data_17832 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments for the N-terminal dimeric region of budding yeast histone chaperone Rtt106 ; _BMRB_accession_number 17832 _BMRB_flat_file_name bmr17832.str _Entry_type original _Submission_date 2011-08-04 _Accession_date 2011-08-04 _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 Hu Q. . . 2 Cui G. . . 3 Mer G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 381 "13C chemical shifts" 286 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-28 update BMRB 'update entry citation' 2012-01-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for recognition of H3K56-acetylated histone H3-H4 by the chaperone Rtt106' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22307274 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Su Dan . . 2 Hu Qi . . 3 Li Qing . . 4 Thompson James R. . 5 Cui Gaofeng . . 6 Fazly Ahmed . . 7 Davies Brian A. . 8 Botuyan Maria V. . 9 Zhang Zhiguo . . 10 Mer Georges . . stop_ _Journal_abbreviation Nature _Journal_volume 483 _Journal_issue 7387 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 104 _Page_last 107 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HISTONE_CHAPERONE_RTT106 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HISTONE CHAPERONE RTT106_1' $HISTONE_CHAPERONE_RTT106 'HISTONE CHAPERONE RTT106_2' $HISTONE_CHAPERONE_RTT106 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_HISTONE_CHAPERONE_RTT106 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HISTONE_CHAPERONE_RTT106 _Molecular_mass 8129.245 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GHMMSKLFLDELPESLSRKI GTVVRVLPSSLEIFEELYKY ALNENSNDRSEHHKKPRIDD SSDLLKTDEI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 HIS 3 0 MET 4 1 MET 5 2 SER 6 3 LYS 7 4 LEU 8 5 PHE 9 6 LEU 10 7 ASP 11 8 GLU 12 9 LEU 13 10 PRO 14 11 GLU 15 12 SER 16 13 LEU 17 14 SER 18 15 ARG 19 16 LYS 20 17 ILE 21 18 GLY 22 19 THR 23 20 VAL 24 21 VAL 25 22 ARG 26 23 VAL 27 24 LEU 28 25 PRO 29 26 SER 30 27 SER 31 28 LEU 32 29 GLU 33 30 ILE 34 31 PHE 35 32 GLU 36 33 GLU 37 34 LEU 38 35 TYR 39 36 LYS 40 37 TYR 41 38 ALA 42 39 LEU 43 40 ASN 44 41 GLU 45 42 ASN 46 43 SER 47 44 ASN 48 45 ASP 49 46 ARG 50 47 SER 51 48 GLU 52 49 HIS 53 50 HIS 54 51 LYS 55 52 LYS 56 53 PRO 57 54 ARG 58 55 ILE 59 56 ASP 60 57 ASP 61 58 SER 62 59 SER 63 60 ASP 64 61 LEU 65 62 LEU 66 63 LYS 67 64 THR 68 65 ASP 69 66 GLU 70 67 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 2LH0 "Nmr Structure Of The Histone-Interacting N-Terminal Homodimeric Region Of Rtt106" 100.00 70 100.00 100.00 3.99e-41 DBJ GAA25899 "K7_Rtt106p [Saccharomyces cerevisiae Kyokai no. 7]" 95.71 455 100.00 100.00 1.65e-35 GB AJT01944 "Rtt106p [Saccharomyces cerevisiae YJM193]" 95.71 455 97.01 97.01 2.49e-33 GB AJT02319 "Rtt106p [Saccharomyces cerevisiae YJM195]" 95.71 455 100.00 100.00 1.58e-35 GB AJT04929 "Rtt106p [Saccharomyces cerevisiae YJM428]" 95.71 455 100.00 100.00 1.49e-35 GB AJT05307 "Rtt106p [Saccharomyces cerevisiae YJM450]" 95.71 455 100.00 100.00 1.49e-35 GB AJT07909 "Rtt106p [Saccharomyces cerevisiae YJM555]" 95.71 455 100.00 100.00 1.49e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $HISTONE_CHAPERONE_RTT106 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'RTT106, YNL206C, N1346' 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 $HISTONE_CHAPERONE_RTT106 'recombinant technology' . ESCHERICHIA COLI 'ROSETTA PLYSS' PTEV 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 $HISTONE_CHAPERONE_RTT106 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 30 mM 'natural abundance' 'Sodium Phosphate' 