data_25400 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of firefly light organ fatty acid binding protein (lcFABP) ; _BMRB_accession_number 25400 _BMRB_flat_file_name bmr25400.str _Entry_type original _Submission_date 2014-12-18 _Accession_date 2014-12-18 _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 Tseng Kai-Li . . 2 Lyu Ping-Chiang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 713 "13C chemical shifts" 512 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-09 update BMRB 'update entry citation' 2016-01-19 original author 'original release' stop_ _Original_release_date 2016-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (15)N and (13)C resonance assignments of light organ-associated fatty acid-binding protein of Taiwanese fireflies ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26373428 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tseng Kai-Li . . 2 Lee Yi-Zong . . 3 Chen Yun-Ru . . 4 Lyu Ping-Chiang . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 74 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name lcFABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lcFABP $lcFABP stop_ _System_molecular_weight 14434 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_lcFABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lcFABP _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MVQLAGTYKLEKNENFEEYL AALGVPQDSIKKANSPGVVY EIIVNGNKFTFKSSSGMNST LIVNEEVEEVLGTVNMNIKS FTKLEGSKLVVNSELPDGRK GTRTYEFCDKGFVLTMCAGD MVAKRYFIRT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLN 4 LEU 5 ALA 6 GLY 7 THR 8 TYR 9 LYS 10 LEU 11 GLU 12 LYS 13 ASN 14 GLU 15 ASN 16 PHE 17 GLU 18 GLU 19 TYR 20 LEU 21 ALA 22 ALA 23 LEU 24 GLY 25 VAL 26 PRO 27 GLN 28 ASP 29 SER 30 ILE 31 LYS 32 LYS 33 ALA 34 ASN 35 SER 36 PRO 37 GLY 38 VAL 39 VAL 40 TYR 41 GLU 42 ILE 43 ILE 44 VAL 45 ASN 46 GLY 47 ASN 48 LYS 49 PHE 50 THR 51 PHE 52 LYS 53 SER 54 SER 55 SER 56 GLY 57 MET 58 ASN 59 SER 60 THR 61 LEU 62 ILE 63 VAL 64 ASN 65 GLU 66 GLU 67 VAL 68 GLU 69 GLU 70 VAL 71 LEU 72 GLY 73 THR 74 VAL 75 ASN 76 MET 77 ASN 78 ILE 79 LYS 80 SER 81 PHE 82 THR 83 LYS 84 LEU 85 GLU 86 GLY 87 SER 88 LYS 89 LEU 90 VAL 91 VAL 92 ASN 93 SER 94 GLU 95 LEU 96 PRO 97 ASP 98 GLY 99 ARG 100 LYS 101 GLY 102 THR 103 ARG 104 THR 105 TYR 106 GLU 107 PHE 108 CYS 109 ASP 110 LYS 111 GLY 112 PHE 113 VAL 114 LEU 115 THR 116 MET 117 CYS 118 ALA 119 GLY 120 ASP 121 MET 122 VAL 123 ALA 124 LYS 125 ARG 126 TYR 127 PHE 128 ILE 129 ARG 130 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI JN222802 lcFABP . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lcFABP beetles 1071519 Eukaryota Metazoa Luciola cerata stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $lcFABP 'recombinant technology' . Escherichia coli BL21(DE3) pET23a 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 $lcFABP 0.9 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' L-Arg 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'graphic display' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 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' 0.12 . M pH 5.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D CC(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D HBHA(CO)NH' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lcFABP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.988 0.003 1 2 1 1 MET HB2 H 1.981 0.001 2 3 1 1 MET HB3 H 1.981 0.001 2 4 1 1 MET C C 172.37 0.027 1 5 1 1 MET CA C 54.761 0.013 1 6 1 1 MET CB C 32.835 0.041 1 7 2 2 VAL H H 8.299 0.004 1 8 2 2 VAL HA H 3.868 0.012 1 9 2 2 VAL HB H 1.768 0.011 1 10 2 2 VAL HG1 H 0.62 0.006 2 11 2 2 VAL HG2 H 0.774 0.017 2 12 2 2 VAL C C 174.439 0.068 1 13 2 2 VAL CA C 62.134 0.045 1 14 2 2 VAL CB C 32.662 0.107 1 15 2 2 VAL CG1 C 20.918 0.029 2 16 2 2 VAL N N 124.166 0.059 1 17 3 3 GLN H H 8.496 0.006 1 18 3 3 GLN HA H 4.075 0.047 1 19 3 3 GLN HB2 H 1.903 0.016 2 20 3 3 GLN HB3 H 1.814 0.01 2 21 3 3 GLN HG2 H 2.278 0.009 2 22 3 3 GLN HG3 H 2.278 0.009 2 23 3 3 GLN HE21 H 7.427 0.006 2 24 3 3 GLN HE22 H 6.738 0.002 2 25 3 3 GLN C C 174.016 0.117 1 26 3 3 GLN CA C 55.238 0.084 1 27 3 3 GLN CB C 29.191 0.081 1 28 3 3 GLN CG C 33.625 0.024 1 29 3 3 GLN N N 126.701 0.046 1 30 3 3 GLN NE2 N 112.136 0.096 1 31 4 4 LEU H H 7.899 0.004 1 32 4 4 LEU HA H 3.54 0.006 1 33 4 4 LEU HB2 H 0.419 0.012 2 34 4 4 LEU HB3 H 1.071 0.01 2 35 4 4 LEU HG H 0.456 0.015 1 36 4 4 LEU HD1 H 0.417 0.01 2 37 4 4 LEU HD2 H -0.04 0.017 2 38 4 4 LEU C C 178.683 0.032 1 39 4 4 LEU CA C 56.542 0.036 1 40 4 4 LEU CB C 41.592 0.04 1 41 4 4 LEU CG C 28.057 0.09 1 42 4 4 LEU CD1 C 24.631 0.124 2 43 4 4 LEU CD2 C 24.19 0.266 2 44 4 4 LEU N N 126.987 0.05 1 45 5 5 ALA H H 7.659 0.005 1 46 5 5 ALA HA H 3.782 0.009 1 47 5 5 ALA HB H 1.161 0.01 1 48 5 5 ALA C C 177.418 0.05 1 49 5 5 ALA CA C 52.418 0.066 1 50 5 5 ALA CB C 19.419 0.084 1 51 5 5 ALA N N 121.297 0.061 1 52 6 6 GLY H H 8.284 0.015 1 53 6 6 GLY HA2 H 3.708 0.023 2 54 6 6 GLY HA3 H 3.93 0.017 2 55 6 6 GLY C C 171.071 0.029 1 56 6 6 GLY CA C 44.873 0.066 1 57 6 6 GLY N N 106.822 0.102 1 58 7 7 THR H H 8.139 0.011 1 59 7 7 THR HA H 5.062 0.033 1 60 7 7 THR HB H 3.695 0.017 1 61 7 7 THR HG2 H 0.98 0.026 1 62 7 7 THR C C 173.725 0.024 1 63 7 7 THR CA C 61.75 0.176 1 64 7 7 THR CB C 69.872 0.124 1 65 7 7 THR CG2 C 21.948 0.036 1 66 7 7 THR N N 115.246 0.052 1 67 8 8 TYR H H 9.606 0.005 1 68 8 8 TYR HA H 5.474 0.011 1 69 8 8 TYR HB2 H 2.706 0.016 2 70 8 8 TYR HB3 H 2.706 0.016 2 71 8 8 TYR HD1 H 6.675 0.025 3 72 8 8 TYR HD2 H 6.675 0.025 3 73 8 8 TYR C C 174.196 0.025 1 74 8 8 TYR CA C 55.833 0.051 1 75 8 8 TYR CB C 43.778 0.111 1 76 8 8 TYR N N 123.508 0.05 1 77 9 9 LYS H H 9.661 0.005 1 78 9 9 LYS HA H 5.192 0.012 1 79 9 9 LYS HB2 H 1.578 0.009 2 80 9 9 LYS HB3 H 1.578 0.009 2 81 9 9 LYS HG2 H 1.248 0.012 2 82 9 9 LYS HG3 H 1.177 0.01 2 83 9 9 LYS C C 175.601 0.018 1 84 9 9 LYS CA C 54.484 0.141 1 85 9 9 LYS CB C 36.097 0.083 1 86 9 9 LYS CG C 24.841 0.209 1 87 9 9 LYS CD C 29.513 0 1 88 9 9 LYS CE C 41.901 0 1 89 9 9 LYS N N 122.809 0.035 1 90 10 10 LEU H H 8.66 0.004 1 91 10 10 LEU HA H 2.858 0.016 1 92 10 10 LEU HB2 H 0.769 0.029 2 93 10 10 LEU HB3 H 1.324 0.012 2 94 10 10 LEU HG H 0.643 0.009 1 95 10 10 LEU HD1 