data_11052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Two-disulfide variant of hen lysozyme: 2SS[6-127, 64-80] ; _BMRB_accession_number 11052 _BMRB_flat_file_name bmr11052.str _Entry_type original _Submission_date 2008-07-23 _Accession_date 2008-07-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakamoto Keiko . . 2 Hirai Ken-ichi . . 3 Kitamura Yoshiaki . . 4 Yamazaki Kouta . . 5 Yusa Mitsunobu . . 6 Tokunaga Naoki . . 7 Doi Gakuji . . 8 Noda Yasuo . . 9 Tachibana Hideki . . 10 Segawa Shin-ichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 443 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-30 update author 'update sample description' 2009-06-01 update BMRB 'complete entry citation' 2009-04-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11051 '0SS-variant of lysozyme lacking all of the disulfide bridges' stop_ _Original_release_date 2008-07-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Glycerol-induced folding of unstructured disulfide-deficient lysozyme into a native-like conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19353641 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakamoto Keiko . . 2 Hirai Ken-ichi . . 3 Kitamura Yoshiaki . . 4 Yamazaki Kouta . . 5 Yusa Mitsunobu . . 6 Tokunaga Naoki . . 7 Doi Gakuji . . 8 Noda Yasuo . . 9 Tachibana Hideki . . 10 Segawa Shin-Ichi . . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 91 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 665 _Page_last 675 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 2SS(6-127_64-80) _Enzyme_commission_number 3.2.1.17 loop_ _Mol_system_component_name _Mol_label 2SS(6-127_64-80) $entity_1 stop_ _System_molecular_weight 14316 _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'single chain polypeptide without ligands' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2SS(6-127_64-80) _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; hen lysozyme with Cys30, Cys76, Cys94 and Cys115 replaced by Ala and two disulfide bridges between Cys6 and Cys127, and between Cys64 and Cys80 ; ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MKVFGRCELAAAMKRHGLDN YRGYSLGNWVAAAKFESNFN TQATNRNTDGSTDYGILQIN SRWWCNDGRTPGSRNLANIP CSALLSSDITASVNAAKKIV SDGNGMNAWVAWRNRAKGTD VQAWIRGCRL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 LYS 3 2 VAL 4 3 PHE 5 4 GLY 6 5 ARG 7 6 CYS 8 7 GLU 9 8 LEU 10 9 ALA 11 10 ALA 12 11 ALA 13 12 MET 14 13 LYS 15 14 ARG 16 15 HIS 17 16 GLY 18 17 LEU 19 18 ASP 20 19 ASN 21 20 TYR 22 21 ARG 23 22 GLY 24 23 TYR 25 24 SER 26 25 LEU 27 26 GLY 28 27 ASN 29 28 TRP 30 29 VAL 31 30 ALA 32 31 ALA 33 32 ALA 34 33 LYS 35 34 PHE 36 35 GLU 37 36 SER 38 37 ASN 39 38 PHE 40 39 ASN 41 40 THR 42 41 GLN 43 42 ALA 44 43 THR 45 44 ASN 46 45 ARG 47 46 ASN 48 47 THR 49 48 ASP 50 49 GLY 51 50 SER 52 51 THR 53 52 ASP 54 53 TYR 55 54 