data_15893 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mechanism of metal delivery to the CuA center in terminal oxidases from bacteria: a redox m nage- -trois ; _BMRB_accession_number 15893 _BMRB_flat_file_name bmr15893.str _Entry_type original _Submission_date 2008-07-28 _Accession_date 2008-07-28 _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 Bertini Ivano . . 2 Ciofi-Baffoni Simone . . 3 Wang Shenlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 991 "13C chemical shifts" 685 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-10-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mechanism of Cu(A) assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18758441 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abriata Luciano A. . 2 Banci Lucia . . 3 Bertini Ivano . . 4 Ciofi-Baffoni Simone . . 5 Gkazonis Petros . . 6 Spyroulias Georgios A. . 7 Vila Alejandro J. . 8 Wang Shenlin . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 4 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 599 _Page_last 601 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CuA center' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CuA center' $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 'CuA center' _Molecular_mass 19169.084 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 172 _Mol_residue_sequence ; GAMHTFYGTRLLNPKPVDFA LEGPQGPVRLSQFQDKVVLL FFGFTRCPDVCPTTLLALKR AYEKLPPKAQERVQVIFVSV DPERDPPEVADRYAKAFHPS FLGLSGSPEAVREAAQTFGV FYQKSQYRGPGEYLVDHTAT TFVVKEGRLVLLYSPDKAEA TDRVVADLQALL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 HIS 5 THR 6 PHE 7 TYR 8 GLY 9 THR 10 ARG 11 LEU 12 LEU 13 ASN 14 PRO 15 LYS 16 PRO 17 VAL 18 ASP 19 PHE 20 ALA 21 LEU 22 GLU 23 GLY 24 PRO 25 GLN 26 GLY 27 PRO 28 VAL 29 ARG 30 LEU 31 SER 32 GLN 33 PHE 34 GLN 35 ASP 36 LYS 37 VAL 38 VAL 39 LEU 40 LEU 41 PHE 42 PHE 43 GLY 44 PHE 45 THR 46 ARG 47 CYS 48 PRO 49 ASP 50 VAL 51 CYS 52 PRO 53 THR 54 THR 55 LEU 56 LEU 57 ALA 58 LEU 59 LYS 60 ARG 61 ALA 62 TYR 63 GLU 64 LYS 65 LEU 66 PRO 67 PRO 68 LYS 69 ALA 70 GLN 71 GLU 72 ARG 73 VAL 74 GLN 75 VAL 76 ILE 77 PHE 78 VAL 79 SER 80 VAL 81 ASP 82 PRO 83 GLU 84 ARG 85 ASP 86 PRO 87 PRO 88 GLU 89 VAL 90 ALA 91 ASP 92 ARG 93 TYR 94 ALA 95 LYS 96 ALA 97 PHE 98 HIS 99 PRO 100 SER 101 PHE 102 LEU 103 GLY 104 LEU 105 SER 106 GLY 107 SER 108 PRO 109 GLU 110 ALA 111 VAL 112 ARG 113 GLU 114 ALA 115 ALA 116 GLN 117 THR 118 PHE 119 GLY 120 VAL 121 PHE 122 TYR 123 GLN 124 LYS 125 SER 126 GLN 127 TYR 128 ARG 129 GLY 130 PRO 131 GLY 132 GLU 133 TYR 134 LEU 135 VAL 136 ASP 137 HIS 138 THR 139 ALA 140 THR 141 THR 142 PHE 143 VAL 144 VAL 145 LYS 146 GLU 147 GLY 148 ARG 149 LEU 150 VAL 151 LEU 152 LEU 153 TYR 154 SER 155 PRO 156 ASP 157 LYS 158 ALA 159 GLU 160 ALA 161 THR 162 ASP 163 ARG 164 VAL 165 VAL 166 ALA 167 ASP 168 LEU 169 GLN 170 ALA 171 LEU 172 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2K6V "Solution Structures Of Apo Sco1 Protein From Thermus Thermophilus" 100.00 172 100.00 100.00 1.73e-119 DBJ BAD71765 "putative cytochrome c oxidase assembly protein [Thermus thermophilus HB8]" 98.26 194 100.00 100.00 4.72e-117 GB AAS81921 "hypothetical exported protein [Thermus thermophilus HB27]" 98.26 194 99.41 99.41 3.77e-116 GB AEG34333 "electron transport protein SCO1/SenC [Thermus thermophilus SG0.5JP17-16]" 98.26 194 98.22 98.82 2.05e-114 GB AFH39882 "uncharacterized protein SCO1/SenC/PrrC, involved in biogenesis of respiratory and photosynthetic systems [Thermus thermophilus " 98.26 194 99.41 99.41 9.74e-116 GB EIA38408 "cytochrome C oxidase assembly protein [Thermus sp. RL]" 98.26 194 97.63 97.63 7.23e-113 REF WP_008633914 "electron transporter [Thermus sp. RL]" 98.26 194 97.63 97.63 7.23e-113 REF WP_011173951 "electron transporter [Thermus thermophilus]" 98.26 194 99.41 99.41 3.77e-116 REF WP_011229033 "electron transporter [Thermus thermophilus]" 98.26 194 100.00 100.00 4.72e-117 REF WP_014510964 "electron transporter [Thermus thermophilus]" 98.26 194 98.22 98.82 2.05e-114 REF WP_014630386 "electron transporter [Thermus thermophilus]" 98.26 194 99.41 99.41 9.74e-116 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus HB8 TTHA1942 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 $entity 'recombinant technology' . Escherichia coli . BL21-Gold stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 15N]' D2O 10 % '[U-99.9% 2H]' H2O 90 % 'natural abundance' Pi 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-99.9% 2H]' H2O 90 % 'natural abundance' Pi 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_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_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_15N_R2_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $sample_1 save_ save_15N_R1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _Sample_label $sample_1 save_ save_1H-15N_NOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOE' _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 7.2 . 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 dioxane C 13 'methyl carbon' ppm 69.46 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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 $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CuA center' _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 4 4 HIS H H 7.658 0.01 1 2 4 4 HIS HA H 4.281 0.01 1 3 4 4 HIS HB2 H 2.729 0.01 2 4 4 4 HIS HB3 H 2.311 0.01 2 5 4 4 HIS C C 174.1 0.2 1 6 4 4 HIS CA C 56.542 0.2 1 7 4 4 HIS CB C 31.486 0.2 1 8 4 4 HIS N N 127.545 0.2 1 9 5 5 THR H H 7.482 0.01 1 10 5 5 THR HA H 4.112 0.01 1 11 5 5 THR HB H 3.685 0.01 1 12 5 5 THR HG2 H 1.002 0.01 . 13 5 5 THR C C 172.5 0.2 1 14 5 5 THR CA C 60.388 0.2 1 15 5 5 THR CB C 68.237 0.2 1 16 5 5 THR CG2 C 20.72 0.2 1 17 5 5 THR N N 123.83 0.2 1 18 6 6 PHE H H 8.488 0.01 1 19 6 6 PHE HA H 4.199 0.01 1 20 6 6 PHE HB2 H 2.785 0.01 2 21 6 6 PHE HB3 H 2.728 0.01 2 22 6 6 PHE HD1 H 7.245 0.01 3 23 6 6 PHE HD2 H 7.245 0.01 3 24 6 6 PHE HE1 H 7.281 0.01 3 25 6 6 PHE HE2 H 7.281 0.01 3 26 6 6 PHE C C 174.9 0.2 1 27 6 6 PHE CA C 58.792 0.2 1 28 6 6 PHE CB C 38.211 0.2 1 29 6 6 PHE N N 125.227 0.2 1 30 7 7 TYR H H 10.482 0.01 1 31 7 7 TYR HA H 4.593 0.01 1 32 7 7 TYR HB2 H 3.282 0.01 2 33 7 7 TYR HB3 H 3.228 0.01 2 34 7 7 TYR HD1 H 7.06 0.01 3 35 7 7 TYR HD2 H 7.06 0.01 3 36 7 7 TYR C C 177.9 0.2 1 37 7 7 TYR CA C 58.534 0.2 1 38 7 7 TYR CB C 39.377 0.2 1 39 7 7 TYR N N 127.531 0.2 1 40 8 8 GLY H H 8.654 0.01 1 41 8 8 GLY HA2 H 3.576 0.01 2 42 8 8 GLY HA3 H 2.784 0.01 2 43 8 8 GLY C C 170.1 0.2 1 44 8 8 GLY CA C 44.854 0.2 1 45 8 8 GLY N N 104.295 0.2 1 46 9 9 THR H H 8.159 0.01 1 47 9 9 THR HA H 3.87 0.01 1 48 9 9 THR HB H 3.784 0.01 1 49 9 9 THR HG2 H 0.992 0.01 . 50 9 9 THR C C 172.5 0.2 1 51 9 9 THR CA C 62.142 0.2 1 52 9 9 THR CB C 68.771 0.2 1 53 9 9 THR CG2 C 20.937 0.2 1 54 9 9 THR N N 115.397 0.2 1 55 10 10 ARG H H 8.585 0.01 1 56 10 10 ARG HA H 4.342 0.01 1 57 10 10 ARG HB2 H 1.631 0.01 2 58 10 10 ARG HB3 H 1.184 0.01 2 59 10 10 ARG HD2 H 2.812 0.01 2 60 10 10 ARG HD3 H 2.487 0.01 2 61 10 10 ARG HG2 H 1.241 0.01 2 62 10 10 ARG HG3 H 1.143 0.01 2 63 10 10 ARG C C 175.2 0.2 1 64 10 10 ARG CA C 54.313 0.2 1 65 10 10 ARG CB C 30.347 0.2 1 66 10 10 ARG CD C 42.472 0.2 1 67 10 10 ARG CG C 26.107 0.2 1 68 10 10 ARG N N 128.934 0.2 1 69 11 11 LEU H H 7.385 0.01 1 70 11 11 LEU HA H 4.161 0.01 1 71 11 11 LEU HB2 H 1.309 0.01 2 72 11 11 LEU HB3 H 1.309 0.01 2 73 11 11 LEU HD1 H 0.682 0.01 . 74 11 11 LEU HD2 H 0.693 0.01 . 75 11 11 LEU HG H 1.451 0.01 1 76 11 11 LEU C C 175.9 0.2 1 77 11 11 LEU CA C 54.191 0.2 1 78 11 11 LEU CB C 40.343 0.2 1 79 11 11 LEU CD1 C 23.654 0.2 2 80 11 11 LEU CD2 C 22.961 0.2 2 81 11 11 LEU CG C 28.324 0.2 1 82 11 11 LEU N N 127.074 0.2 1 83 12 12 LEU H H 8.359 0.01 1 84 12 12 LEU HA H 3.944 0.01 1 85 12 12 LEU HB2 H 1.505 0.01 2 86 12 12 LEU HB3 H 1.396 0.01 2 87 12 12 LEU HD1 H 0.806 0.01 . 88 12 12 LEU HD2 H 0.73 0.01 . 