data_26716 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone HN, 15N, 13Ca shifts for GB1 in 0%, 10%, 25%, 50% ionic liquid [C4-mim]Br, and KBr ; _BMRB_accession_number 26716 _BMRB_flat_file_name bmr26716.str _Entry_type original _Submission_date 2015-12-07 _Accession_date 2015-12-07 _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 Warner Lisa . . 2 Varga Krisztina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 309 "13C chemical shifts" 280 "15N chemical shifts" 294 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18397 'nanocrystalline GB1 1H, 13C, 15N assignments' stop_ _Original_release_date 2015-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The effects of high concentrations of ionic liquid on GB1 protein structure and dynamics probed by high-resolution magic-angle-spinning NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28717785 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Warner Lisa . . 2 Gjersing Erica . . 3 Follett Shelby E. . 4 Elliott 'K Wade' W. . 5 Dzyuba Sergei V. . 6 Varga Krisztina . . stop_ _Journal_abbreviation 'Biochem. Biophys. Rep.' _Journal_name_full 'Biochemistry and biophysics reports' _Journal_volume 8 _Journal_issue . _Journal_ISSN 2405-5808 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 80 _Year 2016 _Details . loop_ _Keyword GB1 HRMAS [C4-mim]Br 'ionic liquid' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB1 $GB1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 TYR 4 LYS 5 LEU 6 ILE 7 LEU 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 GLU 20 ALA 21 VAL 22 ASP 23 ALA 24 ALA 25 THR 26 ALA 27 GLU 28 LYS 29 VAL 30 PHE 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP 41 GLY 42 GLU 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU 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 $GB1 'Streptococcal bacteria' 1301 Bacteria . Streptococcal bacteria stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $GB1 'recombinant technology' . Escherichia coli . NA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_0%_IL _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 20 % [U-2H] stop_ save_ save_10%_IL _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 20 % [U-2H] '[C4-mim] Br' 10 % 'natural abundance' stop_ save_ save_25%_IL _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 20 % [U-2H] '[C4-mim] Br' 25 % 'natural abundance' stop_ save_ save_50%_IL _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 20 % [U-2H] '[C4-mim] Br' 50 % 'natural abundance' stop_ save_ save_KBr _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 20 % [U-2H] KBr 2.9 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $0%_IL save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $0%_IL 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' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 273 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) not similar to the experimental sample tube' 'magic angle' 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_0%_IL_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $0%_IL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 1 1 MET CA C 54.716 0.000 1 2 2 2 GLN H H 8.353 0.001 1 3 2 2 GLN CA C 56.017 0.015 1 4 2 2 GLN N N 123.688 0.016 1 5 3 3 TYR H H 9.093 0.000 1 6 3 3 TYR CA C 57.263 0.006 1 7 3 3 TYR N N 124.569 0.008 1 8 4 4 LYS H H 9.100 0.001 1 9 4 4 LYS CA C 55.246 0.021 1 10 4 4 LYS N N 122.365 0.000 1 11 5 5 LEU H H 8.611 0.001 1 12 5 5 LEU CA C 52.755 0.009 1 13 5 5 LEU N N 126.427 0.005 1 14 6 6 ILE H H 9.115 0.000 1 15 6 6 ILE CA C 60.353 0.009 1 16 6 6 ILE N N 126.325 0.000 1 17 7 7 LEU H H 8.698 0.001 1 18 7 7 LEU CA C 54.492 0.017 1 19 7 7 LEU N N 125.863 0.025 1 20 8 8 ASN H H 8.911 0.002 1 21 8 8 ASN HD21 H 7.132 0.000 1 22 8 8 ASN HD22 H 6.757 0.000 1 23 8 8 ASN CA C 50.985 0.048 1 24 8 8 ASN N N 126.537 0.006 1 25 8 8 ASN ND2 N 111.286 0.001 1 26 9 9 GLY H H 7.912 0.000 1 27 9 9 GLY CA C 44.864 0.013 1 28 9 9 GLY N N 109.539 0.006 1 29 10 10 LYS H H 9.470 0.000 1 30 10 10 LYS CA C 59.213 0.026 1 31 10 10 LYS N