data_15785 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C2A domain of synaptototagmin I solution structure in the FGF-1-C2A binary complex: key component in the fibroblast growthfactor non-classical pathway ; _BMRB_accession_number 15785 _BMRB_flat_file_name bmr15785.str _Entry_type original _Submission_date 2008-05-28 _Accession_date 2008-05-28 _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 Mohan Sepuru Krishna . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 736 "13C chemical shifts" 531 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2009-10-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15783 FGF-1 stop_ _Original_release_date 2008-05-28 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; A residue-level investigation of the equilibrium unfolding of the C2A domain of synaptotagmin 1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19723500 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anbazhagan Veerappan . . 2 Wang Han-Min . . 3 Lu Ching-Song . . 4 Yu Chin . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_name_full 'Archives of biochemistry and biophysics' _Journal_volume 490 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 158 _Page_last 162 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C2A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C2A $C2A 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_C2A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C2A _Molecular_mass 14784.028 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; EKLGKLQYSLDYDFQNNQLL VGIIQAAELPALDMGGTSDP YVKVFLLPDKKKKFETKVHR KTLNPVFNEQFTFKVPYSEL GGKTLVMAVYDFDRFSKHDI IGEFKVPMNTVDFGHVTEEW RDLQSAEK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LYS 3 LEU 4 GLY 5 LYS 6 LEU 7 GLN 8 TYR 9 SER 10 LEU 11 ASP 12 TYR 13 ASP 14 PHE 15 GLN 16 ASN 17 ASN 18 GLN 19 LEU 20 LEU 21 VAL 22 GLY 23 ILE 24 ILE 25 GLN 26 ALA 27 ALA 28 GLU 29 LEU 30 PRO 31 ALA 32 LEU 33 ASP 34 MET 35 GLY 36 GLY 37 THR 38 SER 39 ASP 40 PRO 41 TYR 42 VAL 43 LYS 44 VAL 45 PHE 46 LEU 47 LEU 48 PRO 49 ASP 50 LYS 51 LYS 52 LYS 53 LYS 54 PHE 55 GLU 56 THR 57 LYS 58 VAL 59 HIS 60 ARG 61 LYS 62 THR 63 LEU 64 ASN 65 PRO 66 VAL 67 PHE 68 ASN 69 GLU 70 GLN 71 PHE 72 THR 73 PHE 74 LYS 75 VAL 76 PRO 77 TYR 78 SER 79 GLU 80 LEU 81 GLY 82 GLY 83 LYS 84 THR 85 LEU 86 VAL 87 MET 88 ALA 89 VAL 90 TYR 91 ASP 92 PHE 93 ASP 94 ARG 95 PHE 96 SER 97 LYS 98 HIS 99 ASP 100 ILE 101 ILE 102 GLY 103 GLU 104 PHE 105 LYS 106 VAL 107 PRO 108 MET 109 ASN 110 THR 111 VAL 112 ASP 113 PHE 114 GLY 115 HIS 116 VAL 117 THR 118 GLU 119 GLU 120 TRP 121 ARG 122 ASP 123 LEU 124 GLN 125 SER 126 ALA 127 GLU 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C2A Human 9606 Eukaryota Metazoa Homo sapiens 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 $C2A 'recombinant technology' . Escherichia coli BL21(DE3) pGEX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25mM Phosphate buffer; 90%H20, 10% D20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C2A 1.0 mM '[U-100% 13C; U-100% 15N]' 'Phosphate buffer' 25 mM . H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV600 _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV800 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_chemical_shift_set _Saveframe_category assigned_chemical_shifts _Details 'Derived from the file: /home/krishna/C2A/run34/data/15N/15N.ppm' loop_ _Experiment_label 3D_15N-separated_NOESY '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' 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 C2A _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 GLU N N 124.7 0.0 . 2 1 1 GLU CA C 55.78 0.0 . 3 1 1 GLU CB C 29.71 0.0 . 4 1 1 GLU CG C 35.83 0.0 . 5 1 1 GLU C C 175.402 0.0 . 6 1 1 GLU H H 8.444 0.0 . 7 1 1 GLU HA H 4.252 0.0 . 8 1 1 GLU HB3 H 1.998 0.0 . 9 1 1 GLU HB2 H 1.909 0.0 . 10 1 1 GLU HG3 H 2.153 0.0 . 11 1 1 GLU HG2 H 2.24 0.0 . 12 2 2 LYS N N 123.2 0.0 . 13 2 2 LYS CA C 55.55 0.0 . 14 2 2 LYS CB C 31.73 0.0 . 15 2 2 LYS CG C 24.57 0.0 . 16 2 2 LYS CD C 28.62 0.0 . 17 2 2 LYS CE C 42.38 0.0 . 18 2 2 LYS H H 8.32 0.0 . 19 2 2 LYS C C 176.041 0.0 . 20 2 2 LYS HA H 4.413 0.0 . 21 2 2 LYS HB3 H 1.761 0.0 . 22 2 2 LYS HB2 H 1.761 0.0 . 23 2 2 LYS HG3 H 1.44 0.0 . 24 2 2 LYS HG2 H 1.357 0.0 . 25 2 2 LYS HD3 H 1.622 0.0 . 26 2 2 LYS HD2 H 1.622 0.0 . 27 2 2 LYS HE3 H 2.932 0.0 . 28 2 2 LYS HE2 H 2.932 0.0 . 29 3 3 LEU N N 124.7 0.0 . 30 3 3 LEU CA C 53.8 0.0 . 31 3 3 LEU CB C 43.351 0.0 . 32 3 3 LEU CG C 26.31 0.0 . 33 3 3 LEU CD1 C 24.28 0.0 . 34 3 3 LEU CD2 C 21.24 0.0 . 35 3 3 LEU C C 173.289 0.0 . 36 3 3 LEU H H 8.319 0.0 . 37 3 3 LEU HA H 4.363 0.0 . 38 3 3 LEU HB3 H 1.506 0.0 . 39 3 3 LEU HB2 H 1.506 0.0 . 40 3 3 LEU HG H 1.429 0.0 . 41 3 3 LEU HD1 H 0.75384 0.0 . 42 3 3 LEU HD2 H 0.7534 0.0 . 43 4 4 GLY N N 102.1 0.0 . 44 4 4 GLY CA C 44.232 0.0 . 45 4 4 GLY C C 174.476 0.0 . 46 4 4 GLY H H 7.412 0.0 . 47 4 4 GLY HA3 H 4.367 0.0 . 48 4 4 GLY HA2 H 3.662 0.0 . 49 5 5 LYS N N 114.993 0.0 . 50 5 5 LYS CA C 54.807 0.0 . 51 5 5 LYS CB C 36.664 0.0 . 52 5 5 LYS CG C 23.52 0.0 . 53 5 5 LYS CD C 29.3 0.0 . 54 5 5 LYS CE C 40.97 0.0 . 55 5 5 LYS C C 173.762 0.0 . 56 5 5 LYS H H 8.748 0.0 . 57 5 5 LYS HA H 5.333 0.0 . 58 5 5 LYS HB3 H 2.093 0.0 . 59 5 5 LYS HB2 H 1.544 0.0 . 60 5 5 LYS HG3 H 1.375 0.0 . 61 5 5 LYS HG2 H 1.31 0.0 . 62 5 5 LYS HD3 H 1.2844 0.0 . 63 5 5 LYS HD2 H 1.17 0.0 . 64 5 5 LYS HE3 H 2.014 0.0 . 65 5 5 LYS HE2 H 1.868 0.0 . 66 6 6 LEU N N 122.195 0.0 . 67 6 6 LEU CA C 53.76 0.0 . 68 6 6 LEU CB C 47.948 0.0 . 69 6 6 LEU CG C 27.07 0.0 . 70 6 6 LEU CD1 C 24.72 0.0 . 71 6 6 LEU CD2 C 26.42 0.0 . 72 6 6 LEU C C 172.524 0.0 . 73 6 6 LEU H H 9.058 0.0 . 74 6 6 LEU HA H 5.312 0.0 . 75 6 6 LEU HB3 H 1.924 0.0 . 76 6 6 LEU HB2 H 1.371 0.0 . 77 6 6 LEU HG H 1.73 0.0 . 78 6 6 LEU HD1 H 0.8772 0.0 . 79 6 6 LEU HD2 H 0.8772 0.0 . 80 7 7 GLN N N 127.8 0.0 . 81 7 7 GLN NE2 N 109.1 0.0 . 82 7 7 GLN CA C 52.595 0.0 . 83 7 7 GLN CB C 28.032 0.0 . 84 7 7 GLN CG C 32.28 0.0 . 85 7 7 GLN C C 173.707 0.0 . 86 7 7 GLN H H 8.945 0.0 . 87 7 7 GLN HA H 5.17 0.0 . 