data_11561 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Redox protein (oxidized form) ; _BMRB_accession_number 11561 _BMRB_flat_file_name bmr11561.str _Entry_type original _Submission_date 2014-03-27 _Accession_date 2014-03-27 _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 Inagaki Koya . . 2 Satoh Tadashi . . 3 Kato Koichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 576 "13C chemical shifts" 449 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11562 '1H , 13C and 15N Assigned Chemical Shifts for PDI (reduced form)' stop_ _Original_release_date 2015-05-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H , 13C and 15N Assigned Chemical Shifts for PDI ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Inagaki Koya . . 2 Satoh Tadashi . . 3 Kato Koichi . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "a' domain of Protein Disulfide Isomerase (oxidized form)" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $PDI 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_PDI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDI _Molecular_mass 13124.035 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GPLGSEGPVTVVVAKNYNEI VLDDTKDVLIEFYAPWCGHC KALAPKYEELGALYAKSEFK DRVVIAKVDATANDVPDEIQ GFPTIKLYPAGAKGQPVTYS GSRTVEDLIKFIAENGKYKA A ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 LEU 4 4 GLY 5 5 SER 6 6 GLU 7 7 GLY 8 8 PRO 9 9 VAL 10 10 THR 11 11 VAL 12 12 VAL 13 13 VAL 14 14 ALA 15 15 LYS 16 16 ASN 17 17 TYR 18 18 ASN 19 19 GLU 20 20 ILE 21 21 VAL 22 22 LEU 23 23 ASP 24 24 ASP 25 25 THR 26 26 LYS 27 27 ASP 28 28 VAL 29 29 LEU 30 30 ILE 31 31 GLU 32 32 PHE 33 33 TYR 34 34 ALA 35 35 PRO 36 36 TRP 37 37 CYS 38 38 GLY 39 39 HIS 40 40 CYS 41 41 LYS 42 42 ALA 43 43 LEU 44 44 ALA 45 45 PRO 46 46 LYS 47 47 TYR 48 48 GLU 49 49 GLU 50 50 LEU 51 51 GLY 52 52 ALA 53 53 LEU 54 54 TYR 55 55 ALA 56 56 LYS 57 57 SER 58 58 GLU 59 59 PHE 60 60 LYS 61 61 ASP 62 62 ARG 63 63 VAL 64 64 VAL 65 65 ILE 66 66 ALA 67 67 LYS 68 68 VAL 69 69 ASP 70 70 ALA 71 71 THR 72 72 ALA 73 73 ASN 74 74 ASP 75 75 VAL 76 76 PRO 77 77 ASP 78 78 GLU 79 79 ILE 80 80 GLN 81 81 GLY 82 82 PHE 83 83 PRO 84 84 THR 85 85 ILE 86 86 LYS 87 87 LEU 88 88 TYR 89 89 PRO 90 90 ALA 91 91 GLY 92 92 ALA 93 93 LYS 94 94 GLY 95 95 GLN 96 96 PRO 97 97 VAL 98 98 THR 99 99 TYR 100 100 SER 101 101 GLY 102 102 SER 103 103 ARG 104 104 THR 105 105 VAL 106 106 GLU 107 107 ASP 108 108 LEU 109 109 ILE 110 110 LYS 111 111 PHE 112 112 ILE 113 113 ALA 114 114 GLU 115 115 ASN 116 116 GLY 117 117 LYS 118 118 TYR 119 119 LYS 120 120 ALA 121 121 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11562 PDI 100.00 121 100.00 100.00 8.63e-81 PDB 2DJJ "Solution Structure Of The A' Domain Of Thermophilic Fungal Protein Disulfide Isomerase" 100.00 121 100.00 100.00 8.63e-81 PDB 2KP1 "Solution Structure Of The A' Domain Of Thermophilic Fungal Protein Disulfide Isomerase" 100.00 121 100.00 100.00 8.63e-81 PDB 2RUE "Solution Structure Of The A' Domain Of Thermophilic Fungal Protein Disulfide (oxidized Form, 303k)" 100.00 121 100.00 100.00 8.63e-81 PDB 2RUF "Solution Structure Of The A' Domain Of Thermophilic Fungal Protein Disulfide (reduced Form, 303k)" 100.00 121 100.00 100.00 8.63e-81 PDB 3WT1 "Crystal Structure Of The B'-a' Domain Of Thermophilic Fungal Protein Disulfide Isomerase (reduced Form)" 99.17 247 97.50 97.50 3.65e-76 PDB 3WT2 "Crystal Structure Of The B'-a' Domain Of Thermophilic Fungal Protein Disulfide Isomerase (oxidized Form)" 99.17 247 97.50 97.50 3.65e-76 PDB 5CRW "Crystal Structure Of The B'-a' Domain Of Oxidized Protein Disulfide Isomerase Complexed With Alpha-synuclein Peptide (31-41)" 99.17 247 97.50 97.50 3.65e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDI 'Soft-rot fungus' 34413 Eukaryota Fungi Humicola isolens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PDI 'recombinant technology' . Escherichia coli BL21 DE3 pGEX6P-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDI 0.1 mM [U-15N] 'sodium phosphate' 10 mM 'natural abundance' 'potassium chloride' 100 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 _Isotopic_labeling $PDI 0.1 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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 refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer JEOL _Model ECA _Field_strength 920 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '10MM SODIUM PHOSPHATE,100MM POTASSIUM CHLORIDE' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.16 . M pH 6.0 . pH pressure 1 . atm temperature 303 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aliphatic' '2D 1H-1H NOESY' 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 2 PRO HD2 H 3.603 0.05 2 2 2 2 PRO HD3 H 3.578 0.05 2 3 2 2 PRO CD C 49.708 0.05 1 4 3 3 LEU HA H 4.385 0.05 1 5 3 3 LEU HB2 H 1.951 0.05 2 6 3 3 LEU HB3 H 2.102 0.05 2 7 3 3 LEU C C 176.353 0.05 1 8 4 4 GLY H H 8.223 0.05 1 9 4 4 GLY HA3 H 4.159 0.05 2 10 4 4 GLY C C 174.193 0.05 1 11 4 4 GLY N N 109.969 0.05 1 12 5 5 SER H H 8.143 0.05 1 13 5 5 SER HA H 4.949 0.05 1 14 5 5 SER C C 178.25 0.05 1 15 5 5 SER N N 115.604 0.05 1 16 6 6 GLU H H 8.611 0.05 1 17 6 6 GLU HA H 4.385 0.05 1 18 6 6 GLU HB2 H 1.276 0.05 2 19 6 6 GLU HB3 H 1.365 0.05 2 20 6 6 GLU C C 178.202 0.05 1 21 6 6 GLU CA C 56.701 0.05 1 22 6 6 GLU