89 12 12 LEU HG H 1.523 0.01 1 90 12 12 LEU C C 176.3 0.2 1 91 12 12 LEU CA C 55.789 0.2 1 92 12 12 LEU CB C 40.925 0.2 1 93 12 12 LEU CD1 C 23.543 0.2 2 94 12 12 LEU CD2 C 22.545 0.2 2 95 12 12 LEU CG C 26.594 0.2 1 96 12 12 LEU N N 124.352 0.2 1 97 13 13 ASN H H 8.154 0.01 1 98 13 13 ASN HA H 4.914 0.01 1 99 13 13 ASN HB2 H 2.567 0.01 2 100 13 13 ASN HB3 H 2.49 0.01 2 101 13 13 ASN HD21 H 7.519 0.01 2 102 13 13 ASN HD22 H 6.783 0.01 2 103 13 13 ASN CA C 49.709 0.2 1 104 13 13 ASN CB C 38.415 0.2 1 105 13 13 ASN N N 115.414 0.2 1 106 13 13 ASN ND2 N 113.186 0.2 1 107 14 14 PRO HA H 4.231 0.01 1 108 14 14 PRO HB2 H 2.035 0.01 2 109 14 14 PRO HB3 H 1.484 0.01 2 110 14 14 PRO HD2 H 3.475 0.01 2 111 14 14 PRO HD3 H 3.53 0.01 2 112 14 14 PRO HG2 H 1.936 0.01 2 113 14 14 PRO HG3 H 1.865 0.01 2 114 14 14 PRO C C 175.5 0.2 1 115 14 14 PRO CA C 62.875 0.2 1 116 14 14 PRO CB C 32.644 0.2 1 117 14 14 PRO CD C 49.815 0.2 1 118 14 14 PRO CG C 26.676 0.2 1 119 15 15 LYS H H 7.878 0.01 1 120 15 15 LYS HA H 4.721 0.01 1 121 15 15 LYS HB2 H 1.638 0.01 2 122 15 15 LYS HB3 H 1.638 0.01 2 123 15 15 LYS HD2 H 1.389 0.01 2 124 15 15 LYS HD3 H 1.389 0.01 2 125 15 15 LYS HE2 H 2.746 0.01 2 126 15 15 LYS HE3 H 2.746 0.01 2 127 15 15 LYS HG2 H 1.275 0.01 2 128 15 15 LYS HG3 H 1.275 0.01 2 129 15 15 LYS CA C 52.56 0.2 1 130 15 15 LYS CB C 34.127 0.2 1 131 15 15 LYS CD C 28.562 0.2 1 132 15 15 LYS CE C 41.505 0.2 1 133 15 15 LYS CG C 23.296 0.2 1 134 15 15 LYS N N 125.046 0.2 1 135 16 16 PRO HA H 4.701 0.01 1 136 16 16 PRO HB2 H 2.109 0.01 2 137 16 16 PRO HB3 H 1.764 0.01 2 138 16 16 PRO HD2 H 3.551 0.01 2 139 16 16 PRO HD3 H 3.837 0.01 2 140 16 16 PRO HG2 H 2.049 0.01 2 141 16 16 PRO HG3 H 1.73 0.01 2 142 16 16 PRO C C 175.4 0.2 1 143 16 16 PRO CA C 62.358 0.2 1 144 16 16 PRO CB C 31.006 0.2 1 145 16 16 PRO CD C 50.307 0.2 1 146 16 16 PRO CG C 27.056 0.2 1 147 17 17 VAL H H 8.08 0.01 1 148 17 17 VAL HA H 4.314 0.01 1 149 17 17 VAL HB H 1.274 0.01 1 150 17 17 VAL HG1 H 0.151 0.01 . 151 17 17 VAL HG2 H 0.544 0.01 . 152 17 17 VAL C C 171.9 0.2 1 153 17 17 VAL CA C 58.604 0.2 1 154 17 17 VAL CB C 36.073 0.2 1 155 17 17 VAL CG1 C 21.95 0.2 2 156 17 17 VAL CG2 C 18.167 0.2 2 157 17 17 VAL N N 115.615 0.2 1 158 18 18 ASP H H 7.295 0.01 1 159 18 18 ASP HA H 4.517 0.01 1 160 18 18 ASP HB2 H 2.555 0.01 2 161 18 18 ASP HB3 H 2.407 0.01 2 162 18 18 ASP C C 173.6 0.2 1 163 18 18 ASP CA C 51.885 0.2 1 164 18 18 ASP CB C 42.321 0.2 1 165 18 18 ASP N N 115.602 0.2 1 166 19 19 PHE H H 8.922 0.01 1 167 19 19 PHE HA H 4.778 0.01 1 168 19 19 PHE HB2 H 3.373 0.01 2 169 19 19 PHE HB3 H 3.204 0.01 2 170 19 19 PHE HD1 H 6.988 0.01 3 171 19 19 PHE HD2 H 6.988 0.01 3 172 19 19 PHE HE1 H 6.771 0.01 3 173 19 19 PHE HE2 H 6.771 0.01 3 174 19 19 PHE C C 173.4 0.2 1 175 19 19 PHE CA C 55.874 0.2 1 176 19 19 PHE CB C 40.151 0.2 1 177 19 19 PHE N N 112.99 0.2 1 178 20 20 ALA H H 8.247 0.01 1 179 20 20 ALA HA H 5.019 0.01 1 180 20 20 ALA HB H 1.288 0.01 . 181 20 20 ALA C C 175.2 0.2 1 182 20 20 ALA CA C 51.591 0.2 1 183 20 20 ALA CB C 19.098 0.2 1 184 20 20 ALA N N 122.832 0.2 1 185 21 21 LEU H H 8.823 0.01 1 186 21 21 LEU HA H 4.819 0.01 1 187 21 21 LEU HB2 H 1.738 0.01 2 188 21 21 LEU HB3 H 1.143 0.01 2 189 21 21 LEU HD1 H -0.372 0.01 . 190 21 21 LEU HD2 H 0.586 0.01 . 191 21 21 LEU HG H 0.952 0.01 1 192 21 21 LEU C C 174.5 0.2 1 193 21 21 LEU CA C 52.268 0.2 1 194 21 21 LEU CB C 45.35 0.2 1 195 21 21 LEU CD1 C 25.964 0.2 2 196 21 21 LEU CD2 C 22.199 0.2 2 197 21 21 LEU CG C 26.58 0.2 1 198 21 21 LEU N N 126.586 0.2 1 199 22 22 GLU H H 8.809 0.01 1 200 22 22 GLU HA H 4.661 0.01 1 201 22 22 GLU HB2 H 1.843 0.01 2 202 22 22 GLU HB3 H 1.586 0.01 2 203 22 22 GLU HG2 H 2.161 0.01 2 204 22 22 GLU HG3 H 2.069 0.01 2 205 22 22 GLU C C 174 0.2 1 206 22 22 GLU CA C 55.911 0.2 1 207 22 22 GLU CB C 32.056 0.2 1 208 22 22 GLU CG C 35.334 0.2 1 209 22 22 GLU N N 120.552 0.2 1 210 23 23 GLY H H 8.328 0.01 1 211 23 23 GLY HA2 H 4.744 0.01 2 212 23 23 GLY HA3 H 4.744 0.01 2 213 23 23 GLY CA C 43.07 0.2 1 214 23 23 GLY N N 110.382 0.2 1 215 24 24 PRO HA H 4.139 0.01 1 216 24 24 PRO HB2 H 2.067 0.01 2 217 24 24 PRO HB3 H 2.021 0.01 2 218 24 24 PRO HD2 H 3.718 0.01 2 219 24 24 PRO HD3 H 3.437 0.01 2 220 24 24 PRO HG2 H 2.076 0.01 2 221 24 24 PRO HG3 H 1.947 0.01 2 222 24 24 PRO C C 175.9 0.2 1 223 24 24 PRO CA C 63.944 0.2 1 224 24 24 PRO CB C 31.112 0.2 1 225 24 24 PRO CD C 48.362 0.2 1 226 24 24 PRO CG C 26.936 0.2 1 227 25 25 GLN H H 8.629 0.01 1 228 25 25 GLN HA H 4.474 0.01 1 229 25 25 GLN HB2 H 2.189 0.01 2 230 25 25 GLN HB3 H 1.848 0.01 2 231 25 25 GLN HE21 H 7.507 0.01 2 232 25 25 GLN HE22 H 6.75 0.01 2 233 25 25 GLN HG2 H 2.199 0.01 2 234 25 25 GLN HG3 H 2.199 0.01 2 235 25 25 GLN C C 174.5 0.2 1 236 25 25 GLN CA C 54.341 0.2 1 237 25 25 GLN CB C 28.287 0.2 1 238 25 25 GLN CG C 33.559 0.2 1 239 25 25 GLN N N 114.299 0.2 1 240 25 25 GLN NE2 N 112.223 0.2 1 241 26 26 GLY H H 7.293 0.01 1 242 26 26 GLY HA2 H 4.609 0.01 2 243 26 26 GLY HA3 H 4.609 0.01 2 244 26 26 GLY CA C 43.515 0.2 1 245 26 26 GLY N N 108.417 0.2 1 246 27 27 PRO HA H 4.659 0.01 1 247 27 27 PRO HB2 H 2.313 0.01 2 248 27 27 PRO HB3 H 1.758 0.01 2 249 27 27 PRO HD2 H 3.633 0.01 2 250 27 27 PRO HD3 H 3.56 0.01 2 251 27 27 PRO HG2 H 1.982 0.01 2 252 27 27 PRO HG3 H 1.917 0.01 2 253 27 27 PRO C C 176 0.2 1 254 27 27 PRO CA C 62.41 0.2 1 255 27 27 PRO CB C 31.801 0.2 1 256 27 27 PRO CD C 49.088 0.2 1 257 27 27 PRO CG C 26.524 0.2 1 258 28 28 VAL H H 8.749 0.01 1 259 28 28 VAL HA H 4.279 0.01 1 260 28 28 VAL HB H 1.564 0.01 1 261 28 28 VAL HG1 H 0.878 0.01 . 262 28 28 VAL HG2 H 0.876 0.01 . 263 28 28 VAL C C 173.5 0.2 1 264 28 28 VAL CA C 61.148 0.2 1 265 28 28 VAL CB C 35.847 0.2 1 266 28 28 VAL CG1 C 20.805 0.2 2 267 28 28 VAL CG2 C 20.844 0.2 2 268 28 28 VAL N N 123.569 0.2 1 269 29 29 ARG H H 8.356 0.01 1 270 29 29 ARG HA H 5.495 0.01 1 271 29 29 ARG HB2 H 2.082 0.01 2 272 29 29 ARG HB3 H 1.463 0.01 2 273 29 29 ARG HD2 H 3.071 0.01 2 274 29 29 ARG HD3 H 3.071 0.01 2 275 29 29 ARG HG2 H 1.602 0.01 2 276 29 29 ARG HG3 H 1.602 0.01 2 277 29 29 ARG C C 176.5 0.2 1 278 29 29 ARG CA C 52.26 0.2 1 279 29 29 ARG CB C 31.85 0.2 1 280 29 29 ARG CD C 42.356 0.2 1 281 29 29 ARG CG C 26.708 0.2 1 282 29 29 ARG N N 124.763 0.2 1 283 30 30 LEU H H 7.29 0.01 1 284 30 30 LEU HA H 3.667 0.01 1 285 30 30 LEU HB2 H 1.815 0.01 2 286 30 30 LEU HB3 H -0.467 0.01 2 287 30 30 LEU HD1 H 0.564 0.01 . 288 30 30 LEU HD2 H 0.615 0.01 . 289 30 30 LEU HG H 1.496 0.01 1 290 30 30 LEU C C 178.7 0.2 1 291 30 30 LEU CA C 56.825 0.2 1 292 30 30 LEU CB C 37.728 0.2 1 293 30 30 LEU CD1 C 25.97 0.2 2 294 30 30 LEU CD2 C 22.19 0.2 2 295 30 30 LEU CG C 24.748 0.2 1 296 30 30 LEU N N 126.421 0.2 1 297 31 31 SER H H 8.768 0.01 1 298 31 31 SER HA H 3.919 0.01 1 299 31 31 SER HB2 H 3.796 0.01 2 300 31 31 SER HB3 H 3.796 0.01 2 301 31 31 SER C C 175.9 0.2 1 302 31 31 SER CA C 59.094 0.2 1 303 31 31 SER CB C 61.07 0.2 1 304 31 31 SER N N 115.001 0.2 1 305 32 32 GLN H H 7.737 0.01 1 306 32 32 GLN HA H 4.048 0.01 1 307 32 32 GLN HB2 H 1.878 0.01 2 308 32 32 GLN HB3 H 1.479 0.01 2 309 32 32 GLN HE21 H 7.167 0.01 2 310 32 32 GLN HE22 H 6.922 0.01 2 311 32 32 GLN HG2 H 2.124 0.01 2 312 32 32 GLN HG3 H 1.558 0.01 2 313 32 32 GLN C C 175.4 0.2 1 314 32 32 GLN CA C 56.895 0.2 1 315 32 32 GLN CB C 27.144 0.2 1 316 32 32 GLN CG C 34.012 0.2 1 317 32 32 GLN N N 122.135 0.2 1 318 32 32 GLN NE2 N 112.205 0.2 1 319 33 33 PHE H H 7.925 0.01 1 320 33 33 PHE HA H 4.659 0.01 1 321 33 33 PHE HB2 H 3.119 0.01 2 322 33 33 PHE HB3 H 2.569 0.01 2 323 33 33 PHE HD1 H 7.097 0.01 3 324 33 33 PHE HD2 H 7.097 0.01 3 325 33 33 PHE C C 175 0.2 1 326 33 33 PHE CA C 55.462 0.2 1 327 33 33 PHE CB C 38.014 0.2 1 328 33 33 PHE N N 117.744 0.2 1 329 34 34 GLN H H 7.087 0.01 1 330 34 34 GLN HA H 4.076 0.01 1 331 34 34 GLN HB2 H 2.117 0.01 2 332 34 34 GLN HB3 H 1.865 0.01 2 333 34 34 GLN HE21 H 7.355 0.01 2 334 34 34 GLN HE22 H 6.536 0.01 2 335 34 34 GLN HG2 H 2.28 0.01 2 336 34 34 GLN HG3 H 2.143 0.01 2 337 34 34 GLN C C 174.7 0.2 1 338 34 34 GLN CA C 57.995 0.2 1 339 34 34 GLN CB C 27.234 0.2 1 340 34 34 GLN CG C 32.835 0.2 1 341 34 34 GLN N N 119.209 0.2 1 342 34 34 GLN NE2 N 110.36 0.2 1 343 35 35 ASP H H 8.695 0.01 1 344 35 35 ASP HA H 4.601 0.01 1 345 35 35 ASP HB2 H 2.77 0.01 2 346 35 35 ASP HB3 H 2.528 0.01 2 347 35 35 ASP C C 174.7 0.2 1 348 35 35 ASP CA C 52.501 0.2 1 349 35 35 ASP CB C 39.125 0.2 1 350 35 35 ASP N N 115.957 0.2 1 351 36 36 LYS H H 7.988 0.01 1 352 36 36 LYS HA H 4.83 0.01 1 353 36 36 LYS HB2 H 1.805 0.01 2 354 36 36 LYS HB3 H 1.62 0.01 2 355 36 36 LYS HD2 H 1.494 0.01 2 356 36 36 LYS HD3 H 1.41 0.01 2 357 36 36 LYS HE2 H 3.048 0.01 2 358 36 36 LYS HE3 H 3.048 0.01 2 359 36 36 LYS HG2 H 1.493 0.01 2 360 36 36 LYS HG3 H 1.354 0.01 2 361 36 36 LYS C C 176.3 0.2 1 362 36 36 LYS CA C 53.054 0.2 1 363 36 36 LYS CB C 34.175 0.2 1 364 36 36 LYS CD C 28.429 0.2 1 365 36 36 LYS CE C 41.485 0.2 1 366 36 36 LYS CG C 24.557 0.2 1 367 36 36 LYS N N 119.435 0.2 1 368 37 37 VAL H H 8.955 0.01 1 369 37 37 VAL HA H 4.556 0.01 1 370 37 37 VAL HB H 1.868 0.01 1 371 37 37 VAL HG1 H 0.818 0.01 . 