data_19755 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure determination of substrate binding domain of MecA ; _BMRB_accession_number 19755 _BMRB_flat_file_name bmr19755.str _Entry_type original _Submission_date 2014-01-29 _Accession_date 2014-01-29 _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 Zhang Yong-hui . . 2 Zhang Yi . . 3 Jin Changwen . . 4 Shi Yigong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 409 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-09 original author . stop_ _Original_release_date 2015-02-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure and interaction analysis of the substrate binding domain of MecA' _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 Zhang Yong-hui . . 2 Zhang Yi . . 3 Jin Changwen . . 4 Shi Yigong . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _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 MecA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MecA $MecA-NTD 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_MecA-NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MecA-NTD _Molecular_mass 10904.278 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MEIERINEHTVKFYMSYGDI EDRGFDREEIWYNRERSEEL FWEVMDEVHEEEEFAVEGPL WIQVQALDKGLEIIVTKAQL SKDLDKLVPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 ILE 4 4 GLU 5 5 ARG 6 6 ILE 7 7 ASN 8 8 GLU 9 9 HIS 10 10 THR 11 11 VAL 12 12 LYS 13 13 PHE 14 14 TYR 15 15 MET 16 16 SER 17 17 TYR 18 18 GLY 19 19 ASP 20 20 ILE 21 21 GLU 22 22 ASP 23 23 ARG 24 24 GLY 25 25 PHE 26 26 ASP 27 27 ARG 28 28 GLU 29 29 GLU 30 30 ILE 31 31 TRP 32 32 TYR 33 33 ASN 34 34 ARG 35 35 GLU 36 36 ARG 37 37 SER 38 38 GLU 39 39 GLU 40 40 LEU 41 41 PHE 42 42 TRP 43 43 GLU 44 44 VAL 45 45 MET 46 46 ASP 47 47 GLU 48 48 VAL 49 49 HIS 50 50 GLU 51 51 GLU 52 52 GLU 53 53 GLU 54 54 PHE 55 55 ALA 56 56 VAL 57 57 GLU 58 58 GLY 59 59 PRO 60 60 LEU 61 61 TRP 62 62 ILE 63 63 GLN 64 64 VAL 65 65 GLN 66 66 ALA 67 67 LEU 68 68 ASP 69 69 LYS 70 70 GLY 71 71 LEU 72 72 GLU 73 73 ILE 74 74 ILE 75 75 VAL 76 76 THR 77 77 LYS 78 78 ALA 79 79 GLN 80 80 LEU 81 81 SER 82 82 LYS 83 83 ASP 84 84 LEU 85 85 ASP 86 86 LYS 87 87 LEU 88 88 VAL 89 89 PRO 90 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 2MK6 "Structure Determination Of Substrate Binding Domain Of Meca" 100.00 90 100.00 100.00 1.73e-56 PDB 3J3R "Structural Dynamics Of The Meca-clpc Complex Revealed By Cryo-em" 96.67 218 97.70 97.70 1.70e-51 PDB 3J3S "Structural Dynamics Of The Meca-clpc Complex Revealed By Cryo-em" 96.67 218 97.70 97.70 1.70e-51 PDB 3J3T "Structural Dynamics Of The Meca-clpc Complex Revealed By Cryo-em" 96.67 218 97.70 97.70 1.70e-51 PDB 3J3U "Structural Dynamics Of The Meca-clpc Complex Revealed By Cryo-em" 96.67 218 97.70 97.70 1.70e-51 DBJ BAI84705 "adaptor protein [Bacillus subtilis subsp. natto BEST195]" 96.67 218 97.70 97.70 1.81e-51 DBJ BAM50072 "adaptor protein [Bacillus subtilis BEST7613]" 96.67 218 97.70 97.70 1.70e-51 DBJ BAM57340 "adaptor protein [Bacillus subtilis BEST7003]" 96.67 218 97.70 97.70 1.70e-51 DBJ GAK78855 "adaptor protein [Bacillus subtilis Miyagi-4]" 96.67 218 97.70 97.70 1.81e-51 EMBL CAB13009 "adaptor protein controlling oligomerization of the AAA+ protein ClpC [Bacillus subtilis subsp. subtilis str. 168]" 96.67 218 97.70 97.70 1.70e-51 EMBL CCU57623 "Negative regulator of genetic competence MecA [Bacillus subtilis E1]" 96.67 218 97.70 97.70 1.91e-51 EMBL CDH96423 "Adapter protein mecA 1 [Bacillus methylotrophicus NAU-B3]" 96.67 249 97.70 97.70 9.46e-51 EMBL CEI56289 "adapter protein MecA 1 [Bacillus subtilis]" 96.67 218 97.70 97.70 1.70e-51 EMBL CEJ76712 "adapter protein MecA 1 [Bacillus sp.]" 96.67 218 97.70 97.70 1.70e-51 GB AAC36956 "putative [Bacillus subtilis]" 96.67 218 97.70 97.70 1.70e-51 GB ADM37217 "adaptor protein controlling oligomerization of the AAA+ protein ClpC [Bacillus subtilis subsp. spizizenii str. W23]" 96.67 218 97.70 97.70 2.04e-51 GB ADP31634 "adaptor protein [Bacillus atrophaeus 1942]" 96.67 218 97.70 97.70 1.37e-51 GB ADV96142 "adaptor protein [Bacillus subtilis BSn5]" 96.67 218 97.70 97.70 1.70e-51 GB AEP86108 "adapter protein MecA 1 [Bacillus subtilis subsp. spizizenii TU-B-10]" 96.67 218 97.70 97.70 2.06e-51 REF NP_389034 "adapter protein MecA 1 [Bacillus subtilis subsp. subtilis str. 168]" 96.67 218 97.70 97.70 1.70e-51 REF WP_003224603 "MULTISPECIES: adaptor protein MecA [Bacillus]" 96.67 218 97.70 97.70 2.04e-51 REF WP_003232942 "MULTISPECIES: adaptor protein MecA [Bacillus]" 96.67 218 97.70 97.70 1.91e-51 REF WP_003239278 "adaptor protein MecA [Bacillus subtilis]" 96.67 218 97.70 97.70 1.81e-51 REF WP_003245194 "MULTISPECIES: adaptor protein MecA [Bacillus]" 96.67 218 97.70 97.70 1.70e-51 SP P37958 "RecName: Full=Adapter protein MecA 1" 96.67 218 97.70 97.70 1.70e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $MecA-NTD firmicutes 703612 Bacteria . Bacillus subtilis 'spizizenii ATCC 6633' mecA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $MecA-NTD 'recombinant technology' . Escherichia coli BL21 DE3 pYN1 'MecA-NTD was expressed with a C-terminal