data_25493 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Med26 N-Terminal Domain (1-92) ; _BMRB_accession_number 25493 _BMRB_flat_file_name bmr25493.str _Entry_type original _Submission_date 2015-02-19 _Accession_date 2015-02-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR Solution Structure of the N-Terminal domain of human Med26, part of the Mediator Complex' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peruzzini Riccardo . . 2 Landrieu Isabelle . . 3 Villeret Vincent . . 4 Lens Zoe . . 5 Cantrelle Francois-Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 456 "13C chemical shifts" 402 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-06 update author 'update assignments' 2016-06-30 original author 'original release' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (15)N and (13)C assignments of the N-terminal domain of the Mediator complex subunit MED26 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26861138 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peruzzini Riccardo . . 2 Lens Zoe . . 3 Verger Alexis . . 4 Dewitte Frederique . . 5 Ferreira Elisabeth . . 6 Baert Jean-Luc . . 7 Villeret Vincent . . 8 Landrieu Isabelle . . 9 Cantrelle Francois-Xavier . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 233 _Page_last 236 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Med26 N-Terminal Domain (1-92)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9410.110 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GMTAAPASPQQIRDRLLQAI DPQSNIRNMVAVLEVISSLE KYPITKEALEETRLGKLIND VRKKTKNEELAKRAKKLLRS WQKLIEPAHQHEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 MET 3 2 THR 4 3 ALA 5 4 ALA 6 5 PRO 7 6 ALA 8 7 SER 9 8 PRO 10 9 GLN 11 10 GLN 12 11 ILE 13 12 ARG 14 13 ASP 15 14 ARG 16 15 LEU 17 16 LEU 18 17 GLN 19 18 ALA 20 19 ILE 21 20 ASP 22 21 PRO 23 22 GLN 24 23 SER 25 24 ASN 26 25 ILE 27 26 ARG 28 27 ASN 29 28 MET 30 29 VAL 31 30 ALA 32 31 VAL 33 32 LEU 34 33 GLU 35 34 VAL 36 35 ILE 37 36 SER 38 37 SER 39 38 LEU 40 39 GLU 41 40 LYS 42 41 TYR 43 42 PRO 44 43 ILE 45 44 THR 46 45 LYS 47 46 GLU 48 47 ALA 49 48 LEU 50 49 GLU 51 50 GLU 52 51 THR 53 52 ARG 54 53 LEU 55 54 GLY 56 55 LYS 57 56 LEU 58 57 ILE 59 58 ASN 60 59 ASP 61 60 VAL 62 61 ARG 63 62 LYS 64 63 LYS 65 64 THR 66 65 LYS 67 66 ASN 68 67 GLU 69 68 GLU 70 69 LEU 71 70 ALA 72 71 LYS 73 72 ARG 74 73 ALA 75 74 LYS 76 75 LYS 77 76 LEU 78 77 LEU 79 78 ARG 80 79 SER 81 80 TRP 82 81 GLN 83 82 LYS 84 83 LEU 85 84 ILE 86 85 GLU 87 86 PRO 88 87 ALA 89 88 HIS 90 89 GLN 91 90 HIS 92 91 GLU 93 92 ALA 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 UNP O95402 'Med26 N-Ter' . . . . . 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 $entity Human 9606 Eukaryota Metazoa Homo sapiens MED26 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21(DE3) pGex4T1-tev 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 $entity . mM 0.4 1.4 '[U-100% 15N]' HEPES 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' EDTA 2.5 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '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 $entity . mM 0.4 1.4 '[U-100% 13C; U-100% 15N]' HEPES 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' EDTA 2.5 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 'ionic strength' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 TSP C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 2 3 THR C C 173.9 0.3 1 2 2 3 THR CA C 61.9 0.3 1 3 2 3 THR CB C 69.9 0.3 1 4 3 4 ALA H H 8.36 0.02 1 5 3 4 ALA HA H 4.31 0.02 1 6 3 4 ALA HB H 1.35 0.02 1 7 3 4 ALA C C 176.8 0.3 1 8 3 4 ALA CA C 52.1 0.3 1 9 3 4 ALA CB C 19.4 0.3 1 10 3 4 ALA N N 127.2 0.3 1 11 4 5 ALA H H 8.27 0.02 1 12 4 5 ALA HA H 4.43 0.02 1 13 4 5 ALA HB H 1.29 0.02 1 14 4 5 ALA CA C 50.5 0.3 1 15 4 5 ALA CB C 18.3 0.3 1 16 4 5 ALA N N 125.1 0.3 1 17 5 6 PRO HA H 4.26 0.02 1 18 5 6 PRO HB2 H 2.02 0.02 1 19 5 6 PRO HB3 H 1.77 0.02 1 20 5 6 PRO HD2 H 3.63 0.02 2 21 5 6 PRO HD3 H 3.50 0.02 2 22 5 6 PRO C C 176.3 0.3 1 23 5 6 PRO CA C 63.0 0.3 1 24 5 6 PRO CB C 31.9 0.3 1 25 5 6 PRO CG C 27.4 0.3 1 26 5 