data_18141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the novel conotoxin im23a from Conus imperialis ; _BMRB_accession_number 18141 _BMRB_flat_file_name bmr18141.str _Entry_type original _Submission_date 2011-12-15 _Accession_date 2011-12-15 _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 Khoo Keith K. . 2 Galea Charles A. . 3 Boonyalai Nonlawat . . 4 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 253 "13C chemical shifts" 29 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-10 update BMRB 'update entry citation' 2012-03-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Helical Conotoxin from Conus imperialis Has a Novel Cysteine Framework and Defines a New Superfamily.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22399292 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ye Mingyu . . 2 Khoo Keith K. . 3 Xu Shaoqiong . . 4 Zhou Mi . . 5 Boonyalai Nonlawat . . 6 Perugini Matthew A. . 7 Shao Xiaoxia . . 8 Chi Chengwu . . 9 Galea Charles A. . 10 Wang Chunguang . . 11 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14973 _Page_last 14983 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'novel conotoxin im23a from Conus imperialis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'novel conotoxin im23a' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4834.591 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; IPYCGQTGAECYSWCIKQDL SKDWCCDFVKDIRMNPPADK CP ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 PRO 3 TYR 4 CYS 5 GLY 6 GLN 7 THR 8 GLY 9 ALA 10 GLU 11 CYS 12 TYR 13 SER 14 TRP 15 CYS 16 ILE 17 LYS 18 GLN 19 ASP 20 LEU 21 SER 22 LYS 23 ASP 24 TRP 25 CYS 26 CYS 27 ASP 28 PHE 29 VAL 30 LYS 31 ASP 32 ILE 33 ARG 34 MET 35 ASN 36 PRO 37 PRO 38 ALA 39 ASP 40 LYS 41 CYS 42 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LMZ "Solution Nmr Structure Of The Novel Conotoxin Im23a From Conus Imperialis" 100.00 42 100.00 100.00 8.62e-22 GB ACQ65998 "conotoxin im23a precursor [Conus imperialis]" 100.00 72 100.00 100.00 2.43e-23 GB AFE82855 "conotoxin mr23a precursor, partial [Conus marmoreus]" 100.00 57 100.00 100.00 1.05e-22 SP D0PX84 "RecName: Full=Conotoxin im23a; AltName: Full=Im23.1; AltName: Full=U1-CTX-Ci1a; Flags: Precursor [Conus imperialis]" 100.00 72 100.00 100.00 2.43e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Conus imperialis' 35631 Eukaryota Metazoa Conus imperialis 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 $entity 'recombinant technology' . Escherichia coli . pGEX-4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_GS-15N-im23a-recombinant _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 128 uM [U-15N] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_GS-im23a-recombinant-unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 128 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $GS-15N-im23a-recombinant save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $GS-15N-im23a-recombinant save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $GS-15N-im23a-recombinant save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $GS-15N-im23a-recombinant save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $GS-15N-im23a-recombinant save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $GS-15N-im23a-recombinant save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $GS-im23a-recombinant-unlabelled save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $GS-im23a-recombinant-unlabelled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . 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 dioxane C 13 'methylene protons' ppm 3.75 internal indirect . . . 0.25144953 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.000000000 dioxane N 15 'methylene protons' ppm 3.75 internal indirect . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $GS-15N-im23a-recombinant stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'novel conotoxin im23a' _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 ILE HA H 4.54 . 1 2 1 1 ILE HB H 1.86 . 1 3 1 1 ILE HG12 H 1.21 . 2 4 1 1 ILE HG13 H 1.54 . 2 5 1 1 ILE HG2 H 0.98 . 1 6 1 1 ILE HD1 H 0.88 . 1 7 1 1 ILE H H 8.37 . 1 8 1 1 ILE CA C 58.3 . 1 9 1 1 ILE N N 124.6 . 1 10 2 2 PRO HA H 4.37 . 1 11 2 2 PRO HB2 H 2.26 . 2 12 2 2 PRO HB3 H 1.73 . 2 13 2 2 PRO HG2 H 2.03 . 2 14 2 2 PRO HG3 H 2.08 . 2 15 2 2 PRO HD2 H 3.73 . 2 16 2 2 PRO HD3 H 3.96 . 2 17 2 2 PRO CA C 62.8 . 1 18 3 3 TYR H H 8.16 . 1 19 3 3 TYR HA H 4.31 . 1 20 3 3 TYR HB2 H 2.76 . 2 21 3 3 TYR HB3 H 2.97 . 2 22 3 3 TYR HD1 H 7.01 . 3 23 3 3 TYR HD2 H 7.01 . 3 24 3 3 TYR HE1 H 6.74 . 3 25 3 3 TYR HE2 H 6.74 . 3 26 3 3 TYR N N 120.6 . 1 27 4 4 CYS H H 7.70 . 1 28 4 4 CYS HA H 3.33 . 1 29 4 4 CYS HB2 H 3.25 . 2 30 4 4 CYS HB3 H 3.46 . 2 31 4 4 CYS CA C 53.5 . 1 32 4 4 CYS N N 119.1 . 1 33 5 5 GLY H H 5.93 . 1 34 5 5 GLY HA2 H 3.51 . 2 35 5 5 GLY HA3 H 4.41 . 2 36 5 5 GLY CA C 43.7 . 1 37 5 5 GLY N N 107.9 . 1 38 6 6 GLN H H 8.71 . 1 39 6 6 GLN HA H 4.42 . 1 40 6 6 GLN HB2 H 2.11 . 2 41 6 6 GLN HB3 H 2.28 . 2 42 6 6 GLN HG2 H 2.47 . 2 43 6 6 GLN HG3 H 2.54 . 2 44 6 6 GLN HE21 H 6.95 . 2 45 6 6 GLN HE22 H 7.76 . 2 46 6 6 GLN CA C 56.2 . 1 47 6 6 GLN N N 114.2 . 1 48 6 6 GLN NE2 N 112.8 . 