data_15685 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N Chemical Shift Assignments for the complex of Epidermal Growth Factor-like 2 domain from Microneme Protein 6 (Toxoplasma gondii) with the Galectin-like domain of Microneme protein 1 ; _BMRB_accession_number 15685 _BMRB_flat_file_name bmr15685.str _Entry_type original _Submission_date 2008-03-17 _Accession_date 2008-03-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The construct contains a felxible N-terminal extension which readily degraded and was only assignable in part. The structural integrity of the EGF2 domain in complex with MIC1 was unaffected and therefore complete assignments are recorded. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sawmynaden Kovilen . . 2 Saouros Savvas . . 3 Marchant Jan . . 4 Simpson Peter . . 5 Matthews Stephen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 935 "13C chemical shifts" 764 "15N chemical shifts" 180 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-08 update author 'Swap number of residues and molecular weight of entities' 2009-08-13 update BMRB 'added PubMed ID and related entries' 2008-12-03 update BMRB 'complete entry citation' 2008-10-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15682 'unbound EGF2' 15692 'TgMIC1-CT TgMIC16-EGF2 complex' 6376 'C-terminal domain from TgMIC1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete NMR assignments for the second EGF domain of MIC6 from Toxoplasma gondii and re-assignment in complex with the galectin-like domain of MIC1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636901 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sawmynaden Kovilen . . 2 Saouros Savvas . . 3 Marchant Jan . . 4 Simpson Peter . . 5 Matthews Stephen . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 189 _Year 2008 _Details . loop_ _Keyword EGF MIC6 Microneme NMR Toxoplasma stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EGF2 - MIC1 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Epidermal Growth Factor-like domain 2' $Epidermal_Growth_Factor-like_domain_2 'Galectin-like domain (MIC1)' $Microneme_Protein_6 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_Epidermal_Growth_Factor-like_domain_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Epidermal_Growth_Factor-like_domain_2 _Molecular_mass 6362.06 _Mol_thiol_state 'all disulfide bound' _Details 'Disulphide bonds are as follows: C14 - C27; C19 - C36; C38 - C54' ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MANFVQLSETPAACSSNPCG PEAAGTCKETNSGYICRCNQ GYRISLDGTGNVTCIVRQES G ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASN 4 PHE 5 VAL 6 GLN 7 LEU 8 SER 9 GLU 10 THR 11 PRO 12 ALA 13 ALA 14 CYS 15 SER 16 SER 17 ASN 18 PRO 19 CYS 20 GLY 21 PRO 22 GLU 23 ALA 24 ALA 25 GLY 26 THR 27 CYS 28 LYS 29 GLU 30 THR 31 ASN 32 SER 33 GLY 34 TYR 35 ILE 36 CYS 37 ARG 38 CYS 39 ASN 40 GLN 41 GLY 42 TYR 43 ARG 44 ILE 45 SER 46 LEU 47 ASP 48 GLY 49 THR 50 GLY 51 ASN 52 VAL 53 THR 54 CYS 55 ILE 56 VAL 57 ARG 58 GLN 59 GLU 60 SER 61 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 15682 Epidermal_Growth_Factor-like_domain_2 100.00 61 100.00 100.00 1.34e-35 PDB 2K2S "Structure Of The Mic1-GldMIC6-Egf Complex From Toxoplasma Gondii" 100.00 61 100.00 100.00 1.34e-35 PDB 2K2T "Epidermal Growth Factor-Like Domain 2 From Toxoplasma Gondii Microneme Protein 6" 100.00 61 100.00 100.00 1.34e-35 stop_ save_ save_Microneme_Protein_6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Microneme_Protein_6 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Required for efficent assembly and correct sorting of associated protein complex' stop_ _Details . _Residue_count 138 _Mol_residue_sequence ; MKTEIHGDSTKATLEEGQQL TLTFISTKLDVAVGSCHSLV ANFLDGFLKFQTGSNSAFDV VEVEEPAGPAVLTIGLGHKG RLAVVLDYTRLNAALGSAAY VVEDSGCSSSEEVSFQGVGS GATLVVTTLGESPTAVSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 LYS 3 2 THR 4 3 GLU 5 4 ILE 6 5 HIS 7 6 GLY 8 7 ASP 9 8 SER 10 9 THR 11 10 LYS 12 11 ALA 13 12 THR 14 13 LEU 15 14 GLU 16 15 GLU 17 16 GLY 18 17 GLN 19 18 GLN 20 19 LEU 21 20 THR 22 21 LEU 23 22 THR 24 23 PHE 25 24 ILE 26 25 SER 27 26 THR 28 27 LYS 29 28 LEU 30 29 ASP 31 30 VAL 32 31 ALA 33 32 VAL 34 33 GLY 35 34 SER 36 35 CYS 37 36 HIS 38 37 SER 39 38 LEU 40 39 VAL 41 40 ALA 42 41 ASN 43 42 PHE 44 43 LEU 45 44 ASP 46 45 GLY 47 46 PHE 48 47 LEU 49 48 LYS 50 49 PHE 51 50 GLN 52 51 THR 53 52 GLY 54 53 SER 55 54 ASN 56 55 SER 57 56 ALA 58 57 PHE 59 58 ASP 60 59 VAL 61 60 VAL 62 61 GLU 63 62 VAL 64 63 GLU 65 64 GLU 66 65 PRO 67 66 ALA 68 67 GLY 69 68 PRO 70 69 ALA 71 70 VAL 72 71 LEU 73 72 THR 74 73 ILE 75 74 GLY 76 75 LEU 77 76 GLY 78 77 HIS 79 78 LYS 80 79 GLY 81 80 ARG 82 81 LEU 83 82 ALA 84 83 VAL 85 84 VAL 86 85 LEU 87 86 ASP 88 87 TYR 89 88 THR 90 89 ARG 91 90 LEU 92 91 ASN 93 92 ALA 94 93 ALA 95 94 LEU 96 95 GLY 97 96 SER 98 97 ALA 99 98 ALA 100 99 TYR 101 100 VAL 102 101 VAL 103 102 GLU 104 103 ASP 105 104 SER 106 105 GLY 107 106 CYS 108 107 SER 109 108 SER 110 109 SER 111 110 GLU 112 111 GLU 113 112 VAL 114 113 SER 115 114 PHE 116 115 GLN 117 116 GLY 118 117 VAL 119 118 GLY 120 119 SER 121 120 GLY 122 121 ALA 123 122 THR 124 123 LEU 125 124 VAL 126 125 VAL 127 126 THR 128 127 THR 129 128 LEU 130 129 GLY 131 130 GLU 132 131 SER 133 132 PRO 134 133 THR 135 134 ALA 136 135 VAL 137 136 SER 138 137 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 15692 TgMIC1-CT 100.00 138 100.00 100.00 1.14e-91 BMRB 6376 micronemal_protein 99.28 137 100.00 100.00 1.22e-90 PDB 2BVB "The C-Terminal Domain From Micronemal Protein 1 (Mic1) From Toxoplasma Gondii" 99.28 137 100.00 100.00 1.22e-90 PDB 2K2S "Structure Of The Mic1-GldMIC6-Egf Complex From Toxoplasma Gondii" 98.55 136 100.00 100.00 5.99e-90 EMBL CAA96466 "microneme [Toxoplasma gondii]" 99.28 456 100.00 100.00 2.40e-86 GB EPR59679 "microneme protein MIC1 [Toxoplasma gondii GT1]" 99.28 456 100.00 100.00 2.40e-86 GB EPT28103 "microneme protein MIC1 [Toxoplasma gondii ME49]" 99.28 456 100.00 100.00 2.48e-86 GB ESS33997 "microneme protein MIC1 [Toxoplasma gondii VEG]" 99.28 456 100.00 100.00 2.48e-86 GB KFG30856 "microneme protein MIC1 [Toxoplasma gondii p89]" 99.28 456 99.27 100.00 9.33e-86 GB KFG41657 "microneme protein MIC1 [Toxoplasma gondii FOU]" 99.28 456 100.00 100.00 2.40e-86 REF XP_002368531 "microneme protein MIC1 [Toxoplasma gondii ME49]" 99.28 456 100.00 100.00 2.48e-86 SP O00834 "RecName: Full=Micronemal protein 1; Flags: Precursor [Toxoplasma gondii]" 99.28 456 100.00 100.00 2.40e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Epidermal_Growth_Factor-like_domain_2 'Toxoplasma gondii' 5811 Eukaryota . Toxoplasma gondii $Microneme_Protein_6 'Toxoplasma gondii' 5811 Eukaryota . Toxoplasma gondii 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 $Epidermal_Growth_Factor-like_domain_2 'recombinant technology' . Escherichia coli . 'pET-32 Xa/LIC' $Microneme_Protein_6 'recombinant technology' . Escherichia coli . 'pET-32 Xa/LIC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Epidermal_Growth_Factor-like_domain_2 0.5 mM 'natural abundance' $Microneme_Protein_6 0.5 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Epidermal_Growth_Factor-like_domain_2 1-1.3 mM '[U-100% 13C; U-100% 15N]' $Microneme_Protein_6 0.5 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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 $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH temperature 308 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.9 . pH pressure 1 . atm temperature 308 . 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 water C 13 protons ppm . internal indirect . . . . water H 1 protons ppm . internal direct . . . 1.000000000 water N 15 protons ppm . internal indirect . . . . 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 'All HN and N chemical shifts for the EGF2 domain (only) are TROSY (~ 45 Hz) shifted.