N 121.085 0.007 1 32 11 11 THR H H 8.791 0.001 1 33 11 11 THR CA C 61.938 0.028 1 34 11 11 THR N N 108.631 0.035 1 35 12 12 LEU H H 7.367 0.001 1 36 12 12 LEU CA C 55.251 0.001 1 37 12 12 LEU N N 125.498 0.040 1 38 13 13 LYS H H 8.087 0.000 1 39 13 13 LYS CA C 53.809 0.001 1 40 13 13 LYS N N 123.767 0.004 1 41 14 14 GLY H H 8.420 0.001 1 42 14 14 GLY CA C 45.199 0.017 1 43 14 14 GLY N N 109.338 0.022 1 44 15 15 GLU H H 8.389 0.000 1 45 15 15 GLU CA C 54.725 0.006 1 46 15 15 GLU N N 118.784 0.007 1 47 16 16 THR H H 8.756 0.001 1 48 16 16 THR CA C 60.629 0.017 1 49 16 16 THR N N 116.006 0.015 1 50 17 17 THR H H 8.070 0.002 1 51 17 17 THR CA C 59.958 0.038 1 52 17 17 THR N N 111.953 0.037 1 53 18 18 THR H H 8.981 0.000 1 54 18 18 THR CA C 62.463 0.038 1 55 18 18 THR N N 112.679 0.000 1 56 19 19 GLU H H 7.925 0.000 1 57 19 19 GLU CA C 54.517 0.035 1 58 19 19 GLU N N 126.057 0.006 1 59 20 20 ALA H H 9.308 0.001 1 60 20 20 ALA CA C 50.889 0.011 1 61 20 20 ALA N N 127.428 0.015 1 62 21 21 VAL H H 8.476 0.001 1 63 21 21 VAL CA C 63.640 0.002 1 64 21 21 VAL N N 115.851 0.001 1 65 22 22 ASP H H 7.335 0.001 1 66 22 22 ASP CA C 52.542 0.021 1 67 22 22 ASP N N 115.293 0.017 1 68 23 23 ALA H H 8.266 0.000 1 69 23 23 ALA CA C 54.689 0.033 1 70 23 23 ALA N N 121.476 0.019 1 71 24 24 ALA H H 8.023 0.000 1 72 24 24 ALA CA C 54.826 0.038 1 73 24 24 ALA N N 120.501 0.008 1 74 25 25 THR H H 8.280 0.001 1 75 25 25 THR CA C 66.955 0.007 1 76 25 25 THR N N 116.411 0.008 1 77 26 26 ALA H H 7.164 0.001 1 78 26 26 ALA CA C 54.875 0.024 1 79 26 26 ALA N N 123.677 0.009 1 80 27 27 GLU H H 8.318 0.001 1 81 27 27 GLU CA C 59.779 0.059 1 82 27 27 GLU N N 116.577 0.008 1 83 28 28 LYS H H 6.956 0.000 1 84 28 28 LYS CA C 59.827 0.092 1 85 28 28 LYS N N 116.705 0.006 1 86 29 29 VAL H H 7.310 0.001 1 87 29 29 VAL CA C 66.038 0.031 1 88 29 29 VAL N N 120.642 0.006 1 89 30 30 PHE H H 8.506 0.001 1 90 30 30 PHE CA C 56.538 0.009 1 91 30 30 PHE N N 120.700 0.017 1 92 31 31 LYS H H 9.082 0.001 1 93 31 31 LYS CA C 59.964 0.017 1 94 31 31 LYS N N 122.916 0.019 1 95 32 32 GLN H H 7.419 0.001 1 96 32 32 GLN HE21 H 7.919 0.000 1 97 32 32 GLN HE22 H 6.857 0.000 1 98 32 32 GLN CA C 58.756 0.013 1 99 32 32 GLN N N 119.599 0.010 1 100 32 32 GLN NE2 N 115.191 0.002 1 101 33 33 TYR H H 8.242 0.001 1 102 33 33 TYR CA C 61.957 0.012 1 103 33 33 TYR N N 120.964 0.016 1 104 34 34 ALA H H 9.194 0.000 1 105 34 34 ALA CA C 56.338 0.015 1 106 34 34 ALA N N 122.599 0.012 1 107 35 35 ASN H H 8.282 0.001 1 108 35 35 ASN HD21 H 7.609 0.000 1 109 35 35 ASN HD22 H 6.961 0.000 1 110 35 35 ASN CA C 57.118 0.055 1 111 35 35 ASN N N 117.717 0.012 1 112 35 35 ASN ND2 N 112.087 0.001 1 113 36 36 ASP H H 8.929 0.000 1 114 36 36 ASP CA C 56.998 0.054 1 115 36 36 ASP N N 121.484 0.008 1 116 37 37 ASN H H 7.393 0.000 1 117 37 37 ASN HD21 H 6.649 0.000 1 118 37 37 ASN HD22 H 6.226 0.000 1 119 37 37 ASN CA C 53.829 0.018 1 120 37 37 ASN N N 115.585 0.028 1 121 37 37 ASN ND2 N 114.705 0.001 1 122 38 38 GLY H H 7.811 0.002 1 123 38 38 GLY CA C 46.858 0.040 1 124 38 38 GLY N N 108.148 0.052 1 125 39 39 VAL H H 8.110 0.000 1 126 39 39 VAL CA C 61.963 0.010 1 127 39 39 VAL N N 121.026 0.021 1 128 40 40 ASP H H 8.552 0.001 1 129 40 40 ASP CA C 52.641 0.023 1 130 40 40 ASP N N 127.612 0.009 1 131 41 41 GLY H H 7.774 0.001 1 132 41 41 GLY CA C 45.467 0.026 1 133 41 41 GLY N N 107.064 0.000 1 134 42 42 GLU H H 8.197 0.000 1 135 42 42 GLU CA C 55.582 0.004 1 136 42 42 GLU N N 120.853 0.000 1 137 43 43 TRP H H 9.297 0.001 1 138 43 43 TRP HE1 H 10.503 0.000 1 139 43 43 TRP CA C 57.942 0.004 1 140 43 43 TRP N N 128.436 0.022 1 141 43 43 TRP NE1 N 130.692 0.000 1 142 44 44 THR H H 9.286 0.001 1 143 44 44 THR CA C 60.593 0.018 1 144 44 44 THR N N 114.910 0.015 1 145 45 45 TYR H H 8.545 0.001 1 146 45 45 TYR CA C 56.949 0.002 1 147 45 45 TYR N N 120.827 0.006 1 148 46 46 ASP H H 7.621 0.000 1 149 46 46 ASP CA C 51.886 0.040 1 150 46 46 ASP N N 128.489 0.022 1 151 47 47 ASP H H 8.558 0.000 1 152 47 47 ASP CA C 56.363 0.044 1 153 47 47 ASP N N 124.922 0.000 1 154 48 48 ALA