1 49 7 7 THR H H 7.30 . 1 50 7 7 THR HA H 4.78 . 1 51 7 7 THR HB H 4.66 . 1 52 7 7 THR HG2 H 1.23 . 1 53 7 7 THR CA C 58.7 . 1 54 7 7 THR N N 106.6 . 1 55 8 8 GLY H H 9.26 . 1 56 8 8 GLY HA2 H 3.51 . 2 57 8 8 GLY HA3 H 4.02 . 2 58 8 8 GLY CA C 48.0 . 1 59 8 8 GLY N N 110.4 . 1 60 9 9 ALA H H 8.49 . 1 61 9 9 ALA HA H 4.09 . 1 62 9 9 ALA HB H 1.53 . 1 63 9 9 ALA CA C 55.6 . 1 64 9 9 ALA N N 123.4 . 1 65 10 10 GLU H H 7.79 . 1 66 10 10 GLU HA H 4.23 . 1 67 10 10 GLU HB2 H 2.16 . 2 68 10 10 GLU HB3 H 2.16 . 2 69 10 10 GLU HG2 H 2.36 . 2 70 10 10 GLU HG3 H 2.50 . 2 71 10 10 GLU CA C 59.3 . 1 72 10 10 GLU N N 119.5 . 1 73 11 11 CYS H H 8.46 . 1 74 11 11 CYS HA H 4.85 . 1 75 11 11 CYS HB2 H 3.02 . 2 76 11 11 CYS HB3 H 3.31 . 2 77 11 11 CYS N N 118.3 . 1 78 12 12 TYR H H 8.86 . 1 79 12 12 TYR HA H 4.02 . 1 80 12 12 TYR HB2 H 3.08 . 2 81 12 12 TYR HB3 H 3.19 . 2 82 12 12 TYR HD1 H 6.94 . 3 83 12 12 TYR HD2 H 6.94 . 3 84 12 12 TYR HE1 H 6.94 . 3 85 12 12 TYR HE2 H 6.94 . 3 86 12 12 TYR N N 121.8 . 1 87 13 13 SER H H 7.91 . 1 88 13 13 SER HA H 4.13 . 1 89 13 13 SER HB2 H 3.88 . 2 90 13 13 SER HB3 H 3.88 . 2 91 13 13 SER CA C 62.6 . 1 92 13 13 SER N N 114.5 . 1 93 14 14 TRP H H 8.68 . 1 94 14 14 TRP HA H 4.02 . 1 95 14 14 TRP HB2 H 3.61 . 2 96 14 14 TRP HB3 H 3.73 . 2 97 14 14 TRP HD1 H 7.31 . 1 98 14 14 TRP HE1 H 10.10 . 1 99 14 14 TRP HE3 H 7.49 . 1 100 14 14 TRP HZ2 H 7.38 . 1 101 14 14 TRP HZ3 H 6.54 . 1 102 14 14 TRP HH2 H 7.04 . 1 103 14 14 TRP N N 122.4 . 1 104 14 14 TRP NE1 N 130.6 . 1 105 15 15 CYS H H 8.12 . 1 106 15 15 CYS HA H 3.53 . 1 107 15 15 CYS HB2 H 3.26 . 2 108 15 15 CYS HB3 H 3.26 . 2 109 15 15 CYS CA C 60.5 . 1 110 15 15 CYS N N 120.5 . 1 111 16 16 ILE H H 8.25 . 1 112 16 16 ILE HA H 3.93 . 1 113 16 16 ILE HB H 1.93 . 1 114 16 16 ILE HG12 H 1.18 . 2 115 16 16 ILE HG13 H 1.18 . 2 116 16 16 ILE HG2 H 0.82 . 1 117 16 16 ILE HD1 H 0.72 . 1 118 16 16 ILE CA C 61.7 . 1 119 16 16 ILE N N 120.3 . 1 120 17 17 LYS H H 7.80 . 1 121 17 17 LYS HA H 4.10 . 1 122 17 17 LYS HB2 H 1.82 . 2 123 17 17 LYS HB3 H 1.82 . 2 124 17 17 LYS HG2 H 1.46 . 2 125 17 17 LYS HG3 H 1.58 . 2 126 17 17 LYS HD2 H 1.64 . 2 127 17 17 LYS HD3 H 1.64 . 2 128 17 17 LYS CA C 58.1 . 1 129 17 17 LYS N N 121.7 . 1 130 18 18 GLN H H 7.24 . 1 131 18 18 GLN HA H 4.03 . 1 132 18 18 GLN HB2 H 1.62 . 2 133 18 18 GLN HB3 H 1.71 . 2 134 18 18 GLN HG2 H 1.28 . 2 135 18 18 GLN HG3 H 2.00 . 2 136 18 18 GLN HE21 H 5.32 . 2 137 18 18 GLN HE22 H 5.91 . 2 138 18 18 GLN N N 117.6 . 1 139 18 18 GLN NE2 N 111.8 . 1 140 19 19 ASP H H 8.05 . 1 141 19 19 ASP HA H 4.32 . 1 142 19 19 ASP HB2 H 2.64 . 2 143 19 19 ASP HB3 H 2.93 . 