data_50007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for proIAPP in DPC Micelles ; _BMRB_accession_number 50007 _BMRB_flat_file_name bmr50007.str _Entry_type original _Submission_date 2019-08-31 _Accession_date 2019-08-31 _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 DeLisle Charles F. . 2 Malooley Alexander L. . 3 Banerjee Indrani . . 4 Lorieau Justin L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 459 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-23 update BMRB 'update entry citation' 2020-02-21 original author 'original release' stop_ _Original_release_date 2019-09-03 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pro-Islet Amyloid Polypeptide in Micelles Contains a Helical Prohormone Segment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32077246 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 DeLisle Charles F. . 2 Malooley Alexander L. . 3 Banerjee Indrani . . 4 Lorieau Justin L. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 287 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4440 _Page_last 4457 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name proIAPP-K4D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label proIAPP-K4D $entity_1 stop_ _System_molecular_weight 8070 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; TPIESHQVEKRKCNTATCAT QRLANFLVHSSNNFGAILSS TNVGSNTYGKRNAVEVLKRE PLNYLPLKKKKD ; loop_ _Residue_seq_code _Residue_label 1 THR 2 PRO 3 ILE 4 GLU 5 SER 6 HIS 7 GLN 8 VAL 9 GLU 10 LYS 11 ARG 12 LYS 13 CYS 14 ASN 15 THR 16 ALA 17 THR 18 CYS 19 ALA 20 THR 21 GLN 22 ARG 23 LEU 24 ALA 25 ASN 26 PHE 27 LEU 28 VAL 29 HIS 30 SER 31 SER 32 ASN 33 ASN 34 PHE 35 GLY 36 ALA 37 ILE 38 LEU 39 SER 40 SER 41 THR 42 ASN 43 VAL 44 GLY 45 SER 46 ASN 47 THR 48 TYR 49 GLY 50 LYS 51 ARG 52 ASN 53 ALA 54 VAL 55 GLU 56 VAL 57 LEU 58 LYS 59 ARG 60 GLU 61 PRO 62 LEU 63 ASN 64 TYR 65 LEU 66 PRO 67 LEU 68 LYS 69 LYS 70 LYS 71 LYS 72 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details proIAPP-K4D_pH7.0 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 200 mM 'natural abundance' TRIS 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 v/v '[U-100% 2H]' 'sodium azide' 0.03 % 'natural abundance' $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details proIAPP_pH4.5 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 200 mM 'natural abundance' 'sodium acetate' 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 v/v '[U-100% 2H]' 'sodium azide' 0.03 % 'natural abundance' $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name software_1 _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details CARA save_ save_software_2 _Saveframe_category software _Name software_2 _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details NMRPipe save_ save_software_3 _Saveframe_category software _Name software_3 _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details TOPSPIN save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details av500hd 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 pH 7.0 . pH pressure 1 . atm temperature 305 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 internal direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal direct . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details assigned_chem_shift_list_pH7.0 loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name proIAPP-K4D _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 PRO C C 176.723 0.3 1 2 2 2 PRO CA C 63.244 0.3 1 3 2 2 PRO CB C 32.070 0.3 1 4 3 3 ILE H H 8.194 0.020 1 5 3 3 ILE HA H 4.132 0.020 1 6 3 3 ILE HB H 1.751 0.020 1 7 3 3 ILE C C 176.382 0.3 1 8 3 3 ILE CA C 61.342 0.3 1 9 3 3 ILE CB C 38.646 0.3 1 10 3 3 ILE CG1 C 27.359 0.3 1 11 3 3 ILE CG2 C 17.483 0.3 1 12 3 3 ILE CD1 C 12.937 0.3 1 13 3 3 ILE N N 121.105 0.3 1 14 4 4 GLU H H 8.441 0.020 1 15 4 4 GLU HA H 4.253 0.020 1 16 4 4 GLU CA C 56.620 0.3 1 17 4 4 GLU CB C 30.495 0.3 1 18 4 4 GLU CG C 36.217 0.3 1 19 4 4 GLU N N 124.755 0.3 1 20 5 5 SER H H 8.295 0.020 1 21 5 5 SER CA C 58.761 0.3 1 22 5 5 SER N N 116.816 0.3 1 23 8 8 VAL H H 8.051 0.020 1 24 8 8 VAL HA H 4.168 0.020 1 25 8 8 VAL C C 176.239 0.3 1 26 8 8 VAL CA C 62.802 0.3 1 27 8 8 VAL CB C 32.611 0.3 1 28 8 8 VAL CG1 C 21.559 0.3 1 29 8 8 VAL CG2 C 20.618 0.3 1 30 8 8 VAL N N 121.026 0.3 1 31 9 9 GLU H H 8.432 0.020 1 32 9 9 GLU HA H 4.463 0.020 1 33 9 9 GLU HB2 H 1.924 0.020 2 34 9 9 GLU HB3 H 1.839 0.020 2 35 9 9 GLU HG2 H 2.064 0.020 1 36 9 9 GLU HG3 H 2.064 0.020 1 37 9 9 GLU CA C 56.824 0.3 1 38 9 9 GLU CB C 29.789 0.3 1 39 9 9 GLU CG C 36.216 0.3 1 40 9 9 GLU N N 124.205 0.3 1 41 15 15 THR H H 7.467 0.020 1 42 15 15 THR C C 175.040 0.3 1 43 15 15 THR