H H 8.319 0.001 1 155 48 48 ALA CA C 55.048 0.035 1 156 48 48 ALA N N 119.890 0.008 1 157 49 49 THR H H 7.011 0.000 1 158 49 49 THR CA C 60.551 0.045 1 159 49 49 THR N N 103.300 0.027 1 160 50 50 LYS H H 7.860 0.000 1 161 50 50 LYS CA C 56.521 0.015 1 162 50 50 LYS N N 123.085 0.010 1 163 51 51 THR H H 7.392 0.001 1 164 51 51 THR CA C 62.290 0.014 1 165 51 51 THR N N 111.300 0.018 1 166 52 52 PHE H H 10.358 0.000 1 167 52 52 PHE CA C 57.272 0.006 1 168 52 52 PHE N N 130.861 0.008 1 169 53 53 THR H H 9.109 0.000 1 170 53 53 THR CA C 61.641 0.009 1 171 53 53 THR N N 117.309 0.008 1 172 54 54 VAL H H 8.173 0.000 1 173 54 54 VAL CA C 58.067 0.001 1 174 54 54 VAL N N 123.584 0.009 1 175 55 55 THR H H 8.346 0.002 1 176 55 55 THR CA C 61.369 0.029 1 177 55 55 THR N N 123.895 0.000 1 178 56 56 GLU H H 7.794 0.000 1 179 56 56 GLU CA C 58.138 0.000 1 180 56 56 GLU N N 133.857 0.043 1 stop_ save_ save_10%_IL_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $0%_IL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 1 1 MET CA C 54.786 0.000 1 2 2 2 GLN H H 8.346 0.001 1 3 2 2 GLN CA C 56.013 0.042 1 4 2 2 GLN N N 123.686 0.007 1 5 3 3 TYR H H 9.089 0.004 1 6 3 3 TYR CA C 57.270 0.019 1 7 3 3 TYR N N 124.252 0.014 1 8 4 4 LYS H H 9.127 0.004 1 9 4 4 LYS CA C 55.230 0.008 1 10 4 4 LYS N N 122.384 0.020 1 11 5 5 LEU H H 8.654 0.003 1 12 5 5 LEU CA C 52.805 0.020 1 13 5 5 LEU N N 126.494 0.015 1 14 6 6 ILE H H 9.124 0.005 1 15 6 6 ILE CA C 60.425 0.000 1 16 6 6 ILE N N 126.343 0.029 1 17 7 7 LEU H H 8.763 0.001 1 18 7 7 LEU CA C 54.531 0.014 1 19 7 7 LEU N N 126.002 0.016 1 20 8 8 ASN H H 8.921 0.002 1 21 8 8 ASN HD21 H 7.163 0.000 1 22 8 8 ASN HD22 H 6.768 0.000 1 23 8 8 ASN CA C 51.094 0.012 1 24 8 8 ASN N N 126.509 0.024 1 25 8 8 ASN ND2 N 111.358 0.002 1 26 9 9 GLY H H 7.889 0.003 1 27 9 9 GLY CA C 44.876 0.009 1 28 9 9 GLY N N 109.603 0.025 1 29 10 10 LYS H H 9.510 0.001 1 30 10 10 LYS CA C 59.203 0.003 1 31 10 10 LYS N N 121.078 0.005 1 32 11 11 THR H H 8.811 0.002 1 33 11 11 THR CA C 61.983 0.030 1 34 11 11 THR N N 108.473 0.020 1 35 12 12 LEU H H 7.369 0.002 1 36 12 12 LEU CA C 55.185 0.020 1 37 12 12 LEU N N 125.252 0.003 1 38 13 13 LYS H H 8.075 0.002 1 39 13 13 LYS CA C 53.858 0.009 1 40 13 13 LYS N N 123.396 0.013 1 41 14 14 GLY H H 8.432 0.003 1 42 14 14 GLY CA C 45.265 0.010 1 43 14 14 GLY N N 109.090 0.024 1 44 15 15 GLU H H 8.408 0.003 1 45 15 15 GLU CA C 54.692 0.017 1 46 15 15 GLU N N 118.746 0.003 1 47 16 16 THR H H 8.821 0.001 1 48 16 16 THR CA C 60.727 0.006 1 49 16 16 THR N N 116.066 0.017 1 50 17 17 THR H H 8.121 0.001 1 51 17 17 THR CA C 59.979 0.011 1 52 17 17 THR N N 112.134 0.028 1 53 18 18 THR H H 8.977 0.003 1 54 18 18 THR CA C 62.357 0.012 1 55 18 18 THR N N 114.269 0.020 1 56 19 19 GLU H H 7.908 0.004 1 57 19 19 GLU CA C 54.603 0.006 1 58 19 19 GLU N N 126.022 0.021 1 59 20 20 ALA H H 9.316 0.001 1 60 20 20 ALA CA C 50.969 0.016 1 61 20 20 ALA N N 127.245 0.018 1 62 21 21 VAL H H 8.500 0.003 1 63 21 21 VAL CA C 63.754 0.022 1 64 21 21 VAL N N 116.163 0.017 1 65 22 22 ASP H H 7.347 0.004 1 66 22 22 ASP CA C 52.621 0.005 1 67 22 22 ASP N N 115.228 0.027 1 68 23 23 ALA H H 8.299 0.002 1 69 23 23 ALA CA C 54.671 0.006 1 70 23 23 ALA N N 121.549 0.020 1 71 24 24 ALA H H 8.068 0.001 1 72 24 24 ALA CA C 54.810 0.009 1 73 24 24 ALA N N 120.795 0.000 1 74 25 25 THR H H 8.315 0.002 1 75 25 25 THR CA C 67.022 0.000 1 76 25 25 THR N N 116.598 0.023 1 77 26 26 ALA H H 7.186 0.001 1 78 26 26 ALA CA C 54.952 0.012 1 79 26 26 ALA N N 123.590 0.000 1 80 27 27 GLU H H 8.267 0.001 1 81 27 27 GLU CA C 59.747 0.009 1 82 27 27 GLU N N 116.610 0.027 1 83 28 28 LYS H H 6.977 0.002 1 84 28 28 LYS CA C 59.829 0.033 1 85 28 28 LYS N N 116.791 0.017 1 86 29 29 VAL H H 7.402 0.001 1 87 29 29 VAL CA C 66.042 0.010 1 88 29 29 VAL N N 120.387 0.025 1 89 30 30 PHE H H 8.542 0.002 1 90 30 30 PHE CA C 56.672 0.024 1 91 30 30 PHE N N 120.552 0.024 1 92 31 31 LYS H H 9.058 0.004 1 93 31 31 LYS CA C 60.048 0.016 1 94 31 31 LYS N N 122.770 0.024 1 95 32 32 GLN H H 7.494 0.001 1 96 32 32 GLN HE21 