data_25964 ####################### # 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 25964 _BMRB_flat_file_name bmr25964.str _Entry_type original _Submission_date 2016-01-26 _Accession_date 2016-01-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; An engineered binding protein to human islet amyloid polypeptide (IAPP), beta-wrapin HI18, was selected from a combinatorial protein library based on an engineered binding protein to the amyloid-beta peptide (pdb: 2OTK). The solution structure of the IAPP-HI18-complex reveals a beta-hairpin-conformation in the sequence region 12-28 of IAPP. The beta hairpin is a molecular recognition motif that can be targeted to achieve inhibition of IAPP fibrillation and toxicity. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirecka Ewa A. . 2 Feuerstein Sophie . . 3 Stoldt Matthias . . 4 Willbold Dieter . . 5 Hoyer Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 433 "13C chemical shifts" 354 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-25 original BMRB . stop_ _Original_release_date 2016-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 Ewa A. . 2 Feuerstein Sophie . . 3 Gremer Lothar . . 4 Schroder Gunnar F. . 5 Stoldt Matthias . . 6 Willbold Dieter . . 7 Hoyer Wolfgang . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 6 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD . _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 'Structure of human islet amyloid polypeptide in complex with an engineered binding protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ISLET AMYLOID POLYPEPTIDE' $ISLET_AMYLOID_POLYPEPTIDE 'HI18, 1' $HI18 'HI18, 2' $HI18 stop_ _System_molecular_weight 16970.7848 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ISLET_AMYLOID_POLYPEPTIDE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ISLET_AMYLOID_POLYPEPTIDE _Molecular_mass 3908.322 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; KCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTY ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 CYS 3 ASN 4 THR 5 ALA 6 THR 7 CYS 8 ALA 9 THR 10 GLN 11 ARG 12 LEU 13 ALA 14 ASN 15 PHE 16 LEU 17 VAL 18 HIS 19 SER 20 SER 21 ASN 22 ASN 23 PHE 24 GLY 25 ALA 26 ILE 27 LEU 28 SER 29 SER 30 THR 31 ASN 32 VAL 33 GLY 34 SER 35 ASN 36 THR 37 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP IAPP_HUMAN P10997 . . . . . stop_ save_ save_HI18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HI18 _Molecular_mass 6531.2314 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 59 _Mol_residue_sequence ; VDNKFNKEMESAGGEIVYLP NLNPDQLCAFIHSIHDDPSQ SANLLAEAKKLNDAQAPKW ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ASN 4 LYS 5 PHE 6 ASN 7 LYS 8 GLU 9 MET 10 GLU 11 SER 12 ALA 13 GLY 14 GLY 15 GLU 16 ILE 17 VAL 18 TYR 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 PRO 25 ASP 26 GLN 27 LEU 28 CYS 29 ALA 30 PHE 31 ILE 32 HIS 33 SER 34 ILE 35 HIS 36 ASP 37 ASP 38 PRO 39 SER 40 GLN 41 SER 42 ALA 43 ASN 44 LEU 45 LEU 46 ALA 47 GLU 48 ALA 49 LYS 50 LYS 51 LEU 52 ASN 53 ASP 54 ALA 55 GLN 56 ALA 57 PRO 58 LYS 59 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 5FSF 5FSF . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ISLET_AMYLOID_POLYPEPTIDE Human 9606 Eukaryota Metazoa . . $HI18 unknown . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $ISLET_AMYLOID_POLYPEPTIDE 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) DE3 pET302 $HI18 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) DE3 pET302 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.4 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ISLET_AMYLOID_POLYPEPTIDE 0.40 mM '[U-13C; U-15N]' $HI18 0.96 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.4 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ISLET_AMYLOID_POLYPEPTIDE 0.48 mM 'natural abundance' $HI18 0.80 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version v7.9.2013.021.23.09 loop_ _Vendor _Address _Electronic_address NIH . spin.niddk.nih.gov/NMRPipe stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'conversion, processing' save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version 4.12 loop_ _Vendor _Address _Electronic_address NIH . