASP N N 121.696 0.023 1 1594 136 138 ASP H H 8.482 0.003 1 1595 136 138 ASP HA H 4.438 0.011 1 1596 136 138 ASP HB2 H 2.771 0.002 2 1597 136 138 ASP HB3 H 2.604 0.013 2 1598 136 138 ASP C C 176.517 0.004 1 1599 136 138 ASP CA C 56.412 0.098 1 1600 136 138 ASP CB C 40.153 0.072 1 1601 136 138 ASP CG C 179.813 . 1 1602 136 138 ASP N N 117.624 0.022 1 1603 137 139 ASN H H 8.440 0.006 1 1604 137 139 ASN HA H 4.921 0.005 1 1605 137 139 ASN HB2 H 3.016 0.009 2 1606 137 139 ASN HB3 H 2.839 0.008 2 1607 137 139 ASN HD21 H 7.672 0.003 2 1608 137 139 ASN HD22 H 6.890 0.004 2 1609 137 139 ASN C C 175.322 0.009 1 1610 137 139 ASN CA C 52.559 0.116 1 1611 137 139 ASN CB C 39.312 0.057 1 1612 137 139 ASN CG C 177.327 . 1 1613 137 139 ASN N N 116.696 0.060 1 1614 137 139 ASN ND2 N 113.498 0.044 1 1615 138 140 GLY H H 8.159 0.003 1 1616 138 140 GLY HA2 H 3.646 0.009 2 1617 138 140 GLY HA3 H 4.167 0.011 2 1618 138 140 GLY C C 173.364 0.024 1 1619 138 140 GLY CA C 45.514 0.078 1 1620 138 140 GLY N N 108.338 0.022 1 1621 139 141 VAL H H 8.109 0.004 1 1622 139 141 VAL HA H 3.914 0.007 1 1623 139 141 VAL HB H 2.434 0.009 1 1624 139 141 VAL HG1 H 0.704 0.009 2 1625 139 141 VAL HG2 H 0.886 0.010 2 1626 139 141 VAL C C 175.780 0.003 1 1627 139 141 VAL CA C 62.081 0.056 1 1628 139 141 VAL CB C 31.624 0.065 1 1629 139 141 VAL CG1 C 20.764 0.090 2 1630 139 141 VAL CG2 C 21.434 0.066 2 1631 139 141 VAL N N 123.253 0.037 1 1632 140 142 GLN H H 8.594 0.003 1 1633 140 142 GLN HA H 4.656 0.007 1 1634 140 142 GLN HB2 H 1.793 0.004 2 1635 140 142 GLN HB3 H 1.945 0.010 2 1636 140 142 GLN HE21 H 7.527 0.002 2 1637 140 142 GLN HE22 H 6.730 0.002 2 1638 140 142 GLN HG2 H 2.207 0.008 2 1639 140 142 GLN HG3 H 1.884 0.012 2 1640 140 142 GLN C C 175.942 0.019 1 1641 140 142 GLN CA C 56.243 0.101 1 1642 140 142 GLN CB C 30.680 0.096 1 1643 140 142 GLN CD C 179.111 0.006 1 1644 140 142 GLN CG C 34.995 0.126 1 1645 140 142 GLN N N 127.502 0.054 1 1646 140 142 GLN NE2 N 111.806 0.060 1 1647 141 143 HIS H H 9.094 0.005 1 1648 141 143 HIS HA H 4.933 0.007 1 1649 141 143 HIS HB2 H 3.604 0.011 2 1650 141 143 HIS HB3 H 2.957 0.007 2 1651 141 143 HIS HD2 H 7.370 0.006 1 1652 141 143 HIS HE1 H 8.134 0.010 1 1653 141 143 HIS C C 174.692 0.005 1 1654 141 143 HIS CA C 54.609 0.086 1 1655 141 143 HIS CB C 31.596 0.061 1 1656 141 143 HIS CD2 C 121.505 0.115 1 1657 141 143 HIS CE1 C 134.774 0.106 1 1658 141 143 HIS N N 121.877 0.054 1 1659 142 144 PHE H H 9.438 0.005 1 1660 142 144 PHE HA H 4.953 0.011 1 1661 142 144 PHE HB2 H 2.672 0.012 2 1662 142 144 PHE HB3 H 2.536 0.013 2 1663 142 144 PHE HD1 H 6.862 0.012 3 1664 142 144 PHE HD2 H 6.862 0.012 3 1665 142 144 PHE HE1 H 6.988 0.013 3 1666 142 144 PHE HE2 H 6.988 0.013 3 1667 142 144 PHE HZ H 7.153 0.010 1 1668 142 144 PHE C C 175.582 0.006 1 1669 142 144 PHE CA C 59.012 0.118 1 1670 142 144 PHE CB C 40.640 0.124 1 1671 142 144 PHE CD1 C 131.910 0.142 3 1672 142 144 PHE CD2 C 131.910 0.142 3 1673 142 144 PHE CE1 C 130.835 0.141 3 1674 142 144 PHE CE2 C 130.835 0.141 3 1675 142 144 PHE CZ C 129.195 0.148 1 1676 142 144 PHE N N 119.369 0.052 1 1677 143 145 GLU H H 9.294 0.006 1 1678 143 145 GLU HA H 4.574 0.008 1 1679 143 145 GLU HB2 H 2.036 0.014 2 1680 143 145 GLU HB3 H 1.851 0.006 2 1681 143 145 GLU HG2 H 2.146 0.007 2 1682 143 145 GLU HG3 H 1.968 0.009 2 1683 143 145 GLU C C 175.667 0.003 1 1684 143 145 GLU CA C 55.042 0.088 1 1685 143 145 GLU CB C 31.301 0.111 1 1686 143 145 GLU CD C 183.039 0.001 1 1687 143 145 GLU CG C 36.288 0.089 1 1688 143 145 GLU N N 123.362 0.040 1 1689 144 146 VAL H H 8.260 0.005 1 1690 144 146 VAL HA H 3.988 0.012 1 1691 144 146 VAL HB H 1.626 0.009 1 1692 144 146 VAL HG1 H 0.660 0.007 2 1693 144 146 VAL HG2 H 0.341 0.008 2 1694 144 146 VAL C C 176.505 0.013 1 1695 144 146 VAL CA C 63.815 0.104 1 1696 144 146 VAL CB C 31.714 0.085 1 1697 144 146 VAL CG1 C 21.353 0.099 2 1698 144 146 VAL CG2 C 19.381 0.117 2 1699 144 146 VAL N N 127.466 0.026 1 1700 145 147 GLN H H 8.539 0.006 1 1701 145 147 GLN HA H 4.396 0.014 1 1702 145 147 GLN HB2 H 2.350 0.009 2 1703 145 147 GLN HB3 H 2.057 0.011 2 1704 145 147 GLN HE21 H 6.929 0.003 2 1705 145 147 GLN HE22 H 6.834 0.003 2 1706 145 147 GLN HG2 H 2.347 . 2 1707 145 147 GLN HG3 H 2.324 0.002 2 1708 145 147 GLN C C 172.634 . 