data_16562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF DE NOVO DESIGNED ROSSMANN 2x2 FOLD PROTEIN, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR16 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 CICCOSANTI C. . . 6 Acton Thomas B. . 7 Baker David . . 8 Montelione Gaetano T. . stop_ _BMRB_accession_number 16562 _BMRB_flat_file_name bmr16562.str _Entry_type new _Submission_date 2009-10-17 _Accession_date 2009-10-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 818 '13C chemical shifts' 497 '15N chemical shifts' 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2009-11-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION NMR STRUCTURE OF DENOVO DESIGNED ROSSMANN 2x2 FOLD PROTEIN, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR16' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Baker David . . 4 Montelione Gaetano . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ROSSMANN 2x2 FOLD PROTEIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 2x2 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2x2 _Molecular_mass 13078.123 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MLLYVLIISNDKKLIEEARK MAEKANLELRTVKTEDELKK YLEEFRKESQNIKVLILVSN DEELDKAKELAQKMEIDVRT RKVTSPDEAKRWIKEFSEEG GSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 LEU 4 TYR 5 VAL 6 LEU 7 ILE 8 ILE 9 SER 10 ASN 11 ASP 12 LYS 13 LYS 14 LEU 15 ILE 16 GLU 17 GLU 18 ALA 19 ARG 20 LYS 21 MET 22 ALA 23 GLU 24 LYS 25 ALA 26 ASN 27 LEU 28 GLU 29 LEU 30 ARG 31 THR 32 VAL 33 LYS 34 THR 35 GLU 36 ASP 37 GLU 38 LEU 39 LYS 40 LYS 41 TYR 42 LEU 43 GLU 44 GLU 45 PHE 46 ARG 47 LYS 48 GLU 49 SER 50 GLN 51 ASN 52 ILE 53 LYS 54 VAL 55 LEU 56 ILE 57 LEU 58 VAL 59 SER 60 ASN 61 ASP 62 GLU 63 GLU 64 LEU 65 ASP 66 LYS 67 ALA 68 LYS 69 GLU 70 LEU 71 ALA 72 GLN 73 LYS 74 MET 75 GLU 76 ILE 77 ASP 78 VAL 79 ARG 80 THR 81 ARG 82 LYS 83 VAL 84 THR 85 SER 86 PRO 87 ASP 88 GLU 89 ALA 90 LYS 91 ARG 92 TRP 93 ILE 94 LYS 95 GLU 96 PHE 97 SER 98 GLU 99 GLU 100 GLY 101 GLY 102 SER 103 LEU 104 GLU 105 HIS 106 HIS 107 HIS 108 HIS 109 HIS 110 HIS stop_ _Sequence_homology_query_date 2010-07-17 _Sequence_homology_query_revised_last_date 2010-06-12 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 PDB 2KPO "Solution Nmr Structure Of De Novo Designed Rossmann 2x2 Fold Protein, Northeast Structural Genomics Consortium Target Or16" 100.00 110 100.00 100.00 4.67e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity . . . . designed designed 'de novo designed protein' 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 _Details $entity 'recombinant technology' . Escherichia coli . pET29b+ 'C Tag Sequence: LEHHHHHH' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'NMR 6.5-200 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.859 mM '[U-100% 13C; U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'NMR 6.5-200 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.867 mM '[U-10% 13C; U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' 'geometry optimization' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task refinement 'data analysis' 'geometry optimization' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HABCABcoNHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HABCABcoNHN' _Sample_label $sample_1 save_ save_SIMUTANEOUS_1H,_15N,_13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMUTANEOUS 1H, 15N, 13C NOESY' _Sample_label $sample_1 save_ save_3D_CCHTOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCHTOCSY' _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 temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 200 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' 'SIMUTANEOUS 1H, 15N, 13C NOESY' '3D CCHTOCSY' 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 2x2 _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 4.157 0.020 1 2 1 1 MET HB2 H 1.941 0.020 2 3 1 1 MET HB3 H 2.002 0.020 2 4 1 1 MET HE H 1.976 0.020 1 5 1 1 MET HG2 H 2.198 0.020 2 6 1 1 MET HG3 H 2.418 0.020 2 7 1 1 MET C C 171.767 0.400 1 8 1 1 MET CA C 54.505 0.400 1 9 1 1 MET CB C 32.613 0.400 1 10 1 1 MET CE C 16.186 0.400 1 11 1 1 MET CG C 30.512 0.400 1 12 2 2 LEU H H 8.509 0.020 1 13 2 2 LEU HA H 4.463 0.020 1 14 2 2 LEU HB2 H 1.701 0.020 2 15 2 2 LEU HB3 H 1.332 0.020 2 16 2 2 LEU HD1 H 0.882 0.020 2 17 2 2 LEU HD2 H 0.808 0.020 2 18 2 2 LEU HG H 1.515 0.020 1 19 2 2 LEU C C 173.944 0.400 1 20 2 2 LEU CA C 54.471 0.400 1 21 2 2 LEU CB C 43.595 0.400 1 22 2 2 LEU CD1 C 24.800 0.400 1 23 2 2 LEU CD2 C 23.489 0.400 1 24 2 2 LEU CG C 26.799 0.400 1 25 2 2 LEU N N 127.160 0.400 1 26 3 3 LEU H H 7.844 0.020 1 27 3 3 LEU HA H 5.128 0.020 1 28 3 3 LEU HB2 H 1.553 0.020 2 29 3 3 LEU HB3 H 1.149 0.020 2 30 3 3 LEU HD1 H 0.463 0.020 2 31 3 3 LEU HD2 H 0.259 0.020 2 32 3 3 LEU HG H 1.298 0.020 1 33 3 3 LEU C C 175.423 0.400 1 34 3 3 LEU CA C 53.566 0.400 1 35 3 3 LEU CB C 44.039 0.400 1 36 3 3 LEU CD1 C 24.708 0.400 1 37 3 3 LEU CD2 C 24.148 0.400 1 38 3 3 LEU CG C 27.696 0.400 1 39 3 3 LEU N N 122.555 0.400 1 40 4 4 TYR H H 8.360 0.020 1 41 4 4 TYR HA H 5.143 0.020 1 42 4 4 TYR HB2 H 2.291 0.020 2 43 4 4 TYR HB3 H 2.458 0.020 2 44 4 4 TYR HD1 H 6.435 0.020 1 45 4 4 TYR HD2 H 6.435 0.020 1 46 4 4 TYR HE1 H 6.447 0.020 1 47 4 4 TYR HE2 H 6.447 0.020 1 48 4 4 TYR C C 174.481 0.400 1 49 4 4 TYR CA C 56.577 0.400 1 50 4 4 TYR CB C 43.840 0.400 1 51 4 4 TYR CD1 C 132.249 0.400 1 52 4 4 TYR CD2 C 132.249 0.400 1 53 4 4 TYR CE1 C 118.153 0.400 1 54 4 4 TYR CE2 C 118.201 0.400 1 55 4 4 TYR N N 119.315 0.400 1 56 5 5 VAL H H 8.918 0.020 1 57 5 5 VAL HA H 5.106 0.020 1 58 5 5 VAL HB H 1.861 0.020 1 59 5 5 VAL HG1 H 0.726 0.020 2 60 5 5 VAL HG2 H 0.947 0.020 2 61 5 5 VAL C C 174.042 0.400 1 62 5 5 VAL CA C 59.852 0.400 1 63 5 5 VAL CB C 33.816 0.400 1 64 5 5 VAL CG1 C 20.798 0.400 1 65 5 5 VAL CG2 C 22.186 0.400 1 66 5 5 VAL N N 119.952 0.400 1 67 6 6 LEU H H 9.315 0.020 1 68 6 6 LEU HA H 5.466 0.020 1 69 6 6 LEU HB2 H 1.179 0.020 2 70 6 6 LEU HB3 H 1.648 0.020 2 71 6 6 LEU HD1 H 0.770 0.020 2 