H 7.934 0.000 1 97 32 32 GLN HE22 H 6.846 0.000 1 98 32 32 GLN CA C 58.846 0.008 1 99 32 32 GLN N N 119.555 0.021 1 100 32 32 GLN NE2 N 115.095 0.006 1 101 33 33 TYR H H 8.228 0.001 1 102 33 33 TYR CA C 61.841 0.023 1 103 33 33 TYR N N 120.806 0.029 1 104 34 34 ALA H H 9.190 0.002 1 105 34 34 ALA CA C 56.354 0.009 1 106 34 34 ALA N N 122.666 0.031 1 107 35 35 ASN H H 8.340 0.002 1 108 35 35 ASN HD21 H 7.646 0.000 1 109 35 35 ASN HD22 H 6.979 0.000 1 110 35 35 ASN CA C 57.081 0.000 1 111 35 35 ASN N N 117.768 0.017 1 112 35 35 ASN ND2 N 112.008 0.005 1 113 36 36 ASP H H 8.936 0.002 1 114 36 36 ASP CA C 57.036 0.003 1 115 36 36 ASP N N 121.479 0.000 1 116 37 37 ASN H H 7.388 0.003 1 117 37 37 ASN HD21 H 6.649 0.000 1 118 37 37 ASN HD22 H 6.226 0.000 1 119 37 37 ASN CA C 53.856 0.015 1 120 37 37 ASN N N 115.292 0.010 1 121 37 37 ASN ND2 N 114.705 0.001 1 122 38 38 GLY H H 7.841 0.004 1 123 38 38 GLY CA C 46.830 0.021 1 124 38 38 GLY N N 107.910 0.018 1 125 39 39 VAL H H 8.129 0.002 1 126 39 39 VAL CA C 62.001 0.004 1 127 39 39 VAL N N 121.213 0.029 1 128 40 40 ASP H H 8.605 0.001 1 129 40 40 ASP CA C 52.799 0.016 1 130 40 40 ASP N N 127.784 0.025 1 131 41 41 GLY H H 7.779 0.004 1 132 41 41 GLY CA C 45.453 0.009 1 133 41 41 GLY N N 107.100 0.028 1 134 42 42 GLU H H 8.244 0.004 1 135 42 42 GLU CA C 55.624 0.002 1 136 42 42 GLU N N 120.915 0.015 1 137 43 43 TRP H H 9.315 0.001 1 138 43 43 TRP HE1 H 10.530 0.000 1 139 43 43 TRP CA C 57.912 0.011 1 140 43 43 TRP N N 128.538 0.012 1 141 43 43 TRP NE1 N 130.812 0.000 1 142 44 44 THR H H 9.295 0.000 1 143 44 44 THR CA C 60.582 0.006 1 144 44 44 THR N N 114.378 0.004 1 145 45 45 TYR H H 8.588 0.002 1 146 45 45 TYR CA C 56.987 0.001 1 147 45 45 TYR N N 120.808 0.018 1 148 46 46 ASP H H 7.646 0.005 1 149 46 46 ASP CA C 51.904 0.005 1 150 46 46 ASP N N 128.456 0.005 1 151 47 47 ASP H H 8.566 0.003 1 152 47 47 ASP CA C 56.355 0.000 1 153 47 47 ASP N N 125.009 0.030 1 154 48 48 ALA H H 8.327 0.001 1 155 48 48 ALA CA C 55.129 0.004 1 156 48 48 ALA N N 119.930 0.014 1 157 49 49 THR H H 7.029 0.001 1 158 49 49 THR CA C 60.538 0.000 1 159 49 49 THR N N 103.367 0.110 1 160 50 50 LYS H H 7.871 0.004 1 161 50 50 LYS CA C 56.628 0.047 1 162 50 50 LYS N N 123.057 0.041 1 163 51 51 THR H H 7.399 0.003 1 164 51 51 THR CA C 62.376 0.018 1 165 51 51 THR N N 111.242 0.065 1 166 52 52 PHE H H 10.379 0.005 1 167 52 52 PHE CA C 57.221 0.026 1 168 52 52 PHE N N 130.827 0.012 1 169 53 53 THR H H 9.079 0.004 1 170 53 53 THR CA C 61.598 0.012 1 171 53 53 THR N N 117.136 0.005 1 172 54 54 VAL H H 8.172 0.003 1 173 54 54 VAL CA C 58.103 0.016 1 174 54 54 VAL N N 123.303 0.020 1 175 55 55 THR H H 8.352 0.002 1 176 55 55 THR CA C 61.420 0.007 1 177 55 55 THR N N 123.938 0.033 1 178 56 56 GLU H H 7.788 0.004 1 179 56 56 GLU CA C 58.293 0.000 1 180 56 56 GLU N N 134.017 0.000 1 stop_ save_ save_25%_IL_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $0%_IL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 1 1 MET CA C 54.791 0.000 1 2 2 2 GLN H H 8.366 0.001 1 3 2 2 GLN CA C 56.067 0.006 1 4 2 2 GLN N N 123.903 0.007 1 5 3 3 TYR H H 9.117 0.001 1 6 3 3 TYR CA C 57.391 0.005 1 7 3 3 TYR N N 123.590 0.016 1 8 4 4 LYS H H 9.234 0.001 1 9 4 4 LYS CA C 55.270 0.043 1 10 4 4 LYS N N 122.461 0.023 1 11 5 5 LEU H H 8.771 0.001 1 12 5 5 LEU CA C 52.961 0.004 1 13 5 5 LEU N N 126.475 0.000 1 14 6 6 ILE H H 9.190 0.002 1 15 6 6 ILE CA C 60.516 0.029 1 16 6 6 ILE N N 126.310 0.014 1 17 7 7 LEU H H 8.896 0.002 1 18 7 7 LEU CA C 54.564 0.019 1 19 7 7 LEU N N 126.381 0.000 1 20 8 8 ASN H H 8.978 0.001 1 21 8 8 ASN HD21 H 7.279 0.000 1 22 8 8 ASN HD22 H 6.851 0.000 1 23 8 8 ASN CA C 51.160 0.021 1 24 8 8 ASN N N 126.312 0.001 1 25 8 8 ASN ND2 N 111.509 0.004 1 26 9 9 GLY H H 7.918 0.001 1 27 9 9 GLY CA C 44.915 0.007 1 28 9 9 GLY N N 109.559 0.009 1 29 10 10 LYS H H 9.557 0.001 1 30 10 10 LYS CA C 59.193 0.008 1 31 10 10 LYS N N 120.922 0.003 1 32 11 11 THR H H 8.848 0.002 1 33 11 11 THR CA C 62.082 0.005 1 34 11 11 THR N N 108.311 0.020 1 35 12 12 LEU H H 7.412 0.000 1 36 12 