data_11035 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for Thermus thermophilus HB8 TTHA1718 protein ; _BMRB_accession_number 11035 _BMRB_flat_file_name bmr11035.str _Entry_type original _Submission_date 2008-03-20 _Accession_date 2008-03-20 _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 Sakakibara Daisuke . . 2 Sasaki Atsuko . . 3 Ikeya Teppei . . 4 Hamatsu Junpei . . 5 Koyama Hiroko . . 6 Mishima Masaki . . 7 Mikawa Tsutomu . . 8 Waelchli Markus . . 9 Smith Brian O. . 10 Shirakawa Masahiro . . 11 Guentert Peter . . 12 Ito Yutaka . . 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" 222 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-13 update BMRB 'complete entry citation' 2009-02-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11037 'Entry containing chemical shift data for the same protein in cell' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protein structure determination in living cells by in-cell NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19262674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakakibara Daisuke . . 2 Sasaki Atsuko . . 3 Ikeya Teppei . . 4 Hamatsu Junpei . . 5 Hanashima Tomomi . . 6 Mishima Masaki . . 7 Yoshimasu Masatoshi . . 8 Hayashi Nobuhiro . . 9 Mikawa Tsutomu . . 10 Waelchli Markus . . 11 Smith Brian O. . 12 Shirakawa Masahiro . . 13 Guentert Peter . . 14 Ito Yutaka . . stop_ _Journal_abbreviation Nature _Journal_volume 458 _Journal_issue 7234 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 102 _Page_last 105 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TTHA1718 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TTHA1718 heavy metal binding protein' $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TTHA1718 heavy metal binding protein' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MLKLKVEGMTCNHCVMAVTK ALKKVPGVEKVEVSLEKGEA LVEGTADPKALVQAVEEEGY KAEVLA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 LYS 4 LEU 5 LYS 6 VAL 7 GLU 8 GLY 9 MET 10 THR 11 CYS 12 ASN 13 HIS 14 CYS 15 VAL 16 MET 17 ALA 18 VAL 19 THR 20 LYS 21 ALA 22 LEU 23 LYS 24 LYS 25 VAL 26 PRO 27 GLY 28 VAL 29 GLU 30 LYS 31 VAL 32 GLU 33 VAL 34 SER 35 LEU 36 GLU 37 LYS 38 GLY 39 GLU 40 ALA 41 LEU 42 VAL 43 GLU 44 GLY 45 THR 46 ALA 47 ASP 48 PRO 49 LYS 50 ALA 51 LEU 52 VAL 53 GLN 54 ALA 55 VAL 56 GLU 57 GLU 58 GLU 59 GLY 60 TYR 61 LYS 62 ALA 63 GLU 64 VAL 65 LEU 66 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 BMRB 11037 "TTHA1718 heavy metal binding protein" 100.00 66 100.00 100.00 1.19e-35 PDB 2ROE "Solution Structure Of Thermus Thermophilus Hb8 Ttha1718 Protein In Vitro" 100.00 66 100.00 100.00 1.19e-35 PDB 2ROG "Solution Structure Of Thermus Thermophilus Hb8 Ttha1718 Protein In Living E. Coli Cells" 100.00 66 100.00 100.00 1.19e-35 DBJ BAD71541 "heavy metal binding protein [Thermus thermophilus HB8]" 100.00 66 100.00 100.00 1.19e-35 GB AAS81698 "heavy metal binding protein [Thermus thermophilus HB27]" 100.00 66 98.48 100.00 4.64e-35 GB AEG34130 "Heavy metal transport/detoxification protein [Thermus thermophilus SG0.5JP17-16]" 100.00 66 100.00 100.00 1.19e-35 GB AFH38237 "copper chaperone [Thermus thermophilus JL-18]" 100.00 66 98.48 98.48 1.71e-34 REF WP_011173740 "heavy metal-binding protein [Thermus thermophilus]" 100.00 66 98.48 100.00 4.64e-35 REF WP_011228864 "heavy