1 1709 145 147 GLN CA C 56.019 0.086 1 1710 145 147 GLN CB C 26.548 0.055 1 1711 145 147 GLN CD C 179.175 0.011 1 1712 145 147 GLN CG C 33.756 0.088 1 1713 145 147 GLN N N 132.285 0.060 1 1714 145 147 GLN NE2 N 111.135 0.044 1 1715 146 148 PRO HA H 4.182 0.006 1 1716 146 148 PRO HB2 H 2.437 0.010 2 1717 146 148 PRO HB3 H 1.874 0.009 2 1718 146 148 PRO HD2 H 3.770 0.005 2 1719 146 148 PRO HD3 H 3.608 0.011 2 1720 146 148 PRO HG2 H 2.161 0.004 2 1721 146 148 PRO HG3 H 1.921 0.012 2 1722 146 148 PRO C C 176.030 0.008 1 1723 146 148 PRO CA C 65.273 0.081 1 1724 146 148 PRO CB C 32.038 0.106 1 1725 146 148 PRO CD C 51.094 0.129 1 1726 146 148 PRO CG C 28.224 0.087 1 1727 147 149 GLU H H 10.212 0.006 1 1728 147 149 GLU HA H 5.453 0.007 1 1729 147 149 GLU HB2 H 2.134 0.011 2 1730 147 149 GLU HB3 H 2.134 0.011 2 1731 147 149 GLU HG2 H 2.500 0.018 2 1732 147 149 GLU HG3 H 2.318 0.011 2 1733 147 149 GLU C C 175.514 0.001 1 1734 147 149 GLU CA C 55.022 0.101 1 1735 147 149 GLU CB C 31.791 0.129 1 1736 147 149 GLU CD C 182.724 0.005 1 1737 147 149 GLU CG C 34.867 0.095 1 1738 147 149 GLU N N 127.838 0.032 1 1739 148 150 THR H H 8.959 0.006 1 1740 148 150 THR HA H 4.773 0.004 1 1741 148 150 THR HB H 4.061 0.005 1 1742 148 150 THR HG2 H 1.240 0.006 1 1743 148 150 THR C C 173.472 0.020 1 1744 148 150 THR CA C 61.270 0.064 1 1745 148 150 THR CB C 71.106 0.077 1 1746 148 150 THR CG2 C 21.341 0.062 1 1747 148 150 THR N N 113.930 0.035 1 1748 149 151 PHE H H 9.125 0.004 1 1749 149 151 PHE HA H 5.515 0.011 1 1750 149 151 PHE HB2 H 3.291 0.014 2 1751 149 151 PHE HB3 H 2.916 0.018 2 1752 149 151 PHE HD1 H 6.919 0.014 3 1753 149 151 PHE HD2 H 6.919 0.014 3 1754 149 151 PHE HE1 H 6.852 0.013 3 1755 149 151 PHE HE2 H 6.852 0.013 3 1756 149 151 PHE C C 174.209 0.005 1 1757 149 151 PHE CA C 56.470 0.077 1 1758 149 151 PHE CB C 42.237 0.165 1 1759 149 151 PHE CD1 C 131.329 0.098 3 1760 149 151 PHE CD2 C 131.329 0.098 3 1761 149 151 PHE CE1 C 127.702 0.146 3 1762 149 151 PHE CE2 C 127.702 0.146 3 1763 149 151 PHE N N 127.789 0.040 1 1764 150 152 THR H H 8.522 0.006 1 1765 150 152 THR HA H 3.967 0.006 1 1766 150 152 THR HB H 3.616 0.005 1 1767 150 152 THR HG2 H 0.917 0.005 1 1768 150 152 THR C C 170.637 0.015 1 1769 150 152 THR CA C 61.095 0.062 1 1770 150 152 THR CB C 70.889 0.058 1 1771 150 152 THR CG2 C 21.227 0.083 1 1772 150 152 THR N N 123.167 0.080 1 1773 151 153 CYS H H 8.627 0.002 1 1774 151 153 CYS HA H 3.937 0.008 1 1775 151 153 CYS HB2 H 3.502 0.015 2 1776 151 153 CYS HB3 H 3.256 0.007 2 1777 151 153 CYS C C 172.446 0.022 1 1778 151 153 CYS CA C 52.662 0.069 1 1779 151 153 CYS CB C 40.786 0.098 1 1780 151 153 CYS N N 125.717 0.045 1 1781 152 154 GLU H H 7.605 0.004 1 1782 152 154 GLU HA H 3.994 0.011 1 1783 152 154 GLU HB2 H 1.853 0.010 2 1784 152 154 GLU HB3 H 1.727 0.009 2 1785 152 154 GLU HG2 H 1.986 0.005 2 1786 152 154 GLU HG3 H 1.900 0.006 2 1787 152 154 GLU C C 176.825 0.002 1 1788 152 154 GLU CA C 59.542 0.073 1 1789 152 154 GLU CB C 29.453 0.105 1 1790 152 154 GLU CD C 181.774 0.005 1 1791 152 154 GLU CG C 36.060 0.094 1 1792 152 154 GLU N N 128.404 0.042 1 1793 153 155 SER H H 7.917 0.004 1 1794 153 155 SER HA H 4.691 0.008 1 1795 153 155 SER HB2 H 3.906 0.014 2 1796 153 155 SER HB3 H 3.539 0.007 2 1797 153 155 SER C C 173.841 0.022 1 1798 153 155 SER CA C 57.304 0.098 1 1799 153 155 SER CB C 64.695 0.065 1 1800 153 155 SER N N 109.716 0.032 1 1801 154 156 ILE H H 8.470 0.005 1 1802 154 156 ILE HA H 4.726 0.012 1 1803 154 156 ILE HB H 2.178 0.007 1 1804 154 156 ILE HD1 H 0.971 0.007 1 1805 154 156 ILE HG12 H 1.378 0.006 2 1806 154 156 ILE HG13 H 1.176 0.007 2 1807 154 156 ILE HG2 H 0.898 0.008 1 1808 154 156 ILE C C 175.395 0.005 1 1809 154 156 ILE CA C 60.108 0.106 1 1810 154 156 ILE CB C 38.781 0.074 1 1811 154 156 ILE CD1 C 15.195 0.072 1 1812 154 156 ILE CG1 C 26.250 0.113 1 1813 154 156 ILE CG2 C 19.795 0.082 1 1814 154 156 ILE N N 119.410 0.025 1 1815 155 157 GLY H H 8.142 0.003 1 1816 155 157 GLY HA2 H 4.001 0.008 2 1817 155 157 GLY HA3 H 3.844 0.013 2 1818 155 157 GLY C C 173.069 0.014 1 1819 155 157 GLY CA C 46.235 0.134 1 1820 155 157 GLY N N 110.240 0.033 1 1821 156 158 GLU H H 8.502 0.003 1 1822 156 158 GLU HA H 4.784 0.004 1 1823 156 158 GLU HB2 H 1.993 0.006 2 1824 156 158 GLU HB3 H 1.924 0.006 2 1825 156 158 GLU HG2 H 2.209 0.009 2 1826 156 158 GLU HG3 H 2.209 0.009 2 1827 156 158 GLU C C 173.027 . 1 1828 156 158 GLU CA C 52.927 0.072 1 1829 156 158 GLU CB C 29.605 0.062 1 1830 156 158 GLU CD C 184.276 . 1 1831 156 158 GLU CG C 35.718 0.083 1 1832 156 158 GLU N N 125.302 0.052 1 1833 157 159 PRO HA H 4.686 0.008 1 1834 157 159 PRO HB2 H 1.733 0.010 2 1835 157 159 PRO HB3 H 1.987 0.006 2 1836 157 159 PRO HD2 H 3.808 0.009 2 1837 157 159 PRO HD3 H 3.691 0.012 2 1838 157 159 PRO HG2 H 2.285 0.011 2 1839 157 159 PRO HG3 H 2.152 0.010 2 1840 157 159 PRO C C 176.510 0.014 1 1841 157 159 PRO CA C 63.388 0.106 1 1842 157 159 PRO CB C 32.887 0.093 1 1843 157 159 PRO CD C 50.458 0.106 1 1844 157 159 PRO CG C 27.477 0.063 1 1845 158 160 LYS H H 8.542 0.005 1 1846 158 160 LYS HA H 4.683 0.009 1 1847 158 160 LYS HB2 H 1.916 0.007 2 1848 158 160 LYS HB3 H 1.916 0.007 2 1849 158 160 LYS HD2 H 1.710 0.012 2 1850 158 160 LYS HD3 H 1.710 0.012 2 1851 158 160 LYS HE2 H 2.989 0.012 2 1852 158 160 LYS HE3 H 2.989 0.012 2 1853 158 160 LYS HG2 H 1.543 0.014 2 1854 158 160 LYS HG3 H 1.407 0.009 2 1855 158 160 LYS C C 175.664 0.018 1 1856 158 160 LYS CA C 55.019 0.094 1 1857 158 