data_19235 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Aha1 dimer from Colwellia psychrerythraea ; _BMRB_accession_number 19235 _BMRB_flat_file_name bmr19235.str _Entry_type original _Submission_date 2013-05-09 _Accession_date 2013-05-09 _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 Rossi Paolo . . 2 Sgourakis Nikolaos G. . 3 Shi Lei . . 4 Liu Gaohua . . 5 Barbieri Christopher M. . 6 Lee Hsiau-Wei . . 7 Grant Thomas D. . 8 Luft Joseph R. . 9 Xiao Rong . . 10 Acton Thomas B. . 11 Montelione Gaetano T. . 12 Snell Edward H. . 13 Baker David . . 14 Lange Oliver A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 774 "13C chemical shifts" 603 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-03 original author . stop_ _Original_release_date 2013-09-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discriminating the Symmetric Dimer Interface of the 33kDa Aha1 Domain by combining NMR and SAXS data in a hybrid method' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi Paolo . . 2 Sgourakis Nikolaos G. . 3 Shi Lei . . 4 Liu Gaohua . . 5 Barbieri Christopher M. . 6 Lee Hsiau-Wei . . 7 Grant Thomas D. . 8 Luft Joseph R. . 9 Xiao Rong . . 10 Acton Thomas B. . 11 Montelione Gaetano T. . 12 Snell Edward H. . 13 Baker David . . 14 Lange Oliver A. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Aha1 dimer from Colwellia psychrerythraea' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Aha1 chain 1' $entity 'Aha1 chain 2' $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 entity _Molecular_mass 15135.344 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 154 _Mol_residue_sequence ; MVNINHRIGIKASPEKIYQA LTTDDGLKKWWTNDISGAGV VGSTIKFRFNGGGPDFKVTK LIPNKTVCWQHAGNMPESWM GTEISFQLETVENQTFVRFT HSNWHETTDFMAHCNTKWAV FLLSLKDALEIGKGTPFPND IQIDHSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 ASN 4 ILE 5 ASN 6 HIS 7 ARG 8 ILE 9 GLY 10 ILE 11 LYS 12 ALA 13 SER 14 PRO 15 GLU 16 LYS 17 ILE 18 TYR 19 GLN 20 ALA 21 LEU 22 THR 23 THR 24 ASP 25 ASP 26 GLY 27 LEU 28 LYS 29 LYS 30 TRP 31 TRP 32 THR 33 ASN 34 ASP 35 ILE 36 SER 37 GLY 38 ALA 39 GLY 40 VAL 41 VAL 42 GLY 43 SER 44 THR 45 ILE 46 LYS 47 PHE 48 ARG 49 PHE 50 ASN 51 GLY 52 GLY 53 GLY 54 PRO 55 ASP 56 PHE 57 LYS 58 VAL 59 THR 60 LYS 61 LEU 62 ILE 63 PRO 64 ASN 65 LYS 66 THR 67 VAL 68 CYS 69 TRP 70 GLN 71 HIS 72 ALA 73 GLY 74 ASN 75 MET 76 PRO 77 GLU 78 SER 79 TRP 80 MET 81 GLY 82 THR 83 GLU 84 ILE 85 SER 86 PHE 87 GLN 88 LEU 89 GLU 90 THR 91 VAL 92 GLU 93 ASN 94 GLN 95 THR 96 PHE 97 VAL 98 ARG 99 PHE 100 THR 101 HIS 102 SER 103 ASN 104 TRP 105 HIS 106 GLU 107 THR 108 THR 109 ASP 110 PHE 111 MET 112 ALA 113 HIS 114 CYS 115 ASN 116 THR 117 LYS 118 TRP 119 ALA 120 VAL 121 PHE 122 LEU 123 LEU 124 SER 125 LEU 126 LYS 127 ASP 128 ALA 129 LEU 130 GLU 131 ILE 132 GLY 133 LYS 134 GLY 135 THR 136 PRO 137 PHE 138 PRO 139 ASN 140 ASP 141 ILE 142 GLN 143 ILE 144 ASP 145 HIS 146 SER 147 LEU 148 GLU 149 HIS 150 HIS 151 HIS 152 HIS 153 HIS 154 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 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 2M89 "Solution Structure Of The Aha1 Dimer From Colwellia Psychrerythraea" 87.01 134 100.00 100.00 2.24e-93 GB AAZ25891 "Aha1 domain protein [Colwellia psychrerythraea 34H]" 94.81 146 100.00 100.00 3.73e-103 REF WP_011042520 "Aha1 domain-containing protein [Colwellia psychrerythraea]" 94.81 146 100.00 100.00 3.73e-103 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Colwellia psychrerythraea' 28229 Bacteria . Colwellia psychrerythraea 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 . pET21_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM TRIS-HCl, 100 mM NaCl, 5 mM DTT, 50uM DSS, 10% 2H2O at pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.3 mM '[U-100% 13C; U-100% 15N]' TRIS-HCl 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10 mM TRIS-HCl, 100 mM NaCl, 5 mM DTT, 50uM DSS, 10% 2H2O at pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-2H,13C,15N]; Ile 1-[13CH3]; Leu,Val-[13CH3]' TRIS-HCl 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '10 mM TRIS-HCl, 100 mM NaCl, 5 mM DTT, 50uM DSS, 10% 2H2O at pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM [U-5%-13C,100%-15N] TRIS-HCl 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '10 mM TRIS-HCl, 100 mM NaCl, 5 mM DTT, 50uM DSS, 10% 2H2O at pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM [U-5%-13C,100%-15N] 'Pf1 phage' 12.5 mg/mL 'natural abundance' TRIS-HCl 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '10 mM TRIS-HCl, 100 mM NaCl, 5 mM DTT, 50uM DSS, 10% 2H2O at pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM [U-5%-13C,100%-15N] PEG(C5E12) 4.0 % 'natural abundance' TRIS-HCl 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVANCE _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryoprobe save_ save_INOVA _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details cryoprobe 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 273 . 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' '2D 1H-1H TOCSY' '3D HNCO' 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 'Aha1 chain 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 1 1 MET HA H 4.222 . 1 2 1 1 MET HB2 H 2.071 . 2 3 1 1 MET HB3 H 2.106 . 2 4 1 1 MET HG2 H 2.693 . 2 5 1 1 MET HG3 H 2.564 . 2 6 1 1 MET C C 175.600 . 1 7 1 1 MET CA C 55.546 . 1 8 1 1 MET CB C 34.293 . 1 9 1 1 MET CG C 31.697 . 1 10 2 2 VAL H H 8.851 . 1 11 2 2 VAL HA H 4.446 . 1 12 2 2 VAL HB H 1.931 . 1 13 2 2 VAL HG1 H 0.819 . 1 14 2 2 VAL HG2 H 0.642 . 1 15 2 2 VAL C C 174.276 . 1 16 2 2 VAL CA C 60.702 . 1 17 2 2 VAL CB C 35.163 . 1 18 2 2 VAL CG1 C 22.188 . 1 19 2 2 VAL CG2 C 19.573 . 1 20 2 2 VAL N N 117.791 . 1 21 3 3 ASN H H 8.262 . 1 22 3 3 ASN HA H 5.451 . 1 23 3 3 ASN HB2 H 2.262 . 2 24 3 3 ASN HB3 H 2.557 . 2 25 3 3 ASN C C 175.197 . 1 26 3 3 ASN CA C 51.458 . 1 27 3 3 ASN CB C 41.180 . 1 28 3 3 ASN N N 117.814 . 1 29 4 4 ILE H H 8.533 . 1 30 4 4 ILE HA H 3.962 . 1 31 4 4 ILE HB H 2.073 . 1 32 4 4 ILE HG12 H 1.300 . 2 33 4 4 ILE HG13 H 0.803 . 2 34 4 4 ILE HG2 H 1.137 . 1 35 4 4 ILE HD1 H 0.837 . 1 36 4 4 ILE C C 175.278 . 1 37 4 4 ILE CA C 61.011 . 1 38 4 4 ILE CB C 40.337 . 1 39 4 4 ILE CG1 C 27.650 . 1 40 4 4 ILE CG2 C 17.294 . 1 41 4 4 ILE CD1 C 13.835 . 1 42 4 4 ILE N N 121.231 . 1 43 5 5 ASN H H 8.109 . 1 44 5 5 ASN HA H 5.566 . 1 45 5 5 ASN HB2 H 2.385 . 2 46 5 5 ASN HB3 H 2.238 . 2 47 5 5 ASN C C 174.061 . 1 48 5 5 ASN CA C 52.660 . 1 49 5 5 ASN CB C 41.661 . 