H -0.135 0.004 2 96 10 10 LEU HD2 H -0.122 0.006 2 97 10 10 LEU C C 176.372 0.007 1 98 10 10 LEU CA C 56.058 0.086 1 99 10 10 LEU CB C 43.762 0.055 1 100 10 10 LEU CG C 27.308 0.137 1 101 10 10 LEU CD1 C 22.331 0.122 2 102 10 10 LEU CD2 C 22.56 0.004 2 103 10 10 LEU N N 127.769 0.041 1 104 11 11 GLU H H 9.473 0.007 1 105 11 11 GLU HA H 4.253 0.007 1 106 11 11 GLU HB2 H 1.661 0.014 2 107 11 11 GLU HB3 H 1.661 0.014 2 108 11 11 GLU HG2 H 1.964 0.008 2 109 11 11 GLU HG3 H 1.964 0.008 2 110 11 11 GLU C C 176 0.046 1 111 11 11 GLU CA C 57.236 0.127 1 112 11 11 GLU CB C 31.58 0.068 1 113 11 11 GLU CG C 36.24 0.01 1 114 11 11 GLU N N 129.138 0.047 1 115 12 12 LYS H H 7.059 0.008 1 116 12 12 LYS HA H 4.355 0.009 1 117 12 12 LYS HB2 H 1.628 0.021 2 118 12 12 LYS HB3 H 1.628 0.021 2 119 12 12 LYS HG2 H 0.971 0.016 2 120 12 12 LYS HG3 H 0.9 0.014 2 121 12 12 LYS HD2 H 1.166 0.001 2 122 12 12 LYS HD3 H 1.248 0.027 2 123 12 12 LYS HE2 H 2.176 0.011 2 124 12 12 LYS HE3 H 2.176 0.011 2 125 12 12 LYS C C 172.996 0.029 1 126 12 12 LYS CA C 56.064 0.1 1 127 12 12 LYS CB C 35.118 0.062 1 128 12 12 LYS CG C 24.081 0.111 1 129 12 12 LYS CD C 29.213 0.083 1 130 12 12 LYS CE C 41.499 0.076 1 131 12 12 LYS N N 113.107 0.047 1 132 13 13 ASN H H 8.751 0.006 1 133 13 13 ASN HA H 5.216 0.015 1 134 13 13 ASN HB2 H 2.555 0.018 2 135 13 13 ASN HB3 H 2.804 0.011 2 136 13 13 ASN HD21 H 7.901 0.005 2 137 13 13 ASN HD22 H 6.949 0.008 2 138 13 13 ASN C C 175.119 0.027 1 139 13 13 ASN CA C 52.287 0.159 1 140 13 13 ASN CB C 42.926 0.158 1 141 13 13 ASN N N 121.256 0.063 1 142 13 13 ASN ND2 N 115.795 0.044 1 143 14 14 GLU H H 9.321 0.008 1 144 14 14 GLU HA H 4.557 0.007 1 145 14 14 GLU HB2 H 1.841 0.015 2 146 14 14 GLU HB3 H 2.025 0.02 2 147 14 14 GLU C C 175.154 0.05 1 148 14 14 GLU CA C 55.611 0.043 1 149 14 14 GLU CB C 32.884 0.046 1 150 14 14 GLU CG C 36.336 0 1 151 14 14 GLU N N 121.22 0.05 1 152 15 15 ASN H H 9.307 0.006 1 153 15 15 ASN HA H 4.741 0.019 1 154 15 15 ASN HB2 H 2.789 0.015 2 155 15 15 ASN HB3 H 3.435 0.014 2 156 15 15 ASN HD21 H 7.703 0.01 2 157 15 15 ASN HD22 H 6.627 0.006 2 158 15 15 ASN C C 175.213 0.014 1 159 15 15 ASN CA C 54.388 0.048 1 160 15 15 ASN CB C 39.063 0.109 1 161 15 15 ASN N N 122.209 0.043 1 162 15 15 ASN ND2 N 111.315 0.073 1 163 16 16 PHE H H 7.969 0.009 1 164 16 16 PHE HA H 4.427 0.013 1 165 16 16 PHE HB2 H 2.687 0.011 2 166 16 16 PHE HB3 H 3.184 0.01 2 167 16 16 PHE C C 176.939 0.026 1 168 16 16 PHE CA C 57.96 0.103 1 169 16 16 PHE CB C 40.159 0.065 1 170 16 16 PHE N N 119.741 0.045 1 171 17 17 GLU H H 8.499 0.012 1 172 17 17 GLU HA H 3.335 0.01 1 173 17 17 GLU HB2 H 1.789 0.011 2 174 17 17 GLU HB3 H 1.789 0.011 2 175 17 17 GLU HG2 H 2.065 0.006 2 176 17 17 GLU HG3 H 2.065 0.006 2 177 17 17 GLU C C 178.153 0.028 1 178 17 17 GLU CA C 60.363 0.055 1 179 17 17 GLU CB C 29.079 0.044 1 180 17 17 GLU CG C 36.619 0.051 1 181 17 17 GLU N N 119.331 0.049 1 182 18 18 GLU H H 9.495 0.008 1 183 18 18 GLU HA H 3.674 0.007 1 184 18 18 GLU HB2 H 1.877 0.015 2 185 18 18 GLU HB3 H 1.638 0.01 2 186 18 18 GLU HG2 H 2.104 0.006 2 187 18 18 GLU HG3 H 2.429 0.007 2 188 18 18 GLU C C 179.411 0.034 1 189 18 18 GLU CA C 60.478 0.051 1 190 18 18 GLU CB C 28.123 0.061 1 191 18 18 GLU CG C 37.468 0.127 1 192 18 18 GLU N N 119.901 0.037 1 193 19 19 TYR H H 7.639 0.009 1 194 19 19 TYR HA H 3.845 0.012 1 195 19 19 TYR HB2 H 2.985 0.01 2 196 19 19 TYR HB3 H 3.145 0.011 2 197 19 19 TYR HD1 H 6.616 0.026 3 198 19 19 TYR HD2 H 6.616 0.026 3 199 19 19 TYR HE1 H 6.499 0 3 200 19 19 TYR HE2 H 6.499 0 3 201 19 19 TYR C C 176.659 0.023 1 202 19 19 TYR CA C 61.624 0.116 1 203 19 19 TYR CB C 39.936 0.068 1 204 19 19 TYR N N 121.872 0.055 1 205 20 20 LEU H H 7.894 0.006 1 206 20 20 LEU HA H 3.565 0.016 1 207 20 20 LEU HB2 H 1.511 0.012 2 208 20 20 LEU HB3 H 0.677 0.022 2 209 20 20 LEU HG H 0.5 0.007 1 210 20 20 LEU HD1 H -0.175 0.009 2 211 20 20 LEU HD2 H 1.209 0.023 2 212 20 20 LEU C C 179.547 0.036 1 213 20 20 LEU CA C 57.235 0.118 1 214 20 20 LEU CB C 41.877 0.057 1 215 20 20 LEU CG C 21.807 0.102 1 216 20 20 LEU CD1 C 26.38 0.086 2 217 20 20 LEU CD2 C 26.327 0.117 2 218 20 20 LEU N N 116.913 0.04 1 219 21 21 ALA H H 8.368 0.005 1 220 21 21 ALA HA H 3.836 0.007 1 221 21 21 ALA HB H 1.235 0.008 1 222 21 21 ALA C C 181.961 0.027 1 223 21 21 ALA CA C 55.259 0.083 1 224 21 21 ALA CB C 17.428 0.074 1 225 21 21 ALA N N 122.565 0.044 1 226 22 22 ALA H H 7.622 0.008 1 227 22 22 ALA HA H 3.946 0.011 1 228 22 22 ALA HB H 1.284 0.013 1 229 22 22 ALA C C 179.064 0.036 1 230 22 22 ALA CA C 54.209 0.07 1 231 22 22 ALA CB C 17.967 0.131 1 232 22 22 ALA N N 121.692 0.038 1 233 23 23 LEU H H 6.97 0.008 1 234 23 23 LEU HA H 3.936 0.015 1 235 23 23 LEU HB2 H 1.336 0.012 2 236 23 23 LEU HB3 H 1.549 0.009 2 237 23 23 LEU HG H 1.32 0.012 1 238 23 23 LEU HD1 H 0.37 0.008 2 239 23 23 LEU HD2 H 0.351 0.007 2 240 23 23 LEU C C 176.987 0.024 1 241 23 23 LEU CA C 54.684 0.128 1 242 23 23 LEU CB C 42.469 0.051 1 243 23 23 LEU CG C 25.814 0.277 1 244 23 23 LEU CD1 C 22.334 0.058 2 245 23 23 LEU CD2 C 22.193 0.108 2 246 23 23 LEU N N 116.313 0.089 1 247 24 24 GLY H H 7.623 0.006 1 248 24 24 GLY HA2 H 3.487 0.007 2 249 24 24 GLY HA3 H 3.946 0.012 2 250 24 24 GLY C C 174.446 0.031 1 251 24 24 GLY CA C 45.121 0.069 1 252 24 24 GLY N N 106.716 0.031 1 253 25 25 VAL H H 7.114 0.004 1 254 25 25 VAL HA H 4.037 0.017 1 255 25 25 VAL HB H 1.356 0.011 1 256 25 25 VAL HG1 H 0.791 0.009 2 257 25 25 VAL HG2 H 0.569 0.018 2 258 25 25 VAL C C 173.682 0 1 259 25 25 VAL CA C 60.51 0.07 1 260 25 25 VAL CB C 32.161 0.073 1 261 25 25 VAL CG1 C 22.46 0.009 2 262 25 25 VAL N N 123.361 0.034 1 263 26 26 PRO HA H 4.276 0.008 1 264 26 26 PRO HB2 H 1.899 0.017 2 265 26 26 PRO HB3 H 2.297 0.015 2 266 26 26 PRO HG2 H 1.907 0.006 2 267 26 26 PRO HG3 H 1.907 0.006 2 268 26 26 PRO HD2 H 3.891 0.01 2 269 26 26 PRO HD3 H 3.4 0.004 2 270 26 26 PRO C C 178.308 0 1 271 26 26 PRO CA C 62.762 0.073 1 272 26 26 PRO CB C 32.66 0.099 1 273 26 26 PRO CG C 27.855 0.166 1 274 26 26 PRO CD C 51.165 0.075 1 275 27 27 GLN H H 8.71 0.004 1 276 27 27 GLN HA H 3.637 0.01 1 277 27 27 GLN HB2 H 1.982 0.011 2 278 27 27 GLN HB3 H 1.932 0.015 2 279 27 27 GLN HG2 H 2.278 0.006 2 280 27 27 GLN