20 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 $HISTONE_CHAPERONE_RTT106 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 30 mM 'natural abundance' 'Sodium Phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.2 mM MIXTURE OF 15N/13C- LABELED AND UNLABELED PROTEIN' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HISTONE_CHAPERONE_RTT106 0.6 mM '[U-100% 13C; U-100% 15N]' $HISTONE_CHAPERONE_RTT106 0.6 mM 'natural abundance' D2O 100 % 'natural abundance' NaCl 30 mM 'natural abundance' 'Sodium Phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 700 _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 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_1 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_13C-_FILTERED-EDITED_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C- FILTERED-EDITED NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.95 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '2D 1H-13C HSQC' 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 'HISTONE CHAPERONE RTT106_1' _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 0 3 MET C C 173.346 0 1 2 0 3 MET CA C 52.93 0 1 3 0 3 MET CB C 29.966 0 1 4 1 4 MET H H 8.553 0.005 1 5 1 4 MET HA H 4.378 0 1 6 1 4 MET C C 173.585 0 1 7 1 4 MET CA C 52.943 0.012 1 8 1 4 MET CB C 30.112 0.019 1 9 1 4 MET N N 121.822 0.061 1 10 2 5 SER H H 8.337 0.002 1 11 2 5 SER HA H 4.402 0.004 1 12 2 5 SER HB2 H 3.814 0.004 2 13 2 5 SER HB3 H 3.814 0.004 2 14 2 5 SER C C 171.427 0 1 15 2 5 SER CA C 55.92 0.014 1 16 2 5 SER CB C 61.033 0.045 1 17 2 5 SER N N 117.291 0.126 1 18 3 6 LYS H H 8.216 0.005 1 19 3 6 LYS HA H 4.282 0.006 1 20 3 6 LYS HB2 H 1.799 0.007 2 21 3 6 LYS HB3 H 1.679 0.003 2 22 3 6 LYS HG2 H 1.356 0.004 2 23 3 6 LYS HG3 H 1.356 0.004 2 24 3 6 LYS HE2 H 2.899 0.004 2 25 3 6 LYS HE3 H 2.899 0.004 2 26 3 6 LYS C C 173.822 0 1 27 3 6 LYS CA C 53.556 0.077 1 28 3 6 LYS CB C 30.569 0.079 1 29 3 6 LYS CG C 22.237 0.021 1 30 3 6 LYS CD C 26.385 0 1 31 3 6 LYS N N 121.932 0.09 1 32 4 7 LEU H H 8.301 0.008 1 33 4 7 LEU HA H 4.31 0.004 1 34 4 7 LEU HB2 H 1.577 0.005 2 35 4 7 LEU HB3 H 1.577 0.005 2 36 4 7 LEU HG H 1.454 0.005 1 37 4 7 LEU HD1 H 0.874 0.003 2 38 4 7 LEU HD2 H 0.82 0.002 2 39 4 7 LEU C C 176.226 0 1 40 4 7 LEU CA C 52.753 0.068 1 41 4 7 LEU CB C 39.626 0.065 1 42 4 7 LEU CG C 24.751 0.06 1 43 4 7 LEU CD1 C 21.866 0.039 2 44 4 7 LEU CD2 C 21.392 0.038 2 45 4 7 LEU N N 123.131 0.059 1 46 5 8 PHE H H 8.764 0.005 1 47 5 8 PHE HA H 4.313 0.004 1 48 5 8 PHE HB2 H 3.088 0.005 2 49 5 8 PHE HB3 H 2.954 0.006 2 50 5 8 PHE HD1 H 6.926 0.012 3 51 5 8 PHE HD2 H 6.926 0.012 3 52 5 8 PHE HE1 H 6.617 0.009 3 53 5 8 PHE HE2 H 6.617 0.009 3 54 5 8 PHE CA C 56.963 0.045 1 55 5 8 PHE CB C 35.205 0.036 1 56 5 8 PHE N N 122.547 0.158 1 57 6 9 LEU HA H 3.079 0.007 1 58 6 9 LEU HB2 H 1.255 0.003 2 59 6 9 LEU HB3 H 1.126 0.002 2 60 6 9 LEU HG H 0.8 0.01 1 61 6 9 LEU HD1 H 0.579 0.004 2 62 6 9 LEU HD2 H 0.173 0.003 2 63 6 9 LEU C C 175.83 0 1 64 6 9 LEU CA C 54.075 0.044 1 65 6 9 LEU CB C 38.429 0.035 1 66 6 9 LEU CG C 23.852 0.084 1 67 6 9 LEU CD1 C 22.501 0.041 2 68 6 9 LEU CD2 C 20.774 0.019 2 69 7 10 ASP H H 7.488 0.007 1 70 7 10 ASP HA H 4.294 0.005 1 71 7 10 ASP HB2 H 2.667 0.01 2 72 7 10 ASP HB3 H 2.667 0.01 2 73 7 10 ASP C C 174.24 0 1 74 7 10 ASP CA C 53.201 0.039 1 75 7 10 ASP CB C 37.826 0.011 1 76 7 10 ASP N N 116.164 0.07 1 77 8 11 GLU H H 7.496 0.006 1 78 8 11 GLU HA H 4.296 0.005 1 79 8 11 GLU HB2 H 2.267 0.005 2 80 8 11 GLU HB3 H 2.061 0.004 2 81 8 11 GLU HG2 H 2.303 0.01 2 82 8 11 GLU HG3 H 2.251 0.002 2 83 8 11 GLU