88 7 7 GLN HB3 H 1.239 0.0 . 89 7 7 GLN HB2 H 1.24 0.0 . 90 7 7 GLN HG3 H 1.293 0.0 . 91 7 7 GLN HG2 H 2.36 0.0 . 92 7 7 GLN HE21 H 6.385 0.0 . 93 7 7 GLN HE22 H 6.192 0.0 . 94 8 8 TYR N N 125.7 0.0 . 95 8 8 TYR CA C 54.578 0.0 . 96 8 8 TYR CB C 42.236 0.0 . 97 8 8 TYR C C 171.582 0.0 . 98 8 8 TYR H H 8.445 0.0 . 99 8 8 TYR HA H 5.401 0.0 . 100 8 8 TYR HB3 H 3.296 0.0 . 101 8 8 TYR HB2 H 2.703 0.0 . 102 9 9 SER N N 113.3 0.0 . 103 9 9 SER H H 9.486 0.0 . 104 9 9 SER CA C 55.195 0.0 . 105 9 9 SER CB C 67.116 0.0 . 106 9 9 SER C C 173.486 0.0 . 107 9 9 SER HA H 5.4 0.0 . 108 9 9 SER HB3 H 3.792 0.0 . 109 9 9 SER HB2 H 3.534 0.0 . 110 10 10 LEU N N 120.7 0.0 . 111 10 10 LEU CA C 53.388 0.0 . 112 10 10 LEU CB C 46.946 0.0 . 113 10 10 LEU C C 174.64 0.0 . 114 10 10 LEU CG C 26.71 0.0 . 115 10 10 LEU CD1 C 25.62 0.0 . 116 10 10 LEU CD2 C 27.5 0.0 . 117 10 10 LEU H H 8.698 0.0 . 118 10 10 LEU HA H 5.471 0.0 . 119 10 10 LEU HB3 H 1.813 0.0 . 120 10 10 LEU HB2 H 1.516 0.0 . 121 10 10 LEU HG H 1.85 0.0 . 122 10 10 LEU HD1 H 1.099 0.0 . 123 10 10 LEU HD2 H 0.9949 0.0 . 124 11 11 ASP N N 119.76 0.0 . 125 11 11 ASP CA C 52.525 0.0 . 126 11 11 ASP CB C 44.683 0.0 . 127 11 11 ASP C C 173.093 0.0 . 128 11 11 ASP H H 8.673 0.0 . 129 11 11 ASP HA H 5.126 0.0 . 130 11 11 ASP HB3 H 2.739 0.0 . 131 11 11 ASP HB2 H 2.492 0.0 . 132 12 12 TYR N N 124.2 0.0 . 133 12 12 TYR CA C 57.883 0.0 . 134 12 12 TYR CB C 40.054 0.0 . 135 12 12 TYR C C 171.962 0.0 . 136 12 12 TYR H H 8.898 0.0 . 137 12 12 TYR HA H 4.609 0.0 . 138 12 12 TYR HB3 H 2.07 0.0 . 139 12 12 TYR HB2 H 1.783 0.0 . 140 12 12 TYR HD1 H 5.35 0.0 . 141 12 12 TYR HE1 H 7.09 0.0 . 142 13 13 ASP N N 126.4 0.0 . 143 13 13 ASP CA C 51.141 0.0 . 144 13 13 ASP CB C 40.891 0.0 . 145 13 13 ASP C C 175.599 0.0 . 146 13 13 ASP H H 8.018 0.0 . 147 13 13 ASP HA H 4.591 0.0 . 148 13 13 ASP HB3 H 2.615 0.0 . 149 13 13 ASP HB2 H 2.38 0.0 . 150 14 14 PHE N N 123.575 0.0 . 151 14 14 PHE CA C 60.734 0.0 . 152 14 14 PHE CB C 38.821 0.0 . 153 14 14 PHE C C 176.704 0.0 . 154 14 14 PHE H H 8.54 0.0 . 155 14 14 PHE HA H 4.187 0.0 . 156 14 14 PHE HB3 H 3.187 0.0 . 157 14 14 PHE HB2 H 2.85 0.0 . 158 15 15 GLN N N 118.5 0.0 . 159 15 15 GLN NE2 N 112.5 0.0 . 160 15 15 GLN CA C 57.927 0.0 . 161 15 15 GLN CB C 28.129 0.0 . 162 15 15 GLN CG C 33.65 0.0 . 163 15 15 GLN C C 176.646 0.0 . 164 15 15 GLN H H 8.307 0.0 . 165 15 15 GLN HA H 4.15 0.0 . 166 15 15 GLN HB3 H 2.124 0.0 . 167 15 15 GLN HB2 H 2.03 0.0 . 168 15 15 GLN HG3 H 2.269 0.0 . 169 15 15 GLN HG2 H 2.269 0.0 . 170 15 15 GLN HE21 H 7.51 0.0 . 171 15 15 GLN HE22 H 6.963 0.0 . 172 16 16 ASN N N 113.392 0.0 . 173 16 16 ASN CA C 52.051 0.0 . 174 16 16 ASN CB C 39.238 0.0 . 175 16 16 ASN C C 173.191 0.0 . 176 16 16 ASN H H 7.347 0.0 . 177 16 16 ASN HA H 4.682 0.0 . 178 16 16 ASN HB3 H 2.484 0.0 . 179 16 16 ASN HB2 H 2.105 0.0 . 180 16 16 ASN ND2 N 118.2 0.0 . 181 16 16 ASN HD21 H 8.599 0.0 . 182 16 16 ASN HD22 H 6.885 0.0 . 183 17 17 ASN N N 118.2 0.0 . 184 17 17 ASN CA C 54.524 0.0 . 185 17 17 ASN CB C 36.825 0.0 . 186 17 17 ASN C C 175.797 0.0 . 187 17 17 ASN H H 7.682 0.0 . 188 17 17 ASN HA H 4.3 0.0 . 189 17 17 ASN HB3 H 2.509 0.0 . 190 17 17 ASN HB2 H 2.568 0.0 . 191 17 17 ASN ND2 N 113.7 0.0 . 192 17 17 ASN HD21 H 7.296 0.0 . 193 17 17 ASN HD22 H 6.928 0.0 . 194 18 18 GLN N N 110.518 0.0 . 195 18 18 GLN NE2 N 109.8 0.0 . 196 18 18 GLN CA C 52.888 0.0 . 197 18 18 GLN CB C 31.353 0.0 . 198 18 18 GLN CG C 33.8 0.0 . 199 18 18 GLN C C 171.717 0.0 . 200 18 18 GLN H H 6.757 0.0 . 201 18 18 GLN HA H 4.911 0.0 . 202 18 18 GLN HB3 H 1.728 0.0 . 203 18 18 GLN HB2 H 1.358 0.0 . 204 18 18 GLN HG3 H 2.08 0.0 . 205 18 18 GLN HG2 H 1.731 0.0 . 206 18 18 GLN HE21 H 7.163 0.0 . 207 18 18 GLN HE22 H 6.718 0.0 . 208 19 19 LEU N N 124.4 0.0 . 209 19 19 LEU CA C 53.873 0.0 . 210 19 19 LEU CB C 44.558 0.0 . 211 19 19 LEU CG C 26.8 0.0 . 212 19 19 LEU CD1 C 23.74 0.0 . 213 19 19 LEU CD2 C 26.34 0.0 . 214 19 19 LEU C C 173.731 0.0 . 215 19 19 LEU H H 9.048 0.0 . 216 19 19 LEU HA H 4.543 0.0 . 217 19 19 LEU HB3 H 2.117 0.0 . 218 19 19 LEU HB2 H 1.815 0.0 . 219 19 19 LEU HG H 1.645 0.0 . 220 19 19 LEU HD1 H 1.1184 0.0 . 221 19 19 LEU HD2 H 0.825 0.0 . 222 20 20 LEU N N 128.415 0.0 . 223 20 20 LEU CA C 53.695 0.0 . 224 20 20 LEU CB C 41.956 0.0 . 225 20 20 LEU CG C 26.92 0.0 . 226 20 20 LEU CD1 C 24.75 0.0 . 227 20 20 LEU CD2 C 24.16 0.0 . 228 20 20 LEU C C 175.696 0.0 . 229 20 20 LEU H H 9.021 0.0 . 230 20 20 LEU HA H 4.852 0.0 . 231 20 20 LEU HB3 H 1.619 0.0 . 232 20 20 LEU HB2 H 1.206 0.0 . 233 20 20 LEU HG H 1.363 0.0 . 234 20 20 LEU HD1 H 0.6895 0.0 . 235 20 20 LEU HD2 H 0.6216 0.0 . 236 21 21 VAL N N 125.838 0.0 . 237 21 21 VAL CA C 60.511 0.0 . 238 21 21 VAL CB C 45.331 0.0 . 239 21 21 VAL CG1 C 21.13 0.0 . 240 21 21 VAL C C 173.979 0.0 . 241 21 21 VAL H H 9.073 0.0 . 242 21 21 VAL HA H 4.853 0.0 . 243 21 21 VAL HB H 2.11 0.0 . 244 21 21 VAL HG1 H 0.993 0.0 . 245 21 21 VAL HG2 H 0.993 0.0 . 246 22 22 GLY N N 117.254 0.0 . 247 22 22 GLY CA C 43.843 0.0 . 248 22 22 GLY C C 172.485 0.0 . 249 22 22 GLY H H 9.486 0.0 . 250 22 22 GLY HA3 H 4.653 0.0 . 251 22 22 GLY HA2 H 3.52 0.0 . 252 23 23 ILE N N 125.106 0.0 . 253 23 23 ILE CA C 58.182 0.0 . 254 23 23 ILE CB C 35.29 0.0 . 255 23 23 ILE CG1 C 26.49 0.0 . 256 23 23 ILE CG2 C 17.87 0.0 . 257 23 23 ILE CD1 C 10.64 0.0 . 258 23 23 ILE C C 174.346 0.0 . 259 23 23 ILE H H 8.831 0.0 . 260 23 23 ILE HA H 4.33 0.0 . 261 23 23 ILE HB H 1.883 0.0 . 262 23 23 ILE HG13 H 1.476 0.0 . 263 23 23 ILE HG12 H 1.116 0.0 . 264 23 23 ILE HG2 H 0.52 0.0 . 265 23 23 ILE HD1 H 0.6723 0.0 . 266 24 24 ILE N N 126.735 0.0 . 267 24 24 ILE CA C 65.005 0.0 . 268 24 24 ILE CB C 37.79 0.0 . 269 24 24 ILE CG1 C 27.72 0.0 . 270 24 24 ILE CG2 C 17.44 0.0 . 271 24 24 ILE CD1 C 12.66 0.0 . 272 24 24 ILE C C 177.149 0.0 . 273 24 24 ILE H H 8.365 0.0 . 274 24 24 ILE HA H 3.903 0.0 . 275 24 24 ILE HB H 1.264 0.0 . 276 24 24 ILE HG13 H 1.269 0.0 . 277 24 24 ILE HG12 H 0.8623 0.0 . 278 24 24 ILE HG2 H 0.6853 0.0 . 279 24 24 ILE HD1 H 0.3936 0.0 . 280 25 25 GLN N N 110.662 0.0 . 