72 6 6 LEU HD2 H 0.686 0.020 2 73 6 6 LEU HG H 1.525 0.020 1 74 6 6 LEU C C 175.049 0.400 1 75 6 6 LEU CA C 52.090 0.400 1 76 6 6 LEU CB C 44.103 0.400 1 77 6 6 LEU CD1 C 25.583 0.400 1 78 6 6 LEU CD2 C 24.213 0.400 1 79 6 6 LEU CG C 27.000 0.400 1 80 6 6 LEU N N 126.917 0.400 1 81 7 7 ILE H H 8.458 0.020 1 82 7 7 ILE HA H 5.131 0.020 1 83 7 7 ILE HB H 1.522 0.020 1 84 7 7 ILE HD1 H 0.620 0.020 1 85 7 7 ILE HG12 H 1.424 0.020 2 86 7 7 ILE HG13 H 0.893 0.020 2 87 7 7 ILE HG2 H 0.798 0.020 1 88 7 7 ILE C C 173.213 0.400 1 89 7 7 ILE CA C 58.463 0.400 1 90 7 7 ILE CB C 41.020 0.400 1 91 7 7 ILE CD1 C 13.689 0.400 1 92 7 7 ILE CG1 C 27.841 0.400 1 93 7 7 ILE CG2 C 16.806 0.400 1 94 7 7 ILE N N 119.778 0.400 1 95 8 8 ILE H H 8.797 0.020 1 96 8 8 ILE HA H 4.611 0.020 1 97 8 8 ILE HB H 1.895 0.020 1 98 8 8 ILE HD1 H 0.709 0.020 1 99 8 8 ILE HG12 H 1.362 0.020 2 100 8 8 ILE HG13 H 0.887 0.020 2 101 8 8 ILE HG2 H 0.786 0.020 1 102 8 8 ILE C C 174.611 0.400 1 103 8 8 ILE CA C 60.227 0.400 1 104 8 8 ILE CB C 37.665 0.400 1 105 8 8 ILE CD1 C 13.689 0.400 1 106 8 8 ILE CG1 C 26.303 0.400 1 107 8 8 ILE CG2 C 17.453 0.400 1 108 8 8 ILE N N 128.919 0.400 1 109 9 9 SER H H 7.811 0.020 1 110 9 9 SER HA H 4.429 0.020 1 111 9 9 SER HB2 H 2.991 0.020 2 112 9 9 SER HB3 H 3.925 0.020 2 113 9 9 SER HG H 6.060 0.020 1 114 9 9 SER C C 172.937 0.400 1 115 9 9 SER CA C 58.241 0.400 1 116 9 9 SER CB C 64.261 0.400 1 117 9 9 SER N N 116.365 0.400 1 118 10 10 ASN H H 8.641 0.020 1 119 10 10 ASN HA H 4.938 0.020 1 120 10 10 ASN HB2 H 2.928 0.020 2 121 10 10 ASN HB3 H 2.753 0.020 2 122 10 10 ASN HD21 H 6.984 0.020 2 123 10 10 ASN HD22 H 7.605 0.020 2 124 10 10 ASN C C 174.497 0.400 1 125 10 10 ASN CA C 52.221 0.400 1 126 10 10 ASN CB C 39.128 0.400 1 127 10 10 ASN N N 122.612 0.400 1 128 10 10 ASN ND2 N 113.401 0.400 1 129 11 11 ASP H H 8.673 0.020 1 130 11 11 ASP HA H 4.596 0.020 1 131 11 11 ASP HB2 H 2.432 0.020 2 132 11 11 ASP HB3 H 2.994 0.020 2 133 11 11 ASP C C 175.342 0.400 1 134 11 11 ASP CA C 53.233 0.400 1 135 11 11 ASP CB C 40.965 0.400 1 136 11 11 ASP N N 122.717 0.400 1 137 12 12 LYS H H 8.562 0.020 1 138 12 12 LYS HA H 3.854 0.020 1 139 12 12 LYS HB2 H 1.864 0.020 2 140 12 12 LYS HB3 H 1.866 0.020 2 141 12 12 LYS HD2 H 1.700 0.020 1 142 12 12 LYS HD3 H 1.700 0.020 1 143 12 12 LYS HE2 H 3.007 0.020 2 144 12 12 LYS HE3 H 2.965 0.020 2 145 12 12 LYS HG2 H 1.445 0.020 2 146 12 12 LYS HG3 H 1.594 0.020 2 147 12 12 LYS C C 178.754 0.400 1 148 12 12 LYS CA C 59.581 0.400 1 149 12 12 LYS CB C 32.378 0.400 1 150 12 12 LYS CD C 29.089 0.400 1 151 12 12 LYS CE C 41.800 0.400 1 152 12 12 LYS CG C 25.000 0.400 1 153 12 12 LYS N N 125.737 0.400 1 154 13 13 LYS H H 8.075 0.020 1 155 13 13 LYS HA H 4.154 0.020 1 156 13 13 LYS HB2 H 1.916 0.020 2 157 13 13 LYS HB3 H 1.914 0.020 2 158 13 13 LYS HD2 H 1.700 0.020 2 159 13 13 LYS HD3 H 1.702 0.020 2 160 13 13 LYS HE2 H 2.960 0.020 2 161 13 13 LYS HE3 H 2.958 0.020 2 162 13 13 LYS HG2 H 1.430 0.020 2 163 13 13 LYS HG3 H 1.497 0.020 2 164 13 13 LYS C C 178.315 0.400 1 165 13 13 LYS CA C 58.532 0.400 1 166 13 13 LYS CB C 31.452 0.400 1 167 13 13 LYS CD C 28.935 0.400 1 168 13 13 LYS CE C 41.800 0.400 1 169 13 13 LYS CG C 25.000 0.400 1 170 13 13 LYS N N 119.604 0.400 1 171 14 14 LEU H H 7.552 0.020 1 172 14 14 LEU HA H 3.682 0.020 1 173 14 14 LEU HB2 H 1.522 0.020 2 174 14 14 LEU HB3 H 1.902 0.020 2 175 14 14 LEU HD1 H 0.677 0.020 2 176 14 14 LEU HD2 H 0.708 0.020 2 177 14 14 LEU HG H 1.349 0.020 1 178 14 14 LEU C C 178.429 0.400 1 179 14 14 LEU CA C 58.999 0.400 1 180 14 14 LEU CB C 41.228 0.400 1 181 14 14 LEU CD1 C 25.643 0.400 1 182 14 14 LEU CD2 C 24.353 0.400 1 183 14 14 LEU CG C 28.115 0.400 1 184 14 14 LEU N N 122.266 0.400 1 185 15 15 ILE H H 8.074 0.020 1 186 15 15 ILE HA H 3.264 0.020 1 187 15 15 ILE HB H 1.729 0.020 1 188 15 15 ILE HD1 H 0.759 0.020 1 189 15 15 ILE HG12 H 1.693 0.020 2 190 15 15 ILE HG13 H 0.754 0.020 2 191 15 15 ILE HG2 H 0.809 0.020 1 192 15 15 ILE C C 177.000 0.400 1 193 15 15 ILE CA C 65.939 0.400 1 194 15 15 ILE CB C 37.983 0.400 1 195 15 15 ILE CD1 C 13.000 0.400 1 196 15 15 ILE CG1 C 29.425 0.400 1 197 15 15 ILE CG2 C 17.317 0.400 1 198 15 15 ILE N N 118.214 0.400 1 199 16 16 GLU H H 8.016 0.020 1 200 16 16 GLU HA H 4.045 0.020 1 201 16 16 GLU HB2 H 2.075 0.020 2 202 16 16 GLU HB3 H 2.165 0.020 2 203 16 16 GLU HG2 H 2.338 0.020 2 204 16 16 GLU HG3 H 2.298 0.020 2 205 16 16 GLU C C 179.388 0.400 1 206 16 16 GLU CA C 59.032 0.400 1 207 16 16 GLU CB C 29.200 0.400 1 208 16 16 GLU CG C 36.000 0.400 1 209 16 16 GLU N N 118.484 0.400 1 210 17 17 GLU H H 8.063 0.020 1 211 17 17 GLU HA H 4.053 0.020 1 212 17 17 GLU HB2 H 1.941 0.020 2 213 17 17 GLU HB3 H 2.006 0.020 2 214 17 17 GLU HG2 H 2.244 0.020 2 215 17 17 GLU HG3 H 2.429 0.020 2 216 17 17 GLU C C 179.306 0.400 1 217 17 17 GLU CA C 58.636 0.400 1 218 17 17 GLU CB C 29.011 0.400 1 219 17 17 GLU CG C 36.000 0.400 1 220 17 17 GLU N N 118.100 0.400 1 221 18 18 ALA H H 8.655 0.020 1 222 18 18 ALA HA H 3.775 0.020 1 223 18 18 ALA HB H 1.227 0.020 1 224 18 18 ALA C C 178.559 0.400 1 225 18 18 ALA CA C 54.960 0.400 1 226 18 18 ALA CB C 17.960 0.400 1 227 18 18 ALA N N 122.439 0.400 1 228 19 19 ARG H H 8.900 0.020 1 229 19 19 ARG HA H 3.809 0.020 1 230 19 19 ARG HB2 H 1.892 0.020 2 231 19 19 ARG HB3 H 1.929 0.020 2 232 19 19 ARG HD2 H 3.176 0.020 1 233 19 19 ARG HD3 H 3.176 0.020 1 234 19 19 ARG HE H 7.450 0.020 1 235 19 19 ARG HG2 H 1.585 0.020 2 236 19 19 ARG HG3 H 1.760 0.020 2 237 19 19 ARG C C 178.721 0.400 1 238 19 19 ARG CA C 59.976 0.400 1 239 19 19 ARG CB C 29.572 0.400 1 240 19 19 ARG CD C 43.165 0.400 1 241 19 19 ARG CG C 27.707 0.400 1 242 19 19 ARG N N 118.563 0.400 1 243 19 19 ARG NE N 83.223 0.400 1 244 20 20 LYS H H 7.792 0.020 1 245 20 20 LYS HA H 4.052 0.020 1 246 20 20 LYS HB2 H 1.889 0.020 2 247 20 20 LYS HB3 H 1.934 0.020 2 248 20 20 LYS HD2 H 1.677 0.020 2 249 20 20 LYS HD3 H 1.674 0.020 2 250 20 20 LYS HE2 H 2.912 0.020 1 251 20 20 LYS HE3 H 2.913 0.020 1 252 20 20 