data_25798 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of human I-type lectin domain ; _BMRB_accession_number 25798 _BMRB_flat_file_name bmr25798.str _Entry_type original _Submission_date 2015-09-07 _Accession_date 2015-09-27 _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 Proepster Johannes M. . 2 Yang Fan . . 3 Rabbani Said . . 4 Ernst Beat . . 5 Allain Frederic H.-T. . 6 Schubert Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 870 "13C chemical shifts" 620 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-07-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25799 'Structural basis of human Siglec-8-carbohydrate recognition' stop_ _Original_release_date 2016-07-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27357658 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Proepster Johannes M. . 2 Yang Fan . . 3 Rabbani Said . . 4 Ernst Beat . . 5 Allain Frederic H.-T. . 6 Schubert Mario . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4170 _Page_last 4179 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Siglec-8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $Siglec-8 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_Siglec-8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Siglec-8 _Molecular_mass 16665.598 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; MEGDRQYGDGYLLQVQELVT VQEGLSVHVPCSFSYPQDGW TDSDPVHGYWFRAGDRPYQD APVATNNPDREVQAETQGRF QLLGDIWSNDCSLSIRDARK RDKGSYFFRLERGSMKWSYK SQLNYKTKQLSVFVTALTHG SLVPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 GLY 4 4 ASP 5 5 ARG 6 6 GLN 7 7 TYR 8 8 GLY 9 9 ASP 10 10 GLY 11 11 TYR 12 12 LEU 13 13 LEU 14 14 GLN 15 15 VAL 16 16 GLN 17 17 GLU 18 18 LEU 19 19 VAL 20 20 THR 21 21 VAL 22 22 GLN 23 23 GLU 24 24 GLY 25 25 LEU 26 26 SER 27 27 VAL 28 28 HIS 29 29 VAL 30 30 PRO 31 31 CYS 32 32 SER 33 33 PHE 34 34 SER 35 35 TYR 36 36 PRO 37 37 GLN 38 38 ASP 39 39 GLY 40 40 TRP 41 41 THR 42 42 ASP 43 43 SER 44 44 ASP 45 45 PRO 46 46 VAL 47 47 HIS 48 48 GLY 49 49 TYR 50 50 TRP 51 51 PHE 52 52 ARG 53 53 ALA 54 54 GLY 55 55 ASP 56 56 ARG 57 57 PRO 58 58 TYR 59 59 GLN 60 60 ASP 61 61 ALA 62 62 PRO 63 63 VAL 64 64 ALA 65 65 THR 66 66 ASN 67 67 ASN 68 68 PRO 69 69 ASP 70 70 ARG 71 71 GLU 72 72 VAL 73 73 GLN 74 74 ALA 75 75 GLU 76 76 THR 77 77 GLN 78 78 GLY 79 79 ARG 80 80 PHE 81 81 GLN 82 82 LEU 83 83 LEU 84 84 GLY 85 85 ASP 86 86 ILE 87 87 TRP 88 88 SER 89 89 ASN 90 90 ASP 91 91 CYS 92 92 SER 93 93 LEU 94 94 SER 95 95 ILE 96 96 ARG 97 97 ASP 98 98 ALA 99 99 ARG 100 100 LYS 101 101 ARG 102 102 ASP 103 103 LYS 104 104 GLY 105 105 SER 106 106 TYR 107 107 PHE 108 108 PHE 109 109 ARG 110 110 LEU 111 111 GLU 112 112 ARG 113 113 GLY 114 114 SER 115 115 MET 116 116 LYS 117 117 TRP 118 118 SER 119 119 TYR 120 120 LYS 121 121 SER 122 122 GLN 123 123 LEU 124 124 ASN 125 125 TYR 126 126 LYS 127 127 THR 128 128 LYS 129 129 GLN 130 130 LEU 131 131 SER 132 132 VAL 133 133 PHE 134 134 VAL 135 135 THR 136 136 ALA 137 137 LEU 138 138 THR 139 139 HIS 140 140 GLY 141 141 SER 142 142 LEU 143 143 VAL 144 144 PRO 145 145 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI NM_014442.2 'human Siglec-8' . . . . . GB BC053319.1 'human Siglec-8' . . . . . UniProt Q9NYZ4 SIGL8_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $Siglec-8 Human 9606 Eukaryota Metazoa Homo sapiens SIGLEC8 'Full-lenght cDNA clone: IRAUp969G05104D(imaGenes GmbH, Germany);' 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 _Details $Siglec-8 'recombinant technology' . Escherichia coli 'Rosetta-gami B (DE3)' pET-43.1a ; Insert encoding for Siglec-8 lectin domain including residues M1-H139 (carrying C26S point mutation). Construct design described in: Proepster, J.M., et al, Protein Expr. Purif. 2015, 109C: 14-22 ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec-8 . mM 0.3 1.2 '[U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec-8 . mM 0.3 1.2 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Siglec-8 0.3 mM '[U-10% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' D2O 5 % [U-2H] H2O 95 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec-8 . mM 0.3 1.2 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 100 % . . [U-2H] stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec-8 . mM 0.3 1.2 '[U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 100 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATNOS/CANDID _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details 'simulated annealing and automated NOE assignment' save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'protein backbone torsion angle prediction from NMR chemical shifts' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task validation stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details 'force-field ff12SB' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_5 save_ save_2D_1H-13C_constant-time_HSQC_to_obtain_stereospecific_assignments_of_Val/Leu_methyls_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C constant-time HSQC to obtain stereospecific assignments of Val/Leu methyls' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.085 . M pH 7.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 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-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.062 0.02 1 2 1 1 MET HG2 H 2.63 0.02 1 3 1 1 MET HG3 H 2.63 0.02 1 4 1 1 MET HE H 2.127 0.02 1 5 1 1 MET CA C 55.223 0.4 1 6 1 1 MET CG C 31.107 0.4 1 7 1 1 MET CE C 16.873 0.4 1 8 2 2 GLU HA H 4.291 0.02 1 9 2 2 GLU HB2 H 2.049 0.02 2 10 2 2 GLU HB3 H 1.991 0.02 2 11 2 2 GLU HG2 H 2.303 0.02 1 12 2 2 GLU HG3 H 2.303 0.02 1 13 2 2 GLU C C 176.822 0.4 1 14 2 2 GLU CA C 57.234 0.4 1 15 2 2 GLU CB C 29.992 0.4 1 16 2 2 GLU CG C 36.154 0.4 1 17 3 3 GLY H H 8.681 0.02 1 18 3 3 GLY HA2 H 4.082 0.02 2 19 3 3 GLY HA3 H 3.91 0.02 2 20 3 3 GLY C C 174.047 0.4 1 21 3 3 GLY CA C 45.196 0.4 1 22 3 3 GLY N N 111.46 0.4 1 23 4 4 ASP H H 8.194 0.02 1 24 4 4 ASP HA H 4.622 0.02 1 25 4 4 ASP HB2 H 2.707 0.02 2 26 4 4 ASP HB3 H 2.685 0.02 2 27 4 4 ASP C C 176.419 0.4 1 28 4 4 ASP CA C 54.453 0.4 1 29 4 4 ASP CB C 41.263 0.4 1 30 4 4 ASP N N 120.475 0.4 1 31 5 5 ARG H H 8.377 0.02 1 32 5 5 ARG HA H 4.375 0.02 1 33 5 5 ARG HB2 H 1.812 0.02 1 34 5 5 ARG HB3 H 1.885 0.02 1 35 5 5 ARG HG2 H 1.658 0.02 1 36 5 5 ARG HG3 H 1.702 0.02 1 37 5 5 ARG HD2 H 3.213 0.02 1 38 5 5 ARG HD3 H 3.213 0.02 1 39 5 5 ARG C C 176.358 0.4 1 40 5 5 ARG CA C 56.193 0.4 1 41 5 5 ARG CB C 31.151 0.4 1 42 5 5 ARG CG C 27.164 0.4 1 43 5 5 ARG CD C 43.405 0.4 1 44 5 5 ARG N N 121.467 0.4 1 45 6 6 GLN H H 8.782 0.02 1 46 6 6 GLN HA H 4.469 0.02 1 47 6 6 GLN HB2 H 2.229 0.02 1 48 6 6 GLN HB3 H 2.127 0.02 1 49 6 6 GLN HG2 H 2.234 0.02 1 50 6 6 GLN HG3 H 2.465 0.02 1 51 6 6 GLN HE21 H 7.744 0.02 1 52 6 6 GLN HE22 H 6.95 0.02 1 53 6 6 GLN C C 176.05 0.4 1 54 6 6 GLN CA C 54.958 0.4 1 55 6 6 GLN CB C 30.169 0.4 1 56 6 6 GLN CG C 34.105 0.4 1 57 6 6 GLN N N 122.767 0.4 1 58 6 6 GLN NE2 N 113.592 0.4 1 59 7 7 TYR H H 8.765 0.02 1 60 7 7 TYR HA H 4.359 0.02 1 61 7 7 TYR HB2 H 3.223 0.02 2 62 7 7 TYR HB3 H 3.098 0.02 2 63 7 7 TYR HD1 H 7.205 0.02 1 64 7 7 TYR HD2 H 7.205 0.02 1 65 7 7 TYR HE1 H 6.736 0.02 1 66 7 7 TYR HE2 H 6.736 0.02 1 67 7 7 TYR C C 177.304 0.4 1 68 7 7 TYR CA C 60.288 0.4 1 69 7 7 TYR CB C 38.334 0.4 1 70 7 7 TYR CD1 C 133.217 0.4 1 71 7 7 TYR CE1 C 118.4 0.4 1 72 7 7 TYR N N 124.909 0.4 1 73 8 8 GLY H H 8.816 0.02 1 74 8 8 GLY HA2 H 2.94 0.02 1 75 8 8 GLY HA3 H 3.889 0.02 1 76 8 8 GLY C C 174.52 0.4 1 77 8 8 GLY CA C 45.919 0.4 1 