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VnmrJ _Saveframe_category software _Name VnmrJ _Version v3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Agilent_800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_Agilent_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _Sample_label $sample_1 save_ save_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $sample_1 save_ save_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_2 save_ save_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_2 save_ save_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_2 save_ save_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_2 save_ save_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_2 save_ save_HCCH_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _Sample_label $sample_2 save_ save_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [298], pressure [1], ionStrength [20.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20.000 . mM pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio HDO C 13 protons ppm 4.779 internal indirect . . . 0.251 HDO H 1 protons ppm 4.779 internal direct . . . 1 HDO 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5fsf/ebi/bmrb_iapp_hi18_151217_1_2.str.csh' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '1H-15N HSQC' HNCA HNHA HNCACB '1H-15N NOESY' HNCO 'HCCH COSY' '1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ISLET AMYLOID POLYPEPTIDE' _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 2 CYS HA H 4.709 0.002 1 2 2 2 CYS HB2 H 3.170 0.05 2 3 2 2 CYS HB3 H 3.227 0.05 2 4 2 2 CYS C C 174.129 0.05 1 5 2 2 CYS CA C 55.969 0.039 1 6 2 2 CYS CB C 41.520 0.002 1 7 3 3 ASN H H 8.880 0.002 1 8 3 3 ASN HA H 4.934 0.003 1 9 3 3 ASN HB2 H 2.865 0.05 1 10 3 3 ASN C C 174.942 0.05 1 11 3 3 ASN CA C 53.115 0.066 1 12 3 3 ASN CB C 39.537 0.05 1 13 3 3 ASN N N 123.794 0.02 1 14 4 4 THR H H 7.639 0.006 1 15 4 4 THR HA H 4.516 0.004 1 16 4 4 THR HB H 4.492 0.001 1 17 4 4 THR HG2 H 1.242 0.002 1 18 4 4 THR C C 174.640 0.05 1 19 4 4 THR CA C 61.022 0.008 1 20 4 4 THR CB C 70.811 0.002 1 21 4 4 THR N N 110.990 0.056 1 22 5 5 ALA H H 8.569 0.004 1 23 5 5 ALA HA H 4.170 0.006 1 24 5 5 ALA HB H 1.462 0.005 1 25 5 5 ALA C C 179.253 0.05 1 26 5 5 ALA CA C 54.665 0.077 1 27 5 5 ALA CB C 18.760 0.05 1 28 5 5 ALA N N 122.436 0.023 1 29 6 6 THR H H 7.835 0.003 1 30 6 6 THR HA H 4.315 0.004 1 31 6 6 THR HB H 4.227 0.001 1 32 6 6 THR HG2 H 1.179 0.004 1 33 6 6 THR C C 174.926 0.05 1 34 6 6 THR CA C 62.135 0.019 1 35 6 6 THR CB C 69.462 0.002 1 36 6 6 THR N N 108.349 0.054 1 37 7 7 CYS H H 8.081 0.003 1 38 7 7 CYS HA H 4.628 0.009 1 39 7 7 CYS HB2 H 3.235 0.004 2 40 7 7 CYS HB3 H 3.109 0.002 2 41 7 7 CYS C C 174.476 0.05 1 42 7 7 CYS CA C 55.928 0.016 1 43 7 7 CYS CB C 41.479 0.002 1 44 7 7 CYS N N 120.255 0.039 1 45 8 8 ALA H H 8.146 0.003 1 46 8 8 ALA HA H 4.345 0.006 1 47 8 8 ALA HB H 1.410 0.002 1 48 8 8 ALA C C 177.769 0.05 1 49 8 8 ALA CA C 52.986 0.026 1 50 8 8 ALA CB C 19.209 0.05 1 51 8 8 ALA N N 124.453 0.054 1 52 9 9 THR H H 8.023 0.002 1 53 9 9 THR HA H 4.347 0.016 1 54 9 9 THR HB H 4.215 0.009 1 55 9 9 THR HG2 H 1.182 0.001 1 56 9 9 THR C C 174.368 0.05 1 57 9 9 THR CA C 61.814 0.034 1 58 9 9 THR CB C 69.691 0.002 1 59 9 9 THR N N 112.557 0.062 1 60 10 10 GLN H H 8.227 0.004 1 61 10 10 GLN HA H 4.395 0.017 1 62 10 10 GLN HB2 H 2.055 0.001 2 63 10 10 GLN HB3 H 1.972 0.02 2 64 10 10 GLN HG2 H 2.318 0.002 1 65 10 10 GLN C C 175.216 0.05 1 66 10 10 GLN CA C 55.636 0.039 1 67 10 10 GLN CB C 29.981 0.001 1 68 10 10 GLN N N 122.711 0.029 1 69 11 11 ARG H H 8.319 0.004 1 70 11 11 ARG HA H 4.518 0.001 1 71 11 11 ARG HB2 H 1.689 0.006 1 72 11 11 ARG HG2 H 1.518 0.001 2 73 11 11 ARG HG3 H 1.637 0.001 2 74 11 11 ARG C C 174.945 0.05 1 75 11 11 ARG CA C 55.512 0.039 1 76 11 11 ARG CB C 31.790 0.001 1 77 11 11 ARG N N 121.930 0.046 1 78 12 12 LEU H H 8.382 0.005 1 79 12 12 LEU HA H 4.533 0.006 1 80 12 12 LEU CA C 54.228 0.092 1 81 12 12 LEU CB C 44.054 0.05 1 82 12 12 LEU N N 123.187 0.061 1 83 13 13 ALA H H 8.053 0.002 1 84 13 13 ALA HA H 4.896 0.008 1 85 13 13 ALA HB H 1.046 0.004 1 86 13 13 ALA CA C 50.977 0.029 1 87 13 13 ALA CB C 20.005 0.046 1 88 14 14 ASN H H 8.472 0.01 1 89 14 14 ASN HA H 4.813 0.001 1 90 14 14 ASN HB2 H 2.589 0.007 1 91 14 14 ASN C C 173.534 0.05 1 92 14 14 ASN CA C 51.951 0.066 1 93 14 14 ASN CB C 41.338 0.05 1 94 14 14 ASN N N 118.928 0.021 1 95 15 15 PHE H H 8.843 0.006 1 96 15 15 PHE HA H 5.090 0.007 1 97 15 15 PHE C C 173.825 0.05 1 98 15 15 PHE CA C 57.900 0.022 1 99 15 15 PHE CB C 41.556 0.05 1 100 15 15 PHE N N 121.077 0.047 1 101 16 16 LEU H H 8.343 0.005 1 102 16 16 LEU HA H 5.168 0.05 1 103 16 16 LEU HB2 H 0.970 0.008 2 104 16 16 LEU HB3 H 1.398 0.007 2 105 16 16 LEU HG H 1.203 0.004 1 106 16 16 LEU HD1 H 0.504 0.004 2 107 16 16 LEU HD2 H 0.492 0.014 2 108 16 16 LEU C C 173.404 0.05 1 109 16 16 LEU CA C 53.488 0.03 