LYS HG2 H 1.457 0.020 2 253 20 20 LYS HG3 H 1.674 0.020 2 254 20 20 LYS C C 179.648 0.400 1 255 20 20 LYS CA C 59.296 0.400 1 256 20 20 LYS CB C 32.216 0.400 1 257 20 20 LYS CD C 29.193 0.400 1 258 20 20 LYS CE C 41.800 0.400 1 259 20 20 LYS CG C 25.107 0.400 1 260 20 20 LYS N N 118.638 0.400 1 261 21 21 MET H H 7.684 0.020 1 262 21 21 MET HA H 4.411 0.020 1 263 21 21 MET HB2 H 2.050 0.020 2 264 21 21 MET HB3 H 2.399 0.020 2 265 21 21 MET HE H 2.098 0.020 1 266 21 21 MET HG2 H 2.940 0.020 2 267 21 21 MET HG3 H 2.400 0.020 2 268 21 21 MET C C 177.909 0.400 1 269 21 21 MET CA C 57.009 0.400 1 270 21 21 MET CB C 32.028 0.400 1 271 21 21 MET CE C 17.935 0.400 1 272 21 21 MET CG C 31.909 0.400 1 273 21 21 MET N N 118.100 0.400 1 274 22 22 ALA H H 8.815 0.020 1 275 22 22 ALA HA H 3.826 0.020 1 276 22 22 ALA HB H 1.435 0.020 1 277 22 22 ALA C C 178.835 0.400 1 278 22 22 ALA CA C 55.427 0.400 1 279 22 22 ALA CB C 18.059 0.400 1 280 22 22 ALA N N 122.150 0.400 1 281 23 23 GLU H H 8.276 0.020 1 282 23 23 GLU HA H 4.146 0.020 1 283 23 23 GLU HB2 H 2.086 0.020 2 284 23 23 GLU HB3 H 2.153 0.020 2 285 23 23 GLU HG2 H 2.270 0.020 2 286 23 23 GLU HG3 H 2.490 0.020 2 287 23 23 GLU C C 180.151 0.400 1 288 23 23 GLU CA C 58.999 0.400 1 289 23 23 GLU CB C 29.160 0.400 1 290 23 23 GLU CG C 36.227 0.400 1 291 23 23 GLU N N 117.001 0.400 1 292 24 24 LYS H H 7.573 0.020 1 293 24 24 LYS HA H 4.101 0.020 1 294 24 24 LYS HB2 H 1.962 0.020 1 295 24 24 LYS HB3 H 1.962 0.020 1 296 24 24 LYS HD2 H 1.695 0.020 1 297 24 24 LYS HD3 H 1.696 0.020 1 298 24 24 LYS HE2 H 2.962 0.020 1 299 24 24 LYS HE3 H 2.962 0.020 1 300 24 24 LYS HG2 H 1.586 0.020 2 301 24 24 LYS HG3 H 1.508 0.020 2 302 24 24 LYS C C 177.145 0.400 1 303 24 24 LYS CA C 58.261 0.400 1 304 24 24 LYS CB C 32.079 0.400 1 305 24 24 LYS CD C 28.900 0.400 1 306 24 24 LYS CE C 41.800 0.400 1 307 24 24 LYS CG C 25.000 0.400 1 308 24 24 LYS N N 119.960 0.400 1 309 25 25 ALA H H 7.710 0.020 1 310 25 25 ALA HA H 4.413 0.020 1 311 25 25 ALA HB H 1.338 0.020 1 312 25 25 ALA C C 175.325 0.400 1 313 25 25 ALA CA C 51.208 0.400 1 314 25 25 ALA CB C 18.520 0.400 1 315 25 25 ALA N N 119.257 0.400 1 316 26 26 ASN H H 7.840 0.020 1 317 26 26 ASN HA H 4.357 0.020 1 318 26 26 ASN HB2 H 2.736 0.020 2 319 26 26 ASN HB3 H 3.066 0.020 2 320 26 26 ASN HD21 H 6.751 0.020 2 321 26 26 ASN HD22 H 7.466 0.020 2 322 26 26 ASN C C 173.587 0.400 1 323 26 26 ASN CA C 54.307 0.400 1 324 26 26 ASN CB C 36.972 0.400 1 325 26 26 ASN N N 115.266 0.400 1 326 26 26 ASN ND2 N 112.341 0.400 1 327 27 27 LEU H H 8.241 0.020 1 328 27 27 LEU HA H 4.652 0.020 1 329 27 27 LEU HB2 H 1.457 0.020 2 330 27 27 LEU HB3 H 1.343 0.020 2 331 27 27 LEU HD1 H 0.768 0.020 2 332 27 27 LEU HD2 H 0.729 0.020 2 333 27 27 LEU HG H 1.598 0.020 1 334 27 27 LEU C C 175.894 0.400 1 335 27 27 LEU CA C 52.923 0.400 1 336 27 27 LEU CB C 44.090 0.400 1 337 27 27 LEU CD1 C 26.588 0.400 1 338 27 27 LEU CD2 C 25.255 0.400 1 339 27 27 LEU CG C 26.520 0.400 1 340 27 27 LEU N N 116.828 0.400 1 341 28 28 GLU H H 7.798 0.020 1 342 28 28 GLU HA H 4.310 0.020 1 343 28 28 GLU HB2 H 1.742 0.020 2 344 28 28 GLU HB3 H 1.563 0.020 2 345 28 28 GLU HG2 H 2.063 0.020 1 346 28 28 GLU HG3 H 2.063 0.020 1 347 28 28 GLU C C 173.944 0.400 1 348 28 28 GLU CA C 55.460 0.400 1 349 28 28 GLU CB C 30.512 0.400 1 350 28 28 GLU CG C 35.828 0.400 1 351 28 28 GLU N N 121.340 0.400 1 352 29 29 LEU H H 8.451 0.020 1 353 29 29 LEU HA H 5.662 0.020 1 354 29 29 LEU HB2 H 1.159 0.020 2 355 29 29 LEU HB3 H 1.596 0.020 2 356 29 29 LEU HD1 H 0.653 0.020 2 357 29 29 LEU HD2 H 0.642 0.020 2 358 29 29 LEU HG H 1.435 0.020 1 359 29 29 LEU C C 176.902 0.400 1 360 29 29 LEU CA C 53.186 0.400 1 361 29 29 LEU CB C 44.914 0.400 1 362 29 29 LEU CD1 C 26.644 0.400 1 363 29 29 LEU CD2 C 24.697 0.400 1 364 29 29 LEU CG C 27.000 0.400 1 365 29 29 LEU N N 126.547 0.400 1 366 30 30 ARG H H 9.094 0.020 1 367 30 30 ARG HA H 4.910 0.020 1 368 30 30 ARG HB2 H 1.603 0.020 2 369 30 30 ARG HB3 H 1.370 0.020 2 370 30 30 ARG HD2 H 2.673 0.020 2 371 30 30 ARG HD3 H 3.083 0.020 2 372 30 30 ARG HE H 7.789 0.020 1 373 30 30 ARG HG2 H 1.293 0.020 2 374 30 30 ARG HG3 H 1.530 0.020 2 375 30 30 ARG C C 175.147 0.400 1 376 30 30 ARG CA C 53.417 0.400 1 377 30 30 ARG CB C 32.555 0.400 1 378 30 30 ARG CD C 42.607 0.400 1 379 30 30 ARG CG C 26.440 0.400 1 380 30 30 ARG N N 125.043 0.400 1 381 30 30 ARG NE N 84.197 0.400 1 382 31 31 THR H H 8.496 0.020 1 383 31 31 THR HA H 4.888 0.020 1 384 31 31 THR HB H 4.240 0.020 1 385 31 31 THR HG2 H 1.140 0.020 1 386 31 31 THR C C 173.961 0.400 1 387 31 31 THR CA C 60.445 0.400 1 388 31 31 THR CB C 69.492 0.400 1 389 31 31 THR CG2 C 22.099 0.400 1 390 31 31 THR N N 114.745 0.400 1 391 32 32 VAL H H 8.480 0.020 1 392 32 32 VAL HA H 4.411 0.020 1 393 32 32 VAL HB H 1.940 0.020 1 394 32 32 VAL HG1 H 0.907 0.020 2 395 32 32 VAL HG2 H 0.831 0.020 2 396 32 32 VAL C C 175.082 0.400 1 397 32 32 VAL CA C 60.946 0.400 1 398 32 32 VAL CB C 34.487 0.400 1 399 32 32 VAL CG1 C 23.398 0.400 1 400 32 32 VAL CG2 C 22.020 0.400 1 401 32 32 VAL N N 122.324 0.400 1 402 33 33 LYS H H 9.304 0.020 1 403 33 33 LYS HA H 4.534 0.020 1 404 33 33 LYS HB2 H 1.917 0.020 2 405 33 33 LYS HB3 H 1.915 0.020 2 406 33 33 LYS HD2 H 1.724 0.020 1 407 33 33 LYS HD3 H 1.724 0.020 1 408 33 33 LYS HE2 H 3.020 0.020 1 409 33 33 LYS HE3 H 3.020 0.020 1 410 33 33 LYS HG2 H 1.548 0.020 2 411 33 33 LYS HG3 H 1.504 0.020 2 412 33 33 LYS C C 176.740 0.400 1 413 33 33 LYS CA C 56.846 0.400 1 414 33 33 LYS CB C 34.355 0.400 1 415 33 33 LYS CD C 28.639 0.400 1 416 33 33 LYS CE C 41.800 0.400 1 417 33 33 LYS CG C 24.849 0.400 1 418 33 33 LYS N N 123.654 0.400 1 419 34 34 THR H H 7.245 0.020 1 420 34 34 THR HA H 4.780 0.020 1 421 34 34 THR HB H 4.595 0.020 1 422 34 34 THR HG2 H 1.174 0.020 1 423 34 34 THR C C 174.529 0.400 1 424 34 34 THR CA C 58.859 0.400 1 425 34 34 THR CB C 73.023 0.400 1 426 34 34 THR CG2 C 21.621 0.400 1 427 34 34 THR N N 106.300 0.400 1 428 35 35 GLU H H 9.174 0.020 1 429 35 35 GLU HA H 