160 LYS CB C 32.925 0.099 1 1858 158 160 LYS CD C 28.661 0.129 1 1859 158 160 LYS CE C 41.801 0.104 1 1860 158 160 LYS CG C 24.459 0.071 1 1861 158 160 LYS N N 123.851 0.050 1 1862 159 161 ILE H H 8.732 0.007 1 1863 159 161 ILE HA H 4.934 0.005 1 1864 159 161 ILE HB H 1.811 0.007 1 1865 159 161 ILE HD1 H 0.848 0.008 1 1866 159 161 ILE HG12 H 1.317 0.006 2 1867 159 161 ILE HG13 H 1.216 0.011 2 1868 159 161 ILE HG2 H 0.733 0.008 1 1869 159 161 ILE C C 175.577 0.006 1 1870 159 161 ILE CA C 58.560 0.093 1 1871 159 161 ILE CB C 39.643 0.089 1 1872 159 161 ILE CD1 C 13.899 0.096 1 1873 159 161 ILE CG1 C 28.034 0.084 1 1874 159 161 ILE CG2 C 17.943 0.122 1 1875 159 161 ILE N N 127.178 0.072 1 1876 160 162 THR H H 9.148 0.006 1 1877 160 162 THR HA H 4.515 0.003 1 1878 160 162 THR HB H 3.882 0.007 1 1879 160 162 THR HG2 H 1.121 0.007 1 1880 160 162 THR C C 172.912 0.026 1 1881 160 162 THR CA C 61.185 0.077 1 1882 160 162 THR CB C 71.007 0.057 1 1883 160 162 THR CG2 C 21.277 0.077 1 1884 160 162 THR N N 122.417 0.080 1 1885 161 163 LEU H H 8.708 0.004 1 1886 161 163 LEU HA H 5.369 0.010 1 1887 161 163 LEU HB2 H 1.759 0.015 2 1888 161 163 LEU HB3 H 1.454 0.012 2 1889 161 163 LEU HD1 H 0.734 0.008 2 1890 161 163 LEU HD2 H 1.012 0.008 2 1891 161 163 LEU HG H 1.708 0.010 1 1892 161 163 LEU C C 176.918 0.013 1 1893 161 163 LEU CA C 52.128 0.094 1 1894 161 163 LEU CB C 43.440 0.094 1 1895 161 163 LEU CD1 C 24.955 0.089 2 1896 161 163 LEU CD2 C 23.067 0.124 2 1897 161 163 LEU CG C 26.917 0.113 1 1898 161 163 LEU N N 125.589 0.042 1 1899 162 164 SER H H 8.322 0.006 1 1900 162 164 SER HA H 4.410 0.007 1 1901 162 164 SER HB2 H 4.439 0.008 2 1902 162 164 SER HB3 H 4.182 0.013 2 1903 162 164 SER C C 175.826 0.005 1 1904 162 164 SER CA C 58.579 0.079 1 1905 162 164 SER CB C 62.536 0.089 1 1906 162 164 SER N N 116.630 0.045 1 1907 163 165 SER H H 8.929 0.002 1 1908 163 165 SER HA H 4.292 0.008 1 1909 163 165 SER HB2 H 3.996 0.005 2 1910 163 165 SER HB3 H 3.996 0.005 2 1911 163 165 SER C C 176.282 0.034 1 1912 163 165 SER CA C 61.754 0.099 1 1913 163 165 SER CB C 62.662 0.057 1 1914 163 165 SER N N 118.258 0.020 1 1915 164 166 ASP H H 8.963 0.006 1 1916 164 166 ASP HA H 4.382 0.007 1 1917 164 166 ASP HB2 H 2.856 0.007 2 1918 164 166 ASP HB3 H 2.771 0.010 2 1919 164 166 ASP C C 177.769 0.033 1 1920 164 166 ASP CA C 56.341 0.075 1 1921 164 166 ASP CB C 38.743 0.075 1 1922 164 166 ASP CG C 179.508 0.001 1 1923 164 166 ASP N N 121.029 0.054 1 1924 165 167 LEU H H 7.701 0.003 1 1925 165 167 LEU HA H 4.369 0.010 1 1926 165 167 LEU HB2 H 2.094 0.011 2 1927 165 167 LEU HB3 H 1.718 0.011 2 1928 165 167 LEU HD1 H 0.813 0.010 2 1929 165 167 LEU HD2 H 0.827 0.011 2 1930 165 167 LEU HG H 1.430 0.008 1 1931 165 167 LEU C C 177.474 . 1 1932 165 167 LEU CA C 57.023 0.101 1 1933 165 167 LEU CB C 41.163 0.111 1 1934 165 167 LEU CD1 C 27.245 0.121 2 1935 165 167 LEU CD2 C 23.811 0.088 2 1936 165 167 LEU CG C 27.183 0.122 1 1937 165 167 LEU N N 124.849 0.033 1 1938 166 168 SER H H 8.625 0.004 1 1939 166 168 SER HA H 3.873 0.011 1 1940 166 168 SER C C 176.547 0.022 1 1941 166 168 SER CA C 62.271 0.081 1 1942 166 168 SER N N 114.386 0.032 1 1943 167 169 SER H H 8.207 0.004 1 1944 167 169 SER HA H 4.249 0.011 1 1945 167 169 SER HB2 H 3.999 0.007 2 1946 167 169 SER HB3 H 3.999 0.007 2 1947 167 169 SER C C 176.284 0.023 1 1948 167 169 SER CA C 61.434 0.119 1 1949 167 169 SER CB C 62.598 0.098 1 1950 167 169 SER N N 115.071 0.031 1 1951 168 170 ALA H H 7.651 0.004 1 1952 168 170 ALA HA H 4.169 0.013 1 1953 168 170 ALA HB H 1.610 0.004 1 1954 168 170 ALA C C 180.382 0.031 1 1955 168 170 ALA CA C 55.097 0.077 1 1956 168 170 ALA CB C 18.351 0.096 1 1957 168 170 ALA N N 124.447 0.044 1 1958 169 171 LEU H H 8.099 0.004 1 1959 169 171 LEU HA H 3.599 0.006 1 1960 169 171 LEU HB2 H 1.781 0.011 2 1961 169 171 LEU HB3 H 1.232 0.005 2 1962 169 171 LEU HD1 H 0.511 0.008 2 1963 169 171 LEU HD2 H 0.154 0.006 2 1964 169 171 LEU HG H 1.457 0.008 1 1965 169 171 LEU C C 179.573 0.019 1 1966 169 171 LEU CA C 57.086 0.066 1 1967 169 171 LEU CB C 42.043 0.084 1 1968 169 171 LEU CD1 C 25.556 0.097 2 1969 169 171 LEU CD2 C 21.834 0.054 2 1970 169 171 LEU CG C 26.485 0.121 1 1971 169 171 LEU N N 118.191 0.034 1 1972 170 172 GLU H H 8.221 0.006 1 1973 170 172 GLU HA H 3.908 0.008 1 1974 170 172 GLU HB2 H 2.147 0.016 2 1975 170 172 GLU HB3 H 2.029 0.008 2 1976 170 172 GLU HG2 H 2.386 0.010 2 1977 170 172 GLU HG3 H 2.125 0.012 2 1978 170 172 GLU C C 178.834 0.014 1 1979 170 172 GLU CA C 58.916 0.088 1 1980 170 172 GLU CB C 29.291 0.141 1 1981 170 172 GLU CD C 182.272 . 