372 37 37 VAL HG2 H 0.66 0.01 . 373 37 37 VAL C C 173.7 0.2 1 374 37 37 VAL CA C 61.937 0.2 1 375 37 37 VAL CB C 31.158 0.2 1 376 37 37 VAL CG1 C 21.5 0.2 2 377 37 37 VAL CG2 C 20.577 0.2 2 378 37 37 VAL N N 123.953 0.2 1 379 38 38 VAL H H 9.209 0.01 1 380 38 38 VAL HA H 4.982 0.01 1 381 38 38 VAL HB H 1.747 0.01 1 382 38 38 VAL HG1 H 0.689 0.01 . 383 38 38 VAL HG2 H 0.544 0.01 . 384 38 38 VAL C C 174.5 0.2 1 385 38 38 VAL CA C 59.14 0.2 1 386 38 38 VAL CB C 33.629 0.2 1 387 38 38 VAL CG1 C 21.499 0.2 2 388 38 38 VAL CG2 C 20.656 0.2 2 389 38 38 VAL N N 128.703 0.2 1 390 39 39 LEU H H 8.374 0.01 1 391 39 39 LEU HA H 5.169 0.01 1 392 39 39 LEU HB2 H 1.46 0.01 2 393 39 39 LEU HB3 H 1.075 0.01 2 394 39 39 LEU HD1 H 0.682 0.01 . 395 39 39 LEU HD2 H 0.654 0.01 . 396 39 39 LEU HG H 1.477 0.01 1 397 39 39 LEU C C 172.9 0.2 1 398 39 39 LEU CA C 53.317 0.2 1 399 39 39 LEU CB C 42.305 0.2 1 400 39 39 LEU CD1 C 25.108 0.2 2 401 39 39 LEU CD2 C 24.159 0.2 2 402 39 39 LEU CG C 27.763 0.2 1 403 39 39 LEU N N 126.883 0.2 1 404 40 40 LEU H H 9.426 0.01 1 405 40 40 LEU HA H 5.318 0.01 1 406 40 40 LEU HB2 H 1.384 0.01 2 407 40 40 LEU HB3 H 1.017 0.01 2 408 40 40 LEU HD1 H 0.011 0.01 . 409 40 40 LEU HD2 H 0.248 0.01 . 410 40 40 LEU HG H 0.977 0.01 1 411 40 40 LEU C C 173 0.2 1 412 40 40 LEU CA C 52.69 0.2 1 413 40 40 LEU CB C 45.851 0.2 1 414 40 40 LEU CD1 C 26.607 0.2 2 415 40 40 LEU CD2 C 25.223 0.2 2 416 40 40 LEU CG C 26.718 0.2 1 417 40 40 LEU N N 124.669 0.2 1 418 41 41 PHE H H 8.343 0.01 1 419 41 41 PHE HA H 5.004 0.01 1 420 41 41 PHE HB2 H 2.928 0.01 2 421 41 41 PHE HB3 H 2.357 0.01 2 422 41 41 PHE HD1 H 7.121 0.01 3 423 41 41 PHE HD2 H 7.121 0.01 3 424 41 41 PHE HE1 H 7.016 0.01 3 425 41 41 PHE HE2 H 7.016 0.01 3 426 41 41 PHE C C 171 0.2 1 427 41 41 PHE CA C 56.452 0.2 1 428 41 41 PHE CB C 42.639 0.2 1 429 41 41 PHE N N 125.531 0.2 1 430 42 42 PHE H H 8.922 0.01 1 431 42 42 PHE HA H 4.967 0.01 1 432 42 42 PHE HB2 H 3.014 0.01 2 433 42 42 PHE HB3 H 2.137 0.01 2 434 42 42 PHE HD1 H 6.89 0.01 3 435 42 42 PHE HD2 H 6.89 0.01 3 436 42 42 PHE HE1 H 6.499 0.01 3 437 42 42 PHE HE2 H 6.499 0.01 3 438 42 42 PHE C C 172.5 0.2 1 439 42 42 PHE CA C 54.084 0.2 1 440 42 42 PHE CB C 37.859 0.2 1 441 42 42 PHE N N 128.885 0.2 1 442 43 43 GLY H H 7.571 0.01 1 443 43 43 GLY HA2 H 2.668 0.01 2 444 43 43 GLY HA3 H 3.929 0.01 2 445 43 43 GLY C C 170.2 0.2 1 446 43 43 GLY CA C 45.383 0.2 1 447 43 43 GLY N N 101.335 0.2 1 448 44 44 PHE H H 8.254 0.01 1 449 44 44 PHE HA H 5.193 0.01 1 450 44 44 PHE HB2 H 2.91 0.01 2 451 44 44 PHE HB3 H 2.91 0.01 2 452 44 44 PHE HD1 H 7.03 0.01 3 453 44 44 PHE HD2 H 7.03 0.01 3 454 44 44 PHE C C 173.6 0.2 1 455 44 44 PHE CA C 56.299 0.2 1 456 44 44 PHE CB C 39.133 0.2 1 457 44 44 PHE N N 118.602 0.2 1 458 45 45 THR H H 9.284 0.01 1 459 45 45 THR HA H 2.481 0.01 1 460 45 45 THR HB H 3.241 0.01 1 461 45 45 THR HG2 H 0.76 0.01 . 462 45 45 THR C C 176.7 0.2 1 463 45 45 THR CA C 64.478 0.2 1 464 45 45 THR CB C 67.313 0.2 1 465 45 45 THR CG2 C 19.258 0.2 1 466 45 45 THR N N 111.855 0.2 1 467 46 46 ARG H H 7.088 0.01 1 468 46 46 ARG HA H 4.034 0.01 1 469 46 46 ARG HB2 H 2.077 0.01 2 470 46 46 ARG HB3 H 2.077 0.01 2 471 46 46 ARG HG2 H 1.365 0.01 2 472 46 46 ARG HG3 H 1.434 0.01 2 473 46 46 ARG C C 172.9 0.2 1 474 46 46 ARG CA C 54.565 0.2 1 475 46 46 ARG CB C 27.136 0.2 1 476 46 46 ARG CG C 26.597 0.2 1 477 46 46 ARG N N 120.112 0.2 1 478 47 47 CYS H H 5.989 0.01 1 479 47 47 CYS HA H 3.705 0.01 1 480 47 47 CYS HB2 H 2.139 0.01 2 481 47 47 CYS HB3 H 1.788 0.01 2 482 47 47 CYS CA C 57.269 0.2 1 483 47 47 CYS CB C 29.389 0.2 1 484 47 47 CYS N N 126.336 0.2 1 485 48 48 PRO HA H 4.576 0.01 1 486 48 48 PRO HB2 H 1.974 0.01 2 487 48 48 PRO HB3 H 2.144 0.01 2 488 48 48 PRO HD2 H 3.835 0.01 2 489 48 48 PRO HD3 H 4.313 0.01 2 490 48 48 PRO HG2 H 1.962 0.01 2 491 48 48 PRO HG3 H 1.93 0.01 2 492 48 48 PRO C C 176.2 0.2 1 493 48 48 PRO CA C 62.775 0.2 1 494 48 48 PRO CB C 32.132 0.2 1 495 48 48 PRO CD C 50.273 0.2 1 496 48 48 PRO CG C 25.191 0.2 1 497 49 49 ASP H H 9.922 0.01 1 498 49 49 ASP HA H 4.704 0.01 1 499 49 49 ASP HB2 H 2.714 0.01 2 500 49 49 ASP HB3 H 2.624 0.01 2 501 49 49 ASP C C 174 0.2 1 502 49 49 ASP CA C 55.308 0.2 1 503 49 49 ASP CB C 40.976 0.2 1 504 49 49 ASP N N 124.308 0.2 1 505 50 50 VAL H H 9.658 0.01 1 506 50 50 VAL HA H 3.62 0.01 1 507 50 50 VAL HB H 2.374 0.01 1 508 50 50 VAL HG1 H 1.052 0.01 . 509 50 50 VAL HG2 H 1.118 0.01 . 510 50 50 VAL C C 177.6 0.2 1 511 50 50 VAL CA C 66.896 0.2 1 512 50 50 VAL CB C 31.492 0.2 1 513 50 50 VAL CG1 C 22.115 0.2 2 514 50 50 VAL CG2 C 20.383 0.2 2 515 50 50 VAL N N 130.577 0.2 1 516 51 51 CYS H H 11.15 0.01 1 517 51 51 CYS HA H 4.647 0.01 1 518 51 51 CYS HB2 H 3.164 0.01 2 519 51 51 CYS HB3 H 2.653 0.01 2 520 51 51 CYS CA C 63.198 0.2 1 521 51 51 CYS CB C 24.461 0.2 1 522 51 51 CYS N N 126.981 0.2 1 523 52 52 PRO HA H 4.06 0.01 1 524 52 52 PRO HB2 H 2.194 0.01 2 525 52 52 PRO HB3 H 1.999 0.01 2 526 52 52 PRO HD2 H 3.858 0.01 2 527 52 52 PRO HD3 H 3.169 0.01 2 528 52 52 PRO C C 177.8 0.2 1 529 52 52 PRO CA C 64.698 0.2 1 530 52 52 PRO CB C 28.663 0.2 1 531 52 52 PRO CD C 48.25 0.2 1 532 52 52 PRO CG C 26.706 0.2 1 533 53 53 THR H H 7.574 0.01 1 534 53 53 THR HA H 3.686 0.01 1 535 53 53 THR HB H 4.074 0.01 1 536 53 53 THR HG2 H 1.115 0.01 . 537 53 53 THR C C 175.9 0.2 1 538 53 53 THR CA C 66.611 0.2 1 539 53 53 THR CB C 67.738 0.2 1 540 53 53 THR CG2 C 21.124 0.2 1 541 53 53 THR N N 112.915 0.2 1 542 54 54 THR H H 8.138 0.01 1 543 54 54 THR HA H 3.585 0.01 1 544 54 54 THR HB H 3.251 0.01 1 545 54 54 THR HG2 H 0.287 0.01 . 546 54 54 THR C C 178 0.2 1 547 54 54 THR CA C 66.465 0.2 1 548 54 54 THR CB C 67.333 0.2 1 549 54 54 THR CG2 C 19.741 0.2 1 550 54 54 THR N N 121.419 0.2 1 551 55 55 LEU H H 7.919 0.01 1 552 55 55 LEU HA H 3.299 0.01 1 553 55 55 LEU HB2 H 0.326 0.01 2 554 55 55 LEU HB3 H -0.328 0.01 2 555 55 55 LEU HD1 H 0.118 0.01 . 556 55 55 LEU HD2 H 0.322 0.01 . 557 55 55 LEU HG H 0.912 0.01 1 558 55 55 LEU C C 178.5 0.2 1 559 55 55 LEU CA C 57.689 0.2 1 560 55 55 LEU CB C 37.476 0.2 1 561 55 55 LEU CD1 C 25.909 0.2 2 562 55 55 LEU CD2 C 21.733 0.2 2 563 55 55 LEU CG C 26.63 0.2 1 564 55 55 LEU N N 121.859 0.2 1 565 56 56 LEU H H 7.883 0.01 1 566 56 56 LEU HA H 4.025 0.01 1 567 56 56 LEU HB2 H 1.844 0.01 2 568 56 56 LEU HB3 H 1.461 0.01 2 569 56 56 LEU HD1 H 0.862 0.01 . 570 56 56 LEU HD2 H 0.92 0.01 . 571 56 56 LEU HG H 1.782 0.01 1 572 56 56 LEU C C 178.2 0.2 1 573 56 56 LEU CA C 57.138 0.2 1 574 56 56 LEU CB C 40.948 0.2 1 575 56 56 LEU CD1 C 24.069 0.2 2 576 56 56 LEU CD2 C 23.423 0.2 2 577 56 56 LEU CG C 26.458 0.2 1 578 56 56 LEU N N 119.916 0.2 1 579 57 57 ALA H H 7.613 0.01 1 580 57 57 ALA HA H 3.852 0.01 1 581 57 57 ALA HB H 1.29 0.01 . 582 57 57 ALA C C 181.2 0.2 1 583 57 57 ALA CA C 54.449 0.2 1 584 57 57 ALA CB C 16.036 0.2 1 585 57 57 ALA N N 123.864 0.2 1 586 58 58 LEU H H 8.543 0.01 1 587 58 58 LEU HA H 3.831 0.01 1 588 58 58 LEU HB2 H 1.693 0.01 2 589 58 58 LEU HB3 H 0.883 0.01 2 590 58 58 LEU HD1 H 0.378 0.01 . 591 58 58 LEU HD2 H 0.463 0.01 . 592 58 58 LEU HG H 1.669 0.01 1 593 58 58 LEU C C 177.9 0.2 1 594 58 58 LEU CA C 57.096 0.2 1 595 58 58 LEU CB C 39.221 0.2 1 596 58 58 LEU CD1 C 23.653 0.2 2 597 58 58 LEU CD2 C 19.688 0.2 2 598 58 58 LEU CG C 25.19 0.2 1 599 58 58 LEU N N 120.834 0.2 1 600 59 59 LYS H H 8.499 0.01 1 601 59 59 LYS HA H 3.85 0.01 1 602 59 59 LYS HB2 H 2.24 0.01 2 603 59 59 LYS HB3 H 1.713 0.01 2 604 59 59 LYS HD2 H 1.646 0.01 2 605 59 59 LYS HD3 H 1.646 0.01 2 606 59 59 LYS HE2 H 3.036 0.01 2 607 59 59 LYS HE3 H 2.944 0.01 2 608 59 59 LYS HG2 H 1.339 0.01 2 609 59 59 LYS HG3 H 1.174 0.01 2 610 59 59 LYS C C 176.5 0.2 1 611 59 59 LYS CA C 59.91 0.2 1 612 59 59 LYS CB C 31.714 0.2 1 613 59 59 LYS CD C 29.734 0.2 1 614 59 59 LYS CE C 41.449 0.2 1 615 59 59 LYS CG C 23.431 0.2 1 616 59 59 LYS N N 121.614 0.2 1 617 60 60 ARG H H 8.192 0.01 1 618 60 60 ARG HA H 3.992 0.01 1 619 60 60 ARG HB2 H 1.883 0.01 2 620 60 60 ARG HB3 H 1.663 0.01 2 621 60 60 ARG HD2 H 3.037 0.01 2 622 60 60 ARG HD3 H 3.1 0.01 2 623 60 60 ARG HG2 H 1.997 0.01 2 624 60 60 ARG HG3 H 1.42 0.01 2 625 60 60 ARG C C 178.5 0.2 1 626 60 60 ARG CA C 58.945 0.2 1 627 60 60 ARG CB C 30.124 0.2 1 628 60 60 ARG CD C 42.821 0.2 1 629 60 60 ARG CG C 26.607 0.2 1 630 60 60 ARG N N 117.183 0.2 1 631 61 61 ALA H H 7.476 0.01 1 632 61 61 ALA HA H 3.669 0.01 1 633 61 61 ALA HB H 1.187 0.01 . 