metal-binding protein [Thermus thermophilus]" 100.00 66 100.00 100.00 1.19e-35 REF WP_014629043 "copper chaperone [Thermus thermophilus]" 100.00 66 98.48 98.48 1.71e-34 REF YP_144984 "heavy metal binding protein [Thermus thermophilus HB8]" 100.00 66 100.00 100.00 1.19e-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 _Strain $entity_1 'Thermus thermophilus' 300852 Bacteria . Thermus thermophilus HB8 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_1 'recombinant technology' . Escherichia coli . pET11a 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_1 1 mM '[U-13C; U-15N]' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'OpenGL version' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_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_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D HN(CA)CO' '3D H(CCCO)NH' '3D CC(CO)NH' '3D HCCH-TOCSY' '4D HCC(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'TTHA1718 heavy metal binding protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET CA C 55.437 0.400 1 2 1 1 MET HA H 4.084 0.020 1 3 1 1 MET CB C 33.616 0.400 1 4 1 1 MET HB2 H 1.995 0.020 1 5 1 1 MET HB3 H 1.995 0.020 1 6 1 1 MET CG C 30.987 0.400 1 7 1 1 MET HG2 H 2.307 0.020 1 8 1 1 MET HG3 H 2.307 0.020 1 9 1 1 MET CE C 17.030 0.400 1 10 1 1 MET HE H 1.904 0.020 1 11 2 2 LEU N N 128.925 0.400 1 12 2 2 LEU H H 8.765 0.020 1 13 2 2 LEU CA C 54.250 0.400 1 14 2 2 LEU HA H 4.529 0.020 1 15 2 2 LEU CB C 45.304 0.400 1 16 2 2 LEU HB2 H 1.331 0.020 2 17 2 2 LEU HB3 H 1.444 0.020 2 18 2 2 LEU CG C 26.707 0.400 1 19 2 2 LEU HG H 1.524 0.020 1 20 2 2 LEU HD1 H 0.742 0.020 1 21 2 2 LEU HD2 H 0.742 0.020 1 22 2 2 LEU CD1 C 25.351 0.400 1 23 3 3 LYS N N 126.076 0.400 1 24 3 3 LYS H H 8.762 0.020 1 25 3 3 LYS CA C 54.862 0.400 1 26 3 3 LYS HA H 5.077 0.020 1 27 3 3 LYS CB C 34.972 0.400 1 28 3 3 LYS HB2 H 1.528 0.020 2 29 3 3 LYS HB3 H 1.603 0.020 2 30 3 3 LYS CG C 25.126 0.400 1 31 3 3 LYS HG2 H 1.121 0.020 2 32 3 3 LYS HG3 H 1.213 0.020 2 33 3 3 LYS CD C 29.321 0.400 1 34 3 3 LYS HD2 H 1.476 0.020 1 35 3 3 LYS HD3 H 1.476 0.020 1 36 3 3 LYS CE C 41.689 0.400 1 37 3 3 LYS HE2 H 2.680 0.020 1 38 3 3 LYS HE3 H 2.680 0.020 1 39 4 4 LEU N N 125.273 0.400 1 40 4 4 LEU H H 9.152 0.020 1 41 4 4 LEU CA C 52.936 0.400 1 42 4 4 LEU HA H 5.060 0.020 1 43 4 4 LEU CB C 44.656 0.400 1 44 4 4 LEU HB2 H 1.237 0.020 2 45 4 4 LEU HB3 H 1.294 0.020 2 46 4 4 LEU CG C 27.811 0.400 1 47 4 4 LEU HG H 1.395 0.020 1 48 4 4 LEU HD1 H 0.533 0.020 1 49 4 4 LEU HD2 H 0.533 0.020 1 50 4 4 LEU CD1 C 25.790 0.400 1 51 5 5 LYS N N 126.328 0.400 1 52 5 5 LYS H H 9.017 0.020 1 53 5 5 LYS CA C 55.424 0.400 1 54 5 5 LYS HA H 4.629 0.020 1 55 5 5 LYS CB C 33.703 0.400 1 56 5 5 LYS HB2 H 1.634 0.020 2 57 5 5 LYS HB3 H 1.771 0.020 2 58 5 5 LYS CG C 24.844 0.400 1 59 5 5 LYS HG2 H 1.278 0.020 2 60 5 5 LYS HG3 H 1.449 0.020 2 61 5 5 LYS CD C 29.027 0.400 1 62 5 5 LYS HD2 H 1.602 0.020 1 63 5 5 LYS HD3 H 1.602 0.020 1 64 5 5 LYS CE C 41.897 0.400 1 65 5 5 LYS HE2 H 2.839 0.020 1 66 5 5 LYS HE3 H 2.839 0.020 1 67 6 6 VAL N N 128.493 0.400 1 68 6 6 VAL H H 8.235 0.020 1 69 6 6 VAL CA C 61.000 0.400 1 70 6 6 VAL HA H 4.795 0.020 1 71 6 6 VAL CB C 34.340 0.400 1 72 6 6 VAL HB H 1.446 0.020 1 73 6 6 VAL CG1 C 20.661 0.400 1 74 6 6 VAL HG1 H 0.578 0.020 2 75 6 6 VAL CG2 C 21.307 