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCACO' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Epidermal Growth Factor-like domain 2' _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 7 7 LEU HA H 4.389 0.05 1 2 7 7 LEU HB2 H 1.663 0.05 2 3 7 7 LEU HB3 H 1.610 0.05 2 4 7 7 LEU HD1 H 0.924 0.05 2 5 7 7 LEU HD2 H 0.870 0.05 2 6 7 7 LEU HG H 1.633 0.05 1 7 7 7 LEU C C 177.288 0.5 1 8 7 7 LEU CA C 56.005 0.5 1 9 7 7 LEU CB C 43.096 0.5 1 10 7 7 LEU CD1 C 25.423 0.5 1 11 7 7 LEU CD2 C 24.077 0.5 1 12 7 7 LEU CG C 27.527 0.5 1 13 8 8 SER H H 8.193 0.05 1 14 8 8 SER HA H 4.467 0.05 1 15 8 8 SER HB2 H 3.860 0.05 2 16 8 8 SER HB3 H 3.860 0.05 2 17 8 8 SER C C 174.260 0.5 1 18 8 8 SER CA C 58.803 0.5 1 19 8 8 SER CB C 64.716 0.5 1 20 8 8 SER N N 116.732 0.5 1 21 9 9 GLU H H 8.310 0.05 1 22 9 9 GLU HA H 4.372 0.05 1 23 9 9 GLU HB2 H 2.055 0.05 2 24 9 9 GLU HB3 H 1.952 0.05 2 25 9 9 GLU HG2 H 2.272 0.05 2 26 9 9 GLU HG3 H 2.215 0.05 2 27 9 9 GLU C C 176.283 0.5 1 28 9 9 GLU CA C 57.219 0.5 1 29 9 9 GLU CB C 30.972 0.5 1 30 9 9 GLU CG C 36.868 0.5 1 31 9 9 GLU N N 123.132 0.5 1 32 10 10 THR H H 8.140 0.05 1 33 10 10 THR HA H 4.603 0.05 1 34 10 10 THR HB H 4.151 0.05 1 35 10 10 THR HG2 H 1.245 0.05 1 36 10 10 THR C C 172.702 0.5 1 37 10 10 THR CA C 60.370 0.5 1 38 10 10 THR CB C 70.294 0.5 1 39 10 10 THR CG2 C 21.925 0.5 1 40 10 10 THR N N 118.301 0.5 1 41 11 11 PRO HA H 4.415 0.05 1 42 11 11 PRO HB2 H 2.296 0.05 2 43 11 11 PRO HB3 H 1.911 0.05 2 44 11 11 PRO HD2 H 3.860 0.05 2 45 11 11 PRO HD3 H 3.721 0.05 2 46 11 11 PRO HG2 H 2.035 0.05 2 47 11 11 PRO HG3 H 1.987 0.05 2 48 11 11 PRO C C 176.403 0.5 1 49 11 11 PRO CA C 63.782 0.5 1 50 11 11 PRO CB C 32.708 0.5 1 51 11 11 PRO CD C 51.641 0.5 1 52 11 11 PRO CG C 27.868 0.5 1 53 12 12 ALA H H 8.470 0.05 1 54 12 12 ALA HA H 4.452 0.05 1 55 12 12 ALA HB H 1.455 0.05 1 56 12 12 ALA C C 179.238 0.5 1 57 12 12 ALA CA C 52.750 0.5 1 58 12 12 ALA CB C 19.325 0.5 1 59 12 12 ALA N N 126.447 0.5 1 60 13 13 ALA H H 9.063 0.05 1 61 13 13 ALA HA H 4.116 0.05 1 62 13 13 ALA HB H 1.514 0.05 1 63 13 13 ALA C C 179.745 0.5 1 64 13 13 ALA CA C 55.699 0.5 1 65 13 13 ALA CB C 20.219 0.5 1 66 13 13 ALA N N 126.119 0.5 1 67 14 14 CYS H H 9.306 0.05 1 68 14 14 CYS HA H 4.437 0.05 1 69 14 14 CYS HB2 H 3.348 0.05 2 70 14 14 CYS HB3 H 3.034 0.05 2 71 14 14 CYS C C 177.865 0.5 1 72 14 14 CYS CA C 55.886 0.5 1 73 14 14 CYS CB C 38.808 0.5 1 74 14 14 CYS N N 112.793 0.5 1 75 15 15 SER H H 8.074 0.05 1 76 15 15 SER HA H 4.225 0.05 1 77 15 15 SER HB2 H 4.021 0.05 2 78 15 15 SER HB3 H 4.021 0.05 2 79 15 15 SER C C 174.702 0.5 1 80 15 15 SER CA C 62.084 0.5 1 81 15 15 SER CB C 63.612 0.5 1 82 15 15 SER N N 119.202 0.5 1 83 16 16 SER H H 7.426 0.05 1 84 16 16 SER HA H 4.510 0.05 1 85 16 16 SER HB2 H 3.999 0.05 2 86 16 16 SER HB3 H 3.758 0.05 2 87 16 16 SER C C 173.448 0.5 1 88 16 16 SER CA C 58.380 0.5 1 89 16 16 SER CB C 63.556 0.5 1 90 16 16 SER N N 114.494 0.5 1 91 17 17 ASN H H 7.897 0.05 1 92 17 17 ASN HA H 4.623 0.05 1 93 17 17 ASN HB2 H 2.908 0.05 2 94 17 17 ASN HB3 H 2.770 0.05 2 95 17 17 ASN C C 173.792 0.5 1 96 17 17 ASN CA C 54.998 0.5 1 97 17 17 ASN CB C 37.538 0.5 1 98 17 17 ASN N N 115.934 0.5 1 99 18 18 PRO HA H 4.211 0.05 1 100 18 18 PRO HB2 H 1.791 0.05 2 101 18 18 PRO HB3 H 1.703 0.05 2 102 18 18 PRO C C 178.298 0.5 1 103 18 18 PRO CA C 65.565 0.5 1 104 18 18 PRO CB C 31.858 0.5 1 105 18 18 PRO CD C 52.150 0.5 1 106 18 18 PRO CG C 28.208 0.5 1 107 19 19 CYS H H 7.777 0.05 1 108 19 19 CYS HA H 4.605 0.05 1 109 19 19 CYS HB2 H 2.924 0.05 2 110 19 19 CYS HB3 H 2.676 0.05 2 111 19 19 CYS C C 173.081 0.5 1 112 19 19 CYS CA C 55.595 0.5 1 113 19 19 CYS CB C 37.165 0.5 1 114 19 19 CYS N N 114.737 0.5 1 115 20 20 GLY H H 7.198 0.05 1 116 20 20 GLY HA2 H 3.737 0.05 2 117 20 20 GLY HA3 H 3.737 0.05 2 118 20 20 GLY C C 171.673 0.5 1 119 20 20 GLY CA C 43.731 0.5 1 120 20 20 GLY N N 106.170 0.5 1 121 21 21 PRO HA H 4.562 0.05 1 122 21 21 PRO HB2 H 2.398 0.05 2 123 21 21 PRO HB3 H 2.069 0.05 2 124 21 21 PRO HD2 H 3.610 0.05 2 125 21 21 PRO HD3 H 3.513 0.05 2 126 21 21 PRO HG2 H 2.105 0.05 2 127 21 21 PRO HG3 H 1.914 0.05 2 128 21 21 PRO C C 176.492 0.5 1 129 21 21 PRO CA C 63.117 0.5 1 130 21 21 PRO CB C 32.820 0.5 1 131 21 21 PRO CD C 49.801 0.5 1 132 21 21 PRO CG C 27.726 0.5 1 133 22 22 GLU H H 8.571 0.05 1 134 22 22 GLU HA H 4.079 0.05 1 135 22 22 GLU HB2 H 2.033 0.05 2 136 22 22 GLU HB3 H 1.966 0.05 2 137 22 22 GLU HG2 H 2.345 0.05 2 138 22 22 GLU HG3 H 2.282 0.05 2 139 22 22 GLU C C 177.805 0.5 1 140 22 22 GLU CA C 60.257 0.5 1 141 22 22 GLU CB C 29.871 0.5 1 142 22 22 GLU CG C 37.199 0.5 1 143 22 22 GLU N N 121.891 0.5 1 144 23 23 ALA H H 8.019 0.05 1 145 23 23 ALA HA H 3.929 0.05 1 146 23 23 ALA HB H 1.309 0.05 1 147 23 23 ALA C C 178.865 0.5 1 148 23 23 ALA CA C 54.625 0.5 1 149 23 23 ALA CB C 19.257 0.5 1 150 23 23 ALA N N 117.085 0.5 1 151 24 24 ALA H H 7.434 0.05 1 152 24 24 ALA HA H 2.063 0.05 1 153 24 24 ALA HB H 0.962 0.05 1 154 24 24 ALA C C 177.855 0.5 1 155 24 24 ALA CA C 52.685 0.5 1 156 24 24 ALA CB C 21.944 0.5 1 157 24 24 ALA N N 119.846 0.5 1 158 25 25 GLY H H 7.040 0.05 1 159 25 25 GLY HA2 H 4.225 0.05 2 160 25 25 GLY HA3 H 4.028 0.05 2 161 25 25 GLY C C 171.151 0.5 1 162 25 25 GLY CA C 46.967 0.5 1 163 25 25 GLY N N 103.388 0.5 1 164 26 26 THR H H 8.377 0.05 1 165 26 26 THR HA H 4.602 0.05 1 166 26 26 THR HB H 4.033 0.05 1 167 26 26 THR HG2 H 1.280 0.05 1 168 26 26 THR C C 172.270 0.5 1 169 26 26 THR CA C 61.235 0.5 1 170 26 26 THR CB C 72.357 0.5 1 171 26 26 THR CG2 C 22.349 0.5 1 172 26 26 THR N N 112.419 0.5 1 173 27 27 CYS H H 8.832 0.05 1 174 27 27 CYS HA H 5.899 0.05 1 175 27 27 CYS HB2 H 3.173 0.05 2 176 27 27 CYS HB3 H 3.049 0.05 2 177 27 27 CYS C C 173.941 0.5 1 178 27 27 CYS CA C 55.968 0.5 1 179 27 27 CYS CB C 41.940 0.5 1 180 27 27 CYS N N 126.853 0.5 1 181 28 28 LYS H H 9.271 0.05 1 182 28 28 LYS HA H 4.752 0.05 1 183 28 28 LYS HB2 H 1.882 0.05 2 184 28 28 LYS HB3 H 1.841 0.05 2 185 28 28 LYS HD2 H 1.855 0.05 2 186 28 28 LYS HD3 H 1.779 0.05 2 187 28 28 LYS HE2 H 3.104 0.05 2 188 28 28 LYS HE3 H 3.104 0.05 2 189 28 28 LYS HG2 H 1.613 0.05 2 190 28 28 LYS HG3 H 1.564 0.05 2 191 28 28 LYS C C 174.732 0.5 1 192 28 28 LYS CA C 56.416 0.5 1 193 28 28 LYS CB C 37.090 0.5 1 194 28 28 LYS CD C 30.220 0.5 1 195 28 28 LYS CE C 43.011 0.5 1 196 28 28 LYS CG C 25.406 0.5 1 197 28 28 LYS N N 131.417 0.5 1 198 29 29 GLU H H 8.935 0.05 1 199 29 29 GLU HA H 4.576 0.05 1 200 29 29 GLU HB2 H 2.230 0.05 2 201 29 29 GLU HB3 H 2.170 0.05 2 202 29 29 GLU HG2 H 2.625 0.05 2 203 29 29 GLU HG3 H 2.514 0.05 2 204 29 29 GLU C C 176.552 0.5 1 205 29 29 GLU CA C 58.580 0.5 1 206 29 29 GLU CB C 30.809 0.5 1 207 29 29 GLU CG C 38.396 0.5 1 208 29 29 GLU N N 127.632 0.5 1 209 30 30 THR H H 8.025 0.05 1 210 30 30 THR HA H 4.795 0.05 1 211 30 30 THR HB H 4.576 0.05 1 212 30 30 THR HG2 H 1.175 0.05 1 213 30 30 THR C C 174.851 0.5 1 214 30 30 THR CA C 59.926 0.5 1 215 30 30 THR CB C 71.254 0.5 1 216 30 30 THR CG2 C 22.310 0.5 1 217 30 30 THR N N 114.697 0.5 1 218 31 31 ASN H H 9.121 0.05 1 219 31 31 ASN HA H 4.642 0.05 1 220 31 31 ASN HB2 H 2.922 0.05 2 221 31 31 ASN HB3 H 2.875 0.05 2 222 31 31 ASN C C 175.895 0.5 1 223 31 31 ASN CA C 56.192 0.5 1 224 31 31 ASN CB C 39.030 0.5 1 225 31 31 ASN N N 117.773 0.5 1 226 32 32 SER H H 8.305 0.05 1 227 32 32 SER HA H 4.781 0.05 1 228 32 32 SER HB2 H 4.284 0.05 2 229 32 32 SER HB3 H 3.955 0.05 2 230 32 32 SER C C 173.553 0.5 1 231 32 32 SER CA C 57.924 0.5 1 232 32 32 SER CB C 65.565 0.5 1 233 32 32 SER N N 111.460 0.5 1 234 33 33 GLY H H 7.500 0.05 1 235 33 33 GLY HA2 H 4.898 0.05 2 236 33 33 GLY HA3 H 3.977 0.05 2 237 33 33 GLY C C 172.016 0.5 1 238 33 33 GLY CA C 47.163 0.5 1 239 33 33 GLY N N 114.019 0.5 1 240 34 34 TYR H H 7.777 0.05 1 241 34 34 TYR HA H 5.461 0.05 1 242 34 34 TYR HB2 H 3.097 0.05 2 243 34 34 TYR HB3 H 2.979 0.05 2 244 34 34 TYR HD1 H 6.807 0.05 3 245 34 34 TYR HD2 H 6.807 0.05 3 246 34 34 TYR HE1 H 6.729 0.05 3 247 34 34 TYR HE2 H 6.729 0.05 3 248 34 34 TYR C C 171.583 0.5 1 249 34 34 TYR CA C 56.813 0.5 1 250 34 34 TYR CB C 40.403 0.5 1 251 34 34 TYR CD1 C 133.899 0.5 3 252 34 34 TYR CD2 C 133.899 0.5 3 253 34 34 TYR CE1 C 117.496 0.5 3 254 34 34 TYR CE2 C 117.496 0.5 3 255 34 34 TYR N N 120.852 0.5 1 256 35 35 ILE H H 9.143 0.05 1 257 35 35 ILE HA H 4.978 0.05 1 258 35 35 ILE HB H 1.843 0.05 1 259 35 35 ILE HD1 H 0.933 0.05 1 260 35 35 ILE HG12 H 1.748 0.05 1 261 35 35 ILE HG13 H 1.113 0.05 1 262 35 35 ILE HG2 H 1.105 0.05 2 263 35 35 ILE C C 176.821 0.5 1 264 35 35 ILE CA C 60.370 0.5 1 265 35 35 ILE CB C 43.955 0.5 1 266 35 35 ILE CD1 C 15.998 0.5 1 267 35 35 ILE CG1 C 28.705 0.5 2 268 35 35 ILE CG2 C 17.934 