data_5653 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of molt-inhibiting hormone from the kuruma prawn Marsupenaeus japonicus ; _BMRB_accession_number 5653 _BMRB_flat_file_name bmr5653.str _Entry_type original _Submission_date 2003-01-09 _Accession_date 2003-01-09 _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 Katayama Hidekazu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 444 "13C chemical shifts" 343 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-25 original author . stop_ _Original_release_date 2003-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of molt-inhibiting hormone from the kuruma prawn Marsupenaeus japonicus ; _Citation_status 'in press' _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 Katayama Hidekazu . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 . loop_ _Keyword 'molt-inhibiting hormone' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Yang WJ, Aida K, Terauchi A, Sonobe H, Nagasawa H. Amino acid sequence of a peptide with molt-inhibiting activity from the kuruma prawn Penaeus japonicus. Peptides. 1996;17(2):197-202. ; _Citation_title 'Amino acid sequence of a peptide with molt-inhibiting activity from the kuruma prawn Penaeus japonicus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8801521 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang 'W J' J. . 2 Aida K . . 3 Terauchi A . . 4 Sonobe H . . 5 Nagasawa H . . stop_ _Journal_abbreviation Peptides _Journal_name_full Peptides _Journal_volume 17 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 197 _Page_last 202 _Year 1996 _Details ; Six major peptides (Pej-SGP-I-VI) that belong to the CHH family have been isolated from the sinus gland extracts of the kuruma prawn Penaeus japonicus. By in vitro assay using the Y-organ of the crayfish Procambarus clarkii, Pej-SGP-IV was found to be active in inhibiting ecdysteroid synthesis. We determined the complete amino acid sequence. Pej-SGP-IV consists of 77 amino acid residues, with both free aimno- and carboxyl-termini. The sequence of Pej-SGP-IV shows considerable similarity to that of MIH of the shore crab Carcinus maenas and less similarity to Pej-SGP-III, whose sequence has been previously determined. ; save_ ################################## # Molecular system description # ################################## save_system_MIH _Saveframe_category molecular_system _Mol_system_name MIH _Abbreviation_common MIH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MIH monomer' $MIH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'molt-inhibiting hormone' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MIH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'molt-inhibiting hormone' _Abbreviation_common MIH _Molecular_mass 9134 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; ASFIDNTCRGVMGNRDIYKK VVRVCEDCTNIFRLPGLDGM CRNRCFYNEWFLICLKAANR EDEIEKFRVWISILNAGQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 PHE 4 ILE 5 ASP 6 ASN 7 THR 8 CYS 9 ARG 10 GLY 11 VAL 12 MET 13 GLY 14 ASN 15 ARG 16 ASP 17 ILE 18 TYR 19 LYS 20 LYS 21 VAL 22 VAL 23 ARG 24 VAL 25 CYS 26 GLU 27 ASP 28 CYS 29 THR 30 ASN 31 ILE 32 PHE 33 ARG 34 LEU 35 PRO 36 GLY 37 LEU 38 ASP 39 GLY 40 MET 41 CYS 42 ARG 43 ASN 44 ARG 45 CYS 46 PHE 47 TYR 48 ASN 49 GLU 50 TRP 51 PHE 52 LEU 53 ILE 54 CYS 55 LEU 56 LYS 57 ALA 58 ALA 59 ASN 60 ARG 61 GLU 62 ASP 63 GLU 64 ILE 65 GLU 66 LYS 67 PHE 68 ARG 69 VAL 70 TRP 71 ILE 72 SER 73 ILE 74 LEU 75 ASN 76 ALA 77 GLY 78 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 DBJ BAA20432 'Pej-SGP-IV [Marsupenaeus japonicus]' 100.00 105 100.00 100.00 4.25e-39 SWISS-PROT P55847 'Molt-inhibiting hormone precursor (MIH) (PeJ-SGP-IV)' 100.00 