data_11051 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Disulfide-free variant of hen lysozyme: 0SS ; _BMRB_accession_number 11051 _BMRB_flat_file_name bmr11051.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" 454 "15N chemical shifts" 125 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 11052 ; two-disulfide variant of lysozyme 2SS[6-127, 64-80] with Cys6-Cys127 and Cys64-Cys80 ; stop_ 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 0SS-variant _Enzyme_commission_number 3.2.1.17 loop_ _Mol_system_component_name _Mol_label 0SS-variant $entity_1 stop_ _System_molecular_weight 14204 _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 0SS-variant _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MKVFGRSELAAAMKRHGLDN YRGYSLGNWVAAAKFESNFN TQATNRNTDGSTDYGILQIN SRWWANDGRTPGSRNLANIP ASALLSSDITASVNAAKKIV SDGNGMNAWVAWRNRAKGTD VQAWIRGARL ; 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 SER 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 ALA 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 ALA 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 ALA 129 128 ARG 130 129 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 BMRB 11052 2SS(6-127_64-80) 100.00 130 96.92 96.92 3.91e-85 BMRB 11459 1SS[6-127] 100.00 130 98.46 98.46 1.28e-85 BMRB 11460 1SS[30-115] 100.00 130 98.46 98.46 8.38e-86 BMRB 11461 1SS[64-80] 100.00 130 98.46 98.46 8.38e-86 BMRB 11462 1SS[76-94] 100.00 130 98.46 98.46 8.38e-86 BMRB 15198 all-Ala-Hen_egg_white_lysoyzme 100.00 130 99.23 100.00 6.96e-86 BMRB 18365 WT-ALA 99.23 129 99.22 100.00 5.72e-85 BMRB 18366 W28G 99.23 129 98.45 99.22 1.62e-83 BMRB 18367 W62G 99.23 129 98.45 99.22 1.62e-83 BMRB 18368 W108G 99.23 129 98.45 99.22 1.62e-83 BMRB 18369 W111G 99.23 129 98.45 99.22 1.62e-83 BMRB 18370 W123G 99.23 129 98.45 99.22 1.62e-83 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_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 0SS-variant _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 4.20 0.02 1 3 2 3 VAL HB H 1.93 0.02 1 4 2 3 VAL HG1 H 0.81 0.02 2 5 2 3 VAL N N 116.37 0.1 1 6 3 4 PHE H H 8.16 0.02 1 7 3 4 PHE HA H 4.60 0.02 1 8 3 4 PHE HB2 H 3.07 0.02 2 9 3 4 PHE HB3 H 2.83 0.02 2 10 3 4 PHE HD1 H 7.28 0.02 3 11 3 4 PHE HD2 H 7.28 0.02 3 12 3 4 PHE N N 119.95 0.1 1 13 4 5 GLY H H 8.29 0.02 1 14 4 5 GLY HA2 H 3.78 0.02 2 15 4 5 GLY HA3 H 3.86 0.02 2 16 4 5 GLY N N 106.22 0.1 1 17 5 6 ARG H H 8.18 0.02 1 18 5 6 ARG HA H 4.40 0.02 1 19 5 6 ARG HB2 H 1.74 0.02 2 20 5 6 ARG HB3 H 1.57 0.02 