C C 173.322 0.003 1 84 8 11 GLU CA C 53.231 0.024 1 85 8 11 GLU CB C 27.333 0.04 1 86 8 11 GLU CG C 33.601 0.04 1 87 8 11 GLU N N 116.711 0.099 1 88 9 12 LEU H H 6.803 0.008 1 89 9 12 LEU HA H 4.313 0.006 1 90 9 12 LEU HB2 H 1.393 0.011 2 91 9 12 LEU HB3 H 0.819 0.014 2 92 9 12 LEU HG H 1.546 0.005 1 93 9 12 LEU HD1 H 0.279 0.005 2 94 9 12 LEU HD2 H 0.384 0.009 2 95 9 12 LEU C C 171.541 0 1 96 9 12 LEU CA C 49.264 0.039 1 97 9 12 LEU CB C 38.581 0.05 1 98 9 12 LEU CG C 22.864 0.053 1 99 9 12 LEU CD1 C 24.489 0.037 2 100 9 12 LEU CD2 C 19.612 0.03 2 101 9 12 LEU N N 117.751 0.077 1 102 10 13 PRO HA H 4.311 0.005 1 103 10 13 PRO HB2 H 2.326 0.005 2 104 10 13 PRO HB3 H 1.634 0.006 2 105 10 13 PRO HG2 H 1.86 0.005 2 106 10 13 PRO HG3 H 1.752 0.004 2 107 10 13 PRO HD2 H 3.238 0.007 2 108 10 13 PRO HD3 H 2.655 0.007 2 109 10 13 PRO C C 174.746 0 1 110 10 13 PRO CA C 60.083 0.015 1 111 10 13 PRO CB C 29.131 0.033 1 112 10 13 PRO CG C 25.489 0.055 1 113 10 13 PRO CD C 47.083 0.035 1 114 11 14 GLU H H 8.777 0.006 1 115 11 14 GLU HA H 3.854 0.005 1 116 11 14 GLU HB2 H 1.992 0.003 2 117 11 14 GLU HB3 H 1.87 0.003 2 118 11 14 GLU HG2 H 2.223 0.003 2 119 11 14 GLU HG3 H 2.101 0.002 2 120 11 14 GLU C C 175.18 0 1 121 11 14 GLU CA C 57.035 0.045 1 122 11 14 GLU CB C 26.761 0.057 1 123 11 14 GLU CG C 33.476 0.039 1 124 11 14 GLU N N 125.693 0.045 1 125 12 15 SER H H 8.563 0.004 1 126 12 15 SER HA H 3.884 0.004 1 127 12 15 SER HB2 H 3.76 0.004 2 128 12 15 SER HB3 H 3.76 0.004 2 129 12 15 SER C C 173.687 0 1 130 12 15 SER CA C 58.23 0.087 1 131 12 15 SER CB C 58.977 0.1 1 132 12 15 SER N N 111.734 0.07 1 133 13 16 LEU H H 6.828 0.004 1 134 13 16 LEU HA H 4.081 0.006 1 135 13 16 LEU HB2 H 1.422 0 2 136 13 16 LEU HB3 H 1.386 0.005 2 137 13 16 LEU HG H 1.306 0.006 1 138 13 16 LEU HD1 H 0.609 0.005 2 139 13 16 LEU HD2 H 0.751 0.007 2 140 13 16 LEU C C 175.385 0 1 141 13 16 LEU CA C 54.057 0.063 1 142 13 16 LEU CB C 39.498 0.038 1 143 13 16 LEU CG C 24.327 0.055 1 144 13 16 LEU CD1 C 23.206 0.028 2 145 13 16 LEU CD2 C 19.594 0.021 2 146 13 16 LEU N N 122.925 0.051 1 147 14 17 SER H H 8.266 0.007 1 148 14 17 SER HA H 3.585 0.01 1 149 14 17 SER HB2 H 3.682 0.001 2 150 14 17 SER HB3 H 3.633 0.004 2 151 14 17 SER C C 175.435 0 1 152 14 17 SER CA C 58.835 0.06 1 153 14 17 SER CB C 59.345 0.04 1 154 14 17 SER N N 114.839 0.037 1 155 15 18 ARG H H 8.385 0.004 1 156 15 18 ARG HA H 3.897 0.006 1 157 15 18 ARG HB2 H 1.834 0.005 2 158 15 18 ARG HB3 H 1.707 0 2 159 15 18 ARG HG2 H 1.637 0.011 2 160 15 18 ARG HG3 H 1.465 0.005 2 161 15 18 ARG HD2 H 3.052 0.013 2 162 15 18 ARG HD3 H 3.052 0.013 2 163 15 18 ARG C C 176.749 0 1 164 15 18 ARG CA C 56.827 0.063 1 165 15 18 ARG CB C 27.154 0.066 1 166 15 18 ARG CG C 24.862 0.037 1 167 15 18 ARG CD C 40.591 0.031 1 168 15 18 ARG N N 121.474 0.061 1 169 16 19 LYS H H 7.269 0.004 1 170 16 19 LYS HA H 3.947 0.006 1 171 16 19 LYS HB2 H 1.829 0.01 2 172 16 19 LYS HB3 H 1.658 0.003 2 173 16 19 LYS HG2 H 1.717 0.003 2 174 16 19 LYS HG3 H 1.349 0.001 2 175 16 19 LYS HD2 H 1.583 0.005 2 176 16 19 LYS HD3 H 1.492 0.009 2 177 16 19 LYS HE2 H 2.792 0.005 2 178 16 19 LYS HE3 H 2.792 0.005 2 179 16 19 LYS C C 177.319 0 1 180 16 19 LYS CA C 57.412 0.016 1 181 16 19 LYS CB C 30.432 0.047 1 182 16 19 LYS CG C 23.029 0.029 1 183 16 19 LYS CD C 27.356 0.047 1 184 16 19 LYS CE C 38.986 0.024 1 185 16 19 LYS N N 119.494 0.056 1 186 17 20 ILE H H 7.993 0.005 1 187 17 20 ILE HA H 2.813 0.005 1 188 17 20 ILE HB H 1.249 0.005 1 189 17 20 ILE HG12 H 1.186 0.006 1 190 17 20 ILE HG13 H -0.262 0.01 1 191 17 20 ILE HG2 H -0.18 0.004 