105 100.00 100.00 4.25e-39 BMRB 5633 'MOLT-INHIBITING HORMONE' 100.00 78 100.00 100.00 2.73e-38 PDB 1J0T 'The Solution Structure Of Molt-Inhibiting Hormone From The Kuruma Prawn' 100.00 78 100.00 100.00 2.73e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Gene_mnemonic $MIH 'kuruma prawn' 27405 Eukaryota Metazoa Marsupenaeus japonicus 'sinus gland' Pej-SGP-IV stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MIH 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MIH . mM 1.5 2.0 '[U-15N; U-13C]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MIH . mM 1.5 2.0 [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 1.7 _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.76 loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_(HCA)CO(CA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _Sample_label . save_ save_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_13C-edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _Sample_label . save_ save_15N-edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.2 n/a temperature 298 1 K 'ionic strength' 0 0.001 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'MIH monomer' _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 ALA C C 173.829 0.055 . 2 . 1 ALA CA C 52.042 0.272 . 3 . 1 ALA CB C 19.631 0.225 . 4 . 1 ALA HA H 4.362 0.016 . 5 . 1 ALA HB H 1.742 0.008 . 6 . 2 SER C C 174.025 0.003 . 7 . 2 SER CA C 58.077 0.182 . 8 . 2 SER CB C 64.447 0.161 . 9 . 2 SER HA H 4.777 0.019 . 10 . 2 SER H H 8.767 0.003 . 11 . 2 SER N N 115.508 0.116 . 12 . 2 SER HB2 H 4.051 0.013 . 13 . 3 PHE C C 175.642 0.015 . 14 . 3 PHE CA C 58.216 0.182 . 15 . 3 PHE CB C 39.741 0.239 . 16 . 3 PHE CD1 C 131.815 0.031 . 17 . 3 PHE CE1 C 131.706 0.021 . 18 . 3 PHE HA H 4.895 0.018 . 19 . 3 PHE HB2 H 3.321 0.014 . 20 . 3 PHE HB3 H 3.408 0.022 . 21 . 3 PHE H H 8.461 0.008 . 22 . 3 PHE N N 121.525 0.125 . 23 . 3 PHE HD1 H 7.531 0.007 . 24 . 3 PHE HE1 H 7.628 0.008 . 25 . 4 ILE C C 175.498 0.010 . 26 . 4 ILE CA C 61.123 0.191 . 27 . 4 ILE CB C 39.154 0.188 . 28 . 4 ILE CD1 C 13.332 0.188 . 29 . 4 ILE CG1 C 27.549 0.159 . 30 . 4 ILE CG2 C 17.817 0.191 . 31 . 4 ILE HA H 4.352 0.018 . 32 . 4 ILE HB H 2.029 0.013 . 33 . 4 ILE HG12 H 1.347 0.018 . 34 . 4 ILE HG13 H 1.655 0.014 . 35 . 4 ILE H H 8.085 0.013 . 36 . 4 ILE N N 120.379 0.252 . 37 . 4 ILE HD1 H 1.087 0.006 . 38 . 4 ILE HG2 H 1.075 0.011 . 39 . 5 ASP C C 176.012 0.015 . 40 . 5 ASP CA C 54.345 0.217 . 41 . 5 ASP CB C 41.652 0.182 . 42 . 5 ASP HA H 4.847 0.020 . 43 . 5 ASP HB2 H 2.938 0.007 . 44 . 5 ASP HB3 H 2.990 0.009 . 45 . 5 ASP H H 8.258 0.010 . 46 . 5 ASP N N 123.752 0.101 . 47 . 6 ASN C C 175.444 0.066 . 48 . 6 ASN CA C 53.358 0.175 . 49 . 6 ASN CB C 39.565 0.191 . 50 . 6 ASN CG C 177.441 0.064 . 51 . 6 ASN HA H 5.053 0.018 . 52 . 6 ASN HB2 H 3.055 0.020 . 53 . 6 ASN HB3 H 3.165 0.018 . 54 . 6 ASN HD21 H 6.846 0.012 . 55 . 6 ASN HD22 H 7.692 0.006 . 56 . 6 ASN H H 8.488 0.013 . 57 . 6 ASN N N 120.038 0.072 . 58 . 6 ASN ND2 N 111.422 0.212 . 59 . 7 THR C C 175.199 0.000 . 60 . 7 THR CA C 62.689 0.166 . 61 . 7 THR CB C 69.481 0.143 . 62 . 7 THR CG2 C 21.965 0.150 . 63 . 7 THR HA H 4.577 0.026 . 64 . 7 THR HB H 4.571 0.016 . 65 . 7 THR H H 8.615 0.013 . 66 . 7 THR N N 112.785 0.096 . 67 . 7 THR HG2 H 1.480 0.013 . 68 . 8 CYS C C 175.999 0.067 . 69 . 8 CYS CA C 54.055 0.267 . 70 . 8 CYS CB C 41.551 0.133 . 71 . 8 CYS HA H 5.083 0.019 . 72 . 8 CYS HB2 H 3.253 0.014 . 73 . 8 CYS HB3 H 3.631 0.013 . 74 . 8 CYS H H 8.458 0.013 . 75 . 8 CYS N N 120.617 0.097 . 76 . 9 ARG C C 177.398 0.015 . 77 . 9 ARG CA C 58.402 0.187 . 78 . 9 ARG CB C 30.834 0.083 . 79 . 9 ARG CD C 43.555 0.180 . 80 . 9 ARG CG C 27.762 0.143 . 81 . 