1 1982 170 172 GLU CG C 36.087 0.119 1 1983 170 172 GLU N N 120.618 0.054 1 1984 171 173 LYS H H 8.069 0.003 1 1985 171 173 LYS HA H 4.146 0.007 1 1986 171 173 LYS HB2 H 1.940 0.006 2 1987 171 173 LYS HB3 H 1.940 0.006 2 1988 171 173 LYS HG2 H 1.606 0.010 2 1989 171 173 LYS HG3 H 1.606 0.010 2 1990 171 173 LYS C C 178.453 0.015 1 1991 171 173 LYS CA C 58.526 0.106 1 1992 171 173 LYS CB C 32.436 0.103 1 1993 171 173 LYS CG C 24.971 0.105 1 1994 171 173 LYS N N 119.293 0.031 1 1995 172 174 ASP H H 7.872 0.006 1 1996 172 174 ASP HA H 4.642 0.008 1 1997 172 174 ASP HB2 H 2.751 0.005 2 1998 172 174 ASP HB3 H 2.681 0.006 2 1999 172 174 ASP C C 176.616 0.005 1 2000 172 174 ASP CA C 56.359 0.063 1 2001 172 174 ASP CB C 42.858 0.089 1 2002 172 174 ASP CG C 179.153 0.002 1 2003 172 174 ASP N N 118.261 0.054 1 2004 173 175 SER H H 7.813 0.005 1 2005 173 175 SER HA H 4.446 0.005 1 2006 173 175 SER HB2 H 4.010 0.008 2 2007 173 175 SER HB3 H 4.010 0.008 2 2008 173 175 SER C C 175.253 0.011 1 2009 173 175 SER CA C 58.983 0.070 1 2010 173 175 SER CB C 64.213 0.098 1 2011 173 175 SER N N 112.284 0.042 1 2012 174 176 GLY H H 8.090 0.004 1 2013 174 176 GLY HA2 H 4.138 0.008 2 2014 174 176 GLY HA3 H 3.857 0.008 2 2015 174 176 GLY C C 173.834 0.006 1 2016 174 176 GLY CA C 45.723 0.088 1 2017 174 176 GLY N N 110.524 0.039 1 2018 175 177 ASN H H 8.247 0.007 1 2019 175 177 ASN HA H 4.724 0.010 1 2020 175 177 ASN HB2 H 2.742 0.007 2 2021 175 177 ASN HB3 H 2.879 0.010 2 2022 175 177 ASN HD21 H 7.450 0.003 2 2023 175 177 ASN HD22 H 6.868 0.003 2 2024 175 177 ASN C C 174.416 0.013 1 2025 175 177 ASN CA C 52.751 0.093 1 2026 175 177 ASN CB C 39.073 0.125 1 2027 175 177 ASN CG C 176.916 0.002 1 2028 175 177 ASN N N 118.068 0.050 1 2029 175 177 ASN ND2 N 112.523 0.061 1 2030 176 178 ASN H H 8.264 0.005 1 2031 176 178 ASN HA H 4.636 0.006 1 2032 176 178 ASN HB2 H 2.862 0.006 2 2033 176 178 ASN HB3 H 2.752 0.008 2 2034 176 178 ASN HD21 H 7.555 0.008 2 2035 176 178 ASN HD22 H 6.833 0.005 2 2036 176 178 ASN C C 174.243 0.008 1 2037 176 178 ASN CA C 53.640 0.065 1 2038 176 178 ASN CB C 38.865 0.062 1 2039 176 178 ASN CG C 177.142 . 1 2040 176 178 ASN N N 117.785 0.044 1 2041 176 178 ASN ND2 N 112.757 0.064 1 2042 177 179 SER H H 7.859 0.002 1 2043 177 179 SER HA H 4.445 0.003 1 2044 177 179 SER HB2 H 3.768 0.006 2 2045 177 179 SER HB3 H 3.768 0.006 2 2046 177 179 SER C C 173.298 0.014 1 2047 177 179 SER CA C 57.784 0.060 1 2048 177 179 SER CB C 64.123 0.066 1 2049 177 179 SER N N 112.675 0.029 1 2050 178 180 LEU H H 8.464 0.007 1 2051 178 180 LEU HA H 4.425 0.009 1 2052 178 180 LEU HB2 H 1.621 0.011 2 2053 178 180 LEU HB3 H 1.506 0.008 2 2054 178 180 LEU HD1 H 0.867 0.012 2 2055 178 180 LEU HD2 H 0.789 0.012 2 2056 178 180 LEU HG H 1.645 0.010 1 2057 178 180 LEU C C 176.161 0.018 1 2058 178 180 LEU CA C 54.272 0.105 1 2059 178 180 LEU CB C 41.485 0.076 1 2060 178 180 LEU CD1 C 25.162 0.123 2 2061 178 180 LEU CD2 C 23.521 0.111 2 2062 178 180 LEU CG C 26.750 0.114 1 2063 178 180 LEU N N 123.239 0.052 1 2064 179 181 GLU H H 8.100 0.004 1 2065 179 181 GLU HA H 4.672 0.005 1 2066 179 181 GLU HB2 H 2.197 0.012 2 2067 179 181 GLU HB3 H 1.800 0.008 2 2068 179 181 GLU HG2 H 2.348 0.005 2 2069 179 181 GLU HG3 H 2.242 0.010 2 2070 179 181 GLU C C 176.057 . 1 2071 179 181 GLU CA C 53.576 0.082 1 2072 179 181 GLU CB C 30.078 0.086 1 2073 179 181 GLU CD C 182.932 0.003 1 2074 179 181 GLU CG C 35.521 0.125 1 2075 179 181 GLU N N 124.050 0.037 1 2076 180 182 PRO HA H 4.198 0.008 1 2077 180 182 PRO HB2 H 2.210 0.005 2 2078 180 182 PRO HB3 H 1.913 0.009 2 2079 180 182 PRO HD2 H 3.889 0.009 2 2080 180 182 PRO HD3 H 3.828 0.012 2 2081 180 182 PRO HG2 H 2.025 0.011 2 2082 180 182 PRO HG3 H 2.025 0.011 2 2083 180 182 PRO C C 175.935 0.005 1 2084 180 182 PRO CA C 64.747 0.104 1 2085 180 182 PRO CB C 31.702 0.081 1 2086 180 182 PRO CD C 50.717 0.067 1 2087 180 182 PRO CG C 27.198 0.109 1 2088 181 183 ASP H H 8.144 0.002 1 2089 181 183 ASP HA H 4.711 0.007 1 2090 181 183 ASP HB2 H 2.744 0.007 2 2091 181 183 ASP HB3 H 2.644 0.004 2 2092 181 183 ASP C C 175.168 0.017 1 2093 181 183 ASP CA C 53.504 0.102 1 2094 181 183 ASP CB C 40.396 0.108 1 2095 181 183 ASP CG C 180.559 . 1 2096 181 183 ASP N N 114.441 0.036 1 2097 182 184 MET H H 7.696 0.003 1 2098 182 184 MET HA H 4.710 0.007 1 2099 182 184 MET HB2 H 2.056 0.008 2 2100 182 184 MET HB3 H 2.213 0.005 2 2101 182 184 MET HE H 2.164 0.008 1 2102 182 184 MET HG2 H 2.644 0.005 2 2103 182 184 MET HG3 H 2.578 0.005 2 2104 182 184 MET C C 176.214 0.001 1 2105 182 184 MET CA C 53.669 0.083 1 2106 182 184 MET CB C 34.746 0.097 1 2107 182 184 MET CE C 17.208 0.129 1 2108 182 184 MET CG C 32.264 0.075 1 2109 182 184 MET N N 118.837 0.052 1 2110 183 185 GLU H H 8.831 0.004 1 2111 183 185 GLU HA H 4.981 0.007 1 2112 183 185 GLU HB2 H 1.738 0.010 2 2113 183 185 GLU HB3 H 1.738 0.010 2 2114 183 185 GLU HG2 H 2.347 0.008 2 2115 183 185 GLU HG3 H 2.294 . 2 2116 183 185 GLU C C 176.834 . 