1 192 17 20 ILE HD1 H 0.304 0.004 1 193 17 20 ILE C C 175.324 0 1 194 17 20 ILE CA C 63.012 0.021 1 195 17 20 ILE CB C 34.71 0.022 1 196 17 20 ILE CG1 C 26.06 0.04 1 197 17 20 ILE CG2 C 13.364 0.012 1 198 17 20 ILE CD1 C 12.569 0.01 1 199 17 20 ILE N N 120.972 0.059 1 200 18 21 GLY H H 8.259 0.004 1 201 18 21 GLY HA2 H 3.79 0.005 2 202 18 21 GLY HA3 H 3.568 0.009 2 203 18 21 GLY C C 173.161 0 1 204 18 21 GLY CA C 44.45 0.05 1 205 18 21 GLY N N 106.894 0.066 1 206 19 22 THR H H 7.502 0.004 1 207 19 22 THR HA H 3.946 0.006 1 208 19 22 THR HB H 4.175 0.004 1 209 19 22 THR HG2 H 1.263 0.003 1 210 19 22 THR C C 173.081 0 1 211 19 22 THR CA C 62.984 0.037 1 212 19 22 THR CB C 66.403 0.073 1 213 19 22 THR CG2 C 19.082 0.054 1 214 19 22 THR N N 113.696 0.059 1 215 20 23 VAL H H 7.168 0.007 1 216 20 23 VAL HA H 3.649 0.005 1 217 20 23 VAL HB H 2.271 0.006 1 218 20 23 VAL HG1 H 0.939 0.007 2 219 20 23 VAL HG2 H 1.142 0.005 2 220 20 23 VAL C C 174.858 0 1 221 20 23 VAL CA C 62.761 0.037 1 222 20 23 VAL CB C 29.222 0.025 1 223 20 23 VAL CG1 C 20.632 0.025 2 224 20 23 VAL CG2 C 18.403 0.026 2 225 20 23 VAL N N 123.12 0.07 1 226 21 24 VAL H H 8.129 0.005 1 227 21 24 VAL HA H 3.541 0.006 1 228 21 24 VAL HB H 1.977 0.005 1 229 21 24 VAL HG1 H 0.954 0.007 2 230 21 24 VAL HG2 H 1.036 0.004 2 231 21 24 VAL C C 174.41 0 1 232 21 24 VAL CA C 61.966 0.024 1 233 21 24 VAL CB C 29.36 0.046 1 234 21 24 VAL CG1 C 20.68 0.021 2 235 21 24 VAL CG2 C 19.554 0.017 2 236 21 24 VAL N N 119.729 0.056 1 237 22 25 ARG H H 7.633 0.003 1 238 22 25 ARG HA H 3.952 0.005 1 239 22 25 ARG HB2 H 1.848 0.005 2 240 22 25 ARG HB3 H 1.714 0.008 2 241 22 25 ARG HG2 H 1.639 0 2 242 22 25 ARG HG3 H 1.539 0.004 2 243 22 25 ARG HD2 H 3.12 0.004 2 244 22 25 ARG HD3 H 3.12 0.004 2 245 22 25 ARG C C 174.899 0 1 246 22 25 ARG CA C 56.097 0.046 1 247 22 25 ARG CB C 27.473 0.035 1 248 22 25 ARG CG C 24.739 0.142 1 249 22 25 ARG CD C 40.646 0.038 1 250 22 25 ARG N N 116.239 0.074 1 251 23 26 VAL H H 6.886 0.003 1 252 23 26 VAL HA H 3.995 0.005 1 253 23 26 VAL HB H 2.167 0.005 1 254 23 26 VAL HG1 H 0.994 0.002 2 255 23 26 VAL HG2 H 1.048 0.006 2 256 23 26 VAL C C 173.187 0 1 257 23 26 VAL CA C 61.107 0.041 1 258 23 26 VAL CB C 29.977 0.042 1 259 23 26 VAL CG1 C 18.879 0.009 2 260 23 26 VAL CG2 C 18.607 0.02 2 261 23 26 VAL N N 115.006 0.062 1 262 24 27 LEU H H 8.338 0.006 1 263 24 27 LEU HA H 4.93 0.013 1 264 24 27 LEU HB2 H 1.714 0.005 2 265 24 27 LEU HB3 H 1.449 0.007 2 266 24 27 LEU HG H 1.595 0.004 1 267 24 27 LEU HD1 H 0.985 0.003 2 268 24 27 LEU HD2 H 0.964 0.002 2 269 24 27 LEU C C 171.363 0 1 270 24 27 LEU CA C 48.752 0.058 1 271 24 27 LEU CB C 40.669 0.029 1 272 24 27 LEU CG C 24.185 0.041 1 273 24 27 LEU CD1 C 22.854 0.061 2 274 24 27 LEU CD2 C 22.854 0.061 2 275 24 27 LEU N N 120.94 0.075 1 276 25 28 PRO HA H 4.767 0.006 1 277 25 28 PRO HB2 H 2.43 0.007 2 278 25 28 PRO HB3 H 1.999 0.005 2 279 25 28 PRO HG2 H 2.11 0.006 2 280 25 28 PRO HG3 H 2.11 0.006 2 281 25 28 PRO HD2 H 3.874 0.003 2 282 25 28 PRO HD3 H 3.488 0.005 2 283 25 28 PRO C C 176.742 0 1 284 25 28 PRO CA C 63.453 0.023 1 285 25 28 PRO CB C 29.004 0.053 1 286 25 28 PRO CG C 24.53 0.024 1 287 25 28 PRO CD C 47.676 0.036 1 288 26 29 SER H H 8.279 0.006 1 289 26 29 SER HA H 4.422 0.008 1 290 26 29 SER HB2 H 4.027 0.002 2 291 26 29 SER HB3 H 3.906 0.001 2 292 26 29 SER C C 172.811 0 1 293 26 29 SER CA C 57.331 0.069 1 294 26 29 SER CB C 59.552 0.036 1 295 26 29 SER N N 111.726 0.056 1 296 27 30 SER H H 8.642 0.004 1 297 27 30 SER HA H 4.103 0.005 1 298 27 30 SER HB2 H 3.973 0.007 2 299 27 30 SER HB3 H 