data_30099 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of human islet amyloid polypeptide in complex with an engineered binding protein ; _BMRB_accession_number 30099 _BMRB_flat_file_name bmr30099.str _Entry_type original _Submission_date 2016-05-23 _Accession_date 2016-05-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirecka E. A. . 2 Feuerstein S. . . 3 Gremer L. . . 4 Schroeder G. F. . 5 Stoldt M. . . 6 Willbold D. . . 7 Hoyer W. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 526 "13C chemical shifts" 320 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-22 original BMRB . stop_ _Original_release_date 2016-09-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; beta-Hairpin of Islet Amyloid Polypeptide Bound to an Aggregation Inhibitor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27641459 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirecka E. A. . 2 Feuerstein S. . . 3 Gremer L. . . 4 Schroeder G. F. . 5 Stoldt M. . . 6 Willbold D. . . 7 Hoyer W. . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 33474 _Page_last 33474 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Islet amyloid polypeptide, HI18' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_2 'entity_2, 2' $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Islet amyloid polypeptide' _Molecular_mass 3909.304 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; KCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 CYS 3 3 ASN 4 4 THR 5 5 ALA 6 6 THR 7 7 CYS 8 8 ALA 9 9 THR 10 10 GLN 11 11 ARG 12 12 LEU 13 13 ALA 14 14 ASN 15 15 PHE 16 16 LEU 17 17 VAL 18 18 HIS 19 19 SER 20 20 SER 21 21 ASN 22 22 ASN 23 23 PHE 24 24 GLY 25 25 ALA 26 26 ILE 27 27 LEU 28 28 SER 29 29 SER 30 30 THR 31 31 ASN 32 32 VAL 33 33 GLY 34 34 SER 35 35 ASN 36 36 THR 37 37 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HI18 _Molecular_mass 7804.660 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 69 _Mol_residue_sequence ; MHHHHHHVNSVDNKFNKEME SAGGEIVYLPNLNPDQLCAF IHSIHDDPSQSANLLAEAKK LNDAQAPKW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 MET 2 -8 HIS 3 -7 HIS 4 -6 HIS 5 -5 HIS 6 -4 HIS 7 -3 HIS 8 -2 VAL 9 -1 ASN 10 0 SER 11 1 VAL 12 2 ASP 13 3 ASN 14 4 LYS 15 5 PHE 16 6 ASN 17 7 LYS 18 8 GLU 19 9 MET 20 10 GLU 21 11 SER 22 12 ALA 23 13 GLY 24 14 GLY 25 15 GLU 26 16 ILE 27 17 VAL 28 18 TYR 29 19 LEU 30 20 PRO 31 21 ASN 32 22 LEU 33 23 ASN 34 24 PRO 35 25 ASP 36 26 GLN 37 27 LEU 38 28 CYS 39 29 ALA 40 30 PHE 41 31 ILE 42 32 HIS 43 33 SER 44 34 ILE 45 35 HIS 46 36 ASP 47 37 ASP 48 38 PRO 49 39 SER 50 40 GLN 51 41 SER 52 42 ALA 53 43 ASN 54 44 LEU 55 45 LEU 56 46 ALA 57 47 GLU 58 48 ALA 59 49 LYS 60 50 LYS 61 51 LEU 62 52 ASN 63 53 ASP 64 54 ALA 65 55 GLN 66 56 ALA 67 57 PRO 68 58 LYS 69 59 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Cell_type _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa . . PANCREAS B-CELL IAPP $entity_2 . 32630 . . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . PLASMID PET302 $entity_2 'recombinant technology' . . . . PLASMID PET302 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.40 mM [U-13C; U-15N] ISLET AMYLOID POLYPEPTIDE, 0.48 mM HI18, 20 mM sodium phosphate, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.48 mM 'natural abundance' $entity_1 0.40 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.48 mM ISLET AMYLOID POLYPEPTIDE, 0.40 mM [U-13C; U-15N] HI18, 20 mM sodium phosphate, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.40 mM '[U-13C; U-15N]' $entity_1 0.48 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version 7.9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name VNMRJ _Version 2.3A loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.779 internal indirect . . . 0.251 water H 1 protons ppm 4.779 internal direct . . . 1.0 water N 15 protons ppm 4.779 internal indirect . . . 0.101 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts of chain A, B, C' loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNHA' '3D HNCACB' '3D 1H-15N NOESY' '3D HNCO' '3D HCCH-COSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 10 GLN H H 8.228 0.001 1 2 10 10 GLN HA H 4.392 0.012 1 3 10 10 GLN HB2 H 1.976 0.02 2 4 10 10 GLN HB3 H 2.040 0.02 2 5 10 10 GLN HG2 H 2.314 0.006 2 6 10 10 GLN HG3 H 2.314 0.006 2 7 10 10 GLN HE21 H 6.842 . 1 8 10 10 GLN HE22 H 7.470 . 