1 2117 183 185 GLU CA C 54.529 0.094 1 2118 183 185 GLU CB C 28.025 0.104 1 2119 183 185 GLU CD C 181.699 0.010 1 2120 183 185 GLU CG C 33.350 0.091 1 2121 183 185 GLU N N 120.932 0.037 1 2122 184 186 PRO HA H 5.447 0.008 1 2123 184 186 PRO HB2 H 2.134 0.012 2 2124 184 186 PRO HB3 H 2.011 0.008 2 2125 184 186 PRO HD2 H 3.565 0.007 2 2126 184 186 PRO HD3 H 3.475 0.006 2 2127 184 186 PRO HG2 H 1.809 0.010 2 2128 184 186 PRO HG3 H 1.510 0.014 2 2129 184 186 PRO C C 175.628 0.007 1 2130 184 186 PRO CA C 63.063 0.106 1 2131 184 186 PRO CB C 33.754 0.090 1 2132 184 186 PRO CD C 48.725 0.062 1 2133 184 186 PRO CG C 24.576 0.088 1 2134 185 187 LEU H H 8.131 0.004 1 2135 185 187 LEU HA H 3.977 0.008 1 2136 185 187 LEU HB2 H 1.660 0.012 2 2137 185 187 LEU HB3 H 1.891 0.010 2 2138 185 187 LEU HD1 H 0.856 0.008 2 2139 185 187 LEU HD2 H 0.779 0.011 2 2140 185 187 LEU HG H 1.636 0.012 1 2141 185 187 LEU C C 178.026 0.005 1 2142 185 187 LEU CA C 58.565 0.085 1 2143 185 187 LEU CB C 40.500 0.095 1 2144 185 187 LEU CD1 C 24.461 0.126 2 2145 185 187 LEU CD2 C 23.586 0.122 2 2146 185 187 LEU CG C 27.691 0.109 1 2147 185 187 LEU N N 126.288 0.052 1 2148 186 188 LYS H H 8.140 0.004 1 2149 186 188 LYS HA H 3.978 0.009 1 2150 186 188 LYS HB2 H 1.482 0.007 2 2151 186 188 LYS HB3 H 1.421 0.007 2 2152 186 188 LYS HD2 H 1.620 0.013 2 2153 186 188 LYS HD3 H 1.620 0.013 2 2154 186 188 LYS HE2 H 2.945 0.011 2 2155 186 188 LYS HE3 H 2.945 0.011 2 2156 186 188 LYS HG2 H 1.382 0.008 2 2157 186 188 LYS HG3 H 1.318 0.006 2 2158 186 188 LYS C C 178.850 0.020 1 2159 186 188 LYS CA C 60.369 0.073 1 2160 186 188 LYS CB C 31.779 0.083 1 2161 186 188 LYS CD C 29.358 0.110 1 2162 186 188 LYS CE C 41.716 0.078 1 2163 186 188 LYS CG C 24.296 0.110 1 2164 186 188 LYS N N 119.089 0.044 1 2165 187 189 THR H H 7.840 0.005 1 2166 187 189 THR HA H 4.144 0.012 1 2167 187 189 THR HB H 4.183 0.008 1 2168 187 189 THR HG2 H 1.071 0.010 1 2169 187 189 THR C C 176.508 0.012 1 2170 187 189 THR CA C 68.006 0.095 1 2171 187 189 THR CB C 67.133 0.102 1 2172 187 189 THR CG2 C 22.573 0.094 1 2173 187 189 THR N N 117.570 0.032 1 2174 188 190 LEU H H 7.986 0.006 1 2175 188 190 LEU HA H 3.994 0.009 1 2176 188 190 LEU HB2 H 2.241 0.013 2 2177 188 190 LEU HB3 H 2.241 0.013 2 2178 188 190 LEU HD1 H 0.820 0.009 2 2179 188 190 LEU HD2 H 0.741 0.008 2 2180 188 190 LEU HG H 1.944 0.008 1 2181 188 190 LEU C C 175.608 0.028 1 2182 188 190 LEU CA C 57.509 0.102 1 2183 188 190 LEU CB C 41.565 0.091 1 2184 188 190 LEU CD1 C 25.343 0.119 2 2185 188 190 LEU CD2 C 23.882 0.086 2 2186 188 190 LEU CG C 26.567 0.085 1 2187 188 190 LEU N N 120.023 0.044 1 2188 189 191 ARG H H 7.771 0.004 1 2189 189 191 ARG HA H 4.436 0.010 1 2190 189 191 ARG HB2 H 1.970 0.008 2 2191 189 191 ARG HB3 H 1.899 0.006 2 2192 189 191 ARG HD2 H 3.312 0.008 2 2193 189 191 ARG HD3 H 3.215 0.007 2 2194 189 191 ARG HE H 7.461 0.003 1 2195 189 191 ARG HG2 H 1.774 0.011 2 2196 189 191 ARG HG3 H 1.774 0.011 2 2197 189 191 ARG C C 174.651 0.009 1 2198 189 191 ARG CA C 55.957 0.098 1 2199 189 191 ARG CB C 31.503 0.095 1 2200 189 191 ARG CD C 43.530 0.077 1 2201 189 191 ARG CG C 28.196 0.075 1 2202 189 191 ARG N N 114.508 0.035 1 2203 189 191 ARG NE N 83.862 0.029 1 2204 190 192 GLN H H 7.494 0.003 1 2205 190 192 GLN HA H 4.540 0.009 1 2206 190 192 GLN HB2 H 2.185 0.013 2 2207 190 192 GLN HB3 H 2.185 0.013 2 2208 190 192 GLN HE21 H 7.371 0.002 2 2209 190 192 GLN HE22 H 6.895 0.002 2 2210 190 192 GLN HG2 H 2.384 0.007 2 2211 190 192 GLN HG3 H 2.328 0.008 2 2212 190 192 GLN C C 175.550 0.037 1 2213 190 192 GLN CA C 57.590 0.084 1 2214 190 192 GLN CB C 29.300 0.114 1 2215 190 192 GLN CD C 179.752 0.011 1 2216 190 192 GLN CG C 33.840 0.092 1 2217 190 192 GLN N N 118.334 0.039 1 2218 190 192 GLN NE2 N 111.407 0.033 1 2219 191 193 ALA H H 8.495 0.005 1 2220 191 193 ALA HA H 4.188 0.010 1 2221 191 193 ALA HB H 1.607 0.007 1 2222 191 193 ALA C C 180.252 0.018 1 2223 191 193 ALA CA C 55.845 0.105 1 2224 191 193 ALA CB C 18.551 0.071 1 2225 191 193 ALA N N 124.328 0.038 1 2226 192 194 ALA H H 8.931 0.004 1 2227 192 194 ALA HA H 4.050 0.009 1 2228 192 194 ALA HB H 1.496 0.009 1 2229 192 194 ALA C C 178.351 0.001 1 2230 192 194 ALA CA C 55.404 0.092 1 2231 192 194 ALA CB C 18.593 0.078 1 2232 192 194 ALA N N 115.152 0.041 1 2233 193 195 ILE H H 7.084 0.004 1 2234 193 195 ILE HA H 3.578 0.005 1 2235 193 195 ILE HB H 2.055 0.013 1 2236 193 195 ILE HD1 H 0.771 0.008 1 2237 193 195 ILE HG12 H 1.632 0.011 2 2238 193 195 ILE HG13 H 1.182 0.007 2 2239 193 195 ILE HG2 H 0.853 0.009 1 2240 193 195 ILE C C 178.260 0.004 1 2241 193 195 ILE CA C 63.798 0.107 1 2242 193 195 ILE CB C 35.477 0.091 1 2243 193 195 ILE CD1 C 11.136 0.089 1 2244 193 195 ILE CG1 C 28.309 0.120 1 2245 193 195 ILE CG2 C 17.610 0.101 1 2246 193 195 ILE N N 115.106 0.031 1 2247 194 196 CYS H H 7.941 0.005 1 2248 194 196 CYS HA H 4.694 0.006 1 2249 194 196 CYS HB2 H 3.400 0.017 2 2250 194 196 CYS HB3 H 3.065 0.010 2 2251 194 196 CYS C C 176.971 0.016 1 2252 194 196 CYS CA C 57.579 0.104 1 2253 194 196 CYS CB C 37.145 0.115 1 2254 194 