0.400 1 76 6 6 VAL HG2 H 0.676 0.020 2 77 7 7 GLU N N 130.001 0.400 1 78 7 7 GLU H H 9.200 0.020 1 79 7 7 GLU CA C 55.192 0.400 1 80 7 7 GLU HA H 4.612 0.020 1 81 7 7 GLU CB C 32.557 0.400 1 82 7 7 GLU HB2 H 1.768 0.020 2 83 7 7 GLU HB3 H 1.966 0.020 2 84 7 7 GLU CG C 36.353 0.400 1 85 7 7 GLU HG2 H 2.084 0.020 1 86 7 7 GLU HG3 H 2.084 0.020 1 87 8 8 GLY N N 111.393 0.400 1 88 8 8 GLY H H 8.456 0.020 1 89 8 8 GLY CA C 44.972 0.400 1 90 8 8 GLY HA2 H 3.620 0.020 2 91 8 8 GLY HA3 H 4.550 0.020 2 92 9 9 MET N N 121.907 0.400 1 93 9 9 MET H H 8.806 0.020 1 94 9 9 MET CA C 56.688 0.400 1 95 9 9 MET HA H 4.789 0.020 1 96 9 9 MET CB C 34.452 0.400 1 97 9 9 MET HB2 H 1.399 0.020 2 98 9 9 MET HB3 H 2.320 0.020 2 99 9 9 MET CG C 31.375 0.400 1 100 9 9 MET HG2 H 1.251 0.020 2 101 9 9 MET HG3 H 2.029 0.020 2 102 9 9 MET CE C 15.892 0.400 1 103 9 9 MET HE H 1.671 0.020 1 104 10 10 THR N N 119.271 0.400 1 105 10 10 THR H H 10.544 0.020 1 106 10 10 THR CA C 62.339 0.400 1 107 10 10 THR HA H 4.504 0.020 1 108 10 10 THR CB C 71.603 0.400 1 109 10 10 THR HB H 4.222 0.020 1 110 10 10 THR CG2 C 21.432 0.400 1 111 10 10 THR HG2 H 1.080 0.020 1 112 11 11 CYS N N 120.435 0.400 1 113 11 11 CYS H H 8.215 0.020 1 114 11 11 CYS CA C 56.630 0.400 1 115 11 11 CYS HA H 4.997 0.020 1 116 11 11 CYS CB C 31.326 0.400 1 117 11 11 CYS HB2 H 3.058 0.020 2 118 11 11 CYS HB3 H 3.279 0.020 2 119 12 12 ASN CA C 56.438 0.400 1 120 12 12 ASN HA H 4.354 0.020 1 121 12 12 ASN CB C 37.966 0.400 1 122 12 12 ASN HB2 H 2.667 0.020 1 123 12 12 ASN HB3 H 2.667 0.020 1 124 12 12 ASN ND2 N 114.480 0.400 1 125 12 12 ASN HD21 H 6.697 0.020 2 126 12 12 ASN HD22 H 7.540 0.020 2 127 13 13 HIS CA C 60.538 0.400 1 128 13 13 HIS HA H 4.275 0.020 1 129 13 13 HIS CB C 29.522 0.400 1 130 13 13 HIS HB2 H 3.193 0.020 1 131 13 13 HIS HB3 H 3.193 0.020 1 132 13 13 HIS CD2 C 119.926 0.400 1 133 13 13 HIS CE1 C 138.317 0.400 1 134 13 13 HIS HD2 H 7.065 0.020 1 135 13 13 HIS HE1 H 7.818 0.020 1 136 14 14 CYS N N 125.220 0.400 1 137 14 14 CYS H H 7.564 0.020 1 138 14 14 CYS CA C 62.825 0.400 1 139 14 14 CYS HA H 3.990 0.020 1 140 14 14 CYS CB C 29.462 0.400 1 141 14 14 CYS HB2 H 2.595 0.020 2 142 14 14 CYS HB3 H 3.229 0.020 2 143 15 15 VAL N N 119.161 0.400 1 144 15 15 VAL H H 6.974 0.020 1 145 15 15 VAL CA C 65.883 0.400 1 146 15 15 VAL HA H 3.250 0.020 1 147 15 15 VAL CB C 31.503 0.400 1 148 15 15 VAL HB H 2.221 0.020 1 149 15 15 VAL CG1 C 20.861 0.400 1 150 15 15 VAL HG1 H 0.693 0.020 2 151 15 15 VAL CG2 C 23.986 0.400 1 152 15 15 VAL HG2 H 0.919 0.020 2 153 16 16 MET N N 123.273 0.400 1 154 16 16 MET H H 8.029 0.020 1 155 16 16 MET CA C 58.405 0.400 1 156 16 16 MET HA H 4.025 0.020 1 157 16 16 MET CB C 31.839 0.400 1 158 16 16 MET HB2 H 1.989 0.020 2 159 16 16 MET HB3 H 2.074 0.020 2 160 16 16 MET CG C 31.841 0.400 1 161 16 16 MET HG2 H 2.451 0.020 2 162 16 16 MET HG3 H 2.592 0.020 2 163 16 16 MET CE C 16.750 0.400 1 164 16 16 MET HE H 1.940 0.020 1 165 17 17 ALA N N 125.852 0.400 1 166 17 17 ALA H H 8.029 0.020 1 167 17 17 ALA CA C 55.393 0.400 1 168 17 17 ALA HA H 3.954 0.020 1 169 17 17 ALA CB C 18.166 0.400 1 170 17 17 ALA HB H 1.505 0.020 1 171 18 18 VAL N N 120.843 0.400 1 172 18 18 VAL H H 8.288 0.020 1 173 18 18 VAL CA C 67.191 0.400 1 174 18 18 VAL HA H 3.175 0.020 1 175 18 18 VAL CB C 31.878 0.400 1 176 18 18 