CA C 60.492 0.3 1 44 15 15 THR CB C 71.528 0.3 1 45 15 15 THR N N 108.414 0.3 1 46 16 16 ALA H H 9.364 0.020 1 47 16 16 ALA C C 180.024 0.3 1 48 16 16 ALA CA C 55.571 0.3 1 49 16 16 ALA CB C 18.433 0.3 1 50 16 16 ALA N N 123.611 0.3 1 51 17 17 THR H H 8.315 0.020 1 52 17 17 THR HB H 4.360 0.020 1 53 17 17 THR HG2 H 1.365 0.020 1 54 17 17 THR C C 175.920 0.3 1 55 17 17 THR CA C 65.663 0.3 1 56 17 17 THR CB C 68.660 0.3 1 57 17 17 THR N N 112.871 0.3 1 58 18 18 CYS H H 8.005 0.020 1 59 18 18 CYS HA H 4.185 0.020 1 60 18 18 CYS C C 176.525 0.3 1 61 18 18 CYS CA C 58.557 0.3 1 62 18 18 CYS CB C 41.547 0.3 1 63 18 18 CYS N N 120.610 0.3 1 64 19 19 ALA H H 8.266 0.020 1 65 19 19 ALA HA H 4.193 0.020 1 66 19 19 ALA HB H 1.595 0.020 1 67 19 19 ALA C C 179.122 0.3 1 68 19 19 ALA CA C 55.635 0.3 1 69 19 19 ALA CB C 18.502 0.3 1 70 19 19 ALA N N 122.812 0.3 1 71 20 20 THR H H 8.255 0.020 1 72 20 20 THR HA H 3.873 0.020 1 73 20 20 THR HB H 4.378 0.020 1 74 20 20 THR HG2 H 1.120 0.020 1 75 20 20 THR C C 176.492 0.3 1 76 20 20 THR CA C 66.607 0.3 1 77 20 20 THR CB C 68.588 0.3 1 78 20 20 THR CG2 C 22.020 0.3 1 79 20 20 THR N N 111.088 0.3 1 80 21 21 GLN H H 7.873 0.020 1 81 21 21 GLN HA H 4.183 0.020 1 82 21 21 GLN HB2 H 2.097 0.020 1 83 21 21 GLN HB3 H 2.097 0.020 1 84 21 21 GLN HG2 H 2.387 0.020 2 85 21 21 GLN HG3 H 2.297 0.020 2 86 21 21 GLN C C 178.385 0.3 1 87 21 21 GLN CA C 59.134 0.3 1 88 21 21 GLN CB C 28.849 0.3 1 89 21 21 GLN CG C 34.179 0.3 1 90 21 21 GLN N N 121.477 0.3 1 91 22 22 ARG H H 8.112 0.020 1 92 22 22 ARG C C 179.485 0.3 1 93 22 22 ARG CA C 59.134 0.3 1 94 22 22 ARG CB C 30.155 0.3 1 95 22 22 ARG N N 119.063 0.3 1 96 23 23 LEU H H 8.216 0.020 1 97 23 23 LEU C C 177.900 0.3 1 98 23 23 LEU CA C 58.081 0.3 1 99 23 23 LEU CB C 41.702 0.3 1 100 23 23 LEU N N 120.542 0.3 1 101 24 24 ALA H H 8.529 0.020 1 102 24 24 ALA C C 179.067 0.3 1 103 24 24 ALA CA C 55.839 0.3 1 104 24 24 ALA CB C 18.201 0.3 1 105 24 24 ALA N N 121.002 0.3 1 106 25 25 ASN H H 8.214 0.020 1 107 25 25 ASN C C 177.361 0.3 1 108 25 25 ASN CA C 56.144 0.3 1 109 25 25 ASN CB C 38.627 0.3 1 110 25 25 ASN N N 114.787 0.3 1 111 26 26 PHE H H 8.051 0.020 1 112 26 26 PHE C C 177.736 0.3 1 113 26 26 PHE CA C 60.900 0.3 1 114 26 26 PHE CB C 39.439 0.3 1 115 26 26 PHE N N 120.227 0.3 1 116 27 27 LEU H H 8.407 0.020 1 117 27 27 LEU C C 178.451 0.3 1 118 27 27 LEU CA C 57.673 0.3 1 119 27 27 LEU CB C 41.644 0.3 1 120 27 27 LEU N N 119.702 0.3 1 121 28 28 VAL H H 8.081 0.020 1 122 28 28 VAL C C 177.680 0.3 1 123 28 28 VAL CA C 65.656 0.3 1 124 28 28 VAL CB C 31.837 0.3 1 125 28 28 VAL N N 117.002 0.3 1 126 29 29 HIS H H 7.868 0.020 1 127 29 29 HIS C C 177.075 0.3 1 128 29 29 HIS CA C 58.454 0.3 1 129 29 29 HIS CB C 30.561 0.3 1 130 29 29 HIS N N 118.260 0.3 1 131 30 30 SER H H 7.927 0.020 1 132 30 30 SER C C 174.963 0.3 1 133 30 30 SER CA C 60.322 0.3 1 134 30 30 SER CB C 63.636 0.3 1 135 30 30 SER N N 114.931 0.3 1 136 31 31 SER H H 7.996 0.020 1 137 31 31 SER C C 175.106 0.3 1 138 31 31 SER CA C 60.119 0.3 1 139 31 31 SER CB C 63.288 0.3 1 140 31 31 SER N N 116.255 0.3 1 141 32 32 ASN H H 8.099 0.020 1 142 32 32 ASN C C 175.733 0.3 1 143 32 32 ASN CA C 54.579 0.3 1 144 32 32 ASN CB C 38.685 0.3 1 145 32 32 ASN N N 119.571 0.3 1 146 33 33 ASN H H 8.133 0.020 1 147 33 33 ASN C C 175.810 0.3 1 148 33 33 ASN CA C 53.868 0.3 1 149 33 33 ASN CB C 38.801 0.3 1 150 33 33 ASN N N 117.356 0.3 1 151 34 34 PHE H H 8.257 0.020 1 152 34 34 PHE C C 176.965 0.3 1 153 34 34 PHE CA C 59.847 0.3 1 154 34 34 PHE CB C 38.975 0.3 1 155 34 34 PHE N N 119.584 0.3 1 156 35 35 GLY H H 8.627 0.020 1 157 35 35 GLY HA2 H 4.119 0.020 1 158 35 35 GLY HA3 H 4.119 0.020 1 159 35 35 GLY C C 175.315 0.3 1 160 35 35 GLY CA C 47.007 0.3 1 161 35 35 GLY N N 107.077 0.3 1 162 36 36 ALA H H 7.903 0.020 1 163 36 36 ALA C C 179.595 0.3 1 164 36 36 ALA CA C 53.902 0.3 1 165 36 36 ALA CB C 18.607 0.3 1 166 36 36 ALA N N 123.018 0.3 1 167 37 37 ILE H H 7.796 0.020 1 168 37 37 ILE C C 177.196 0.3 1 169 37 37 ILE CA C 63.482 0.3 1 170 37 37 ILE CB C 38.279 0.3 1 171 37 37 ILE N N 117.775 0.3 1 172 38 38 LEU H H 7.929 0.020 1 173 38 38 LEU C C 177.768 0.3 1 174 38 38 LEU CA C 56.144 0.3 1 175 38 38 LEU CB C 41.760 0.3 1 176 38 38 LEU N N 119.309 0.3 1 177 39 39 SER H H 7.951 0.020 1 178 39 39 SER C C 175.029 0.3 1 179 39 39 SER CA C 59.575 0.3 1 180 39 39 SER CB C 63.695 0.3 1 181 39 39 SER N N 113.175 0.3 1 182 40 40 SER H H 8.029 0.020 1 183 40 40 SER C C 174.655 0.3 1 184 40 40 SER CA C 59.303 0.3 1 185 40 40 SER CB C 63.927 0.3 1 186 40 40 SER N N 116.530 0.3 1 187 41 41 THR H H 7.856 0.020 1 188 41 41 THR C C 174.182 0.3 1 189 41 41 THR CA C 62.361 0.3 1 190 41 41 