9 ARG HA H 4.452 0.019 . 82 . 9 ARG HB2 H 1.998 0.014 . 83 . 9 ARG HB3 H 2.131 0.005 . 84 . 9 ARG HE H 7.512 0.027 . 85 . 9 ARG HG2 H 1.983 0.057 . 86 . 9 ARG HG3 H 2.046 0.069 . 87 . 9 ARG H H 9.124 0.008 . 88 . 9 ARG N N 124.616 0.113 . 89 . 9 ARG NE N 120.136 0.027 . 90 . 9 ARG HD2 H 3.492 0.024 . 91 . 10 GLY C C 174.923 0.000 . 92 . 10 GLY CA C 45.674 0.174 . 93 . 10 GLY HA2 H 4.095 0.032 . 94 . 10 GLY HA3 H 4.824 0.018 . 95 . 10 GLY H H 8.979 0.012 . 96 . 10 GLY N N 107.784 0.097 . 97 . 11 VAL C C 176.413 0.015 . 98 . 11 VAL CA C 64.886 0.162 . 99 . 11 VAL CB C 32.590 0.206 . 100 . 11 VAL CG1 C 20.387 0.186 . 101 . 11 VAL CG2 C 22.870 0.137 . 102 . 11 VAL HA H 4.015 0.015 . 103 . 11 VAL HB H 2.273 0.013 . 104 . 11 VAL H H 7.460 0.024 . 105 . 11 VAL N N 118.151 0.091 . 106 . 11 VAL HG1 H 1.120 0.002 . 107 . 11 VAL HG2 H 1.078 0.002 . 108 . 12 MET C C 177.746 0.003 . 109 . 12 MET CA C 57.782 0.205 . 110 . 12 MET CB C 31.397 0.198 . 111 . 12 MET CG C 32.485 0.164 . 112 . 12 MET HA H 4.433 0.017 . 113 . 12 MET HG2 H 2.832 0.009 . 114 . 12 MET HG3 H 2.883 0.021 . 115 . 12 MET H H 8.558 0.011 . 116 . 12 MET N N 120.491 0.105 . 117 . 12 MET HB2 H 2.312 0.006 . 118 . 12 MET HE H 1.105 0.012 . 119 . 13 GLY C C 179.425 0.005 . 120 . 13 GLY CA C 45.641 0.172 . 121 . 13 GLY H H 8.552 0.010 . 122 . 13 GLY N N 109.707 0.134 . 123 . 13 GLY HA2 H 4.239 0.018 . 124 . 14 ASN C C 176.279 0.058 . 125 . 14 ASN CA C 52.948 0.174 . 126 . 14 ASN CB C 40.114 0.175 . 127 . 14 ASN HA H 5.614 0.015 . 128 . 14 ASN HB2 H 2.814 0.019 . 129 . 14 ASN HB3 H 3.029 0.016 . 130 . 14 ASN HD21 H 6.836 0.004 . 131 . 14 ASN HD22 H 8.126 0.002 . 132 . 14 ASN H H 8.330 0.008 . 133 . 14 ASN N N 119.088 0.117 . 134 . 14 ASN ND2 N 114.959 0.113 . 135 . 15 ARG C C 178.063 0.013 . 136 . 15 ARG CA C 60.239 0.171 . 137 . 15 ARG CB C 30.306 0.166 . 138 . 15 ARG CD C 43.338 0.047 . 139 . 15 ARG CG C 27.833 0.000 . 140 . 15 ARG HA H 4.192 0.012 . 141 . 15 ARG HB2 H 2.111 0.025 . 142 . 15 ARG HB3 H 2.185 0.016 . 143 . 15 ARG H H 8.535 0.009 . 144 . 15 ARG N N 121.464 0.101 . 145 . 15 ARG HD2 H 3.460 0.014 . 146 . 15 ARG HG2 H 1.863 0.022 . 147 . 16 ASP C C 178.960 0.022 . 148 . 16 ASP CA C 57.638 0.192 . 149 . 16 ASP CB C 40.197 0.192 . 150 . 16 ASP HA H 4.580 0.018 . 151 . 16 ASP H H 8.721 0.011 . 152 . 16 ASP N N 118.005 0.093 . 153 . 16 ASP HB2 H 2.868 0.047 . 154 . 17 ILE C C 177.562 0.023 . 155 . 17 ILE CA C 64.780 0.194 . 156 . 17 ILE CB C 37.844 0.195 . 157 . 17 ILE CD1 C 12.998 0.240 . 158 . 17 ILE CG1 C 28.601 0.149 . 159 . 17 ILE CG2 C 17.650 0.153 . 160 . 17 ILE HA H 3.253 0.017 . 161 . 17 ILE HB H 1.820 0.013 . 162 . 17 ILE HG12 H 0.648 0.008 . 163 . 17 ILE HG13 H 1.663 0.019 . 164 . 17 ILE H H 7.535 0.017 . 165 . 17 ILE N N 119.085 0.089 . 166 . 17 ILE HD1 H 0.941 0.019 . 167 . 17 ILE HG2 H 0.649 0.012 . 168 . 18 TYR C C 176.683 0.014 . 169 . 18 TYR CA C 63.048 0.168 . 170 . 18 TYR CB C 38.405 0.138 . 171 . 18 TYR CD1 C 132.939 0.038 . 172 . 18 TYR CE1 C 118.279 0.024 . 173 . 18 TYR HA H 4.094 0.017 . 174 . 18 TYR HB2 H 3.232 0.013 . 175 . 18 TYR HB3 H 3.505 0.019 . 176 . 18 TYR H H 8.394 0.019 . 177 . 18 TYR N N 120.222 0.093 . 178 . 18 TYR HD1 H 7.340 0.005 . 179 . 18 TYR HE1 H 7.256 0.005 . 180 . 19 LYS C C 179.147 0.017 . 181 . 19 LYS CA C 59.721 0.191 . 182 . 19 LYS CB C 32.642 0.201 . 183 . 19 LYS CD C 29.497 0.174 . 184 . 19 LYS CE C 41.991 0.174 . 185 . 19 LYS CG C 25.634 0.157 . 186 . 19 LYS HA H 4.139 0.019 . 187 . 19 LYS HB2 H 2.159 0.005 . 188 . 19 LYS HB3 H 2.204 0.013 . 189 . 19 LYS HG2 H 1.795 0.008 . 190 . 19 LYS HG3 H 2.002 0.014 . 191 . 19 LYS H H 8.310 0.019 . 192 . 19 LYS N N 116.216 0.125 . 193 . 19 LYS HD2 H 2.001 0.012 . 194 . 