1 9 10 10 GLN CA C 55.777 0.016 1 10 10 10 GLN CB C 30.099 0.032 1 11 10 10 GLN CG C 33.933 0.031 1 12 10 10 GLN N N 122.695 0.011 1 13 11 11 ARG H H 8.320 0.002 1 14 11 11 ARG HA H 4.515 0.004 1 15 11 11 ARG HB2 H 1.688 0.007 2 16 11 11 ARG HB3 H 1.689 0.006 2 17 11 11 ARG HG2 H 1.515 0.006 2 18 11 11 ARG HG3 H 1.632 0.009 2 19 11 11 ARG HD2 H 3.099 0.007 2 20 11 11 ARG HD3 H 3.110 0.012 2 21 11 11 ARG CA C 55.642 0.035 1 22 11 11 ARG CB C 31.826 0.021 1 23 11 11 ARG CG C 27.252 0.041 1 24 11 11 ARG CD C 43.550 0.014 1 25 11 11 ARG N N 121.904 0.017 1 26 12 12 LEU H H 8.385 0.004 1 27 12 12 LEU HA H 4.537 0.006 1 28 12 12 LEU HB2 H 1.509 0.01 1 29 12 12 LEU HB3 H 1.509 0.01 1 30 12 12 LEU HG H 1.497 0.003 1 31 12 12 LEU HD1 H 0.847 0.009 2 32 12 12 LEU HD2 H 0.790 0.002 2 33 12 12 LEU CA C 54.315 0.023 1 34 12 12 LEU CB C 44.094 0.012 1 35 12 12 LEU CG C 27.096 0.063 1 36 12 12 LEU CD1 C 24.999 0.003 2 37 12 12 LEU CD2 C 24.326 0.024 2 38 12 12 LEU N N 123.150 0.062 1 39 13 13 ALA H H 8.052 0.004 1 40 13 13 ALA HA H 4.895 0.008 1 41 13 13 ALA HB H 1.045 0.005 1 42 13 13 ALA CA C 50.978 0.031 1 43 13 13 ALA CB C 19.994 0.031 1 44 13 13 ALA N N 122.453 0.016 1 45 14 14 ASN H H 8.472 0.01 1 46 14 14 ASN HA H 4.816 0.009 1 47 14 14 ASN HB2 H 2.582 0.007 2 48 14 14 ASN HB3 H 2.583 0.006 2 49 14 14 ASN HD21 H 6.711 0.003 1 50 14 14 ASN HD22 H 7.204 0.002 1 51 14 14 ASN C C 173.534 . 1 52 14 14 ASN CA C 51.966 0.06 1 53 14 14 ASN CB C 42.120 0.022 1 54 14 14 ASN N N 118.945 0.024 1 55 14 14 ASN ND2 N 112.198 0.026 1 56 15 15 PHE H H 8.844 0.006 1 57 15 15 PHE HA H 5.091 0.009 1 58 15 15 PHE HB2 H 3.086 0.008 2 59 15 15 PHE HB3 H 2.910 0.009 2 60 15 15 PHE HD1 H 7.342 0.005 3 61 15 15 PHE HD2 H 7.342 0.005 3 62 15 15 PHE C C 173.825 . 1 63 15 15 PHE CA C 57.999 0.078 1 64 15 15 PHE CB C 41.572 0.029 1 65 15 15 PHE N N 121.092 0.05 1 66 16 16 LEU H H 8.345 0.006 1 67 16 16 LEU HA H 5.168 . 1 68 16 16 LEU HB2 H 1.397 0.005 2 69 16 16 LEU HB3 H 0.967 0.009 2 70 16 16 LEU HG H 1.204 0.003 1 71 16 16 LEU HD1 H 0.504 0.004 2 72 16 16 LEU HD2 H 0.496 0.01 2 73 16 16 LEU C C 173.404 . 1 74 16 16 LEU CA C 53.488 0.03 1 75 16 16 LEU CB C 44.569 0.058 1 76 16 16 LEU CG C 25.347 0.02 1 77 16 16 LEU CD1 C 27.762 0.029 2 78 16 16 LEU CD2 C 24.306 0.045 2 79 16 16 LEU N N 119.630 0.039 1 80 17 17 VAL H H 8.582 0.006 1 81 17 17 VAL HA H 4.585 0.021 1 82 17 17 VAL HB H 1.781 0.009 1 83 17 17 VAL HG1 H 0.780 0.008 2 84 17 17 VAL HG2 H 0.859 0.008 2 85 17 17 VAL C C 173.816 . 1 86 17 17 VAL CA C 60.262 0.046 1 87 17 17 VAL CB C 35.180 0.061 1 88 17 17 VAL CG1 C 21.472 0.017 2 89 17 17 VAL CG2 C 21.194 0.007 2 90 17 17 VAL N N 116.758 0.085 1 91 18 18 HIS H H 8.924 0.005 1 92 18 18 HIS HA H 5.191 0.006 1 93 18 18 HIS HB2 H 2.865 0.005 2 94 18 18 HIS HB3 H 3.178 0.006 2 95 18 18 HIS HD2 H 6.885 0.009 1 96 18 18 HIS C C 176.232 . 1 97 18 18 HIS CA C 55.131 0.113 1 98 18 18 HIS CB C 33.944 0.069 1 99 18 18 HIS N N 128.307 0.044 1 100 19 19 SER H H 8.361 0.005 1 101 19 19 SER HA H 3.921 0.003 1 102 19 19 SER HB2 H 3.777 0.017 1 103 19 19 SER HB3 H 3.777 0.017 1 104 19 19 SER CA C 60.382 0.111 1 105 19 19 SER CB C 62.338 0.047 1 106 19 19 SER N N 121.988 0.035 1 107 20 20 SER C C 174.715 . 1 108 21 21 ASN H H 8.254 0.01 1 109 21 21 ASN C C 173.629 . 1 110 21 21 ASN CA C 53.115 0.005 1 111 21 21 ASN CB C 38.633 . 1 112 21 21 ASN N N 118.657 0.066 1 113 22 22 ASN H H 7.651 0.003 1 114 22 22 ASN HA H 4.287 0.0 1 115 22 22 ASN HB2 H 2.527 0.006 1 116 22 22 ASN HB3 H 2.527 0.006 1 117 22 22 ASN C C 173.705 . 1 118 22 22 ASN CA C 53.065 0.071 1 119 22 22 ASN CB C 39.526 0.065 1 120 22 22 ASN N N 116.780 0.048 1 121 23 23 PHE H H 8.809 0.008 1 122 23 23 PHE HA H 5.102 0.003 1 123 23 23 PHE HB2 H 3.077 0.01 2 124 23 23 PHE HB3 H 3.089 0.01 2 125 23 23 PHE HD1 H 7.273 0.004 3 126 23 23 PHE HD2 H 7.273 0.004 3 127 23 23 PHE C C 175.312 . 1 128 23 23 PHE CA C 58.086 0.068 1 129 23 23 PHE CB C 41.577 0.024 1 130 23 23 PHE N N 123.706 0.095 1 131 24 24 GLY H H 8.431 0.005 1 132 24 24 GLY HA2 H 3.447 0.012 2 133 24 24 GLY HA3 H 4.469 0.012 2 134 24 24 GLY C C 169.704 . 1 135 24 24 GLY CA C 45.568 0.041 1 136 24 24 GLY N N 111.092 0.05 1 137 25 25 ALA H H 8.492 0.007 1 138 25 25 ALA HA H 5.177 0.006 1 139 25 25 ALA HB H 1.124 0.006 1 140 25 25 ALA C C 174.375 . 1 141 25 25 ALA CA C 50.067 0.035 1 142 25 25 ALA CB C 23.264 0.061 1 143 25 25 ALA N N 119.105 0.042 1 144 26 26 ILE H H 8.488 0.006 1 145 26 26 ILE HA H 4.710 0.003 1 146 26 26 ILE HB H 1.452 0.007 1 147 26 26 ILE HG12 H 1.287 0.004 2 148 26 26 ILE HG13 H 0.828 0.004 2 149 26 26 ILE HG2 H 0.832 0.004 1 150 26 26 ILE HD1 H 0.690 0.003 1 151 26 26 ILE C C 174.300 . 