634 61 61 ALA C C 176.8 0.2 1 635 61 61 ALA CA C 53.827 0.2 1 636 61 61 ALA CB C 15.952 0.2 1 637 61 61 ALA N N 118.427 0.2 1 638 62 62 TYR H H 8.562 0.01 1 639 62 62 TYR HA H 3.567 0.01 1 640 62 62 TYR HB2 H 2.848 0.01 2 641 62 62 TYR HB3 H 2.785 0.01 2 642 62 62 TYR HD1 H 6.202 0.01 3 643 62 62 TYR HD2 H 6.202 0.01 3 644 62 62 TYR HE1 H 6.586 0.01 3 645 62 62 TYR HE2 H 6.586 0.01 3 646 62 62 TYR C C 177.5 0.2 1 647 62 62 TYR CA C 61.847 0.2 1 648 62 62 TYR CB C 39.038 0.2 1 649 62 62 TYR N N 117.302 0.2 1 650 63 63 GLU H H 8.454 0.01 1 651 63 63 GLU HA H 3.649 0.01 1 652 63 63 GLU HB2 H 1.99 0.01 2 653 63 63 GLU HB3 H 1.914 0.01 2 654 63 63 GLU HG2 H 2.717 0.01 2 655 63 63 GLU HG3 H 2.292 0.01 2 656 63 63 GLU C C 176.5 0.2 1 657 63 63 GLU CA C 57.844 0.2 1 658 63 63 GLU CB C 28.691 0.2 1 659 63 63 GLU CG C 37.389 0.2 1 660 63 63 GLU N N 112.636 0.2 1 661 64 64 LYS H H 7.231 0.01 1 662 64 64 LYS HA H 4.073 0.01 1 663 64 64 LYS HB2 H 1.745 0.01 2 664 64 64 LYS HB3 H 1.745 0.01 2 665 64 64 LYS HD2 H 1.469 0.01 2 666 64 64 LYS HD3 H 1.469 0.01 2 667 64 64 LYS HE2 H 2.821 0.01 2 668 64 64 LYS HE3 H 2.821 0.01 2 669 64 64 LYS HG2 H 1.448 0.01 2 670 64 64 LYS HG3 H 1.379 0.01 2 671 64 64 LYS C C 176.3 0.2 1 672 64 64 LYS CA C 55.244 0.2 1 673 64 64 LYS CB C 32.745 0.2 1 674 64 64 LYS CD C 28.243 0.2 1 675 64 64 LYS CE C 41.151 0.2 1 676 64 64 LYS CG C 24.695 0.2 1 677 64 64 LYS N N 118.205 0.2 1 678 65 65 LEU H H 7.084 0.01 1 679 65 65 LEU HA H 4.074 0.01 1 680 65 65 LEU HB2 H 1.712 0.01 2 681 65 65 LEU HB3 H 0.916 0.01 2 682 65 65 LEU HD1 H 0.511 0.01 . 683 65 65 LEU HD2 H 0.665 0.01 . 684 65 65 LEU HG H 1.933 0.01 1 685 65 65 LEU CA C 52.15 0.2 1 686 65 65 LEU CB C 40.434 0.2 1 687 65 65 LEU CD1 C 25.339 0.2 2 688 65 65 LEU CD2 C 22.425 0.2 2 689 65 65 LEU CG C 24.769 0.2 1 690 65 65 LEU N N 121.777 0.2 1 691 66 66 PRO HA H 4.559 0.01 1 692 66 66 PRO HB2 H 2.322 0.01 2 693 66 66 PRO HB3 H 1.859 0.01 2 694 66 66 PRO HD2 H 3.17 0.01 2 695 66 66 PRO HD3 H 3.66 0.01 2 696 66 66 PRO HG2 H 1.873 0.01 2 697 66 66 PRO HG3 H 1.981 0.01 2 698 66 66 PRO CA C 60.697 0.2 1 699 66 66 PRO CB C 29.75 0.2 1 700 66 66 PRO CD C 48.992 0.2 1 701 66 66 PRO CG C 26.69 0.2 1 702 67 67 PRO HA H 3.976 0.01 1 703 67 67 PRO HB2 H 2.258 0.01 2 704 67 67 PRO HB3 H 1.819 0.01 2 705 67 67 PRO HD2 H 3.723 0.01 2 706 67 67 PRO HD3 H 3.651 0.01 2 707 67 67 PRO HG2 H 2.058 0.01 2 708 67 67 PRO HG3 H 1.93 0.01 2 709 67 67 PRO C C 177.9 0.2 1 710 67 67 PRO CA C 65.731 0.2 1 711 67 67 PRO CB C 31.112 0.2 1 712 67 67 PRO CD C 49.15 0.2 1 713 67 67 PRO CG C 26.61 0.2 1 714 68 68 LYS H H 8.619 0.01 1 715 68 68 LYS HA H 3.962 0.01 1 716 68 68 LYS HB2 H 1.648 0.01 2 717 68 68 LYS HB3 H 1.69 0.01 2 718 68 68 LYS HD2 H 1.546 0.01 2 719 68 68 LYS HD3 H 1.546 0.01 2 720 68 68 LYS HE2 H 2.861 0.01 2 721 68 68 LYS HE3 H 2.861 0.01 2 722 68 68 LYS HG2 H 1.382 0.01 2 723 68 68 LYS HG3 H 1.309 0.01 2 724 68 68 LYS C C 177.7 0.2 1 725 68 68 LYS CA C 57.983 0.2 1 726 68 68 LYS CB C 30.817 0.2 1 727 68 68 LYS CD C 27.852 0.2 1 728 68 68 LYS CE C 41.054 0.2 1 729 68 68 LYS CG C 24.204 0.2 1 730 68 68 LYS N N 114.5 0.2 1 731 69 69 ALA H H 7.257 0.01 1 732 69 69 ALA HA H 4.134 0.01 1 733 69 69 ALA HB H 1.304 0.01 . 734 69 69 ALA C C 178.2 0.2 1 735 69 69 ALA CA C 52.933 0.2 1 736 69 69 ALA CB C 19.111 0.2 1 737 69 69 ALA N N 120.408 0.2 1 738 70 70 GLN H H 7.959 0.01 1 739 70 70 GLN HA H 3.261 0.01 1 740 70 70 GLN HB2 H 1.926 0.01 2 741 70 70 GLN HB3 H 1.811 0.01 2 742 70 70 GLN HE21 H 6.569 0.01 2 743 70 70 GLN HE22 H 7.114 0.01 2 744 70 70 GLN HG2 H 1.859 0.01 2 745 70 70 GLN HG3 H 1.859 0.01 2 746 70 70 GLN C C 178.1 0.2 1 747 70 70 GLN CA C 58.754 0.2 1 748 70 70 GLN CB C 26.594 0.2 1 749 70 70 GLN CG C 33.782 0.2 1 750 70 70 GLN N N 117.281 0.2 1 751 70 70 GLN NE2 N 111.91 0.2 1 752 71 71 GLU H H 7.21 0.01 1 753 71 71 GLU HA H 4.13 0.01 1 754 71 71 GLU HB2 H 2.024 0.01 2 755 71 71 GLU HB3 H 1.961 0.01 2 756 71 71 GLU HG2 H 2.363 0.01 2 757 71 71 GLU HG3 H 2.25 0.01 2 758 71 71 GLU C C 176.3 0.2 1 759 71 71 GLU CA C 57.354 0.2 1 760 71 71 GLU CB C 29.084 0.2 1 761 71 71 GLU CG C 35.36 0.2 1 762 71 71 GLU N N 113.364 0.2 1 763 72 72 ARG H H 7.408 0.01 1 764 72 72 ARG HA H 4.289 0.01 1 765 72 72 ARG HB2 H 2.326 0.01 2 766 72 72 ARG HB3 H 1.741 0.01 2 767 72 72 ARG HD2 H 3.253 0.01 2 768 72 72 ARG HD3 H 3.149 0.01 2 769 72 72 ARG HG2 H 1.784 0.01 2 770 72 72 ARG HG3 H 1.671 0.01 2 771 72 72 ARG C C 172.7 0.2 1 772 72 72 ARG CA C 54.818 0.2 1 773 72 72 ARG CB C 31.096 0.2 1 774 72 72 ARG CD C 42.32 0.2 1 775 72 72 ARG CG C 26.184 0.2 1 776 72 72 ARG N N 116.356 0.2 1 777 73 73 VAL H H 7.386 0.01 1 778 73 73 VAL HA H 5.221 0.01 1 779 73 73 VAL HB H 1.868 0.01 1 780 73 73 VAL HG1 H 0.799 0.01 . 781 73 73 VAL HG2 H 0.738 0.01 . 782 73 73 VAL C C 173.6 0.2 1 783 73 73 VAL CA C 59.708 0.2 1 784 73 73 VAL CB C 33.338 0.2 1 785 73 73 VAL CG1 C 20.917 0.2 2 786 73 73 VAL CG2 C 20.37 0.2 2 787 73 73 VAL N N 119.718 0.2 1 788 74 74 GLN H H 8.78 0.01 1 789 74 74 GLN HA H 4.584 0.01 1 790 74 74 GLN HB2 H 1.744 0.01 2 791 74 74 GLN HB3 H 1.435 0.01 2 792 74 74 GLN HG2 H 1.229 0.01 2 793 74 74 GLN HG3 H 1.277 0.01 2 794 74 74 GLN C C 172.7 0.2 1 795 74 74 GLN CA C 51.579 0.2 1 796 74 74 GLN CB C 31.599 0.2 1 797 74 74 GLN CG C 32.296 0.2 1 798 74 74 GLN N N 126.23 0.2 1 799 75 75 VAL H H 8.202 0.01 1 800 75 75 VAL HA H 4.497 0.01 1 801 75 75 VAL HB H 0.693 0.01 1 802 75 75 VAL HG1 H 0.254 0.01 . 803 75 75 VAL HG2 H -0.375 0.01 . 804 75 75 VAL C C 175.3 0.2 1 805 75 75 VAL CA C 61.029 0.2 1 806 75 75 VAL CB C 30.576 0.2 1 807 75 75 VAL CG1 C 20.538 0.2 2 808 75 75 VAL CG2 C 18.493 0.2 2 809 75 75 VAL N N 129.151 0.2 1 810 76 76 ILE H H 9.352 0.01 1 811 76 76 ILE HA H 4.668 0.01 1 812 76 76 ILE HB H 1.298 0.01 1 813 76 76 ILE HD1 H 0.073 0.01 . 814 76 76 ILE HG12 H 1.104 0.01 2 815 76 76 ILE HG13 H 0.439 0.01 2 816 76 76 ILE HG2 H 0.346 0.01 . 817 76 76 ILE C C 171.6 0.2 1 818 76 76 ILE CA C 59.714 0.2 1 819 76 76 ILE CB C 40.328 0.2 1 820 76 76 ILE CD1 C 12.736 0.2 1 821 76 76 ILE CG1 C 26.991 0.2 1 822 76 76 ILE CG2 C 16 0.2 1 823 76 76 ILE N N 129.907 0.2 1 824 77 77 PHE H H 9.072 0.01 1 825 77 77 PHE HA H 5.434 0.01 1 826 77 77 PHE HB2 H 2.814 0.01 2 827 77 77 PHE HB3 H 2.763 0.01 2 828 77 77 PHE HD1 H 7.136 0.01 3 829 77 77 PHE HD2 H 7.136 0.01 3 830 77 77 PHE HE1 H 6.746 0.01 3 831 77 77 PHE HE2 H 6.746 0.01 3 832 77 77 PHE HZ H 6.38 0.01 1 833 77 77 PHE C C 171.9 0.2 1 834 77 77 PHE CA C 53.454 0.2 1 835 77 77 PHE CB C 41.385 0.2 1 836 77 77 PHE N N 127.374 0.2 1 837 78 78 VAL H H 8.093 0.01 1 838 78 78 VAL HA H 3.725 0.01 1 839 78 78 VAL HB H 0.317 0.01 1 840 78 78 VAL HG1 H 0.026 0.01 . 841 78 78 VAL HG2 H -0.368 0.01 . 842 78 78 VAL C C 172.9 0.2 1 843 78 78 VAL CA C 58.653 0.2 1 844 78 78 VAL CB C 32.71 0.2 1 845 78 78 VAL CG1 C 20.35 0.2 2 846 78 78 VAL CG2 C 20.243 0.2 2 847 78 78 VAL N N 128.163 0.2 1 848 79 79 SER H H 7.235 0.01 1 849 79 79 SER HA H 4.646 0.01 1 850 79 79 SER HB2 H 3.417 0.01 2 851 79 79 SER HB3 H 3.58 0.01 2 852 79 79 SER C C 174.1 0.2 1 853 79 79 SER CA C 54.799 0.2 1 854 79 79 SER CB C 62.325 0.2 1 855 79 79 SER N N 115.447 0.2 1 856 80 80 VAL H H 8.376 0.01 1 857 80 80 VAL HA H 3.828 0.01 1 858 80 80 VAL HB H 1.152 0.01 1 859 80 80 VAL HG1 H 0.208 0.01 . 860 80 80 VAL HG2 H 0.008 0.01 . 