3.973 0.007 2 300 27 30 SER HG H 4.909 0.007 1 301 27 30 SER C C 174.324 0 1 302 27 30 SER CA C 58.661 0.05 1 303 27 30 SER CB C 61.593 0.042 1 304 27 30 SER N N 116.503 0.067 1 305 28 31 LEU H H 7.634 0.005 1 306 28 31 LEU HA H 4.281 0.005 1 307 28 31 LEU HB2 H 2.153 0.006 2 308 28 31 LEU HB3 H 1.734 0.005 2 309 28 31 LEU HG H 1.865 0.006 1 310 28 31 LEU HD1 H 0.993 0.005 2 311 28 31 LEU HD2 H 1.052 0.003 2 312 28 31 LEU C C 175.385 0 1 313 28 31 LEU CA C 56.992 0.059 1 314 28 31 LEU CB C 38.241 0.034 1 315 28 31 LEU CG C 24.328 0.1 1 316 28 31 LEU CD1 C 23.32 0.148 2 317 28 31 LEU CD2 C 20.716 0.026 2 318 28 31 LEU N N 126.322 0.05 1 319 29 32 GLU H H 8.283 0.007 1 320 29 32 GLU HA H 4.23 0.007 1 321 29 32 GLU HB2 H 2.143 0.002 2 322 29 32 GLU HB3 H 2.065 0.001 2 323 29 32 GLU HG2 H 2.445 0.006 2 324 29 32 GLU HG3 H 2.262 0.007 2 325 29 32 GLU C C 175.711 0 1 326 29 32 GLU CA C 56.205 0.04 1 327 29 32 GLU CB C 26.903 0.048 1 328 29 32 GLU CG C 33.857 0.032 1 329 29 32 GLU N N 114.812 0.051 1 330 30 33 ILE H H 7.477 0.005 1 331 30 33 ILE HA H 3.773 0.006 1 332 30 33 ILE HB H 1.921 0.007 1 333 30 33 ILE HG12 H 1.719 0.005 1 334 30 33 ILE HG13 H 0.867 0.005 1 335 30 33 ILE HG2 H 0.597 0.003 1 336 30 33 ILE HD1 H 0.693 0.01 1 337 30 33 ILE C C 175.177 0 1 338 30 33 ILE CA C 62.116 0.031 1 339 30 33 ILE CB C 35.018 0.043 1 340 30 33 ILE CG1 C 25.979 0.03 1 341 30 33 ILE CG2 C 15.97 0.013 1 342 30 33 ILE CD1 C 10.91 0.017 1 343 30 33 ILE N N 121.972 0.06 1 344 31 34 PHE H H 8.137 0.006 1 345 31 34 PHE HA H 4.208 0.005 1 346 31 34 PHE HB2 H 3.334 0.005 2 347 31 34 PHE HB3 H 3.017 0.006 2 348 31 34 PHE HD1 H 7.119 0.008 3 349 31 34 PHE HD2 H 7.119 0.008 3 350 31 34 PHE HE1 H 6.54 0.005 3 351 31 34 PHE HE2 H 6.54 0.005 3 352 31 34 PHE HZ H 6.301 0.003 1 353 31 34 PHE C C 174.731 0 1 354 31 34 PHE CA C 61.035 0.048 1 355 31 34 PHE CB C 36.224 0.036 1 356 31 34 PHE N N 117.727 0.066 1 357 32 35 GLU H H 8.249 0.005 1 358 32 35 GLU HA H 2.721 0.006 1 359 32 35 GLU HB2 H 1.947 0.017 2 360 32 35 GLU HB3 H 1.718 0.005 2 361 32 35 GLU HG2 H 1.893 0.005 2 362 32 35 GLU HG3 H 1.721 0.005 2 363 32 35 GLU C C 174.785 0 1 364 32 35 GLU CA C 57.304 0.025 1 365 32 35 GLU CB C 26.997 0.03 1 366 32 35 GLU CG C 33.888 0.039 1 367 32 35 GLU N N 118.271 0.06 1 368 33 36 GLU H H 7.971 0.004 1 369 33 36 GLU HA H 3.887 0.005 1 370 33 36 GLU HB2 H 2.149 0.004 2 371 33 36 GLU HB3 H 1.975 0.005 2 372 33 36 GLU HG2 H 2.433 0.004 2 373 33 36 GLU HG3 H 2.143 0.004 2 374 33 36 GLU C C 176.76 0 1 375 33 36 GLU CA C 57.241 0.053 1 376 33 36 GLU CB C 26.806 0.052 1 377 33 36 GLU CG C 34.032 0.04 1 378 33 36 GLU N N 119.678 0.047 1 379 34 37 LEU H H 8.278 0.006 1 380 34 37 LEU HA H 4.28 0.009 1 381 34 37 LEU HB2 H 2.453 0.006 2 382 34 37 LEU HB3 H 1.571 0.004 2 383 34 37 LEU HG H 1.888 0.008 1 384 34 37 LEU HD1 H 1.491 0.004 2 385 34 37 LEU HD2 H 1.182 0.005 2 386 34 37 LEU C C 174.327 0 1 387 34 37 LEU CA C 55.502 0.056 1 388 34 37 LEU CB C 39.354 0.039 1 389 34 37 LEU CG C 25.069 0.07 1 390 34 37 LEU CD1 C 26.132 0.025 2 391 34 37 LEU CD2 C 22.449 0.012 2 392 34 37 LEU N N 120.144 0.054 1 393 35 38 TYR H H 8.417 0.004 1 394 35 38 TYR HA H 4.07 0.005 1 395 35 38 TYR HB2 H 3.131 0.01 2 396 35 38 TYR HB3 H 3.131 0.01 2 397 35 38 TYR HD1 H 6.971 0.012 3 398 35 38 TYR HD2 H 6.971 0.012 3 399 35 38 TYR HE1 H 6.834 0.01 3 400 35 38 TYR HE2 H 6.834 0.01 3 401 35 38 TYR C C 173.298 0 1 402 35 38 TYR CA C 59.098 0.006 1 403 35 38 TYR CB C 36.534 0.038 1 404 35 38 TYR N N 119.703 0.051 1 405 36 39 LYS H H 8.441 0.007 1 406 36 39 LYS HA H 3.621 0.005 1 407 36 39 LYS