1 50 5 5 ASN N N 125.228 . 1 51 6 6 HIS H H 9.450 . 1 52 6 6 HIS HA H 5.285 . 1 53 6 6 HIS HB2 H 2.645 . 2 54 6 6 HIS HB3 H 2.949 . 2 55 6 6 HIS HD2 H 6.538 . 1 56 6 6 HIS HE1 H 7.393 . 1 57 6 6 HIS C C 177.102 . 1 58 6 6 HIS CA C 55.626 . 1 59 6 6 HIS CB C 38.564 . 1 60 6 6 HIS CD2 C 115.055 . 1 61 6 6 HIS CE1 C 137.223 . 1 62 6 6 HIS N N 120.724 . 1 63 7 7 ARG H H 8.973 . 1 64 7 7 ARG HA H 4.839 . 1 65 7 7 ARG HG2 H 1.580 . 2 66 7 7 ARG HG3 H 1.580 . 2 67 7 7 ARG C C 174.633 . 1 68 7 7 ARG CA C 56.600 . 1 69 7 7 ARG CB C 33.582 . 1 70 7 7 ARG CG C 27.310 . 1 71 7 7 ARG N N 124.674 . 1 72 8 8 ILE H H 8.405 . 1 73 8 8 ILE HG12 H 1.602 . 2 74 8 8 ILE HG13 H 1.136 . 2 75 8 8 ILE HD1 H 0.787 . 1 76 8 8 ILE CG1 C 27.650 . 1 77 8 8 ILE CD1 C 15.745 . 1 78 8 8 ILE N N 120.886 . 1 79 10 10 ILE H H 8.604 . 1 80 10 10 ILE HA H 3.683 . 1 81 10 10 ILE HB H 1.677 . 1 82 10 10 ILE HG12 H 1.614 . 2 83 10 10 ILE HG13 H 1.562 . 2 84 10 10 ILE HG2 H 0.877 . 1 85 10 10 ILE HD1 H 0.601 . 1 86 10 10 ILE C C 177.081 . 1 87 10 10 ILE CA C 59.803 . 1 88 10 10 ILE CB C 40.775 . 1 89 10 10 ILE CG1 C 27.274 . 1 90 10 10 ILE CG2 C 18.395 . 1 91 10 10 ILE CD1 C 13.679 . 1 92 10 10 ILE N N 120.117 . 1 93 11 11 LYS H H 10.550 . 1 94 11 11 LYS HA H 4.491 . 1 95 11 11 LYS HB2 H 1.688 . 2 96 11 11 LYS HB3 H 1.689 . 2 97 11 11 LYS HG2 H 1.380 . 2 98 11 11 LYS HG3 H 1.370 . 2 99 11 11 LYS HD2 H 1.610 . 2 100 11 11 LYS HD3 H 1.610 . 2 101 11 11 LYS HE2 H 2.756 . 2 102 11 11 LYS HE3 H 2.753 . 2 103 11 11 LYS C C 174.943 . 1 104 11 11 LYS CA C 55.104 . 1 105 11 11 LYS CB C 29.081 . 1 106 11 11 LYS CG C 24.910 . 1 107 11 11 LYS CD C 28.780 . 1 108 11 11 LYS CE C 41.780 . 1 109 11 11 LYS N N 133.535 . 1 110 12 12 ALA H H 7.933 . 1 111 12 12 ALA HA H 4.521 . 1 112 12 12 ALA HB H 1.206 . 1 113 12 12 ALA C C 176.178 . 1 114 12 12 ALA CA C 50.764 . 1 115 12 12 ALA CB C 22.027 . 1 116 12 12 ALA N N 123.135 . 1 117 13 13 SER H H 8.492 . 1 118 13 13 SER HA H 4.588 . 1 119 13 13 SER HB2 H 3.990 . 2 120 13 13 SER HB3 H 4.371 . 2 121 13 13 SER C C 174.197 . 1 122 13 13 SER CA C 56.147 . 1 123 13 13 SER CB C 62.656 . 1 124 13 13 SER N N 116.710 . 1 125 14 14 PRO HA H 4.052 . 1 126 14 14 PRO HB2 H 2.244 . 2 127 14 14 PRO HB3 H 1.953 . 2 128 14 14 PRO HG2 H 2.171 . 2 129 14 14 PRO HG3 H 2.114 . 2 130 14 14 PRO HD2 H 3.796 . 2 131 14 14 PRO HD3 H 3.939 . 2 132 14 14 PRO C C 178.833 . 1 133 14 14 PRO CA C 65.547 . 1 134 14 14 PRO CB C 31.309 . 1 135 14 14 PRO CG C 28.033 . 1 136 14 14 PRO CD C 49.992 . 1 137 15 15 GLU H H 8.821 . 1 138 15 15 GLU HA H 4.268 . 1 139 15 15 GLU HB2 H 1.910 . 2 140 15 15 GLU HB3 H 2.051 . 2 141 15 15 GLU HG2 H 2.310 . 2 142 15 15 GLU HG3 H 2.310 . 2 143 15 15 GLU C C 180.574 . 1 144 15 15 GLU CA C 59.665 . 1 145 15 15 GLU CB C 28.604 . 1 146 15 15 GLU CG C 36.284 . 1 147 15 15 GLU N N 116.821 . 1 148 16 16 LYS H H 7.634 . 1 149 16 16 LYS HA H 4.031 . 1 150 16 16 LYS HB2 H 2.000 . 2 151 16 16 LYS HB3 H 1.745 . 2 152 16 16 LYS HG2 H 1.419 . 2 153 16 16 LYS HG3 H 1.592 . 2 154 16 16 LYS HD2 H 1.748 . 2 155 16 16 LYS HD3 H 1.747 . 2 156 16 16 LYS HE2 H 3.034 . 2 157 16 16 LYS HE3 H 3.031 . 2 158 16 16 LYS C C 181.277 . 1 159 16 16 LYS CA C 58.732 . 1 160 16 16 LYS CB C 31.917 . 1 161 16 16 LYS CG C 25.604 . 1 162 16 16 LYS CD C 28.978 . 1 163 16 16 LYS CE C 41.780 . 1 164 16 16 LYS N N 120.446 . 1 165 17 17 ILE H H 7.797 . 1 166 17 17 ILE HA H 3.430 . 1 167 17 17 ILE HB H 1.653 . 1 168 17 17 ILE HG12 H 1.657 . 2 169 17 17 ILE HG13 H 1.656 . 2 170 17 17 ILE HG2 H 0.588 . 1 171 17 17 ILE HD1 H 0.645 . 1 172 17 17 ILE C C 177.873 . 1 173 17 17 ILE CA C 65.049 . 1 174 17 17 ILE CB C 37.569 . 1 175 17 17 ILE CG1 C 28.694 . 1 176 17 17 ILE CG2 C 17.839 . 1 177 17 17 ILE CD1 C 15.240 . 1 178 17 17 ILE N N 120.100 . 1 179 18 18 TYR H H 9.072 . 1 180 18 18 TYR HA H 3.763 . 1 181 18 18 TYR HB2 H 2.910 . 2 182 18 18 TYR HB3 H 3.228 . 2 183 18 18 TYR HD1 H 7.068 . 3 184 18 18 TYR HD2 H 7.075 . 3 185 18 18 TYR C C 181.847 . 1 186 18 18 TYR CA C 62.676 . 1 187 18 18 TYR CB C 39.206 . 1 188 18 18 TYR CD1 C 133.932 . 3 189 18 18 TYR CD2 C 133.932 . 3 190 18 18 TYR N N 119.139 . 1 191 19 19 GLN H H 8.330 . 1 192 19 19 GLN HA H 3.875 . 1 193 19 19 GLN HB2 H 2.192 . 2 194 19 19 GLN HB3 H 2.222 . 2 195 19 19 GLN HG2 H 2.465 . 2 196 19 19 GLN HG3 H 2.646 . 2 197 19 19 GLN C C 178.871 . 1 198 19 19 GLN CA C 59.607 . 1 199 19 19 GLN CB C 28.182 . 1 200 19 19 GLN CG C 34.072 . 1 201 19 19 GLN N N 120.579 . 1 202 20 20 ALA H H 7.451 . 1 203 20 20 ALA HA H 4.126 . 1 204 20 20 ALA HB H 1.514 . 1 205 20 20 ALA C C 177.058 . 1 206 20 20 ALA CA C 54.070 . 1 207 20 20 ALA CB C 17.938 . 1 208 20 20 ALA N N 121.903 . 1 209 21 21 LEU H H 7.061 . 1 210 21 21 LEU HA H 3.821 . 1 211 21 21 LEU HB2 H 1.118 . 2 212 21 21 LEU HB3 H 1.522 . 2 213 21 21 LEU HG H 1.690 . 1 214 21 21 LEU HD1 H 0.058 . 1 215 21 21 LEU HD2 H -0.175 . 1 216 21 21 LEU C C 178.910 . 1 217 21 21 LEU CA C 54.502 . 1 218 21 21 LEU CB C 44.211 . 1 219 21 21 LEU CG C 24.690 . 1 220 21 21 LEU CD1 C 25.445 . 1 221 21 21 LEU CD2 C 21.486 . 1 222 21 21 LEU N N 112.471 . 1 223 22 22 THR H H 7.069 . 1 224 22 22 THR HA H 4.558 . 1 225 22 22 THR HB H 4.314 . 1 226 22 22 THR HG2 H 0.601 . 1 227 22 22 THR C C 175.792 . 1 228 22 22 THR CA C 61.081 . 1 229 22 22 THR CB C 71.747 . 1 230 22 22 THR CG2 C 21.276 . 1 231 22 22 THR N N 100.722 . 1 232 23 23 THR H H 7.308 . 1 233 23 23 THR HA H 4.893 . 1 234 23 23 THR HB H 4.445 . 1 235 23 23 THR HG2 H 1.319 . 1 236 23 23 THR C C 174.449 . 1 237 23 23 THR CA C 58.343 . 1 238 23 23 THR CB C 72.836 . 1 239 23 23 THR CG2 C 21.704 . 1 240 23 23 THR N N 109.777 . 1 241 24 24 ASP H H 9.248 . 1 242 24 24 ASP HA H 4.236 . 1 243 24 24 ASP HB2 H 2.580 . 2 244 24 24 ASP HB3 H 2.416 . 2 245 24 24 ASP C C 179.062 . 1 246 24 24 ASP CA C 58.272 . 1 247 24 24 ASP CB C 39.782 . 1 248 24 24 ASP N N 126.109 . 1 249 25 25 ASP H H 8.640 . 1 250 25 25 ASP HA H 4.270 . 1 251 25 25 ASP HB2 H 2.588 . 2 252 25 25 ASP HB3 H 2.577 . 2 253 25 25 ASP C C 179.453 . 1 254 25 25 ASP CA C 57.105 . 1 255 25 25 ASP CB C 40.404 . 1 256 25 25 ASP N N 114.688 . 1 257 26 26 GLY H H 7.756 . 1 258 26 26 GLY HA2 H 3.898 . 2 259 26 26 GLY HA3 H 3.822 . 2 260 26 26 GLY C C 176.629 . 1 261 26 26 GLY CA C 47.412 . 1 262 26 26 GLY N N 108.020 . 1 263 27 27 LEU H H 8.401 . 1 264 27 27 LEU HA H 4.548 . 1 265 27 27 LEU HB2 H 1.628 . 2 266 27 27 LEU HB3 H 1.573 . 2 267 27 27 LEU HG H 2.017 . 1 268 27 27 LEU HD1 H 0.934 . 