GST tag, which was removed by Thrombin digestion' 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 $MecA-NTD 1.0 mM '[U-13C; U-15N]' 'sodium chloride' 140 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'four RF channels and triple-resonance cryoprobes with pulsed-field gradients' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'four RF channels and triple-resonance cryoprobes with pulsed-field gradients' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'four RF channels and triple-resonance cryoprobes with pulsed-field gradients' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'four RF channels and triple-resonance cryoprobes with pulsed-field gradients' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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' 0.3 0.1 M pH 7.3 0.2 pH pressure 1 . atm temperature 300 5 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_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '3D HN(COCA)CB' 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 MecA _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 4.368 0.000 . 2 1 1 MET HB2 H 2.031 0.006 . 3 1 1 MET HB3 H 2.099 0.008 . 4 1 1 MET HG2 H 2.309 0.001 . 5 1 1 MET HG3 H 2.435 0.018 . 6 1 1 MET HE H 1.889 0.006 . 7 1 1 MET CA C 55.192 0.088 . 8 1 1 MET CB C 33.795 0.123 . 9 1 1 MET CG C 31.213 0.036 . 10 1 1 MET CE C 17.478 0.047 . 11 2 2 GLU H H 8.571 0.018 . 12 2 2 GLU HA H 4.681 0.002 . 13 2 2 GLU HB2 H 1.983 0.003 . 14 2 2 GLU HB3 H 2.098 0.007 . 15 2 2 GLU HG2 H 2.263 0.003 . 16 2 2 GLU C C 174.704 0.064 . 17 2 2 GLU CA C 55.866 0.073 . 18 2 2 GLU CB C 32.406 0.053 . 19 2 2 GLU CG C 36.335 0.041 . 20 2 2 GLU N N 123.952 0.048 . 21 3 3 ILE H H 8.565 0.004 . 22 3 3 ILE HA H 4.712 0.004 . 23 3 3 ILE HB H 1.658 0.014 . 24 3 3 ILE HG12 H 0.839 0.015 . 25 3 3 ILE HG13 H 1.317 0.004 . 26 3 3 ILE HG2 H 0.633 0.006 . 27 3 3 ILE HD1 H 0.603 0.004 . 28 3 3 ILE C C 174.736 0.000 . 29 3 3 ILE CA C 60.277 0.146 . 30 3 3 ILE CB C 40.861 0.104 . 31 3 3 ILE CG1 C 27.825 0.087 . 32 3 3 ILE CG2 C 17.598 0.048 . 33 3 3 ILE CD1 C 14.147 0.033 . 34 3 3 ILE N N 121.558 0.041 . 35 4 4 GLU H H 9.153 0.008 . 36 4 4 GLU HA H 4.561 0.007 . 37 4 4 GLU HB2 H 1.868 0.003 . 38 4 4 GLU HB3 H 1.926 0.004 . 39 4 4 GLU HG2 H 2.158 0.005 . 40 4 4 GLU HG3 H 1.927 0.003 . 41 4 4 GLU C C 174.708 0.067 . 42 4 4 GLU CA C 55.228 0.058 . 43 4 4 GLU CB C 33.009 0.037 . 44 4 4 GLU CG C 36.205 0.036 . 45 4 4 GLU N N 126.319 0.068 . 46 5 5 ARG H H 9.002 0.003 . 47 5 5 ARG HA H 4.560 0.003 . 48 5 5 ARG HB2 H 1.703 0.002 . 49 5 5 ARG HB3 H 1.960 0.016 . 50 5 5 ARG HG2 H 1.526 0.001 . 51 5 5 ARG HG3 H 1.561 0.003 . 52 5 5 ARG HD2 H 3.289 0.003 . 53 5 5 ARG HD3 H 3.051 0.002 . 54 5 5 ARG C C 175.807 0.109 . 55 5 5 ARG CA C 55.123 0.082 . 56 5 5 ARG CB C 29.653 0.040 . 57 5 5 ARG CG C 27.571 0.031 . 58 5 5 ARG CD C 43.565 0.085 . 59 5 5 ARG N N 127.727 0.040 . 60 6 6 ILE H H 8.030 0.005 . 61 6 6 ILE HA H 3.904 0.002 . 62 6 6 ILE HB H 1.488 0.005 . 63 6 6 ILE HG12 H 1.318 0.005 . 64 6 6 ILE HG13 H 1.181 0.008 . 65 6 6 ILE HG2 H 0.863 0.004 . 66 6 6 ILE HD1 H 0.683 0.005 . 67 6 6 ILE C C 176.468 0.059 . 68 6 6 ILE CA C 62.971 0.066 . 69 6 6 ILE CB C 38.162 0.076 . 70 6 6 ILE CG1 C 27.903 0.052 . 71 6 6 ILE CG2 C 16.942 0.042 . 72 6 6 ILE CD1 C 12.050 0.014 . 73 6 6 ILE N N 129.149 0.048 . 74 7 7 ASN H H 8.147 0.005 . 75 7 7 ASN HA H 4.559 0.010 . 76 7 7 ASN HB2 H 3.298 0.003 . 77 7 7 ASN HB3 H 3.167 0.005 . 78 7 7 ASN HD21 H 7.846 0.005 . 79 7 7 ASN HD22 H 6.802 0.005 . 80 7 7 ASN C C 175.254 0.000 . 81 7 7 ASN CA C 52.853 0.086 . 82 7 7 ASN CB C 38.275 0.101 . 83 7 7 ASN N N 112.808 0.070 . 84 7 7 ASN ND2 N 114.944 0.036 . 85 8 8 GLU H H 8.770 0.011 . 86 8 8 GLU HA H 4.050 0.004 . 87 8 8 GLU HB2 H 1.734 0.008 . 88 8 8 GLU HB3 H 1.894 0.005 . 89 8 8 GLU HG2 H 2.028 0.001 . 90 8 8 GLU HG3 H 1.962 0.005 . 91 8 8 GLU C C 176.486 0.019 . 92 8 8 GLU CA C 59.802 0.085 . 93 8 8 GLU CB C 29.451 0.081 . 94 8 8 GLU CG C 35.857 0.025 . 95 8 8 GLU N N 121.087 0.083 . 96 9 9 HIS H H 7.921 0.008 . 97 9 9 HIS HA H 4.965 0.004 . 98 9 9 HIS HB2 H 3.111 0.004 . 99 9 9 HIS HB3 H 3.334 0.004 . 100 9 9 HIS HD2 H 6.905 0.005 . 101 9 9 HIS HE1 H 7.675 0.003 . 102 9 9 HIS CA C 55.805 0.150 . 103 9 9 HIS CB C 32.984 0.073 . 104 9 9 HIS CD2 C 119.578 0.085 . 105 9 9 HIS CE1 C 138.727 0.087 . 106 9 9 HIS N N 113.719 0.032 . 107 10 10 THR H H 7.349 0.004 . 108 10 10 THR HA H 5.736 0.004 . 109 10 10 THR HB H 3.547 0.004 . 110 10 10 THR HG2 H 1.051 0.004 . 111 10 10 THR C C 173.396 0.003 . 112 10 10 THR CA C 62.820 0.115 . 113 10 10 THR CB C 71.465 0.044 . 114 10 10 THR CG2 C 21.439 0.030 . 115 10 10 THR N N 116.218 0.038 . 116 11 11 VAL H H 9.043 0.004 . 117 11 11 VAL HA H 4.857 0.000 . 118 11 11 VAL HB H 1.723 0.009 . 119 11 11 VAL HG1 H 0.576 0.009 . 120 11 11 VAL HG2 H 0.695 0.014 . 121 11 11 VAL C C 172.156 0.026 . 122 11 11 VAL CA C 59.876 0.045 . 123 11 11 VAL CB C 35.986 0.076 . 124 11 11 VAL CG1 C 20.748 0.055 . 125 11 11 VAL CG2 C 21.754 0.109 . 126 11 11 VAL N N 124.880 0.062 . 127 12 12 LYS H H 8.884 0.005 . 128 12 12 LYS HA H 5.584 0.011 . 