1 152 26 26 ILE CA C 58.747 0.042 1 153 26 26 ILE CB C 41.831 0.056 1 154 26 26 ILE CG1 C 28.329 0.039 1 155 26 26 ILE CG2 C 16.273 0.022 1 156 26 26 ILE CD1 C 14.305 0.037 1 157 26 26 ILE N N 117.210 0.051 1 158 27 27 LEU H H 8.724 0.006 1 159 27 27 LEU HA H 4.903 0.005 1 160 27 27 LEU HB2 H 1.419 0.012 2 161 27 27 LEU HB3 H 1.538 0.007 2 162 27 27 LEU HG H 1.506 0.012 1 163 27 27 LEU HD1 H 0.680 0.006 2 164 27 27 LEU HD2 H 0.794 0.007 2 165 27 27 LEU C C 176.596 . 1 166 27 27 LEU CA C 53.500 0.076 1 167 27 27 LEU CB C 42.612 0.026 1 168 27 27 LEU CG C 26.775 0.036 1 169 27 27 LEU CD1 C 24.004 0.047 2 170 27 27 LEU CD2 C 24.995 0.015 2 171 27 27 LEU N N 128.187 0.046 1 172 28 28 SER H H 8.799 0.007 1 173 28 28 SER HA H 4.581 0.005 1 174 28 28 SER HB2 H 3.780 0.02 2 175 28 28 SER HB3 H 3.798 0.03 2 176 28 28 SER C C 173.941 . 1 177 28 28 SER CA C 57.860 0.115 1 178 28 28 SER CB C 64.845 0.045 1 179 28 28 SER N N 119.334 0.048 1 180 29 29 SER H H 8.612 0.004 1 181 29 29 SER HA H 4.719 0.008 1 182 29 29 SER HB2 H 3.821 0.011 2 183 29 29 SER HB3 H 3.851 0.02 2 184 29 29 SER C C 174.618 . 1 185 29 29 SER CA C 58.173 0.094 1 186 29 29 SER CB C 64.165 0.034 1 187 29 29 SER N N 117.799 0.061 1 188 30 30 THR H H 8.296 0.003 1 189 30 30 THR HA H 4.358 0.007 1 190 30 30 THR HB H 4.178 0.002 1 191 30 30 THR HG2 H 1.132 0.003 1 192 30 30 THR C C 173.983 . 1 193 30 30 THR CA C 61.703 0.08 1 194 30 30 THR CB C 69.826 0.044 1 195 30 30 THR CG2 C 21.653 0.01 1 196 30 30 THR N N 115.727 0.03 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts of chain A, B, C' loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNHA' '3D HNCACB' '3D 1H-15N NOESY' '3D HNCO' '3D HCCH-COSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_2, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 15 25 GLU H H 8.205 0.006 1 2 15 25 GLU HA H 4.328 0.006 1 3 15 25 GLU HB2 H 1.791 0.003 2 4 15 25 GLU HB3 H 1.867 0.002 2 5 15 25 GLU HG2 H 2.155 0.004 2 6 15 25 GLU HG3 H 2.086 0.004 2 7 15 25 GLU CA C 56.014 0.023 1 8 15 25 GLU CB C 31.460 0.001 1 9 15 25 GLU CG C 36.083 0.004 1 10 15 25 GLU N N 119.608 0.027 1 11 16 26 ILE H H 8.096 0.009 1 12 16 26 ILE HA H 4.357 0.009 1 13 16 26 ILE HB H 1.471 0.005 1 14 16 26 ILE HG12 H 0.823 0.008 1 15 16 26 ILE HG2 H 0.284 0.006 1 16 16 26 ILE HD1 H 0.817 0.01 1 17 16 26 ILE CA C 60.970 0.093 1 18 16 26 ILE CB C 40.266 0.019 1 19 16 26 ILE CG1 C 28.627 0.0 1 20 16 26 ILE CG2 C 18.823 0.014 1 21 16 26 ILE CD1 C 13.711 0.023 1 22 16 26 ILE N N 121.439 0.054 1 23 17 27 VAL H H 8.671 0.007 1 24 17 27 VAL HA H 4.203 0.009 1 25 17 27 VAL HB H 1.919 0.007 1 26 17 27 VAL HG1 H 0.750 0.006 2 27 17 27 VAL HG2 H 0.846 0.005 2 28 17 27 VAL CA C 61.334 0.027 1 29 17 27 VAL CB C 33.537 0.039 1 30 17 27 VAL CG1 C 21.049 0.051 2 31 17 27 VAL CG2 C 21.490 0.039 2 32 17 27 VAL N N 128.271 0.116 1 33 18 28 TYR H H 8.476 0.01 1 34 18 28 TYR HA H 4.526 0.014 1 35 18 28 TYR HB2 H 2.781 0.003 2 36 18 28 TYR HB3 H 3.032 0.002 2 37 18 28 TYR HD1 H 7.033 0.009 3 38 18 28 TYR HD2 H 7.033 0.009 3 39 18 28 TYR HE1 H 6.579 0.005 3 40 18 28 TYR HE2 H 6.579 0.005 3 41 18 28 TYR CA C 58.067 0.052 1 42 18 28 TYR CB C 39.528 0.043 1 43 18 28 TYR N N 127.038 0.119 1 44 19 29 LEU H H 8.128 0.011 1 45 19 29 LEU HA H 4.820 0.001 1 46 19 29 LEU HB2 H 1.472 0.012 2 47 19 29 LEU HB3 H 1.444 0.009 2 48 19 29 LEU HG H 1.361 0.022 1 49 19 29 LEU HD1 H 0.521 0.01 2 50 19 29 LEU HD2 H 0.519 0.011 2 51 19 29 LEU CA C 52.077 0.021 1 52 19 29 LEU CB C 42.938 0.034 1 53 19 29 LEU CG C 25.679 0.059 1 54 19 29 LEU CD1 C 25.887 0.008 2 55 19 29 LEU CD2 C 23.060 0.037 2 56 19 29 LEU N N 120.767 0.026 1 57 20 30 PRO HA H 4.594 0.013 1 58 20 30 PRO HB3 H 2.238 0.024 1 59 20 30 PRO HG2 H 1.866 0.042 2 60 20 30 PRO HG3 H 1.827 0.018 2 61 20 30 PRO HD2 H 3.336 0.007 2 62 20 30 PRO HD3 H 3.703 0.004 2 63 20 30 PRO CA C 64.695 0.126 1 64 20 30 PRO CB C 32.745 0.0 1 65 20 30 PRO CG C 27.238 0.072 1 66 20 30 PRO CD C 50.922 0.09 1 67 21 31 ASN H H 8.771 0.007 1 68 21 31 ASN HA H 4.928 0.01 1 69 21 31 ASN HB2 H 2.724 0.019 2 70 21 31 ASN HB3 H 2.914 0.01 2 71 21 31 ASN CA C 52.658 0.022 1 72 21 31 ASN CB C 38.804 0.019 1 73 21 31 ASN N N 113.297 0.068 1 74 22 32 LEU H H 6.931 0.015 1 75 22 32 LEU HA H 4.357 0.01 1 76 22 32 LEU HB2 H 1.600 0.012 2 77 22 32 LEU HB3 H 1.597 0.013 2 78 22 32 LEU HG H 1.651 0.023 1 79 22 32 LEU HD1 H 0.783 0.008 2 80 22 32 LEU HD2 H 0.677 0.005 2 81 22 32 LEU CA C 54.693 0.05 1 82 22 32 LEU CB C 42.364 0.037 1 83 22 32 LEU CG C 28.139 0.088 1 84 22 32 LEU CD1 C 25.534 . 