data_11562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Redox protein (reduced form) ; _BMRB_accession_number 11562 _BMRB_flat_file_name bmr11562.str _Entry_type original _Submission_date 2014-03-31 _Accession_date 2014-03-31 _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" 545 "13C chemical shifts" 448 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11561 '1H , 13C and 15N Assigned Chemical Shifts for PDI (oxidized 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 (reduced 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 free' _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 11561 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 . 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 6 6 GLU H H 8.583 0.05 1 2 6 6 GLU HA H 4.383 0.05 1 3 6 6 GLU HB2 H 1.273 0.05 2 4 6 6 GLU HB3 H 1.352 0.05 2 5 6 6 GLU C C 176.4 0.05 1 6 6 6 GLU CA C 56.718 0.05 1 7 6 6 GLU CB C 29.969 0.05 1 8 6 6 GLU N N 122.857 0.05 1 9 7 7 GLY H H 8.193 0.05 1 10 7 7 GLY HA3 H 4.069 0.05 2 11 7 7 GLY C C 172.476 0.05 1 12 7 7 GLY CA C 45.299 0.05 1 13 7 7 GLY N N 110.007 0.05 1 14 8 8 PRO HA H 4.385 0.05 1 15 8 8 PRO HB2 H 1.771 0.05 2 16 8 8 PRO HB3 H 2.064 0.05 2 17 8 8 PRO HD2 H 3.599 0.05 2 18 8 8 PRO HD3 H 3.303 0.05 1 19 8 8 PRO C C 64.254 0.05 1 20 8 8 PRO CA C 32.026 0.05 1 21 8 8 PRO CB C 32.053 0.05 1 22 8 8 PRO CD C 49.723 0.05 1 23 9 9 VAL H H 7.74 0.05 1 24 9 9 VAL HA H 4.315 0.05 1 25 9 9 VAL HB H 2.006 0.05 1 26 9 9 VAL HG1 H 0.876 0.05 2 27 9 9 VAL HG2 H 0.749 0.05 2 28 9 9 VAL C C 176.004 0.05 1 29 9 9 VAL CA C 61.475 0.05 1 30 9 9 VAL CB C 31.862 0.05 1 31 9 9 VAL CG1 C 20.332 0.05 2 32 9 9 VAL CG2 C 22.075 0.05 2 33 9 9 VAL N N 119.094 0.05 1 34 10 10 THR H H 9.194 0.05 1 35 10 10 THR HA H 4.084 0.05 1 36 10 10 THR HB H 3.755 0.05 1 37 10 10 THR HG2 H 1.148 0.05 1 38 10 10 THR C C 173.034 0.05 1 39 10 10 THR CA C 63.836 0.05 1 40 10 10 THR CB C 69.906 0.05 1 41 10 10 THR CG2 C 21.793 0.05 1 42 10 10 THR N N 127.611 0.05 1 43 11 11 VAL H H 8.945 0.05 1 44 11 11 VAL HA H 4.102 0.05 1 45 11 11 VAL HB H 1.96 0.05 1 46 11 11 VAL HG1 H 1.041 0.05 2 47 11 11 VAL HG2 H 1.133 0.05 2 48 11 11 VAL C C 176.338 0.05 1 49 11 11 VAL CA C 64.144 0.05 1 50 11 11 VAL CB C 32.408 0.05 1 51 11 11 VAL CG1 C 22.13 0.05 2 52 11 11 VAL CG2 C 24.041 0.05 2 53 11 11 VAL N N 130.466 0.05 1 54 12 12 VAL H H 8.967 0.05 1 55 12 12 VAL HA H 4.483 0.05 1 56 12 12 VAL HB H 1.606 0.05 1 57 12 12 VAL HG1 H 0.898 0.05 2 58 12 12 VAL HG2 H 0.841 0.05 2 59 12 12 VAL C C 173.645 0.05 1 60 12 12 VAL CA C 61.044 0.05 1 61 12 12 VAL CB C 33.304 0.05 1 62 12 12 VAL CG1 C 22.812 0.05 2 63 12 12 VAL CG2 C 21.755 0.05 2 64 12 12 VAL N N 131.313 0.05 1 65 13 13 VAL H H 9.112 0.05 1 66 13 13 VAL HA H 4.38 0.05 1 67 13 13 VAL HB H 2.525 0.05 1 68 13 13 VAL HG1 H 0.933 0.05 2 69 13 13 VAL HG2 H 0.769 0.05 2 70 13 13 VAL C C 176.027 0.05 1 71 13 13 VAL CA C 58.42 0.05 1 72 13 13 VAL CB C 35.232 0.05 1 73 13 13 VAL CG1 C 22.644 0.05 2 74 13 13 VAL CG2 C 18.722 0.05 2 75 13 13 VAL N N 119.186 0.05 1 76 14 14 ALA H H 8.254 0.05 1 77 14 14 ALA HA H 4.034 0.05 1 78 14 14 ALA HB H 1.624 0.05 1 79 14 14 ALA C C 180.811 0.05 1 80 14 14 ALA CA C 55.644 0.05 1 81 14 14 ALA CB C 18.624 0.05 1 82 14 14 ALA N N 122.68 0.05 1 83 15 15 LYS H H 8.223 0.05 1 84 15 15 LYS HA H 4.231 0.05 1 85 15 15 LYS HB2 H 1.813 0.05 2 86 15 15 LYS HB3 H 2.138 0.05 2 87 15 15 LYS HG3 H 1.406 0.05 2 88 15 15 LYS C C 176.7 0.05 1 89 15 15 LYS CA C 58.3 0.05 1 90 15 15 LYS CB C 32.788 0.05 1 91 15 15 LYS CG C 25.389 0.05 1 92 15 15 LYS N N 111.999 0.05 1 93 16 16 ASN H H 7.409 0.05 1 94 16 16 ASN HA H 5.218 0.05 1 95 16 16 ASN HB2 H 2.63 0.05 2 96 16 16 ASN HB3 H 3.306 0.05 2 97 16 16 ASN HD21 H 6.466 0.05 2 98 16 16 ASN HD22 H 7.47 0.05 2 99 16 16 ASN C C 175.334 0.05 1 100 16 16 ASN CA C 51.841 0.05 1 101 16 16 ASN CB C 38.979 0.05 1 102 16 16 ASN N N 114.79 0.05 1 103 16 16 ASN ND2 N 106.085 0.05 1 104 17 17 TYR H H 7.361 0.05 1 105 17 17 TYR HA H 3.782 0.05 1 106 17 17 TYR HB2 H 2.87 0.05 2 107 17 17 TYR HB3 H 3.098 0.05 2 108 17 17 TYR HD1 H 6.903 0.05 3 109 17 17 TYR HE1 H 6.64 0.05 3 110 17 17 TYR C C 177.071 0.05 1 111 17 17 TYR CA C 62.824 0.05 1 112 17 17 TYR CB C 38.956 0.05 1 113 17 17 TYR CD1 C 133.053 0.05 3 114 17 17 TYR CE1 C 119.065 0.05 3 115 17 17 TYR N N 120.503 0.05 1 116 18 18 ASN H H 8.978 0.05 1 117 18 18 ASN HA H 4.129 0.05 1 118 18 18 ASN HB2 H 2.917 0.05 2 119 18 18 ASN HB3 H 2.799 0.05 2 120 18 18 ASN HD21 H 7.481 0.05 2 121 18 18 ASN HD22 H 6.667 0.05 2 122 18 18 ASN C C 177.341 0.05 1 123 18 18 ASN CA C 56.622 0.05 1 124 18 18 ASN CB C 36.982 0.05 1 125 18 18 ASN N N 117.97 0.05 1 126 18 18 ASN ND2 N 