281 25 25 GLN NE2 N 113.7 0.0 . 282 25 25 GLN CA C 54.295 0.0 . 283 25 25 GLN CB C 30.953 0.0 . 284 25 25 GLN CG C 31.57 0.0 . 285 25 25 GLN C C 171.152 0.0 . 286 25 25 GLN H H 7.706 0.0 . 287 25 25 GLN HA H 5.123 0.0 . 288 25 25 GLN HB3 H 2.13 0.0 . 289 25 25 GLN HB2 H 2.17 0.0 . 290 25 25 GLN HG3 H 2.1 0.0 . 291 25 25 GLN HE21 H 7.479 0.0 . 292 25 25 GLN HE22 H 6.932 0.0 . 293 26 26 ALA N N 121.3 0.0 . 294 26 26 ALA CA C 49.951 0.0 . 295 26 26 ALA CB C 22.406 0.0 . 296 26 26 ALA C C 171.937 0.0 . 297 26 26 ALA H H 9.195 0.0 . 298 26 26 ALA HA H 5.74 0.0 . 299 26 26 ALA HB H 1.54 0.0 . 300 27 27 ALA N N 120.1 0.0 . 301 27 27 ALA CA C 50.524 0.0 . 302 27 27 ALA CB C 24.047 0.0 . 303 27 27 ALA C C 174.984 0.0 . 304 27 27 ALA H H 9.118 0.0 . 305 27 27 ALA HA H 5.353 0.0 . 306 27 27 ALA HB H 1.319 0.0 . 307 28 28 GLU N N 112.6 0.0 . 308 28 28 GLU CA C 56.032 0.0 . 309 28 28 GLU CB C 25.966 0.0 . 310 28 28 GLU CG C 36.48 0.0 . 311 28 28 GLU C C 174.427 0.0 . 312 28 28 GLU H H 8.453 0.0 . 313 28 28 GLU HA H 3.648 0.0 . 314 28 28 GLU HB3 H 2.064 0.0 . 315 28 28 GLU HB2 H 2.064 0.0 . 316 28 28 GLU HG3 H 2.07 0.0 . 317 28 28 GLU HG2 H 2.01 0.0 . 318 29 29 LEU N N 116.093 0.0 . 319 29 29 LEU CA C 53.295 0.0 . 320 29 29 LEU CB C 39.64 0.0 . 321 29 29 LEU CG C 26.4 0.0 . 322 29 29 LEU CD1 C 22.2 0.0 . 323 29 29 LEU CD2 C 26.4 0.0 . 324 29 29 LEU C C 173.8 0.0 . 325 29 29 LEU H H 7.951 0.0 . 326 29 29 LEU HA H 4.33 0.0 . 327 29 29 LEU HB3 H 1.71 0.0 . 328 29 29 LEU HB2 H 1.27 0.0 . 329 29 29 LEU HG H 1.678 0.0 . 330 29 29 LEU HD1 H 0.908 0.0 . 331 29 29 LEU HD2 H 0.72 0.0 . 332 30 30 PRO CA C 61.76 0.0 . 333 30 30 PRO CB C 31.492 0.0 . 334 30 30 PRO CG C 27.5 0.0 . 335 30 30 PRO CD C 49.22 0.0 . 336 30 30 PRO C C 175.525 0.0 . 337 30 30 PRO HA H 4.327 0.0 . 338 30 30 PRO HB2 H 1.621 0.0 . 339 30 30 PRO HG3 H 1.957 0.0 . 340 30 30 PRO HG2 H 1.903 0.0 . 341 30 30 PRO HD3 H 3.68 0.0 . 342 30 30 PRO HD2 H 3.311 0.0 . 343 31 31 ALA N N 122.487 0.0 . 344 31 31 ALA CA C 50.604 0.0 . 345 31 31 ALA CB C 18.576 0.0 . 346 31 31 ALA C C 177.222 0.0 . 347 31 31 ALA H H 8.128 0.0 . 348 31 31 ALA HA H 4.13 0.0 . 349 31 31 ALA HB H 1.15 0.0 . 350 32 32 LEU N N 124.4 0.0 . 351 32 32 LEU CA C 55.041 0.0 . 352 32 32 LEU CB C 42.916 0.0 . 353 32 32 LEU CG C 27.43 0.0 . 354 32 32 LEU CD1 C 24.53 0.0 . 355 32 32 LEU CD2 C 22.87 0.0 . 356 32 32 LEU C C 176.852 0.0 . 357 32 32 LEU H H 8.035 0.0 . 358 32 32 LEU HA H 4.24 0.0 . 359 32 32 LEU HB3 H 1.531 0.0 . 360 32 32 LEU HB2 H 1.531 0.0 . 361 32 32 LEU HG H 1.472 0.0 . 362 32 32 LEU HD1 H 0.7411 0.0 . 363 32 32 LEU HD2 H 0.713 0.0 . 364 33 33 ASP N N 119.8 0.0 . 365 33 33 ASP CA C 52.948 0.0 . 366 33 33 ASP CB C 41.578 0.0 . 367 33 33 ASP C C 176.2 0.0 . 368 33 33 ASP H H 8.4 0.0 . 369 33 33 ASP HA H 4.785 0.0 . 370 33 33 ASP HB3 H 2.677 0.0 . 371 33 33 ASP HB2 H 2.706 0.0 . 372 34 34 MET N N 120.0 0.0 . 373 34 34 MET CA C 56.561 0.0 . 374 34 34 MET CB C 31.288 0.0 . 375 34 34 MET CG C 31.34 0.0 . 376 34 34 MET C C 176.483 0.0 . 377 34 34 MET H H 8.492 0.0 . 378 34 34 MET HA H 4.213 0.0 . 379 34 34 MET HB3 H 2.056 0.0 . 380 34 34 MET HB2 H 2.056 0.0 . 381 34 34 MET HG3 H 2.543 0.0 . 382 34 34 MET HG2 H 2.486 0.0 . 383 35 35 GLY N N 110.4 0.0 . 384 35 35 GLY CA C 44.884 0.0 . 385 35 35 GLY C C 174.831 0.0 . 386 35 35 GLY H H 8.668 0.0 . 387 35 35 GLY HA3 H 4.039 0.0 . 388 35 35 GLY HA2 H 3.818 0.0 . 389 36 36 GLY N N 107.4 0.0 . 390 36 36 GLY CA C 45.427 0.0 . 391 36 36 GLY C C 173.194 0.0 . 392 36 36 GLY H H 8.008 0.0 . 393 36 36 GLY HA3 H 4.0 0.0 . 394 36 36 GLY HA2 H 3.861 0.0 . 395 37 37 THR N N 111.1 0.0 . 396 37 37 THR CA C 59.954 0.0 . 397 37 37 THR CB C 70.589 0.0 . 398 37 37 THR CG2 C 20.84 0.0 . 399 37 37 THR C C 171.355 0.0 . 400 37 37 THR H H 7.476 0.0 . 401 37 37 THR HA H 4.511 0.0 . 402 37 37 THR HB H 3.994 0.0 . 403 37 37 THR HG2 H 0.9872 0.0 . 404 38 38 SER N N 115.811 0.0 . 405 38 38 SER CA C 57.664 0.0 . 406 38 38 SER CB C 70.51 0.0 . 407 38 38 SER C C 170.198 0.0 . 408 38 38 SER H H 7.257 0.0 . 409 38 38 SER HA H 4.707 0.0 . 410 38 38 SER HB3 H 3.719 0.0 . 411 38 38 SER HB2 H 3.475 0.0 . 412 39 39 ASP N N 121.288 0.0 . 413 39 39 ASP CA C 51.058 0.0 . 414 39 39 ASP CB C 42.21 0.0 . 415 39 39 ASP C C 172.5 0.0 . 416 39 39 ASP H H 8.698 0.0 . 417 39 39 ASP HA H 5.94 0.0 . 418 39 39 ASP HB3 H 3.14 0.0 . 419 39 39 ASP HB2 H 2.57 0.0 . 420 40 40 PRO CA C 62.44 0.0 . 421 40 40 PRO CB C 34.37 0.0 . 422 40 40 PRO CG C 28.08 0.0 . 423 40 40 PRO CD C 50.01 0.0 . 424 40 40 PRO C C 176.317 0.0 . 425 40 40 PRO HA H 5.826 0.0 . 426 40 40 PRO HB3 H 2.033 0.0 . 427 40 40 PRO HB2 H 1.706 0.0 . 428 40 40 PRO HG3 H 1.881 0.0 . 429 40 40 PRO HG2 H 1.664 0.0 . 430 40 40 PRO HD3 H 4.208 0.0 . 431 40 40 PRO HD2 H 3.579 0.0 . 432 41 41 TYR N N 113.769 0.0 . 433 41 41 TYR CA C 56.15 0.0 . 434 41 41 TYR CB C 40.246 0.0 . 435 41 41 TYR C C 171.425 0.0 . 436 41 41 TYR H H 8.703 0.0 . 437 41 41 TYR HA H 4.795 0.0 . 438 41 41 TYR HB3 H 3.045 0.0 . 439 41 41 TYR HE1 H 6.65 0.0 . 440 41 41 TYR HE2 H 6.65 0.0 . 441 42 42 VAL N N 119.919 0.0 . 442 42 42 VAL CA C 60.064 0.0 . 443 42 42 VAL CB C 33.816 0.0 . 444 42 42 VAL CG1 C 21.02 0.0 . 445 42 42 VAL CG2 C 22.76 0.0 . 446 42 42 VAL C C 174.456 0.0 . 447 42 42 VAL HA H 5.02 0.0 . 448 42 42 VAL HB H 1.509 0.0 . 449 42 42 VAL HG1 H 0.6271 0.0 . 450 42 42 VAL HG2 H 0.2345 0.0 . 451 43 43 LYS N N 125.776 0.0 . 452 43 43 LYS CA C 54.601 0.0 . 453 43 43 LYS CB C 36.096 0.0 . 454 43 43 LYS CG C 25.44 0.0 . 455 43 43 LYS CD C 30.0 0.0 . 456 43 43 LYS CE C 41.0 0.0 . 457 43 43 LYS C C 174.518 0.0 . 458 43 43 LYS H H 9.415 0.0 . 459 43 43 LYS HA H 5.374 0.0 . 460 43 43 LYS HB3 H 1.795 0.0 . 461 43 43 LYS HB2 H 1.75 0.0 . 462 43 43 LYS HG3 H 1.342 0.0 . 463 43 43 LYS HG2 H 1.347 0.0 . 464 43 43 LYS HD3 H 1.462 0.0 . 465 43 43 LYS HD2 H 1.386 0.0 . 466 43 43 LYS HE3 H 2.55 0.0 . 467 43 43 LYS HE2 H 2.124 0.0 . 468 44 44 VAL N N 121.484 0.0 . 469 44 44 VAL CA C 59.365 0.0 . 470 44 44 VAL CB C 34.818 0.0 . 471 44 44 VAL CG1 C 21.53 0.0 . 472 44 44 VAL CG2 C 21.89 0.0 . 