HG3 H 2.278 0.006 2 281 27 27 GLN HE21 H 7.448 0.005 2 282 27 27 GLN HE22 H 6.746 0.005 2 283 27 27 GLN C C 177.849 0.031 1 284 27 27 GLN CA C 59.778 0.088 1 285 27 27 GLN CB C 28.423 0.173 1 286 27 27 GLN CG C 33.566 0.068 1 287 27 27 GLN N N 122.007 0.027 1 288 27 27 GLN NE2 N 111.846 0.31 1 289 28 28 ASP H H 8.956 0.005 1 290 28 28 ASP HA H 4.196 0.006 1 291 28 28 ASP HB2 H 2.494 0.006 2 292 28 28 ASP HB3 H 2.494 0.006 2 293 28 28 ASP C C 179.106 0.027 1 294 28 28 ASP CA C 57.329 0.058 1 295 28 28 ASP CB C 39.615 0.037 1 296 28 28 ASP N N 117.427 0.03 1 297 29 29 SER H H 7.197 0.006 1 298 29 29 SER HA H 4.189 0.007 1 299 29 29 SER HB2 H 3.758 0.023 2 300 29 29 SER HB3 H 3.836 0.013 2 301 29 29 SER C C 175.99 0.041 1 302 29 29 SER CA C 61.579 0.114 1 303 29 29 SER CB C 62.818 0.105 1 304 29 29 SER N N 116.407 0.029 1 305 30 30 ILE H H 7.956 0.006 1 306 30 30 ILE HA H 2.976 0.012 1 307 30 30 ILE HB H 1.767 0.013 1 308 30 30 ILE HG12 H 0.236 0.011 2 309 30 30 ILE HG13 H 1.448 0.014 2 310 30 30 ILE HG2 H 0.607 0.013 1 311 30 30 ILE HD1 H 0.567 0.014 1 312 30 30 ILE C C 177.35 0.039 1 313 30 30 ILE CA C 66.659 0.082 1 314 30 30 ILE CB C 37.235 0.109 1 315 30 30 ILE CG1 C 28.977 0.146 1 316 30 30 ILE CG2 C 17.642 0.179 1 317 30 30 ILE CD1 C 12.934 0.02 1 318 30 30 ILE N N 123.855 0.042 1 319 31 31 LYS H H 7.733 0.008 1 320 31 31 LYS HA H 3.808 0.01 1 321 31 31 LYS HB2 H 1.72 0.007 2 322 31 31 LYS HB3 H 1.72 0.007 2 323 31 31 LYS HG2 H 1.276 0.012 2 324 31 31 LYS HG3 H 1.39 0.009 2 325 31 31 LYS HD2 H 1.524 0.016 2 326 31 31 LYS HD3 H 1.524 0.016 2 327 31 31 LYS HE2 H 2.805 0.01 2 328 31 31 LYS HE3 H 2.805 0.01 2 329 31 31 LYS C C 179.626 0.066 1 330 31 31 LYS CA C 59.202 0.062 1 331 31 31 LYS CB C 31.914 0.086 1 332 31 31 LYS CG C 24.752 0.043 1 333 31 31 LYS CD C 29.091 0.146 1 334 31 31 LYS CE C 42.019 0.079 1 335 31 31 LYS N N 117.762 0.032 1 336 32 32 LYS H H 6.992 0.007 1 337 32 32 LYS HA H 3.898 0.008 1 338 32 32 LYS HB2 H 1.764 0.009 2 339 32 32 LYS HB3 H 1.764 0.009 2 340 32 32 LYS HG2 H 1.456 0.008 2 341 32 32 LYS HG3 H 1.312 0.007 2 342 32 32 LYS HD2 H 1.628 0.012 2 343 32 32 LYS HD3 H 1.628 0.012 2 344 32 32 LYS HE2 H 2.794 0.292 2 345 32 32 LYS HE3 H 2.794 0.292 2 346 32 32 LYS C C 179.639 0.058 1 347 32 32 LYS CA C 59.096 0.062 1 348 32 32 LYS CB C 32.579 0.094 1 349 32 32 LYS CG C 25.045 0.116 1 350 32 32 LYS CD C 29.108 0.108 1 351 32 32 LYS CE C 41.699 0.375 1 352 32 32 LYS N N 117.105 0.059 1 353 33 33 ALA H H 8.14 0.008 1 354 33 33 ALA HA H 3.95 0.012 1 355 33 33 ALA HB H 1.098 0.012 1 356 33 33 ALA C C 178.155 0.051 1 357 33 33 ALA CA C 54.358 0.065 1 358 33 33 ALA CB C 18.325 0.089 1 359 33 33 ALA N N 121.211 0.067 1 360 34 34 ASN H H 8.081 0.006 1 361 34 34 ASN HA H 4.634 0.009 1 362 34 34 ASN HB2 H 2.668 0.015 2 363 34 34 ASN HB3 H 2.139 0.01 2 364 34 34 ASN HD21 H 7.5 0.006 2 365 34 34 ASN HD22 H 6.184 0.008 2 366 34 34 ASN C C 173.575 0.047 1 367 34 34 ASN CA C 53.332 0.053 1 368 34 34 ASN CB C 40.004 0.063 1 369 34 34 ASN N N 115.008 0.061 1 370 34 34 ASN ND2 N 112.158 0.057 1 371 35 35 SER H H 6.89 0.007 1 372 35 35 SER HA H 4.404 0.01 1 373 35 35 SER HB2 H 3.761 0.006 2 374 35 35 SER HB3 H 3.761 0.006 2 375 35 35 SER C C 171.724 0 1 376 35 35 SER CA C 57.941 0.078 1 377 35 35 SER CB C 63.616 0.073 1 378 35 35 SER N N 114.969 0.038 1 379 36 36 PRO HA H 4.306 0.005 1 380 36 36 PRO HB2 H 2.144 0.009 2 381 36 36 PRO HB3 H 1.78 0.015 2 382 36 36 PRO HG2 H 1.881 0.009 2 383 36 36 PRO HG3 H 1.881 0.009 2 384 36 36 PRO HD2 H 3.61 0.003 2 385 36 36 PRO HD3 H 3.718 0.001 2 386 36 36 PRO C C 178.755 0.041 1 387 36 36 PRO CA C 62.764 0.07 1 388 36 36 PRO CB C 32.059 0.091 1 389 36 36 PRO CG C 27.127 0.061 1 390 36 36 PRO CD C 50.444 0.136 1 391 37 37 GLY H H 8.756 0.005 1 392 37 37 GLY HA2 H 3.584 0.01 2 393 37 37 GLY HA3 H 3.772 0.01 2 394 37 37 GLY C C 173.612 0.022 1 395 37 37 GLY CA C 46.352 0.055 1 396 37 37 GLY N N 106.511 0.042 1 397 38 38 VAL H H 6.259 0.006 1 398 38 38 VAL HA H 3.533 0.011 1 399 38 38 VAL HB H 1.761 0.012 1 400 38 38 VAL HG1 H 1.167 0.048 2 401 38 38 VAL HG2 H 1.021 0.064 2 402 38 38 VAL C C 173.695 0.04 1 403 38 38 VAL CA C 63.758 0.064 1 404 38 38 VAL CB C 33.219 0.082 1 405 38 38 VAL CG1 C 22.122 0.075 2 406 38 38 VAL CG2 C 21.667 0.191 2 407 38 38 VAL N N 118.382 0.023 1 408 39 39 VAL H H 8.473 0.009 1 409 39 39 VAL HA H 5.081 0.02 1 410 39 39 VAL HB H 1.863 0.009 1 411 39 39 VAL HG1 H 0.956 0.006 2 412 39 39 VAL HG2 H 0.895 0.012 2 413 39 39 VAL C C 176.377 0.055 1 414 39 39 VAL CA C 60.921 0.073 1 415 39 39 VAL CB C 35.395 0.058 1 416 39 39 VAL CG1 C 21.526 0.111 2 417 39 39 VAL CG2 C 21.458 0.028 2 418 39 39 VAL N N 126.681 0.038 1 419 40 40 TYR H H 9.837 0.007 1 420 40 40 TYR HA H 5.445 0.018 1 421 40 40 TYR HB2 H 2.582 0.02 2 422 40 40 TYR HB3 H 2.93 0.012 2 423 40 40 TYR HD1 H 6.853 0.008 3 424 40 40 TYR HD2 H 6.853 0.008 3 425 40 40 TYR C C 174.784 0.034 1 426 40 40 TYR CA C 55.924 0.101 1 427 40 40 TYR CB C 42.209 0.103 1 428 40 40 TYR N N 128.64 0.091 1 429 41 41 GLU H H 9.176 0.007 1 430 41 41 GLU HA H 5.086 0.01 1 431 41 41 GLU HB2 H 1.763 0.025 2 432 41 41 GLU HB3 H 1.853 0.016 2 433 41 41 GLU HG2 H 2.055 0.012 2 434 41 41 GLU HG3 H 2.055 0.012 2 435 41 41 GLU C C 174.772 0.049 1 436 41 41 GLU CA C 55.16 0.053 1 437 41 41 GLU CB C 32.412 0.127 1 438 41 41 GLU CG C 36.291 0.104 1 439 41 41 GLU N N 123.148 0.046 1 440 42 42 ILE H H 9.095 0.007 1 441 42 42 ILE HA H 4.683 0.009 1 442 42 42 ILE HB H 1.753 0.011 1 443 42 42 ILE HG12 H 0.269 0.019 2 444 42 42 ILE HG13 H 1.358 0.01 2 445 42 42 ILE HG2 H -0.07 0.01 1 446 42 42 ILE HD1 H 0.318 0.007 1 447 42 42 ILE C C 175.781 0.034 1 448 42 42 ILE CA C 60.227 0.088 1 449 42 42 ILE CB C 39.042 0.069 1 450 42 42 ILE CG1 C 27.144 0.077 1 451 42 42 ILE CG2 C 15.784 0.15 1 452 42 42 ILE CD1 C 13.87 0.108 1 453 42 42 ILE N N 124.906 0.038 1 454 43 43 ILE H H 8.831 0.005 1 455 43 43 ILE HA H 3.989 0.01 1 456 43 43 ILE HB H 1.324 0.009 1 457 43 43 ILE HG12 H 1.136 0.01 2 458 43 43 ILE HG13 H 0.867 0.007 2 459 43 43 ILE HG2 H 0.623 0.006 1 460 43 43 ILE HD1 H 0.572 0.016 1 461 43 43 ILE C C 174.42 0.026 1 462 43 43 ILE CA C 60.508 0.114 1 463 43 43 ILE CB C 41.235 0.072 1 464 43 43 ILE