2 21 5 6 ARG N N 118.09 0.1 1 22 6 7 SER H H 8.21 0.02 1 23 6 7 SER HA H 4.35 0.02 1 24 6 7 SER HB2 H 3.69 0.02 2 25 6 7 SER HB3 H 3.62 0.02 2 26 6 7 SER N N 114.68 0.1 1 27 7 8 GLU H H 8.22 0.02 1 28 7 8 GLU HA H 4.25 0.02 1 29 7 8 GLU HB2 H 1.97 0.02 2 30 7 8 GLU HB3 H 1.83 0.02 2 31 7 8 GLU HG2 H 2.31 0.02 2 32 7 8 GLU N N 120.19 0.1 1 33 8 9 LEU H H 8.00 0.02 1 34 8 9 LEU HA H 4.24 0.02 1 35 8 9 LEU HB2 H 1.51 0.02 2 36 8 9 LEU HD1 H 0.88 0.02 2 37 8 9 LEU N N 118.78 0.1 1 38 9 10 ALA H H 8.06 0.02 1 39 9 10 ALA HA H 4.20 0.02 1 40 9 10 ALA HB H 1.28 0.02 1 41 9 10 ALA N N 120.88 0.1 1 42 10 11 ALA H H 7.93 0.02 1 43 10 11 ALA HA H 4.20 0.02 1 44 10 11 ALA HB H 1.26 0.02 1 45 10 11 ALA N N 118.87 0.1 1 46 11 12 ALA H H 7.98 0.02 1 47 11 12 ALA HA H 4.22 0.02 1 48 11 12 ALA HB H 1.26 0.02 1 49 11 12 ALA N N 118.93 0.1 1 50 12 13 MET H H 7.94 0.02 1 51 12 13 MET HA H 4.32 0.02 1 52 12 13 MET HB2 H 1.88 0.02 2 53 12 13 MET HB3 H 1.95 0.02 2 54 12 13 MET HG2 H 2.53 0.02 2 55 12 13 MET HG3 H 2.49 0.02 2 56 12 13 MET N N 115.56 0.1 1 57 13 14 LYS H H 7.89 0.02 1 58 13 14 LYS HA H 4.27 0.02 1 59 13 14 LYS HB2 H 1.69 0.02 2 60 13 14 LYS HB3 H 1.57 0.02 2 61 13 14 LYS HG2 H 1.34 0.02 2 62 13 14 LYS N N 117.72 0.1 1 63 14 15 ARG H H 8.01 0.02 1 64 14 15 ARG N N 118.01 0.1 1 65 15 16 HIS H H 8.16 0.02 1 66 15 16 HIS HA H 4.59 0.02 1 67 15 16 HIS HB2 H 3.11 0.02 2 68 15 16 HIS HB3 H 3.02 0.02 2 69 15 16 HIS N N 115.78 0.1 1 70 16 17 GLY H H 8.31 0.02 1 71 16 17 GLY HA2 H 3.90 0.02 2 72 16 17 GLY HA3 H 3.75 0.02 2 73 16 17 GLY N N 106.75 0.1 1 74 17 18 LEU H H 8.17 0.02 1 75 17 18 LEU HA H 4.39 0.02 1 76 17 18 LEU HB2 H 1.51 0.02 2 77 17 18 LEU HD1 H 0.88 0.02 2 78 17 18 LEU N N 118.90 0.1 1 79 18 19 ASP H H 8.34 0.02 1 80 18 19 ASP HA H 4.58 0.02 1 81 18 19 ASP HB2 H 2.74 0.02 2 82 18 19 ASP HB3 H 2.56 0.02 2 83 18 19 ASP N N 117.45 0.1 1 84 19 20 ASN H H 8.04 0.02 1 85 19 20 ASN HB2 H 2.54 0.02 2 86 19 20 ASN HB3 H 2.40 0.02 2 87 19 20 ASN N N 116.63 0.1 1 88 20 21 TYR H H 7.84 0.02 1 89 20 21 TYR HA H 4.42 0.02 1 90 20 21 TYR HB2 H 2.94 0.02 2 91 20 21 TYR HB3 H 2.73 0.02 2 92 20 21 TYR N N 116.79 0.1 1 93 21 22 ARG H H 8.12 0.02 1 94 21 22 ARG HA H 4.26 0.02 1 95 21 22 ARG HB2 H 1.73 0.02 2 96 21 22 ARG HB3 H 1.56 0.02 2 97 21 22 ARG N N 118.11 0.1 1 98 22 23 GLY H H 7.99 0.02 1 99 22 23 GLY HA2 H 3.70 0.02 2 100 22 23 GLY N N 106.05 0.1 1 101 23 24 TYR H H 8.02 0.02 1 102 23 24 TYR HA H 4.55 0.02 1 103 23 24 TYR HB2 H 2.95 0.02 2 104 23 24 TYR HB3 H 2.68 0.02 2 