78 8 8 GLY N N 116.4 0.4 1 79 9 9 ASP H H 7.934 0.02 1 80 9 9 ASP HA H 4.417 0.02 1 81 9 9 ASP HB2 H 2.821 0.02 2 82 9 9 ASP HB3 H 2.618 0.02 2 83 9 9 ASP C C 177.406 0.4 1 84 9 9 ASP CA C 56.399 0.4 1 85 9 9 ASP CB C 40.874 0.4 1 86 9 9 ASP N N 122.869 0.4 1 87 10 10 GLY H H 8.787 0.02 1 88 10 10 GLY HA2 H 3.466 0.02 1 89 10 10 GLY HA3 H 3.869 0.02 1 90 10 10 GLY C C 174.026 0.4 1 91 10 10 GLY CA C 45.003 0.4 1 92 10 10 GLY N N 111.074 0.4 1 93 11 11 TYR H H 7.821 0.02 1 94 11 11 TYR HA H 5.123 0.02 1 95 11 11 TYR HB2 H 2.572 0.02 2 96 11 11 TYR HB3 H 2.342 0.02 2 97 11 11 TYR HD1 H 5.934 0.02 1 98 11 11 TYR HD2 H 5.934 0.02 1 99 11 11 TYR HE1 H 6.23 0.02 1 100 11 11 TYR HE2 H 6.23 0.02 1 101 11 11 TYR C C 176.117 0.4 1 102 11 11 TYR CA C 57.591 0.4 1 103 11 11 TYR CB C 36.859 0.4 1 104 11 11 TYR CD1 C 132.245 0.4 1 105 11 11 TYR CE1 C 117.761 0.4 1 106 11 11 TYR N N 120.388 0.4 1 107 12 12 LEU H H 8.008 0.02 1 108 12 12 LEU HA H 5.227 0.02 1 109 12 12 LEU HB2 H 1.74 0.02 1 110 12 12 LEU HB3 H 1.589 0.02 1 111 12 12 LEU HG H 1.505 0.02 1 112 12 12 LEU HD1 H 0.917 0.02 1 113 12 12 LEU HD2 H 0.986 0.02 1 114 12 12 LEU C C 174.464 0.4 1 115 12 12 LEU CA C 54.197 0.4 1 116 12 12 LEU CB C 45.528 0.4 1 117 12 12 LEU CG C 27.521 0.4 1 118 12 12 LEU CD1 C 24.962 0.4 1 119 12 12 LEU CD2 C 24.04 0.4 1 120 12 12 LEU N N 127.721 0.4 1 121 13 13 LEU H H 8.342 0.02 1 122 13 13 LEU HA H 4.819 0.02 1 123 13 13 LEU HB2 H 1.256 0.02 1 124 13 13 LEU HB3 H 1.728 0.02 1 125 13 13 LEU HG H 1.422 0.02 1 126 13 13 LEU HD1 H 0.41 0.02 1 127 13 13 LEU HD2 H 0.889 0.02 1 128 13 13 LEU C C 175.196 0.4 1 129 13 13 LEU CA C 55.416 0.4 1 130 13 13 LEU CB C 45.751 0.4 1 131 13 13 LEU CG C 27.233 0.4 1 132 13 13 LEU CD1 C 27.288 0.4 1 133 13 13 LEU CD2 C 27.465 0.4 1 134 13 13 LEU N N 124.713 0.4 1 135 14 14 GLN H H 9.178 0.02 1 136 14 14 GLN HA H 4.718 0.02 1 137 14 14 GLN HB2 H 1.998 0.02 1 138 14 14 GLN HB3 H 1.998 0.02 1 139 14 14 GLN HG2 H 2.216 0.02 1 140 14 14 GLN HG3 H 2.286 0.02 1 141 14 14 GLN HE21 H 6.824 0.02 1 142 14 14 GLN HE22 H 7.47 0.02 1 143 14 14 GLN C C 172.543 0.4 1 144 14 14 GLN CA C 54.937 0.4 1 145 14 14 GLN CB C 29.573 0.4 1 146 14 14 GLN CG C 33.121 0.4 1 147 14 14 GLN N N 126.235 0.4 1 148 14 14 GLN NE2 N 111.614 0.4 1 149 15 15 VAL H H 7.145 0.02 1 150 15 15 VAL HA H 4.532 0.02 1 151 15 15 VAL HB H 2.209 0.02 1 152 15 15 VAL HG1 H 0.614 0.02 1 153 15 15 VAL HG2 H 1.214 0.02 1 154 15 15 VAL C C 172.433 0.4 1 155 15 15 VAL CA C 59.873 0.4 1 156 15 15 VAL CB C 34.879 0.4 1 157 15 15 VAL CG1 C 18.503 0.4 1 158 15 15 VAL CG2 C 21.826 0.4 1 159 15 15 VAL N N 123.043 0.4 1 160 16 16 GLN H H 8.16 0.02 1 161 16 16 GLN HA H 4.303 0.02 1 162 16 16 GLN HB2 H 1.938 0.02 1 163 16 16 GLN HB3 H 2.165 0.02 1 164 16 16 GLN HG2 H 2.247 0.02 1 165 16 16 GLN HG3 H 2.247 0.02 1 166 16 16 GLN HE21 H 7.898 0.02 1 167 16 16 GLN HE22 H 7.126 0.02 1 168 16 16 GLN C C 173.655 0.4 1 169 16 16 GLN CA C 56.133 0.4 1 170 16 16 GLN CB C 29.342 0.4 1 171 16 16 GLN CG C 33.832 0.4 1 172 16 16 GLN N N 127.141 0.4 1 173 16 16 GLN NE2 N 112.651 0.4 1 174 17 17 GLU H H 8.128 0.02 1 175 17 17 GLU HA H 4.735 0.02 1 176 17 17 GLU HB2 H 2.064 0.02 1 177 17 17 GLU HB3 H 2.315 0.02 1 178 17 17 GLU HG2 H 2.536 0.02 1 179 17 17 GLU HG3 H 2.536 0.02 1 180 17 17 GLU C C 176.974 0.4 1 181 17 17 GLU CA C 58.574 0.4 1 182 17 17 GLU CB C 31.48 0.4 1 183 17 17 GLU CG C 38.746 0.4 1 184 17 17 GLU N N 119.5 0.4 1 185 18 18 LEU H H 7.762 0.02 1 186 18 18 LEU HA H 5.36 0.02 1 187 18 18 LEU HB2 H 1.575 0.02 1 188 18 18 LEU HB3 H 1.649 0.02 1 189 18 18 LEU HG H 1.489 0.02 1 190 18 18 LEU HD1 H 0.837 0.02 1 191 18 18 LEU HD2 H 0.843 0.02 1 192 18 18 LEU C C 176 0.4 1 193 18 18 LEU CA C 54.236 0.4 1 194 18 18 LEU CB C 44.374 0.4 1 195 18 18 LEU CG C 27.605 0.4 1 196 18 18 LEU CD1 C 24.497 0.4 1 197 18 18 LEU CD2 C 25.098 0.4 1 198 18 18 LEU N N 119.664 0.4 1 199 19 19 VAL H H 9.075 0.02 1 200 19 19 VAL HA H 4.46 0.02 1 201 19 19 VAL HB H 1.853 0.02 1 202 19 19 VAL HG1 H 0.769 0.02 1 203 19 19 VAL HG2 H 0.841 0.02 1 204 19 19 VAL C C 172.885 0.4 1 205 19 19 VAL CA C 60.735 0.4 1 206 19 19 VAL CB C 35.284 0.4 1 207 19 19 VAL CG1 C 21.301 0.4 1 208 19 19 VAL CG2 C 22.177 0.4 1 209 19 19 VAL N N 126.968 0.4 1 210 20 20 THR H H 8.398 0.02 1 211 20 20 THR HA H 5.552 0.02 1 212 20 20 THR HB H 3.919 0.02 1 213 20 20 THR HG2 H 1.153 0.02 1 214 20 20 THR C C 172.972 0.4 1 215 20 20 THR CA C 60.672 0.4 1 216 20 20 THR CB C 70.28 0.4 1 217 20 20 THR CG2 C 21.751 0.4 1 218 20 20 THR N N 121.961 0.4 1 219 21 21 VAL H H 8.766 0.02 1 220 21 21 VAL HA H 4.502 0.02 1 221 21 21 VAL HB H 1.66 0.02 1 222 21 21 VAL HG1 H 0.562 0.02 1 223 21 21 VAL HG2 H 0.768 0.02 1 224 21 21 VAL C C 171.856 0.4 1 225 21 21 VAL CA C 58.739 0.4 1 226 21 21 VAL CB C 35.018 0.4 1 227 21 21 VAL CG1 C 18.78 0.4 1 228 21 21 VAL CG2 C 21.32 0.4 1 229 21 21 VAL N N 125.056 0.4 1 230 22 22 GLN H H 8.239 0.02 1 231 22 22 GLN HA H 4.575 0.02 1 232 22 22 GLN HB2 H 1.869 0.02 1 233 22 22 GLN HB3 H 1.869 0.02 1 234 22 22 GLN HG2 H 2.486 0.02 1 235 22 22 GLN HG3 H 2.232 0.02 1 236 22 22 GLN HE21 H 7.506 0.02 1 237 22 22 GLN HE22 H 6.903 0.02 1 238 22 22 GLN C C 175.388 0.4 1 239 22 22 GLN CA C 55.312 0.4 1 240 22 22 GLN CB C 30.095 0.4 1 241 22 22 GLN CG C 34.166 0.4 1 242 22 22 GLN N N 127.935 0.4 1 243 22 22 GLN NE2 N 112.453 0.4 1 244 23 23 GLU H H 8.436 0.02 1 245 23 23 GLU HA H 3.502 0.02 1 246 23 23 GLU HB2 H 1.958 0.02 1 247 23 23 GLU HB3 H 1.846 0.02 1 248 23 23 GLU HG2 H 2.207 0.02 1 249 23 23 GLU HG3 H 2.274 0.02 1 250 23 23 GLU C C 176.015 0.4 1 251 23 23 GLU CA C 58.203 0.4 1 252 23 23 GLU CB C 30.257 0.4 1 253 23 23 GLU CG C 36.144 0.4 1 254 23 23 GLU N N 124.409 0.4 1 255 24 24 GLY H H 9.756 0.02 1 256 24 24 GLY HA2 H 4.346 0.02 1 257 24 24 GLY HA3 H 3.855 0.02 1 258 24 24 GLY C C 174.928 0.4 1 259 24 24 GLY CA C 44.815 0.4 1 260 24 24 GLY N N 114.014 0.4 1 261 25 25 LEU H H 8.387 0.02 1 262 25 25 LEU HA H 4.766 0.02 1 263 25 25 LEU HB2 H 2.01 0.02 1 264 25 25 LEU HB3 H 1.779 0.02 1 265 25 25 LEU HG H 1.547 0.02 1 266 25 25 LEU HD1 H 0.941 0.02 1 267 25 25 LEU HD2 H 0.866 0.02 1 268 25 25 LEU C C 174.536 0.4 1 269 25 25 LEU CA C 54.039 0.4 1 270 25 25 LEU CB C 40.962 0.4 1 271 25 25 LEU CG C 27.38 0.4 1 272 25 25 LEU CD1 C 25.776 0.4 1 273 25 25 LEU CD2 C 22.523 0.4 1 274 25 25 LEU N N 123.1 0.4 1 275 26 26 SER H H 7.61 0.02 1 276 26 26 SER HA H 5.581 0.02 1 277 26 26 SER HB2 H 3.77 0.02 1 278 26 26 SER HB3 H 3.851 0.02 1 279 26 26 SER C C 173.656 0.4 1 280 26 26 SER CA C 56.337 0.4 1 281 26 26 SER CB C 66.522 0.4 1 282 26 26 SER N N 110.048 0.4 1 283 27 27 VAL H H 9.036 0.02 1 284 27 27 VAL HA H 4.532 0.02 1 285 27 27 VAL HB H 1.887 0.02 1 286 27 27 VAL HG1 H 0.58 0.02 1 287 27 27 VAL HG2 H 0.868 0.02 1 288 27 27 VAL C C 171.078 0.4 1 289 27 27 VAL CA C 60.473 0.4 1 290 27 27 VAL CB C 35.329 0.4 1 291 27 27 VAL CG1 C 19.215 0.4 1 292 27 27 VAL CG2 C 21.521 0.4 1 293 27 27 VAL N N 119.881 0.4 1 294 28 28 HIS H H 8.35 0.02 1 295 28 28 HIS HA H 4.909 0.02 1 296 28 28 HIS HB2 H 2.909 0.02 1 297 28 28 HIS HB3 H 2.909 0.02 1 298 28 28 HIS HD2 H 6.733 0.02 1 299 28 28 HIS HE1 H 7.577 0.02 1 300 28 28 HIS C C 174.092 0.4 1 301 28 28 HIS CA C 55.258 0.4 1 302 28 28 HIS CB C 32.763 0.4 1 303 28 28 HIS CD2 C 118.65 0.4 1 304 28 28 HIS CE1 C 138.184 0.4 1 305 28 28 HIS N N 127.007 0.4 1 306 29 29 VAL H H 8.857 0.02 1 307 29 29 VAL HA H 4.22 0.02 1 308 29 29 VAL HB H 2.001 0.02 1 309 29 29 VAL HG1 H 0.723 0.02 1 310 29 29 VAL HG2 H 0.574 0.02 1 311 29 29 VAL C C 172.621 