196 CYS N N 116.640 0.047 1 2255 195 197 LYS H H 8.044 0.005 1 2256 195 197 LYS HA H 4.329 0.008 1 2257 195 197 LYS HB2 H 2.017 0.011 2 2258 195 197 LYS HB3 H 1.907 0.009 2 2259 195 197 LYS HD2 H 1.844 0.012 2 2260 195 197 LYS HD3 H 1.844 0.012 2 2261 195 197 LYS HE2 H 3.110 0.008 2 2262 195 197 LYS HE3 H 3.110 0.008 2 2263 195 197 LYS HG2 H 1.697 0.009 2 2264 195 197 LYS HG3 H 1.594 0.014 2 2265 195 197 LYS C C 178.959 0.041 1 2266 195 197 LYS CA C 57.807 0.084 1 2267 195 197 LYS CB C 31.456 0.104 1 2268 195 197 LYS CD C 27.948 0.089 1 2269 195 197 LYS CE C 41.879 0.079 1 2270 195 197 LYS CG C 24.579 0.136 1 2271 195 197 LYS N N 121.175 0.048 1 2272 196 198 ILE H H 8.297 0.005 1 2273 196 198 ILE HA H 3.389 0.006 1 2274 196 198 ILE HB H 1.762 0.009 1 2275 196 198 ILE HD1 H 0.184 0.009 1 2276 196 198 ILE HG12 H 1.607 0.009 2 2277 196 198 ILE HG13 H 0.223 0.010 2 2278 196 198 ILE HG2 H 0.646 0.010 1 2279 196 198 ILE C C 177.955 0.038 1 2280 196 198 ILE CA C 65.736 0.098 1 2281 196 198 ILE CB C 38.369 0.102 1 2282 196 198 ILE CD1 C 13.217 0.103 1 2283 196 198 ILE CG1 C 29.567 0.100 1 2284 196 198 ILE CG2 C 17.336 0.079 1 2285 196 198 ILE N N 122.128 0.066 1 2286 197 199 ALA H H 9.154 0.006 1 2287 197 199 ALA HA H 3.996 0.008 1 2288 197 199 ALA HB H 1.707 0.008 1 2289 197 199 ALA C C 178.173 0.029 1 2290 197 199 ALA CA C 55.832 0.108 1 2291 197 199 ALA CB C 17.435 0.092 1 2292 197 199 ALA N N 122.554 0.051 1 2293 198 200 GLU H H 8.279 0.005 1 2294 198 200 GLU HA H 2.213 0.006 1 2295 198 200 GLU HB2 H 2.013 0.012 2 2296 198 200 GLU HB3 H 1.923 0.009 2 2297 198 200 GLU HG2 H 2.209 0.005 2 2298 198 200 GLU HG3 H 2.209 0.005 2 2299 198 200 GLU C C 177.267 0.019 1 2300 198 200 GLU CA C 59.584 0.057 1 2301 198 200 GLU CB C 29.472 0.119 1 2302 198 200 GLU CD C 184.276 . 1 2303 198 200 GLU CG C 35.662 0.105 1 2304 198 200 GLU N N 120.410 0.034 1 2305 199 201 ALA H H 7.335 0.003 1 2306 199 201 ALA HA H 4.085 0.009 1 2307 199 201 ALA HB H 1.536 0.010 1 2308 199 201 ALA C C 180.873 0.031 1 2309 199 201 ALA CA C 55.275 0.092 1 2310 199 201 ALA CB C 17.279 0.104 1 2311 199 201 ALA N N 120.473 0.017 1 2312 200 202 CYS H H 7.996 0.005 1 2313 200 202 CYS HA H 4.031 0.011 1 2314 200 202 CYS HB2 H 3.662 0.010 2 2315 200 202 CYS HB3 H 2.404 0.011 2 2316 200 202 CYS C C 176.993 0.040 1 2317 200 202 CYS CA C 62.759 0.111 1 2318 200 202 CYS CB C 26.536 0.091 1 2319 200 202 CYS N N 116.436 0.059 1 2320 201 203 TYR H H 8.626 0.005 1 2321 201 203 TYR HA H 3.883 0.009 1 2322 201 203 TYR HB2 H 2.743 0.011 2 2323 201 203 TYR HB3 H 2.541 0.005 2 2324 201 203 TYR HD1 H 7.194 0.013 3 2325 201 203 TYR HD2 H 7.194 0.013 3 2326 201 203 TYR HE1 H 6.706 0.008 3 2327 201 203 TYR HE2 H 6.706 0.008 3 2328 201 203 TYR C C 178.403 0.051 1 2329 201 203 TYR CA C 63.262 0.090 1 2330 201 203 TYR CB C 37.689 0.117 1 2331 201 203 TYR CD1 C 132.402 0.134 3 2332 201 203 TYR CD2 C 132.402 0.134 3 2333 201 203 TYR CE1 C 116.678 0.078 3 2334 201 203 TYR CE2 C 116.678 0.078 3 2335 201 203 TYR N N 119.225 0.039 1 2336 202 204 ILE H H 8.528 0.005 1 2337 202 204 ILE HA H 3.963 0.005 1 2338 202 204 ILE HB H 2.088 0.006 1 2339 202 204 ILE HD1 H 0.946 0.005 1 2340 202 204 ILE HG12 H 1.921 0.009 2 2341 202 204 ILE HG13 H 1.274 0.009 2 2342 202 204 ILE HG2 H 1.143 0.006 1 2343 202 204 ILE C C 180.315 0.006 1 2344 202 204 ILE CA C 65.729 0.073 1 2345 202 204 ILE CB C 37.876 0.079 1 2346 202 204 ILE CD1 C 13.508 0.059 1 2347 202 204 ILE CG1 C 29.115 0.097 1 2348 202 204 ILE CG2 C 16.942 0.091 1 2349 202 204 ILE N N 123.309 0.076 1 2350 203 205 SER H H 7.319 0.004 1 2351 203 205 SER HA H 4.548 0.010 1 2352 203 205 SER HB2 H 4.287 0.009 2 2353 203 205 SER HB3 H 3.912 0.011 2 2354 203 205 SER C C 174.975 . 1 2355 203 205 SER CA C 63.369 0.102 1 2356 203 205 SER CB C 62.798 0.109 1 2357 203 205 SER N N 117.951 0.069 1 2358 204 206 VAL H H 7.850 0.005 1 2359 204 206 VAL HA H 3.543 0.008 1 2360 204 206 VAL HB H 2.196 0.012 1 2361 204 206 VAL HG1 H 0.807 0.009 2 2362 204 206 VAL HG2 H 1.016 0.009 2 2363 204 206 VAL C C 179.124 0.029 1 2364 204 206 VAL CA C 66.649 0.108 1 2365 204 206 VAL CB C 32.162 0.092 1 2366 204 206 VAL CG1 C 23.079 0.124 2 2367 204 206 VAL CG2 C 20.178 0.129 2 2368 204 206 VAL N N 121.281 0.032 1 2369 205 207 VAL H H 8.890 0.004 1 2370 205 207 VAL HA H 3.554 0.009 1 2371 205 207 VAL HB H 2.136 0.009 1 2372 205 207 VAL HG1 H 1.222 0.009 2 2373 205 207 VAL HG2 H 0.629 0.006 2 2374 205 207 VAL C C 177.185 0.003 1 2375 205 207 VAL CA C 66.378 0.128 1 2376 205 207 VAL CB C 30.313 0.095 1 2377 205 207 VAL CG1 C 25.149 0.098 2 2378 205 207 VAL CG2 C 22.287 0.071 2 2379 205 207 VAL N N 119.215 0.037 1 2380 206 208 HIS H H 8.489 0.003 1 2381 206 208 HIS HA H 3.749 0.010 1 2382 206 208 HIS HB2 H 3.050 0.009 2 2383 206 208 HIS HB3 H 2.775 0.010 2 2384 206 208 HIS HD2 H 6.564 0.008 1 2385 206 208 HIS HE1 H 8.256 0.005 1 2386 206 208 