105 23 24 TYR N N 116.54 0.1 1 106 24 25 SER H H 8.27 0.02 1 107 24 25 SER HA H 4.39 0.02 1 108 24 25 SER HB2 H 3.65 0.02 2 109 24 25 SER N N 114.40 0.1 1 110 25 26 LEU H H 8.13 0.02 1 111 25 26 LEU HA H 4.36 0.02 1 112 25 26 LEU HB2 H 1.55 0.02 2 113 25 26 LEU HD1 H 0.88 0.02 2 114 25 26 LEU N N 120.84 0.1 1 115 26 27 GLY H H 8.19 0.02 1 116 26 27 GLY HA2 H 3.71 0.02 2 117 26 27 GLY N N 105.42 0.1 1 118 27 28 ASN H H 8.12 0.02 1 119 27 28 ASN HA H 4.62 0.02 1 120 27 28 ASN HB2 H 2.58 0.02 2 121 27 28 ASN HB3 H 2.43 0.02 2 122 27 28 ASN N N 117.07 0.1 1 123 28 29 TRP H H 8.16 0.02 1 124 28 29 TRP HA H 4.50 0.02 1 125 28 29 TRP HB2 H 3.21 0.02 2 126 28 29 TRP HB3 H 3.05 0.02 2 127 28 29 TRP HZ3 H 7.19 0.02 1 128 28 29 TRP N N 119.52 0.1 1 129 29 30 VAL H H 7.84 0.02 1 130 29 30 VAL HA H 4.04 0.02 1 131 29 30 VAL HB H 2.03 0.02 1 132 29 30 VAL HG1 H 0.87 0.02 2 133 29 30 VAL N N 115.82 0.1 1 134 30 31 ALA H H 7.97 0.02 1 135 30 31 ALA HA H 4.23 0.02 1 136 30 31 ALA HB H 1.26 0.02 1 137 30 31 ALA N N 122.72 0.1 1 138 31 32 ALA H H 7.89 0.02 1 139 31 32 ALA HA H 4.22 0.02 1 140 31 32 ALA HB H 1.25 0.02 1 141 31 32 ALA N N 119.00 0.1 1 142 32 33 ALA H H 7.94 0.02 1 143 32 33 ALA HA H 4.21 0.02 1 144 32 33 ALA HB H 1.23 0.02 1 145 32 33 ALA N N 119.25 0.1 1 146 33 34 LYS H H 7.86 0.02 1 147 33 34 LYS HB2 H 1.58 0.02 2 148 33 34 LYS N N 116.07 0.1 1 149 34 35 PHE H H 7.92 0.02 1 150 34 35 PHE HA H 4.55 0.02 1 151 34 35 PHE HB2 H 3.12 0.02 2 152 34 35 PHE HB3 H 2.85 0.02 2 153 34 35 PHE N N 116.19 0.1 1 154 35 36 GLU H H 8.08 0.02 1 155 35 36 GLU HA H 4.35 0.02 1 156 35 36 GLU HB2 H 1.98 0.02 2 157 35 36 GLU HB3 H 1.83 0.02 2 158 35 36 GLU HG2 H 2.32 0.02 2 159 35 36 GLU N N 117.35 0.1 1 160 36 37 SER H H 7.93 0.02 1 161 36 37 SER HA H 4.35 0.02 1 162 36 37 SER HB2 H 3.63 0.02 2 163 36 37 SER HB3 H 3.58 0.02 2 164 36 37 SER N N 113.46 0.1 1 165 37 38 ASN H H 8.20 0.02 1 166 37 38 ASN HA H 4.57 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 118.78 0.1 1 170 38 39 PHE H H 8.07 0.02 1 171 38 39 PHE HA H 4.48 0.02 1 172 38 39 PHE HB2 H 3.08 0.02 2 173 38 39 PHE HB3 H 2.80 0.02 2 174 38 39 PHE N N 116.33 0.1 1 175 39 40 ASN H H 8.34 0.02 1 176 39 40 ASN HA H 4.67 0.02 1 177 39 40 ASN HB2 H 2.68 0.02 2 178 39 40 ASN HB3 H 2.51 0.02 2 179 39 40 ASN N N 117.89 0.1 1 180 40 41 THR H H 7.76 0.02 1 181 40 41 THR HA H 4.19 0.02 1 182 40 41 THR HB H 4.10 0.02 1 183 40 41 THR HG2 H 1.09 0.02 1 184 40 41 THR N N 111.24 0.1 1 185 41 42 GLN H H 8.02 0.02 1 186 41 42 GLN HA H 4.28 