861 80 80 VAL C C 172 0.2 1 862 80 80 VAL CA C 58.791 0.2 1 863 80 80 VAL CB C 27.402 0.2 1 864 80 80 VAL CG1 C 22.289 0.2 2 865 80 80 VAL CG2 C 17.212 0.2 2 866 80 80 VAL N N 114.196 0.2 1 867 81 81 ASP H H 8.985 0.01 1 868 81 81 ASP HA H 4.906 0.01 1 869 81 81 ASP HB2 H 2.87 0.01 2 870 81 81 ASP HB3 H 1.848 0.01 2 871 81 81 ASP CA C 49.753 0.2 1 872 81 81 ASP CB C 42.425 0.2 1 873 81 81 ASP N N 118.197 0.2 1 874 82 82 PRO HA H 3.994 0.01 1 875 82 82 PRO HB2 H 1.979 0.01 2 876 82 82 PRO HB3 H 2.21 0.01 2 877 82 82 PRO HD2 H 3.527 0.01 2 878 82 82 PRO HD3 H 3.034 0.01 2 879 82 82 PRO HG2 H 1.731 0.01 2 880 82 82 PRO HG3 H 1.731 0.01 2 881 82 82 PRO C C 176.6 0.2 1 882 82 82 PRO CA C 63.846 0.2 1 883 82 82 PRO CB C 30.568 0.2 1 884 82 82 PRO CD C 49.738 0.2 1 885 82 82 PRO CG C 26.916 0.2 1 886 83 83 GLU H H 8.463 0.01 1 887 83 83 GLU HA H 3.789 0.01 1 888 83 83 GLU HB2 H 1.865 0.01 2 889 83 83 GLU HB3 H 1.865 0.01 2 890 83 83 GLU HG2 H 2.276 0.01 2 891 83 83 GLU HG3 H 2.117 0.01 2 892 83 83 GLU C C 177 0.2 1 893 83 83 GLU CA C 58.873 0.2 1 894 83 83 GLU CB C 29.245 0.2 1 895 83 83 GLU CG C 36.694 0.2 1 896 83 83 GLU N N 116.253 0.2 1 897 84 84 ARG H H 6.696 0.01 1 898 84 84 ARG HA H 4.523 0.01 1 899 84 84 ARG HB2 H 1.569 0.01 2 900 84 84 ARG HB3 H 1.683 0.01 2 901 84 84 ARG C C 173.5 0.2 1 902 84 84 ARG CA C 55.542 0.2 1 903 84 84 ARG CB C 31.192 0.2 1 904 84 84 ARG CD C 42.768 0.2 1 905 84 84 ARG CG C 27.755 0.2 1 906 84 84 ARG N N 112.213 0.2 1 907 85 85 ASP H H 7.905 0.01 1 908 85 85 ASP HA H 5.027 0.01 1 909 85 85 ASP HB2 H 3.249 0.01 2 910 85 85 ASP HB3 H 1.934 0.01 2 911 85 85 ASP CA C 49.616 0.2 1 912 85 85 ASP CB C 39.687 0.2 1 913 85 85 ASP N N 119.817 0.2 1 914 86 86 PRO HA H 4.93 0.01 1 915 86 86 PRO HB2 H 2.192 0.01 2 916 86 86 PRO HB3 H 2.322 0.01 2 917 86 86 PRO HD2 H 3.549 0.01 2 918 86 86 PRO HD3 H 3.115 0.01 2 919 86 86 PRO HG2 H 2.045 0.01 2 920 86 86 PRO HG3 H 1.642 0.01 2 921 86 86 PRO CA C 61.536 0.2 1 922 86 86 PRO CB C 28.969 0.2 1 923 86 86 PRO CD C 49.452 0.2 1 924 86 86 PRO CG C 26.743 0.2 1 925 87 87 PRO HA H 3.763 0.01 1 926 87 87 PRO HB2 H 1.884 0.01 2 927 87 87 PRO HB3 H 1.512 0.01 2 928 87 87 PRO HD2 H 3.767 0.01 2 929 87 87 PRO HD3 H 3.64 0.01 2 930 87 87 PRO HG2 H 1.997 0.01 2 931 87 87 PRO HG3 H 1.499 0.01 2 932 87 87 PRO C C 176.1 0.2 1 933 87 87 PRO CA C 66.676 0.2 1 934 87 87 PRO CB C 31.292 0.2 1 935 87 87 PRO CD C 48.803 0.2 1 936 87 87 PRO CG C 27.294 0.2 1 937 88 88 GLU H H 9.505 0.01 1 938 88 88 GLU HA H 3.905 0.01 1 939 88 88 GLU HB2 H 1.981 0.01 2 940 88 88 GLU HB3 H 1.925 0.01 2 941 88 88 GLU HG2 H 2.273 0.01 2 942 88 88 GLU HG3 H 2.18 0.01 2 943 88 88 GLU C C 177.9 0.2 1 944 88 88 GLU CA C 59.179 0.2 1 945 88 88 GLU CB C 28.007 0.2 1 946 88 88 GLU CG C 35.659 0.2 1 947 88 88 GLU N N 113.841 0.2 1 948 89 89 VAL H H 7.089 0.01 1 949 89 89 VAL HA H 3.586 0.01 1 950 89 89 VAL HB H 1.953 0.01 1 951 89 89 VAL HG1 H 1.026 0.01 . 952 89 89 VAL HG2 H 0.993 0.01 . 953 89 89 VAL C C 177.5 0.2 1 954 89 89 VAL CA C 64.616 0.2 1 955 89 89 VAL CB C 31.336 0.2 1 956 89 89 VAL CG1 C 22.156 0.2 2 957 89 89 VAL CG2 C 20.267 0.2 2 958 89 89 VAL N N 121.037 0.2 1 959 90 90 ALA H H 8.086 0.01 1 960 90 90 ALA HA H 3.818 0.01 1 961 90 90 ALA HB H 1.132 0.01 . 962 90 90 ALA C C 178 0.2 1 963 90 90 ALA CA C 55.185 0.2 1 964 90 90 ALA CB C 16.593 0.2 1 965 90 90 ALA N N 122.33 0.2 1 966 91 91 ASP H H 8.437 0.01 1 967 91 91 ASP HA H 4.429 0.01 1 968 91 91 ASP HB2 H 3.108 0.01 2 969 91 91 ASP HB3 H 2.383 0.01 2 970 91 91 ASP C C 176.3 0.2 1 971 91 91 ASP CA C 57.799 0.2 1 972 91 91 ASP CB C 42.219 0.2 1 973 91 91 ASP N N 116.616 0.2 1 974 92 92 ARG H H 7.643 0.01 1 975 92 92 ARG HA H 3.794 0.01 1 976 92 92 ARG HB2 H 1.888 0.01 2 977 92 92 ARG HB3 H 1.737 0.01 2 978 92 92 ARG HD2 H 3.101 0.01 2 979 92 92 ARG HD3 H 3.063 0.01 2 980 92 92 ARG HG2 H 1.755 0.01 2 981 92 92 ARG HG3 H 1.556 0.01 2 982 92 92 ARG C C 178 0.2 1 983 92 92 ARG CA C 58.834 0.2 1 984 92 92 ARG CB C 29.242 0.2 1 985 92 92 ARG CD C 42.832 0.2 1 986 92 92 ARG CG C 26.825 0.2 1 987 92 92 ARG N N 117.523 0.2 1 988 93 93 TYR H H 7.71 0.01 1 989 93 93 TYR HA H 4.024 0.01 1 990 93 93 TYR HB2 H 2.94 0.01 2 991 93 93 TYR HB3 H 2.869 0.01 2 992 93 93 TYR HD1 H 6.946 0.01 3 993 93 93 TYR HD2 H 6.946 0.01 3 994 93 93 TYR HE1 H 6.802 0.01 3 995 93 93 TYR HE2 H 6.802 0.01 3 996 93 93 TYR C C 175.3 0.2 1 997 93 93 TYR CA C 59.914 0.2 1 998 93 93 TYR CB C 38.293 0.2 1 999 93 93 TYR N N 119.008 0.2 1 1000 94 94 ALA H H 7.708 0.01 1 1001 94 94 ALA HA H 3.721 0.01 1 1002 94 94 ALA HB H 1.379 0.01 . 1003 94 94 ALA C C 179 0.2 1 1004 94 94 ALA CA C 55.261 0.2 1 1005 94 94 ALA CB C 17.266 0.2 1 1006 94 94 ALA N N 119.409 0.2 1 1007 95 95 LYS H H 8.216 0.01 1 1008 95 95 LYS HA H 4.251 0.01 1 1009 95 95 LYS HB2 H 1.554 0.01 2 1010 95 95 LYS HB3 H 1.554 0.01 2 1011 95 95 LYS HD2 H 1.43 0.01 2 1012 95 95 LYS HD3 H 1.43 0.01 2 1013 95 95 LYS HE2 H 3.056 0.01 2 1014 95 95 LYS HE3 H 3.056 0.01 2 1015 95 95 LYS HG2 H 1.5 0.01 2 1016 95 95 LYS HG3 H 1.403 0.01 2 1017 95 95 LYS C C 176.8 0.2 1 1018 95 95 LYS CA C 56.683 0.2 1 1019 95 95 LYS CB C 32.72 0.2 1 1020 95 95 LYS CD C 26.674 0.2 1 1021 95 95 LYS CE C 42.49 0.2 1 1022 95 95 LYS CG C 27.855 0.2 1 1023 95 95 LYS N N 114.571 0.2 1 1024 96 96 ALA H H 7.254 0.01 1 1025 96 96 ALA HA H 3.682 0.01 1 1026 96 96 ALA HB H 0.928 0.01 . 1027 96 96 ALA C C 178.4 0.2 1 1028 96 96 ALA CA C 52.472 0.2 1 1029 96 96 ALA CB C 16.478 0.2 1 1030 96 96 ALA N N 121.253 0.2 1 1031 97 97 PHE H H 7.162 0.01 1 1032 97 97 PHE HA H 3.871 0.01 1 1033 97 97 PHE HB2 H 2.949 0.01 2 1034 97 97 PHE HB3 H 2.423 0.01 2 1035 97 97 PHE HD1 H 6.929 0.01 3 1036 97 97 PHE HD2 H 6.929 0.01 3 1037 97 97 PHE HE1 H 7.016 0.01 3 1038 97 97 PHE HE2 H 7.016 0.01 3 1039 97 97 PHE C C 173.9 0.2 1 1040 97 97 PHE CA C 59.94 0.2 1 1041 97 97 PHE CB C 38.436 0.2 1 1042 97 97 PHE N N 115.952 0.2 1 1043 98 98 HIS H H 6.622 0.01 1 1044 98 98 HIS HA H 4.019 0.01 1 1045 98 98 HIS HB2 H 0.622 0.01 2 1046 98 98 HIS HB3 H 1.81 0.01 2 1047 98 98 HIS HD2 H 7.359 0.01 1 1048 98 98 HIS HE1 H 7.891 0.01 1 1049 98 98 HIS CA C 55.448 0.2 1 1050 98 98 HIS CB C 31.596 0.2 1 1051 98 98 HIS N N 117.287 0.2 1 1052 99 99 PRO HA H 4.083 0.01 1 1053 99 99 PRO HB2 H 2.099 0.01 2 1054 99 99 PRO HB3 H 1.77 0.01 2 1055 99 99 PRO HD2 H 3.068 0.01 2 1056 99 99 PRO HD3 H 1.726 0.01 2 1057 99 99 PRO HG2 H 1.617 0.01 2 1058 99 99 PRO HG3 H 1.508 0.01 2 1059 99 99 PRO C C 176 0.2 1 1060 99 99 PRO CA C 63.646 0.2 1 1061 99 99 PRO CB C 30.828 0.2 1 1062 99 99 PRO CD C 49.72 0.2 1 1063 99 99 PRO CG C 25.998 0.2 1 1064 100 100 SER H H 10.172 0.01 1 1065 100 100 SER HA H 4.384 0.01 1 1066 100 100 SER HB2 H 4.064 0.01 2 1067 100 100 SER HB3 H 4.064 0.01 2 1068 100 100 SER C C 175.6 0.2 1 1069 100 100 SER CA C 59.014 0.2 1 1070 100 100 SER CB C 63.969 0.2 1 1071 100 100 SER N N 116.84 0.2 1 1072 101 101 PHE H H 8.097 0.01 1 1073 101 101 PHE HA H 4.305 0.01 1 1074 101 101 PHE HB2 H 3.371 0.01 2 1075 101 101 PHE HB3 H 2.556 0.01 2 1076 101 101 PHE HD1 H 6.95 0.01 3 1077 101 101 PHE HD2 H 6.95 0.01 3 1078 101 101 PHE C C 172.4 0.2 1 1079 101 101 PHE CA C 54.402 0.2 1 1080 101 101 PHE CB C 36.62 0.2 1 1081 101 101 PHE N N 124.894 0.2 1 1082 102 102 LEU H H 7.562 0.01 1 1083 102 102 LEU HA H 4.676 0.01 1 1084 102 102 LEU HB2 H 1.521 0.01 2 1085 102 102 LEU HB3 H 1.384 0.01 2 1086 102 102 LEU HD1 H 0.818 0.01 . 1087 102 102 LEU HD2 H 0.824 0.01 . 1088 102 102 LEU HG H 1.411 0.01 1 1089 102 102 LEU C C 173.9 0.2 1 1090 102 102 LEU CA C 52.692 0.2 1 1091 102 102 LEU CB C 45.458 0.2 1 1092 102 102 LEU CD1 C 24.395 0.2 2 1093 102 102 LEU CD2 C 23.265 0.2 2 1094 102 102 LEU CG C 26.172 0.2 1 1095 102 102 LEU N N 119.394 0.2 1 1096 103 103 GLY H H 9.563 0.01 1 1097 103 103 GLY HA2 H 5.742 0.01 2 1098 103 103 GLY HA3 H 3.268 0.01 2 1099 103 103 GLY C C 170.2 0.2 1 1100 103 103 GLY CA C 42.813 0.2 1 1101 103 103 GLY N N 112.057 0.2 1 1102 104 104 LEU H H 8.761 0.01 1 1103 104 104 LEU HA H 4.945 0.01 1 1104 104 104 LEU HB2 H 1.156 0.01 2 1105 104 104 LEU HB3 H 1.156 0.01 2 1106 104 104 LEU HD1 H 0.721 0.01 . 1107 104 104 LEU HD2 H 0.552 0.01 . 