0.5 1 269 35 35 ILE N N 119.497 0.5 1 270 36 36 CYS H H 9.290 0.05 1 271 36 36 CYS HA H 5.903 0.05 1 272 36 36 CYS HB2 H 2.812 0.05 2 273 36 36 CYS HB3 H 2.361 0.05 2 274 36 36 CYS C C 173.702 0.5 1 275 36 36 CYS CA C 52.983 0.5 1 276 36 36 CYS CB C 41.269 0.5 1 277 36 36 CYS N N 121.628 0.5 1 278 37 37 ARG H H 8.549 0.05 1 279 37 37 ARG HA H 4.854 0.05 1 280 37 37 ARG HB2 H 2.033 0.05 2 281 37 37 ARG HB3 H 1.791 0.05 2 282 37 37 ARG HD2 H 3.409 0.05 2 283 37 37 ARG HD3 H 3.325 0.05 2 284 37 37 ARG HG2 H 1.803 0.05 2 285 37 37 ARG HG3 H 1.646 0.05 2 286 37 37 ARG C C 176.298 0.5 1 287 37 37 ARG CA C 55.803 0.5 1 288 37 37 ARG CB C 32.408 0.5 1 289 37 37 ARG CD C 44.339 0.5 1 290 37 37 ARG CG C 27.953 0.5 1 291 37 37 ARG N N 123.487 0.5 1 292 38 38 CYS H H 8.149 0.05 1 293 38 38 CYS HA H 5.406 0.05 1 294 38 38 CYS HB2 H 3.363 0.05 2 295 38 38 CYS HB3 H 2.757 0.05 2 296 38 38 CYS C C 175.627 0.5 1 297 38 38 CYS CA C 53.729 0.5 1 298 38 38 CYS CB C 36.867 0.5 1 299 38 38 CYS N N 122.950 0.5 1 300 39 39 ASN H H 8.537 0.05 1 301 39 39 ASN HA H 4.949 0.05 1 302 39 39 ASN HB2 H 3.056 0.05 2 303 39 39 ASN HB3 H 2.464 0.05 2 304 39 39 ASN C C 174.732 0.5 1 305 39 39 ASN CA C 53.207 0.5 1 306 39 39 ASN CB C 39.478 0.5 1 307 39 39 ASN N N 123.482 0.5 1 308 40 40 GLN H H 8.585 0.05 1 309 40 40 GLN HA H 4.320 0.05 1 310 40 40 GLN HB2 H 2.160 0.05 2 311 40 40 GLN HB3 H 2.063 0.05 2 312 40 40 GLN HG2 H 2.465 0.05 2 313 40 40 GLN HG3 H 2.465 0.05 2 314 40 40 GLN C C 177.223 0.5 1 315 40 40 GLN CA C 58.858 0.5 1 316 40 40 GLN CB C 29.142 0.5 1 317 40 40 GLN CG C 34.151 0.5 1 318 40 40 GLN N N 119.587 0.5 1 319 41 41 GLY H H 9.092 0.05 1 320 41 41 GLY HA2 H 4.338 0.05 2 321 41 41 GLY HA3 H 3.631 0.05 2 322 41 41 GLY C C 173.434 0.5 1 323 41 41 GLY CA C 45.223 0.5 1 324 41 41 GLY N N 113.530 0.5 1 325 42 42 TYR H H 8.473 0.05 1 326 42 42 TYR HA H 5.227 0.05 1 327 42 42 TYR HB2 H 3.451 0.05 2 328 42 42 TYR HB3 H 2.646 0.05 2 329 42 42 TYR HD1 H 6.652 0.05 3 330 42 42 TYR HD2 H 6.652 0.05 3 331 42 42 TYR HE1 H 6.684 0.05 3 332 42 42 TYR HE2 H 6.684 0.05 3 333 42 42 TYR C C 174.060 0.5 1 334 42 42 TYR CA C 57.414 0.5 1 335 42 42 TYR CB C 42.302 0.5 1 336 42 42 TYR CD1 C 132.805 0.5 3 337 42 42 TYR CD2 C 132.805 0.5 3 338 42 42 TYR CE1 C 118.043 0.5 3 339 42 42 TYR CE2 C 118.043 0.5 3 340 42 42 TYR N N 121.004 0.5 1 341 43 43 ARG H H 9.797 0.05 1 342 43 43 ARG HA H 4.737 0.05 1 343 43 43 ARG HB2 H 1.850 0.05 2 344 43 43 ARG HB3 H 1.565 0.05 2 345 43 43 ARG HD2 H 3.051 0.05 2 346 43 43 ARG HD3 H 2.961 0.05 2 347 43 43 ARG HG2 H 1.434 0.05 2 348 43 43 ARG HG3 H 1.359 0.05 2 349 43 43 ARG C C 174.180 0.5 1 350 43 43 ARG CA C 54.443 0.5 1 351 43 43 ARG CB C 34.321 0.5 1 352 43 43 ARG CD C 44.254 0.5 1 353 43 43 ARG CG C 25.915 0.5 1 354 43 43 ARG N N 117.673 0.5 1 355 44 44 ILE H H 8.694 0.05 1 356 44 44 ILE HA H 4.512 0.05 1 357 44 44 ILE HB H 1.850 0.05 1 358 44 44 ILE HD1 H 0.433 0.05 1 359 44 44 ILE HG12 H 1.719 0.05 1 360 44 44 ILE HG13 H 1.124 0.05 1 361 44 44 ILE HG2 H 0.620 0.05 2 362 44 44 ILE C C 177.402 0.5 1 363 44 44 ILE CA C 58.688 0.5 1 364 44 44 ILE CB C 35.764 0.5 1 365 44 44 ILE CD1 C 11.906 0.5 1 366 44 44 ILE CG1 C 26.170 0.5 2 367 44 44 ILE CG2 C 18.953 0.5 1 368 44 44 ILE N N 123.793 0.5 1 369 45 45 SER H H 9.076 0.05 1 370 45 45 SER HA H 4.635 0.05 1 371 45 45 SER HB2 H 3.534 0.05 2 372 45 45 SER HB3 H 3.534 0.05 2 373 45 45 SER C C 173.290 0.5 1 374 45 45 SER CA C 56.735 0.5 1 375 45 45 SER CB C 65.565 0.5 1 376 45 45 SER N N 122.186 0.5 1 377 46 46 LEU H H 8.327 0.05 1 378 46 46 LEU HA H 4.934 0.05 1 379 46 46 LEU HB2 H 1.748 0.05 2 380 46 46 LEU HB3 H 1.002 0.05 2 381 46 46 LEU HD1 H 0.516 0.05 2 382 46 46 LEU HD2 H 0.516 0.05 2 383 46 46 LEU HG H 1.363 0.05 1 384 46 46 LEU C C 175.448 0.5 1 385 46 46 LEU CA C 54.188 0.5 1 386 46 46 LEU CB C 44.679 0.5 1 387 46 46 LEU CD1 C 26.764 0.5 1 388 46 46 LEU CD2 C 25.576 0.5 1 389 46 46 LEU CG C 27.528 0.5 1 390 46 46 LEU N N 133.585 0.5 1 391 47 47 ASP H H 8.308 0.05 1 392 47 47 ASP HA H 4.956 0.05 1 393 47 47 ASP HB2 H 3.173 0.05 2 394 47 47 ASP HB3 H 2.705 0.05 2 395 47 47 ASP C C 177.104 0.5 1 396 47 47 ASP CA C 52.610 0.5 1 397 47 47 ASP CB C 42.761 0.5 1 398 47 47 ASP N N 125.937 0.5 1 399 48 48 GLY H H 8.222 0.05 1 400 48 48 GLY HA2 H 3.749 0.05 2 401 48 48 GLY HA3 H 3.749 0.05 2 402 48 48 GLY C C 174.856 0.5 1 403 48 48 GLY CA C 46.790 0.5 1 404 48 48 GLY N N 102.197 0.5 1 405 49 49 THR H H 8.511 0.05 1 406 49 49 THR HA H 4.477 0.05 1 407 49 49 THR HB H 4.324 0.05 1 408 49 49 THR HG2 H 1.155 0.05 1 409 49 49 THR C C 175.836 0.5 1 410 49 49 THR CA C 61.829 0.5 1 411 49 49 THR CB C 70.744 0.5 1 412 49 49 THR CG2 C 22.434 0.5 1 413 49 49 THR N N 110.687 0.5 1 414 50 50 GLY H H 8.020 0.05 1 415 50 50 GLY HA2 H 3.908 0.05 2 416 50 50 GLY HA3 H 3.215 0.05 2 417 50 50 GLY C C 171.001 0.5 1 418 50 50 GLY CA C 45.820 0.5 1 419 50 50 GLY N N 111.311 0.5 1 420 51 51 ASN H H 7.518 0.05 1 421 51 51 ASN HA H 4.796 0.05 1 422 51 51 ASN HB2 H 2.803 0.05 2 423 51 51 ASN HB3 H 2.664 0.05 2 424 51 51 ASN C C 174.170 0.5 1 425 51 51 ASN CA C 53.339 0.5 1 426 51 51 ASN CB C 41.198 0.5 1 427 51 51 ASN N N 115.634 0.5 1 428 52 52 VAL H H 7.295 0.05 1 429 52 52 VAL HA H 5.402 0.05 1 430 52 52 VAL HB H 1.843 0.05 1 431 52 52 VAL HG1 H 0.463 0.05 2 432 52 52 VAL HG2 H 0.686 0.05 2 433 52 52 VAL C C 173.881 0.5 1 434 52 52 VAL CA C 58.803 0.5 1 435 52 52 VAL CB C 35.523 0.5 1 436 52 52 VAL CG1 C 22.519 0.5 1 437 52 52 VAL CG2 C 18.783 0.5 1 438 52 52 VAL N N 109.212 0.5 1 439 53 53 THR H H 7.801 0.05 1 440 53 53 THR HA H 4.613 0.05 1 441 53 53 THR HB H 4.033 0.05 1 442 53 53 THR HG2 H 1.037 0.05 1 443 53 53 THR C C 172.127 0.5 1 444 53 53 THR CA C 61.745 0.5 1 445 53 53 THR CB C 71.424 0.5 1 446 53 53 THR CG2 C 19.196 0.5 1 447 53 53 THR N N 113.185 0.5 1 448 54 54 CYS H H 7.865 0.05 1 449 54 54 CYS HA H 5.102 0.05 1 450 54 54 CYS HB2 H 3.179 0.05 2 451 54 54 CYS HB3 H 2.573 0.05 2 452 54 54 CYS C C 173.538 0.5 1 453 54 54 CYS CA C 56.266 0.5 1 454 54 54 CYS CB C 42.836 0.5 1 455 54 54 CYS N N 123.084 0.5 1 456 55 55 ILE H H 9.390 0.05 1 457 55 55 ILE HA H 4.971 0.05 1 458 55 55 ILE HB H 2.011 0.05 1 459 55 55 ILE HD1 H 0.827 0.05 1 460 55 55 ILE HG12 H 1.331 0.05 1 461 55 55 ILE HG13 H 0.996 0.05 1 462 55 55 ILE HG2 H 0.935 0.05 2 463 55 55 ILE C C 175.522 0.5 1 464 55 55 ILE CA C 59.792 0.5 1 465 55 55 ILE CB C 42.556 0.5 1 466 55 55 ILE CD1 C 14.453 0.5 1 467 55 55 ILE CG1 C 26.255 0.5 2 468 55 55 ILE CG2 C 18.614 0.5 1 469 55 55 ILE N N 118.967 0.5 1 470 56 56 VAL H H 8.383 0.05 1 471 56 56 VAL HA H 3.348 0.05 1 472 56 56 VAL HB H 1.799 0.05 1 473 56 56 VAL HG1 H 0.790 0.05 2 474 56 56 VAL HG2 H 0.728 0.05 2 475 56 56 VAL C C 176.045 0.5 1 476 56 56 VAL CA C 64.207 0.5 1 477 56 56 VAL CB C 32.708 0.5 1 478 56 56 VAL CG1 C 22.689 0.5 1 479 56 56 VAL CG2 C 21.246 0.5 1 480 56 56 VAL N N 123.210 0.5 1 481 57 57 ARG H H 8.103 0.05 1 482 57 57 ARG HA H 4.037 0.05 1 483 57 57 ARG HB2 H 1.594 0.05 2 484 57 57 ARG HB3 H 1.280 0.05 2 485 57 57 ARG HD2 H 3.167 0.05 2 486 57 57 ARG HD3 H 2.965 0.05 2 487 57 57 ARG HG2 H 1.334 0.05 2 488 57 57 ARG HG3 H 1.334 0.05 2 489 57 57 ARG C C 175.537 0.5 1 490 57 57 ARG CA C 57.160 0.5 1 491 57 57 ARG CB C 31.094 0.5 1 492 57 57 ARG CD C 43.745 0.5 1 493 57 57 ARG CG C 28.802 0.5 1 494 57 57 ARG N N 126.630 0.5 1 495 58 58 GLN H H 8.268 0.05 1 496 58 58 GLN HA H 4.313 0.05 1 497 58 58 GLN HB2 H 2.047 0.05 2 498 58 58 GLN HB3 H 1.894 0.05 2 499 58 58 GLN HG2 H 2.293 0.05 2 500 58 58 GLN HG3 H 2.293 0.05 2 501 58 58 GLN C C 175.612 0.5 1 502 58 58 GLN CA C 56.141 0.5 1 503 58 58 GLN CB C 30.245 0.5 1 504 58 58 GLN CG C 34.151 0.5 1 505 58 58 GLN N N 124.859 0.5 1 506 59 59 GLU H H 8.482 0.05 1 507 59 59 GLU HA H 4.284 0.05 1 508 59 59 GLU HB2 H 2.055 0.05 2 509 59 59 GLU HB3 H 1.894 0.05 2 510 59 59 GLU C C 176.343 0.5 1 511 59 59 GLU CA C 57.311 0.5 1 512 59 59 GLU CB C 30.823 0.5 1 513 59 59 GLU CG C 34.151 0.5 1 514 59 59 GLU N N 123.482 0.5 1 515 60 60 SER H H 8.188 0.05 1 516 60 60 SER HA H 4.423 0.05 1 517 60 60 SER HB2 H 3.839 0.05 2 518 60 60 SER HB3 H 3.839 0.05 2 519 60 60 SER C C 173.896 0.5 1 520 60 60 SER CA C 58.953 0.5 1 521 60 60 SER CB C 64.623 0.5 1 522 60 60 SER N N 116.923 0.5 1 523 61 61 GLY H H 7.882 0.05 1 524 61 61 GLY C C 178.909 0.5 1 525 61 61 GLY CA C 46.865 0.5 1 526 61 61 GLY N N 117.474 0.5 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Galectin-like domain (MIC1)' _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 2 LYS HA H 4.880 . 