1 269 27 27 LEU HD2 H 1.806 . 1 270 27 27 LEU C C 180.999 . 1 271 27 27 LEU CA C 58.155 . 1 272 27 27 LEU CB C 44.308 . 1 273 27 27 LEU CG C 27.863 . 1 274 27 27 LEU CD1 C 25.141 . 1 275 27 27 LEU CD2 C 25.819 . 1 276 27 27 LEU N N 124.486 . 1 277 28 28 LYS H H 7.864 . 1 278 28 28 LYS HA H 4.265 . 1 279 28 28 LYS HB2 H 1.790 . 2 280 28 28 LYS HB3 H 1.780 . 2 281 28 28 LYS HG2 H 1.596 . 2 282 28 28 LYS HG3 H 1.592 . 2 283 28 28 LYS HD2 H 1.603 . 2 284 28 28 LYS HD3 H 1.744 . 2 285 28 28 LYS HE2 H 2.983 . 2 286 28 28 LYS HE3 H 2.950 . 2 287 28 28 LYS C C 179.269 . 1 288 28 28 LYS CA C 56.947 . 1 289 28 28 LYS CB C 33.645 . 1 290 28 28 LYS CG C 24.910 . 1 291 28 28 LYS CD C 30.448 . 1 292 28 28 LYS CE C 42.580 . 1 293 28 28 LYS N N 118.482 . 1 294 29 29 LYS H H 7.666 . 1 295 29 29 LYS HA H 4.195 . 1 296 29 29 LYS HB2 H 1.919 . 2 297 29 29 LYS HB3 H 2.275 . 2 298 29 29 LYS HG2 H 2.102 . 2 299 29 29 LYS HG3 H 1.643 . 2 300 29 29 LYS HD2 H 1.749 . 2 301 29 29 LYS HD3 H 1.791 . 2 302 29 29 LYS HE2 H 3.017 . 2 303 29 29 LYS HE3 H 3.021 . 2 304 29 29 LYS C C 178.869 . 1 305 29 29 LYS CA C 57.826 . 1 306 29 29 LYS CB C 32.849 . 1 307 29 29 LYS CG C 25.307 . 1 308 29 29 LYS CD C 29.114 . 1 309 29 29 LYS CE C 41.780 . 1 310 29 29 LYS N N 113.309 . 1 311 30 30 TRP H H 7.427 . 1 312 30 30 TRP HA H 5.260 . 1 313 30 30 TRP HB2 H 3.590 . 2 314 30 30 TRP HB3 H 2.624 . 2 315 30 30 TRP HD1 H 7.515 . 1 316 30 30 TRP HE1 H 10.114 . 1 317 30 30 TRP HE3 H 7.728 . 1 318 30 30 TRP HZ2 H 7.331 . 1 319 30 30 TRP HZ3 H 6.484 . 1 320 30 30 TRP HH2 H 6.811 . 1 321 30 30 TRP C C 176.975 . 1 322 30 30 TRP CA C 55.592 . 1 323 30 30 TRP CB C 31.448 . 1 324 30 30 TRP CD1 C 128.597 . 1 325 30 30 TRP CE3 C 120.964 . 1 326 30 30 TRP CZ2 C 114.128 . 1 327 30 30 TRP CZ3 C 120.162 . 1 328 30 30 TRP CH2 C 122.995 . 1 329 30 30 TRP N N 108.469 . 1 330 30 30 TRP NE1 N 130.233 . 1 331 31 31 TRP H H 7.525 . 1 332 31 31 TRP HA H 5.231 . 1 333 31 31 TRP HB2 H 2.290 . 2 334 31 31 TRP HB3 H 1.040 . 2 335 31 31 TRP HD1 H 5.630 . 1 336 31 31 TRP HE1 H 10.461 . 1 337 31 31 TRP HZ2 H 7.133 . 1 338 31 31 TRP HH2 H 6.969 . 1 339 31 31 TRP C C 175.907 . 1 340 31 31 TRP CA C 56.687 . 1 341 31 31 TRP CB C 28.988 . 1 342 31 31 TRP CD1 C 123.358 . 1 343 31 31 TRP CZ2 C 112.183 . 1 344 31 31 TRP CH2 C 122.626 . 1 345 31 31 TRP N N 124.489 . 1 346 31 31 TRP NE1 N 128.659 . 1 347 32 32 THR H H 6.582 . 1 348 32 32 THR HA H 5.064 . 1 349 32 32 THR HB H 3.463 . 1 350 32 32 THR HG2 H 0.154 . 1 351 32 32 THR C C 171.071 . 1 352 32 32 THR CA C 57.486 . 1 353 32 32 THR CB C 67.302 . 1 354 32 32 THR CG2 C 18.656 . 1 355 32 32 THR N N 107.670 . 1 356 33 33 ASN H H 8.281 . 1 357 33 33 ASN HA H 4.715 . 1 358 33 33 ASN HB2 H 3.010 . 2 359 33 33 ASN HB3 H 3.201 . 2 360 33 33 ASN C C 176.424 . 1 361 33 33 ASN CA C 54.187 . 1 362 33 33 ASN CB C 37.878 . 1 363 33 33 ASN N N 118.705 . 1 364 34 34 ASP H H 6.751 . 1 365 34 34 ASP HA H 4.730 . 1 366 34 34 ASP HB2 H 2.849 . 2 367 34 34 ASP HB3 H 2.098 . 2 368 34 34 ASP C C 174.163 . 1 369 34 34 ASP CA C 52.699 . 1 370 34 34 ASP CB C 40.440 . 1 371 34 34 ASP N N 121.174 . 1 372 35 35 ILE H H 6.805 . 1 373 35 35 ILE HA H 4.563 . 1 374 35 35 ILE HB H 1.763 . 1 375 35 35 ILE HG12 H 1.759 . 2 376 35 35 ILE HG13 H 1.250 . 2 377 35 35 ILE HG2 H 0.304 . 1 378 35 35 ILE HD1 H 0.759 . 1 379 35 35 ILE C C 175.512 . 1 380 35 35 ILE CA C 60.429 . 1 381 35 35 ILE CB C 42.109 . 1 382 35 35 ILE CG1 C 27.906 . 1 383 35 35 ILE CG2 C 16.657 . 1 384 35 35 ILE CD1 C 16.171 . 1 385 35 35 ILE N N 120.932 . 1 386 36 36 SER H H 7.508 . 1 387 36 36 SER HA H 4.600 . 1 388 36 36 SER HB2 H 3.680 . 2 389 36 36 SER HB3 H 3.629 . 2 390 36 36 SER C C 174.509 . 1 391 36 36 SER CA C 56.936 . 1 392 36 36 SER CB C 65.556 . 1 393 36 36 SER N N 117.993 . 1 394 37 37 GLY H H 8.914 . 1 395 37 37 GLY HA2 H 3.573 . 2 396 37 37 GLY HA3 H 4.887 . 2 397 37 37 GLY C C 175.786 . 1 398 37 37 GLY CA C 44.868 . 1 399 37 37 GLY N N 112.153 . 1 400 38 38 ALA H H 10.037 . 1 401 38 38 ALA HA H 3.649 . 1 402 38 38 ALA HB H 1.078 . 1 403 38 38 ALA C C 179.569 . 1 404 38 38 ALA CA C 54.299 . 1 405 38 38 ALA CB C 17.266 . 1 406 38 38 ALA N N 125.303 . 1 407 39 39 GLY H H 6.982 . 1 408 39 39 GLY HA2 H 4.115 . 2 409 39 39 GLY HA3 H 4.196 . 2 410 39 39 GLY C C 175.023 . 1 411 39 39 GLY CA C 45.930 . 1 412 39 39 GLY N N 110.076 . 1 413 40 40 VAL H H 7.857 . 1 414 40 40 VAL HA H 4.284 . 1 415 40 40 VAL HB H 2.607 . 1 416 40 40 VAL HG1 H 1.123 . 1 417 40 40 VAL HG2 H 0.944 . 1 418 40 40 VAL C C 177.795 . 1 419 40 40 VAL CA C 61.133 . 1 420 40 40 VAL CB C 32.878 . 1 421 40 40 VAL CG1 C 21.371 . 2 422 40 40 VAL CG2 C 16.988 . 2 423 40 40 VAL N N 114.196 . 1 424 41 41 VAL H H 8.469 . 1 425 41 41 VAL HA H 3.568 . 1 426 41 41 VAL HB H 2.030 . 1 427 41 41 VAL HG1 H 1.036 . 1 428 41 41 VAL HG2 H 1.134 . 1 429 41 41 VAL C C 177.788 . 1 430 41 41 VAL CA C 66.196 . 1 431 41 41 VAL CB C 31.188 . 1 432 41 41 VAL CG1 C 21.163 . 2 433 41 41 VAL CG2 C 23.403 . 2 434 41 41 VAL N N 120.950 . 1 435 42 42 GLY H H 9.266 . 1 436 42 42 GLY HA2 H 3.619 . 2 437 42 42 GLY HA3 H 4.641 . 2 438 42 42 GLY C C 176.032 . 1 439 42 42 GLY CA C 44.392 . 1 440 42 42 GLY N N 116.155 . 1 441 43 43 SER H H 8.408 . 1 442 43 43 SER HA H 4.385 . 1 443 43 43 SER HB2 H 4.223 . 2 444 43 43 SER HB3 H 3.832 . 2 445 43 43 SER C C 173.302 . 1 446 43 43 SER CA C 59.910 . 1 447 43 43 SER CB C 63.931 . 1 448 43 43 SER N N 118.352 . 1 449 44 44 THR H H 8.386 . 1 450 44 44 THR HA H 4.815 . 1 451 44 44 THR HB H 3.831 . 1 452 44 44 THR HG2 H 0.833 . 1 453 44 44 THR C C 173.450 . 1 454 44 44 THR CA C 62.444 . 1 455 44 44 THR CB C 69.663 . 1 456 44 44 THR CG2 C 21.068 . 1 457 44 44 THR N N 118.418 . 1 458 45 45 ILE H H 9.423 . 1 459 45 45 ILE HA H 3.838 . 1 460 45 45 ILE HB H 1.129 . 1 461 45 45 ILE HG12 H 0.033 . 2 462 45 45 ILE HG13 H 1.297 . 2 463 45 45 ILE HG2 H -0.353 . 1 464 45 45 ILE HD1 H 0.351 . 1 465 45 45 ILE C C 176.164 . 1 466 45 45 ILE CA C 60.423 . 1 467 45 45 ILE CB C 37.533 . 1 468 45 45 ILE CG1 C 26.368 . 1 469 45 45 ILE CG2 C 19.154 . 1 470 45 45 ILE CD1 C 13.023 . 1 471 45 45 ILE N N 127.861 . 1 472 46 46 LYS H H 8.388 . 1 473 46 46 LYS HA H 4.523 . 1 474 46 46 LYS HB2 H 1.045 . 2 475 46 46 LYS HB3 H 1.492 . 2 476 46 46 LYS HG2 H 1.181 . 2 477 46 46 LYS HG3 H 1.172 . 2 478 46 46 LYS HD2 H 1.433 . 2 479 46 46 LYS HD3 H 1.429 . 2 480 46 46 LYS HE2 H 2.795 . 2 481 46 46 LYS HE3 H 2.797 . 2 482 46 46 LYS C C 176.574 . 1 483 46 46 LYS CA C 55.626 . 