CG1 C 28.043 0.111 1 465 43 43 ILE CG2 C 18.15 0.145 1 466 43 43 ILE CD1 C 14.381 0.118 1 467 43 43 ILE N N 130.38 0.049 1 468 44 44 VAL H H 8.163 0.006 1 469 44 44 VAL HA H 4.008 0.008 1 470 44 44 VAL HB H 1.392 0.01 1 471 44 44 VAL HG1 H 0.003 0.014 2 472 44 44 VAL HG2 H 0.075 0.016 2 473 44 44 VAL C C 174.99 0.03 1 474 44 44 VAL CA C 60.885 0.091 1 475 44 44 VAL CB C 33.465 0.102 1 476 44 44 VAL CG1 C 20.69 0.33 2 477 44 44 VAL CG2 C 20.817 0.439 2 478 44 44 VAL N N 127.136 0.042 1 479 45 45 ASN H H 8.388 0.007 1 480 45 45 ASN HA H 4.626 0.011 1 481 45 45 ASN HB2 H 2.283 0.016 2 482 45 45 ASN HB3 H 2.489 0.009 2 483 45 45 ASN HD21 H 7.39 0.192 2 484 45 45 ASN HD22 H 6.616 0.006 2 485 45 45 ASN C C 175.31 0.026 1 486 45 45 ASN CA C 51.648 0.054 1 487 45 45 ASN CB C 39.921 0.083 1 488 45 45 ASN N N 126.231 0.036 1 489 45 45 ASN ND2 N 111.901 0.18 1 490 46 46 GLY H H 8.885 0.008 1 491 46 46 GLY HA2 H 3.72 0.01 2 492 46 46 GLY HA3 H 3.345 0.007 2 493 46 46 GLY C C 173.407 0.055 1 494 46 46 GLY CA C 47.391 0.076 1 495 46 46 GLY N N 116.418 0.025 1 496 47 47 ASN H H 8.439 0.006 1 497 47 47 ASN HA H 4.502 0.011 1 498 47 47 ASN HB2 H 2.779 0.018 2 499 47 47 ASN HB3 H 2.779 0.018 2 500 47 47 ASN HD21 H 7.389 0.01 2 501 47 47 ASN HD22 H 6.743 0.006 2 502 47 47 ASN C C 173.334 0.041 1 503 47 47 ASN CA C 52.546 0.088 1 504 47 47 ASN CB C 38.109 0.094 1 505 47 47 ASN N N 125.024 0.023 1 506 47 47 ASN ND2 N 111.721 0.042 1 507 48 48 LYS H H 7.708 0.006 1 508 48 48 LYS HA H 4.742 0.011 1 509 48 48 LYS HB2 H 1.406 0.02 2 510 48 48 LYS HB3 H 1.786 0.013 2 511 48 48 LYS HG2 H 1.344 0.003 2 512 48 48 LYS HG3 H 1.022 0.002 2 513 48 48 LYS HD2 H 1.47 0 2 514 48 48 LYS HD3 H 1.47 0 2 515 48 48 LYS C C 175.073 0.029 1 516 48 48 LYS CA C 55.99 0.081 1 517 48 48 LYS CB C 33.688 0.097 1 518 48 48 LYS CG C 25.254 0 1 519 48 48 LYS CD C 29.466 0 1 520 48 48 LYS CE C 42.145 0 1 521 48 48 LYS N N 119.115 0.042 1 522 49 49 PHE H H 9.2 0.005 1 523 49 49 PHE HA H 4.581 0.021 1 524 49 49 PHE HB2 H 2.141 0.014 2 525 49 49 PHE HB3 H 2.74 0.013 2 526 49 49 PHE C C 174.486 0.024 1 527 49 49 PHE CA C 56.259 0.056 1 528 49 49 PHE CB C 41.691 0.065 1 529 49 49 PHE N N 126.63 0.046 1 530 50 50 THR H H 9.2 0.007 1 531 50 50 THR HA H 5.013 0.009 1 532 50 50 THR HB H 3.696 0.011 1 533 50 50 THR HG2 H 0.933 0.018 1 534 50 50 THR C C 172.533 0.051 1 535 50 50 THR CA C 62.211 0.188 1 536 50 50 THR CB C 70.352 0.137 1 537 50 50 THR CG2 C 21.541 0.105 1 538 50 50 THR N N 121.103 0.055 1 539 51 51 PHE H H 9.299 0.006 1 540 51 51 PHE HA H 4.645 0.009 1 541 51 51 PHE HB2 H 2.84 0.014 2 542 51 51 PHE HB3 H 2.172 0.015 2 543 51 51 PHE C C 174.285 0.032 1 544 51 51 PHE CA C 56.178 0.049 1 545 51 51 PHE CB C 41.018 0.104 1 546 51 51 PHE N N 125.806 0.058 1 547 52 52 LYS H H 8.841 0.006 1 548 52 52 LYS HA H 4.982 0.024 1 549 52 52 LYS HB2 H 1.503 0.024 2 550 52 52 LYS HB3 H 1.705 0.005 2 551 52 52 LYS HG2 H 1.158 0.01 2 552 52 52 LYS HG3 H 1.158 . 2 553 52 52 LYS C C 175.837 0.031 1 554 52 52 LYS CA C 54.42 0.069 1 555 52 52 LYS CB C 34.988 0.034 1 556 52 52 LYS CG C 24.919 0.001 1 557 52 52 LYS CD C 29.602 0 1 558 52 52 LYS CE C 42.325 0 1 559 52 52 LYS N N 122.329 0.039 1 560 53 53 SER H H 8.685 0.021 1 561 53 53 SER HA H 5.741 0.026 1 562 53 53 SER HB2 H 3.475 0.024 2 563 53 53 SER HB3 H 3.475 0.024 2 564 53 53 SER C C 177.24 0.043 1 565 53 53 SER CA C 54.541 0.079 1 566 53 53 SER CB C 66.378 0.19 1 567 53 53 SER N N 117.284 0.129 1 568 54 54 SER H H 9.335 0.009 1 569 54 54 SER HA H 4.274 0.012 1 570 54 54 SER HB2 H 3.975 0.009 2 571 54 54 SER HB3 H 3.975 0.009 2 572 54 54 SER C C 175.569 0.13 1 573 54 54 SER CA C 60.652 0.07 1 574 54 54 SER CB C 62.36 0.18 1 575 54 54 SER N N 122.544 0.075 1 576 55 55 SER H H 8.027 0.008 1 577 55 55 SER HA H 4.419 0.005 1 578 55 55 SER HB2 H 4.041 0.014 2 579 55 55 SER HB3 H 3.818 0.016 2 580 55 55 SER C C 174.803 0.041 1 581 55 55 SER CA C 58.677 0.138 1 582 55 55 SER CB C 63.641 0.079 1 583 55 55 SER N N 115.375 0.076 1 584 56 56 GLY H H 7.831 0.005 1 585 56 56 GLY HA2 H 4.383 0.014 2 586 56 56 GLY HA3 H 3.542 0.041 2 587 56 56 GLY C C 174.108 0.022 1 588 56 56 GLY CA C 45.025 0.044 1 589 56 56 GLY N N 109.207 0.043 1 590 57 57 MET H H 7.616 0.007 1 591 57 57 MET HA H 4.246 0.018 1 592 57 57 MET HB2 H 1.863 0.02 2 593 57 57 MET HB3 H 1.863 0.02 2 594 57 57 MET HG2 H 2.408 0.004 2 595 57 57 MET HG3 H 2.408 0.004 2 596 57 57 MET C C 174.917 0.019 1 597 57 57 MET CA C 56.402 0.078 1 598 57 57 MET CB C 32.656 0.094 1 599 57 57 MET CG C 31.981 0.038 1 600 57 57 MET N N 121.956 0.051 1 601 58 58 ASN H H 8.756 0.015 1 602 58 58 ASN HA H 5.271 0.017 1 603 58 58 ASN HB2 H 2.643 0.016 2 604 58 58 ASN HB3 H 2.643 0.016 2 605 58 58 ASN HD21 H 7.29 0.006 2 606 58 58 ASN HD22 H 6.529 0.011 2 607 58 58 ASN C C 174.289 0.017 1 608 58 58 ASN CA C 53.106 0.051 1 609 58 58 ASN CB C 39.645 0.077 1 610 58 58 ASN N N 125.977 0.085 1 611 58 58 ASN ND2 N 110.432 0.087 1 612 59 59 SER H H 8.626 0.006 1 613 59 59 SER HA H 4.777 0.013 1 614 59 59 SER HB2 H 3.542 0.007 2 615 59 59 SER HB3 H 3.542 . 2 616 59 59 SER C C 173.368 0.013 1 617 59 59 SER CA C 57.284 0.085 1 618 59 59 SER CB C 65.914 0.157 1 619 59 59 SER N N 118.109 0.051 1 620 60 60 THR H H 8.229 0.006 1 621 60 60 THR HA H 5.184 0.011 1 622 60 60 THR HB H 3.77 0.014 1 623 60 60 THR HG2 H 0.902 0.018 1 624 60 60 THR C C 173.149 0.052 1 625 60 60 THR CA C 62.118 0.107 1 626 60 60 THR CB C 70.959 0.194 1 627 60 60 THR CG2 C 21.525 0 1 628 60 60 THR N N 121.542 0.083 1 629 61 61 LEU H H 9.148 0.006 1 630 61 61 LEU HA H 4.278 0.008 1 631 61 61 LEU HB2 H 1.38 0.013 2 632 61 61 LEU HB3 H 1.713 0.013 2 633 61 61 LEU HG H 1.33 0.018 1 634 61 61 LEU HD1 H 0.492 0.009 2 635 61 61 LEU HD2 H 0.467 0.006 2 636 61 61 LEU C C 175.387 0.03 1 637 61 61 LEU CA C 53.572 0.067 1 638 61 61 LEU CB C 43.47 0.139 1 639 61 61 LEU CG C 27.128 0.104 1 640 61 61 LEU CD1 C 22.085 0.143 2 641 61 61 LEU CD2 C 25.904 0.104 2 642 61 61 LEU N N 127.71 0.058 1 643 62 62 ILE H H 6.84 0.006 1 644 62 62 ILE HA H 4.742 0.023 1 645 62 62 ILE HB H 1.152 0.01 1 646 62 62 ILE HG12 H 1.287 0.013 2 647 62 62 ILE HG13 H 1.287 . 