0.4 1 312 29 29 VAL CA C 59.261 0.4 1 313 29 29 VAL CB C 32.961 0.4 1 314 29 29 VAL CG1 C 21.811 0.4 1 315 29 29 VAL CG2 C 20.246 0.4 1 316 29 29 VAL N N 127.867 0.4 1 317 30 30 PRO HA H 4.468 0.02 1 318 30 30 PRO HB2 H 1.88 0.02 1 319 30 30 PRO HB3 H 2.321 0.02 1 320 30 30 PRO HG2 H 2.155 0.02 1 321 30 30 PRO HG3 H 1.956 0.02 1 322 30 30 PRO HD2 H 3.831 0.02 1 323 30 30 PRO HD3 H 3.716 0.02 1 324 30 30 PRO C C 176.916 0.4 1 325 30 30 PRO CA C 62.259 0.4 1 326 30 30 PRO CB C 32.246 0.4 1 327 30 30 PRO CG C 27.646 0.4 1 328 30 30 PRO CD C 51.136 0.4 1 329 31 31 CYS H H 8.317 0.02 1 330 31 31 CYS HA H 5.455 0.02 1 331 31 31 CYS HB2 H 2.912 0.02 1 332 31 31 CYS HB3 H 2.421 0.02 1 333 31 31 CYS C C 174.135 0.4 1 334 31 31 CYS CA C 55.604 0.4 1 335 31 31 CYS CB C 40.448 0.4 1 336 31 31 CYS N N 124.785 0.4 1 337 32 32 SER H H 9.255 0.02 1 338 32 32 SER HA H 5.424 0.02 1 339 32 32 SER HB2 H 3.955 0.02 2 340 32 32 SER HB3 H 3.895 0.02 2 341 32 32 SER C C 171.626 0.4 1 342 32 32 SER CA C 58.192 0.4 1 343 32 32 SER CB C 66.318 0.4 1 344 32 32 SER N N 126.193 0.4 1 345 33 33 PHE H H 7.722 0.02 1 346 33 33 PHE HA H 5.632 0.02 1 347 33 33 PHE HB2 H 3.163 0.02 1 348 33 33 PHE HB3 H 2.87 0.02 1 349 33 33 PHE HD1 H 6.989 0.02 1 350 33 33 PHE HD2 H 6.989 0.02 1 351 33 33 PHE HE1 H 7.049 0.02 1 352 33 33 PHE HE2 H 7.049 0.02 1 353 33 33 PHE HZ H 7.39 0.02 1 354 33 33 PHE C C 173.542 0.4 1 355 33 33 PHE CA C 55.736 0.4 1 356 33 33 PHE CB C 41.002 0.4 1 357 33 33 PHE CD2 C 132.682 0.4 1 358 33 33 PHE CE2 C 131.457 0.4 1 359 33 33 PHE CZ C 129.382 0.4 1 360 33 33 PHE N N 116.974 0.4 1 361 34 34 SER H H 9.562 0.02 1 362 34 34 SER HA H 4.764 0.02 1 363 34 34 SER HB2 H 3.777 0.02 1 364 34 34 SER HB3 H 3.777 0.02 1 365 34 34 SER C C 173.338 0.4 1 366 34 34 SER CA C 57.673 0.4 1 367 34 34 SER CB C 66.163 0.4 1 368 34 34 SER N N 113.682 0.4 1 369 35 35 TYR H H 8.023 0.02 1 370 35 35 TYR HA H 4.807 0.02 1 371 35 35 TYR HB2 H 2.786 0.02 1 372 35 35 TYR HB3 H 3.239 0.02 1 373 35 35 TYR HD1 H 7.115 0.02 1 374 35 35 TYR HD2 H 7.115 0.02 1 375 35 35 TYR HE1 H 6.077 0.02 1 376 35 35 TYR HE2 H 6.077 0.02 1 377 35 35 TYR C C 171.823 0.4 1 378 35 35 TYR CA C 54.699 0.4 1 379 35 35 TYR CB C 37.031 0.4 1 380 35 35 TYR CD1 C 135.072 0.4 1 381 35 35 TYR CE1 C 116.883 0.4 1 382 35 35 TYR N N 121.451 0.4 1 383 36 36 PRO HA H 4.53 0.02 1 384 36 36 PRO HB2 H 2.115 0.02 1 385 36 36 PRO HB3 H 1.877 0.02 1 386 36 36 PRO HG2 H 1.575 0.02 1 387 36 36 PRO HG3 H 1.484 0.02 1 388 36 36 PRO HD2 H 1.916 0.02 1 389 36 36 PRO HD3 H 2.49 0.02 1 390 36 36 PRO C C 176.057 0.4 1 391 36 36 PRO CA C 61.912 0.4 1 392 36 36 PRO CB C 32.733 0.4 1 393 36 36 PRO CG C 27.606 0.4 1 394 36 36 PRO CD C 48.9 0.4 1 395 37 37 GLN H H 8.448 0.02 1 396 37 37 GLN HA H 4.162 0.02 1 397 37 37 GLN HB2 H 1.894 0.02 1 398 37 37 GLN HB3 H 1.682 0.02 1 399 37 37 GLN HG2 H 1.6 0.02 1 400 37 37 GLN HG3 H 2.006 0.02 1 401 37 37 GLN HE21 H 7.005 0.02 1 402 37 37 GLN HE22 H 6.382 0.02 1 403 37 37 GLN C C 174.487 0.4 1 404 37 37 GLN CA C 55.688 0.4 1 405 37 37 GLN CB C 28.149 0.4 1 406 37 37 GLN CG C 33.611 0.4 1 407 37 37 GLN N N 118.377 0.4 1 408 37 37 GLN NE2 N 112.061 0.4 1 409 38 38 ASP H H 7.043 0.02 1 410 38 38 ASP HA H 4.507 0.02 1 411 38 38 ASP HB2 H 2.616 0.02 2 412 38 38 ASP HB3 H 2.478 0.02 2 413 38 38 ASP C C 175.926 0.4 1 414 38 38 ASP CA C 54.261 0.4 1 415 38 38 ASP CB C 41.901 0.4 1 416 38 38 ASP N N 120.463 0.4 1 417 39 39 GLY H H 8.564 0.02 1 418 39 39 GLY HA2 H 3.723 0.02 1 419 39 39 GLY HA3 H 4.295 0.02 1 420 39 39 GLY C C 172.727 0.4 1 421 39 39 GLY CA C 45.893 0.4 1 422 39 39 GLY N N 109.454 0.4 1 423 40 40 TRP H H 7.138 0.02 1 424 40 40 TRP HA H 5.289 0.02 1 425 40 40 TRP HB2 H 3.487 0.02 1 426 40 40 TRP HB3 H 3.487 0.02 1 427 40 40 TRP HD1 H 7.283 0.02 1 428 40 40 TRP HE1 H 10.485 0.02 1 429 40 40 TRP HE3 H 7.412 0.02 1 430 40 40 TRP HZ2 H 7.216 0.02 1 431 40 40 TRP HZ3 H 7.086 0.02 1 432 40 40 TRP HH2 H 7.136 0.02 1 433 40 40 TRP C C 174.896 0.4 1 434 40 40 TRP CA C 54.11 0.4 1 435 40 40 TRP CB C 32.037 0.4 1 436 40 40 TRP CD1 C 128.844 0.4 1 437 40 40 TRP CE3 C 120.623 0.4 1 438 40 40 TRP CZ2 C 114.896 0.4 1 439 40 40 TRP CZ3 C 122.371 0.4 1 440 40 40 TRP CH2 C 124.64 0.4 1 441 40 40 TRP N N 115.088 0.4 1 442 40 40 TRP NE1 N 129.448 0.4 1 443 41 41 THR H H 9.755 0.02 1 444 41 41 THR HA H 4.813 0.02 1 445 41 41 THR HB H 4.443 0.02 1 446 41 41 THR HG2 H 1.234 0.02 1 447 41 41 THR C C 176.219 0.4 1 448 41 41 THR CA C 60.176 0.4 1 449 41 41 THR CB C 72.105 0.4 1 450 41 41 THR CG2 C 20.976 0.4 1 451 41 41 THR N N 113.116 0.4 1 452 42 42 ASP H H 8.807 0.02 1 453 42 42 ASP HA H 4.697 0.02 1 454 42 42 ASP HB2 H 2.762 0.02 1 455 42 42 ASP HB3 H 2.825 0.02 1 456 42 42 ASP C C 176.806 0.4 1 457 42 42 ASP CA C 57.687 0.4 1 458 42 42 ASP CB C 40.912 0.4 1 459 42 42 ASP N N 121.351 0.4 1 460 43 43 SER H H 7.892 0.02 1 461 43 43 SER HA H 4.433 0.02 1 462 43 43 SER HB2 H 4.035 0.02 2 463 43 43 SER HB3 H 3.898 0.02 2 464 43 43 SER C C 175.031 0.4 1 465 43 43 SER CA C 59.111 0.4 1 466 43 43 SER CB C 63.462 0.4 1 467 43 43 SER N N 110.381 0.4 1 468 44 44 ASP H H 8.323 0.02 1 469 44 44 ASP HA H 5.124 0.02 1 470 44 44 ASP HB2 H 3.215 0.02 1 471 44 44 ASP HB3 H 2.695 0.02 1 472 44 44 ASP CA C 53.181 0.4 1 473 44 44 ASP CB C 42.233 0.4 1 474 44 44 ASP N N 125.06 0.4 1 475 45 45 PRO HA H 4.106 0.02 1 476 45 45 PRO HB2 H 1.231 0.02 1 477 45 45 PRO HB3 H 1.231 0.02 1 478 45 45 PRO HG2 H 1.87 0.02 1 479 45 45 PRO HG3 H 1.87 0.02 1 480 45 45 PRO HD2 H 4.225 0.02 2 481 45 45 PRO HD3 H 3.997 0.02 2 482 45 45 PRO CA C 62.299 0.4 1 483 45 45 PRO CB C 32.484 0.4 1 484 45 45 PRO CG C 27.273 0.4 1 485 45 45 PRO CD C 51.173 0.4 1 486 46 46 VAL HA H 3.762 0.02 1 487 46 46 VAL HB H 1.467 0.02 1 488 46 46 VAL HG1 H 0.516 0.02 1 489 46 46 VAL HG2 H 0.457 0.02 1 490 46 46 VAL C C 174.159 0.4 1 491 46 46 VAL CA C 60.748 0.4 1 492 46 46 VAL CB C 31.827 0.4 1 493 46 46 VAL CG1 C 21.052 0.4 1 494 46 46 VAL CG2 C 20.204 0.4 1 495 47 47 HIS H H 8.432 0.02 1 496 47 47 HIS HA H 5.281 0.02 1 497 47 47 HIS HB2 H 3.305 0.02 2 498 47 47 HIS HB3 H 2.615 0.02 2 499 47 47 HIS HD2 H 6.679 0.02 1 500 47 47 HIS HE1 H 7.674 0.02 1 501 47 47 HIS C C 173.289 0.4 1 502 47 47 HIS CA C 54.36 0.4 1 503 47 47 HIS CB C 33.222 0.4 1 504 47 47 HIS CD2 C 118.499 0.4 1 505 47 47 HIS CE1 C 137.847 0.4 1 506 47 47 HIS N N 126.108 0.4 1 507 48 48 GLY H H 9.032 0.02 1 508 48 48 GLY HA2 H 4.813 0.02 1 509 48 48 GLY HA3 H 3.271 0.02 1 510 48 48 GLY C C 172.567 0.4 1 511 48 48 GLY CA C 43.389 0.4 1 512 48 48 GLY N N 109.4 0.4 1 513 49 49 TYR H H 8.094 0.02 1 514 49 49 TYR HA H 4.964 0.02 1 515 49 49 TYR HB2 H 2.62 0.02 1 516 49 49 TYR HB3 H 2.335 0.02 1 517 49 49 TYR HD1 H 6.761 0.02 1 518 49 49 TYR HD2 H 6.761 0.02 1 519 49 49 TYR HE1 H 6.481 0.02 1 520 49 49 TYR HE2 H 6.481 0.02 1 521 49 49 TYR C C 173.611 0.4 1 522 49 49 TYR CA C 56.153 0.4 1 523 49 49 TYR CB C 44.595 0.4 1 524 49 49 TYR CD2 C 132.723 0.4 1 525 49 49 TYR CE2 C 119.31 0.4 1 526 49 49 TYR N N 119.604 0.4 1 527 50 50 TRP H H 8.553 0.02 1 528 50 50 TRP HA H 5.428 0.02 1 529 50 50 TRP HB2 H 2.694 0.02 1 530 50 50 TRP HB3 H 2.961 0.02 1 531 50 50 TRP HD1 H 6.77 0.02 1 532 50 50 TRP HE1 H 9.667 0.02 1 533 50 50 TRP HE3 H 7.495 0.02 1 534 50 50 TRP HZ2 H 7.779 0.02 1 535 50 50 TRP HZ3 H 7.076 0.02 1 536 50 50 TRP HH2 H 6.939 0.02 1 537 50 50 TRP C C 175.164 0.4 1 538 50 50 TRP CA C 56.766 0.4 1 539 50 50 TRP CB C 32.382 0.4 1 540 50 50 TRP CD1 C 123.692 0.4 1 541 50 50 TRP CE3 C 120.101 0.4 1 542 50 50 TRP CZ2 C 115.642 0.4 1 543 50 