19 LYS HE2 H 3.230 0.019 . 195 . 20 LYS C C 178.560 0.023 . 196 . 20 LYS CA C 59.403 0.218 . 197 . 20 LYS CB C 33.057 0.179 . 198 . 20 LYS CD C 29.369 0.153 . 199 . 20 LYS CE C 42.035 0.152 . 200 . 20 LYS CG C 25.816 0.110 . 201 . 20 LYS HA H 4.259 0.023 . 202 . 20 LYS HB2 H 1.760 0.021 . 203 . 20 LYS HB3 H 1.964 0.010 . 204 . 20 LYS HD2 H 1.389 0.011 . 205 . 20 LYS HD3 H 1.712 0.010 . 206 . 20 LYS HE2 H 2.934 0.009 . 207 . 20 LYS HE3 H 2.989 0.013 . 208 . 20 LYS HG2 H 1.567 0.009 . 209 . 20 LYS HG3 H 1.708 0.008 . 210 . 20 LYS H H 7.418 0.022 . 211 . 20 LYS N N 117.957 0.078 . 212 . 21 VAL C C 178.039 0.011 . 213 . 21 VAL CA C 66.567 0.178 . 214 . 21 VAL CB C 32.289 0.183 . 215 . 21 VAL CG1 C 21.438 0.174 . 216 . 21 VAL CG2 C 24.292 0.171 . 217 . 21 VAL HA H 4.212 0.017 . 218 . 21 VAL HB H 1.631 0.011 . 219 . 21 VAL H H 8.109 0.018 . 220 . 21 VAL N N 119.617 0.093 . 221 . 21 VAL HG1 H 0.023 0.011 . 222 . 21 VAL HG2 H 1.249 0.014 . 223 . 22 VAL C C 177.885 0.019 . 224 . 22 VAL CA C 65.542 0.171 . 225 . 22 VAL CB C 31.438 0.186 . 226 . 22 VAL CG1 C 20.892 0.069 . 227 . 22 VAL CG2 C 23.867 0.161 . 228 . 22 VAL HA H 3.934 0.017 . 229 . 22 VAL HB H 1.915 0.013 . 230 . 22 VAL H H 8.834 0.013 . 231 . 22 VAL N N 118.767 0.099 . 232 . 22 VAL HG1 H 1.232 0.011 . 233 . 22 VAL HG2 H 1.382 0.014 . 234 . 23 ARG C C 177.869 0.021 . 235 . 23 ARG CA C 57.801 0.183 . 236 . 23 ARG CB C 29.912 0.176 . 237 . 23 ARG CD C 42.952 0.175 . 238 . 23 ARG CG C 26.659 0.176 . 239 . 23 ARG HA H 4.526 0.024 . 240 . 23 ARG HD2 H 3.518 0.020 . 241 . 23 ARG HD3 H 3.629 0.021 . 242 . 23 ARG HE H 8.214 0.026 . 243 . 23 ARG HG2 H 1.991 0.017 . 244 . 23 ARG HG3 H 2.099 0.020 . 245 . 23 ARG H H 7.408 0.020 . 246 . 23 ARG N N 120.891 0.092 . 247 . 23 ARG NE N 122.718 0.041 . 248 . 23 ARG HB2 H 2.274 0.015 . 249 . 24 VAL C C 179.924 0.009 . 250 . 24 VAL CA C 66.165 0.154 . 251 . 24 VAL CB C 31.783 0.102 . 252 . 24 VAL CG1 C 20.429 0.169 . 253 . 24 VAL CG2 C 23.868 0.169 . 254 . 24 VAL HA H 3.895 0.019 . 255 . 24 VAL HB H 2.385 0.043 . 256 . 24 VAL H H 7.736 0.018 . 257 . 24 VAL N N 117.831 0.093 . 258 . 24 VAL HG1 H 0.276 0.013 . 259 . 24 VAL HG2 H 0.942 0.012 . 260 . 25 CYS C C 176.940 0.046 . 261 . 25 CYS CA C 54.735 0.190 . 262 . 25 CYS CB C 35.180 0.135 . 263 . 25 CYS HA H 5.007 0.019 . 264 . 25 CYS HB2 H 3.468 0.010 . 265 . 25 CYS HB3 H 3.990 0.017 . 266 . 25 CYS H H 7.356 0.018 . 267 . 25 CYS N N 118.387 0.106 . 268 . 26 GLU C C 180.204 0.009 . 269 . 26 GLU CA C 59.668 0.190 . 270 . 26 GLU CB C 29.739 0.211 . 271 . 26 GLU CG C 36.112 0.212 . 272 . 26 GLU HA H 4.356 0.013 . 273 . 26 GLU HG2 H 2.576 0.010 . 274 . 26 GLU HG3 H 2.718 0.019 . 275 . 26 GLU H H 8.614 0.019 . 276 . 26 GLU N N 122.989 0.092 . 277 . 26 GLU HB2 H 2.369 0.016 . 278 . 27 ASP C C 178.772 0.033 . 279 . 27 ASP CA C 57.195 0.165 . 280 . 27 ASP CB C 39.828 0.079 . 281 . 27 ASP HA H 4.730 0.011 . 282 . 27 ASP HB2 H 2.823 0.008 . 283 . 27 ASP HB3 H 3.033 0.011 . 284 . 27 ASP H H 9.279 0.016 . 285 . 27 ASP N N 120.080 0.122 . 286 . 28 CYS C C 177.409 0.003 . 287 . 28 CYS CA C 59.293 0.176 . 288 . 28 CYS CB C 39.717 0.132 . 289 . 28 CYS HA H 4.247 0.016 . 290 . 28 CYS HB2 H 3.829 0.007 . 291 . 28 CYS HB3 H 3.929 0.020 . 292 . 28 CYS H H 8.075 0.021 . 293 . 28 CYS N N 119.482 0.093 . 294 . 29 THR C C 176.057 0.037 . 295 . 29 THR CA C 66.622 0.186 . 296 . 29 THR CB C 69.204 0.118 . 297 . 29 THR CG2 C 22.371 0.159 . 298 . 29 THR HA H 4.391 0.018 . 299 . 29 THR HB H 4.542 0.007 . 300 . 29 THR H H 7.948 0.023 . 301 . 29 THR N N 111.877 0.152 . 302 . 29 THR HG2 H 1.649 0.012 . 303 . 30 ASN C C 176.749 0.033 . 304 . 30 ASN CA C 55.506 0.209 . 305 . 30 ASN CB C 39.037 0.319 . 306 . 30 ASN CG C 176.029 0.009 . 