2 648 62 62 ILE HG2 H 0.545 0.02 1 649 62 62 ILE HD1 H 0.614 0.011 1 650 62 62 ILE C C 176.19 0.025 1 651 62 62 ILE CA C 59.802 0.111 1 652 62 62 ILE CB C 40.283 0.091 1 653 62 62 ILE CG1 C 27.318 0.152 1 654 62 62 ILE CG2 C 17.074 0.091 1 655 62 62 ILE CD1 C 12.72 0.198 1 656 62 62 ILE N N 118.154 0.045 1 657 63 63 VAL H H 8.618 0.005 1 658 63 63 VAL HA H 3.04 0.008 1 659 63 63 VAL HB H 1.725 0.007 1 660 63 63 VAL HG1 H 0.765 0.011 2 661 63 63 VAL HG2 H 0.69 0.079 2 662 63 63 VAL C C 175.623 0.034 1 663 63 63 VAL CA C 64.778 0.062 1 664 63 63 VAL CB C 31.776 0.056 1 665 63 63 VAL CG1 C 22.402 0.128 2 666 63 63 VAL CG2 C 23.366 0.016 2 667 63 63 VAL N N 127.801 0.058 1 668 64 64 ASN H H 9.159 0.005 1 669 64 64 ASN HA H 4.006 0.008 1 670 64 64 ASN HB2 H 3.073 0.022 2 671 64 64 ASN HB3 H 3.073 0.022 2 672 64 64 ASN HD21 H 7.551 0.004 2 673 64 64 ASN HD22 H 6.825 0.007 2 674 64 64 ASN C C 173.469 0.044 1 675 64 64 ASN CA C 54.838 0.066 1 676 64 64 ASN CB C 36.856 0.063 1 677 64 64 ASN N N 118.871 0.05 1 678 64 64 ASN ND2 N 113.044 0.216 1 679 65 65 GLU H H 7.527 0.005 1 680 65 65 GLU HA H 4.542 0.014 1 681 65 65 GLU HB2 H 1.843 0.008 2 682 65 65 GLU HB3 H 1.317 0.009 2 683 65 65 GLU HG2 H 1.993 0.003 2 684 65 65 GLU HG3 H 2.019 0.01 2 685 65 65 GLU C C 173.826 0.034 1 686 65 65 GLU CA C 54.67 0.136 1 687 65 65 GLU CB C 33.944 0.114 1 688 65 65 GLU CG C 36.095 0.114 1 689 65 65 GLU N N 116.384 0.078 1 690 66 66 GLU H H 8.643 0.005 1 691 66 66 GLU HA H 4.938 0.014 1 692 66 66 GLU HB2 H 1.973 0.008 2 693 66 66 GLU HB3 H 1.973 0.008 2 694 66 66 GLU HG2 H 1.98 0.011 2 695 66 66 GLU HG3 H 1.98 0.011 2 696 66 66 GLU C C 176.179 0.042 1 697 66 66 GLU CA C 54.991 0.064 1 698 66 66 GLU CB C 32.366 0.121 1 699 66 66 GLU CG C 38.139 0.261 1 700 66 66 GLU N N 121.505 0.06 1 701 67 67 VAL H H 8.669 0.005 1 702 67 67 VAL HA H 4.669 0.011 1 703 67 67 VAL HB H 2.124 0.022 1 704 67 67 VAL HG1 H 0.849 0.008 2 705 67 67 VAL HG2 H 0.858 0.009 2 706 67 67 VAL C C 174.519 0.032 1 707 67 67 VAL CA C 58.848 0.072 1 708 67 67 VAL CB C 35.68 0.074 1 709 67 67 VAL CG1 C 18.923 0.075 2 710 67 67 VAL CG2 C 20.979 0.076 2 711 67 67 VAL N N 119.932 0.041 1 712 68 68 GLU H H 8.381 0.005 1 713 68 68 GLU HA H 4.841 0.013 1 714 68 68 GLU HB2 H 1.876 0.01 2 715 68 68 GLU HB3 H 1.735 0.013 2 716 68 68 GLU HG2 H 2.077 0.009 2 717 68 68 GLU HG3 H 2.077 0.009 2 718 68 68 GLU C C 176.247 0.037 1 719 68 68 GLU CA C 55.48 0.083 1 720 68 68 GLU CB C 30.508 0.108 1 721 68 68 GLU CG C 36.559 0.028 1 722 68 68 GLU N N 121.515 0.046 1 723 69 69 GLU H H 9.276 0.01 1 724 69 69 GLU HA H 4.554 0.011 1 725 69 69 GLU HB2 H 1.731 0.015 2 726 69 69 GLU HB3 H 1.731 . 2 727 69 69 GLU HG2 H 2.007 0.016 2 728 69 69 GLU HG3 H 2.007 . 2 729 69 69 GLU C C 174.732 0.025 1 730 69 69 GLU CA C 55.436 0.103 1 731 69 69 GLU CB C 32.817 0.031 1 732 69 69 GLU CG C 37.182 0 1 733 69 69 GLU N N 125.705 0.086 1 734 70 70 VAL H H 8.642 0.005 1 735 70 70 VAL HA H 4.183 0.007 1 736 70 70 VAL HB H 1.916 0.052 1 737 70 70 VAL HG1 H 0.75 0.01 2 738 70 70 VAL C C 175.68 0.03 1 739 70 70 VAL CA C 62.008 0.067 1 740 70 70 VAL CB C 32.019 0.112 1 741 70 70 VAL CG1 C 20.644 0.026 2 742 70 70 VAL N N 125.662 0.046 1 743 71 71 LEU H H 8.517 0.005 1 744 71 71 LEU HA H 4.636 0.01 1 745 71 71 LEU HB2 H 1.777 0.019 2 746 71 71 LEU HB3 H 1.04 0.012 2 747 71 71 LEU HG H 1.279 0.022 1 748 71 71 LEU HD1 H 0.622 0.011 2 749 71 71 LEU HD2 H 0.58 0.009 2 750 71 71 LEU C C 177.756 0.03 1 751 71 71 LEU CA C 52.285 0.047 1 752 71 71 LEU CB C 41.028 0.09 1 753 71 71 LEU CD1 C 23.472 0.096 2 754 71 71 LEU CD2 C 26.5 0.118 2 755 71 71 LEU N N 128.361 0.038 1 756 72 72 GLY H H 8.361 0.005 1 757 72 72 GLY HA2 H 3.806 0.016 2 758 72 72 GLY HA3 H 3.806 0.016 2 759 72 72 GLY C C 176.714 0.038 1 760 72 72 GLY CA C 47.261 0.084 1 761 72 72 GLY N N 111.409 0.038 1 762 73 73 THR H H 8.058 0.008 1 763 73 73 THR HA H 4.64 0 1 764 73 73 THR HB H 3.902 0.01 1 765 73 73 THR HG2 H 1.098 0.009 1 766 73 73 THR C C 175.242 0 1 767 73 73 THR CA C 65.238 0.057 1 768 73 73 THR CB C 68.606 0.05 1 769 73 73 THR CG2 C 22.436 0.133 1 770 73 73 THR N N 112.603 0.022 1 771 74 74 VAL HA H 4.201 0.01 1 772 74 74 VAL HB H 2.384 0.011 1 773 74 74 VAL HG1 H 0.612 0.015 2 774 74 74 VAL HG2 H 0.548 0.007 2 775 74 74 VAL C C 173.44 0 1 776 74 74 VAL CA C 59.934 0.088 1 777 74 74 VAL CB C 31.286 0.159 1 778 74 74 VAL CG1 C 20.068 0.073 2 779 74 74 VAL CG2 C 22.15 0.129 2 780 75 75 ASN H H 7.495 0.005 1 781 75 75 ASN HA H 4.165 0.008 1 782 75 75 ASN HB2 H 2.485 0.008 2 783 75 75 ASN HB3 H 2.886 0.007 2 784 75 75 ASN HD21 H 7.356 0.005 2 785 75 75 ASN HD22 H 6.627 0.006 2 786 75 75 ASN C C 173.784 0.038 1 787 75 75 ASN CA C 54.088 0.062 1 788 75 75 ASN CB C 37.179 0.056 1 789 75 75 ASN N N 117.193 0.056 1 790 75 75 ASN ND2 N 111.509 0.066 1 791 76 76 MET H H 7.259 0.006 1 792 76 76 MET HA H 4.592 0.01 1 793 76 76 MET HB2 H 1.661 0.019 2 794 76 76 MET HB3 H 1.483 0.009 2 795 76 76 MET HG2 H 2.283 0.039 2 796 76 76 MET HG3 H 2.283 0.039 2 797 76 76 MET HE H 1.24 0.006 1 798 76 76 MET C C 173.439 0.029 1 799 76 76 MET CA C 55.365 0.093 1 800 76 76 MET CB C 38.42 0.261 1 801 76 76 MET CG C 32.06 0.094 1 802 76 76 MET CE C 13.305 0.114 1 803 76 76 MET N N 113.932 0.036 1 804 77 77 ASN H H 8.192 0.004 1 805 77 77 ASN HA H 5.24 0.014 1 806 77 77 ASN HB2 H 2.498 0.022 2 807 77 77 ASN HB3 H 2.498 0.022 2 808 77 77 ASN HD21 H 7.241 0.006 2 809 77 77 ASN HD22 H 6.625 0.008 2 810 77 77 ASN C C 174.435 0.036 1 811 77 77 ASN CA C 52.506 0.039 1 812 77 77 ASN CB C 39.387 0.081 1 813 77 77 ASN N N 122.869 0.042 1 814 77 77 ASN ND2 N 111.728 0.067 1 815 78 78 ILE H H 8.44 0.007 1 816 78 78 ILE HA H 4.78 0.012 1 817 78 78 ILE HB H 1.622 0.015 1 818 78 78 ILE HG12 H 1.253 0.01 2 819 78 78 ILE HG13 H 0.753 0.014 2 820 78 78 ILE HG2 H 0.659 0.009 1 821 78 78 ILE HD1 H 0.49 0.012 1 822 78 78 ILE C C 174.177 0.043 1 823 78 78 ILE CA C 59.32 0.157 1 824 78 78 ILE CB C 42.182 0.074 1 825 78 78 ILE CG1 C 25.496 0.199 1 826 78 78 ILE CG2 C 19.02 0.156 1 827 78 78 ILE CD1 C 13.687 0.143 1 828 78 78 ILE N N 115.723 0.06 1 829 79 79 LYS H H 7.881 0.005 1 830 79 79 LYS HA H 5.105 0.016 1 831 79 79 LYS HB2 H 1.59 0.009 2 832 79 79 LYS HB3 H 1.59 0.009 2 833 79 79 LYS HG2 H 1.246 0.028 2 834 79 79 LYS HG3 H 1.371 0.023 2 