50 TRP CZ3 C 122.361 0.4 1 544 50 50 TRP CH2 C 124.021 0.4 1 545 50 50 TRP N N 119.611 0.4 1 546 50 50 TRP NE1 N 126.415 0.4 1 547 51 51 PHE H H 9.453 0.02 1 548 51 51 PHE HA H 4.797 0.02 1 549 51 51 PHE HB2 H 2.809 0.02 1 550 51 51 PHE HB3 H 1.116 0.02 1 551 51 51 PHE HD1 H 6.944 0.02 1 552 51 51 PHE HD2 H 6.944 0.02 1 553 51 51 PHE HE1 H 6.852 0.02 1 554 51 51 PHE HE2 H 6.852 0.02 1 555 51 51 PHE HZ H 6.878 0.02 1 556 51 51 PHE C C 175.789 0.4 1 557 51 51 PHE CA C 56.872 0.4 1 558 51 51 PHE CB C 43.935 0.4 1 559 51 51 PHE CD2 C 131.639 0.4 1 560 51 51 PHE CE2 C 131.674 0.4 1 561 51 51 PHE CZ C 128.615 0.4 1 562 51 51 PHE N N 122.077 0.4 1 563 52 52 ARG H H 9.017 0.02 1 564 52 52 ARG HA H 4.202 0.02 1 565 52 52 ARG HB2 H 1.692 0.02 1 566 52 52 ARG HB3 H 1.799 0.02 1 567 52 52 ARG HG2 H 1.708 0.02 1 568 52 52 ARG HG3 H 1.556 0.02 1 569 52 52 ARG HD2 H 3.13 0.02 1 570 52 52 ARG HD3 H 3.13 0.02 1 571 52 52 ARG HE H 7.473 0.02 1 572 52 52 ARG C C 177.056 0.4 1 573 52 52 ARG CA C 56.998 0.4 1 574 52 52 ARG CB C 30.364 0.4 1 575 52 52 ARG CG C 28.107 0.4 1 576 52 52 ARG CD C 43.476 0.4 1 577 52 52 ARG N N 120.042 0.4 1 578 52 52 ARG NE N 84.666 0.4 1 579 53 53 ALA H H 8.635 0.02 1 580 53 53 ALA HA H 4.344 0.02 1 581 53 53 ALA HB H 1.332 0.02 1 582 53 53 ALA C C 178.394 0.4 1 583 53 53 ALA CA C 54.588 0.4 1 584 53 53 ALA CB C 18.451 0.4 1 585 53 53 ALA N N 124.303 0.4 1 586 54 54 GLY HA2 H 4.134 0.02 2 587 54 54 GLY HA3 H 3.786 0.02 2 588 54 54 GLY C C 174.322 0.4 1 589 54 54 GLY CA C 45.077 0.4 1 590 55 55 ASP H H 8.212 0.02 1 591 55 55 ASP HA H 4.855 0.02 1 592 55 55 ASP HB2 H 3.248 0.02 2 593 55 55 ASP HB3 H 2.508 0.02 2 594 55 55 ASP C C 175.959 0.4 1 595 55 55 ASP CA C 54.148 0.4 1 596 55 55 ASP CB C 41.189 0.4 1 597 55 55 ASP N N 122.802 0.4 1 598 56 56 ARG H H 9.982 0.02 1 599 56 56 ARG HA H 4.562 0.02 1 600 56 56 ARG HB2 H 1.971 0.02 2 601 56 56 ARG HB3 H 1.931 0.02 2 602 56 56 ARG HG2 H 1.586 0.02 1 603 56 56 ARG HG3 H 1.586 0.02 1 604 56 56 ARG HD2 H 3.182 0.02 2 605 56 56 ARG HD3 H 3.037 0.02 2 606 56 56 ARG C C 174.844 0.4 1 607 56 56 ARG CA C 52.526 0.4 1 608 56 56 ARG CB C 30.598 0.4 1 609 56 56 ARG CG C 25.956 0.4 1 610 56 56 ARG CD C 43.215 0.4 1 611 56 56 ARG N N 121.121 0.4 1 612 57 57 PRO HA H 3.573 0.02 1 613 57 57 PRO HB2 H 1.168 0.02 1 614 57 57 PRO HB3 H 1.35 0.02 1 615 57 57 PRO HG2 H 1.513 0.02 1 616 57 57 PRO HG3 H 0.641 0.02 1 617 57 57 PRO HD2 H 3.604 0.02 1 618 57 57 PRO HD3 H 3.471 0.02 1 619 57 57 PRO C C 175.921 0.4 1 620 57 57 PRO CA C 64.11 0.4 1 621 57 57 PRO CB C 31.205 0.4 1 622 57 57 PRO CG C 26.929 0.4 1 623 57 57 PRO CD C 50.815 0.4 1 624 58 58 TYR H H 7.857 0.02 1 625 58 58 TYR HA H 4.336 0.02 1 626 58 58 TYR HB2 H 3.107 0.02 1 627 58 58 TYR HB3 H 3.032 0.02 1 628 58 58 TYR HD1 H 7.019 0.02 1 629 58 58 TYR HD2 H 7.019 0.02 1 630 58 58 TYR HE1 H 6.76 0.02 1 631 58 58 TYR HE2 H 6.76 0.02 1 632 58 58 TYR C C 175.46 0.4 1 633 58 58 TYR CA C 58.62 0.4 1 634 58 58 TYR CB C 36.825 0.4 1 635 58 58 TYR CD2 C 132.949 0.4 1 636 58 58 TYR CE2 C 118.388 0.4 1 637 58 58 TYR N N 113.956 0.4 1 638 59 59 GLN H H 7.656 0.02 1 639 59 59 GLN HA H 4.438 0.02 1 640 59 59 GLN HB2 H 1.876 0.02 1 641 59 59 GLN HB3 H 1.832 0.02 1 642 59 59 GLN HG2 H 2.166 0.02 1 643 59 59 GLN HG3 H 2.166 0.02 1 644 59 59 GLN HE21 H 7.662 0.02 1 645 59 59 GLN HE22 H 6.809 0.02 1 646 59 59 GLN C C 174.5 0.4 1 647 59 59 GLN CA C 57.117 0.4 1 648 59 59 GLN CB C 32.103 0.4 1 649 59 59 GLN CG C 33.977 0.4 1 650 59 59 GLN N N 117.781 0.4 1 651 59 59 GLN NE2 N 112.19 0.4 1 652 60 60 ASP H H 8.364 0.02 1 653 60 60 ASP HA H 4.891 0.02 1 654 60 60 ASP HB2 H 2.463 0.02 1 655 60 60 ASP HB3 H 2.685 0.02 1 656 60 60 ASP C C 174.391 0.4 1 657 60 60 ASP CA C 53.715 0.4 1 658 60 60 ASP CB C 43.506 0.4 1 659 60 60 ASP N N 119.828 0.4 1 660 61 61 ALA H H 8.603 0.02 1 661 61 61 ALA HA H 4.729 0.02 1 662 61 61 ALA HB H 1.321 0.02 1 663 61 61 ALA C C 175.899 0.4 1 664 61 61 ALA CA C 50.234 0.4 1 665 61 61 ALA CB C 17.598 0.4 1 666 61 61 ALA N N 123.612 0.4 1 667 62 62 PRO HA H 3.957 0.02 1 668 62 62 PRO HB2 H 0.896 0.02 1 669 62 62 PRO HB3 H 0.841 0.02 1 670 62 62 PRO HG2 H 1.727 0.02 1 671 62 62 PRO HG3 H 1.727 0.02 1 672 62 62 PRO HD2 H 4.35 0.02 1 673 62 62 PRO HD3 H 3.557 0.02 1 674 62 62 PRO C C 176.015 0.4 1 675 62 62 PRO CA C 62.303 0.4 1 676 62 62 PRO CB C 31.524 0.4 1 677 62 62 PRO CG C 26.883 0.4 1 678 62 62 PRO CD C 49.318 0.4 1 679 63 63 VAL H H 8.746 0.02 1 680 63 63 VAL HA H 4.181 0.02 1 681 63 63 VAL HB H 1.679 0.02 1 682 63 63 VAL HG1 H 0.891 0.02 1 683 63 63 VAL HG2 H 0.81 0.02 1 684 63 63 VAL C C 176.943 0.4 1 685 63 63 VAL CA C 62.183 0.4 1 686 63 63 VAL CB C 31.602 0.4 1 687 63 63 VAL CG1 C 22.971 0.4 1 688 63 63 VAL CG2 C 19.642 0.4 1 689 63 63 VAL N N 111.02 0.4 1 690 64 64 ALA H H 7.411 0.02 1 691 64 64 ALA HA H 4.742 0.02 1 692 64 64 ALA HB H 1.312 0.02 1 693 64 64 ALA C C 174.981 0.4 1 694 64 64 ALA CA C 51.69 0.4 1 695 64 64 ALA CB C 22.79 0.4 1 696 64 64 ALA N N 118.529 0.4 1 697 65 65 THR H H 9.201 0.02 1 698 65 65 THR HA H 4.926 0.02 1 699 65 65 THR HB H 4.219 0.02 1 700 65 65 THR HG2 H 1.017 0.02 1 701 65 65 THR C C 170.548 0.4 1 702 65 65 THR CA C 60.324 0.4 1 703 65 65 THR CB C 68.424 0.4 1 704 65 65 THR CG2 C 18.255 0.4 1 705 65 65 THR N N 115.877 0.4 1 706 66 66 ASN H H 7.766 0.02 1 707 66 66 ASN HA H 5.024 0.02 1 708 66 66 ASN HB2 H 3.371 0.02 2 709 66 66 ASN HB3 H 2.742 0.02 2 710 66 66 ASN HD21 H 7.163 0.02 1 711 66 66 ASN C C 174.87 0.4 1 712 66 66 ASN CA C 52.584 0.4 1 713 66 66 ASN CB C 38.231 0.4 1 714 66 66 ASN N N 123.021 0.4 1 715 66 66 ASN ND2 N 111.169 0.4 1 716 67 67 ASN H H 8.623 0.02 1 717 67 67 ASN HA H 4.58 0.02 1 718 67 67 ASN HB2 H 2.884 0.02 2 719 67 67 ASN HB3 H 1.816 0.02 2 720 67 67 ASN HD21 H 6.922 0.02 1 721 67 67 ASN HD22 H 7.193 0.02 1 722 67 67 ASN C C 174.576 0.4 1 723 67 67 ASN CA C 49.894 0.4 1 724 67 67 ASN CB C 38.295 0.4 1 725 67 67 ASN N N 122.04 0.4 1 726 67 67 ASN ND2 N 110.526 0.4 1 727 68 68 PRO HA H 4.374 0.02 1 728 68 68 PRO HB2 H 2.022 0.02 1 729 68 68 PRO HB3 H 2.311 0.02 1 730 68 68 PRO HG2 H 1.98 0.02 1 731 68 68 PRO HG3 H 2.078 0.02 1 732 68 68 PRO HD2 H 3.921 0.02 1 733 68 68 PRO HD3 H 4.24 0.02 1 734 68 68 PRO C C 176.767 0.4 1 735 68 68 PRO CA C 63.951 0.4 1 736 68 68 PRO CB C 32.123 0.4 1 737 68 68 PRO CG C 26.837 0.4 1 738 68 68 PRO CD C 51.144 0.4 1 739 69 69 ASP H H 7.56 0.02 1 740 69 69 ASP HA H 4.682 0.02 1 741 69 69 ASP HB2 H 2.415 0.02 1 742 69 69 ASP HB3 H 2.818 0.02 1 743 69 69 ASP C C 175.181 0.4 1 744 69 69 ASP CA C 54.364 0.4 1 745 69 69 ASP CB C 41.557 0.4 1 746 69 69 ASP N N 116.113 0.4 1 747 70 70 ARG H H 7.126 0.02 1 748 70 70 ARG HA H 4.573 0.02 1 749 70 70 ARG HB2 H 1.985 0.02 2 750 70 70 ARG HB3 H 1.584 0.02 2 751 70 70 ARG HG2 H 1.686 0.02 2 752 70 70 ARG HG3 H 1.537 0.02 2 753 70 70 ARG HD2 H 3.358 0.02 2 754 70 70 ARG HD3 H 3.321 0.02 2 755 70 70 ARG HE H 7.763 0.02 1 756 70 70 ARG C C 173.72 0.4 1 757 70 70 ARG CA C 52.754 0.4 1 758 70 70 ARG CB C 31.07 0.4 1 759 70 70 ARG CG C 26.792 0.4 1 760 70 70 ARG CD C 41.636 0.4 1 761 70 70 ARG N N 120.917 0.4 1 762 70 70 ARG NE N 83.731 0.4 1 763 71 71 GLU H H 8.549 0.02 1 764 71 71 GLU HA H 4.212 0.02 1 765 71 71 GLU HB2 H 1.956 0.02 1 766 71 71 GLU HB3 H 1.956 0.02 1 767 71 71 GLU HG2 H 2.345 0.02 1 768 71 71 GLU HG3 H 2.289 0.02 1 769 71 71 GLU C C 176.262 0.4 1 770 71 71 GLU CA C 56.692 0.4 1 771 71 71 GLU CB C 30.369 0.4 1 772 71 71 GLU CG C 36.356 0.4 1 773 71 71 GLU N N 126.432 0.4 1 774 72 72 VAL H H 8.021 0.02 1 775 72 72 VAL HA