110.065 0.05 1 127 19 19 GLU H H 7.97 0.05 1 128 19 19 GLU HA H 3.877 0.05 1 129 19 19 GLU HB2 H 1.983 0.05 2 130 19 19 GLU HB3 H 2.133 0.05 2 131 19 19 GLU HG3 H 2.406 0.05 2 132 19 19 GLU C C 176.788 0.05 1 133 19 19 GLU CA C 58.698 0.05 1 134 19 19 GLU CB C 30.174 0.05 1 135 19 19 GLU CG C 36.658 0.05 1 136 19 19 GLU N N 118.927 0.05 1 137 20 20 ILE H H 7.717 0.05 1 138 20 20 ILE HA H 4.134 0.05 1 139 20 20 ILE HB H 1.569 0.05 1 140 20 20 ILE HG12 H 1.317 0.05 2 141 20 20 ILE HG13 H 1.465 0.05 2 142 20 20 ILE HG2 H 0.577 0.05 1 143 20 20 ILE HD1 H 0.732 0.05 1 144 20 20 ILE C C 176.963 0.05 1 145 20 20 ILE CA C 61.896 0.05 1 146 20 20 ILE CB C 38.474 0.117 1 147 20 20 ILE CG1 C 27.867 0.05 1 148 20 20 ILE CG2 C 16.689 0.105 1 149 20 20 ILE CD1 C 11.388 0.05 1 150 20 20 ILE N N 115.5 0.05 1 151 21 21 VAL H H 8.388 0.05 1 152 21 21 VAL HA H 3.221 0.05 1 153 21 21 VAL HB H 0.977 0.05 1 154 21 21 VAL HG1 H 0.196 0.05 1 155 21 21 VAL HG2 H -0.093 0.05 1 156 21 21 VAL C C 177.28 0.05 1 157 21 21 VAL CA C 66.037 0.05 1 158 21 21 VAL CB C 31.263 0.05 1 159 21 21 VAL CG1 C 23.708 0.05 1 160 21 21 VAL CG2 C 20.956 0.05 1 161 21 21 VAL N N 117.209 0.05 1 162 22 22 LEU H H 6.78 0.05 1 163 22 22 LEU HA H 4.12 0.05 1 164 22 22 LEU HB2 H 2.172 0.05 2 165 22 22 LEU HB3 H 1.691 0.05 2 166 22 22 LEU HG H 1.403 0.05 1 167 22 22 LEU HD1 H 0.667 0.05 2 168 22 22 LEU HD2 H 0.997 0.05 2 169 22 22 LEU C C 174.929 0.05 1 170 22 22 LEU CA C 53.534 0.05 1 171 22 22 LEU CB C 38.498 0.05 1 172 22 22 LEU CG C 27.119 0.05 1 173 22 22 LEU CD1 C 28.226 0.05 2 174 22 22 LEU CD2 C 25.313 0.05 2 175 22 22 LEU N N 114.903 0.05 1 176 23 23 ASP H H 6.14 0.05 1 177 23 23 ASP HA H 4.401 0.05 1 178 23 23 ASP HB2 H 2.714 0.05 2 179 23 23 ASP HB3 H 2.87 0.05 2 180 23 23 ASP C C 173.04 0.05 1 181 23 23 ASP CA C 53.943 0.05 1 182 23 23 ASP CB C 40.406 0.05 1 183 23 23 ASP N N 116.673 0.05 1 184 24 24 ASP H H 8.699 0.05 1 185 24 24 ASP HA H 4.769 0.05 1 186 24 24 ASP HB3 H 2.685 0.05 2 187 24 24 ASP C C 175.046 0.05 1 188 24 24 ASP CA C 56.178 0.05 1 189 24 24 ASP CB C 41.041 0.05 1 190 24 24 ASP N N 129.669 0.05 1 191 25 25 THR H H 8.532 0.05 1 192 25 25 THR HA H 4.474 0.05 1 193 25 25 THR HB H 4.453 0.05 1 194 25 25 THR HG2 H 1.28 0.05 1 195 25 25 THR C C 175.877 0.05 1 196 25 25 THR CA C 62.332 0.05 1 197 25 25 THR CB C 70.015 0.05 1 198 25 25 THR CG2 C 20.913 0.05 1 199 25 25 THR N N 106.597 0.05 1 200 26 26 LYS H H 7.745 0.05 1 201 26 26 LYS HA H 5.219 0.05 1 202 26 26 LYS HB3 H 1.374 0.05 2 203 26 26 LYS HG2 H 1.151 0.05 2 204 26 26 LYS HG3 H 1.12 0.05 2 205 26 26 LYS C C 176.469 0.05 1 206 26 26 LYS CA C 54.802 0.05 1 207 26 26 LYS CB C 36.448 0.05 1 208 26 26 LYS N N 121.506 0.05 1 209 27 27 ASP H H 8.853 0.05 1 210 27 27 ASP HA H 4.968 0.05 1 211 27 27 ASP HB3 H 2.286 0.05 2 212 27 27 ASP C C 174.9 0.05 1 213 27 27 ASP CA C 54.822 0.05 1 214 27 27 ASP CB C 42.83 0.05 1 215 27 27 ASP N N 124.675 0.05 1 216 28 28 VAL H H 7.617 0.05 1 217 28 28 VAL HA H 3.876 0.05 1 218 28 28 VAL HB H 2.116 0.05 1 219 28 28 VAL HG1 H 0.994 0.05 2 220 28 28 VAL HG2 H 0.669 0.05 2 221 28 28 VAL C C 173.811 0.05 1 222 28 28 VAL CA C 59.401 0.05 1 223 28 28 VAL CB C 30.006 0.05 1 224 28 28 VAL CG1 C 19.795 0.05 2 225 28 28 VAL CG2 C 20.392 0.05 2 226 28 28 VAL N N 122.361 0.05 1 227 29 29 LEU H H 9.257 0.05 1 228 29 29 LEU HA H 5.198 0.05 1 229 29 29 LEU HB2 H 2.256 0.05 2 230 29 29 LEU HB3 H 0.954 0.05 2 231 29 29 LEU HG H 1.849 0.05 1 232 29 29 LEU HD2 H 0.947 0.05 2 233 29 29 LEU C C 173.46 0.05 1 234 29 29 LEU CA C 53.36 0.05 1 235 29 29 LEU CB C 44.394 0.05 1 236 29 29 LEU CG C 24.788 0.05 1 237 29 29 LEU CD2 C 24.901 0.05 2 238 29 29 LEU N N 133.322 0.05 1 239 30 30 ILE H H 9.737 0.05 1 240 30 30 ILE HA H 5.037 0.05 1 241 30 30 ILE HB H 1.287 0.05 1 242 30 30 ILE HG12 H 0.297 0.05 2 243 30 30 ILE HG13 H 0.562 0.05 2 244 30 30 ILE HG2 H 1.194 0.05 1 245 30 30 ILE HD1 H 0.409 0.05 1 246 30 30 ILE C C 171.351 0.05 1 247 30 30 ILE CA C 56.79 0.05 1 248 30 30 ILE CB C 42.897 0.05 1 249 30 30 ILE CG1 C 28.579 0.05 1 250 30 30 ILE CG2 C 16.205 0.05 1 251 30 30 ILE CD1 C 15.344 0.05 1 252 30 30 ILE N N 125.257 0.05 1 253 31 31 GLU H H 7.944 0.05 1 254 31 31 GLU HA H 4.956 0.05 1 255 31 31 GLU HB2 H 1.879 0.05 2 256 31 31 GLU HB3 H 1.965 0.05 2 257 31 31 GLU HG3 H 2.37 0.05 2 258 31 31 GLU C C 173.867 0.05 1 259 31 31 GLU CA C 53.27 0.05 1 260 31 31 GLU CB C 29.105 0.05 1 261 31 31 GLU N N 127.891 0.05 1 262 32 32 PHE H H 9.898 0.05 1 263 32 32 PHE HA H 5.285 0.05 1 264 32 32 PHE HB2 H 2.891 0.05 2 265 32 32 PHE HB3 H 3.379 0.05 2 266 32 32 PHE HD1 H 7.242 0.05 3 267 32 32 PHE HZ H 7.557 0.05 1 268 32 32 PHE CA C 56.11 0.05 1 269 32 32 