835 79 79 LYS HD2 H 1.413 0.045 2 836 79 79 LYS HD3 H 1.413 0.045 2 837 79 79 LYS HE2 H 2.752 0.01 2 838 79 79 LYS HE3 H 2.752 0.01 2 839 79 79 LYS C C 177.793 0.034 1 840 79 79 LYS CA C 55.037 0.099 1 841 79 79 LYS CB C 34.506 0.061 1 842 79 79 LYS CG C 24.815 0.15 1 843 79 79 LYS CD C 29.073 0 1 844 79 79 LYS CE C 41.802 0 1 845 79 79 LYS N N 121.103 0.069 1 846 80 80 SER H H 9.344 0.007 1 847 80 80 SER HA H 5.374 0.014 1 848 80 80 SER HB2 H 3.271 0.008 2 849 80 80 SER HB3 H 3.271 0.008 2 850 80 80 SER C C 172.137 0.027 1 851 80 80 SER CA C 57.458 0.064 1 852 80 80 SER CB C 66.778 0.13 1 853 80 80 SER N N 119.865 0.061 1 854 81 81 PHE H H 9.548 0.006 1 855 81 81 PHE HA H 5.135 0.012 1 856 81 81 PHE HB2 H 2.92 0.011 2 857 81 81 PHE HB3 H 3.103 0.011 2 858 81 81 PHE C C 174.605 0.027 1 859 81 81 PHE CA C 57.188 0.095 1 860 81 81 PHE CB C 42.705 0.033 1 861 81 81 PHE N N 130.609 0.035 1 862 82 82 THR H H 5.922 0.007 1 863 82 82 THR HA H 4.918 0.012 1 864 82 82 THR HB H 3.492 0.017 1 865 82 82 THR HG2 H 0.64 0.01 1 866 82 82 THR C C 172.32 0.037 1 867 82 82 THR CA C 63.003 0.057 1 868 82 82 THR CB C 68.979 0.235 1 869 82 82 THR CG2 C 22.51 0.165 1 870 82 82 THR N N 125.34 0.067 1 871 83 83 LYS H H 9.276 0.006 1 872 83 83 LYS HA H 4.532 0.009 1 873 83 83 LYS HB2 H 1.714 0.006 2 874 83 83 LYS HB3 H 1.57 0.005 2 875 83 83 LYS HG2 H 1.407 0.013 2 876 83 83 LYS HG3 H 1.407 0.013 2 877 83 83 LYS HD2 H 1.585 0.041 2 878 83 83 LYS HD3 H 1.585 0.041 2 879 83 83 LYS HE2 H 2.843 0.02 2 880 83 83 LYS HE3 H 2.843 0.02 2 881 83 83 LYS C C 173.516 0.087 1 882 83 83 LYS CA C 54.686 0.08 1 883 83 83 LYS CB C 36.351 0.074 1 884 83 83 LYS CG C 24.742 0.132 1 885 83 83 LYS CD C 29.306 0.025 1 886 83 83 LYS CE C 41.728 0.042 1 887 83 83 LYS N N 125.657 0.057 1 888 84 84 LEU H H 8.428 0.005 1 889 84 84 LEU HA H 4.858 0.011 1 890 84 84 LEU HB2 H 1.647 0.013 2 891 84 84 LEU HB3 H 0.895 0.012 2 892 84 84 LEU HG H 1.251 0.015 1 893 84 84 LEU HD1 H 0.549 0.014 2 894 84 84 LEU HD2 H 0.757 0.017 2 895 84 84 LEU C C 175.367 0.038 1 896 84 84 LEU CA C 53.884 0.138 1 897 84 84 LEU CB C 45.1 0.061 1 898 84 84 LEU CG C 27.296 0.149 1 899 84 84 LEU CD1 C 22.671 0.27 2 900 84 84 LEU CD2 C 25.802 0.187 2 901 84 84 LEU N N 124.797 0.054 1 902 85 85 GLU H H 8.852 0.008 1 903 85 85 GLU HA H 4.491 0.009 1 904 85 85 GLU HB2 H 1.777 0.041 2 905 85 85 GLU HB3 H 1.777 0.041 2 906 85 85 GLU HG2 H 1.989 0.006 2 907 85 85 GLU HG3 H 1.989 0.006 2 908 85 85 GLU C C 176.273 0.03 1 909 85 85 GLU CA C 54.297 0.105 1 910 85 85 GLU CB C 30.704 0.288 1 911 85 85 GLU CG C 35.662 0.077 1 912 85 85 GLU N N 128.753 0.063 1 913 86 86 GLY H H 8.709 0.005 1 914 86 86 GLY HA2 H 3.46 0.008 2 915 86 86 GLY HA3 H 3.915 0.01 2 916 86 86 GLY C C 173.99 0.083 1 917 86 86 GLY CA C 47.525 0.098 1 918 86 86 GLY N N 115.921 0.03 1 919 87 87 SER H H 8.564 0.004 1 920 87 87 SER HA H 4.37 0.015 1 921 87 87 SER HB2 H 4.107 0.014 2 922 87 87 SER HB3 H 3.855 0.011 2 923 87 87 SER C C 171.807 0.042 1 924 87 87 SER CA C 57.472 0.076 1 925 87 87 SER CB C 63.387 0.063 1 926 87 87 SER N N 122.488 0.036 1 927 88 88 LYS H H 7.77 0.016 1 928 88 88 LYS HA H 5.433 0.013 1 929 88 88 LYS HB2 H 1.659 0.013 2 930 88 88 LYS HB3 H 1.732 0.002 2 931 88 88 LYS HG2 H 1.083 0.066 2 932 88 88 LYS HG3 H 1.083 0.066 2 933 88 88 LYS HD2 H 1.479 0.008 2 934 88 88 LYS HD3 H 1.479 0.008 2 935 88 88 LYS HE2 H 2.746 0.006 2 936 88 88 LYS HE3 H 2.746 0.006 2 937 88 88 LYS C C 174.091 0.018 1 938 88 88 LYS CA C 54.521 0.1 1 939 88 88 LYS CB C 35.153 0.119 1 940 88 88 LYS CG C 24.984 0.027 1 941 88 88 LYS CD C 29.331 0.073 1 942 88 88 LYS N N 120.558 0.116 1 943 89 89 LEU H H 8.888 0.021 1 944 89 89 LEU HA H 4.863 0.011 1 945 89 89 LEU HB2 H 1.052 0.023 2 946 89 89 LEU HB3 H 1.575 0.037 2 947 89 89 LEU HG H 0.962 0.007 1 948 89 89 LEU HD1 H -0.045 0.016 2 949 89 89 LEU C C 175.315 0.073 1 950 89 89 LEU CA C 53.458 0.156 1 951 89 89 LEU CB C 45.861 0.053 1 952 89 89 LEU CG C 26.516 0.07 1 953 89 89 LEU CD1 C 24.68 0.051 2 954 89 89 LEU N N 126.689 0.16 1 955 90 90 VAL H H 9.162 0.006 1 956 90 90 VAL HA H 4.514 0.023 1 957 90 90 VAL HB H 1.797 0.013 1 958 90 90 VAL HG1 H 0.761 0.011 2 959 90 90 VAL C C 174.847 0.031 1 960 90 90 VAL CA C 62.009 0.066 1 961 90 90 VAL CB C 33.843 0.203 1 962 90 90 VAL CG1 C 20.708 0.187 2 963 90 90 VAL N N 127.573 0.086 1 964 91 91 VAL H H 9.412 0.007 1 965 91 91 VAL HA H 4.878 0.012 1 966 91 91 VAL HB H 1.979 0.009 1 967 91 91 VAL HG1 H 0.698 0.013 2 968 91 91 VAL C C 176.423 0.052 1 969 91 91 VAL CA C 60.615 0.072 1 970 91 91 VAL CB C 34.242 0.104 1 971 91 91 VAL CG1 C 21.812 0.19 2 972 91 91 VAL N N 127.437 0.062 1 973 92 92 ASN H H 9.483 0.011 1 974 92 92 ASN HA H 5.302 0.021 1 975 92 92 ASN HB2 H 2.884 0.045 2 976 92 92 ASN HB3 H 2.884 . 2 977 92 92 ASN HD21 H 7.452 0.008 2 978 92 92 ASN HD22 H 6.67 0.01 2 979 92 92 ASN C C 175.444 0.054 1 980 92 92 ASN CA C 52.875 0.092 1 981 92 92 ASN CB C 40.181 0.183 1 982 92 92 ASN N N 130.223 0.131 1 983 92 92 ASN ND2 N 111.501 0.034 1 984 93 93 SER H H 9.034 0.013 1 985 93 93 SER HA H 6.181 0.01 1 986 93 93 SER HB2 H 3.712 0.01 2 987 93 93 SER HB3 H 3.136 0.023 2 988 93 93 SER C C 172.145 0.013 1 989 93 93 SER CA C 57.951 0.069 1 990 93 93 SER CB C 67.248 0.141 1 991 93 93 SER N N 119.722 0.053 1 992 94 94 GLU H H 8.642 0.013 1 993 94 94 GLU HA H 5.175 0.012 1 994 94 94 GLU HB2 H 1.788 0.01 2 995 94 94 GLU HB3 H 1.788 . 2 996 94 94 GLU HG2 H 1.956 0.003 2 997 94 94 GLU HG3 H 1.956 . 2 998 94 94 GLU C C 176.359 0.022 1 999 94 94 GLU CA C 54.781 0.052 1 1000 94 94 GLU CB C 34.332 0.17 1 1001 94 94 GLU CG C 35.828 0.067 1 1002 94 94 GLU N N 121.544 0.04 1 1003 95 95 LEU H H 8.769 0.017 1 1004 95 95 LEU HA H 4.641 0.001 1 1005 95 95 LEU HB2 H 1.525 0.004 2 1006 95 95 LEU HB3 H 1.525 . 