3.886 0.020 1 430 35 35 GLU HB2 H 2.007 0.020 2 431 35 35 GLU HB3 H 2.080 0.020 2 432 35 35 GLU HG2 H 2.196 0.020 1 433 35 35 GLU HG3 H 2.196 0.020 1 434 35 35 GLU C C 177.714 0.400 1 435 35 35 GLU CA C 59.233 0.400 1 436 35 35 GLU CB C 29.377 0.400 1 437 35 35 GLU CG C 36.405 0.400 1 438 35 35 GLU N N 121.919 0.400 1 439 36 36 ASP H H 8.185 0.020 1 440 36 36 ASP HA H 4.289 0.020 1 441 36 36 ASP HB2 H 2.505 0.020 1 442 36 36 ASP HB3 H 2.506 0.020 1 443 36 36 ASP C C 178.348 0.400 1 444 36 36 ASP CA C 56.962 0.400 1 445 36 36 ASP CB C 40.214 0.400 1 446 36 36 ASP N N 118.332 0.400 1 447 37 37 GLU H H 7.741 0.020 1 448 37 37 GLU HA H 3.708 0.020 1 449 37 37 GLU HB2 H 1.977 0.020 2 450 37 37 GLU HB3 H 2.125 0.020 2 451 37 37 GLU HG2 H 2.258 0.020 2 452 37 37 GLU HG3 H 2.109 0.020 2 453 37 37 GLU C C 177.324 0.400 1 454 37 37 GLU CA C 58.698 0.400 1 455 37 37 GLU CB C 30.199 0.400 1 456 37 37 GLU CG C 36.945 0.400 1 457 37 37 GLU N N 120.704 0.400 1 458 38 38 LEU H H 7.531 0.020 1 459 38 38 LEU HA H 3.873 0.020 1 460 38 38 LEU HB2 H 1.455 0.020 2 461 38 38 LEU HB3 H 2.072 0.020 2 462 38 38 LEU HD1 H 0.860 0.020 2 463 38 38 LEU HD2 H 0.822 0.020 2 464 38 38 LEU HG H 1.459 0.020 1 465 38 38 LEU C C 177.357 0.400 1 466 38 38 LEU CA C 58.305 0.400 1 467 38 38 LEU CB C 40.837 0.400 1 468 38 38 LEU CD1 C 23.569 0.400 1 469 38 38 LEU CD2 C 25.549 0.400 1 470 38 38 LEU CG C 27.000 0.400 1 471 38 38 LEU N N 119.200 0.400 1 472 39 39 LYS H H 8.083 0.020 1 473 39 39 LYS HA H 3.608 0.020 1 474 39 39 LYS HB2 H 1.798 0.020 2 475 39 39 LYS HB3 H 1.862 0.020 2 476 39 39 LYS HD2 H 1.654 0.020 2 477 39 39 LYS HD3 H 1.641 0.020 2 478 39 39 LYS HE2 H 2.871 0.020 2 479 39 39 LYS HE3 H 2.877 0.020 2 480 39 39 LYS HG2 H 1.344 0.020 2 481 39 39 LYS HG3 H 1.441 0.020 2 482 39 39 LYS C C 177.373 0.400 1 483 39 39 LYS CA C 60.290 0.400 1 484 39 39 LYS CB C 32.178 0.400 1 485 39 39 LYS CD C 29.357 0.400 1 486 39 39 LYS CE C 41.800 0.400 1 487 39 39 LYS CG C 25.609 0.400 1 488 39 39 LYS N N 116.943 0.400 1 489 40 40 LYS H H 7.632 0.020 1 490 40 40 LYS HA H 3.864 0.020 1 491 40 40 LYS HB2 H 1.646 0.020 2 492 40 40 LYS HB3 H 1.683 0.020 2 493 40 40 LYS HD2 H 1.464 0.020 1 494 40 40 LYS HD3 H 1.465 0.020 1 495 40 40 LYS HE2 H 2.768 0.020 1 496 40 40 LYS HE3 H 2.769 0.020 1 497 40 40 LYS HG2 H 1.157 0.020 2 498 40 40 LYS HG3 H 1.358 0.020 2 499 40 40 LYS C C 179.566 0.400 1 500 40 40 LYS CA C 58.993 0.400 1 501 40 40 LYS CB C 31.758 0.400 1 502 40 40 LYS CD C 28.900 0.400 1 503 40 40 LYS CE C 41.800 0.400 1 504 40 40 LYS CG C 24.651 0.400 1 505 40 40 LYS N N 118.274 0.400 1 506 41 41 TYR H H 7.823 0.020 1 507 41 41 TYR HA H 3.926 0.020 1 508 41 41 TYR HB2 H 2.314 0.020 2 509 41 41 TYR HB3 H 2.638 0.020 2 510 41 41 TYR HD1 H 6.828 0.020 1 511 41 41 TYR HD2 H 6.828 0.020 1 512 41 41 TYR HE1 H 6.855 0.020 1 513 41 41 TYR HE2 H 6.855 0.020 1 514 41 41 TYR C C 176.625 0.400 1 515 41 41 TYR CA C 59.757 0.400 1 516 41 41 TYR CB C 36.901 0.400 1 517 41 41 TYR CD1 C 131.894 0.400 1 518 41 41 TYR CD2 C 131.894 0.400 1 519 41 41 TYR CE1 C 118.201 0.400 1 520 41 41 TYR CE2 C 118.201 0.400 1 521 41 41 TYR N N 117.811 0.400 1 522 42 42 LEU H H 7.964 0.020 1 523 42 42 LEU HA H 3.704 0.020 1 524 42 42 LEU HB2 H 1.807 0.020 2 525 42 42 LEU HB3 H 1.302 0.020 2 526 42 42 LEU HD1 H 0.688 0.020 2 527 42 42 LEU HD2 H 0.766 0.020 2 528 42 42 LEU HG H 1.896 0.020 1 529 42 42 LEU C C 178.396 0.400 1 530 42 42 LEU CA C 58.237 0.400 1 531 42 42 LEU CB C 40.507 0.400 1 532 42 42 LEU CD1 C 25.643 0.400 1 533 42 42 LEU CD2 C 21.928 0.400 1 534 42 42 LEU CG C 26.360 0.400 1 535 42 42 LEU N N 115.960 0.400 1 536 43 43 GLU H H 8.193 0.020 1 537 43 43 GLU HA H 3.882 0.020 1 538 43 43 GLU HB2 H 1.906 0.020 2 539 43 43 GLU HB3 H 2.064 0.020 2 540 43 43 GLU HG2 H 2.188 0.020 2 541 43 43 GLU HG3 H 2.322 0.020 2 542 43 43 GLU C C 179.193 0.400 1 543 43 43 GLU CA C 59.122 0.400 1 544 43 43 GLU CB C 29.244 0.400 1 545 43 43 GLU CG C 36.307 0.400 1 546 43 43 GLU N N 117.175 0.400 1 547 44 44 GLU H H 7.601 0.020 1 548 44 44 GLU HA H 3.936 0.020 1 549 44 44 GLU HB2 H 2.000 0.020 1 550 44 44 GLU HB3 H 2.000 0.020 1 551 44 44 GLU HG2 H 2.134 0.020 2 552 44 44 GLU HG3 H 2.353 0.020 2 553 44 44 GLU C C 179.875 0.400 1 554 44 44 GLU CA C 58.867 0.400 1 555 44 44 GLU CB C 28.648 0.400 1 556 44 44 GLU CG C 35.748 0.400 1 557 44 44 GLU N N 120.472 0.400 1 558 45 45 PHE H H 8.260 0.020 1 559 45 45 PHE HA H 4.520 0.020 1 560 45 45 PHE HB2 H 2.983 0.020 2 561 45 45 PHE HB3 H 2.967 0.020 2 562 45 45 PHE HD1 H 6.657 0.020 1 563 45 45 PHE HD2 H 6.657 0.020 1 564 45 45 PHE HE1 H 6.509 0.020 1 565 45 45 PHE HE2 H 6.509 0.020 1 566 45 45 PHE HZ H 6.139 0.020 1 567 45 45 PHE C C 177.942 0.400 1 568 45 45 PHE CA C 55.945 0.400 1 569 45 45 PHE CB C 36.680 0.400 1 570 45 45 PHE CD1 C 129.629 0.400 1 571 45 45 PHE CD2 C 129.629 0.400 1 572 45 45 PHE CE1 C 129.731 0.400 1 573 45 45 PHE CE2 C 129.731 0.400 1 574 45 45 PHE CZ C 127.521 0.400 1 575 45 45 PHE N N 119.272 0.400 1 576 46 46 ARG H H 8.023 0.020 1 577 46 46 ARG HA H 4.074 0.020 1 578 46 46 ARG HB2 H 1.974 0.020 2 579 46 46 ARG HB3 H 1.959 0.020 2 580 46 46 ARG HD2 H 3.314 0.020 2 581 46 46 ARG HD3 H 3.193 0.020 2 582 46 46 ARG HE H 7.468 0.020 1 583 46 46 ARG HG2 H 1.825 0.020 2 584 46 46 ARG HG3 H 1.787 0.020 2 585 46 46 ARG C C 177.617 0.400 1 586 46 46 ARG CA C 58.194 0.400 1 587 46 46 ARG CB C 29.737 0.400 1 588 46 46 ARG CD C 43.644 0.400 1 589 46 46 ARG CG C 26.759 0.400 1 590 46 46 ARG N N 118.136 0.400 1 591 46 46 ARG NE N 84.197 0.400 1 592 47 47 LYS H H 7.470 0.020 1 593 47 47 LYS HA H 4.143 0.020 1 594 47 47 LYS HB2 H 1.968 0.020 2 595 47 47 LYS HB3 H 1.924 0.020 2 596 47 47 LYS HD2 H 1.680 0.020 1 597 47 47 LYS HD3 H 1.681 0.020 1 598 47 47 LYS HE2 H 2.974 0.020 1 599 47 47 LYS HE3 H 2.974 0.020 1 600 47 47 LYS HG2 H 1.491 0.020 2 601 47 47 LYS HG3 H 1.622 0.020 2 602 47 47 LYS C C 177.324 0.400 1 603 47 47 LYS CA C 57.726 0.400 1 604 47 47 LYS CB C 32.409 0.400 1 605 47 47 LYS CD C 29.277 0.400 1 606 