1 2 1 2 LYS HB2 H 1.848 . 2 3 1 2 LYS HB3 H 1.787 . 2 4 1 2 LYS HD2 H 1.682 . 2 5 1 2 LYS HD3 H 1.682 . 2 6 1 2 LYS HE2 H 2.958 . 2 7 1 2 LYS HE3 H 2.958 . 2 8 1 2 LYS HG2 H 1.390 . 2 9 1 2 LYS HG3 H 1.335 . 2 10 1 2 LYS C C 175.691 . 1 11 1 2 LYS CA C 55.968 . 1 12 1 2 LYS CB C 33.956 . 1 13 1 2 LYS CD C 29.436 . 1 14 1 2 LYS CE C 42.110 . 1 15 1 2 LYS CG C 24.805 . 1 16 2 3 THR H H 8.812 . 1 17 2 3 THR HA H 4.561 . 1 18 2 3 THR HB H 4.103 . 1 19 2 3 THR HG2 H 1.203 . 1 20 2 3 THR C C 173.512 . 1 21 2 3 THR CA C 61.639 . 1 22 2 3 THR CB C 70.519 . 1 23 2 3 THR CG2 C 21.139 . 1 24 2 3 THR N N 119.490 . 1 25 3 4 GLU H H 8.467 . 1 26 3 4 GLU HA H 4.470 . 1 27 3 4 GLU HB2 H 1.910 . 2 28 3 4 GLU HB3 H 1.910 . 2 29 3 4 GLU HG2 H 2.230 . 2 30 3 4 GLU HG3 H 2.100 . 2 31 3 4 GLU C C 175.512 . 1 32 3 4 GLU CA C 56.192 . 1 33 3 4 GLU CB C 30.375 . 1 34 3 4 GLU CG C 36.435 . 1 35 3 4 GLU N N 125.338 . 1 36 4 5 ILE H H 8.145 . 1 37 4 5 ILE HA H 4.026 . 1 38 4 5 ILE HB H 1.720 . 1 39 4 5 ILE HD1 H 0.580 . 1 40 4 5 ILE HG12 H 1.310 . 1 41 4 5 ILE HG13 H 0.965 . 1 42 4 5 ILE HG2 H 0.758 . 2 43 4 5 ILE C C 1.000 . 1 44 4 5 ILE CA C 60.908 . 1 45 4 5 ILE CB C 38.035 . 1 46 4 5 ILE CD1 C 13.612 . 1 47 4 5 ILE CG1 C 27.272 . 2 48 4 5 ILE CG2 C 17.977 . 1 49 4 5 ILE N N 124.603 . 1 50 5 6 HIS H H 1.000 . 1 51 5 6 HIS HA H 4.860 . 1 52 5 6 HIS HB2 H 3.235 . 2 53 5 6 HIS HB3 H 3.105 . 2 54 5 6 HIS C C 1.000 . 1 55 5 6 HIS CA C 55.730 . 1 56 5 6 HIS CB C 30.550 . 1 57 5 6 HIS N N 1.000 . 1 58 6 7 GLY H H 8.082 . 1 59 6 7 GLY HA2 H 4.050 . 2 60 6 7 GLY HA3 H 4.205 . 2 61 6 7 GLY C C 1.000 . 1 62 6 7 GLY CA C 45.100 . 1 63 6 7 GLY N N 111.385 . 1 64 7 8 ASP H H 8.145 . 1 65 7 8 ASP HA H 4.870 . 1 66 7 8 ASP HB2 H 2.771 . 2 67 7 8 ASP HB3 H 2.686 . 2 68 7 8 ASP C C 176.452 . 1 69 7 8 ASP CA C 54.925 . 1 70 7 8 ASP CB C 42.985 . 1 71 7 8 ASP N N 115.884 . 1 72 8 9 SER H H 7.855 . 1 73 8 9 SER HA H 5.354 . 1 74 8 9 SER HB2 H 4.076 . 2 75 8 9 SER HB3 H 4.045 . 2 76 8 9 SER C C 173.005 . 1 77 8 9 SER CA C 56.649 . 1 78 8 9 SER CB C 66.344 . 1 79 8 9 SER N N 113.491 . 1 80 9 10 THR H H 8.633 . 1 81 9 10 THR HA H 4.710 . 1 82 9 10 THR HB H 4.195 . 1 83 9 10 THR HG2 H 0.904 . 1 84 9 10 THR C C 171.498 . 1 85 9 10 THR CA C 61.639 . 1 86 9 10 THR CB C 68.877 . 1 87 9 10 THR CG2 C 18.973 . 1 88 9 10 THR N N 113.950 . 1 89 10 11 LYS H H 8.163 . 1 90 10 11 LYS HA H 5.860 . 1 91 10 11 LYS HB2 H 1.785 . 2 92 10 11 LYS HB3 H 1.720 . 2 93 10 11 LYS HD2 H 1.615 . 2 94 10 11 LYS HD3 H 1.593 . 2 95 10 11 LYS HE2 H 2.930 . 2 96 10 11 LYS HE3 H 2.930 . 2 97 10 11 LYS HG2 H 1.445 . 2 98 10 11 LYS HG3 H 1.435 . 2 99 10 11 LYS C C 175.064 . 1 100 10 11 LYS CA C 54.870 . 1 101 10 11 LYS CB C 36.631 . 1 102 10 11 LYS CD C 29.521 . 1 103 10 11 LYS CE C 42.319 . 1 104 10 11 LYS CG C 24.637 . 1 105 10 11 LYS N N 122.631 . 1 106 11 12 ALA H H 9.206 . 1 107 11 12 ALA HA H 4.772 . 1 108 11 12 ALA HB H 1.432 . 1 109 11 12 ALA C C 175.407 . 1 110 11 12 ALA CA C 51.491 . 1 111 11 12 ALA CB C 23.883 . 1 112 11 12 ALA N N 124.040 . 1 113 12 13 THR H H 8.468 . 1 114 12 13 THR HA H 4.715 . 1 115 12 13 THR HB H 3.922 . 1 116 12 13 THR HG2 H 1.075 . 1 117 12 13 THR C C 172.677 . 1 118 12 13 THR CA C 63.579 . 1 119 12 13 THR CB C 69.847 . 1 120 12 13 THR CG2 C 22.297 . 1 121 12 13 THR N N 118.246 . 1 122 13 14 LEU H H 9.273 . 1 123 13 14 LEU HA H 4.608 . 1 124 13 14 LEU HB2 H 1.750 . 2 125 13 14 LEU HB3 H 1.137 . 2 126 13 14 LEU HD1 H 0.648 . 2 127 13 14 LEU HD2 H 0.930 . 2 128 13 14 LEU HG H 1.430 . 1 129 13 14 LEU C C 173.154 . 1 130 13 14 LEU CA C 53.431 . 1 131 13 14 LEU CB C 45.970 . 1 132 13 14 LEU CD1 C 27.000 . 1 133 13 14 LEU CD2 C 23.147 . 1 134 13 14 LEU CG C 26.600 . 1 135 13 14 LEU N N 130.287 . 1 136 14 15 GLU H H 7.958 . 1 137 14 15 GLU HA H 5.100 . 1 138 14 15 GLU HB2 H 2.095 . 2 139 14 15 GLU HB3 H 1.655 . 2 140 14 15 GLU HG2 H 2.180 . 2 141 14 15 GLU HG3 H 2.180 . 2 142 14 15 GLU C C 175.526 . 1 143 14 15 GLU CA C 53.972 . 1 144 14 15 GLU CB C 32.330 . 1 145 14 15 GLU CG C 36.838 . 1 146 14 15 GLU N N 123.512 . 1 147 15 16 GLU H H 8.040 . 1 148 15 16 GLU HA H 3.827 . 1 149 15 16 GLU HB2 H 1.940 . 2 150 15 16 GLU HB3 H 1.890 . 2 151 15 16 GLU HG2 H 2.130 . 2 152 15 16 GLU HG3 H 2.130 . 2 153 15 16 GLU C C 1.000 . 1 154 15 16 GLU CA C 57.350 . 1 155 15 16 GLU CB C 30.220 . 1 156 15 16 GLU CG C 35.538 . 1 157 15 16 GLU N N 119.259 . 1 158 16 17 GLY H H 9.604 . 1 159 16 17 GLY HA2 H 4.435 . 2 160 16 17 GLY HA3 H 3.615 . 2 161 16 17 GLY C C 174.557 . 1 162 16 17 GLY CA C 45.597 . 1 163 16 17 GLY N N 112.704 . 1 164 17 18 GLN H H 8.407 . 1 165 17 18 GLN HA H 5.107 . 1 166 17 18 GLN HB2 H 2.595 . 2 167 17 18 GLN HB3 H 2.070 . 2 168 17 18 GLN HG2 H 2.217 . 2 169 17 18 GLN HG3 H 2.145 . 2 170 17 18 GLN C C 173.109 . 1 171 17 18 GLN CA C 54.700 . 1 172 17 18 GLN CB C 32.464 . 1 173 17 18 GLN CG C 34.149 . 1 174 17 18 GLN N N 122.125 . 1 175 18 19 GLN H H 8.871 . 1 176 18 19 GLN HA H 5.586 . 1 177 18 19 GLN HB2 H 2.020 . 2 178 18 19 GLN HB3 H 1.505 . 2 179 18 19 GLN HG2 H 1.975 . 2 180 18 19 GLN C C 173.348 . 1 181 18 19 GLN CA C 53.282 . 1 182 18 19 GLN CB C 32.400 . 1 183 18 19 GLN CG C 32.800 . 1 184 18 19 GLN N N 113.088 . 1 185 19 20 LEU H H 9.169 . 1 186 19 20 LEU HA H 5.390 . 1 187 19 20 LEU HB2 H 1.860 . 2 188 19 20 LEU HB3 H 1.590 . 2 189 19 20 LEU HD1 H 1.010 . 2 190 19 20 LEU HD2 H 0.995 . 2 191 19 20 LEU HG H 1.970 . 1 192 19 20 LEU C C 176.183 . 1 193 19 20 LEU CA C 52.984 . 1 194 19 20 LEU CB C 45.522 . 1 195 19 20 LEU CD1 C 26.626 . 1 196 19 20 LEU CD2 C 25.506 . 1 197 19 20 LEU CG C 26.916 . 1 198 19 20 LEU N N 121.283 . 1 199 20 21 THR H H 9.169 . 1 200 20 21 THR HA H 5.235 . 1 201 20 21 THR HB H 3.768 . 1 202 20 21 THR HG2 H 1.041 . 1 203 20 21 THR C C 173.542 . 1 204 20 21 THR CA C 62.271 . 1 205 20 21 THR CB C 70.872 . 1 206 20 21 THR CG2 C 22.250 . 1 207 20 21 THR N N 118.464 . 1 208 21 22 LEU H H 9.972 . 1 209 21 22 LEU HA H 5.448 . 1 210 21 22 LEU HB2 H 1.958 . 2 211 21 22 LEU HB3 H 0.875 . 2 212 21 22 LEU HD1 H 0.183 . 2 213 21 22 LEU HD2 H 0.395 . 2 214 21 22 LEU HG H 1.365 . 1 215 21 22 LEU C C 175.198 . 1 216 21 22 LEU CA C 53.208 . 1 217 21 22 LEU CB C 45.373 . 1 218 21 22 LEU CD1 C 27.575 . 1 219 21 22 LEU CD2 C 23.353 . 1 220 21 22 LEU CG C 27.441 . 1 221 21 22 LEU N N 134.374 . 1 222 22 23 THR H H 8.932 . 1 223 22 23 THR HA H 5.215 . 1 224 22 23 THR HB H 4.215 . 1 225 22 23 THR HG2 H 1.190 . 1 226 22 23 THR C C 174.198 . 1 227 22 23 THR CA C 62.460 . 1 228 22 23 THR CB C 68.803 . 1 229 22 23 THR CG2 C 21.150 . 1 230 22 23 THR N N 125.719 . 1 231 23 24 PHE H H 8.830 . 1 232 23 24 PHE HA H 5.281 . 1 233 23 24 PHE HB2 H 3.335 . 2 234 23 24 PHE HB3 H 2.790 . 2 235 23 24 PHE HD1 H 7.025 . 3 236 23 24 PHE HD2 H 7.025 . 3 237 23 24 PHE HE1 H 7.063 . 3 238 23 24 PHE HE2 H 7.063 . 3 239 23 24 PHE C C 172.229 . 1 240 23 24 PHE CA C 56.192 . 1 241 23 24 PHE CB C 41.791 . 1 242 23 24 PHE CD1 C 132.240 . 3 243 23 24 PHE CD2 C 132.240 . 3 244 23 24 PHE CE1 C 130.050 . 3 245 23 24 PHE CE2 C 130.050 . 3 246 23 24 PHE N N 122.766 . 1 247 24 25 ILE H H 9.040 . 1 248 24 25 ILE HA H 4.067 . 1 249 24 25 ILE HB H 1.670 . 1 250 24 25 ILE HD1 H 0.810 . 1 251 24 25 ILE HG12 H 1.450 . 1 252 24 25 ILE HG13 H 0.615 . 1 253 24 25 ILE HG2 H 0.705 . 2 254 24 25 ILE C C 175.303 . 1 255 24 25 ILE CA C 61.266 . 1 256 24 25 ILE CB C 40.224 . 1 257 24 25 ILE CD1 C 14.134 . 1 258 24 25 ILE CG1 C 27.839 . 2 259 24 25 ILE CG2 C 17.333 . 1 260 24 25 ILE N N 119.505 . 1 261 25 26 SER H H 8.008 . 1 262 25 26 SER HA H 4.715 . 1 263 25 26 SER HB2 H 4.145 . 2 264 25 26 SER HB3 H 3.562 . 2 265 25 26 SER C C 173.631 . 1 266 25 26 SER CA C 56.742 . 1 267 25 26 SER CB C 65.047 . 1 268 25 26 SER N N 118.978 . 1 269 26 27 THR H H 8.097 . 1 270 26 27 THR HA H 4.385 . 1 271 26 27 THR HB H 4.322 . 1 272 26 27 THR HG2 H 1.270 . 1 273 26 27 THR C C 175.109 . 1 274 26 27 THR CA C 63.377 . 1 275 26 27 THR CB C 69.420 . 1 276 26 27 THR CG2 C 22.168 . 1 277 26 27 THR N N 111.632 . 1 278 27 28 LYS H H 8.006 . 1 279 27 28 LYS HA H 5.000 . 1 280 27 28 LYS HB2 H 1.843 . 