H 4.585 0.02 1 776 72 72 VAL HB H 1.952 0.02 1 777 72 72 VAL HG1 H 0.84 0.02 1 778 72 72 VAL HG2 H 0.866 0.02 1 779 72 72 VAL C C 176.773 0.4 1 780 72 72 VAL CA C 59.452 0.4 1 781 72 72 VAL CB C 34.454 0.4 1 782 72 72 VAL CG1 C 22.032 0.4 1 783 72 72 VAL CG2 C 19.047 0.4 1 784 72 72 VAL N N 115.754 0.4 1 785 73 73 GLN H H 7.829 0.02 1 786 73 73 GLN HA H 3.841 0.02 1 787 73 73 GLN HB2 H 2.207 0.02 2 788 73 73 GLN HB3 H 2.055 0.02 2 789 73 73 GLN HG2 H 2.219 0.02 1 790 73 73 GLN HG3 H 2.281 0.02 1 791 73 73 GLN HE21 H 7.951 0.02 1 792 73 73 GLN HE22 H 6.919 0.02 1 793 73 73 GLN C C 176.889 0.4 1 794 73 73 GLN CA C 56.589 0.4 1 795 73 73 GLN CB C 27.567 0.4 1 796 73 73 GLN CG C 33.09 0.4 1 797 73 73 GLN N N 121.383 0.4 1 798 73 73 GLN NE2 N 112.879 0.4 1 799 74 74 ALA H H 8.894 0.02 1 800 74 74 ALA HA H 4.05 0.02 1 801 74 74 ALA HB H 1.474 0.02 1 802 74 74 ALA C C 181.066 0.4 1 803 74 74 ALA CA C 55.44 0.4 1 804 74 74 ALA CB C 18.205 0.4 1 805 74 74 ALA N N 128.525 0.4 1 806 75 75 GLU H H 8.93 0.02 1 807 75 75 GLU HA H 4.171 0.02 1 808 75 75 GLU HB2 H 2.016 0.02 1 809 75 75 GLU HB3 H 2.016 0.02 1 810 75 75 GLU HG2 H 2.327 0.02 1 811 75 75 GLU HG3 H 2.327 0.02 1 812 75 75 GLU C C 177.282 0.4 1 813 75 75 GLU CA C 58.616 0.4 1 814 75 75 GLU CB C 30.049 0.4 1 815 75 75 GLU CG C 37.194 0.4 1 816 75 75 GLU N N 112.732 0.4 1 817 76 76 THR H H 7.416 0.02 1 818 76 76 THR HA H 4.262 0.02 1 819 76 76 THR HB H 3.873 0.02 1 820 76 76 THR HG2 H 0.349 0.02 1 821 76 76 THR C C 175.002 0.4 1 822 76 76 THR CA C 62.346 0.4 1 823 76 76 THR CB C 68.805 0.4 1 824 76 76 THR CG2 C 21.683 0.4 1 825 76 76 THR N N 106.408 0.4 1 826 77 77 GLN H H 7.513 0.02 1 827 77 77 GLN HA H 4.168 0.02 1 828 77 77 GLN HB2 H 2.083 0.02 1 829 77 77 GLN HB3 H 2.083 0.02 1 830 77 77 GLN HG2 H 2.396 0.02 1 831 77 77 GLN HG3 H 2.396 0.02 1 832 77 77 GLN HE21 H 7.449 0.02 2 833 77 77 GLN HE22 H 6.894 0.02 2 834 77 77 GLN C C 177.398 0.4 1 835 77 77 GLN CA C 57.809 0.4 1 836 77 77 GLN CB C 28.32 0.4 1 837 77 77 GLN CG C 33.317 0.4 1 838 77 77 GLN N N 125.479 0.4 1 839 77 77 GLN NE2 N 111.369 0.4 1 840 78 78 GLY H H 9.342 0.02 1 841 78 78 GLY HA2 H 4.267 0.02 2 842 78 78 GLY HA3 H 3.729 0.02 2 843 78 78 GLY C C 174.258 0.4 1 844 78 78 GLY CA C 46.053 0.4 1 845 78 78 GLY N N 116.036 0.4 1 846 79 79 ARG H H 7.975 0.02 1 847 79 79 ARG HA H 4.477 0.02 1 848 79 79 ARG HB2 H 2.497 0.02 1 849 79 79 ARG HB3 H 1.736 0.02 1 850 79 79 ARG HG2 H 1.401 0.02 1 851 79 79 ARG HG3 H 1.401 0.02 1 852 79 79 ARG HD2 H 3.633 0.02 1 853 79 79 ARG HD3 H 3.371 0.02 1 854 79 79 ARG HE H 6.67 0.02 1 855 79 79 ARG HH11 H 6.163 0.02 2 856 79 79 ARG HH12 H 10.273 0.02 2 857 79 79 ARG HH21 H 6.54 0.02 2 858 79 79 ARG HH22 H 9.601 0.02 2 859 79 79 ARG C C 176.257 0.4 1 860 79 79 ARG CA C 57.89 0.4 1 861 79 79 ARG CB C 31.087 0.4 1 862 79 79 ARG CG C 29.757 0.4 1 863 79 79 ARG CD C 42.309 0.4 1 864 79 79 ARG N N 118.159 0.4 1 865 79 79 ARG NE N 81.454 0.4 1 866 80 80 PHE H H 8.105 0.02 1 867 80 80 PHE HA H 5.397 0.02 1 868 80 80 PHE HB2 H 3.281 0.02 1 869 80 80 PHE HB3 H 2.318 0.02 1 870 80 80 PHE HD1 H 6.789 0.02 1 871 80 80 PHE HD2 H 6.789 0.02 1 872 80 80 PHE HE1 H 6.808 0.02 1 873 80 80 PHE HE2 H 6.808 0.02 1 874 80 80 PHE HZ H 6.982 0.02 1 875 80 80 PHE C C 175.677 0.4 1 876 80 80 PHE CA C 55.855 0.4 1 877 80 80 PHE CB C 39.652 0.4 1 878 80 80 PHE CD1 C 129.508 0.4 1 879 80 80 PHE CE1 C 131.822 0.4 1 880 80 80 PHE CZ C 130.142 0.4 1 881 80 80 PHE N N 121.429 0.4 1 882 81 81 GLN H H 9.195 0.02 1 883 81 81 GLN HA H 4.783 0.02 1 884 81 81 GLN HB2 H 1.9 0.02 1 885 81 81 GLN HB3 H 1.809 0.02 1 886 81 81 GLN HG2 H 2.104 0.02 1 887 81 81 GLN HG3 H 2.072 0.02 1 888 81 81 GLN HE21 H 7.469 0.02 1 889 81 81 GLN HE22 H 6.822 0.02 1 890 81 81 GLN C C 174.111 0.4 1 891 81 81 GLN CA C 54.317 0.4 1 892 81 81 GLN CB C 33.135 0.4 1 893 81 81 GLN CG C 33.87 0.4 1 894 81 81 GLN N N 121.696 0.4 1 895 81 81 GLN NE2 N 111.356 0.4 1 896 82 82 LEU H H 9.2 0.02 1 897 82 82 LEU HA H 4.83 0.02 1 898 82 82 LEU HB2 H 1.887 0.02 1 899 82 82 LEU HB3 H 1.276 0.02 1 900 82 82 LEU HG H 1.684 0.02 1 901 82 82 LEU HD1 H 1.008 0.02 1 902 82 82 LEU HD2 H 1.011 0.02 1 903 82 82 LEU C C 176.03 0.4 1 904 82 82 LEU CA C 54.376 0.4 1 905 82 82 LEU CB C 42.093 0.4 1 906 82 82 LEU CG C 27.954 0.4 1 907 82 82 LEU CD1 C 25.699 0.4 1 908 82 82 LEU CD2 C 25.827 0.4 1 909 82 82 LEU N N 127.922 0.4 1 910 83 83 LEU H H 8.377 0.02 1 911 83 83 LEU HA H 4.293 0.02 1 912 83 83 LEU HB2 H 1.538 0.02 1 913 83 83 LEU HB3 H 1.448 0.02 1 914 83 83 LEU HG H 1.422 0.02 1 915 83 83 LEU HD1 H 0.743 0.02 1 916 83 83 LEU HD2 H 0.707 0.02 1 917 83 83 LEU C C 177.985 0.4 1 918 83 83 LEU CA C 55.276 0.4 1 919 83 83 LEU CB C 42.837 0.4 1 920 83 83 LEU CG C 26.827 0.4 1 921 83 83 LEU CD1 C 25.163 0.4 1 922 83 83 LEU CD2 C 22.691 0.4 1 923 83 83 LEU N N 125.754 0.4 1 924 84 84 GLY H H 8.028 0.02 1 925 84 84 GLY C C 173.356 0.4 1 926 84 84 GLY CA C 45.341 0.4 1 927 84 84 GLY N N 107.608 0.4 1 928 85 85 ASP H H 8.566 0.02 1 929 85 85 ASP HB2 H 2.895 0.02 2 930 85 85 ASP HB3 H 2.725 0.02 2 931 85 85 ASP C C 177.702 0.4 1 932 85 85 ASP CA C 52.764 0.4 1 933 85 85 ASP CB C 41.198 0.4 1 934 85 85 ASP N N 120.875 0.4 1 935 86 86 ILE HA H 4.261 0.02 1 936 86 86 ILE HB H 1.835 0.02 1 937 86 86 ILE HG12 H 1.283 0.02 1 938 86 86 ILE HG13 H 1.283 0.02 1 939 86 86 ILE HG2 H 0.844 0.02 1 940 86 86 ILE HD1 H 0.778 0.02 1 941 86 86 ILE C C 176.353 0.4 1 942 86 86 ILE CA C 62.659 0.4 1 943 86 86 ILE CB C 37.121 0.4 1 944 86 86 ILE CG1 C 26.325 0.4 1 945 86 86 ILE CG2 C 17.947 0.4 1 946 86 86 ILE CD1 C 12.988 0.4 1 947 87 87 TRP H H 8.049 0.02 1 948 87 87 TRP HA H 4.693 0.02 1 949 87 87 TRP HB2 H 3.52 0.02 2 950 87 87 TRP HB3 H 3.336 0.02 2 951 87 87 TRP HD1 H 7.321 0.02 1 952 87 87 TRP HE1 H 10.223 0.02 1 953 87 87 TRP HE3 H 7.701 0.02 1 954 87 87 TRP HZ2 H 7.515 0.02 1 955 87 87 TRP HZ3 H 7.094 0.02 1 956 87 87 TRP HH2 H 7.198 0.02 1 957 87 87 TRP C C 176.903 0.4 1 958 87 87 TRP CA C 57.716 0.4 1 959 87 87 TRP CB C 28.752 0.4 1 960 87 87 TRP CD1 C 127.484 0.4 1 961 87 87 TRP CE3 C 121.311 0.4 1 962 87 87 TRP CZ2 C 114.127 0.4 1 963 87 87 TRP CZ3 C 122.382 0.4 1 964 87 87 TRP CH2 C 124.591 0.4 1 965 87 87 TRP N N 119.814 0.4 1 966 87 87 TRP NE1 N 129.098 0.4 1 967 88 88 SER H H 7.71 0.02 1 968 88 88 SER HA H 4.707 0.02 1 969 88 88 SER HB2 H 4.065 0.02 1 970 88 88 SER HB3 H 3.916 0.02 1 971 88 88 SER C C 173 0.4 1 972 88 88 SER CA C 57.49 0.4 1 973 88 88 SER CB C 64.472 0.4 1 974 88 88 SER N N 116.63 0.4 1 975 89 89 ASN H H 7.874 0.02 1 976 89 89 ASN HA H 3.764 0.02 1 977 89 89 ASN HB2 H 2.797 0.02 2 978 89 89 ASN HB3 H 2.688 0.02 2 979 89 89 ASN HD21 H 7.273 0.02 2 980 89 89 ASN HD22 H 6.502 0.02 2 981 89 89 ASN C C 172.974 0.4 1 982 89 89 ASN CA C 53.666 0.4 1 983 89 89 ASN CB C 34.725 0.4 1 984 89 89 ASN N N 117.308 0.4 1 985 89 89 ASN ND2 N 112.2 0.4 1 986 90 90 ASP H H 7.266 0.02 1 987 90 90 ASP HA H 5.029 0.02 1 988 90 90 ASP HB2 H 3.003 0.02 1 989 90 90 ASP HB3 H 2.424 0.02 1 990 90 90 ASP C C 175.568 0.4 1 991 90 90 ASP CA C 53.337 0.4 1 992 90 90 ASP CB C 42.49 0.4 1 993 90 90 ASP N N 118.118 0.4 1 994 91 91 CYS H H 8.104 0.02 1 995 91 91 CYS HA H 4.587 0.02 1 996 91 91 CYS HB2 H 2.637 0.02 1 997 91 91 CYS HB3 H 2.637 0.02 1 998 91 91 CYS C C 174.011 0.4 1 999 91 91 CYS CA C 53.567 0.4 1 1000 91 91 CYS CB C 42.124 0.4 1 1001 91 91 CYS N N 119.886 0.4 1 1002 92 92 SER H H 8.932 0.02 1 1003 92 92 SER HA H 4.5 0.02 1 1004 92 92 SER HB2 H 3.596 0.02 1 1005 92 92 SER HB3 H 3.819 0.02 1 1006 92 92 SER C C 172.018 0.4 1 1007 