data_19707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the extracellular sensor domain of DraK histidine kinase ; _BMRB_accession_number 19707 _BMRB_flat_file_name bmr19707.str _Entry_type original _Submission_date 2013-12-25 _Accession_date 2013-12-25 _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 Yeo 'Kwon Joo' . . 2 Cheong Hae-Kap . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 499 "13C chemical shifts" 361 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-16 original author . stop_ _Original_release_date 2014-09-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mechanism of the pH-Induced Conformational Change in the Sensor Domain of the DraK Histidine Kinase via the E83, E105, and E107 Residues' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25203403 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yeo Kwon-Joo . . 2 Hong Young-Soo . . 3 Jee Jun-Goo . . 4 Lee Jae-Kyoung . . 5 Kim Hyo-Jeong . . 6 Park Jin-Wan . . 7 Kim Eun-Hee . . 8 Hwang Eunha . . 9 Kim Sang-Yoon . . 10 Lee Eun-Gyeong . . 11 Kwon Ohsuk . . 12 Cheong Hae-Kap . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 9 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e107168 _Page_last e107168 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'extracellular sensor domain of DraK histidine kinase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 DraK _Molecular_mass 9760.893 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSETRTISSTAQERVDLEAV RLASIVDSRLIGTGSVDEDF LREQIRDARYAVIRIPGQPV VEVGTKPTGDVLQGRATGEE GETVLVEEPR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 THR 5 ARG 6 THR 7 ILE 8 SER 9 SER 10 THR 11 ALA 12 GLN 13 GLU 14 ARG 15 VAL 16 ASP 17 LEU 18 GLU 19 ALA 20 VAL 21 ARG 22 LEU 23 ALA 24 SER 25 ILE 26 VAL 27 ASP 28 SER 29 ARG 30 LEU 31 ILE 32 GLY 33 THR 34 GLY 35 SER 36 VAL 37 ASP 38 GLU 39 ASP 40 PHE 41 LEU 42 ARG 43 GLU 44 GLN 45 ILE 46 ARG 47 ASP 48 ALA 49 ARG 50 TYR 51 ALA 52 VAL 53 ILE 54 ARG 55 ILE 56 PRO 57 GLY 58 GLN 59 PRO 60 VAL 61 VAL 62 GLU 63 VAL 64 GLY 65 THR 66 LYS 67 PRO 68 THR 69 GLY 70 ASP 71 VAL 72 LEU 73 GLN 74 GLY 75 ARG 76 ALA 77 THR 78 GLY 79 GLU 80 GLU 81 GLY 82 GLU 83 THR 84 VAL 85 LEU 86 VAL 87 GLU 88 GLU 89 PRO 90 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MJ6 "Solution Structure Of The Extracellular Sensor Domain Of Drak Histidine Kinase" 100.00 90 100.00 100.00 7.04e-53 EMBL CAB89434 "putative two-component system histidine kinase [Streptomyces coelicolor A3(2)]" 97.78 424 98.86 100.00 9.96e-48 GB AIJ15408 "two-component system histidine kinase [Streptomyces lividans TK24]" 97.78 424 97.73 100.00 2.41e-47 GB EFD68832 "two-component system histidine kinase [Streptomyces lividans TK24]" 97.78 424 97.73 100.00 2.41e-47 GB EOY48125 "putative two-component system sensor kinase [Streptomyces lividans 1326]" 97.78 424 97.73 100.00 2.41e-47 GB KKD15092 "histidine kinase [Streptomyces sp. WM6391]" 97.78 424 97.73 100.00 2.41e-47 REF NP_627282 "two-component system histidine kinase [Streptomyces coelicolor A3(2)]" 97.78 424 98.86 100.00 9.96e-48 REF WP_003975749 "MULTISPECIES: two-component system sensor histidine kinase [Streptomyces]" 97.78 424 97.73 100.00 2.41e-47 REF WP_011028744 "MULTISPECIES: two-component system sensor histidine kinase [Streptomyces]" 97.78 424 98.86 100.00 9.96e-48 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 'High GC gram positive' 1902 Bacteria Actinobacteria Streptomyces coelicolor 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' . Streptomyces coelicolor . pET28a 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 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' 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 entity _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 GLY HA2 H 3.909 0 . 2 1 1 GLY HA3 H 3.909 0 . 3 1 1 GLY C C 170.556 0 . 4 1 1 GLY CA C 43.516 0 . 5 2 2 SER H H 8.731 0.002 . 6 2 2 SER HA H 4.478 0.006 . 7 2 2 SER HB2 H 3.874 0.009 . 8 2 2 SER HB3 H 3.874 0.009 . 9 2 2 SER C C 174.538 0 . 10 2 2 SER CA C 58.62 0.013 . 11 2 2 SER CB C 63.772 0.027 . 12 2 2 SER N N 116.063 0.015 . 13 3 3 GLU H H 8.776 0.003 . 14 3 3 GLU HA H 4.39 0.003 . 15 3 3 GLU HB2 H 1.972 0.002 . 16 3 3 GLU HB3 H 2.096 0.002 . 17 3 3 GLU HG2 H 2.3 0 . 18 3 3 GLU HG3 H 2.347 0 . 19 3 3 GLU C C 176.567 0 . 20 3 3 GLU CA C 56.704 0.024 . 21 3 3 GLU CB C 29.587 0.01 . 