GLY 56 55 ILE 57 56 LEU 58 57 GLN 59 58 ILE 60 59 ASN 61 60 SER 62 61 ARG 63 62 TRP 64 63 TRP 65 64 CYS 66 65 ASN 67 66 ASP 68 67 GLY 69 68 ARG 70 69 THR 71 70 PRO 72 71 GLY 73 72 SER 74 73 ARG 75 74 ASN 76 75 LEU 77 76 ALA 78 77 ASN 79 78 ILE 80 79 PRO 81 80 CYS 82 81 SER 83 82 ALA 84 83 LEU 85 84 LEU 86 85 SER 87 86 SER 88 87 ASP 89 88 ILE 90 89 THR 91 90 ALA 92 91 SER 93 92 VAL 94 93 ASN 95 94 ALA 96 95 ALA 97 96 LYS 98 97 LYS 99 98 ILE 100 99 VAL 101 100 SER 102 101 ASP 103 102 GLY 104 103 ASN 105 104 GLY 106 105 MET 107 106 ASN 108 107 ALA 109 108 TRP 110 109 VAL 111 110 ALA 112 111 TRP 113 112 ARG 114 113 ASN 115 114 ARG 116 115 ALA 117 116 LYS 118 117 GLY 119 118 THR 120 119 ASP 121 120 VAL 122 121 GLN 123 122 ALA 124 123 TRP 125 124 ILE 126 125 ARG 127 126 GLY 128 127 CYS 129 128 ARG 130 129 LEU 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 $entity_1 chicken 9031 Eukaryota Metazoa Gallus gallus 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_1 'recombinant technology' . Escherichia coli K12 pYK1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The pH was adjusted by adding DCl and NaOD.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' 'dichloroacetic acid' 60 mM [U-2H] DMSO-d6 95 % [U-2H] H2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'The pH was adjusted by adding DCl and NaOD.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-99% 15N]' 'dichloroacetic acid' 60 mM [U-2H] DMSO-d6 95 % [U-2H] H2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_HSQC-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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* 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'separate tube (no insert) similar to the experimental sample tube' 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 DMSO-d6 H 1 'methyl protons' ppm 2.55 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-15N HSQC-NOESY-HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 2SS(6-127_64-80) _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 3 VAL H H 7.95 0.02 1 2 2 3 VAL HA H 4.18 0.02 1 3 2 3 VAL HB H 1.92 0.02 1 4 2 3 VAL HG1 H 0.79 0.02 2 5 2 3 VAL N N 116.55 0.1 1 6 3 4 PHE H H 8.18 0.02 1 7 3 4 PHE HA H 4.61 0.02 1 8 3 4 PHE HB2 H 3.06 0.02 2 9 3 4 PHE HB3 H 2.82 0.02 2 10 3 4 PHE N N 120.22 0.1 1 11 4 5 GLY H H 8.30 0.02 1 12 4 5 GLY HA2 H 3.91 0.02 2 13 4 5 GLY HA3 H 3.77 0.02 2 14 4 5 GLY N N 106.39 0.1 1 15 5 6 ARG H H 8.27 0.02 1 16 5 6 ARG HA H 4.27 0.02 1 17 5 6 ARG HB2 H 1.78 0.02 2 18 5 6 ARG HB3 H 1.56 0.02 2 19 5 6 ARG N N 118.07 0.1 1 20 6 7 CYS H H 8.48 0.02 1 21 6 7 CYS HA H 4.54 0.02 1 22 6 7 CYS HB2 H 3.12 0.02 2 23 6 7 CYS HB3 H 2.97 0.02 2 24 6 7 CYS N N 117.07 0.1 1 25 7 8 GLU H H 8.07 0.02 1 26 7 8 GLU HA H 4.26 0.02 1 27 7 8 GLU HB2 H 1.86 0.02 2 28 7 8 GLU HG2 H 2.28 0.02 2 29 7 8 GLU