129 12 12 LYS HB2 H 1.647 0.007 . 130 12 12 LYS HB3 H 1.507 0.005 . 131 12 12 LYS HG2 H 1.154 0.004 . 132 12 12 LYS HG3 H 1.209 0.005 . 133 12 12 LYS HD2 H 1.471 0.004 . 134 12 12 LYS HD3 H 1.507 0.002 . 135 12 12 LYS HE2 H 2.674 0.003 . 136 12 12 LYS HE3 H 2.768 0.002 . 137 12 12 LYS C C 173.380 0.000 . 138 12 12 LYS CA C 54.205 0.091 . 139 12 12 LYS CB C 37.457 0.093 . 140 12 12 LYS CG C 24.771 0.042 . 141 12 12 LYS CD C 29.894 0.048 . 142 12 12 LYS CE C 42.003 0.048 . 143 12 12 LYS N N 124.164 0.029 . 144 13 13 PHE H H 8.989 0.004 . 145 13 13 PHE HA H 5.328 0.002 . 146 13 13 PHE HB2 H 3.037 0.008 . 147 13 13 PHE HB3 H 3.080 0.001 . 148 13 13 PHE HD1 H 6.847 0.004 . 149 13 13 PHE HD2 H 6.847 0.004 . 150 13 13 PHE HE1 H 6.954 0.003 . 151 13 13 PHE HE2 H 6.954 0.003 . 152 13 13 PHE HZ H 6.804 0.004 . 153 13 13 PHE C C 172.237 0.053 . 154 13 13 PHE CA C 55.986 0.074 . 155 13 13 PHE CB C 41.916 0.051 . 156 13 13 PHE CD1 C 132.248 0.073 . 157 13 13 PHE CD2 C 132.248 0.073 . 158 13 13 PHE CE1 C 130.587 0.051 . 159 13 13 PHE CE2 C 130.587 0.051 . 160 13 13 PHE CZ C 128.588 0.031 . 161 13 13 PHE N N 124.228 0.040 . 162 14 14 TYR H H 8.670 0.010 . 163 14 14 TYR HA H 5.387 0.005 . 164 14 14 TYR HB2 H 2.651 0.005 . 165 14 14 TYR HB3 H 3.033 0.003 . 166 14 14 TYR HD1 H 6.759 0.003 . 167 14 14 TYR HD2 H 6.759 0.003 . 168 14 14 TYR HE1 H 6.417 0.004 . 169 14 14 TYR HE2 H 6.417 0.004 . 170 14 14 TYR C C 174.713 0.003 . 171 14 14 TYR CA C 55.953 0.070 . 172 14 14 TYR CB C 41.508 0.052 . 173 14 14 TYR CD1 C 133.373 0.037 . 174 14 14 TYR CD2 C 133.373 0.037 . 175 14 14 TYR CE1 C 117.350 0.102 . 176 14 14 TYR CE2 C 117.350 0.102 . 177 14 14 TYR N N 121.263 0.030 . 178 15 15 MET H H 7.927 0.011 . 179 15 15 MET HA H 4.417 0.003 . 180 15 15 MET HB2 H 1.647 0.005 . 181 15 15 MET HB3 H 1.800 0.009 . 182 15 15 MET HG2 H 2.546 0.007 . 183 15 15 MET HG3 H 2.398 0.004 . 184 15 15 MET HE H 1.814 0.003 . 185 15 15 MET C C 173.614 0.000 . 186 15 15 MET CA C 54.305 0.121 . 187 15 15 MET CB C 37.439 0.104 . 188 15 15 MET CG C 33.112 0.064 . 189 15 15 MET CE C 17.539 0.106 . 190 15 15 MET N N 124.869 0.043 . 191 16 16 SER H H 9.061 0.003 . 192 16 16 SER HA H 4.396 0.004 . 193 16 16 SER HB2 H 4.059 0.005 . 194 16 16 SER HB3 H 4.338 0.010 . 195 16 16 SER C C 175.508 0.014 . 196 16 16 SER CA C 57.637 0.123 . 197 16 16 SER CB C 65.033 0.054 . 198 16 16 SER N N 120.626 0.057 . 199 17 17 TYR H H 8.411 0.003 . 200 17 17 TYR HA H 4.360 0.003 . 201 17 17 TYR HB2 H 2.802 0.008 . 202 17 17 TYR HB3 H 3.126 0.006 . 203 17 17 TYR HD1 H 6.954 0.003 . 204 17 17 TYR HD2 H 6.954 0.003 . 205 17 17 TYR HE1 H 6.714 0.003 . 206 17 17 TYR HE2 H 6.714 0.003 . 207 17 17 TYR C C 178.684 0.006 . 208 17 17 TYR CA C 61.956 0.051 . 209 17 17 TYR CB C 36.989 0.060 . 210 17 17 TYR CD1 C 131.743 0.086 . 211 17 17 TYR CD2 C 131.743 0.086 . 212 17 17 TYR CE1 C 119.097 0.066 . 213 17 17 TYR CE2 C 119.097 0.066 . 214 17 17 TYR N N 119.917 0.036 . 215 18 18 GLY H H 8.534 0.007 . 216 18 18 GLY HA2 H 3.903 0.005 . 217 18 18 GLY C C 175.454 0.025 . 218 18 18 GLY CA C 47.446 0.040 . 219 18 18 GLY N N 107.011 0.053 . 220 19 19 ASP H H 7.788 0.006 . 221 19 19 ASP HA H 4.392 0.004 . 222 19 19 ASP HB2 H 2.968 0.005 . 223 19 19 ASP HB3 H 2.700 0.009 . 224 19 19 ASP C C 179.020 0.027 . 225 19 19 ASP CA C 57.443 0.133 . 226 19 19 ASP CB C 40.914 0.049 . 227 19 19 ASP N N 122.947 0.044 . 228 20 20 ILE H H 7.762 0.005 . 229 20 20 ILE HA H 3.528 0.008 . 230 20 20 ILE HB H 2.099 0.003 . 231 20 20 ILE HG12 H 0.940 0.006 . 232 20 20 ILE HG13 H 1.753 0.003 . 233 20 20 ILE HG2 H 0.800 0.005 . 234 20 20 ILE HD1 H 0.687 0.004 . 235 20 20 ILE C C 177.939 0.076 . 236 20 20 ILE CA C 66.310 0.088 . 237 20 20 ILE CB C 38.886 0.065 . 238 20 20 ILE CG1 C 29.869 0.061 . 239 20 20 ILE CG2 C 18.331 0.083 . 240 20 20 ILE CD1 C 14.347 0.094 . 241 20 20 ILE N N 119.114 0.037 . 242 21 21 GLU H H 8.113 0.009 . 243 21 21 GLU HA H 4.582 0.002 . 244 21 21 GLU HB2 H 2.125 0.007 . 245 21 21 GLU HB3 H 2.228 0.004 . 246 21 21 GLU HG2 H 2.527 0.003 . 247 21 21 GLU HG3 H 2.578 0.004 . 248 21 21 GLU C C 181.888 0.039 . 249 21 21 GLU CA C 59.207 0.074 . 250 21 21 GLU CB C 29.414 0.051 . 251 21 21 GLU CG C 37.076 0.073 . 252 21 21 GLU N N 119.999 0.096 . 253 22 22 ASP H H 8.699 0.004 . 254 22 22 ASP HA H 4.474 0.004 . 255 22 22 ASP HB2 H 2.722 0.003 . 256 22 22 ASP HB3 H 2.911 0.004 . 257 22 22 ASP C C 178.184 0.009 . 258 22 22 ASP CA C 57.335 0.113 . 259 22 22 ASP CB C 40.867 0.081 . 260 22 22 ASP N N 122.667 0.015 . 261 23 23 ARG H H 7.380 0.003 . 262 23 23 ARG HA H 4.344 0.002 . 263 23 23 ARG HB2 H 1.896 0.010 . 264 23 23 ARG HB3 H 2.393 0.007 . 265 23 23 ARG HG2 H 1.884 0.002 . 266 23 23 ARG HG3 H 1.756 0.001 . 267 23 23 ARG HD2 H 2.830 0.008 . 268 23 23 ARG HD3 H 3.110 0.003 . 269 23 23 ARG C C 176.101 0.067 . 270 23 23 ARG CA C 56.652 0.071 . 271 23 23 ARG CB C 30.797 0.122 . 272 23 23 ARG CG C 29.329 0.065 . 273 23 23 ARG CD C 43.651 0.045 . 274 23 23 ARG N N 116.862 0.036 . 275 24 24 GLY H H 8.004 0.004 . 276 24 24 GLY HA2 H 4.024 0.004 . 277 24 24 GLY HA3 H 3.688 0.004 . 278 24 24 GLY C C 174.117 0.021 . 