CB C 30.007 0.05 1 23 6 6 GLU N N 122.829 0.05 1 24 7 7 GLY H H 8.479 0.05 1 25 7 7 GLY HA2 H 4.064 0.05 2 26 7 7 GLY HA3 H 4.077 0.05 2 27 7 7 GLY C C 174.543 0.05 1 28 7 7 GLY CA C 45.314 0.05 1 29 7 7 GLY N N 110.289 0.05 1 30 8 8 PRO HA H 4.395 0.05 1 31 8 8 PRO HB2 H 2.082 0.05 2 32 8 8 PRO HB3 H 1.783 0.05 2 33 8 8 PRO HG2 H 1.801 0.05 2 34 8 8 PRO CA C 64.207 0.05 1 35 8 8 PRO CB C 32.053 0.05 1 36 8 8 PRO CG C 29.181 0.05 1 37 8 8 PRO CD C 50.359 0.05 1 38 9 9 VAL H H 7.756 0.05 1 39 9 9 VAL HA H 4.33 0.05 1 40 9 9 VAL HB H 2.03 0.05 1 41 9 9 VAL HG2 H 0.744 0.05 2 42 9 9 VAL C C 175.942 0.05 1 43 9 9 VAL CA C 61.426 0.05 1 44 9 9 VAL CB C 31.991 0.05 1 45 9 9 VAL CG2 C 22.023 0.05 2 46 9 9 VAL N N 119.008 0.05 1 47 10 10 THR H H 9.244 0.05 1 48 10 10 THR HA H 4.251 0.05 1 49 10 10 THR HB H 3.758 0.05 1 50 10 10 THR HG2 H 1.143 0.05 1 51 10 10 THR C C 177.274 0.05 1 52 10 10 THR CA C 64.06 0.05 1 53 10 10 THR CB C 69.934 0.05 1 54 10 10 THR CG2 C 21.859 0.05 1 55 10 10 THR N N 127.592 0.05 1 56 11 11 VAL H H 8.964 0.05 1 57 11 11 VAL HA H 4.085 0.05 1 58 11 11 VAL HB H 1.972 0.05 1 59 11 11 VAL HG1 H 1.135 0.05 2 60 11 11 VAL HG2 H 1.034 0.05 2 61 11 11 VAL C C 174.992 0.05 1 62 11 11 VAL CA C 63.693 0.05 1 63 11 11 VAL CB C 32.351 0.05 1 64 11 11 VAL CG1 C 24.175 0.05 2 65 11 11 VAL CG2 C 22.039 0.05 2 66 11 11 VAL N N 130.444 0.05 1 67 12 12 VAL H H 8.933 0.05 1 68 12 12 VAL HA H 4.515 0.05 1 69 12 12 VAL HB H 1.603 0.05 1 70 12 12 VAL HG1 H 0.892 0.05 2 71 12 12 VAL HG2 H 0.838 0.05 2 72 12 12 VAL C C 173.691 0.05 1 73 12 12 VAL CA C 61.002 0.05 1 74 12 12 VAL CB C 33.215 0.05 1 75 12 12 VAL CG1 C 22.777 0.05 2 76 12 12 VAL CG2 C 21.631 0.05 2 77 12 12 VAL N N 131.204 0.05 1 78 13 13 VAL H H 9.167 0.05 1 79 13 13 VAL HA H 4.375 0.05 1 80 13 13 VAL HB H 2.527 0.05 1 81 13 13 VAL HG1 H 0.918 0.05 2 82 13 13 VAL HG2 H 0.774 0.05 2 83 13 13 VAL C C 175.934 0.05 1 84 13 13 VAL CA C 58.449 0.05 1 85 13 13 VAL CB C 35.161 0.05 1 86 13 13 VAL CG1 C 22.588 0.05 2 87 13 13 VAL CG2 C 18.715 0.05 2 88 13 13 VAL N N 119.277 0.05 1 89 14 14 ALA H H 8.306 0.05 1 90 14 14 ALA HA H 4.011 0.05 1 91 14 14 ALA HB H 1.625 0.05 1 92 14 14 ALA C C 180.967 0.05 1 93 14 14 ALA CA C 56.433 0.05 1 94 14 14 ALA CB C 18.582 0.05 1 95 14 14 ALA N N 122.756 0.05 1 96 15 15 LYS H H 8.257 0.05 1 97 15 15 LYS HA H 4.242 0.05 1 98 15 15 LYS HB2 H 2.142 0.05 2 99 15 15 LYS HB3 H 1.807 0.05 2 100 15 15 LYS HG3 H 1.907 0.05 2 101 15 15 LYS C C 176.553 0.05 1 102 15 15 LYS CA C 58.263 0.05 1 103 15 15 LYS CB C 32.756 0.05 1 104 15 15 LYS CG C 26.007 0.05 1 105 15 15 LYS N N 112.03 0.05 1 106 16 16 ASN H H 7.444 0.05 1 107 16 16 ASN HA H 5.219 0.05 1 108 16 16 ASN HB2 H 2.636 0.05 2 109 16 16 ASN HB3 H 3.307 0.05 2 110 16 16 ASN HD21 H 6.501 0.05 2 111 16 16 ASN HD22 H 7.503 0.05 2 112 16 16 ASN C C 177.279 0.05 1 113 16 16 ASN CA C 51.839 0.05 1 114 16 16 ASN CB C 38.884 0.05 1 115 16 16 ASN N N 114.714 0.05 1 116 16 16 ASN ND2 N 106.068 0.05 1 117 17 17 TYR H H 7.415 0.05 1 118 17 17 TYR HA H 3.788 0.05 1 119 17 17 TYR HB2 H 2.874 0.05 2 120 17 17 TYR HB3 H 3.101 0.05 2 121 17 17 TYR HD1 H 6.913 0.05 3 122 17 17 TYR HE1 H 6.64 0.05 3 123 17 17 TYR CA C 62.799 0.05 1 124 17 17 TYR CB C 38.882 0.05 1 125 17 17 TYR CD1 C 133.128 0.05 3 126 17 17 TYR CE1 C 118.972 0.05 3 127 17 17 TYR N N 120.548 0.05 1 128 18 18 ASN H H 9.011 0.05 1 129 18 18 ASN HA H 4.138 0.05 1 130 18 18 ASN HB2 H 2.916 0.05 2 131 18 18 ASN HB3 H 2.814 0.05 2 132 18 18 ASN HD21 H 7.515 0.05 2 133 18 18 ASN HD22 H 6.705 0.05 2 134 18 18 ASN C C 177.303 0.05 1 135 18 18 ASN CA C 56.512 0.05 1 136 18 18 ASN CB C 36.96 0.05 1 137 19 19 GLU H H 8.005 0.05 1 138 19 19 GLU HA H 3.878 0.05 1 139 19 19 GLU HB2 H 2.148 0.05 2 140 19 19 GLU HB3 H 2.005 0.05 2 141 19 19 GLU HG3 H 2.409 0.05 2 142 19 19 GLU C C 176.867 0.05 1 143 19 19 GLU CA C 58.718 0.05 1 144 19 19 GLU CB C 29.973 0.05 1 145 19 19 GLU N N 118.843 0.05 1 146 20 20 ILE H H 7.776 0.05 1 147 20 20 ILE HA H 4.145 0.05 1 148 20 20 ILE HB H 1.569 0.05 1 149 20 20 ILE HG12 H 1.335 0.05 2 150 20 20 ILE HG13 H 1.464 0.05 2 151 20 20 ILE HG2 H 0.593 0.05 1 152 20 20 ILE HD1 H 0.737 0.05 1 153 20 20 ILE C C 176.834 0.05 1 154 20 20 ILE CA C 61.698 0.05 1 155 20 20 ILE CB C 38.416 0.05 1 156 20 20 ILE CG1 C 11.314 0.05 1 157 20 20 ILE CG2 C 27.828 0.05 1 158 20 20 ILE CD1 C 16.599 0.05 1 159 20 20 ILE N N 115.495 0.05 1 160 21 21 VAL H H 8.398 0.05 1 161 21 21 VAL HA H 3.216 0.05 1 162 21 21 VAL HB H 0.974 0.05 1 163 21 21 VAL HG1 H 0.207 0.05 1 164 21 21 VAL HG2 H -0.083 0.05 1 165 21 21 VAL C C 177.26 0.05 1 166 21 21 VAL CA C 66.275 0.05 1 167 21 21 VAL CB C 31.191 0.05 1 168 21 21 VAL CG1 C 23.616 0.05 1 169 21 21 VAL CG2 C 20.844 0.05 1 170 21 21 VAL N N 117.175 0.05 1 171 22 22 LEU H H 6.816 0.05 1 172 22 22 LEU HA H 4.127 0.05 1 173 22 22 LEU HB2 H 2.175 0.05 2 174 22 22 LEU HB3 H 1.681 0.05 2 175 22 22 LEU HG H 1.408 0.05 1 176 22 22 LEU HD1 H 1.006 0.05 2 177 22 22 LEU HD2 H 0.691 0.05 2 178 22 22 LEU C C 174.971 0.05 1 179 22 22 LEU CA C 53.473 0.05 1 180 22 22 LEU CB C 38.476 0.05 1 181 22 22 LEU CG C 25.275 0.05 1 182 22 22 LEU CD1 C 28.191 0.05 2 183 22 22 LEU CD2 C 27.095 0.05 2 184 22 22 LEU N N 114.895 0.05 1 185 23 23 ASP H H 6.196 0.05 1 186 23 23 ASP HA H 4.404 0.05 