N N 118.95 0.1 1 30 8 9 LEU H H 8.07 0.02 1 31 8 9 LEU HA H 4.26 0.02 1 32 8 9 LEU HB2 H 1.62 0.02 2 33 8 9 LEU HB3 H 1.51 0.02 2 34 8 9 LEU HD1 H 0.86 0.02 2 35 8 9 LEU N N 119.96 0.1 1 36 9 10 ALA H H 8.13 0.02 1 37 9 10 ALA HA H 4.19 0.02 1 38 9 10 ALA HB H 1.28 0.02 1 39 9 10 ALA N N 121.17 0.1 1 40 10 11 ALA H H 7.99 0.02 1 41 10 11 ALA HA H 4.20 0.02 1 42 10 11 ALA HB H 1.27 0.02 1 43 10 11 ALA N N 119.19 0.1 1 44 11 12 ALA H H 7.96 0.02 1 45 11 12 ALA HA H 4.18 0.02 1 46 11 12 ALA HB H 1.24 0.02 1 47 11 12 ALA N N 119.25 0.1 1 48 12 13 MET H H 7.97 0.02 1 49 12 13 MET HA H 4.31 0.02 1 50 12 13 MET HB2 H 1.90 0.02 2 51 12 13 MET HG2 H 2.52 0.02 2 52 12 13 MET N N 115.80 0.1 1 53 13 14 LYS H H 7.87 0.02 1 54 13 14 LYS HA H 4.20 0.02 1 55 13 14 LYS HB2 H 1.69 0.02 2 56 13 14 LYS HB3 H 1.58 0.02 2 57 13 14 LYS HG2 H 1.33 0.02 2 58 13 14 LYS N N 117.98 0.1 1 59 14 15 ARG H H 8.05 0.02 1 60 14 15 ARG HA H 4.24 0.02 1 61 14 15 ARG HB2 H 1.70 0.02 2 62 14 15 ARG HB3 H 1.57 0.02 2 63 14 15 ARG N N 118.28 0.1 1 64 15 16 HIS H H 8.19 0.02 1 65 15 16 HIS HA H 4.62 0.02 1 66 15 16 HIS HB2 H 3.15 0.02 2 67 15 16 HIS HB3 H 3.05 0.02 2 68 15 16 HIS N N 115.93 0.1 1 69 16 17 GLY H H 8.32 0.02 1 70 16 17 GLY HA2 H 3.90 0.02 2 71 16 17 GLY HA3 H 3.77 0.02 2 72 16 17 GLY N N 106.85 0.1 1 73 17 18 LEU H H 8.18 0.02 1 74 17 18 LEU HA H 4.35 0.02 1 75 17 18 LEU HB2 H 1.60 0.02 2 76 17 18 LEU HB3 H 1.48 0.02 2 77 17 18 LEU HD1 H 0.89 0.02 2 78 17 18 LEU N N 118.99 0.1 1 79 18 19 ASP H H 8.36 0.02 1 80 18 19 ASP HA H 4.56 0.02 1 81 18 19 ASP HB2 H 2.73 0.02 2 82 18 19 ASP HB3 H 2.56 0.02 2 83 18 19 ASP N N 117.47 0.1 1 84 19 20 ASN H H 8.04 0.02 1 85 19 20 ASN HA H 4.51 0.02 1 86 19 20 ASN HB2 H 2.54 0.02 2 87 19 20 ASN HB3 H 2.43 0.02 2 88 19 20 ASN N N 116.65 0.1 1 89 20 21 TYR H H 7.87 0.02 1 90 20 21 TYR HA H 4.38 0.02 1 91 20 21 TYR HB2 H 2.95 0.02 2 92 20 21 TYR HB3 H 2.73 0.02 2 93 20 21 TYR N N 117.08 0.1 1 94 21 22 ARG H H 8.13 0.02 1 95 21 22 ARG HA H 4.23 0.02 1 96 21 22 ARG HB2 H 1.73 0.02 2 97 21 22 ARG HB3 H 1.56 0.02 2 98 21 22 ARG HD2 H 3.10 0.02 2 99 21 22 ARG HG2 H 1.48 0.02 2 100 21 22 ARG N N 118.24 0.1 1 101 22 23 GLY H H 7.99 0.02 1 102 22 23 GLY HA2 H 3.71 0.02 2 103 22 23 GLY N N 106.08 0.1 1 104 23 24 TYR H H 8.02 0.02 1 105 23 24 TYR HA H 4.54 0.02 1 106 23 24 TYR HB2 H 2.94 0.02 2 107 23 24 TYR HB3 H 2.70 0.02 2 108 23 24 TYR N N 116.64 0.1 1 109 24 25 SER H H 8.27 0.02 1 110 24 25 SER HA H 4.39 0.02 1 111 24 25 SER HB2 H 3.67 0.02 2 112 24 25 SER N N 114.45 0.1 1 113 25 26 LEU H H 8.16 0.02 1 114 25 26 LEU HA H 4.34 0.02 1 115 25 26 LEU HB2 H 1.66 0.02 2 116 25 26 LEU HB3 H 1.56 0.02 2 117 25 26 LEU HD1 H 0.87 0.02 2 118 25 26 LEU N N 120.99 0.1 1 119 26 27 GLY H H 8.21 0.02 1 120 26 27 GLY HA2 H 3.72 0.02 2 121 26 27 GLY N N 105.53 0.1 1 122 27 28 ASN H H 