279 24 24 GLY CA C 45.493 0.062 . 280 24 24 GLY N N 106.318 0.038 . 281 25 25 PHE H H 7.550 0.004 . 282 25 25 PHE HA H 4.622 0.003 . 283 25 25 PHE HB2 H 2.713 0.007 . 284 25 25 PHE HB3 H 2.770 0.003 . 285 25 25 PHE HD1 H 6.984 0.003 . 286 25 25 PHE HD2 H 6.984 0.003 . 287 25 25 PHE HE1 H 7.220 0.005 . 288 25 25 PHE HE2 H 7.220 0.005 . 289 25 25 PHE C C 174.127 0.024 . 290 25 25 PHE CA C 56.930 0.055 . 291 25 25 PHE CB C 41.871 0.077 . 292 25 25 PHE CD1 C 131.867 0.036 . 293 25 25 PHE CD2 C 131.867 0.036 . 294 25 25 PHE CE1 C 132.012 0.174 . 295 25 25 PHE CE2 C 132.012 0.174 . 296 25 25 PHE N N 118.274 0.057 . 297 26 26 ASP H H 8.891 0.006 . 298 26 26 ASP HA H 4.894 0.008 . 299 26 26 ASP HB2 H 2.687 0.004 . 300 26 26 ASP HB3 H 2.727 0.002 . 301 26 26 ASP C C 177.370 0.045 . 302 26 26 ASP CA C 53.107 0.078 . 303 26 26 ASP CB C 44.066 0.066 . 304 26 26 ASP N N 121.320 0.036 . 305 27 27 ARG H H 9.033 0.009 . 306 27 27 ARG HA H 3.842 0.007 . 307 27 27 ARG HB2 H 1.826 0.001 . 308 27 27 ARG HB3 H 1.717 0.009 . 309 27 27 ARG HG2 H 1.615 0.006 . 310 27 27 ARG HG3 H 1.342 0.010 . 311 27 27 ARG HD2 H 2.511 0.009 . 312 27 27 ARG HD3 H 2.851 0.006 . 313 27 27 ARG C C 176.201 0.000 . 314 27 27 ARG CA C 59.857 0.077 . 315 27 27 ARG CB C 29.675 0.042 . 316 27 27 ARG CG C 25.592 0.091 . 317 27 27 ARG CD C 43.548 0.047 . 318 27 27 ARG N N 124.100 0.059 . 319 28 28 GLU H H 8.362 0.003 . 320 28 28 GLU HA H 4.037 0.004 . 321 28 28 GLU HB2 H 2.180 0.005 . 322 28 28 GLU HB3 H 2.114 0.004 . 323 28 28 GLU HG2 H 2.361 0.006 . 324 28 28 GLU HG3 H 2.267 0.006 . 325 28 28 GLU C C 178.889 0.011 . 326 28 28 GLU CA C 59.255 0.073 . 327 28 28 GLU CB C 29.450 0.056 . 328 28 28 GLU CG C 37.387 0.049 . 329 28 28 GLU N N 118.451 0.043 . 330 29 29 GLU H H 7.821 0.008 . 331 29 29 GLU HA H 4.085 0.004 . 332 29 29 GLU HB2 H 2.081 0.002 . 333 29 29 GLU HB3 H 2.357 0.003 . 334 29 29 GLU HG2 H 2.504 0.006 . 335 29 29 GLU HG3 H 2.425 0.003 . 336 29 29 GLU C C 178.137 0.071 . 337 29 29 GLU CA C 58.960 0.063 . 338 29 29 GLU CB C 30.452 0.074 . 339 29 29 GLU CG C 37.412 0.069 . 340 29 29 GLU N N 118.302 0.059 . 341 30 30 ILE H H 7.363 0.003 . 342 30 30 ILE HA H 3.627 0.004 . 343 30 30 ILE HB H 1.852 0.008 . 344 30 30 ILE HG12 H 1.465 0.002 . 345 30 30 ILE HG13 H 1.099 0.003 . 346 30 30 ILE HG2 H 0.625 0.004 . 347 30 30 ILE HD1 H 0.419 0.004 . 348 30 30 ILE C C 176.229 0.011 . 349 30 30 ILE CA C 62.063 0.068 . 350 30 30 ILE CB C 35.940 0.082 . 351 30 30 ILE CG1 C 27.607 0.058 . 352 30 30 ILE CG2 C 18.706 0.056 . 353 30 30 ILE CD1 C 11.891 0.041 . 354 30 30 ILE N N 115.456 0.069 . 355 31 31 TRP H H 7.410 0.005 . 356 31 31 TRP HA H 4.150 0.005 . 357 31 31 TRP HB2 H 2.838 0.011 . 358 31 31 TRP HB3 H 2.974 0.007 . 359 31 31 TRP HD1 H 6.607 0.004 . 360 31 31 TRP HE1 H 9.772 0.003 . 361 31 31 TRP HE3 H 7.293 0.002 . 362 31 31 TRP HZ2 H 7.367 0.003 . 363 31 31 TRP HZ3 H 7.008 0.003 . 364 31 31 TRP HH2 H 7.152 0.006 . 365 31 31 TRP C C 178.092 0.022 . 366 31 31 TRP CA C 59.618 0.114 . 367 31 31 TRP CB C 29.628 0.098 . 368 31 31 TRP CD1 C 126.047 0.095 . 369 31 31 TRP CE3 C 120.390 0.003 . 370 31 31 TRP CZ2 C 114.515 0.066 . 371 31 31 TRP CZ3 C 121.983 0.024 . 372 31 31 TRP CH2 C 124.582 0.045 . 373 31 31 TRP N N 116.714 0.071 . 374 31 31 TRP NE1 N 127.814 0.032 . 375 32 32 TYR H H 7.577 0.003 . 376 32 32 TYR HA H 4.766 0.000 . 377 32 32 TYR HB2 H 2.978 0.007 . 378 32 32 TYR HB3 H 3.154 0.006 . 379 32 32 TYR HD1 H 7.223 0.004 . 380 32 32 TYR HD2 H 7.223 0.004 . 381 32 32 TYR HE1 H 6.819 0.003 . 382 32 32 TYR HE2 H 6.819 0.003 . 383 32 32 TYR C C 175.767 0.000 . 384 32 32 TYR CA C 58.632 0.074 . 385 32 32 TYR CB C 40.222 0.094 . 386 32 32 TYR CD1 C 133.750 0.047 . 387 32 32 TYR CD2 C 133.750 0.047 . 388 32 32 TYR CE1 C 118.164 0.056 . 389 32 32 TYR CE2 C 118.164 0.056 . 390 32 32 TYR N N 112.769 0.044 . 391 33 33 ASN H H 8.364 0.005 . 392 33 33 ASN HA H 5.048 0.005 . 393 33 33 ASN HB2 H 2.720 0.006 . 394 33 33 ASN HB3 H 3.407 0.009 . 395 33 33 ASN HD21 H 7.797 0.002 . 396 33 33 ASN HD22 H 7.185 0.002 . 397 33 33 ASN C C 174.851 0.075 . 398 33 33 ASN CA C 52.320 0.106 . 399 33 33 ASN CB C 39.213 0.079 . 400 33 33 ASN N N 120.521 0.039 . 401 33 33 ASN ND2 N 112.376 0.042 . 402 34 34 ARG H H 8.830 0.011 . 403 34 34 ARG HA H 4.185 0.003 . 404 34 34 ARG HB2 H 1.858 0.003 . 405 34 34 ARG HB3 H 1.896 0.001 . 406 34 34 ARG HG2 H 1.726 0.012 . 407 34 34 ARG HG3 H 1.701 0.006 . 408 34 34 ARG HD2 H 3.296 0.002 . 409 34 34 ARG HD3 H 3.189 0.003 . 410 34 34 ARG C C 178.509 0.000 . 411 34 34 ARG CA C 58.504 0.048 . 412 34 34 ARG CB C 29.493 0.041 . 413 34 34 ARG CG C 27.098 0.051 . 414 34 34 ARG CD C 43.131 0.091 . 415 34 34 ARG N N 126.163 0.033 . 416 35 35 GLU H H 8.380 0.005 . 417 35 35 GLU HA H 4.160 0.003 . 418 35 35 GLU HB2 H 2.229 0.003 . 419 35 35 GLU HB3 H 2.122 0.008 . 420 35 35 GLU HG2 H 2.368 0.002 . 421 35 35 GLU HG3 H 2.260 0.008 . 422 35 35 GLU C C 179.839 0.056 . 423 35 35 GLU CA C 60.191 0.062 . 424 35 35 GLU CB C 29.433 0.048 . 425 35 35 GLU CG C 36.801 0.033 . 426 35 35 GLU N N 118.994 0.030 . 427 36 36 ARG H H 7.686 0.005 . 