22 3 3 GLU CG C 35.42 0 . 23 3 3 GLU N N 123.041 0.014 . 24 4 4 THR H H 8.235 0.002 . 25 4 4 THR HA H 4.303 0.004 . 26 4 4 THR HB H 4.174 0.003 . 27 4 4 THR HG2 H 1.193 0.002 . 28 4 4 THR C C 174.469 0 . 29 4 4 THR CA C 62.164 0.015 . 30 4 4 THR CB C 69.759 0.069 . 31 4 4 THR CG2 C 21.589 0.062 . 32 4 4 THR N N 116.282 0.019 . 33 5 5 ARG H H 8.424 0.002 . 34 5 5 ARG HA H 4.43 0.003 . 35 5 5 ARG HB2 H 1.769 0.004 . 36 5 5 ARG HB3 H 1.853 0.004 . 37 5 5 ARG HG2 H 1.598 0.004 . 38 5 5 ARG HG3 H 1.643 0 . 39 5 5 ARG HD2 H 3.194 0.001 . 40 5 5 ARG HD3 H 3.194 0.001 . 41 5 5 ARG C C 176.27 0 . 42 5 5 ARG CA C 56.093 0.054 . 43 5 5 ARG CB C 30.915 0.039 . 44 5 5 ARG CG C 27.113 0.027 . 45 5 5 ARG CD C 43.337 0.016 . 46 5 5 ARG N N 124.284 0.02 . 47 6 6 THR H H 8.294 0.002 . 48 6 6 THR HA H 4.333 0.004 . 49 6 6 THR HB H 4.168 0.005 . 50 6 6 THR HG2 H 1.185 0.002 . 51 6 6 THR C C 174.534 0 . 52 6 6 THR CA C 61.968 0.028 . 53 6 6 THR CB C 69.963 0.038 . 54 6 6 THR CG2 C 21.73 0 . 55 6 6 THR N N 116.752 0.014 . 56 7 7 ILE H H 8.317 0.002 . 57 7 7 ILE HA H 4.208 0.004 . 58 7 7 ILE HB H 1.874 0.003 . 59 7 7 ILE HG12 H 1.176 0.003 . 60 7 7 ILE HG13 H 1.485 0.002 . 61 7 7 ILE HG2 H 0.922 0.004 . 62 7 7 ILE HD1 H 0.859 0.002 . 63 7 7 ILE C C 176.322 0 . 64 7 7 ILE CA C 61.232 0.03 . 65 7 7 ILE CB C 38.819 0.033 . 66 7 7 ILE CG1 C 27.337 0.049 . 67 7 7 ILE CG2 C 17.495 0.049 . 68 7 7 ILE CD1 C 12.978 0.12 . 69 7 7 ILE N N 123.982 0.028 . 70 8 8 SER H H 8.472 0.03 . 71 8 8 SER HA H 4.515 0.003 . 72 8 8 SER HB2 H 3.869 0.006 . 73 8 8 SER HB3 H 3.869 0.006 . 74 8 8 SER C C 174.676 0 . 75 8 8 SER CA C 58.272 0.006 . 76 8 8 SER CB C 63.823 0.027 . 77 8 8 SER N N 120.387 0.01 . 78 9 9 SER H H 8.432 0.002 . 79 9 9 SER HA H 4.595 0.003 . 80 9 9 SER HB2 H 3.946 0.003 . 81 9 9 SER HB3 H 4 0.003 . 82 9 9 SER C C 175.413 0 . 83 9 9 SER CA C 58.647 0.069 . 84 9 9 SER CB C 64.125 0.045 . 85 9 9 SER N N 118.525 0.01 . 86 10 10 THR H H 8.344 0.002 . 87 10 10 THR HA H 4.302 0.002 . 88 10 10 THR HB H 4.414 0.006 . 89 10 10 THR HG2 H 1.276 0.003 . 90 10 10 THR C C 175.82 0 . 91 10 10 THR CA C 63.068 0.07 . 92 10 10 THR CB C 69.955 0.037 . 93 10 10 THR CG2 C 21.996 0.004 . 94 10 10 THR N N 115.776 0.006 . 95 11 11 ALA H H 8.417 0 . 96 11 11 ALA HA H 4.057 0.004 . 97 11 11 ALA HB H 1.428 0.003 . 98 11 11 ALA C C 179.575 0 . 99 11 11 ALA CA C 55.291 0.08 . 100 11 11 ALA CB C 18.639 0.024 . 101 11 11 ALA N N 124.826 0.029 . 102 12 12 GLN H H 8.264 0.002 . 103 12 12 GLN HA H 3.859 0.003 . 104 12 12 GLN HB2 H 2.046 0.004 . 105 12 12 GLN HB3 H 2.203 0.003 . 106 12 12 GLN HG2 H 2.315 0.005 . 107 12 12 GLN HG3 H 2.421 0.002 . 108 12 12 GLN HE21 H 7.158 0 . 109 12 12 GLN HE22 H 7.876 0 . 110 12 12 GLN C C 177.447 0 . 111 12 12 GLN CA C 57.754 0.028 . 112 12 12 GLN CB C 28.975 0.001 . 113 12 12 GLN CG C 33.591 0 . 114 12 12 GLN N N 118.015 0.008 . 115 12 12 GLN NE2 N 118.843 0.001 . 116 13 13 GLU H H 7.987 0.007 . 117 13 13 GLU HA H 4.173 0.006 . 118 13 13 GLU HB2 H 2.084 0.002 . 119 13 13 GLU HB3 H 2.233 0.003 . 120 13 13 GLU HG2 H 2.444 0.004 . 121 13 13 GLU HG3 H 2.444 0.004 . 122 13 13 GLU C C 178.942 0 . 123 13 13 GLU CA C 59.065 0.055 . 124 13 13 GLU CB C 28.783 0.037 . 125 13 13 GLU CG C 35.285 0 . 126 13 13 GLU N N 118.61 0.106 . 127 14 14 ARG H H 7.977 0.006 . 128 14 14 ARG HA H 4.038 0.005 . 129 14 14 ARG HB2 H 1.965 0 . 130 14 14 ARG HB3 H 1.965 0 . 131 14 14 ARG HG2 H 1.513 0.001 . 132 14 14 ARG HG3 H 1.79 0 . 133 14 14 ARG HD2 H 3.206 0.002 . 134 14 14 ARG HD3 H 3.206 0.002 . 135 14 14 ARG HE H 7.321 0.007 . 136 14 14 ARG C C 179.514 0 . 137 14 14 ARG CA C 60.033 0.068 . 138 14 14 ARG CB C 29.987 0.039 . 139 14 14 ARG CG C 27.946 0.023 . 140 14 14 ARG CD C 43.49 0.001 . 141 14 14 ARG N N 118.293 0.177 . 142 14 14 ARG NE N 115.901 0.02 . 143 15 15 VAL H H 7.728 0.003 . 144 15 15 VAL HA H 3.973 0.004 . 145 15 15 VAL HB H 1.928 0.003 . 146 15 15 VAL HG1 H 0.926 0.004 . 147 15 15 VAL HG2 H 0.875 0.001 . 148 15 15 VAL C C 177.672 0 . 149 15 15 VAL CA C 65.581 0.035 . 150 15 15 VAL CB C 31.473 0.07 . 151 15 15 VAL CG1 C 22.383 0.111 . 152 15 15 VAL N N 118.091 0.009 . 153 16 16 ASP H H 8.361 0.003 . 154 16 16 ASP HA H 4.386 0.003 . 155 16 16 ASP HB2 H 2.793 0.003 . 156 16 16 ASP HB3 H 2.956 0.004 . 157 16 16 ASP C C 179.212 0 . 158 16 16 ASP CA C 58.076 0.043 . 159 16 16 ASP CB C 39.419 0.028 . 160 16 16 ASP N N 124.414 0.024 . 