8.11 0.02 1 123 27 28 ASN HA H 4.58 0.02 1 124 27 28 ASN HB2 H 2.60 0.02 2 125 27 28 ASN HB3 H 2.45 0.02 2 126 27 28 ASN N N 117.11 0.1 1 127 28 29 TRP H H 8.18 0.02 1 128 28 29 TRP HA H 4.46 0.02 1 129 28 29 TRP HB2 H 3.22 0.02 2 130 28 29 TRP HB3 H 3.07 0.02 2 131 28 29 TRP N N 119.73 0.1 1 132 29 30 VAL H H 7.85 0.02 1 133 29 30 VAL HA H 3.96 0.02 1 134 29 30 VAL HB H 2.03 0.02 1 135 29 30 VAL HG1 H 0.85 0.02 2 136 29 30 VAL N N 116.14 0.1 1 137 30 31 ALA H H 7.97 0.02 1 138 30 31 ALA HA H 4.18 0.02 1 139 30 31 ALA HB H 1.28 0.02 1 140 30 31 ALA N N 122.66 0.1 1 141 31 32 ALA H H 7.89 0.02 1 142 31 32 ALA HA H 4.19 0.02 1 143 31 32 ALA HB H 1.26 0.02 1 144 31 32 ALA N N 118.98 0.1 1 145 32 33 ALA H H 7.96 0.02 1 146 32 33 ALA N N 119.25 0.1 1 147 33 34 LYS H H 7.85 0.02 1 148 33 34 LYS HB2 H 1.55 0.02 2 149 33 34 LYS N N 116.03 0.1 1 150 34 35 PHE H H 7.91 0.02 1 151 34 35 PHE HA H 4.52 0.02 1 152 34 35 PHE HB2 H 3.12 0.02 2 153 34 35 PHE HB3 H 2.86 0.02 2 154 34 35 PHE N N 116.16 0.1 1 155 35 36 GLU H H 8.07 0.02 1 156 35 36 GLU HA H 4.14 0.02 1 157 35 36 GLU HB2 H 1.99 0.02 2 158 35 36 GLU HB3 H 1.84 0.02 2 159 35 36 GLU HG2 H 2.33 0.02 2 160 35 36 GLU N N 117.38 0.1 1 161 36 37 SER H H 7.93 0.02 1 162 36 37 SER HA H 4.34 0.02 1 163 36 37 SER HB2 H 3.62 0.02 2 164 36 37 SER N N 113.46 0.1 1 165 37 38 ASN H H 8.19 0.02 1 166 37 38 ASN HA H 4.54 0.02 1 167 37 38 ASN HB2 H 2.54 0.02 2 168 37 38 ASN HB3 H 2.42 0.02 2 169 37 38 ASN N N 118.75 0.1 1 170 38 39 PHE H H 8.07 0.02 1 171 38 39 PHE HA H 4.47 0.02 1 172 38 39 PHE HB2 H 3.06 0.02 2 173 38 39 PHE HB3 H 2.79 0.02 2 174 38 39 PHE N N 116.43 0.1 1 175 39 40 ASN H H 8.33 0.02 1 176 39 40 ASN HA H 4.66 0.02 1 177 39 40 ASN HB2 H 2.69 0.02 2 178 39 40 ASN HB3 H 2.53 0.02 2 179 39 40 ASN N N 117.87 0.1 1 180 40 41 THR H H 7.77 0.02 1 181 40 41 THR HA H 4.18 0.02 1 182 40 41 THR HG2 H 1.09 0.02 1 183 40 41 THR N N 111.36 0.1 1 184 41 42 GLN H H 8.04 0.02 1 185 41 42 GLN HA H 4.25 0.02 1 186 41 42 GLN HB2 H 1.99 0.02 2 187 41 42 GLN HB3 H 1.82 0.02 2 188 41 42 GLN HG2 H 2.16 0.02 2 189 41 42 GLN N N 118.54 0.1 1 190 42 43 ALA H H 8.00 0.02 1 191 42 43 ALA HA H 4.34 0.02 1 192 42 43 ALA HB H 1.27 0.02 1 193 42 43 ALA N N 121.41 0.1 1 194 43 44 THR H H 7.75 0.02 1 195 43 44 THR HA H 4.23 0.02 1 196 43 44 THR HB H 4.05 0.02 1 197 43 44 THR HG2 H 1.08 0.02 1 198 43 44 THR N N 109.71 0.1 1 199 44 45 ASN H H 8.10 0.02 1 200 44 45 ASN HA H 4.57 0.02 1 201 44 45 ASN HB2 H 2.59 0.02 2 202 44 45 ASN N N 118.66 0.1 1 203 45 46 ARG H H 8.04 0.02 1 204 45 46 ARG HA H 4.26 0.02 1 205 45 46 ARG HB2 H 1.77 0.02 2 206 45 46 ARG HB3 H 1.56 0.02 2 207 45 46 ARG N N 117.70 0.1 1 208 46 47 ASN H H 8.26 0.02 1 209 46 47 ASN HA H 4.64 0.02 1 210 46 47 ASN HB2 H 2.67 0.02 2 211 46 47 ASN HB3 H 2.54 0.02 2 212 46 47 ASN N N 117.73 0.1 1 213 47 48 