2 281 27 28 LYS HB3 H 1.673 . 2 282 27 28 LYS HD2 H 1.645 . 2 283 27 28 LYS HD3 H 1.570 . 2 284 27 28 LYS HE2 H 2.955 . 2 285 27 28 LYS HE3 H 2.880 . 2 286 27 28 LYS HG2 H 1.203 . 2 287 27 28 LYS HG3 H 1.135 . 2 288 27 28 LYS C C 172.975 . 1 289 27 28 LYS CA C 57.553 . 1 290 27 28 LYS CB C 34.181 . 1 291 27 28 LYS CD C 29.400 . 1 292 27 28 LYS CE C 41.925 . 1 293 27 28 LYS CG C 25.119 . 1 294 27 28 LYS N N 122.098 . 1 295 28 29 LEU H H 8.584 . 1 296 28 29 LEU HA H 5.035 . 1 297 28 29 LEU HB2 H 1.516 . 2 298 28 29 LEU HB3 H 1.080 . 2 299 28 29 LEU HD1 H 0.065 . 2 300 28 29 LEU HD2 H 0.380 . 2 301 28 29 LEU HG H 1.165 . 1 302 28 29 LEU C C 173.796 . 1 303 28 29 LEU CA C 53.431 . 1 304 28 29 LEU CB C 46.194 . 1 305 28 29 LEU CD1 C 27.019 . 1 306 28 29 LEU CD2 C 24.374 . 1 307 28 29 LEU CG C 27.155 . 1 308 28 29 LEU N N 130.310 . 1 309 29 30 ASP H H 8.877 . 1 310 29 30 ASP HA H 5.302 . 1 311 29 30 ASP HB2 H 2.593 . 2 312 29 30 ASP HB3 H 2.503 . 2 313 29 30 ASP C C 175.228 . 1 314 29 30 ASP CA C 53.655 . 1 315 29 30 ASP CB C 44.030 . 1 316 29 30 ASP N N 126.822 . 1 317 30 31 VAL H H 8.961 . 1 318 30 31 VAL HA H 4.890 . 1 319 30 31 VAL HB H 1.910 . 1 320 30 31 VAL HG1 H 0.785 . 2 321 30 31 VAL HG2 H 0.355 . 2 322 30 31 VAL C C 174.064 . 1 323 30 31 VAL CA C 60.669 . 1 324 30 31 VAL CB C 35.299 . 1 325 30 31 VAL CG1 C 21.951 . 1 326 30 31 VAL CG2 C 21.252 . 1 327 30 31 VAL N N 122.954 . 1 328 31 32 ALA H H 8.503 . 1 329 31 32 ALA HA H 4.952 . 1 330 31 32 ALA HB H 1.450 . 1 331 31 32 ALA C C 175.616 . 1 332 31 32 ALA CA C 50.969 . 1 333 31 32 ALA CB C 21.271 . 1 334 31 32 ALA N N 129.764 . 1 335 32 33 VAL H H 8.930 . 1 336 32 33 VAL HA H 4.097 . 1 337 32 33 VAL HB H 2.460 . 1 338 32 33 VAL HG1 H 0.797 . 2 339 32 33 VAL HG2 H 0.795 . 2 340 32 33 VAL C C 173.438 . 1 341 32 33 VAL CA C 61.192 . 1 342 32 33 VAL CB C 30.449 . 1 343 32 33 VAL CG1 C 20.905 . 1 344 32 33 VAL CG2 C 19.200 . 1 345 32 33 VAL N N 124.244 . 1 346 33 34 GLY H H 8.675 . 1 347 33 34 GLY HA2 H 4.325 . 2 348 33 34 GLY HA3 H 3.935 . 2 349 33 34 GLY C C 174.527 . 1 350 33 34 GLY CA C 48.134 . 1 351 33 34 GLY N N 114.197 . 1 352 34 35 SER H H 9.600 . 1 353 34 35 SER HA H 4.760 . 1 354 34 35 SER HB2 H 3.955 . 2 355 34 35 SER HB3 H 3.900 . 2 356 34 35 SER C C 174.691 . 1 357 34 35 SER CA C 57.400 . 1 358 34 35 SER CB C 63.729 . 1 359 34 35 SER N N 123.229 . 1 360 35 36 CYS H H 8.630 . 1 361 35 36 CYS HA H 4.975 . 1 362 35 36 CYS HB2 H 3.780 . 2 363 35 36 CYS HB3 H 3.155 . 2 364 35 36 CYS C C 1.000 . 1 365 35 36 CYS CA C 57.100 . 1 366 35 36 CYS CB C 50.100 . 1 367 35 36 CYS N N 118.415 . 1 368 36 37 HIS H H 8.040 . 1 369 36 37 HIS HA H 5.195 . 1 370 36 37 HIS HB2 H 3.065 . 2 371 36 37 HIS HB3 H 2.702 . 2 372 36 37 HIS C C 173.139 . 1 373 36 37 HIS CA C 57.461 . 1 374 36 37 HIS CB C 32.464 . 1 375 36 37 HIS N N 122.915 . 1 376 37 38 SER H H 8.171 . 1 377 37 38 SER HA H 5.155 . 1 378 37 38 SER HB2 H 3.844 . 2 379 37 38 SER HB3 H 3.824 . 2 380 37 38 SER C C 170.617 . 1 381 37 38 SER CA C 57.610 . 1 382 37 38 SER CB C 65.818 . 1 383 37 38 SER N N 123.527 . 1 384 38 39 LEU H H 9.039 . 1 385 38 39 LEU HA H 5.474 . 1 386 38 39 LEU HB2 H 2.030 . 2 387 38 39 LEU HB3 H 1.870 . 2 388 38 39 LEU HD1 H 1.005 . 2 389 38 39 LEU HD2 H 0.995 . 2 390 38 39 LEU HG H 1.705 . 1 391 38 39 LEU C C 174.915 . 1 392 38 39 LEU CA C 54.924 . 1 393 38 39 LEU CB C 45.149 . 1 394 38 39 LEU CD1 C 26.950 . 1 395 38 39 LEU CD2 C 25.837 . 1 396 38 39 LEU CG C 27.150 . 1 397 38 39 LEU N N 119.886 . 1 398 39 40 VAL H H 9.211 . 1 399 39 40 VAL HA H 5.035 . 1 400 39 40 VAL HB H 2.054 . 1 401 39 40 VAL HG1 H 0.930 . 2 402 39 40 VAL HG2 H 0.966 . 2 403 39 40 VAL C C 174.318 . 1 404 39 40 VAL CA C 60.446 . 1 405 39 40 VAL CB C 35.523 . 1 406 39 40 VAL CG1 C 21.132 . 1 407 39 40 VAL CG2 C 20.779 . 1 408 39 40 VAL N N 122.353 . 1 409 40 41 ALA H H 9.329 . 1 410 40 41 ALA HA H 4.795 . 1 411 40 41 ALA HB H 1.089 . 1 412 40 41 ALA C C 173.825 . 1 413 40 41 ALA CA C 50.223 . 1 414 40 41 ALA CB C 19.033 . 1 415 40 41 ALA N N 130.158 . 1 416 41 42 ASN H H 8.635 . 1 417 41 42 ASN HA H 4.825 . 1 418 41 42 ASN HB2 H 2.135 . 2 419 41 42 ASN HB3 H 1.900 . 2 420 41 42 ASN C C 175.124 . 1 421 41 42 ASN CA C 51.342 . 1 422 41 42 ASN CB C 38.657 . 1 423 41 42 ASN N N 121.573 . 1 424 42 43 PHE H H 8.362 . 1 425 42 43 PHE HA H 4.270 . 1 426 42 43 PHE HB2 H 3.260 . 2 427 42 43 PHE HB3 H 3.075 . 2 428 42 43 PHE HD1 H 7.125 . 3 429 42 43 PHE HD2 H 7.125 . 3 430 42 43 PHE C C 176.049 . 1 431 42 43 PHE CA C 57.759 . 1 432 42 43 PHE CB C 37.915 . 1 433 42 43 PHE CD1 C 130.240 . 3 434 42 43 PHE CD2 C 130.240 . 3 435 42 43 PHE N N 123.292 . 1 436 43 44 LEU H H 7.986 . 1 437 43 44 LEU HA H 4.350 . 1 438 43 44 LEU HB2 H 1.825 . 2 439 43 44 LEU HB3 H 1.660 . 2 440 43 44 LEU HD1 H 0.965 . 2 441 43 44 LEU HD2 H 0.930 . 2 442 43 44 LEU HG H 1.661 . 1 443 43 44 LEU C C 178.003 . 1 444 43 44 LEU CA C 57.869 . 1 445 43 44 LEU CB C 41.508 . 1 446 43 44 LEU CD1 C 24.860 . 1 447 43 44 LEU CD2 C 23.617 . 1 448 43 44 LEU CG C 27.035 . 1 449 43 44 LEU N N 121.105 . 1 450 44 45 ASP H H 7.523 . 1 451 44 45 ASP HA H 4.684 . 1 452 44 45 ASP HB2 H 2.842 . 2 453 44 45 ASP HB3 H 2.022 . 2 454 44 45 ASP C C 176.839 . 1 455 44 45 ASP CA C 54.771 . 1 456 44 45 ASP CB C 42.201 . 1 457 44 45 ASP N N 116.193 . 1 458 45 46 GLY H H 7.263 . 1 459 45 46 GLY HA2 H 4.185 . 2 460 45 46 GLY HA3 H 3.528 . 2 461 45 46 GLY C C 174.139 . 1 462 45 46 GLY CA C 47.508 . 1 463 45 46 GLY N N 107.079 . 1 464 46 47 PHE H H 8.189 . 1 465 46 47 PHE HA H 5.360 . 1 466 46 47 PHE HB2 H 3.120 . 2 467 46 47 PHE HB3 H 2.843 . 2 468 46 47 PHE HD1 H 6.928 . 3 469 46 47 PHE HD2 H 6.928 . 3 470 46 47 PHE HE1 H 7.245 . 3 471 46 47 PHE HE2 H 7.245 . 3 472 46 47 PHE HZ H 7.361 . 1 473 46 47 PHE C C 172.408 . 1 474 46 47 PHE CA C 56.949 . 1 475 46 47 PHE CB C 41.504 . 1 476 46 47 PHE CD1 C 132.090 . 3 477 46 47 PHE CD2 C 132.090 . 3 478 46 47 PHE CE1 C 130.240 . 3 479 46 47 PHE CE2 C 130.240 . 3 480 46 47 PHE CZ C 129.510 . 1 481 46 47 PHE N N 115.908 . 1 482 47 48 LEU H H 9.175 . 1 483 47 48 LEU HA H 5.475 . 1 484 47 48 LEU HB2 H 1.825 . 2 485 47 48 LEU HB3 H 1.491 . 2 486 47 48 LEU HD1 H 0.965 . 2 487 47 48 LEU HD2 H 0.965 . 2 488 47 48 LEU HG H 1.730 . 1 489 47 48 LEU C C 175.049 . 1 490 47 48 LEU CA C 53.805 . 1 491 47 48 LEU CB C 44.328 . 1 492 47 48 LEU CD1 C 25.027 . 1 493 47 48 LEU CD2 C 25.027 . 1 494 47 48 LEU CG C 27.637 . 1 495 47 48 LEU N N 122.069 . 1 496 48 49 LYS H H 9.316 . 1 497 48 49 LYS HA H 5.665 . 1 498 48 49 LYS HB2 H 1.704 . 2 499 48 49 LYS HB3 H 1.603 . 2 500 48 49 LYS HD2 H 1.037 . 2 501 48 49 LYS HD3 H 0.898 . 2 502 48 49 LYS HE2 H 2.065 . 2 503 48 49 LYS HE3 H 1.795 . 2 504 48 49 LYS HG2 H 1.165 . 2 505 48 49 LYS HG3 H 1.130 . 2 506 48 49 LYS C C 174.780 . 1 507 48 49 LYS CA C 54.625 . 1 508 48 49 LYS CB C 36.344 . 1 509 48 49 LYS CD C 29.521 . 1 510 48 49 LYS CE C 41.056 . 1 511 48 49 LYS CG C 24.974 . 1 512 48 49 LYS N N 126.002 . 1 513 49 50 PHE H H 8.755 . 1 514 49 50 PHE HA H 5.700 . 1 515 49 50 PHE HB2 H 3.155 . 2 516 49 50 PHE HB3 H 2.980 . 2 517 49 50 PHE HD1 H 6.476 . 3 518 49 50 PHE HD2 H 6.476 . 3 519 49 50 PHE HE1 H 6.630 . 3 520 49 50 PHE HE2 H 6.630 . 3 521 49 50 PHE HZ H 6.675 . 1 522 49 50 PHE C C 173.825 . 1 523 49 50 PHE CA C 55.670 . 1 524 49 50 PHE CB C 43.507 . 1 525 49 50 PHE CD1 C 132.240 . 3 526 49 50 PHE CD2 C 132.240 . 3 527 49 50 PHE CE1 C 129.510 . 3 528 49 50 PHE CE2 C 129.510 . 3 529 49 50 PHE CZ C 127.540 . 1 530 49 50 PHE N N 121.790 . 1 531 50 51 GLN H H 8.632 . 1 532 50 51 GLN HA H 4.562 . 1 533 50 51 GLN HB2 H 1.683 . 2 534 50 51 GLN HB3 H 1.501 . 2 535 50 51 GLN HG2 H 2.049 . 2 536 50 51 GLN HG3 H 1.935 . 2 537 50 51 GLN C C 173.706 . 1 538 50 51 GLN CA C 54.700 . 1 539 50 51 GLN CB C 32.762 . 1 540 50 51 GLN CG C 33.731 . 1 541 50 51 GLN N N 121.790 . 1 542 51 52 THR H H 8.634 . 1 543 51 52 THR HA H 4.885 . 1 544 51 52 THR HB H 4.260 . 1 545 51 52 THR HG2 H 1.485 . 1 546 51 52 THR C C 174.795 . 1 547 51 52 THR CA C 61.789 . 1 548 51 52 THR CB C 70.146 . 1 549 51 52 THR CG2 C 22.804 . 1 550 51 52 THR N N 119.944 . 1 551 52 53 GLY H H 8.120 . 1 552 52 53 GLY HA2 H 4.170 . 2 553 52 53 GLY HA3 H 3.900 . 2 554 52 53 GLY C C 174.447 . 1 555 52 53 GLY CA C 45.891 . 1 556 52 53 GLY N N 114.146 . 1 557 55 56 SER HA H 4.315 . 