1108 104 104 LEU HG H 1.229 0.01 1 1109 104 104 LEU C C 175 0.2 1 1110 104 104 LEU CA C 51.19 0.2 1 1111 104 104 LEU CB C 45.96 0.2 1 1112 104 104 LEU CD1 C 22.772 0.2 2 1113 104 104 LEU CD2 C 27.186 0.2 2 1114 104 104 LEU CG C 25.977 0.2 1 1115 104 104 LEU N N 118.811 0.2 1 1116 105 105 SER H H 8.315 0.01 1 1117 105 105 SER HA H 4.06 0.01 1 1118 105 105 SER HB2 H 3.631 0.01 2 1119 105 105 SER HB3 H 3.266 0.01 2 1120 105 105 SER HG H 5.326 0.01 1 1121 105 105 SER C C 171.6 0.2 1 1122 105 105 SER CA C 54.899 0.2 1 1123 105 105 SER CB C 63.287 0.2 1 1124 105 105 SER N N 112.068 0.2 1 1125 106 106 GLY H H 8.431 0.01 1 1126 106 106 GLY HA2 H 4.284 0.01 2 1127 106 106 GLY HA3 H 3.808 0.01 2 1128 106 106 GLY C C 171.1 0.2 1 1129 106 106 GLY CA C 43.914 0.2 1 1130 106 106 GLY N N 107.421 0.2 1 1131 107 107 SER H H 8.625 0.01 1 1132 107 107 SER HA H 4.662 0.01 1 1133 107 107 SER HB2 H 4.287 0.01 2 1134 107 107 SER HB3 H 3.954 0.01 2 1135 107 107 SER CA C 55.774 0.2 1 1136 107 107 SER CB C 61.724 0.2 1 1137 107 107 SER N N 116.874 0.2 1 1138 108 108 PRO HA H 3.992 0.01 1 1139 108 108 PRO HB2 H 2.241 0.01 2 1140 108 108 PRO HB3 H 1.866 0.01 2 1141 108 108 PRO HD2 H 3.809 0.01 2 1142 108 108 PRO HD3 H 3.809 0.01 2 1143 108 108 PRO HG2 H 2.201 0.01 2 1144 108 108 PRO HG3 H 1.73 0.01 2 1145 108 108 PRO C C 178.8 0.2 1 1146 108 108 PRO CA C 65.243 0.2 1 1147 108 108 PRO CB C 30.638 0.2 1 1148 108 108 PRO CD C 48.908 0.2 1 1149 108 108 PRO CG C 27.603 0.2 1 1150 109 109 GLU H H 8.791 0.01 1 1151 109 109 GLU HA H 3.957 0.01 1 1152 109 109 GLU HB2 H 1.951 0.01 2 1153 109 109 GLU HB3 H 1.851 0.01 2 1154 109 109 GLU HG2 H 2.342 0.01 2 1155 109 109 GLU HG3 H 2.174 0.01 2 1156 109 109 GLU C C 177.3 0.2 1 1157 109 109 GLU CA C 59.114 0.2 1 1158 109 109 GLU CB C 27.885 0.2 1 1159 109 109 GLU CG C 35.528 0.2 1 1160 109 109 GLU N N 116.714 0.2 1 1161 110 110 ALA H H 7.986 0.01 1 1162 110 110 ALA HA H 4.203 0.01 1 1163 110 110 ALA HB H 1.51 0.01 . 1164 110 110 ALA C C 180.8 0.2 1 1165 110 110 ALA CA C 54.357 0.2 1 1166 110 110 ALA CB C 18.116 0.2 1 1167 110 110 ALA N N 125.395 0.2 1 1168 111 111 VAL H H 8.223 0.01 1 1169 111 111 VAL HA H 3.237 0.01 1 1170 111 111 VAL HB H 1.767 0.01 1 1171 111 111 VAL HG1 H 0.612 0.01 . 1172 111 111 VAL HG2 H 0.68 0.01 . 1173 111 111 VAL C C 175.9 0.2 1 1174 111 111 VAL CA C 66.709 0.2 1 1175 111 111 VAL CB C 30.869 0.2 1 1176 111 111 VAL CG1 C 22.051 0.2 2 1177 111 111 VAL CG2 C 20.233 0.2 2 1178 111 111 VAL N N 120.133 0.2 1 1179 112 112 ARG H H 7.677 0.01 1 1180 112 112 ARG HA H 4.216 0.01 1 1181 112 112 ARG HB2 H 1.837 0.01 2 1182 112 112 ARG HB3 H 1.837 0.01 2 1183 112 112 ARG HD2 H 3.054 0.01 2 1184 112 112 ARG HD3 H 3.054 0.01 2 1185 112 112 ARG HG2 H 1.599 0.01 2 1186 112 112 ARG HG3 H 1.505 0.01 2 1187 112 112 ARG C C 178.2 0.2 1 1188 112 112 ARG CA C 58.703 0.2 1 1189 112 112 ARG CB C 28.701 0.2 1 1190 112 112 ARG CD C 42.248 0.2 1 1191 112 112 ARG CG C 25.497 0.2 1 1192 112 112 ARG N N 119.954 0.2 1 1193 113 113 GLU H H 7.72 0.01 1 1194 113 113 GLU HA H 3.943 0.01 1 1195 113 113 GLU HB2 H 2.045 0.01 2 1196 113 113 GLU HB3 H 2.045 0.01 2 1197 113 113 GLU HG2 H 2.331 0.01 2 1198 113 113 GLU HG3 H 2.209 0.01 2 1199 113 113 GLU C C 178.1 0.2 1 1200 113 113 GLU CA C 58.915 0.2 1 1201 113 113 GLU CB C 29.068 0.2 1 1202 113 113 GLU CG C 35.478 0.2 1 1203 113 113 GLU N N 118.546 0.2 1 1204 114 114 ALA H H 7.773 0.01 1 1205 114 114 ALA HA H 4.358 0.01 1 1206 114 114 ALA HB H 1.29 0.01 . 1207 114 114 ALA C C 178 0.2 1 1208 114 114 ALA CA C 54.565 0.2 1 1209 114 114 ALA CB C 17.768 0.2 1 1210 114 114 ALA N N 121.982 0.2 1 1211 115 115 ALA H H 8.824 0.01 1 1212 115 115 ALA HA H 3.326 0.01 1 1213 115 115 ALA HB H 1.344 0.01 . 1214 115 115 ALA C C 180 0.2 1 1215 115 115 ALA CA C 54.459 0.2 1 1216 115 115 ALA CB C 17.222 0.2 1 1217 115 115 ALA N N 118.539 0.2 1 1218 116 116 GLN H H 8.675 0.01 1 1219 116 116 GLN HA H 3.896 0.01 1 1220 116 116 GLN HB2 H 2.209 0.01 2 1221 116 116 GLN HB3 H 2.054 0.01 2 1222 116 116 GLN HE21 H 7.406 0.01 2 1223 116 116 GLN HE22 H 6.742 0.01 2 1224 116 116 GLN HG2 H 2.443 0.01 2 1225 116 116 GLN HG3 H 2.313 0.01 2 1226 116 116 GLN C C 179 0.2 1 1227 116 116 GLN CA C 58.486 0.2 1 1228 116 116 GLN CB C 27.061 0.2 1 1229 116 116 GLN CG C 33.498 0.2 1 1230 116 116 GLN N N 118.826 0.2 1 1231 116 116 GLN NE2 N 111.39 0.2 1 1232 117 117 THR H H 7.942 0.01 1 1233 117 117 THR HA H 3.663 0.01 1 1234 117 117 THR HB H 4.575 0.01 1 1235 117 117 THR HG2 H 0.895 0.01 . 1236 117 117 THR C C 173.5 0.2 1 1237 117 117 THR CA C 65.862 0.2 1 1238 117 117 THR CB C 67.68 0.2 1 1239 117 117 THR CG2 C 20.992 0.2 1 1240 117 117 THR N N 119.069 0.2 1 1241 118 118 PHE H H 7.013 0.01 1 1242 118 118 PHE HA H 3.622 0.01 1 1243 118 118 PHE HB2 H 2.066 0.01 2 1244 118 118 PHE HB3 H 1.852 0.01 2 1245 118 118 PHE HD1 H 6.984 0.01 3 1246 118 118 PHE HD2 H 6.984 0.01 3 1247 118 118 PHE HE1 H 6.889 0.01 3 1248 118 118 PHE HE2 H 6.889 0.01 3 1249 118 118 PHE HZ H 6.669 0.01 1 1250 118 118 PHE C C 173.4 0.2 1 1251 118 118 PHE CA C 58.535 0.2 1 1252 118 118 PHE CB C 39.151 0.2 1 1253 118 118 PHE N N 116.402 0.2 1 1254 119 119 GLY H H 7.658 0.01 1 1255 119 119 GLY HA2 H 3.645 0.01 2 1256 119 119 GLY HA3 H 3.814 0.01 2 1257 119 119 GLY C C 173.6 0.2 1 1258 119 119 GLY CA C 45.648 0.2 1 1259 119 119 GLY N N 108.868 0.2 1 1260 120 120 VAL H H 7.928 0.01 1 1261 120 120 VAL HA H 3.74 0.01 1 1262 120 120 VAL HB H 1.292 0.01 1 1263 120 120 VAL HG1 H 0.209 0.01 . 1264 120 120 VAL HG2 H 0.547 0.01 . 1265 120 120 VAL C C 173.7 0.2 1 1266 120 120 VAL CA C 61.548 0.2 1 1267 120 120 VAL CB C 31.589 0.2 1 1268 120 120 VAL CG1 C 21.547 0.2 2 1269 120 120 VAL CG2 C 19.029 0.2 2 1270 120 120 VAL N N 122.062 0.2 1 1271 121 121 PHE H H 8.614 0.01 1 1272 121 121 PHE HA H 4.591 0.01 1 1273 121 121 PHE HB2 H 2.769 0.01 2 1274 121 121 PHE HB3 H 2.923 0.01 2 1275 121 121 PHE HD1 H 7.031 0.01 3 1276 121 121 PHE HD2 H 7.031 0.01 3 1277 121 121 PHE HE1 H 7.095 0.01 3 1278 121 121 PHE HE2 H 7.095 0.01 3 1279 121 121 PHE HZ H 7.04 0.01 1 1280 121 121 PHE C C 174 0.2 1 1281 121 121 PHE CA C 55.078 0.2 1 1282 121 121 PHE CB C 40.215 0.2 1 1283 121 121 PHE N N 128.98 0.2 1 1284 122 122 TYR H H 7.178 0.01 1 1285 122 122 TYR HA H 5.402 0.01 1 1286 122 122 TYR HB2 H 2.931 0.01 2 1287 122 122 TYR HB3 H 2.306 0.01 2 1288 122 122 TYR HD1 H 6.5 0.01 3 1289 122 122 TYR HD2 H 6.5 0.01 3 1290 122 122 TYR HE1 H 6.433 0.01 3 1291 122 122 TYR HE2 H 6.433 0.01 3 1292 122 122 TYR C C 172.8 0.2 1 1293 122 122 TYR CA C 55.334 0.2 1 1294 122 122 TYR CB C 39.473 0.2 1 1295 122 122 TYR N N 118.13 0.2 1 1296 123 123 GLN H H 8.325 0.01 1 1297 123 123 GLN HA H 4.373 0.01 1 1298 123 123 GLN HB2 H 1.929 0.01 2 1299 123 123 GLN HB3 H 1.838 0.01 2 1300 123 123 GLN HE21 H 7.675 0.01 2 1301 123 123 GLN HE22 H 6.74 0.01 2 1302 123 123 GLN HG2 H 2.125 0.01 2 1303 123 123 GLN HG3 H 2.125 0.01 2 1304 123 123 GLN C C 173.2 0.2 1 1305 123 123 GLN CA C 53.59 0.2 1 1306 123 123 GLN CB C 30.765 0.2 1 1307 123 123 GLN CG C 31.688 0.2 1 1308 123 123 GLN N N 116.54 0.2 1 1309 123 123 GLN NE2 N 111.716 0.2 1 1310 124 124 LYS H H 8.695 0.01 1 1311 124 124 LYS HA H 4.507 0.01 1 1312 124 124 LYS HB2 H 1.463 0.01 2 1313 124 124 LYS HB3 H 1.215 0.01 2 1314 124 124 LYS HG2 H 1.501 0.01 2 1315 124 124 LYS HG3 H 1.501 0.01 2 1316 124 124 LYS C C 175.3 0.2 1 1317 124 124 LYS CA C 57.037 0.2 1 1318 124 124 LYS CB C 32.6 0.2 1 1319 124 124 LYS CD C 28.394 0.2 1 1320 124 124 LYS CE C 40.639 0.2 1 1321 124 124 LYS CG C 25.102 0.2 1 1322 124 124 LYS N N 123.463 0.2 1 1323 125 125 SER H H 8.874 0.01 1 1324 125 125 SER HA H 4.541 0.01 1 1325 125 125 SER HB2 H 3.744 0.01 2 1326 125 125 SER HB3 H 3.471 0.01 2 1327 125 125 SER C C 171.7 0.2 1 1328 125 125 SER CA C 55.94 0.2 1 1329 125 125 SER CB C 65.304 0.2 1 1330 125 125 SER N N 118.357 0.2 1 1331 126 126 GLN H H 8.779 0.01 1 1332 126 126 GLN HA H 3.779 0.01 1 1333 126 126 GLN HB2 H 2.084 0.01 2 1334 126 126 GLN HB3 H 1.86 0.01 2 1335 126 126 GLN HE21 H 6.819 0.01 2 1336 126 126 GLN HE22 H 7.579 0.01 2 1337 126 126 GLN HG2 H 2.214 0.01 2 1338 126 126 GLN HG3 H 2.214 0.01 2 1339 126 126 GLN C C 174.5 0.2 1 1340 126 126 GLN CA C 55.539 0.2 1 1341 126 126 GLN CB C 26.185 0.2 1 1342 126 126 GLN CG C 33.701 0.2 1 1343 126 126 GLN N N 118.273 0.2 1 1344 126 126 GLN NE2 N 112.744 0.2 1 1345 127 127 TYR H H 8.271 0.01 1 1346 127 127 TYR HA H 4.471 0.01 1 1347 127 127 TYR HB2 H 2.916 0.01 2 1348 127 127 TYR HB3 H 2.577 0.01 2 1349 127 127 TYR HD1 H 6.815 0.01 3 1350 127 127 TYR HD2 H 6.815 0.01 3 1351 127 127 TYR C C 176.2 0.2 1 1352 127 127 TYR CA C 58.822 0.2 1 1353 127 127 TYR CB C 37.873 0.2 1 1354 127 127 TYR N N 118.558 0.2 1 1355 128 128 ARG H H 8.633 0.01 1 1356 128 128 ARG HA H 4.392 0.01 1 1357 128 128 ARG HB2 H 1.768 0.01 2 1358 128 128 ARG HB3 H 1.466 0.01 2 1359 128 128 ARG HD2 H 3.024 0.01 2 1360 128 128 ARG HD3 H 3.024 0.01 2 1361 128 128 ARG HG2 H 1.542 0.01 2 1362 128 128 ARG HG3 H 1.477 0.01 2 1363 128 128 ARG C C 174.9 0.2 1 1364 128 128 ARG CA C 54.895 0.2 1 1365 128 128 ARG CB C 30.529 0.2 1 1366 128 