THR CB C 69.845 0.3 1 191 41 41 THR N N 114.105 0.3 1 192 42 42 ASN H H 8.437 0.020 1 193 42 42 ASN C C 175.359 0.3 1 194 42 42 ASN CA C 53.461 0.3 1 195 42 42 ASN CB C 38.801 0.3 1 196 42 42 ASN N N 120.344 0.3 1 197 43 43 VAL H H 8.069 0.020 1 198 43 43 VAL C C 176.316 0.3 1 199 43 43 VAL CA C 62.972 0.3 1 200 43 43 VAL CB C 32.302 0.3 1 201 43 43 VAL N N 119.076 0.3 1 202 44 44 GLY H H 8.452 0.020 1 203 44 44 GLY CA C 45.512 0.3 1 204 44 44 GLY N N 110.707 0.3 1 205 48 48 TYR H H 8.118 0.020 1 206 48 48 TYR C C 176.085 0.3 1 207 48 48 TYR CA C 58.454 0.3 1 208 48 48 TYR CB C 38.685 0.3 1 209 48 48 TYR N N 121.196 0.3 1 210 49 49 GLY H H 8.240 0.020 1 211 49 49 GLY C C 174.182 0.3 1 212 49 49 GLY CA C 45.546 0.3 1 213 49 49 GLY N N 108.755 0.3 1 214 50 50 LYS H H 8.209 0.020 1 215 50 50 LYS C C 176.921 0.3 1 216 50 50 LYS CA C 57.195 0.3 1 217 50 50 LYS CB C 32.766 0.3 1 218 50 50 LYS N N 120.621 0.3 1 219 51 51 ARG H H 8.348 0.020 1 220 51 51 ARG CA C 57.741 0.3 1 221 51 51 ARG N N 120.110 0.3 1 222 53 53 ALA H H 8.259 0.020 1 223 53 53 ALA HB H 1.291 0.020 1 224 53 53 ALA C C 177.889 0.3 1 225 53 53 ALA CA C 54.276 0.3 1 226 53 53 ALA CB C 19.013 0.3 1 227 53 53 ALA N N 122.728 0.3 1 228 54 54 VAL H H 7.960 0.020 1 229 54 54 VAL C C 176.778 0.3 1 230 54 54 VAL CA C 64.467 0.3 1 231 54 54 VAL CB C 31.837 0.3 1 232 54 54 VAL N N 116.137 0.3 1 233 55 55 GLU H H 7.942 0.020 1 234 55 55 GLU C C 178.077 0.3 1 235 55 55 GLU CA C 58.250 0.3 1 236 55 55 GLU CB C 29.748 0.3 1 237 55 55 GLU N N 120.187 0.3 1 238 56 56 VAL H H 7.839 0.020 1 239 56 56 VAL CA C 64.713 0.3 1 240 56 56 VAL CB C 32.244 0.3 1 241 56 56 VAL N N 118.706 0.3 1 242 57 57 LEU H H 7.936 0.020 1 243 57 57 LEU C C 177.086 0.3 1 244 57 57 LEU CA C 56.483 0.3 1 245 57 57 LEU CB C 41.818 0.3 1 246 57 57 LEU N N 121.065 0.3 1 247 58 58 LYS H H 7.859 0.020 1 248 58 58 LYS C C 176.558 0.3 1 249 58 58 LYS CA C 57.341 0.3 1 250 58 58 LYS CB C 32.940 0.3 1 251 58 58 LYS N N 116.945 0.3 1 252 59 59 ARG H H 7.822 0.020 1 253 59 59 ARG C C 176.118 0.3 1 254 59 59 ARG CA C 56.450 0.3 1 255 59 59 ARG CB C 31.199 0.3 1 256 59 59 ARG N N 119.035 0.3 1 257 60 60 GLU H H 8.297 0.020 1 258 60 60 GLU CA C 55.567 0.3 1 259 60 60 GLU N N 120.017 0.3 1 260 61 61 PRO C C 177.240 0.3 1 261 61 61 PRO CA C 64.603 0.3 1 262 61 61 PRO CB C 31.837 0.3 1 263 62 62 LEU H H 8.223 0.020 1 264 62 62 LEU CA C 56.110 0.3 1 265 62 62 LEU N N 117.330 0.3 1 266 64 64 TYR H H 7.799 0.020 1 267 64 64 TYR C C 174.798 0.3 1 268 64 64 TYR CA C 58.386 0.3 1 269 64 64 TYR CB C 39.265 0.3 1 270 64 64 TYR N N 118.058 0.3 1 271 65 65 LEU H H 7.636 0.020 1 272 65 65 LEU CA C 52.883 0.3 1 273 65 65 LEU N N 120.738 0.3 1 274 66 66 PRO C C 175.755 0.3 1 275 66 66 PRO CA C 62.972 0.3 1 276 66 66 PRO CB C 30.677 0.3 1 277 67 67 LEU H H 7.929 0.020 1 278 67 67 LEU C C 176.910 0.3 1 279 67 67 LEU CA C 54.887 0.3 1 280 67 67 LEU CB C 42.631 0.3 1 281 67 67 LEU N N 120.926 0.3 1 282 68 68 LYS H H 8.249 0.020 1 283 68 68 LYS C C 176.206 0.3 1 284 68 68 LYS CA C 56.042 0.3 1 285 68 68 LYS CB C 33.172 0.3 1 286 68 68 LYS N N 121.337 0.3 1 287 69 69 LYS H H 8.309 0.020 1 288 69 69 LYS C C 176.250 0.3 1 289 69 69 LYS CA C 56.151 0.3 1 290 69 69 LYS CB C 33.288 0.3 1 291 69 69 LYS N N 123.227 0.3 1 292 70 70 LYS H H 8.337 0.020 1 293 70 70 LYS CA C 56.267 0.3 1 294 70 70 LYS CB C 33.390 0.3 1 295 70 70 LYS N N 123.548 0.3 1 296 71 71 LYS H H 8.352 0.020 1 297 71 71 LYS C C 175.139 0.3 1 298 71 71 LYS CA C 56.348 0.3 1 299 71 71 LYS CB C 33.230 0.3 1 300 71 71 LYS N N 123.720 0.3 1 301 72 72 ASP H H 7.959 0.020 1 302 72 72 ASP N N 127.514 0.3 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details assigned_chem_shift_list_pH4.5 loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name proIAPP-K4D _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 PRO HA H 4.421 0.020 1 2 2 2 PRO HB2 H 1.883 0.020 1 3 2 2 PRO HB3 H 1.883 0.020 1 4 2 2 PRO HG2 H 1.983 0.020 1 5 2 2 PRO HG3 H 1.983 0.020 1 6 2 2 PRO HD2 H 3.692 0.020 2 7 2 2 PRO HD3 H 3.862 0.020 2 8 2 2 PRO C C 176.500 0.3 1 9 2 2 PRO CA C 63.392 0.3 1 10 2 2 PRO CB C 32.120 0.3 1 11 2 2 PRO CG C 27.244 0.3 1 12 2 2 PRO CD C 50.989 0.3 1 13 3 3 ILE H H 8.187 0.020 1 14 3 3 ILE HA H 4.051 0.020 1 15 3 3 ILE HB H 1.885 0.020 1 16 3 3 ILE HG2 H 0.886 0.020 1 17 3 3 ILE HD1 H 0.674 0.020 1 18 3 3 ILE C C 176.266 0.3 1 19 3 3 ILE CA C 61.537 0.3 1 20 3 3 ILE CB C 38.728 0.3 1 21 3 3 ILE CG1 C 27.157 0.3 1 22 3 3 ILE CG2 C 17.486 0.3 1 23 3 3 ILE CD1 C 12.910 0.3 1 24 3 3 ILE N N 121.049 0.3 1 25 4 4 GLU H H 8.360 0.020 1 26 4 4 GLU HA H 4.294 0.020 1 27 4 4 GLU HB2 H 1.978 0.020 2 28 4 4 GLU HB3 H 1.898 0.020 2 29 4 4 GLU C C 176.132 