HIS C C 176.093 0.003 1 2387 206 208 HIS CA C 60.112 0.094 1 2388 206 208 HIS CB C 26.946 0.105 1 2389 206 208 HIS CD2 C 120.223 0.092 1 2390 206 208 HIS CE1 C 134.359 0.078 1 2391 206 208 HIS N N 121.200 0.054 1 2392 207 209 ASN H H 7.614 0.005 1 2393 207 209 ASN HA H 4.423 0.007 1 2394 207 209 ASN HB2 H 3.181 0.012 2 2395 207 209 ASN HB3 H 2.736 0.009 2 2396 207 209 ASN HD21 H 8.925 0.007 2 2397 207 209 ASN HD22 H 8.628 0.006 2 2398 207 209 ASN C C 178.812 0.005 1 2399 207 209 ASN CA C 55.252 0.114 1 2400 207 209 ASN CB C 36.986 0.133 1 2401 207 209 ASN N N 117.796 0.029 1 2402 207 209 ASN ND2 N 113.919 0.038 1 2403 208 210 ILE H H 7.532 0.004 1 2404 208 210 ILE HA H 3.398 0.010 1 2405 208 210 ILE HB H 1.822 0.010 1 2406 208 210 ILE HD1 H 0.694 0.015 1 2407 208 210 ILE HG12 H 2.007 0.010 2 2408 208 210 ILE HG13 H 0.762 0.010 2 2409 208 210 ILE HG2 H 0.560 0.010 1 2410 208 210 ILE C C 176.534 0.028 1 2411 208 210 ILE CA C 66.797 0.107 1 2412 208 210 ILE CB C 37.990 0.092 1 2413 208 210 ILE CD1 C 12.671 0.079 1 2414 208 210 ILE CG1 C 28.516 0.129 1 2415 208 210 ILE CG2 C 17.310 0.104 1 2416 208 210 ILE N N 124.187 0.029 1 2417 209 211 ARG H H 8.316 0.006 1 2418 209 211 ARG HA H 3.480 0.011 1 2419 209 211 ARG HB2 H 1.809 0.007 2 2420 209 211 ARG HB3 H 1.404 0.012 2 2421 209 211 ARG HD2 H 3.377 0.007 2 2422 209 211 ARG HD3 H 3.174 0.010 2 2423 209 211 ARG HE H 6.143 0.006 1 2424 209 211 ARG HG2 H 1.680 0.015 2 2425 209 211 ARG HG3 H 1.680 0.015 2 2426 209 211 ARG C C 178.360 0.006 1 2427 209 211 ARG CA C 59.691 0.095 1 2428 209 211 ARG CB C 30.031 0.134 1 2429 209 211 ARG CD C 43.371 0.113 1 2430 209 211 ARG CG C 28.045 0.095 1 2431 209 211 ARG N N 121.049 0.041 1 2432 209 211 ARG NE N 82.998 0.031 1 2433 210 212 ALA H H 9.008 0.005 1 2434 210 212 ALA HA H 3.999 0.008 1 2435 210 212 ALA HB H 1.235 0.009 1 2436 210 212 ALA C C 181.415 0.002 1 2437 210 212 ALA CA C 54.684 0.080 1 2438 210 212 ALA CB C 18.797 0.089 1 2439 210 212 ALA N N 120.832 0.055 1 2440 211 213 SER H H 8.130 0.005 1 2441 211 213 SER HA H 4.011 0.009 1 2442 211 213 SER C C 175.747 . 1 2443 211 213 SER CA C 62.675 0.136 1 2444 211 213 SER CB C 62.323 . 1 2445 211 213 SER N N 115.384 0.047 1 2446 212 214 ALA H H 8.392 0.005 1 2447 212 214 ALA HA H 4.656 0.009 1 2448 212 214 ALA HB H 1.522 0.008 1 2449 212 214 ALA C C 178.530 0.004 1 2450 212 214 ALA CA C 53.535 0.121 1 2451 212 214 ALA CB C 17.666 0.091 1 2452 212 214 ALA N N 124.481 0.061 1 2453 213 215 LYS H H 7.349 0.004 1 2454 213 215 LYS HA H 4.157 0.011 1 2455 213 215 LYS HB2 H 1.903 0.009 2 2456 213 215 LYS HB3 H 1.903 0.009 2 2457 213 215 LYS HD2 H 1.691 0.010 2 2458 213 215 LYS HD3 H 1.691 0.010 2 2459 213 215 LYS HE2 H 2.977 0.013 2 2460 213 215 LYS HE3 H 2.977 0.013 2 2461 213 215 LYS HG2 H 1.668 0.013 2 2462 213 215 LYS HG3 H 1.447 0.013 2 2463 213 215 LYS C C 177.284 . 1 2464 213 215 LYS CA C 58.312 0.114 1 2465 213 215 LYS CB C 32.852 0.101 1 2466 213 215 LYS CD C 29.074 0.137 1 2467 213 215 LYS CE C 41.801 0.093 1 2468 213 215 LYS CG C 24.922 0.097 1 2469 213 215 LYS N N 116.096 0.041 1 2470 214 216 ILE H H 7.003 0.005 1 2471 214 216 ILE HA H 4.159 0.007 1 2472 214 216 ILE HB H 1.789 0.007 1 2473 214 216 ILE HD1 H 0.470 0.005 1 2474 214 216 ILE HG12 H 1.270 0.008 2 2475 214 216 ILE HG13 H 1.270 0.008 2 2476 214 216 ILE HG2 H 0.657 0.007 1 2477 214 216 ILE C C 176.577 0.008 1 2478 214 216 ILE CA C 60.997 0.060 1 2479 214 216 ILE CB C 39.042 0.097 1 2480 214 216 ILE CD1 C 12.048 0.069 1 2481 214 216 ILE CG1 C 26.582 0.104 1 2482 214 216 ILE CG2 C 17.570 0.053 1 2483 214 216 ILE N N 112.822 0.072 1 2484 215 217 LEU H H 8.347 0.003 1 2485 215 217 LEU HA H 4.801 0.009 1 2486 215 217 LEU HB2 H 1.811 0.012 2 2487 215 217 LEU HB3 H 1.325 0.011 2 2488 215 217 LEU HD1 H 0.621 0.007 2 2489 215 217 LEU HD2 H 0.827 0.006 2 2490 215 217 LEU HG H 1.717 0.007 1 2491 215 217 LEU C C 174.761 . 1 2492 215 217 LEU CA C 52.389 0.080 1 2493 215 217 LEU CB C 41.889 0.096 1 2494 215 217 LEU CD1 C 25.688 0.102 2 2495 215 217 LEU CD2 C 22.787 0.097 2 2496 215 217 LEU CG C 26.965 0.132 1 2497 215 217 LEU N N 123.223 0.046 1 2498 216 218 PRO HA H 3.861 0.009 1 2499 216 218 PRO HB2 H 1.953 0.009 2 2500 216 218 PRO HB3 H 2.177 0.006 2 2501 216 218 PRO HD2 H 3.675 0.011 2 2502 216 218 PRO HD3 H 3.675 0.011 2 2503 216 218 PRO HG2 H 2.054 0.010 2 2504 216 218 PRO HG3 H 2.054 0.010 2 2505 216 218 PRO C C 177.026 0.021 1 2506 216 218 PRO CA C 62.067 0.101 1 2507 216 218 PRO CB C 31.859 0.116 1 2508 216 218 PRO CD C 50.274 0.092 1 2509 216 218 PRO CG C 27.510 0.104 1 2510 217 219 ALA H H 8.810 0.004 1 2511 217 219 ALA HA H 4.286 0.008 1 2512 217 219 ALA HB H 0.680 0.011 1 2513 217 219 ALA C C 179.274 0.008 1 2514 217 219 ALA CA C 55.570 0.083 1 2515 217 219 ALA CB C 17.537 0.082 1 2516 217 219 ALA N N 126.695 0.041 1 2517 218 220 SER H H 8.257 0.003 1 2518 218 220 SER HA H 4.649 