6 PRO CD C 50.5 0.3 1 27 6 7 ALA H H 8.04 0.02 1 28 6 7 ALA HA H 4.42 0.02 1 29 6 7 ALA HB H 1.31 0.02 1 30 6 7 ALA C C 176.7 0.3 1 31 6 7 ALA CA C 51.6 0.3 1 32 6 7 ALA CB C 19.9 0.3 1 33 6 7 ALA N N 123.7 0.3 1 34 7 8 SER H H 8.43 0.02 1 35 7 8 SER HA H 4.75 0.02 1 36 7 8 SER HB2 H 4.43 0.02 2 37 7 8 SER HB3 H 3.94 0.02 2 38 7 8 SER CA C 56.0 0.3 1 39 7 8 SER CB C 63.3 0.3 1 40 7 8 SER N N 117.1 0.3 1 41 8 9 PRO HA H 3.94 0.02 1 42 8 9 PRO HB2 H 1.95 0.02 2 43 8 9 PRO HB3 H 1.86 0.02 2 44 8 9 PRO C C 177.4 0.3 1 45 8 9 PRO CA C 65.8 0.3 1 46 8 9 PRO CB C 32.0 0.3 1 47 8 9 PRO CG C 28.6 0.3 1 48 9 10 GLN H H 8.35 0.02 1 49 9 10 GLN HA H 3.66 0.02 1 50 9 10 GLN HB2 H 2.08 0.02 2 51 9 10 GLN HB3 H 1.94 0.02 2 52 9 10 GLN HG2 H 2.53 0.02 2 53 9 10 GLN HG3 H 2.21 0.02 2 54 9 10 GLN HE21 H 6.83 0.02 1 55 9 10 GLN HE22 H 7.75 0.02 1 56 9 10 GLN C C 177.5 0.3 1 57 9 10 GLN CA C 60.3 0.3 1 58 9 10 GLN CB C 27.5 0.3 1 59 9 10 GLN CG C 34.7 0.3 1 60 9 10 GLN N N 116.0 0.3 1 61 9 10 GLN NE2 N 112.3 0.3 1 62 10 11 GLN H H 7.68 0.02 1 63 10 11 GLN HA H 4.08 0.02 1 64 10 11 GLN HB2 H 1.95 0.02 2 65 10 11 GLN HB3 H 2.05 0.02 2 66 10 11 GLN HG2 H 2.34 0.02 2 67 10 11 GLN HG3 H 2.45 0.02 2 68 10 11 GLN HE21 H 6.85 0.02 2 69 10 11 GLN HE22 H 7.52 0.02 2 70 10 11 GLN C C 179.6 0.3 1 71 10 11 GLN CA C 58.9 0.3 1 72 10 11 GLN CB C 28.6 0.3 1 73 10 11 GLN CG C 34.7 0.3 1 74 10 11 GLN N N 119.2 0.3 1 75 10 11 GLN NE2 N 112.4 0.3 1 76 11 12 ILE H H 8.19 0.02 1 77 11 12 ILE HA H 3.53 0.02 1 78 11 12 ILE HB H 1.86 0.02 1 79 11 12 ILE HG2 H 0.93 0.02 1 80 11 12 ILE HD1 H 0.58 0.02 1 81 11 12 ILE C C 177.2 0.3 1 82 11 12 ILE CA C 65.3 0.3 1 83 11 12 ILE CB C 37.4 0.3 1 84 11 12 ILE CG1 C 29.2 0.3 1 85 11 12 ILE CG2 C 19.4 0.3 1 86 11 12 ILE CD1 C 12.8 0.3 1 87 11 12 ILE N N 121.3 0.3 1 88 12 13 ARG H H 8.32 0.02 1 89 12 13 ARG HA H 3.74 0.02 1 90 12 13 ARG HB2 H 2.23 0.02 2 91 12 13 ARG HB3 H 1.63 0.02 2 92 12 13 ARG HD2 H 3.32 0.02 2 93 12 13 ARG HD3 H 3.21 0.02 2 94 12 13 ARG C C 177.7 0.3 1 95 12 13 ARG CA C 60.3 0.3 1 96 12 13 ARG CB C 28.2 0.3 1 97 12 13 ARG CG C 26.0 0.3 1 98 12 13 ARG CD C 42.9 0.3 1 99 12 13 ARG N N 120.2 0.3 1 100 13 14 ASP H H 8.28 0.02 1 101 13 14 ASP HA H 4.33 0.02 1 102 13 14 ASP HB2 H 2.77 0.02 2 103 13 14 ASP HB3 H 2.63 0.02 2 104 13 14 ASP C C 178.8 0.3 1 105 13 14 ASP CA C 58.0 0.3 1 106 13 14 ASP CB C 39.6 0.3 1 107 13 14 ASP N N 119.2 0.3 1 108 14 15 ARG H H 7.98 0.02 1 109 14 15 ARG HA H 3.97 0.02 1 110 14 15 ARG C C 179.3 0.3 1 111 14 15 ARG CA C 59.2 0.3 1 112 14 15 ARG CB C 30.0 0.3 1 113 14 15 ARG CG C 27.6 0.3 1 114 14 15 ARG CD C 43.9 0.3 1 115 14 15 ARG N N 120.4 0.3 1 116 15 16 LEU H H 8.21 0.02 1 117 15 16 LEU HA H 3.97 0.02 1 118 15 16 LEU HB2 H 2.22 0.02 2 119 15 16 LEU HB3 H 1.59 0.02 2 120 15 16 LEU HD1 H 0.93 0.02 1 121 15 16 LEU HD2 H 0.93 0.02 1 122 15 16 LEU C C 178.5 0.3 1 123 15 16 LEU CA C 58.1 0.3 1 124 15 16 LEU CB C 41.2 0.3 1 125 15 16 LEU CG C 27.3 0.3 1 126 15 16 LEU CD1 C 27.3 0.3 1 127 15 16 LEU CD2 C 23.7 0.3 1 128 15 16 LEU N N 120.5 0.3 1 129 16 17 LEU H H 8.31 0.02 1 130 16 17 LEU HA H 4.00 0.02 1 131 16 17 LEU HB2 H 1.93 0.02 2 132 16 17 LEU HB3 H 1.50 0.02 2 133 16 17 LEU HG H 1.60 0.02 1 134 16 17 LEU HD1 H 0.89 0.02 1 135 16 17 LEU HD2 H 0.89 0.02 1 136 16 17 LEU C C 179.4 0.3 1 137 16 17 LEU CA C 57.6 0.3 1 138 16 17 LEU CB C 41.7 0.3 1 139 16 17 LEU CG C 27.0 0.3 1 140 16 17 LEU CD1 C 25.9 0.3 1 141 16 17 LEU CD2 C 23.0 0.3 1 142 16 17 LEU N N 116.1 0.3 1 143 17 18 GLN H H 7.46 0.02 1 144 17 18 GLN HA H 4.24 0.02 1 145 17 18 GLN HB2 H 2.21 0.02 2 146 17 18 GLN HB3 H 2.12 0.02 2 147 17 18 GLN HG2 H 2.59 0.02 2 148 17 18 GLN HG3 H 2.48 0.02 2 149 17 18 GLN HE21 H 6.83 0.02 1 150 17 18 GLN HE22 H 7.48 0.02 1 151 17 18 GLN C C 176.7 0.3 1 152 17 18 GLN CA C 57.0 0.3 1 153 17 18 GLN CB C 28.8 0.3 1 154 17 18 GLN CG C 34.1 0.3 1 155 17 18 GLN N N 114.3 0.3 1 156 17 18 GLN NE2 N 112.0 0.3 1 157 18 19 ALA H H 7.77 0.02 1 158 18 19 ALA HA H 4.49 0.02 1 159 18 19 ALA HB H 1.72 0.02 1 160 18 19 ALA C C 176.0 0.3 1 161 18 19 ALA CA C 52.6 0.3 1 162 18 