1 484 46 46 LYS CB C 31.949 . 1 485 46 46 LYS CG C 24.205 . 1 486 46 46 LYS CD C 29.503 . 1 487 46 46 LYS CE C 41.780 . 1 488 46 46 LYS N N 125.403 . 1 489 47 47 PHE H H 8.026 . 1 490 47 47 PHE HA H 4.401 . 1 491 47 47 PHE HB2 H 2.811 . 2 492 47 47 PHE HB3 H 2.790 . 2 493 47 47 PHE HD1 H 6.580 . 3 494 47 47 PHE HD2 H 6.589 . 3 495 47 47 PHE HZ H 6.629 . 1 496 47 47 PHE C C 177.107 . 1 497 47 47 PHE CA C 57.154 . 1 498 47 47 PHE CB C 39.637 . 1 499 47 47 PHE CD1 C 132.097 . 3 500 47 47 PHE CD2 C 132.064 . 3 501 47 47 PHE CZ C 129.464 . 1 502 47 47 PHE N N 124.081 . 1 503 48 48 ARG H H 8.521 . 1 504 48 48 ARG HA H 4.560 . 1 505 48 48 ARG HB2 H 1.793 . 2 506 48 48 ARG HB3 H 1.780 . 2 507 48 48 ARG HG2 H 1.580 . 2 508 48 48 ARG HG3 H 1.580 . 2 509 48 48 ARG C C 175.042 . 1 510 48 48 ARG CA C 52.582 . 1 511 48 48 ARG CB C 32.558 . 1 512 48 48 ARG CG C 27.310 . 1 513 48 48 ARG N N 121.376 . 1 514 49 49 PHE H H 8.649 . 1 515 49 49 PHE HA H 3.799 . 1 516 49 49 PHE HB2 H 2.528 . 2 517 49 49 PHE HB3 H 2.536 . 2 518 49 49 PHE HD2 H 6.592 . 3 519 49 49 PHE C C 175.580 . 1 520 49 49 PHE CA C 55.306 . 1 521 49 49 PHE CB C 37.110 . 1 522 49 49 PHE N N 121.884 . 1 523 50 50 ASN H H 9.296 . 1 524 50 50 ASN HA H 4.412 . 1 525 50 50 ASN HB2 H 2.934 . 2 526 50 50 ASN HB3 H 3.283 . 2 527 50 50 ASN C C 177.277 . 1 528 50 50 ASN CA C 54.317 . 1 529 50 50 ASN CB C 37.124 . 1 530 50 50 ASN N N 121.994 . 1 531 51 51 GLY H H 8.532 . 1 532 51 51 GLY HA2 H 3.609 . 2 533 51 51 GLY HA3 H 4.279 . 2 534 51 51 GLY C C 175.077 . 1 535 51 51 GLY CA C 45.628 . 1 536 51 51 GLY N N 103.211 . 1 537 52 52 GLY H H 7.215 . 1 538 52 52 GLY HA2 H 3.614 . 2 539 52 52 GLY HA3 H 4.611 . 2 540 52 52 GLY C C 173.770 . 1 541 52 52 GLY CA C 43.487 . 1 542 52 52 GLY N N 106.323 . 1 543 53 53 GLY H H 8.412 . 1 544 53 53 GLY HA2 H 5.067 . 2 545 53 53 GLY HA3 H 3.817 . 2 546 53 53 GLY C C 169.984 . 1 547 53 53 GLY CA C 45.504 . 1 548 53 53 GLY N N 109.867 . 1 549 54 54 PRO HA H 5.363 . 1 550 54 54 PRO HB2 H 2.268 . 2 551 54 54 PRO HG2 H 1.930 . 2 552 54 54 PRO HG3 H 1.920 . 2 553 54 54 PRO C C 175.960 . 1 554 54 54 PRO CA C 62.635 . 1 555 54 54 PRO CB C 33.340 . 1 556 54 54 PRO CG C 27.140 . 1 557 55 55 ASP H H 6.732 . 1 558 55 55 ASP HA H 5.778 . 1 559 55 55 ASP HB2 H 2.377 . 2 560 55 55 ASP HB3 H 2.045 . 2 561 55 55 ASP C C 176.144 . 1 562 55 55 ASP CA C 51.576 . 1 563 55 55 ASP CB C 41.471 . 1 564 55 55 ASP N N 118.374 . 1 565 56 56 PHE H H 9.140 . 1 566 56 56 PHE HA H 5.083 . 1 567 56 56 PHE HB2 H 2.364 . 2 568 56 56 PHE HB3 H 2.318 . 2 569 56 56 PHE HD1 H 7.389 . 3 570 56 56 PHE HD2 H 7.396 . 3 571 56 56 PHE C C 175.088 . 1 572 56 56 PHE CA C 57.362 . 1 573 56 56 PHE CB C 43.296 . 1 574 56 56 PHE CD1 C 132.541 . 3 575 56 56 PHE CD2 C 132.508 . 3 576 56 56 PHE N N 116.916 . 1 577 57 57 LYS H H 9.574 . 1 578 57 57 LYS HA H 5.238 . 1 579 57 57 LYS HB2 H 1.853 . 2 580 57 57 LYS HB3 H 1.690 . 2 581 57 57 LYS HG2 H 1.298 . 2 582 57 57 LYS HG3 H 1.329 . 2 583 57 57 LYS HD2 H 1.647 . 2 584 57 57 LYS HD3 H 1.646 . 2 585 57 57 LYS HE2 H 2.931 . 2 586 57 57 LYS HE3 H 2.931 . 2 587 57 57 LYS C C 177.979 . 1 588 57 57 LYS CA C 54.310 . 1 589 57 57 LYS CB C 33.930 . 1 590 57 57 LYS CG C 24.690 . 1 591 57 57 LYS CD C 29.083 . 1 592 57 57 LYS CE C 41.780 . 1 593 57 57 LYS N N 123.219 . 1 594 58 58 VAL H H 9.196 . 1 595 58 58 VAL HA H 4.667 . 1 596 58 58 VAL HB H 2.313 . 1 597 58 58 VAL HG1 H 1.292 . 1 598 58 58 VAL HG2 H 1.146 . 1 599 58 58 VAL C C 178.738 . 1 600 58 58 VAL CA C 63.756 . 1 601 58 58 VAL CB C 31.733 . 1 602 58 58 VAL CG1 C 21.677 . 1 603 58 58 VAL CG2 C 21.251 . 1 604 58 58 VAL N N 127.037 . 1 605 59 59 THR H H 9.470 . 1 606 59 59 THR HA H 4.716 . 1 607 59 59 THR HB H 4.335 . 1 608 59 59 THR HG2 H 1.278 . 1 609 59 59 THR C C 177.001 . 1 610 59 59 THR CA C 62.615 . 1 611 59 59 THR CB C 69.528 . 1 612 59 59 THR CG2 C 23.169 . 1 613 59 59 THR N N 120.775 . 1 614 60 60 LYS H H 7.819 . 1 615 60 60 LYS HA H 4.432 . 1 616 60 60 LYS HB2 H 1.944 . 2 617 60 60 LYS HB3 H 1.595 . 2 618 60 60 LYS HG2 H 1.259 . 2 619 60 60 LYS HG3 H 1.569 . 2 620 60 60 LYS HD2 H 1.741 . 2 621 60 60 LYS HD3 H 1.740 . 2 622 60 60 LYS HE2 H 3.007 . 2 623 60 60 LYS HE3 H 3.008 . 2 624 60 60 LYS C C 174.225 . 1 625 60 60 LYS CA C 57.919 . 1 626 60 60 LYS CB C 35.331 . 1 627 60 60 LYS CG C 24.910 . 1 628 60 60 LYS CD C 28.780 . 1 629 60 60 LYS CE C 41.780 . 1 630 60 60 LYS N N 123.315 . 1 631 61 61 LEU H H 8.354 . 1 632 61 61 LEU HA H 5.215 . 1 633 61 61 LEU HB2 H 1.904 . 2 634 61 61 LEU HB3 H 1.743 . 2 635 61 61 LEU HG H 1.540 . 1 636 61 61 LEU HD1 H 1.166 . 1 637 61 61 LEU HD2 H 1.375 . 1 638 61 61 LEU C C 177.508 . 1 639 61 61 LEU CA C 54.354 . 1 640 61 61 LEU CB C 44.769 . 1 641 61 61 LEU CG C 26.770 . 1 642 61 61 LEU CD1 C 26.215 . 1 643 61 61 LEU CD2 C 24.629 . 1 644 61 61 LEU N N 125.573 . 1 645 62 62 ILE H H 9.340 . 1 646 62 62 ILE HA H 4.771 . 1 647 62 62 ILE HB H 1.971 . 1 648 62 62 ILE HG12 H 1.501 . 2 649 62 62 ILE HG13 H 1.278 . 2 650 62 62 ILE HG2 H 0.959 . 1 651 62 62 ILE HD1 H 0.938 . 1 652 62 62 ILE C C 175.200 . 1 653 62 62 ILE CA C 57.956 . 1 654 62 62 ILE CB C 38.287 . 1 655 62 62 ILE CG1 C 26.347 . 1 656 62 62 ILE CG2 C 17.045 . 1 657 62 62 ILE CD1 C 11.859 . 1 658 62 62 ILE N N 124.326 . 1 659 63 63 PRO HA H 3.288 . 1 660 63 63 PRO HB2 H 1.715 . 2 661 63 63 PRO HB3 H 2.029 . 2 662 63 63 PRO HG2 H 2.149 . 2 663 63 63 PRO HG3 H 1.966 . 2 664 63 63 PRO HD2 H 3.886 . 2 665 63 63 PRO HD3 H 3.722 . 2 666 63 63 PRO CB C 31.868 . 1 667 63 63 PRO CG C 26.950 . 1 668 63 63 PRO CD C 51.537 . 1 669 64 64 ASN H H 4.547 . 1 670 64 64 ASN HA H 3.455 . 1 671 64 64 ASN HB2 H 3.017 . 2 672 64 64 ASN HB3 H 2.600 . 2 673 64 64 ASN C C 174.053 . 1 674 64 64 ASN CA C 55.372 . 1 675 64 64 ASN CB C 36.870 . 1 676 64 64 ASN N N 113.559 . 1 677 65 65 LYS H H 8.222 . 1 678 65 65 LYS HA H 4.813 . 1 679 65 65 LYS HB2 H 1.768 . 2 680 65 65 LYS HB3 H 1.524 . 2 681 65 65 LYS HG2 H 1.537 . 2 682 65 65 LYS HG3 H 1.505 . 2 683 65 65 LYS HD2 H 1.747 . 2 684 65 65 LYS HD3 H 1.750 . 2 685 65 65 LYS HE2 H 3.044 . 2 686 65 65 LYS HE3 H 3.041 . 2 687 65 65 LYS C C 176.349 . 1 688 65 65 LYS CA C 59.028 . 1 689 65 65 LYS CB C 36.436 . 1 690 65 65 LYS CG C 24.616 . 1 691 65 65 LYS CD C 28.780 . 1 692 65 65 LYS CE C 42.188 . 1 693 65 65 LYS N N 116.786 . 1 694 66 66 THR H H 8.667 . 1 695 66 66 THR HA H 5.462 . 1 696 66 66 THR HB H 3.658 . 1 697 66 66 THR HG2 H 1.274 . 1 698 66 66 THR C C 173.770 . 1 699 66 66 THR CA C 62.725 . 