1 187 23 23 ASP HB2 H 2.889 0.05 2 188 23 23 ASP HB3 H 2.714 0.05 2 189 23 23 ASP C C 172.973 0.05 1 190 23 23 ASP CA C 53.964 0.05 1 191 23 23 ASP CB C 40.408 0.05 1 192 23 23 ASP N N 116.755 0.05 1 193 24 24 ASP H H 8.727 0.05 1 194 24 24 ASP HA H 4.775 0.05 1 195 24 24 ASP HB2 H 2.66 0.05 2 196 24 24 ASP HB3 H 2.719 0.05 2 197 24 24 ASP C C 176.276 0.05 1 198 24 24 ASP CA C 56.147 0.05 1 199 24 24 ASP CB C 40.744 0.05 1 200 24 24 ASP N N 129.715 0.05 1 201 25 25 THR H H 8.606 0.05 1 202 25 25 THR HA H 4.479 0.05 1 203 25 25 THR HB H 4.459 0.05 1 204 25 25 THR HG2 H 1.288 0.05 1 205 25 25 THR C C 175.899 0.05 1 206 25 25 THR CA C 62.289 0.05 1 207 25 25 THR CB C 70.049 0.05 1 208 25 25 THR CG2 C 21.188 0.05 1 209 25 25 THR N N 106.769 0.05 1 210 26 26 LYS H H 7.795 0.05 1 211 26 26 LYS HA H 5.22 0.05 1 212 26 26 LYS HB3 H 1.375 0.05 2 213 26 26 LYS HG3 H 1.106 0.05 2 214 26 26 LYS C C 176.395 0.05 1 215 26 26 LYS CA C 54.831 0.05 1 216 26 26 LYS CB C 36.36 0.05 1 217 26 26 LYS N N 121.494 0.05 1 218 27 27 ASP H H 8.923 0.05 1 219 27 27 ASP HA H 4.975 0.05 1 220 27 27 ASP HB2 H 2.908 0.05 2 221 27 27 ASP HB3 H 2.294 0.05 2 222 27 27 ASP C C 174.715 0.05 1 223 27 27 ASP CA C 54.795 0.05 1 224 27 27 ASP CB C 42.776 0.05 1 225 27 27 ASP N N 124.736 0.05 1 226 28 28 VAL H H 7.653 0.05 1 227 28 28 VAL HA H 3.807 0.05 1 228 28 28 VAL HB H 2.123 0.05 1 229 28 28 VAL HG1 H 0.997 0.05 2 230 28 28 VAL HG2 H 0.673 0.05 2 231 28 28 VAL C C 173.786 0.05 1 232 28 28 VAL CA C 60.969 0.05 1 233 28 28 VAL CB C 34.172 0.05 1 234 28 28 VAL CG1 C 19.739 0.05 2 235 28 28 VAL CG2 C 20.244 0.05 2 236 28 28 VAL N N 122.271 0.05 1 237 29 29 LEU H H 9.3 0.05 1 238 29 29 LEU HA H 5.216 0.05 1 239 29 29 LEU HB2 H 2.257 0.05 2 240 29 29 LEU HB3 H 0.991 0.05 2 241 29 29 LEU HG H 1.851 0.05 1 242 29 29 LEU HD1 H 1.174 0.05 2 243 29 29 LEU HD2 H 0.951 0.05 2 244 29 29 LEU C C 173.379 0.05 1 245 29 29 LEU CA C 53.341 0.05 1 246 29 29 LEU CB C 44.405 0.05 1 247 29 29 LEU CG C 24.844 0.05 1 248 29 29 LEU CD2 C 24.906 0.05 2 249 29 29 LEU N N 133.366 0.05 1 250 30 30 ILE H H 9.78 0.05 1 251 30 30 ILE HA H 5.057 0.05 1 252 30 30 ILE HB H 1.305 0.05 1 253 30 30 ILE HG12 H 0.265 0.05 2 254 30 30 ILE HG13 H 0.625 0.05 2 255 30 30 ILE HG2 H 1.17 0.05 1 256 30 30 ILE C C 171.669 0.05 1 257 30 30 ILE CA C 57.04 0.05 1 258 30 30 ILE CB C 42.881 0.05 1 259 30 30 ILE CG1 C 15.337 0.05 1 260 30 30 ILE CG2 C 28.471 0.05 1 261 30 30 ILE CD1 C 15.878 0.05 1 262 30 30 ILE N N 125.183 0.05 1 263 31 31 GLU H H 7.998 0.05 1 264 31 31 GLU HA H 4.996 0.05 1 265 31 31 GLU HB2 H 1.777 0.05 2 266 31 31 GLU HB3 H 1.878 0.05 2 267 31 31 GLU CA C 53.336 0.05 1 268 31 31 GLU CB C 29.159 0.05 1 269 31 31 GLU N N 127.723 0.05 1 270 32 32 PHE H H 9.946 0.05 1 271 32 32 PHE HA H 5.347 0.05 1 272 32 32 PHE HB2 H 3.369 0.05 2 273 32 32 PHE HB3 H 2.943 0.05 2 274 32 32 PHE HD2 H 7.27 0.05 3 275 32 32 PHE HZ H 7.617 0.05 1 276 32 32 PHE C C 175.169 0.05 1 277 32 32 PHE CA C 56.065 0.05 1 278 32 32 PHE CB C 39.704 0.05 1 279 32 32 PHE CD2 C 132.868 0.05 3 280 32 32 PHE CZ C 131.031 0.05 1 281 32 32 PHE N N 128.454 0.05 1 282 33 33 TYR H H 8.906 0.05 1 283 33 33 TYR HA H 5.12 0.05 1 284 33 33 TYR HB2 H 2.946 0.05 2 285 33 33 TYR HB3 H 2.676 0.05 2 286 33 33 TYR HD2 H 6.593 0.05 3 287 33 33 TYR HE2 H 6.404 0.05 3 288 33 33 TYR C C 169.542 0.05 1 289 33 33 TYR CA C 55.22 0.05 1 290 33 33 TYR CB C 41.903 0.05 1 291 33 33 TYR CD2 C 133.232 0.05 3 292 33 33 TYR CE2 C 117.289 0.05 3 293 34 34 ALA HA H 4.23 0.05 1 294 34 34 ALA HB H -0.545 0.05 1 295 34 34 ALA CA C 48.012 0.05 1 296 34 34 ALA CB C 20.749 0.05 1 297 35 35 PRO HA H 4.34 0.05 1 298 35 35 PRO HB2 H 2.015 0.05 2 299 35 35 PRO HB3 H 2.398 0.05 2 300 35 35 PRO HG2 H 2.042 0.05 2 301 35 35 PRO HD2 H 3.12 0.05 2 302 35 35 PRO HD3 H 3.553 0.05 2 303 35 35 PRO CA C 64.77 0.05 1 304 35 35 PRO CB C 31.816 0.05 1 305 35 35 PRO CG C 51.028 0.05 1 306 36 36 TRP HA H 4.705 0.05 1 307 36 36 TRP HB2 H 3.644 0.05 2 308 36 36 TRP HB3 H 3.251 0.05 2 309 36 36 TRP HE1 H 10.411 0.05 1 310 36 36 TRP HE3 H 7.289 0.05 1 311 36 36 TRP HZ2 H 7.545 0.05 1 312 36 36 TRP HZ3 H 7.465 0.05 1 313 36 36 TRP HH2 H 7.407 0.05 1 314 36 36 TRP C C 178.208 0.05 1 315 36 36 TRP CB C 28.234 0.05 1 316 36 36 TRP CE3 C 122.494 0.05 1 317 36 36 TRP CZ2 C 115.063 0.05 1 318 36 36 TRP CZ3 C 120.709 0.05 1 319 36 36 TRP CH2 C 125.792 0.05 1 320 36 36 TRP NE1 N 131.026 0.05 1 321 37 37 CYS H H 8.684 0.05 1 322 37 37 CYS HA H 4.352 0.05 1 323 37 37 CYS HB2 H 3.266 0.05 2 324 37 37 CYS HB3 H 3.549 0.05 2 325 37 37 CYS C C 176.409 0.05 1 326 37 37 CYS CA C 61.828 0.05 1 327 37 37 CYS CB C 44.865 0.05 1 328 37 37 CYS N N 116.481 0.05 1 329 38 38 GLY H H 6.076 0.05 1 330 38 38 GLY HA2 H 4.179 0.05 2 331 38 38 GLY HA3 H 3.92 0.05 2 332 38 38 GLY CA C 48.205 0.05 1 333 38 38 GLY N N 116.999 0.05 1 334 39 39 HIS HA H 4.668 0.05 1 335 39 39 HIS HB2 H 3.154 0.05 2 336 39 39 HIS HB3 H 3.11 0.05 2 337 39 39 HIS HD2 H 7.217 0.05 1 338 39 39 HIS HE1 H 7.883 0.05 1 339 39 39 HIS CA C 58.67 0.05 1 340 39 39 HIS CB C 30.842 0.05 1 341 39 39 HIS CD2 C 118.802 0.05 1 342 39 39 HIS CE1 C 139.219 0.05 1 343 40 40 CYS HA H 4.26 0.05 1 344 40 40 CYS HB2 H 2.976 0.05 2 345 40 40 CYS HB3 H 4.177 0.05 2 346 40 40 CYS CA C 63.571 0.05 1 347 40 40 CYS