19 ALA CB C 22.1 0.3 1 163 18 19 ALA N N 120.8 0.3 1 164 19 20 ILE H H 7.36 0.02 1 165 19 20 ILE HA H 5.20 0.02 1 166 19 20 ILE HB H 1.77 0.02 1 167 19 20 ILE HG2 H 0.79 0.02 1 168 19 20 ILE HD1 H 0.70 0.02 1 169 19 20 ILE C C 173.6 0.3 1 170 19 20 ILE CA C 59.2 0.3 1 171 19 20 ILE CB C 41.8 0.3 1 172 19 20 ILE CG1 C 23.8 0.3 1 173 19 20 ILE CG2 C 17.2 0.3 1 174 19 20 ILE CD1 C 14.0 0.3 1 175 19 20 ILE N N 113.5 0.3 1 176 20 21 ASP H H 8.53 0.02 1 177 20 21 ASP HA H 4.98 0.02 1 178 20 21 ASP HB2 H 3.43 0.02 2 179 20 21 ASP HB3 H 2.45 0.02 2 180 20 21 ASP CA C 52.1 0.3 1 181 20 21 ASP CB C 41.2 0.3 1 182 20 21 ASP N N 122.5 0.3 1 183 21 22 PRO HA H 4.45 0.02 1 184 21 22 PRO HB2 H 2.47 0.02 2 185 21 22 PRO HB3 H 1.82 0.02 2 186 21 22 PRO HG2 H 2.11 0.02 2 187 21 22 PRO HG3 H 1.97 0.02 2 188 21 22 PRO HD2 H 3.93 0.02 2 189 21 22 PRO HD3 H 3.60 0.02 2 190 21 22 PRO C C 177.5 0.3 1 191 21 22 PRO CA C 65.2 0.3 1 192 21 22 PRO CB C 31.9 0.3 1 193 21 22 PRO CG C 28.1 0.3 1 194 21 22 PRO CD C 52.0 0.3 1 195 22 23 GLN H H 7.95 0.02 1 196 22 23 GLN HA H 4.42 0.02 1 197 22 23 GLN HB2 H 2.25 0.02 2 198 22 23 GLN HB3 H 1.93 0.02 2 199 22 23 GLN HE21 H 6.89 0.02 1 200 22 23 GLN HE22 H 7.56 0.02 1 201 22 23 GLN C C 174.8 0.3 1 202 22 23 GLN CA C 55.4 0.3 1 203 22 23 GLN CB C 28.7 0.3 1 204 22 23 GLN N N 115.9 0.3 1 205 22 23 GLN NE2 N 112.0 0.3 1 206 23 24 SER H H 8.27 0.02 1 207 23 24 SER HA H 3.73 0.02 1 208 23 24 SER HB2 H 4.15 0.02 2 209 23 24 SER HB3 H 3.85 0.02 2 210 23 24 SER C C 173.2 0.3 1 211 23 24 SER CA C 60.3 0.3 1 212 23 24 SER CB C 59.8 0.3 1 213 23 24 SER N N 107.9 0.3 1 214 24 25 ASN H H 8.50 0.02 1 215 24 25 ASN HA H 4.53 0.02 1 216 24 25 ASN HB2 H 2.80 0.02 2 217 24 25 ASN HB3 H 2.47 0.02 2 218 24 25 ASN HD21 H 7.16 0.02 1 219 24 25 ASN HD22 H 8.63 0.02 1 220 24 25 ASN C C 175.6 0.3 1 221 24 25 ASN CA C 52.8 0.3 1 222 24 25 ASN CB C 38.5 0.3 1 223 24 25 ASN N N 117.0 0.3 1 224 24 25 ASN ND2 N 119.2 0.3 1 225 25 26 ILE H H 8.89 0.02 1 226 25 26 ILE HA H 3.82 0.02 1 227 25 26 ILE HB H 1.81 0.02 1 228 25 26 ILE HG12 H 0.99 0.02 2 229 25 26 ILE HG13 H 0.99 0.02 2 230 25 26 ILE HG2 H 0.90 0.02 1 231 25 26 ILE HD1 H 0.90 0.02 1 232 25 26 ILE C C 176.4 0.3 1 233 25 26 ILE CA C 63.6 0.3 1 234 25 26 ILE CB C 38.6 0.3 1 235 25 26 ILE CG1 C 28.6 0.3 1 236 25 26 ILE CG2 C 17.7 0.3 1 237 25 26 ILE CD1 C 14.6 0.3 1 238 25 26 ILE N N 122.4 0.3 1 239 26 27 ARG H H 9.07 0.02 1 240 26 27 ARG HA H 4.53 0.02 1 241 26 27 ARG HB2 H 1.82 0.02 2 242 26 27 ARG HB3 H 1.53 0.02 2 243 26 27 ARG C C 176.0 0.3 1 244 26 27 ARG CA C 56.5 0.3 1 245 26 27 ARG CB C 31.4 0.3 1 246 26 27 ARG CD C 43.4 0.3 1 247 26 27 ARG N N 127.6 0.3 1 248 27 28 ASN H H 7.51 0.02 1 249 27 28 ASN HA H 4.93 0.02 1 250 27 28 ASN HB2 H 3.02 0.02 2 251 27 28 ASN HB3 H 2.77 0.02 2 252 27 28 ASN HD21 H 6.84 0.02 1 253 27 28 ASN HD22 H 7.60 0.02 1 254 27 28 ASN C C 174.3 0.3 1 255 27 28 ASN CA C 51.6 0.3 1 256 27 28 ASN CB C 39.0 0.3 1 257 27 28 ASN N N 117.3 0.3 1 258 27 28 ASN ND2 N 111.9 0.3 1 259 28 29 MET H H 8.94 0.02 1 260 28 29 MET HA H 4.19 0.02 1 261 28 29 MET HG2 H 2.72 0.02 2 262 28 29 MET HG3 H 2.50 0.02 2 263 28 29 MET C C 177.3 0.3 1 264 28 29 MET CA C 57.6 0.3 1 265 28 29 MET CB C 31.4 0.3 1 266 28 29 MET CG C 31.9 0.3 1 267 28 29 MET N N 125.7 0.3 1 268 29 30 VAL H H 7.91 0.02 1 269 29 30 VAL HA H 3.52 0.02 1 270 29 30 VAL HB H 2.13 0.02 1 271 29 30 VAL HG1 H 1.06 0.02 1 272 29 30 VAL HG2 H 0.91 0.02 1 273 29 30 VAL C C 178.8 0.3 1 274 29 30 VAL CA C 66.9 0.3 1 275 29 30 VAL CB C 31.5 0.3 1 276 29 30 VAL CG1 C 22.7 0.3 1 277 29 30 VAL CG2 C 21.0 0.3 1 278 29 30 VAL N N 118.6 0.3 1 279 30 31 ALA H H 7.27 0.02 1 280 30 31 ALA HA H 4.13 0.02 1 281 30 31 ALA HB H 1.39 0.02 1 282 30 31 ALA C C 180.3 0.3 1 283 30 31 ALA CA C 54.3 0.3 1 284 30 31 ALA CB C 18.9 0.3 1 285 30 31 ALA N N 120.6 0.3 1 286 31 32 VAL H H 7.64 0.02 1 287 31 32 VAL HA H 3.38 0.02 1 288 31 32 VAL HB H 2.22 0.02 1 289 31 32 VAL HG1 H 1.06 0.02 1 290 31 32 VAL HG2 H 0.84 0.02 1 291 31 32 VAL C C 177.7 0.3 1 292 31 32 VAL CA C 67.7 0.3 1 293 31 32 VAL CB C 30.9 0.3 1 