1 558 55 56 SER HB2 H 3.860 . 2 559 55 56 SER HB3 H 3.860 . 2 560 55 56 SER C C 173.900 . 1 561 55 56 SER CA C 58.247 . 1 562 55 56 SER CB C 63.862 . 1 563 56 57 ALA H H 7.925 . 1 564 56 57 ALA HA H 4.300 . 1 565 56 57 ALA HB H 1.290 . 1 566 56 57 ALA C C 176.407 . 1 567 56 57 ALA CA C 52.108 . 1 568 56 57 ALA CB C 19.455 . 1 569 56 57 ALA N N 124.873 . 1 570 57 58 PHE H H 7.865 . 1 571 57 58 PHE HA H 4.900 . 1 572 57 58 PHE HB2 H 2.745 . 2 573 57 58 PHE HB3 H 2.670 . 2 574 57 58 PHE HD1 H 6.955 . 3 575 57 58 PHE HD2 H 6.955 . 3 576 57 58 PHE HE1 H 7.160 . 3 577 57 58 PHE HE2 H 7.160 . 3 578 57 58 PHE C C 175.138 . 1 579 57 58 PHE CA C 56.588 . 1 580 57 58 PHE CB C 41.227 . 1 581 57 58 PHE CD1 C 132.240 . 3 582 57 58 PHE CD2 C 132.240 . 3 583 57 58 PHE CE1 C 130.600 . 3 584 57 58 PHE CE2 C 130.600 . 3 585 57 58 PHE N N 117.487 . 1 586 58 59 ASP H H 8.069 . 1 587 58 59 ASP HA H 4.689 . 1 588 58 59 ASP HB2 H 1.795 . 2 589 58 59 ASP HB3 H 0.990 . 2 590 58 59 ASP C C 173.812 . 1 591 58 59 ASP CA C 53.407 . 1 592 58 59 ASP CB C 45.252 . 1 593 58 59 ASP N N 120.518 . 1 594 59 60 VAL H H 8.205 . 1 595 59 60 VAL HA H 5.085 . 1 596 59 60 VAL HB H 1.820 . 1 597 59 60 VAL HG1 H 0.720 . 2 598 59 60 VAL HG2 H 0.720 . 2 599 59 60 VAL C C 174.945 . 1 600 59 60 VAL CA C 60.710 . 1 601 59 60 VAL CB C 35.771 . 1 602 59 60 VAL CG1 C 21.235 . 1 603 59 60 VAL CG2 C 21.235 . 1 604 59 60 VAL N N 116.166 . 1 605 60 61 VAL H H 9.272 . 1 606 60 61 VAL HA H 4.310 . 1 607 60 61 VAL HB H 2.185 . 1 608 60 61 VAL HG1 H 1.115 . 2 609 60 61 VAL HG2 H 1.003 . 2 610 60 61 VAL C C 174.885 . 1 611 60 61 VAL CA C 61.117 . 1 612 60 61 VAL CB C 34.900 . 1 613 60 61 VAL CG1 C 21.873 . 1 614 60 61 VAL CG2 C 20.614 . 1 615 60 61 VAL N N 125.606 . 1 616 61 62 GLU H H 9.113 . 1 617 61 62 GLU HA H 4.348 . 1 618 61 62 GLU HB2 H 2.045 . 2 619 61 62 GLU HB3 H 2.045 . 2 620 61 62 GLU HG2 H 2.360 . 2 621 61 62 GLU HG3 H 2.360 . 2 622 61 62 GLU C C 175.437 . 1 623 61 62 GLU CA C 58.431 . 1 624 61 62 GLU CB C 29.689 . 1 625 61 62 GLU CG C 36.846 . 1 626 61 62 GLU N N 127.978 . 1 627 62 63 VAL H H 7.600 . 1 628 62 63 VAL HA H 3.990 . 1 629 62 63 VAL HB H 1.265 . 1 630 62 63 VAL HG1 H 0.003 . 2 631 62 63 VAL HG2 H 0.378 . 2 632 62 63 VAL C C 174.064 . 1 633 62 63 VAL CA C 60.998 . 1 634 62 63 VAL CB C 33.502 . 1 635 62 63 VAL CG1 C 20.595 . 1 636 62 63 VAL CG2 C 19.430 . 1 637 62 63 VAL N N 121.525 . 1 638 63 64 GLU H H 7.824 . 1 639 63 64 GLU HA H 4.320 . 1 640 63 64 GLU HB2 H 2.069 . 2 641 63 64 GLU HB3 H 2.069 . 2 642 63 64 GLU HG2 H 2.000 . 2 643 63 64 GLU C C 174.333 . 1 644 63 64 GLU CA C 56.505 . 1 645 63 64 GLU CB C 31.127 . 1 646 63 64 GLU CG C 36.576 . 1 647 63 64 GLU N N 123.203 . 1 648 64 65 GLU H H 8.640 . 1 649 64 65 GLU C C 172.289 . 1 650 64 65 GLU CA C 55.894 . 1 651 64 65 GLU CB C 29.778 . 1 652 64 65 GLU N N 118.697 . 1 653 65 66 PRO HA H 4.627 . 1 654 65 66 PRO HB2 H 1.575 . 2 655 65 66 PRO HB3 H 1.405 . 2 656 65 66 PRO HD2 H 3.620 . 2 657 65 66 PRO HD3 H 3.235 . 2 658 65 66 PRO HG2 H 2.084 . 2 659 65 66 PRO HG3 H 1.314 . 2 660 65 66 PRO C C 177.466 . 1 661 65 66 PRO CA C 63.132 . 1 662 65 66 PRO CB C 31.494 . 1 663 65 66 PRO CD C 50.115 . 1 664 65 66 PRO CG C 27.735 . 1 665 66 67 ALA H H 8.589 . 1 666 66 67 ALA HA H 4.364 . 1 667 66 67 ALA HB H 1.177 . 1 668 66 67 ALA C C 176.616 . 1 669 66 67 ALA CA C 52.387 . 1 670 66 67 ALA CB C 20.824 . 1 671 66 67 ALA N N 122.927 . 1 672 67 68 GLY H H 8.868 . 1 673 67 68 GLY C C 170.722 . 1 674 67 68 GLY CA C 45.671 . 1 675 67 68 GLY N N 108.599 . 1 676 68 69 PRO HA H 4.450 . 1 677 68 69 PRO HB2 H 2.117 . 2 678 68 69 PRO HB3 H 1.760 . 2 679 68 69 PRO HD2 H 3.450 . 2 680 68 69 PRO HD3 H 3.353 . 2 681 68 69 PRO HG2 H 1.973 . 2 682 68 69 PRO HG3 H 1.744 . 2 683 68 69 PRO C C 176.481 . 1 684 68 69 PRO CA C 63.579 . 1 685 68 69 PRO CB C 31.718 . 1 686 68 69 PRO CD C 50.670 . 1 687 68 69 PRO CG C 27.874 . 1 688 69 70 ALA H H 8.600 . 1 689 69 70 ALA HA H 4.915 . 1 690 69 70 ALA HB H 1.080 . 1 691 69 70 ALA C C 174.005 . 1 692 69 70 ALA CA C 51.566 . 1 693 69 70 ALA CB C 23.137 . 1 694 69 70 ALA N N 127.512 . 1 695 70 71 VAL H H 9.034 . 1 696 70 71 VAL HA H 5.147 . 1 697 70 71 VAL HB H 2.054 . 1 698 70 71 VAL HG1 H 0.855 . 2 699 70 71 VAL HG2 H 0.900 . 2 700 70 71 VAL C C 175.676 . 1 701 70 71 VAL CA C 61.341 . 1 702 70 71 VAL CB C 35.150 . 1 703 70 71 VAL CG1 C 22.495 . 1 704 70 71 VAL CG2 C 21.404 . 1 705 70 71 VAL N N 118.291 . 1 706 71 72 LEU H H 9.757 . 1 707 71 72 LEU HA H 5.833 . 1 708 71 72 LEU HB2 H 2.060 . 2 709 71 72 LEU HB3 H 1.491 . 2 710 71 72 LEU HD1 H 0.882 . 2 711 71 72 LEU HD2 H 0.943 . 2 712 71 72 LEU HG H 1.564 . 1 713 71 72 LEU C C 175.228 . 1 714 71 72 LEU CA C 52.909 . 1 715 71 72 LEU CB C 47.164 . 1 716 71 72 LEU CD1 C 27.775 . 1 717 71 72 LEU CD2 C 24.713 . 1 718 71 72 LEU CG C 27.995 . 1 719 71 72 LEU N N 131.853 . 1 720 72 73 THR H H 9.774 . 1 721 72 73 THR HA H 5.783 . 1 722 72 73 THR HB H 3.797 . 1 723 72 73 THR HG2 H 0.891 . 1 724 72 73 THR C C 173.288 . 1 725 72 73 THR CA C 61.341 . 1 726 72 73 THR CB C 70.444 . 1 727 72 73 THR CG2 C 21.300 . 1 728 72 73 THR N N 125.683 . 1 729 73 74 ILE H H 9.085 . 1 730 73 74 ILE HA H 4.927 . 1 731 73 74 ILE HB H 1.634 . 1 732 73 74 ILE HD1 H 0.800 . 1 733 73 74 ILE HG12 H 1.634 . 1 734 73 74 ILE HG13 H 1.010 . 1 735 73 74 ILE HG2 H 0.695 . 2 736 73 74 ILE C C 174.482 . 1 737 73 74 ILE CA C 59.849 . 1 738 73 74 ILE CB C 41.343 . 1 739 73 74 ILE CD1 C 15.148 . 1 740 73 74 ILE CG1 C 27.227 . 2 741 73 74 ILE CG2 C 17.188 . 1 742 73 74 ILE N N 124.883 . 1 743 74 75 GLY H H 9.824 . 1 744 74 75 GLY HA2 H 5.010 . 2 745 74 75 GLY HA3 H 3.193 . 2 746 74 75 GLY C C 170.065 . 1 747 74 75 GLY CA C 44.776 . 1 748 74 75 GLY N N 114.001 . 1 749 75 76 LEU H H 7.814 . 1 750 75 76 LEU HA H 5.102 . 1 751 75 76 LEU HB2 H 1.925 . 2 752 75 76 LEU HB3 H 0.915 . 2 753 75 76 LEU HD1 H 0.665 . 2 754 75 76 LEU HD2 H 0.665 . 2 755 75 76 LEU HG H 1.433 . 1 756 75 76 LEU C C 174.751 . 1 757 75 76 LEU CA C 53.282 . 1 758 75 76 LEU CB C 44.477 . 1 759 75 76 LEU CD1 C 25.327 . 1 760 75 76 LEU CD2 C 23.032 . 1 761 75 76 LEU CG C 27.600 . 1 762 75 76 LEU N N 125.165 . 1 763 76 77 GLY H H 9.344 . 1 764 76 77 GLY HA2 H 4.356 . 2 765 76 77 GLY HA3 H 3.285 . 2 766 76 77 GLY C C 172.542 . 1 767 76 77 GLY CA C 42.985 . 1 768 76 77 GLY N N 113.551 . 1 769 77 78 HIS H H 8.117 . 1 770 77 78 HIS HA H 4.435 . 1 771 77 78 HIS HB2 H 3.140 . 2 772 77 78 HIS HB3 H 3.090 . 2 773 77 78 HIS C C 176.168 . 1 774 77 78 HIS CA C 56.876 . 1 775 77 78 HIS CB C 30.634 . 1 776 77 78 HIS N N 117.220 . 1 777 78 79 LYS H H 8.909 . 1 778 78 79 LYS HA H 3.800 . 1 779 78 79 LYS HB2 H 2.044 . 2 780 78 79 LYS HB3 H 1.680 . 2 781 78 79 LYS HD2 H 1.645 . 2 782 78 79 LYS HD3 H 1.625 . 2 783 78 79 LYS HE2 H 3.000 . 2 784 78 79 LYS HE3 H 2.979 . 2 785 78 79 LYS HG2 H 1.210 . 2 786 78 79 LYS HG3 H 1.155 . 2 787 78 79 LYS C C 176.810 . 1 788 78 79 LYS CA C 56.863 . 1 789 78 79 LYS CB C 30.449 . 1 790 78 79 LYS CD C 29.206 . 1 791 78 79 LYS CE C 42.124 . 1 792 78 79 LYS CG C 25.257 . 1 793 78 79 LYS N N 120.566 . 1 794 79 80 GLY H H 8.255 . 1 795 79 80 GLY HA2 H 4.159 . 2 796 79 80 GLY HA3 H 3.395 . 2 797 79 80 GLY C C 174.900 . 1 798 79 80 GLY CA C 46.126 . 1 799 79 80 GLY N N 105.141 . 1 800 80 81 ARG H H 7.033 . 1 801 80 81 ARG HA H 4.569 . 1 802 80 81 ARG HB2 H 2.005 . 2 803 80 81 ARG HB3 H 1.515 . 2 804 80 81 ARG HD2 H 3.230 . 2 805 80 81 ARG HD3 H 3.134 . 2 806 80 81 ARG HG2 H 1.460 . 2 807 80 81 ARG HG3 H 1.430 . 2 808 80 81 ARG C C 173.557 . 1 809 80 81 ARG CA C 57.291 . 1 810 80 81 ARG CB C 30.594 . 1 811 80 81 ARG CD C 43.309 . 1 812 80 81 ARG CG C 28.461 . 1 813 80 81 ARG N N 124.810 . 1 814 81 82 LEU H H 8.656 . 1 815 81 82 LEU HA H 5.117 . 1 816 81 82 LEU HB2 H 1.448 . 2 817 81 82 LEU HB3 H 1.116 . 2 818 81 82 LEU HD1 H 0.230 . 2 819 81 82 LEU HD2 H 0.575 . 2 820 81 82 LEU HG H 1.168 . 1 821 81 82 LEU C C 173.512 . 1 822 81 82 LEU CA C 53.431 . 1 823 81 82 LEU CB C 46.567 . 1 824 81 82 LEU CD1 C 25.282 . 1 825 81 82 LEU CD2 C 24.685 . 1 826 81 82 LEU CG C 26.916 . 1 827 81 82 LEU N N 130.947 . 1 828 82 83 ALA H H 8.615 . 1 829 82 83 ALA HA H 5.032 . 1 830 82 83 ALA HB H 0.999 . 1 831 82 83 ALA C C 175.004 . 1 832 82 83 ALA CA C 50.298 . 1 833 82 83 ALA CB C 23.062 . 1 834 82 83 ALA N N 127.873 . 