2 1007 95 95 LEU HG H 1.257 0.007 1 1008 95 95 LEU HD1 H 0.775 0.018 2 1009 95 95 LEU HD2 H 0.431 0.018 2 1010 95 95 LEU C C 177.418 0 1 1011 95 95 LEU CA C 53.727 0.058 1 1012 95 95 LEU CB C 42.434 0 1 1013 95 95 LEU N N 126.952 0.154 1 1014 96 96 PRO HA H 4.226 0.008 1 1015 96 96 PRO HB2 H 2.297 0.016 2 1016 96 96 PRO HB3 H 1.829 0.024 2 1017 96 96 PRO HG2 H 2.069 0.003 2 1018 96 96 PRO HG3 H 2.011 0.019 2 1019 96 96 PRO HD2 H 4.027 0.009 2 1020 96 96 PRO HD3 H 3.709 0.014 2 1021 96 96 PRO C C 176.828 0.011 1 1022 96 96 PRO CA C 65.314 0.092 1 1023 96 96 PRO CB C 31.613 0.082 1 1024 96 96 PRO CG C 27.664 0.104 1 1025 96 96 PRO CD C 50.884 0.089 1 1026 97 97 ASP H H 7.119 0.004 1 1027 97 97 ASP HA H 4.352 0.007 1 1028 97 97 ASP HB2 H 2.413 0.016 2 1029 97 97 ASP HB3 H 2.939 0.01 2 1030 97 97 ASP C C 177.155 0.041 1 1031 97 97 ASP CA C 53.309 0.044 1 1032 97 97 ASP CB C 40.273 0.072 1 1033 97 97 ASP N N 112.194 0.056 1 1034 98 98 GLY H H 8.128 0.007 1 1035 98 98 GLY HA2 H 4.268 0.069 2 1036 98 98 GLY HA3 H 3.614 0.025 2 1037 98 98 GLY C C 175.225 0.023 1 1038 98 98 GLY CA C 44.709 0.122 1 1039 98 98 GLY N N 108.647 0.03 1 1040 99 99 ARG H H 7.77 0.004 1 1041 99 99 ARG HA H 4.011 0.01 1 1042 99 99 ARG HB2 H 1.51 0.021 2 1043 99 99 ARG HB3 H 1.872 0.024 2 1044 99 99 ARG HG2 H 1.543 0.017 2 1045 99 99 ARG HG3 H 1.543 . 2 1046 99 99 ARG HD2 H 2.771 0.011 2 1047 99 99 ARG HD3 H 3.1 0.007 2 1048 99 99 ARG C C 175.315 0.029 1 1049 99 99 ARG CA C 58.327 0.093 1 1050 99 99 ARG CB C 31.753 0.1 1 1051 99 99 ARG CG C 27.487 0.151 1 1052 99 99 ARG CD C 44.053 0.106 1 1053 99 99 ARG N N 121.421 0.032 1 1054 100 100 LYS H H 7.953 0.005 1 1055 100 100 LYS HA H 5.201 0.016 1 1056 100 100 LYS HB2 H 1.864 0.016 2 1057 100 100 LYS HB3 H 1.556 0.013 2 1058 100 100 LYS HG2 H 1.257 0.014 2 1059 100 100 LYS HG3 H 1.257 0.014 2 1060 100 100 LYS HD2 H 1.494 0.002 2 1061 100 100 LYS HD3 H 1.494 0.002 2 1062 100 100 LYS HE2 H 2.819 0.01 2 1063 100 100 LYS HE3 H 2.819 0.01 2 1064 100 100 LYS C C 176.751 0.017 1 1065 100 100 LYS CA C 54.825 0.137 1 1066 100 100 LYS CB C 36.725 0.087 1 1067 100 100 LYS CG C 24.821 0 1 1068 100 100 LYS CD C 29.292 0.092 1 1069 100 100 LYS CE C 42.254 0 1 1070 100 100 LYS N N 118.898 0.065 1 1071 101 101 GLY H H 8.281 0.009 1 1072 101 101 GLY HA2 H 4.566 0.016 2 1073 101 101 GLY HA3 H 3.893 0.009 2 1074 101 101 GLY C C 172.209 0.019 1 1075 101 101 GLY CA C 45.356 0.124 1 1076 101 101 GLY N N 106.938 0.068 1 1077 102 102 THR H H 8.303 0.003 1 1078 102 102 THR HA H 5.432 0.015 1 1079 102 102 THR HB H 3.833 0.013 1 1080 102 102 THR HG2 H 1.064 0.008 1 1081 102 102 THR C C 174.172 0.046 1 1082 102 102 THR CA C 60.904 0.28 1 1083 102 102 THR CB C 72.791 0.218 1 1084 102 102 THR CG2 C 22.119 0.038 1 1085 102 102 THR N N 112.234 0.049 1 1086 103 103 ARG H H 9 0.009 1 1087 103 103 ARG HA H 4.95 0.013 1 1088 103 103 ARG HB2 H 1.048 0.028 2 1089 103 103 ARG HB3 H 1.575 0.036 2 1090 103 103 ARG HG2 H 0.728 0.004 2 1091 103 103 ARG HG3 H 0.728 0.004 2 1092 103 103 ARG C C 173.738 0.051 1 1093 103 103 ARG CA C 54.525 0.184 1 1094 103 103 ARG CB C 34.776 0.071 1 1095 103 103 ARG N N 123.267 0.117 1 1096 104 104 THR H H 8.686 0.009 1 1097 104 104 THR HA H 5.079 0.042 1 1098 104 104 THR HB H 3.736 0.023 1 1099 104 104 THR HG2 H 0.742 0.002 1 1100 104 104 THR C C 173.147 0.038 1 1101 104 104 THR CA C 60.974 0.236 1 1102 104 104 THR CB C 70.712 0.079 1 1103 104 104 THR N N 117.235 0.055 1 1104 105 105 TYR H H 9.603 0.01 1 1105 105 105 TYR HA H 4.454 0.032 1 1106 105 105 TYR HB2 H 2.934 0.009 2 1107 105 105 TYR HB3 H 2.934 0.009 2 1108 105 105 TYR C C 174.106 0.027 1 1109 105 105 TYR CA C 56.323 0.12 1 1110 105 105 TYR CB C 40.206 0.088 1 1111 105 105 TYR N N 126.882 0.069 1 1112 106 106 GLU H H 8.641 0.012 1 1113 106 106 GLU HA H 4.694 0.016 1 1114 106 106 GLU HB2 H 1.956 0.012 2 1115 106 106 GLU HB3 H 1.956 0.012 2 1116 106 106 GLU HG2 H 2.316 0 2 1117 106 106 GLU HG3 H 2.316 0 2 1118 106 106 GLU C C 176.17 0.018 1 1119 106 106 GLU CA C 55.232 0.14 1 1120 106 106 GLU CB C 31.499 0.201 1 1121 106 106 GLU CG C 35.891 0 1 1122 106 106 GLU N N 122.845 0.177 1 1123 107 107 PHE H H 8.719 0.012 1 1124 107 107 PHE HA H 4.805 0.02 1 1125 107 107 PHE HB2 H 2.735 0.013 2 1126 107 107 PHE HB3 H 2.735 0.013 2 1127 107 107 PHE C C 175.036 0.033 1 1128 107 107 PHE CA C 58.564 0.264 1 1129 107 107 PHE CB C 41.537 0.096 1 1130 107 107 PHE N N 126.242 0.132 1 1131 108 108 CYS H H 9.244 0.006 1 1132 108 108 CYS HA H 4.932 0.015 1 1133 108 108 CYS HB2 H 3.171 0.023 2 1134 108 108 CYS HB3 H 3.171 0.023 2 1135 108 108 CYS C C 174.54 0.057 1 1136 108 108 CYS CA C 56.369 0.029 1 1137 108 108 CYS CB C 30.777 0.095 1 1138 108 108 CYS N N 115.996 0.058 1 1139 109 109 ASP H H 9.031 0.005 1 1140 109 109 ASP HA H 4.482 0.091 1 1141 109 109 ASP HB2 H 2.657 0.014 2 1142 109 109 ASP HB3 H 2.657 0.014 2 1143 109 109 ASP C C 178.668 0.03 1 1144 109 109 ASP CA C 58.385 0.042 1 1145 109 109 ASP CB C 39.977 0.123 1 1146 109 109 ASP N N 121.422 0.047 1 1147 110 110 LYS H H 8.165 0.008 1 1148 110 110 LYS HA H 4.301 0.037 1 1149 110 110 LYS HB2 H 1.838 0.031 2 1150 110 110 LYS HB3 H 1.838 0.031 2 1151 110 110 LYS HG2 H 1.423 0.013 2 1152 110 110 LYS HG3 H 1.423 0.013 2 1153 110 110 LYS HD2 H 1.574 0.005 2 1154 110 110 LYS HD3 H 1.574 0.005 2 1155 110 110 LYS C C 177.665 0.046 1 1156 110 110 LYS CA C 57.593 0.211 1 1157 110 110 LYS CB C 33.498 0.204 1 1158 110 110 LYS CG C 25.201 0.125 1 1159 110 110 LYS CD C 29.065 0.183 1 1160 110 110 LYS N N 117.715 0.069 1 1161 111 111 GLY H H 7.667 0.014 1 1162 111 111 GLY HA2 H 5.014 0.021 2 1163 111 111 GLY HA3 H 3.894 0.012 2 1164 111 111 GLY C C 170.238 0.022 1 1165 111 111 GLY CA C 46.947 0.172 1 1166 111 111 GLY N N 107.355 0.093 1 1167 112 112 PHE H H 8.078 0.006 1 1168 112 112 PHE HA H 5.321 0.027 1 1169 112 112 PHE HB2 H 2.145 0.024 2 1170 112 112 PHE HB3 H 1.626 0.012 2 1171 112 112 PHE C C 172.139 0.036 1 1172 112 112 PHE CA C 56.586 0.101 1 1173 112 112 PHE CB C 41.428 0.037 1 1174 112 112 PHE N N 115.812 0.037 1 1175 113 113 VAL H H 7.946 0.009 1 1176 113 113 VAL HA H 4.357 0.024 1 1177 113 113 VAL HB H 1.675 0.032 1 1178 113 113 VAL HG1 H 0.67 0.037 2 1179 113 113 VAL HG2 H 0.267 0.014 2 1180 113 113 VAL C C 174.768 0.044 1 1181 113 113 VAL CA C 60.676 0.074 1 1182 113 113 VAL CB C 34.323 0.033 1 1183 113 113 VAL CG1 C 21.823 0.166 2 1184 113 113 VAL CG2 C 19.847 0.149 2 1185 113 113 VAL N N 118.84 0.047 1 1186 114 114 LEU H H 9.11 0.006 1 1187 114 114 LEU HA H 5.018 0.018 1 1188 114 114 LEU HB2 H 1.506 0.016 2 1189 114 114 LEU HB3 H 0.915 0.013 2 1190 114 114 LEU HG H 0.368 0.019 1 1191 114 114 LEU HD1 H 