161 17 17 LEU H H 8.242 0.004 . 162 17 17 LEU HA H 4.124 0.004 . 163 17 17 LEU HB2 H 1.62 0.004 . 164 17 17 LEU HB3 H 1.864 0.005 . 165 17 17 LEU HG H 1.801 0.001 . 166 17 17 LEU HD1 H 0.904 0.003 . 167 17 17 LEU HD2 H 0.911 0 . 168 17 17 LEU C C 179.921 0 . 169 17 17 LEU CA C 57.73 0.05 . 170 17 17 LEU CB C 41.595 0.011 . 171 17 17 LEU CD1 C 23.44 0.165 . 172 17 17 LEU CD2 C 24.655 0.065 . 173 17 17 LEU N N 120.312 0.018 . 174 18 18 GLU H H 7.946 0.004 . 175 18 18 GLU HA H 4.263 0.005 . 176 18 18 GLU HB2 H 2 0.002 . 177 18 18 GLU HB3 H 2.34 0.002 . 178 18 18 GLU HG2 H 2.346 0 . 179 18 18 GLU HG3 H 2.466 0.001 . 180 18 18 GLU C C 178.747 0 . 181 18 18 GLU CA C 58.852 0.05 . 182 18 18 GLU CB C 28.822 0.033 . 183 18 18 GLU CG C 34.872 0 . 184 18 18 GLU N N 120.687 0.016 . 185 19 19 ALA H H 7.862 0.003 . 186 19 19 ALA HA H 3.861 0.005 . 187 19 19 ALA HB H 1.278 0.004 . 188 19 19 ALA C C 178.458 0 . 189 19 19 ALA CA C 55.602 0.046 . 190 19 19 ALA CB C 16.904 0.005 . 191 19 19 ALA N N 121.9 0.014 . 192 20 20 VAL H H 7.782 0.004 . 193 20 20 VAL HA H 3.37 0.004 . 194 20 20 VAL HB H 2.164 0.003 . 195 20 20 VAL HG1 H 0.982 0.002 . 196 20 20 VAL HG2 H 1.148 0.002 . 197 20 20 VAL C C 179.026 0 . 198 20 20 VAL CA C 66.557 0.079 . 199 20 20 VAL CB C 32.301 0.065 . 200 20 20 VAL CG1 C 21.031 0.021 . 201 20 20 VAL CG2 C 23.075 0.044 . 202 20 20 VAL N N 118.78 0.01 . 203 21 21 ARG H H 8.514 0.003 . 204 21 21 ARG HA H 4.065 0.004 . 205 21 21 ARG HB2 H 1.924 0 . 206 21 21 ARG HB3 H 1.924 0 . 207 21 21 ARG HG2 H 1.715 0 . 208 21 21 ARG HG3 H 1.715 0 . 209 21 21 ARG HD2 H 3.147 0 . 210 21 21 ARG HD3 H 3.278 0.004 . 211 21 21 ARG HE H 7.643 0.004 . 212 21 21 ARG C C 179.578 0 . 213 21 21 ARG CA C 59.41 0.053 . 214 21 21 ARG CB C 30.04 0.027 . 215 21 21 ARG CG C 27.692 0.1 . 216 21 21 ARG CD C 43.118 0.011 . 217 21 21 ARG N N 122.035 0.051 . 218 21 21 ARG NE N 116.164 0.023 . 219 22 22 LEU H H 8.318 0.004 . 220 22 22 LEU HA H 4.065 0.003 . 221 22 22 LEU HB2 H 1.44 0.006 . 222 22 22 LEU HB3 H 1.751 0.002 . 223 22 22 LEU HG H 1.608 0.002 . 224 22 22 LEU HD1 H 0.613 0.004 . 225 22 22 LEU HD2 H 0.694 0.006 . 226 22 22 LEU C C 178.414 0 . 227 22 22 LEU CA C 57.618 0.09 . 228 22 22 LEU CB C 41.885 0.068 . 229 22 22 LEU CG C 27.011 0.061 . 230 22 22 LEU CD1 C 24.303 0.127 . 231 22 22 LEU N N 119.427 0.037 . 232 23 23 ALA H H 8.462 0.004 . 233 23 23 ALA HA H 3.805 0.004 . 234 23 23 ALA HB H 1.247 0.003 . 235 23 23 ALA C C 178.242 0 . 236 23 23 ALA CA C 55.819 0.029 . 237 23 23 ALA CB C 16.817 0.003 . 238 23 23 ALA N N 121.302 0.024 . 239 24 24 SER H H 7.76 0.004 . 240 24 24 SER HA H 4.284 0.004 . 241 24 24 SER HB2 H 4.089 0.003 . 242 24 24 SER HB3 H 4.089 0.003 . 243 24 24 SER C C 177.523 0 . 244 24 24 SER CA C 62.008 0.018 . 245 24 24 SER CB C 62.899 0.026 . 246 24 24 SER N N 112.477 0.026 . 247 25 25 ILE H H 7.907 0.004 . 248 25 25 ILE HA H 3.912 0.004 . 249 25 25 ILE HB H 2.032 0.003 . 250 25 25 ILE HG12 H 1.22 0.005 . 251 25 25 ILE HG13 H 1.798 0.002 . 252 25 25 ILE HG2 H 0.989 0.004 . 253 25 25 ILE HD1 H 0.864 0.008 . 254 25 25 ILE C C 179.237 0 . 255 25 25 ILE CA C 64.743 0.034 . 256 25 25 ILE CB C 38.682 0.054 . 257 25 25 ILE CG1 C 29.185 0.067 . 258 25 25 ILE CG2 C 17.291 0.013 . 259 25 25 ILE CD1 C 13.839 0.059 . 260 25 25 ILE N N 123.986 0.029 . 261 26 26 VAL H H 8.874 0.003 . 262 26 26 VAL HA H 3.458 0.003 . 263 26 26 VAL HB H 2.282 0.002 . 264 26 26 VAL HG1 H 0.886 0.001 . 265 26 26 VAL HG2 H 1.011 0.003 . 266 26 26 VAL C C 177.374 0 . 267 26 26 VAL CA C 67.665 0.029 . 268 26 26 VAL CB C 30.645 0.065 . 269 26 26 VAL CG1 C 22.612 0.043 . 270 26 26 VAL CG2 C 24.093 0.042 . 271 26 26 VAL N N 122.638 0.011 . 272 27 27 ASP H H 8.789 0.005 . 273 27 27 ASP HA H 4.234 0.005 . 274 27 27 ASP HB2 H 2.672 0.003 . 275 27 27 ASP HB3 H 3.124 0.003 . 276 27 27 ASP C C 177.716 0 . 277 27 27 ASP CA C 58.079 0.051 . 278 27 27 ASP CB C 40.604 0.033 . 279 27 27 ASP N N 120.533 0.015 . 280 28 28 SER H H 7.669 0.003 . 281 28 28 SER HA H 4.143 0.004 . 282 28 28 SER HB2 H 3.999 0.01 . 283 28 28 SER HB3 H 3.999 0.01 . 284 28 28 SER C C 177.155 0 . 285 28 28 SER CA C 61.865 0.117 . 286 28 28 SER CB C 62.875 0.048 . 287 28 28 SER N N 112.497 0.025 . 288 29 29 ARG H H 7.839 0.004 . 289 29 29 ARG HA H 4.097 0.003 . 290 29 29 ARG HB2 H 1.631 0.006 . 291 29 29 ARG HB3 H 1.851 0.007 . 292 29 29 ARG HG2 H 0.706 0.003 . 