1 110 16 16 LEU CB C 44.557 0.066 1 111 16 16 LEU CG C 25.369 0.042 1 112 16 16 LEU CD1 C 27.759 0.03 2 113 16 16 LEU CD2 C 24.309 0.045 2 114 16 16 LEU N N 119.612 0.044 1 115 17 17 VAL H H 8.581 0.005 1 116 17 17 VAL HA H 4.585 0.018 1 117 17 17 VAL HB H 1.783 0.007 1 118 17 17 VAL HG1 H 0.781 0.007 2 119 17 17 VAL HG2 H 0.859 0.01 2 120 17 17 VAL C C 173.816 0.05 1 121 17 17 VAL CA C 60.234 0.054 1 122 17 17 VAL CB C 35.181 0.072 1 123 17 17 VAL CG1 C 21.476 0.013 2 124 17 17 VAL CG2 C 21.191 0.01 2 125 17 17 VAL N N 116.731 0.074 1 126 18 18 HIS H H 8.920 0.005 1 127 18 18 HIS HA H 5.192 0.007 1 128 18 18 HIS HD2 H 6.878 0.05 1 129 18 18 HIS C C 176.232 0.05 1 130 18 18 HIS CA C 55.050 0.013 1 131 18 18 HIS CB C 29.626 0.05 1 132 18 18 HIS N N 128.309 0.066 1 133 19 19 SER H H 8.361 0.006 1 134 19 19 SER CA C 60.284 0.075 1 135 19 19 SER N N 122.007 0.021 1 136 20 20 SER C C 174.715 0.05 1 137 21 21 ASN H H 8.254 0.01 1 138 21 21 ASN C C 173.629 0.05 1 139 21 21 ASN CA C 53.115 0.005 1 140 21 21 ASN CB C 38.633 0.05 1 141 21 21 ASN N N 118.657 0.066 1 142 22 22 ASN H H 7.650 0.003 1 143 22 22 ASN C C 173.705 0.05 1 144 22 22 ASN CA C 53.065 0.071 1 145 22 22 ASN CB C 39.489 0.05 1 146 22 22 ASN N N 116.776 0.046 1 147 23 23 PHE H H 8.805 0.006 1 148 23 23 PHE HA H 5.102 0.004 1 149 23 23 PHE HB2 H 3.091 0.006 1 150 23 23 PHE C C 175.312 0.05 1 151 23 23 PHE CA C 58.038 0.04 1 152 23 23 PHE N N 123.741 0.106 1 153 24 24 GLY H H 8.430 0.005 1 154 24 24 GLY HA2 H 4.466 0.012 2 155 24 24 GLY HA3 H 3.453 0.006 2 156 24 24 GLY C C 169.704 0.05 1 157 24 24 GLY CA C 45.561 0.036 1 158 24 24 GLY N N 111.100 0.065 1 159 25 25 ALA H H 8.492 0.006 1 160 25 25 ALA HA H 5.179 0.009 1 161 25 25 ALA HB H 1.124 0.007 1 162 25 25 ALA C C 174.375 0.05 1 163 25 25 ALA CA C 50.060 0.031 1 164 25 25 ALA CB C 23.248 0.067 1 165 25 25 ALA N N 119.110 0.061 1 166 26 26 ILE H H 8.487 0.005 1 167 26 26 ILE HA H 4.710 0.003 1 168 26 26 ILE HB H 1.452 0.006 1 169 26 26 ILE HG12 H 1.286 0.004 2 170 26 26 ILE HG13 H 0.827 0.004 2 171 26 26 ILE HG2 H 0.831 0.004 1 172 26 26 ILE HD1 H 0.690 0.003 1 173 26 26 ILE C C 174.300 0.05 1 174 26 26 ILE CA C 58.741 0.047 1 175 26 26 ILE CB C 41.822 0.055 1 176 26 26 ILE CG1 C 28.328 0.036 1 177 26 26 ILE CG2 C 16.270 0.024 1 178 26 26 ILE CD1 C 14.305 0.036 1 179 26 26 ILE N N 117.222 0.05 1 180 27 27 LEU H H 8.723 0.006 1 181 27 27 LEU HA H 4.905 0.006 1 182 27 27 LEU HB2 H 1.541 0.007 2 183 27 27 LEU HB3 H 1.423 0.01 2 184 27 27 LEU HG H 1.505 0.007 1 185 27 27 LEU HD1 H 0.794 0.007 2 186 27 27 LEU HD2 H 0.678 0.004 2 187 27 27 LEU C C 176.596 0.05 1 188 27 27 LEU CA C 53.453 0.074 1 189 27 27 LEU CB C 42.607 0.02 1 190 27 27 LEU CG C 26.758 0.049 1 191 27 27 LEU CD1 C 24.994 0.015 2 192 27 27 LEU CD2 C 24.004 0.045 2 193 27 27 LEU N N 128.200 0.064 1 194 28 28 SER H H 8.798 0.007 1 195 28 28 SER HA H 4.582 0.007 1 196 28 28 SER HB2 H 3.833 0.05 2 197 28 28 SER HB3 H 3.775 0.05 2 198 28 28 SER C C 173.941 0.05 1 199 28 28 SER CA C 57.796 0.073 1 200 28 28 SER CB C 64.727 0.05 1 201 28 28 SER N N 119.325 0.047 1 202 29 29 SER H H 8.611 0.004 1 203 29 29 SER HA H 4.711 0.01 1 204 29 29 SER HB2 H 3.869 0.003 2 205 29 29 SER HB3 H 3.806 0.001 2 206 29 29 SER C C 174.618 0.05 1 207 29 29 SER CA C 58.078 0.005 1 208 29 29 SER CB C 64.109 0.05 1 209 29 29 SER N N 117.790 0.066 1 210 30 30 THR H H 8.294 0.003 1 211 30 30 THR HA H 4.362 0.005 1 212 30 30 THR HB H 4.178 0.003 1 213 30 30 THR HG2 H 1.131 0.001 1 214 30 30 THR C C 173.983 0.05 1 215 30 30 THR CA C 61.617 0.019 1 216 30 30 THR CB C 69.751 0.011 1 217 30 30 THR N N 115.709 0.054 1 218 31 31 ASN H H 8.484 0.003 1 219 31 31 ASN HA H 4.763 0.011 1 220 31 31 ASN HB2 H 2.795 0.002 2 221 31 31 ASN HB3 H 2.697 0.002 2 222 31 31 ASN C C 175.148 0.05 1 223 31 31 ASN CA C 53.140 0.025 1 224 31 31 ASN CB C 38.815 0.05 1 225 31 31 ASN N N 121.204 0.034 1 226 32 32 VAL H H 8.112 0.003 1 227 32 32 VAL HA H 4.091 0.006 1 228 32 32 VAL HB H 2.057 0.001 1 229 32 32 VAL HG1 H 0.869 0.001 1 230 32 32 VAL C C 176.537 0.05 1 231 32 32 VAL CA C 62.460 0.02 1 232 32 32 VAL CB C 32.530 0.05 1 233 32 32 VAL N N 120.215 0.063 1 234 33 33 GLY H H 8.434 0.004 1 235 33 33 GLY HA2 H 3.946 0.002 1 236 33 33 GLY C C 174.092 0.05 1 237 33 33 GLY CA C 45.173 0.039 1 238 33 33 GLY N N 112.079 0.055 1 239 34 34 SER H H 8.149 0.003 1 240 34 34 SER HA H 4.432 0.007 1 241 34 34 SER HB2 H 3.833 0.005 1 242 34 34 SER C C 174.285 0.05 1 243 34 34 SER CA C 58.176 0.016 1 244 34 34 SER CB C 63.869 0.001 1 245 34 34 SER N N 115.316 