307 . 30 ASN HA H 4.870 0.019 . 308 . 30 ASN HB2 H 3.102 0.024 . 309 . 30 ASN HB3 H 3.167 0.019 . 310 . 30 ASN HD21 H 7.098 0.005 . 311 . 30 ASN HD22 H 7.938 0.011 . 312 . 30 ASN H H 7.588 0.025 . 313 . 30 ASN N N 119.050 0.096 . 314 . 30 ASN ND2 N 112.766 0.336 . 315 . 31 ILE C C 177.000 0.023 . 316 . 31 ILE CA C 64.766 0.159 . 317 . 31 ILE CB C 39.192 0.190 . 318 . 31 ILE CD1 C 13.410 0.051 . 319 . 31 ILE CG1 C 28.593 0.093 . 320 . 31 ILE CG2 C 16.583 0.172 . 321 . 31 ILE HA H 3.922 0.017 . 322 . 31 ILE HB H 1.816 0.015 . 323 . 31 ILE HG12 H 1.160 0.011 . 324 . 31 ILE HG13 H 1.972 0.010 . 325 . 31 ILE H H 8.221 0.017 . 326 . 31 ILE N N 120.149 0.112 . 327 . 31 ILE HD1 H 0.966 0.014 . 328 . 31 ILE HG2 H 0.498 0.011 . 329 . 32 PHE C C 175.266 0.027 . 330 . 32 PHE CA C 59.059 0.206 . 331 . 32 PHE CB C 40.518 0.162 . 332 . 32 PHE CD1 C 132.328 0.135 . 333 . 32 PHE CE1 C 130.346 0.501 . 334 . 32 PHE HA H 4.768 0.020 . 335 . 32 PHE HB2 H 3.023 0.016 . 336 . 32 PHE HB3 H 3.443 0.009 . 337 . 32 PHE H H 7.788 0.020 . 338 . 32 PHE HZ H 7.188 0.004 . 339 . 32 PHE N N 113.992 0.084 . 340 . 32 PHE HD1 H 7.781 0.003 . 341 . 32 PHE HE1 H 7.530 0.019 . 342 . 33 ARG CA C 56.528 0.243 . 343 . 33 ARG CB C 27.462 0.140 . 344 . 33 ARG CG C 27.276 0.104 . 345 . 33 ARG HA H 4.368 0.019 . 346 . 33 ARG HE H 7.469 0.024 . 347 . 33 ARG HG2 H 2.251 0.014 . 348 . 33 ARG HG3 H 2.311 0.006 . 349 . 33 ARG H H 8.320 0.019 . 350 . 33 ARG N N 116.831 0.120 . 351 . 33 ARG NE N 121.132 0.020 . 352 . 33 ARG HB2 H 1.887 0.010 . 353 . 33 ARG HD2 H 3.510 0.018 . 354 . 34 LEU CA C 51.250 0.173 . 355 . 34 LEU CB C 44.527 0.175 . 356 . 34 LEU CD1 C 24.477 0.168 . 357 . 34 LEU CD2 C 25.464 0.151 . 358 . 34 LEU CG C 26.091 0.264 . 359 . 34 LEU HA H 5.224 0.016 . 360 . 34 LEU HB2 H 1.671 0.017 . 361 . 34 LEU HB3 H 1.762 0.016 . 362 . 34 LEU HG H 1.868 0.017 . 363 . 34 LEU H H 7.284 0.012 . 364 . 34 LEU N N 118.195 0.155 . 365 . 34 LEU HD1 H 1.147 0.002 . 366 . 34 LEU HD2 H 1.144 0.003 . 367 . 35 PRO C C 177.896 0.013 . 368 . 35 PRO CA C 64.420 0.175 . 369 . 35 PRO CB C 32.238 0.158 . 370 . 35 PRO CD C 51.146 0.192 . 371 . 35 PRO CG C 27.666 0.165 . 372 . 35 PRO HA H 4.549 0.017 . 373 . 35 PRO HB2 H 2.190 0.013 . 374 . 35 PRO HB3 H 2.610 0.015 . 375 . 35 PRO HD2 H 4.045 0.013 . 376 . 35 PRO HD3 H 4.156 0.009 . 377 . 35 PRO HG2 H 2.279 0.012 . 378 . 35 PRO HG3 H 2.391 0.017 . 379 . 36 GLY C C 175.593 0.007 . 380 . 36 GLY CA C 45.764 0.176 . 381 . 36 GLY H H 8.883 0.014 . 382 . 36 GLY N N 107.757 0.136 . 383 . 36 GLY HA2 H 4.174 0.030 . 384 . 37 LEU C C 177.789 0.015 . 385 . 37 LEU CA C 57.378 0.205 . 386 . 37 LEU CB C 42.398 0.169 . 387 . 37 LEU CD1 C 25.056 0.202 . 388 . 37 LEU CD2 C 26.014 0.058 . 389 . 37 LEU CG C 27.669 0.093 . 390 . 37 LEU HA H 4.043 0.018 . 391 . 37 LEU HB2 H 1.784 0.026 . 392 . 37 LEU HB3 H 1.914 0.015 . 393 . 37 LEU HG H 1.704 0.017 . 394 . 37 LEU H H 7.787 0.015 . 395 . 37 LEU N N 121.645 0.102 . 396 . 37 LEU HD1 H 0.854 0.004 . 397 . 37 LEU HD2 H 0.911 0.009 . 398 . 38 ASP C C 178.463 0.015 . 399 . 38 ASP CA C 57.753 0.193 . 400 . 38 ASP CB C 40.437 0.167 . 401 . 38 ASP HA H 4.345 0.014 . 402 . 38 ASP H H 8.285 0.019 . 403 . 38 ASP N N 118.525 0.161 . 404 . 38 ASP HB2 H 3.006 0.013 . 405 . 39 GLY C C 176.915 0.000 . 406 . 39 GLY CA C 47.197 0.185 . 407 . 39 GLY HA2 H 3.877 0.022 . 408 . 39 GLY HA3 H 4.056 0.045 . 409 . 39 GLY H H 8.228 0.013 . 410 . 39 GLY N N 105.958 0.094 . 411 . 40 MET C C 177.713 0.018 . 412 . 40 MET CA C 59.073 0.281 . 413 . 40 MET CB C 32.567 0.134 . 414 . 40 MET CE C 15.826 0.008 . 415 . 40 MET CG C 31.724 0.065 . 416 . 40 MET HA H 4.237 0.011 . 417 . 40 MET H H 7.668 0.020 . 418 . 40 MET N N 120.212 0.090 . 