PHE CB C 39.341 0.05 1 270 32 32 PHE CD1 C 132.856 0.05 3 271 32 32 PHE CZ C 130.971 0.05 1 272 32 32 PHE N N 129.029 0.05 1 273 33 33 TYR H H 8.83 0.05 1 274 33 33 TYR HA H 5.419 0.05 1 275 33 33 TYR HB3 H 2.842 0.05 2 276 33 33 TYR HD1 H 6.545 0.05 3 277 33 33 TYR HE1 H 6.374 0.05 3 278 33 33 TYR C C 170.273 0.05 1 279 33 33 TYR CA C 55.01 0.05 1 280 33 33 TYR CB C 42.325 0.05 1 281 33 33 TYR CD1 C 133.207 0.05 3 282 33 33 TYR CE1 C 117.01 0.05 3 283 33 33 TYR N N 121.066 0.05 1 284 34 34 ALA H H 6.958 0.05 1 285 34 34 ALA HA H 4.279 0.05 1 286 34 34 ALA HB H -0.734 0.05 1 287 34 34 ALA C C 176.954 0.05 1 288 34 34 ALA CA C 47.433 0.05 1 289 34 34 ALA CB C 19.581 0.05 1 290 34 34 ALA N N 119.752 0.05 1 291 35 35 PRO HA H 4.295 0.05 1 292 35 35 PRO HB3 H 2.371 0.05 2 293 35 35 PRO HG2 H 2.063 0.05 2 294 35 35 PRO HD2 H 3.462 0.05 2 295 35 35 PRO HD3 H 3.187 0.05 2 296 35 35 PRO CA C 64.466 0.05 1 297 35 35 PRO CB C 31.99 0.05 1 298 35 35 PRO CG C 27.402 0.05 1 299 35 35 PRO CD C 51.245 0.05 1 300 36 36 TRP H H 5.919 0.05 1 301 36 36 TRP HA H 4.638 0.05 1 302 36 36 TRP HB2 H 3.611 0.05 2 303 36 36 TRP HB3 H 3.235 0.05 2 304 36 36 TRP HD1 H 7.379 0.05 1 305 36 36 TRP HE1 H 10.333 0.05 1 306 36 36 TRP HE3 H 7.283 0.05 1 307 36 36 TRP HZ2 H 7.406 0.05 1 308 36 36 TRP HZ3 H 7.501 0.05 1 309 36 36 TRP HH2 H 7.374 0.05 1 310 36 36 TRP C C 175.781 0.05 1 311 36 36 TRP CA C 52.765 0.05 1 312 36 36 TRP CB C 29.258 0.05 1 313 36 36 TRP CE3 C 122.435 0.05 1 314 36 36 TRP CZ2 C 115.029 0.05 1 315 36 36 TRP CZ3 C 120.808 0.05 1 316 36 36 TRP CH2 C 125.712 0.05 1 317 36 36 TRP N N 110.253 0.05 1 318 36 36 TRP NE1 N 131.029 0.05 1 319 37 37 CYS H H 6.579 0.05 1 320 37 37 CYS HA H 4.442 0.05 1 321 37 37 CYS HB2 H 2.679 0.05 2 322 37 37 CYS HB3 H 2.318 0.05 2 323 37 37 CYS C C 177.858 0.05 1 324 37 37 CYS CA C 60.031 0.05 1 325 37 37 CYS CB C 29.566 0.05 1 326 37 37 CYS N N 126.18 0.05 1 327 38 38 GLY H H 9.149 0.05 1 328 38 38 GLY HA2 H 3.847 0.05 2 329 38 38 GLY HA3 H 4.056 0.05 2 330 38 38 GLY C C 176.054 0.05 1 331 38 38 GLY CA C 47.488 0.05 1 332 38 38 GLY N N 119.258 0.05 1 333 39 39 HIS HA H 4.688 0.05 1 334 39 39 HIS HB2 H 3.002 0.05 2 335 39 39 HIS HB3 H 3.486 0.05 2 336 39 39 HIS HE1 H 7.921 0.05 1 337 39 39 HIS CB C 30.941 0.05 1 338 39 39 HIS CE1 C 138.99 0.05 1 339 40 40 CYS H H 9.817 0.05 1 340 40 40 CYS HA H 3.982 0.05 1 341 40 40 CYS HB2 H 3.578 0.05 2 342 40 40 CYS HB3 H 2.704 0.05 2 343 40 40 CYS C C 178.305 0.05 1 344 40 40 CYS CA C 64.393 0.05 1 345 40 40 CYS CB C 28.794 0.05 1 346 40 40 CYS N N 128.416 0.05 1 347 41 41 LYS H H 8.64 0.05 1 348 41 41 LYS HA H 4.006 0.05 1 349 41 41 LYS HB3 H 1.904 0.05 2 350 41 41 LYS HG2 H 1.413 0.05 2 351 41 41 LYS HG3 H 1.594 0.05 2 352 41 41 LYS C C 178.616 0.05 1 353 41 41 LYS CA C 58.585 0.05 1 354 41 41 LYS CB C 32.686 0.05 1 355 41 41 LYS CG C 24.857 0.05 1 356 41 41 LYS N N 123.302 0.05 1 357 42 42 ALA H H 7.536 0.05 1 358 42 42 ALA HA H 4.197 0.05 1 359 42 42 ALA CA C 54.357 0.05 1 360 42 42 ALA CB C 18.287 0.05 1 361 42 42 ALA N N 120.896 0.05 1 362 43 43 LEU H H 7.335 0.05 1 363 43 43 LEU HA H 4.338 0.05 1 364 43 43 LEU HB2 H 1.768 0.05 2 365 43 43 LEU HB3 H 1.825 0.05 2 366 43 43 LEU HG H 0.797 0.05 1 367 43 43 LEU HD1 H 1.042 0.05 2 368 43 43 LEU HD2 H 0.831 0.05 2 369 43 43 LEU C C 177.368 0.05 1 370 43 43 LEU CA C 55.346 0.05 1 371 43 43 LEU CB C 42.823 0.05 1 372 43 43 LEU CG C 26.908 0.05 1 373 43 43 LEU CD1 C 23.442 0.05 2 374 43 43 LEU CD2 C 23.113 0.05 2 375 43 43 LEU N N 116.186 0.05 1 376 44 44 ALA H H 7.366 0.05 1 377 44 44 ALA HA H 4.183 0.05 1 378 44 44 ALA HB H 1.448 0.05 1 379 44 44 ALA C C 175.96 0.05 1 380 44 44 ALA CA C 57.573 0.05 1 381 44 44 ALA CB C 15.547 0.05 1 382 44 44 ALA N N 121.114 0.05 1 383 45 45 PRO HA H 4.443 0.05 1 384 45 45 PRO HB2 H 2.379 0.05 2 385 45 45 PRO HB3 H 1.934 0.05 2 386 45 45 PRO HG2 H 2.106 0.05 2 387 45 45 PRO HD2 H 3.734 0.05 2 388 45 45 PRO HD3 H 3.871 0.05 2 389 45 45 PRO CA C 66.019 0.05 1 390 45 45 PRO CB C 31.019 0.05 1 391 45 45 PRO CG C 27.488 0.05 1 392 45 45 PRO CD C 50.066 0.05 1 393 46 46 LYS H H 7.122 0.05 1 394 46 46 LYS HA H 3.876 0.05 1 395 46 46 LYS HB3 H 2.122 0.05 2 396 46 46 LYS HG2 H 1.695 0.05 2 397 46 46 LYS HG3 H 1.636 0.05 2 398 46 46 LYS C C 177.235 0.05 1 399 46 46 LYS CA C 58.525 0.05 1 400 46 46 LYS CB C 31.904 0.05 1 401 46 46 LYS CG C 25.652 0.05 1 402 46 46 LYS N N 118.291 0.05 1 403 47 47 TYR H H 8.407 0.05 1 404 47 47 TYR HA H 4.114 0.05 1 405 47 47 TYR HB2 H 2.622 0.05 2 406 47 47 TYR HB3 H 2.495 0.05 2 407 47 47 TYR HD1 H 6.631 0.05 3 408 47 47 TYR HE1 H 6.288 0.05 3 409 47 47 TYR C C 177.283 0.05 1 410 47 47 TYR CA C 62.207 0.05 1 411 47 47 