0.025 1 246 35 35 ASN H H 8.483 0.003 1 247 35 35 ASN HA H 4.753 0.013 1 248 35 35 ASN HB2 H 2.719 0.001 1 249 35 35 ASN C C 174.989 0.05 1 250 35 35 ASN CA C 53.230 0.018 1 251 35 35 ASN CB C 38.857 0.05 1 252 35 35 ASN N N 120.581 0.056 1 253 36 36 THR H H 7.988 0.002 1 254 36 36 THR HA H 4.264 0.002 1 255 36 36 THR HB H 4.142 0.002 1 256 36 36 THR HG2 H 1.081 0.006 1 257 36 36 THR C C 173.184 0.05 1 258 36 36 THR CA C 61.615 0.018 1 259 36 36 THR CB C 69.790 0.05 1 260 36 36 THR N N 113.794 0.059 1 261 37 37 TYR H H 7.718 0.003 1 262 37 37 TYR HA H 4.374 0.003 1 263 37 37 TYR HB2 H 3.044 0.008 2 264 37 37 TYR HB3 H 2.855 0.006 2 265 37 37 TYR CA C 59.107 0.011 1 266 37 37 TYR CB C 39.319 0.05 1 267 37 37 TYR N N 126.893 0.04 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5fsf/ebi/bmrb_iapp_hi18_151217_1_2.str.csh' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '1H-15N HSQC' HNCA HNHA HNCACB '1H-15N NOESY' HNCO 'HCCH COSY' '1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HI18, 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 11 11 SER H H 8.250 0.004 1 2 11 11 SER HA H 4.431 0.01 1 3 11 11 SER HB2 H 3.864 0.05 2 4 11 11 SER HB3 H 3.805 0.05 2 5 11 11 SER CA C 58.465 0.013 1 6 11 11 SER CB C 63.708 0.05 1 7 11 11 SER N N 116.117 0.04 1 8 12 12 ALA H H 8.270 0.003 1 9 12 12 ALA HA H 4.335 0.005 1 10 12 12 ALA HB H 1.383 0.05 1 11 12 12 ALA CA C 52.800 0.002 1 12 12 12 ALA CB C 19.159 0.05 1 13 12 12 ALA N N 125.846 0.015 1 14 13 13 GLY H H 8.337 0.003 1 15 13 13 GLY HA2 H 3.964 0.002 2 16 13 13 GLY HA3 H 3.965 0.05 2 17 13 13 GLY CA C 45.402 0.004 1 18 13 13 GLY N N 107.851 0.005 1 19 14 14 GLY H H 8.104 0.003 1 20 14 14 GLY HA2 H 3.966 0.003 2 21 14 14 GLY HA3 H 3.971 0.05 2 22 14 14 GLY CA C 45.051 0.07 1 23 14 14 GLY N N 108.396 0.051 1 24 15 15 GLU H H 8.209 0.007 1 25 15 15 GLU HA H 4.332 0.007 1 26 15 15 GLU HB2 H 1.867 0.003 2 27 15 15 GLU HB3 H 1.791 0.003 2 28 15 15 GLU HG2 H 2.155 0.005 2 29 15 15 GLU HG3 H 2.085 0.005 2 30 15 15 GLU CA C 56.014 0.025 1 31 15 15 GLU CB C 31.460 0.001 1 32 15 15 GLU CG C 36.080 0.05 1 33 15 15 GLU N N 119.608 0.027 1 34 16 16 ILE H H 8.099 0.006 1 35 16 16 ILE HA H 4.357 0.008 1 36 16 16 ILE HB H 1.482 0.018 1 37 16 16 ILE HG12 H 0.825 0.006 1 38 16 16 ILE HG2 H 0.283 0.004 1 39 16 16 ILE HD1 H 0.812 0.004 1 40 16 16 ILE CA C 60.953 0.09 1 41 16 16 ILE CB C 40.249 0.027 1 42 16 16 ILE CG1 C 28.627 0.05 1 43 16 16 ILE CG2 C 18.823 0.014 1 44 16 16 ILE CD1 C 13.711 0.023 1 45 16 16 ILE N N 121.428 0.044 1 46 17 17 VAL H H 8.675 0.006 1 47 17 17 VAL HA H 4.205 0.01 1 48 17 17 VAL HB H 1.919 0.005 1 49 17 17 VAL HG1 H 0.844 0.004 2 50 17 17 VAL HG2 H 0.750 0.006 2 51 17 17 VAL CA C 61.340 0.031 1 52 17 17 VAL CB C 33.521 0.047 1 53 17 17 VAL CG1 C 21.472 0.026 2 54 17 17 VAL CG2 C 21.045 0.047 2 55 17 17 VAL N N 128.312 0.12 1 56 18 18 TYR H H 8.477 0.007 1 57 18 18 TYR HB2 H 2.781 0.003 2 58 18 18 TYR HB3 H 3.030 0.003 2 59 18 18 TYR HD1 H 7.031 0.008 1 60 18 18 TYR HD2 H 7.031 0.008 1 61 18 18 TYR HE1 H 6.581 0.001 1 62 18 18 TYR HE2 H 6.581 0.001 1 63 18 18 TYR CA C 58.015 0.001 1 64 18 18 TYR CB C 39.520 0.048 1 65 18 18 TYR N N 127.035 0.129 1 66 19 19 LEU H H 8.130 0.011 1 67 19 19 LEU HA H 4.821 0.002 1 68 19 19 LEU HB2 H 1.441 0.001 2 69 19 19 LEU HB3 H 1.474 0.013 2 70 19 19 LEU HG H 1.368 0.028 1 71 19 19 LEU HD1 H 0.523 0.003 2 72 19 19 LEU HD2 H 0.527 0.001 2 73 19 19 LEU CA C 52.085 0.02 1 74 19 19 LEU CB C 42.931 0.051 1 75 19 19 LEU CG C 25.700 0.063 1 76 19 19 LEU CD1 C 23.060 0.037 2 77 19 19 LEU CD2 C 25.885 0.05 2 78 19 19 LEU N N 120.796 0.055 1 79 20 20 PRO CA C 64.517 0.05 1 80 21 21 ASN H H 8.773 0.004 1 81 21 21 ASN CA C 52.667 0.027 1 82 21 21 ASN CB C 38.811 0.005 1 83 21 21 ASN N N 113.308 0.053 1 84 22 22 LEU H H 6.923 0.007 1 85 22 22 LEU HA H 4.366 0.01 1 86 22 22 LEU HB2 H 1.593 0.012 2 87 22 22 LEU HB3 H 1.581 0.05 2 88 22 22 LEU HG H 1.655 0.015 1 89 22 22 LEU HD1 H 0.785 0.006 2 90 22 22 LEU HD2 H 0.678 0.003 2 91 22 22 LEU CA C 54.668 0.048 1 92 22 22 LEU CB C 42.334 0.027 1 93 22 22 LEU CG C 28.134 0.07 1 94 22 22 LEU CD1 C 25.534 0.05 2 95 22 22 LEU CD2 C 22.882 0.019 2 96 22 22 LEU N N 120.348 0.025 1 97 23 23 ASN H H 8.853 0.005 1 98 23 23 ASN CA C 51.356 0.002 1 99 23 23 ASN CB C 36.870 0.05 1 100 23 23 ASN N N 121.815 0.079 1 101 24 24 PRO HA H 3.693 0.007 1 102 24 24 PRO HB2 H 1.111 0.019 2 103 24 24 PRO HB3 H 1.125 0.005 2 104 24 24 PRO HG2 H 1.281 0.002 2 105 24 24 PRO HG3 H 1.535 0.007 2 106 24 24 PRO HD2 H 3.482 0.05 2 107 24 24 PRO HD3 H 3.268 