428 36 36 ARG HA H 4.400 0.003 . 429 36 36 ARG HB2 H 1.899 0.003 . 430 36 36 ARG HB3 H 1.940 0.001 . 431 36 36 ARG HG2 H 1.763 0.006 . 432 36 36 ARG HG3 H 1.803 0.001 . 433 36 36 ARG HD2 H 3.408 0.006 . 434 36 36 ARG HD3 H 3.353 0.003 . 435 36 36 ARG C C 178.217 0.035 . 436 36 36 ARG CA C 57.394 0.066 . 437 36 36 ARG CB C 29.535 0.072 . 438 36 36 ARG CG C 26.708 0.067 . 439 36 36 ARG CD C 42.023 0.029 . 440 36 36 ARG N N 119.197 0.060 . 441 37 37 SER H H 8.282 0.004 . 442 37 37 SER HA H 3.899 0.003 . 443 37 37 SER HB2 H 3.720 0.008 . 444 37 37 SER HB3 H 3.978 0.004 . 445 37 37 SER C C 178.298 0.000 . 446 37 37 SER CA C 62.455 0.225 . 447 37 37 SER CB C 62.542 0.061 . 448 37 37 SER N N 114.607 0.028 . 449 38 38 GLU H H 7.849 0.005 . 450 38 38 GLU HA H 3.756 0.004 . 451 38 38 GLU HB2 H 2.180 0.007 . 452 38 38 GLU HB3 H 2.117 0.001 . 453 38 38 GLU HG2 H 2.520 0.005 . 454 38 38 GLU HG3 H 2.419 0.003 . 455 38 38 GLU C C 177.182 0.000 . 456 38 38 GLU CA C 60.298 0.080 . 457 38 38 GLU CB C 29.274 0.092 . 458 38 38 GLU CG C 37.769 0.016 . 459 38 38 GLU N N 121.063 0.053 . 460 39 39 GLU H H 7.686 0.005 . 461 39 39 GLU HA H 4.229 0.006 . 462 39 39 GLU HB2 H 2.388 0.011 . 463 39 39 GLU HB3 H 2.528 0.010 . 464 39 39 GLU HG2 H 2.712 0.008 . 465 39 39 GLU HG3 H 2.424 0.006 . 466 39 39 GLU C C 179.781 0.009 . 467 39 39 GLU CA C 60.172 0.074 . 468 39 39 GLU CB C 30.059 0.080 . 469 39 39 GLU CG C 36.940 0.052 . 470 39 39 GLU N N 119.119 0.030 . 471 40 40 LEU H H 7.739 0.005 . 472 40 40 LEU HA H 3.692 0.006 . 473 40 40 LEU HB2 H 0.394 0.010 . 474 40 40 LEU HB3 H 1.629 0.009 . 475 40 40 LEU HG H 0.540 0.008 . 476 40 40 LEU HD1 H 0.378 0.005 . 477 40 40 LEU C C 177.155 0.006 . 478 40 40 LEU CA C 58.264 0.075 . 479 40 40 LEU CB C 40.449 0.096 . 480 40 40 LEU CG C 26.470 0.056 . 481 40 40 LEU CD1 C 22.948 0.051 . 482 40 40 LEU N N 120.164 0.046 . 483 41 41 PHE H H 7.825 0.008 . 484 41 41 PHE HA H 3.805 0.007 . 485 41 41 PHE HB2 H 2.775 0.006 . 486 41 41 PHE HB3 H 3.019 0.009 . 487 41 41 PHE HD1 H 7.026 0.002 . 488 41 41 PHE HD2 H 7.026 0.002 . 489 41 41 PHE HE1 H 7.286 0.007 . 490 41 41 PHE HE2 H 7.286 0.007 . 491 41 41 PHE C C 176.387 0.075 . 492 41 41 PHE CA C 61.364 0.056 . 493 41 41 PHE CB C 38.069 0.042 . 494 41 41 PHE CD1 C 129.415 0.048 . 495 41 41 PHE CD2 C 129.415 0.048 . 496 41 41 PHE CE1 C 131.828 0.145 . 497 41 41 PHE CE2 C 131.828 0.145 . 498 41 41 PHE N N 118.207 0.051 . 499 42 42 TRP H H 8.266 0.005 . 500 42 42 TRP HA H 4.124 0.003 . 501 42 42 TRP HB2 H 3.160 0.002 . 502 42 42 TRP HB3 H 3.372 0.003 . 503 42 42 TRP HD1 H 7.386 0.002 . 504 42 42 TRP HE1 H 10.804 0.005 . 505 42 42 TRP HE3 H 7.537 0.003 . 506 42 42 TRP HZ2 H 7.628 0.005 . 507 42 42 TRP HZ3 H 7.159 0.002 . 508 42 42 TRP HH2 H 7.414 0.003 . 509 42 42 TRP C C 179.071 0.029 . 510 42 42 TRP CA C 60.079 0.080 . 511 42 42 TRP CB C 29.454 0.055 . 512 42 42 TRP CD1 C 129.632 0.034 . 513 42 42 TRP CE3 C 121.407 0.129 . 514 42 42 TRP CZ2 C 114.896 0.064 . 515 42 42 TRP CZ3 C 120.458 0.000 . 516 42 42 TRP CH2 C 124.397 0.002 . 517 42 42 TRP N N 117.448 0.038 . 518 42 42 TRP NE1 N 128.852 0.027 . 519 43 43 GLU H H 7.918 0.005 . 520 43 43 GLU HA H 4.159 0.004 . 521 43 43 GLU HB2 H 2.238 0.006 . 522 43 43 GLU HB3 H 2.337 0.003 . 523 43 43 GLU HG2 H 2.235 0.003 . 524 43 43 GLU HG3 H 2.513 0.007 . 525 43 43 GLU C C 179.556 0.024 . 526 43 43 GLU CA C 60.181 0.088 . 527 43 43 GLU CB C 29.502 0.070 . 528 43 43 GLU CG C 36.849 0.072 . 529 43 43 GLU N N 120.573 0.052 . 530 44 44 VAL H H 7.947 0.008 . 531 44 44 VAL HA H 3.445 0.002 . 532 44 44 VAL HB H 1.684 0.009 . 533 44 44 VAL HG1 H 0.459 0.003 . 534 44 44 VAL HG2 H 0.233 0.002 . 535 44 44 VAL C C 178.356 0.000 . 536 44 44 VAL CA C 66.390 0.067 . 537 44 44 VAL CB C 31.220 0.091 . 538 44 44 VAL CG1 C 22.148 0.040 . 539 44 44 VAL CG2 C 21.064 0.068 . 540 44 44 VAL N N 119.502 0.061 . 541 45 45 MET H H 7.998 0.007 . 542 45 45 MET HA H 4.118 0.002 . 543 45 45 MET HB3 H 1.772 0.002 . 544 45 45 MET HG3 H 1.411 0.002 . 545 45 45 MET HE H 1.676 0.005 . 546 45 45 MET C C 179.207 0.000 . 547 45 45 MET CA C 56.677 0.058 . 548 45 45 MET CB C 31.094 0.070 . 549 45 45 MET CG C 33.001 0.018 . 550 45 45 MET CE C 17.460 0.073 . 551 45 45 MET N N 117.691 0.041 . 552 46 46 ASP H H 7.773 0.006 . 553 46 46 ASP HA H 4.541 0.003 . 554 46 46 ASP HB2 H 2.870 0.005 . 555 46 46 ASP HB3 H 2.721 0.001 . 556 46 46 ASP CA C 56.942 0.064 . 557 46 46 ASP CB C 41.428 0.055 . 558 46 46 ASP N N 119.109 0.036 . 559 47 47 GLU H H 7.608 0.007 . 560 47 47 GLU HA H 4.168 0.003 . 561 47 47 GLU HB3 H 2.119 0.005 . 562 47 47 GLU HG2 H 2.435 0.010 . 563 47 47 GLU HG3 H 2.211 0.009 . 564 47 47 GLU C C 177.957 0.037 . 565 47 47 GLU CA C 57.977 0.054 . 566 47 47 GLU CB C 30.403 0.093 . 567 47 47 GLU CG C 36.480 0.032 . 568 47 47 GLU N N 118.018 0.058 . 569 48 48 VAL H H 7.508 0.004 . 570 48 48 VAL HA H 4.105 0.009 . 571 48 48 VAL HB H 2.110 0.007 . 572 48 48 VAL HG1 H 0.983 0.004 . 573 48 48 VAL HG2 H 0.817 0.005 . 574 48 48 VAL CA C 62.377 0.031 . 575 48 48 VAL CB C 33.866 0.097 . 576 48 48 VAL CG1 C 22.166 0.052 . 577 48 48 VAL CG2 C 20.842 0.145 . 578 48 48 VAL N N 115.277 0.052 . 