293 29 29 ARG HG3 H 1.399 0.003 . 294 29 29 ARG HD2 H 2.234 0.003 . 295 29 29 ARG HD3 H 2.908 0.001 . 296 29 29 ARG HE H 6.598 0.008 . 297 29 29 ARG C C 178.652 0 . 298 29 29 ARG CA C 57.024 0.072 . 299 29 29 ARG CB C 30.49 0.072 . 300 29 29 ARG CG C 25.716 0.064 . 301 29 29 ARG CD C 42.6 0.025 . 302 29 29 ARG N N 124.045 0.022 . 303 29 29 ARG NE N 115.86 0.06 . 304 30 30 LEU H H 8.735 0.004 . 305 30 30 LEU HA H 3.819 0.003 . 306 30 30 LEU HB2 H 1.459 0.004 . 307 30 30 LEU HB3 H 1.88 0.003 . 308 30 30 LEU HG H 1.603 0.004 . 309 30 30 LEU HD1 H 0.685 0.004 . 310 30 30 LEU HD2 H 0.683 0.006 . 311 30 30 LEU C C 180.224 0 . 312 30 30 LEU CA C 58.063 0.023 . 313 30 30 LEU CB C 41.779 0.04 . 314 30 30 LEU CG C 26.951 0 . 315 30 30 LEU CD1 C 25.942 0.017 . 316 30 30 LEU CD2 C 22.25 0.068 . 317 30 30 LEU N N 121.68 0.022 . 318 31 31 ILE H H 8.296 0.002 . 319 31 31 ILE HA H 3.761 0.003 . 320 31 31 ILE HB H 1.786 0.004 . 321 31 31 ILE HG12 H 1.077 0.004 . 322 31 31 ILE HG13 H 1.555 0.002 . 323 31 31 ILE HG2 H 0.855 0.001 . 324 31 31 ILE HD1 H 0.76 0.005 . 325 31 31 ILE C C 178.091 0 . 326 31 31 ILE CA C 64.262 0.047 . 327 31 31 ILE CB C 38.317 0.036 . 328 31 31 ILE CG1 C 29.045 0.018 . 329 31 31 ILE CG2 C 17.074 0.026 . 330 31 31 ILE CD1 C 13.115 0.054 . 331 31 31 ILE N N 119.43 0.019 . 332 32 32 GLY H H 7.837 0.005 . 333 32 32 GLY HA2 H 3.905 0.005 . 334 32 32 GLY HA3 H 4.055 0.005 . 335 32 32 GLY C C 175.163 0 . 336 32 32 GLY CA C 46.247 0.032 . 337 32 32 GLY N N 106.192 0.016 . 338 33 33 THR H H 8.172 0.004 . 339 33 33 THR HA H 4.525 0.005 . 340 33 33 THR HB H 4.223 0.004 . 341 33 33 THR HG2 H 1.12 0.004 . 342 33 33 THR C C 175.464 0 . 343 33 33 THR CA C 62.782 0.094 . 344 33 33 THR CB C 71.037 0.028 . 345 33 33 THR CG2 C 21.192 0.298 . 346 33 33 THR N N 111.066 0.016 . 347 34 34 GLY H H 8.142 0.003 . 348 34 34 GLY HA2 H 3.967 0.009 . 349 34 34 GLY HA3 H 4.129 0.009 . 350 34 34 GLY C C 173.255 0 . 351 34 34 GLY CA C 45.333 0.041 . 352 34 34 GLY N N 110.42 0.027 . 353 35 35 SER H H 7.789 0.003 . 354 35 35 SER HA H 4.455 0.005 . 355 35 35 SER HB2 H 3.724 0.004 . 356 35 35 SER HB3 H 3.724 0.004 . 357 35 35 SER C C 172.287 0 . 358 35 35 SER CA C 57.544 0.06 . 359 35 35 SER CB C 64.779 0.024 . 360 35 35 SER N N 113.044 0.013 . 361 36 36 VAL H H 8.56 0.002 . 362 36 36 VAL HA H 4.103 0.005 . 363 36 36 VAL HB H 1.895 0.007 . 364 36 36 VAL HG1 H 0.844 0.001 . 365 36 36 VAL HG2 H 0.872 0.001 . 366 36 36 VAL C C 172.626 0 . 367 36 36 VAL CA C 61.315 0.028 . 368 36 36 VAL CB C 33.702 0.03 . 369 36 36 VAL CG1 C 21.762 0.015 . 370 36 36 VAL N N 118.666 0.008 . 371 37 37 ASP H H 7.265 0.004 . 372 37 37 ASP HA H 4.872 0.004 . 373 37 37 ASP HB2 H 2.758 0.004 . 374 37 37 ASP HB3 H 3.103 0.003 . 375 37 37 ASP C C 175.556 0 . 376 37 37 ASP CA C 51.793 0.06 . 377 37 37 ASP CB C 42.956 0.022 . 378 37 37 ASP N N 121.74 0.014 . 379 38 38 GLU H H 8.978 0.003 . 380 38 38 GLU HA H 3.727 0.003 . 381 38 38 GLU HB2 H 2.09 0.007 . 382 38 38 GLU HB3 H 2.177 0.002 . 383 38 38 GLU HG2 H 2.475 0 . 384 38 38 GLU HG3 H 2.513 0 . 385 38 38 GLU C C 177.503 0 . 386 38 38 GLU CA C 60.242 0.02 . 387 38 38 GLU CB C 28.829 0.019 . 388 38 38 GLU CG C 35.192 0 . 389 38 38 GLU N N 120.118 0.012 . 390 39 39 ASP H H 8.312 0.003 . 391 39 39 ASP HA H 4.316 0.004 . 392 39 39 ASP HB2 H 2.675 0.004 . 393 39 39 ASP HB3 H 2.758 0.004 . 394 39 39 ASP C C 178.143 0 . 395 39 39 ASP CA C 57.614 0.029 . 396 39 39 ASP CB C 39.72 0.032 . 397 39 39 ASP N N 118.768 0.051 . 398 40 40 PHE H H 8.107 0.003 . 399 40 40 PHE HA H 4.274 0.004 . 400 40 40 PHE HB2 H 3.001 0.003 . 401 40 40 PHE HB3 H 3.432 0.003 . 402 40 40 PHE HD1 H 7.146 0.001 . 403 40 40 PHE HD2 H 7.146 0.001 . 404 40 40 PHE HE1 H 7.146 0.001 . 405 40 40 PHE HE2 H 7.146 0.001 . 406 40 40 PHE C C 177.679 0 . 407 40 40 PHE CA C 60.921 0.013 . 408 40 40 PHE CB C 39.583 0.023 . 409 40 40 PHE N N 119.951 0.012 . 410 41 41 LEU H H 7.886 0.002 . 411 41 41 LEU HA H 3.592 0.004 . 412 41 41 LEU HB2 H 1.402 0.004 . 413 41 41 LEU HB3 H 1.647 0.004 . 414 41 41 LEU HG H 1.764 0.004 . 415 41 41 LEU HD1 H 0.711 0.001 . 416 41 41 LEU HD2 H 0.716 0.004 . 417 41 41 LEU C C 178.688 0 . 418 41 41 LEU CA C 57.61 0.047 . 419 41 41 LEU CB C 41.981 0.023 . 420 41 41 LEU CG C 26.699 0.158 . 421 41 41 LEU CD1 C 23.922 0.083 . 422 41 41 LEU CD2 C 24.974 0.235 . 423 41 41 LEU N N 117.982 0.014 . 424 42 42 ARG H H 8.61 0.004 . 