1 700 66 66 THR CB C 73.439 . 1 701 66 66 THR CG2 C 23.460 . 1 702 66 66 THR N N 114.184 . 1 703 67 67 VAL H H 8.777 . 1 704 67 67 VAL HA H 4.706 . 1 705 67 67 VAL HB H 1.768 . 1 706 67 67 VAL HG1 H 0.719 . 1 707 67 67 VAL HG2 H 0.770 . 1 708 67 67 VAL C C 176.093 . 1 709 67 67 VAL CA C 61.958 . 1 710 67 67 VAL CB C 36.177 . 1 711 67 67 VAL CG1 C 20.414 . 1 712 67 67 VAL CG2 C 21.885 . 1 713 67 67 VAL N N 127.075 . 1 714 68 68 CYS H H 8.987 . 1 715 68 68 CYS HA H 5.483 . 1 716 68 68 CYS HB2 H 2.824 . 2 717 68 68 CYS HB3 H 3.228 . 2 718 68 68 CYS C C 174.607 . 1 719 68 68 CYS CA C 57.137 . 1 720 68 68 CYS CB C 30.674 . 1 721 68 68 CYS N N 122.749 . 1 722 69 69 TRP H H 9.612 . 1 723 69 69 TRP HA H 6.312 . 1 724 69 69 TRP HB2 H 3.429 . 2 725 69 69 TRP HB3 H 3.190 . 2 726 69 69 TRP HD1 H 7.340 . 1 727 69 69 TRP HE1 H 11.278 . 1 728 69 69 TRP HE3 H 6.349 . 1 729 69 69 TRP HZ2 H 7.869 . 1 730 69 69 TRP HZ3 H 6.700 . 1 731 69 69 TRP HH2 H 7.344 . 1 732 69 69 TRP C C 178.064 . 1 733 69 69 TRP CA C 52.798 . 1 734 69 69 TRP CB C 36.140 . 1 735 69 69 TRP CD1 C 122.605 . 1 736 69 69 TRP CE3 C 119.426 . 1 737 69 69 TRP CZ2 C 114.219 . 1 738 69 69 TRP CZ3 C 120.720 . 1 739 69 69 TRP CH2 C 124.074 . 1 740 69 69 TRP N N 123.217 . 1 741 69 69 TRP NE1 N 131.259 . 1 742 70 70 GLN H H 10.132 . 1 743 70 70 GLN HA H 5.284 . 1 744 70 70 GLN HB2 H 2.343 . 2 745 70 70 GLN HB3 H 2.252 . 2 746 70 70 GLN HG2 H 2.611 . 2 747 70 70 GLN HG3 H 2.650 . 2 748 70 70 GLN C C 176.295 . 1 749 70 70 GLN CA C 54.886 . 1 750 70 70 GLN CB C 33.277 . 1 751 70 70 GLN CG C 34.290 . 1 752 70 70 GLN N N 122.556 . 1 753 71 71 HIS H H 8.947 . 1 754 71 71 HIS HA H 3.986 . 1 755 71 71 HIS HB2 H 3.200 . 2 756 71 71 HIS HB3 H 3.075 . 2 757 71 71 HIS HD2 H 6.540 . 1 758 71 71 HIS HE1 H 5.259 . 1 759 71 71 HIS C C 175.251 . 1 760 71 71 HIS CA C 60.992 . 1 761 71 71 HIS CB C 31.226 . 1 762 71 71 HIS CD2 C 115.153 . 1 763 71 71 HIS CE1 C 137.689 . 1 764 71 71 HIS N N 128.443 . 1 765 72 72 ALA H H 7.954 . 1 766 72 72 ALA HA H 4.707 . 1 767 72 72 ALA HB H 1.144 . 1 768 72 72 ALA C C 176.274 . 1 769 72 72 ALA CA C 50.501 . 1 770 72 72 ALA CB C 21.372 . 1 771 72 72 ALA N N 131.788 . 1 772 73 73 GLY H H 8.037 . 1 773 73 73 GLY HA2 H 3.736 . 2 774 73 73 GLY HA3 H 4.097 . 2 775 73 73 GLY C C 175.476 . 1 776 73 73 GLY CA C 44.907 . 1 777 73 73 GLY N N 107.065 . 1 778 74 74 ASN H H 8.214 . 1 779 74 74 ASN HA H 5.258 . 1 780 74 74 ASN HB2 H 3.011 . 2 781 74 74 ASN HB3 H 2.794 . 2 782 74 74 ASN C C 175.858 . 1 783 74 74 ASN CA C 52.628 . 1 784 74 74 ASN CB C 39.618 . 1 785 74 74 ASN N N 117.053 . 1 786 75 75 MET H H 8.685 . 1 787 75 75 MET HA H 4.972 . 1 788 75 75 MET HB2 H 1.851 . 2 789 75 75 MET HB3 H 1.974 . 2 790 75 75 MET HG2 H 2.151 . 2 791 75 75 MET HG3 H 2.452 . 2 792 75 75 MET C C 176.426 . 1 793 75 75 MET CA C 52.203 . 1 794 75 75 MET CB C 35.318 . 1 795 75 75 MET CG C 32.208 . 1 796 75 75 MET N N 118.795 . 1 797 76 76 PRO HA H 4.918 . 1 798 76 76 PRO HB2 H 2.161 . 2 799 76 76 PRO HB3 H 2.050 . 2 800 76 76 PRO HG2 H 1.930 . 2 801 76 76 PRO HG3 H 1.920 . 2 802 76 76 PRO C C 179.193 . 1 803 76 76 PRO CA C 62.896 . 1 804 76 76 PRO CB C 32.869 . 1 805 76 76 PRO CG C 27.140 . 1 806 77 77 GLU H H 9.141 . 1 807 77 77 GLU HA H 3.802 . 1 808 77 77 GLU HB2 H 2.021 . 2 809 77 77 GLU HB3 H 2.102 . 2 810 77 77 GLU HG2 H 2.477 . 2 811 77 77 GLU HG3 H 2.308 . 2 812 77 77 GLU C C 181.035 . 1 813 77 77 GLU CA C 60.350 . 1 814 77 77 GLU CB C 29.167 . 1 815 77 77 GLU CG C 36.395 . 1 816 77 77 GLU N N 124.888 . 1 817 78 78 SER H H 8.349 . 1 818 78 78 SER HA H 4.335 . 1 819 78 78 SER HB2 H 4.088 . 2 820 78 78 SER HB3 H 4.263 . 2 821 78 78 SER C C 174.864 . 1 822 78 78 SER CA C 60.184 . 1 823 78 78 SER CB C 63.543 . 1 824 78 78 SER N N 111.049 . 1 825 79 79 TRP H H 7.492 . 1 826 79 79 TRP HA H 4.315 . 1 827 79 79 TRP HB2 H 2.722 . 2 828 79 79 TRP HB3 H 2.350 . 2 829 79 79 TRP C C 178.135 . 1 830 79 79 TRP CA C 54.664 . 1 831 79 79 TRP CB C 26.956 . 1 832 79 79 TRP N N 115.554 . 1 833 80 80 MET H H 7.570 . 1 834 80 80 MET HA H 4.677 . 1 835 80 80 MET HB2 H 2.216 . 2 836 80 80 MET HB3 H 2.291 . 2 837 80 80 MET HG2 H 2.769 . 2 838 80 80 MET HG3 H 3.061 . 2 839 80 80 MET HE H 2.220 . 1 840 80 80 MET C C 179.026 . 1 841 80 80 MET CA C 58.410 . 1 842 80 80 MET CB C 32.136 . 1 843 80 80 MET CG C 31.434 . 1 844 80 80 MET CE C 15.879 . 1 845 80 80 MET N N 123.060 . 1 846 81 81 GLY H H 9.025 . 1 847 81 81 GLY HA2 H 3.952 . 2 848 81 81 GLY HA3 H 4.394 . 2 849 81 81 GLY C C 176.316 . 1 850 81 81 GLY CA C 45.856 . 1 851 81 81 GLY N N 112.489 . 1 852 82 82 THR H H 8.201 . 1 853 82 82 THR HA H 4.925 . 1 854 82 82 THR HB H 4.462 . 1 855 82 82 THR HG2 H 0.266 . 1 856 82 82 THR C C 175.233 . 1 857 82 82 THR CA C 61.666 . 1 858 82 82 THR CB C 72.105 . 1 859 82 82 THR CG2 C 19.692 . 1 860 82 82 THR N N 110.515 . 1 861 83 83 GLU H H 8.098 . 1 862 83 83 GLU HA H 5.304 . 1 863 83 83 GLU HB2 H 1.971 . 2 864 83 83 GLU HB3 H 2.345 . 2 865 83 83 GLU HG2 H 2.341 . 2 866 83 83 GLU HG3 H 2.341 . 2 867 83 83 GLU C C 175.305 . 1 868 83 83 GLU CA C 54.829 . 1 869 83 83 GLU CB C 33.779 . 1 870 83 83 GLU CG C 37.329 . 1 871 83 83 GLU N N 117.578 . 1 872 84 84 ILE H H 9.191 . 1 873 84 84 ILE HA H 4.844 . 1 874 84 84 ILE HB H 1.248 . 1 875 84 84 ILE HG12 H 0.277 . 2 876 84 84 ILE HG13 H 1.095 . 2 877 84 84 ILE HG2 H -0.400 . 1 878 84 84 ILE HD1 H 0.096 . 1 879 84 84 ILE C C 175.731 . 1 880 84 84 ILE CA C 59.132 . 1 881 84 84 ILE CB C 41.465 . 1 882 84 84 ILE CG1 C 28.747 . 1 883 84 84 ILE CG2 C 17.548 . 1 884 84 84 ILE CD1 C 14.390 . 1 885 84 84 ILE N N 122.729 . 1 886 85 85 SER H H 8.264 . 1 887 85 85 SER HA H 5.269 . 1 888 85 85 SER HB2 H 3.618 . 2 889 85 85 SER HB3 H 3.618 . 2 890 85 85 SER C C 173.140 . 1 891 85 85 SER CA C 55.616 . 1 892 85 85 SER CB C 66.396 . 1 893 85 85 SER N N 119.684 . 1 894 86 86 PHE H H 9.202 . 1 895 86 86 PHE HA H 4.808 . 1 896 86 86 PHE HB2 H 2.827 . 2 897 86 86 PHE HB3 H 2.828 . 2 898 86 86 PHE HD1 H 7.787 . 3 899 86 86 PHE HD2 H 7.778 . 3 900 86 86 PHE HE1 H 7.572 . 3 901 86 86 PHE HE2 H 7.559 . 3 902 86 86 PHE C C 175.882 . 1 903 86 86 PHE CA C 56.145 . 1 904 86 86 PHE CB C 41.089 . 1 905 86 86 PHE CD1 C 132.754 . 3 906 86 86 PHE CD2 C 132.638 . 3 907 86 86 PHE CE1 C 131.503 . 3 908 86 86 PHE CE2 C 131.534 . 3 909 86 86 PHE N N 120.734 . 1 910 87 87 GLN H H 8.663 . 1 911 87 87 GLN HA H 5.421 . 1 912 87 87 GLN HB2 H 2.091 . 2 913 87 87 GLN HB3 H 1.870 . 2 914 87 87 GLN HG2 H 2.320 . 2 915 87 87 GLN HG3 H 2.320 . 