0.3 1 30 4 4 GLU CA C 56.225 0.3 1 31 4 4 GLU CB C 30.016 0.3 1 32 4 4 GLU CG C 35.533 0.3 1 33 4 4 GLU N N 124.832 0.3 1 34 5 5 SER H H 8.252 0.020 1 35 5 5 SER HA H 4.349 0.020 1 36 5 5 SER HB2 H 3.792 0.020 1 37 5 5 SER HB3 H 3.792 0.020 1 38 5 5 SER C C 174.468 0.3 1 39 5 5 SER CA C 58.399 0.3 1 40 5 5 SER CB C 63.812 0.3 1 41 5 5 SER N N 117.142 0.3 1 42 6 6 HIS H H 8.511 0.020 1 43 6 6 HIS HA H 4.743 0.020 1 44 6 6 HIS HB2 H 3.275 0.020 2 45 6 6 HIS HB3 H 3.142 0.020 2 46 6 6 HIS C C 174.216 0.3 1 47 6 6 HIS CA C 55.351 0.3 1 48 6 6 HIS CB C 28.831 0.3 1 49 6 6 HIS N N 120.257 0.3 1 50 7 7 GLN H H 8.332 0.020 1 51 7 7 GLN HA H 4.320 0.020 1 52 7 7 GLN HB2 H 1.943 0.020 1 53 7 7 GLN HB3 H 1.943 0.020 1 54 7 7 GLN HG2 H 2.310 0.020 1 55 7 7 GLN HG3 H 2.310 0.020 1 56 7 7 GLN C C 175.889 0.3 1 57 7 7 GLN CA C 56.047 0.3 1 58 7 7 GLN CB C 29.226 0.3 1 59 7 7 GLN CG C 33.720 0.3 1 60 7 7 GLN N N 121.449 0.3 1 61 8 8 VAL H H 8.163 0.020 1 62 8 8 VAL HA H 4.041 0.020 1 63 8 8 VAL HB H 2.033 0.020 1 64 8 8 VAL HG1 H 0.904 0.020 1 65 8 8 VAL HG2 H 0.904 0.020 1 66 8 8 VAL C C 176.060 0.3 1 67 8 8 VAL CA C 62.535 0.3 1 68 8 8 VAL CB C 32.555 0.3 1 69 8 8 VAL CG1 C 21.026 0.3 1 70 8 8 VAL CG2 C 20.767 0.3 1 71 8 8 VAL N N 121.529 0.3 1 72 9 9 GLU H H 8.410 0.020 1 73 9 9 GLU HA H 4.259 0.020 1 74 9 9 GLU HB2 H 2.005 0.020 2 75 9 9 GLU HB3 H 1.935 0.020 2 76 9 9 GLU HG2 H 2.270 0.020 1 77 9 9 GLU HG3 H 2.270 0.020 1 78 9 9 GLU C C 176.437 0.3 1 79 9 9 GLU CA C 56.361 0.3 1 80 9 9 GLU CB C 30.129 0.3 1 81 9 9 GLU CG C 35.630 0.3 1 82 9 9 GLU N N 124.716 0.3 1 83 10 10 LYS H H 8.264 0.020 1 84 10 10 LYS HA H 4.264 0.020 1 85 10 10 LYS HB2 H 1.751 0.020 1 86 10 10 LYS HB3 H 1.751 0.020 1 87 10 10 LYS HG2 H 1.426 0.020 1 88 10 10 LYS HG3 H 1.426 0.020 1 89 10 10 LYS HD2 H 1.616 0.020 1 90 10 10 LYS HD3 H 1.616 0.020 1 91 10 10 LYS CA C 56.090 0.3 1 92 10 10 LYS CB C 33.115 0.3 1 93 10 10 LYS CG C 24.653 0.3 1 94 10 10 LYS CD C 29.057 0.3 1 95 10 10 LYS CE C 42.009 0.3 1 96 10 10 LYS N N 122.088 0.3 1 97 11 11 ARG HA H 4.295 0.020 1 98 11 11 ARG HD2 H 3.172 0.020 1 99 11 11 ARG HD3 H 3.172 0.020 1 100 11 11 ARG C C 176.132 0.3 1 101 11 11 ARG CA C 56.334 0.3 1 102 11 11 ARG CB C 30.676 0.3 1 103 11 11 ARG CG C 26.812 0.3 1 104 11 11 ARG CD C 43.304 0.3 1 105 12 12 LYS H H 8.345 0.020 1 106 12 12 LYS HA H 4.270 0.020 1 107 12 12 LYS HB2 H 1.731 0.020 1 108 12 12 LYS HB3 H 1.731 0.020 1 109 12 12 LYS HG2 H 1.403 0.020 1 110 12 12 LYS HG3 H 1.403 0.020 1 111 12 12 LYS HD2 H 1.628 0.020 1 112 12 12 LYS HD3 H 1.628 0.020 1 113 12 12 LYS C C 176.069 0.3 1 114 12 12 LYS CA C 56.167 0.3 1 115 12 12 LYS CB C 33.232 0.3 1 116 12 12 LYS CG C 24.441 0.3 1 117 12 12 LYS CD C 29.114 0.3 1 118 12 12 LYS CE C 41.923 0.3 1 119 12 12 LYS N N 122.856 0.3 1 120 13 13 CYS H H 8.635 0.020 1 121 13 13 CYS HA H 4.766 0.020 1 122 13 13 CYS HB2 H 3.132 0.020 1 123 13 13 CYS HB3 H 3.132 0.020 1 124 13 13 CYS C C 173.866 0.3 1 125 13 13 CYS CA C 54.655 0.3 1 126 13 13 CYS CB C 40.541 0.3 1 127 13 13 CYS N N 121.231 0.3 1 128 14 14 ASN H H 8.638 0.020 1 129 14 14 ASN HA H 4.901 0.020 1 130 14 14 ASN HB2 H 2.785 0.020 2 131 14 14 ASN HB3 H 2.942 0.020 2 132 14 14 ASN C C 174.387 0.3 1 133 14 14 ASN CA C 52.498 0.3 1 134 14 14 ASN CB C 39.332 0.3 1 135 14 14 ASN N N 122.254 0.3 1 136 15 15 THR H H 7.470 0.020 1 137 15 15 THR HA H 4.550 0.020 1 138 15 15 THR HB H 4.658 0.020 1 139 15 15 THR HG2 H 1.283 0.020 1 140 15 15 THR C C 175.044 0.3 1 141 15 15 THR CA C 60.573 0.3 1 142 15 15 THR CB C 71.252 0.3 1 143 15 15 THR CG2 C 21.545 0.3 1 144 15 15 THR N N 108.594 0.3 1 145 16 16 ALA H H 9.374 0.020 1 146 16 16 ALA HA H 4.071 0.020 1 147 16 16 ALA HB H 1.493 0.020 1 148 16 16 ALA C C 180.088 0.3 1 149 16 16 ALA CA C 55.376 0.3 1 150 16 16 ALA CB C 18.394 0.3 1 151 16 16 ALA N N 123.705 0.3 1 152 17 17 THR H H 8.288 0.020 1 153 17 17 THR HA H 4.011 0.020 1 154 17 17 THR HB H 4.111 0.020 1 155 17 17 THR HG2 H 1.213 0.020 1 156 17 17 THR C C 175.943 0.3 1 157 17 17 THR CA C 65.974 0.3 1 158 17 17 THR CB C 68.551 0.3 1 159 17 17 THR CG2 C 21.717 0.3 1 160 17 17 THR N N 112.791 0.3 1 161 18 18 CYS H H 7.997 0.020 1 162 18 18 CYS HA H 4.348 0.020 1 163 18 18 CYS HB2 H 3.242 0.020 1 164 18 18 CYS HB3 H 3.242 0.020 1 165 18 18 CYS C C 176.620 0.3 1 166 18 18 CYS CA C 58.740 0.3 1 167 18 18 CYS CB C 41.517 0.3 1 168 18 18 CYS N N 120.595 0.3 1 169 19 19 ALA H H 8.238 0.020 1 170 19 19 ALA HA H 4.009 0.020 1 171 19 19 ALA HB H 1.475 0.020 1 172 19 19 ALA C C 179.144 0.3 1 173 19 19 ALA CA C 55.682 0.3 1 174 19 19 ALA CB C 18.534 0.3 1 175 19 19 ALA N N 122.854 0.3 1 176 20 20 THR H H 8.248 0.020 1 177 20 20 THR HA H 3.834 0.020 1 178 20 