CB C 33.644 0.05 1 348 41 41 LYS H H 8.024 0.05 1 349 41 41 LYS HA H 4.09 0.05 1 350 41 41 LYS HB2 H 1.486 0.05 2 351 41 41 LYS HB3 H 2.044 0.05 2 352 41 41 LYS HG2 H 1.598 0.05 2 353 41 41 LYS HG3 H 1.421 0.05 2 354 41 41 LYS C C 178.638 0.05 1 355 41 41 LYS CA C 59.647 0.05 1 356 41 41 LYS CG C 24.888 0.05 1 357 41 41 LYS N N 123.914 0.05 1 358 42 42 ALA H H 7.624 0.05 1 359 42 42 ALA HA H 4.221 0.05 1 360 42 42 ALA HB H 1.562 0.05 1 361 42 42 ALA C C 179.026 0.05 1 362 42 42 ALA CA C 54.238 0.05 1 363 42 42 ALA CB C 18.39 0.05 1 364 42 42 ALA N N 119.935 0.05 1 365 43 43 LEU H H 7.274 0.05 1 366 43 43 LEU HA H 4.352 0.05 1 367 43 43 LEU HB2 H 1.681 0.05 2 368 43 43 LEU HB3 H 1.79 0.05 2 369 43 43 LEU HG H 0.753 0.05 1 370 43 43 LEU HD1 H 1.012 0.05 2 371 43 43 LEU HD2 H 0.829 0.05 2 372 43 43 LEU C C 177.257 0.05 1 373 43 43 LEU CA C 55.58 0.05 1 374 43 43 LEU CB C 43.007 0.05 1 375 43 43 LEU CG C 26.373 0.05 1 376 43 43 LEU CD1 C 23.316 0.05 2 377 43 43 LEU CD2 C 23.017 0.05 2 378 43 43 LEU N N 116.028 0.05 1 379 44 44 ALA H H 7.333 0.05 1 380 44 44 ALA HA H 4.192 0.05 1 381 44 44 ALA HB H 1.468 0.05 1 382 44 44 ALA C C 176.142 0.05 1 383 44 44 ALA CA C 57.53 0.05 1 384 44 44 ALA CB C 15.509 0.05 1 385 44 44 ALA N N 121.093 0.05 1 386 45 45 PRO HA H 4.453 0.05 1 387 45 45 PRO HB2 H 1.936 0.05 2 388 45 45 PRO HB3 H 2.386 0.05 2 389 45 45 PRO HG2 H 2.06 0.05 2 390 45 45 PRO HD2 H 3.866 0.05 2 391 45 45 PRO HD3 H 3.738 0.05 2 392 45 45 PRO C C 180.325 0.05 1 393 45 45 PRO CA C 65.95 0.05 1 394 45 45 PRO CB C 31.064 0.05 1 395 45 45 PRO CG C 27.694 0.05 1 396 45 45 PRO CD C 50.043 0.05 1 397 46 46 LYS H H 7.157 0.05 1 398 46 46 LYS HA H 4.213 0.05 1 399 46 46 LYS HB2 H 1.763 0.05 2 400 46 46 LYS HB3 H 2.155 0.05 2 401 46 46 LYS HG2 H 1.703 0.05 2 402 46 46 LYS HG3 H 1.625 0.05 2 403 46 46 LYS C C 177.216 0.05 1 404 46 46 LYS CA C 58.06 0.05 1 405 46 46 LYS CB C 31.926 0.05 1 406 46 46 LYS CG C 25.585 0.05 1 407 46 46 LYS N N 118.223 0.05 1 408 47 47 TYR H H 8.492 0.05 1 409 47 47 TYR HA H 4.732 0.05 1 410 47 47 TYR HB2 H 2.494 0.05 2 411 47 47 TYR HB3 H 2.622 0.05 2 412 47 47 TYR HD1 H 6.336 0.05 3 413 47 47 TYR HD2 H 6.681 0.05 3 414 47 47 TYR C C 175.004 0.05 1 415 47 47 TYR CA C 52.099 0.05 1 416 47 47 TYR CB C 40.216 0.05 1 417 47 47 TYR CD2 C 131.635 0.05 3 418 47 47 TYR CE2 C 117.891 0.05 3 419 47 47 TYR N N 123.662 0.05 1 420 48 48 GLU H H 8.023 0.05 1 421 48 48 GLU HA H 4.44 0.05 1 422 48 48 GLU HB2 H 2.095 0.05 2 423 48 48 GLU HB3 H 1.871 0.05 2 424 48 48 GLU HG3 H 2.34 0.05 2 425 48 48 GLU C C 178.898 0.05 1 426 48 48 GLU CA C 57.539 0.05 1 427 48 48 GLU CB C 28.502 0.05 1 428 48 48 GLU N N 116.606 0.05 1 429 49 49 GLU H H 7.501 0.05 1 430 49 49 GLU HA H 3.999 0.05 1 431 49 49 GLU HB2 H 2.27 0.05 2 432 49 49 GLU HB3 H 2.196 0.05 2 433 49 49 GLU HG3 H 2.469 0.19 2 434 49 49 GLU C C 178.677 0.05 1 435 49 49 GLU CA C 59.623 0.05 1 436 49 49 GLU CB C 29.256 0.05 1 437 49 49 GLU CG C 36.186 0.05 1 438 49 49 GLU N N 121.179 0.05 1 439 50 50 LEU H H 8.028 0.05 1 440 50 50 LEU HA H 3.981 0.05 1 441 50 50 LEU HB2 H 2.161 0.05 2 442 50 50 LEU HB3 H 1.378 0.05 2 443 50 50 LEU HG H 1.663 0.05 1 444 50 50 LEU HD1 H 1.124 0.05 2 445 50 50 LEU HD2 H 0.674 0.05 2 446 50 50 LEU C C 178.187 0.05 1 447 50 50 LEU CA C 58.006 0.05 1 448 50 50 LEU CB C 42.423 0.05 1 449 50 50 LEU CG C 28.786 0.05 1 450 50 50 LEU CD2 C 23.788 0.05 2 451 50 50 LEU N N 121.215 0.05 1 452 51 51 GLY H H 8.121 0.05 1 453 51 51 GLY HA2 H 3.717 0.05 2 454 51 51 GLY HA3 H 3.457 0.05 2 455 51 51 GLY C C 175.962 0.05 1 456 51 51 GLY CA C 47.231 0.05 1 457 51 51 GLY N N 104.299 0.05 1 458 52 52 ALA H H 8.531 0.05 1 459 52 52 ALA HA H 4.038 0.05 1 460 52 52 ALA HB H 1.514 0.05 1 461 52 52 ALA C C 179.931 0.05 1 462 52 52 ALA CA C 54.955 0.05 1 463 52 52 ALA CB C 18.14 0.05 1 464 52 52 ALA N N 125.646 0.05 1 465 53 53 LEU H H 8.206 0.05 1 466 53 53 LEU HA H 3.964 0.05 1 467 53 53 LEU HB2 H 1.853 0.05 2 468 53 53 LEU HB3 H 1.525 0.05 2 469 53 53 LEU HG H 1.674 0.05 1 470 53 53 LEU HD2 H 0.75 0.05 2 471 53 53 LEU C C 180.798 0.05 1 472 53 53 LEU CA C 58.153 0.05 1 473 53 53 LEU CB C 41.57 0.05 1 474 53 53 LEU CG C 27.08 0.05 1 475 53 53 LEU CD2 C 25.826 0.05 2 476 53 53 LEU N N 119.87 0.05 1 477 54 54 TYR H H 7.804 0.05 1 478 54 54 TYR HA H 4.045 0.05 1 479 54 54 TYR HB2 H 2.681 0.05 2 480 54 54 TYR HB3 H 2.965 0.05 2 481 54 54 TYR HD2 H 6.991 0.05 3 482 54 54 TYR HE2 H 6.452 0.05 3 483 54 54 TYR C C 179.483 0.05 1 484 54 54 TYR CA C 63.796 0.05 1 485 54 54 TYR CB C 37.765 0.05 1 486 54 54 TYR CD2 C 132.043 0.05 3 487 54 54 TYR CE2 C 117.727 0.05 3 488 54 54 TYR N N 116.998 0.05 1 489 55 55 ALA H H 8.163 0.05 1 490 55 55 ALA HA H 4.339 0.05 1 491 55 55 ALA HB H 1.585 0.05 1 492 55 55 ALA C C 177.877 0.05 1 493 55 55 ALA CA C 54.622 0.05 1 494 55 55 ALA CB C 18.344 0.05 1 495 55 55 ALA N N 121.95 0.05 1 496 56 56 LYS H H 7.13 0.05 1 497 56 56 LYS HA H 4.572 0.05 1 498 56 56 LYS HB2 H 1.948 0.05 2 499 56 56 LYS HB3 H 1.886 0.05 2 500 56 56 LYS HG3 H 1.573 0.05 2 501 56 56 LYS C C 175.859 0.05 1 502 56 56 LYS CA C 55.253 0.05 1 503 56 56 LYS CB C 32.941 0.05 1 504 56 56 LYS CG C 23.297 0.05 1 505 56 56 LYS N N 113.911 0.05 1 506 57 57 SER H H 7.627 0.05 1 507 57 57 SER HA H 4.677 0.05 1 508 57 57 SER HB2 H 4.25 0.05 