1 835 83 84 VAL H H 8.172 . 1 836 83 84 VAL HA H 4.685 . 1 837 83 84 VAL HB H 0.138 . 1 838 83 84 VAL HG1 H 0.595 . 2 839 83 84 VAL HG2 H 0.465 . 2 840 83 84 VAL C C 173.855 . 1 841 83 84 VAL CA C 60.942 . 1 842 83 84 VAL CB C 33.488 . 1 843 83 84 VAL CG1 C 20.950 . 1 844 83 84 VAL CG2 C 20.602 . 1 845 83 84 VAL N N 122.353 . 1 846 84 85 VAL H H 9.205 . 1 847 84 85 VAL HA H 4.444 . 1 848 84 85 VAL HB H 2.065 . 1 849 84 85 VAL HG1 H 0.910 . 2 850 84 85 VAL HG2 H 0.685 . 2 851 84 85 VAL C C 174.124 . 1 852 84 85 VAL CA C 60.250 . 1 853 84 85 VAL CB C 35.076 . 1 854 84 85 VAL CG1 C 22.126 . 1 855 84 85 VAL CG2 C 20.679 . 1 856 84 85 VAL N N 124.455 . 1 857 85 86 LEU H H 9.514 . 1 858 85 86 LEU HA H 5.500 . 1 859 85 86 LEU HB2 H 2.056 . 2 860 85 86 LEU HB3 H 1.175 . 2 861 85 86 LEU HD1 H 0.860 . 2 862 85 86 LEU HD2 H 1.242 . 2 863 85 86 LEU HG H 1.676 . 1 864 85 86 LEU C C 173.706 . 1 865 85 86 LEU CA C 53.655 . 1 866 85 86 LEU CB C 45.895 . 1 867 85 86 LEU CD1 C 27.442 . 1 868 85 86 LEU CD2 C 23.912 . 1 869 85 86 LEU CG C 27.764 . 1 870 85 86 LEU N N 127.728 . 1 871 86 87 ASP H H 9.076 . 1 872 86 87 ASP HA H 5.880 . 1 873 86 87 ASP HB2 H 2.677 . 2 874 86 87 ASP HB3 H 2.600 . 2 875 86 87 ASP C C 175.541 . 1 876 86 87 ASP CA C 53.581 . 1 877 86 87 ASP CB C 44.925 . 1 878 86 87 ASP N N 128.589 . 1 879 87 88 TYR H H 8.892 . 1 880 87 88 TYR HA H 5.270 . 1 881 87 88 TYR HB2 H 3.190 . 2 882 87 88 TYR HB3 H 2.785 . 2 883 87 88 TYR HD1 H 6.755 . 3 884 87 88 TYR HD2 H 6.755 . 3 885 87 88 TYR HE1 H 6.840 . 3 886 87 88 TYR HE2 H 6.840 . 3 887 87 88 TYR C C 172.856 . 1 888 87 88 TYR CA C 55.669 . 1 889 87 88 TYR CB C 39.926 . 1 890 87 88 TYR CD1 C 133.540 . 3 891 87 88 TYR CD2 C 133.540 . 3 892 87 88 TYR CE1 C 117.040 . 3 893 87 88 TYR CE2 C 117.040 . 3 894 87 88 TYR N N 118.385 . 1 895 88 89 THR H H 8.205 . 1 896 88 89 THR HA H 4.380 . 1 897 88 89 THR HB H 3.965 . 1 898 88 89 THR HG2 H 1.268 . 1 899 88 89 THR C C 174.616 . 1 900 88 89 THR CA C 63.237 . 1 901 88 89 THR CB C 69.400 . 1 902 88 89 THR CG2 C 21.908 . 1 903 88 89 THR N N 118.134 . 1 904 89 90 ARG H H 8.808 . 1 905 89 90 ARG HA H 5.142 . 1 906 89 90 ARG HB2 H 2.164 . 2 907 89 90 ARG HB3 H 1.752 . 2 908 89 90 ARG HD2 H 3.140 . 2 909 89 90 ARG HD3 H 2.835 . 2 910 89 90 ARG HG2 H 1.970 . 2 911 89 90 ARG HG3 H 1.380 . 2 912 89 90 ARG C C 178.421 . 1 913 89 90 ARG CA C 55.521 . 1 914 89 90 ARG CB C 33.882 . 1 915 89 90 ARG CD C 44.109 . 1 916 89 90 ARG CG C 28.111 . 1 917 89 90 ARG N N 126.412 . 1 918 90 91 LEU H H 8.738 . 1 919 90 91 LEU HA H 4.032 . 1 920 90 91 LEU HB2 H 1.726 . 2 921 90 91 LEU HB3 H 1.553 . 2 922 90 91 LEU HD1 H 0.890 . 2 923 90 91 LEU HD2 H 0.890 . 2 924 90 91 LEU HG H 1.525 . 1 925 90 91 LEU C C 177.198 . 1 926 90 91 LEU CA C 57.312 . 1 927 90 91 LEU CB C 42.090 . 1 928 90 91 LEU CD1 C 25.029 . 1 929 90 91 LEU CD2 C 23.235 . 1 930 90 91 LEU CG C 26.890 . 1 931 90 91 LEU N N 121.568 . 1 932 91 92 ASN H H 8.119 . 1 933 91 92 ASN HA H 4.532 . 1 934 91 92 ASN HB2 H 3.083 . 2 935 91 92 ASN HB3 H 2.859 . 2 936 91 92 ASN C C 175.198 . 1 937 91 92 ASN CA C 53.402 . 1 938 91 92 ASN CB C 37.332 . 1 939 91 92 ASN N N 115.603 . 1 940 92 93 ALA H H 8.006 . 1 941 92 93 ALA HA H 3.952 . 1 942 92 93 ALA HB H 1.492 . 1 943 92 93 ALA C C 175.959 . 1 944 92 93 ALA CA C 53.925 . 1 945 92 93 ALA CB C 17.681 . 1 946 92 93 ALA N N 116.706 . 1 947 93 94 ALA H H 7.395 . 1 948 93 94 ALA HA H 4.470 . 1 949 93 94 ALA HB H 1.395 . 1 950 93 94 ALA C C 175.392 . 1 951 93 94 ALA CA C 51.553 . 1 952 93 94 ALA CB C 20.284 . 1 953 93 94 ALA N N 121.144 . 1 954 94 95 LEU H H 8.079 . 1 955 94 95 LEU HA H 4.745 . 1 956 94 95 LEU HB2 H 1.430 . 2 957 94 95 LEU HB3 H 1.375 . 2 958 94 95 LEU HD1 H 0.750 . 2 959 94 95 LEU HD2 H 0.750 . 2 960 94 95 LEU HG H 1.531 . 1 961 94 95 LEU C C 177.332 . 1 962 94 95 LEU CA C 54.411 . 1 963 94 95 LEU CB C 44.194 . 1 964 94 95 LEU CD1 C 25.232 . 1 965 94 95 LEU CD2 C 24.582 . 1 966 94 95 LEU CG C 27.030 . 1 967 94 95 LEU N N 119.494 . 1 968 95 96 GLY H H 8.741 . 1 969 95 96 GLY HA2 H 4.410 . 2 970 95 96 GLY HA3 H 2.500 . 2 971 95 96 GLY C C 172.662 . 1 972 95 96 GLY CA C 43.358 . 1 973 95 96 GLY N N 110.844 . 1 974 96 97 SER H H 8.234 . 1 975 96 97 SER HA H 5.605 . 1 976 96 97 SER HB2 H 3.730 . 2 977 96 97 SER HB3 H 3.585 . 2 978 96 97 SER C C 173.318 . 1 979 96 97 SER CA C 58.619 . 1 980 96 97 SER CB C 65.957 . 1 981 96 97 SER N N 116.900 . 1 982 97 98 ALA H H 9.268 . 1 983 97 98 ALA HA H 5.180 . 1 984 97 98 ALA HB H 1.615 . 1 985 97 98 ALA C C 174.169 . 1 986 97 98 ALA CA C 50.894 . 1 987 97 98 ALA CB C 23.361 . 1 988 97 98 ALA N N 131.400 . 1 989 98 99 ALA H H 9.134 . 1 990 98 99 ALA HA H 5.405 . 1 991 98 99 ALA HB H 1.432 . 1 992 98 99 ALA C C 174.751 . 1 993 98 99 ALA CA C 50.894 . 1 994 98 99 ALA CB C 26.868 . 1 995 98 99 ALA N N 118.464 . 1 996 99 100 TYR H H 8.828 . 1 997 99 100 TYR HA H 5.290 . 1 998 99 100 TYR HB2 H 2.645 . 2 999 99 100 TYR HB3 H 2.423 . 2 1000 99 100 TYR HD1 H 5.980 . 3 1001 99 100 TYR HD2 H 5.980 . 3 1002 99 100 TYR HE1 H 6.010 . 3 1003 99 100 TYR HE2 H 6.010 . 3 1004 99 100 TYR C C 171.572 . 1 1005 99 100 TYR CA C 55.372 . 1 1006 99 100 TYR CB C 42.836 . 1 1007 99 100 TYR CD1 C 131.940 . 3 1008 99 100 TYR CD2 C 131.940 . 3 1009 99 100 TYR CE1 C 116.440 . 3 1010 99 100 TYR CE2 C 116.440 . 3 1011 99 100 TYR N N 115.177 . 1 1012 100 101 VAL H H 8.234 . 1 1013 100 101 VAL HA H 4.685 . 1 1014 100 101 VAL HB H 0.920 . 1 1015 100 101 VAL HG1 H 0.665 . 2 1016 100 101 VAL HG2 H 0.700 . 2 1017 100 101 VAL C C 176.228 . 1 1018 100 101 VAL CA C 60.072 . 1 1019 100 101 VAL CB C 35.971 . 1 1020 100 101 VAL CG1 C 22.466 . 1 1021 100 101 VAL CG2 C 20.531 . 1 1022 100 101 VAL N N 117.853 . 1 1023 101 102 VAL H H 9.391 . 1 1024 101 102 VAL HA H 4.200 . 1 1025 101 102 VAL HB H 2.070 . 1 1026 101 102 VAL HG1 H 1.000 . 2 1027 101 102 VAL HG2 H 0.920 . 2 1028 101 102 VAL C C 175.332 . 1 1029 101 102 VAL CA C 61.117 . 1 1030 101 102 VAL CB C 32.986 . 1 1031 101 102 VAL CG1 C 21.679 . 1 1032 101 102 VAL CG2 C 20.354 . 1 1033 101 102 VAL N N 128.858 . 1 1034 102 103 GLU H H 8.612 . 1 1035 102 103 GLU HA H 4.260 . 1 1036 102 103 GLU HB2 H 2.011 . 2 1037 102 103 GLU HB3 H 1.995 . 2 1038 102 103 GLU HG2 H 2.390 . 2 1039 102 103 GLU HG3 H 2.280 . 2 1040 102 103 GLU C C 176.272 . 1 1041 102 103 GLU CA C 58.505 . 1 1042 102 103 GLU CB C 30.076 . 1 1043 102 103 GLU CG C 35.924 . 1 1044 102 103 GLU N N 125.118 . 1 1045 103 104 ASP H H 8.648 . 1 1046 103 104 ASP HA H 4.715 . 1 1047 103 104 ASP HB2 H 2.834 . 2 1048 103 104 ASP HB3 H 2.510 . 2 1049 103 104 ASP C C 176.183 . 1 1050 103 104 ASP CA C 53.208 . 1 1051 103 104 ASP CB C 40.523 . 1 1052 103 104 ASP N N 117.895 . 1 1053 104 105 SER H H 7.640 . 1 1054 104 105 SER HA H 4.075 . 1 1055 104 105 SER HB2 H 4.070 . 2 1056 104 105 SER HB3 H 3.792 . 2 1057 104 105 SER C C 174.989 . 1 1058 104 105 SER CA C 60.893 . 1 1059 104 105 SER CB C 64.983 . 1 1060 104 105 SER N N 114.947 . 1 1061 105 106 GLY H H 8.599 . 1 1062 105 106 GLY HA2 H 4.231 . 2 1063 105 106 GLY HA3 H 3.770 . 2 1064 105 106 GLY C C 175.258 . 1 1065 105 106 GLY CA C 45.522 . 1 1066 105 106 GLY N N 108.870 . 1 1067 106 107 CYS H H 8.513 . 1 1068 106 107 CYS HA H 4.482 . 1 1069 106 107 CYS HB2 H 3.100 . 2 1070 106 107 CYS HB3 H 2.600 . 2 1071 106 107 CYS C C 174.124 . 1 1072 106 107 CYS CA C 55.297 . 1 1073 106 107 CYS CB C 41.791 . 1 1074 106 107 CYS N N 120.013 . 1 1075 107 108 SER H H 10.109 . 1 1076 107 108 SER HA H 4.575 . 1 1077 107 108 SER HB2 H 4.160 . 2 1078 107 108 SER HB3 H 4.055 . 2 1079 107 108 SER C C 172.363 . 1 1080 107 108 SER CA C 58.058 . 1 1081 107 108 SER CB C 64.400 . 1 1082 107 108 SER N N 122.042 . 1 1083 108 109 SER H H 7.924 . 1 1084 108 109 SER HA H 4.270 . 1 1085 108 109 SER HB2 H 4.035 . 2 1086 108 109 SER HB3 H 3.970 . 2 1087 108 109 SER C C 174.437 . 1 1088 108 109 SER CA C 60.136 . 1 1089 108 109 SER CB C 63.468 . 1 1090 108 109 SER N N 110.146 . 1 1091 109 110 SER H H 7.612 . 1 1092 109 110 SER HA H 5.021 . 1 1093 109 110 SER HB2 H 3.630 . 2 1094 109 110 SER HB3 H 3.610 . 2 1095 109 110 SER C C 173.557 . 1 1096 109 110 SER CA C 58.054 . 1 1097 109 110 SER CB C 64.135 . 1 1098 109 110 SER N N 115.830 . 1 1099 110 111 GLU H H 8.939 . 1 1100 110 111 GLU HA H 4.815 . 1 1101 110 111 GLU HB2 H 2.080 . 