47 47 LYS CE C 41.800 0.400 1 607 47 47 LYS CG C 25.000 0.400 1 608 47 47 LYS N N 116.943 0.400 1 609 48 48 GLU H H 7.615 0.020 1 610 48 48 GLU HA H 4.428 0.020 1 611 48 48 GLU HB2 H 2.298 0.020 2 612 48 48 GLU HB3 H 2.047 0.020 2 613 48 48 GLU HG2 H 2.333 0.020 2 614 48 48 GLU HG3 H 2.429 0.020 2 615 48 48 GLU C C 176.869 0.400 1 616 48 48 GLU CA C 55.945 0.400 1 617 48 48 GLU CB C 29.696 0.400 1 618 48 48 GLU CG C 35.741 0.400 1 619 48 48 GLU N N 118.852 0.400 1 620 49 49 SER H H 7.725 0.020 1 621 49 49 SER HA H 4.244 0.020 1 622 49 49 SER HB2 H 4.058 0.020 2 623 49 49 SER HB3 H 3.856 0.020 2 624 49 49 SER C C 174.838 0.400 1 625 49 49 SER CA C 59.366 0.400 1 626 49 49 SER CB C 63.116 0.400 1 627 49 49 SER N N 114.224 0.400 1 628 50 50 GLN H H 8.548 0.020 1 629 50 50 GLN HA H 4.398 0.020 1 630 50 50 GLN HB2 H 2.023 0.020 2 631 50 50 GLN HB3 H 2.174 0.020 2 632 50 50 GLN HE21 H 6.919 0.020 2 633 50 50 GLN HE22 H 7.623 0.020 2 634 50 50 GLN HG2 H 2.400 0.020 2 635 50 50 GLN HG3 H 2.431 0.020 2 636 50 50 GLN C C 175.732 0.400 1 637 50 50 GLN CA C 56.272 0.400 1 638 50 50 GLN CB C 28.946 0.400 1 639 50 50 GLN CG C 33.905 0.400 1 640 50 50 GLN N N 120.125 0.400 1 641 50 50 GLN NE2 N 112.801 0.400 1 642 51 51 ASN H H 8.534 0.020 1 643 51 51 ASN HA H 4.980 0.020 1 644 51 51 ASN HB2 H 2.946 0.020 2 645 51 51 ASN HB3 H 2.675 0.020 2 646 51 51 ASN HD21 H 6.978 0.020 2 647 51 51 ASN HD22 H 7.685 0.020 2 648 51 51 ASN C C 173.717 0.400 1 649 51 51 ASN CA C 52.804 0.400 1 650 51 51 ASN CB C 39.583 0.400 1 651 51 51 ASN N N 118.158 0.400 1 652 51 51 ASN ND2 N 112.977 0.400 1 653 52 52 ILE H H 7.492 0.020 1 654 52 52 ILE HA H 5.338 0.020 1 655 52 52 ILE HB H 1.670 0.020 1 656 52 52 ILE HD1 H 0.694 0.020 1 657 52 52 ILE HG12 H 1.042 0.020 2 658 52 52 ILE HG13 H 1.457 0.020 2 659 52 52 ILE HG2 H 0.778 0.020 1 660 52 52 ILE C C 175.049 0.400 1 661 52 52 ILE CA C 59.364 0.400 1 662 52 52 ILE CB C 42.163 0.400 1 663 52 52 ILE CD1 C 14.375 0.400 1 664 52 52 ILE CG1 C 27.191 0.400 1 665 52 52 ILE CG2 C 17.781 0.400 1 666 52 52 ILE N N 117.927 0.400 1 667 53 53 LYS H H 8.467 0.020 1 668 53 53 LYS HA H 5.044 0.020 1 669 53 53 LYS HB2 H 1.841 0.020 2 670 53 53 LYS HB3 H 1.685 0.020 2 671 53 53 LYS HD2 H 1.459 0.020 2 672 53 53 LYS HD3 H 1.552 0.020 2 673 53 53 LYS HE2 H 2.830 0.020 2 674 53 53 LYS HE3 H 2.833 0.020 2 675 53 53 LYS HG2 H 1.463 0.020 2 676 53 53 LYS HG3 H 1.468 0.020 2 677 53 53 LYS C C 175.082 0.400 1 678 53 53 LYS CA C 55.429 0.400 1 679 53 53 LYS CB C 36.446 0.400 1 680 53 53 LYS CD C 29.437 0.400 1 681 53 53 LYS CE C 41.800 0.400 1 682 53 53 LYS CG C 25.000 0.400 1 683 53 53 LYS N N 123.249 0.400 1 684 54 54 VAL H H 8.490 0.020 1 685 54 54 VAL HA H 5.159 0.020 1 686 54 54 VAL HB H 1.885 0.020 1 687 54 54 VAL HG1 H 0.761 0.020 2 688 54 54 VAL HG2 H 0.654 0.020 2 689 54 54 VAL C C 173.473 0.400 1 690 54 54 VAL CA C 60.163 0.400 1 691 54 54 VAL CB C 35.509 0.400 1 692 54 54 VAL CG1 C 21.392 0.400 1 693 54 54 VAL CG2 C 22.122 0.400 1 694 54 54 VAL N N 120.762 0.400 1 695 55 55 LEU H H 8.636 0.020 1 696 55 55 LEU HA H 4.670 0.020 1 697 55 55 LEU HB2 H -0.629 0.020 2 698 55 55 LEU HB3 H 1.028 0.020 2 699 55 55 LEU HD1 H 0.436 0.020 2 700 55 55 LEU HD2 H 0.508 0.020 2 701 55 55 LEU HG H 0.965 0.020 1 702 55 55 LEU C C 173.652 0.400 1 703 55 55 LEU CA C 52.289 0.400 1 704 55 55 LEU CB C 42.070 0.400 1 705 55 55 LEU CD1 C 22.304 0.400 1 706 55 55 LEU CD2 C 26.144 0.400 1 707 55 55 LEU CG C 27.000 0.400 1 708 55 55 LEU N N 131.898 0.400 1 709 56 56 ILE H H 9.188 0.020 1 710 56 56 ILE HA H 4.879 0.020 1 711 56 56 ILE HB H 1.763 0.020 1 712 56 56 ILE HD1 H 0.707 0.020 1 713 56 56 ILE HG12 H 1.531 0.020 2 714 56 56 ILE HG13 H 0.714 0.020 2 715 56 56 ILE HG2 H 0.599 0.020 1 716 56 56 ILE C C 174.172 0.400 1 717 56 56 ILE CA C 59.976 0.400 1 718 56 56 ILE CB C 38.181 0.400 1 719 56 56 ILE CD1 C 13.817 0.400 1 720 56 56 ILE CG1 C 27.600 0.400 1 721 56 56 ILE CG2 C 16.631 0.400 1 722 56 56 ILE N N 126.373 0.400 1 723 57 57 LEU H H 8.929 0.020 1 724 57 57 LEU HA H 5.394 0.020 1 725 57 57 LEU HB2 H 1.195 0.020 2 726 57 57 LEU HB3 H 1.824 0.020 2 727 57 57 LEU HD1 H 0.827 0.020 2 728 57 57 LEU HD2 H 0.795 0.020 2 729 57 57 LEU HG H 1.501 0.020 1 730 57 57 LEU C C 175.358 0.400 1 731 57 57 LEU CA C 52.086 0.400 1 732 57 57 LEU CB C 42.445 0.400 1 733 57 57 LEU CD1 C 23.910 0.400 1 734 57 57 LEU CD2 C 25.483 0.400 1 735 57 57 LEU CG C 26.281 0.400 1 736 57 57 LEU N N 126.547 0.400 1 737 58 58 VAL H H 8.542 0.020 1 738 58 58 VAL HA H 5.253 0.020 1 739 58 58 VAL HB H 2.598 0.020 1 740 58 58 VAL HG1 H 0.720 0.020 2 741 58 58 VAL HG2 H 0.675 0.020 2 742 58 58 VAL C C 175.244 0.400 1 743 58 58 VAL CA C 58.241 0.400 1 744 58 58 VAL CB C 33.165 0.400 1 745 58 58 VAL CG1 C 21.780 0.400 1 746 58 58 VAL CG2 C 19.320 0.400 1 747 58 58 VAL N N 114.398 0.400 1 748 59 59 SER H H 8.797 0.020 1 749 59 59 SER HA H 5.063 0.020 1 750 59 59 SER HB2 H 4.158 0.020 2 751 59 59 SER HB3 H 4.037 0.020 2 752 59 59 SER C C 174.172 0.400 1 753 59 59 SER CA C 59.320 0.400 1 754 59 59 SER CB C 65.600 0.400 1 755 59 59 SER N N 115.497 0.400 1 756 60 60 ASN H H 7.730 0.020 1 757 60 60 ASN HA H 4.811 0.020 1 758 60 60 ASN HB2 H 2.892 0.020 2 759 60 60 ASN HB3 H 3.058 0.020 2 760 60 60 ASN HD21 H 6.872 0.020 2 761 60 60 ASN HD22 H 7.374 0.020 2 762 60 60 ASN C C 174.464 0.400 1 763 60 60 ASN CA C 52.007 0.400 1 764 60 60 ASN CB C 40.336 0.400 1 765 60 60 ASN N N 117.522 0.400 1 766 60 60 ASN ND2 N 113.684 0.400 1 767 61 61 ASP H H 8.577 0.020 1 768 61 61 ASP HA H 4.365 0.020 1 769 61 61 ASP HB2 H 2.509 0.020 2 770 61 61 ASP HB3 H 2.732 0.020 2 771 61 61 ASP C C 177.357 0.400 1 772 61 61 ASP CA C 57.351 0.400 1 773 61 61 ASP CB C 40.383 0.400 1 774 61 61 ASP N N 119.431 0.400 1 775 62 62 GLU H H 8.405 0.020 1 776 62 62 GLU HA H 4.121 0.020 1 777 62 62 GLU HB2 H 2.015 0.020 2 778 62 62 GLU HB3 H 2.088 0.020 2 779 62 62 GLU HG2 H 2.263 0.020 1 780 62 62 GLU HG3 H 2.263 0.020 1 781 62 62 GLU C C 179.615 0.400 1 782 62 62 GLU CA C 59.593 