92 92 SER CA C 61.64 0.4 1 1008 92 92 SER CB C 63.382 0.4 1 1009 92 92 SER N N 118.864 0.4 1 1010 93 93 LEU H H 7.951 0.02 1 1011 93 93 LEU HA H 4.812 0.02 1 1012 93 93 LEU HB2 H 0.894 0.02 1 1013 93 93 LEU HB3 H 0.645 0.02 1 1014 93 93 LEU HG H 0.67 0.02 1 1015 93 93 LEU HD1 H 0.126 0.02 1 1016 93 93 LEU HD2 H -0.531 0.02 1 1017 93 93 LEU C C 174.185 0.4 1 1018 93 93 LEU CA C 52.677 0.4 1 1019 93 93 LEU CB C 46.064 0.4 1 1020 93 93 LEU CG C 26.255 0.4 1 1021 93 93 LEU CD1 C 22.345 0.4 1 1022 93 93 LEU CD2 C 24.017 0.4 1 1023 93 93 LEU N N 126.359 0.4 1 1024 94 94 SER H H 8.902 0.02 1 1025 94 94 SER HA H 5.1 0.02 1 1026 94 94 SER HB2 H 3.675 0.02 1 1027 94 94 SER HB3 H 3.675 0.02 1 1028 94 94 SER C C 173.142 0.4 1 1029 94 94 SER CA C 56.342 0.4 1 1030 94 94 SER CB C 64.69 0.4 1 1031 94 94 SER N N 120.219 0.4 1 1032 95 95 ILE H H 8.444 0.02 1 1033 95 95 ILE HA H 4.031 0.02 1 1034 95 95 ILE HB H 1.171 0.02 1 1035 95 95 ILE HG12 H 0.518 0.02 1 1036 95 95 ILE HG13 H -1.05 0.02 1 1037 95 95 ILE HG2 H 0.185 0.02 1 1038 95 95 ILE HD1 H -0.097 0.02 1 1039 95 95 ILE C C 174.42 0.4 1 1040 95 95 ILE CA C 60.897 0.4 1 1041 95 95 ILE CB C 40.47 0.4 1 1042 95 95 ILE CG1 C 25.346 0.4 1 1043 95 95 ILE CG2 C 15.523 0.4 1 1044 95 95 ILE CD1 C 13.302 0.4 1 1045 95 95 ILE N N 125.126 0.4 1 1046 96 96 ARG H H 8.182 0.02 1 1047 96 96 ARG HA H 4.728 0.02 1 1048 96 96 ARG HB2 H 1.714 0.02 1 1049 96 96 ARG HB3 H 1.714 0.02 1 1050 96 96 ARG HG2 H 1.545 0.02 1 1051 96 96 ARG HG3 H 1.545 0.02 1 1052 96 96 ARG HD2 H 3.15 0.02 1 1053 96 96 ARG HD3 H 3.15 0.02 1 1054 96 96 ARG C C 174.266 0.4 1 1055 96 96 ARG CA C 53.591 0.4 1 1056 96 96 ARG CB C 32.712 0.4 1 1057 96 96 ARG CG C 27.235 0.4 1 1058 96 96 ARG CD C 43.354 0.4 1 1059 96 96 ARG N N 125.539 0.4 1 1060 97 97 ASP H H 7.783 0.02 1 1061 97 97 ASP HA H 3.82 0.02 1 1062 97 97 ASP HB2 H 2.349 0.02 1 1063 97 97 ASP HB3 H 2.822 0.02 1 1064 97 97 ASP C C 175.387 0.4 1 1065 97 97 ASP CA C 53.916 0.4 1 1066 97 97 ASP CB C 39.43 0.4 1 1067 97 97 ASP N N 119.37 0.4 1 1068 98 98 ALA H H 8.265 0.02 1 1069 98 98 ALA HA H 3.786 0.02 1 1070 98 98 ALA HB H 1.146 0.02 1 1071 98 98 ALA C C 178.108 0.4 1 1072 98 98 ALA CA C 53.714 0.4 1 1073 98 98 ALA CB C 19.444 0.4 1 1074 98 98 ALA N N 118.37 0.4 1 1075 99 99 ARG H H 9.181 0.02 1 1076 99 99 ARG HA H 4.929 0.02 1 1077 99 99 ARG HB2 H 2.128 0.02 2 1078 99 99 ARG HB3 H 1.555 0.02 2 1079 99 99 ARG HG2 H 1.894 0.02 1 1080 99 99 ARG HG3 H 1.856 0.02 1 1081 99 99 ARG HD2 H 3.192 0.02 1 1082 99 99 ARG HD3 H 3.192 0.02 1 1083 99 99 ARG HE H 6.912 0.02 1 1084 99 99 ARG C C 177.538 0.4 1 1085 99 99 ARG CA C 53.186 0.4 1 1086 99 99 ARG CB C 33.547 0.4 1 1087 99 99 ARG CG C 26.397 0.4 1 1088 99 99 ARG CD C 43.63 0.4 1 1089 99 99 ARG N N 122.501 0.4 1 1090 99 99 ARG NE N 85.226 0.4 1 1091 100 100 LYS H H 9.275 0.02 1 1092 100 100 LYS HA H 3.705 0.02 1 1093 100 100 LYS HB2 H 1.808 0.02 1 1094 100 100 LYS HB3 H 1.808 0.02 1 1095 100 100 LYS HG2 H 1.579 0.02 2 1096 100 100 LYS HG3 H 1.309 0.02 2 1097 100 100 LYS HD2 H 1.697 0.02 1 1098 100 100 LYS HD3 H 1.697 0.02 1 1099 100 100 LYS HE2 H 2.991 0.02 1 1100 100 100 LYS HE3 H 2.991 0.02 1 1101 100 100 LYS C C 179.616 0.4 1 1102 100 100 LYS CA C 61.166 0.4 1 1103 100 100 LYS CB C 31.883 0.4 1 1104 100 100 LYS CG C 25.791 0.4 1 1105 100 100 LYS CD C 29.36 0.4 1 1106 100 100 LYS CE C 41.606 0.4 1 1107 100 100 LYS N N 123.115 0.4 1 1108 101 101 ARG H H 8.103 0.02 1 1109 101 101 ARG HA H 4.204 0.02 1 1110 101 101 ARG HB2 H 1.94 0.02 2 1111 101 101 ARG HB3 H 1.837 0.02 2 1112 101 101 ARG HG2 H 1.684 0.02 1 1113 101 101 ARG HG3 H 1.684 0.02 1 1114 101 101 ARG HD2 H 3.176 0.02 1 1115 101 101 ARG HD3 H 3.176 0.02 1 1116 101 101 ARG C C 175.832 0.4 1 1117 101 101 ARG CA C 57.315 0.4 1 1118 101 101 ARG CB C 29.185 0.4 1 1119 101 101 ARG CG C 27.244 0.4 1 1120 101 101 ARG CD C 42.984 0.4 1 1121 101 101 ARG N N 114.446 0.4 1 1122 102 102 ASP H H 8.208 0.02 1 1123 102 102 ASP HA H 4.538 0.02 1 1124 102 102 ASP HB2 H 2.962 0.02 1 1125 102 102 ASP HB3 H 2.713 0.02 1 1126 102 102 ASP C C 177.37 0.4 1 1127 102 102 ASP CA C 55.317 0.4 1 1128 102 102 ASP CB C 40.736 0.4 1 1129 102 102 ASP N N 119.048 0.4 1 1130 103 103 LYS H H 7.356 0.02 1 1131 103 103 LYS HA H 4.229 0.02 1 1132 103 103 LYS HB2 H 1.872 0.02 1 1133 103 103 LYS HB3 H 1.951 0.02 1 1134 103 103 LYS HG2 H 1.649 0.02 1 1135 103 103 LYS HG3 H 1.536 0.02 1 1136 103 103 LYS HD2 H 1.707 0.02 1 1137 103 103 LYS HD3 H 1.774 0.02 1 1138 103 103 LYS HE2 H 2.953 0.02 1 1139 103 103 LYS HE3 H 2.953 0.02 1 1140 103 103 LYS C C 175.646 0.4 1 1141 103 103 LYS CA C 56.907 0.4 1 1142 103 103 LYS CB C 32.979 0.4 1 1143 103 103 LYS CG C 24.691 0.4 1 1144 103 103 LYS CD C 29.781 0.4 1 1145 103 103 LYS CE C 42.261 0.4 1 1146 103 103 LYS N N 120.355 0.4 1 1147 104 104 GLY H H 8.557 0.02 1 1148 104 104 GLY HA2 H 4.481 0.02 2 1149 104 104 GLY HA3 H 3.882 0.02 2 1150 104 104 GLY C C 171.558 0.4 1 1151 104 104 GLY CA C 44.21 0.4 1 1152 104 104 GLY N N 113.315 0.4 1 1153 105 105 SER H H 8.229 0.02 1 1154 105 105 SER HA H 6.023 0.02 1 1155 105 105 SER HB2 H 3.665 0.02 1 1156 105 105 SER HB3 H 3.818 0.02 1 1157 105 105 SER C C 173.966 0.4 1 1158 105 105 SER CA C 57.399 0.4 1 1159 105 105 SER CB C 65.156 0.4 1 1160 105 105 SER N N 113.965 0.4 1 1161 106 106 TYR H H 9.783 0.02 1 1162 106 106 TYR HA H 5.66 0.02 1 1163 106 106 TYR HB2 H 2.85 0.02 1 1164 106 106 TYR HB3 H 3.325 0.02 1 1165 106 106 TYR HD1 H 6.925 0.02 1 1166 106 106 TYR HD2 H 6.925 0.02 1 1167 106 106 TYR HE1 H 6.585 0.02 1 1168 106 106 TYR HE2 H 6.585 0.02 1 1169 106 106 TYR HH H 9.72 0.02 1 1170 106 106 TYR C C 174.467 0.4 1 1171 106 106 TYR CA C 57.736 0.4 1 1172 106 106 TYR CB C 43.526 0.4 1 1173 106 106 TYR CD1 C 133.017 0.4 1 1174 106 106 TYR CE1 C 117.334 0.4 1 1175 106 106 TYR N N 124.198 0.4 1 1176 107 107 PHE H H 9.699 0.02 1 1177 107 107 PHE HA H 6.09 0.02 1 1178 107 107 PHE HB2 H 3.388 0.02 2 1179 107 107 PHE HB3 H 3.019 0.02 2 1180 107 107 PHE HD1 H 6.978 0.02 1 1181 107 107 PHE HD2 H 6.978 0.02 1 1182 107 107 PHE HE1 H 7.188 0.02 1 1183 107 107 PHE HE2 H 7.188 0.02 1 1184 107 107 PHE HZ H 6.579 0.02 1 1185 107 107 PHE C C 171.923 0.4 1 1186 107 107 PHE CA C 55.417 0.4 1 1187 107 107 PHE CB C 43.217 0.4 1 1188 107 107 PHE CD1 C 132.414 0.4 1 1189 107 107 PHE CE1 C 131.393 0.4 1 1190 107 107 PHE CZ C 129.165 0.4 1 1191 107 107 PHE N N 117.848 0.4 1 1192 108 108 PHE H H 8.538 0.02 1 1193 108 108 PHE HA H 4.644 0.02 1 1194 108 108 PHE HB2 H 2.098 0.02 1 1195 108 108 PHE HB3 H 1.014 0.02 1 1196 108 108 PHE HZ H 6.422 0.02 1 1197 108 108 PHE C C 173.105 0.4 1 1198 108 108 PHE CA C 55.766 0.4 1 1199 108 108 PHE CB C 40.719 0.4 1 1200 108 108 PHE CZ C 128.878 0.4 1 1201 108 108 PHE N N 124.408 0.4 1 1202 109 109 ARG H H 8.524 0.02 1 1203 109 109 ARG HA H 5.225 0.02 1 1204 109 109 ARG HB2 H 1.608 0.02 1 1205 109 109 ARG HB3 H 1.608 0.02 1 1206 109 109 ARG HG2 H 1.097 0.02 1 1207 109 109 ARG HG3 H 1.491 0.02 1 1208 109 109 ARG HD2 H 2.663 0.02 1 1209 109 109 ARG HD3 H 2.836 0.02 1 1210 109 109 ARG HE H 8.407 0.02 1 1211 109 109 ARG C C 170.919 0.4 1 1212 109 109 ARG CA C 53.566 0.4 1 1213 109 109 ARG CB C 34.785 0.4 1 1214 109 109 ARG CG C 28.603 0.4 1 1215 109 109 ARG CD C 43.841 0.4 1 1216 109 109 ARG N N 128.68 0.4 1 1217 109 109 ARG NE N 85.186 0.4 1 1218 110 110 LEU H H 8.736 0.02 1 1219 110 110 LEU HA H 4.91 0.02 1 1220 110 110 LEU HB2 H 1.365 0.02 1 1221 110 110 LEU HB3 H 1.778 0.02 1 1222 110 110 LEU HG H 1.196 0.02 1 1223 110 110 LEU HD1 H 0.489 0.02 1 1224 110 110 LEU HD2 