425 42 42 ARG HA H 3.81 0.004 . 426 42 42 ARG HB2 H 1.898 0.001 . 427 42 42 ARG HB3 H 1.979 0.002 . 428 42 42 ARG HG2 H 1.677 0.001 . 429 42 42 ARG HG3 H 1.745 0.002 . 430 42 42 ARG HD2 H 3.24 0 . 431 42 42 ARG HD3 H 3.283 0.002 . 432 42 42 ARG HE H 7.422 0 . 433 42 42 ARG C C 178.185 0 . 434 42 42 ARG CA C 59.721 0.063 . 435 42 42 ARG CB C 30.014 0.04 . 436 42 42 ARG CG C 28.128 0.067 . 437 42 42 ARG CD C 43.477 0.001 . 438 42 42 ARG N N 118.46 0.01 . 439 42 42 ARG NE N 116.264 0 . 440 43 43 GLU H H 7.293 0.004 . 441 43 43 GLU HA H 4.12 0.003 . 442 43 43 GLU HB2 H 2.035 0.003 . 443 43 43 GLU HB3 H 2.035 0.003 . 444 43 43 GLU HG2 H 2.33 0.002 . 445 43 43 GLU HG3 H 2.457 0.003 . 446 43 43 GLU C C 177.268 0 . 447 43 43 GLU CA C 57.321 0.054 . 448 43 43 GLU CB C 28.791 0 . 449 43 43 GLU CG C 34.713 0 . 450 43 43 GLU N N 115.047 0.017 . 451 44 44 GLN H H 7.442 0.003 . 452 44 44 GLN HA H 4.176 0.008 . 453 44 44 GLN HB2 H 1.435 0.002 . 454 44 44 GLN HB3 H 2.117 0.003 . 455 44 44 GLN HG2 H 1.437 0.002 . 456 44 44 GLN HG3 H 2.04 0.003 . 457 44 44 GLN HE21 H 6.375 0 . 458 44 44 GLN HE22 H 6.662 0.002 . 459 44 44 GLN C C 176.527 0 . 460 44 44 GLN CA C 54.931 0.035 . 461 44 44 GLN CB C 28.62 0.059 . 462 44 44 GLN CG C 32.018 0.046 . 463 44 44 GLN N N 114.209 0.016 . 464 44 44 GLN NE2 N 113.996 0.001 . 465 45 45 ILE H H 7.305 0.004 . 466 45 45 ILE HA H 4.018 0.003 . 467 45 45 ILE HB H 1.812 0.004 . 468 45 45 ILE HG12 H 1.182 0.002 . 469 45 45 ILE HG13 H 1.379 0.003 . 470 45 45 ILE HG2 H 0.82 0.001 . 471 45 45 ILE HD1 H 0.621 0.003 . 472 45 45 ILE C C 175.055 0 . 473 45 45 ILE CA C 61.255 0.064 . 474 45 45 ILE CB C 38.45 0.052 . 475 45 45 ILE CG1 C 27.157 0.023 . 476 45 45 ILE CG2 C 17.764 0.023 . 477 45 45 ILE CD1 C 13.488 0.031 . 478 45 45 ILE N N 117.57 0.012 . 479 46 46 ARG H H 8.406 0.002 . 480 46 46 ARG HA H 4.26 0.004 . 481 46 46 ARG HB2 H 1.755 0.005 . 482 46 46 ARG HB3 H 1.826 0.007 . 483 46 46 ARG HG2 H 1.532 0.001 . 484 46 46 ARG HG3 H 1.532 0.001 . 485 46 46 ARG HD2 H 3.12 0.002 . 486 46 46 ARG HD3 H 3.12 0.002 . 487 46 46 ARG C C 175.742 0 . 488 46 46 ARG CA C 56.511 0.034 . 489 46 46 ARG CB C 30.702 0.007 . 490 46 46 ARG CG C 26.935 0.012 . 491 46 46 ARG CD C 43.39 0 . 492 46 46 ARG N N 123.096 0.04 . 493 47 47 ASP H H 8.383 0.003 . 494 47 47 ASP HA H 4.518 0.005 . 495 47 47 ASP HB2 H 2.712 0.011 . 496 47 47 ASP HB3 H 2.712 0.011 . 497 47 47 ASP C C 175.27 0 . 498 47 47 ASP CA C 54.64 0.028 . 499 47 47 ASP CB C 40.407 0.014 . 500 47 47 ASP N N 118.776 0.015 . 501 48 48 ALA H H 7.894 0.002 . 502 48 48 ALA HA H 4.439 0.003 . 503 48 48 ALA HB H 1.327 0.004 . 504 48 48 ALA C C 177.045 0 . 505 48 48 ALA CA C 52.387 0.252 . 506 48 48 ALA CB C 18.964 0.014 . 507 48 48 ALA N N 121.022 0.013 . 508 49 49 ARG H H 7.981 0.005 . 509 49 49 ARG HA H 4.412 0.008 . 510 49 49 ARG HB2 H 1.947 0.005 . 511 49 49 ARG HB3 H 2.068 0.003 . 512 49 49 ARG HG2 H 1.747 0 . 513 49 49 ARG HG3 H 1.822 0 . 514 49 49 ARG HD2 H 3.238 0 . 515 49 49 ARG HD3 H 3.238 0 . 516 49 49 ARG C C 175.254 0 . 517 49 49 ARG CA C 56.659 0.187 . 518 49 49 ARG CB C 31.093 0.017 . 519 49 49 ARG CG C 27.536 0.138 . 520 49 49 ARG CD C 42.71 0.046 . 521 49 49 ARG N N 118.744 0.077 . 522 50 50 TYR H H 7.709 0.004 . 523 50 50 TYR HA H 5.361 0.005 . 524 50 50 TYR HB2 H 2.508 0.003 . 525 50 50 TYR HB3 H 3.205 0.004 . 526 50 50 TYR HD1 H 6.73 0 . 527 50 50 TYR HD2 H 6.73 0 . 528 50 50 TYR HE1 H 6.73 0 . 529 50 50 TYR HE2 H 6.73 0 . 530 50 50 TYR C C 173.22 0 . 531 50 50 TYR CA C 56.018 0.069 . 532 50 50 TYR CB C 42.263 0.05 . 533 50 50 TYR N N 119.57 0.011 . 534 51 51 ALA H H 8.292 0.005 . 535 51 51 ALA HA H 5.291 0.004 . 536 51 51 ALA HB H 0.978 0.002 . 537 51 51 ALA C C 174.078 0 . 538 51 51 ALA CA C 50.183 0.022 . 539 51 51 ALA CB C 23.062 0.027 . 540 51 51 ALA N N 127.518 0.01 . 541 52 52 VAL H H 8.823 0.004 . 542 52 52 VAL HA H 4.737 0.008 . 543 52 52 VAL HB H 1.84 0.005 . 544 52 52 VAL HG1 H 0.702 0.006 . 545 52 52 VAL HG2 H 0.834 0.002 . 546 52 52 VAL C C 175.186 0 . 547 52 52 VAL CA C 60.507 0.074 . 548 52 52 VAL CB C 34.853 0.035 . 549 52 52 VAL CG1 C 21.801 0.075 . 550 52 52 VAL CG2 C 21.524 0.106 . 551 52 52 VAL N N 117.932 0.012 . 552 53 53 ILE H H 9.331 0.004 . 553 53 53 ILE HA H 4.912 0.004 . 554 53 53 ILE HB H 1.841 0.003 . 555 53 53 ILE HG12 H 1.215 0.005 . 556 53 53 ILE HG13 H 1.376 0.027 . 557 53 53 ILE HG2 H 0.79 0.003 . 