473 44 44 VAL C C 173.928 0.0 . 474 44 44 VAL H H 8.845 0.0 . 475 44 44 VAL HA H 5.326 0.0 . 476 44 44 VAL HB H 1.744 0.0 . 477 44 44 VAL HG1 H 0.9112 0.0 . 478 44 44 VAL HG2 H 0.7981 0.0 . 479 45 45 PHE N N 120.6 0.0 . 480 45 45 PHE CA C 55.886 0.0 . 481 45 45 PHE CB C 39.882 0.0 . 482 45 45 PHE C C 171.102 0.0 . 483 45 45 PHE H H 8.254 0.0 . 484 45 45 PHE HA H 4.971 0.0 . 485 45 45 PHE HB3 H 3.43 0.0 . 486 45 45 PHE HB2 H 2.979 0.0 . 487 46 46 LEU N N 121.444 0.0 . 488 46 46 LEU CA C 52.376 0.0 . 489 46 46 LEU CB C 43.229 0.0 . 490 46 46 LEU CG C 25.73 0.0 . 491 46 46 LEU CD1 C 24.5 0.0 . 492 46 46 LEU CD2 C 24.5 0.0 . 493 46 46 LEU C C 176.176 0.0 . 494 46 46 LEU H H 9.137 0.0 . 495 46 46 LEU HA H 4.189 0.0 . 496 46 46 LEU HB3 H 1.685 0.0 . 497 46 46 LEU HB2 H 1.602 0.0 . 498 46 46 LEU HG H 0.93 0.0 . 499 46 46 LEU HD1 H 0.3547 0.0 . 500 46 46 LEU HD2 H 0.3547 0.0 . 501 47 47 LEU N N 123.9 0.0 . 502 47 47 LEU CA C 52.926 0.0 . 503 47 47 LEU CB C 41.01 0.0 . 504 47 47 LEU CG C 25.73 0.0 . 505 47 47 LEU CD1 C 24.5 0.0 . 506 47 47 LEU CD2 C 24.5 0.0 . 507 47 47 LEU C C 175.8 0.0 . 508 47 47 LEU H H 8.945 0.0 . 509 47 47 LEU HA H 4.185 0.0 . 510 47 47 LEU HB3 H 1.64 0.0 . 511 47 47 LEU HB2 H 1.49 0.0 . 512 47 47 LEU HG H 0.658 0.0 . 513 47 47 LEU HD1 H 0.9293 0.0 . 514 47 47 LEU HD2 H 0.759 0.0 . 515 48 48 PRO CA C 62.992 0.0 . 516 48 48 PRO CB C 24.08 0.0 . 517 48 48 PRO CG C 25.1 0.0 . 518 48 48 PRO CD C 50.23 0.0 . 519 48 48 PRO C C 176.188 0.0 . 520 48 48 PRO HA H 4.474 0.0 . 521 48 48 PRO HB2 H 2.123 0.0 . 522 48 48 PRO HG3 H 1.992 0.0 . 523 48 48 PRO HG2 H 1.875 0.0 . 524 48 48 PRO HD3 H 3.684 0.0 . 525 48 48 PRO HD2 H 3.589 0.0 . 526 49 49 ASP N N 113.8 0.0 . 527 49 49 ASP CA C 55.199 0.0 . 528 49 49 ASP CB C 40.158 0.0 . 529 49 49 ASP C C 175.304 0.0 . 530 49 49 ASP H H 8.467 0.0 . 531 49 49 ASP HA H 4.576 0.0 . 532 49 49 ASP HB3 H 2.905 0.0 . 533 49 49 ASP HB2 H 2.67 0.0 . 534 50 50 LYS N N 120.081 0.0 . 535 50 50 LYS CA C 56.803 0.0 . 536 50 50 LYS CB C 32.059 0.0 . 537 50 50 LYS CG C 24.79 0.0 . 538 50 50 LYS CD C 28.55 0.0 . 539 50 50 LYS CE C 41.65 0.0 . 540 50 50 LYS H H 8.329 0.0 . 541 50 50 LYS HA H 3.949 0.0 . 542 50 50 LYS C C 175.754 0.0 . 543 50 50 LYS HB3 H 1.541 0.0 . 544 50 50 LYS HB2 H 1.541 0.0 . 545 50 50 LYS HG3 H 1.25 0.0 . 546 50 50 LYS HG2 H 1.14 0.0 . 547 50 50 LYS HD3 H 1.463 0.0 . 548 50 50 LYS HD2 H 1.463 0.0 . 549 50 50 LYS HE3 H 2.92 0.0 . 550 50 50 LYS HE2 H 2.92 0.0 . 551 51 51 LYS N N 117.896 0.0 . 552 51 51 LYS CA C 57.36 0.0 . 553 51 51 LYS CB C 32.23 0.0 . 554 51 51 LYS CG C 24.79 0.0 . 555 51 51 LYS CD C 28.62 0.0 . 556 51 51 LYS CE C 41.73 0.0 . 557 51 51 LYS H H 8.099 0.0 . 558 51 51 LYS HA H 3.95 0.0 . 559 51 51 LYS C C 176.619 0.0 . 560 51 51 LYS HB3 H 1.775 0.0 . 561 51 51 LYS HB2 H 1.775 0.0 . 562 51 51 LYS HG3 H 1.391 0.0 . 563 51 51 LYS HG2 H 1.288 0.0 . 564 51 51 LYS HD3 H 1.593 0.0 . 565 51 51 LYS HD2 H 1.593 0.0 . 566 51 51 LYS HE3 H 2.905 0.0 . 567 51 51 LYS HE2 H 2.905 0.0 . 568 52 52 LYS N N 120.2 0.0 . 569 52 52 LYS CA C 54.688 0.0 . 570 52 52 LYS CB C 31.829 0.0 . 571 52 52 LYS CG C 24.06 0.0 . 572 52 52 LYS CD C 32.03 0.0 . 573 52 52 LYS CE C 41.44 0.0 . 574 52 52 LYS H H 7.447 0.0 . 575 52 52 LYS HA H 4.259 0.0 . 576 52 52 LYS C C 173.42 0.0 . 577 52 52 LYS HB3 H 1.712 0.0 . 578 52 52 LYS HB2 H 1.712 0.0 . 579 52 52 LYS HG3 H 1.201 0.0 . 580 52 52 LYS HG2 H 1.083 0.0 . 581 52 52 LYS HD3 H 1.671 0.0 . 582 52 52 LYS HD2 H 1.671 0.0 . 583 52 52 LYS HE3 H 2.857 0.0 . 584 52 52 LYS HE2 H 2.857 0.0 . 585 53 53 LYS N N 123.119 0.0 . 586 53 53 LYS CA C 53.698 0.0 . 587 53 53 LYS CB C 41.592 0.0 . 588 53 53 LYS CG C 23.34 0.0 . 589 53 53 LYS CD C 29.06 0.0 . 590 53 53 LYS CE C 41.0 0.0 . 591 53 53 LYS H H 7.81 0.0 . 592 53 53 LYS HA H 5.004 0.0 . 593 53 53 LYS C C 174.468 0.0 . 594 53 53 LYS HB3 H 1.601 0.0 . 595 53 53 LYS HB2 H 1.601 0.0 . 596 53 53 LYS HG3 H 1.056 0.0 . 597 53 53 LYS HG2 H 0.9293 0.0 . 598 53 53 LYS HD3 H 1.278 0.0 . 599 53 53 LYS HD2 H 1.19 0.0 . 600 53 53 LYS HE3 H 2.4 0.0 . 601 53 53 LYS HE2 H 2.4 0.0 . 602 54 54 PHE N N 120.2 0.0 . 603 54 54 PHE CA C 56.583 0.0 . 604 54 54 PHE CB C 42.11 0.0 . 605 54 54 PHE C C 173.801 0.0 . 606 54 54 PHE H H 8.49 0.0 . 607 54 54 PHE HA H 4.68 0.0 . 608 54 54 PHE HB3 H 2.01 0.0 . 609 54 54 PHE HB2 H 1.69 0.0 . 610 55 55 GLU N N 117.6 0.0 . 611 55 55 GLU CA C 53.537 0.0 . 612 55 55 GLU CB C 33.241 0.0 . 613 55 55 GLU CG C 36.08 0.0 . 614 55 55 GLU C C 176.694 0.0 . 615 55 55 GLU H H 8.309 0.0 . 616 55 55 GLU HA H 5.69 0.0 . 617 55 55 GLU HB3 H 2.02 0.0 . 618 55 55 GLU HB2 H 1.869 0.0 . 619 55 55 GLU HG3 H 2.117 0.0 . 620 55 55 GLU HG2 H 2.117 0.0 . 621 56 56 THR N N 111.7 0.0 . 622 56 56 THR CA C 60.989 0.0 . 623 56 56 THR CB C 71.86 0.0 . 624 56 56 THR CG2 C 21.02 0.0 . 625 56 56 THR C C 174.385 0.0 . 626 56 56 THR H H 8.775 0.0 . 627 56 56 THR HA H 4.838 0.0 . 628 56 56 THR HB H 4.938 0.0 . 629 56 56 THR HG2 H 0.945 0.0 . 630 57 57 LYS N N 119.5 0.0 . 631 57 57 LYS CA C 56.775 0.0 . 632 57 57 LYS CB C 32.743 0.0 . 633 57 57 LYS CG C 24.86 0.0 . 634 57 57 LYS CD C 25.08 0.0 . 635 57 57 LYS CE C 42.16 0.0 . 636 57 57 LYS H H 9.787 0.0 . 637 57 57 LYS HA H 4.151 0.0 . 638 57 57 LYS C C 177.417 0.0 . 639 57 57 LYS HB3 H 1.7421 0.0 . 640 57 57 LYS HB2 H 1.742 0.0 . 641 57 57 LYS HG3 H 1.6 0.0 . 642 57 57 LYS HG2 H 1.6 0.0 . 643 57 57 LYS HD3 H 1.63 0.0 . 644 57 57 LYS HD2 H 1.63 0.0 . 645 57 57 LYS HE3 H 3.092 0.0 . 646 57 57 LYS HE2 H 3.092 0.0 . 647 58 58 VAL N N 123.1 0.0 . 648 58 58 VAL CA C 61.87 0.0 . 649 58 58 VAL CB C 32.081 0.0 . 650 58 58 VAL CG1 C 20.81 0.0 . 651 58 58 VAL CG2 C 21.24 0.0 . 652 58 58 VAL C C 176.85 0.0 . 653 58 58 VAL H H 8.12 0.0 . 654 58 58 VAL HA H 4.284 0.0 . 655 58 58 VAL HB H 1.57 0.0 . 656 58 58 VAL HG1 H 0.5004 0.0 . 657 58 58 VAL HG2 H 0.2914 0.0 . 658 59 59 HIS N N 128.8 0.0 . 659 59 59 HIS CA C 54.311 0.0 . 660 59 59 HIS CB C 30.426 0.0 . 661 59 59 HIS C C 172.101 0.0 . 662 59 59 HIS H H 8.55 0.0 . 663 59 59 HIS HA H 4.457 0.0 . 664 59 59 HIS HB3 H 3.095 0.0 . 