0.400 1 783 62 62 GLU CB C 28.478 0.400 1 784 62 62 GLU CG C 36.626 0.400 1 785 62 62 GLU N N 122.150 0.400 1 786 63 63 GLU H H 8.384 0.020 1 787 63 63 GLU HA H 3.913 0.020 1 788 63 63 GLU HB2 H 2.197 0.020 2 789 63 63 GLU HB3 H 1.778 0.020 2 790 63 63 GLU HG2 H 2.295 0.020 2 791 63 63 GLU HG3 H 2.515 0.020 2 792 63 63 GLU C C 178.478 0.400 1 793 63 63 GLU CA C 58.273 0.400 1 794 63 63 GLU CB C 29.931 0.400 1 795 63 63 GLU CG C 36.000 0.400 1 796 63 63 GLU N N 119.084 0.400 1 797 64 64 LEU H H 7.717 0.020 1 798 64 64 LEU HA H 3.750 0.020 1 799 64 64 LEU HB2 H 2.112 0.020 2 800 64 64 LEU HB3 H 1.490 0.020 2 801 64 64 LEU HD1 H 0.741 0.020 2 802 64 64 LEU HD2 H 0.862 0.020 2 803 64 64 LEU HG H 1.480 0.020 1 804 64 64 LEU C C 177.535 0.400 1 805 64 64 LEU CA C 58.944 0.400 1 806 64 64 LEU CB C 41.695 0.400 1 807 64 64 LEU CD1 C 24.355 0.400 1 808 64 64 LEU CD2 C 25.460 0.400 1 809 64 64 LEU CG C 27.000 0.400 1 810 64 64 LEU N N 120.357 0.400 1 811 65 65 ASP H H 7.922 0.020 1 812 65 65 ASP HA H 4.313 0.020 1 813 65 65 ASP HB2 H 2.714 0.020 2 814 65 65 ASP HB3 H 2.641 0.020 2 815 65 65 ASP C C 179.095 0.400 1 816 65 65 ASP CA C 57.272 0.400 1 817 65 65 ASP CB C 40.196 0.400 1 818 65 65 ASP N N 118.100 0.400 1 819 66 66 LYS H H 7.802 0.020 1 820 66 66 LYS HA H 4.078 0.020 1 821 66 66 LYS HB2 H 1.766 0.020 2 822 66 66 LYS HB3 H 1.861 0.020 2 823 66 66 LYS HD2 H 1.601 0.020 2 824 66 66 LYS HD3 H 1.701 0.020 2 825 66 66 LYS HE2 H 2.895 0.020 2 826 66 66 LYS HE3 H 2.901 0.020 2 827 66 66 LYS HG2 H 1.491 0.020 2 828 66 66 LYS HG3 H 1.493 0.020 2 829 66 66 LYS C C 178.624 0.400 1 830 66 66 LYS CA C 58.429 0.400 1 831 66 66 LYS CB C 31.727 0.400 1 832 66 66 LYS CD C 27.818 0.400 1 833 66 66 LYS CE C 41.800 0.400 1 834 66 66 LYS CG C 24.579 0.400 1 835 66 66 LYS N N 119.343 0.400 1 836 67 67 ALA H H 8.480 0.020 1 837 67 67 ALA HA H 3.853 0.020 1 838 67 67 ALA HB H 1.336 0.020 1 839 67 67 ALA C C 178.591 0.400 1 840 67 67 ALA CA C 55.403 0.400 1 841 67 67 ALA CB C 17.793 0.400 1 842 67 67 ALA N N 121.562 0.400 1 843 68 68 LYS H H 8.186 0.020 1 844 68 68 LYS HA H 3.805 0.020 1 845 68 68 LYS HB2 H 1.838 0.020 2 846 68 68 LYS HB3 H 1.871 0.020 2 847 68 68 LYS HD2 H 1.652 0.020 1 848 68 68 LYS HD3 H 1.651 0.020 1 849 68 68 LYS HE2 H 2.910 0.020 2 850 68 68 LYS HE3 H 2.908 0.020 2 851 68 68 LYS HG2 H 1.642 0.020 2 852 68 68 LYS HG3 H 1.348 0.020 2 853 68 68 LYS C C 179.095 0.400 1 854 68 68 LYS CA C 59.952 0.400 1 855 68 68 LYS CB C 32.181 0.400 1 856 68 68 LYS CD C 29.516 0.400 1 857 68 68 LYS CE C 41.800 0.400 1 858 68 68 LYS CG C 25.261 0.400 1 859 68 68 LYS N N 116.165 0.400 1 860 69 69 GLU H H 7.904 0.020 1 861 69 69 GLU HA H 3.995 0.020 1 862 69 69 GLU HB2 H 2.126 0.020 1 863 69 69 GLU HB3 H 2.126 0.020 1 864 69 69 GLU HG2 H 2.126 0.020 2 865 69 69 GLU HG3 H 2.340 0.020 2 866 69 69 GLU C C 179.079 0.400 1 867 69 69 GLU CA C 59.022 0.400 1 868 69 69 GLU CB C 29.274 0.400 1 869 69 69 GLU CG C 35.908 0.400 1 870 69 69 GLU N N 119.489 0.400 1 871 70 70 LEU H H 7.962 0.020 1 872 70 70 LEU HA H 4.020 0.020 1 873 70 70 LEU HB2 H 1.368 0.020 2 874 70 70 LEU HB3 H 1.715 0.020 2 875 70 70 LEU HD1 H 0.815 0.020 2 876 70 70 LEU HD2 H 0.807 0.020 2 877 70 70 LEU HG H 1.698 0.020 1 878 70 70 LEU C C 178.738 0.400 1 879 70 70 LEU CA C 57.486 0.400 1 880 70 70 LEU CB C 41.695 0.400 1 881 70 70 LEU CD1 C 25.210 0.400 1 882 70 70 LEU CD2 C 24.200 0.400 1 883 70 70 LEU CG C 27.000 0.400 1 884 70 70 LEU N N 119.431 0.400 1 885 71 71 ALA H H 8.260 0.020 1 886 71 71 ALA HA H 3.845 0.020 1 887 71 71 ALA HB H 1.410 0.020 1 888 71 71 ALA C C 179.518 0.400 1 889 71 71 ALA CA C 55.139 0.400 1 890 71 71 ALA CB C 18.487 0.400 1 891 71 71 ALA N N 119.604 0.400 1 892 72 72 GLN H H 7.910 0.020 1 893 72 72 GLN HA H 4.154 0.020 1 894 72 72 GLN HB2 H 2.163 0.020 2 895 72 72 GLN HB3 H 2.235 0.020 2 896 72 72 GLN HE21 H 6.852 0.020 2 897 72 72 GLN HE22 H 7.439 0.020 2 898 72 72 GLN HG2 H 2.424 0.020 2 899 72 72 GLN HG3 H 2.537 0.020 2 900 72 72 GLN C C 178.900 0.400 1 901 72 72 GLN CA C 58.194 0.400 1 902 72 72 GLN CB C 28.056 0.400 1 903 72 72 GLN CG C 33.994 0.400 1 904 72 72 GLN N N 115.960 0.400 1 905 72 72 GLN NE2 N 111.529 0.400 1 906 73 73 LYS H H 7.841 0.020 1 907 73 73 LYS HA H 4.171 0.020 1 908 73 73 LYS HB2 H 1.957 0.020 1 909 73 73 LYS HB3 H 1.956 0.020 1 910 73 73 LYS HD2 H 1.667 0.020 2 911 73 73 LYS HD3 H 1.665 0.020 2 912 73 73 LYS HE2 H 2.951 0.020 2 913 73 73 LYS HE3 H 2.946 0.020 2 914 73 73 LYS HG2 H 1.492 0.020 2 915 73 73 LYS HG3 H 1.598 0.020 2 916 73 73 LYS C C 177.730 0.400 1 917 73 73 LYS CA C 57.867 0.400 1 918 73 73 LYS CB C 32.277 0.400 1 919 73 73 LYS CD C 28.900 0.400 1 920 73 73 LYS CE C 41.800 0.400 1 921 73 73 LYS CG C 25.000 0.400 1 922 73 73 LYS N N 119.027 0.400 1 923 74 74 MET H H 7.746 0.020 1 924 74 74 MET HA H 4.403 0.020 1 925 74 74 MET HB2 H 2.062 0.020 2 926 74 74 MET HB3 H 1.962 0.020 2 927 74 74 MET HE H 2.001 0.020 1 928 74 74 MET HG2 H 2.527 0.020 2 929 74 74 MET HG3 H 2.623 0.020 2 930 74 74 MET C C 174.416 0.400 1 931 74 74 MET CA C 55.194 0.400 1 932 74 74 MET CB C 33.366 0.400 1 933 74 74 MET CE C 17.280 0.400 1 934 74 74 MET CG C 33.037 0.400 1 935 74 74 MET N N 115.786 0.400 1 936 75 75 GLU H H 8.076 0.020 1 937 75 75 GLU HA H 4.001 0.020 1 938 75 75 GLU HB2 H 2.135 0.020 2 939 75 75 GLU HB3 H 2.189 0.020 2 940 75 75 GLU HG2 H 2.172 0.020 2 941 75 75 GLU HG3 H 2.174 0.020 2 942 75 75 GLU C C 175.130 0.400 1 943 75 75 GLU CA C 56.722 0.400 1 944 75 75 GLU CB C 27.118 0.400 1 945 75 75 GLU CG C 36.706 0.400 1 946 75 75 GLU N N 116.249 0.400 1 947 76 76 ILE H H 7.560 0.020 1 948 76 76 ILE HA H 4.428 0.020 1 949 76 76 ILE HB H 1.644 0.020 1 950 76 76 ILE HD1 H 0.800 0.020 1 951 76 76 ILE HG12 H 1.089 0.020 2 952 76 76 ILE HG13 H 1.436 0.020 2 953 76 76 ILE HG2 H 0.883 0.020 1 954 76 76 ILE C C 174.529 0.400 1 955 76 76 ILE CA C 58.475 0.400 1 956 76 76 ILE CB C 40.337 0.400 1 957 76 76 ILE CD1 C 13.653 0.400 1 958 76 76 ILE CG1 C 26.748 0.400 1 959 76 76 ILE CG2 C 17.574 