2 916 87 87 GLN C C 176.561 . 1 917 87 87 GLN CA C 53.950 . 1 918 87 87 GLN CB C 30.701 . 1 919 87 87 GLN CG C 32.247 . 1 920 87 87 GLN N N 120.452 . 1 921 88 88 LEU H H 9.315 . 1 922 88 88 LEU HA H 5.450 . 1 923 88 88 LEU HB2 H 1.981 . 2 924 88 88 LEU HB3 H 1.234 . 2 925 88 88 LEU HG H 1.540 . 1 926 88 88 LEU HD1 H 0.705 . 1 927 88 88 LEU HD2 H 0.727 . 1 928 88 88 LEU C C 178.015 . 1 929 88 88 LEU CA C 54.286 . 1 930 88 88 LEU CB C 41.965 . 1 931 88 88 LEU CG C 28.730 . 1 932 88 88 LEU CD1 C 23.937 . 1 933 88 88 LEU CD2 C 25.930 . 1 934 88 88 LEU N N 126.610 . 1 935 89 89 GLU H H 8.862 . 1 936 89 89 GLU HA H 4.792 . 1 937 89 89 GLU HB2 H 2.036 . 2 938 89 89 GLU HB3 H 2.198 . 2 939 89 89 GLU HG2 H 2.307 . 2 940 89 89 GLU HG3 H 2.301 . 2 941 89 89 GLU C C 176.006 . 1 942 89 89 GLU CA C 55.458 . 1 943 89 89 GLU CB C 32.625 . 1 944 89 89 GLU CG C 36.263 . 1 945 89 89 GLU N N 123.568 . 1 946 90 90 THR H H 9.120 . 1 947 90 90 THR HA H 4.828 . 1 948 90 90 THR HB H 4.036 . 1 949 90 90 THR HG2 H 1.249 . 1 950 90 90 THR C C 175.572 . 1 951 90 90 THR CA C 63.397 . 1 952 90 90 THR CB C 69.628 . 1 953 90 90 THR CG2 C 21.903 . 1 954 90 90 THR N N 124.266 . 1 955 91 91 VAL H H 8.729 . 1 956 91 91 VAL HA H 4.497 . 1 957 91 91 VAL HB H 2.367 . 1 958 91 91 VAL HG1 H 1.079 . 1 959 91 91 VAL HG2 H 0.954 . 1 960 91 91 VAL C C 176.665 . 1 961 91 91 VAL CA C 61.191 . 1 962 91 91 VAL CB C 33.502 . 1 963 91 91 VAL CG1 C 21.512 . 1 964 91 91 VAL CG2 C 20.552 . 1 965 91 91 VAL N N 125.506 . 1 966 92 92 GLU HG2 H 2.310 . 2 967 92 92 GLU HG3 H 2.310 . 2 968 92 92 GLU C C 177.778 . 1 969 92 92 GLU CG C 36.010 . 1 970 93 93 ASN H H 8.372 . 1 971 93 93 ASN C C 174.644 . 1 972 93 93 ASN N N 115.899 . 1 973 94 94 GLN H H 7.505 . 1 974 94 94 GLN HA H 4.618 . 1 975 94 94 GLN HB2 H 1.675 . 2 976 94 94 GLN HB3 H 1.668 . 2 977 94 94 GLN HG2 H 2.320 . 2 978 94 94 GLN HG3 H 2.320 . 2 979 94 94 GLN C C 173.810 . 1 980 94 94 GLN CA C 54.663 . 1 981 94 94 GLN CB C 29.779 . 1 982 94 94 GLN CG C 33.720 . 1 983 94 94 GLN N N 114.412 . 1 984 95 95 THR H H 8.975 . 1 985 95 95 THR HA H 4.889 . 1 986 95 95 THR HB H 3.899 . 1 987 95 95 THR HG2 H 0.966 . 1 988 95 95 THR C C 175.599 . 1 989 95 95 THR CA C 61.633 . 1 990 95 95 THR CB C 70.071 . 1 991 95 95 THR CG2 C 22.612 . 1 992 95 95 THR N N 117.223 . 1 993 96 96 PHE H H 9.499 . 1 994 96 96 PHE HA H 4.732 . 1 995 96 96 PHE HB2 H 3.052 . 2 996 96 96 PHE HB3 H 2.786 . 2 997 96 96 PHE HD1 H 7.085 . 3 998 96 96 PHE HD2 H 7.088 . 3 999 96 96 PHE HE1 H 7.299 . 3 1000 96 96 PHE HE2 H 7.299 . 3 1001 96 96 PHE C C 176.859 . 1 1002 96 96 PHE CA C 58.180 . 1 1003 96 96 PHE CB C 40.094 . 1 1004 96 96 PHE CE1 C 131.290 . 3 1005 96 96 PHE CE2 C 131.290 . 3 1006 96 96 PHE N N 125.360 . 1 1007 97 97 VAL H H 9.394 . 1 1008 97 97 VAL HA H 4.517 . 1 1009 97 97 VAL HB H 2.141 . 1 1010 97 97 VAL HG1 H 0.800 . 1 1011 97 97 VAL HG2 H 0.805 . 1 1012 97 97 VAL C C 175.876 . 1 1013 97 97 VAL CA C 61.363 . 1 1014 97 97 VAL CB C 32.379 . 1 1015 97 97 VAL CG1 C 20.751 . 2 1016 97 97 VAL CG2 C 20.795 . 2 1017 97 97 VAL N N 122.027 . 1 1018 98 98 ARG H H 9.245 . 1 1019 98 98 ARG HA H 4.191 . 1 1020 98 98 ARG HB2 H 1.790 . 2 1021 98 98 ARG HB3 H 1.780 . 2 1022 98 98 ARG HG2 H 1.580 . 2 1023 98 98 ARG HG3 H 1.580 . 2 1024 98 98 ARG HD2 H 3.130 . 2 1025 98 98 ARG C C 176.185 . 1 1026 98 98 ARG CA C 54.801 . 1 1027 98 98 ARG CB C 29.500 . 1 1028 98 98 ARG CG C 27.310 . 1 1029 98 98 ARG N N 126.680 . 1 1030 99 99 PHE H H 8.723 . 1 1031 99 99 PHE HA H 4.872 . 1 1032 99 99 PHE HB2 H 3.168 . 2 1033 99 99 PHE HB3 H 2.987 . 2 1034 99 99 PHE HD1 H 6.187 . 3 1035 99 99 PHE HD2 H 6.191 . 3 1036 99 99 PHE HE1 H 5.745 . 3 1037 99 99 PHE HE2 H 5.756 . 3 1038 99 99 PHE HZ H 8.142 . 1 1039 99 99 PHE C C 174.793 . 1 1040 99 99 PHE CA C 55.727 . 1 1041 99 99 PHE CB C 42.571 . 1 1042 99 99 PHE CD1 C 130.000 . 3 1043 99 99 PHE CD2 C 129.909 . 3 1044 99 99 PHE CE1 C 129.970 . 3 1045 99 99 PHE CE2 C 129.979 . 3 1046 99 99 PHE CZ C 126.559 . 1 1047 99 99 PHE N N 131.125 . 1 1048 100 100 THR H H 8.020 . 1 1049 100 100 THR HA H 5.062 . 1 1050 100 100 THR HB H 3.585 . 1 1051 100 100 THR HG2 H 0.968 . 1 1052 100 100 THR C C 173.105 . 1 1053 100 100 THR CA C 59.971 . 1 1054 100 100 THR CB C 71.127 . 1 1055 100 100 THR CG2 C 21.211 . 1 1056 100 100 THR N N 124.512 . 1 1057 101 101 HIS H H 8.714 . 1 1058 101 101 HIS HA H 5.043 . 1 1059 101 101 HIS HB2 H 3.331 . 2 1060 101 101 HIS HB3 H 3.316 . 2 1061 101 101 HIS HD2 H 7.195 . 1 1062 101 101 HIS HE1 H 6.069 . 1 1063 101 101 HIS C C 176.440 . 1 1064 101 101 HIS CA C 52.905 . 1 1065 101 101 HIS CB C 32.335 . 1 1066 101 101 HIS CD2 C 116.993 . 1 1067 101 101 HIS CE1 C 137.561 . 1 1068 101 101 HIS N N 127.719 . 1 1069 102 102 SER H H 9.804 . 1 1070 102 102 SER HA H 5.023 . 1 1071 102 102 SER HB2 H 3.906 . 2 1072 102 102 SER HB3 H 3.556 . 2 1073 102 102 SER C C 175.564 . 1 1074 102 102 SER CA C 57.264 . 1 1075 102 102 SER CB C 66.564 . 1 1076 102 102 SER N N 121.048 . 1 1077 103 103 ASN H H 8.304 . 1 1078 103 103 ASN HA H 4.392 . 1 1079 103 103 ASN HB2 H 3.031 . 2 1080 103 103 ASN HB3 H 3.355 . 2 1081 103 103 ASN C C 176.631 . 1 1082 103 103 ASN CA C 54.386 . 1 1083 103 103 ASN CB C 36.533 . 1 1084 103 103 ASN N N 110.931 . 1 1085 104 104 TRP H H 8.669 . 1 1086 104 104 TRP HA H 4.282 . 1 1087 104 104 TRP HB2 H 3.120 . 2 1088 104 104 TRP HB3 H 3.183 . 2 1089 104 104 TRP HD1 H 6.835 . 1 1090 104 104 TRP HE1 H 11.623 . 1 1091 104 104 TRP C C 179.325 . 1 1092 104 104 TRP CA C 58.316 . 1 1093 104 104 TRP CB C 27.723 . 1 1094 104 104 TRP CD1 C 125.634 . 1 1095 104 104 TRP N N 119.944 . 1 1096 104 104 TRP NE1 N 129.313 . 1 1097 105 105 HIS H H 8.919 . 1 1098 105 105 HIS HA H 4.466 . 1 1099 105 105 HIS HB2 H 3.287 . 2 1100 105 105 HIS HB3 H 3.260 . 2 1101 105 105 HIS HD2 H 7.150 . 1 1102 105 105 HIS HE1 H 6.861 . 1 1103 105 105 HIS C C 176.866 . 1 1104 105 105 HIS CA C 59.426 . 1 1105 105 105 HIS CB C 31.018 . 1 1106 105 105 HIS CD2 C 119.550 . 1 1107 105 105 HIS CE1 C 137.410 . 1 1108 105 105 HIS N N 121.315 . 1 1109 106 106 GLU H H 7.800 . 1 1110 106 106 GLU HA H 4.529 . 1 1111 106 106 GLU HB2 H 1.966 . 2 1112 106 106 GLU HB3 H 1.986 . 2 1113 106 106 GLU HG2 H 2.127 . 2 1114 106 106 GLU HG3 H 2.161 . 2 1115 106 106 GLU C C 175.482 . 1 1116 106 106 GLU CA C 54.346 . 1 1117 106 106 GLU CB C 32.316 . 1 1118 106 106 GLU CG C 34.969 . 1 1119 106 106 GLU N N 112.392 . 1 1120 107 107 THR H H 8.668 . 1 1121 107 107 THR HA H 4.261 . 