2 509 57 57 SER HB3 H 4.285 0.05 2 510 57 57 SER C C 175.515 0.05 1 511 57 57 SER CA C 55.723 0.05 1 512 57 57 SER CB C 66.683 0.05 1 513 57 57 SER N N 117.659 0.05 1 514 58 58 GLU H H 9.295 0.05 1 515 58 58 GLU HA H 4.189 0.05 1 516 58 58 GLU HB2 H 1.668 0.05 2 517 58 58 GLU HB3 H 1.776 0.05 2 518 58 58 GLU C C 176.272 0.05 1 519 58 58 GLU CA C 57.208 0.05 1 520 58 58 GLU CB C 29.153 0.05 1 521 58 58 GLU N N 119.827 0.05 1 522 59 59 PHE H H 8.296 0.05 1 523 59 59 PHE HA H 4.545 0.05 1 524 59 59 PHE HB2 H 3.513 0.05 2 525 59 59 PHE HB3 H 2.859 0.05 2 526 59 59 PHE HD2 H 7.478 0.05 3 527 59 59 PHE HE2 H 7.05 0.05 3 528 59 59 PHE C C 175.543 0.05 1 529 59 59 PHE CA C 57.817 0.05 1 530 59 59 PHE CB C 39.399 0.05 1 531 59 59 PHE CD2 C 132.442 0.05 3 532 59 59 PHE CE2 C 131.278 0.05 3 533 59 59 PHE N N 117.568 0.05 1 534 60 60 LYS H H 7.386 0.05 1 535 60 60 LYS HA H 4.367 0.05 1 536 60 60 LYS HB3 H 2.229 0.05 2 537 60 60 LYS HG2 H 1.363 0.05 2 538 60 60 LYS HG3 H 1.464 0.05 2 539 60 60 LYS C C 175.566 0.05 1 540 60 60 LYS CA C 58.687 0.05 1 541 60 60 LYS CB C 31.839 0.05 1 542 60 60 LYS CG C 23.038 0.05 1 543 60 60 LYS N N 120.94 0.05 1 544 61 61 ASP H H 8.516 0.05 1 545 61 61 ASP HA H 4.683 0.05 1 546 61 61 ASP HB3 H 2.7 0.05 2 547 61 61 ASP C C 175.586 0.05 1 548 61 61 ASP CA C 54.138 0.05 1 549 61 61 ASP CB C 42.216 0.05 1 550 61 61 ASP N N 117.081 0.05 1 551 62 62 ARG H H 7.967 0.05 1 552 62 62 ARG HA H 4.346 0.05 1 553 62 62 ARG HB2 H 1.659 0.05 2 554 62 62 ARG HB3 H 1.489 0.05 2 555 62 62 ARG HG2 H 1.158 0.05 2 556 62 62 ARG HG3 H 1.214 0.05 2 557 62 62 ARG C C 173.324 0.05 1 558 62 62 ARG CA C 56.522 0.05 1 559 62 62 ARG CB C 34.308 0.05 1 560 62 62 ARG CG C 26.766 0.05 1 561 62 62 ARG N N 118.875 0.05 1 562 63 63 VAL H H 7.332 0.05 1 563 63 63 VAL HA H 5.139 0.05 1 564 63 63 VAL HB H 1.545 0.05 1 565 63 63 VAL HG1 H 0.14 0.05 2 566 63 63 VAL HG2 H 0.837 0.05 2 567 63 63 VAL C C 174.664 0.05 1 568 63 63 VAL CA C 60.403 0.05 1 569 63 63 VAL CB C 35.237 0.05 1 570 63 63 VAL CG1 C 20.282 0.05 2 571 63 63 VAL CG2 C 21.841 0.05 2 572 63 63 VAL N N 118.943 0.05 1 573 64 64 VAL H H 8.607 0.05 1 574 64 64 VAL HA H 4.164 0.05 1 575 64 64 VAL HB H 1.829 0.05 1 576 64 64 VAL HG1 H 0.821 0.05 2 577 64 64 VAL HG2 H 0.695 0.05 2 578 64 64 VAL C C 172.878 0.05 1 579 64 64 VAL CA C 60.746 0.05 1 580 64 64 VAL CB C 35.435 0.05 1 581 64 64 VAL CG1 C 20.6 0.05 2 582 64 64 VAL CG2 C 22.275 0.05 2 583 64 64 VAL N N 127.652 0.05 1 584 65 65 ILE H H 8.659 0.05 1 585 65 65 ILE HA H 4.501 0.05 1 586 65 65 ILE HB H 2.173 0.05 1 587 65 65 ILE HG12 H 1.033 0.05 2 588 65 65 ILE HG13 H 1.555 0.05 2 589 65 65 ILE HG2 H 0.37 0.05 1 590 65 65 ILE HD1 H 0.366 0.05 1 591 65 65 ILE C C 174.222 0.05 1 592 65 65 ILE CA C 58.319 0.05 1 593 65 65 ILE CB C 35.364 0.05 1 594 65 65 ILE CG1 C 26.935 0.05 1 595 65 65 ILE CG2 C 17.918 0.05 1 596 65 65 ILE CD1 C 10.024 0.05 1 597 65 65 ILE N N 128.44 0.05 1 598 66 66 ALA H H 9.524 0.05 1 599 66 66 ALA HA H 5.952 0.05 1 600 66 66 ALA HB H 1.134 0.05 1 601 66 66 ALA C C 176.877 0.05 1 602 66 66 ALA CA C 50.295 0.05 1 603 66 66 ALA CB C 23.366 0.05 1 604 66 66 ALA N N 127.567 0.05 1 605 67 67 LYS H H 8.969 0.05 1 606 67 67 LYS HA H 5.564 0.05 1 607 67 67 LYS HB2 H 1.884 0.05 2 608 67 67 LYS HB3 H 1.674 0.05 2 609 67 67 LYS HG3 H 1.329 0.05 2 610 67 67 LYS C C 171.959 0.05 1 611 67 67 LYS CA C 54.658 0.05 1 612 67 67 LYS CB C 36.851 0.05 1 613 67 67 LYS N N 119.968 0.05 1 614 68 68 VAL H H 8.978 0.05 1 615 68 68 VAL HA H 4.791 0.05 1 616 68 68 VAL HB H 1.79 0.05 1 617 68 68 VAL HG1 H 0.749 0.05 2 618 68 68 VAL HG2 H 0.716 0.05 2 619 68 68 VAL C C 171.749 0.05 1 620 68 68 VAL CA C 58.645 0.05 1 621 68 68 VAL CB C 35.624 0.05 1 622 68 68 VAL CG2 C 22.865 0.05 2 623 68 68 VAL N N 116.799 0.05 1 624 69 69 ASP H H 8.569 0.05 1 625 69 69 ASP HA H 3.479 0.05 1 626 69 69 ASP HB2 H 2.497 0.05 2 627 69 69 ASP HB3 H 2.204 0.05 2 628 69 69 ASP C C 177.287 0.05 1 629 69 69 ASP CA C 51.442 0.05 1 630 69 69 ASP CB C 38.503 0.05 1 631 69 69 ASP N N 126.2 0.05 1 632 70 70 ALA H H 8.321 0.05 1 633 70 70 ALA HA H 4.675 0.05 1 634 70 70 ALA HB H 1.821 0.05 1 635 70 70 ALA C C 176.152 0.05 1 636 70 70 ALA CA C 52.721 0.05 1 637 70 70 ALA CB C 19.231 0.05 1 638 70 70 ALA N N 131.06 0.05 1 639 71 71 THR H H 8.695 0.1 1 640 71 71 THR HA H 4.554 0.05 1 641 71 71 THR HB H 4.427 0.05 1 642 71 71 THR HG2 H 1.147 0.05 1 643 71 71 THR C C 174.875 0.05 1 644 71 71 THR CA C 62.506 0.05 1 645 71 71 THR CB C 69.066 0.05 1 646 71 71 THR CG2 C 23.366 0.05 1 647 71 71 THR N N 109.127 0.05 1 648 72 72 ALA H H 6.779 0.05 1 649 72 72 ALA HA H 4.61 0.05 1 650 72 72 ALA HB H 1.302 0.05 1 651 72 72 ALA C C 176.127 0.05 1 652 72 72 ALA CA C 50.984 0.05 1 653 72 72 ALA CB C 21.488 0.05 1 654 72 72 ALA N N 123.488 0.05 1 655 73 73 ASN H H 7.145 0.05 1 656 73 73 ASN HA H 4.938 0.05 1 657 73 73 ASN HB2 H 1.982 0.05 2 658 73 73 ASN HB3 H 2.522 0.05 2 659 73 73 ASN HD21 H 7.482 0.05 2 660 73 73 ASN HD22 H 8.244 0.05 2 661 73 73 ASN C C 172.465 0.05 1 662 73 73 ASN CA C 52.343 0.05 1 663 73 73 ASN CB C 42.983 0.05 1 664 73 73 ASN N N 114.96 0.05 1 665 73 73 ASN ND2 N 118.819 0.05 1 666 74 74 ASP H H 8.601 0.05 1 667 74 74 ASP HA H 3.768 0.05 1 668 74 74 ASP HB3 H 2.519 0.05 2 669 74 74 ASP C C 177.271 0.05 1 670 74 