0.400 1 960 76 76 ILE N N 115.960 0.400 1 961 77 77 ASP H H 8.889 0.020 1 962 77 77 ASP HA H 4.569 0.020 1 963 77 77 ASP HB2 H 3.208 0.020 2 964 77 77 ASP HB3 H 2.635 0.020 2 965 77 77 ASP C C 174.123 0.400 1 966 77 77 ASP CA C 54.069 0.400 1 967 77 77 ASP CB C 40.233 0.400 1 968 77 77 ASP N N 126.142 0.400 1 969 78 78 VAL H H 7.754 0.020 1 970 78 78 VAL HA H 5.192 0.020 1 971 78 78 VAL HB H 1.780 0.020 1 972 78 78 VAL HG1 H 0.745 0.020 2 973 78 78 VAL HG2 H 0.721 0.020 2 974 78 78 VAL C C 174.968 0.400 1 975 78 78 VAL CA C 58.804 0.400 1 976 78 78 VAL CB C 35.293 0.400 1 977 78 78 VAL CG1 C 21.237 0.400 1 978 78 78 VAL CG2 C 21.097 0.400 1 979 78 78 VAL N N 122.844 0.400 1 980 79 79 ARG H H 8.499 0.020 1 981 79 79 ARG HA H 4.712 0.020 1 982 79 79 ARG HB2 H 1.600 0.020 2 983 79 79 ARG HB3 H 1.654 0.020 2 984 79 79 ARG HD2 H 3.071 0.020 2 985 79 79 ARG HD3 H 3.073 0.020 2 986 79 79 ARG HG2 H 1.534 0.020 1 987 79 79 ARG HG3 H 1.535 0.020 1 988 79 79 ARG C C 174.221 0.400 1 989 79 79 ARG CA C 54.117 0.400 1 990 79 79 ARG CB C 31.196 0.400 1 991 79 79 ARG CD C 43.086 0.400 1 992 79 79 ARG CG C 26.759 0.400 1 993 79 79 ARG N N 125.637 0.400 1 994 80 80 THR H H 8.416 0.020 1 995 80 80 THR HA H 5.332 0.020 1 996 80 80 THR HB H 3.679 0.020 1 997 80 80 THR HG2 H 0.981 0.020 1 998 80 80 THR C C 174.497 0.400 1 999 80 80 THR CA C 59.694 0.400 1 1000 80 80 THR CB C 69.772 0.400 1 1001 80 80 THR CG2 C 22.134 0.400 1 1002 80 80 THR N N 118.084 0.400 1 1003 81 81 ARG H H 8.758 0.020 1 1004 81 81 ARG HA H 4.362 0.020 1 1005 81 81 ARG HB2 H 0.933 0.020 2 1006 81 81 ARG HB3 H 1.058 0.020 2 1007 81 81 ARG HD2 H 1.725 0.020 2 1008 81 81 ARG HD3 H 2.308 0.020 2 1009 81 81 ARG HE H 5.835 0.020 1 1010 81 81 ARG HG2 H 0.428 0.020 2 1011 81 81 ARG HG3 H 0.739 0.020 2 1012 81 81 ARG C C 173.733 0.400 1 1013 81 81 ARG CA C 53.273 0.400 1 1014 81 81 ARG CB C 33.915 0.400 1 1015 81 81 ARG CD C 42.208 0.400 1 1016 81 81 ARG CG C 25.882 0.400 1 1017 81 81 ARG N N 122.844 0.400 1 1018 81 81 ARG NE N 83.710 0.400 1 1019 82 82 LYS H H 8.721 0.020 1 1020 82 82 LYS HA H 4.701 0.020 1 1021 82 82 LYS HB2 H 1.342 0.020 2 1022 82 82 LYS HB3 H 1.764 0.020 2 1023 82 82 LYS HD2 H 1.459 0.020 2 1024 82 82 LYS HD3 H 1.566 0.020 2 1025 82 82 LYS HE2 H 2.738 0.020 2 1026 82 82 LYS HE3 H 2.855 0.020 2 1027 82 82 LYS HG2 H 1.063 0.020 2 1028 82 82 LYS HG3 H 1.137 0.020 2 1029 82 82 LYS C C 175.667 0.400 1 1030 82 82 LYS CA C 54.960 0.400 1 1031 82 82 LYS CB C 32.603 0.400 1 1032 82 82 LYS CD C 28.900 0.400 1 1033 82 82 LYS CE C 41.510 0.400 1 1034 82 82 LYS CG C 25.000 0.400 1 1035 82 82 LYS N N 124.668 0.400 1 1036 83 83 VAL H H 9.112 0.020 1 1037 83 83 VAL HA H 4.796 0.020 1 1038 83 83 VAL HB H 2.112 0.020 1 1039 83 83 VAL HG1 H 1.011 0.020 2 1040 83 83 VAL HG2 H 0.964 0.020 2 1041 83 83 VAL C C 174.594 0.400 1 1042 83 83 VAL CA C 59.413 0.400 1 1043 83 83 VAL CB C 35.298 0.400 1 1044 83 83 VAL CG1 C 23.611 0.400 1 1045 83 83 VAL CG2 C 21.211 0.400 1 1046 83 83 VAL N N 122.381 0.400 1 1047 84 84 THR H H 9.200 0.020 1 1048 84 84 THR HA H 4.579 0.020 1 1049 84 84 THR HB H 4.440 0.020 1 1050 84 84 THR HG2 H 1.242 0.020 1 1051 84 84 THR C C 173.993 0.400 1 1052 84 84 THR CA C 60.960 0.400 1 1053 84 84 THR CB C 70.100 0.400 1 1054 84 84 THR CG2 C 21.000 0.400 1 1055 84 84 THR N N 113.183 0.400 1 1056 85 85 SER H H 7.688 0.020 1 1057 85 85 SER HA H 5.136 0.020 1 1058 85 85 SER HB2 H 3.902 0.020 2 1059 85 85 SER HB3 H 4.190 0.020 2 1060 85 85 SER CA C 55.205 0.400 1 1061 85 85 SER CB C 64.376 0.400 1 1062 85 85 SER N N 115.555 0.400 1 1063 86 86 PRO HA H 4.090 0.020 1 1064 86 86 PRO HB2 H 2.119 0.020 2 1065 86 86 PRO HB3 H 2.104 0.020 2 1066 86 86 PRO HD2 H 3.977 0.020 1 1067 86 86 PRO HD3 H 3.976 0.020 1 1068 86 86 PRO HG2 H 1.692 0.020 2 1069 86 86 PRO HG3 H 2.195 0.020 2 1070 86 86 PRO C C 177.227 0.400 1 1071 86 86 PRO CA C 65.038 0.400 1 1072 86 86 PRO CB C 31.711 0.400 1 1073 86 86 PRO CD C 50.674 0.400 1 1074 86 86 PRO CG C 27.300 0.400 1 1075 87 87 ASP H H 8.131 0.020 1 1076 87 87 ASP HA H 4.223 0.020 1 1077 87 87 ASP HB2 H 2.497 0.020 1 1078 87 87 ASP HB3 H 2.497 0.020 1 1079 87 87 ASP C C 178.721 0.400 1 1080 87 87 ASP CA C 57.311 0.400 1 1081 87 87 ASP CB C 40.102 0.400 1 1082 87 87 ASP N N 115.381 0.400 1 1083 88 88 GLU H H 7.571 0.020 1 1084 88 88 GLU HA H 3.659 0.020 1 1085 88 88 GLU HB2 H 1.809 0.020 2 1086 88 88 GLU HB3 H 2.077 0.020 2 1087 88 88 GLU HG2 H 2.141 0.020 2 1088 88 88 GLU HG3 H 1.943 0.020 2 1089 88 88 GLU C C 177.097 0.400 1 1090 88 88 GLU CA C 58.729 0.400 1 1091 88 88 GLU CB C 30.052 0.400 1 1092 88 88 GLU CG C 36.785 0.400 1 1093 88 88 GLU N N 120.009 0.400 1 1094 89 89 ALA H H 7.423 0.020 1 1095 89 89 ALA HA H 3.900 0.020 1 1096 89 89 ALA HB H 1.338 0.020 1 1097 89 89 ALA C C 178.267 0.400 1 1098 89 89 ALA CA C 55.607 0.400 1 1099 89 89 ALA CB C 17.348 0.400 1 1100 89 89 ALA N N 118.873 0.400 1 1101 90 90 LYS H H 8.046 0.020 1 1102 90 90 LYS HA H 3.669 0.020 1 1103 90 90 LYS HB2 H 1.812 0.020 2 1104 90 90 LYS HB3 H 1.834 0.020 2 1105 90 90 LYS HD2 H 1.739 0.020 2 1106 90 90 LYS HD3 H 1.696 0.020 2 1107 90 90 LYS HE2 H 2.811 0.020 2 1108 90 90 LYS HE3 H 2.936 0.020 2 1109 90 90 LYS HG2 H 1.286 0.020 2 1110 90 90 LYS HG3 H 1.584 0.020 2 1111 90 90 LYS C C 177.649 0.400 1 1112 90 90 LYS CA C 60.351 0.400 1 1113 90 90 LYS CB C 32.087 0.400 1 1114 90 90 LYS CD C 29.437 0.400 1 1115 90 90 LYS CE C 41.800 0.400 1 1116 90 90 LYS CG C 25.289 0.400 1 1117 90 90 LYS N N 114.834 0.400 1 1118 91 91 ARG H H 7.468 0.020 1 1119 91 91 ARG HA H 3.887 0.020 1 1120 91 91 ARG HB2 H 1.486 0.020 2 1121 91 91 ARG HB3 H 1.682 0.020 2 1122 91 91 ARG HD2 H 2.486 0.020 2 1123 91 91 ARG HD3 H 2.662 0.020 2 1124 91 91 ARG HE H 6.997 0.020 1 1125 91 91 ARG HG2 H 1.078 0.020 2 1126 91 91 ARG HG3 H 1.452 0.020 2 1127 91 91 ARG C C 178.998 0.400 1 1128 91 91 ARG CA C 59.164 0.400 1 1129 91 91 ARG CB C 29.274 0.400 1 1130 91 91 ARG CD C 43.245 0.400 1 1131 91 91 ARG CG C 26.796 0.400 1 1132 91 91 ARG N N 119.029 0.400 1 1133 