419 . 40 MET HB2 H 1.773 0.013 . 420 . 40 MET HE H 1.538 0.008 . 421 . 40 MET HG2 H 2.491 0.006 . 422 . 41 CYS C C 176.092 0.016 . 423 . 41 CYS CA C 59.603 0.195 . 424 . 41 CYS CB C 36.654 0.152 . 425 . 41 CYS HA H 4.678 0.015 . 426 . 41 CYS HB2 H 3.247 0.015 . 427 . 41 CYS HB3 H 3.812 0.015 . 428 . 41 CYS H H 8.489 0.015 . 429 . 41 CYS N N 117.690 0.095 . 430 . 42 ARG C C 177.700 0.012 . 431 . 42 ARG CA C 57.399 0.164 . 432 . 42 ARG CB C 32.002 0.266 . 433 . 42 ARG CD C 44.001 0.193 . 434 . 42 ARG CG C 28.527 0.051 . 435 . 42 ARG HA H 4.294 0.017 . 436 . 42 ARG HD2 H 3.277 0.016 . 437 . 42 ARG HD3 H 3.458 0.055 . 438 . 42 ARG HE H 8.223 0.037 . 439 . 42 ARG HG2 H 1.919 0.004 . 440 . 42 ARG HG3 H 2.321 0.014 . 441 . 42 ARG H H 8.185 0.017 . 442 . 42 ARG N N 117.483 0.108 . 443 . 42 ARG NE N 121.658 0.050 . 444 . 42 ARG HB2 H 1.919 0.015 . 445 . 43 ASN C C 174.965 0.034 . 446 . 43 ASN CA C 54.883 0.174 . 447 . 43 ASN CB C 40.043 0.168 . 448 . 43 ASN CG C 175.948 0.022 . 449 . 43 ASN HA H 4.557 0.017 . 450 . 43 ASN HB2 H 2.958 0.009 . 451 . 43 ASN HB3 H 3.294 0.011 . 452 . 43 ASN HD21 H 7.168 0.005 . 453 . 43 ASN HD22 H 8.013 0.013 . 454 . 43 ASN H H 7.271 0.014 . 455 . 43 ASN N N 118.145 0.099 . 456 . 43 ASN ND2 N 112.022 0.250 . 457 . 44 ARG C C 176.875 0.055 . 458 . 44 ARG CA C 56.778 0.151 . 459 . 44 ARG CB C 28.028 0.179 . 460 . 44 ARG CD C 44.134 0.171 . 461 . 44 ARG CG C 27.864 0.285 . 462 . 44 ARG HA H 4.057 0.016 . 463 . 44 ARG HE H 7.561 0.021 . 464 . 44 ARG HG2 H 2.233 0.015 . 465 . 44 ARG HG3 H 2.449 0.013 . 466 . 44 ARG H H 8.920 0.011 . 467 . 44 ARG N N 121.902 0.088 . 468 . 44 ARG NE N 120.888 0.036 . 469 . 44 ARG HB2 H 1.951 0.014 . 470 . 44 ARG HD2 H 3.624 0.018 . 471 . 45 CYS C C 173.225 0.085 . 472 . 45 CYS CA C 57.566 0.189 . 473 . 45 CYS CB C 42.472 0.193 . 474 . 45 CYS HA H 3.794 0.017 . 475 . 45 CYS HB2 H 2.628 0.011 . 476 . 45 CYS HB3 H 4.456 0.015 . 477 . 45 CYS H H 8.526 0.016 . 478 . 45 CYS N N 120.304 0.081 . 479 . 46 PHE C C 173.285 0.021 . 480 . 46 PHE CA C 60.850 0.192 . 481 . 46 PHE CB C 35.804 0.159 . 482 . 46 PHE CD1 C 133.643 0.024 . 483 . 46 PHE CE1 C 130.824 0.092 . 484 . 46 PHE CZ C 128.040 0.020 . 485 . 46 PHE HA H 4.237 0.017 . 486 . 46 PHE HB2 H 3.059 0.011 . 487 . 46 PHE HB3 H 3.449 0.012 . 488 . 46 PHE H H 6.594 0.022 . 489 . 46 PHE HZ H 7.060 0.007 . 490 . 46 PHE N N 107.331 0.107 . 491 . 46 PHE HD1 H 7.665 0.010 . 492 . 46 PHE HE1 H 7.505 0.009 . 493 . 47 TYR C C 173.828 0.046 . 494 . 47 TYR CA C 56.332 0.195 . 495 . 47 TYR CB C 36.469 0.168 . 496 . 47 TYR CD1 C 132.771 0.012 . 497 . 47 TYR CE1 C 118.171 0.041 . 498 . 47 TYR HA H 5.016 0.018 . 499 . 47 TYR HB2 H 2.977 0.014 . 500 . 47 TYR HB3 H 3.741 0.015 . 501 . 47 TYR H H 7.977 0.025 . 502 . 47 TYR N N 122.453 0.100 . 503 . 47 TYR HD1 H 7.354 0.013 . 504 . 47 TYR HE1 H 7.059 0.007 . 505 . 48 ASN C C 174.453 0.012 . 506 . 48 ASN CA C 53.514 0.189 . 507 . 48 ASN CB C 42.077 0.203 . 508 . 48 ASN HA H 5.049 0.014 . 509 . 48 ASN HB2 H 3.021 0.011 . 510 . 48 ASN HB3 H 3.190 0.013 . 511 . 48 ASN HD21 H 7.535 0.007 . 512 . 48 ASN HD22 H 8.438 0.008 . 513 . 48 ASN H H 8.109 0.015 . 514 . 48 ASN N N 116.458 0.104 . 515 . 48 ASN ND2 N 121.202 0.048 . 516 . 49 GLU C C 178.209 0.029 . 517 . 49 GLU CA C 58.887 0.176 . 518 . 49 GLU CB C 29.414 0.217 . 519 . 49 GLU CG C 35.091 0.157 . 520 . 49 GLU HA H 4.288 0.012 . 521 . 49 GLU HB2 H 1.931 0.013 . 522 . 49 GLU HB3 H 2.042 0.009 . 523 . 49 GLU H H 9.875 0.023 . 524 . 49 GLU N N 118.195 0.089 . 525 . 49 GLU HG2 H 2.262 0.012 . 526 . 50 TRP C C 178.867 0.013 . 527 . 50 TRP CA C 60.365 0.158 . 528 . 50 TRP CB C 28.132 0.167 . 529 . 50 TRP CD1 C 126.247 0.061 . 530 . 50 TRP CE3 C 113.971 20.816 . 