0.011 1 2519 218 220 SER HB2 H 4.105 0.013 2 2520 218 220 SER HB3 H 3.868 0.012 2 2521 218 220 SER C C 174.896 0.041 1 2522 218 220 SER CA C 59.057 0.067 1 2523 218 220 SER CB C 62.469 0.101 1 2524 218 220 SER N N 110.423 0.042 1 2525 219 221 SER H H 8.003 0.005 1 2526 219 221 SER HA H 4.162 0.007 1 2527 219 221 SER HB2 H 3.676 0.008 2 2528 219 221 SER HB3 H 3.566 0.010 2 2529 219 221 SER C C 171.879 0.010 1 2530 219 221 SER CA C 61.110 0.063 1 2531 219 221 SER CB C 62.755 0.087 1 2532 219 221 SER N N 117.533 0.051 1 2533 220 222 PHE H H 7.547 0.006 1 2534 220 222 PHE HA H 4.096 0.013 1 2535 220 222 PHE HB2 H 3.181 0.012 2 2536 220 222 PHE HB3 H 2.076 0.006 2 2537 220 222 PHE HD1 H 7.124 0.019 3 2538 220 222 PHE HD2 H 7.124 0.019 3 2539 220 222 PHE HE1 H 6.846 0.011 3 2540 220 222 PHE HE2 H 6.846 0.011 3 2541 220 222 PHE HZ H 6.950 0.011 1 2542 220 222 PHE C C 175.723 0.005 1 2543 220 222 PHE CA C 58.848 0.109 1 2544 220 222 PHE CB C 40.947 0.095 1 2545 220 222 PHE CD1 C 131.968 0.131 3 2546 220 222 PHE CD2 C 131.968 0.131 3 2547 220 222 PHE CE1 C 129.987 0.149 3 2548 220 222 PHE CE2 C 129.987 0.149 3 2549 220 222 PHE CZ C 128.903 0.139 1 2550 220 222 PHE N N 114.246 0.046 1 2551 221 223 PHE H H 7.143 0.006 1 2552 221 223 PHE HA H 6.146 0.008 1 2553 221 223 PHE HB2 H 3.205 0.008 2 2554 221 223 PHE HB3 H 2.604 0.008 2 2555 221 223 PHE HD1 H 7.178 0.010 3 2556 221 223 PHE HD2 H 7.178 0.010 3 2557 221 223 PHE C C 175.070 0.014 1 2558 221 223 PHE CA C 54.889 0.090 1 2559 221 223 PHE CB C 43.731 0.125 1 2560 221 223 PHE CD1 C 132.172 0.152 3 2561 221 223 PHE CD2 C 132.172 0.152 3 2562 221 223 PHE N N 111.122 0.052 1 2563 222 224 GLU H H 7.970 0.008 1 2564 222 224 GLU HA H 4.370 0.005 1 2565 222 224 GLU HB2 H 1.975 0.009 2 2566 222 224 GLU HB3 H 1.861 0.007 2 2567 222 224 GLU HG2 H 2.079 0.007 2 2568 222 224 GLU HG3 H 2.079 0.007 2 2569 222 224 GLU C C 175.903 0.006 1 2570 222 224 GLU CA C 56.174 0.122 1 2571 222 224 GLU CB C 31.430 0.102 1 2572 222 224 GLU CD C 182.150 . 1 2573 222 224 GLU CG C 36.018 0.108 1 2574 222 224 GLU N N 119.895 0.078 1 2575 223 225 ASN H H 8.426 0.005 1 2576 223 225 ASN HA H 4.725 0.009 1 2577 223 225 ASN HB2 H 2.877 0.007 2 2578 223 225 ASN HB3 H 2.877 0.007 2 2579 223 225 ASN HD21 H 7.659 0.004 2 2580 223 225 ASN HD22 H 7.029 0.003 2 2581 223 225 ASN C C 174.087 0.008 1 2582 223 225 ASN CA C 52.970 0.075 1 2583 223 225 ASN CB C 37.893 0.131 1 2584 223 225 ASN CG C 178.132 . 1 2585 223 225 ASN N N 116.559 0.050 1 2586 223 225 ASN ND2 N 112.041 0.072 1 2587 224 226 LEU H H 8.092 0.002 1 2588 224 226 LEU HA H 4.257 0.005 1 2589 224 226 LEU HB2 H 1.654 0.007 2 2590 224 226 LEU HB3 H 1.524 0.009 2 2591 224 226 LEU HD1 H 0.854 0.009 2 2592 224 226 LEU HD2 H 0.886 0.009 2 2593 224 226 LEU HG H 1.633 0.014 1 2594 224 226 LEU C C 175.764 0.016 1 2595 224 226 LEU CA C 55.499 0.064 1 2596 224 226 LEU CB C 42.319 0.121 1 2597 224 226 LEU CD1 C 24.582 0.176 2 2598 224 226 LEU CD2 C 25.351 0.105 2 2599 224 226 LEU CG C 26.888 0.112 1 2600 224 226 LEU N N 120.591 0.032 1 2601 225 227 ASN H H 7.791 0.002 1 2602 225 227 ASN HA H 4.429 0.005 1 2603 225 227 ASN HB2 H 2.739 0.010 2 2604 225 227 ASN HB3 H 2.658 0.008 2 2605 225 227 ASN HD21 H 7.402 0.004 2 2606 225 227 ASN HD22 H 6.756 0.001 2 2607 225 227 ASN C C 179.020 . 1 2608 225 227 ASN CA C 54.452 0.052 1 2609 225 227 ASN CB C 40.532 0.081 1 2610 225 227 ASN CG C 178.159 0.004 1 2611 225 227 ASN N N 124.329 0.027 1 2612 225 227 ASN ND2 N 112.628 0.041 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HCABGCO' '3D HCCH-TOCSY' '3D 15N-separated HOHAHA-HSQC' '3D 15N-separated NOESY-HSQC' '3D 13C/15N-separated NOESY-HSQC' '3D 13C-separated NOESY-HSQC' '3D 13C/13C-separated NOESY-HSQC' '2D 13C-filtered NOESY' '3D 13C-filtered/13C-selected NOESY-HSQC' stop_ loop_ _Sample_label $15N $13C_15N_in_100%_D2O $13C_15N stop_ _Sample_conditions_label $pH_6.0_35C _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'JH III' _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 1 300 1 JH3 HA H 2.655 0.004 1 2 300 1 JH3 H2 H 6.104 0.005 1 3 300 1 JH3 H6 H 4.743 0.003 1 4 300 1 JH3 H8 H 1.955 0.008 2 5 300 1 JH3 H8A H 1.435 0.012 2 6 300 1 JH3 H3' H 1.184 0.003 1 7 300 1 JH3 H3'A H 1.184 0.003 1 8 300 1 JH3 H3'B H 1.184 0.003 1 9 300 1 JH3 H7' H 1.150 0.004 1 10 300 1 JH3 H7'A H 1.150 0.004 1 11 300 1 JH3 H7'B H 1.150 0.004 1 12 300 1 JH3 H4 H 1.968 0.015 2 13 300 1 JH3 H4A H 1.968 0.015 2 14 300 1 JH3 HB' H -0.101 0.004 1 15 300 1 JH3 HB'A H -0.101 0.004 1 16 300 1 JH3 HB'B H -0.101 0.004 1 17 300 1 JH3 H5 H 1.424 0.009 2 18 300 1 JH3 H5A H 1.424 0.009 2 19 300 1 JH3 HC H -0.101 0.004 1 20 300 1 JH3 HCA H -0.101 0.004 1 21 300 1 JH3 HCB H -0.101 0.004 1 22 300 1 JH3 H9 H 1.097 0.006 2 23 300 1 JH3 H9A H 1.097 0.006 2 24 300 1 JH3 HM H 3.468 0.002 1 25 300 1 JH3 HMA H 3.468 0.002 1 26 300 1 JH3 HMB H 3.468 0.002 1 stop_ save_