558 53 53 ILE HD1 H 0.745 0.003 . 559 53 53 ILE C C 174.86 0 . 560 53 53 ILE CA C 59.503 0.036 . 561 53 53 ILE CB C 39.909 0.023 . 562 53 53 ILE CG1 C 28.861 0.024 . 563 53 53 ILE CG2 C 18.619 0.029 . 564 53 53 ILE CD1 C 14.695 0.057 . 565 53 53 ILE N N 128.127 0.019 . 566 54 54 ARG H H 8.756 0.004 . 567 54 54 ARG HA H 4.823 0.01 . 568 54 54 ARG HB2 H 1.758 0.001 . 569 54 54 ARG HB3 H 1.758 0.001 . 570 54 54 ARG HG2 H 1.412 0 . 571 54 54 ARG HG3 H 1.516 0 . 572 54 54 ARG HD2 H 3.062 0 . 573 54 54 ARG HD3 H 3.137 0 . 574 54 54 ARG C C 175.035 0 . 575 54 54 ARG CA C 55.01 0.041 . 576 54 54 ARG CB C 30.642 0.014 . 577 54 54 ARG CD C 43.5 0 . 578 54 54 ARG N N 127.985 0.025 . 579 55 55 ILE H H 9.362 0.004 . 580 55 55 ILE HA H 4.223 0.007 . 581 55 55 ILE HB H 1.603 0.003 . 582 55 55 ILE HG12 H 0.707 0.004 . 583 55 55 ILE HG13 H 1.454 0.003 . 584 55 55 ILE HG2 H 0.871 0.001 . 585 55 55 ILE HD1 H 0.796 0.004 . 586 55 55 ILE CA C 58.345 0.106 . 587 55 55 ILE CB C 40.363 0.109 . 588 55 55 ILE CG1 C 29.108 0.084 . 589 55 55 ILE CG2 C 17.363 0.021 . 590 55 55 ILE CD1 C 14.406 0.044 . 591 55 55 ILE N N 130.007 0.032 . 592 56 56 PRO HA H 4.262 0.003 . 593 56 56 PRO HB2 H 1.93 0.01 . 594 56 56 PRO HB3 H 2.288 0.003 . 595 56 56 PRO HG2 H 1.944 0.003 . 596 56 56 PRO HG3 H 2.158 0.003 . 597 56 56 PRO HD2 H 3.606 0.003 . 598 56 56 PRO HD3 H 3.699 0 . 599 56 56 PRO C C 177.537 0 . 600 56 56 PRO CA C 64.484 0.065 . 601 56 56 PRO CB C 31.663 0.068 . 602 56 56 PRO CG C 27.704 0.027 . 603 56 56 PRO CD C 51.002 0.02 . 604 57 57 GLY H H 8.778 0.002 . 605 57 57 GLY HA2 H 3.7 0.004 . 606 57 57 GLY HA3 H 4.184 0.004 . 607 57 57 GLY C C 173.789 0 . 608 57 57 GLY CA C 45.567 0.017 . 609 57 57 GLY N N 111.928 0.033 . 610 58 58 GLN H H 7.979 0 . 611 58 58 GLN HA H 4.97 0.003 . 612 58 58 GLN HB2 H 1.76 0.001 . 613 58 58 GLN HB3 H 2.266 0.004 . 614 58 58 GLN HG2 H 2.235 0.001 . 615 58 58 GLN HG3 H 2.235 0.001 . 616 58 58 GLN HE21 H 6.785 0.002 . 617 58 58 GLN HE22 H 7.533 0.002 . 618 58 58 GLN CA C 53.022 0.02 . 619 58 58 GLN CB C 29.904 0.033 . 620 58 58 GLN CG C 33.243 0.027 . 621 58 58 GLN N N 118.557 0.105 . 622 58 58 GLN NE2 N 111.738 0 . 623 59 59 PRO HA H 4.506 0.005 . 624 59 59 PRO HB2 H 1.874 0.006 . 625 59 59 PRO HB3 H 2.395 0.003 . 626 59 59 PRO HG2 H 1.974 0 . 627 59 59 PRO HG3 H 2.133 0.004 . 628 59 59 PRO HD2 H 3.711 0 . 629 59 59 PRO HD3 H 3.819 0 . 630 59 59 PRO C C 177.357 0 . 631 59 59 PRO CA C 62.805 0.044 . 632 59 59 PRO CB C 31.927 0.078 . 633 59 59 PRO CG C 27.831 0.056 . 634 59 59 PRO CD C 50.79 0.041 . 635 60 60 VAL H H 8.434 0.003 . 636 60 60 VAL HA H 4.025 0.004 . 637 60 60 VAL HB H 1.965 0.003 . 638 60 60 VAL HG1 H 0.885 0.002 . 639 60 60 VAL HG2 H 0.984 0.003 . 640 60 60 VAL C C 175.153 0 . 641 60 60 VAL CA C 63.645 0.034 . 642 60 60 VAL CB C 32.392 0.064 . 643 60 60 VAL CG1 C 21.288 0.024 . 644 60 60 VAL CG2 C 22.165 0.068 . 645 60 60 VAL N N 122.795 0.016 . 646 61 61 VAL H H 8.093 0.003 . 647 61 61 VAL HA H 4.37 0.003 . 648 61 61 VAL HB H 1.893 0.004 . 649 61 61 VAL HG1 H 0.952 0.007 . 650 61 61 VAL HG2 H 0.774 0.002 . 651 61 61 VAL C C 173.641 0 . 652 61 61 VAL CA C 61.564 0.064 . 653 61 61 VAL CB C 33.948 0.071 . 654 61 61 VAL CG1 C 21.108 0.101 . 655 61 61 VAL N N 126.197 0.02 . 656 62 62 GLU H H 8.661 0.001 . 657 62 62 GLU HA H 5.229 0.004 . 658 62 62 GLU HB2 H 1.913 0.006 . 659 62 62 GLU HB3 H 2.033 0.003 . 660 62 62 GLU HG2 H 2.217 0.005 . 661 62 62 GLU HG3 H 2.217 0.005 . 662 62 62 GLU C C 175.002 0 . 663 62 62 GLU CA C 54.29 0.045 . 664 62 62 GLU CB C 33.05 0.078 . 665 62 62 GLU CG C 36.119 0.065 . 666 62 62 GLU N N 126.197 0.023 . 667 63 63 VAL H H 8.802 0.004 . 668 63 63 VAL HA H 4.463 0.005 . 669 63 63 VAL HB H 1.859 0.003 . 670 63 63 VAL HG1 H 0.77 0.005 . 671 63 63 VAL HG2 H 0.863 0 . 672 63 63 VAL C C 173.79 0 . 673 63 63 VAL CA C 60.583 0.035 . 674 63 63 VAL CB C 35.327 0.012 . 675 63 63 VAL CG1 C 21.008 0.032 . 676 63 63 VAL CG2 C 22.086 0 . 677 63 63 VAL N N 120.474 0.014 . 678 64 64 GLY H H 8.329 0.003 . 679 64 64 GLY HA2 H 3.805 0.006 . 680 64 64 GLY HA3 H 4.854 0.005 . 681 64 64 GLY C C 174.406 0 . 682 64 64 GLY CA C 43.927 0.009 . 683 64 64 GLY N N 110.035 0.019 . 684 65 65 THR H H 8.193 0.002 . 685 65 65 THR HA H 4.412 0.004 . 686 65 65 THR HB H 3.837 0.003 . 687 65 65 THR HG2 H 1.098 0.007 . 688 65 65 THR C C 173.413 0 . 689 65 65 THR CA C 61.107 0.02 . 