1 1122 107 107 THR HB H 4.021 . 1 1123 107 107 THR HG2 H 1.033 . 1 1124 107 107 THR C C 175.517 . 1 1125 107 107 THR CA C 63.456 . 1 1126 107 107 THR CB C 68.072 . 1 1127 107 107 THR CG2 C 21.440 . 1 1128 107 107 THR N N 117.872 . 1 1129 108 108 THR H H 6.802 . 1 1130 108 108 THR HA H 4.720 . 1 1131 108 108 THR HB H 4.788 . 1 1132 108 108 THR HG2 H 1.367 . 1 1133 108 108 THR C C 176.376 . 1 1134 108 108 THR CA C 59.356 . 1 1135 108 108 THR CB C 73.275 . 1 1136 108 108 THR CG2 C 21.867 . 1 1137 108 108 THR N N 116.177 . 1 1138 109 109 ASP C C 179.100 . 1 1139 109 109 ASP CA C 57.460 . 1 1140 109 109 ASP CB C 40.168 . 1 1141 110 110 PHE H H 8.463 . 1 1142 110 110 PHE HA H 4.551 . 1 1143 110 110 PHE HB2 H 3.080 . 2 1144 110 110 PHE HB3 H 3.414 . 2 1145 110 110 PHE HD1 H 7.533 . 3 1146 110 110 PHE HD2 H 7.533 . 3 1147 110 110 PHE HE1 H 7.290 . 3 1148 110 110 PHE HZ H 7.073 . 1 1149 110 110 PHE C C 179.054 . 1 1150 110 110 PHE CA C 60.711 . 1 1151 110 110 PHE CB C 38.427 . 1 1152 110 110 PHE CD1 C 131.940 . 3 1153 110 110 PHE CD2 C 131.864 . 3 1154 110 110 PHE CZ C 130.236 . 1 1155 110 110 PHE N N 119.151 . 1 1156 111 111 MET H H 8.261 . 1 1157 111 111 MET HA H 3.061 . 1 1158 111 111 MET HB2 H 1.900 . 2 1159 111 111 MET HB3 H 1.928 . 2 1160 111 111 MET HG2 H 1.208 . 2 1161 111 111 MET HG3 H 0.448 . 2 1162 111 111 MET HE H 1.324 . 1 1163 111 111 MET C C 178.661 . 1 1164 111 111 MET CA C 59.888 . 1 1165 111 111 MET CB C 31.587 . 1 1166 111 111 MET CG C 32.001 . 1 1167 111 111 MET CE C 19.060 . 1 1168 111 111 MET N N 122.801 . 1 1169 112 112 ALA H H 7.744 . 1 1170 112 112 ALA HA H 3.837 . 1 1171 112 112 ALA HB H 1.154 . 1 1172 112 112 ALA C C 179.201 . 1 1173 112 112 ALA CA C 54.789 . 1 1174 112 112 ALA CB C 18.163 . 1 1175 112 112 ALA N N 121.236 . 1 1176 113 113 HIS H H 8.275 . 1 1177 113 113 HIS HA H 4.333 . 1 1178 113 113 HIS HB2 H 3.110 . 2 1179 113 113 HIS HB3 H 3.099 . 2 1180 113 113 HIS C C 178.145 . 1 1181 113 113 HIS CA C 60.201 . 1 1182 113 113 HIS CB C 29.841 . 1 1183 113 113 HIS N N 116.411 . 1 1184 114 114 CYS H H 8.456 . 1 1185 114 114 CYS HA H 3.961 . 1 1186 114 114 CYS HB2 H 2.871 . 2 1187 114 114 CYS HB3 H 3.195 . 2 1188 114 114 CYS C C 177.431 . 1 1189 114 114 CYS CA C 63.491 . 1 1190 114 114 CYS CB C 26.608 . 1 1191 114 114 CYS N N 114.740 . 1 1192 115 115 ASN H H 8.983 . 1 1193 115 115 ASN HA H 4.709 . 1 1194 115 115 ASN HB2 H 2.589 . 2 1195 115 115 ASN HB3 H 2.597 . 2 1196 115 115 ASN C C 179.521 . 1 1197 115 115 ASN CA C 58.086 . 1 1198 115 115 ASN CB C 38.919 . 1 1199 115 115 ASN N N 120.985 . 1 1200 116 116 THR H H 8.704 . 1 1201 116 116 THR HA H 4.227 . 1 1202 116 116 THR HB H 4.322 . 1 1203 116 116 THR HG2 H 1.185 . 1 1204 116 116 THR C C 177.405 . 1 1205 116 116 THR CA C 67.150 . 1 1206 116 116 THR CB C 68.365 . 1 1207 116 116 THR CG2 C 23.523 . 1 1208 116 116 THR N N 119.651 . 1 1209 117 117 LYS H H 9.148 . 1 1210 117 117 LYS HA H 4.280 . 1 1211 117 117 LYS HB2 H 1.790 . 2 1212 117 117 LYS HB3 H 1.780 . 2 1213 117 117 LYS HG2 H 1.380 . 2 1214 117 117 LYS HG3 H 1.370 . 2 1215 117 117 LYS HD2 H 1.610 . 2 1216 117 117 LYS HD3 H 1.610 . 2 1217 117 117 LYS HE2 H 2.930 . 2 1218 117 117 LYS HE3 H 2.930 . 2 1219 117 117 LYS C C 180.250 . 1 1220 117 117 LYS CA C 57.102 . 1 1221 117 117 LYS CB C 30.486 . 1 1222 117 117 LYS CG C 24.910 . 1 1223 117 117 LYS CD C 28.780 . 1 1224 117 117 LYS CE C 41.780 . 1 1225 117 117 LYS N N 121.343 . 1 1226 118 118 TRP H H 9.212 . 1 1227 118 118 TRP HA H 4.880 . 1 1228 118 118 TRP HB2 H 2.631 . 2 1229 118 118 TRP HB3 H 2.338 . 2 1230 118 118 TRP HD1 H 7.272 . 1 1231 118 118 TRP HE1 H 11.652 . 1 1232 118 118 TRP HE3 H 7.227 . 1 1233 118 118 TRP HZ2 H 6.717 . 1 1234 118 118 TRP HZ3 H 5.963 . 1 1235 118 118 TRP HH2 H 6.480 . 1 1236 118 118 TRP C C 180.118 . 1 1237 118 118 TRP CA C 59.768 . 1 1238 118 118 TRP CB C 30.516 . 1 1239 118 118 TRP CD1 C 126.513 . 1 1240 118 118 TRP CE3 C 120.341 . 1 1241 118 118 TRP CZ2 C 115.482 . 1 1242 118 118 TRP CZ3 C 120.841 . 1 1243 118 118 TRP CH2 C 125.083 . 1 1244 118 118 TRP N N 117.603 . 1 1245 118 118 TRP NE1 N 130.596 . 1 1246 119 119 ALA H H 7.132 . 1 1247 119 119 ALA HA H 3.423 . 1 1248 119 119 ALA HB H 1.467 . 1 1249 119 119 ALA C C 179.726 . 1 1250 119 119 ALA CA C 55.525 . 1 1251 119 119 ALA CB C 18.390 . 1 1252 119 119 ALA N N 117.358 . 1 1253 120 120 VAL H H 7.188 . 1 1254 120 120 VAL HG1 H 0.933 . 1 1255 120 120 VAL HG2 H 0.842 . 1 1256 120 120 VAL CG1 C 20.909 . 1 1257 120 120 VAL CG2 C 21.876 . 1 1258 120 120 VAL N N 112.004 . 1 1259 121 121 PHE HA H 5.065 . 1 1260 121 121 PHE HB2 H 2.990 . 2 1261 121 121 PHE HB3 H 2.970 . 2 1262 121 121 PHE C C 178.810 . 1 1263 121 121 PHE CA C 61.666 . 1 1264 121 121 PHE CB C 37.803 . 1 1265 122 122 LEU H H 8.598 . 1 1266 122 122 LEU HA H 4.001 . 1 1267 122 122 LEU HB2 H 1.133 . 2 1268 122 122 LEU HB3 H 1.709 . 2 1269 122 122 LEU HG H 1.511 . 1 1270 122 122 LEU HD1 H 0.127 . 1 1271 122 122 LEU HD2 H 0.268 . 1 1272 122 122 LEU C C 180.149 . 1 1273 122 122 LEU CA C 57.579 . 1 1274 122 122 LEU CB C 39.674 . 1 1275 122 122 LEU CG C 26.770 . 1 1276 122 122 LEU CD1 C 25.671 . 1 1277 122 122 LEU CD2 C 20.419 . 1 1278 122 122 LEU N N 121.854 . 1 1279 123 123 LEU H H 8.154 . 1 1280 123 123 LEU HA H 4.010 . 1 1281 123 123 LEU HB2 H 1.918 . 2 1282 123 123 LEU HB3 H 1.584 . 2 1283 123 123 LEU HG H 1.767 . 1 1284 123 123 LEU HD1 H 0.746 . 1 1285 123 123 LEU HD2 H 0.778 . 1 1286 123 123 LEU C C 179.701 . 1 1287 123 123 LEU CA C 57.891 . 1 1288 123 123 LEU CB C 40.233 . 1 1289 123 123 LEU CG C 26.770 . 1 1290 123 123 LEU CD1 C 24.760 . 1 1291 123 123 LEU CD2 C 22.502 . 1 1292 123 123 LEU N N 120.284 . 1 1293 124 124 SER H H 7.537 . 1 1294 124 124 SER HA H 4.586 . 1 1295 124 124 SER HB2 H 4.351 . 2 1296 124 124 SER HB3 H 4.381 . 2 1297 124 124 SER C C 177.749 . 1 1298 124 124 SER CA C 60.660 . 1 1299 124 124 SER CB C 62.601 . 1 1300 124 124 SER N N 113.478 . 1 1301 125 125 LEU H H 8.021 . 1 1302 125 125 LEU HA H 3.666 . 1 1303 125 125 LEU HB2 H 1.889 . 2 1304 125 125 LEU HB3 H 1.891 . 2 1305 125 125 LEU HG H 0.943 . 1 1306 125 125 LEU HD1 H -0.297 . 1 1307 125 125 LEU HD2 H -0.005 . 1 1308 125 125 LEU C C 177.940 . 1 1309 125 125 LEU CA C 58.522 . 1 1310 125 125 LEU CB C 39.723 . 1 1311 125 125 LEU CG C 26.048 . 1 1312 125 125 LEU CD1 C 21.100 . 1 1313 125 125 LEU CD2 C 25.208 . 1 1314 125 125 LEU N N 120.955 . 1 1315 126 126 LYS H H 7.899 . 1 1316 126 126 LYS HA H 4.571 . 1 1317 126 126 LYS HB2 H 1.793 . 