665 59 59 HIS HB2 H 3.168 0.0 . 666 60 60 ARG N N 118.7 0.0 . 667 60 60 ARG CA C 55.702 0.0 . 668 60 60 ARG CB C 30.713 0.0 . 669 60 60 ARG CG C 26.89 0.0 . 670 60 60 ARG CD C 42.67 0.0 . 671 60 60 ARG C C 176.252 0.0 . 672 60 60 ARG H H 8.211 0.0 . 673 60 60 ARG HA H 4.389 0.0 . 674 60 60 ARG HB3 H 1.693 0.0 . 675 60 60 ARG HB2 H 1.693 0.0 . 676 60 60 ARG HG3 H 1.603 0.0 . 677 60 60 ARG HG2 H 1.413 0.0 . 678 60 60 ARG HD3 H 3.006 0.0 . 679 60 60 ARG HD2 H 3.006 0.0 . 680 61 61 LYS N N 122.5 0.0 . 681 61 61 LYS CA C 55.977 0.0 . 682 61 61 LYS CB C 29.711 0.0 . 683 61 61 LYS CG C 25.73 0.0 . 684 61 61 LYS CD C 28.62 0.0 . 685 61 61 LYS CE C 29.06 0.0 . 686 61 61 LYS H H 9.608 0.0 . 687 61 61 LYS HA H 3.946 0.0 . 688 61 61 LYS C C 175.083 0.0 . 689 61 61 LYS HB3 H 1.885 0.0 . 690 61 61 LYS HB2 H 1.763 0.0 . 691 61 61 LYS HG3 H 1.314 0.0 . 692 61 61 LYS HG2 H 1.314 0.0 . 693 61 61 LYS HD3 H 1.603 0.0 . 694 61 61 LYS HD2 H 1.603 0.0 . 695 61 61 LYS HE3 H 3.218 0.0 . 696 61 61 LYS HE2 H 3.218 0.0 . 697 62 62 THR N N 113.4 0.0 . 698 62 62 THR CA C 59.755 0.0 . 699 62 62 THR CB C 63.417 0.0 . 700 62 62 THR CG2 C 20.37 0.0 . 701 62 62 THR C C 170.12 0.0 . 702 62 62 THR H H 8.47 0.0 . 703 62 62 THR HA H 4.703 0.0 . 704 62 62 THR HB H 4.119 0.0 . 705 62 62 THR HG2 H 0.833 0.0 . 706 63 63 LEU N N 123.1 0.0 . 707 63 63 LEU CA C 52.833 0.0 . 708 63 63 LEU CB C 40.311 0.0 . 709 63 63 LEU CG C 26.6 0.0 . 710 63 63 LEU CD1 C 24.0 0.0 . 711 63 63 LEU CD2 C 21.39 0.0 . 712 63 63 LEU C C 175.135 0.0 . 713 63 63 LEU H H 8.257 0.0 . 714 63 63 LEU HA H 4.483 0.0 . 715 63 63 LEU HB3 H 2.014 0.0 . 716 63 63 LEU HB2 H 1.471 0.0 . 717 63 63 LEU HG H 1.545 0.0 . 718 63 63 LEU HD1 H 0.8659 0.0 . 719 63 63 LEU HD2 H 0.5764 0.0 . 720 64 64 ASN N N 114.829 0.0 . 721 64 64 ASN ND2 N 117.1 0.0 . 722 64 64 ASN CA C 50.61 0.0 . 723 64 64 ASN CB C 40.55 0.0 . 724 64 64 ASN C C 171.5 0.0 . 725 64 64 ASN H H 8.306 0.0 . 726 64 64 ASN HA H 5.45 0.0 . 727 64 64 ASN HB3 H 2.7 0.0 . 728 64 64 ASN HB2 H 2.6 0.0 . 729 64 64 ASN HD21 H 7.571 0.0 . 730 64 64 ASN HD22 H 7.171 0.0 . 731 65 65 PRO CA C 61.914 0.0 . 732 65 65 PRO CB C 30.78 0.0 . 733 65 65 PRO CG C 28.84 0.0 . 734 65 65 PRO CD C 49.09 0.0 . 735 65 65 PRO C C 173.852 0.0 . 736 65 65 PRO HA H 3.97 0.0 . 737 65 65 PRO HB3 H 1.99 0.0 . 738 65 65 PRO HB2 H 1.51 0.0 . 739 65 65 PRO HG3 H 1.943 0.0 . 740 65 65 PRO HG2 H 1.4 0.0 . 741 65 65 PRO HD3 H 3.34 0.0 . 742 65 65 PRO HD2 H 3.34 0.0 . 743 66 66 VAL N N 121.0 0.0 . 744 66 66 VAL CA C 61.782 0.0 . 745 66 66 VAL CB C 32.721 0.0 . 746 66 66 VAL CG1 C 20.09 0.0 . 747 66 66 VAL CG2 C 20.88 0.0 . 748 66 66 VAL C C 175.152 0.0 . 749 66 66 VAL H H 7.926 0.0 . 750 66 66 VAL HA H 3.807 0.0 . 751 66 66 VAL HB H 1.854 0.0 . 752 66 66 VAL HG1 H 0.83 0.0 . 753 66 66 VAL HG2 H 0.73 0.0 . 754 67 67 PHE N N 123.4 0.0 . 755 67 67 PHE CA C 59.262 0.0 . 756 67 67 PHE CB C 39.849 0.0 . 757 67 67 PHE C C 175.748 0.0 . 758 67 67 PHE H H 8.15 0.0 . 759 67 67 PHE HA H 4.378 0.0 . 760 67 67 PHE HB3 H 3.006 0.0 . 761 67 67 PHE HB2 H 2.735 0.0 . 762 68 68 ASN N N 117.5 0.0 . 763 68 68 ASN CA C 53.983 0.0 . 764 68 68 ASN CB C 37.351 0.0 . 765 68 68 ASN C C 173.314 0.0 . 766 68 68 ASN H H 8.92 0.0 . 767 68 68 ASN HA H 4.35 0.0 . 768 68 68 ASN HB3 H 2.954 0.0 . 769 68 68 ASN HB2 H 2.634 0.0 . 770 68 68 ASN ND2 N 111.9 0.0 . 771 68 68 ASN HD21 H 7.446 0.0 . 772 68 68 ASN HD22 H 6.511 0.0 . 773 69 69 GLU N N 116.0 0.0 . 774 69 69 GLU CA C 55.742 0.0 . 775 69 69 GLU CB C 34.663 0.0 . 776 69 69 GLU CG C 37.55 0.0 . 777 69 69 GLU C C 174.165 0.0 . 778 69 69 GLU H H 7.931 0.0 . 779 69 69 GLU HA H 4.638 0.0 . 780 69 69 GLU HB3 H 1.6 0.0 . 781 69 69 GLU HB2 H 1.6 0.0 . 782 69 69 GLU HG3 H 2.264 0.0 . 783 69 69 GLU HG2 H 2.09 0.0 . 784 70 70 GLN N N 121.5 0.0 . 785 70 70 GLN NE2 N 112.0 0.0 . 786 70 70 GLN CA C 53.807 0.0 . 787 70 70 GLN CB C 31.75 0.0 . 788 70 70 GLN CG C 33.99 0.0 . 789 70 70 GLN C C 173.068 0.0 . 790 70 70 GLN H H 8.174 0.0 . 791 70 70 GLN HA H 4.985 0.0 . 792 70 70 GLN HB3 H 1.727 0.0 . 793 70 70 GLN HB2 H 1.642 0.0 . 794 70 70 GLN HG3 H 1.78 0.0 . 795 70 70 GLN HG2 H 1.78 0.0 . 796 70 70 GLN HE21 H 7.24 0.0 . 797 70 70 GLN HE22 H 6.589 0.0 . 798 71 71 PHE N N 124.3 0.0 . 799 71 71 PHE CA C 55.249 0.0 . 800 71 71 PHE CB C 42.133 0.0 . 801 71 71 PHE C C 173.57 0.0 . 802 71 71 PHE H H 9.04 0.0 . 803 71 71 PHE HA H 4.528 0.0 . 804 71 71 PHE HB3 H 2.043 0.0 . 805 71 71 PHE HB2 H 2.043 0.0 . 806 72 72 THR N N 114.0 0.0 . 807 72 72 THR CA C 59.491 0.0 . 808 72 72 THR CB C 70.623 0.0 . 809 72 72 THR CG2 C 21.53 0.0 . 810 72 72 THR C C 172.834 0.0 . 811 72 72 THR H H 7.763 0.0 . 812 72 72 THR HA H 5.212 0.0 . 813 72 72 THR HB H 3.658 0.0 . 814 72 72 THR HG2 H 0.8112 0.0 . 815 73 73 PHE N N 120.9 0.0 . 816 73 73 PHE CA C 56.071 0.0 . 817 73 73 PHE CB C 41.57 0.0 . 818 73 73 PHE C C 174.89 0.0 . 819 73 73 PHE H H 8.983 0.0 . 820 73 73 PHE HA H 4.75 0.0 . 821 73 73 PHE HB3 H 2.986 0.0 . 822 73 73 PHE HB2 H 2.6 0.0 . 823 74 74 LYS N N 127.5 0.0 . 824 74 74 LYS CA C 56.186 0.0 . 825 74 74 LYS CB C 30.577 0.0 . 826 74 74 LYS CG C 24.57 0.0 . 827 74 74 LYS CD C 30.58 0.0 . 828 74 74 LYS CE C 41.8 0.0 . 829 74 74 LYS C C 174.575 0.0 . 830 74 74 LYS H H 9.063 0.0 . 831 74 74 LYS HA H 4.69 0.0 . 832 74 74 LYS HB3 H 1.925 0.0 . 833 74 74 LYS HB2 H 1.886 0.0 . 834 74 74 LYS HG3 H 1.404 0.0 . 835 74 74 LYS HG2 H 1.359 0.0 . 836 74 74 LYS HD3 H 1.784 0.0 . 837 74 74 LYS HD2 H 1.784 0.0 . 838 74 74 LYS HE3 H 2.915 0.0 . 839 74 74 LYS HE2 H 2.915 0.0 . 840 75 75 VAL N N 126.6 0.0 . 841 75 75 VAL CA C 57.737 0.0 . 842 75 75 VAL CB C 35.16 0.0 . 843 75 75 VAL CG1 C 20.2 0.0 . 844 75 75 VAL CG2 C 19.7 0.0 . 845 75 75 VAL C C 171.5 0.0 . 846 75 75 VAL H H 7.546 0.0 . 847 75 75 VAL HA H 4.65 0.0 . 848 75 75 VAL HB H 2.04 0.0 . 849 75 75 VAL HG1 H 0.84 0.0 . 850 75 75 VAL HG2 H 0.84 0.0 . 851 76 76 PRO CA C 62.476 0.0 . 852 76 76 PRO CB C 32.143 0.0 . 853 76 76 PRO CG C 27.36 0.0 . 854 76 76 PRO CD C 51.66 0.0 . 855 76 76 PRO C C 176.991 0.0 . 856 76 76 PRO HA H 4.329 0.0 . 857 76 76 PRO HB3 H 2.445 0.0 . 