2 1102 110 111 GLU HB3 H 2.020 . 2 1103 110 111 GLU HG2 H 1.220 . 2 1104 110 111 GLU HG3 H 1.210 . 2 1105 110 111 GLU C C 175.601 . 1 1106 110 111 GLU CA C 53.879 . 1 1107 110 111 GLU CB C 34.553 . 1 1108 110 111 GLU CG C 34.553 . 1 1109 110 111 GLU N N 123.533 . 1 1110 111 112 GLU H H 8.932 . 1 1111 111 112 GLU HA H 4.600 . 1 1112 111 112 GLU HB2 H 2.000 . 2 1113 111 112 GLU HB3 H 1.965 . 2 1114 111 112 GLU HG2 H 2.145 . 2 1115 111 112 GLU HG3 H 2.005 . 2 1116 111 112 GLU C C 175.720 . 1 1117 111 112 GLU CA C 56.118 . 1 1118 111 112 GLU CB C 30.822 . 1 1119 111 112 GLU CG C 37.291 . 1 1120 111 112 GLU N N 121.797 . 1 1121 112 113 VAL H H 9.525 . 1 1122 112 113 VAL HA H 4.905 . 1 1123 112 113 VAL HB H 1.865 . 1 1124 112 113 VAL HG1 H 0.877 . 2 1125 112 113 VAL HG2 H 0.142 . 2 1126 112 113 VAL C C 174.736 . 1 1127 112 113 VAL CA C 61.117 . 1 1128 112 113 VAL CB C 32.539 . 1 1129 112 113 VAL CG1 C 23.530 . 1 1130 112 113 VAL CG2 C 23.070 . 1 1131 112 113 VAL N N 130.816 . 1 1132 113 114 SER H H 8.980 . 1 1133 113 114 SER HA H 5.095 . 1 1134 113 114 SER HB2 H 3.830 . 2 1135 113 114 SER HB3 H 3.830 . 2 1136 113 114 SER C C 173.124 . 1 1137 113 114 SER CA C 57.088 . 1 1138 113 114 SER CB C 64.997 . 1 1139 113 114 SER N N 120.580 . 1 1140 114 115 PHE H H 8.889 . 1 1141 114 115 PHE HA H 5.109 . 1 1142 114 115 PHE HB2 H 2.785 . 2 1143 114 115 PHE HB3 H 2.540 . 2 1144 114 115 PHE HD1 H 6.950 . 3 1145 114 115 PHE HD2 H 6.950 . 3 1146 114 115 PHE HE1 H 6.950 . 3 1147 114 115 PHE HE2 H 6.950 . 3 1148 114 115 PHE C C 175.183 . 1 1149 114 115 PHE CA C 56.416 . 1 1150 114 115 PHE CB C 42.164 . 1 1151 114 115 PHE CD1 C 132.240 . 3 1152 114 115 PHE CD2 C 132.240 . 3 1153 114 115 PHE CE1 C 129.510 . 3 1154 114 115 PHE CE2 C 129.510 . 3 1155 114 115 PHE N N 122.107 . 1 1156 115 116 GLN H H 9.145 . 1 1157 115 116 GLN HA H 4.869 . 1 1158 115 116 GLN HB2 H 2.201 . 2 1159 115 116 GLN HB3 H 2.070 . 2 1160 115 116 GLN HE21 H 2.380 . 2 1161 115 116 GLN HE22 H 2.365 . 2 1162 115 116 GLN HG2 H 2.375 . 2 1163 115 116 GLN HG3 H 2.368 . 2 1164 115 116 GLN C C 174.258 . 1 1165 115 116 GLN CA C 55.520 . 1 1166 115 116 GLN CB C 32.016 . 1 1167 115 116 GLN CG C 34.124 . 1 1168 115 116 GLN N N 122.069 . 1 1169 116 117 GLY H H 8.521 . 1 1170 116 117 GLY HA2 H 4.760 . 2 1171 116 117 GLY HA3 H 4.200 . 2 1172 116 117 GLY C C 175.019 . 1 1173 116 117 GLY CA C 46.268 . 1 1174 116 117 GLY N N 114.558 . 1 1175 117 118 VAL H H 7.623 . 1 1176 117 118 VAL HA H 3.781 . 1 1177 117 118 VAL HB H 2.051 . 1 1178 117 118 VAL HG1 H 0.607 . 2 1179 117 118 VAL HG2 H 0.782 . 2 1180 117 118 VAL C C 175.124 . 1 1181 117 118 VAL CA C 62.301 . 1 1182 117 118 VAL CB C 31.337 . 1 1183 117 118 VAL CG1 C 23.323 . 1 1184 117 118 VAL CG2 C 19.882 . 1 1185 117 118 VAL N N 111.501 . 1 1186 118 119 GLY H H 8.254 . 1 1187 118 119 GLY HA2 H 4.429 . 2 1188 118 119 GLY HA3 H 3.833 . 2 1189 118 119 GLY C C 173.855 . 1 1190 118 119 GLY CA C 45.050 . 1 1191 118 119 GLY N N 106.983 . 1 1192 119 120 SER H H 8.537 . 1 1193 119 120 SER HA H 4.675 . 1 1194 119 120 SER HB2 H 3.838 . 2 1195 119 120 SER HB3 H 3.825 . 2 1196 119 120 SER C C 176.302 . 1 1197 119 120 SER CA C 58.356 . 1 1198 119 120 SER CB C 64.176 . 1 1199 119 120 SER N N 115.548 . 1 1200 120 121 GLY H H 8.913 . 1 1201 120 121 GLY HA2 H 4.025 . 2 1202 120 121 GLY HA3 H 3.860 . 2 1203 120 121 GLY C C 174.392 . 1 1204 120 121 GLY CA C 46.343 . 1 1205 120 121 GLY N N 115.266 . 1 1206 121 122 ALA H H 8.233 . 1 1207 121 122 ALA HA H 4.815 . 1 1208 121 122 ALA HB H 1.470 . 1 1209 121 122 ALA C C 177.794 . 1 1210 121 122 ALA CA C 52.909 . 1 1211 121 122 ALA CB C 20.451 . 1 1212 121 122 ALA N N 124.193 . 1 1213 122 123 THR H H 8.317 . 1 1214 122 123 THR HA H 5.045 . 1 1215 122 123 THR HB H 4.002 . 1 1216 122 123 THR HG2 H 1.150 . 1 1217 122 123 THR C C 172.423 . 1 1218 122 123 THR CA C 59.998 . 1 1219 122 123 THR CB C 72.534 . 1 1220 122 123 THR CG2 C 21.362 . 1 1221 122 123 THR N N 109.999 . 1 1222 123 124 LEU H H 8.718 . 1 1223 123 124 LEU HA H 5.384 . 1 1224 123 124 LEU HB2 H 1.673 . 2 1225 123 124 LEU HB3 H 1.120 . 2 1226 123 124 LEU HD1 H 0.698 . 2 1227 123 124 LEU HD2 H 0.652 . 2 1228 123 124 LEU HG H 1.365 . 1 1229 123 124 LEU C C 175.034 . 1 1230 123 124 LEU CA C 53.805 . 1 1231 123 124 LEU CB C 46.716 . 1 1232 123 124 LEU CD1 C 26.347 . 1 1233 123 124 LEU CD2 C 25.191 . 1 1234 123 124 LEU CG C 27.367 . 1 1235 123 124 LEU N N 124.526 . 1 1236 124 125 VAL H H 8.697 . 1 1237 124 125 VAL HA H 4.885 . 1 1238 124 125 VAL HB H 1.965 . 1 1239 124 125 VAL HG1 H 0.980 . 2 1240 124 125 VAL HG2 H 0.980 . 2 1241 124 125 VAL C C 174.318 . 1 1242 124 125 VAL CA C 60.669 . 1 1243 124 125 VAL CB C 35.971 . 1 1244 124 125 VAL CG1 C 21.432 . 1 1245 124 125 VAL CG2 C 21.432 . 1 1246 124 125 VAL N N 124.526 . 1 1247 125 126 VAL H H 8.490 . 1 1248 125 126 VAL HA H 5.177 . 1 1249 125 126 VAL HB H 2.005 . 1 1250 125 126 VAL HG1 H 1.017 . 2 1251 125 126 VAL HG2 H 1.017 . 2 1252 125 126 VAL C C 175.914 . 1 1253 125 126 VAL CA C 61.266 . 1 1254 125 126 VAL CB C 33.807 . 1 1255 125 126 VAL CG1 C 20.700 . 1 1256 125 126 VAL CG2 C 20.700 . 1 1257 125 126 VAL N N 127.843 . 1 1258 126 127 THR H H 8.787 . 1 1259 126 127 THR HA H 4.811 . 1 1260 126 127 THR HB H 4.384 . 1 1261 126 127 THR HG2 H 1.145 . 1 1262 126 127 THR C C 173.348 . 1 1263 126 127 THR CA C 59.401 . 1 1264 126 127 THR CB C 71.713 . 1 1265 126 127 THR CG2 C 21.016 . 1 1266 126 127 THR N N 118.715 . 1 1267 127 128 THR H H 8.267 . 1 1268 127 128 THR HA H 4.225 . 1 1269 127 128 THR HB H 3.965 . 1 1270 127 128 THR HG2 H 1.365 . 1 1271 127 128 THR C C 173.497 . 1 1272 127 128 THR CA C 63.878 . 1 1273 127 128 THR CB C 69.549 . 1 1274 127 128 THR CG2 C 22.188 . 1 1275 127 128 THR N N 116.708 . 1 1276 128 129 LEU H H 8.178 . 1 1277 128 129 LEU HA H 4.010 . 1 1278 128 129 LEU HB2 H 1.612 . 2 1279 128 129 LEU HB3 H 0.890 . 2 1280 128 129 LEU HD1 H 0.577 . 2 1281 128 129 LEU HD2 H 0.760 . 2 1282 128 129 LEU HG H 1.490 . 1 1283 128 129 LEU C C 177.078 . 1 1284 128 129 LEU CA C 56.416 . 1 1285 128 129 LEU CB C 41.506 . 1 1286 128 129 LEU CD1 C 25.947 . 1 1287 128 129 LEU CD2 C 24.440 . 1 1288 128 129 LEU CG C 26.217 . 1 1289 128 129 LEU N N 126.901 . 1 1290 129 130 GLY H H 8.754 . 1 1291 129 130 GLY HA2 H 3.910 . 2 1292 129 130 GLY HA3 H 3.565 . 2 1293 129 130 GLY C C 174.154 . 1 1294 129 130 GLY CA C 44.627 . 1 1295 129 130 GLY N N 115.651 . 1 1296 130 131 GLU H H 7.778 . 1 1297 130 131 GLU HA H 4.350 . 1 1298 130 131 GLU HB2 H 2.039 . 2 1299 130 131 GLU HB3 H 1.898 . 2 1300 130 131 GLU C C 175.720 . 1 1301 130 131 GLU CA C 55.817 . 1 1302 130 131 GLU CB C 30.084 . 1 1303 130 131 GLU CG C 36.464 . 1 1304 130 131 GLU N N 121.538 . 1 1305 131 132 SER H H 8.409 . 1 1306 131 132 SER CA C 56.715 . 1 1307 131 132 SER CB C 63.430 . 1 1308 131 132 SER N N 119.605 . 1 1309 132 133 PRO HA H 4.493 . 1 1310 132 133 PRO HB2 H 2.263 . 2 1311 132 133 PRO HB3 H 1.960 . 2 1312 132 133 PRO HD2 H 3.850 . 2 1313 132 133 PRO HD3 H 3.763 . 2 1314 132 133 PRO HG2 H 2.007 . 2 1315 132 133 PRO HG3 H 1.970 . 2 1316 132 133 PRO C C 177.093 . 1 1317 132 133 PRO CA C 63.568 . 1 1318 132 133 PRO CB C 32.204 . 1 1319 132 133 PRO CD C 50.949 . 1 1320 132 133 PRO CG C 27.446 . 1 1321 133 134 THR H H 8.009 . 1 1322 133 134 THR HA H 4.225 . 1 1323 133 134 THR HB H 4.203 . 1 1324 133 134 THR HG2 H 1.185 . 1 1325 133 134 THR C C 174.557 . 1 1326 133 134 THR CA C 62.171 . 1 1327 133 134 THR CB C 69.397 . 1 1328 133 134 THR CG2 C 21.461 . 1 1329 133 134 THR N N 113.433 . 1 1330 134 135 ALA H H 8.049 . 1 1331 134 135 ALA HA H 4.268 . 1 1332 134 135 ALA HB H 1.376 . 1 1333 134 135 ALA C C 178.078 . 1 1334 134 135 ALA CA C 52.896 . 1 1335 134 135 ALA CB C 19.452 . 1 1336 134 135 ALA N N 125.613 . 1 1337 135 136 VAL H H 8.000 . 1 1338 135 136 VAL HA H 3.985 . 1 1339 135 136 VAL HB H 2.050 . 1 1340 135 136 VAL HG1 H 0.915 . 2 1341 135 136 VAL HG2 H 0.895 . 2 1342 135 136 VAL C C 176.466 . 1 1343 135 136 VAL CA C 63.132 . 1 1344 135 136 VAL CB C 32.539 . 1 1345 135 136 VAL CG1 C 21.180 . 1 1346 135 136 VAL N N 118.415 . 1 1347 136 137 SER H H 8.093 . 1 1348 136 137 SER HA H 4.354 . 1 1349 136 137 SER HB2 H 3.840 . 2 1350 136 137 SER HB3 H 3.820 . 2 1351 136 137 SER CA C 58.855 . 1 1352 136 137 SER CB C 63.790 . 1 1353 136 137 SER N N 118.172 . 1 stop_ save_