12 LEU CA C 55.155 0.010 1 37 12 12 LEU N N 124.851 0.000 1 38 13 13 LYS H H 8.113 0.001 1 39 13 13 LYS CA C 53.961 0.001 1 40 13 13 LYS N N 123.028 0.007 1 41 14 14 GLY H H 8.506 0.001 1 42 14 14 GLY CA C 45.469 0.007 1 43 14 14 GLY N N 108.655 0.024 1 44 15 15 GLU H H 8.488 0.001 1 45 15 15 GLU CA C 54.704 0.033 1 46 15 15 GLU N N 118.891 0.000 1 47 16 16 THR H H 8.943 0.001 1 48 16 16 THR CA C 60.904 0.024 1 49 16 16 THR N N 116.201 0.015 1 50 17 17 THR H H 8.256 0.000 1 51 17 17 THR CA C 60.077 0.014 1 52 17 17 THR N N 112.555 0.020 1 53 18 18 THR H H 9.007 0.001 1 54 18 18 THR CA C 62.304 0.012 1 55 18 18 THR N N 113.439 0.015 1 56 19 19 GLU H H 7.923 0.001 1 57 19 19 GLU CA C 54.764 0.003 1 58 19 19 GLU N N 125.906 0.023 1 59 20 20 ALA H H 9.360 0.001 1 60 20 20 ALA CA C 51.146 0.001 1 61 20 20 ALA N N 126.785 0.021 1 62 21 21 VAL H H 8.599 0.001 1 63 21 21 VAL CA C 63.899 0.004 1 64 21 21 VAL N N 116.714 0.007 1 65 22 22 ASP H H 7.404 0.004 1 66 22 22 ASP CA C 52.762 0.005 1 67 22 22 ASP N N 115.024 0.000 1 68 23 23 ALA H H 8.365 0.000 1 69 23 23 ALA CA C 54.729 0.006 1 70 23 23 ALA N N 121.847 0.021 1 71 24 24 ALA H H 8.176 0.001 1 72 24 24 ALA CA C 67.022 0.000 1 73 24 24 ALA N N 121.089 0.000 1 74 25 25 THR H H 8.437 0.018 1 75 25 25 THR CA C 67.253 0.000 1 76 25 25 THR N N 116.695 0.170 1 77 26 26 ALA H H 7.291 0.003 1 78 26 26 ALA CA C 55.086 0.060 1 79 26 26 ALA N N 123.506 0.000 1 80 27 27 GLU H H 8.274 0.001 1 81 27 27 GLU CA C 59.745 0.030 1 82 27 27 GLU N N 116.467 0.014 1 83 28 28 LYS H H 7.068 0.001 1 84 28 28 LYS CA C 59.797 0.052 1 85 28 28 LYS N N 116.950 0.000 1 86 29 29 VAL H H 7.578 0.002 1 87 29 29 VAL CA C 66.100 0.004 1 88 29 29 VAL N N 119.980 0.017 1 89 30 30 PHE H H 8.636 0.001 1 90 30 30 PHE CA C 57.015 0.036 1 91 30 30 PHE N N 120.288 0.024 1 92 31 31 LYS H H 9.074 0.002 1 93 31 31 LYS CA C 60.258 0.011 1 94 31 31 LYS N N 122.487 0.024 1 95 32 32 GLN H H 7.664 0.000 1 96 32 32 GLN HE21 H 8.019 0.000 1 97 32 32 GLN HE22 H 6.874 0.000 1 98 32 32 GLN CA C 58.977 0.047 1 99 32 32 GLN N N 119.637 0.009 1 100 32 32 GLN NE2 N 114.977 0.001 1 101 33 33 TYR H H 8.248 0.000 1 102 33 33 TYR CA C 61.745 0.013 1 103 33 33 TYR N N 120.496 0.018 1 104 34 34 ALA H H 9.243 0.001 1 105 34 34 ALA CA C 56.377 0.000 1 106 34 34 ALA N N 122.650 0.038 1 107 35 35 ASN H H 8.500 0.001 1 108 35 35 ASN HD21 H 7.761 0.000 1 109 35 35 ASN HD22 H 7.064 0.000 1 110 35 35 ASN CA C 57.133 0.001 1 111 35 35 ASN N N 117.919 0.016 1 112 35 35 ASN ND2 N 112.047 0.013 1 113 36 36 ASP H H 8.976 0.000 1 114 36 36 ASP CA C 57.281 0.031 1 115 36 36 ASP N N 121.480 0.000 1 116 37 37 ASN H H 7.414 0.000 1 117 37 37 ASN HD21 H 6.647 0.000 1 118 37 37 ASN HD22 H 6.226 0.000 1 119 37 37 ASN CA C 53.969 0.013 1 120 37 37 ASN N N 115.063 0.005 1 121 37 37 ASN ND2 N 114.200 0.034 1 122 38 38 GLY H H 7.935 0.000 1 123 38 38 GLY CA C 46.868 0.007 1 124 38 38 GLY N N 107.625 0.014 1 125 39 39 VAL H H 8.220 0.002 1 126 39 39 VAL CA C 62.091 0.001 1 127 39 39 VAL N N 121.394 0.014 1 128 40 40 ASP H H 8.696 0.002 1 129 40 40 ASP CA C 52.926 0.010 1 130 40 40 ASP N N 127.771 0.007 1 131 41 41 GLY H H 7.885 0.001 1 132 41 41 GLY CA C 45.496 0.005 1 133 41 41 GLY N N 107.093 0.011 1 134 42 42 GLU H H 8.355 0.003 1 135 42 42 GLU CA C 55.629 0.022 1 136 42 42 GLU N N 120.723 0.020 1 137 43 43 TRP H H 9.367 0.003 1 138 43 43 TRP HE1 H 10.613 0.000 1 139 43 43 TRP CA C 57.979 0.038 1 140 43 43 TRP N N 128.666 0.019 1 141 43 43 TRP NE1 N 130.986 0.000 1 142 44 44 THR H H 9.338 0.001 1 143 44 44 THR CA C 60.634 0.002 1 144 44 44 THR N N 113.712 0.019 1 145 45 45 TYR H H 8.684 0.002 1 146 45 45 TYR CA C 57.095 0.029 1 147 45 45 TYR N N 120.892 0.014 1 148 46 46 ASP H H 7.702 0.002 1 149 46 46 ASP CA C 51.996 0.002 1 150 46 46 ASP N N 128.354 0.000 1 151 47 47 ASP H H 8.636 0.000 1 152 47 47 ASP CA C 56.426 0.011 1 153 47 47 ASP N N 125.079 0.010 1 154 48 48 ALA H H 8.384 0.001 1 155 48 48 ALA CA C 55.163 0.027 1 156 48 48 ALA N N 119.877 0.009 1 157 49 49 THR H H 7.104 0.003 1 158 49 49 THR CA C 60.543 0.055 