HB2 H 1.815 0.01 2 408 36 39 LYS HB3 H 1.815 0.01 2 409 36 39 LYS HG2 H 1.694 0.01 2 410 36 39 LYS HG3 H 1.424 0.008 2 411 36 39 LYS HD2 H 1.641 0.005 2 412 36 39 LYS HD3 H 1.641 0.005 2 413 36 39 LYS HE2 H 2.938 0.011 2 414 36 39 LYS HE3 H 2.938 0.011 2 415 36 39 LYS C C 176.456 0 1 416 36 39 LYS CA C 57.011 0.044 1 417 36 39 LYS CB C 29.694 0.043 1 418 36 39 LYS CG C 23.48 0.065 1 419 36 39 LYS CD C 26.677 0.061 1 420 36 39 LYS CE C 39.373 0.031 1 421 36 39 LYS N N 115.392 0.053 1 422 37 40 TYR H H 8.344 0.01 1 423 37 40 TYR HA H 4.078 0.005 1 424 37 40 TYR HB2 H 3.256 0.003 2 425 37 40 TYR HB3 H 3.178 0.003 2 426 37 40 TYR HD1 H 7.015 0.008 3 427 37 40 TYR HD2 H 7.015 0.008 3 428 37 40 TYR HE1 H 6.842 0.006 3 429 37 40 TYR HE2 H 6.842 0.006 3 430 37 40 TYR C C 175.043 0 1 431 37 40 TYR CA C 58.971 0.063 1 432 37 40 TYR CB C 35.875 0.034 1 433 37 40 TYR N N 120.325 0.053 1 434 38 41 ALA H H 8.291 0.004 1 435 38 41 ALA HA H 3.746 0.005 1 436 38 41 ALA HB H 1.454 0.004 1 437 38 41 ALA C C 175.962 0 1 438 38 41 ALA CA C 51.78 0.031 1 439 38 41 ALA CB C 17.381 0.036 1 440 38 41 ALA N N 121.802 0.077 1 441 39 42 LEU H H 7.865 0.008 1 442 39 42 LEU HA H 3.82 0.006 1 443 39 42 LEU HB2 H 1.343 0.002 2 444 39 42 LEU HB3 H 1.242 0.002 2 445 39 42 LEU HG H 1.286 0.003 1 446 39 42 LEU HD1 H 0.449 0.005 2 447 39 42 LEU HD2 H 0.598 0.004 2 448 39 42 LEU C C 176.02 0 1 449 39 42 LEU CA C 54.011 0.06 1 450 39 42 LEU CB C 39.796 0.049 1 451 39 42 LEU CG C 23.795 0.08 1 452 39 42 LEU CD1 C 22.155 0.04 2 453 39 42 LEU CD2 C 20.702 0.021 2 454 39 42 LEU N N 116.563 0.064 1 455 40 43 ASN H H 7.467 0.003 1 456 40 43 ASN HA H 4.436 0.002 1 457 40 43 ASN HB2 H 2.767 0.004 2 458 40 43 ASN HB3 H 2.585 0.002 2 459 40 43 ASN HD21 H 7.616 0.005 2 460 40 43 ASN HD22 H 6.838 0.001 2 461 40 43 ASN C C 173.39 0 1 462 40 43 ASN CA C 51.492 0.056 1 463 40 43 ASN CB C 36.401 0.015 1 464 40 43 ASN N N 115.561 0.066 1 465 40 43 ASN ND2 N 113.525 0.008 1 466 41 44 GLU H H 7.817 0.004 1 467 41 44 GLU HA H 3.986 0.004 1 468 41 44 GLU HB2 H 1.866 0.006 2 469 41 44 GLU HB3 H 1.765 0.005 2 470 41 44 GLU HG2 H 2.078 0.004 2 471 41 44 GLU HG3 H 1.962 0.003 2 472 41 44 GLU C C 174.161 0 1 473 41 44 GLU CA C 54.775 0.033 1 474 41 44 GLU CB C 27.094 0.024 1 475 41 44 GLU CG C 33.392 0.032 1 476 41 44 GLU N N 120.609 0.052 1 477 42 45 ASN H H 8.087 0.007 1 478 42 45 ASN HA H 4.618 0.005 1 479 42 45 ASN HB2 H 2.798 0.012 2 480 42 45 ASN HB3 H 2.709 0.002 2 481 42 45 ASN HD21 H 7.537 0.002 2 482 42 45 ASN HD22 H 6.884 0.008 2 483 42 45 ASN C C 172.912 0 1 484 42 45 ASN CA C 50.988 0.091 1 485 42 45 ASN CB C 36.267 0.026 1 486 42 45 ASN N N 118.453 0.051 1 487 42 45 ASN ND2 N 113.096 0.039 1 488 43 46 SER H H 8.062 0.002 1 489 43 46 SER HA H 4.292 0.004 1 490 43 46 SER HB2 H 3.841 0 2 491 43 46 SER HB3 H 3.841 0 2 492 43 46 SER C C 172.136 0 1 493 43 46 SER CA C 56.202 0.011 1 494 43 46 SER CB C 60.909 0.095 1 495 43 46 SER N N 115.581 0.054 1 496 44 47 ASN H H 8.329 0.004 1 497 44 47 ASN HA H 4.617 0.002 1 498 44 47 ASN HB2 H 2.783 0.002 2 499 44 47 ASN HB3 H 2.711 0.002 2 500 44 47 ASN HD21 H 7.563 0 2 501 44 47 ASN HD22 H 6.853 0 2 502 44 47 ASN C C 172.545 0 1 503 44 47 ASN CA C 51.174 0.015 1 504 44 47 ASN CB C 36.208 0.027 1 505 44 47 ASN N N 120.517 0.07 1 506 44 47 ASN ND2 N 113.238 0 1 507 45 48 ASP H H 8.22 0.004 1 508 45 48 ASP HA H 4.5 0.001 1 509 45 48 ASP HB2 H 2.633 0.002 2 510 45 48 ASP HB3 H 2.633 0.002 2 511 45 48 ASP C C 173.835 0 1 512 45 48 ASP CA C 52.03 0.062 1 513 45 48 ASP CB C 38.326 0.072 1 514 45 48 ASP N N 120.294 0.052 1 515 46 49 