20 THR HB H 4.228 0.020 1 179 20 20 THR HG2 H 1.243 0.020 1 180 20 20 THR C C 176.545 0.3 1 181 20 20 THR CA C 66.823 0.3 1 182 20 20 THR CB C 68.345 0.3 1 183 20 20 THR CG2 C 22.149 0.3 1 184 20 20 THR N N 111.044 0.3 1 185 21 21 GLN H H 7.866 0.020 1 186 21 21 GLN HA H 4.029 0.020 1 187 21 21 GLN HB2 H 2.245 0.020 2 188 21 21 GLN HB3 H 2.155 0.020 2 189 21 21 GLN HG2 H 2.520 0.020 2 190 21 21 GLN HG3 H 2.385 0.020 2 191 21 21 GLN HE21 H 7.765 0.020 1 192 21 21 GLN HE22 H 7.520 0.020 1 193 21 21 GLN C C 178.496 0.3 1 194 21 21 GLN CA C 59.282 0.3 1 195 21 21 GLN CB C 28.411 0.3 1 196 21 21 GLN CG C 34.151 0.3 1 197 21 21 GLN N N 121.438 0.3 1 198 22 22 ARG H H 8.067 0.020 1 199 22 22 ARG HA H 4.151 0.020 1 200 22 22 ARG HB2 H 2.013 0.020 2 201 22 22 ARG HB3 H 1.900 0.020 2 202 22 22 ARG HG2 H 1.713 0.020 1 203 22 22 ARG HG3 H 1.713 0.020 1 204 22 22 ARG HD2 H 3.279 0.020 1 205 22 22 ARG HD3 H 3.279 0.020 1 206 22 22 ARG C C 179.593 0.3 1 207 22 22 ARG CA C 59.214 0.3 1 208 22 22 ARG CB C 30.438 0.3 1 209 22 22 ARG CG C 27.244 0.3 1 210 22 22 ARG CD C 43.477 0.3 1 211 22 22 ARG N N 119.279 0.3 1 212 23 23 LEU H H 8.195 0.020 1 213 23 23 LEU HA H 4.151 0.020 1 214 23 23 LEU HB2 H 1.875 0.020 1 215 23 23 LEU HB3 H 1.691 0.020 2 216 23 23 LEU HG H 1.713 0.020 1 217 23 23 LEU HD1 H 0.888 0.020 1 218 23 23 LEU HD2 H 0.888 0.020 1 219 23 23 LEU C C 177.930 0.3 1 220 23 23 LEU CA C 58.128 0.3 1 221 23 23 LEU CB C 41.664 0.3 1 222 23 23 LEU CG C 27.124 0.3 1 223 23 23 LEU CD1 C 24.998 0.3 1 224 23 23 LEU CD2 C 25.246 0.3 1 225 23 23 LEU N N 120.659 0.3 1 226 24 24 ALA H H 8.521 0.020 1 227 24 24 ALA HA H 3.942 0.020 1 228 24 24 ALA HB H 1.507 0.020 1 229 24 24 ALA C C 178.982 0.3 1 230 24 24 ALA CA C 55.928 0.3 1 231 24 24 ALA CB C 17.999 0.3 1 232 24 24 ALA N N 120.955 0.3 1 233 25 25 ASN H H 8.157 0.020 1 234 25 25 ASN HA H 4.401 0.020 1 235 25 25 ASN HB2 H 2.917 0.020 2 236 25 25 ASN HB3 H 2.832 0.020 2 237 25 25 ASN C C 177.480 0.3 1 238 25 25 ASN CA C 56.361 0.3 1 239 25 25 ASN CB C 38.705 0.3 1 240 25 25 ASN N N 114.703 0.3 1 241 26 26 PHE H H 7.998 0.020 1 242 26 26 PHE HA H 4.411 0.020 1 243 26 26 PHE HB2 H 3.362 0.020 2 244 26 26 PHE HB3 H 3.299 0.020 2 245 26 26 PHE HD1 H 7.226 0.020 1 246 26 26 PHE HD2 H 7.226 0.020 1 247 26 26 PHE C C 177.777 0.3 1 248 26 26 PHE CA C 60.913 0.3 1 249 26 26 PHE CB C 39.154 0.3 1 250 26 26 PHE N N 120.214 0.3 1 251 27 27 LEU H H 8.351 0.020 1 252 27 27 LEU HA H 3.893 0.020 1 253 27 27 LEU HB2 H 2.014 0.020 2 254 27 27 LEU HB3 H 1.933 0.020 2 255 27 27 LEU HG H 1.430 0.020 1 256 27 27 LEU HD1 H 0.881 0.020 1 257 27 27 LEU HD2 H 0.881 0.020 1 258 27 27 LEU C C 178.676 0.3 1 259 27 27 LEU CA C 57.810 0.3 1 260 27 27 LEU CB C 41.664 0.3 1 261 27 27 LEU CG C 26.984 0.3 1 262 27 27 LEU CD1 C 26.213 0.3 1 263 27 27 LEU CD2 C 25.864 0.3 1 264 27 27 LEU N N 119.319 0.3 1 265 28 28 VAL H H 8.080 0.020 1 266 28 28 VAL HA H 3.772 0.020 1 267 28 28 VAL HB H 2.063 0.020 1 268 28 28 VAL HG1 H 0.964 0.020 2 269 28 28 VAL HG2 H 0.774 0.020 2 270 28 28 VAL C C 177.444 0.3 1 271 28 28 VAL CA C 65.362 0.3 1 272 28 28 VAL CB C 31.878 0.3 1 273 28 28 VAL CG1 C 21.890 0.3 1 274 28 28 VAL CG2 C 21.372 0.3 1 275 28 28 VAL N N 115.971 0.3 1 276 29 29 HIS H H 7.799 0.020 1 277 29 29 HIS HA H 4.643 0.020 1 278 29 29 HIS HB2 H 3.377 0.020 2 279 29 29 HIS HB3 H 3.194 0.020 2 280 29 29 HIS HD2 H 7.346 0.020 1 281 29 29 HIS C C 175.529 0.3 1 282 29 29 HIS CA C 57.007 0.3 1 283 29 29 HIS CB C 28.380 0.3 1 284 29 29 HIS N N 116.357 0.3 1 285 30 30 SER H H 7.813 0.020 1 286 30 30 SER HA H 4.339 0.020 1 287 30 30 SER HB2 H 3.654 0.020 1 288 30 30 SER HB3 H 3.654 0.020 1 289 30 30 SER C C 174.630 0.3 1 290 30 30 SER CA C 59.792 0.3 1 291 30 30 SER CB C 63.643 0.3 1 292 30 30 SER N N 115.073 0.3 1 293 31 31 SER H H 7.981 0.020 1 294 31 31 SER HA H 4.091 0.020 1 295 31 31 SER HB2 H 3.822 0.020 1 296 31 31 SER HB3 H 3.822 0.020 1 297 31 31 SER C C 174.882 0.3 1 298 31 31 SER CA C 59.656 0.3 1 299 31 31 SER CB C 63.487 0.3 1 300 31 31 SER N N 116.335 0.3 1 301 32 32 ASN H H 8.175 0.020 1 302 32 32 ASN HA H 4.551 0.020 1 303 32 32 ASN HB2 H 2.615 0.020 1 304 32 32 ASN HB3 H 2.615 0.020 1 305 32 32 ASN HD22 H 7.469 0.020 1 306 32 32 ASN C C 175.502 0.3 1 307 32 32 ASN CA C 54.459 0.3 1 308 32 32 ASN CB C 38.705 0.3 1 309 32 32 ASN N N 119.795 0.3 1 310 33 33 ASN H H 8.204 0.020 1 311 33 33 ASN HA H 4.701 0.020 1 312 33 33 ASN HB2 H 2.762 0.020 1 313 33 33 ASN HB3 H 2.762 0.020 1 314 33 33 ASN HD21 H 7.524 0.020 1 315 33 33 ASN HD22 H 6.862 0.020 1 316 33 33 ASN C C 175.862 0.3 1 317 33 33 ASN CA C 53.754 0.3 1 318 33 33 ASN CB C 38.592 0.3 1 319 33 33 ASN N N 117.582 0.3 1 320 34 34 PHE H