531 . 50 TRP CH2 C 124.201 0.052 . 532 . 50 TRP CZ2 C 102.406 26.713 . 533 . 50 TRP CZ3 C 121.532 0.302 . 534 . 50 TRP HA H 4.521 0.013 . 535 . 50 TRP HB2 H 3.197 0.011 . 536 . 50 TRP HB3 H 3.521 0.014 . 537 . 50 TRP HD1 H 7.431 0.038 . 538 . 50 TRP HE1 H 10.169 0.003 . 539 . 50 TRP HE3 H 7.635 0.005 . 540 . 50 TRP HH2 H 7.186 0.009 . 541 . 50 TRP H H 9.047 0.019 . 542 . 50 TRP HZ2 H 7.548 0.008 . 543 . 50 TRP HZ3 H 6.909 0.003 . 544 . 50 TRP N N 122.922 0.104 . 545 . 50 TRP NE1 N 128.468 0.022 . 546 . 51 PHE C C 177.239 0.010 . 547 . 51 PHE CA C 63.715 0.167 . 548 . 51 PHE CB C 40.075 0.160 . 549 . 51 PHE CD2 C 132.172 0.052 . 550 . 51 PHE CE2 C 129.155 0.010 . 551 . 51 PHE CZ C 131.167 0.130 . 552 . 51 PHE HA H 4.340 0.019 . 553 . 51 PHE HB2 H 3.414 0.012 . 554 . 51 PHE HB3 H 3.869 0.013 . 555 . 51 PHE HD1 H 7.506 0.000 . 556 . 51 PHE H H 8.948 0.014 . 557 . 51 PHE HZ H 7.269 0.007 . 558 . 51 PHE N N 123.319 0.083 . 559 . 51 PHE HD2 H 7.476 0.011 . 560 . 51 PHE HE1 H 7.054 0.007 . 561 . 52 LEU C C 179.575 0.001 . 562 . 52 LEU CA C 57.758 0.109 . 563 . 52 LEU CB C 41.671 0.178 . 564 . 52 LEU CD1 C 25.073 0.202 . 565 . 52 LEU CD2 C 23.727 0.025 . 566 . 52 LEU CG C 27.474 0.141 . 567 . 52 LEU HA H 4.219 0.018 . 568 . 52 LEU HB2 H 1.851 0.016 . 569 . 52 LEU HB3 H 2.184 0.014 . 570 . 52 LEU HG H 2.086 0.015 . 571 . 52 LEU H H 7.243 0.023 . 572 . 52 LEU N N 115.773 0.115 . 573 . 52 LEU HD1 H 1.263 0.004 . 574 . 52 LEU HD2 H 1.262 0.001 . 575 . 53 ILE C C 178.825 0.007 . 576 . 53 ILE CA C 65.352 0.189 . 577 . 53 ILE CB C 38.088 0.185 . 578 . 53 ILE CD1 C 12.592 0.163 . 579 . 53 ILE CG1 C 29.338 0.052 . 580 . 53 ILE CG2 C 17.273 0.169 . 581 . 53 ILE HA H 3.859 0.016 . 582 . 53 ILE HB H 2.188 0.014 . 583 . 53 ILE HG12 H 1.252 0.026 . 584 . 53 ILE HG13 H 1.797 0.015 . 585 . 53 ILE H H 8.069 0.024 . 586 . 53 ILE N N 120.638 0.096 . 587 . 53 ILE HD1 H 0.470 0.012 . 588 . 53 ILE HG2 H 1.173 0.009 . 589 . 54 CYS C C 176.927 0.032 . 590 . 54 CYS CA C 58.870 0.191 . 591 . 54 CYS CB C 37.539 0.119 . 592 . 54 CYS HA H 4.785 0.127 . 593 . 54 CYS HB2 H 2.977 0.104 . 594 . 54 CYS HB3 H 3.440 0.070 . 595 . 54 CYS H H 8.883 0.010 . 596 . 54 CYS N N 119.772 0.083 . 597 . 55 LEU C C 179.387 0.000 . 598 . 55 LEU CA C 58.353 0.189 . 599 . 55 LEU CB C 42.252 0.156 . 600 . 55 LEU CD1 C 26.135 0.169 . 601 . 55 LEU CD2 C 26.055 0.203 . 602 . 55 LEU CG C 26.198 0.165 . 603 . 55 LEU HA H 3.916 0.017 . 604 . 55 LEU HB2 H 1.529 0.015 . 605 . 55 LEU HB3 H 1.716 0.016 . 606 . 55 LEU HG H 1.399 0.018 . 607 . 55 LEU H H 8.519 0.016 . 608 . 55 LEU N N 124.083 0.081 . 609 . 55 LEU HD1 H 0.716 0.010 . 610 . 55 LEU HD2 H 0.831 0.011 . 611 . 56 LYS C C 180.858 0.009 . 612 . 56 LYS CA C 59.713 0.186 . 613 . 56 LYS CB C 32.339 0.171 . 614 . 56 LYS CD C 29.416 0.147 . 615 . 56 LYS CE C 41.935 0.197 . 616 . 56 LYS CG C 25.574 0.066 . 617 . 56 LYS HA H 4.289 0.021 . 618 . 56 LYS HB2 H 2.140 0.020 . 619 . 56 LYS HB3 H 2.284 0.015 . 620 . 56 LYS HG2 H 1.690 0.010 . 621 . 56 LYS HG3 H 1.857 0.018 . 622 . 56 LYS H H 8.317 0.014 . 623 . 56 LYS N N 119.122 0.106 . 624 . 56 LYS HD2 H 1.932 0.014 . 625 . 56 LYS HE2 H 3.186 0.011 . 626 . 57 ALA C C 177.665 0.006 . 627 . 57 ALA CA C 54.680 0.182 . 628 . 57 ALA CB C 19.063 0.204 . 629 . 57 ALA HA H 4.404 0.019 . 630 . 57 ALA H H 9.084 0.015 . 631 . 57 ALA N N 123.569 0.097 . 632 . 57 ALA HB H 1.882 0.012 . 633 . 58 ALA C C 176.437 0.064 . 634 . 58 ALA CA C 51.357 0.223 . 635 . 58 ALA CB C 18.815 0.210 . 636 . 58 ALA HA H 4.566 0.012 . 637 . 58 ALA H H 7.371 0.014 . 638 . 58 ALA N N 116.514 0.096 . 639 . 58 ALA HB H 1.675 0.021 . 640 . 59 ASN C C 176.084 0.092 . 641 . 59 ASN CA C 54.513 0.223 . 642 . 