294 31 32 VAL CG1 C 25.4 0.3 1 295 31 32 VAL CG2 C 22.1 0.3 1 296 31 32 VAL N N 117.9 0.3 1 297 32 33 LEU H H 8.45 0.02 1 298 32 33 LEU HA H 3.91 0.02 1 299 32 33 LEU HB2 H 1.93 0.02 2 300 32 33 LEU HB3 H 1.47 0.02 2 301 32 33 LEU HG H 1.21 0.02 1 302 32 33 LEU HD1 H 0.85 0.02 1 303 32 33 LEU HD2 H 0.77 0.02 1 304 32 33 LEU C C 179.9 0.3 1 305 32 33 LEU CA C 58.3 0.3 1 306 32 33 LEU CB C 40.7 0.3 1 307 32 33 LEU CG C 27.0 0.3 1 308 32 33 LEU CD1 C 25.5 0.3 1 309 32 33 LEU CD2 C 23.2 0.3 1 310 32 33 LEU N N 119.9 0.3 1 311 33 34 GLU H H 8.08 0.02 1 312 33 34 GLU HA H 4.06 0.02 1 313 33 34 GLU HB2 H 2.20 0.02 2 314 33 34 GLU HB3 H 2.11 0.02 2 315 33 34 GLU C C 179.8 0.3 1 316 33 34 GLU CA C 59.8 0.3 1 317 33 34 GLU CB C 29.3 0.3 1 318 33 34 GLU CG C 36.9 0.3 1 319 33 34 GLU N N 121.2 0.3 1 320 34 35 VAL H H 8.06 0.02 1 321 34 35 VAL HA H 3.60 0.02 1 322 34 35 VAL HB H 2.51 0.02 1 323 34 35 VAL HG1 H 1.04 0.02 1 324 34 35 VAL HG2 H 0.91 0.02 1 325 34 35 VAL C C 177.9 0.3 1 326 34 35 VAL CA C 67.1 0.3 1 327 34 35 VAL CB C 30.9 0.3 1 328 34 35 VAL CG1 C 23.2 0.3 1 329 34 35 VAL CG2 C 21.6 0.3 1 330 34 35 VAL N N 122.4 0.3 1 331 35 36 ILE H H 8.42 0.02 1 332 35 36 ILE HA H 3.56 0.02 1 333 35 36 ILE HB H 1.98 0.02 1 334 35 36 ILE HG12 H 1.46 0.02 2 335 35 36 ILE HG13 H 1.38 0.02 2 336 35 36 ILE HG2 H 0.71 0.02 1 337 35 36 ILE HD1 H 0.60 0.02 1 338 35 36 ILE C C 177.5 0.3 1 339 35 36 ILE CA C 64.2 0.3 1 340 35 36 ILE CB C 36.3 0.3 1 341 35 36 ILE CG1 C 28.7 0.3 1 342 35 36 ILE CG2 C 17.2 0.3 1 343 35 36 ILE CD1 C 10.6 0.3 1 344 35 36 ILE N N 119.8 0.3 1 345 36 37 SER H H 8.43 0.02 1 346 36 37 SER HA H 4.29 0.02 1 347 36 37 SER HB2 H 4.06 0.02 2 348 36 37 SER HB3 H 3.90 0.02 2 349 36 37 SER C C 177.3 0.3 1 350 36 37 SER CA C 61.9 0.3 1 351 36 37 SER CB C 63.1 0.3 1 352 36 37 SER N N 114.7 0.3 1 353 37 38 SER H H 8.20 0.02 1 354 37 38 SER HA H 4.29 0.02 1 355 37 38 SER HB2 H 4.13 0.02 2 356 37 38 SER HB3 H 3.99 0.02 2 357 37 38 SER C C 176.7 0.3 1 358 37 38 SER CA C 62.5 0.3 1 359 37 38 SER CB C 63.1 0.3 1 360 37 38 SER N N 117.2 0.3 1 361 38 39 LEU H H 8.15 0.02 1 362 38 39 LEU HA H 4.37 0.02 1 363 38 39 LEU HB2 H 2.13 0.02 2 364 38 39 LEU HB3 H 1.72 0.02 2 365 38 39 LEU HD1 H 1.03 0.02 1 366 38 39 LEU HD2 H 1.03 0.02 1 367 38 39 LEU C C 178.7 0.3 1 368 38 39 LEU CA C 57.1 0.3 1 369 38 39 LEU CB C 42.8 0.3 1 370 38 39 LEU CG C 27.1 0.3 1 371 38 39 LEU CD1 C 19.0 0.3 1 372 38 39 LEU CD2 C 22.9 0.3 1 373 38 39 LEU N N 121.6 0.3 1 374 39 40 GLU H H 8.19 0.02 1 375 39 40 GLU HA H 3.90 0.02 1 376 39 40 GLU HB2 H 2.38 0.02 2 377 39 40 GLU HB3 H 1.88 0.02 2 378 39 40 GLU HG2 H 2.61 0.02 2 379 39 40 GLU HG3 H 2.18 0.02 2 380 39 40 GLU C C 178.1 0.3 1 381 39 40 GLU CA C 58.7 0.3 1 382 39 40 GLU CB C 30.3 0.3 1 383 39 40 GLU CG C 36.9 0.3 1 384 39 40 GLU N N 118.6 0.3 1 385 40 41 LYS H H 7.44 0.02 1 386 40 41 LYS HA H 4.23 0.02 1 387 40 41 LYS HG2 H 1.36 0.02 2 388 40 41 LYS HG3 H 1.15 0.02 2 389 40 41 LYS C C 175.8 0.3 1 390 40 41 LYS CA C 56.6 0.3 1 391 40 41 LYS CB C 33.6 0.3 1 392 40 41 LYS CG C 24.9 0.3 1 393 40 41 LYS CD C 29.2 0.3 1 394 40 41 LYS CE C 41.9 0.3 1 395 40 41 LYS N N 116.3 0.3 1 396 41 42 TYR H H 7.73 0.02 1 397 41 42 TYR HA H 4.86 0.02 1 398 41 42 TYR HB2 H 3.20 0.02 2 399 41 42 TYR HB3 H 3.06 0.02 2 400 41 42 TYR HD1 H 7.17 0.02 3 401 41 42 TYR HD2 H 7.17 0.02 3 402 41 42 TYR HE1 H 6.84 0.02 3 403 41 42 TYR HE2 H 6.84 0.02 3 404 41 42 TYR CA C 55.4 0.3 1 405 41 42 TYR CB C 39.6 0.3 1 406 41 42 TYR CD2 C 133.4 0.3 1 407 41 42 TYR CE2 C 117.9 0.3 1 408 41 42 TYR N N 121.4 0.3 1 409 42 43 PRO HA H 4.76 0.02 1 410 42 43 PRO HB2 H 2.11 0.02 2 411 42 43 PRO HB3 H 2.01 0.02 2 412 42 43 PRO HG2 H 1.91 0.02 2 413 42 43 PRO HG3 H 1.85 0.02 2 414 42 43 PRO HD2 H 3.59 0.02 2 415 42 43 PRO HD3 H 3.06 0.02 2 416 42 43 PRO C C 175.8 0.3 1 417 42 43 PRO CA C 62.5 0.3 1 418 42 43 PRO CB C 30.3 0.3 1 419 42 43 PRO CG C 27.6 0.3 1 420 42 43 PRO CD C 50.6 0.3 1 421 43 44 ILE H H 8.20 0.02 1 422 43 44 ILE HA H 4.47 0.02 1 423 43 44 ILE HB H 1.73 0.02 1 424 43 44 ILE HG12 H 1.45 0.02 2 425 43 44 ILE HG13 H 