1 159 49 49 THR N N 103.217 0.033 1 160 50 50 LYS H H 7.928 0.001 1 161 50 50 LYS CA C 56.607 0.019 1 162 50 50 LYS N N 122.787 0.045 1 163 51 51 THR H H 7.473 0.003 1 164 51 51 THR CA C 62.517 0.004 1 165 51 51 THR N N 111.335 0.042 1 166 52 52 PHE H H 10.435 0.003 1 167 52 52 PHE CA C 57.237 0.016 1 168 52 52 PHE N N 130.675 0.021 1 169 53 53 THR H H 9.096 0.003 1 170 53 53 THR CA C 61.585 0.037 1 171 53 53 THR N N 116.934 0.011 1 172 54 54 VAL H H 8.232 0.003 1 173 54 54 VAL CA C 58.189 0.035 1 174 54 54 VAL N N 123.015 0.008 1 175 55 55 THR H H 8.402 0.001 1 176 55 55 THR CA C 61.472 0.023 1 177 55 55 THR N N 123.952 0.005 1 178 56 56 GLU H H 7.830 0.001 1 179 56 56 GLU CA C 58.262 0.000 1 180 56 56 GLU N N 133.466 0.022 1 stop_ save_ save_50%_IL_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $0%_IL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 1 1 MET CA C 54.954 0.000 1 2 2 2 GLN H H 8.509 0.000 1 3 2 2 GLN CA C 56.136 0.030 1 4 2 2 GLN N N 124.425 0.030 1 5 3 3 TYR H H 9.236 0.003 1 6 3 3 TYR CA C 57.501 0.000 1 7 3 3 TYR N N 122.668 0.019 1 8 4 4 LYS H H 9.473 0.000 1 9 4 4 LYS CA C 55.451 0.010 1 10 4 4 LYS N N 122.453 0.000 1 11 5 5 LEU H H 8.983 0.002 1 12 5 5 LEU CA C 53.343 0.000 1 13 5 5 LEU N N 126.471 0.031 1 14 6 6 ILE H H 9.354 0.001 1 15 6 6 ILE CA C 60.689 0.038 1 16 6 6 ILE N N 126.160 0.064 1 17 7 7 LEU H H 9.145 0.000 1 18 7 7 LEU CA C 54.715 0.099 1 19 7 7 LEU N N 127.074 0.005 1 20 8 8 ASN H H 9.146 0.002 1 21 8 8 ASN HD21 H 7.553 0.000 1 22 8 8 ASN HD22 H 7.084 0.000 1 23 8 8 ASN CA C 51.394 0.055 1 24 8 8 ASN N N 126.008 0.023 1 25 8 8 ASN ND2 N 111.922 0.006 1 26 9 9 GLY H H 8.091 0.010 1 27 9 9 GLY CA C 45.028 0.004 1 28 9 9 GLY N N 109.500 0.030 1 29 10 10 LYS H H 9.716 0.002 1 30 10 10 LYS CA C 59.252 0.005 1 31 10 10 LYS N N 120.781 0.024 1 32 11 11 THR H H 8.955 0.004 1 33 11 11 THR CA C 62.208 0.006 1 34 11 11 THR N N 108.045 0.052 1 35 12 12 LEU H H 7.533 0.006 1 36 12 12 LEU CA C 55.336 0.006 1 37 12 12 LEU N N 124.078 0.039 1 38 13 13 LYS H H 8.267 0.001 1 39 13 13 LYS CA C 54.064 0.010 1 40 13 13 LYS N N 122.772 0.045 1 41 14 14 GLY H H 8.704 0.003 1 42 14 14 GLY CA C 45.874 0.006 1 43 14 14 GLY N N 107.969 0.031 1 44 15 15 GLU H H 8.712 0.004 1 45 15 15 GLU CA C 54.655 0.000 1 46 15 15 GLU N N 119.431 0.007 1 47 16 16 THR H H 9.119 0.002 1 48 16 16 THR CA C 60.984 0.024 1 49 16 16 THR N N 116.224 0.000 1 50 17 17 THR H H 8.494 0.002 1 51 17 17 THR CA C 60.292 0.000 1 52 17 17 THR N N 113.005 0.025 1 53 18 18 THR H H 9.131 0.000 1 54 18 18 THR CA C 62.373 0.020 1 55 18 18 THR N N 112.716 0.037 1 56 19 19 GLU H H 8.073 0.003 1 57 19 19 GLU CA C 55.057 0.078 1 58 19 19 GLU N N 126.052 0.023 1 59 20 20 ALA H H 9.489 0.001 1 60 20 20 ALA CA C 51.424 0.018 1 61 20 20 ALA N N 125.909 0.030 1 62 21 21 VAL H H 8.870 0.000 1 63 21 21 VAL CA C 64.189 0.000 1 64 21 21 VAL N N 117.804 0.021 1 65 22 22 ASP H H 7.582 0.000 1 66 22 22 ASP CA C 52.993 0.000 1 67 22 22 ASP N N 114.991 0.000 1 68 23 23 ALA H H 8.557 0.000 1 69 23 23 ALA CA C 54.982 0.055 1 70 23 23 ALA N N 122.462 0.022 1 71 24 24 ALA H H 8.402 0.000 1 72 24 24 ALA CA C 55.062 0.006 1 73 24 24 ALA N N 121.347 0.000 1 74 25 25 THR H H 8.655 0.001 1 75 25 25 THR CA C 67.687 0.000 1 76 25 25 THR N N 117.073 0.021 1 77 26 26 ALA H H 7.505 0.004 1 78 26 26 ALA CA C 55.347 0.000 1 79 26 26 ALA N N 123.501 0.010 1 80 27 27 GLU H H 8.444 0.000 1 81 27 27 GLU CA C 59.870 0.003 1 82 27 27 GLU N N 116.486 0.000 1 83 28 28 LYS H H 7.289 0.000 1 84 28 28 LYS CA C 59.901 0.045 1 85 28 28 LYS N N 117.156 0.005 1 86 29 29 VAL H H 7.834 0.000 1 87 29 29 VAL CA C 66.309 0.000 1 88 29 29 VAL N N 119.742 0.099 1 89 30 30 PHE H H 8.829 0.000 1 90 30 30 PHE CA C 57.578 0.077 1 91 30 30 PHE N N 119.825 0.015 1 92 31 31 LYS H H 9.194 0.002 1 93 31 31 LYS CA C 60.442 0.074 1 94 31 31 LYS N N 122.300 0.027 1 95 32 32 GLN H H 7.947 0.003 1 96 32 32 GLN CA C 59.376 0.044 1 97 32 32 GLN N N 119.743 0.032 1 98 33 33 TYR H H 8.430 0.001 1 99 33 33 TYR CA C 61.777 0.000 1 100 33 33 TYR N N 120.299 0.084 1 101 