2 85 22 32 LEU CD2 C 22.869 0.026 2 86 22 32 LEU N N 120.437 0.079 1 87 23 33 ASN H H 8.847 0.007 1 88 23 33 ASN HA H 4.750 0.023 1 89 23 33 ASN HB2 H 3.097 0.012 2 90 23 33 ASN HB3 H 2.739 0.007 2 91 23 33 ASN HD21 H 7.624 0.011 1 92 23 33 ASN HD22 H 7.167 0.004 1 93 23 33 ASN CA C 51.358 0.002 1 94 23 33 ASN CB C 36.911 0.039 1 95 23 33 ASN N N 121.816 0.061 1 96 24 34 PRO HA H 3.695 0.012 1 97 24 34 PRO HB2 H 1.118 0.007 2 98 24 34 PRO HB3 H 1.105 0.015 2 99 24 34 PRO HG2 H 1.276 0.005 2 100 24 34 PRO HG3 H 1.534 0.006 2 101 24 34 PRO HD2 H 3.268 0.014 2 102 24 34 PRO HD3 H 3.486 0.008 2 103 24 34 PRO CA C 66.089 0.086 1 104 24 34 PRO CB C 31.545 0.026 1 105 24 34 PRO CG C 27.757 0.002 1 106 24 34 PRO CD C 49.512 0.023 1 107 25 35 ASP H H 7.874 0.012 1 108 25 35 ASP HA H 4.436 0.006 1 109 25 35 ASP HB2 H 2.675 0.011 1 110 25 35 ASP HB3 H 2.675 0.011 1 111 25 35 ASP CA C 57.662 0.07 1 112 25 35 ASP CB C 40.003 0.087 1 113 25 35 ASP N N 116.588 0.047 1 114 26 36 GLN H H 8.281 0.006 1 115 26 36 GLN HA H 4.049 0.0 1 116 26 36 GLN HB2 H 1.703 0.004 2 117 26 36 GLN HB3 H 2.446 0.004 2 118 26 36 GLN HG2 H 2.623 0.013 2 119 26 36 GLN HG3 H 2.312 0.032 2 120 26 36 GLN CA C 58.295 0.068 1 121 26 36 GLN CB C 28.353 0.017 1 122 26 36 GLN CG C 34.112 0.034 1 123 26 36 GLN N N 116.619 0.021 1 124 27 37 LEU H H 8.581 0.007 1 125 27 37 LEU HA H 4.034 0.005 1 126 27 37 LEU HB2 H 1.193 0.01 2 127 27 37 LEU HB3 H 1.664 0.006 2 128 27 37 LEU HG H 1.523 0.007 1 129 27 37 LEU HD1 H 0.845 0.007 2 130 27 37 LEU HD2 H 0.807 0.013 2 131 27 37 LEU CA C 58.167 0.023 1 132 27 37 LEU CB C 42.265 0.041 1 133 27 37 LEU CG C 27.139 0.033 1 134 27 37 LEU CD1 C 25.071 0.03 2 135 27 37 LEU CD2 C 25.467 0.04 2 136 27 37 LEU N N 121.171 0.048 1 137 29 39 ALA H H 8.032 0.006 1 138 29 39 ALA HA H 4.221 0.012 1 139 29 39 ALA HB H 1.481 0.006 1 140 29 39 ALA CA C 55.512 0.004 1 141 29 39 ALA CB C 17.714 0.003 1 142 29 39 ALA N N 122.258 0.039 1 143 30 40 PHE H H 7.790 0.006 1 144 30 40 PHE HA H 4.484 0.004 1 145 30 40 PHE HB2 H 3.219 0.004 2 146 30 40 PHE HB3 H 3.219 0.004 2 147 30 40 PHE HD1 H 7.157 0.003 3 148 30 40 PHE HD2 H 7.157 0.003 3 149 30 40 PHE CA C 61.082 0.045 1 150 30 40 PHE CB C 38.591 0.004 1 151 30 40 PHE N N 120.027 0.0 1 152 31 41 ILE H H 8.297 0.012 1 153 31 41 ILE HA H 3.297 0.015 1 154 31 41 ILE HB H 1.752 0.008 1 155 31 41 ILE HG12 H 0.459 0.004 2 156 31 41 ILE HG13 H 1.303 0.003 2 157 31 41 ILE HG2 H 0.529 0.006 1 158 31 41 ILE HD1 H 0.259 0.008 1 159 31 41 ILE CA C 64.455 0.027 1 160 31 41 ILE CB C 37.836 0.145 1 161 31 41 ILE CG1 C 28.646 0.062 1 162 31 41 ILE CG2 C 17.924 0.035 1 163 31 41 ILE CD1 C 14.015 0.067 1 164 31 41 ILE N N 119.697 0.029 1 165 32 42 HIS H H 8.196 0.006 1 166 32 42 HIS HA H 4.057 0.012 1 167 32 42 HIS HB2 H 3.221 0.006 2 168 32 42 HIS HB3 H 3.221 0.006 2 169 32 42 HIS CA C 60.828 0.056 1 170 32 42 HIS CB C 28.782 0.068 1 171 32 42 HIS N N 117.182 0.036 1 172 33 43 SER H H 8.470 0.003 1 173 33 43 SER HA H 4.283 0.014 1 174 33 43 SER CA C 62.913 0.051 1 175 33 43 SER N N 116.850 0.021 1 176 34 44 ILE H H 8.025 0.009 1 177 34 44 ILE HA H 3.642 0.01 1 178 34 44 ILE HB H 1.724 0.006 1 179 34 44 ILE HG12 H 1.208 0.013 2 180 34 44 ILE HG13 H 1.002 0.01 2 181 34 44 ILE HG2 H 0.722 0.007 1 182 34 44 ILE HD1 H 0.665 0.009 1 183 34 44 ILE CA C 63.721 0.036 1 184 34 44 ILE CB C 37.355 0.055 1 185 34 44 ILE CG1 C 28.160 0.029 1 186 34 44 ILE CG2 C 17.795 0.035 1 187 34 44 ILE CD1 C 13.015 0.037 1 188 34 44 ILE N N 119.920 0.059 1 189 35 45 HIS H H 7.364 0.011 1 190 35 45 HIS HA H 4.198 0.015 1 191 35 45 HIS HB2 H 3.278 0.022 2 192 35 45 HIS HB3 H 3.305 0.021 2 193 35 45 HIS CA C 59.211 0.045 1 194 35 45 HIS CB C 28.959 0.11 1 195 35 45 HIS N N 118.069 0.046 1 196 36 46 ASP H H 8.409 0.007 1 197 36 46 ASP HA H 4.420 0.01 1 198 36 46 ASP HB2 H 2.723 0.01 2 199 36 46 ASP HB3 H 2.723 0.01 2 200 36 46 ASP CA C 56.413 0.016 1 201 36 46 ASP CB C 40.741 0.054 1 202 36 46 ASP N N 118.358 0.044 1 203 37 47 ASP H H 7.514 0.007 1 204 37 47 ASP HA H 4.955 0.003 1 205 37 47 ASP HB2 H 2.957 0.009 2 206 37 47 ASP HB3 H 2.422 0.011 2 207 37 47 ASP CA C 51.579 0.032 1 208 37 47 ASP CB C 40.482 0.075 1 209 37 47 ASP N N 115.303 0.031 1 210 38 48 PRO HA H 4.447 0.014 1 211 38 48 PRO HB2 H 1.964 0.007 2 212 38 48 PRO HB3 H 2.395 0.011 2 213 38 48 PRO HG2 H 2.034 0.018 2 214 38 48 PRO HG3 H 2.034 0.017 2 215 38 48 PRO HD2 H 3.721 0.009 2 216 38 48 PRO HD3 H 3.479 0.015 2 217 38 48 PRO CA C 64.612 0.052 1 218 38 48 PRO CB C 31.802 0.052 1 219 38 48 PRO CG C 27.245 0.054 1 220 38 48 PRO CD C 50.147 0.041 1 221 39 49 SER H H 8.408 0.006 1 222 39 49 SER HA H 4.375 0.01 1 223 39 49 SER HB2 H 4.024 0.01 1 224 39 49 SER HB3 H 4.024 0.01 1 225 39 49 SER CA C 61.338 0.032 1 226 39 49 SER CB C 62.578 . 