0.014 2 108 24 24 PRO CA C 66.145 0.071 1 109 24 24 PRO CB C 31.550 0.035 1 110 24 24 PRO CG C 27.760 0.005 1 111 24 24 PRO CD C 49.512 0.023 1 112 25 25 ASP H H 7.869 0.006 1 113 25 25 ASP CA C 57.582 0.05 1 114 25 25 ASP CB C 39.975 0.05 1 115 25 25 ASP N N 116.580 0.048 1 116 27 27 LEU H H 8.582 0.005 1 117 27 27 LEU HA H 4.030 0.05 1 118 27 27 LEU HB2 H 1.665 0.007 2 119 27 27 LEU HB3 H 1.192 0.011 2 120 27 27 LEU HG H 1.525 0.007 1 121 27 27 LEU HD1 H 0.803 0.011 2 122 27 27 LEU HD2 H 0.847 0.007 2 123 27 27 LEU CA C 58.182 0.05 1 124 27 27 LEU CB C 42.271 0.031 1 125 27 27 LEU CG C 27.139 0.033 1 126 27 27 LEU CD1 C 25.464 0.037 2 127 27 27 LEU CD2 C 25.056 0.013 2 128 27 27 LEU N N 121.185 0.047 1 129 29 29 ALA H H 8.037 0.004 1 130 29 29 ALA HA H 4.224 0.003 1 131 29 29 ALA HB H 1.476 0.001 1 132 29 29 ALA CA C 55.516 0.005 1 133 29 29 ALA CB C 17.714 0.003 1 134 29 29 ALA N N 122.259 0.045 1 135 30 30 PHE H H 7.786 0.006 1 136 30 30 PHE HA H 4.482 0.002 1 137 30 30 PHE HB2 H 3.218 0.005 1 138 30 30 PHE HB3 H 3.218 0.005 1 139 30 30 PHE HD1 H 7.157 0.005 1 140 30 30 PHE HD2 H 7.157 0.005 1 141 30 30 PHE CA C 61.082 0.045 1 142 30 30 PHE CB C 38.591 0.004 1 143 30 30 PHE N N 120.027 0.05 1 144 31 31 ILE H H 8.295 0.01 1 145 31 31 ILE HA H 3.307 0.012 1 146 31 31 ILE HB H 1.754 0.008 1 147 31 31 ILE HG12 H 1.304 0.004 2 148 31 31 ILE HG13 H 0.460 0.004 2 149 31 31 ILE HG2 H 0.529 0.005 1 150 31 31 ILE HD1 H 0.259 0.005 1 151 31 31 ILE CA C 64.473 0.042 1 152 31 31 ILE CB C 37.873 0.149 1 153 31 31 ILE CG1 C 28.644 0.055 1 154 31 31 ILE CG2 C 17.921 0.038 1 155 31 31 ILE CD1 C 14.042 0.112 1 156 31 31 ILE N N 119.674 0.035 1 157 32 32 HIS H H 8.197 0.005 1 158 32 32 HIS CA C 60.818 0.022 1 159 32 32 HIS CB C 28.653 0.05 1 160 32 32 HIS N N 117.162 0.033 1 161 33 33 SER H H 8.473 0.003 1 162 33 33 SER CA C 62.975 0.071 1 163 33 33 SER N N 116.852 0.039 1 164 34 34 ILE H H 8.029 0.008 1 165 34 34 ILE HA H 3.639 0.009 1 166 34 34 ILE HB H 1.725 0.004 1 167 34 34 ILE HG12 H 1.000 0.004 2 168 34 34 ILE HG13 H 1.201 0.008 2 169 34 34 ILE HG2 H 0.723 0.004 1 170 34 34 ILE HD1 H 0.667 0.007 1 171 34 34 ILE CA C 63.720 0.034 1 172 34 34 ILE CB C 37.346 0.067 1 173 34 34 ILE CG1 C 28.156 0.024 1 174 34 34 ILE CG2 C 17.798 0.035 1 175 34 34 ILE CD1 C 13.029 0.036 1 176 34 34 ILE N N 119.889 0.049 1 177 35 35 HIS H H 7.362 0.009 1 178 35 35 HIS HA H 4.187 0.009 1 179 35 35 HIS HB2 H 3.336 0.005 2 180 35 35 HIS HB3 H 3.272 0.012 2 181 35 35 HIS CA C 59.218 0.051 1 182 35 35 HIS CB C 29.088 0.05 1 183 35 35 HIS N N 118.041 0.056 1 184 36 36 ASP H H 8.411 0.007 1 185 36 36 ASP CA C 56.410 0.009 1 186 36 36 ASP CB C 40.637 0.05 1 187 36 36 ASP N N 118.363 0.048 1 188 37 37 ASP H H 7.519 0.002 1 189 37 37 ASP CA C 51.562 0.019 1 190 37 37 ASP CB C 40.440 0.05 1 191 37 37 ASP N N 115.326 0.036 1 192 38 38 PRO CA C 64.549 0.05 1 193 38 38 PRO CB C 31.718 0.05 1 194 39 39 SER H H 8.412 0.004 1 195 39 39 SER CA C 61.343 0.007 1 196 39 39 SER CB C 62.578 0.05 1 197 39 39 SER N N 115.318 0.026 1 198 40 40 GLN H H 7.785 0.003 1 199 40 40 GLN CA C 54.775 0.013 1 200 40 40 GLN CB C 28.572 0.037 1 201 40 40 GLN N N 120.187 0.015 1 202 41 41 SER H H 7.728 0.005 1 203 41 41 SER CA C 63.306 0.009 1 204 41 41 SER N N 115.618 0.049 1 205 42 42 ALA H H 8.631 0.003 1 206 42 42 ALA HA H 4.159 0.002 1 207 42 42 ALA HB H 1.423 0.05 1 208 42 42 ALA CA C 55.783 0.023 1 209 42 42 ALA CB C 17.754 0.008 1 210 42 42 ALA N N 123.021 0.068 1 211 43 43 ASN H H 7.962 0.003 1 212 43 43 ASN CA C 55.862 0.015 1 213 43 43 ASN CB C 38.151 0.028 1 214 43 43 ASN N N 118.556 0.015 1 215 44 44 LEU H H 8.702 0.007 1 216 44 44 LEU HB2 H 1.950 0.008 2 217 44 44 LEU HB3 H 1.427 0.02 2 218 44 44 LEU HG H 1.861 0.009 1 219 44 44 LEU HD1 H 0.995 0.008 2 220 44 44 LEU HD2 H 0.708 0.012 2 221 44 44 LEU CA C 57.952 0.013 1 222 44 44 LEU CB C 42.226 0.063 1 223 44 44 LEU CG C 27.278 0.003 1 224 44 44 LEU CD1 C 22.825 0.039 2 225 44 44 LEU CD2 C 26.201 0.054 2 226 44 44 LEU N N 121.620 0.061 1 227 45 45 LEU H H 8.940 0.007 1 228 45 45 LEU HA H 4.120 0.017 1 229 45 45 LEU HB2 H 1.836 0.014 2 230 45 45 LEU HB3 H 1.867 0.002 2 231 45 45 LEU HG H 1.657 0.003 1 232 45 45 LEU HD1 H 0.885 0.005 2 233 45 45 LEU HD2 H 0.841 0.001 2 234 45 45 LEU CA C 58.080 0.035 1 235 45 45 LEU CB C 41.512 0.033 1 236 45 45 LEU CG C 27.610 0.038 1 237 45 45 LEU CD1 C 25.422 0.01 2 238 45 45 LEU CD2 C 23.831 0.021 2 239 45 45 LEU N N 122.129 0.085 1 240 46 46 ALA H H 7.794 0.003 1 241 46 46 ALA CA C 55.414 0.003 1 242 46 46 ALA CB C 17.722 