TYR CB C 40.287 0.05 1 412 47 47 TYR CD1 C 131.572 0.05 3 413 47 47 TYR CE1 C 117.883 0.05 3 414 47 47 TYR N N 123.451 0.05 1 415 48 48 GLU H H 7.943 0.05 1 416 48 48 GLU HA H 3.878 0.05 1 417 48 48 GLU HB2 H 2.084 0.05 2 418 48 48 GLU HG2 H 2.258 0.05 2 419 48 48 GLU HG3 H 2.466 0.05 2 420 48 48 GLU C C 174.086 0.05 1 421 48 48 GLU CA C 58.939 0.05 1 422 48 48 GLU CB C 28.661 0.05 1 423 48 48 GLU CG C 36.288 0.05 1 424 48 48 GLU N N 116.312 0.05 1 425 49 49 GLU H H 7.429 0.05 1 426 49 49 GLU HA H 3.991 0.05 1 427 49 49 GLU HB2 H 2.28 0.05 2 428 49 49 GLU HB3 H 2.196 0.05 2 429 49 49 GLU HG3 H 2.426 0.19 2 430 49 49 GLU C C 178.699 0.05 1 431 49 49 GLU CA C 59.62 0.05 1 432 49 49 GLU CB C 29.255 0.05 1 433 49 49 GLU CG C 36.666 0.05 1 434 49 49 GLU N N 121.103 0.05 1 435 50 50 LEU H H 7.973 0.05 1 436 50 50 LEU HA H 3.983 0.05 1 437 50 50 LEU HB2 H 2.128 0.05 2 438 50 50 LEU HB3 H 1.346 0.05 2 439 50 50 LEU HG H 1.664 0.05 1 440 50 50 LEU HD1 H 0.661 0.05 2 441 50 50 LEU HD2 H 1.013 0.05 2 442 50 50 LEU C C 178.349 0.05 1 443 50 50 LEU CA C 57.932 0.05 1 444 50 50 LEU CB C 42.435 0.05 1 445 50 50 LEU CG C 28.905 0.05 1 446 50 50 LEU CD1 C 23.722 0.05 2 447 50 50 LEU CD2 C 28.548 0.05 2 448 50 50 LEU N N 121.165 0.05 1 449 51 51 GLY H H 8.069 0.05 1 450 51 51 GLY HA2 H 3.434 0.05 2 451 51 51 GLY HA3 H 3.703 0.05 2 452 51 51 GLY C C 175.992 0.05 1 453 51 51 GLY CA C 47.312 0.05 1 454 51 51 GLY N N 104.282 0.05 1 455 52 52 ALA H H 8.472 0.05 1 456 52 52 ALA HA H 4.026 0.05 1 457 52 52 ALA HB H 1.503 0.05 1 458 52 52 ALA C C 179.764 0.05 1 459 52 52 ALA CA C 55.097 0.05 1 460 52 52 ALA CB C 18.145 0.05 1 461 52 52 ALA N N 125.594 0.05 1 462 53 53 LEU H H 8.147 0.05 1 463 53 53 LEU HA H 3.969 0.05 1 464 53 53 LEU HB2 H 1.85 0.05 2 465 53 53 LEU HB3 H 1.516 0.05 2 466 53 53 LEU HG H 1.675 0.05 1 467 53 53 LEU HD1 H 0.677 0.05 2 468 53 53 LEU HD2 H 0.761 0.05 2 469 53 53 LEU C C 180.587 0.05 1 470 53 53 LEU CA C 58.124 0.05 1 471 53 53 LEU CB C 41.602 0.05 1 472 53 53 LEU CG C 27.018 0.05 1 473 53 53 LEU CD1 C 23.712 0.05 2 474 53 53 LEU CD2 C 25.854 0.05 2 475 53 53 LEU N N 119.754 0.05 1 476 54 54 TYR H H 7.767 0.05 1 477 54 54 TYR HA H 4.003 0.05 1 478 54 54 TYR HB2 H 2.96 0.05 2 479 54 54 TYR HB3 H 2.68 0.05 2 480 54 54 TYR HD2 H 6.957 0.05 3 481 54 54 TYR HE2 H 6.429 0.05 3 482 54 54 TYR C C 179.45 0.05 1 483 54 54 TYR CA C 63.782 0.05 1 484 54 54 TYR CB C 37.901 0.05 1 485 54 54 TYR CD2 C 131.919 0.05 3 486 54 54 TYR CE2 C 117.705 0.05 3 487 54 54 TYR N N 117.03 0.05 1 488 55 55 ALA H H 8.118 0.05 1 489 55 55 ALA HA H 4.339 0.05 1 490 55 55 ALA HB H 1.584 0.05 1 491 55 55 ALA C C 177.935 0.05 1 492 55 55 ALA CA C 54.607 0.05 1 493 55 55 ALA CB C 18.287 0.05 1 494 55 55 ALA N N 121.831 0.05 1 495 56 56 LYS H H 7.072 0.05 1 496 56 56 LYS HA H 4.581 0.05 1 497 56 56 LYS HB2 H 1.873 0.05 2 498 56 56 LYS HB3 H 1.941 0.05 2 499 56 56 LYS HG3 H 1.569 0.05 2 500 56 56 LYS C C 175.983 0.05 1 501 56 56 LYS CA C 55.356 0.05 1 502 56 56 LYS CB C 32.971 0.05 1 503 56 56 LYS CG C 23.459 0.05 1 504 56 56 LYS N N 113.793 0.05 1 505 57 57 SER H H 7.58 0.05 1 506 57 57 SER HA H 4.273 0.05 1 507 57 57 SER HB3 H 4.219 0.05 2 508 57 57 SER C C 175.532 0.05 1 509 57 57 SER CA C 66.66 0.05 1 510 57 57 SER CB C 66.654 0.05 1 511 57 57 SER N N 117.72 0.05 1 512 58 58 GLU H H 9.25 0.05 1 513 58 58 GLU HA H 4.169 0.05 1 514 58 58 GLU HB2 H 1.667 0.05 2 515 58 58 GLU HG2 H 2.409 0.05 2 516 58 58 GLU HG3 H 2.162 0.05 2 517 58 58 GLU C C 176.339 0.05 1 518 58 58 GLU CA C 57.367 0.05 1 519 58 58 GLU CB C 29.316 0.05 1 520 58 58 GLU CG C 34.747 0.05 1 521 58 58 GLU N N 119.788 0.05 1 522 59 59 PHE H H 8.234 0.05 1 523 59 59 PHE HA H 4.506 0.05 1 524 59 59 PHE HB3 H 3.513 0.05 2 525 59 59 PHE HD1 H 7.443 0.05 3 526 59 59 PHE HE1 H 7.016 0.05 3 527 59 59 PHE C C 175.826 0.05 1 528 59 59 PHE CA C 58.357 0.05 1 529 59 59 PHE CB C 39.553 0.05 1 530 59 59 PHE CD1 C 132.338 0.05 3 531 59 59 PHE CE1 C 131.218 0.05 3 532 59 59 PHE N N 117.456 0.05 1 533 60 60 LYS H H 7.35 0.05 1 534 60 60 LYS HA H 4.377 0.05 1 535 60 60 LYS HB3 H 2.223 0.05 2 536 60 60 LYS HG2 H 1.477 0.05 2 537 60 60 LYS HG3 H 1.359 0.05 2 538 60 60 LYS C C 175.738 0.05 1 539 60 60 LYS CA C 58.693 0.05 1 540 60 60 LYS CB C 31.879 0.05 1 541 60 60 LYS CG C 23.081 0.05 1 542 60 60 LYS N N 120.866 0.05 1 543 61 61 ASP H H 8.473 0.05 1 544 61 61 ASP HA H 4.623 0.05 1 545 61 61 ASP HB2 H 2.704 0.05 2 546 61 61 ASP HB3 H 2.663 0.05 2 547 61 61 ASP C C 175.767 0.05 1 548 61 61 ASP CA C 54.042 0.05 1 549 61 61 ASP CB C 42.289 0.05 1 550 61 61 ASP N N 117.103 0.05 1 551 62 62 ARG H H 7.908 0.05 1 552 62 62 ARG HA H 4.33 0.05 1 553 62 62 ARG HB2 H 1.622 0.05 