1 227 39 49 SER N N 115.297 0.033 1 228 40 50 GLN H H 7.787 0.01 1 229 40 50 GLN HA H 4.692 0.01 1 230 40 50 GLN HB2 H 2.631 0.007 2 231 40 50 GLN HB3 H 1.914 0.017 2 232 40 50 GLN HG2 H 2.423 0.009 2 233 40 50 GLN HG3 H 2.253 0.004 2 234 40 50 GLN CA C 54.814 0.03 1 235 40 50 GLN CB C 28.522 0.062 1 236 40 50 GLN CG C 33.851 0.013 1 237 40 50 GLN N N 120.236 0.096 1 238 41 51 SER H H 7.725 0.008 1 239 41 51 SER HA H 3.941 0.022 1 240 41 51 SER HB2 H 4.001 0.004 1 241 41 51 SER HB3 H 4.001 0.004 1 242 41 51 SER CA C 63.261 0.038 1 243 41 51 SER CB C 62.856 0.037 1 244 41 51 SER N N 115.615 0.034 1 245 42 52 ALA H H 8.628 0.006 1 246 42 52 ALA HA H 4.164 0.006 1 247 42 52 ALA HB H 1.428 0.005 1 248 42 52 ALA CA C 55.802 0.033 1 249 42 52 ALA CB C 17.766 0.019 1 250 42 52 ALA N N 123.042 0.087 1 251 43 53 ASN H H 7.967 0.011 1 252 43 53 ASN HA H 4.548 0.007 1 253 43 53 ASN HB2 H 2.895 0.005 2 254 43 53 ASN HB3 H 2.895 0.005 2 255 43 53 ASN CA C 55.900 0.04 1 256 43 53 ASN CB C 38.235 0.037 1 257 43 53 ASN N N 118.633 0.07 1 258 44 54 LEU H H 8.698 0.013 1 259 44 54 LEU HA H 4.177 0.003 1 260 44 54 LEU HB2 H 1.947 0.008 2 261 44 54 LEU HB3 H 1.423 0.022 2 262 44 54 LEU HG H 1.863 0.009 1 263 44 54 LEU HD1 H 0.996 0.008 2 264 44 54 LEU HD2 H 0.706 0.012 2 265 44 54 LEU CA C 57.951 0.009 1 266 44 54 LEU CB C 42.223 0.043 1 267 44 54 LEU CG C 27.278 0.004 1 268 44 54 LEU CD1 C 22.823 0.039 2 269 44 54 LEU CD2 C 26.199 0.052 2 270 44 54 LEU N N 121.643 0.07 1 271 45 55 LEU H H 8.938 0.007 1 272 45 55 LEU HA H 4.122 0.02 1 273 45 55 LEU HB2 H 1.868 0.001 2 274 45 55 LEU HB3 H 1.838 0.009 2 275 45 55 LEU HG H 1.657 0.004 1 276 45 55 LEU HD1 H 0.882 0.008 2 277 45 55 LEU HD2 H 0.842 0.002 2 278 45 55 LEU CA C 58.074 0.041 1 279 45 55 LEU CB C 41.516 0.029 1 280 45 55 LEU CG C 27.596 0.043 1 281 45 55 LEU CD1 C 25.422 0.01 2 282 45 55 LEU CD2 C 23.831 0.021 2 283 45 55 LEU N N 122.085 0.078 1 284 46 56 ALA H H 7.792 0.006 1 285 46 56 ALA HA H 4.081 0.006 1 286 46 56 ALA HB H 1.571 0.005 1 287 46 56 ALA CA C 55.464 0.029 1 288 46 56 ALA CB C 17.751 0.015 1 289 46 56 ALA N N 121.477 0.066 1 290 47 57 GLU H H 8.001 0.006 1 291 47 57 GLU HA H 4.042 0.01 1 292 47 57 GLU HB2 H 2.176 0.005 2 293 47 57 GLU HB3 H 2.175 0.005 2 294 47 57 GLU HG2 H 2.405 0.007 2 295 47 57 GLU HG3 H 2.410 0.007 2 296 47 57 GLU CA C 58.974 0.04 1 297 47 57 GLU CB C 29.485 0.047 1 298 47 57 GLU CG C 36.062 0.027 1 299 47 57 GLU N N 118.387 0.065 1 300 48 58 ALA H H 8.200 0.007 1 301 48 58 ALA HA H 4.005 0.012 1 302 48 58 ALA HB H 0.852 0.008 1 303 48 58 ALA CA C 55.092 0.025 1 304 48 58 ALA CB C 16.877 0.044 1 305 48 58 ALA N N 125.115 0.114 1 306 49 59 LYS H H 8.466 0.007 1 307 49 59 LYS HA H 3.674 0.006 1 308 49 59 LYS HB2 H 1.964 0.006 2 309 49 59 LYS HB3 H 1.742 0.006 2 310 49 59 LYS HG2 H 1.483 0.04 2 311 49 59 LYS HG3 H 1.434 0.013 2 312 49 59 LYS HD2 H 1.744 0.006 2 313 49 59 LYS HD3 H 1.621 0.02 2 314 49 59 LYS HE2 H 3.050 0.012 1 315 49 59 LYS HE3 H 3.050 0.012 1 316 49 59 LYS CA C 59.408 0.045 1 317 49 59 LYS CB C 32.461 0.035 1 318 49 59 LYS CG C 25.411 0.055 1 319 49 59 LYS CD C 29.331 0.109 1 320 49 59 LYS CE C 42.035 0.257 1 321 49 59 LYS N N 118.710 0.038 1 322 50 60 LYS H H 7.634 0.009 1 323 50 60 LYS HA H 4.083 0.004 1 324 50 60 LYS HB2 H 1.909 0.001 1 325 50 60 LYS HB3 H 1.909 0.001 1 326 50 60 LYS CA C 59.702 0.039 1 327 50 60 LYS CB C 32.516 0.03 1 328 50 60 LYS N N 119.802 0.058 1 329 51 61 LEU H H 7.974 0.008 1 330 51 61 LEU HA H 4.111 0.009 1 331 51 61 LEU HB2 H 1.564 0.009 2 332 51 61 LEU HB3 H 1.770 0.001 2 333 51 61 LEU HG H 1.347 0.008 1 334 51 61 LEU HD1 H 0.837 0.013 2 335 51 61 LEU HD2 H 0.849 0.009 2 336 51 61 LEU CA C 57.562 0.017 1 337 51 61 LEU CB C 42.056 0.043 1 338 51 61 LEU CG C 26.678 0.026 1 339 51 61 LEU CD1 C 24.919 . 2 340 51 61 LEU CD2 C 23.268 0.049 2 341 51 61 LEU N N 122.812 0.097 1 342 52 62 ASN H H 8.516 0.007 1 343 52 62 ASN HA H 3.812 0.018 1 344 52 62 ASN HB2 H 2.380 0.006 2 345 52 62 ASN HB3 H 3.072 0.003 2 346 52 62 ASN CA C 58.010 0.089 1 347 52 62 ASN CB C 41.175 0.168 1 348 52 62 ASN N N 117.295 0.119 1 349 53 63 ASP H H 8.340 0.007 1 350 53 63 ASP HA H 4.425 0.015 1 351 53 63 ASP HB2 H 2.721 0.005 2 352 53 63 ASP HB3 H 2.721 0.005 2 353 53 63 ASP CA C 56.838 0.042 1 354 53 63 ASP CB C 39.886 0.044 1 355 53 63 ASP N N 119.654 0.056 1 356 54 64 ALA H H 8.064 0.007 1 357 54 64 ALA HA H 4.229 0.006 1 358 54 64 ALA HB H 1.555 0.004 1 359 54 64 ALA CA C 54.149 0.018 1 360 54 64 ALA CB C 18.428 0.028 1 361 54 64 ALA N N 123.340 0.093 1 362 55 65 GLN H H 7.456 0.007 1 363 55 65 GLN HA H 4.377 0.007 1 364 55 65 GLN CA C 54.999 0.021 1 365 55 65 GLN CB C 28.317 . 