0.05 1 243 46 46 ALA N N 121.456 0.052 1 244 47 47 GLU H H 8.006 0.004 1 245 47 47 GLU CA C 58.948 0.035 1 246 47 47 GLU CB C 29.379 0.055 1 247 47 47 GLU N N 118.379 0.073 1 248 48 48 ALA H H 8.204 0.004 1 249 48 48 ALA HA H 4.012 0.009 1 250 48 48 ALA HB H 0.857 0.005 1 251 48 48 ALA CA C 55.096 0.025 1 252 48 48 ALA CB C 16.857 0.033 1 253 48 48 ALA N N 125.027 0.07 1 254 49 49 LYS H H 8.468 0.004 1 255 49 49 LYS HA H 3.674 0.006 1 256 49 49 LYS HB2 H 1.967 0.006 2 257 49 49 LYS HB3 H 1.743 0.005 2 258 49 49 LYS HG2 H 1.434 0.012 2 259 49 49 LYS HG3 H 1.483 0.04 2 260 49 49 LYS HD2 H 1.607 0.005 2 261 49 49 LYS HD3 H 1.745 0.005 2 262 49 49 LYS HE2 H 3.045 0.002 1 263 49 49 LYS HE3 H 3.045 0.002 1 264 49 49 LYS CA C 59.412 0.038 1 265 49 49 LYS CB C 32.487 0.036 1 266 49 49 LYS CG C 25.412 0.052 1 267 49 49 LYS CD C 29.331 0.109 1 268 49 49 LYS CE C 42.183 0.002 1 269 49 49 LYS N N 118.700 0.043 1 270 50 50 LYS H H 7.639 0.006 1 271 50 50 LYS CA C 59.676 0.015 1 272 50 50 LYS CB C 32.477 0.008 1 273 50 50 LYS N N 119.811 0.051 1 274 51 51 LEU H H 7.976 0.006 1 275 51 51 LEU HA H 4.117 0.05 1 276 51 51 LEU HB2 H 1.562 0.01 2 277 51 51 LEU HB3 H 1.769 0.001 2 278 51 51 LEU HG H 1.348 0.008 1 279 51 51 LEU HD1 H 0.819 0.05 2 280 51 51 LEU HD2 H 0.846 0.05 2 281 51 51 LEU CA C 57.561 0.019 1 282 51 51 LEU CB C 42.039 0.053 1 283 51 51 LEU CG C 26.678 0.026 1 284 51 51 LEU CD1 C 24.919 0.05 2 285 51 51 LEU CD2 C 23.238 0.024 2 286 51 51 LEU N N 122.806 0.091 1 287 52 52 ASN H H 8.521 0.006 1 288 52 52 ASN CA C 58.002 0.012 1 289 52 52 ASN CB C 40.931 0.05 1 290 52 52 ASN N N 117.228 0.034 1 291 53 53 ASP H H 8.496 0.002 1 292 53 53 ASP CA C 56.783 0.023 1 293 53 53 ASP CB C 39.454 0.019 1 294 53 53 ASP N N 120.126 0.069 1 295 54 54 ALA H H 8.038 0.002 1 296 54 54 ALA CA C 54.121 0.013 1 297 54 54 ALA CB C 18.371 0.008 1 298 54 54 ALA N N 123.628 0.077 1 299 55 55 GLN H H 7.456 0.002 1 300 55 55 GLN HA H 4.964 0.05 1 301 55 55 GLN CA C 54.983 0.007 1 302 55 55 GLN CB C 28.317 0.05 1 303 55 55 GLN N N 115.243 0.028 1 304 56 56 ALA H H 7.129 0.001 1 305 56 56 ALA HA H 4.317 0.05 1 306 56 56 ALA CA C 50.938 0.018 1 307 56 56 ALA CB C 17.876 0.05 1 308 56 56 ALA N N 124.136 0.024 1 309 57 57 PRO CA C 62.885 0.008 1 310 57 57 PRO CB C 31.899 0.05 1 311 58 58 LYS H H 8.190 0.003 1 312 58 58 LYS HA H 4.250 0.008 1 313 58 58 LYS CA C 55.707 0.007 1 314 58 58 LYS CB C 33.031 0.003 1 315 58 58 LYS N N 122.039 0.047 1 316 59 59 TRP H H 7.581 0.002 1 317 59 59 TRP HA H 4.516 0.05 1 318 59 59 TRP HE1 H 10.036 0.05 1 319 59 59 TRP CA C 58.240 0.05 1 320 59 59 TRP CB C 30.120 0.05 1 321 59 59 TRP N N 126.511 0.011 1 322 59 59 TRP NE1 N 128.671 0.05 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5fsf/ebi/bmrb_iapp_hi18_151217_1_2.str.csh' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '1H-15N HSQC' HNCA HNHA HNCACB '1H-15N NOESY' HNCO 'HCCH COSY' '1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HI18, 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 11 11 SER H H 8.225 0.002 1 2 11 11 SER HA H 4.405 0.003 1 3 11 11 SER HB2 H 3.864 0.05 2 4 11 11 SER HB3 H 3.809 0.05 2 5 11 11 SER CA C 58.467 0.014 1 6 11 11 SER CB C 63.756 0.05 1 7 11 11 SER N N 115.987 0.02 1 8 12 12 ALA H H 8.230 0.005 1 9 12 12 ALA HA H 4.330 0.003 1 10 12 12 ALA HB H 1.382 0.002 1 11 12 12 ALA CA C 52.775 0.018 1 12 12 12 ALA CB C 19.243 0.05 1 13 12 12 ALA N N 125.678 0.022 1 14 13 13 GLY H H 8.287 0.003 1 15 13 13 GLY HA2 H 3.943 0.005 2 16 13 13 GLY HA3 H 3.947 0.05 2 17 13 13 GLY CA C 45.480 0.188 1 18 13 13 GLY N N 107.564 0.058 1 19 14 14 GLY H H 8.190 0.003 1 20 14 14 GLY HA2 H 3.879 0.004 2 21 14 14 GLY HA3 H 3.887 0.05 2 22 14 14 GLY CA C 45.052 0.05 1 23 14 14 GLY N N 108.692 0.037 1 24 15 15 GLU H H 8.190 0.005 1 25 15 15 GLU HA H 4.358 0.003 1 26 15 15 GLU HB2 H 1.970 0.005 2 27 15 15 GLU HB3 H 1.860 0.002 2 28 15 15 GLU HG2 H 2.184 0.003 2 29 15 15 GLU HG3 H 2.101 0.005 2 30 15 15 GLU CA C 55.723 0.049 1 31 15 15 GLU CB C 31.173 0.012 1 32 15 15 GLU CG C 36.080 0.05 1 33 15 15 GLU N N 120.217 0.064 1 34 16 16 ILE H H 8.215 0.006 1 35 16 16 ILE HA H 3.917 0.012 1 36 16 16 ILE HB H 1.300 0.006 1 37 16 16 ILE HG12 H 0.545 0.02 1 38 16 16 ILE HG2 H -0.082 0.008 1 39 16 16 ILE HD1 H 0.767 0.004 1 40 16 16 ILE CA C 62.048 0.023 1 41 16 16 ILE CB C 39.189 0.05 1 42 16 16 ILE CG1 C 28.843 0.033 1 43 16 16 ILE CG2 C 16.731 0.023 1 44 16 16 ILE CD1 C 13.819 0.029 1 45 16 16 ILE N N 123.922 0.087 1 46 17 17 VAL H H 8.805 0.008 1 47 17 17 VAL HA H 4.073 0.014 1 48 17 17 VAL HB