91 91 ARG NE N 84.684 0.400 1 1134 92 92 TRP H H 8.136 0.020 1 1135 92 92 TRP HA H 4.818 0.020 1 1136 92 92 TRP HB2 H 3.100 0.020 2 1137 92 92 TRP HB3 H 3.195 0.020 2 1138 92 92 TRP HD1 H 6.870 0.020 1 1139 92 92 TRP HE1 H 10.293 0.020 1 1140 92 92 TRP HE3 H 7.429 0.020 1 1141 92 92 TRP HH2 H 7.239 0.020 1 1142 92 92 TRP HZ2 H 7.489 0.020 1 1143 92 92 TRP HZ3 H 7.065 0.020 1 1144 92 92 TRP C C 179.566 0.400 1 1145 92 92 TRP CA C 58.663 0.400 1 1146 92 92 TRP CB C 29.790 0.400 1 1147 92 92 TRP CD1 C 127.008 0.400 1 1148 92 92 TRP CE3 C 120.385 0.400 1 1149 92 92 TRP CH2 C 124.546 0.400 1 1150 92 92 TRP CZ2 C 114.465 0.400 1 1151 92 92 TRP CZ3 C 122.231 0.400 1 1152 92 92 TRP N N 118.100 0.400 1 1153 92 92 TRP NE1 N 128.245 0.400 1 1154 93 93 ILE H H 8.363 0.020 1 1155 93 93 ILE HA H 3.544 0.020 1 1156 93 93 ILE HB H 1.803 0.020 1 1157 93 93 ILE HD1 H 0.769 0.020 1 1158 93 93 ILE HG12 H 2.037 0.020 2 1159 93 93 ILE HG13 H 0.743 0.020 2 1160 93 93 ILE HG2 H 0.750 0.020 1 1161 93 93 ILE C C 176.820 0.400 1 1162 93 93 ILE CA C 66.225 0.400 1 1163 93 93 ILE CB C 37.571 0.400 1 1164 93 93 ILE CD1 C 14.136 0.400 1 1165 93 93 ILE CG1 C 30.815 0.400 1 1166 93 93 ILE CG2 C 17.000 0.400 1 1167 93 93 ILE N N 120.588 0.400 1 1168 94 94 LYS H H 8.264 0.020 1 1169 94 94 LYS HA H 3.865 0.020 1 1170 94 94 LYS HB2 H 1.922 0.020 2 1171 94 94 LYS HB3 H 2.022 0.020 2 1172 94 94 LYS HD2 H 1.624 0.020 2 1173 94 94 LYS HD3 H 1.598 0.020 2 1174 94 94 LYS HE2 H 2.920 0.020 2 1175 94 94 LYS HE3 H 2.911 0.020 2 1176 94 94 LYS HG2 H 1.338 0.020 2 1177 94 94 LYS HG3 H 1.380 0.020 2 1178 94 94 LYS C C 179.258 0.400 1 1179 94 94 LYS CA C 59.889 0.400 1 1180 94 94 LYS CB C 32.225 0.400 1 1181 94 94 LYS CD C 29.357 0.400 1 1182 94 94 LYS CE C 41.800 0.400 1 1183 94 94 LYS CG C 24.572 0.400 1 1184 94 94 LYS N N 121.687 0.400 1 1185 95 95 GLU H H 8.360 0.020 1 1186 95 95 GLU HA H 4.023 0.020 1 1187 95 95 GLU HB2 H 2.204 0.020 2 1188 95 95 GLU HB3 H 2.158 0.020 2 1189 95 95 GLU HG2 H 2.271 0.020 2 1190 95 95 GLU HG3 H 2.525 0.020 2 1191 95 95 GLU C C 178.884 0.400 1 1192 95 95 GLU CA C 59.366 0.400 1 1193 95 95 GLU CB C 29.508 0.400 1 1194 95 95 GLU CG C 36.466 0.400 1 1195 95 95 GLU N N 118.505 0.400 1 1196 96 96 PHE H H 8.212 0.020 1 1197 96 96 PHE HA H 4.512 0.020 1 1198 96 96 PHE HB2 H 3.098 0.020 2 1199 96 96 PHE HB3 H 3.469 0.020 2 1200 96 96 PHE HD1 H 7.032 0.020 1 1201 96 96 PHE HD2 H 7.032 0.020 1 1202 96 96 PHE HE1 H 6.958 0.020 1 1203 96 96 PHE HE2 H 6.958 0.020 1 1204 96 96 PHE HZ H 7.064 0.020 1 1205 96 96 PHE C C 176.820 0.400 1 1206 96 96 PHE CA C 59.608 0.400 1 1207 96 96 PHE CB C 40.431 0.400 1 1208 96 96 PHE CD1 C 131.423 0.400 1 1209 96 96 PHE CD2 C 131.423 0.400 1 1210 96 96 PHE CE1 C 131.337 0.400 1 1211 96 96 PHE CE2 C 131.395 0.400 1 1212 96 96 PHE CZ C 130.946 0.400 1 1213 96 96 PHE N N 120.369 0.400 1 1214 97 97 SER H H 8.216 0.020 1 1215 97 97 SER HA H 3.816 0.020 1 1216 97 97 SER HB2 H 3.949 0.020 2 1217 97 97 SER HB3 H 3.984 0.020 2 1218 97 97 SER C C 175.618 0.400 1 1219 97 97 SER CA C 60.492 0.400 1 1220 97 97 SER CB C 63.022 0.400 1 1221 97 97 SER N N 111.969 0.400 1 1222 98 98 GLU H H 7.655 0.020 1 1223 98 98 GLU HA H 4.187 0.020 1 1224 98 98 GLU HB2 H 2.044 0.020 1 1225 98 98 GLU HB3 H 2.043 0.020 1 1226 98 98 GLU HG2 H 2.215 0.020 2 1227 98 98 GLU HG3 H 2.473 0.020 2 1228 98 98 GLU C C 177.698 0.400 1 1229 98 98 GLU CA C 57.069 0.400 1 1230 98 98 GLU CB C 29.321 0.400 1 1231 98 98 GLU CG C 36.000 0.400 1 1232 98 98 GLU N N 120.588 0.400 1 1233 99 99 GLU H H 7.794 0.020 1 1234 99 99 GLU HA H 4.123 0.020 1 1235 99 99 GLU HB2 H 2.043 0.020 2 1236 99 99 GLU HB3 H 2.037 0.020 2 1237 99 99 GLU HG2 H 2.221 0.020 2 1238 99 99 GLU HG3 H 2.438 0.020 2 1239 99 99 GLU C C 177.665 0.400 1 1240 99 99 GLU CA C 57.304 0.400 1 1241 99 99 GLU CB C 29.368 0.400 1 1242 99 99 GLU CG C 36.000 0.400 1 1243 99 99 GLU N N 120.067 0.400 1 1244 100 100 GLY H H 8.138 0.020 1 1245 100 100 GLY HA2 H 3.865 0.020 2 1246 100 100 GLY HA3 H 3.715 0.020 2 1247 100 100 GLY C C 174.464 0.400 1 1248 100 100 GLY CA C 45.305 0.400 1 1249 100 100 GLY N N 107.802 0.400 1 1250 101 101 GLY H H 8.023 0.020 1 1251 101 101 GLY HA2 H 3.865 0.020 2 1252 101 101 GLY HA3 H 3.892 0.020 2 1253 101 101 GLY C C 174.204 0.400 1 1254 101 101 GLY CA C 45.036 0.400 1 1255 101 101 GLY N N 108.032 0.400 1 1256 102 102 SER H H 8.059 0.020 1 1257 102 102 SER HA H 4.380 0.020 1 1258 102 102 SER HB2 H 3.893 0.020 2 1259 102 102 SER HB3 H 3.810 0.020 2 1260 102 102 SER C C 174.627 0.400 1 1261 102 102 SER CA C 58.194 0.400 1 1262 102 102 SER CB C 63.538 0.400 1 1263 102 102 SER N N 115.266 0.400 1 1264 103 103 LEU H H 8.287 0.020 1 1265 103 103 LEU HA H 4.301 0.020 1 1266 103 103 LEU HB2 H 1.585 0.020 2 1267 103 103 LEU HB3 H 1.523 0.020 2 1268 103 103 LEU HD1 H 0.864 0.020 2 1269 103 103 LEU HD2 H 0.826 0.020 2 1270 103 103 LEU HG H 1.582 0.020 1 1271 103 103 LEU C C 177.292 0.400 1 1272 103 103 LEU CA C 55.007 0.400 1 1273 103 103 LEU CB C 42.023 0.400 1 1274 103 103 LEU CD1 C 25.073 0.400 1 1275 103 103 LEU CD2 C 23.170 0.400 1 1276 103 103 LEU CG C 27.000 0.400 1 1277 103 103 LEU N N 123.596 0.400 1 1278 104 104 GLU H H 8.216 0.020 1 1279 104 104 GLU HA H 4.126 0.020 1 1280 104 104 GLU HB2 H 1.809 0.020 2 1281 104 104 GLU HB3 H 1.870 0.020 2 1282 104 104 GLU HG2 H 2.147 0.020 2 1283 104 104 GLU HG3 H 2.097 0.020 2 1284 104 104 GLU CA C 56.518 0.400 1 1285 104 104 GLU CB C 29.837 0.400 1 1286 104 104 GLU CG C 35.783 0.400 1 1287 104 104 GLU N N 120.510 0.400 1 1288 105 105 HIS HA H 4.593 0.020 1 1289 105 105 HIS HB2 H 3.124 0.020 2 1290 105 105 HIS HB3 H 3.064 0.020 2 1291 105 105 HIS C C 173.766 0.400 1 1292 105 105 HIS CA C 55.536 0.400 1 1293 105 105 HIS CB C 30.001 0.400 1 1294 106 106 HIS H H 8.154 0.020 1 1295 106 106 HIS HA H 4.407 0.020 1 1296 106 106 HIS HB2 H 3.184 0.020 2 1297 106 106 HIS HB3 H 3.053 0.020 2 1298 106 106 HIS CA C 56.920 0.400 1 1299 106 106 HIS CB C 30.001 0.400 1 1300 106 106 HIS N N 125.332 0.400 1 stop_ save_