1 366 55 65 GLN N N 115.223 0.063 1 367 56 66 ALA H H 7.129 0.014 1 368 56 66 ALA HA H 4.310 0.004 1 369 56 66 ALA HB H 1.387 0.004 1 370 56 66 ALA CA C 50.944 0.014 1 371 56 66 ALA CB C 17.878 0.001 1 372 56 66 ALA N N 124.154 0.021 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts of chain A, B, C' loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNHA' '3D HNCACB' '3D 1H-15N NOESY' '3D HNCO' '3D HCCH-COSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_2, 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 14 24 GLY H H 8.100 0.001 1 2 14 24 GLY HA3 H 3.945 0.007 1 3 14 24 GLY CA C 45.110 0.003 1 4 14 24 GLY N N 108.144 0.005 1 5 15 25 GLU H H 8.188 0.007 1 6 15 25 GLU HA H 4.358 0.004 1 7 15 25 GLU HB2 H 1.969 0.004 2 8 15 25 GLU HB3 H 1.860 0.002 2 9 15 25 GLU HG2 H 2.099 0.006 2 10 15 25 GLU HG3 H 2.185 0.003 2 11 15 25 GLU CA C 55.716 0.03 1 12 15 25 GLU CB C 31.175 0.011 1 13 15 25 GLU CG C 36.094 0.025 1 14 15 25 GLU N N 120.225 0.091 1 15 16 26 ILE H H 8.210 0.006 1 16 16 26 ILE HA H 3.916 0.013 1 17 16 26 ILE HB H 1.297 0.005 1 18 16 26 ILE HG12 H 0.545 0.017 1 19 16 26 ILE HG2 H -0.081 0.009 1 20 16 26 ILE HD1 H 0.768 0.005 1 21 16 26 ILE CA C 62.060 0.022 1 22 16 26 ILE CB C 39.212 0.042 1 23 16 26 ILE CG1 C 28.857 0.03 1 24 16 26 ILE CG2 C 16.735 0.019 1 25 16 26 ILE CD1 C 13.811 0.033 1 26 16 26 ILE N N 123.835 0.053 1 27 17 27 VAL H H 8.806 0.01 1 28 17 27 VAL HA H 4.069 0.017 1 29 17 27 VAL HB H 1.964 0.01 1 30 17 27 VAL HG1 H 0.747 0.003 2 31 17 27 VAL HG2 H 0.860 0.014 2 32 17 27 VAL CA C 61.133 0.015 1 33 17 27 VAL CB C 33.040 0.083 1 34 17 27 VAL CG1 C 21.013 0.038 2 35 17 27 VAL CG2 C 20.761 0.09 2 36 17 27 VAL N N 129.921 0.179 1 37 18 28 TYR H H 8.368 0.008 1 38 18 28 TYR HA H 4.828 0.005 1 39 18 28 TYR HB2 H 2.646 0.002 2 40 18 28 TYR HB3 H 3.001 0.003 2 41 18 28 TYR HD1 H 6.826 0.009 3 42 18 28 TYR HD2 H 6.826 0.009 3 43 18 28 TYR HE1 H 6.416 0.005 3 44 18 28 TYR HE2 H 6.416 0.005 3 45 18 28 TYR CA C 59.101 0.029 1 46 18 28 TYR CB C 39.700 0.046 1 47 18 28 TYR N N 125.385 0.095 1 48 19 29 LEU H H 8.350 0.006 1 49 19 29 LEU HA H 4.834 0.013 1 50 19 29 LEU HB2 H 1.520 0.016 2 51 19 29 LEU HB3 H 1.521 0.014 2 52 19 29 LEU HG H 1.385 0.006 1 53 19 29 LEU HD1 H 0.524 0.008 2 54 19 29 LEU HD2 H 0.524 0.007 2 55 19 29 LEU CA C 52.009 0.025 1 56 19 29 LEU CB C 42.962 0.02 1 57 19 29 LEU CG C 25.668 0.061 1 58 19 29 LEU CD1 C 25.605 0.014 2 59 19 29 LEU CD2 C 23.008 0.009 2 60 19 29 LEU N N 119.671 0.039 1 61 20 30 PRO HA H 4.629 0.004 1 62 20 30 PRO HB3 H 2.221 0.015 1 63 20 30 PRO HG2 H 1.921 0.012 2 64 20 30 PRO HG3 H 1.832 0.012 2 65 20 30 PRO HD2 H 3.746 0.002 2 66 20 30 PRO HD3 H 3.369 0.008 2 67 20 30 PRO CA C 64.720 0.058 1 68 20 30 PRO CB C 32.599 0.0 1 69 20 30 PRO CG C 27.076 . 1 70 20 30 PRO CD C 50.907 0.017 1 71 21 31 ASN H H 8.886 0.007 1 72 21 31 ASN HA H 4.915 0.011 1 73 21 31 ASN HB2 H 2.919 0.019 2 74 21 31 ASN HB3 H 2.719 0.009 2 75 21 31 ASN CA C 52.643 0.03 1 76 21 31 ASN CB C 38.742 0.075 1 77 21 31 ASN N N 113.550 0.065 1 78 22 32 LEU H H 6.988 0.009 1 79 22 32 LEU HA H 4.375 0.017 1 80 22 32 LEU HB2 H 1.665 0.008 2 81 22 32 LEU HB3 H 1.665 0.008 2 82 22 32 LEU HG H 1.671 0.013 1 83 22 32 LEU HD1 H 0.679 0.007 2 84 22 32 LEU HD2 H 0.789 0.012 2 85 22 32 LEU CA C 54.617 0.091 1 86 22 32 LEU CB C 42.044 0.025 1 87 22 32 LEU CG C 28.143 0.075 1 88 22 32 LEU CD1 C 22.836 0.015 2 89 22 32 LEU CD2 C 25.410 . 2 90 22 32 LEU N N 120.568 0.064 1 91 23 33 ASN H H 8.821 0.009 1 92 23 33 ASN HA H 4.771 0.019 1 93 23 33 ASN HB2 H 2.740 0.008 2 94 23 33 ASN HB3 H 3.104 0.006 2 95 23 33 ASN HD21 H 7.167 0.005 1 96 23 33 ASN HD22 H 7.615 0.002 1 97 23 33 ASN CA C 51.419 0.04 1 98 23 33 ASN CB C 36.903 0.042 1 99 23 33 ASN N N 121.798 0.159 1 100 24 34 PRO HA H 3.704 0.011 1 101 24 34 PRO HB2 H 1.125 0.016 2 102 24 34 PRO HB3 H 1.102 0.018 2 103 24 34 PRO HG2 H 1.281 0.002 2 104 24 34 PRO HG3 H 1.537 0.011 2 105 24 34 PRO HD2 H 3.485 0.007 2 106 24 34 PRO HD3 H 3.268 0.014 2 107 24 34 PRO CA C 66.127 0.062 1 108 24 34 PRO CB C 31.504 0.083 1 109 24 34 PRO CG C 27.762 0.003 1 110 24 34 PRO CD C 49.512 0.023 1 111 25 35 ASP H H 7.860 0.004 1 112 25 35 ASP HA H 4.425 0.009 1 113 25 35 ASP HB2 H 2.679 0.01 2 114 25 35 ASP HB3 H 2.675 0.011 2 115 25 35 ASP CA C 57.649 0.06 1 116 25 35 ASP CB C 40.003 0.087 1 117 25 35 ASP N N 116.662 0.051 1 118 26 36 GLN H H 8.255 0.022 1 119 26 36 GLN HA H 4.043 . 