0.02 1 187 41 42 GLN HB2 H 1.80 0.02 2 188 41 42 GLN HB3 H 1.99 0.02 2 189 41 42 GLN HG2 H 2.15 0.02 2 190 41 42 GLN N N 118.42 0.1 1 191 42 43 ALA H H 7.99 0.02 1 192 42 43 ALA HA H 4.36 0.02 1 193 42 43 ALA HB H 1.27 0.02 1 194 42 43 ALA N N 121.34 0.1 1 195 43 44 THR H H 7.75 0.02 1 196 43 44 THR HA H 4.25 0.02 1 197 43 44 THR HB H 4.03 0.02 1 198 43 44 THR HG2 H 1.08 0.02 1 199 43 44 THR N N 109.70 0.1 1 200 44 45 ASN H H 8.09 0.02 1 201 44 45 ASN HA H 4.58 0.02 1 202 44 45 ASN HB2 H 2.60 0.02 2 203 44 45 ASN HB3 H 2.55 0.02 2 204 44 45 ASN N N 118.62 0.1 1 205 45 46 ARG H H 8.03 0.02 1 206 45 46 ARG HA H 4.27 0.02 1 207 45 46 ARG HB2 H 1.76 0.02 2 208 45 46 ARG HB3 H 1.56 0.02 2 209 45 46 ARG N N 117.59 0.1 1 210 46 47 ASN H H 8.26 0.02 1 211 46 47 ASN HA H 4.63 0.02 1 212 46 47 ASN HB2 H 2.66 0.02 2 213 46 47 ASN HB3 H 2.52 0.02 2 214 46 47 ASN N N 117.80 0.1 1 215 47 48 THR H H 7.72 0.02 1 216 47 48 THR HA H 4.20 0.02 1 217 47 48 THR HB H 4.10 0.02 1 218 47 48 THR HG2 H 1.08 0.02 1 219 47 48 THR N N 110.76 0.1 1 220 48 49 ASP H H 8.27 0.02 1 221 48 49 ASP HA H 4.60 0.02 1 222 48 49 ASP HB2 H 2.78 0.02 2 223 48 49 ASP HB3 H 2.61 0.02 2 224 48 49 ASP N N 118.24 0.1 1 225 49 50 GLY H H 8.00 0.02 1 226 49 50 GLY HA2 H 3.83 0.02 2 227 49 50 GLY HA3 H 3.75 0.02 2 228 49 50 GLY N N 105.11 0.1 1 229 50 51 SER H H 7.95 0.02 1 230 50 51 SER HA H 4.46 0.02 1 231 50 51 SER HB2 H 3.63 0.02 2 232 50 51 SER N N 112.83 0.1 1 233 51 52 THR H H 7.86 0.02 1 234 51 52 THR HA H 4.31 0.02 1 235 51 52 THR HB H 4.08 0.02 1 236 51 52 THR HG2 H 1.07 0.02 1 237 51 52 THR N N 112.16 0.1 1 238 52 53 ASP H H 8.21 0.02 1 239 52 53 ASP HA H 4.58 0.02 1 240 52 53 ASP HB2 H 2.71 0.02 2 241 52 53 ASP HB3 H 2.46 0.02 2 242 52 53 ASP N N 118.51 0.1 1 243 53 54 TYR H H 7.88 0.02 1 244 53 54 TYR HA H 4.37 0.02 1 245 53 54 TYR HB2 H 2.92 0.02 2 246 53 54 TYR HB3 H 2.75 0.02 2 247 53 54 TYR N N 116.86 0.1 1 248 54 55 GLY H H 8.19 0.02 1 249 54 55 GLY HA2 H 3.76 0.02 2 250 54 55 GLY N N 106.32 0.1 1 251 55 56 ILE H H 7.80 0.02 1 252 55 56 ILE HA H 4.22 0.02 1 253 55 56 ILE HB H 1.75 0.02 1 254 55 56 ILE HD1 H 0.86 0.02 1 255 55 56 ILE HG12 H 1.45 0.02 2 256 55 56 ILE HG13 H 1.12 0.02 2 257 55 56 ILE N N 116.00 0.1 1 258 56 57 LEU H H 8.08 0.02 1 259 56 57 LEU HA H 4.32 0.02 1 260 56 57 LEU HB2 H 1.49 0.02 2 261 56 57 LEU HB3 H 1.63 0.02 2 262 56 57 LEU N N 121.90 0.1 1 263 57 58 GLN H H 8.01 0.02 1 264 57 58 GLN HA H 4.22 0.02 1 265 57 58 GLN HB2 H 1.80 0.02 2 266 57 58 GLN HB3 H 1.89 0.02 2 267 