THR H H 7.74 0.02 1 214 47 48 THR HA H 4.19 0.02 1 215 47 48 THR HG2 H 1.06 0.02 1 216 47 48 THR N N 110.84 0.1 1 217 48 49 ASP H H 8.29 0.02 1 218 48 49 ASP HA H 4.61 0.02 1 219 48 49 ASP HB2 H 2.79 0.02 2 220 48 49 ASP HB3 H 2.62 0.02 2 221 48 49 ASP N N 118.31 0.1 1 222 49 50 GLY H H 8.01 0.02 1 223 49 50 GLY HA2 H 3.79 0.02 2 224 49 50 GLY N N 105.26 0.1 1 225 50 51 SER H H 7.95 0.02 1 226 50 51 SER HA H 4.45 0.02 1 227 50 51 SER HB2 H 3.64 0.02 2 228 50 51 SER N N 112.93 0.1 1 229 51 52 THR H H 7.87 0.02 1 230 51 52 THR HA H 4.30 0.02 1 231 51 52 THR HB H 4.11 0.02 1 232 51 52 THR HG2 H 1.07 0.02 1 233 51 52 THR N N 112.27 0.1 1 234 52 53 ASP H H 8.23 0.02 1 235 52 53 ASP HA H 4.57 0.02 1 236 52 53 ASP HB2 H 2.70 0.02 2 237 52 53 ASP HB3 H 2.48 0.02 2 238 52 53 ASP N N 118.57 0.1 1 239 53 54 TYR H H 7.89 0.02 1 240 53 54 TYR HA H 4.35 0.02 1 241 53 54 TYR HB2 H 2.94 0.02 2 242 53 54 TYR HB3 H 2.74 0.02 2 243 53 54 TYR N N 116.97 0.1 1 244 54 55 GLY H H 8.19 0.02 1 245 54 55 GLY HA2 H 3.76 0.02 2 246 54 55 GLY N N 106.43 0.1 1 247 55 56 ILE H H 7.81 0.02 1 248 55 56 ILE HA H 4.18 0.02 1 249 55 56 ILE HB H 1.76 0.02 1 250 55 56 ILE HD1 H 0.84 0.02 1 251 55 56 ILE HG12 H 1.42 0.02 2 252 55 56 ILE HG13 H 1.10 0.02 2 253 55 56 ILE N N 116.14 0.1 1 254 56 57 LEU H H 8.08 0.02 1 255 56 57 LEU HA H 4.30 0.02 1 256 56 57 LEU HB2 H 1.62 0.02 2 257 56 57 LEU HB3 H 1.50 0.02 2 258 56 57 LEU HD1 H 0.83 0.02 2 259 56 57 LEU N N 121.92 0.1 1 260 57 58 GLN H H 8.02 0.02 1 261 57 58 GLN HA H 4.26 0.02 1 262 57 58 GLN HB2 H 1.88 0.02 2 263 57 58 GLN HB3 H 1.82 0.02 2 264 57 58 GLN HG2 H 2.14 0.02 2 265 57 58 GLN N N 118.79 0.1 1 266 58 59 ILE H H 7.81 0.02 1 267 58 59 ILE HA H 4.16 0.02 1 268 58 59 ILE HB H 1.73 0.02 1 269 58 59 ILE HD1 H 0.82 0.02 1 270 58 59 ILE HG12 H 1.42 0.02 2 271 58 59 ILE HG13 H 1.08 0.02 2 272 58 59 ILE N N 117.08 0.1 1 273 59 60 ASN H H 8.26 0.02 1 274 59 60 ASN HA H 4.65 0.02 1 275 59 60 ASN HB2 H 2.65 0.02 2 276 59 60 ASN HB3 H 2.52 0.02 2 277 59 60 ASN N N 120.61 0.1 1 278 60 61 SER H H 7.96 0.02 1 279 60 61 SER HA H 4.24 0.02 1 280 60 61 SER HB2 H 3.67 0.02 2 281 60 61 SER N N 114.31 0.1 1 282 61 62 ARG H H 8.12 0.02 1 283 61 62 ARG HA H 4.22 0.02 1 284 61 62 ARG HB2 H 1.63 0.02 2 285 61 62 ARG HB3 H 1.52 0.02 2 286 61 62 ARG N N 119.38 0.1 1 287 62 63 TRP H H 7.93 0.02 1 288 62 63 TRP HA H 4.56 0.02 1 289 62 63 TRP HB2 H 3.17 0.02 2 290 62 63 TRP HB3 H 3.05 0.02 2 291 62 63 TRP N N 118.13 0.1 1 292 64 65 CYS H H 8.18 0.02 1 293 64 65 CYS HA H 4.53 0.02 1 294 64 65 CYS HB2 H 3.13 0.02 2 295 64 65 CYS HB3 H 2.96 0.02 2 296 64 65 CYS N N 115.75 0.1 1 297 65 66 ASN H H 8.43 0.02 1 298 65 66 ASN HA H 4.65 0.02 1 299 65 66 ASN HB2 H 2.70 0.02 2 300 65 66 ASN HB3 H 2.57 0.02 2 301 65 66 ASN N N 117.80 0.1 1 302 66 67 ASP H H 8.45 0.02 1 303 66 67 ASP HA H 4.65 