858 76 76 PRO HB2 H 1.744 0.0 . 859 76 76 PRO HG3 H 2.03 0.0 . 860 76 76 PRO HG2 H 1.98 0.0 . 861 76 76 PRO HD3 H 3.86 0.0 . 862 76 76 PRO HD2 H 3.55 0.0 . 863 77 77 TYR N N 128.5 0.0 . 864 77 77 TYR CA C 61.772 0.0 . 865 77 77 TYR CB C 37.898 0.0 . 866 77 77 TYR C C 177.516 0.0 . 867 77 77 TYR H H 8.626 0.0 . 868 77 77 TYR HA H 3.403 0.0 . 869 77 77 TYR HB3 H 2.781 0.0 . 870 77 77 TYR HE1 H 6.19 0.0 . 871 77 77 TYR HE2 H 6.52 0.0 . 872 78 78 SER N N 110.6 0.0 . 873 78 78 SER H H 8.509 0.0 . 874 78 78 SER CA C 60.064 0.0 . 875 78 78 SER CB C 62.022 0.0 . 876 78 78 SER C C 175.292 0.0 . 877 78 78 SER HA H 3.94 0.0 . 878 78 78 SER HB3 H 3.891 0.0 . 879 78 78 SER HB2 H 3.891 0.0 . 880 79 79 GLU N N 119.0 0.0 . 881 79 79 GLU CA C 55.273 0.0 . 882 79 79 GLU CB C 30.302 0.0 . 883 79 79 GLU CG C 35.86 0.0 . 884 79 79 GLU C C 177.218 0.0 . 885 79 79 GLU H H 7.411 0.0 . 886 79 79 GLU HA H 4.28 0.0 . 887 79 79 GLU HB3 H 2.102 0.0 . 888 79 79 GLU HB2 H 1.69 0.0 . 889 79 79 GLU HG3 H 2.106 0.0 . 890 79 79 GLU HG2 H 2.106 0.0 . 891 80 80 LEU N N 121.6 0.0 . 892 80 80 LEU CA C 57.376 0.0 . 893 80 80 LEU CB C 41.916 0.0 . 894 80 80 LEU CG C 26.23 0.0 . 895 80 80 LEU CD1 C 24.14 0.0 . 896 80 80 LEU CD2 C 25.44 0.0 . 897 80 80 LEU C C 177.098 0.0 . 898 80 80 LEU H H 7.311 0.0 . 899 80 80 LEU HA H 3.643 0.0 . 900 80 80 LEU HB3 H 1.283 0.0 . 901 80 80 LEU HB2 H 1.179 0.0 . 902 80 80 LEU HG H 1.314 0.0 . 903 80 80 LEU HD1 H 0.5538 0.0 . 904 80 80 LEU HD2 H 0.4271 0.0 . 905 81 81 GLY N N 102.9 0.0 . 906 81 81 GLY CA C 46.638 0.0 . 907 81 81 GLY C C 174.24 0.0 . 908 81 81 GLY H H 7.86 0.0 . 909 81 81 GLY HA3 H 3.744 0.0 . 910 81 81 GLY HA2 H 3.434 0.0 . 911 82 82 GLY N N 105.9 0.0 . 912 82 82 GLY CA C 44.289 0.0 . 913 82 82 GLY C C 174.591 0.0 . 914 82 82 GLY H H 7.396 0.0 . 915 82 82 GLY HA3 H 4.267 0.0 . 916 82 82 GLY HA2 H 3.76 0.0 . 917 83 83 LYS N N 119.0 0.0 . 918 83 83 LYS CA C 53.818 0.0 . 919 83 83 LYS CB C 33.814 0.0 . 920 83 83 LYS CG C 25.58 0.0 . 921 83 83 LYS CD C 28.7 0.0 . 922 83 83 LYS CE C 42.74 0.0 . 923 83 83 LYS H H 7.888 0.0 . 924 83 83 LYS HA H 4.366 0.0 . 925 83 83 LYS C C 176.518 0.0 . 926 83 83 LYS HB3 H 1.717 0.0 . 927 83 83 LYS HB2 H 1.744 0.0 . 928 83 83 LYS HG3 H 1.273 0.0 . 929 83 83 LYS HG2 H 1.273 0.0 . 930 83 83 LYS HD2 H 1.694 0.0 . 931 83 83 LYS HD3 H 1.477 0.0 . 932 84 84 THR N N 118.5 0.0 . 933 84 84 THR CA C 61.914 0.0 . 934 84 84 THR CB C 71.34 0.0 . 935 84 84 THR CG2 C 20.73 0.0 . 936 84 84 THR C C 171.75 0.0 . 937 84 84 THR H H 8.248 0.0 . 938 84 84 THR HA H 4.638 0.0 . 939 84 84 THR HB H 3.744 0.0 . 940 84 84 THR HG2 H 0.7483 0.0 . 941 85 85 LEU N N 130.5 0.0 . 942 85 85 LEU CA C 53.982 0.0 . 943 85 85 LEU CB C 43.826 0.0 . 944 85 85 LEU CG C 26.6 0.0 . 945 85 85 LEU CD1 C 27.61 0.0 . 946 85 85 LEU CD2 C 23.7 0.0 . 947 85 85 LEU C C 173.417 0.0 . 948 85 85 LEU H H 8.43 0.0 . 949 85 85 LEU HA H 4.417 0.0 . 950 85 85 LEU HB3 H 1.722 0.0 . 951 85 85 LEU HB2 H 1.259 0.0 . 952 85 85 LEU HG H 1.18 0.0 . 953 85 85 LEU HD1 H 0.669 0.0 . 954 85 85 LEU HD2 H 0.5402 0.0 . 955 86 86 VAL N N 127.723 0.0 . 956 86 86 VAL CA C 61.206 0.0 . 957 86 86 VAL CB C 31.856 0.0 . 958 86 86 VAL CG1 C 21.0 0.0 . 959 86 86 VAL CG2 C 21.0 0.0 . 960 86 86 VAL C C 173.599 0.0 . 961 86 86 VAL H H 8.771 0.0 . 962 86 86 VAL HA H 4.151 0.0 . 963 86 86 VAL HB H 0.4 0.0 . 964 86 86 VAL HG1 H 0.418 0.0 . 965 86 86 VAL HG2 H 0.3728 0.0 . 966 87 87 MET N N 122.6 0.0 . 967 87 87 MET CA C 53.654 0.0 . 968 87 87 MET CB C 31.288 0.0 . 969 87 87 MET CG C 33.69 0.0 . 970 87 87 MET C C 172.749 0.0 . 971 87 87 MET H H 7.503 0.0 . 972 87 87 MET HA H 4.706 0.0 . 973 87 87 MET HB3 H 1.058 0.0 . 974 87 87 MET HB2 H 1.058 0.0 . 975 87 87 MET HG3 H 2.02 0.0 . 976 87 87 MET HG2 H 1.766 0.0 . 977 88 88 ALA N N 124.2 0.0 . 978 88 88 ALA CA C 50.017 0.0 . 979 88 88 ALA CB C 23.107 0.0 . 980 88 88 ALA C C 174.558 0.0 . 981 88 88 ALA H H 8.755 0.0 . 982 88 88 ALA HA H 4.948 0.0 . 983 88 88 ALA HB H 1.372 0.0 . 984 89 89 VAL N N 122.9 0.0 . 985 89 89 VAL CA C 60.881 0.0 . 986 89 89 VAL CB C 31.541 0.0 . 987 89 89 VAL CG1 C 21.46 0.0 . 988 89 89 VAL CG2 C 22.8 0.0 . 989 89 89 VAL C C 173.707 0.0 . 990 89 89 VAL H H 8.813 0.0 . 991 89 89 VAL HA H 4.652 0.0 . 992 89 89 VAL HB H 1.873 0.0 . 993 89 89 VAL HG1 H 0.9383 0.0 . 994 89 89 VAL HG2 H 0.8523 0.0 . 995 90 90 TYR N N 128.4 0.0 . 996 90 90 TYR CA C 56.23 0.0 . 997 90 90 TYR CB C 43.211 0.0 . 998 90 90 TYR C C 173.024 0.0 . 999 90 90 TYR H H 9.067 0.0 . 1000 90 90 TYR HA H 4.766 0.0 . 1001 90 90 TYR HB3 H 2.419 0.0 . 1002 90 90 TYR HE1 H 6.77 0.0 . 1003 90 90 TYR HE2 H 6.64 0.0 . 1004 91 91 ASP N N 116.3 0.0 . 1005 91 91 ASP CA C 51.8 0.0 . 1006 91 91 ASP CB C 42.265 0.0 . 1007 91 91 ASP C C 175.823 0.0 . 1008 91 91 ASP H H 8.7 0.0 . 1009 91 91 ASP HA H 5.098 0.0 . 1010 91 91 ASP HB3 H 2.95 0.0 . 1011 91 91 ASP HB2 H 2.36 0.0 . 1012 92 92 PHE N N 128.1 0.0 . 1013 92 92 PHE CA C 58.83 0.0 . 1014 92 92 PHE CB C 31.85 0.0 . 1015 92 92 PHE C C 173.437 0.0 . 1016 92 92 PHE H H 9.54 0.0 . 1017 92 92 PHE HA H 4.48 0.0 . 1018 92 92 PHE HB3 H 3.3 0.0 . 1019 92 92 PHE HB2 H 3.14 0.0 . 1020 93 93 ASP N N 122.1 0.0 . 1021 93 93 ASP CA C 53.701 0.0 . 1022 93 93 ASP CB C 41.736 0.0 . 1023 93 93 ASP C C 175.548 0.0 . 1024 93 93 ASP H H 7.812 0.0 . 1025 93 93 ASP HA H 4.48 0.0 . 1026 93 93 ASP HB3 H 2.86 0.0 . 1027 93 93 ASP HB2 H 2.79 0.0 . 1028 94 94 ARG N N 121.5 0.0 . 1029 94 94 ARG CA C 56.142 0.0 . 1030 94 94 ARG CB C 30.173 0.0 . 1031 94 94 ARG CG C 24.9 0.0 . 1032 94 94 ARG C C 175.795 0.0 . 1033 94 94 ARG H H 8.264 0.0 . 1034 94 94 ARG HA H 4.0 0.0 . 1035 94 94 ARG HB3 H 1.5 0.0 . 1036 94 94 ARG HB2 H 1.5 0.0 . 1037 94 94 ARG HG3 H 1.248 0.0 . 1038 94 94 ARG HG2 H 1.14 0.0 . 1039 94 94 ARG HD3 H 2.922 0.0 . 1040 94 94 ARG HD2 H 2.922 0.0 . 1041 95 95 PHE N N 118.6 0.0 . 1042 95 95 PHE CA C 59.85 0.0 . 1043 95 95 PHE CB C 38.955 0.0 . 1044 95 95 PHE C C 172.969 0.0 . 1045 95 95 PHE H H 6.889 0.0 . 1046 95 95 PHE HA H 4.373 0.0 . 1047 95 95 PHE HB3 H 3.222 0.0 . 1048 95 95 PHE HB2 H 2.958 0.0 . 