VAL HB H 1.741 0.020 1 177 18 18 VAL CG1 C 24.242 0.400 1 178 18 18 VAL HG1 H 0.353 0.020 2 179 18 18 VAL CG2 C 21.602 0.400 1 180 18 18 VAL HG2 H 0.581 0.020 2 181 19 19 THR N N 117.806 0.400 1 182 19 19 THR H H 8.038 0.020 1 183 19 19 THR CA C 68.002 0.400 1 184 19 19 THR HA H 3.417 0.020 1 185 19 19 THR CB C 68.586 0.400 1 186 19 19 THR HB H 4.183 0.020 1 187 19 19 THR CG2 C 20.620 0.400 1 188 19 19 THR HG2 H 0.992 0.020 1 189 20 20 LYS N N 121.354 0.400 1 190 20 20 LYS H H 7.951 0.020 1 191 20 20 LYS CA C 59.697 0.400 1 192 20 20 LYS HA H 3.638 0.020 1 193 20 20 LYS CB C 32.308 0.400 1 194 20 20 LYS HB2 H 1.701 0.020 1 195 20 20 LYS HB3 H 1.701 0.020 1 196 20 20 LYS CG C 25.074 0.400 1 197 20 20 LYS HG2 H 1.213 0.020 2 198 20 20 LYS HG3 H 1.469 0.020 2 199 20 20 LYS CD C 29.317 0.400 1 200 20 20 LYS HD2 H 1.512 0.020 1 201 20 20 LYS HD3 H 1.512 0.020 1 202 20 20 LYS CE C 41.921 0.400 1 203 20 20 LYS HE2 H 2.801 0.020 1 204 20 20 LYS HE3 H 2.801 0.020 1 205 21 21 ALA N N 121.997 0.400 1 206 21 21 ALA H H 7.627 0.020 1 207 21 21 ALA CA C 54.635 0.400 1 208 21 21 ALA HA H 3.907 0.020 1 209 21 21 ALA CB C 18.379 0.400 1 210 21 21 ALA HB H 1.282 0.020 1 211 22 22 LEU N N 117.541 0.400 1 212 22 22 LEU H H 7.746 0.020 1 213 22 22 LEU CA C 57.343 0.400 1 214 22 22 LEU HA H 3.810 0.020 1 215 22 22 LEU CB C 43.131 0.400 1 216 22 22 LEU HB2 H 0.908 0.020 2 217 22 22 LEU HB3 H 1.828 0.020 2 218 22 22 LEU CG C 26.816 0.400 1 219 22 22 LEU HG H 1.572 0.020 1 220 22 22 LEU CD1 C 26.595 0.400 1 221 22 22 LEU HD1 H 0.327 0.020 2 222 22 22 LEU CD2 C 25.110 0.400 1 223 22 22 LEU HD2 H 0.609 0.020 2 224 23 23 LYS N N 116.467 0.400 1 225 23 23 LYS H H 7.854 0.020 1 226 23 23 LYS CA C 58.456 0.400 1 227 23 23 LYS HA H 3.638 0.020 1 228 23 23 LYS CB C 32.251 0.400 1 229 23 23 LYS HB2 H 1.704 0.020 1 230 23 23 LYS HB3 H 1.704 0.020 1 231 23 23 LYS CG C 26.275 0.400 1 232 23 23 LYS HG2 H 1.197 0.020 2 233 23 23 LYS HG3 H 1.512 0.020 2 234 23 23 LYS CD C 29.193 0.400 1 235 23 23 LYS HD2 H 1.481 0.020 1 236 23 23 LYS HD3 H 1.481 0.020 1 237 23 23 LYS CE C 41.699 0.400 1 238 23 23 LYS HE2 H 2.760 0.020 2 239 23 23 LYS HE3 H 2.811 0.020 2 240 24 24 LYS N N 116.735 0.400 1 241 24 24 LYS H H 6.864 0.020 1 242 24 24 LYS CA C 56.490 0.400 1 243 24 24 LYS HA H 4.076 0.020 1 244 24 24 LYS CB C 32.903 0.400 1 245 24 24 LYS HB2 H 1.772 0.020 1 246 24 24 LYS HB3 H 1.772 0.020 1 247 24 24 LYS CG C 24.720 0.400 1 248 24 24 LYS HG2 H 1.447 0.020 1 249 24 24 LYS HG3 H 1.447 0.020 1 250 24 24 LYS CD C 29.298 0.400 1 251 24 24 LYS HD2 H 1.546 0.020 1 252 24 24 LYS HD3 H 1.546 0.020 1 253 24 24 LYS CE C 42.054 0.400 1 254 24 24 LYS HE2 H 2.840 0.020 1 255 24 24 LYS HE3 H 2.840 0.020 1 256 25 25 VAL N N 127.107 0.400 1 257 25 25 VAL H H 7.330 0.020 1 258 25 25 VAL CA C 61.070 0.400 1 259 25 25 VAL HA H 3.965 0.020 1 260 25 25 VAL CB C 31.854 0.400 1 261 25 25 VAL HB H 2.076 0.020 1 262 25 25 VAL CG1 C 21.130 0.400 1 263 25 25 VAL HG1 H 0.792 0.020 2 264 25 25 VAL CG2 C 23.044 0.400 1 265 25 25 VAL HG2 H 0.897 0.020 2 266 26 26 PRO CD C 51.392 0.400 1 267 26 26 PRO CA C 64.182 0.400 1 268 26 26 PRO HA H 4.100 0.020 1 269 26 26 PRO CB C 31.807 0.400 1 270 26 26 PRO HB2 H 1.705 0.020 2 271 26 26 PRO HB3 H 2.181 0.020 2 272 26 26 PRO CG C 27.745 0.400 1 273 26 26 PRO HG2 H 1.869 0.020 2 274 26 26 