2 554 62 62 ARG HB3 H 1.472 0.05 2 555 62 62 ARG HG2 H 1.216 0.05 2 556 62 62 ARG HG3 H 1.144 0.05 2 557 62 62 ARG C C 173.263 0.05 1 558 62 62 ARG CA C 56.512 0.05 1 559 62 62 ARG CB C 34.342 0.05 1 560 62 62 ARG CG C 26.767 0.05 1 561 62 62 ARG N N 119.079 0.05 1 562 63 63 VAL H H 7.34 0.05 1 563 63 63 VAL HA H 5.125 0.05 1 564 63 63 VAL HB H 1.577 0.05 1 565 63 63 VAL HG1 H 0.84 0.05 2 566 63 63 VAL HG2 H 0.161 0.05 2 567 63 63 VAL C C 174.654 0.05 1 568 63 63 VAL CA C 60.408 0.05 1 569 63 63 VAL CB C 35.256 0.05 1 570 63 63 VAL CG1 C 21.96 0.05 2 571 63 63 VAL CG2 C 20.406 0.05 2 572 63 63 VAL N N 119.111 0.05 1 573 64 64 VAL H H 8.587 0.05 1 574 64 64 VAL HA H 4.151 0.05 1 575 64 64 VAL HB H 1.829 0.05 1 576 64 64 VAL HG2 H 0.703 0.05 2 577 64 64 VAL C C 172.894 0.05 1 578 64 64 VAL CA C 60.835 0.05 1 579 64 64 VAL CB C 35.348 0.05 1 580 64 64 VAL CG2 C 22.408 0.05 2 581 64 64 VAL N N 127.64 0.05 1 582 65 65 ILE H H 8.602 0.05 1 583 65 65 ILE HA H 4.459 0.05 1 584 65 65 ILE HB H 2.188 0.05 1 585 65 65 ILE HG12 H 1.554 0.05 2 586 65 65 ILE HG13 H 1.027 0.05 2 587 65 65 ILE HG2 H 0.38 0.05 1 588 65 65 ILE HD1 H 0.336 0.05 1 589 65 65 ILE CA C 57.578 0.05 1 590 65 65 ILE CB C 35.262 0.05 1 591 65 65 ILE CG1 C 26.93 0.05 1 592 65 65 ILE CG2 C 18.108 0.05 1 593 65 65 ILE CD1 C 10.147 0.05 1 594 65 65 ILE N N 128.431 0.05 1 595 66 66 ALA H H 9.501 0.05 1 596 66 66 ALA HA H 5.932 0.05 1 597 66 66 ALA HB H 0.95 0.05 1 598 66 66 ALA C C 177.009 0.05 1 599 66 66 ALA CA C 50.239 0.05 1 600 66 66 ALA CB C 23.652 0.05 1 601 66 66 ALA N N 127.568 0.05 1 602 67 67 LYS H H 8.985 0.05 1 603 67 67 LYS HA H 5.587 0.05 1 604 67 67 LYS HB2 H 1.937 0.05 2 605 67 67 LYS HB3 H 1.665 0.05 2 606 67 67 LYS C C 171.675 0.05 1 607 67 67 LYS CA C 54.558 0.05 1 608 67 67 LYS CB C 36.852 0.05 1 609 67 67 LYS N N 120.245 0.05 1 610 68 68 VAL H H 9.002 0.05 1 611 68 68 VAL HA H 4.814 0.05 1 612 68 68 VAL HB H 1.771 0.05 1 613 68 68 VAL HG2 H 0.706 0.05 2 614 68 68 VAL C C 171.628 0.05 1 615 68 68 VAL CA C 58.52 0.05 1 616 68 68 VAL CB C 35.63 0.05 1 617 68 68 VAL N N 117.002 0.05 1 618 69 69 ASP H H 8.58 0.05 1 619 69 69 ASP HA H 3.392 0.05 1 620 69 69 ASP HB2 H 2.285 0.05 2 621 69 69 ASP HB3 H 2.482 0.05 2 622 69 69 ASP C C 177.345 0.05 1 623 69 69 ASP CA C 51.703 0.05 1 624 69 69 ASP CB C 38.566 0.05 1 625 69 69 ASP N N 126.21 0.05 1 626 70 70 ALA H H 8.463 0.05 1 627 70 70 ALA HA H 4.639 0.05 1 628 70 70 ALA HB H 1.805 0.05 1 629 70 70 ALA C C 176.35 0.05 1 630 70 70 ALA CA C 52.765 0.05 1 631 70 70 ALA CB C 19.451 0.05 1 632 70 70 ALA N N 131.88 0.05 1 633 71 71 THR H H 8.7 0.1 1 634 71 71 THR HA H 4.551 0.05 1 635 71 71 THR HB H 4.478 0.05 1 636 71 71 THR HG2 H 1.142 0.05 1 637 71 71 THR C C 175.055 0.05 1 638 71 71 THR CA C 62.523 0.05 1 639 71 71 THR CB C 69.097 0.05 1 640 71 71 THR CG2 C 23.091 0.05 1 641 71 71 THR N N 109.337 0.05 1 642 72 72 ALA H H 6.719 0.05 1 643 72 72 ALA HA H 4.656 0.05 1 644 72 72 ALA HB H 1.284 0.05 1 645 72 72 ALA C C 175.778 0.05 1 646 72 72 ALA CA C 50.987 0.05 1 647 72 72 ALA CB C 21.748 0.05 1 648 72 72 ALA N N 123.255 0.05 1 649 73 73 ASN H H 7.1 0.05 1 650 73 73 ASN HA H 4.953 0.05 1 651 73 73 ASN HB2 H 2.54 0.05 2 652 73 73 ASN HB3 H 1.98 0.05 2 653 73 73 ASN HD21 H 7.48 0.05 2 654 73 73 ASN HD22 H 8.327 0.05 2 655 73 73 ASN C C 172.362 0.05 1 656 73 73 ASN CA C 52.466 0.05 1 657 73 73 ASN CB C 43.124 0.05 1 658 73 73 ASN N N 115.018 0.05 1 659 73 73 ASN ND2 N 118.609 0.05 1 660 74 74 ASP H H 8.605 0.05 1 661 74 74 ASP HA H 4.68 0.05 1 662 74 74 ASP HB3 H 2.593 0.05 2 663 74 74 ASP C C 174.934 0.05 1 664 74 74 ASP CA C 54.549 0.05 1 665 74 74 ASP CB C 38.916 0.05 1 666 74 74 ASP N N 123.78 0.05 1 667 75 75 VAL H H 7.889 0.05 1 668 75 75 VAL HA H 3.876 0.05 1 669 75 75 VAL HB H 2.066 0.05 1 670 75 75 VAL HG1 H 0.892 0.05 2 671 75 75 VAL HG2 H 1.099 0.05 2 672 75 75 VAL C C 178.849 0.05 1 673 75 75 VAL CA C 59.12 0.05 1 674 75 75 VAL CB C 30.431 0.05 1 675 75 75 VAL CG1 C 21.469 0.05 2 676 75 75 VAL CG2 C 17.756 0.05 2 677 75 75 VAL N N 115.571 0.05 1 678 76 76 PRO HA H 4.168 0.05 1 679 76 76 PRO HB2 H 2.101 0.05 2 680 76 76 PRO HB3 H 1.832 0.05 2 681 76 76 PRO HG2 H 1.753 0.05 2 682 76 76 PRO HD2 H 3.031 0.05 2 683 76 76 PRO HD3 H 2.434 0.05 2 684 76 76 PRO CA C 62.304 0.05 1 685 76 76 PRO CB C 31.347 0.05 1 686 76 76 PRO CG C 27.698 0.05 1 687 76 76 PRO CD C 49.362 0.05 1 688 77 77 ASP H H 7.491 0.05 1 689 77 77 ASP HA H 4.145 0.05 1 690 77 77 ASP HB2 H 1.768 0.05 2 691 77 77 ASP HB3 H 1.626 0.05 2 692 77 77 ASP C C 173.922 0.05 1 693 77 77 ASP CA C 54.282 0.05 1 694 77 77 ASP CB C 42.877 0.05 1 695 77 77 ASP N N 116.195 0.05 1 696 78 78 GLU H H 8.411 0.05 1 697 