1049 96 96 SER N N 114.2 0.0 . 1050 96 96 SER H H 8.027 0.0 . 1051 96 96 SER CA C 57.596 0.0 . 1052 96 96 SER CB C 63.494 0.0 . 1053 96 96 SER C C 174.149 0.0 . 1054 96 96 SER HA H 4.22 0.0 . 1055 96 96 SER HB3 H 3.852 0.0 . 1056 96 96 SER HB2 H 3.816 0.0 . 1057 97 97 LYS N N 121.6 0.0 . 1058 97 97 LYS CA C 58.206 0.0 . 1059 97 97 LYS CB C 31.86 0.0 . 1060 97 97 LYS CG C 24.61 0.0 . 1061 97 97 LYS CD C 28.15 0.0 . 1062 97 97 LYS H H 8.264 0.0 . 1063 97 97 LYS HA H 4.202 0.0 . 1064 97 97 LYS C C 175.599 0.0 . 1065 97 97 LYS HB3 H 1.7 0.0 . 1066 97 97 LYS HB2 H 1.7 0.0 . 1067 97 97 LYS HG3 H 1.35 0.0 . 1068 97 97 LYS HG2 H 1.35 0.0 . 1069 97 97 LYS HD3 H 1.732 0.0 . 1070 97 97 LYS HD2 H 1.732 0.0 . 1071 97 97 LYS HE3 H 2.931 0.0 . 1072 97 97 LYS HE2 H 2.931 0.0 . 1073 98 98 HIS N N 119.0 0.0 . 1074 98 98 HIS CA C 54.159 0.0 . 1075 98 98 HIS CB C 30.04 0.0 . 1076 98 98 HIS C C 174.05 0.0 . 1077 98 98 HIS H H 8.35 0.0 . 1078 98 98 HIS HA H 4.784 0.0 . 1079 98 98 HIS HB3 H 2.83 0.0 . 1080 98 98 HIS HB2 H 2.75 0.0 . 1081 99 99 ASP N N 122.6 0.0 . 1082 99 99 ASP CA C 53.806 0.0 . 1083 99 99 ASP CB C 41.074 0.0 . 1084 99 99 ASP C C 174.346 0.0 . 1085 99 99 ASP H H 8.812 0.0 . 1086 99 99 ASP HA H 4.781 0.0 . 1087 99 99 ASP HB3 H 2.795 0.0 . 1088 99 99 ASP HB2 H 2.716 0.0 . 1089 100 100 ILE N N 122.4 0.0 . 1090 100 100 ILE CA C 60.989 0.0 . 1091 100 100 ILE CB C 38.823 0.0 . 1092 100 100 ILE CG1 C 29.03 0.0 . 1093 100 100 ILE CG2 C 15.78 0.0 . 1094 100 100 ILE CD1 C 13.6 0.0 . 1095 100 100 ILE C C 174.431 0.0 . 1096 100 100 ILE H H 8.075 0.0 . 1097 100 100 ILE HA H 3.405 0.0 . 1098 100 100 ILE HB H 1.252 0.0 . 1099 100 100 ILE HG13 H 0.708 0.0 . 1100 100 100 ILE HG12 H 0.1986 0.0 . 1101 100 100 ILE HG2 H 0.5651 0.0 . 1102 100 100 ILE HD1 H 0.4927 0.0 . 1103 101 101 ILE N N 127.4 0.0 . 1104 101 101 ILE CA C 63.38 0.0 . 1105 101 101 ILE CB C 38.058 0.0 . 1106 101 101 ILE CG1 C 27.5 0.0 . 1107 101 101 ILE CG2 C 17.22 0.0 . 1108 101 101 ILE CD1 C 12.81 0.0 . 1109 101 101 ILE C C 175.859 0.0 . 1110 101 101 ILE H H 9.219 0.0 . 1111 101 101 ILE HA H 3.869 0.0 . 1112 101 101 ILE HB H 1.438 0.0 . 1113 101 101 ILE HG13 H 0.8682 0.0 . 1114 101 101 ILE HG12 H 0.8682 0.0 . 1115 101 101 ILE HG2 H 0.809 0.0 . 1116 102 102 GLY N N 101.5 0.0 . 1117 102 102 GLY CA C 45.259 0.0 . 1118 102 102 GLY C C 169.614 0.0 . 1119 102 102 GLY H H 7.241 0.0 . 1120 102 102 GLY HA3 H 4.024 0.0 . 1121 102 102 GLY HA2 H 3.811 0.0 . 1122 103 103 GLU N N 117.1 0.0 . 1123 103 103 GLU CA C 54.229 0.0 . 1124 103 103 GLU CB C 34.012 0.0 . 1125 103 103 GLU CG C 33.36 0.0 . 1126 103 103 GLU C C 173.993 0.0 . 1127 103 103 GLU H H 9.499 0.0 . 1128 103 103 GLU HA H 5.513 0.0 . 1129 103 103 GLU HB3 H 1.855 0.0 . 1130 103 103 GLU HB2 H 1.855 0.0 . 1131 103 103 GLU HG3 H 1.85 0.0 . 1132 103 103 GLU HG2 H 1.77 0.0 . 1133 104 104 PHE N N 115.9 0.0 . 1134 104 104 PHE CA C 58.037 0.0 . 1135 104 104 PHE CB C 41.03 0.0 . 1136 104 104 PHE C C 171.749 0.0 . 1137 104 104 PHE H H 8.525 0.0 . 1138 104 104 PHE HA H 4.731 0.0 . 1139 104 104 PHE HB3 H 3.094 0.0 . 1140 104 104 PHE HB2 H 3.094 0.0 . 1141 105 105 LYS N N 118.9 0.0 . 1142 105 105 LYS CA C 53.771 0.0 . 1143 105 105 LYS CB C 34.953 0.0 . 1144 105 105 LYS CG C 25.11 0.0 . 1145 105 105 LYS CD C 29.02 0.0 . 1146 105 105 LYS CE C 41.18 0.0 . 1147 105 105 LYS H H 7.8047 0.0 . 1148 105 105 LYS HA H 5.188 0.0 . 1149 105 105 LYS C C 175.389 0.0 . 1150 105 105 LYS HB3 H 1.528 0.0 . 1151 105 105 LYS HB2 H 1.222 0.0 . 1152 105 105 LYS HG3 H 1.198 0.0 . 1153 105 105 LYS HG2 H 1.198 0.0 . 1154 105 105 LYS HD3 H 1.47 0.0 . 1155 105 105 LYS HD2 H 1.47 0.0 . 1156 105 105 LYS HE3 H 2.709 0.0 . 1157 105 105 LYS HE2 H 2.709 0.0 . 1158 106 106 VAL N N 121.4 0.0 . 1159 106 106 VAL CA C 58.522 0.0 . 1160 106 106 VAL CB C 34.05 0.0 . 1161 106 106 VAL CG1 C 20.41 0.0 . 1162 106 106 VAL CG2 C 19.97 0.0 . 1163 106 106 VAL C C 173.3 0.0 . 1164 106 106 VAL H H 9.276 0.0 . 1165 106 106 VAL HA H 4.43 0.0 . 1166 106 106 VAL HB H 1.95 0.0 . 1167 106 106 VAL HG1 H 0.6736 0.0 . 1168 106 106 VAL HG2 H 0.613 0.0 . 1169 107 107 PRO CA C 62.265 0.0 . 1170 107 107 PRO CB C 31.157 0.0 . 1171 107 107 PRO CG C 27.43 0.0 . 1172 107 107 PRO CD C 50.99 0.0 . 1173 107 107 PRO C C 178.967 0.0 . 1174 107 107 PRO HA H 4.703 0.0 . 1175 107 107 PRO HB3 H 2.36 0.0 . 1176 107 107 PRO HB2 H 2.189 0.0 . 1177 107 107 PRO HG3 H 2.32 0.0 . 1178 107 107 PRO HG2 H 1.836 0.0 . 1179 107 107 PRO HD3 H 3.709 0.0 . 1180 107 107 PRO HD2 H 3.709 0.0 . 1181 108 108 MET N N 126.3 0.0 . 1182 108 108 MET CA C 56.728 0.0 . 1183 108 108 MET CB C 32.909 0.0 . 1184 108 108 MET CG C 33.44 0.0 . 1185 108 108 MET C C 176.858 0.0 . 1186 108 108 MET H H 8.716 0.0 . 1187 108 108 MET HA H 4.483 0.0 . 1188 108 108 MET HB3 H 2.3 0.0 . 1189 108 108 MET HB2 H 1.89 0.0 . 1190 108 108 MET HG3 H 2.628 0.0 . 1191 108 108 MET HG2 H 2.513 0.0 . 1192 109 109 ASN N N 115.6 0.0 . 1193 109 109 ASN CA C 53.983 0.0 . 1194 109 109 ASN CB C 36.227 0.0 . 1195 109 109 ASN C C 175.789 0.0 . 1196 109 109 ASN H H 8.342 0.0 . 1197 109 109 ASN HA H 4.564 0.0 . 1198 109 109 ASN HB3 H 3.064 0.0 . 1199 109 109 ASN HB2 H 3.064 0.0 . 1200 109 109 ASN ND2 N 109.6 0.0 . 1201 109 109 ASN HD21 H 7.402 0.0 . 1202 109 109 ASN HD22 H 6.438 0.0 . 1203 110 110 THR N N 107.6 0.0 . 1204 110 110 THR CA C 61.115 0.0 . 1205 110 110 THR CB C 62.929 0.0 . 1206 110 110 THR CG2 C 21.06 0.0 . 1207 110 110 THR C C 173.508 0.0 . 1208 110 110 THR H H 7.5216 0.0 . 1209 110 110 THR HA H 4.461 0.0 . 1210 110 110 THR HB H 4.465 0.0 . 1211 110 110 THR HG2 H 1.18 0.0 . 1212 111 111 VAL N N 123.7 0.0 . 1213 111 111 VAL CA C 61.782 0.0 . 1214 111 111 VAL CB C 32.821 0.0 . 1215 111 111 VAL CG1 C 21.78 0.0 . 1216 111 111 VAL CG2 C 20.41 0.0 . 1217 111 111 VAL C C 173.903 0.0 . 1218 111 111 VAL H H 6.96 0.0 . 1219 111 111 VAL HA H 3.703 0.0 . 1220 111 111 VAL HB H 1.577 0.0 . 1221 111 111 VAL HG1 H 0.6646 0.0 . 1222 111 111 VAL HG2 H -0.105 0.0 . 1223 112 112 ASP N N 125.8 0.0 . 1224 112 112 ASP CA C 51.777 0.0 . 1225 112 112 ASP CB C 40.648 0.0 . 1226 112 112 ASP C C 175.407 0.0 . 