2 144 19 19 ASP N N 121.8 . 1 145 20 20 LEU H H 6.43 . 1 146 20 20 LEU HA H 4.30 . 1 147 20 20 LEU HB2 H 1.56 . 2 148 20 20 LEU HB3 H 1.56 . 2 149 20 20 LEU HG H 1.12 . 1 150 20 20 LEU HD1 H 0.51 . 1 151 20 20 LEU HD2 H 0.24 . 1 152 20 20 LEU N N 119.4 . 1 153 21 21 SER H H 8.26 . 1 154 21 21 SER HA H 4.29 . 1 155 21 21 SER HB2 H 4.04 . 2 156 21 21 SER HB3 H 4.04 . 2 157 21 21 SER N N 115.5 . 1 158 22 22 LYS H H 8.69 . 1 159 22 22 LYS HA H 4.02 . 1 160 22 22 LYS HB2 H 1.92 . 2 161 22 22 LYS HB3 H 2.03 . 2 162 22 22 LYS HG2 H 1.82 . 2 163 22 22 LYS HG3 H 1.82 . 2 164 22 22 LYS HD2 H 1.62 . 2 165 22 22 LYS HD3 H 1.62 . 2 166 22 22 LYS N N 122.7 . 1 167 23 23 ASP H H 8.26 . 1 168 23 23 ASP HA H 4.37 . 1 169 23 23 ASP HB2 H 2.60 . 2 170 23 23 ASP HB3 H 2.80 . 2 171 23 23 ASP CA C 55.3 . 1 172 23 23 ASP N N 117.0 . 1 173 24 24 TRP H H 7.91 . 1 174 24 24 TRP HA H 4.24 . 1 175 24 24 TRP HB2 H 3.34 . 2 176 24 24 TRP HB3 H 3.48 . 2 177 24 24 TRP HD1 H 7.15 . 1 178 24 24 TRP HE1 H 10.21 . 1 179 24 24 TRP HE3 H 7.33 . 1 180 24 24 TRP HZ2 H 7.50 . 1 181 24 24 TRP HZ3 H 6.84 . 1 182 24 24 TRP HH2 H 7.04 . 1 183 24 24 TRP CA C 59.3 . 1 184 24 24 TRP N N 122.4 . 1 185 24 24 TRP NE1 N 129.4 . 1 186 25 25 CYS H H 9.11 . 1 187 25 25 CYS HA H 4.89 . 1 188 25 25 CYS HB2 H 2.80 . 2 189 25 25 CYS HB3 H 2.96 . 2 190 25 25 CYS N N 117.8 . 1 191 26 26 CYS H H 8.94 . 1 192 26 26 CYS HA H 4.53 . 1 193 26 26 CYS HB2 H 3.12 . 2 194 26 26 CYS HB3 H 3.24 . 2 195 26 26 CYS CA C 58.9 . 1 196 26 26 CYS N N 120.7 . 1 197 27 27 ASP H H 7.40 . 1 198 27 27 ASP HA H 4.33 . 1 199 27 27 ASP HB2 H 2.51 . 2 200 27 27 ASP HB3 H 2.59 . 2 201 27 27 ASP CA C 57.1 . 1 202 27 27 ASP N N 120.7 . 1 203 28 28 PHE H H 8.59 . 1 204 28 28 PHE HA H 4.07 . 1 205 28 28 PHE HB2 H 2.55 . 2 206 28 28 PHE HB3 H 3.16 . 2 207 28 28 PHE HD1 H 7.28 . 3 208 28 28 PHE HD2 H 7.28 . 3 209 28 28 PHE HE1 H 7.43 . 3 210 28 28 PHE HE2 H 7.43 . 3 211 28 28 PHE HZ H 7.13 . 1 212 28 28 PHE CA C 60.2 . 1 213 28 28 PHE N N 123.1 . 1 214 29 29 VAL H H 7.76 . 1 215 29 29 VAL HA H 3.12 . 1 216 29 29 VAL HB H 2.06 . 1 217 29 29 VAL HG1 H 1.34 . 1 218 29 29 VAL HG2 H 0.75 . 1 219 29 29 VAL CA C 66.1 . 1 220 29 29 VAL N N 116.2 . 1 221 30 30 LYS H H 7.28 . 1 222 30 30 LYS HA H 4.26 . 1 223 30 30 LYS HB2 H 1.91 . 2 224 30 30 LYS HB3 H 1.91 . 2 225 30 30 LYS HG2 H 1.44 . 2 226 30 30 LYS HG3 H 1.44 . 2 227 30 30 LYS HD2 H 1.67 . 2 228 30 30 LYS HD3 H 1.70 . 2 229 30 30 LYS HE2 H 2.85 . 2 230 30 30 LYS HE3 H 2.93 . 2 231 30 30 LYS N N 117.3 . 1 232 31 31 ASP H H 8.51 . 1 233 31 31 ASP HA H 4.41 . 1 234 31 31 ASP HB2 H 2.62 . 