2 1318 126 126 LYS HB3 H 1.780 . 2 1319 126 126 LYS HG2 H 1.380 . 2 1320 126 126 LYS HG3 H 1.370 . 2 1321 126 126 LYS HD2 H 1.610 . 2 1322 126 126 LYS HD3 H 1.610 . 2 1323 126 126 LYS HE2 H 2.930 . 2 1324 126 126 LYS HE3 H 2.930 . 2 1325 126 126 LYS C C 178.885 . 1 1326 126 126 LYS CA C 60.166 . 1 1327 126 126 LYS CB C 33.096 . 1 1328 126 126 LYS CG C 24.910 . 1 1329 126 126 LYS CD C 28.780 . 1 1330 126 126 LYS CE C 41.780 . 1 1331 126 126 LYS N N 118.428 . 1 1332 127 127 ASP H H 8.620 . 1 1333 127 127 ASP HA H 4.533 . 1 1334 127 127 ASP HB2 H 2.864 . 2 1335 127 127 ASP HB3 H 2.906 . 2 1336 127 127 ASP C C 180.864 . 1 1337 127 127 ASP CA C 57.746 . 1 1338 127 127 ASP CB C 39.836 . 1 1339 127 127 ASP N N 119.536 . 1 1340 128 128 ALA H H 9.439 . 1 1341 128 128 ALA HA H 3.727 . 1 1342 128 128 ALA HB H 1.499 . 1 1343 128 128 ALA C C 181.336 . 1 1344 128 128 ALA CA C 55.520 . 1 1345 128 128 ALA CB C 17.148 . 1 1346 128 128 ALA N N 123.280 . 1 1347 129 129 LEU H H 7.664 . 1 1348 129 129 LEU HA H 4.205 . 1 1349 129 129 LEU HB2 H 1.783 . 2 1350 129 129 LEU HB3 H 1.165 . 2 1351 129 129 LEU HG H 1.782 . 1 1352 129 129 LEU HD1 H 0.672 . 1 1353 129 129 LEU HD2 H 0.702 . 1 1354 129 129 LEU C C 179.484 . 1 1355 129 129 LEU CA C 55.652 . 1 1356 129 129 LEU CB C 41.519 . 1 1357 129 129 LEU CG C 26.987 . 1 1358 129 129 LEU CD1 C 27.259 . 1 1359 129 129 LEU CD2 C 22.284 . 1 1360 129 129 LEU N N 115.298 . 1 1361 130 130 GLU H H 8.605 . 1 1362 130 130 GLU HA H 4.298 . 1 1363 130 130 GLU HB2 H 2.295 . 2 1364 130 130 GLU HB3 H 2.051 . 2 1365 130 130 GLU HG2 H 2.155 . 2 1366 130 130 GLU HG3 H 2.824 . 2 1367 130 130 GLU C C 179.567 . 1 1368 130 130 GLU CA C 58.884 . 1 1369 130 130 GLU CB C 30.801 . 1 1370 130 130 GLU CG C 37.091 . 1 1371 130 130 GLU N N 117.821 . 1 1372 131 131 ILE H H 8.552 . 1 1373 131 131 ILE HA H 4.714 . 1 1374 131 131 ILE HB H 2.323 . 1 1375 131 131 ILE HG12 H 1.448 . 2 1376 131 131 ILE HG13 H 1.423 . 2 1377 131 131 ILE HG2 H 1.045 . 1 1378 131 131 ILE HD1 H 0.948 . 1 1379 131 131 ILE C C 178.233 . 1 1380 131 131 ILE CA C 60.993 . 1 1381 131 131 ILE CB C 39.576 . 1 1382 131 131 ILE CG1 C 27.543 . 1 1383 131 131 ILE CG2 C 17.623 . 1 1384 131 131 ILE CD1 C 13.607 . 1 1385 131 131 ILE N N 112.140 . 1 1386 132 132 GLY H H 7.269 . 1 1387 132 132 GLY HA2 H 3.986 . 2 1388 132 132 GLY HA3 H 4.323 . 2 1389 132 132 GLY C C 174.957 . 1 1390 132 132 GLY CA C 46.079 . 1 1391 132 132 GLY N N 108.998 . 1 1392 133 133 LYS H H 7.024 . 1 1393 133 133 LYS HA H 4.652 . 1 1394 133 133 LYS HB2 H 1.671 . 2 1395 133 133 LYS HB3 H 1.834 . 2 1396 133 133 LYS HG2 H 1.512 . 2 1397 133 133 LYS HG3 H 1.517 . 2 1398 133 133 LYS HD2 H 1.741 . 2 1399 133 133 LYS HD3 H 1.741 . 2 1400 133 133 LYS HE2 H 3.041 . 2 1401 133 133 LYS HE3 H 3.052 . 2 1402 133 133 LYS C C 175.857 . 1 1403 133 133 LYS CA C 55.761 . 1 1404 133 133 LYS CB C 33.965 . 1 1405 133 133 LYS CG C 24.282 . 1 1406 133 133 LYS CD C 28.780 . 1 1407 133 133 LYS CE C 41.780 . 1 1408 133 133 LYS N N 120.920 . 1 1409 134 134 GLY H H 8.988 . 1 1410 134 134 GLY HA2 H 4.128 . 2 1411 134 134 GLY HA3 H 4.823 . 2 1412 134 134 GLY C C 173.992 . 1 1413 134 134 GLY CA C 44.262 . 1 1414 134 134 GLY N N 113.425 . 1 1415 135 135 THR H H 9.534 . 1 1416 135 135 THR HA H 4.562 . 1 1417 135 135 THR HB H 4.660 . 1 1418 135 135 THR HG2 H 1.243 . 1 1419 135 135 THR C C 172.831 . 1 1420 135 135 THR CA C 58.293 . 1 1421 135 135 THR CB C 68.347 . 1 1422 135 135 THR CG2 C 21.854 . 1 1423 135 135 THR N N 111.716 . 1 1424 136 136 PRO HA H 4.652 . 1 1425 136 136 PRO HB2 H 1.619 . 2 1426 136 136 PRO HB3 H 1.454 . 2 1427 136 136 PRO HG2 H 2.056 . 2 1428 136 136 PRO HG3 H 1.856 . 2 1429 136 136 PRO HD2 H 3.504 . 2 1430 136 136 PRO HD3 H 3.388 . 2 1431 136 136 PRO C C 178.296 . 1 1432 136 136 PRO CA C 62.636 . 1 1433 136 136 PRO CB C 30.611 . 1 1434 136 136 PRO CG C 26.448 . 1 1435 136 136 PRO CD C 49.816 . 1 1436 137 137 PHE H H 8.889 . 1 1437 137 137 PHE HA H 5.078 . 1 1438 137 137 PHE HB2 H 3.420 . 2 1439 137 137 PHE HB3 H 3.361 . 2 1440 137 137 PHE HD2 H 6.590 . 3 1441 137 137 PHE CA C 57.285 . 1 1442 137 137 PHE CB C 39.289 . 1 1443 137 137 PHE N N 123.486 . 1 1444 138 138 PRO HA H 5.060 . 1 1445 138 138 PRO HB2 H 2.050 . 2 1446 138 138 PRO HB3 H 2.050 . 2 1447 138 138 PRO HD2 H 3.421 . 2 1448 138 138 PRO HD3 H 3.296 . 2 1449 138 138 PRO C C 176.731 . 1 1450 138 138 PRO CA C 64.115 . 1 1451 138 138 PRO CB C 31.502 . 1 1452 138 138 PRO CD C 48.947 . 1 1453 139 139 ASN H H 9.581 . 1 1454 139 139 ASN HA H 4.973 . 1 1455 139 139 ASN HB2 H 3.080 . 2 1456 139 139 ASN HB3 H 2.548 . 2 1457 139 139 ASN C C 173.619 . 1 1458 139 139 ASN CA C 53.278 . 1 1459 139 139 ASN CB C 39.019 . 1 1460 139 139 ASN N N 128.242 . 1 1461 141 141 ILE HG12 H 1.725 . 2 1462 141 141 ILE HG13 H 1.267 . 2 1463 141 141 ILE HG2 H 0.830 . 1 1464 141 141 ILE HD1 H 0.953 . 1 1465 141 141 ILE CG1 C 27.797 . 1 1466 141 141 ILE CG2 C 19.282 . 1 1467 141 141 ILE CD1 C 12.603 . 1 1468 142 142 GLN HG2 H 2.320 . 2 1469 142 142 GLN HG3 H 2.320 . 2 1470 142 142 GLN CG C 33.720 . 1 1471 143 143 ILE HA H 3.845 . 1 1472 143 143 ILE HB H 1.716 . 1 1473 143 143 ILE HG2 H 0.831 . 1 1474 143 143 ILE HD1 H 0.967 . 1 1475 143 143 ILE C C 175.729 . 1 1476 143 143 ILE CA C 61.632 . 1 1477 143 143 ILE CB C 39.569 . 1 1478 143 143 ILE CG2 C 17.083 . 1 1479 143 143 ILE CD1 C 12.373 . 1 1480 144 144 ASP H H 8.057 . 1 1481 144 144 ASP HB2 H 2.740 . 2 1482 144 144 ASP HB3 H 2.700 . 2 1483 144 144 ASP C C 173.987 . 1 1484 144 144 ASP CA C 52.773 . 1 1485 144 144 ASP CB C 41.660 . 1 1486 144 144 ASP N N 125.257 . 1 1487 146 146 SER HA H 4.510 . 1 1488 146 146 SER C C 175.612 . 1 1489 146 146 SER CA C 57.344 . 1 1490 146 146 SER CB C 66.626 . 1 1491 147 147 LEU H H 8.161 . 1 1492 147 147 LEU HA H 4.442 . 1 1493 147 147 LEU HB2 H 1.630 . 2 1494 147 147 LEU HB3 H 1.570 . 2 1495 147 147 LEU HG H 1.540 . 1 1496 147 147 LEU HD1 H 0.770 . 1 1497 147 147 LEU HD2 H 0.760 . 1 1498 147 147 LEU C C 177.403 . 1 1499 147 147 LEU CA C 54.365 . 1 1500 147 147 LEU CB C 36.852 . 1 1501 147 147 LEU CG C 26.770 . 1 1502 147 147 LEU CD2 C 24.100 . 1 1503 147 147 LEU N N 110.805 . 1 1504 148 148 GLU H H 8.554 . 1 1505 148 148 GLU HA H 4.245 . 1 1506 148 148 GLU HB2 H 2.040 . 2 1507 148 148 GLU HB3 H 2.040 . 2 1508 148 148 GLU HG2 H 2.310 . 2 1509 148 148 GLU HG3 H 2.310 . 2 1510 148 148 GLU CA C 58.466 . 1 1511 148 148 GLU CB C 27.571 . 1 1512 148 148 GLU CG C 36.010 . 1 1513 148 148 GLU N N 119.472 . 1 stop_ save_