H 1.965 0.006 1 49 17 17 VAL HG1 H 0.748 0.004 2 50 17 17 VAL HG2 H 0.859 0.012 2 51 17 17 VAL CA C 61.130 0.015 1 52 17 17 VAL CB C 33.048 0.065 1 53 17 17 VAL CG1 C 21.004 0.035 2 54 17 17 VAL CG2 C 20.719 0.15 2 55 17 17 VAL N N 129.973 0.157 1 56 18 18 TYR H H 8.372 0.007 1 57 18 18 TYR HA H 4.830 0.003 1 58 18 18 TYR HB2 H 3.001 0.003 2 59 18 18 TYR HB3 H 2.647 0.002 2 60 18 18 TYR HD1 H 6.828 0.008 1 61 18 18 TYR HD2 H 6.828 0.008 1 62 18 18 TYR HE1 H 6.412 0.006 1 63 18 18 TYR HE2 H 6.412 0.006 1 64 18 18 TYR CA C 59.093 0.029 1 65 18 18 TYR CB C 39.695 0.046 1 66 18 18 TYR N N 125.361 0.099 1 67 19 19 LEU H H 8.353 0.006 1 68 19 19 LEU HA H 4.846 0.007 1 69 19 19 LEU HB2 H 1.527 0.001 1 70 19 19 LEU HB3 H 1.527 0.001 1 71 19 19 LEU HG H 1.384 0.006 1 72 19 19 LEU HD1 H 0.525 0.005 2 73 19 19 LEU HD2 H 0.538 0.012 2 74 19 19 LEU CA C 52.007 0.024 1 75 19 19 LEU CB C 42.961 0.018 1 76 19 19 LEU CG C 25.656 0.054 1 77 19 19 LEU CD1 C 22.998 0.05 2 78 19 19 LEU CD2 C 25.619 0.001 2 79 19 19 LEU N N 119.671 0.039 1 80 20 20 PRO CA C 64.752 0.05 1 81 21 21 ASN H H 8.891 0.003 1 82 21 21 ASN CA C 52.619 0.019 1 83 21 21 ASN CB C 38.685 0.081 1 84 21 21 ASN N N 113.558 0.051 1 85 22 22 LEU H H 6.989 0.009 1 86 22 22 LEU HA H 4.379 0.017 1 87 22 22 LEU HB2 H 1.658 0.001 2 88 22 22 LEU HB3 H 1.658 0.001 2 89 22 22 LEU HG H 1.667 0.011 1 90 22 22 LEU HD1 H 0.789 0.006 2 91 22 22 LEU HD2 H 0.677 0.001 2 92 22 22 LEU CA C 54.557 0.08 1 93 22 22 LEU CB C 42.025 0.021 1 94 22 22 LEU CG C 28.139 0.047 1 95 22 22 LEU CD1 C 25.410 0.05 2 96 22 22 LEU CD2 C 22.848 0.028 2 97 22 22 LEU N N 120.545 0.076 1 98 23 23 ASN H H 8.826 0.008 1 99 23 23 ASN CA C 51.382 0.02 1 100 23 23 ASN CB C 36.785 0.05 1 101 23 23 ASN N N 121.659 0.077 1 102 24 24 PRO HA H 3.695 0.005 1 103 24 24 PRO HB2 H 1.134 0.015 2 104 24 24 PRO HB3 H 1.107 0.017 2 105 24 24 PRO HG2 H 1.281 0.002 2 106 24 24 PRO HG3 H 1.535 0.007 2 107 24 24 PRO HD2 H 3.482 0.05 2 108 24 24 PRO HD3 H 3.268 0.014 2 109 24 24 PRO CA C 66.160 0.027 1 110 24 24 PRO CB C 31.512 0.071 1 111 24 24 PRO CG C 27.760 0.005 1 112 24 24 PRO CD C 49.512 0.023 1 113 25 25 ASP H H 7.860 0.003 1 114 25 25 ASP N N 116.663 0.013 1 115 27 27 LEU H H 8.501 0.004 1 116 27 27 LEU HA H 4.029 0.05 1 117 27 27 LEU HB2 H 1.662 0.009 2 118 27 27 LEU HB3 H 1.195 0.011 2 119 27 27 LEU HG H 1.523 0.005 1 120 27 27 LEU HD1 H 0.808 0.005 2 121 27 27 LEU HD2 H 0.846 0.007 2 122 27 27 LEU CA C 58.206 0.05 1 123 27 27 LEU CB C 42.288 0.017 1 124 27 27 LEU CG C 27.154 0.034 1 125 27 27 LEU CD1 C 25.493 0.039 2 126 27 27 LEU CD2 C 25.057 0.013 2 127 27 27 LEU N N 121.194 0.037 1 128 29 29 ALA H H 8.033 0.005 1 129 29 29 ALA HA H 4.224 0.003 1 130 29 29 ALA HB H 1.476 0.001 1 131 29 29 ALA CA C 55.500 0.017 1 132 29 29 ALA CB C 17.764 0.071 1 133 29 29 ALA N N 122.061 0.033 1 134 30 30 PHE H H 7.816 0.006 1 135 30 30 PHE HA H 4.524 0.002 1 136 30 30 PHE HB2 H 3.222 0.001 1 137 30 30 PHE HB3 H 3.222 0.001 1 138 30 30 PHE HD1 H 7.194 0.05 1 139 30 30 PHE HD2 H 7.194 0.05 1 140 30 30 PHE CA C 60.936 0.033 1 141 30 30 PHE CB C 38.532 0.039 1 142 30 30 PHE N N 120.013 0.075 1 143 31 31 ILE H H 8.369 0.004 1 144 31 31 ILE HA H 3.245 0.006 1 145 31 31 ILE HB H 1.747 0.008 1 146 31 31 ILE HG12 H 1.364 0.01 2 147 31 31 ILE HG13 H 0.255 0.022 2 148 31 31 ILE HG2 H 0.533 0.006 1 149 31 31 ILE HD1 H 0.262 0.006 1 150 31 31 ILE CA C 65.109 0.054 1 151 31 31 ILE CB C 38.004 0.098 1 152 31 31 ILE CG1 C 28.968 0.06 1 153 31 31 ILE CG2 C 17.909 0.023 1 154 31 31 ILE CD1 C 14.320 0.12 1 155 31 31 ILE N N 120.226 0.06 1 156 32 32 HIS H H 8.277 0.006 1 157 32 32 HIS CA C 60.926 0.018 1 158 32 32 HIS CB C 28.791 0.082 1 159 32 32 HIS N N 117.219 0.041 1 160 33 33 SER H H 8.502 0.004 1 161 33 33 SER CA C 62.823 0.027 1 162 33 33 SER N N 116.942 0.06 1 163 34 34 ILE H H 7.996 0.007 1 164 34 34 ILE HA H 3.632 0.008 1 165 34 34 ILE HB H 1.859 0.008 1 166 34 34 ILE HG12 H 1.055 0.008 2 167 34 34 ILE HG13 H 1.286 0.007 2 168 34 34 ILE HG2 H 0.784 0.004 1 169 34 34 ILE HD1 H 0.656 0.005 1 170 34 34 ILE CA C 63.578 0.063 1 171 34 34 ILE CB C 37.218 0.096 1 172 34 34 ILE CG1 C 28.625 0.028 1 173 34 34 ILE CG2 C 17.697 0.021 1 174 34 34 ILE CD1 C 12.966 0.034 1 175 34 34 ILE N N 120.745 0.073 1 176 35 35 HIS H H 7.454 0.007 1 177 35 35 HIS HA H 4.170 0.004 1 178 35 35 HIS HB2 H 3.250 0.009 2 179 35 35 HIS HB3 H 3.338 0.006 2 180 35 35 HIS CA C 59.550 0.035 1 181 35 35 HIS CB C 29.325 0.014 1 182 35 35 HIS N N 117.919 0.055 1 183 36 36 ASP H H 8.376 0.005 1 184 36 36 ASP CA C 56.414 