PRO HG3 H 1.998 0.020 2 275 26 26 PRO HD2 H 3.511 0.020 2 276 26 26 PRO HD3 H 3.986 0.020 2 277 27 27 GLY N N 112.561 0.400 1 278 27 27 GLY H H 8.357 0.020 1 279 27 27 GLY CA C 44.619 0.400 1 280 27 27 GLY HA2 H 3.354 0.020 2 281 27 27 GLY HA3 H 4.098 0.020 2 282 28 28 VAL N N 123.063 0.400 1 283 28 28 VAL H H 7.440 0.020 1 284 28 28 VAL CA C 64.960 0.400 1 285 28 28 VAL HA H 3.557 0.020 1 286 28 28 VAL CB C 31.838 0.400 1 287 28 28 VAL HB H 1.960 0.020 1 288 28 28 VAL CG1 C 22.412 0.400 1 289 28 28 VAL HG1 H 0.559 0.020 2 290 28 28 VAL CG2 C 24.863 0.400 1 291 28 28 VAL HG2 H 0.715 0.020 2 292 29 29 GLU N N 130.280 0.400 1 293 29 29 GLU H H 8.984 0.020 1 294 29 29 GLU CA C 56.659 0.400 1 295 29 29 GLU HA H 4.356 0.020 1 296 29 29 GLU CB C 31.585 0.400 1 297 29 29 GLU HB2 H 1.556 0.020 2 298 29 29 GLU HB3 H 1.897 0.020 2 299 29 29 GLU CG C 35.890 0.400 1 300 29 29 GLU HG2 H 2.089 0.020 2 301 29 29 GLU HG3 H 2.185 0.020 2 302 30 30 LYS N N 120.184 0.400 1 303 30 30 LYS H H 7.498 0.020 1 304 30 30 LYS CA C 55.917 0.400 1 305 30 30 LYS HA H 4.399 0.020 1 306 30 30 LYS CB C 36.325 0.400 1 307 30 30 LYS HB2 H 1.607 0.020 1 308 30 30 LYS HB3 H 1.607 0.020 1 309 30 30 LYS CG C 24.980 0.400 1 310 30 30 LYS HG2 H 1.192 0.020 2 311 30 30 LYS HG3 H 1.277 0.020 2 312 30 30 LYS CD C 29.167 0.400 1 313 30 30 LYS HD2 H 1.502 0.020 1 314 30 30 LYS HD3 H 1.502 0.020 1 315 30 30 LYS CE C 41.977 0.400 1 316 30 30 LYS HE2 H 2.773 0.020 1 317 30 30 LYS HE3 H 2.773 0.020 1 318 31 31 VAL N N 123.215 0.400 1 319 31 31 VAL H H 8.352 0.020 1 320 31 31 VAL CA C 60.294 0.400 1 321 31 31 VAL HA H 4.935 0.020 1 322 31 31 VAL CB C 35.730 0.400 1 323 31 31 VAL HB H 1.689 0.020 1 324 31 31 VAL CG1 C 22.950 0.400 1 325 31 31 VAL HG1 H 0.701 0.020 2 326 31 31 VAL CG2 C 22.409 0.400 1 327 31 31 VAL HG2 H 0.767 0.020 2 328 32 32 GLU N N 127.495 0.400 1 329 32 32 GLU H H 8.552 0.020 1 330 32 32 GLU CA C 55.504 0.400 1 331 32 32 GLU HA H 4.508 0.020 1 332 32 32 GLU CB C 33.084 0.400 1 333 32 32 GLU HB2 H 1.774 0.020 2 334 32 32 GLU HB3 H 1.854 0.020 2 335 32 32 GLU CG C 35.978 0.400 1 336 32 32 GLU HG2 H 1.996 0.020 1 337 32 32 GLU HG3 H 1.996 0.020 1 338 33 33 VAL N N 128.558 0.400 1 339 33 33 VAL H H 8.708 0.020 1 340 33 33 VAL CA C 61.421 0.400 1 341 33 33 VAL HA H 4.448 0.020 1 342 33 33 VAL CB C 33.318 0.400 1 343 33 33 VAL HB H 1.684 0.020 1 344 33 33 VAL HG1 H 0.600 0.020 1 345 33 33 VAL HG2 H 0.600 0.020 1 346 33 33 VAL CG1 C 22.305 0.400 1 347 34 34 SER N N 122.076 0.400 1 348 34 34 SER H H 8.518 0.020 1 349 34 34 SER CA C 54.957 0.400 1 350 34 34 SER HA H 4.729 0.020 1 351 34 34 SER CB C 64.214 0.400 1 352 34 34 SER HB2 H 3.556 0.020 2 353 34 34 SER HB3 H 3.805 0.020 2 354 35 35 LEU N N 133.530 0.400 1 355 35 35 LEU H H 8.961 0.020 1 356 35 35 LEU CA C 57.716 0.400 1 357 35 35 LEU HA H 3.792 0.020 1 358 35 35 LEU CB C 41.702 0.400 1 359 35 35 LEU HB2 H 1.298 0.020 2 360 35 35 LEU HB3 H 1.605 0.020 2 361 35 35 LEU CG C 26.407 0.400 1 362 35 35 LEU HG H 1.289 0.020 1 363 35 35 LEU CD1 C 23.442 0.400 1 364 35 35 LEU HD1 H 0.484 0.020 2 365 35 35 LEU CD2 C 25.336 0.400 1 366 35 35 LEU HD2 H 0.580 0.020 2 367 36 36 GLU N N 119.894 0.400 1 368 36 36 GLU H H 8.664 0.020 1 369 36 36 GLU CA C 59.699 0.400 1 370 36 36 GLU HA H 3.781 0.020 1 371 36 36 GLU CB C 29.301 0.400 1 372 36 36 GLU HB2 H 