1.32 0.02 2 426 43 44 ILE HG2 H 0.60 0.02 1 427 43 44 ILE HD1 H 0.45 0.02 1 428 43 44 ILE C C 174.3 0.3 1 429 43 44 ILE CA C 60.3 0.3 1 430 43 44 ILE CB C 40.7 0.3 1 431 43 44 ILE CG1 C 28.7 0.3 1 432 43 44 ILE CG2 C 16.6 0.3 1 433 43 44 ILE CD1 C 13.9 0.3 1 434 43 44 ILE N N 124.0 0.3 1 435 44 45 THR H H 7.33 0.02 1 436 44 45 THR HA H 4.50 0.02 1 437 44 45 THR HB H 4.77 0.02 1 438 44 45 THR HG2 H 1.36 0.02 1 439 44 45 THR C C 175.1 0.3 1 440 44 45 THR CA C 59.8 0.3 1 441 44 45 THR CB C 72.3 0.3 1 442 44 45 THR CG2 C 22.1 0.3 1 443 44 45 THR N N 112.2 0.3 1 444 45 46 LYS H H 9.09 0.02 1 445 45 46 LYS HA H 3.74 0.02 1 446 45 46 LYS HB2 H 1.89 0.02 2 447 45 46 LYS HB3 H 1.73 0.02 2 448 45 46 LYS C C 178.2 0.3 1 449 45 46 LYS CA C 60.0 0.3 1 450 45 46 LYS CB C 32.5 0.3 1 451 45 46 LYS CG C 23.2 0.3 1 452 45 46 LYS N N 121.5 0.3 1 453 46 47 GLU H H 9.01 0.02 1 454 46 47 GLU HA H 4.02 0.02 1 455 46 47 GLU HB2 H 2.06 0.02 2 456 46 47 GLU HB3 H 1.92 0.02 2 457 46 47 GLU HG2 H 2.48 0.02 2 458 46 47 GLU HG3 H 2.25 0.02 2 459 46 47 GLU C C 179.0 0.3 1 460 46 47 GLU CA C 60.8 0.3 1 461 46 47 GLU CB C 28.7 0.3 1 462 46 47 GLU CG C 37.3 0.3 1 463 46 47 GLU N N 118.4 0.3 1 464 47 48 ALA H H 7.86 0.02 1 465 47 48 ALA HA H 4.27 0.02 1 466 47 48 ALA HB H 1.42 0.02 1 467 47 48 ALA C C 181.9 0.3 1 468 47 48 ALA CA C 54.9 0.3 1 469 47 48 ALA CB C 18.8 0.3 1 470 47 48 ALA N N 122.3 0.3 1 471 48 49 LEU H H 8.26 0.02 1 472 48 49 LEU HA H 3.58 0.02 1 473 48 49 LEU HB2 H 1.58 0.02 2 474 48 49 LEU HB3 H 1.40 0.02 2 475 48 49 LEU HG H 1.13 0.02 1 476 48 49 LEU HD1 H 0.06 0.02 1 477 48 49 LEU HD2 H -0.10 0.02 1 478 48 49 LEU C C 179.8 0.3 1 479 48 49 LEU CA C 58.7 0.3 1 480 48 49 LEU CB C 41.3 0.3 1 481 48 49 LEU CG C 26.5 0.3 1 482 48 49 LEU CD1 C 24.4 0.3 1 483 48 49 LEU CD2 C 23.7 0.3 2 484 48 49 LEU N N 122.2 0.3 1 485 49 50 GLU H H 8.12 0.02 1 486 49 50 GLU HA H 4.04 0.02 1 487 49 50 GLU C C 178.9 0.3 1 488 49 50 GLU CA C 59.2 0.3 1 489 49 50 GLU CB C 29.2 0.3 1 490 49 50 GLU CG C 36.3 0.3 1 491 49 50 GLU N N 120.4 0.3 1 492 50 51 GLU H H 8.20 0.02 1 493 50 51 GLU HA H 4.05 0.02 1 494 50 51 GLU HB2 H 2.17 0.02 2 495 50 51 GLU HB3 H 2.00 0.02 2 496 50 51 GLU C C 178.8 0.3 1 497 50 51 GLU CA C 59.2 0.3 1 498 50 51 GLU CB C 30.3 0.3 1 499 50 51 GLU CG C 36.3 0.3 1 500 50 51 GLU N N 118.5 0.3 1 501 51 52 THR H H 7.84 0.02 1 502 51 52 THR HA H 4.09 0.02 1 503 51 52 THR HB H 3.95 0.02 1 504 51 52 THR HG2 H 1.16 0.02 1 505 51 52 THR C C 175.4 0.3 1 506 51 52 THR CA C 63.1 0.3 1 507 51 52 THR CB C 71.8 0.3 1 508 51 52 THR CG2 C 21.6 0.3 1 509 51 52 THR N N 104.7 0.3 1 510 52 53 ARG H H 7.68 0.02 1 511 52 53 ARG HA H 4.11 0.02 1 512 52 53 ARG HB2 H 2.10 0.02 2 513 52 53 ARG HB3 H 1.61 0.02 2 514 52 53 ARG C C 177.2 0.3 1 515 52 53 ARG CA C 57.3 0.3 1 516 52 53 ARG CB C 27.5 0.3 1 517 52 53 ARG CD C 43.4 0.3 1 518 52 53 ARG N N 114.4 0.3 1 519 53 54 LEU H H 7.46 0.02 1 520 53 54 LEU HA H 3.81 0.02 1 521 53 54 LEU HB2 H 1.39 0.02 2 522 53 54 LEU HB3 H 1.26 0.02 2 523 53 54 LEU HD1 H 0.85 0.02 1 524 53 54 LEU HD2 H 0.85 0.02 1 525 53 54 LEU C C 178.2 0.3 1 526 53 54 LEU CA C 58.7 0.3 1 527 53 54 LEU CB C 43.4 0.3 1 528 53 54 LEU CG C 29.6 0.3 1 529 53 54 LEU CD1 C 24.3 0.3 1 530 53 54 LEU CD2 C 25.2 0.3 1 531 53 54 LEU N N 117.2 0.3 1 532 54 55 GLY H H 8.65 0.02 1 533 54 55 GLY HA2 H 3.78 0.02 2 534 54 55 GLY HA3 H 3.89 0.02 2 535 54 55 GLY C C 175.5 0.3 1 536 54 55 GLY CA C 47.2 0.3 1 537 54 55 GLY N N 105.9 0.3 1 538 55 56 LYS H H 7.21 0.02 1 539 55 56 LYS HA H 4.13 0.02 1 540 55 56 LYS HG2 H 1.50 0.02 2 541 55 56 LYS HG3 H 1.43 0.02 2 542 55 56 LYS C C 178.3 0.3 1 543 55 56 LYS CA C 59.2 0.3 1 544 55 56 LYS CB C 32.5 0.3 1 545 55 56 LYS CG C 25.3 0.3 1 546 55 56 LYS CD C 29.2 0.3 1 547 55 56 LYS CE C 41.8 0.3 1 548 55 56 LYS N N 123.3 0.3 1 549 56 57 LEU H H 7.90 0.02 1 550 56 57 LEU HA H 4.18 0.02 1 551 56 57 LEU HB2 H 1.83 0.02 2 552 56 57 LEU HB3 H 1.41 0.02 2 553 56 57 LEU HG H 1.61 0.02 1 554 56 57 LEU HD1 H 0.91 0.02 1 555 56 57 LEU HD2 H 0.91 0.02 1 556 56 57 LEU C C 179.6 0.3 1 557 56 57 LEU CA C 57.7 0.3 1 558 