H 8.273 0.020 1 321 34 34 PHE HA H 4.390 0.020 1 322 34 34 PHE HB2 H 3.122 0.020 1 323 34 34 PHE HB3 H 3.122 0.020 1 324 34 34 PHE HD1 H 7.194 0.020 1 325 34 34 PHE HD2 H 7.194 0.020 1 326 34 34 PHE C C 177.031 0.3 1 327 34 34 PHE CA C 59.928 0.3 1 328 34 34 PHE CB C 38.684 0.3 1 329 34 34 PHE N N 119.698 0.3 1 330 35 35 GLY H H 8.618 0.020 1 331 35 35 GLY HA2 H 3.958 0.020 2 332 35 35 GLY HA3 H 3.709 0.020 2 333 35 35 GLY C C 175.358 0.3 1 334 35 35 GLY CA C 47.021 0.3 1 335 35 35 GLY N N 107.017 0.3 1 336 36 36 ALA H H 7.862 0.020 1 337 36 36 ALA HA H 4.234 0.020 1 338 36 36 ALA HB H 1.441 0.020 1 339 36 36 ALA C C 179.656 0.3 1 340 36 36 ALA CA C 53.984 0.3 1 341 36 36 ALA CB C 18.507 0.3 1 342 36 36 ALA N N 122.996 0.3 1 343 37 37 ILE H H 7.763 0.020 1 344 37 37 ILE HA H 3.906 0.020 1 345 37 37 ILE HB H 1.953 0.020 1 346 37 37 ILE HG12 H 1.650 0.020 2 347 37 37 ILE HG13 H 1.211 0.020 2 348 37 37 ILE HG2 H 0.890 0.020 1 349 37 37 ILE HD1 H 0.870 0.020 1 350 37 37 ILE C C 177.229 0.3 1 351 37 37 ILE CA C 63.596 0.3 1 352 37 37 ILE CB C 38.254 0.3 1 353 37 37 ILE CG1 C 28.372 0.3 1 354 37 37 ILE CG2 C 17.521 0.3 1 355 37 37 ILE CD1 C 13.405 0.3 1 356 37 37 ILE N N 117.732 0.3 1 357 38 38 LEU H H 7.887 0.020 1 358 38 38 LEU HA H 4.191 0.020 1 359 38 38 LEU HB2 H 1.706 0.020 1 360 38 38 LEU HB3 H 1.706 0.020 1 361 38 38 LEU HG H 1.603 0.020 1 362 38 38 LEU HD1 H 0.841 0.020 1 363 38 38 LEU HD2 H 0.841 0.020 1 364 38 38 LEU C C 177.768 0.3 1 365 38 38 LEU CA C 56.259 0.3 1 366 38 38 LEU CB C 41.695 0.3 1 367 38 38 LEU CG C 28.798 0.3 1 368 38 38 LEU CD1 C 25.453 0.3 1 369 38 38 LEU CD2 C 23.582 0.3 1 370 38 38 LEU N N 119.247 0.3 1 371 39 39 SER H H 7.908 0.020 1 372 39 39 SER HA H 4.381 0.020 1 373 39 39 SER HB2 H 3.922 0.020 1 374 39 39 SER HB3 H 3.922 0.020 1 375 39 39 SER C C 175.116 0.3 1 376 39 39 SER CA C 59.622 0.3 1 377 39 39 SER CB C 63.586 0.3 1 378 39 39 SER N N 113.164 0.3 1 379 40 40 SER H H 8.003 0.020 1 380 40 40 SER HA H 4.481 0.020 1 381 40 40 SER HB2 H 3.959 0.020 1 382 40 40 SER HB3 H 3.959 0.020 1 383 40 40 SER C C 174.648 0.3 1 384 40 40 SER CA C 59.350 0.3 1 385 40 40 SER CB C 63.682 0.3 1 386 40 40 SER N N 116.436 0.3 1 387 41 41 THR H H 7.828 0.020 1 388 41 41 THR HA H 4.228 0.020 1 389 41 41 THR HB H 4.328 0.020 1 390 41 41 THR HG2 H 1.206 0.020 1 391 41 41 THR C C 174.189 0.3 1 392 41 41 THR CA C 62.509 0.3 1 393 41 41 THR CB C 69.468 0.3 1 394 41 41 THR CG2 C 21.545 0.3 1 395 41 41 THR N N 114.148 0.3 1 396 42 42 ASN H H 8.394 0.020 1 397 42 42 ASN HA H 4.751 0.020 1 398 42 42 ASN HB2 H 2.742 0.020 2 399 42 42 ASN HB3 H 2.882 0.020 2 400 42 42 ASN HD22 H 7.596 0.020 1 401 42 42 ASN C C 175.376 0.3 1 402 42 42 ASN CA C 53.534 0.3 1 403 42 42 ASN CB C 38.814 0.3 1 404 42 42 ASN N N 120.418 0.3 1 405 43 43 VAL H H 8.030 0.020 1 406 43 43 VAL HA H 4.054 0.020 1 407 43 43 VAL HB H 2.130 0.020 1 408 43 43 VAL HG1 H 0.932 0.020 1 409 43 43 VAL HG2 H 0.932 0.020 1 410 43 43 VAL C C 176.302 0.3 1 411 43 43 VAL CA C 63.053 0.3 1 412 43 43 VAL CB C 32.165 0.3 1 413 43 43 VAL CG1 C 21.286 0.3 1 414 43 43 VAL CG2 C 20.595 0.3 1 415 43 43 VAL N N 119.032 0.3 1 416 44 44 GLY H H 8.418 0.020 1 417 44 44 GLY HA2 H 3.953 0.020 2 418 44 44 GLY HA3 H 3.869 0.020 2 419 44 44 GLY C C 174.324 0.3 1 420 44 44 GLY CA C 45.526 0.3 1 421 44 44 GLY N N 110.575 0.3 1 422 45 45 SER H H 8.139 0.020 1 423 45 45 SER HA H 4.361 0.020 1 424 45 45 SER HB2 H 3.954 0.020 2 425 45 45 SER HB3 H 3.854 0.020 2 426 45 45 SER C C 174.684 0.3 1 427 45 45 SER CA C 58.841 0.3 1 428 45 45 SER CB C 63.682 0.3 1 429 45 45 SER N N 115.240 0.3 1 430 46 46 ASN H H 8.431 0.020 1 431 46 46 ASN HA H 4.713 0.020 1 432 46 46 ASN HB2 H 2.772 0.020 1 433 46 46 ASN HB3 H 2.772 0.020 1 434 46 46 ASN C C 175.394 0.3 1 435 46 46 ASN CA C 53.670 0.3 1 436 46 46 ASN CB C 38.555 0.3 1 437 46 46 ASN N N 120.095 0.3 1 438 47 47 THR H H 7.967 0.020 1 439 47 47 THR HA H 4.058 0.020 1 440 47 47 THR HB H 4.153 0.020 1 441 47 47 THR HG2 H 1.044 0.020 1 442 47 47 THR C C 174.468 0.3 1 443 47 47 THR CA C 62.917 0.3 1 444 47 47 THR CB C 69.468 0.3 1 445 47 47 THR CG2 C 21.572 0.3 1 446 47 47 THR N N 113.692 0.3 1 447 48 48 TYR H H 8.091 0.020 1 448 48 48 TYR HA H 4.501 0.020 1 449 48 48 TYR HB2 H 3.024 0.020 2 450 48 48 TYR HB3 H 2.920 0.020 2 451 48 48 TYR HD1 H 7.049 0.020 1 452 48 48 TYR HD2 H 7.049 0.020 1 453 48 48 TYR C C 175.961 0.3 1 454 48 48 TYR CA C 58.425 0.3 1 455 48 48 TYR CB C 38.728 0.3 1 456 48 48 TYR N N 121.148 0.3 1 457 49 49 GLY H H 8.211 0.020 1 458 49 49 GLY HA2 H 3.955 0.020 1 459 49 49 GLY HA3 H 3.955 0.020 1 460 49 49 GLY C C 174.279 0.3 1 461 49 49 GLY CA C 45.560 0.3 1 462 49 49 GLY N N 108.477 0.3 1 463 