78 78 GLU HA H 4.23 0.05 1 698 78 78 GLU HB2 H 1.77 0.05 2 699 78 78 GLU HB3 H 1.857 0.05 2 700 78 78 GLU HG2 H 2.191 0.05 2 701 78 78 GLU HG3 H 2.025 0.05 2 702 78 78 GLU C C 175.609 0.05 1 703 78 78 GLU CA C 55.707 0.05 1 704 78 78 GLU CB C 29.629 0.05 1 705 78 78 GLU CG C 36.198 0.05 1 706 78 78 GLU N N 122.307 0.05 1 707 79 79 ILE H H 8.351 0.05 1 708 79 79 ILE HA H 4.063 0.05 1 709 79 79 ILE HB H 1.773 0.05 1 710 79 79 ILE HG12 H 0.818 0.05 2 711 79 79 ILE HG13 H 0.916 0.05 2 712 79 79 ILE HG2 H 0.306 0.05 1 713 79 79 ILE HD1 H 0.05 0.05 1 714 79 79 ILE C C 175.436 0.05 1 715 79 79 ILE CA C 58.761 0.05 1 716 79 79 ILE CB C 37.58 0.05 1 717 79 79 ILE CG1 C 26.027 0.05 1 718 79 79 ILE CG2 C 17.937 0.05 1 719 79 79 ILE CD1 C 10.489 0.05 1 720 79 79 ILE N N 127.137 0.05 1 721 80 80 GLN H H 8.619 0.05 1 722 80 80 GLN HA H 4.365 0.05 1 723 80 80 GLN HB2 H 1.8 0.05 2 724 80 80 GLN HB3 H 1.958 0.05 2 725 80 80 GLN HG3 H 2.207 0.05 2 726 80 80 GLN HE21 H 7.389 0.05 2 727 80 80 GLN HE22 H 6.636 0.05 2 728 80 80 GLN C C 174.924 0.05 1 729 80 80 GLN CA C 55.52 0.05 1 730 80 80 GLN CB C 29.305 0.05 1 731 80 80 GLN CG C 33.722 0.05 1 732 80 80 GLN N N 125.328 0.05 1 733 80 80 GLN NE2 N 111.836 0.05 1 734 81 81 GLY H H 7.005 0.05 1 735 81 81 GLY HA2 H 3.624 0.05 2 736 81 81 GLY HA3 H 3.812 0.05 2 737 81 81 GLY C C 170.446 0.05 1 738 81 81 GLY CA C 44.036 0.05 1 739 81 81 GLY N N 107.257 0.05 1 740 82 82 PHE H H 8.453 0.05 1 741 82 82 PHE HA H 5.063 0.05 1 742 82 82 PHE HB2 H 3.024 0.05 2 743 82 82 PHE HB3 H 2.836 0.05 2 744 82 82 PHE HD2 H 7.107 0.05 3 745 82 82 PHE C C 173.613 0.05 1 746 82 82 PHE CA C 54.519 0.05 1 747 82 82 PHE CB C 42.375 0.05 1 748 82 82 PHE CD2 C 131.317 0.05 3 749 82 82 PHE N N 116.914 0.05 1 750 83 83 PRO HA H 5.294 0.05 1 751 83 83 PRO HB2 H 1.77 0.05 2 752 83 83 PRO HB3 H 2.968 0.05 2 753 83 83 PRO HG2 H 1.905 0.05 2 754 83 83 PRO HG3 H 1.86 0.05 2 755 83 83 PRO HD3 H 3.577 0.05 2 756 83 83 PRO CA C 63.324 0.106 1 757 83 83 PRO CB C 34.36 0.05 1 758 83 83 PRO CG C 24.247 0.05 1 759 83 83 PRO CD C 49.706 0.05 1 760 84 84 THR H H 8.579 0.05 1 761 84 84 THR HA H 4.61 0.05 1 762 84 84 THR HB H 4.081 0.05 1 763 84 84 THR HG2 H 1.28 0.05 1 764 84 84 THR C C 172.254 0.05 1 765 84 84 THR CA C 62.474 0.05 1 766 84 84 THR CB C 72.045 0.05 1 767 84 84 THR CG2 C 20.913 0.05 1 768 84 84 THR N N 116.598 0.05 1 769 85 85 ILE H H 9.828 0.05 1 770 85 85 ILE HA H 5.357 0.05 1 771 85 85 ILE HB H 1.708 0.05 1 772 85 85 ILE HG12 H 0.753 0.05 2 773 85 85 ILE HG13 H 1.583 0.05 2 774 85 85 ILE HG2 H 0.786 0.05 1 775 85 85 ILE HD1 H 0.809 0.05 1 776 85 85 ILE C C 174.165 0.05 1 777 85 85 ILE CA C 60.508 0.05 1 778 85 85 ILE CB C 41.16 0.05 1 779 85 85 ILE CG1 C 28.519 0.05 1 780 85 85 ILE CG2 C 17.948 0.05 1 781 85 85 ILE CD1 C 13.889 0.05 1 782 85 85 ILE N N 130.619 0.05 1 783 86 86 LYS H H 9.224 0.05 1 784 86 86 LYS HA H 5.658 0.05 1 785 86 86 LYS HB2 H 1.879 0.05 2 786 86 86 LYS HB3 H 1.814 0.05 2 787 86 86 LYS HE2 H 2.741 0.05 2 788 86 86 LYS HE3 H 2.553 0.05 2 789 86 86 LYS C C 173.827 0.05 1 790 86 86 LYS CA C 54.479 0.05 1 791 86 86 LYS CB C 38.602 0.05 1 792 86 86 LYS CE C 41.675 0.05 1 793 86 86 LYS N N 124.301 0.05 1 794 87 87 LEU H H 9.485 0.05 1 795 87 87 LEU HA H 5.545 0.05 1 796 87 87 LEU HB2 H 1.683 0.05 2 797 87 87 LEU HB3 H 1.424 0.05 2 798 87 87 LEU HG H 0.391 0.05 1 799 87 87 LEU HD1 H 0.696 0.05 2 800 87 87 LEU C C 175.101 0.05 1 801 87 87 LEU CA C 52.916 0.05 1 802 87 87 LEU CB C 46.275 0.05 1 803 87 87 LEU CG C 27.832 0.05 1 804 87 87 LEU CD1 C 24.098 0.05 2 805 87 87 LEU N N 121.967 0.05 1 806 88 88 TYR H H 9.898 0.05 1 807 88 88 TYR HA H 4.806 0.05 1 808 88 88 TYR HB3 H 2.948 0.05 2 809 88 88 TYR HD1 H 7 0.05 3 810 88 88 TYR HE1 H 6.374 0.05 3 811 88 88 TYR C C 175.019 0.05 1 812 88 88 TYR CA C 53.053 0.05 1 813 88 88 TYR CB C 39.688 0.05 1 814 88 88 TYR CD1 C 132.915 0.05 3 815 88 88 TYR CE1 C 117.01 0.05 3 816 88 88 TYR N N 129.029 0.05 1 817 89 89 PRO HA H 4.682 0.05 1 818 89 89 PRO HB3 H 2.332 0.05 2 819 89 89 PRO HG2 H 1.676 0.05 2 820 89 89 PRO HD2 H 4.41 0.05 2 821 89 89 PRO HD3 H 3.602 0.05 2 822 89 89 PRO C C 176.118 0.05 1 823 89 89 PRO CA C 61.89 0.05 1 824 89 89 PRO CB C 32.35 0.05 1 825 89 89 PRO CG C 26.718 0.05 1 826 89 89 PRO CD C 52.19 0.05 1 827 90 90 ALA H H 9.446 0.05 1 828 90 90 ALA HA H 3.803 0.05 1 829 90 90 ALA HB H 1.024 0.05 1 830 90 90 ALA C C 177.557 0.05 1 831 90 90 ALA CA C 54.127 0.05 1 832 90 90 ALA CB C 18.487 0.05 1 833 90 90 ALA N N 128.945 0.05 1 834 91 91 GLY H H 8.486 0.05 1 835 91 91 GLY HA3 H 3.98 0.05 2 836 91 91 GLY C C 174.44 0.05 1 837 91 91 GLY CA C 45.308 0.05 1 838 91 91 GLY N N 111.622 0.05 1 839 92 92 ALA H H 