34 34 ALA H H 9.414 0.000 1 102 34 34 ALA CA C 56.533 0.027 1 103 34 34 ALA N N 122.679 0.000 1 104 35 35 ASN H H 8.767 0.002 1 105 35 35 ASN HD21 H 7.997 0.000 1 106 35 35 ASN HD22 H 7.305 0.000 1 107 35 35 ASN CA C 57.341 0.003 1 108 35 35 ASN N N 118.198 0.022 1 109 35 35 ASN ND2 N 112.208 0.002 1 110 36 36 ASP H H 9.124 0.002 1 111 36 36 ASP CA C 57.399 0.018 1 112 36 36 ASP N N 121.365 0.000 1 113 37 37 ASN H H 7.565 0.001 1 114 37 37 ASN HD21 H 6.751 0.000 1 115 37 37 ASN HD22 H 6.174 0.000 1 116 37 37 ASN CA C 54.115 0.000 1 117 37 37 ASN N N 114.744 0.114 1 118 37 37 ASN ND2 N 114.175 0.013 1 119 38 38 GLY H H 8.153 0.002 1 120 38 38 GLY CA C 47.023 0.001 1 121 38 38 GLY N N 107.321 0.000 1 122 39 39 VAL H H 8.430 0.007 1 123 39 39 VAL CA C 62.210 0.028 1 124 39 39 VAL N N 121.468 0.017 1 125 40 40 ASP H H 8.861 0.001 1 126 40 40 ASP CA C 53.075 0.017 1 127 40 40 ASP N N 127.523 0.006 1 128 41 41 GLY H H 8.150 0.003 1 129 41 41 GLY CA C 45.653 0.009 1 130 41 41 GLY N N 107.153 0.016 1 131 42 42 GLU H H 8.602 0.003 1 132 42 42 GLU CA C 55.644 0.000 1 133 42 42 GLU N N 120.500 0.014 1 134 43 43 TRP H H 9.551 0.001 1 135 43 43 TRP HE1 H 10.829 0.000 1 136 43 43 TRP CA C 58.147 0.037 1 137 43 43 TRP N N 129.181 0.024 1 138 43 43 TRP NE1 N 131.301 0.000 1 139 44 44 THR H H 9.455 0.004 1 140 44 44 THR CA C 60.795 0.028 1 141 44 44 THR N N 112.746 0.025 1 142 45 45 TYR H H 8.883 0.003 1 143 45 45 TYR CA C 57.424 0.000 1 144 45 45 TYR N N 121.155 0.029 1 145 46 46 ASP H H 7.855 0.006 1 146 46 46 ASP CA C 52.184 0.081 1 147 46 46 ASP N N 128.184 0.023 1 148 47 47 ASP H H 8.836 0.002 1 149 47 47 ASP CA C 56.595 0.010 1 150 47 47 ASP N N 125.275 0.056 1 151 48 48 ALA H H 8.543 0.001 1 152 48 48 ALA CA C 55.369 0.000 1 153 48 48 ALA N N 119.716 0.017 1 154 49 49 THR H H 7.290 0.000 1 155 49 49 THR CA C 60.726 0.063 1 156 49 49 THR N N 102.866 0.010 1 157 50 50 LYS H H 8.090 0.004 1 158 50 50 LYS CA C 56.452 0.000 1 159 50 50 LYS N N 122.324 0.041 1 160 51 51 THR H H 7.681 0.000 1 161 51 51 THR CA C 62.797 0.000 1 162 51 51 THR N N 111.584 0.021 1 163 52 52 PHE H H 10.571 0.000 1 164 52 52 PHE CA C 57.464 0.088 1 165 52 52 PHE N N 130.345 0.043 1 166 53 53 THR H H 9.199 0.009 1 167 53 53 THR CA C 61.608 0.000 1 168 53 53 THR N N 116.552 0.140 1 169 54 54 VAL H H 8.400 0.000 1 170 54 54 VAL CA C 58.401 0.028 1 171 54 54 VAL N N 122.654 0.000 1 172 55 55 THR H H 8.581 0.002 1 173 55 55 THR CA C 61.600 0.029 1 174 55 55 THR N N 124.067 0.037 1 175 56 56 GLU H H 7.968 0.004 1 176 56 56 GLU CA C 58.336 0.000 1 177 56 56 GLU N N 132.965 0.011 1 stop_ save_ save_KBr_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $0%_IL stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 1 1 MET CA C 55.182 0.000 1 2 2 2 GLN H H 8.486 0.000 1 3 2 2 GLN CA C 56.175 0.000 1 4 2 2 GLN N N 124.045 0.010 1 5 3 3 TYR H H 9.286 0.002 1 6 3 3 TYR CA C 57.450 0.000 1 7 3 3 TYR N N 124.761 0.015 1 8 4 4 LYS H H 9.260 0.003 1 9 4 4 LYS CA C 55.515 0.000 1 10 4 4 LYS N N 122.343 0.008 1 11 5 5 LEU H H 8.821 0.002 1 12 5 5 LEU CA C 53.032 0.000 1 13 5 5 LEU N N 126.330 0.009 1 14 6 6 ILE H H 9.279 0.002 1 15 6 6 ILE CA C 60.451 0.000 1 16 6 6 ILE N N 126.496 0.028 1 17 7 7 LEU H H 8.853 0.002 1 18 7 7 LEU CA C 54.648 0.000 1 19 7 7 LEU N N 126.002 0.020 1 20 8 8 ASN H H 9.075 0.002 1 21 8 8 ASN CA C 51.493 0.000 1 22 8 8 ASN N N 126.109 0.013 1 23 9 9 GLY H H 8.125 0.002 1 24 9 9 GLY CA C 45.070 0.000 1 25 9 9 GLY N N 109.667 0.015 1 26 10 10 LYS H H 9.446 0.001 1 27 10 10 LYS CA C 59.293 0.000 1 28 10 10 LYS N N 121.263 0.012 1 29 11 11 THR H H 8.854 0.000 1 30 11 11 THR CA C 62.133 0.000 1 31 11 11 THR N N 108.840 0.012 1 32 12 12 LEU H H 7.470 0.002 1 33 12 12 LEU CA C 55.599 0.016 1 34 12 12 LEU N N 124.837 0.011 1 35 13 13 LYS H H 8.280 0.001 1 36 13 13 LYS CA C 54.345 0.010 1 37 13 13 LYS N N 124.461 0.060 1 38 14 14 GLY H H 8.585 0.000 1 39 14 14 GLY CA C 45.664 0.000 1 40 14 14 GLY N N 109.855 0.012 1 41 15 15 GLU H H 8.470 0.001 1 42 15 15 GLU CA C 54.941 0.003 1 43 15 15 GLU N N 119.561 0.034 1 44 16 