579 49 49 HIS H H 8.099 0.003 . 580 49 49 HIS HA H 4.611 0.003 . 581 49 49 HIS HB2 H 3.228 0.004 . 582 49 49 HIS HB3 H 3.296 0.005 . 583 49 49 HIS HD2 H 7.151 0.005 . 584 49 49 HIS HE1 H 8.199 0.008 . 585 49 49 HIS CA C 58.000 0.022 . 586 49 49 HIS CB C 29.529 0.061 . 587 49 49 HIS CD2 C 120.592 0.045 . 588 49 49 HIS CE1 C 137.262 0.003 . 589 49 49 HIS N N 121.222 0.017 . 590 50 50 GLU HA H 4.222 0.003 . 591 50 50 GLU HB2 H 1.950 0.000 . 592 50 50 GLU HB3 H 2.102 0.010 . 593 50 50 GLU HG2 H 2.253 0.000 . 594 50 50 GLU CA C 57.629 0.106 . 595 50 50 GLU CB C 30.423 0.053 . 596 50 50 GLU CG C 36.469 0.006 . 597 51 51 GLU H H 8.121 0.010 . 598 51 51 GLU HA H 4.234 0.001 . 599 51 51 GLU HB2 H 1.883 0.003 . 600 51 51 GLU HB3 H 1.980 0.004 . 601 51 51 GLU HG2 H 2.275 0.005 . 602 51 51 GLU HG3 H 2.186 0.004 . 603 51 51 GLU C C 176.279 0.008 . 604 51 51 GLU CA C 56.547 0.055 . 605 51 51 GLU CB C 30.581 0.044 . 606 51 51 GLU CG C 36.474 0.015 . 607 51 51 GLU N N 119.589 0.041 . 608 52 52 GLU H H 8.412 0.014 . 609 52 52 GLU HA H 4.310 0.009 . 610 52 52 GLU HB2 H 1.969 0.006 . 611 52 52 GLU HB3 H 1.882 0.003 . 612 52 52 GLU HG2 H 2.275 0.003 . 613 52 52 GLU HG3 H 2.192 0.007 . 614 52 52 GLU C C 176.127 0.157 . 615 52 52 GLU CA C 56.508 0.100 . 616 52 52 GLU CB C 30.565 0.064 . 617 52 52 GLU CG C 36.466 0.015 . 618 52 52 GLU N N 122.410 0.067 . 619 53 53 GLU H H 8.361 0.009 . 620 53 53 GLU HA H 4.294 0.002 . 621 53 53 GLU HB2 H 2.099 0.002 . 622 53 53 GLU HB3 H 1.896 0.000 . 623 53 53 GLU HG2 H 2.267 0.039 . 624 53 53 GLU HG3 H 2.192 0.005 . 625 53 53 GLU C C 176.242 0.005 . 626 53 53 GLU CA C 56.607 0.161 . 627 53 53 GLU CB C 30.439 0.042 . 628 53 53 GLU CG C 36.482 0.016 . 629 53 53 GLU N N 121.407 0.033 . 630 54 54 PHE H H 8.147 0.004 . 631 54 54 PHE HA H 4.594 0.005 . 632 54 54 PHE HB2 H 3.101 0.002 . 633 54 54 PHE HB3 H 2.942 0.002 . 634 54 54 PHE HD1 H 7.208 0.000 . 635 54 54 PHE HD2 H 7.208 0.000 . 636 54 54 PHE C C 176.021 0.158 . 637 54 54 PHE CA C 57.554 0.273 . 638 54 54 PHE CB C 40.192 0.326 . 639 54 54 PHE CD1 C 133.867 0.000 . 640 54 54 PHE CD2 C 133.867 0.000 . 641 54 54 PHE N N 121.128 0.106 . 642 55 55 ALA H H 8.124 0.008 . 643 55 55 ALA HA H 4.421 0.025 . 644 55 55 ALA HB H 1.298 0.006 . 645 55 55 ALA C C 177.391 0.034 . 646 55 55 ALA CA C 52.373 0.079 . 647 55 55 ALA CB C 19.512 0.105 . 648 55 55 ALA N N 126.124 0.092 . 649 56 56 VAL H H 7.958 0.013 . 650 56 56 VAL HA H 4.133 0.013 . 651 56 56 VAL HB H 1.991 0.013 . 652 56 56 VAL HG1 H 0.805 0.001 . 653 56 56 VAL HG2 H 0.939 0.001 . 654 56 56 VAL C C 176.128 0.005 . 655 56 56 VAL CA C 62.306 0.069 . 656 56 56 VAL CB C 33.274 0.248 . 657 56 56 VAL CG1 C 21.556 0.037 . 658 56 56 VAL CG2 C 21.588 0.125 . 659 56 56 VAL N N 119.019 0.060 . 660 57 57 GLU H H 8.413 0.010 . 661 57 57 GLU HA H 4.495 0.007 . 662 57 57 GLU HB2 H 2.050 0.004 . 663 57 57 GLU HB3 H 1.903 0.001 . 664 57 57 GLU HG2 H 1.930 0.000 . 665 57 57 GLU HG3 H 2.175 0.009 . 666 57 57 GLU C C 176.082 0.202 . 667 57 57 GLU CA C 56.056 0.092 . 668 57 57 GLU CB C 31.303 0.074 . 669 57 57 GLU CG C 36.411 0.035 . 670 57 57 GLU N N 124.588 0.086 . 671 58 58 GLY H H 8.040 0.007 . 672 58 58 GLY HA2 H 4.013 0.017 . 673 58 58 GLY HA3 H 4.220 0.006 . 674 58 58 GLY C C 170.660 0.000 . 675 58 58 GLY CA C 44.857 0.093 . 676 58 58 GLY N N 110.794 0.045 . 677 59 59 PRO HA H 4.431 0.006 . 678 59 59 PRO HB2 H 2.204 0.007 . 679 59 59 PRO HB3 H 1.656 0.022 . 680 59 59 PRO HG2 H 1.963 0.007 . 681 59 59 PRO HD3 H 3.574 0.007 . 682 59 59 PRO CA C 63.088 0.097 . 683 59 59 PRO CB C 32.474 0.102 . 684 59 59 PRO CG C 27.494 0.080 . 685 59 59 PRO CD C 49.913 0.031 . 686 60 60 LEU H H 8.367 0.004 . 687 60 60 LEU HB2 H 1.549 0.007 . 688 60 60 LEU HB3 H 1.121 0.007 . 689 60 60 LEU C C 176.392 0.000 . 690 60 60 LEU CA C 53.924 0.156 . 691 60 60 LEU CB C 45.038 0.046 . 692 60 60 LEU CG C 25.936 0.002 . 693 60 60 LEU CD2 C 23.829 0.000 . 694 60 60 LEU N N 120.609 0.062 . 695 61 61 TRP H H 9.101 0.008 . 696 61 61 TRP HA H 4.961 0.000 . 697 61 61 TRP HB2 H 3.024 0.009 . 698 61 61 TRP HB3 H 3.134 0.005 . 699 61 61 TRP HD1 H 7.099 0.005 . 700 61 61 TRP HE1 H 10.051 0.006 . 701 61 61 TRP HE3 H 7.509 0.002 . 702 61 61 TRP HZ2 H 7.395 0.001 . 703 61 61 TRP HZ3 H 7.056 0.000 . 704 61 61 TRP CA C 56.133 0.172 . 705 61 61 TRP CB C 30.866 0.101 . 706 61 61 TRP CD1 C 126.262 0.078 . 707 61 61 TRP CE3 C 121.287 0.039 . 708 61 61 TRP CZ2 C 114.493 0.000 . 709 61 61 TRP CZ3 C 119.860 0.000 . 710 61 61 TRP N N 124.050 0.042 . 711 61 61 TRP NE1 N 128.938 0.050 . 712 62 62 ILE H H 7.863 0.023 . 713 62 62 ILE HB H 1.431 0.013 . 714 62 62 ILE HG2 H 0.470 0.006 . 715 62 62 ILE HD1 H 0.505 0.011 . 716 62 62 ILE C C 174.576 0.000 . 717 62 62 ILE CA C 60.556 0.174 . 718 62 62 ILE CB C 40.639 0.019 . 719 62 62 ILE CG1 C 27.566 0.061 . 720 62 62 ILE CG2 C 17.218 0.096 . 721 62 62 ILE CD1 C 13.495 0.137 . 722 62 62 ILE N N 121.315 0.094 . 723 63 63 GLN H H 8.881 0.006 . 724 63 63 GLN HA H 4.534 0.004 . 725 63 63 GLN HB3 H 1.950 0.000 . 726 63 63 GLN HG2 H 1.963 0.006 . 727 63 63 GLN HG3 H 2.033 0.001 . 728 63 63 GLN HE21 H 6.670 0.003 . 