1 120 26 36 GLN HB2 H 2.446 0.004 2 121 26 36 GLN HB3 H 1.703 0.003 2 122 26 36 GLN HG2 H 2.313 0.037 2 123 26 36 GLN HG3 H 2.624 0.014 2 124 26 36 GLN CA C 58.280 0.07 1 125 26 36 GLN CB C 28.352 0.017 1 126 26 36 GLN CG C 34.092 0.039 1 127 26 36 GLN N N 116.360 0.346 1 128 27 37 LEU H H 8.500 0.004 1 129 27 37 LEU HA H 4.038 0.009 1 130 27 37 LEU HB2 H 1.658 0.007 2 131 27 37 LEU HB3 H 1.201 0.01 2 132 27 37 LEU HG H 1.520 0.006 1 133 27 37 LEU HD1 H 0.846 0.008 2 134 27 37 LEU HD2 H 0.811 0.008 2 135 27 37 LEU CA C 58.180 0.036 1 136 27 37 LEU CB C 42.286 0.022 1 137 27 37 LEU CG C 27.154 0.034 1 138 27 37 LEU CD1 C 25.039 0.041 2 139 27 37 LEU CD2 C 25.487 0.04 2 140 27 37 LEU N N 121.174 0.054 1 141 29 39 ALA H H 8.035 0.01 1 142 29 39 ALA HA H 4.233 0.013 1 143 29 39 ALA HB H 1.480 0.006 1 144 29 39 ALA CA C 55.504 0.014 1 145 29 39 ALA CB C 17.747 0.062 1 146 29 39 ALA N N 122.061 0.033 1 147 30 40 PHE H H 7.815 0.006 1 148 30 40 PHE HA H 4.525 0.003 1 149 30 40 PHE HB2 H 3.226 0.004 1 150 30 40 PHE HB3 H 3.226 0.004 1 151 30 40 PHE HD1 H 7.202 0.011 3 152 30 40 PHE HD2 H 7.202 0.011 3 153 30 40 PHE CA C 60.943 0.033 1 154 30 40 PHE CB C 38.546 0.028 1 155 30 40 PHE N N 120.028 0.071 1 156 31 41 ILE H H 8.371 0.009 1 157 31 41 ILE HA H 3.244 0.008 1 158 31 41 ILE HB H 1.749 0.013 1 159 31 41 ILE HG12 H 1.363 0.012 2 160 31 41 ILE HG13 H 0.256 0.019 2 161 31 41 ILE HG2 H 0.533 0.006 1 162 31 41 ILE HD1 H 0.261 0.005 1 163 31 41 ILE CA C 65.088 0.054 1 164 31 41 ILE CB C 37.961 0.076 1 165 31 41 ILE CG1 C 28.966 0.061 1 166 31 41 ILE CG2 C 17.906 0.024 1 167 31 41 ILE CD1 C 14.307 0.14 1 168 31 41 ILE N N 120.225 0.054 1 169 32 42 HIS H H 8.274 0.008 1 170 32 42 HIS HA H 4.068 0.007 1 171 32 42 HIS HB2 H 3.225 0.007 2 172 32 42 HIS HB3 H 3.225 0.007 2 173 32 42 HIS CA C 60.891 0.067 1 174 32 42 HIS CB C 28.818 0.052 1 175 32 42 HIS N N 117.244 0.036 1 176 33 43 SER H H 8.500 0.004 1 177 33 43 SER HA H 4.290 0.014 1 178 33 43 SER CA C 62.830 0.035 1 179 33 43 SER N N 116.961 0.057 1 180 34 44 ILE H H 7.992 0.008 1 181 34 44 ILE HA H 3.636 0.015 1 182 34 44 ILE HB H 1.858 0.01 1 183 34 44 ILE HG12 H 1.288 0.006 2 184 34 44 ILE HG13 H 1.049 0.012 2 185 34 44 ILE HG2 H 0.780 0.009 1 186 34 44 ILE HD1 H 0.659 0.016 1 187 34 44 ILE CA C 63.702 0.15 1 188 34 44 ILE CB C 37.267 0.077 1 189 34 44 ILE CG1 C 28.623 0.026 1 190 34 44 ILE CG2 C 17.700 0.021 1 191 34 44 ILE CD1 C 12.961 0.031 1 192 34 44 ILE N N 120.772 0.078 1 193 35 45 HIS H H 7.454 0.01 1 194 35 45 HIS HA H 4.174 0.004 1 195 35 45 HIS HB2 H 3.248 0.016 2 196 35 45 HIS HB3 H 3.329 0.032 2 197 35 45 HIS CA C 59.576 0.052 1 198 35 45 HIS CB C 29.377 0.055 1 199 35 45 HIS N N 117.977 0.075 1 200 36 46 ASP H H 8.375 0.007 1 201 36 46 ASP HA H 4.417 0.007 1 202 36 46 ASP HB2 H 2.735 0.007 1 203 36 46 ASP HB3 H 2.735 0.007 1 204 36 46 ASP CA C 56.461 0.047 1 205 36 46 ASP CB C 40.818 0.045 1 206 36 46 ASP N N 118.005 0.046 1 207 37 47 ASP H H 7.455 0.007 1 208 37 47 ASP HA H 4.956 0.003 1 209 37 47 ASP HB2 H 2.424 0.016 2 210 37 47 ASP HB3 H 2.960 0.007 2 211 37 47 ASP CA C 51.576 0.044 1 212 37 47 ASP CB C 40.413 0.055 1 213 37 47 ASP N N 115.366 0.041 1 214 38 48 PRO HA H 4.473 0.011 1 215 38 48 PRO HB2 H 1.963 0.004 2 216 38 48 PRO HB3 H 2.404 0.014 2 217 38 48 PRO HG2 H 2.017 0.013 2 218 38 48 PRO HG3 H 2.016 0.013 2 219 38 48 PRO HD2 H 3.507 0.017 2 220 38 48 PRO HD3 H 3.726 0.017 2 221 38 48 PRO CA C 64.579 0.035 1 222 38 48 PRO CB C 31.850 0.08 1 223 38 48 PRO CG C 27.307 0.059 1 224 38 48 PRO CD C 50.154 0.052 1 225 39 49 SER H H 8.530 0.007 1 226 39 49 SER HA H 4.375 0.007 1 227 39 49 SER HB2 H 4.034 0.003 1 228 39 49 SER HB3 H 4.034 0.003 1 229 39 49 SER CA C 61.604 0.063 1 230 39 49 SER CB C 62.460 0.048 1 231 39 49 SER N N 115.470 0.044 1 232 40 50 GLN H H 7.847 0.01 1 233 40 50 GLN HA H 4.729 0.018 1 234 40 50 GLN HB2 H 1.930 0.013 2 235 40 50 GLN HB3 H 2.663 0.015 2 236 40 50 GLN HG2 H 2.434 0.01 2 237 40 50 GLN HG3 H 2.261 0.005 2 238 40 50 GLN CA C 54.817 0.035 1 239 40 50 GLN CB C 28.394 0.062 1 240 40 50 GLN CG C 33.867 0.024 1 241 40 50 GLN N N 120.502 0.065 1 242 41 51 SER H H 7.834 0.006 1 243 41 51 