ARG H H 8.18 0.004 1 516 46 49 ARG HA H 4.274 0.003 1 517 46 49 ARG HB2 H 1.872 0.005 2 518 46 49 ARG HB3 H 1.702 0.006 2 519 46 49 ARG HG2 H 1.587 0 2 520 46 49 ARG HG3 H 1.53 0 2 521 46 49 ARG HD2 H 3.12 0.004 2 522 46 49 ARG HD3 H 3.12 0.004 2 523 46 49 ARG C C 174.032 0 1 524 46 49 ARG CA C 53.425 0.037 1 525 46 49 ARG CB C 27.615 0.046 1 526 46 49 ARG CG C 24.481 0.009 1 527 46 49 ARG N N 121.139 0.074 1 528 47 50 SER H H 8.236 0.002 1 529 47 50 SER HA H 4.269 0.004 1 530 47 50 SER HB2 H 3.81 0.002 2 531 47 50 SER HB3 H 3.81 0.002 2 532 47 50 SER C C 172.337 0 1 533 47 50 SER CA C 56.379 0.028 1 534 47 50 SER CB C 60.97 0.058 1 535 47 50 SER N N 116.289 0.08 1 536 48 51 GLU H H 8.423 0.005 1 537 48 51 GLU HA H 4.134 0.004 1 538 48 51 GLU HB2 H 1.885 0 2 539 48 51 GLU HB3 H 1.811 0.002 2 540 48 51 GLU HG2 H 2.106 0 2 541 48 51 GLU HG3 H 2.056 0.003 2 542 48 51 GLU C C 174.002 0 1 543 48 51 GLU CA C 54.285 0.026 1 544 48 51 GLU CB C 27.192 0.061 1 545 48 51 GLU CG C 33.372 0.029 1 546 48 51 GLU N N 122.019 0.063 1 547 49 52 HIS H H 8.117 0.004 1 548 49 52 HIS HA H 4.486 0.004 1 549 49 52 HIS HB2 H 3.026 0 2 550 49 52 HIS HB3 H 2.946 0 2 551 49 52 HIS C C 172.663 0 1 552 49 52 HIS CA C 53.775 0.07 1 553 49 52 HIS CB C 27.714 0.025 1 554 49 52 HIS N N 119.075 0.071 1 555 50 53 HIS H H 8.068 0.005 1 556 50 53 HIS HA H 4.538 0.003 1 557 50 53 HIS HB2 H 3.091 0.002 2 558 50 53 HIS HB3 H 3.008 0.006 2 559 50 53 HIS C C 172.355 0 1 560 50 53 HIS CA C 53.433 0.053 1 561 50 53 HIS CB C 27.694 0.048 1 562 50 53 HIS N N 119.483 0.076 1 563 51 54 LYS H H 8.121 0.004 1 564 51 54 LYS HA H 4.215 0.007 1 565 51 54 LYS HB2 H 1.732 0.008 2 566 51 54 LYS HB3 H 1.639 0.006 2 567 51 54 LYS HD2 H 1.61 0.005 2 568 51 54 LYS HD3 H 1.61 0.005 2 569 51 54 LYS C C 173.474 0 1 570 51 54 LYS CA C 53.445 0.058 1 571 51 54 LYS CB C 30.329 0.024 1 572 51 54 LYS CG C 22.064 0.021 1 573 51 54 LYS CD C 26.404 0.019 1 574 51 54 LYS N N 122.136 0.085 1 575 52 55 LYS H H 8.262 0.003 1 576 52 55 LYS HA H 4.508 0.003 1 577 52 55 LYS HB2 H 1.768 0.005 2 578 52 55 LYS HB3 H 1.653 0.002 2 579 52 55 LYS HG2 H 1.415 0.004 2 580 52 55 LYS HG3 H 1.415 0.004 2 581 52 55 LYS HD2 H 1.629 0.002 2 582 52 55 LYS HD3 H 1.629 0.002 2 583 52 55 LYS HE2 H 2.931 0.001 2 584 52 55 LYS HE3 H 2.931 0.001 2 585 52 55 LYS C C 171.685 0 1 586 52 55 LYS CA C 51.516 0.026 1 587 52 55 LYS CB C 29.818 0.029 1 588 52 55 LYS CG C 21.91 0.024 1 589 52 55 LYS CD C 26.502 0.012 1 590 52 55 LYS CE C 39.417 0.026 1 591 52 55 LYS N N 124.022 0.05 1 592 53 56 PRO HA H 4.34 0.002 1 593 53 56 PRO HB2 H 2.224 0.006 2 594 53 56 PRO HB3 H 1.796 0.005 2 595 53 56 PRO HG2 H 1.948 0.005 2 596 53 56 PRO HG3 H 1.948 0.005 2 597 53 56 PRO HD2 H 3.769 0.006 2 598 53 56 PRO HD3 H 3.594 0.004 2 599 53 56 PRO C C 173.83 0 1 600 53 56 PRO CA C 60.496 0.122 1 601 53 56 PRO CB C 29.444 0.087 1 602 53 56 PRO CG C 24.685 0.033 1 603 53 56 PRO CD C 47.979 0.053 1 604 54 57 ARG H H 8.396 0.005 1 605 54 57 ARG HA H 4.279 0.002 1 606 54 57 ARG HB2 H 1.769 0.002 2 607 54 57 ARG HB3 H 1.696 0.002 2 608 54 57 ARG HG2 H 1.56 0 2 609 54 57 ARG HG3 H 1.56 0 2 610 54 57 ARG HD2 H 3.137 0 2 611 54 57 ARG HD3 H 3.137 0 2 612 54 57 ARG C C 173.56 0 1 613 54 57 ARG CA C 53.172 0.013 1 614 54 57 ARG CB C 28.273 0.038 1 615 54 57 ARG CG C 24.477 0 1 616 54 57 ARG CD C 40.678 0 1 617 54 57 ARG N N 121.87 0.067 1 618 55 58 ILE H H 8.258 0.005 1 619 55 58 ILE HA H 4.117 0.007 1 620 55 58 ILE HB H 1.791 0.004 1 621 55 58 ILE HG12 H 1.367 0.005 1 622 55 58 ILE HG13 H 1.104 0.008 1 623 55 58 ILE HG2 H 0.827 0.01 1 624 55 58 ILE