0.794 0.011 2 1192 114 114 LEU HD2 H -0.472 0.033 2 1193 114 114 LEU C C 174.47 0.053 1 1194 114 114 LEU CA C 52.141 0.102 1 1195 114 114 LEU CB C 44.349 0.077 1 1196 114 114 LEU CG C 25.82 0.1 1 1197 114 114 LEU CD1 C 20.934 0.006 2 1198 114 114 LEU CD2 C 20.98 0.182 2 1199 114 114 LEU N N 133.909 0.251 1 1200 115 115 THR H H 8.761 0.007 1 1201 115 115 THR HA H 4.673 0.019 1 1202 115 115 THR HB H 3.724 0.02 1 1203 115 115 THR HG2 H 0.9 0.028 1 1204 115 115 THR C C 173.982 0.022 1 1205 115 115 THR CA C 62.052 0.045 1 1206 115 115 THR CB C 69.073 0.065 1 1207 115 115 THR N N 123.668 0.104 1 1208 116 116 MET H H 9.352 0.007 1 1209 116 116 MET HA H 4.875 0.025 1 1210 116 116 MET HB2 H 1.116 0.011 2 1211 116 116 MET HB3 H 1.441 0.01 2 1212 116 116 MET HG2 H 1.78 0.018 2 1213 116 116 MET HG3 H 1.633 0.006 2 1214 116 116 MET C C 173.409 0 1 1215 116 116 MET CA C 53.552 0.079 1 1216 116 116 MET CB C 35.156 0.151 1 1217 116 116 MET N N 127.687 0.043 1 1218 117 117 CYS HA H 5.446 0.04 1 1219 117 117 CYS HB2 H 2.729 0.012 2 1220 117 117 CYS HB3 H 2.871 0.052 2 1221 117 117 CYS C C 175.551 0.059 1 1222 117 117 CYS CA C 56.974 0.252 1 1223 117 117 CYS CB C 30.454 0.111 1 1224 118 118 ALA H H 8.651 0.011 1 1225 118 118 ALA HA H 4.613 0.036 1 1226 118 118 ALA HB H 1.162 0.012 1 1227 118 118 ALA C C 176.965 0.076 1 1228 118 118 ALA CA C 52.876 0.19 1 1229 118 118 ALA CB C 19.514 0.125 1 1230 118 118 ALA N N 129.048 0.047 1 1231 119 119 GLY H H 9.218 0.011 1 1232 119 119 GLY HA2 H 3.812 0.014 2 1233 119 119 GLY HA3 H 3.588 0.025 2 1234 119 119 GLY C C 174.868 0.032 1 1235 119 119 GLY CA C 47.4 0.109 1 1236 119 119 GLY N N 116.204 0.042 1 1237 120 120 ASP H H 8.743 0.012 1 1238 120 120 ASP HA H 4.496 0.014 1 1239 120 120 ASP HB2 H 2.662 0.016 2 1240 120 120 ASP HB3 H 2.522 0.005 2 1241 120 120 ASP C C 175.71 0.031 1 1242 120 120 ASP CA C 54.342 0.047 1 1243 120 120 ASP CB C 40.739 0.094 1 1244 120 120 ASP N N 125.847 0.112 1 1245 121 121 MET H H 8.077 0.009 1 1246 121 121 MET HA H 4.672 0.009 1 1247 121 121 MET HB2 H 2.166 0.016 2 1248 121 121 MET HB3 H 1.91 0.009 2 1249 121 121 MET HG2 H 2.415 0.007 2 1250 121 121 MET HG3 H 2.415 0.007 2 1251 121 121 MET C C 175.447 0.079 1 1252 121 121 MET CA C 54.733 0.116 1 1253 121 121 MET CB C 33.676 0.053 1 1254 121 121 MET CG C 30.918 0 1 1255 121 121 MET N N 119.778 0.055 1 1256 122 122 VAL H H 8.317 0.014 1 1257 122 122 VAL HA H 5.104 0.011 1 1258 122 122 VAL HB H 1.742 0.009 1 1259 122 122 VAL HG1 H 0.705 0.011 2 1260 122 122 VAL HG2 H 0.776 0.007 2 1261 122 122 VAL C C 175.532 0.031 1 1262 122 122 VAL CA C 60.679 0.064 1 1263 122 122 VAL CB C 35.346 0.155 1 1264 122 122 VAL CG1 C 20.902 0.056 2 1265 122 122 VAL CG2 C 21.534 0.198 2 1266 122 122 VAL N N 123.944 0.078 1 1267 123 123 ALA H H 8.908 0.005 1 1268 123 123 ALA HA H 4.898 0.008 1 1269 123 123 ALA HB H 1.04 0.012 1 1270 123 123 ALA C C 175.569 0.066 1 1271 123 123 ALA CA C 50.381 0.066 1 1272 123 123 ALA CB C 22.56 0.098 1 1273 123 123 ALA N N 128.691 0.062 1 1274 124 124 LYS H H 8.665 0.007 1 1275 124 124 LYS HA H 5.389 0.028 1 1276 124 124 LYS HB2 H 1.009 0.004 2 1277 124 124 LYS HB3 H 1.38 0.016 2 1278 124 124 LYS HG2 H 1.201 0.011 2 1279 124 124 LYS HG3 H 1.135 0.005 2 1280 124 124 LYS HD2 H 1.303 0.037 2 1281 124 124 LYS HD3 H 1.303 0.037 2 1282 124 124 LYS HE2 H 2.567 0.005 2 1283 124 124 LYS HE3 H 2.567 0.005 2 1284 124 124 LYS C C 175.08 0.018 1 1285 124 124 LYS CA C 54.448 0.045 1 1286 124 124 LYS CB C 38.304 0.091 1 1287 124 124 LYS CG C 25.53 0.092 1 1288 124 124 LYS CD C 29.488 0.067 1 1289 124 124 LYS CE C 42.144 0.034 1 1290 124 124 LYS N N 117.886 0.11 1 1291 125 125 ARG H H 8.676 0.021 1 1292 125 125 ARG HA H 4.84 0.018 1 1293 125 125 ARG HB2 H 1.629 0.02 2 1294 125 125 ARG HB3 H 1.129 0.007 2 1295 125 125 ARG HG2 H 0.975 0.003 2 1296 125 125 ARG HG3 H 0.705 0.018 2 1297 125 125 ARG HD2 H 3.439 0 2 1298 125 125 ARG HD3 H 3.439 0 2 1299 125 125 ARG C C 173.625 0 1 1300 125 125 ARG CA C 54.95 0.053 1 1301 125 125 ARG CB C 35.112 0.052 1 1302 125 125 ARG CG C 24.658 0 1 1303 125 125 ARG N N 117.567 0.122 1 1304 126 126 TYR H H 8.564 0.007 1 1305 126 126 TYR HA H 4.449 0.012 1 1306 126 126 TYR HB2 H 2.646 0.008 2 1307 126 126 TYR HB3 H 2.888 0.019 2 1308 126 126 TYR HD1 H 6.877 0.008 3 1309 126 126 TYR HD2 H 6.877 0.008 3 1310 126 126 TYR HE1 H 6.5 0.011 3 1311 126 126 TYR HE2 H 6.5 0.011 3 1312 126 126 TYR C C 173.976 0.038 1 1313 126 126 TYR CA C 57.397 0.055 1 1314 126 126 TYR CB C 39.329 0.119 1 1315 126 126 TYR N N 122.613 0.071 1 1316 127 127 PHE H H 8.72 0.011 1 1317 127 127 PHE HA H 4.812 0.008 1 1318 127 127 PHE HB2 H 1.907 0.019 2 1319 127 127 PHE HB3 H 1.136 0.03 2 1320 127 127 PHE HD1 H 6.166 0 3 1321 127 127 PHE HD2 H 6.166 0 3 1322 127 127 PHE C C 175.549 0.035 1 1323 127 127 PHE CA C 56.369 0.05 1 1324 127 127 PHE CB C 42.409 0.051 1 1325 127 127 PHE N N 122.693 0.079 1 1326 128 128 ILE H H 9.375 0.008 1 1327 128 128 ILE HA H 4.899 0.024 1 1328 128 128 ILE HB H 1.78 0.014 1 1329 128 128 ILE HG12 H 1.458 0.017 2 1330 128 128 ILE HG13 H 1.058 0.025 2 1331 128 128 ILE HG2 H 0.879 0.009 1 1332 128 128 ILE HD1 H 0.691 0.016 1 1333 128 128 ILE C C 175.582 0.046 1 1334 128 128 ILE CA C 58.844 0.123 1 1335 128 128 ILE CB C 40.976 0.078 1 1336 128 128 ILE CG1 C 27.31 0.118 1 1337 128 128 ILE CG2 C 17.475 0.117 1 1338 128 128 ILE CD1 C 12.649 0.155 1 1339 128 128 ILE N N 121.286 0.082 1 1340 129 129 ARG H H 8.834 0.013 1 1341 129 129 ARG HA H 4.075 0.017 1 1342 129 129 ARG HB2 H 1.566 0.017 2 1343 129 129 ARG HB3 H 1.566 0.017 2 1344 129 129 ARG HG2 H 1.25 0.014 2 1345 129 129 ARG HG3 H 1.25 0.014 2 1346 129 129 ARG HD2 H 3.051 0.026 2 1347 129 129 ARG HD3 H 3.051 0.026 2 1348 129 129 ARG C C 175.657 0.028 1 1349 129 129 ARG CA C 57.659 0.087 1 1350 129 129 ARG CB C 31.585 0.067 1 1351 129 129 ARG CG C 27.073 0 1 1352 129 129 ARG CD C 43.096 0 1 1353 129 129 ARG N N 128.607 0.095 1 1354 130 130 THR H H 8.262 0.013 1 1355 130 130 THR HA H 4.144 0.017 1 1356 130 130 THR HB H 4.069 0.025 1 1357 130 130 THR HG2 H 0.999 0.006 1 1358 130 130 THR C C 178.934 0 1 1359 130 130 THR CA C 62.351 0.094 1 1360 130 130 THR CB C 70.31 0.2 1 1361 130 130 THR N N 125.077 0.121 1 stop_ save_