57 58 GLN HG2 H 2.12 0.02 2 268 57 58 GLN N N 118.74 0.1 1 269 58 59 ILE H H 7.80 0.02 1 270 58 59 ILE HA H 4.20 0.02 1 271 58 59 ILE HB H 1.73 0.02 1 272 58 59 ILE HD1 H 0.84 0.02 1 273 58 59 ILE HG12 H 1.44 0.02 2 274 58 59 ILE HG13 H 1.09 0.02 2 275 58 59 ILE N N 116.92 0.1 1 276 59 60 ASN H H 8.26 0.02 1 277 59 60 ASN HA H 4.65 0.02 1 278 59 60 ASN HB2 H 2.65 0.02 2 279 59 60 ASN HB3 H 2.50 0.02 2 280 59 60 ASN N N 120.62 0.1 1 281 60 61 SER H H 7.97 0.02 1 282 60 61 SER HA H 4.25 0.02 1 283 60 61 SER HB2 H 3.66 0.02 2 284 60 61 SER HB3 H 3.57 0.02 2 285 60 61 SER N N 114.25 0.1 1 286 61 62 ARG H H 8.16 0.02 1 287 61 62 ARG HA H 4.24 0.02 1 288 61 62 ARG HB2 H 1.56 0.02 2 289 61 62 ARG N N 119.55 0.1 1 290 62 63 TRP H H 7.88 0.02 1 291 62 63 TRP HA H 4.50 0.02 1 292 62 63 TRP HB2 H 3.15 0.02 2 293 62 63 TRP HB3 H 2.93 0.02 2 294 62 63 TRP HZ3 H 7.16 0.02 1 295 62 63 TRP N N 117.94 0.1 1 296 63 64 TRP H H 7.96 0.02 1 297 63 64 TRP HA H 4.56 0.02 1 298 63 64 TRP HB2 H 3.19 0.02 2 299 63 64 TRP HB3 H 3.02 0.02 2 300 63 64 TRP HZ3 H 7.17 0.02 1 301 63 64 TRP N N 118.60 0.1 1 302 64 65 ALA H H 8.02 0.02 1 303 64 65 ALA HA H 4.19 0.02 1 304 64 65 ALA HB H 1.26 0.02 1 305 64 65 ALA N N 121.16 0.1 1 306 65 66 ASN H H 8.17 0.02 1 307 65 66 ASN HA H 4.59 0.02 1 308 65 66 ASN HB2 H 2.68 0.02 2 309 65 66 ASN HB3 H 2.53 0.02 2 310 65 66 ASN N N 115.88 0.1 1 311 66 67 ASP H H 8.31 0.02 1 312 66 67 ASP N N 117.51 0.1 1 313 67 68 GLY H H 8.23 0.02 1 314 67 68 GLY HA2 H 3.72 0.02 2 315 67 68 GLY N N 104.98 0.1 1 316 68 69 ARG H H 7.83 0.02 1 317 68 69 ARG N N 116.87 0.1 1 318 71 72 GLY H H 8.22 0.02 1 319 71 72 GLY HA2 H 3.76 0.02 2 320 71 72 GLY N N 105.33 0.1 1 321 72 73 SER H H 7.90 0.02 1 322 72 73 SER HA H 4.36 0.02 1 323 72 73 SER HB2 H 3.64 0.02 2 324 72 73 SER N N 112.74 0.1 1 325 73 74 ARG H H 8.19 0.02 1 326 73 74 ARG HA H 4.31 0.02 1 327 73 74 ARG HB2 H 1.76 0.02 2 328 73 74 ARG HG2 H 1.56 0.02 2 329 73 74 ARG N N 119.55 0.1 1 330 74 75 ASN H H 8.15 0.02 1 331 74 75 ASN HA H 4.53 0.02 1 332 74 75 ASN HB2 H 2.55 0.02 2 333 74 75 ASN HB3 H 2.40 0.02 2 334 74 75 ASN N N 117.55 0.1 1 335 75 76 LEU H H 7.98 0.02 1 336 75 76 LEU HB2 H 1.51 0.02 2 337 75 76 LEU N N 119.03 0.1 1 338 76 77 ALA H H 7.97 0.02 1 339 76 77 ALA HA H 4.21 0.02 1 340 76 77 ALA HB H 1.25 0.02 1 341 76 77 ALA N N 119.26 0.1 1 342 77 78 ASN H H 8.04 0.02 1 343 77 78 ASN HA H 4.56 0.02 1 344 77 78 ASN HB2 H 2.62 0.02 2 345 77 78 ASN HB3 H 2.40 0.02 2 346 77 78 ASN N N 115.76 0.1 1 347 78 79 ILE H H 