74 ASP CA C 57.373 0.05 1 671 74 74 ASP N N 123.634 0.05 1 672 75 75 VAL H H 7.953 0.05 1 673 75 75 VAL HA H 3.876 0.05 1 674 75 75 VAL HB H 2.073 0.05 1 675 75 75 VAL HG1 H 0.891 0.05 2 676 75 75 VAL HG2 H 1.113 0.05 2 677 75 75 VAL CA C 59.197 0.05 1 678 75 75 VAL CB C 30.404 0.05 1 679 75 75 VAL CG1 C 21.474 0.05 2 680 75 75 VAL CG2 C 17.75 0.05 2 681 75 75 VAL N N 115.56 0.05 1 682 76 76 PRO HA H 4.227 0.05 1 683 76 76 PRO HB2 H 1.846 0.05 2 684 76 76 PRO HB3 H 2.123 0.05 2 685 76 76 PRO HG2 H 1.771 0.05 2 686 76 76 PRO HD2 H 3.027 0.05 2 687 76 76 PRO HD3 H 2.417 0.05 2 688 76 76 PRO C C 176.895 0.05 1 689 76 76 PRO CA C 63.922 0.05 1 690 76 76 PRO CB C 31.371 0.05 1 691 76 76 PRO CG C 27.676 0.05 1 692 76 76 PRO CD C 49.359 0.05 1 693 77 77 ASP H H 7.538 0.05 1 694 77 77 ASP HA H 4.163 0.05 1 695 77 77 ASP HB2 H 1.822 0.05 2 696 77 77 ASP HB3 H 1.624 0.05 2 697 77 77 ASP C C 173.931 0.05 1 698 77 77 ASP CA C 54.438 0.05 1 699 77 77 ASP CB C 42.98 0.05 1 700 77 77 ASP N N 116.302 0.05 1 701 78 78 GLU H H 8.475 0.05 1 702 78 78 GLU HA H 4.258 0.05 1 703 78 78 GLU HB2 H 1.859 0.05 2 704 78 78 GLU HB3 H 1.773 0.05 2 705 78 78 GLU HG2 H 2.033 0.05 2 706 78 78 GLU HG3 H 2.197 0.05 2 707 78 78 GLU C C 175.499 0.05 1 708 78 78 GLU CA C 55.7 0.05 1 709 78 78 GLU CB C 29.615 0.05 1 710 78 78 GLU CG C 36.17 0.05 1 711 78 78 GLU N N 122.509 0.05 1 712 79 79 ILE H H 8.362 0.05 1 713 79 79 ILE HA H 4.051 0.05 1 714 79 79 ILE HB H 1.738 0.05 1 715 79 79 ILE HG12 H 0.851 0.05 2 716 79 79 ILE HG13 H 0.782 0.05 2 717 79 79 ILE HG2 H 0.285 0.05 1 718 79 79 ILE HD1 H 0.05 0.05 1 719 79 79 ILE C C 170.746 0.05 1 720 79 79 ILE CA C 58.62 0.05 1 721 79 79 ILE CB C 37.511 0.05 1 722 79 79 ILE CG1 C 26.114 0.05 1 723 79 79 ILE CG2 C 18.006 0.05 1 724 79 79 ILE CD1 C 10.221 0.05 1 725 79 79 ILE N N 127.235 0.05 1 726 80 80 GLN H H 8.655 0.05 1 727 80 80 GLN HA H 4.355 0.05 1 728 80 80 GLN HB2 H 1.701 0.05 2 729 80 80 GLN HB3 H 1.965 0.05 2 730 80 80 GLN HG3 H 2.217 0.05 2 731 80 80 GLN HE21 H 6.687 0.05 2 732 80 80 GLN HE22 H 7.432 0.05 2 733 80 80 GLN C C 172.167 0.05 1 734 80 80 GLN CA C 55.529 0.05 1 735 80 80 GLN CB C 29.383 0.05 1 736 80 80 GLN CG C 33.735 0.05 1 737 80 80 GLN N N 125.384 0.05 1 738 80 80 GLN NE2 N 111.837 0.05 1 739 81 81 GLY H H 7.055 0.05 1 740 81 81 GLY HA2 H 3.838 0.05 2 741 81 81 GLY HA3 H 3.776 0.05 2 742 81 81 GLY C C 170.722 0.05 1 743 81 81 GLY CA C 44.119 0.05 1 744 81 81 GLY N N 106.951 0.05 1 745 82 82 PHE H H 8.68 0.05 1 746 82 82 PHE HA H 5.142 0.05 1 747 82 82 PHE HB3 H 2.967 0.05 2 748 82 82 PHE HD2 H 7.192 0.05 3 749 82 82 PHE HE2 H 7.141 0.05 3 750 82 82 PHE C C 174.015 0.05 1 751 82 82 PHE CA C 54.515 0.05 1 752 82 82 PHE CD2 C 131.518 0.05 3 753 82 82 PHE N N 117.03 0.05 1 754 83 83 PRO HA H 5.433 0.05 1 755 83 83 PRO HB2 H 1.871 0.05 2 756 83 83 PRO HB3 H 2.65 0.05 2 757 83 83 PRO HG2 H 1.836 0.05 2 758 83 83 PRO HG3 H 2.049 0.05 2 759 83 83 PRO HD2 H 3.93 0.05 2 760 83 83 PRO HD3 H 3.413 0.05 2 761 83 83 PRO C C 176.705 0.05 1 762 83 83 PRO CA C 63.36 0.05 1 763 83 83 PRO CB C 34.452 0.05 1 764 83 83 PRO CG C 23.934 0.05 1 765 83 83 PRO CD C 50.034 0.05 1 766 84 84 THR H H 8.611 0.05 1 767 84 84 THR HA H 4.702 0.05 1 768 84 84 THR HB H 4.066 0.05 1 769 84 84 THR HG2 H 1.308 0.05 1 770 84 84 THR C C 172.238 0.05 1 771 84 84 THR CA C 60.502 0.05 1 772 84 84 THR CB C 72.406 0.05 1 773 84 84 THR CG2 C 20.946 0.05 1 774 84 84 THR N N 116.82 0.05 1 775 85 85 ILE H H 9.912 0.05 1 776 85 85 ILE HA H 5.393 0.05 1 777 85 85 ILE HB H 1.735 0.05 1 778 85 85 ILE HG12 H 1.617 0.05 2 779 85 85 ILE HG2 H 0.797 0.05 1 780 85 85 ILE HD1 H 0.817 0.05 1 781 85 85 ILE C C 174.172 0.05 1 782 85 85 ILE CA C 60.465 0.05 1 783 85 85 ILE CB C 41.065 0.05 1 784 85 85 ILE CG1 C 28.568 0.05 1 785 85 85 ILE CG2 C 17.826 0.05 1 786 85 85 ILE CD1 C 13.791 0.05 1 787 85 85 ILE N N 130.751 0.05 1 788 86 86 LYS H H 9.281 0.05 1 789 86 86 LYS HA H 5.661 0.05 1 790 86 86 LYS HB2 H 1.701 0.05 2 791 86 86 LYS HB3 H 1.439 0.05 2 792 86 86 LYS HG2 H 1.699 0.05 2 793 86 86 LYS HG3 H 1.566 0.05 2 794 86 86 LYS HE2 H 2.748 0.05 2 795 86 86 LYS HE3 H 2.557 0.05 2 796 86 86 LYS C C 173.794 0.05 1 797 86 86 LYS CA C 54.464 0.05 1 798 86 86 LYS CG C 26 0.05 1 799 86 86 LYS CE C 41.698 0.05 1 800 86 86 LYS NZ N 124.432 0.05 1 801 87 87 LEU H H 9.524 0.05 1 802 87 87 LEU HA H 5.559 0.05 1 803 87 87 LEU HB2 H 1.432 0.05 2 804 87 87 LEU HB3 H 1.696 0.05 2 805 87 87 LEU HG H 0.391 0.05 1 806 87 87 LEU HD1 H 0.707 0.05 2 807 87 87 LEU HD2 H 1.072 0.05 2 808 87 87 LEU C C 175.066 0.05 1 809 87 87 LEU CA C 52.92 0.05 1 810 87 87 LEU CB C 46.205 0.05 1 811 87 87 LEU CG C 27.875 0.05 1 812 87 87 LEU CD1 C 24.169 0.05 2 813 87 87 LEU CD2 C 27.899 0.05 2 814 87 87 LEU N N 122.042 0.05 1 815 88 88 TYR H H 9.957 0.05 1 816 88 88 TYR HA H 4.775 0.05 1 817 88 88 TYR HB2 H 2.957 0.05 2 818 88 88 TYR HB3 H 2.808 0.05 2 819 88 88 TYR HD1 H 7.033 0.05 3 820 88 88 TYR HE1 H 6.416 0.05 3 821 88 88 TYR C C 175.254 0.05 1 822 88 88 TYR CA C 53.506 0.05 1 823 88 88 TYR CB C 39.787 0.05 1 824 88 88 TYR CD1 C 132.935 0.05 3 825 88 88 TYR CE1 C 117.509 0.05 3 826 88 88 TYR N N 128.975 0.05 1 827 89 89 PRO HA H 4.702 0.05 1 828 89 89 PRO HB3 H 2.328 0.05 2 829 89 89 PRO HG2 H 1.641 0.05 2 830 89 89 PRO HD2 H 4.413 0.05 