7.815 0.05 1 840 92 92 ALA HA H 4.834 0.05 1 841 92 92 ALA HB H 1.197 0.05 1 842 92 92 ALA C C 177.015 0.05 1 843 92 92 ALA CA C 51.047 0.05 1 844 92 92 ALA CB C 18.225 0.05 1 845 92 92 ALA N N 125.425 0.05 1 846 93 93 LYS H H 9.05 0.05 1 847 93 93 LYS HA H 4.011 0.05 1 848 93 93 LYS HB3 H 1.989 0.05 2 849 93 93 LYS C C 177.571 0.05 1 850 93 93 LYS CA C 56.49 0.05 1 851 93 93 LYS CB C 29.872 0.05 1 852 93 93 LYS N N 117.272 0.05 1 853 94 94 GLY H H 8.469 0.05 1 854 94 94 GLY HA3 H 4.237 0.05 2 855 94 94 GLY C C 173.821 0.102 1 856 94 94 GLY CA C 44.762 0.05 1 857 94 94 GLY N N 103.056 0.05 1 858 95 95 GLN H H 7.59 0.05 1 859 95 95 GLN HA H 4.77 0.05 1 860 95 95 GLN HB2 H 1.634 0.05 2 861 95 95 GLN HB3 H 1.833 0.05 2 862 95 95 GLN HG3 H 2.184 0.05 2 863 95 95 GLN HE21 H 7.432 0.05 2 864 95 95 GLN HE22 H 6.757 0.05 2 865 95 95 GLN C C 171.082 0.05 1 866 95 95 GLN CA C 53.816 0.05 1 867 95 95 GLN CB C 30.196 0.05 1 868 95 95 GLN N N 119.551 0.05 1 869 95 95 GLN NE2 N 111.888 0.05 1 870 96 96 PRO HA H 4.567 0.05 1 871 96 96 PRO HB2 H 0.943 0.05 2 872 96 96 PRO HB3 H 0.542 0.05 2 873 96 96 PRO HG2 H 1.749 0.05 2 874 96 96 PRO HD2 H 3.303 0.05 1 875 96 96 PRO HD3 H 3.455 0.05 2 876 96 96 PRO CA C 62.708 0.05 1 877 96 96 PRO CB C 31.351 0.05 1 878 96 96 PRO CG C 27.034 0.05 1 879 96 96 PRO CD C 49.733 0.05 1 880 97 97 VAL H H 8.704 0.05 1 881 97 97 VAL HA H 4.419 0.05 1 882 97 97 VAL HB H 1.944 0.05 1 883 97 97 VAL HG1 H 1.091 0.05 2 884 97 97 VAL HG2 H 0.956 0.05 2 885 97 97 VAL C C 176.367 0.05 1 886 97 97 VAL CA C 60.787 0.05 1 887 97 97 VAL CB C 34.546 0.05 1 888 97 97 VAL CG1 C 22.499 0.05 2 889 97 97 VAL CG2 C 20.792 0.05 2 890 97 97 VAL N N 120.785 0.05 1 891 98 98 THR H H 9.312 0.05 1 892 98 98 THR HA H 4.674 0.05 1 893 98 98 THR HB H 4.065 0.05 1 894 98 98 THR HG2 H 1.284 0.05 1 895 98 98 THR C C 173.415 0.05 1 896 98 98 THR CA C 63.753 0.05 1 897 98 98 THR CB C 69.119 0.05 1 898 98 98 THR CG2 C 21.748 0.05 1 899 98 98 THR N N 125.938 0.05 1 900 99 99 TYR H H 8.926 0.05 1 901 99 99 TYR HA H 3.751 0.05 1 902 99 99 TYR HB2 H 2.539 0.05 2 903 99 99 TYR HB3 H 1.97 0.05 2 904 99 99 TYR HD1 H 7.116 0.05 3 905 99 99 TYR HE1 H 6.433 0.05 3 906 99 99 TYR C C 175.138 0.05 1 907 99 99 TYR CA C 58.428 0.05 1 908 99 99 TYR CB C 39.091 0.05 1 909 99 99 TYR CD1 C 129.602 0.05 3 910 99 99 TYR CE1 C 117.705 0.05 3 911 99 99 TYR N N 129.523 0.05 1 912 100 100 SER H H 8.097 0.05 1 913 100 100 SER HA H 4.401 0.05 1 914 100 100 SER HB2 H 3.918 0.05 2 915 100 100 SER HB3 H 3.861 0.05 2 916 100 100 SER CA C 56.684 0.05 1 917 100 100 SER CB C 63.919 0.05 1 918 100 100 SER N N 122.793 0.05 1 919 101 101 GLY H H 5.37 0.05 1 920 101 101 GLY HA2 H 4.128 0.05 2 921 101 101 GLY HA3 H 4.184 0.05 2 922 101 101 GLY C C 173.659 0.05 1 923 101 101 GLY CA C 44.727 0.05 1 924 101 101 GLY N N 107.514 0.05 1 925 102 102 SER H H 7.857 0.05 1 926 102 102 SER HA H 4.081 0.05 1 927 102 102 SER HB2 H 3.727 0.05 2 928 102 102 SER HB3 H 3.579 0.05 2 929 102 102 SER C C 175.786 0.05 1 930 102 102 SER CA C 56.519 0.05 1 931 102 102 SER CB C 63.992 0.05 1 932 102 102 SER N N 114.274 0.05 1 933 103 103 ARG H H 9.552 0.05 1 934 103 103 ARG HA H 4.679 0.05 1 935 103 103 ARG CA C 56.757 0.05 1 936 103 103 ARG N N 118.126 0.05 1 937 104 104 THR H H 7.227 0.05 1 938 104 104 THR HA H 4.434 0.05 1 939 104 104 THR HB H 4.611 0.05 1 940 104 104 THR HG2 H 1.253 0.05 1 941 104 104 THR C C 174.488 0.05 1 942 104 104 THR CA C 59.016 0.05 1 943 104 104 THR CB C 70.935 0.05 1 944 104 104 THR CG2 C 21.761 0.05 1 945 104 104 THR N N 107.451 0.05 1 946 105 105 VAL H H 8.807 0.05 1 947 105 105 VAL HA H 3.434 0.05 1 948 105 105 VAL HB H 1.923 0.05 1 949 105 105 VAL HG1 H 1.138 0.05 2 950 105 105 VAL HG2 H 0.938 0.05 2 951 105 105 VAL C C 177.317 0.05 1 952 105 105 VAL CA C 67.984 0.05 1 953 105 105 VAL CB C 30.484 0.05 1 954 105 105 VAL CG1 C 25.036 0.05 2 955 105 105 VAL CG2 C 21.196 0.05 2 956 105 105 VAL N N 122.165 0.05 1 957 106 106 GLU H H 8.836 0.05 1 958 106 106 GLU HA H 3.928 0.103 1 959 106 106 GLU HB2 H 2.026 0.05 2 960 106 106 GLU HG2 H 2.348 0.05 2 961 106 106 GLU HG3 H 2.302 0.05 2 962 106 106 GLU C C 178.799 0.05 1 963 106 106 GLU CA C 60.287 0.05 1 964 106 106 GLU CB C 27.147 0.05 1 965 106 106 GLU CG C 36.494 0.05 1 966 106 106 GLU N N 115.861 0.05 1 967 107 107 ASP H H 7.93 0.05 1 968 107 107 ASP HA H 4.555 0.05 1 969 107 107 ASP HB3 H 2.721 0.05 2 970 107 107 ASP C C 178.568 0.05 1 971 107 107 ASP CA C 57.752 0.05 1 972 107 107 ASP CB C 42.218 0.05 1 973 107 107 ASP N N 120.463 0.05 1 974 108 108 LEU H H 8.066 0.05 1 975 108 108 LEU HA H 4.104 0.05 1 976 108 108 LEU HB2 H 2.091 0.05 2 977 108 108 LEU HB3 H 1.209 0.05 2 978 