7.61 0.02 1 348 78 79 ILE HA H 4.35 0.02 1 349 78 79 ILE HB H 1.76 0.02 1 350 78 79 ILE HD1 H 0.90 0.02 1 351 78 79 ILE HG12 H 1.51 0.02 2 352 78 79 ILE HG13 H 1.07 0.02 2 353 78 79 ILE N N 116.97 0.1 1 354 79 80 PRO HA H 4.38 0.02 1 355 79 80 PRO HB2 H 1.89 0.02 2 356 79 80 PRO HB3 H 2.08 0.02 2 357 79 80 PRO HD2 H 3.72 0.02 2 358 79 80 PRO HD3 H 3.58 0.02 2 359 80 81 ALA H H 8.26 0.02 1 360 80 81 ALA HA H 4.21 0.02 1 361 80 81 ALA HB H 1.27 0.02 1 362 80 81 ALA N N 120.83 0.1 1 363 81 82 SER H H 7.89 0.02 1 364 81 82 SER HA H 4.24 0.02 1 365 81 82 SER HB2 H 3.68 0.02 2 366 81 82 SER HB3 H 3.59 0.02 2 367 81 82 SER N N 110.88 0.1 1 368 82 83 ALA H H 8.03 0.02 1 369 82 83 ALA HA H 4.28 0.02 1 370 82 83 ALA HB H 1.27 0.02 1 371 82 83 ALA N N 122.08 0.1 1 372 83 84 LEU H H 7.84 0.02 1 373 83 84 LEU HB2 H 1.52 0.02 2 374 83 84 LEU N N 116.79 0.1 1 375 84 85 LEU H H 7.79 0.02 1 376 84 85 LEU HA H 4.34 0.02 1 377 84 85 LEU HD1 H 0.87 0.02 2 378 84 85 LEU N N 118.05 0.1 1 379 85 86 SER H H 7.88 0.02 1 380 85 86 SER HA H 4.33 0.02 1 381 85 86 SER HB2 H 3.62 0.02 2 382 85 86 SER N N 113.02 0.1 1 383 86 87 SER H H 7.93 0.02 1 384 86 87 SER HA H 4.35 0.02 1 385 86 87 SER HB2 H 3.66 0.02 2 386 86 87 SER HB3 H 3.59 0.02 2 387 86 87 SER N N 114.36 0.1 1 388 87 88 ASP H H 8.30 0.02 1 389 87 88 ASP HA H 4.62 0.02 1 390 87 88 ASP HB2 H 2.75 0.02 2 391 87 88 ASP HB3 H 2.55 0.02 2 392 87 88 ASP N N 119.12 0.1 1 393 88 89 ILE H H 7.73 0.02 1 394 88 89 ILE HA H 4.23 0.02 1 395 88 89 ILE HB H 1.79 0.02 1 396 88 89 ILE HD1 H 0.86 0.02 1 397 88 89 ILE HG12 H 1.46 0.02 2 398 88 89 ILE HG13 H 1.11 0.02 2 399 88 89 ILE N N 116.04 0.1 1 400 89 90 THR H H 7.84 0.02 1 401 89 90 THR HA H 4.19 0.02 1 402 89 90 THR HB H 4.02 0.02 1 403 89 90 THR HG2 H 1.07 0.02 1 404 89 90 THR N N 114.68 0.1 1 405 90 91 ALA H H 7.94 0.02 1 406 90 91 ALA HA H 4.37 0.02 1 407 90 91 ALA HB H 1.28 0.02 1 408 90 91 ALA N N 122.12 0.1 1 409 91 92 SER H H 8.02 0.02 1 410 91 92 SER HA H 4.35 0.02 1 411 91 92 SER HB2 H 3.65 0.02 2 412 91 92 SER N N 112.84 0.1 1 413 92 93 VAL H H 7.80 0.02 1 414 92 93 VAL HA H 4.16 0.02 1 415 92 93 VAL HB H 2.02 0.02 1 416 92 93 VAL HG1 H 0.88 0.02 2 417 92 93 VAL N N 116.30 0.1 1 418 93 94 ASN H H 8.15 0.02 1 419 93 94 ASN HA H 4.52 0.02 1 420 93 94 ASN HB2 H 2.61 0.02 2 421 93 94 ASN HB3 H 2.48 0.02 2 422 93 94 ASN N N 119.08 0.1 1 423 94 95 ALA H H 8.02 0.02 1 424 94 95 ALA HB H 1.27 0.02 1 425 94 95 ALA N N 121.16 0.1 1 426 95 96 ALA H H 8.00 0.02 1 427 95 96 ALA HB H 1.29 0.02 1 