729 63 63 GLN HE22 H 7.222 0.007 . 730 63 63 GLN C C 173.768 0.055 . 731 63 63 GLN CA C 54.409 0.075 . 732 63 63 GLN CB C 30.309 0.019 . 733 63 63 GLN CG C 34.433 0.042 . 734 63 63 GLN N N 127.300 0.056 . 735 63 63 GLN NE2 N 111.676 0.011 . 736 64 64 VAL H H 8.330 0.008 . 737 64 64 VAL HA H 4.677 0.008 . 738 64 64 VAL HB H 1.669 0.005 . 739 64 64 VAL HG1 H 0.537 0.004 . 740 64 64 VAL HG2 H 0.640 0.005 . 741 64 64 VAL C C 174.737 0.017 . 742 64 64 VAL CA C 60.965 0.100 . 743 64 64 VAL CB C 34.420 0.120 . 744 64 64 VAL CG1 C 22.860 0.075 . 745 64 64 VAL CG2 C 21.124 0.078 . 746 64 64 VAL N N 123.414 0.050 . 747 65 65 GLN H H 8.938 0.005 . 748 65 65 GLN HA H 4.751 0.000 . 749 65 65 GLN HB2 H 2.033 0.002 . 750 65 65 GLN HB3 H 1.971 0.003 . 751 65 65 GLN HG3 H 2.240 0.007 . 752 65 65 GLN HE21 H 7.472 0.002 . 753 65 65 GLN HE22 H 6.669 0.003 . 754 65 65 GLN C C 174.043 0.101 . 755 65 65 GLN CA C 54.421 0.029 . 756 65 65 GLN CB C 31.956 0.078 . 757 65 65 GLN CG C 33.986 0.055 . 758 65 65 GLN N N 125.152 0.024 . 759 65 65 GLN NE2 N 111.518 0.055 . 760 66 66 ALA H H 8.808 0.004 . 761 66 66 ALA HA H 4.636 0.003 . 762 66 66 ALA HB H 1.229 0.003 . 763 66 66 ALA C C 176.740 0.076 . 764 66 66 ALA CA C 52.801 0.100 . 765 66 66 ALA CB C 19.346 0.088 . 766 66 66 ALA N N 127.534 0.034 . 767 67 67 LEU H H 8.541 0.004 . 768 67 67 LEU HA H 4.785 0.000 . 769 67 67 LEU HB2 H 1.671 0.003 . 770 67 67 LEU HB3 H 1.820 0.005 . 771 67 67 LEU HG H 1.557 0.004 . 772 67 67 LEU HD1 H 0.800 0.009 . 773 67 67 LEU HD2 H 0.826 0.004 . 774 67 67 LEU C C 177.190 0.093 . 775 67 67 LEU CA C 53.585 0.089 . 776 67 67 LEU CB C 43.846 0.079 . 777 67 67 LEU CG C 27.909 0.107 . 778 67 67 LEU CD1 C 23.505 0.073 . 779 67 67 LEU CD2 C 25.972 0.067 . 780 67 67 LEU N N 124.609 0.024 . 781 68 68 ASP H H 8.539 0.010 . 782 68 68 ASP HA H 4.430 0.001 . 783 68 68 ASP HB2 H 2.718 0.006 . 784 68 68 ASP C C 177.319 0.000 . 785 68 68 ASP CA C 58.090 0.036 . 786 68 68 ASP CB C 40.915 0.061 . 787 68 68 ASP N N 120.713 0.065 . 788 69 69 LYS HA H 4.602 0.003 . 789 69 69 LYS HB2 H 2.119 0.005 . 790 69 69 LYS HB3 H 1.718 0.005 . 791 69 69 LYS HG2 H 1.442 0.001 . 792 69 69 LYS HG3 H 1.401 0.003 . 793 69 69 LYS HD2 H 1.654 0.001 . 794 69 69 LYS HD3 H 1.734 0.009 . 795 69 69 LYS HE3 H 3.005 0.001 . 796 69 69 LYS C C 176.282 0.000 . 797 69 69 LYS CA C 55.817 0.087 . 798 69 69 LYS CB C 33.563 0.103 . 799 69 69 LYS CG C 25.384 0.028 . 800 69 69 LYS CD C 29.416 0.051 . 801 69 69 LYS CE C 42.432 0.008 . 802 70 70 GLY H H 6.977 0.004 . 803 70 70 GLY HA2 H 2.152 0.004 . 804 70 70 GLY HA3 H 3.793 0.005 . 805 70 70 GLY C C 169.572 0.047 . 806 70 70 GLY CA C 45.365 0.070 . 807 70 70 GLY N N 110.325 0.046 . 808 71 71 LEU H H 8.032 0.014 . 809 71 71 LEU HA H 5.016 0.002 . 810 71 71 LEU HB2 H 1.152 0.007 . 811 71 71 LEU HB3 H 1.298 0.003 . 812 71 71 LEU HG H 1.432 0.004 . 813 71 71 LEU HD1 H 0.825 0.003 . 814 71 71 LEU HD2 H 0.702 0.003 . 815 71 71 LEU C C 174.299 0.164 . 816 71 71 LEU CA C 53.057 0.065 . 817 71 71 LEU CB C 45.892 0.086 . 818 71 71 LEU CG C 26.497 0.004 . 819 71 71 LEU CD1 C 26.004 0.061 . 820 71 71 LEU CD2 C 26.055 0.043 . 821 71 71 LEU N N 116.716 0.052 . 822 72 72 GLU H H 8.739 0.005 . 823 72 72 GLU HA H 4.966 0.004 . 824 72 72 GLU HB2 H 1.901 0.006 . 825 72 72 GLU HB3 H 1.865 0.006 . 826 72 72 GLU HG2 H 1.886 0.005 . 827 72 72 GLU HG3 H 2.054 0.008 . 828 72 72 GLU C C 174.588 0.047 . 829 72 72 GLU CA C 55.034 0.065 . 830 72 72 GLU CB C 33.392 0.068 . 831 72 72 GLU CG C 38.159 0.068 . 832 72 72 GLU N N 120.507 0.035 . 833 73 73 ILE H H 8.755 0.006 . 834 73 73 ILE HA H 4.526 0.003 . 835 73 73 ILE HG12 H 0.601 0.001 . 836 73 73 ILE HG13 H 1.056 0.003 . 837 73 73 ILE HG2 H 0.363 0.003 . 838 73 73 ILE HD1 H 0.408 0.003 . 839 73 73 ILE C C 173.786 0.000 . 840 73 73 ILE CA C 60.428 0.053 . 841 73 73 ILE CB C 39.105 0.110 . 842 73 73 ILE CG1 C 28.419 0.029 . 843 73 73 ILE CG2 C 18.300 0.043 . 844 73 73 ILE CD1 C 13.931 0.026 . 845 73 73 ILE N N 127.226 0.035 . 846 74 74 ILE H H 8.691 0.005 . 847 74 74 ILE HA H 4.666 0.001 . 848 74 74 ILE HB H 1.532 0.003 . 849 74 74 ILE HG12 H 0.732 0.007 . 850 74 74 ILE HG13 H 1.433 0.006 . 851 74 74 ILE HG2 H 0.687 0.008 . 852 74 74 ILE HD1 H 0.694 0.006 . 853 74 74 ILE C C 175.304 0.000 . 854 74 74 ILE CA C 60.808 0.107 . 855 74 74 ILE CB C 40.432 0.062 . 856 74 74 ILE CG1 C 28.450 0.051 . 857 74 74 ILE CG2 C 18.337 0.053 . 858 74 74 ILE CD1 C 14.032 0.048 . 859 74 74 ILE N N 126.107 0.058 . 860 75 75 VAL H H 9.178 0.006 . 861 75 75 VAL HA H 4.605 0.003 . 862 75 75 VAL HB H 1.486 0.012 . 863 75 75 VAL HG1 H 0.349 0.001 . 864 75 75 VAL HG2 H 0.125 0.005 . 865 75 75 VAL C C 174.187 0.000 . 866 75 75 VAL CA C 61.420 0.033 . 867 75 75 VAL CB C 33.645 0.076 . 868 75 75 VAL CG1 C 21.079 0.033 . 869 75 75 VAL CG2 C 21.921 0.053 . 870 75 75 VAL N N 128.967 0.050 . 871 76 76 THR HA H 5.743 0.007 . 872 76 76 THR HB H 4.063 0.005 . 873 76 76 THR HG2 H 1.313 0.003 . 874 76 76 THR CA C 59.957 0.061 . 875 76 76 THR CB C 71.833 0.099 . 876 76 76 THR CG2 C 20.921 0.062 . 877 77 77 LYS H H 8.688 0.005 . 878 77 77 LYS HA H 4.588 0.000 . 