50 50 LYS H H 8.292 0.020 1 464 50 50 LYS HA H 4.141 0.020 1 465 50 50 LYS HB2 H 1.823 0.020 1 466 50 50 LYS HB3 H 1.823 0.020 1 467 50 50 LYS HG2 H 1.467 0.020 2 468 50 50 LYS HG3 H 1.426 0.020 2 469 50 50 LYS HD2 H 1.683 0.020 1 470 50 50 LYS HD3 H 1.683 0.020 1 471 50 50 LYS C C 177.121 0.3 1 472 50 50 LYS CA C 57.958 0.3 1 473 50 50 LYS CB C 32.942 0.3 1 474 50 50 LYS CG C 24.739 0.3 1 475 50 50 LYS CD C 29.057 0.3 1 476 50 50 LYS CE C 41.664 0.3 1 477 50 50 LYS N N 120.708 0.3 1 478 51 51 ARG H H 8.342 0.020 1 479 51 51 ARG HA H 4.149 0.020 1 480 51 51 ARG HB2 H 1.823 0.020 1 481 51 51 ARG HB3 H 1.823 0.020 1 482 51 51 ARG HG2 H 1.633 0.020 1 483 51 51 ARG HG3 H 1.633 0.020 1 484 51 51 ARG HD2 H 3.152 0.020 1 485 51 51 ARG HD3 H 3.152 0.020 1 486 51 51 ARG C C 177.022 0.3 1 487 51 51 ARG CA C 57.627 0.3 1 488 51 51 ARG CB C 30.093 0.3 1 489 51 51 ARG CG C 26.898 0.3 1 490 51 51 ARG CD C 43.132 0.3 1 491 51 51 ARG N N 119.418 0.3 1 492 52 52 ASN H H 8.221 0.020 1 493 52 52 ASN HA H 4.574 0.020 1 494 52 52 ASN HB2 H 2.775 0.020 1 495 52 52 ASN HB3 H 2.775 0.020 1 496 52 52 ASN HD21 H 7.715 0.020 1 497 52 52 ASN HD22 H 7.010 0.020 1 498 52 52 ASN C C 176.096 0.3 1 499 52 52 ASN CA C 54.740 0.3 1 500 52 52 ASN CB C 38.555 0.3 1 501 52 52 ASN N N 117.915 0.3 1 502 53 53 ALA H H 8.225 0.020 1 503 53 53 ALA HA H 4.051 0.020 1 504 53 53 ALA HB H 1.433 0.020 1 505 53 53 ALA C C 178.425 0.3 1 506 53 53 ALA CA C 54.905 0.3 1 507 53 53 ALA CB C 18.868 0.3 1 508 53 53 ALA N N 122.304 0.3 1 509 54 54 VAL H H 7.936 0.020 1 510 54 54 VAL HA H 3.662 0.020 1 511 54 54 VAL HB H 2.173 0.020 1 512 54 54 VAL HG1 H 1.026 0.020 2 513 54 54 VAL HG2 H 0.944 0.020 2 514 54 54 VAL C C 176.986 0.3 1 515 54 54 VAL CA C 65.702 0.3 1 516 54 54 VAL CB C 31.647 0.3 1 517 54 54 VAL CG1 C 22.235 0.3 1 518 54 54 VAL CG2 C 21.458 0.3 1 519 54 54 VAL N N 115.713 0.3 1 520 55 55 GLU H H 7.814 0.020 1 521 55 55 GLU HA H 4.034 0.020 1 522 55 55 GLU HB2 H 2.097 0.020 1 523 55 55 GLU HB3 H 2.097 0.020 1 524 55 55 GLU HG2 H 2.365 0.020 1 525 55 55 GLU HG3 H 2.365 0.020 1 526 55 55 GLU C C 178.425 0.3 1 527 55 55 GLU CA C 58.569 0.3 1 528 55 55 GLU CB C 29.057 0.3 1 529 55 55 GLU CG C 35.619 0.3 1 530 55 55 GLU N N 119.107 0.3 1 531 56 56 VAL H H 7.735 0.020 1 532 56 56 VAL HA H 3.758 0.020 1 533 56 56 VAL HB H 2.153 0.020 1 534 56 56 VAL HG1 H 1.024 0.020 2 535 56 56 VAL HG2 H 0.933 0.020 2 536 56 56 VAL C C 177.543 0.3 1 537 56 56 VAL CA C 65.362 0.3 1 538 56 56 VAL CB C 31.734 0.3 1 539 56 56 VAL CG1 C 21.976 0.3 1 540 56 56 VAL CG2 C 21.372 0.3 1 541 56 56 VAL N N 118.183 0.3 1 542 57 57 LEU H H 7.867 0.020 1 543 57 57 LEU HA H 4.044 0.020 1 544 57 57 LEU HB2 H 1.563 0.020 1 545 57 57 LEU HB3 H 1.563 0.020 1 546 57 57 LEU HG H 1.793 0.020 1 547 57 57 LEU HD1 H 0.854 0.020 1 548 57 57 LEU HD2 H 0.854 0.020 1 549 57 57 LEU C C 177.687 0.3 1 550 57 57 LEU CA C 57.109 0.3 1 551 57 57 LEU CB C 41.750 0.3 1 552 57 57 LEU CG C 26.639 0.3 1 553 57 57 LEU CD1 C 24.998 0.3 1 554 57 57 LEU CD2 C 23.444 0.3 1 555 57 57 LEU N N 119.891 0.3 1 556 58 58 LYS H H 7.854 0.020 1 557 58 58 LYS HA H 4.061 0.020 1 558 58 58 LYS HB2 H 1.843 0.020 1 559 58 58 LYS HB3 H 1.843 0.020 1 560 58 58 LYS HG2 H 1.413 0.020 1 561 58 58 LYS HG3 H 1.413 0.020 1 562 58 58 LYS HD2 H 1.643 0.020 2 563 58 58 LYS HD3 H 1.576 0.020 2 564 58 58 LYS C C 176.797 0.3 1 565 58 58 LYS CA C 58.060 0.3 1 566 58 58 LYS CB C 32.770 0.3 1 567 58 58 LYS CG C 25.171 0.3 1 568 58 58 LYS CD C 29.489 0.3 1 569 58 58 LYS CE C 41.836 0.3 1 570 58 58 LYS N N 115.713 0.3 1 571 59 59 ARG H H 7.607 0.020 1 572 59 59 ARG HA H 4.325 0.020 1 573 59 59 ARG HB2 H 1.938 0.020 2 574 59 59 ARG HB3 H 1.853 0.020 2 575 59 59 ARG HG2 H 1.683 0.020 1 576 59 59 ARG HG3 H 1.683 0.020 1 577 59 59 ARG C C 176.455 0.3 1 578 59 59 ARG CA C 56.395 0.3 1 579 59 59 ARG CB C 30.611 0.3 1 580 59 59 ARG CG C 26.984 0.3 1 581 59 59 ARG CD C 43.218 0.3 1 582 59 59 ARG N N 117.088 0.3 1 583 60 60 GLU H H 8.022 0.020 1 584 60 60 GLU HA H 4.569 0.020 1 585 60 60 GLU HB2 H 2.070 0.020 1 586 60 60 GLU HB3 H 2.070 0.020 1 587 60 60 GLU HG2 H 2.370 0.020 2 588 60 60 GLU HG3 H 2.468 0.020 2 589 60 60 GLU C C 174.486 0.3 1 590 60 60 GLU CA C 55.411 0.3 1 591 60 60 GLU CB C 29.143 0.3 1 592 60 60 GLU CG C 33.979 0.3 1 593 60 60 GLU N N 119.301 0.3 1 594 61 61 PRO HA H 4.411 0.020 1 595 61 61 PRO HB2 H 2.193 0.020 2 596 61 61 PRO HB3 H 1.923 0.020 2 597 61 61 PRO HG2 H 2.030 0.020 1 598 61 61 PRO HG3 H 2.030 0.020 1 599 61 61 PRO HD2 H 3.774 0.020 2 600 61 61 PRO HD3 H 3.691 0.020 2 601 61 61 PRO C C 176.878 0.3 1 602 61 61 PRO CA C 64.348 0.3 1 603 61 61 PRO CB C 31.475 0.3 1 604 61 61 PRO CG C 27.589 0.3 1 605 61 61 