H 0.51 0.02 1 1225 110 110 LEU C C 175.178 0.4 1 1226 110 110 LEU CA C 52.299 0.4 1 1227 110 110 LEU CB C 47.882 0.4 1 1228 110 110 LEU CG C 27.466 0.4 1 1229 110 110 LEU CD1 C 23.966 0.4 1 1230 110 110 LEU CD2 C 27.178 0.4 1 1231 110 110 LEU N N 127.802 0.4 1 1232 111 111 GLU H H 9.164 0.02 1 1233 111 111 GLU HA H 5.152 0.02 1 1234 111 111 GLU HG2 H 2.253 0.02 1 1235 111 111 GLU HG3 H 2.253 0.02 1 1236 111 111 GLU C C 174.39 0.4 1 1237 111 111 GLU CA C 55.287 0.4 1 1238 111 111 GLU CG C 37.106 0.4 1 1239 111 111 GLU N N 123.026 0.4 1 1240 112 112 ARG H H 8.983 0.02 1 1241 112 112 ARG HA H 4.649 0.02 1 1242 112 112 ARG HB2 H 1.128 0.02 1 1243 112 112 ARG HB3 H 1.419 0.02 1 1244 112 112 ARG HD2 H 2.214 0.02 1 1245 112 112 ARG HD3 H 1.668 0.02 1 1246 112 112 ARG HE H 6.76 0.02 1 1247 112 112 ARG C C 175.223 0.4 1 1248 112 112 ARG CA C 56.064 0.4 1 1249 112 112 ARG CB C 32.712 0.4 1 1250 112 112 ARG CD C 43.255 0.4 1 1251 112 112 ARG N N 124.528 0.4 1 1252 112 112 ARG NE N 84.145 0.4 1 1253 113 113 GLY H H 9.859 0.02 1 1254 113 113 GLY HA2 H 4.329 0.02 1 1255 113 113 GLY HA3 H 3.736 0.02 1 1256 113 113 GLY C C 175.955 0.4 1 1257 113 113 GLY CA C 47.056 0.4 1 1258 113 113 GLY N N 118.019 0.4 1 1259 114 114 SER H H 9.263 0.02 1 1260 114 114 SER HA H 4.546 0.02 1 1261 114 114 SER HB2 H 4.18 0.02 2 1262 114 114 SER HB3 H 4.017 0.02 2 1263 114 114 SER C C 173.964 0.4 1 1264 114 114 SER CA C 59.231 0.4 1 1265 114 114 SER CB C 63.897 0.4 1 1266 114 114 SER N N 123.187 0.4 1 1267 115 115 MET H H 8.595 0.02 1 1268 115 115 MET HA H 4.567 0.02 1 1269 115 115 MET HB2 H 2.792 0.02 1 1270 115 115 MET HB3 H 2.489 0.02 1 1271 115 115 MET HG2 H 2.962 0.02 2 1272 115 115 MET HG3 H 2.359 0.02 2 1273 115 115 MET HE H 2.108 0.02 1 1274 115 115 MET C C 174.929 0.4 1 1275 115 115 MET CA C 56.131 0.4 1 1276 115 115 MET CB C 32.7 0.4 1 1277 115 115 MET CG C 31.75 0.4 1 1278 115 115 MET CE C 17.667 0.4 1 1279 115 115 MET N N 126.202 0.4 1 1280 116 116 LYS H H 8.414 0.02 1 1281 116 116 LYS HA H 5.184 0.02 1 1282 116 116 LYS HB2 H 1.796 0.02 1 1283 116 116 LYS HB3 H 1.653 0.02 1 1284 116 116 LYS HG2 H 1.274 0.02 1 1285 116 116 LYS HG3 H 1.396 0.02 1 1286 116 116 LYS HD2 H 1.582 0.02 1 1287 116 116 LYS HD3 H 1.582 0.02 1 1288 116 116 LYS HE2 H 2.958 0.02 1 1289 116 116 LYS HE3 H 2.958 0.02 1 1290 116 116 LYS C C 175.807 0.4 1 1291 116 116 LYS CA C 55.167 0.4 1 1292 116 116 LYS CB C 35.443 0.4 1 1293 116 116 LYS CG C 25.372 0.4 1 1294 116 116 LYS CD C 29.56 0.4 1 1295 116 116 LYS CE C 42.605 0.4 1 1296 116 116 LYS N N 127.036 0.4 1 1297 117 117 TRP H H 9.372 0.02 1 1298 117 117 TRP HA H 4.528 0.02 1 1299 117 117 TRP HB2 H 2.648 0.02 1 1300 117 117 TRP HB3 H 2.623 0.02 1 1301 117 117 TRP HD1 H 4.606 0.02 1 1302 117 117 TRP HE1 H 8.187 0.02 1 1303 117 117 TRP HE3 H 7.119 0.02 1 1304 117 117 TRP HZ2 H 5.322 0.02 1 1305 117 117 TRP HZ3 H 6.497 0.02 1 1306 117 117 TRP HH2 H 5.302 0.02 1 1307 117 117 TRP C C 175.097 0.4 1 1308 117 117 TRP CA C 57.118 0.4 1 1309 117 117 TRP CB C 33.353 0.4 1 1310 117 117 TRP CD1 C 125.195 0.4 1 1311 117 117 TRP CE3 C 120.146 0.4 1 1312 117 117 TRP CZ2 C 112.598 0.4 1 1313 117 117 TRP CZ3 C 120.473 0.4 1 1314 117 117 TRP CH2 C 123.03 0.4 1 1315 117 117 TRP N N 123.964 0.4 1 1316 117 117 TRP NE1 N 126.462 0.4 1 1317 118 118 SER H H 7.986 0.02 1 1318 118 118 SER HA H 4.632 0.02 1 1319 118 118 SER HB2 H 3.368 0.02 2 1320 118 118 SER HB3 H 3.257 0.02 2 1321 118 118 SER C C 172.981 0.4 1 1322 118 118 SER CA C 57.094 0.4 1 1323 118 118 SER CB C 63.527 0.4 1 1324 118 118 SER N N 124.162 0.4 1 1325 119 119 TYR H H 9.804 0.02 1 1326 119 119 TYR HA H 4.595 0.02 1 1327 119 119 TYR HB2 H 3.668 0.02 1 1328 119 119 TYR HB3 H 3.281 0.02 1 1329 119 119 TYR HD1 H 7.541 0.02 1 1330 119 119 TYR HD2 H 7.541 0.02 1 1331 119 119 TYR HE1 H 6.887 0.02 1 1332 119 119 TYR HE2 H 6.887 0.02 1 1333 119 119 TYR HH H 7.516 0.02 1 1334 119 119 TYR C C 173.922 0.4 1 1335 119 119 TYR CA C 58.342 0.4 1 1336 119 119 TYR CB C 35.727 0.4 1 1337 119 119 TYR CD1 C 135.246 0.4 1 1338 119 119 TYR CE1 C 118.23 0.4 1 1339 119 119 TYR N N 127.345 0.4 1 1340 120 120 LYS H H 7.476 0.02 1 1341 120 120 LYS HA H 4.483 0.02 1 1342 120 120 LYS HB2 H 1.197 0.02 1 1343 120 120 LYS HB3 H 1.028 0.02 1 1344 120 120 LYS HG2 H 0.79 0.02 1 1345 120 120 LYS HG3 H 0.705 0.02 1 1346 120 120 LYS HD2 H 0.677 0.02 2 1347 120 120 LYS HD3 H 0.589 0.02 2 1348 120 120 LYS HE2 H 2.362 0.02 1 1349 120 120 LYS HE3 H 2.362 0.02 1 1350 120 120 LYS C C 175.22 0.4 1 1351 120 120 LYS CA C 53.967 0.4 1 1352 120 120 LYS CB C 35.296 0.4 1 1353 120 120 LYS CG C 24.059 0.4 1 1354 120 120 LYS CD C 28.674 0.4 1 1355 120 120 LYS CE C 41.332 0.4 1 1356 120 120 LYS N N 122.528 0.4 1 1357 121 121 SER H H 8.456 0.02 1 1358 121 121 SER HA H 4.496 0.02 1 1359 121 121 SER HB2 H 4.046 0.02 1 1360 121 121 SER HB3 H 3.807 0.02 1 1361 121 121 SER C C 174.051 0.4 1 1362 121 121 SER CA C 60.095 0.4 1 1363 121 121 SER CB C 63.395 0.4 1 1364 121 121 SER N N 120.942 0.4 1 1365 122 122 GLN H H 8.995 0.02 1 1366 122 122 GLN HA H 4.554 0.02 1 1367 122 122 GLN HB2 H 2.016 0.02 1 1368 122 122 GLN HB3 H 2.016 0.02 1 1369 122 122 GLN HG2 H 2.409 0.02 1 1370 122 122 GLN HG3 H 2.225 0.02 1 1371 122 122 GLN HE21 H 7.374 0.02 1 1372 122 122 GLN HE22 H 6.647 0.02 1 1373 122 122 GLN C C 174.395 0.4 1 1374 122 122 GLN CA C 55.378 0.4 1 1375 122 122 GLN CB C 31.726 0.4 1 1376 122 122 GLN CG C 33.019 0.4 1 1377 122 122 GLN N N 122.424 0.4 1 1378 122 122 GLN NE2 N 112.417 0.4 1 1379 123 123 LEU H H 9.094 0.02 1 1380 123 123 LEU HA H 3.947 0.02 1 1381 123 123 LEU HB2 H 1.943 0.02 1 1382 123 123 LEU HB3 H 1.535 0.02 1 1383 123 123 LEU HG H 1.548 0.02 1 1384 123 123 LEU HD1 H 0.73 0.02 1 1385 123 123 LEU HD2 H 0.853 0.02 1 1386 123 123 LEU C C 177.368 0.4 1 1387 123 123 LEU CA C 57.374 0.4 1 1388 123 123 LEU CB C 39.543 0.4 1 1389 123 123 LEU CG C 27.066 0.4 1 1390 123 123 LEU CD1 C 24.785 0.4 1 1391 123 123 LEU CD2 C 23.308 0.4 1 1392 123 123 LEU N N 122.32 0.4 1 1393 124 124 ASN H H 8.665 0.02 1 1394 124 124 ASN HB2 H 3.059 0.02 2 1395 124 124 ASN HB3 H 2.978 0.02 2 1396 124 124 ASN HD21 H 7.75 0.02 1 1397 124 124 ASN HD22 H 7.097 0.02 1 1398 124 124 ASN C C 174.446 0.4 1 1399 124 124 ASN CA C 53.664 0.4 1 1400 124 124 ASN CB C 38.297 0.4 1 1401 124 124 ASN N N 118.092 0.4 1 1402 124 124 ASN ND2 N 113.541 0.4 1 1403 125 125 TYR H H 8.486 0.02 1 1404 125 125 TYR HA H 4.934 0.02 1 1405 125 125 TYR HB2 H 3.405 0.02 1 1406 125 125 TYR HB3 H 3.294 0.02 1 1407 125 125 TYR HD1 H 7.46 0.02 1 1408 125 125 TYR HD2 H 7.46 0.02 1 1409 125 125 TYR HE1 H 7.169 0.02 1 1410 125 125 TYR HE2 H 7.169 0.02 1 1411 125 125 TYR C C 173.539 0.4 1 1412 125 125 TYR CA C 57.721 0.4 1 1413 125 125 TYR CB C 40.034 0.4 1 1414 125 125 TYR CD1 C 134.105 0.4 1 1415 125 125 TYR CE1 C 118.982 0.4 1 1416 125 125 TYR N N 122.386 0.4 1 1417 126 126 LYS H H 8.553 0.02 1 1418 126 126 LYS HA H 4.628 0.02 1 1419 126 126 LYS HB2 H 1.749 0.02 1 1420 126 126 LYS HB3 H 1.659 0.02 1 1421 126 126 LYS HG2 H 1.398 0.02 1 1422 126 126 LYS HG3 H 1.343 0.02 1 1423 126 126 LYS HD2 H 1.693 0.02 1 1424 126 126 LYS HD3 H 1.693 0.02 1 1425 126 126 LYS HE2 H 3.016 0.02 1 1426 126 126 LYS HE3 H 3.016 0.02 1 1427 126 126 LYS C C 174.552 0.4 1 1428 126 126 LYS CA C 54.153 0.4 1 1429 126 126 LYS CB C 34.326 0.4 1 1430 126 126 LYS CG C 24.779 0.4 1 1431 126 126 LYS CD C 29.018 0.4 1 1432 126 126 LYS CE C 42.364 0.4 1 1433 126 126 LYS N N 130.108 0.4 1 1434 127 127 THR H H 8.04 0.02 1 1435 127 127 THR HA H 4.681 0.02 1 1436 127 127 THR HB H 