879 77 77 LYS HB2 H 1.813 0.014 . 880 77 77 LYS HB3 H 1.855 0.000 . 881 77 77 LYS HG2 H 1.510 0.004 . 882 77 77 LYS HG3 H 1.444 0.003 . 883 77 77 LYS HD3 H 1.510 0.001 . 884 77 77 LYS HE2 H 2.788 0.001 . 885 77 77 LYS HE3 H 2.726 0.001 . 886 77 77 LYS CA C 55.751 0.053 . 887 77 77 LYS CB C 33.947 0.010 . 888 77 77 LYS CG C 24.929 0.019 . 889 77 77 LYS CD C 29.953 0.029 . 890 77 77 LYS CE C 42.236 0.027 . 891 77 77 LYS N N 124.204 0.063 . 892 78 78 ALA H H 8.137 0.004 . 893 78 78 ALA HA H 3.976 0.008 . 894 78 78 ALA HB H 1.029 0.007 . 895 78 78 ALA C C 176.776 0.000 . 896 78 78 ALA CA C 52.431 0.084 . 897 78 78 ALA CB C 19.542 0.104 . 898 78 78 ALA N N 125.102 0.082 . 899 79 79 GLN HA H 4.085 0.013 . 900 79 79 GLN HB3 H 1.888 0.009 . 901 79 79 GLN HG3 H 2.085 0.010 . 902 79 79 GLN HE21 H 6.703 0.004 . 903 79 79 GLN HE22 H 7.310 0.008 . 904 79 79 GLN CA C 55.540 0.004 . 905 79 79 GLN CB C 29.617 0.235 . 906 79 79 GLN CG C 33.823 0.141 . 907 79 79 GLN NE2 N 112.181 0.017 . 908 80 80 LEU HA H 4.295 0.001 . 909 80 80 LEU HB3 H 1.535 0.004 . 910 80 80 LEU CA C 55.034 0.034 . 911 80 80 LEU CB C 42.320 0.054 . 912 81 81 SER H H 8.214 0.006 . 913 81 81 SER HA H 4.291 0.005 . 914 81 81 SER HB2 H 3.736 0.007 . 915 81 81 SER HB3 H 3.772 0.004 . 916 81 81 SER C C 174.770 0.027 . 917 81 81 SER CA C 58.674 0.143 . 918 81 81 SER CB C 63.931 0.042 . 919 81 81 SER N N 116.580 0.032 . 920 82 82 LYS H H 8.255 0.007 . 921 82 82 LYS HA H 4.283 0.027 . 922 82 82 LYS HB2 H 1.744 0.000 . 923 82 82 LYS HB3 H 1.810 0.000 . 924 82 82 LYS HG3 H 1.353 0.000 . 925 82 82 LYS HD3 H 1.624 0.000 . 926 82 82 LYS HE3 H 2.949 0.000 . 927 82 82 LYS C C 176.222 0.160 . 928 82 82 LYS CA C 56.542 0.177 . 929 82 82 LYS CB C 32.941 0.037 . 930 82 82 LYS CG C 24.866 0.000 . 931 82 82 LYS CD C 29.305 0.000 . 932 82 82 LYS CE C 42.447 0.000 . 933 82 82 LYS N N 122.968 0.076 . 934 83 83 ASP H H 8.158 0.009 . 935 83 83 ASP HA H 4.546 0.007 . 936 83 83 ASP HB2 H 2.523 0.003 . 937 83 83 ASP HB3 H 2.703 0.006 . 938 83 83 ASP C C 176.527 0.016 . 939 83 83 ASP CA C 54.864 0.103 . 940 83 83 ASP CB C 41.156 0.076 . 941 83 83 ASP N N 120.305 0.036 . 942 84 84 LEU H H 7.955 0.010 . 943 84 84 LEU HA H 4.183 0.002 . 944 84 84 LEU HB2 H 1.635 0.011 . 945 84 84 LEU HB3 H 1.542 0.006 . 946 84 84 LEU HG H 1.590 0.005 . 947 84 84 LEU HD1 H 0.867 0.009 . 948 84 84 LEU HD2 H 0.811 0.005 . 949 84 84 LEU C C 177.585 0.017 . 950 84 84 LEU CA C 56.042 0.104 . 951 84 84 LEU CB C 42.379 0.071 . 952 84 84 LEU CG C 27.357 0.133 . 953 84 84 LEU CD1 C 25.302 0.107 . 954 84 84 LEU CD2 C 23.566 0.034 . 955 84 84 LEU N N 121.499 0.055 . 956 85 85 ASP H H 8.207 0.007 . 957 85 85 ASP HA H 4.500 0.003 . 958 85 85 ASP HB2 H 2.658 0.005 . 959 85 85 ASP HB3 H 2.634 0.004 . 960 85 85 ASP C C 176.445 0.007 . 961 85 85 ASP CA C 55.143 0.088 . 962 85 85 ASP CB C 41.116 0.042 . 963 85 85 ASP N N 119.668 0.032 . 964 86 86 LYS H H 7.843 0.007 . 965 86 86 LYS HA H 4.253 0.006 . 966 86 86 LYS HB2 H 1.811 0.011 . 967 86 86 LYS HB3 H 1.713 0.006 . 968 86 86 LYS HG2 H 1.354 0.003 . 969 86 86 LYS HG3 H 1.396 0.000 . 970 86 86 LYS HD3 H 1.624 0.007 . 971 86 86 LYS HE3 H 2.947 0.002 . 972 86 86 LYS C C 176.336 0.125 . 973 86 86 LYS CA C 56.519 0.098 . 974 86 86 LYS CB C 33.072 0.058 . 975 86 86 LYS CG C 24.912 0.033 . 976 86 86 LYS CD C 29.285 0.045 . 977 86 86 LYS CE C 42.351 0.027 . 978 86 86 LYS N N 119.760 0.036 . 979 87 87 LEU H H 8.008 0.003 . 980 87 87 LEU HA H 4.309 0.005 . 981 87 87 LEU HB2 H 1.540 0.007 . 982 87 87 LEU HB3 H 1.640 0.008 . 983 87 87 LEU HG H 1.571 0.005 . 984 87 87 LEU HD1 H 0.871 0.009 . 985 87 87 LEU HD2 H 0.796 0.013 . 986 87 87 LEU C C 176.952 0.083 . 987 87 87 LEU CA C 55.369 0.061 . 988 87 87 LEU CB C 42.407 0.093 . 989 87 87 LEU CG C 27.261 0.100 . 990 87 87 LEU CD1 C 25.173 0.053 . 991 87 87 LEU CD2 C 23.575 0.038 . 992 87 87 LEU N N 122.086 0.059 . 993 88 88 VAL H H 7.919 0.010 . 994 88 88 VAL HA H 4.374 0.004 . 995 88 88 VAL HB H 2.047 0.006 . 996 88 88 VAL HG1 H 0.909 0.004 . 997 88 88 VAL HG2 H 0.934 0.011 . 998 88 88 VAL C C 174.225 0.000 . 999 88 88 VAL CA C 59.992 0.062 . 1000 88 88 VAL CB C 32.946 0.068 . 1001 88 88 VAL CG1 C 20.750 0.055 . 1002 88 88 VAL CG2 C 21.347 0.017 . 1003 88 88 VAL N N 122.409 0.049 . 1004 89 89 PRO HA H 4.370 0.005 . 1005 89 89 PRO HB2 H 1.914 0.005 . 1006 89 89 PRO HB3 H 2.237 0.005 . 1007 89 89 PRO HG2 H 1.919 0.004 . 1008 89 89 PRO HG3 H 2.027 0.006 . 1009 89 89 PRO HD2 H 3.651 0.005 . 1010 89 89 PRO HD3 H 3.816 0.004 . 1011 89 89 PRO C C 176.035 0.028 . 1012 89 89 PRO CA C 63.592 0.108 . 1013 89 89 PRO CB C 32.218 0.118 . 1014 89 89 PRO CG C 27.582 0.057 . 1015 89 89 PRO CD C 51.318 0.053 . 1016 90 90 ARG H H 7.908 0.004 . 1017 90 90 ARG HA H 4.138 0.004 . 1018 90 90 ARG HB2 H 1.809 0.006 . 1019 90 90 ARG HB3 H 1.671 0.003 . 1020 90 90 ARG HG3 H 1.591 0.007 . 1021 90 90 ARG HD2 H 3.140 0.005 . 1022 90 90 ARG C C 181.180 0.000 . 1023 90 90 ARG CA C 57.485 0.065 . 1024 90 90 ARG CB C 31.867 0.055 . 1025 90 90 ARG CG C 27.426 0.033 . 1026 90 90 ARG CD C 43.676 0.045 . 1027 90 90 ARG N N 126.764 0.033 . stop_ save_