PRO CD C 50.385 0.3 1 606 62 62 LEU H H 8.060 0.020 1 607 62 62 LEU HA H 4.175 0.020 1 608 62 62 LEU HB2 H 1.729 0.020 1 609 62 62 LEU HB3 H 1.729 0.020 1 610 62 62 LEU HG H 1.543 0.020 1 611 62 62 LEU HD1 H 0.938 0.020 2 612 62 62 LEU HD2 H 0.858 0.020 2 613 62 62 LEU C C 177.516 0.3 1 614 62 62 LEU CA C 55.988 0.3 1 615 62 62 LEU CB C 41.491 0.3 1 616 62 62 LEU CG C 26.898 0.3 1 617 62 62 LEU CD1 C 24.739 0.3 1 618 62 62 LEU CD2 C 23.444 0.3 1 619 62 62 LEU N N 118.001 0.3 1 620 63 63 ASN H H 8.105 0.020 1 621 63 63 ASN HA H 4.551 0.020 1 622 63 63 ASN HB2 H 2.672 0.020 1 623 63 63 ASN HB3 H 2.672 0.020 1 624 63 63 ASN HD21 H 6.807 0.020 1 625 63 63 ASN HD22 H 7.458 0.020 1 626 63 63 ASN C C 174.990 0.3 1 627 63 63 ASN CA C 53.916 0.3 1 628 63 63 ASN CB C 38.555 0.3 1 629 63 63 ASN N N 116.776 0.3 1 630 64 64 TYR H H 7.714 0.020 1 631 64 64 TYR HA H 4.551 0.020 1 632 64 64 TYR HB2 H 2.870 0.020 2 633 64 64 TYR HB3 H 3.072 0.020 2 634 64 64 TYR HD1 H 7.079 0.020 1 635 64 64 TYR HD2 H 7.079 0.020 1 636 64 64 TYR HE1 H 6.814 0.020 1 637 64 64 TYR HE2 H 6.814 0.020 1 638 64 64 TYR C C 174.783 0.3 1 639 64 64 TYR CA C 58.467 0.3 1 640 64 64 TYR CB C 38.728 0.3 1 641 64 64 TYR N N 117.732 0.3 1 642 65 65 LEU H H 7.610 0.020 1 643 65 65 LEU HA H 4.510 0.020 1 644 65 65 LEU HB2 H 1.432 0.020 1 645 65 65 LEU HB3 H 1.432 0.020 1 646 65 65 LEU HG H 1.704 0.020 1 647 65 65 LEU HD1 H 0.911 0.020 1 648 65 65 LEU HD2 H 0.911 0.020 1 649 65 65 LEU C C 175.309 0.3 1 650 65 65 LEU CA C 53.033 0.3 1 651 65 65 LEU CB C 42.009 0.3 1 652 65 65 LEU CG C 26.984 0.3 1 653 65 65 LEU CD1 C 25.430 0.3 1 654 65 65 LEU CD2 C 23.617 0.3 1 655 65 65 LEU N N 120.289 0.3 1 656 66 66 PRO HA H 4.437 0.020 1 657 66 66 PRO HB2 H 2.144 0.020 2 658 66 66 PRO HB3 H 2.012 0.020 2 659 66 66 PRO HG2 H 1.819 0.020 1 660 66 66 PRO HG3 H 1.819 0.020 1 661 66 66 PRO HD2 H 3.432 0.020 2 662 66 66 PRO HD3 H 3.753 0.020 2 663 66 66 PRO C C 175.790 0.3 1 664 66 66 PRO CA C 63.086 0.3 1 665 66 66 PRO CB C 30.697 0.3 1 666 66 66 PRO CG C 27.330 0.3 1 667 66 66 PRO CD C 50.089 0.3 1 668 67 67 LEU H H 7.861 0.020 1 669 67 67 LEU HA H 4.289 0.020 1 670 67 67 LEU HB2 H 1.589 0.020 1 671 67 67 LEU HB3 H 1.589 0.020 1 672 67 67 LEU HG H 1.574 0.020 1 673 67 67 LEU HD1 H 0.891 0.020 1 674 67 67 LEU HD2 H 0.891 0.020 1 675 67 67 LEU C C 176.932 0.3 1 676 67 67 LEU CA C 54.969 0.3 1 677 67 67 LEU CB C 42.527 0.3 1 678 67 67 LEU CG C 26.725 0.3 1 679 67 67 LEU CD1 C 24.998 0.3 1 680 67 67 LEU CD2 C 23.444 0.3 1 681 67 67 LEU N N 120.504 0.3 1 682 68 68 LYS H H 8.197 0.020 1 683 68 68 LYS HA H 4.281 0.020 1 684 68 68 LYS HB2 H 1.790 0.020 2 685 68 68 LYS HB3 H 1.716 0.020 2 686 68 68 LYS HG2 H 1.424 0.020 1 687 68 68 LYS HG3 H 1.424 0.020 1 688 68 68 LYS HD2 H 1.576 0.020 1 689 68 68 LYS HD3 H 1.576 0.020 1 690 68 68 LYS C C 176.222 0.3 1 691 68 68 LYS CA C 56.090 0.3 1 692 68 68 LYS CB C 33.115 0.3 1 693 68 68 LYS CG C 24.567 0.3 1 694 68 68 LYS CD C 29.316 0.3 1 695 68 68 LYS CE C 42.009 0.3 1 696 68 68 LYS N N 121.030 0.3 1 697 69 69 LYS H H 8.258 0.020 1 698 69 69 LYS HA H 4.274 0.020 1 699 69 69 LYS HB2 H 1.775 0.020 2 700 69 69 LYS HB3 H 1.705 0.020 2 701 69 69 LYS HG2 H 1.411 0.020 1 702 69 69 LYS HG3 H 1.411 0.020 1 703 69 69 LYS HD2 H 1.575 0.020 1 704 69 69 LYS HD3 H 1.575 0.020 1 705 69 69 LYS HE2 H 2.992 0.020 1 706 69 69 LYS HE3 H 2.992 0.020 1 707 69 69 LYS C C 176.258 0.3 1 708 69 69 LYS CA C 56.192 0.3 1 709 69 69 LYS CB C 33.115 0.3 1 710 69 69 LYS CG C 24.480 0.3 1 711 69 69 LYS CD C 29.143 0.3 1 712 69 69 LYS CE C 42.009 0.3 1 713 69 69 LYS N N 122.852 0.3 1 714 70 70 LYS H H 8.299 0.020 1 715 70 70 LYS HA H 4.259 0.020 1 716 70 70 LYS HB2 H 1.776 0.020 2 717 70 70 LYS HB3 H 1.726 0.020 2 718 70 70 LYS HG2 H 1.411 0.020 1 719 70 70 LYS HG3 H 1.411 0.020 1 720 70 70 LYS HD2 H 1.655 0.020 1 721 70 70 LYS HD3 H 1.655 0.020 1 722 70 70 LYS C C 176.114 0.3 1 723 70 70 LYS CA C 56.293 0.3 1 724 70 70 LYS CB C 33.115 0.3 1 725 70 70 LYS CG C 24.567 0.3 1 726 70 70 LYS CD C 29.316 0.3 1 727 70 70 LYS CE C 42.009 0.3 1 728 70 70 LYS N N 123.240 0.3 1 729 71 71 LYS H H 8.332 0.020 1 730 71 71 LYS HA H 4.269 0.020 1 731 71 71 LYS HB2 H 1.813 0.020 2 732 71 71 LYS HB3 H 1.726 0.020 2 733 71 71 LYS C C 175.241 0.3 1 734 71 71 LYS CA C 56.361 0.3 1 735 71 71 LYS CB C 33.029 0.3 1 736 71 71 LYS CG C 24.567 0.3 1 737 71 71 LYS CD C 29.057 0.3 1 738 71 71 LYS CE C 41.923 0.3 1 739 71 71 LYS N N 123.640 0.3 1 740 72 72 ASP H H 7.965 0.020 1 741 72 72 ASP HA H 4.289 0.020 1 742 72 72 ASP HB2 H 2.595 0.020 1 743 72 72 ASP HB3 H 2.595 0.020 1 744 72 72 ASP CA C 55.071 0.3 1 745 72 72 ASP CB C 41.956 0.3 1 746 72 72 ASP N N 126.551 0.3 1 stop_ save_