0.02 1 304 66 67 ASP HB2 H 2.76 0.02 2 305 66 67 ASP HB3 H 2.63 0.02 2 306 66 67 ASP N N 119.24 0.1 1 307 67 68 GLY H H 8.24 0.02 1 308 67 68 GLY HA2 H 3.77 0.02 2 309 67 68 GLY N N 105.11 0.1 1 310 68 69 ARG H H 7.93 0.02 1 311 68 69 ARG HA H 4.64 0.02 1 312 68 69 ARG HB2 H 1.75 0.02 2 313 68 69 ARG HG2 H 1.53 0.02 2 314 68 69 ARG N N 117.06 0.1 1 315 69 70 THR H H 7.95 0.02 1 316 69 70 THR HA H 4.41 0.02 1 317 69 70 THR HB H 3.98 0.02 1 318 69 70 THR HG2 H 1.13 0.02 1 319 69 70 THR N N 114.98 0.1 1 320 70 71 PRO HB2 H 2.12 0.02 2 321 70 71 PRO HB3 H 1.86 0.02 2 322 71 72 GLY H H 8.37 0.02 1 323 71 72 GLY HA2 H 3.79 0.02 2 324 71 72 GLY N N 106.10 0.1 1 325 72 73 SER H H 7.78 0.02 1 326 72 73 SER HA H 4.33 0.02 1 327 72 73 SER HB2 H 3.68 0.02 2 328 72 73 SER N N 112.53 0.1 1 329 73 74 ARG H H 8.29 0.02 1 330 73 74 ARG HA H 4.22 0.02 1 331 73 74 ARG HB2 H 1.79 0.02 2 332 73 74 ARG HB3 H 1.57 0.02 2 333 73 74 ARG N N 120.10 0.1 1 334 74 75 ASN H H 8.04 0.02 1 335 74 75 ASN HA H 4.52 0.02 1 336 74 75 ASN HB2 H 2.55 0.02 2 337 74 75 ASN HB3 H 2.41 0.02 2 338 74 75 ASN N N 116.41 0.1 1 339 75 76 LEU H H 7.89 0.02 1 340 75 76 LEU HB2 H 1.53 0.02 2 341 75 76 LEU HD1 H 0.88 0.02 2 342 75 76 LEU N N 118.74 0.1 1 343 76 77 ALA H H 8.03 0.02 1 344 76 77 ALA N N 119.23 0.1 1 345 77 78 ASN H H 8.09 0.02 1 346 77 78 ASN N N 116.10 0.1 1 347 78 79 ILE H H 7.75 0.02 1 348 78 79 ILE N N 117.42 0.1 1 349 79 80 PRO HB2 H 2.12 0.02 2 350 79 80 PRO HB3 H 1.91 0.02 2 351 80 81 CYS H H 8.31 0.02 1 352 80 81 CYS HA H 4.52 0.02 1 353 80 81 CYS HB2 H 3.10 0.02 2 354 80 81 CYS HB3 H 2.95 0.02 2 355 80 81 CYS N N 116.73 0.1 1 356 81 82 SER H H 8.04 0.02 1 357 81 82 SER HA H 4.29 0.02 1 358 81 82 SER HB2 H 3.64 0.02 2 359 81 82 SER N N 113.40 0.1 1 360 82 83 ALA H H 8.16 0.02 1 361 82 83 ALA HA H 4.26 0.02 1 362 82 83 ALA HB H 1.25 0.02 1 363 82 83 ALA N N 123.01 0.1 1 364 83 84 LEU H H 7.88 0.02 1 365 83 84 LEU HA H 4.18 0.02 1 366 83 84 LEU HB2 H 1.61 0.02 2 367 83 84 LEU HB3 H 1.50 0.02 2 368 83 84 LEU HD1 H 0.86 0.02 2 369 83 84 LEU N N 117.08 0.1 1 370 84 85 LEU H H 7.83 0.02 1 371 84 85 LEU HA H 4.32 0.02 1 372 84 85 LEU HB2 H 1.61 0.02 2 373 84 85 LEU HB3 H 1.52 0.02 2 374 84 85 LEU HD1 H 0.86 0.02 2 375 84 85 LEU N N 118.42 0.1 1 376 85 86 SER H H 7.90 0.02 1 377 85 86 SER HA H 4.31 0.02 1 378 85 86 SER HB2 H 3.64 0.02 2 379 85 86 SER N N 113.20 0.1 1 380 86 87 SER H H 7.95 0.02 1 381 86 87 SER HA H 4.33 0.02 1 382 86 87 SER HB2 H 3.66 0.02 2 383 86 87 SER N N 114.52 0.1 1 384 87 88 ASP H H 8.31 0.02 1 385 87 88 ASP HA H 4.60 0.02 1 386 87 88 ASP HB2 H 2.74 0.02 2 387 87 88 ASP HB3 H 2.58 0.02 2 388 87 88 ASP N N 119.15 0.1 1 389 88 89 ILE H H 7.76 0.02 1 390 88 89 ILE HA H 4.18 0.02 1 391 88 89 ILE HB H 1.80 0.02 1 392 88 89 ILE HD1 H 0.85 0.02 1 393 88 89 ILE HG12 H 1.46 0.02 2 394 88 