1227 112 112 ASP H H 8.341 0.0 . 1228 112 112 ASP HA H 4.719 0.0 . 1229 112 112 ASP HB3 H 2.79 0.0 . 1230 112 112 ASP HB2 H 2.513 0.0 . 1231 113 113 PHE N N 122.7 0.0 . 1232 113 113 PHE CA C 59.887 0.0 . 1233 113 113 PHE CB C 37.999 0.0 . 1234 113 113 PHE C C 175.854 0.0 . 1235 113 113 PHE H H 8.391 0.0 . 1236 113 113 PHE HA H 4.67 0.0 . 1237 113 113 PHE HB3 H 3.665 0.0 . 1238 113 113 PHE HB2 H 3.047 0.0 . 1239 114 114 GLY N N 108.608 0.0 . 1240 114 114 GLY CA C 45.657 0.0 . 1241 114 114 GLY C C 172.963 0.0 . 1242 114 114 GLY H H 8.953 0.0 . 1243 114 114 GLY HA3 H 4.018 0.0 . 1244 114 114 GLY HA2 H 3.912 0.0 . 1245 115 115 HIS N N 114.926 0.0 . 1246 115 115 HIS CA C 53.533 0.0 . 1247 115 115 HIS CB C 30.349 0.0 . 1248 115 115 HIS C C 172.453 0.0 . 1249 115 115 HIS H H 7.51 0.0 . 1250 115 115 HIS HA H 4.868 0.0 . 1251 115 115 HIS HB3 H 3.305 0.0 . 1252 115 115 HIS HB2 H 3.12 0.0 . 1253 116 116 VAL N N 122.1 0.0 . 1254 116 116 VAL CA C 62.992 0.0 . 1255 116 116 VAL CB C 31.85 0.0 . 1256 116 116 VAL CG1 C 21.49 0.0 . 1257 116 116 VAL CG2 C 20.34 0.0 . 1258 116 116 VAL C C 176.352 0.0 . 1259 116 116 VAL H H 8.46 0.0 . 1260 116 116 VAL HA H 4.268 0.0 . 1261 116 116 VAL HB H 1.998 0.0 . 1262 116 116 VAL HG1 H 0.9496 0.0 . 1263 116 116 VAL HG2 H 0.8184 0.0 . 1264 117 117 THR N N 124.7 0.0 . 1265 117 117 THR CA C 61.694 0.0 . 1266 117 117 THR CB C 70.001 0.0 . 1267 117 117 THR CG2 C 20.48 0.0 . 1268 117 117 THR C C 172.762 0.0 . 1269 117 117 THR H H 8.55 0.0 . 1270 117 117 THR HA H 4.46 0.0 . 1271 117 117 THR HB H 4.014 0.0 . 1272 117 117 THR HG2 H 1.027 0.0 . 1273 118 118 GLU N N 126.0 0.0 . 1274 118 118 GLU CA C 55.038 0.0 . 1275 118 118 GLU CB C 30.835 0.0 . 1276 118 118 GLU CG C 34.63 0.0 . 1277 118 118 GLU C C 174.419 0.0 . 1278 118 118 GLU H H 8.382 0.0 . 1279 118 118 GLU HA H 4.776 0.0 . 1280 118 118 GLU HB3 H 1.687 0.0 . 1281 118 118 GLU HB2 H 1.687 0.0 . 1282 118 118 GLU HG3 H 1.823 0.0 . 1283 118 118 GLU HG2 H 1.601 0.0 . 1284 119 119 GLU N N 123.0 0.0 . 1285 119 119 GLU CA C 54.292 0.0 . 1286 119 119 GLU CB C 32.909 0.0 . 1287 119 119 GLU CG C 34.82 0.0 . 1288 119 119 GLU C C 173.072 0.0 . 1289 119 119 GLU H H 8.057 0.0 . 1290 119 119 GLU HA H 4.631 0.0 . 1291 119 119 GLU HB3 H 1.77 0.0 . 1292 119 119 GLU HB2 H 1.419 0.0 . 1293 119 119 GLU HG3 H 1.886 0.0 . 1294 119 119 GLU HG2 H 1.886 0.0 . 1295 120 120 TRP N N 118.3 0.0 . 1296 120 120 TRP C C 177.336 0.0 . 1297 120 120 TRP CA C 55.672 0.0 . 1298 120 120 TRP CB C 31.259 0.0 . 1299 120 120 TRP H H 8.212 0.0 . 1300 120 120 TRP HA H 5.322 0.0 . 1301 120 120 TRP HB3 H 2.905 0.0 . 1302 120 120 TRP HB2 H 2.905 0.0 . 1303 120 120 TRP HD1 H 7.4 0.0 . 1304 120 120 TRP HE1 H 10.19 0.0 . 1305 120 120 TRP NE1 N 131.0 0.0 . 1306 120 120 TRP HZ2 H 7.24 0.0 . 1307 120 120 TRP HZ3 H 6.7 0.0 . 1308 120 120 TRP HH2 H 6.71 0.0 . 1309 121 121 ARG N N 120.9 0.0 . 1310 121 121 ARG CA C 53.631 0.0 . 1311 121 121 ARG CB C 32.865 0.0 . 1312 121 121 ARG CG C 27.43 0.0 . 1313 121 121 ARG CD C 42.12 0.0 . 1314 121 121 ARG C C 174.321 0.0 . 1315 121 121 ARG H H 9.012 0.0 . 1316 121 121 ARG HA H 4.488 0.0 . 1317 121 121 ARG HB3 H 0.807 0.0 . 1318 121 121 ARG HB2 H 0.697 0.0 . 1319 121 121 ARG HG3 H 1.293 0.0 . 1320 121 121 ARG HG2 H 1.194 0.0 . 1321 121 121 ARG HD3 H 3.09 0.0 . 1322 121 121 ARG HD2 H 2.719 0.0 . 1323 122 122 ASP N N 121.6 0.0 . 1324 122 122 ASP CA C 53.795 0.0 . 1325 122 122 ASP CB C 40.544 0.0 . 1326 122 122 ASP C C 176.041 0.0 . 1327 122 122 ASP H H 8.226 0.0 . 1328 122 122 ASP HA H 4.791 0.0 . 1329 122 122 ASP HB3 H 2.708 0.0 . 1330 122 122 ASP HB2 H 2.454 0.0 . 1331 123 123 LEU N N 120.7 0.0 . 1332 123 123 LEU CA C 54.997 0.0 . 1333 123 123 LEU CB C 41.765 0.0 . 1334 123 123 LEU CG C 27.21 0.0 . 1335 123 123 LEU CD1 C 24.46 0.0 . 1336 123 123 LEU CD2 C 22.58 0.0 . 1337 123 123 LEU C C 175.964 0.0 . 1338 123 123 LEU H H 8.436 0.0 . 1339 123 123 LEU HA H 4.125 0.0 . 1340 123 123 LEU HB3 H 1.609 0.0 . 1341 123 123 LEU HB2 H 1.609 0.0 . 1342 123 123 LEU HG H 1.56 0.0 . 1343 123 123 LEU HD1 H 0.6963 0.0 . 1344 123 123 LEU HD2 H 0.6963 0.0 . 1345 124 124 GLN N N 119.2 0.0 . 1346 124 124 GLN NE2 N 112.5 0.0 . 1347 124 124 GLN CA C 53.278 0.0 . 1348 124 124 GLN CB C 31.232 0.0 . 1349 124 124 GLN CG C 33.29 0.0 . 1350 124 124 GLN C C 175.183 0.0 . 1351 124 124 GLN H H 9.02 0.0 . 1352 124 124 GLN HA H 4.738 0.0 . 1353 124 124 GLN HB3 H 2.238 0.0 . 1354 124 124 GLN HB2 H 2.238 0.0 . 1355 124 124 GLN HG3 H 2.51 0.0 . 1356 124 124 GLN HG2 H 2.238 0.0 . 1357 124 124 GLN HE21 H 7.507 0.0 . 1358 124 124 GLN HE22 H 6.783 0.0 . 1359 125 125 SER N N 115.3 0.0 . 1360 125 125 SER H H 8.543 0.0 . 1361 125 125 SER CA C 58.477 0.0 . 1362 125 125 SER CB C 63.274 0.0 . 1363 125 125 SER C C 174.609 0.0 . 1364 125 125 SER HA H 4.235 0.0 . 1365 125 125 SER HB3 H 3.834 0.0 . 1366 125 125 SER HB2 H 3.834 0.0 . 1367 126 126 ALA N N 126.9 0.0 . 1368 126 126 ALA CA C 51.636 0.0 . 1369 126 126 ALA CB C 19.845 0.0 . 1370 126 126 ALA C C 176.876 0.0 . 1371 126 126 ALA H H 8.64 0.0 . 1372 126 126 ALA HA H 4.216 0.0 . 1373 126 126 ALA HB H 1.2 0.0 . 1374 127 127 GLU N N 120.6 0.0 . 1375 127 127 GLU CA C 56.142 0.0 . 1376 127 127 GLU CB C 29.996 0.0 . 1377 127 127 GLU CG C 35.61 0.0 . 1378 127 127 GLU C C 175.129 0.0 . 1379 127 127 GLU H H 8.204 0.0 . 1380 127 127 GLU HA H 4.176 0.0 . 1381 127 127 GLU HB3 H 1.993 0.0 . 1382 127 127 GLU HB2 H 1.854 0.0 . 1383 127 127 GLU HG3 H 2.194 0.0 . 1384 127 127 GLU HG2 H 2.194 0.0 . 1385 128 128 LYS N N 127.42 0.0 . 1386 128 128 LYS CA C 57.285 0.0 . 1387 128 128 LYS CB C 33.16 0.0 . 1388 128 128 LYS CG C 24.32 0.0 . 1389 128 128 LYS CD C 32.13 0.0 . 1390 128 128 LYS CE C 41.62 0.0 . 1391 128 128 LYS H H 7.884 0.0 . 1392 128 128 LYS HA H 4.1 0.0 . 1393 128 128 LYS C C 180.8 0.0 . 1394 128 128 LYS HB3 H 1.78 0.0 . 1395 128 128 LYS HB2 H 1.66 0.0 . 1396 128 128 LYS HG3 H 1.298 0.0 . 1397 128 128 LYS HG2 H 1.298 0.0 . 1398 128 128 LYS HD3 H 1.732 0.0 . 1399 128 128 LYS HD2 H 1.732 0.0 . 1400 128 128 LYS HE3 H 2.904 0.0 . 1401 128 128 LYS HE2 H 2.904 0.0 . stop_ save_