1.738 0.020 2 373 36 36 GLU HB3 H 1.859 0.020 2 374 36 36 GLU CG C 36.450 0.400 1 375 36 36 GLU HG2 H 2.134 0.020 1 376 36 36 GLU HG3 H 2.134 0.020 1 377 37 37 LYS N N 115.453 0.400 1 378 37 37 LYS H H 7.626 0.020 1 379 37 37 LYS CA C 55.929 0.400 1 380 37 37 LYS HA H 4.143 0.020 1 381 37 37 LYS CB C 33.440 0.400 1 382 37 37 LYS HB2 H 1.306 0.020 2 383 37 37 LYS HB3 H 1.677 0.020 2 384 37 37 LYS CG C 25.390 0.400 1 385 37 37 LYS HG2 H 1.222 0.020 1 386 37 37 LYS HG3 H 1.222 0.020 1 387 37 37 LYS CD C 28.946 0.400 1 388 37 37 LYS HD2 H 1.470 0.020 1 389 37 37 LYS HD3 H 1.470 0.020 1 390 37 37 LYS CE C 41.895 0.400 1 391 37 37 LYS HE2 H 2.781 0.020 1 392 37 37 LYS HE3 H 2.781 0.020 1 393 38 38 GLY N N 112.423 0.400 1 394 38 38 GLY H H 7.700 0.020 1 395 38 38 GLY CA C 47.057 0.400 1 396 38 38 GLY HA2 H 3.484 0.020 2 397 38 38 GLY HA3 H 3.865 0.020 2 398 39 39 GLU N N 116.991 0.400 1 399 39 39 GLU H H 7.128 0.020 1 400 39 39 GLU CA C 53.737 0.400 1 401 39 39 GLU HA H 5.343 0.020 1 402 39 39 GLU CB C 36.112 0.400 1 403 39 39 GLU HB2 H 1.504 0.020 2 404 39 39 GLU HB3 H 1.678 0.020 2 405 39 39 GLU CG C 36.178 0.400 1 406 39 39 GLU HG2 H 1.897 0.020 2 407 39 39 GLU HG3 H 2.011 0.020 2 408 40 40 ALA N N 124.898 0.400 1 409 40 40 ALA H H 9.166 0.020 1 410 40 40 ALA CA C 49.829 0.400 1 411 40 40 ALA HA H 5.089 0.020 1 412 40 40 ALA CB C 22.779 0.400 1 413 40 40 ALA HB H 0.887 0.020 1 414 41 41 LEU N N 125.904 0.400 1 415 41 41 LEU H H 8.877 0.020 1 416 41 41 LEU CA C 53.951 0.400 1 417 41 41 LEU HA H 4.946 0.020 1 418 41 41 LEU CB C 43.476 0.400 1 419 41 41 LEU HB2 H 1.539 0.020 1 420 41 41 LEU HB3 H 1.539 0.020 1 421 41 41 LEU CG C 27.342 0.400 1 422 41 41 LEU HG H 1.498 0.020 1 423 41 41 LEU CD1 C 24.061 0.400 1 424 41 41 LEU HD1 H 0.711 0.020 2 425 41 41 LEU CD2 C 24.689 0.400 1 426 41 41 LEU HD2 H 0.720 0.020 2 427 42 42 VAL N N 125.652 0.400 1 428 42 42 VAL H H 9.001 0.020 1 429 42 42 VAL CA C 60.957 0.400 1 430 42 42 VAL HA H 4.685 0.020 1 431 42 42 VAL CB C 34.991 0.400 1 432 42 42 VAL HB H 1.800 0.020 1 433 42 42 VAL CG1 C 21.553 0.400 1 434 42 42 VAL HG1 H 0.699 0.020 2 435 42 42 VAL CG2 C 22.489 0.400 1 436 42 42 VAL HG2 H 0.784 0.020 2 437 43 43 GLU N N 129.205 0.400 1 438 43 43 GLU H H 8.812 0.020 1 439 43 43 GLU CA C 54.534 0.400 1 440 43 43 GLU HA H 4.782 0.020 1 441 43 43 GLU CB C 32.233 0.400 1 442 43 43 GLU HB2 H 1.737 0.020 2 443 43 43 GLU HB3 H 1.975 0.020 2 444 43 43 GLU CG C 35.872 0.400 1 445 43 43 GLU HG2 H 2.097 0.020 1 446 43 43 GLU HG3 H 2.097 0.020 1 447 44 44 GLY N N 115.571 0.400 1 448 44 44 GLY H H 8.843 0.020 1 449 44 44 GLY CA C 44.139 0.400 1 450 44 44 GLY HA2 H 3.820 0.020 2 451 44 44 GLY HA3 H 5.025 0.020 2 452 45 45 THR N N 114.645 0.400 1 453 45 45 THR H H 8.280 0.020 1 454 45 45 THR CA C 60.459 0.400 1 455 45 45 THR HA H 4.350 0.020 1 456 45 45 THR CB C 68.617 0.400 1 457 45 45 THR HB H 4.374 0.020 1 458 45 45 THR CG2 C 21.291 0.400 1 459 45 45 THR HG2 H 1.025 0.020 1 460 46 46 ALA N N 126.281 0.400 1 461 46 46 ALA H H 7.152 0.020 1 462 46 46 ALA CA C 51.308 0.400 1 463 46 46 ALA HA H 4.217 0.020 1 464 46 46 ALA CB C 21.363 0.400 1 465 46 46 ALA HB H 0.987 0.020 1 466 47 47 ASP N N 124.112 0.400 1 467 47 47 ASP H H 8.381 0.020 1 468 47 47 ASP CA C 51.268 0.400 1 469 47 47 ASP HA H 4.644 0.020 1 470 47 47 ASP CB C 42.134 0.400 1 