0.012 1 185 36 36 ASP CB C 40.729 0.05 1 186 36 36 ASP N N 117.968 0.053 1 187 37 37 ASP H H 7.458 0.004 1 188 37 37 ASP CA C 51.598 0.013 1 189 37 37 ASP CB C 40.401 0.05 1 190 37 37 ASP N N 115.399 0.034 1 191 38 38 PRO CA C 64.522 0.05 1 192 39 39 SER H H 8.534 0.003 1 193 39 39 SER CA C 61.602 0.064 1 194 39 39 SER CB C 62.460 0.048 1 195 39 39 SER N N 115.483 0.031 1 196 40 40 GLN H H 7.854 0.003 1 197 40 40 GLN CA C 54.806 0.021 1 198 40 40 GLN CB C 28.309 0.009 1 199 40 40 GLN N N 120.498 0.065 1 200 41 41 SER H H 7.835 0.004 1 201 41 41 SER CA C 64.317 0.047 1 202 41 41 SER N N 115.901 0.056 1 203 42 42 ALA H H 8.819 0.006 1 204 42 42 ALA HA H 4.030 0.011 1 205 42 42 ALA HB H 1.394 0.008 1 206 42 42 ALA CA C 55.897 0.019 1 207 42 42 ALA CB C 17.900 0.035 1 208 42 42 ALA N N 122.402 0.083 1 209 43 43 ASN H H 8.033 0.004 1 210 43 43 ASN CA C 55.957 0.032 1 211 43 43 ASN CB C 38.044 0.057 1 212 43 43 ASN N N 118.830 0.04 1 213 44 44 LEU H H 8.885 0.006 1 214 44 44 LEU HB2 H 1.420 0.018 2 215 44 44 LEU HB3 H 1.950 0.008 2 216 44 44 LEU HG H 1.864 0.007 1 217 44 44 LEU HD1 H 1.001 0.008 2 218 44 44 LEU HD2 H 0.733 0.008 2 219 44 44 LEU CA C 57.937 0.022 1 220 44 44 LEU CB C 42.259 0.064 1 221 44 44 LEU CG C 27.346 0.05 1 222 44 44 LEU CD1 C 22.798 0.039 2 223 44 44 LEU CD2 C 26.254 0.014 2 224 44 44 LEU N N 121.174 0.052 1 225 45 45 LEU H H 8.727 0.005 1 226 45 45 LEU HA H 4.167 0.006 1 227 45 45 LEU HB2 H 1.966 0.007 2 228 45 45 LEU HB3 H 1.539 0.003 2 229 45 45 LEU HG H 1.675 0.005 1 230 45 45 LEU HD1 H 0.809 0.006 2 231 45 45 LEU HD2 H 0.830 0.002 2 232 45 45 LEU CA C 57.815 0.049 1 233 45 45 LEU CB C 41.852 0.053 1 234 45 45 LEU CG C 27.178 0.042 1 235 45 45 LEU CD1 C 25.797 0.02 2 236 45 45 LEU CD2 C 23.870 0.026 2 237 45 45 LEU N N 121.566 0.083 1 238 46 46 ALA H H 7.852 0.004 1 239 46 46 ALA CA C 55.377 0.006 1 240 46 46 ALA CB C 17.652 0.05 1 241 46 46 ALA N N 121.725 0.08 1 242 47 47 GLU H H 8.097 0.003 1 243 47 47 GLU CA C 59.037 0.001 1 244 47 47 GLU CB C 29.481 0.007 1 245 47 47 GLU N N 118.848 0.043 1 246 48 48 ALA H H 8.155 0.004 1 247 48 48 ALA HA H 3.993 0.013 1 248 48 48 ALA HB H 0.786 0.005 1 249 48 48 ALA CA C 54.992 0.025 1 250 48 48 ALA CB C 16.801 0.02 1 251 48 48 ALA N N 125.024 0.015 1 252 49 49 LYS H H 8.458 0.006 1 253 49 49 LYS HA H 3.671 0.005 1 254 49 49 LYS HB2 H 2.008 0.007 2 255 49 49 LYS HB3 H 1.676 0.005 2 256 49 49 LYS HG2 H 1.455 0.009 2 257 49 49 LYS HG3 H 1.455 0.009 2 258 49 49 LYS HD2 H 1.607 0.005 2 259 49 49 LYS HD3 H 1.742 0.004 2 260 49 49 LYS HE2 H 3.059 0.022 2 261 49 49 LYS HE3 H 3.033 0.016 2 262 49 49 LYS CA C 58.796 0.05 1 263 49 49 LYS CB C 32.153 0.034 1 264 49 49 LYS CG C 25.093 0.024 1 265 49 49 LYS CD C 29.331 0.109 1 266 49 49 LYS CE C 42.183 0.002 1 267 49 49 LYS N N 119.579 0.055 1 268 50 50 LYS H H 7.739 0.005 1 269 50 50 LYS CA C 59.801 0.05 1 270 50 50 LYS CB C 32.380 0.022 1 271 50 50 LYS N N 120.216 0.064 1 272 51 51 LEU H H 7.912 0.007 1 273 51 51 LEU HA H 4.119 0.05 1 274 51 51 LEU HB2 H 1.528 0.005 2 275 51 51 LEU HB3 H 1.867 0.005 2 276 51 51 LEU HG H 1.327 0.006 1 277 51 51 LEU HD1 H 0.846 0.05 2 278 51 51 LEU HD2 H 0.861 0.05 2 279 51 51 LEU CA C 57.630 0.023 1 280 51 51 LEU CB C 41.798 0.039 1 281 51 51 LEU CG C 26.722 0.05 1 282 51 51 LEU CD1 C 25.341 0.05 2 283 51 51 LEU CD2 C 22.967 0.05 2 284 51 51 LEU N N 122.928 0.071 1 285 52 52 ASN H H 8.606 0.007 1 286 52 52 ASN CA C 58.008 0.031 1 287 52 52 ASN CB C 41.190 0.05 1 288 52 52 ASN N N 117.510 0.064 1 289 53 53 ASP H H 8.339 0.005 1 290 53 53 ASP CA C 56.834 0.006 1 291 53 53 ASP CB C 39.808 0.05 1 292 53 53 ASP N N 119.628 0.056 1 293 54 54 ALA H H 8.067 0.004 1 294 54 54 ALA CA C 54.137 0.019 1 295 54 54 ALA CB C 18.418 0.039 1 296 54 54 ALA N N 123.292 0.036 1 297 55 55 GLN H H 7.460 0.002 1 298 55 55 GLN HA H 4.964 0.05 1 299 55 55 GLN CA C 54.955 0.041 1 300 55 55 GLN CB C 28.371 0.054 1 301 55 55 GLN N N 115.268 0.055 1 302 56 56 ALA H H 7.156 0.002 1 303 56 56 ALA CA C 50.913 0.05 1 304 56 56 ALA CB C 17.863 0.05 1 305 56 56 ALA N N 124.302 0.048 1 306 57 57 PRO CA C 62.885 0.008 1 307 57 57 PRO CB C 31.899 0.05 1 308 58 58 LYS H H 8.191 0.003 1 309 58 58 LYS HA H 4.250 0.008 1 310 58 58 LYS CA C 55.707 0.007 1 311 58 58 LYS CB C 33.031 0.003 1 312 58 58 LYS N N 122.070 0.082 1 313 59 59 TRP H H 7.583 0.002 1 314 59 59 TRP HA H 4.516 0.05 1 315 59 59 TRP HE1 H 10.036 0.05 1 316 59 59 TRP CA C 58.242 0.002 1 317 59 59 TRP CB C 30.120 0.05 1 318 59 59 TRP N N 126.633 0.12 1 319 59 59 TRP NE1 N 128.671 0.05 1 stop_ save_