128 ARG CD C 42.345 0.2 1 1367 128 128 ARG CG C 26.448 0.2 1 1368 128 128 ARG N N 127.22 0.2 1 1369 129 129 GLY H H 7.237 0.01 1 1370 129 129 GLY HA2 H 3.992 0.01 2 1371 129 129 GLY HA3 H 3.739 0.01 2 1372 129 129 GLY CA C 43.923 0.2 1 1373 129 129 GLY N N 108.685 0.2 1 1374 130 130 PRO HA H 4.349 0.01 1 1375 130 130 PRO HB2 H 2.233 0.01 2 1376 130 130 PRO HB3 H 1.85 0.01 2 1377 130 130 PRO HD2 H 3.504 0.01 2 1378 130 130 PRO HD3 H 3.504 0.01 2 1379 130 130 PRO HG2 H 2.025 0.01 2 1380 130 130 PRO HG3 H 1.913 0.01 2 1381 130 130 PRO C C 177.5 0.2 1 1382 130 130 PRO CA C 63.48 0.2 1 1383 130 130 PRO CB C 30.474 0.2 1 1384 130 130 PRO CD C 48.351 0.2 1 1385 130 130 PRO CG C 27.014 0.2 1 1386 131 131 GLY H H 8.92 0.01 1 1387 131 131 GLY HA2 H 3.895 0.01 2 1388 131 131 GLY HA3 H 3.773 0.01 2 1389 131 131 GLY C C 172.9 0.2 1 1390 131 131 GLY CA C 44.703 0.2 1 1391 131 131 GLY N N 109.529 0.2 1 1392 132 132 GLU H H 8.146 0.01 1 1393 132 132 GLU HA H 4.356 0.01 1 1394 132 132 GLU HB2 H 1.675 0.01 2 1395 132 132 GLU HB3 H 1.486 0.01 2 1396 132 132 GLU HG2 H 1.957 0.01 2 1397 132 132 GLU HG3 H 1.889 0.01 2 1398 132 132 GLU C C 171.3 0.2 1 1399 132 132 GLU CA C 54.714 0.2 1 1400 132 132 GLU CB C 30.112 0.2 1 1401 132 132 GLU CG C 34.681 0.2 1 1402 132 132 GLU N N 123.565 0.2 1 1403 133 133 TYR H H 6.808 0.01 1 1404 133 133 TYR HA H 4.796 0.01 1 1405 133 133 TYR HB2 H 3.086 0.01 2 1406 133 133 TYR HB3 H 3.034 0.01 2 1407 133 133 TYR HD1 H 6.717 0.01 3 1408 133 133 TYR HD2 H 6.717 0.01 3 1409 133 133 TYR HE1 H 7.423 0.01 3 1410 133 133 TYR HE2 H 7.423 0.01 3 1411 133 133 TYR C C 172.7 0.2 1 1412 133 133 TYR CA C 55.252 0.2 1 1413 133 133 TYR CB C 37.19 0.2 1 1414 133 133 TYR N N 118.108 0.2 1 1415 134 134 LEU H H 8.64 0.01 1 1416 134 134 LEU HA H 4.505 0.01 1 1417 134 134 LEU HB2 H 1.578 0.01 2 1418 134 134 LEU HB3 H 1.578 0.01 2 1419 134 134 LEU HD1 H 0.896 0.01 . 1420 134 134 LEU HD2 H 1.059 0.01 . 1421 134 134 LEU HG H 1.642 0.01 1 1422 134 134 LEU C C 174.2 0.2 1 1423 134 134 LEU CA C 52.214 0.2 1 1424 134 134 LEU CB C 42.823 0.2 1 1425 134 134 LEU CD1 C 24.733 0.2 2 1426 134 134 LEU CD2 C 22.165 0.2 2 1427 134 134 LEU CG C 26.512 0.2 1 1428 134 134 LEU N N 119.666 0.2 1 1429 135 135 VAL H H 5.712 0.01 1 1430 135 135 VAL HA H 4.27 0.01 1 1431 135 135 VAL HB H 0.61 0.01 1 1432 135 135 VAL HG1 H 0.491 0.01 . 1433 135 135 VAL HG2 H 0.13 0.01 . 1434 135 135 VAL C C 173.9 0.2 1 1435 135 135 VAL CA C 60.316 0.2 1 1436 135 135 VAL CB C 33.378 0.2 1 1437 135 135 VAL CG1 C 20.913 0.2 2 1438 135 135 VAL CG2 C 20.44 0.2 2 1439 135 135 VAL N N 118.406 0.2 1 1440 136 136 ASP H H 8.838 0.01 1 1441 136 136 ASP HA H 4.876 0.01 1 1442 136 136 ASP HB2 H 2.694 0.01 2 1443 136 136 ASP HB3 H 2.509 0.01 2 1444 136 136 ASP C C 174.5 0.2 1 1445 136 136 ASP CA C 52.455 0.2 1 1446 136 136 ASP CB C 40.931 0.2 1 1447 136 136 ASP N N 128.677 0.2 1 1448 137 137 HIS H H 7.858 0.01 1 1449 137 137 HIS HA H 5.52 0.01 1 1450 137 137 HIS HB2 H 2.904 0.01 2 1451 137 137 HIS HB3 H 2.766 0.01 2 1452 137 137 HIS HD2 H 7.121 0.01 1 1453 137 137 HIS C C 173.6 0.2 1 1454 137 137 HIS CA C 53.108 0.2 1 1455 137 137 HIS CB C 32.816 0.2 1 1456 137 137 HIS N N 117.434 0.2 1 1457 138 138 THR H H 8.253 0.01 1 1458 138 138 THR HA H 4.032 0.01 1 1459 138 138 THR HB H 4.102 0.01 1 1460 138 138 THR HG2 H 1.569 0.01 . 1461 138 138 THR C C 174.2 0.2 1 1462 138 138 THR CA C 64.152 0.2 1 1463 138 138 THR CB C 69.408 0.2 1 1464 138 138 THR CG2 C 21.647 0.2 1 1465 138 138 THR N N 117.592 0.2 1 1466 139 139 ALA H H 9.126 0.01 1 1467 139 139 ALA HA H 4.94 0.01 1 1468 139 139 ALA HB H 1.501 0.01 . 1469 139 139 ALA C C 173.5 0.2 1 1470 139 139 ALA CA C 50.393 0.2 1 1471 139 139 ALA CB C 18.571 0.2 1 1472 139 139 ALA N N 131.375 0.2 1 1473 140 140 THR H H 6.901 0.01 1 1474 140 140 THR HA H 3.951 0.01 1 1475 140 140 THR HB H 3.197 0.01 1 1476 140 140 THR HG2 H 0.396 0.01 . 1477 140 140 THR C C 171.1 0.2 1 1478 140 140 THR CA C 61.969 0.2 1 1479 140 140 THR CB C 69.21 0.2 1 1480 140 140 THR CG2 C 22.718 0.2 1 1481 140 140 THR N N 115.189 0.2 1 1482 141 141 THR H H 8.652 0.01 1 1483 141 141 THR HA H 4.963 0.01 1 1484 141 141 THR HB H 3.96 0.01 1 1485 141 141 THR HG1 H 5.17 0.01 1 1486 141 141 THR HG2 H 0.959 0.01 . 1487 141 141 THR C C 172.7 0.2 1 1488 141 141 THR CA C 63.043 0.2 1 1489 141 141 THR CB C 68.426 0.2 1 1490 141 141 THR CG2 C 20.901 0.2 1 1491 141 141 THR N N 121.769 0.2 1 1492 142 142 PHE H H 9.641 0.01 1 1493 142 142 PHE HA H 4.632 0.01 1 1494 142 142 PHE HB2 H 2.864 0.01 2 1495 142 142 PHE HB3 H 3.051 0.01 2 1496 142 142 PHE HD1 H 7.268 0.01 3 1497 142 142 PHE HD2 H 7.268 0.01 3 1498 142 142 PHE HE1 H 7.128 0.01 3 1499 142 142 PHE HE2 H 7.128 0.01 3 1500 142 142 PHE C C 173.9 0.2 1 1501 142 142 PHE CA C 56.836 0.2 1 1502 142 142 PHE CB C 40.298 0.2 1 1503 142 142 PHE N N 127.454 0.2 1 1504 143 143 VAL H H 8.785 0.01 1 1505 143 143 VAL HA H 5.238 0.01 1 1506 143 143 VAL HB H 2.002 0.01 1 1507 143 143 VAL HG1 H 0.6 0.01 . 1508 143 143 VAL HG2 H 0.764 0.01 . 1509 143 143 VAL C C 173.9 0.2 1 1510 143 143 VAL CA C 60.578 0.2 1 1511 143 143 VAL CB C 31.216 0.2 1 1512 143 143 VAL CG1 C 20.591 0.2 2 1513 143 143 VAL CG2 C 20.328 0.2 2 1514 143 143 VAL N N 121.082 0.2 1 1515 144 144 VAL H H 9.613 0.01 1 1516 144 144 VAL HA H 4.908 0.01 1 1517 144 144 VAL HB H 1.868 0.01 1 1518 144 144 VAL HG1 H 0.837 0.01 . 1519 144 144 VAL HG2 H 0.642 0.01 . 1520 144 144 VAL C C 173.4 0.2 1 1521 144 144 VAL CA C 59.302 0.2 1 1522 144 144 VAL CB C 33.62 0.2 1 1523 144 144 VAL CG1 C 21.16 0.2 2 1524 144 144 VAL CG2 C 19.776 0.2 2 1525 144 144 VAL N N 130.087 0.2 1 1526 145 145 LYS H H 9.077 0.01 1 1527 145 145 LYS HA H 4.708 0.01 1 1528 145 145 LYS HB2 H 1.714 0.01 2 1529 145 145 LYS HB3 H 1.478 0.01 2 1530 145 145 LYS HD2 H 1.682 0.01 2 1531 145 145 LYS HD3 H 1.572 0.01 2 1532 145 145 LYS HE2 H 2.917 0.01 2 1533 145 145 LYS HE3 H 2.917 0.01 2 1534 145 145 LYS HG2 H 1.143 0.01 2 1535 145 145 LYS HG3 H 1.384 0.01 2 1536 145 145 LYS C C 174.9 0.2 1 1537 145 145 LYS CA C 54.826 0.2 1 1538 145 145 LYS CB C 35.957 0.2 1 1539 145 145 LYS CD C 29.255 0.2 1 1540 145 145 LYS CE C 41.625 0.2 1 1541 145 145 LYS CG C 25.296 0.2 1 1542 145 145 LYS N N 126.425 0.2 1 1543 146 146 GLU H H 9.573 0.01 1 1544 146 146 GLU HA H 4.071 0.01 1 1545 146 146 GLU HB2 H 2.207 0.01 2 1546 146 146 GLU HB3 H 1.901 0.01 2 1547 146 146 GLU HG2 H 2.219 0.01 2 1548 146 146 GLU HG3 H 2.083 0.01 2 1549 146 146 GLU C C 175.6 0.2 1 1550 146 146 GLU CA C 56.578 0.2 1 1551 146 146 GLU CB C 26.666 0.2 1 1552 146 146 GLU CG C 36.371 0.2 1 1553 146 146 GLU N N 130.212 0.2 1 1554 147 147 GLY H H 8.575 0.01 1 1555 147 147 GLY HA2 H 3.927 0.01 2 1556 147 147 GLY HA3 H 3.419 0.01 2 1557 147 147 GLY C C 172.4 0.2 1 1558 147 147 GLY CA C 45.319 0.2 1 1559 147 147 GLY N N 102.292 0.2 1 1560 148 148 ARG H H 7.707 0.01 1 1561 148 148 ARG HA H 5.025 0.01 1 1562 148 148 ARG HB2 H 1.586 0.01 2 1563 148 148 ARG HB3 H 1.078 0.01 2 1564 148 148 ARG HD2 H 2.873 0.01 2 1565 148 148 ARG HD3 H 2.873 0.01 2 1566 148 148 ARG HG2 H 1.061 0.01 2 1567 148 148 ARG HG3 H 1.516 0.01 2 1568 148 148 ARG C C 173.5 0.2 1 1569 148 148 ARG CA C 52.634 0.2 1 1570 148 148 ARG CB C 32.223 0.2 1 1571 148 148 ARG CD C 42.854 0.2 1 1572 148 148 ARG CG C 26.585 0.2 1 1573 148 148 ARG N N 116.991 0.2 1 1574 149 149 LEU H H 8.736 0.01 1 1575 149 149 LEU HA H 4.476 0.01 1 1576 149 149 LEU HB2 H 1.162 0.01 2 1577 149 149 LEU HB3 H 1.88 0.01 2 1578 149 149 LEU HD1 H 0.959 0.01 . 1579 149 149 LEU HD2 H 1.299 0.01 . 1580 149 149 LEU HG H 1.556 0.01 1 1581 149 149 LEU C C 174.5 0.2 1 1582 149 149 LEU CA C 54.834 0.2 1 1583 149 149 LEU CB C 41.808 0.2 1 1584 149 149 LEU CD1 C 25.35 0.2 2 1585 149 149 LEU CD2 C 24.69 0.2 2 1586 149 149 LEU CG C 26.485 0.2 1 1587 149 149 LEU N N 125.536 0.2 1 1588 150 150 VAL H H 8.583 0.01 1 1589 150 150 VAL HA H 4.572 0.01 1 1590 150 150 VAL HB H 1.959 0.01 1 1591 150 150 VAL HG1 H 0.834 0.01 . 1592 150 150 VAL HG2 H 0.738 0.01 . 1593 150 150 VAL C C 175.1 0.2 1 1594 150 150 VAL CA C 61.302 0.2 1 1595 150 150 VAL CB C 34.052 0.2 1 1596 150 150 VAL CG1 C 21.021 0.2 2 1597 150 150 VAL CG2 C 18.568 0.2 2 1598 150 150 VAL N N 117.409 0.2 1 1599 151 151 LEU H H 7.62 0.01 1 1600 151 151 LEU HA H 5.184 0.01 1 1601 151 151 LEU HB2 H 1.09 0.01 2 1602 151 151 LEU HB3 H 1.09 0.01 2 1603 151 151 LEU HD1 H 0.452 0.01 . 