2 235 31 31 ASP HB3 H 2.80 . 2 236 31 31 ASP CA C 56.8 . 1 237 31 31 ASP N N 122.6 . 1 238 32 32 ILE H H 7.32 . 1 239 32 32 ILE HA H 4.31 . 1 240 32 32 ILE HB H 1.98 . 1 241 32 32 ILE HG12 H 0.99 . 2 242 32 32 ILE HG13 H 1.13 . 2 243 32 32 ILE HG2 H 0.59 . 1 244 32 32 ILE HD1 H 0.46 . 1 245 32 32 ILE CA C 62.8 . 1 246 32 32 ILE N N 112.5 . 1 247 33 33 ARG H H 7.88 . 1 248 33 33 ARG HA H 3.87 . 1 249 33 33 ARG HB2 H 1.95 . 2 250 33 33 ARG HB3 H 2.15 . 2 251 33 33 ARG HG2 H 1.52 . 2 252 33 33 ARG HG3 H 1.52 . 2 253 33 33 ARG HD2 H 3.19 . 2 254 33 33 ARG HD3 H 3.19 . 2 255 33 33 ARG HE H 7.15 . 1 256 33 33 ARG CA C 56.6 . 1 257 33 33 ARG N N 114.2 . 1 258 34 34 MET H H 7.57 . 1 259 34 34 MET HA H 4.64 . 1 260 34 34 MET HB2 H 1.61 . 2 261 34 34 MET HB3 H 1.61 . 2 262 34 34 MET HG2 H 2.28 . 2 263 34 34 MET HG3 H 2.38 . 2 264 34 34 MET HE H 1.78 . 1 265 34 34 MET CA C 54.3 . 1 266 34 34 MET N N 117.1 . 1 267 35 35 ASN H H 8.39 . 1 268 35 35 ASN HA H 5.17 . 1 269 35 35 ASN HB2 H 2.69 . 2 270 35 35 ASN HB3 H 2.69 . 2 271 35 35 ASN HD21 H 6.98 . 2 272 35 35 ASN HD22 H 7.58 . 2 273 35 35 ASN CA C 50.4 . 1 274 35 35 ASN N N 118.0 . 1 275 35 35 ASN ND2 N 113.5 . 1 276 36 36 PRO HB2 H 2.07 . 2 277 36 36 PRO HB3 H 2.07 . 2 278 36 36 PRO HG2 H 2.00 . 2 279 36 36 PRO HG3 H 2.00 . 2 280 36 36 PRO HD2 H 3.89 . 2 281 36 36 PRO HD3 H 3.89 . 2 282 37 37 PRO HA H 4.32 . 1 283 37 37 PRO HB2 H 2.20 . 2 284 37 37 PRO HB3 H 2.20 . 2 285 37 37 PRO HG2 H 1.78 . 2 286 37 37 PRO HG3 H 1.78 . 2 287 37 37 PRO HD2 H 3.02 . 2 288 37 37 PRO HD3 H 3.34 . 2 289 37 37 PRO CA C 61.2 . 1 290 38 38 ALA H H 8.77 . 1 291 38 38 ALA HA H 3.99 . 1 292 38 38 ALA HB H 1.40 . 1 293 38 38 ALA CA C 54.4 . 1 294 38 38 ALA N N 114.4 . 1 295 39 39 ASP H H 8.71 . 1 296 39 39 ASP HA H 4.31 . 1 297 39 39 ASP HB2 H 2.65 . 2 298 39 39 ASP HB3 H 2.65 . 2 299 39 39 ASP N N 112.4 . 1 300 40 40 LYS H H 6.99 . 1 301 40 40 LYS HA H 4.37 . 1 302 40 40 LYS HB2 H 1.69 . 2 303 40 40 LYS HB3 H 1.69 . 2 304 40 40 LYS HG2 H 1.15 . 2 305 40 40 LYS HG3 H 1.27 . 2 306 40 40 LYS HD2 H 1.49 . 2 307 40 40 LYS HD3 H 1.58 . 2 308 40 40 LYS HE2 H 2.96 . 2 309 40 40 LYS HE3 H 3.03 . 2 310 40 40 LYS CA C 57.0 . 1 311 40 40 LYS N N 117.0 . 1 312 41 41 CYS H H 7.52 . 1 313 41 41 CYS HA H 5.18 . 1 314 41 41 CYS HB2 H 2.37 . 2 315 41 41 CYS HB3 H 3.14 . 2 316 41 41 CYS CA C 50.9 . 1 317 41 41 CYS N N 121.6 . 1 318 42 42 PRO HA H 4.27 . 1 319 42 42 PRO HB2 H 2.23 . 2 320 42 42 PRO HB3 H 2.23 . 2 321 42 42 PRO HG2 H 1.93 . 2 322 42 42 PRO HG3 H 1.93 . 2 323 42 42 PRO HD2 H 3.49 . 2 324 42 42 PRO HD3 H 3.63 . 2 325 42 42 PRO CA C 64.8 . 1 stop_ save_