428 95 96 ALA N N 118.78 0.1 1 429 96 97 LYS H H 7.79 0.02 1 430 96 97 LYS HB2 H 1.58 0.02 2 431 96 97 LYS HG2 H 1.38 0.02 2 432 96 97 LYS N N 115.91 0.1 1 433 97 98 LYS H H 7.90 0.02 1 434 97 98 LYS N N 117.96 0.1 1 435 98 99 ILE H H 7.85 0.02 1 436 98 99 ILE HA H 4.23 0.02 1 437 98 99 ILE HB H 1.77 0.02 1 438 98 99 ILE HD1 H 0.86 0.02 1 439 98 99 ILE HG12 H 1.11 0.02 2 440 98 99 ILE N N 117.29 0.1 1 441 99 100 VAL H H 7.87 0.02 1 442 99 100 VAL HA H 4.24 0.02 1 443 99 100 VAL HB H 2.03 0.02 1 444 99 100 VAL HG1 H 0.86 0.02 2 445 99 100 VAL N N 118.05 0.1 1 446 100 101 SER H H 7.92 0.02 1 447 100 101 SER HA H 4.38 0.02 1 448 100 101 SER HB2 H 3.65 0.02 2 449 100 101 SER HB3 H 3.58 0.02 2 450 100 101 SER N N 115.41 0.1 1 451 101 102 ASP H H 8.35 0.02 1 452 101 102 ASP HA H 4.64 0.02 1 453 101 102 ASP HB2 H 2.75 0.02 2 454 101 102 ASP HB3 H 2.59 0.02 2 455 101 102 ASP N N 119.38 0.1 1 456 102 103 GLY H H 8.09 0.02 1 457 102 103 GLY HA2 H 3.77 0.02 2 458 102 103 GLY N N 105.33 0.1 1 459 103 104 ASN H H 8.14 0.02 1 460 103 104 ASN HA H 4.57 0.02 1 461 103 104 ASN HB2 H 2.57 0.02 2 462 103 104 ASN N N 116.74 0.1 1 463 104 105 GLY H H 8.24 0.02 1 464 104 105 GLY HA2 H 3.75 0.02 2 465 104 105 GLY N N 106.25 0.1 1 466 105 106 MET H H 8.06 0.02 1 467 105 106 MET HA H 4.39 0.02 1 468 105 106 MET HB2 H 1.88 0.02 2 469 105 106 MET N N 116.32 0.1 1 470 106 107 ASN H H 8.21 0.02 1 471 106 107 ASN HA H 4.56 0.02 1 472 106 107 ASN HB2 H 2.63 0.02 2 473 106 107 ASN HB3 H 2.55 0.02 2 474 106 107 ASN N N 117.65 0.1 1 475 107 108 ALA H H 8.20 0.02 1 476 107 108 ALA HA H 4.15 0.02 1 477 107 108 ALA HB H 1.19 0.02 1 478 107 108 ALA N N 121.72 0.1 1 479 108 109 TRP H H 8.15 0.02 1 480 108 109 TRP HA H 4.53 0.02 1 481 108 109 TRP HB2 H 3.24 0.02 2 482 108 109 TRP HB3 H 3.11 0.02 2 483 108 109 TRP HZ3 H 7.20 0.02 1 484 108 109 TRP N N 117.03 0.1 1 485 109 110 VAL H H 7.67 0.02 1 486 109 110 VAL HA H 4.08 0.02 1 487 109 110 VAL HB H 2.01 0.02 1 488 109 110 VAL HG1 H 0.86 0.02 2 489 109 110 VAL N N 115.35 0.1 1 490 110 111 ALA H H 7.99 0.02 1 491 110 111 ALA HA H 4.27 0.02 1 492 110 111 ALA HB H 1.26 0.02 1 493 110 111 ALA N N 122.78 0.1 1 494 111 112 TRP H H 7.97 0.02 1 495 111 112 TRP HA H 4.99 0.02 1 496 111 112 TRP HB2 H 3.22 0.02 2 497 111 112 TRP HB3 H 3.05 0.02 2 498 111 112 TRP HZ3 H 7.19 0.02 1 499 111 112 TRP N N 117.44 0.1 1 500 112 113 ARG H H 8.06 0.02 1 501 112 113 ARG N N 117.89 0.1 1 502 113 114 ASN H H 8.13 0.02 1 503 113 114 ASN HA H 4.56 0.02 1 504 113 114 ASN HB2 H 