89 ILE HG13 H 1.11 0.02 2 395 88 89 ILE N N 116.32 0.1 1 396 89 90 THR H H 7.84 0.02 1 397 89 90 THR HA H 4.15 0.02 1 398 89 90 THR HB H 4.03 0.02 1 399 89 90 THR N N 114.74 0.1 1 400 90 91 ALA H H 7.96 0.02 1 401 90 91 ALA HA H 4.33 0.02 1 402 90 91 ALA HB H 1.28 0.02 1 403 90 91 ALA N N 122.26 0.1 1 404 91 92 SER H H 8.01 0.02 1 405 91 92 SER HA H 4.31 0.02 1 406 91 92 SER HB2 H 3.66 0.02 2 407 91 92 SER N N 112.84 0.1 1 408 92 93 VAL H H 7.83 0.02 1 409 92 93 VAL HA H 4.08 0.02 1 410 92 93 VAL HB H 2.03 0.02 1 411 92 93 VAL HG1 H 0.87 0.02 2 412 92 93 VAL N N 116.65 0.1 1 413 93 94 ASN H H 8.15 0.02 1 414 93 94 ASN HA H 4.52 0.02 1 415 93 94 ASN HB2 H 2.61 0.02 2 416 93 94 ASN HB3 H 2.52 0.02 2 417 93 94 ASN N N 119.01 0.1 1 418 94 95 ALA H H 8.03 0.02 1 419 94 95 ALA HA H 4.15 0.02 1 420 94 95 ALA HB H 1.28 0.02 1 421 94 95 ALA N N 121.20 0.1 1 422 95 96 ALA H H 8.00 0.02 1 423 95 96 ALA N N 118.79 0.1 1 424 96 97 LYS H H 7.80 0.02 1 425 96 97 LYS N N 115.93 0.1 1 426 97 98 LYS H H 7.92 0.02 1 427 97 98 LYS N N 118.00 0.1 1 428 98 99 ILE H H 7.86 0.02 1 429 98 99 ILE HA H 4.19 0.02 1 430 98 99 ILE HB H 1.77 0.02 1 431 98 99 ILE HD1 H 0.84 0.02 1 432 98 99 ILE HG12 H 1.09 0.02 2 433 98 99 ILE N N 117.41 0.1 1 434 99 100 VAL H H 7.88 0.02 1 435 99 100 VAL HA H 4.21 0.02 1 436 99 100 VAL HB H 2.03 0.02 1 437 99 100 VAL HG1 H 0.85 0.02 2 438 99 100 VAL N N 118.22 0.1 1 439 100 101 SER H H 7.93 0.02 1 440 100 101 SER HA H 4.36 0.02 1 441 100 101 SER HB2 H 3.62 0.02 2 442 100 101 SER N N 115.50 0.1 1 443 101 102 ASP H H 8.36 0.02 1 444 101 102 ASP HA H 4.64 0.02 1 445 101 102 ASP HB2 H 2.75 0.02 2 446 101 102 ASP HB3 H 2.61 0.02 2 447 101 102 ASP N N 119.34 0.1 1 448 102 103 GLY H H 8.11 0.02 1 449 102 103 GLY HA2 H 3.76 0.02 2 450 102 103 GLY N N 105.50 0.1 1 451 103 104 ASN H H 8.15 0.02 1 452 103 104 ASN HA H 4.59 0.02 1 453 103 104 ASN HB2 H 2.58 0.02 2 454 103 104 ASN N N 116.78 0.1 1 455 104 105 GLY H H 8.25 0.02 1 456 104 105 GLY HA2 H 3.75 0.02 2 457 104 105 GLY N N 106.36 0.1 1 458 105 106 MET H H 8.07 0.02 1 459 105 106 MET HA H 4.37 0.02 1 460 105 106 MET HB2 H 1.90 0.02 2 461 105 106 MET N N 116.63 0.1 1 462 106 107 ASN H H 8.21 0.02 1 463 106 107 ASN HA H 4.54 0.02 1 464 106 107 ASN HB2 H 2.60 0.02 2 465 106 107 ASN N N 117.66 0.1 1 466 107 108 ALA H H 8.25 0.02 1 467 107 108 ALA HA H 4.11 0.02 1 468 107 108 ALA HB H 1.19 0.02 1 469 107 108 ALA N N 122.06 0.1 1 470 108 109 TRP H H 8.15 0.02 1 471 108 109 TRP HA H 4.56 0.02 1 472 108 109 TRP HB2 H 3.26 0.02 2 473 108 109 TRP HB3 H 3.14 0.02 2 474 108 109 TRP N N 117.05 0.1 1 475 109 110 VAL H H 7.69 0.02 1 476 109 110 VAL HA H 3.99 0.02 1 477 109 110 VAL HB H 2.03 0.02 1 478 109 110 VAL HG1 H 0.87 0.02 2 479 109 110 VAL N N 115.77 0.1 1 480 110 111 ALA H H 7.99 0.02 1 481 110 111 ALA HA H 4.22 0.02 1 482 110 