108 108 LEU HG H 1.482 0.05 1 979 108 108 LEU HD1 H 0.05 0.05 2 980 108 108 LEU HD2 H 0.629 0.05 2 981 108 108 LEU C C 178.531 0.05 1 982 108 108 LEU CA C 57.982 0.05 1 983 108 108 LEU CB C 42.542 0.05 1 984 108 108 LEU CG C 27.203 0.05 1 985 108 108 LEU CD1 C 22.973 0.05 2 986 108 108 LEU CD2 C 24.756 0.05 2 987 108 108 LEU N N 122.17 0.05 1 988 109 109 ILE H H 8.296 0.05 1 989 109 109 ILE HA H 4.009 0.05 1 990 109 109 ILE HB H 1.799 0.05 1 991 109 109 ILE HG12 H 1.045 0.05 2 992 109 109 ILE HG2 H 0.982 0.05 1 993 109 109 ILE HD1 H 0.772 0.05 1 994 109 109 ILE C C 177.699 0.05 1 995 109 109 ILE CA C 65.662 0.05 1 996 109 109 ILE CB C 38.84 0.05 1 997 109 109 ILE CG1 C 28.728 0.05 1 998 109 109 ILE CG2 C 16.762 0.05 1 999 109 109 ILE CD1 C 14.943 0.05 1 1000 109 109 ILE N N 120.415 0.05 1 1001 110 110 LYS H H 7.38 0.05 1 1002 110 110 LYS HA H 3.963 0.05 1 1003 110 110 LYS HB3 H 2.055 0.05 2 1004 110 110 LYS C C 1.77708 0.05 1 1005 110 110 LYS CA C 59.865 0.05 1 1006 110 110 LYS CB C 32.551 0.05 1 1007 110 110 LYS N N 118.396 0.05 1 1008 111 111 PHE H H 8.089 0.05 1 1009 111 111 PHE HA H 4.553 0.05 1 1010 111 111 PHE HB2 H 3.51 0.05 2 1011 111 111 PHE HB3 H 3.655 0.05 2 1012 111 111 PHE HD2 H 7 0.05 3 1013 111 111 PHE HE2 H 7.376 0.05 3 1014 111 111 PHE C C 178.578 0.05 1 1015 111 111 PHE CA C 60.703 0.05 1 1016 111 111 PHE CB C 39.827 0.05 1 1017 111 111 PHE CD2 C 132.915 0.05 3 1018 111 111 PHE CE2 C 130.67 0.05 3 1019 111 111 PHE N N 119.281 0.05 1 1020 112 112 ILE H H 8.284 0.05 1 1021 112 112 ILE HA H 3.236 0.05 1 1022 112 112 ILE HB H 2.216 0.05 1 1023 112 112 ILE HG12 H 0.613 0.05 2 1024 112 112 ILE HG2 H 0.692 0.05 1 1025 112 112 ILE HD1 H 0.707 0.05 1 1026 112 112 ILE C C 178.826 0.05 1 1027 112 112 ILE CA C 65.832 0.05 1 1028 112 112 ILE CB C 38.515 0.05 1 1029 112 112 ILE CG1 C 30.253 0.05 1 1030 112 112 ILE CG2 C 17.509 0.05 1 1031 112 112 ILE CD1 C 15.407 0.05 1 1032 112 112 ILE N N 122.159 0.05 1 1033 113 113 ALA H H 8.783 0.05 1 1034 113 113 ALA HA H 3.786 0.05 1 1035 113 113 ALA HB H 1.318 0.05 1 1036 113 113 ALA C C 179.73 0.05 1 1037 113 113 ALA CA C 55.034 0.05 1 1038 113 113 ALA CB C 18.393 0.05 1 1039 113 113 ALA N N 123.938 0.05 1 1040 114 114 GLU H H 8.384 0.05 1 1041 114 114 GLU HA H 4.011 0.05 1 1042 114 114 GLU HB2 H 2.071 0.05 2 1043 114 114 GLU HG2 H 2.529 0.05 2 1044 114 114 GLU HG3 H 2.188 0.05 2 1045 114 114 GLU C C 178.085 0.05 1 1046 114 114 GLU CA C 56.49 0.05 1 1047 114 114 GLU CB C 29.147 0.05 1 1048 114 114 GLU CG C 37.043 0.05 1 1049 114 114 GLU N N 113.226 0.05 1 1050 115 115 ASN H H 7.189 0.05 1 1051 115 115 ASN HA H 4.731 0.05 1 1052 115 115 ASN HB2 H 1.906 0.05 2 1053 115 115 ASN HB3 H 2.208 0.05 2 1054 115 115 ASN HD21 H 7.554 0.05 2 1055 115 115 ASN HD22 H 7.287 0.05 2 1056 115 115 ASN C C 174.289 0.05 1 1057 115 115 ASN CA C 53.806 0.05 1 1058 115 115 ASN CB C 41.489 0.05 1 1059 115 115 ASN N N 112.351 0.05 1 1060 115 115 ASN ND2 N 120.113 0.05 1 1061 116 116 GLY H H 7.775 0.05 1 1062 116 116 GLY HA2 H 4.008 0.05 2 1063 116 116 GLY HA3 H 3.693 0.05 2 1064 116 116 GLY C C 172.95 0.05 1 1065 116 116 GLY CA C 43.78 0.05 1 1066 116 116 GLY N N 107.758 0.05 1 1067 117 117 LYS H H 10.526 0.05 1 1068 117 117 LYS HA H 4.199 0.05 1 1069 117 117 LYS HB2 H 1.015 0.05 2 1070 117 117 LYS HB3 H 2.112 0.05 2 1071 117 117 LYS C C 179.529 0.05 1 1072 117 117 LYS CA C 59.425 0.05 1 1073 117 117 LYS CB C 33.561 0.05 1 1074 117 117 LYS N N 125.522 0.05 1 1075 118 118 TYR H H 8.637 0.05 1 1076 118 118 TYR HA H 4.279 0.05 1 1077 118 118 TYR HB2 H 2.56 0.05 2 1078 118 118 TYR HB3 H 3.201 0.05 2 1079 118 118 TYR HD1 H 7.295 0.05 3 1080 118 118 TYR HE1 H 6.803 0.05 3 1081 118 118 TYR C C 174.252 0.05 1 1082 118 118 TYR CA C 59.777 0.05 1 1083 118 118 TYR CB C 37.532 0.05 1 1084 118 118 TYR CD1 C 133.331 0.05 3 1085 118 118 TYR CE1 C 118.21 0.05 3 1086 118 118 TYR N N 114.847 0.05 1 1087 119 119 LYS H H 7.491 0.05 1 1088 119 119 LYS HA H 4.414 0.05 1 1089 119 119 LYS HB2 H 1.756 0.05 2 1090 119 119 LYS HB3 H 1.976 0.05 2 1091 119 119 LYS C C 176.604 0.05 1 1092 119 119 LYS CA C 55.716 0.05 1 1093 119 119 LYS CB C 28.96 0.05 1 1094 119 119 LYS N N 119.015 0.05 1 1095 120 120 ALA H H 8.086 0.05 1 1096 120 120 ALA HA H 2.976 0.05 1 1097 120 120 ALA HB H 0.808 0.05 1 1098 120 120 ALA C C 174.309 0.05 1 1099 120 120 ALA CA C 52.668 0.05 1 1100 120 120 ALA CB C 20.561 0.05 1 1101 120 120 ALA N N 122.9 0.05 1 1102 121 121 ALA H H 7.257 0.05 1 1103 121 121 ALA HA H 3.955 0.05 1 1104 121 121 ALA HB H 1.222 0.05 1 1105 121 121 ALA C C 181.393 0.05 1 1106 121 121 ALA CA C 53.794 0.05 1 1107 121 121 ALA CB C 21.444 0.05 1 1108 121 121 ALA N N 131.079 0.05 1 stop_ save_