56 57 LEU CB C 43.4 0.3 1 559 56 57 LEU CG C 26.5 0.3 1 560 56 57 LEU CD1 C 25.9 0.3 1 561 56 57 LEU CD2 C 23.8 0.3 1 562 56 57 LEU N N 117.7 0.3 1 563 57 58 ILE H H 8.64 0.02 1 564 57 58 ILE HA H 3.70 0.02 1 565 57 58 ILE HB H 2.31 0.02 1 566 57 58 ILE HG12 H 1.64 0.02 2 567 57 58 ILE HG13 H 1.57 0.02 2 568 57 58 ILE HG2 H 0.76 0.02 1 569 57 58 ILE HD1 H 0.68 0.02 1 570 57 58 ILE C C 177.9 0.3 1 571 57 58 ILE CA C 63.1 0.3 1 572 57 58 ILE CB C 35.8 0.3 1 573 57 58 ILE CG1 C 29.2 0.3 1 574 57 58 ILE CG2 C 17.7 0.3 1 575 57 58 ILE CD1 C 10.7 0.3 1 576 57 58 ILE N N 116.6 0.3 1 577 58 59 ASN H H 8.12 0.02 1 578 58 59 ASN HA H 4.37 0.02 1 579 58 59 ASN HB2 H 3.06 0.02 2 580 58 59 ASN HB3 H 2.89 0.02 2 581 58 59 ASN HD21 H 7.31 0.02 1 582 58 59 ASN HD22 H 8.03 0.02 1 583 58 59 ASN C C 176.7 0.3 1 584 58 59 ASN CA C 57.0 0.3 1 585 58 59 ASN CB C 38.5 0.3 1 586 58 59 ASN N N 119.6 0.3 1 587 58 59 ASN ND2 N 116.2 0.3 1 588 59 60 ASP H H 8.49 0.02 1 589 59 60 ASP HA H 4.38 0.02 1 590 59 60 ASP HB2 H 2.95 0.02 2 591 59 60 ASP HB3 H 2.67 0.02 2 592 59 60 ASP C C 179.4 0.3 1 593 59 60 ASP CA C 57.6 0.3 1 594 59 60 ASP CB C 39.6 0.3 1 595 59 60 ASP N N 119.6 0.3 1 596 60 61 VAL H H 7.93 0.02 1 597 60 61 VAL HA H 3.75 0.02 1 598 60 61 VAL HB H 2.20 0.02 1 599 60 61 VAL HG1 H 1.12 0.02 1 600 60 61 VAL HG2 H 0.89 0.02 1 601 60 61 VAL C C 179.0 0.3 1 602 60 61 VAL CA C 65.8 0.3 1 603 60 61 VAL CB C 32.5 0.3 1 604 60 61 VAL CG1 C 24.3 0.3 1 605 60 61 VAL CG2 C 21.0 0.3 1 606 60 61 VAL N N 118.7 0.3 1 607 61 62 ARG H H 8.62 0.02 1 608 61 62 ARG HA H 3.65 0.02 1 609 61 62 ARG HB2 H 2.30 0.02 2 610 61 62 ARG HB3 H 1.72 0.02 2 611 61 62 ARG C C 177.1 0.3 1 612 61 62 ARG CA C 59.2 0.3 1 613 61 62 ARG CB C 29.8 0.3 1 614 61 62 ARG CG C 27.0 0.3 1 615 61 62 ARG CD C 43.4 0.3 1 616 61 62 ARG N N 120.9 0.3 1 617 62 63 LYS H H 7.94 0.02 1 618 62 63 LYS HA H 3.93 0.02 1 619 62 63 LYS C C 177.6 0.3 1 620 62 63 LYS CA C 59.2 0.3 1 621 62 63 LYS CB C 33.0 0.3 1 622 62 63 LYS CG C 25.9 0.3 1 623 62 63 LYS CD C 29.7 0.3 1 624 62 63 LYS CE C 41.8 0.3 1 625 62 63 LYS N N 115.7 0.3 1 626 63 64 LYS H H 7.13 0.02 1 627 63 64 LYS HA H 4.43 0.02 1 628 63 64 LYS HB2 H 1.94 0.02 2 629 63 64 LYS HB3 H 1.80 0.02 2 630 63 64 LYS C C 176.9 0.3 1 631 63 64 LYS CA C 55.4 0.3 1 632 63 64 LYS CB C 34.1 0.3 1 633 63 64 LYS CG C 25.3 0.3 1 634 63 64 LYS CD C 28.7 0.3 1 635 63 64 LYS CE C 42.3 0.3 1 636 63 64 LYS N N 115.3 0.3 1 637 64 65 THR H H 7.25 0.02 1 638 64 65 THR HA H 4.52 0.02 1 639 64 65 THR HB H 4.16 0.02 1 640 64 65 THR HG2 H 1.28 0.02 1 641 64 65 THR C C 173.2 0.3 1 642 64 65 THR CA C 62.0 0.3 1 643 64 65 THR CB C 69.6 0.3 1 644 64 65 THR CG2 C 19.4 0.3 1 645 64 65 THR N N 113.5 0.3 1 646 65 66 LYS H H 8.50 0.02 1 647 65 66 LYS HA H 4.51 0.02 1 648 65 66 LYS HB2 H 2.11 0.02 2 649 65 66 LYS HB3 H 1.69 0.02 2 650 65 66 LYS C C 175.9 0.3 1 651 65 66 LYS CA C 55.4 0.3 1 652 65 66 LYS CB C 32.0 0.3 1 653 65 66 LYS CG C 24.9 0.3 1 654 65 66 LYS CD C 28.7 0.3 1 655 65 66 LYS CE C 42.3 0.3 1 656 65 66 LYS N N 125.7 0.3 1 657 66 67 ASN H H 8.57 0.02 1 658 66 67 ASN HA H 4.70 0.02 1 659 66 67 ASN HB2 H 3.00 0.02 2 660 66 67 ASN HB3 H 2.61 0.02 2 661 66 67 ASN HD21 H 7.25 0.02 1 662 66 67 ASN HD22 H 7.52 0.02 1 663 66 67 ASN C C 174.4 0.3 1 664 66 67 ASN CA C 53.2 0.3 1 665 66 67 ASN CB C 39.0 0.3 1 666 66 67 ASN N N 122.1 0.3 1 667 66 67 ASN ND2 N 112.7 0.3 1 668 67 68 GLU H H 8.85 0.02 1 669 67 68 GLU HA H 3.99 0.02 1 670 67 68 GLU C C 178.5 0.3 1 671 67 68 GLU CA C 59.6 0.3 1 672 67 68 GLU CB C 29.8 0.3 1 673 67 68 GLU CG C 36.6 0.3 1 674 67 68 GLU N N 128.4 0.3 1 675 68 69 GLU H H 8.19 0.02 1 676 68 69 GLU HA H 4.03 0.02 1 677 68 69 GLU HB2 H 2.10 0.02 1 678 68 69 GLU HB3 H 2.10 0.02 1 679 68 69 GLU HG2 H 2.25 0.02 1 680 68 69 GLU HG3 H 2.25 0.02 1 681 68 69 GLU C C 179.0 0.3 1 682 68 69 GLU CA C 59.5 0.3 1 683 68 69 GLU CB C 29.2 0.3 1 684 68 69 GLU CG C 36.3 0.3 1 685 68 69 GLU N N 120.4 0.3 1 686 69 70 LEU H H 8.12 0.02 1 687 69 70 LEU HA H 3.87 0.02 1 688 69 70 LEU HB2 H 1.93 0.02 2 689 69 70 LEU HB3 H 1.45 0.02 2 690 69 70 LEU