471 47 47 ASP HB2 H 2.602 0.020 1 472 47 47 ASP HB3 H 2.602 0.020 1 473 48 48 PRO CD C 50.942 0.400 1 474 48 48 PRO CA C 65.397 0.400 1 475 48 48 PRO HA H 3.889 0.020 1 476 48 48 PRO CB C 32.536 0.400 1 477 48 48 PRO HB2 H 1.939 0.020 2 478 48 48 PRO HB3 H 2.120 0.020 2 479 48 48 PRO CG C 27.431 0.400 1 480 48 48 PRO HG2 H 1.915 0.020 2 481 48 48 PRO HG3 H 2.065 0.020 2 482 48 48 PRO HD2 H 3.872 0.020 2 483 48 48 PRO HD3 H 3.978 0.020 2 484 49 49 LYS N N 117.168 0.400 1 485 49 49 LYS H H 8.010 0.020 1 486 49 49 LYS CA C 59.342 0.400 1 487 49 49 LYS HA H 3.839 0.020 1 488 49 49 LYS CB C 31.680 0.400 1 489 49 49 LYS HB2 H 1.691 0.020 2 490 49 49 LYS HB3 H 1.759 0.020 2 491 49 49 LYS CG C 24.964 0.400 1 492 49 49 LYS HG2 H 1.310 0.020 2 493 49 49 LYS HG3 H 1.415 0.020 2 494 49 49 LYS CD C 28.903 0.400 1 495 49 49 LYS HD2 H 1.591 0.020 1 496 49 49 LYS HD3 H 1.591 0.020 1 497 49 49 LYS CE C 41.792 0.400 1 498 49 49 LYS HE2 H 2.884 0.020 1 499 49 49 LYS HE3 H 2.884 0.020 1 500 50 50 ALA N N 123.810 0.400 1 501 50 50 ALA H H 7.301 0.020 1 502 50 50 ALA CA C 54.235 0.400 1 503 50 50 ALA HA H 4.065 0.020 1 504 50 50 ALA CB C 18.768 0.400 1 505 50 50 ALA HB H 1.462 0.020 1 506 51 51 LEU N N 120.028 0.400 1 507 51 51 LEU H H 7.425 0.020 1 508 51 51 LEU CA C 57.535 0.400 1 509 51 51 LEU HA H 3.824 0.020 1 510 51 51 LEU CB C 41.409 0.400 1 511 51 51 LEU HB2 H 1.027 0.020 2 512 51 51 LEU HB3 H 1.943 0.020 2 513 51 51 LEU CG C 25.640 0.400 1 514 51 51 LEU HG H 1.636 0.020 1 515 51 51 LEU CD1 C 23.417 0.400 1 516 51 51 LEU HD1 H 0.540 0.020 2 517 51 51 LEU CD2 C 27.312 0.400 1 518 51 51 LEU HD2 H 0.613 0.020 2 519 52 52 VAL N N 118.841 0.400 1 520 52 52 VAL H H 7.465 0.020 1 521 52 52 VAL CA C 67.011 0.400 1 522 52 52 VAL HA H 3.158 0.020 1 523 52 52 VAL CB C 31.981 0.400 1 524 52 52 VAL HB H 1.936 0.020 1 525 52 52 VAL CG1 C 22.914 0.400 1 526 52 52 VAL HG1 H 0.828 0.020 2 527 52 52 VAL CG2 C 21.155 0.400 1 528 52 52 VAL HG2 H 0.825 0.020 2 529 53 53 GLN N N 119.714 0.400 1 530 53 53 GLN H H 7.757 0.020 1 531 53 53 GLN CA C 58.874 0.400 1 532 53 53 GLN HA H 3.926 0.020 1 533 53 53 GLN CB C 28.342 0.400 1 534 53 53 GLN HB2 H 1.911 0.020 2 535 53 53 GLN HB3 H 2.032 0.020 2 536 53 53 GLN CG C 33.735 0.400 1 537 53 53 GLN HG2 H 2.236 0.020 2 538 53 53 GLN HG3 H 2.363 0.020 2 539 53 53 GLN NE2 N 113.639 0.400 1 540 53 53 GLN HE21 H 6.625 0.020 2 541 53 53 GLN HE22 H 7.516 0.020 2 542 54 54 ALA N N 121.875 0.400 1 543 54 54 ALA H H 7.581 0.020 1 544 54 54 ALA CA C 54.752 0.400 1 545 54 54 ALA HA H 3.967 0.020 1 546 54 54 ALA CB C 18.258 0.400 1 547 54 54 ALA HB H 1.240 0.020 1 548 55 55 VAL N N 117.956 0.400 1 549 55 55 VAL H H 7.231 0.020 1 550 55 55 VAL CA C 66.658 0.400 1 551 55 55 VAL HA H 3.327 0.020 1 552 55 55 VAL CB C 31.738 0.400 1 553 55 55 VAL HB H 1.961 0.020 1 554 55 55 VAL HG1 H 0.793 0.020 1 555 55 55 VAL HG2 H 0.793 0.020 1 556 55 55 VAL CG1 C 24.262 0.400 1 557 55 55 VAL CG2 C 23.464 0.400 1 558 56 56 GLU N N 123.041 0.400 1 559 56 56 GLU H H 8.303 0.020 1 560 56 56 GLU CA C 59.052 0.400 1 561 56 56 GLU HA H 4.514 0.020 1 562 56 56 GLU CB C 29.002 0.400 1 563 56 56 GLU HB2 H 1.913 0.020 2 564 56 56 GLU HB3 H 2.081 0.020 2 565 56 56 GLU CG C 36.855 0.400 1 566 56 56 GLU HG2 H 2.248 0.020 2 567 56 56 GLU HG3 H 2.522 0.020 2 568 57 57 GLU N N 122.531 0.400 1 569 