HD1 H 0.785 0.001 1 625 55 58 ILE C C 173.034 0 1 626 55 58 ILE CA C 58.378 0.052 1 627 55 58 ILE CB C 36.113 0.028 1 628 55 58 ILE CG1 C 24.504 0.04 1 629 55 58 ILE CG2 C 14.866 0.006 1 630 55 58 ILE CD1 C 10.22 0.008 1 631 55 58 ILE N N 122.683 0.108 1 632 56 59 ASP H H 8.364 0.006 1 633 56 59 ASP HA H 4.581 0 1 634 56 59 ASP HB2 H 2.66 0.005 2 635 56 59 ASP HB3 H 2.568 0.011 2 636 56 59 ASP C C 172.78 0 1 637 56 59 ASP CA C 51.525 0.14 1 638 56 59 ASP CB C 38.46 0.07 1 639 56 59 ASP N N 123.975 0.1 1 640 57 60 ASP H H 8.393 0.001 1 641 57 60 ASP HA H 4.563 0.008 1 642 57 60 ASP HB2 H 2.636 0 2 643 57 60 ASP HB3 H 2.636 0 2 644 57 60 ASP C C 173.851 0 1 645 57 60 ASP CA C 51.586 0.029 1 646 57 60 ASP CB C 38.468 0.021 1 647 57 60 ASP N N 121.471 0.013 1 648 58 61 SER H H 8.331 0.007 1 649 58 61 SER C C 172.389 0 1 650 58 61 SER CA C 56.129 0.007 1 651 58 61 SER CB C 60.945 0.059 1 652 58 61 SER N N 116.207 0.115 1 653 59 62 SER H H 8.334 0.005 1 654 59 62 SER C C 171.778 0 1 655 59 62 SER CA C 56.29 0.019 1 656 59 62 SER CB C 60.93 0.067 1 657 59 62 SER N N 117.805 0.036 1 658 60 63 ASP H H 8.278 0.002 1 659 60 63 ASP HA H 4.512 0 1 660 60 63 ASP C C 173.55 0 1 661 60 63 ASP CA C 51.916 0.008 1 662 60 63 ASP CB C 38.264 0.044 1 663 60 63 ASP N N 122.124 0.049 1 664 61 64 LEU H H 7.931 0.001 1 665 61 64 LEU HA H 4.223 0.008 1 666 61 64 LEU HB2 H 1.561 0 2 667 61 64 LEU HB3 H 1.519 0.001 2 668 61 64 LEU HG H 1.537 0.005 1 669 61 64 LEU HD1 H 0.855 0 2 670 61 64 LEU HD2 H 0.792 0.001 2 671 61 64 LEU C C 174.603 0 1 672 61 64 LEU CA C 52.64 0.108 1 673 61 64 LEU CB C 39.502 0.027 1 674 61 64 LEU CG C 24.266 0.091 1 675 61 64 LEU CD1 C 22.175 0.034 2 676 61 64 LEU CD2 C 20.759 0.018 2 677 61 64 LEU N N 121.45 0.031 1 678 62 65 LEU H H 8.023 0.005 1 679 62 65 LEU HA H 4.273 0.002 1 680 62 65 LEU HB2 H 1.596 0 2 681 62 65 LEU HB3 H 1.517 0 2 682 62 65 LEU C C 174.372 0 1 683 62 65 LEU CA C 52.339 0.075 1 684 62 65 LEU CB C 39.426 0.03 1 685 62 65 LEU CD1 C 22.091 0 2 686 62 65 LEU CD2 C 20.783 0 2 687 62 65 LEU N N 122.042 0.024 1 688 63 66 LYS H H 8.145 0.003 1 689 63 66 LYS HA H 4.349 0.003 1 690 63 66 LYS C C 173.936 0 1 691 63 66 LYS CA C 53.305 0.021 1 692 63 66 LYS CB C 30.305 0.006 1 693 63 66 LYS CG C 21.923 0 1 694 63 66 LYS CD C 26.299 0 1 695 63 66 LYS N N 122.782 0.025 1 696 64 67 THR H H 8.196 0.005 1 697 64 67 THR HA H 4.298 0.003 1 698 64 67 THR HB H 4.194 0.003 1 699 64 67 THR HG2 H 1.125 0.002 1 700 64 67 THR C C 171.473 0 1 701 64 67 THR CA C 58.943 0.032 1 702 64 67 THR CB C 67.038 0.056 1 703 64 67 THR CG2 C 18.785 0.02 1 704 64 67 THR N N 115.478 0.03 1 705 65 68 ASP H H 8.307 0.002 1 706 65 68 ASP C C 173.191 0 1 707 65 68 ASP CA C 51.628 0.025 1 708 65 68 ASP CB C 38.495 0.015 1 709 65 68 ASP N N 122.013 0.037 1 710 66 69 GLU H H 8.216 0.003 1 711 66 69 GLU HA H 4.235 0.002 1 712 66 69 GLU HB2 H 1.994 0.005 2 713 66 69 GLU HB3 H 1.994 0.005 2 714 66 69 GLU HG2 H 2.199 0 2 715 66 69 GLU HG3 H 2.148 0 2 716 66 69 GLU C C 172.706 0 1 717 66 69 GLU CA C 53.881 0.083 1 718 66 69 GLU CB C 27.731 0.028 1 719 66 69 GLU CG C 33.662 0 1 720 66 69 GLU N N 121.26 0.028 1 721 67 70 ILE H H 7.657 0.001 1 722 67 70 ILE HA H 3.993 0 1 723 67 70 ILE HB H 1.751 0 1 724 67 70 ILE HG12 H 1.339 0.001 1 725 67 70 ILE HG13 H 1.067 0.001 1 726 67 70 ILE HG2 H 0.812 0.001 1 727 67 70 ILE HD1 H 0.792 0.001 1 728 67 70 ILE CA C 60.179 0.026 1 729 67 70 ILE CB C 36.869 0.017 1 730 67 70 ILE CG1 C 24.537 0.03 1 731 67 70 ILE CG2 C 15.281 0.041 1 732 67 70 ILE CD1 C 10.743 0.066 1 733 67 70 ILE N N 126.028 0.034 1 stop_ save_