HD1 H 0.86 0.02 1 691 69 70 LEU HD2 H 0.86 0.02 1 692 69 70 LEU C C 178.5 0.3 1 693 69 70 LEU CA C 58.2 0.3 1 694 69 70 LEU CB C 40.7 0.3 1 695 69 70 LEU CG C 28.3 0.3 1 696 69 70 LEU CD1 C 25.6 0.3 1 697 69 70 LEU CD2 C 24.8 0.3 2 698 69 70 LEU N N 121.3 0.3 1 699 70 71 ALA H H 8.33 0.02 1 700 70 71 ALA HA H 3.74 0.02 1 701 70 71 ALA HB H 1.47 0.02 1 702 70 71 ALA C C 180.1 0.3 1 703 70 71 ALA CA C 56.5 0.3 1 704 70 71 ALA CB C 17.7 0.3 1 705 70 71 ALA N N 121.0 0.3 1 706 71 72 LYS H H 8.15 0.02 1 707 71 72 LYS HA H 3.96 0.02 1 708 71 72 LYS HB2 H 1.96 0.02 2 709 71 72 LYS HB3 H 1.88 0.02 2 710 71 72 LYS C C 179.8 0.3 1 711 71 72 LYS CA C 60.0 0.3 1 712 71 72 LYS CB C 32.6 0.3 1 713 71 72 LYS CG C 25.4 0.3 1 714 71 72 LYS CD C 29.8 0.3 1 715 71 72 LYS CE C 41.6 0.3 1 716 71 72 LYS N N 118.2 0.3 1 717 72 73 ARG H H 8.14 0.02 1 718 72 73 ARG HA H 3.99 0.02 1 719 72 73 ARG HB2 H 1.97 0.02 2 720 72 73 ARG HB3 H 1.72 0.02 2 721 72 73 ARG C C 180.1 0.3 1 722 72 73 ARG CA C 59.4 0.3 1 723 72 73 ARG CB C 31.6 0.3 1 724 72 73 ARG CG C 27.1 0.3 1 725 72 73 ARG CD C 44.8 0.3 1 726 72 73 ARG N N 120.6 0.3 1 727 73 74 ALA H H 8.97 0.02 1 728 73 74 ALA HA H 3.78 0.02 1 729 73 74 ALA HB H 1.26 0.02 1 730 73 74 ALA C C 178.1 0.3 1 731 73 74 ALA CA C 55.1 0.3 1 732 73 74 ALA CB C 17.3 0.3 1 733 73 74 ALA N N 121.7 0.3 1 734 74 75 LYS H H 8.20 0.02 1 735 74 75 LYS HA H 3.74 0.02 1 736 74 75 LYS HB2 H 1.97 0.02 2 737 74 75 LYS HB3 H 1.89 0.02 2 738 74 75 LYS HG2 H 1.43 0.02 2 739 74 75 LYS HG3 H 1.38 0.02 2 740 74 75 LYS C C 178.3 0.3 1 741 74 75 LYS CA C 60.3 0.3 1 742 74 75 LYS CB C 32.5 0.3 1 743 74 75 LYS CG C 25.4 0.3 1 744 74 75 LYS CD C 29.7 0.3 1 745 74 75 LYS CE C 41.7 0.3 1 746 74 75 LYS N N 117.9 0.3 1 747 75 76 LYS H H 7.63 0.02 1 748 75 76 LYS HA H 3.89 0.02 1 749 75 76 LYS C C 179.2 0.3 1 750 75 76 LYS CA C 59.8 0.3 1 751 75 76 LYS CB C 32.4 0.3 1 752 75 76 LYS CG C 25.4 0.3 1 753 75 76 LYS CD C 29.4 0.3 1 754 75 76 LYS CE C 41.8 0.3 1 755 75 76 LYS N N 118.8 0.3 1 756 76 77 LEU H H 7.43 0.02 1 757 76 77 LEU HA H 3.63 0.02 1 758 76 77 LEU HB2 H 1.35 0.02 2 759 76 77 LEU HB3 H 0.80 0.02 2 760 76 77 LEU HD1 H 0.55 0.02 1 761 76 77 LEU HD2 H 0.55 0.02 1 762 76 77 LEU C C 178.2 0.3 1 763 76 77 LEU CA C 57.6 0.3 1 764 76 77 LEU CB C 41.8 0.3 1 765 76 77 LEU CD1 C 25.4 0.3 1 766 76 77 LEU CD2 C 24.5 0.3 2 767 76 77 LEU N N 121.4 0.3 1 768 77 78 LEU H H 7.96 0.02 1 769 77 78 LEU HA H 3.76 0.02 1 770 77 78 LEU HB2 H 1.80 0.02 2 771 77 78 LEU HB3 H 1.41 0.02 2 772 77 78 LEU HG H 1.10 0.02 1 773 77 78 LEU HD1 H 0.81 0.02 1 774 77 78 LEU HD2 H 0.81 0.02 1 775 77 78 LEU C C 180.3 0.3 1 776 77 78 LEU CA C 58.1 0.3 1 777 77 78 LEU CB C 41.2 0.3 1 778 77 78 LEU CG C 28.8 0.3 1 779 77 78 LEU CD1 C 23.7 0.3 1 780 77 78 LEU CD2 C 26.3 0.3 1 781 77 78 LEU N N 117.6 0.3 1 782 78 79 ARG H H 8.11 0.02 1 783 78 79 ARG HA H 4.11 0.02 1 784 78 79 ARG HB2 H 1.90 0.02 1 785 78 79 ARG HB3 H 1.90 0.02 1 786 78 79 ARG HG2 H 1.73 0.02 2 787 78 79 ARG HG3 H 1.65 0.02 2 788 78 79 ARG C C 179.5 0.3 1 789 78 79 ARG CA C 59.2 0.3 1 790 78 79 ARG CB C 29.7 0.3 1 791 78 79 ARG CG C 27.6 0.3 1 792 78 79 ARG CD C 43.4 0.3 1 793 78 79 ARG N N 119.8 0.3 1 794 79 80 SER H H 7.87 0.02 1 795 79 80 SER HA H 4.31 0.02 1 796 79 80 SER HB2 H 4.01 0.02 1 797 79 80 SER HB3 H 4.01 0.02 1 798 79 80 SER C C 177.0 0.3 1 799 79 80 SER CA C 61.5 0.3 1 800 79 80 SER CB C 62.5 0.3 1 801 79 80 SER N N 117.8 0.3 1 802 80 81 TRP H H 8.01 0.02 1 803 80 81 TRP HA H 4.81 0.02 1 804 80 81 TRP HB2 H 3.35 0.02 2 805 80 81 TRP HB3 H 3.22 0.02 2 806 80 81 TRP HD1 H 6.97 0.02 1 807 80 81 TRP HE1 H 10.32 0.02 1 808 80 81 TRP HE3 H 7.36 0.02 1 809 80 81 TRP HZ2 H 7.35 0.02 1 810 80 81 TRP HZ3 H 6.61 0.02 1 811 80 81 TRP HH2 H 6.86 0.02 1 812 80 81 TRP C C 178.2 0.3 1 813 80 81 TRP CA C 56.5 0.3 1 814 80 81 TRP CB C 29.2 0.3 1 815 80 81 TRP CD1 C 123.5 0.3 1 816 80 81 TRP CE3 C 119.9 0.3 1 817 80 81 TRP CZ2 C 123.1 0.3 1 818 80 81 TRP CZ3 C 113.5 0.3 1 819 80 81 TRP CH2 C 120.4 0.3 1 820 80 81 TRP N N 123.3 0.3 1 821 80 81 TRP NE1 N 128.0 0.3 1 822 81 82 GLN H H 8.08 