3.906 0.02 1 1437 127 127 THR HG2 H 1.02 0.02 1 1438 127 127 THR C C 173.043 0.4 1 1439 127 127 THR CA C 58.882 0.4 1 1440 127 127 THR CB C 69.116 0.4 1 1441 127 127 THR CG2 C 18.675 0.4 1 1442 127 127 THR N N 119.31 0.4 1 1443 128 128 LYS H H 8.532 0.02 1 1444 128 128 LYS HA H 4.675 0.02 1 1445 128 128 LYS HB2 H 1.835 0.02 2 1446 128 128 LYS HB3 H 1.735 0.02 2 1447 128 128 LYS HG2 H 1.701 0.02 2 1448 128 128 LYS HG3 H 1.507 0.02 2 1449 128 128 LYS HD2 H 1.927 0.02 1 1450 128 128 LYS HD3 H 1.927 0.02 1 1451 128 128 LYS HE2 H 3.174 0.02 1 1452 128 128 LYS HE3 H 3.174 0.02 1 1453 128 128 LYS C C 174.399 0.4 1 1454 128 128 LYS CA C 55.929 0.4 1 1455 128 128 LYS CB C 35.788 0.4 1 1456 128 128 LYS CG C 26.226 0.4 1 1457 128 128 LYS CD C 29.499 0.4 1 1458 128 128 LYS CE C 42.789 0.4 1 1459 128 128 LYS N N 123.735 0.4 1 1460 129 129 GLN H H 8.467 0.02 1 1461 129 129 GLN HA H 4.925 0.02 1 1462 129 129 GLN HB2 H 2.17 0.02 1 1463 129 129 GLN HB3 H 2.555 0.02 1 1464 129 129 GLN HG2 H 2.674 0.02 1 1465 129 129 GLN HG3 H 2.577 0.02 1 1466 129 129 GLN HE21 H 7.259 0.02 1 1467 129 129 GLN HE22 H 6.809 0.02 1 1468 129 129 GLN C C 173.499 0.4 1 1469 129 129 GLN CA C 54.683 0.4 1 1470 129 129 GLN CB C 32.001 0.4 1 1471 129 129 GLN CG C 35.299 0.4 1 1472 129 129 GLN N N 117.953 0.4 1 1473 129 129 GLN NE2 N 109.533 0.4 1 1474 130 130 LEU H H 8.318 0.02 1 1475 130 130 LEU HA H 4.935 0.02 1 1476 130 130 LEU HB2 H 1.952 0.02 1 1477 130 130 LEU HB3 H 1.397 0.02 1 1478 130 130 LEU HG H 1.283 0.02 1 1479 130 130 LEU HD1 H 0.748 0.02 1 1480 130 130 LEU HD2 H 0.039 0.02 1 1481 130 130 LEU C C 176.014 0.4 1 1482 130 130 LEU CA C 54.419 0.4 1 1483 130 130 LEU CB C 45.907 0.4 1 1484 130 130 LEU CG C 27.928 0.4 1 1485 130 130 LEU CD1 C 24.3 0.4 1 1486 130 130 LEU CD2 C 25.708 0.4 1 1487 130 130 LEU N N 121.682 0.4 1 1488 131 131 SER H H 8.665 0.02 1 1489 131 131 SER HA H 5.537 0.02 1 1490 131 131 SER HB2 H 3.908 0.02 1 1491 131 131 SER HB3 H 4.091 0.02 1 1492 131 131 SER C C 172.071 0.4 1 1493 131 131 SER CA C 57.883 0.4 1 1494 131 131 SER CB C 64.75 0.4 1 1495 131 131 SER N N 123.083 0.4 1 1496 132 132 VAL H H 9.271 0.02 1 1497 132 132 VAL HA H 4.726 0.02 1 1498 132 132 VAL HB H 2.291 0.02 1 1499 132 132 VAL HG1 H 0.539 0.02 1 1500 132 132 VAL HG2 H 0.601 0.02 1 1501 132 132 VAL C C 175.683 0.4 1 1502 132 132 VAL CA C 60.993 0.4 1 1503 132 132 VAL CB C 34.308 0.4 1 1504 132 132 VAL CG1 C 20.931 0.4 1 1505 132 132 VAL CG2 C 21.194 0.4 1 1506 132 132 VAL N N 124.882 0.4 1 1507 133 133 PHE H H 9.486 0.02 1 1508 133 133 PHE HA H 4.616 0.02 1 1509 133 133 PHE HB2 H 2.973 0.02 1 1510 133 133 PHE HB3 H 3.12 0.02 1 1511 133 133 PHE HD1 H 7.231 0.02 1 1512 133 133 PHE HD2 H 7.231 0.02 1 1513 133 133 PHE HE1 H 7.359 0.02 1 1514 133 133 PHE HE2 H 7.359 0.02 1 1515 133 133 PHE HZ H 7.354 0.02 1 1516 133 133 PHE C C 173.591 0.4 1 1517 133 133 PHE CA C 57.657 0.4 1 1518 133 133 PHE CB C 41.257 0.4 1 1519 133 133 PHE CD2 C 131.632 0.4 1 1520 133 133 PHE CE2 C 131.684 0.4 1 1521 133 133 PHE CZ C 129.776 0.4 1 1522 133 133 PHE N N 130.351 0.4 1 1523 134 134 VAL H H 6.747 0.02 1 1524 134 134 VAL HA H 5.327 0.02 1 1525 134 134 VAL HB H 1.712 0.02 1 1526 134 134 VAL HG1 H 0.578 0.02 1 1527 134 134 VAL HG2 H 0.751 0.02 1 1528 134 134 VAL C C 176.286 0.4 1 1529 134 134 VAL CA C 59.99 0.4 1 1530 134 134 VAL CB C 33.668 0.4 1 1531 134 134 VAL CG1 C 20.157 0.4 1 1532 134 134 VAL CG2 C 19.897 0.4 1 1533 134 134 VAL N N 124.133 0.4 1 1534 135 135 THR H H 8.792 0.02 1 1535 135 135 THR HA H 4.447 0.02 1 1536 135 135 THR HB H 4.199 0.02 1 1537 135 135 THR HG2 H 1.145 0.02 1 1538 135 135 THR C C 173.291 0.4 1 1539 135 135 THR CA C 60.492 0.4 1 1540 135 135 THR CB C 69.953 0.4 1 1541 135 135 THR CG2 C 22.042 0.4 1 1542 135 135 THR N N 122.255 0.4 1 1543 136 136 ALA H H 8.457 0.02 1 1544 136 136 ALA HA H 4.481 0.02 1 1545 136 136 ALA HB H 1.391 0.02 1 1546 136 136 ALA C C 177.96 0.4 1 1547 136 136 ALA CA C 51.858 0.4 1 1548 136 136 ALA CB C 20.22 0.4 1 1549 136 136 ALA N N 125.204 0.4 1 1550 137 137 LEU H H 8.804 0.02 1 1551 137 137 LEU HA H 4.347 0.02 1 1552 137 137 LEU HB2 H 1.605 0.02 1 1553 137 137 LEU HB3 H 1.565 0.02 1 1554 137 137 LEU HG H 1.549 0.02 1 1555 137 137 LEU HD1 H 0.905 0.02 1 1556 137 137 LEU HD2 H 0.872 0.02 1 1557 137 137 LEU C C 177.605 0.4 1 1558 137 137 LEU CA C 55.607 0.4 1 1559 137 137 LEU CB C 42.398 0.4 1 1560 137 137 LEU CG C 27.137 0.4 1 1561 137 137 LEU CD1 C 24.691 0.4 1 1562 137 137 LEU CD2 C 24.258 0.4 1 1563 137 137 LEU N N 122.81 0.4 1 1564 138 138 THR H H 8.238 0.02 1 1565 138 138 THR HA H 4.326 0.02 1 1566 138 138 THR HB H 4.181 0.02 1 1567 138 138 THR HG2 H 1.159 0.02 1 1568 138 138 THR C C 174.285 0.4 1 1569 138 138 THR CA C 61.555 0.4 1 1570 138 138 THR CB C 70.017 0.4 1 1571 138 138 THR CG2 C 21.513 0.4 1 1572 138 138 THR N N 116.141 0.4 1 1573 139 139 HIS H H 8.38 0.02 1 1574 139 139 HIS HA H 4.61 0.02 1 1575 139 139 HIS HB2 H 3.16 0.02 2 1576 139 139 HIS HB3 H 3.087 0.02 2 1577 139 139 HIS HD2 H 7.045 0.02 1 1578 139 139 HIS HE1 H 7.857 0.02 1 1579 139 139 HIS C C 175.949 0.4 1 1580 139 139 HIS CA C 56.693 0.4 1 1581 139 139 HIS CB C 30.941 0.4 1 1582 139 139 HIS CD2 C 119.858 0.4 1 1583 139 139 HIS CE1 C 138.407 0.4 1 1584 139 139 HIS N N 122.153 0.4 1 1585 140 140 GLY H H 8.465 0.02 1 1586 140 140 GLY HA2 H 3.972 0.02 2 1587 140 140 GLY HA3 H 3.92 0.02 2 1588 140 140 GLY C C 174.137 0.4 1 1589 140 140 GLY CA C 45.332 0.4 1 1590 140 140 GLY N N 110.575 0.4 1 1591 141 141 SER H H 8.274 0.02 1 1592 141 141 SER HA H 4.455 0.02 1 1593 141 141 SER HB2 H 3.862 0.02 1 1594 141 141 SER HB3 H 3.862 0.02 1 1595 141 141 SER C C 174.468 0.4 1 1596 141 141 SER CA C 58.377 0.4 1 1597 141 141 SER CB C 63.958 0.4 1 1598 141 141 SER N N 115.648 0.4 1 1599 142 142 LEU H H 8.392 0.02 1 1600 142 142 LEU HA H 4.389 0.02 1 1601 142 142 LEU HB2 H 1.597 0.02 1 1602 142 142 LEU HB3 H 1.644 0.02 1 1603 142 142 LEU HG H 0.887 0.02 1 1604 142 142 LEU HD1 H 0.911 0.02 1 1605 142 142 LEU HD2 H 0.853 0.02 1 1606 142 142 LEU C C 177.087 0.4 1 1607 142 142 LEU CA C 55.18 0.4 1 1608 142 142 LEU CB C 42.301 0.4 1 1609 142 142 LEU CG C 27.313 0.4 1 1610 142 142 LEU CD1 C 24.886 0.4 1 1611 142 142 LEU CD2 C 23.464 0.4 1 1612 142 142 LEU N N 124.262 0.4 1 1613 143 143 VAL H H 8.076 0.02 1 1614 143 143 VAL HA H 4.388 0.02 1 1615 143 143 VAL HB H 2.049 0.02 1 1616 143 143 VAL HG1 H 0.964 0.02 1 1617 143 143 VAL HG2 H 0.93 0.02 1 1618 143 143 VAL C C 174.382 0.4 1 1619 143 143 VAL CA C 59.867 0.4 1 1620 143 143 VAL CB C 32.72 0.4 1 1621 143 143 VAL CG1 C 20.978 0.4 1 1622 143 143 VAL CG2 C 20.441 0.4 1 1623 143 143 VAL N N 122.862 0.4 1 1624 144 144 PRO HA H 4.39 0.02 1 1625 144 144 PRO HB2 H 2.268 0.02 2 1626 144 144 PRO HB3 H 1.944 0.02 2 1627 144 144 PRO HG2 H 2.057 0.02 2 1628 144 144 PRO HG3 H 1.952 0.02 2 1629 144 144 PRO HD2 H 3.684 0.02 1 1630 144 144 PRO HD3 H 3.874 0.02 1 1631 144 144 PRO C C 175.977 0.4 1 1632 144 144 PRO CA C 63.434 0.4 1 1633 144 144 PRO CB C 31.998 0.4 1 1634 144 144 PRO CG C 27.401 0.4 1 1635 144 144 PRO CD C 51.117 0.4 1 1636 145 145 ARG H H 8.026 0.02 1 1637 145 145 ARG HA H 4.166 0.02 1 1638 145 145 ARG HB2 H 1.839 0.02 2 1639 145 145 ARG HB3 H 1.716 0.02 2 1640 145 145 ARG HG2 H 1.632 0.02 1 1641 145 145 ARG HG3 H 1.632 0.02 1 1642 145 145 ARG HD2 H 3.196 0.02 1 1643 145 145 ARG HD3 H 3.196 0.02 1 1644 145 145 ARG CA C 57.407 0.4 1 1645 145 145 ARG CB C 31.681 0.4 1 1646 145 145 ARG CG C 27.196 0.4 1 1647 145 145 ARG CD C 43.457 0.4 1 1648 145 145 ARG N N 126.828 0.4 1 stop_ save_