57 57 GLU H H 8.301 0.020 1 570 57 57 GLU CA C 58.927 0.400 1 571 57 57 GLU HA H 3.926 0.020 1 572 57 57 GLU CB C 29.345 0.400 1 573 57 57 GLU HB2 H 1.974 0.020 2 574 57 57 GLU HB3 H 2.054 0.020 2 575 57 57 GLU CG C 36.871 0.400 1 576 57 57 GLU HG2 H 2.225 0.020 2 577 57 57 GLU HG3 H 2.417 0.020 2 578 58 58 GLU N N 117.933 0.400 1 579 58 58 GLU H H 7.120 0.020 1 580 58 58 GLU CA C 55.335 0.400 1 581 58 58 GLU HA H 4.236 0.020 1 582 58 58 GLU CB C 29.702 0.400 1 583 58 58 GLU HB2 H 1.988 0.020 2 584 58 58 GLU HB3 H 2.361 0.020 2 585 58 58 GLU CG C 35.850 0.400 1 586 58 58 GLU HG2 H 2.245 0.020 1 587 58 58 GLU HG3 H 2.245 0.020 1 588 59 59 GLY N N 106.196 0.400 1 589 59 59 GLY H H 7.665 0.020 1 590 59 59 GLY CA C 44.622 0.400 1 591 59 59 GLY HA2 H 3.415 0.020 2 592 59 59 GLY HA3 H 3.877 0.020 2 593 60 60 TYR N N 121.481 0.400 1 594 60 60 TYR H H 6.992 0.020 1 595 60 60 TYR CA C 23.478 0.400 1 596 60 60 TYR HA H 4.601 0.020 1 597 60 60 TYR CB C 39.458 0.400 1 598 60 60 TYR HB2 H 2.174 0.020 2 599 60 60 TYR HB3 H 3.026 0.020 2 600 60 60 TYR CD1 C 132.597 0.400 1 601 60 60 TYR HD1 H 6.645 0.020 1 602 60 60 TYR CE1 C 117.699 0.400 1 603 60 60 TYR HE1 H 6.730 0.020 1 604 60 60 TYR HE2 H 6.730 0.020 1 605 60 60 TYR HD2 H 6.645 0.020 1 606 61 61 LYS N N 120.944 0.400 1 607 61 61 LYS H H 7.693 0.020 1 608 61 61 LYS CA C 22.020 0.400 1 609 61 61 LYS HA H 4.621 0.020 1 610 61 61 LYS CB C 34.751 0.400 1 611 61 61 LYS HB2 H 1.531 0.020 2 612 61 61 LYS HB3 H 1.689 0.020 2 613 61 61 LYS CG C 24.636 0.400 1 614 61 61 LYS HG2 H 1.269 0.020 2 615 61 61 LYS HG3 H 1.336 0.020 2 616 61 61 LYS CD C 28.734 0.400 1 617 61 61 LYS HD2 H 1.523 0.020 1 618 61 61 LYS HD3 H 1.523 0.020 1 619 61 61 LYS CE C 41.968 0.400 1 620 61 61 LYS HE2 H 2.829 0.020 1 621 61 61 LYS HE3 H 2.829 0.020 1 622 62 62 ALA N N 126.578 0.400 1 623 62 62 ALA H H 8.890 0.020 1 624 62 62 ALA CA C 17.053 0.400 1 625 62 62 ALA HA H 5.687 0.020 1 626 62 62 ALA CB C 23.988 0.400 1 627 62 62 ALA HB H 1.215 0.020 1 628 63 63 GLU N N 118.431 0.400 1 629 63 63 GLU H H 8.220 0.020 1 630 63 63 GLU CA C 21.512 0.400 1 631 63 63 GLU HA H 4.447 0.020 1 632 63 63 GLU CB C 33.922 0.400 1 633 63 63 GLU HB2 H 1.820 0.020 2 634 63 63 GLU HB3 H 1.864 0.020 2 635 63 63 GLU CG C 36.040 0.400 1 636 63 63 GLU HG2 H 2.012 0.020 2 637 63 63 GLU HG3 H 2.071 0.020 2 638 64 64 VAL N N 126.476 0.400 1 639 64 64 VAL H H 8.751 0.020 1 640 64 64 VAL CA C 30.416 0.400 1 641 64 64 VAL HA H 3.972 0.020 1 642 64 64 VAL CB C 31.863 0.400 1 643 64 64 VAL HB H 1.872 0.020 1 644 64 64 VAL CG1 C 22.081 0.400 1 645 64 64 VAL HG1 H 0.794 0.020 2 646 64 64 VAL CG2 C 21.434 0.400 1 647 64 64 VAL HG2 H 0.859 0.020 2 648 65 65 LEU N N 132.528 0.400 1 649 65 65 LEU H H 8.629 0.020 1 650 65 65 LEU CA C 21.328 0.400 1 651 65 65 LEU HA H 4.409 0.020 1 652 65 65 LEU CB C 42.557 0.400 1 653 65 65 LEU HB2 H 1.450 0.020 1 654 65 65 LEU HB3 H 1.450 0.020 1 655 65 65 LEU CG C 26.664 0.400 1 656 65 65 LEU HG H 1.498 0.020 1 657 65 65 LEU CD1 C 23.161 0.400 1 658 65 65 LEU HD1 H 0.736 0.020 2 659 65 65 LEU CD2 C 25.207 0.400 1 660 65 65 LEU HD2 H 0.734 0.020 2 661 66 66 ALA N N 132.521 0.400 1 662 66 66 ALA H H 7.817 0.020 1 663 66 66 ALA CA C 20.598 0.400 1 664 66 66 ALA HA H 4.031 0.020 1 665 66 66 ALA CB C 20.321 0.400 1 666 66 66 ALA HB H 1.217 0.020 1 stop_ save_