SER HA H 3.976 0.014 1 244 41 51 SER HB2 H 4.050 0.023 2 245 41 51 SER HB3 H 4.050 0.023 2 246 41 51 SER CA C 64.293 0.026 1 247 41 51 SER CB C 64.115 0.046 1 248 41 51 SER N N 115.884 0.032 1 249 42 52 ALA H H 8.818 0.009 1 250 42 52 ALA HA H 4.041 0.011 1 251 42 52 ALA HB H 1.396 0.007 1 252 42 52 ALA CA C 55.922 0.024 1 253 42 52 ALA CB C 17.874 0.055 1 254 42 52 ALA N N 122.416 0.088 1 255 43 53 ASN H H 8.030 0.008 1 256 43 53 ASN HA H 4.530 0.005 1 257 43 53 ASN HB2 H 2.891 0.003 2 258 43 53 ASN HB3 H 2.891 0.003 2 259 43 53 ASN CA C 55.996 0.055 1 260 43 53 ASN CB C 38.201 0.07 1 261 43 53 ASN N N 118.847 0.038 1 262 44 54 LEU H H 8.880 0.008 1 263 44 54 LEU HA H 4.186 0.007 1 264 44 54 LEU HB2 H 1.411 0.015 2 265 44 54 LEU HB3 H 1.948 0.008 2 266 44 54 LEU HG H 1.866 0.007 1 267 44 54 LEU HD1 H 1.008 0.009 2 268 44 54 LEU HD2 H 0.738 0.011 2 269 44 54 LEU CA C 57.958 0.026 1 270 44 54 LEU CB C 42.279 0.054 1 271 44 54 LEU CG C 27.371 0.032 1 272 44 54 LEU CD1 C 22.799 0.038 2 273 44 54 LEU CD2 C 26.254 0.015 2 274 44 54 LEU N N 121.185 0.048 1 275 45 55 LEU H H 8.724 0.007 1 276 45 55 LEU HA H 4.168 0.007 1 277 45 55 LEU HB2 H 1.965 0.008 2 278 45 55 LEU HB3 H 1.539 0.004 2 279 45 55 LEU HG H 1.675 0.006 1 280 45 55 LEU HD1 H 0.807 0.007 2 281 45 55 LEU HD2 H 0.830 0.002 2 282 45 55 LEU CA C 57.821 0.047 1 283 45 55 LEU CB C 41.868 0.045 1 284 45 55 LEU CG C 27.177 0.045 1 285 45 55 LEU CD1 C 25.790 0.011 2 286 45 55 LEU CD2 C 23.870 0.026 2 287 45 55 LEU N N 121.596 0.079 1 288 46 56 ALA H H 7.849 0.007 1 289 46 56 ALA HA H 4.082 0.008 1 290 46 56 ALA HB H 1.575 0.004 1 291 46 56 ALA CA C 55.407 0.058 1 292 46 56 ALA CB C 17.696 0.031 1 293 46 56 ALA N N 121.717 0.079 1 294 47 57 GLU H H 8.093 0.006 1 295 47 57 GLU HA H 4.035 0.006 1 296 47 57 GLU HB2 H 2.177 0.005 2 297 47 57 GLU HB3 H 2.176 0.005 2 298 47 57 GLU HG2 H 2.412 0.007 2 299 47 57 GLU HG3 H 2.407 0.008 2 300 47 57 GLU CA C 59.051 0.034 1 301 47 57 GLU CB C 29.491 0.042 1 302 47 57 GLU CG C 36.085 0.029 1 303 47 57 GLU N N 118.840 0.032 1 304 48 58 ALA H H 8.151 0.008 1 305 48 58 ALA HA H 3.991 0.011 1 306 48 58 ALA HB H 0.788 0.005 1 307 48 58 ALA CA C 55.004 0.033 1 308 48 58 ALA CB C 16.813 0.029 1 309 48 58 ALA N N 125.019 0.016 1 310 49 59 LYS H H 8.455 0.009 1 311 49 59 LYS HA H 3.672 0.008 1 312 49 59 LYS HB2 H 1.679 0.007 2 313 49 59 LYS HB3 H 2.009 0.006 2 314 49 59 LYS HG2 H 1.454 0.01 2 315 49 59 LYS HG3 H 1.454 0.01 2 316 49 59 LYS HD2 H 1.606 0.004 2 317 49 59 LYS HD3 H 1.743 0.004 2 318 49 59 LYS HE2 H 3.065 0.022 2 319 49 59 LYS HE3 H 3.030 0.016 2 320 49 59 LYS CA C 58.814 0.053 1 321 49 59 LYS CB C 32.168 0.035 1 322 49 59 LYS CG C 25.093 0.023 1 323 49 59 LYS CD C 29.329 0.109 1 324 49 59 LYS CE C 42.034 0.257 1 325 49 59 LYS N N 119.593 0.065 1 326 50 60 LYS H H 7.737 0.007 1 327 50 60 LYS HA H 4.084 0.007 1 328 50 60 LYS HB2 H 1.902 0.002 2 329 50 60 LYS HB3 H 1.902 0.002 2 330 50 60 LYS CA C 59.796 0.004 1 331 50 60 LYS CB C 32.448 0.05 1 332 50 60 LYS N N 120.249 0.083 1 333 51 61 LEU H H 7.907 0.007 1 334 51 61 LEU HA H 4.119 0.008 1 335 51 61 LEU HB2 H 1.527 0.005 2 336 51 61 LEU HB3 H 1.869 0.007 2 337 51 61 LEU HG H 1.328 0.007 1 338 51 61 LEU HD1 H 0.842 0.008 2 339 51 61 LEU HD2 H 0.857 0.009 2 340 51 61 LEU CA C 57.625 0.023 1 341 51 61 LEU CB C 41.805 0.029 1 342 51 61 LEU CG C 26.730 0.046 1 343 51 61 LEU CD1 C 25.341 0.0 2 344 51 61 LEU CD2 C 23.029 0.115 2 345 51 61 LEU N N 122.923 0.076 1 346 52 62 ASN H H 8.601 0.008 1 347 52 62 ASN HA H 3.782 0.02 1 348 52 62 ASN HB2 H 2.379 0.011 2 349 52 62 ASN HB3 H 3.204 0.009 2 350 52 62 ASN CA C 58.019 0.089 1 351 52 62 ASN CB C 41.349 0.057 1 352 52 62 ASN N N 117.530 0.062 1 353 53 63 ASP H H 8.495 0.004 1 354 53 63 ASP HA H 4.410 0.01 1 355 53 63 ASP HB2 H 2.726 0.006 2 356 53 63 ASP HB3 H 2.725 0.006 2 357 53 63 ASP CA C 56.819 0.032 1 358 53 63 ASP CB C 39.683 0.164 1 359 53 63 ASP N N 120.166 0.053 1 360 54 64 ALA H H 8.033 0.005 1 361 54 64 ALA HA H 4.232 0.007 1 362 54 64 ALA HB H 1.554 0.003 1 363 54 64 ALA CA C 54.140 0.017 1 364 54 64 ALA CB C 18.430 0.033 1 365 54 64 ALA N N 123.644 0.081 1 366 55 65 GLN H H 7.454 0.007 1 367 55 65 GLN HA H 4.374 0.008 1 368 55 65 GLN CA C 54.957 0.059 1 369 55 65 GLN CB C 28.371 0.054 1 370 55 65 GLN N N 115.231 0.052 1 371 56 66 ALA H H 7.149 0.009 1 372 56 66 ALA HA H 4.310 0.008 1 373 56 66 ALA HB H 1.390 0.007 1 374 56 66 ALA CA C 50.932 0.013 1 375 56 66 ALA CB C 17.869 0.007 1 376 56 66 ALA N N 124.316 0.071 1 stop_ save_