690 65 65 THR CB C 70.673 0.016 . 691 65 65 THR CG2 C 21.539 0.02 . 692 65 65 THR N N 115.578 0.01 . 693 66 66 LYS H H 8.542 0.001 . 694 66 66 LYS HA H 3 0.003 . 695 66 66 LYS HB2 H 0.999 0.003 . 696 66 66 LYS HB3 H 1.337 0.008 . 697 66 66 LYS HG2 H 0.684 0.005 . 698 66 66 LYS HG3 H 0.948 0.005 . 699 66 66 LYS HD2 H 1.407 0.004 . 700 66 66 LYS HD3 H 1.407 0.004 . 701 66 66 LYS HE2 H 2.832 0.002 . 702 66 66 LYS HE3 H 2.832 0.002 . 703 66 66 LYS CA C 54.94 0.054 . 704 66 66 LYS CB C 32.44 0.039 . 705 66 66 LYS CG C 23.983 0.04 . 706 66 66 LYS CD C 29.4 0.02 . 707 66 66 LYS CE C 41.969 0.031 . 708 66 66 LYS N N 130.875 0.033 . 709 67 67 PRO HA H 4.481 0.004 . 710 67 67 PRO HB2 H 1.713 0.006 . 711 67 67 PRO HB3 H 2.189 0.004 . 712 67 67 PRO HG2 H 1.674 0.002 . 713 67 67 PRO HG3 H 1.709 0.004 . 714 67 67 PRO HD2 H 3.258 0.003 . 715 67 67 PRO HD3 H 3.707 0.005 . 716 67 67 PRO C C 175.961 0 . 717 67 67 PRO CA C 62.316 0.033 . 718 67 67 PRO CB C 32.153 0.022 . 719 67 67 PRO CG C 27.144 0.028 . 720 67 67 PRO CD C 50.504 0.07 . 721 68 68 THR H H 8.161 0.002 . 722 68 68 THR HA H 4.347 0.004 . 723 68 68 THR HB H 4.212 0.006 . 724 68 68 THR HG2 H 1.111 0.006 . 725 68 68 THR C C 174.47 0 . 726 68 68 THR CA C 60.943 0.016 . 727 68 68 THR CB C 70.473 0.105 . 728 68 68 THR CG2 C 21.541 0.031 . 729 68 68 THR N N 112.083 0.016 . 730 69 69 GLY H H 8.189 0.002 . 731 69 69 GLY HA2 H 3.872 0.002 . 732 69 69 GLY HA3 H 3.948 0.003 . 733 69 69 GLY C C 173.533 0 . 734 69 69 GLY CA C 44.806 0.009 . 735 69 69 GLY N N 110.018 0.023 . 736 70 70 ASP H H 8.514 0 . 737 70 70 ASP HA H 4.619 0.005 . 738 70 70 ASP HB2 H 2.58 0.003 . 739 70 70 ASP HB3 H 2.667 0.002 . 740 70 70 ASP C C 176.401 0 . 741 70 70 ASP CA C 54.611 0.036 . 742 70 70 ASP CB C 40.483 0.028 . 743 70 70 ASP N N 123.394 0.014 . 744 71 71 VAL H H 8.243 0.002 . 745 71 71 VAL HA H 4.777 0.005 . 746 71 71 VAL HB H 1.982 0.003 . 747 71 71 VAL HG1 H 0.669 0.002 . 748 71 71 VAL HG2 H 0.687 0.001 . 749 71 71 VAL C C 175.742 0 . 750 71 71 VAL CA C 60.126 0.063 . 751 71 71 VAL CB C 35.772 0.042 . 752 71 71 VAL CG1 C 18.719 0.017 . 753 71 71 VAL CG2 C 21.87 0.03 . 754 71 71 VAL N N 117.872 0.016 . 755 72 72 LEU H H 8.929 0.003 . 756 72 72 LEU HA H 4.706 0.008 . 757 72 72 LEU HB2 H 1.355 0.005 . 758 72 72 LEU HB3 H 1.603 0.006 . 759 72 72 LEU HG H 1.485 0.002 . 760 72 72 LEU HD1 H 0.799 0.003 . 761 72 72 LEU HD2 H 0.842 0.002 . 762 72 72 LEU C C 175.939 0 . 763 72 72 LEU CA C 53.957 0.035 . 764 72 72 LEU CB C 44.388 0.054 . 765 72 72 LEU CG C 27.349 0.041 . 766 72 72 LEU CD1 C 26.448 0.118 . 767 72 72 LEU CD2 C 23.61 0.039 . 768 72 72 LEU N N 123.535 0.021 . 769 73 73 GLN H H 9.266 0.002 . 770 73 73 GLN HA H 5.415 0.005 . 771 73 73 GLN HB2 H 1.846 0.003 . 772 73 73 GLN HB3 H 2.009 0.003 . 773 73 73 GLN HG2 H 2.145 0.004 . 774 73 73 GLN HG3 H 2.326 0.003 . 775 73 73 GLN HE21 H 6.879 0.001 . 776 73 73 GLN HE22 H 7.425 0.001 . 777 73 73 GLN C C 174.999 0 . 778 73 73 GLN CA C 54.083 0.05 . 779 73 73 GLN CB C 32.52 0.066 . 780 73 73 GLN CG C 34.581 0.138 . 781 73 73 GLN N N 119.62 0.018 . 782 73 73 GLN NE2 N 111.789 0 . 783 74 74 GLY H H 9.443 0.002 . 784 74 74 GLY HA2 H 3.28 0.003 . 785 74 74 GLY HA3 H 4.858 0.004 . 786 74 74 GLY C C 171.822 0 . 787 74 74 GLY CA C 44.047 0.057 . 788 74 74 GLY N N 113.613 0.027 . 789 75 75 ARG H H 8.685 0.002 . 790 75 75 ARG HA H 5.572 0.004 . 791 75 75 ARG HB2 H 1.606 0.005 . 792 75 75 ARG HB3 H 1.78 0.004 . 793 75 75 ARG HG2 H 1.488 0.001 . 794 75 75 ARG HG3 H 1.488 0.001 . 795 75 75 ARG HD2 H 3.122 0.002 . 796 75 75 ARG HD3 H 3.122 0.002 . 797 75 75 ARG C C 175.098 0 . 798 75 75 ARG CA C 54.508 0.042 . 799 75 75 ARG CB C 34.568 0.029 . 800 75 75 ARG CG C 28.24 0.034 . 801 75 75 ARG CD C 43.464 0.025 . 802 75 75 ARG N N 122.579 0.024 . 803 76 76 ALA H H 8.66 0.007 . 804 76 76 ALA HA H 4.606 0.003 . 805 76 76 ALA HB H 1.228 0.004 . 806 76 76 ALA C C 175.454 0 . 807 76 76 ALA CA C 51.777 0.021 . 808 76 76 ALA CB C 22.775 0.015 . 809 76 76 ALA N N 122.446 0.04 . 810 77 77 THR H H 8.561 0.001 . 811 77 77 THR HA H 5.058 0.005 . 812 77 77 THR HB H 3.909 0.004 . 813 77 77 THR HG2 H 1.206 0.005 . 814 77 77 THR C C 175.55 0 . 815 77 77 THR CA C 61.094 0.028 . 816 77 77 THR CB C 70.462 0.026 . 817 77 77 THR CG2 C 21.211 0.057 . 818 77 77 THR N N 117.061 0.017 . 819 78 78 GLY H H 8.719 0.002 . 820 78 78 GLY HA2 H 3.826 0.004 . 821 78 78 GLY HA3 H 4.547 0.009 . 