111 ALA HB H 1.26 0.02 1 483 110 111 ALA N N 122.68 0.1 1 484 111 112 TRP H H 7.98 0.02 1 485 111 112 TRP HA H 4.44 0.02 1 486 111 112 TRP HB2 H 3.25 0.02 2 487 111 112 TRP HB3 H 3.07 0.02 2 488 111 112 TRP N N 117.45 0.1 1 489 113 114 ASN H H 8.12 0.02 1 490 113 114 ASN HA H 4.58 0.02 1 491 113 114 ASN HB2 H 2.60 0.02 2 492 113 114 ASN HB3 H 2.45 0.02 2 493 113 114 ASN N N 117.11 0.1 1 494 114 115 ARG H H 7.99 0.02 1 495 114 115 ARG HA H 4.18 0.02 1 496 114 115 ARG HB2 H 1.75 0.02 2 497 114 115 ARG HB3 H 1.60 0.02 2 498 114 115 ARG N N 118.03 0.1 1 499 115 116 ALA H H 8.04 0.02 1 500 115 116 ALA HA H 4.21 0.02 1 501 115 116 ALA HB H 1.26 0.02 1 502 115 116 ALA N N 120.71 0.1 1 503 116 117 LYS H H 7.92 0.02 1 504 116 117 LYS HA H 4.22 0.02 1 505 116 117 LYS HB2 H 1.75 0.02 2 506 116 117 LYS HB3 H 1.61 0.02 2 507 116 117 LYS HG2 H 1.39 0.02 2 508 116 117 LYS N N 116.56 0.1 1 509 117 118 GLY H H 8.10 0.02 1 510 117 118 GLY HA2 H 3.88 0.02 2 511 117 118 GLY HA3 H 3.79 0.02 2 512 117 118 GLY N N 105.99 0.1 1 513 118 119 THR H H 7.85 0.02 1 514 118 119 THR HA H 4.31 0.02 1 515 118 119 THR HB H 4.03 0.02 1 516 118 119 THR HG2 H 1.10 0.02 1 517 118 119 THR N N 110.84 0.1 1 518 119 120 ASP H H 8.34 0.02 1 519 119 120 ASP HA H 4.64 0.02 1 520 119 120 ASP HB2 H 2.77 0.02 2 521 119 120 ASP HB3 H 2.61 0.02 2 522 119 120 ASP N N 119.64 0.1 1 523 120 121 VAL H H 7.76 0.02 1 524 120 121 VAL HA H 4.07 0.02 1 525 120 121 VAL HB H 2.01 0.02 1 526 120 121 VAL HG1 H 0.85 0.02 2 527 120 121 VAL N N 115.75 0.1 1 528 121 122 GLN H H 8.12 0.02 1 529 121 122 GLN HA H 4.18 0.02 1 530 121 122 GLN HB2 H 1.96 0.02 2 531 121 122 GLN HB3 H 1.80 0.02 2 532 121 122 GLN HG2 H 2.18 0.02 2 533 121 122 GLN N N 120.37 0.1 1 534 122 123 ALA H H 7.94 0.02 1 535 122 123 ALA HA H 4.23 0.02 1 536 122 123 ALA HB H 1.19 0.02 1 537 122 123 ALA N N 120.66 0.1 1 538 123 124 TRP H H 8.05 0.02 1 539 123 124 TRP HA H 4.57 0.02 1 540 123 124 TRP HB2 H 3.20 0.02 2 541 123 124 TRP HB3 H 3.05 0.02 2 542 123 124 TRP N N 117.92 0.1 1 543 124 125 ILE H H 7.89 0.02 1 544 124 125 ILE HA H 4.19 0.02 1 545 124 125 ILE HB H 1.75 0.02 1 546 124 125 ILE HD1 H 0.82 0.02 1 547 124 125 ILE HG12 H 1.09 0.02 2 548 124 125 ILE N N 116.97 0.1 1 549 125 126 ARG H H 8.09 0.02 1 550 125 126 ARG HA H 4.29 0.02 1 551 125 126 ARG HB2 H 1.74 0.02 2 552 125 126 ARG HB3 H 1.58 0.02 2 553 125 126 ARG N N 121.31 0.1 1 554 126 127 GLY H H 8.17 0.02 1 555 126 127 GLY HA2 H 3.82 0.02 2 556 126 127 GLY N N 106.15 0.1 1 557 127 128 CYS H H 8.30 0.02 1 558 127 128 CYS HA H 4.63 0.02 1 559 127 128 CYS HB2 H 3.14 0.02 2 560 127 128 CYS HB3 H 2.87 0.02 2 561 127 128 CYS N N 116.09 0.1 1 562 128 129 ARG H H 8.19 0.02 1 563 128 129 ARG HA H 4.31 0.02 1 564 128 129 ARG HB2 H 1.74 0.02 2 565 128 129 ARG HB3 H 1.56 0.02 2 566 128 129 ARG N N 119.38 0.1 1 stop_ save_