2 831 89 89 PRO HD3 H 3.609 0.05 2 832 89 89 PRO C C 175.92 0.05 1 833 89 89 PRO CA C 62.523 0.05 1 834 89 89 PRO CB C 32.338 0.05 1 835 89 89 PRO CG C 26.683 0.05 1 836 89 89 PRO CD C 52.163 0.05 1 837 90 90 ALA H H 9.502 0.05 1 838 90 90 ALA HA H 3.811 0.05 1 839 90 90 ALA HB H 1.044 0.05 1 840 90 90 ALA C C 177.563 0.05 1 841 90 90 ALA CA C 54.253 0.05 1 842 90 90 ALA CB C 18.481 0.05 1 843 90 90 ALA N N 128.998 0.05 1 844 91 91 GLY H H 8.532 0.05 1 845 91 91 GLY HA2 H 3.998 0.05 2 846 91 91 GLY HA3 H 3.955 0.05 2 847 91 91 GLY C C 174.292 0.05 1 848 91 91 GLY CA C 45.313 0.05 1 849 91 91 GLY N N 111.592 0.05 1 850 92 92 ALA H H 7.861 0.05 1 851 92 92 ALA HA H 4.833 0.05 1 852 92 92 ALA HB H 1.204 0.05 1 853 92 92 ALA C C 176.885 0.05 1 854 92 92 ALA CA C 51.055 0.05 1 855 92 92 ALA CB C 18.156 0.05 1 856 92 92 ALA N N 125.432 0.05 1 857 93 93 LYS H H 9.082 0.05 1 858 93 93 LYS HA H 4.003 0.05 1 859 93 93 LYS HB2 H 2.133 0.05 2 860 93 93 LYS HB3 H 2.042 0.05 2 861 93 93 LYS HG2 H 1.054 0.05 2 862 93 93 LYS HG3 H 1.921 0.05 2 863 93 93 LYS HD3 H 1.436 0.05 2 864 93 93 LYS C C 177.626 0.05 1 865 93 93 LYS CA C 56.433 0.05 1 866 93 93 LYS CB C 31.132 0.05 1 867 93 93 LYS N N 117.281 0.05 1 868 94 94 GLY H H 8.505 0.05 1 869 94 94 GLY HA2 H 3.728 0.05 2 870 94 94 GLY HA3 H 4.253 0.05 2 871 94 94 GLY C C 173.768 0.05 1 872 94 94 GLY CA C 44.84 0.05 1 873 94 94 GLY N N 103.04 0.05 1 874 95 95 GLN H H 7.632 0.05 1 875 95 95 GLN HA H 4.821 0.05 1 876 95 95 GLN HB3 H 1.868 0.05 2 877 95 95 GLN HE21 H 6.791 0.05 2 878 95 95 GLN HE22 H 7.465 0.05 2 879 95 95 GLN CA C 54.367 0.05 1 880 95 95 GLN CB C 29.321 0.05 1 881 95 95 GLN N N 119.557 0.05 1 882 95 95 GLN NE2 N 111.803 0.05 1 883 96 96 PRO HA H 4.582 0.05 1 884 96 96 PRO HB2 H 0.998 0.05 2 885 96 96 PRO HB3 H 0.57 0.05 2 886 96 96 PRO HG2 H 1.755 0.05 2 887 96 96 PRO HD2 H 3.451 0.05 2 888 96 96 PRO HD3 H 3.312 0.05 2 889 96 96 PRO C C 177.203 0.05 1 890 96 96 PRO CA C 62.644 0.05 1 891 96 96 PRO CB C 31.365 0.05 1 892 96 96 PRO CG C 27.037 0.05 1 893 96 96 PRO CD C 49.758 0.05 1 894 97 97 VAL H H 8.752 0.05 1 895 97 97 VAL HA H 4.429 0.05 1 896 97 97 VAL HB H 1.953 0.05 1 897 97 97 VAL HG1 H 1.101 0.05 2 898 97 97 VAL HG2 H 0.966 0.05 2 899 97 97 VAL C C 176.363 0.05 1 900 97 97 VAL CA C 60.766 0.05 1 901 97 97 VAL CB C 34.468 0.05 1 902 97 97 VAL CG1 C 22.307 0.05 2 903 97 97 VAL CG2 C 20.708 0.05 2 904 97 97 VAL N N 120.73 0.05 1 905 98 98 THR H H 9.342 0.05 1 906 98 98 THR HA H 4.676 0.05 1 907 98 98 THR HB H 4.076 0.05 1 908 98 98 THR HG2 H 1.29 0.05 1 909 98 98 THR C C 173.358 0.05 1 910 98 98 THR CA C 63.831 0.05 1 911 98 98 THR CB C 69.1 0.05 1 912 98 98 THR CG2 C 21.774 0.05 1 913 98 98 THR N N 125.972 0.05 1 914 99 99 TYR H H 8.971 0.05 1 915 99 99 TYR HA H 3.779 0.05 1 916 99 99 TYR HB2 H 2.552 0.05 2 917 99 99 TYR HB3 H 1.99 0.05 2 918 99 99 TYR HD1 H 7.147 0.05 3 919 99 99 TYR HE1 H 6.342 0.05 3 920 99 99 TYR HH H 6.498 0.05 1 921 99 99 TYR C C 176.399 0.05 1 922 99 99 TYR CA C 58.417 0.05 1 923 99 99 TYR CB C 39.037 0.05 1 924 99 99 TYR CD1 C 129.712 0.05 3 925 99 99 TYR CE1 C 117.826 0.05 3 926 100 100 SER H H 8.142 0.05 1 927 100 100 SER HA H 4.371 0.05 1 928 100 100 SER HB2 H 3.92 0.05 2 929 100 100 SER HB3 H 3.862 0.05 2 930 100 100 SER C C 173.308 0.05 1 931 100 100 SER CA C 58.96 0.05 1 932 100 100 SER CB C 63.931 0.05 1 933 100 100 SER N N 122.762 0.05 1 934 101 101 GLY H H 5.398 0.05 1 935 101 101 GLY HA2 H 3.712 0.05 2 936 101 101 GLY HA3 H 4.181 0.05 2 937 101 101 GLY C C 173.756 0.05 1 938 101 101 GLY CA C 44.701 0.05 1 939 101 101 GLY N N 107.467 0.05 1 940 102 102 SER H H 7.929 0.05 1 941 102 102 SER HA H 4.087 0.05 1 942 102 102 SER HB2 H 3.597 0.05 2 943 102 102 SER HB3 H 3.742 0.05 2 944 102 102 SER C C 176.074 0.05 1 945 102 102 SER CA C 56.489 0.05 1 946 102 102 SER CB C 63.935 0.05 1 947 102 102 SER N N 114.299 0.05 1 948 103 103 ARG H H 9.57 0.05 1 949 103 103 ARG HA H 3.764 0.05 1 950 103 103 ARG HB2 H 2.371 0.05 2 951 103 103 ARG HB3 H 2.054 0.05 2 952 103 103 ARG HG2 H 1.5 0.05 2 953 103 103 ARG C C 174.214 0.05 1 954 103 103 ARG CA C 57.305 0.05 1 955 103 103 ARG CG C 28.852 0.05 1 956 103 103 ARG N N 118.375 0.05 1 957 104 104 THR H H 7.281 0.05 1 958 104 104 THR HA H 4.556 0.05 1 959 104 104 THR HB H 4.61 0.05 1 960 104 104 THR HG2 H 1.254 0.05 1 961 104 104 THR C C 174.513 0.05 1 962 104 104 THR CA C 57.674 0.05 1 963 104 104 THR CB C 70.817 0.05 1 964 104 104 THR CG2 C 21.815 0.05 1 965 104 104 THR N N 107.555 0.05 1 966 105 105 VAL H H 8.832 0.05 1 967 105 105 VAL HA H 3.444 0.05 1 968 105 105 VAL HB H 1.994 0.05 1 969 105 105 VAL HG1 H 1.146 0.05 2 970 105 105 VAL HG2 H 0.91 0.05 2 971 105 105 VAL C C 177.273 0.05 1 972 105 105 VAL CA C 67.977 0.05 1 973 105 105 VAL CB C 30.244 0.05 1 974 105 105 VAL CG1 C 25.067 0.05 2 975 105 105 VAL CG2 C 21.147 0.05 2 976 105 105 VAL N N 122.148 0.05 1 977 106 106 GLU H H 8.904 0.05 1 978 106 106 GLU HA H 3.932 0.05 1 979 106 106 GLU HB2 H 2.024 0.05 2 980 106 106 GLU HB3 H 1.812 0.05 2 981 106 106 GLU HG2 H 2.309 0.05 2 982 106 106 GLU HG3 H 2.378 0.05 2 983 106 106 GLU C C 178.913 0.05 1 984 106 106 GLU CA C 60.295 0.05 1 985 106 106 GLU CB C 27.108 0.05 1 986 106 106 GLU CG C 36.477 0.05 1 987 106 106 GLU N N 115.905 0.05 1 988 107 107 