822 78 78 GLY C C 175.317 0 . 823 78 78 GLY CA C 44.059 0.015 . 824 78 78 GLY N N 111.203 0.034 . 825 79 79 GLU H H 10.445 0.004 . 826 79 79 GLU HA H 4.066 0.003 . 827 79 79 GLU HB2 H 1.911 0.009 . 828 79 79 GLU HB3 H 2.03 0.005 . 829 79 79 GLU HG2 H 2.373 0.005 . 830 79 79 GLU HG3 H 2.471 0.006 . 831 79 79 GLU C C 178.216 0 . 832 79 79 GLU CA C 58.209 0.015 . 833 79 79 GLU CB C 28.817 0.037 . 834 79 79 GLU CG C 34.649 0 . 835 79 79 GLU N N 123.523 0.013 . 836 80 80 GLU H H 7.749 0.004 . 837 80 80 GLU HA H 4.428 0.004 . 838 80 80 GLU HB2 H 2.044 0.003 . 839 80 80 GLU HB3 H 2.37 0.04 . 840 80 80 GLU HG2 H 2.286 0 . 841 80 80 GLU HG3 H 2.427 0.008 . 842 80 80 GLU C C 176.043 0 . 843 80 80 GLU CA C 54.526 0.046 . 844 80 80 GLU CB C 27.481 0.027 . 845 80 80 GLU CG C 33.345 0.057 . 846 80 80 GLU N N 113.946 0.02 . 847 81 81 GLY H H 7.546 0.003 . 848 81 81 GLY HA2 H 3.501 0.003 . 849 81 81 GLY HA3 H 4.16 0.011 . 850 81 81 GLY C C 173.177 0 . 851 81 81 GLY CA C 45.362 0.018 . 852 81 81 GLY N N 105.593 0.014 . 853 82 82 GLU H H 9.655 0.002 . 854 82 82 GLU HA H 5.024 0.005 . 855 82 82 GLU HB2 H 1.768 0.005 . 856 82 82 GLU HB3 H 1.878 0.004 . 857 82 82 GLU HG2 H 2.201 0 . 858 82 82 GLU HG3 H 2.201 0 . 859 82 82 GLU C C 173.754 0 . 860 82 82 GLU CA C 54.071 0.315 . 861 82 82 GLU CB C 28.816 0.013 . 862 82 82 GLU CG C 32.286 0 . 863 82 82 GLU N N 122.26 0.008 . 864 83 83 THR H H 8.56 0.002 . 865 83 83 THR HA H 5.06 0.004 . 866 83 83 THR HB H 4.229 0.007 . 867 83 83 THR HG2 H 1.23 0.002 . 868 83 83 THR C C 173.659 0 . 869 83 83 THR CA C 60.707 0.034 . 870 83 83 THR CB C 71.021 0.053 . 871 83 83 THR CG2 C 21.7 0 . 872 83 83 THR N N 114.856 0.023 . 873 84 84 VAL H H 9.071 0.003 . 874 84 84 VAL HA H 4.725 0.005 . 875 84 84 VAL HB H 1.938 0.003 . 876 84 84 VAL HG1 H 0.786 0.001 . 877 84 84 VAL HG2 H 0.875 0 . 878 84 84 VAL C C 173.712 0 . 879 84 84 VAL CA C 61.047 0.081 . 880 84 84 VAL CB C 34.974 0.01 . 881 84 84 VAL CG1 C 21.894 0 . 882 84 84 VAL CG2 C 20.511 0.008 . 883 84 84 VAL N N 122.739 0.017 . 884 85 85 LEU H H 8.68 0.003 . 885 85 85 LEU HA H 5.462 0.005 . 886 85 85 LEU HB2 H 1.505 0.002 . 887 85 85 LEU HB3 H 1.745 0.003 . 888 85 85 LEU HG H 1.42 0.004 . 889 85 85 LEU HD1 H 0.91 0.012 . 890 85 85 LEU HD2 H 0.88 0.002 . 891 85 85 LEU C C 175.096 0 . 892 85 85 LEU CA C 53.547 0.027 . 893 85 85 LEU CB C 45.265 0.028 . 894 85 85 LEU CG C 28.169 0.104 . 895 85 85 LEU CD1 C 24.041 0.052 . 896 85 85 LEU CD2 C 25.445 0.059 . 897 85 85 LEU N N 130.003 0.03 . 898 86 86 VAL H H 9.298 0.003 . 899 86 86 VAL HA H 5.111 0.005 . 900 86 86 VAL HB H 1.853 0.005 . 901 86 86 VAL HG1 H 0.847 0.062 . 902 86 86 VAL HG2 H 0.913 0 . 903 86 86 VAL C C 175.32 0 . 904 86 86 VAL CA C 59.95 0.064 . 905 86 86 VAL CB C 35.025 0.015 . 906 86 86 VAL CG1 C 21.68 0 . 907 86 86 VAL N N 122.878 0.018 . 908 87 87 GLU H H 8.921 0.004 . 909 87 87 GLU HA H 5.801 0.004 . 910 87 87 GLU HB2 H 1.959 0.004 . 911 87 87 GLU HB3 H 2.008 0.006 . 912 87 87 GLU HG2 H 2.4 0.003 . 913 87 87 GLU HG3 H 2.4 0.003 . 914 87 87 GLU C C 175.017 0 . 915 87 87 GLU CA C 54.099 0.05 . 916 87 87 GLU CB C 33.874 0.112 . 917 87 87 GLU CG C 34.487 0.035 . 918 87 87 GLU N N 120.537 0.014 . 919 88 88 GLU H H 8.45 0.004 . 920 88 88 GLU HA H 5.071 0.005 . 921 88 88 GLU HB2 H 1.794 0.004 . 922 88 88 GLU HB3 H 2.131 0.003 . 923 88 88 GLU HG2 H 2.328 0.003 . 924 88 88 GLU HG3 H 2.328 0.003 . 925 88 88 GLU CA C 52.667 0.056 . 926 88 88 GLU CB C 32.697 0.077 . 927 88 88 GLU CG C 33.992 0.004 . 928 88 88 GLU N N 118.625 0.018 . 929 89 89 PRO HA H 4.599 0.004 . 930 89 89 PRO HB2 H 2.023 0.003 . 931 89 89 PRO HB3 H 2.412 0.003 . 932 89 89 PRO HG2 H 1.977 0.001 . 933 89 89 PRO HG3 H 2.178 0.003 . 934 89 89 PRO HD2 H 3.625 0 . 935 89 89 PRO HD3 H 3.836 0.001 . 936 89 89 PRO C C 175.524 0 . 937 89 89 PRO CA C 63.131 0.078 . 938 89 89 PRO CB C 32.084 0.102 . 939 89 89 PRO CG C 27.607 0.086 . 940 89 89 PRO CD C 50.78 0.046 . 941 90 90 ARG H H 7.928 0.002 . 942 90 90 ARG HA H 3.948 0.003 . 943 90 90 ARG HB2 H 1.426 0.004 . 944 90 90 ARG HB3 H 1.598 0.006 . 945 90 90 ARG HG2 H 1.52 0 . 946 90 90 ARG HG3 H 1.52 0 . 947 90 90 ARG HD2 H 3.128 0.002 . 948 90 90 ARG HD3 H 3.128 0.002 . 949 90 90 ARG CA C 58.354 0.051 . 950 90 90 ARG CB C 31.311 0.03 . 951 90 90 ARG CG C 27.912 0.028 . 952 90 90 ARG CD C 43.627 0.014 . 953 90 90 ARG N N 127.183 0.024 . stop_ save_