1604 151 151 LEU HD2 H 0.389 0.01 . 1605 151 151 LEU HG H 0.973 0.01 1 1606 151 151 LEU C C 172.5 0.2 1 1607 151 151 LEU CA C 53.471 0.2 1 1608 151 151 LEU CB C 47.129 0.2 1 1609 151 151 LEU CD1 C 25.133 0.2 2 1610 151 151 LEU CD2 C 24.332 0.2 2 1611 151 151 LEU CG C 26.193 0.2 1 1612 151 151 LEU N N 122.951 0.2 1 1613 152 152 LEU H H 7.967 0.01 1 1614 152 152 LEU HA H 4.945 0.01 1 1615 152 152 LEU HB2 H 1.343 0.01 2 1616 152 152 LEU HB3 H 1.303 0.01 2 1617 152 152 LEU HD1 H 0.963 0.01 . 1618 152 152 LEU HD2 H 0.742 0.01 . 1619 152 152 LEU HG H 1.465 0.01 1 1620 152 152 LEU C C 175.7 0.2 1 1621 152 152 LEU CA C 53.325 0.2 1 1622 152 152 LEU CB C 44.575 0.2 1 1623 152 152 LEU CD1 C 25.384 0.2 2 1624 152 152 LEU CD2 C 24.2 0.2 2 1625 152 152 LEU CG C 26.038 0.2 1 1626 152 152 LEU N N 119.083 0.2 1 1627 153 153 TYR H H 8.974 0.01 1 1628 153 153 TYR HA H 4.81 0.01 1 1629 153 153 TYR HB2 H 2.847 0.01 2 1630 153 153 TYR HB3 H 2.549 0.01 2 1631 153 153 TYR HD1 H 6.584 0.01 3 1632 153 153 TYR HD2 H 6.584 0.01 3 1633 153 153 TYR HE1 H 6.498 0.01 3 1634 153 153 TYR HE2 H 6.498 0.01 3 1635 153 153 TYR HH H 10.961 0.01 1 1636 153 153 TYR C C 175.4 0.2 1 1637 153 153 TYR CA C 56.581 0.2 1 1638 153 153 TYR CB C 40.889 0.2 1 1639 153 153 TYR N N 117.31 0.2 1 1640 154 154 SER H H 7.936 0.01 1 1641 154 154 SER HA H 4.797 0.01 1 1642 154 154 SER HB2 H 4.22 0.01 2 1643 154 154 SER HB3 H 3.853 0.01 2 1644 154 154 SER CA C 56.204 0.2 1 1645 154 154 SER CB C 61.034 0.2 1 1646 154 154 SER N N 121.068 0.2 1 1647 155 155 PRO HA H 4.367 0.01 1 1648 155 155 PRO HB2 H 2.368 0.01 2 1649 155 155 PRO HB3 H 1.872 0.01 2 1650 155 155 PRO HD2 H 3.567 0.01 2 1651 155 155 PRO HD3 H 3.567 0.01 2 1652 155 155 PRO HG2 H 2.107 0.01 2 1653 155 155 PRO HG3 H 2.145 0.01 2 1654 155 155 PRO C C 177.5 0.2 1 1655 155 155 PRO CA C 65.453 0.2 1 1656 155 155 PRO CB C 30.808 0.2 1 1657 155 155 PRO CD C 49.377 0.2 1 1658 155 155 PRO CG C 27.311 0.2 1 1659 156 156 ASP H H 8.464 0.01 1 1660 156 156 ASP HA H 4.256 0.01 1 1661 156 156 ASP HB2 H 2.595 0.01 2 1662 156 156 ASP HB3 H 2.435 0.01 2 1663 156 156 ASP C C 178.1 0.2 1 1664 156 156 ASP CA C 55.325 0.2 1 1665 156 156 ASP CB C 38.772 0.2 1 1666 156 156 ASP N N 112.17 0.2 1 1667 157 157 LYS H H 7.386 0.01 1 1668 157 157 LYS HA H 4.334 0.01 1 1669 157 157 LYS HB2 H 1.984 0.01 2 1670 157 157 LYS HB3 H 1.685 0.01 2 1671 157 157 LYS HD2 H 0.981 0.01 2 1672 157 157 LYS HD3 H 1.381 0.01 2 1673 157 157 LYS HE2 H 2.554 0.01 2 1674 157 157 LYS HE3 H 2.554 0.01 2 1675 157 157 LYS HG2 H 1.033 0.01 2 1676 157 157 LYS HG3 H 1.457 0.01 2 1677 157 157 LYS C C 177.3 0.2 1 1678 157 157 LYS CA C 58.074 0.2 1 1679 157 157 LYS CB C 32.878 0.2 1 1680 157 157 LYS CD C 28.433 0.2 1 1681 157 157 LYS CE C 41.617 0.2 1 1682 157 157 LYS CG C 25.166 0.2 1 1683 157 157 LYS N N 120.113 0.2 1 1684 158 158 ALA H H 7.788 0.01 1 1685 158 158 ALA HA H 3.333 0.01 1 1686 158 158 ALA HB H 1.049 0.01 . 1687 158 158 ALA C C 175.3 0.2 1 1688 158 158 ALA CA C 53.216 0.2 1 1689 158 158 ALA CB C 15.948 0.2 1 1690 158 158 ALA N N 119.197 0.2 1 1691 159 159 GLU H H 6.595 0.01 1 1692 159 159 GLU HA H 3.735 0.01 1 1693 159 159 GLU HB2 H 2.018 0.01 2 1694 159 159 GLU HB3 H 1.814 0.01 2 1695 159 159 GLU HG2 H 2.252 0.01 2 1696 159 159 GLU HG3 H 2.113 0.01 2 1697 159 159 GLU C C 176.5 0.2 1 1698 159 159 GLU CA C 56.477 0.2 1 1699 159 159 GLU CB C 29.832 0.2 1 1700 159 159 GLU CG C 34.692 0.2 1 1701 159 159 GLU N N 109.724 0.2 1 1702 160 160 ALA H H 7.334 0.01 1 1703 160 160 ALA HA H 4.478 0.01 1 1704 160 160 ALA HB H 1.266 0.01 . 1705 160 160 ALA C C 175.6 0.2 1 1706 160 160 ALA CA C 49.683 0.2 1 1707 160 160 ALA CB C 15.322 0.2 1 1708 160 160 ALA N N 123.425 0.2 1 1709 161 161 THR H H 8.232 0.01 1 1710 161 161 THR HA H 3.634 0.01 1 1711 161 161 THR HB H 3.729 0.01 1 1712 161 161 THR HG2 H 0.889 0.01 . 1713 161 161 THR C C 173.9 0.2 1 1714 161 161 THR CA C 66.428 0.2 1 1715 161 161 THR CB C 69.108 0.2 1 1716 161 161 THR CG2 C 21.629 0.2 1 1717 161 161 THR N N 120.401 0.2 1 1718 162 162 ASP H H 8.613 0.01 1 1719 162 162 ASP HA H 4.096 0.01 1 1720 162 162 ASP HB2 H 2.474 0.01 2 1721 162 162 ASP HB3 H 2.337 0.01 2 1722 162 162 ASP C C 178.4 0.2 1 1723 162 162 ASP CA C 56.923 0.2 1 1724 162 162 ASP CB C 38.547 0.2 1 1725 162 162 ASP N N 116.747 0.2 1 1726 163 163 ARG H H 7.277 0.01 1 1727 163 163 ARG HA H 3.951 0.01 1 1728 163 163 ARG HB2 H 1.223 0.01 2 1729 163 163 ARG HB3 H 1.223 0.01 2 1730 163 163 ARG HD2 H 2.519 0.01 2 1731 163 163 ARG HD3 H 2.519 0.01 2 1732 163 163 ARG HG2 H 1.172 0.01 2 1733 163 163 ARG HG3 H 0.797 0.01 2 1734 163 163 ARG C C 175.2 0.2 1 1735 163 163 ARG CA C 56.484 0.2 1 1736 163 163 ARG CB C 28.536 0.2 1 1737 163 163 ARG CD C 40.615 0.2 1 1738 163 163 ARG CG C 25.115 0.2 1 1739 163 163 ARG N N 118.902 0.2 1 1740 164 164 VAL H H 7.927 0.01 1 1741 164 164 VAL HA H 3.675 0.01 1 1742 164 164 VAL HB H 1.809 0.01 1 1743 164 164 VAL HG1 H 0.429 0.01 . 1744 164 164 VAL HG2 H 0.402 0.01 . 1745 164 164 VAL C C 177.4 0.2 1 1746 164 164 VAL CA C 65.56 0.2 1 1747 164 164 VAL CB C 30.983 0.2 1 1748 164 164 VAL CG1 C 20.959 0.2 2 1749 164 164 VAL CG2 C 18.88 0.2 2 1750 164 164 VAL N N 121.927 0.2 1 1751 165 165 VAL H H 8.495 0.01 1 1752 165 165 VAL HA H 3.237 0.01 1 1753 165 165 VAL HB H 1.935 0.01 1 1754 165 165 VAL HG1 H 0.968 0.01 . 1755 165 165 VAL HG2 H 0.744 0.01 . 1756 165 165 VAL C C 176.6 0.2 1 1757 165 165 VAL CA C 66.669 0.2 1 1758 165 165 VAL CB C 30.952 0.2 1 1759 165 165 VAL CG1 C 24.051 0.2 2 1760 165 165 VAL CG2 C 20.334 0.2 2 1761 165 165 VAL N N 117.514 0.2 1 1762 166 166 ALA H H 7.208 0.01 1 1763 166 166 ALA HA H 3.967 0.01 1 1764 166 166 ALA HB H 1.443 0.01 . 1765 166 166 ALA C C 179.6 0.2 1 1766 166 166 ALA CA C 54.316 0.2 1 1767 166 166 ALA CB C 17.286 0.2 1 1768 166 166 ALA N N 120.219 0.2 1 1769 167 167 ASP H H 7.967 0.01 1 1770 167 167 ASP HA H 4.005 0.01 1 1771 167 167 ASP HB2 H 3.692 0.01 2 1772 167 167 ASP HB3 H 2.641 0.01 2 1773 167 167 ASP C C 177.1 0.2 1 1774 167 167 ASP CA C 56.512 0.2 1 1775 167 167 ASP CB C 39.805 0.2 1 1776 167 167 ASP N N 119.795 0.2 1 1777 168 168 LEU H H 8.51 0.01 1 1778 168 168 LEU HA H 3.85 0.01 1 1779 168 168 LEU HB2 H 1.898 0.01 2 1780 168 168 LEU HB3 H 0.993 0.01 2 1781 168 168 LEU HD1 H 0.722 0.01 . 1782 168 168 LEU HD2 H 0.652 0.01 . 1783 168 168 LEU HG H 2.1 0.01 1 1784 168 168 LEU C C 179.1 0.2 1 1785 168 168 LEU CA C 57.34 0.2 1 1786 168 168 LEU CB C 40.559 0.2 1 1787 168 168 LEU CD1 C 21.657 0.2 2 1788 168 168 LEU CD2 C 25.17 0.2 2 1789 168 168 LEU CG C 25.401 0.2 1 1790 168 168 LEU N N 116.768 0.2 1 1791 169 169 GLN H H 8.24 0.01 1 1792 169 169 GLN HA H 3.8 0.01 1 1793 169 169 GLN HB2 H 1.843 0.01 2 1794 169 169 GLN HB3 H 1.899 0.01 2 1795 169 169 GLN HE21 H 6.814 0.01 2 1796 169 169 GLN HE22 H 6.606 0.01 2 1797 169 169 GLN HG2 H 2.376 0.01 2 1798 169 169 GLN HG3 H 1.857 0.01 2 1799 169 169 GLN C C 177.6 0.2 1 1800 169 169 GLN CA C 58.558 0.2 1 1801 169 169 GLN CB C 28.114 0.2 1 1802 169 169 GLN CG C 35.15 0.2 1 1803 169 169 GLN N N 114.459 0.2 1 1804 169 169 GLN NE2 N 109.389 0.2 1 1805 170 170 ALA H H 7.265 0.01 1 1806 170 170 ALA HA H 3.998 0.01 1 1807 170 170 ALA HB H 0.843 0.01 . 1808 170 170 ALA C C 177.8 0.2 1 1809 170 170 ALA CA C 52.877 0.2 1 1810 170 170 ALA CB C 17.277 0.2 1 1811 170 170 ALA N N 120.357 0.2 1 1812 171 171 LEU H H 7.464 0.01 1 1813 171 171 LEU HA H 4.347 0.01 1 1814 171 171 LEU HB2 H 2.019 0.01 2 1815 171 171 LEU HB3 H 1.451 0.01 2 1816 171 171 LEU HD1 H 0.694 0.01 . 1817 171 171 LEU HD2 H 0.743 0.01 . 1818 171 171 LEU HG H 2.067 0.01 1 1819 171 171 LEU C C 175.3 0.2 1 1820 171 171 LEU CA C 54.114 0.2 1 1821 171 171 LEU CB C 43.2 0.2 1 1822 171 171 LEU CD1 C 25.944 0.2 2 1823 171 171 LEU CD2 C 22.356 0.2 2 1824 171 171 LEU CG C 25.37 0.2 1 1825 171 171 LEU N N 118.183 0.2 1 1826 172 172 LEU H H 6.985 0.01 1 1827 172 172 LEU HA H 3.979 0.01 1 1828 172 172 LEU HB2 H 1.443 0.01 2 1829 172 172 LEU HB3 H 1.612 0.01 2 1830 172 172 LEU HD1 H 0.713 0.01 . 1831 172 172 LEU HD2 H 0.682 0.01 . 1832 172 172 LEU HG H 1.791 0.01 1 1833 172 172 LEU C C 175.3 0.2 1 1834 172 172 LEU CA C 55.933 0.2 1 1835 172 172 LEU CB C 42.588 0.2 1 1836 172 172 LEU CD1 C 25.097 0.2 2 1837 172 172 LEU CD2 C 22.553 0.2 2 1838 172 172 LEU CG C 25.474 0.2 1 1839 172 172 LEU N N 125.597 0.2 1 stop_ save_