16 THR H H 8.914 0.000 1 45 16 16 THR CA C 60.875 0.005 1 46 16 16 THR N N 116.305 0.017 1 47 17 17 THR H H 8.252 0.001 1 48 17 17 THR CA C 60.155 0.010 1 49 17 17 THR N N 112.359 0.028 1 50 18 18 THR H H 9.154 0.000 1 51 18 18 THR CA C 62.708 0.034 1 52 18 18 THR N N 114.863 0.049 1 53 19 19 GLU H H 8.084 0.000 1 54 19 19 GLU CA C 54.842 0.013 1 55 19 19 GLU N N 126.133 0.028 1 56 20 20 ALA H H 9.451 0.001 1 57 20 20 ALA CA C 51.286 0.008 1 58 20 20 ALA N N 126.774 0.077 1 59 21 21 VAL H H 8.514 0.000 1 60 21 21 VAL CA C 63.827 0.034 1 61 21 21 VAL N N 116.259 0.029 1 62 22 22 ASP H H 7.516 0.002 1 63 22 22 ASP CA C 52.878 0.014 1 64 22 22 ASP N N 115.346 0.015 1 65 23 23 ALA H H 8.353 0.000 1 66 23 23 ALA CA C 54.921 0.017 1 67 23 23 ALA N N 122.085 0.011 1 68 24 24 ALA H H 8.174 0.001 1 69 24 24 ALA CA C 55.091 0.006 1 70 24 24 ALA N N 120.939 0.000 1 71 25 25 THR H H 8.466 0.002 1 72 25 25 THR CA C 67.177 0.053 1 73 25 25 THR N N 116.630 0.019 1 74 26 26 ALA H H 7.372 0.001 1 75 26 26 ALA CA C 55.154 0.017 1 76 26 26 ALA N N 123.645 0.035 1 77 27 27 GLU H H 8.470 0.002 1 78 27 27 GLU CA C 59.941 0.001 1 79 27 27 GLU N N 116.512 0.112 1 80 28 28 LYS H H 7.166 0.000 1 81 28 28 LYS CA C 60.011 0.005 1 82 28 28 LYS N N 117.330 0.000 1 83 29 29 VAL H H 7.525 0.001 1 84 29 29 VAL CA C 66.248 0.011 1 85 29 29 VAL N N 120.733 0.037 1 86 30 30 PHE H H 8.694 0.001 1 87 30 30 PHE CA C 56.814 0.037 1 88 30 30 PHE N N 120.985 0.148 1 89 31 31 LYS H H 9.276 0.000 1 90 31 31 LYS CA C 60.284 0.002 1 91 31 31 LYS N N 123.440 0.006 1 92 32 32 GLN H H 7.681 0.001 1 93 32 32 GLN CA C 59.109 0.017 1 94 32 32 GLN N N 119.860 0.012 1 95 33 33 TYR H H 8.405 0.001 1 96 33 33 TYR CA C 62.153 0.005 1 97 33 33 TYR N N 121.467 0.007 1 98 34 34 ALA H H 9.419 0.000 1 99 34 34 ALA CA C 56.489 0.008 1 100 34 34 ALA N N 123.002 0.096 1 101 35 35 ASN H H 8.542 0.000 1 102 35 35 ASN CA C 57.187 0.051 1 103 35 35 ASN N N 117.958 0.042 1 104 36 36 ASP H H 8.997 0.000 1 105 36 36 ASP CA C 57.082 0.029 1 106 36 36 ASP N N 121.523 0.000 1 107 37 37 ASN H H 7.577 0.000 1 108 37 37 ASN CA C 54.045 0.010 1 109 37 37 ASN N N 115.457 0.009 1 110 38 38 GLY H H 7.981 0.001 1 111 38 38 GLY CA C 47.302 0.003 1 112 38 38 GLY N N 108.654 0.013 1 113 39 39 VAL H H 8.278 0.001 1 114 39 39 VAL CA C 62.126 0.008 1 115 39 39 VAL N N 121.163 0.011 1 116 40 40 ASP H H 8.777 0.000 1 117 40 40 ASP CA C 52.921 0.018 1 118 40 40 ASP N N 127.999 0.050 1 119 41 41 GLY H H 7.944 0.001 1 120 41 41 GLY CA C 45.658 0.014 1 121 41 41 GLY N N 107.767 0.035 1 122 42 42 GLU H H 8.398 0.001 1 123 42 42 GLU CA C 55.583 0.004 1 124 42 42 GLU N N 120.525 0.000 1 125 43 43 TRP H H 9.387 0.002 1 126 43 43 TRP CA C 58.326 0.008 1 127 43 43 TRP N N 128.515 0.018 1 128 44 44 THR H H 9.399 0.000 1 129 44 44 THR CA C 60.886 0.006 1 130 44 44 THR N N 115.252 0.008 1 131 45 45 TYR H H 8.678 0.001 1 132 45 45 TYR CA C 57.013 0.020 1 133 45 45 TYR N N 121.826 0.091 1 134 46 46 ASP H H 7.825 0.001 1 135 46 46 ASP CA C 52.055 0.015 1 136 46 46 ASP N N 128.466 0.007 1 137 47 47 ASP H H 8.666 0.000 1 138 47 47 ASP CA C 56.490 0.015 1 139 47 47 ASP N N 124.924 0.021 1 140 48 48 ALA H H 8.421 0.001 1 141 48 48 ALA CA C 55.207 0.089 1 142 48 48 ALA N N 120.453 0.024 1 143 49 49 THR H H 7.168 0.002 1 144 49 49 THR CA C 60.589 0.058 1 145 49 49 THR N N 103.504 0.016 1 146 50 50 LYS H H 8.031 0.003 1 147 50 50 LYS CA C 57.087 0.058 1 148 50 50 LYS N N 122.999 0.075 1 149 51 51 THR H H 7.534 0.004 1 150 51 51 THR CA C 62.406 0.010 1 151 51 51 THR N N 111.515 0.066 1 152 52 52 PHE H H 10.527 0.000 1 153 52 52 PHE CA C 57.549 0.017 1 154 52 52 PHE N N 130.752 0.000 1 155 53 53 THR H H 9.278 0.004 1 156 53 53 THR CA C 61.807 0.004 1 157 53 53 THR N N 117.481 0.006 1 158 54 54 VAL H H 8.426 0.000 1 159 54 54 VAL CA C 58.406 0.002 1 160 54 54 VAL N N 124.173 0.002 1 161 55 55 THR H H 8.561 0.002 1 162 55 55 THR CA C 61.433 0.012 1 163 55 55 THR N N 123.599 0.030 1 164 56 56 GLU H H 8.097 0.000 1 165 56 56 GLU CA C 58.393 0.000 1 166 56 56 GLU N N 133.479 0.040 1 stop_ save_