0.02 1 823 81 82 GLN HA H 4.08 0.02 1 824 81 82 GLN HB2 H 2.32 0.02 2 825 81 82 GLN HB3 H 2.18 0.02 2 826 81 82 GLN HG2 H 2.52 0.02 2 827 81 82 GLN HG3 H 2.45 0.02 2 828 81 82 GLN HE21 H 6.84 0.02 1 829 81 82 GLN HE22 H 7.60 0.02 1 830 81 82 GLN C C 177.6 0.3 1 831 81 82 GLN CA C 59.2 0.3 1 832 81 82 GLN CB C 28.2 0.3 1 833 81 82 GLN CG C 34.1 0.3 1 834 81 82 GLN N N 120.4 0.3 1 835 81 82 GLN NE2 N 111.9 0.3 1 836 82 83 LYS H H 7.77 0.02 1 837 82 83 LYS HA H 4.22 0.02 1 838 82 83 LYS HB2 H 1.96 0.02 2 839 82 83 LYS HB3 H 1.89 0.02 2 840 82 83 LYS HG2 H 1.55 0.02 2 841 82 83 LYS HG3 H 1.55 0.02 2 842 82 83 LYS HD2 H 1.72 0.02 2 843 82 83 LYS HD3 H 1.72 0.02 2 844 82 83 LYS HE2 H 2.99 0.02 2 845 82 83 LYS HE3 H 2.99 0.02 2 846 82 83 LYS C C 177.4 0.3 1 847 82 83 LYS CA C 57.6 0.3 1 848 82 83 LYS CB C 32.5 0.3 1 849 82 83 LYS CG C 25.0 0.3 1 850 82 83 LYS CD C 29.2 0.3 1 851 82 83 LYS N N 115.6 0.3 1 852 83 84 LEU H H 7.67 0.02 1 853 83 84 LEU HA H 4.28 0.02 1 854 83 84 LEU HB2 H 1.88 0.02 2 855 83 84 LEU HB3 H 1.49 0.02 2 856 83 84 LEU HG H 1.73 0.02 1 857 83 84 LEU HD1 H 0.87 0.02 2 858 83 84 LEU HD1 H 0.87 0.02 1 859 83 84 LEU HD2 H 0.87 0.02 2 860 83 84 LEU HD2 H 0.87 0.02 1 861 83 84 LEU C C 177.5 0.3 1 862 83 84 LEU CA C 56.0 0.3 1 863 83 84 LEU CB C 42.9 0.3 1 864 83 84 LEU CG C 24.5 0.3 1 865 83 84 LEU CD1 C 25.5 0.3 1 866 83 84 LEU CD2 C 23.4 0.3 1 867 83 84 LEU N N 117.9 0.3 1 868 84 85 ILE H H 7.49 0.02 1 869 84 85 ILE HA H 4.13 0.02 1 870 84 85 ILE HB H 1.93 0.02 1 871 84 85 ILE HG12 H 1.47 0.02 2 872 84 85 ILE HG13 H 1.22 0.02 2 873 84 85 ILE HG2 H 0.90 0.02 1 874 84 85 ILE HD1 H 0.85 0.02 1 875 84 85 ILE C C 175.9 0.3 1 876 84 85 ILE CA C 61.4 0.3 1 877 84 85 ILE CB C 39.6 0.3 1 878 84 85 ILE CG1 C 27.0 0.3 1 879 84 85 ILE CG2 C 18.0 0.3 1 880 84 85 ILE CD1 C 13.4 0.3 1 881 84 85 ILE N N 115.4 0.3 1 882 85 86 GLU H H 8.09 0.02 1 883 85 86 GLU HA H 4.63 0.02 1 884 85 86 GLU HB2 H 1.95 0.02 2 885 85 86 GLU HB3 H 2.05 0.02 2 886 85 86 GLU HG2 H 2.31 0.02 1 887 85 86 GLU HG3 H 2.31 0.02 1 888 85 86 GLU C C 174.2 0.3 1 889 85 86 GLU CA C 54.5 0.3 1 890 85 86 GLU CB C 29.8 0.3 1 891 85 86 GLU N N 124.0 0.3 1 892 86 87 PRO HA H 4.33 0.02 1 893 86 87 PRO HB2 H 1.83 0.02 2 894 86 87 PRO HB3 H 2.27 0.02 2 895 86 87 PRO C C 177.0 0.3 1 896 86 87 PRO CA C 63.6 0.3 1 897 86 87 PRO CB C 32.1 0.3 1 898 86 87 PRO CG C 27.6 0.3 1 899 86 87 PRO CD C 50.6 0.3 1 900 87 88 ALA H H 8.41 0.02 1 901 87 88 ALA HA H 4.24 0.02 1 902 87 88 ALA HB H 1.34 0.02 1 903 87 88 ALA C C 177.0 0.3 1 904 87 88 ALA CA C 52.8 0.3 1 905 87 88 ALA CB C 19.1 0.3 1 906 87 88 ALA N N 123.1 0.3 1 907 88 89 HIS H H 8.19 0.02 1 908 88 89 HIS HA H 4.60 0.02 1 909 88 89 HIS HB2 H 3.12 0.02 2 910 88 89 HIS HB3 H 3.04 0.02 2 911 88 89 HIS HD2 H 7.01 0.02 1 912 88 89 HIS C C 175.2 0.3 1 913 88 89 HIS CA C 56.0 0.3 1 914 88 89 HIS CB C 30.5 0.3 1 915 88 89 HIS CD2 C 119.9 0.3 1 916 88 89 HIS N N 117.7 0.3 1 917 89 90 GLN H H 8.22 0.02 1 918 89 90 GLN HA H 4.25 0.02 1 919 89 90 GLN HB2 H 1.86 0.02 2 920 89 90 GLN HB3 H 2.02 0.02 2 921 89 90 GLN HG2 H 2.37 0.02 2 922 89 90 GLN HG3 H 2.37 0.02 2 923 89 90 GLN C C 175.5 0.3 1 924 89 90 GLN CA C 56.0 0.3 1 925 89 90 GLN CB C 29.4 0.3 1 926 89 90 GLN CG C 33.8 0.3 1 927 89 90 GLN N N 121.4 0.3 1 928 90 91 HIS H H 8.42 0.02 1 929 90 91 HIS HA H 4.60 0.02 1 930 90 91 HIS HB2 H 3.10 0.02 1 931 90 91 HIS HB3 H 3.10 0.02 1 932 90 91 HIS C C 175.0 0.3 1 933 90 91 HIS CA C 56.4 0.3 1 934 90 91 HIS CB C 30.5 0.3 1 935 90 91 HIS N N 120.5 0.3 1 936 91 92 GLU H H 8.36 0.02 1 937 91 92 GLU HA H 4.29 0.02 1 938 91 92 GLU HB2 H 1.91 0.02 2 939 91 92 GLU HB3 H 2.06 0.02 2 940 91 92 GLU HG2 H 2.24 0.02 1 941 91 92 GLU HG3 H 2.24 0.02 1 942 91 92 GLU C C 175.1 0.3 1 943 91 92 GLU CA C 56.4 0.3 1 944 91 92 GLU CB C 30.5 0.3 1 945 91 92 GLU CG C 36.3 0.3 1 946 91 92 GLU N N 123.0 0.3 1 947 92 93 ALA H H 8.01 0.02 1 948 92 93 ALA HA H 4.10 0.02 1 949 92 93 ALA HB H 1.35 0.02 1 950 92 93 ALA C C 170.5 0.3 1 951 92 93 ALA CA C 54.0 0.3 1 952 92 93 ALA CB C 20.1 0.3 1 953 92 93 ALA N N 130.9 0.3 1 stop_ save_