2.63 0.02 2 505 113 114 ASN HB3 H 2.48 0.02 2 506 113 114 ASN N N 117.36 0.1 1 507 114 115 ARG H H 8.01 0.02 1 508 114 115 ARG HA H 4.23 0.02 1 509 114 115 ARG HB2 H 1.75 0.02 2 510 114 115 ARG HB3 H 1.58 0.02 2 511 114 115 ARG N N 118.01 0.1 1 512 115 116 ALA H H 8.04 0.02 1 513 115 116 ALA HA H 4.25 0.02 1 514 115 116 ALA HB H 1.27 0.02 1 515 115 116 ALA N N 120.66 0.1 1 516 116 117 LYS H H 7.92 0.02 1 517 116 117 LYS HB2 H 1.73 0.02 2 518 116 117 LYS HB3 H 1.59 0.02 2 519 116 117 LYS HG2 H 1.37 0.02 2 520 116 117 LYS N N 116.51 0.1 1 521 117 118 GLY H H 8.10 0.02 1 522 117 118 GLY HA2 H 3.89 0.02 2 523 117 118 GLY HA3 H 3.79 0.02 2 524 117 118 GLY N N 105.97 0.1 1 525 118 119 THR H H 7.85 0.02 1 526 118 119 THR HA H 4.33 0.02 1 527 118 119 THR HB H 4.02 0.02 1 528 118 119 THR HG2 H 1.09 0.02 1 529 118 119 THR N N 110.67 0.1 1 530 119 120 ASP H H 8.32 0.02 1 531 119 120 ASP HA H 4.66 0.02 1 532 119 120 ASP HB2 H 2.77 0.02 2 533 119 120 ASP HB3 H 2.61 0.02 2 534 119 120 ASP N N 119.56 0.1 1 535 120 121 VAL H H 7.73 0.02 1 536 120 121 VAL HA H 4.12 0.02 1 537 120 121 VAL HB H 1.99 0.02 1 538 120 121 VAL HG1 H 0.85 0.02 2 539 120 121 VAL N N 115.31 0.1 1 540 121 122 GLN H H 8.11 0.02 1 541 121 122 GLN HA H 4.21 0.02 1 542 121 122 GLN HB2 H 1.91 0.02 2 543 121 122 GLN HB3 H 1.78 0.02 2 544 121 122 GLN HG2 H 2.16 0.02 2 545 121 122 GLN N N 120.42 0.1 1 546 122 123 ALA H H 7.92 0.02 1 547 122 123 ALA HA H 4.27 0.02 1 548 122 123 ALA HB H 1.20 0.02 1 549 122 123 ALA N N 120.58 0.1 1 550 123 124 TRP H H 8.08 0.02 1 551 123 124 TRP HA H 4.59 0.02 1 552 123 124 TRP HB2 H 3.18 0.02 2 553 123 124 TRP HB3 H 2.99 0.02 2 554 123 124 TRP N N 118.07 0.1 1 555 124 125 ILE H H 7.84 0.02 1 556 124 125 ILE HA H 4.22 0.02 1 557 124 125 ILE HB H 1.74 0.02 1 558 124 125 ILE HD1 H 0.85 0.02 1 559 124 125 ILE HG12 H 1.10 0.02 2 560 124 125 ILE N N 116.79 0.1 1 561 125 126 ARG H H 8.09 0.02 1 562 125 126 ARG HA H 4.28 0.02 1 563 125 126 ARG HB2 H 1.72 0.02 2 564 125 126 ARG HB3 H 1.59 0.02 2 565 125 126 ARG N N 121.20 0.1 1 566 126 127 GLY H H 8.19 0.02 1 567 126 127 GLY HA2 H 3.76 0.02 2 568 126 127 GLY N N 106.73 0.1 1 569 127 128 ALA H H 8.00 0.02 1 570 127 128 ALA HA H 4.34 0.02 1 571 127 128 ALA HB H 1.24 0.02 1 572 127 128 ALA N N 120.30 0.1 1 573 128 129 ARG H H 8.08 0.02 1 574 128 129 ARG HA H 4.32 0.02 1 575 128 129 ARG HB2 H 1.75 0.02 2 576 128 129 ARG HB3 H 1.56 0.02 2 577 128 129 ARG N N 116.99 0.1 1 578 129 130 LEU H H 8.10 0.02 1 579 129 130 LEU N N 119.11 0.1 1 stop_ save_