ASP H H 7.948 0.05 1 989 107 107 ASP HA H 4.533 0.05 1 990 107 107 ASP HB3 H 2.762 0.05 2 991 107 107 ASP C C 178.566 0.05 1 992 107 107 ASP CA C 57.674 0.05 1 993 107 107 ASP CB C 42.135 0.05 1 994 107 107 ASP N N 120.329 0.05 1 995 108 108 LEU H H 8.107 0.05 1 996 108 108 LEU HA H 3.987 0.05 1 997 108 108 LEU HB2 H 2.088 0.05 2 998 108 108 LEU HB3 H 1.208 0.05 2 999 108 108 LEU HG H 1.5 0.05 1 1000 108 108 LEU HD1 H 0.648 0.05 2 1001 108 108 LEU HD2 H 0.05 0.05 2 1002 108 108 LEU C C 178.61 0.05 1 1003 108 108 LEU CA C 53.905 0.05 1 1004 108 108 LEU CB C 42.465 0.05 1 1005 108 108 LEU CG C 27.973 0.05 1 1006 108 108 LEU CD1 C 22.822 0.05 2 1007 108 108 LEU CD2 C 24.835 0.05 2 1008 108 108 LEU N N 122.154 0.05 1 1009 109 109 ILE H H 8.351 0.05 1 1010 109 109 ILE HA H 4.015 0.05 1 1011 109 109 ILE HB H 1.794 0.05 1 1012 109 109 ILE HG12 H 1.048 0.05 2 1013 109 109 ILE HG13 H 1.253 0.05 2 1014 109 109 ILE HG2 H 0.987 0.05 1 1015 109 109 ILE HD1 H 0.767 0.05 1 1016 109 109 ILE C C 177.726 0.05 1 1017 109 109 ILE CA C 65.661 0.05 1 1018 109 109 ILE CB C 38.885 0.05 1 1019 109 109 ILE CG1 C 28.738 0.05 1 1020 109 109 ILE CG2 C 16.606 0.05 1 1021 109 109 ILE CD1 C 14.962 0.05 1 1022 109 109 ILE N N 120.448 0.05 1 1023 110 110 LYS H H 7.422 0.05 1 1024 110 110 LYS HA H 3.971 0.05 1 1025 110 110 LYS HB2 H 2.055 0.05 2 1026 110 110 LYS HB3 H 1.967 0.05 2 1027 110 110 LYS HG2 H 0.845 0.05 2 1028 110 110 LYS HG3 H 1.046 0.05 2 1029 110 110 LYS HE2 H 3.457 0.05 2 1030 110 110 LYS C C 177.683 0.05 1 1031 110 110 LYS CA C 59.572 0.05 1 1032 110 110 LYS CB C 32.545 0.05 1 1033 110 110 LYS N N 118.38 0.05 1 1034 111 111 PHE H H 8.131 0.05 1 1035 111 111 PHE HA H 4.522 0.05 1 1036 111 111 PHE HB2 H 3.494 0.05 2 1037 111 111 PHE HB3 H 3.661 0.05 2 1038 111 111 PHE HD1 H 7.031 0.05 3 1039 111 111 PHE HE1 H 7.41 0.05 3 1040 111 111 PHE C C 178.586 0.05 1 1041 111 111 PHE CA C 60.819 0.05 1 1042 111 111 PHE CB C 39.78 0.05 1 1043 111 111 PHE CD1 C 132.935 0.05 3 1044 111 111 PHE CE1 C 130.751 0.05 3 1045 111 111 PHE N N 119.297 0.05 1 1046 112 112 ILE H H 8.349 0.05 1 1047 112 112 ILE HA H 3.245 0.05 1 1048 112 112 ILE HB H 2.221 0.05 1 1049 112 112 ILE HG12 H 0.622 0.05 2 1050 112 112 ILE HG2 H 0.703 0.05 1 1051 112 112 ILE HD1 H 0.718 0.05 1 1052 112 112 ILE C C 179.041 0.05 1 1053 112 112 ILE CA C 65.81 0.05 1 1054 112 112 ILE CB C 38.53 0.05 1 1055 112 112 ILE CG1 C 30.275 0.05 1 1056 112 112 ILE CG2 C 17.468 0.05 1 1057 112 112 ILE CD1 C 15.303 0.05 1 1058 112 112 ILE N N 122.172 0.05 1 1059 113 113 ALA H H 8.846 0.05 1 1060 113 113 ALA HA H 3.793 0.05 1 1061 113 113 ALA HB H 1.33 0.05 1 1062 113 113 ALA C C 179.86 0.05 1 1063 113 113 ALA CA C 54.992 0.05 1 1064 113 113 ALA CB C 18.249 0.05 1 1065 113 113 ALA N N 124.002 0.05 1 1066 114 114 GLU H H 8.425 0.05 1 1067 114 114 GLU HA H 4.113 0.05 1 1068 114 114 GLU HB2 H 2.077 0.05 2 1069 114 114 GLU HB3 H 1.9 0.05 2 1070 114 114 GLU HG2 H 2.543 0.05 2 1071 114 114 GLU HG3 H 2.17 0.05 2 1072 114 114 GLU C C 178.146 0.05 1 1073 114 114 GLU CA C 57.942 0.05 1 1074 114 114 GLU CB C 29.151 0.05 1 1075 114 114 GLU CG C 37.056 0.05 1 1076 114 114 GLU N N 113.245 0.05 1 1077 115 115 ASN H H 7.25 0.05 1 1078 115 115 ASN HA H 4.762 0.05 1 1079 115 115 ASN HB2 H 2.215 0.05 2 1080 115 115 ASN HB3 H 1.913 0.05 2 1081 115 115 ASN HD21 H 7.317 0.05 2 1082 115 115 ASN HD22 H 7.597 0.05 2 1083 115 115 ASN C C 174.244 0.05 1 1084 115 115 ASN CA C 53.803 0.05 1 1085 115 115 ASN CB C 41.462 0.05 1 1086 115 115 ASN N N 112.46 0.05 1 1087 115 115 ASN ND2 N 120.01 0.05 1 1088 116 116 GLY H H 7.821 0.05 1 1089 116 116 GLY HA2 H 4.024 0.05 2 1090 116 116 GLY HA3 H 3.693 0.05 2 1091 116 116 GLY C C 172.92 0.05 1 1092 116 116 GLY CA C 43.725 0.05 1 1093 116 116 GLY N N 107.793 0.05 1 1094 117 117 LYS H H 10.556 0.05 1 1095 117 117 LYS HA H 3.878 0.05 1 1096 117 117 LYS HB2 H 2.118 0.05 2 1097 117 117 LYS HB3 H 1.017 0.05 2 1098 117 117 LYS C C 179.741 0.05 1 1099 117 117 LYS CA C 58.493 0.05 1 1100 117 117 LYS CB C 33.522 0.05 1 1101 117 117 LYS N N 125.46 0.05 1 1102 118 118 TYR H H 8.639 0.05 1 1103 118 118 TYR HA H 4.282 0.05 1 1104 118 118 TYR HB2 H 2.561 0.05 2 1105 118 118 TYR HB3 H 3.208 0.05 2 1106 118 118 TYR HD1 H 7.331 0.05 3 1107 118 118 TYR HE1 H 6.863 0.05 3 1108 118 118 TYR C C 174.192 0.05 1 1109 118 118 TYR CA C 59.751 0.05 1 1110 118 118 TYR CB C 37.472 0.05 1 1111 118 118 TYR CD1 C 133.333 0.05 3 1112 118 118 TYR CE1 C 118.316 0.05 3 1113 118 118 TYR N N 114.816 0.05 1 1114 119 119 LYS H H 7.537 0.05 1 1115 119 119 LYS HA H 4.397 0.05 1 1116 119 119 LYS HB2 H 1.761 0.05 2 1117 119 119 LYS HB3 H 1.964 0.05 2 1118 119 119 LYS C C 175.576 0.05 1 1119 119 119 LYS CA C 55.703 0.05 1 1120 119 119 LYS CB C 28.88 0.05 1 1121 119 119 LYS N N 119.003 0.05 1 1122 120 120 ALA H H 8.115 0.05 1 1123 120 120 ALA HA H 2.944 0.05 1 1124 120 120 ALA HB H 0.865 0.05 1 1125 120 120 ALA C C 174.234 0.05 1 1126 120 120 ALA CA C 52.655 0.05 1 1127 120 120 ALA CB C 17.478 0.05 1 1128 120 120 ALA N N 122.889 0.05 1 1129 121 121 ALA H H 7.292 0.05 1 1130 121 121 ALA HA H 3.955 0.05 1 1131 121 121 ALA HB H 1.23 0.05 1 1132 121 121 ALA C C 182.25 0.05 1 1133 121 121 ALA CA C 53.767 0.05 1 1134 121 121 ALA CB C 21.409 0.05 1 1135 121 121 ALA N N 131.17 0.05 1 stop_ save_