59 ASN CB C 37.237 0.176 . 643 . 59 ASN HA H 5.058 0.011 . 644 . 59 ASN HB2 H 3.124 0.013 . 645 . 59 ASN HB3 H 3.525 0.013 . 646 . 59 ASN HD21 H 7.029 0.003 . 647 . 59 ASN HD22 H 7.835 0.003 . 648 . 59 ASN H H 8.596 0.015 . 649 . 59 ASN N N 115.251 0.106 . 650 . 59 ASN ND2 N 112.261 0.025 . 651 . 60 ARG C C 177.447 0.059 . 652 . 60 ARG CA C 55.738 0.175 . 653 . 60 ARG CB C 31.651 0.108 . 654 . 60 ARG CD C 44.674 0.107 . 655 . 60 ARG CG C 26.120 0.141 . 656 . 60 ARG HA H 5.161 0.016 . 657 . 60 ARG HB2 H 1.563 0.009 . 658 . 60 ARG HB3 H 2.788 0.012 . 659 . 60 ARG HD2 H 3.094 0.012 . 660 . 60 ARG HD3 H 3.624 0.015 . 661 . 60 ARG HE H 8.495 0.035 . 662 . 60 ARG HG2 H 1.785 0.008 . 663 . 60 ARG HG3 H 2.065 0.009 . 664 . 60 ARG H H 7.986 0.026 . 665 . 60 ARG N N 115.398 0.093 . 666 . 60 ARG NE N 120.944 0.028 . 667 . 61 GLU C C 177.880 0.022 . 668 . 61 GLU CA C 60.022 0.193 . 669 . 61 GLU CB C 28.952 0.203 . 670 . 61 GLU CG C 35.869 0.124 . 671 . 61 GLU HA H 4.115 0.014 . 672 . 61 GLU HB2 H 2.361 0.010 . 673 . 61 GLU HB3 H 2.379 0.014 . 674 . 61 GLU HG2 H 2.603 0.012 . 675 . 61 GLU HG3 H 2.679 0.005 . 676 . 61 GLU H H 9.383 0.021 . 677 . 61 GLU N N 120.876 0.080 . 678 . 62 ASP C C 177.595 0.013 . 679 . 62 ASP CA C 55.798 0.203 . 680 . 62 ASP CB C 39.385 0.261 . 681 . 62 ASP HA H 4.787 0.009 . 682 . 62 ASP H H 9.116 0.015 . 683 . 62 ASP N N 118.137 0.085 . 684 . 62 ASP HB2 H 3.066 0.011 . 685 . 63 GLU C C 177.455 0.026 . 686 . 63 GLU CA C 56.545 0.204 . 687 . 63 GLU CB C 31.754 0.147 . 688 . 63 GLU CG C 38.002 0.141 . 689 . 63 GLU HA H 4.851 0.021 . 690 . 63 GLU HB2 H 2.637 0.013 . 691 . 63 GLU HB3 H 3.004 0.013 . 692 . 63 GLU HG2 H 2.431 0.015 . 693 . 63 GLU HG3 H 2.602 0.016 . 694 . 63 GLU H H 8.448 0.018 . 695 . 63 GLU N N 119.033 0.077 . 696 . 64 ILE C C 176.178 0.015 . 697 . 64 ILE CA C 66.014 0.207 . 698 . 64 ILE CB C 38.389 0.185 . 699 . 64 ILE CD1 C 14.673 0.177 . 700 . 64 ILE CG1 C 30.500 0.153 . 701 . 64 ILE CG2 C 17.686 0.181 . 702 . 64 ILE HA H 4.173 0.016 . 703 . 64 ILE HB H 2.331 0.015 . 704 . 64 ILE HG12 H 1.517 0.014 . 705 . 64 ILE HG13 H 1.886 0.011 . 706 . 64 ILE H H 7.953 0.020 . 707 . 64 ILE N N 121.056 0.088 . 708 . 64 ILE HD1 H 1.278 0.008 . 709 . 64 ILE HG2 H 1.328 0.012 . 710 . 65 GLU C C 178.657 0.009 . 711 . 65 GLU CA C 59.509 0.189 . 712 . 65 GLU CB C 28.584 0.187 . 713 . 65 GLU CG C 35.695 0.059 . 714 . 65 GLU HA H 4.394 0.014 . 715 . 65 GLU H H 8.788 0.015 . 716 . 65 GLU N N 120.336 0.089 . 717 . 65 GLU HB2 H 2.240 0.011 . 718 . 65 GLU HG2 H 2.585 0.010 . 719 . 66 LYS C C 178.006 0.032 . 720 . 66 LYS CA C 58.922 0.200 . 721 . 66 LYS CB C 31.231 0.185 . 722 . 66 LYS CD C 29.014 0.129 . 723 . 66 LYS CE C 41.341 0.202 . 724 . 66 LYS CG C 23.059 0.150 . 725 . 66 LYS HA H 3.754 0.016 . 726 . 66 LYS HB2 H 1.434 0.014 . 727 . 66 LYS HB3 H 1.586 0.011 . 728 . 66 LYS HD2 H 1.458 0.010 . 729 . 66 LYS HD3 H 1.507 0.019 . 730 . 66 LYS HE2 H 2.444 0.014 . 731 . 66 LYS HE3 H 2.845 0.011 . 732 . 66 LYS HG2 H -0.159 0.018 . 733 . 66 LYS HG3 H 0.811 0.011 . 734 . 66 LYS H H 7.560 0.019 . 735 . 66 LYS N N 119.978 0.075 . 736 . 67 PHE C C 177.952 0.002 . 737 . 67 PHE CA C 63.806 0.166 . 738 . 67 PHE CB C 39.297 0.213 . 739 . 67 PHE CD1 C 127.529 16.843 . 740 . 67 PHE CE1 C 131.836 0.055 . 741 . 67 PHE HA H 4.349 0.016 . 742 . 67 PHE HB2 H 3.312 0.011 . 743 . 67 PHE HB3 H 3.431 0.017 . 744 . 67 PHE H H 8.009 0.022 . 745 . 67 PHE HZ H 7.569 0.010 . 746 . 67 PHE N N 114.817 0.082 . 747 . 67 PHE HD1 H 7.711 0.005 . 748 . 67 PHE HE1 H 7.804 0.010 . 749 . 68 ARG C C 179.824 0.010 . 750 . 68 ARG CA C 60.695 0.168 . 751 . 68 ARG CB C 30.126 0.276 . 752 . 68 ARG CD C 43.425 0.082 . 753 . 68 ARG CG C 27.814 0.180 . 754 . 68 ARG HA H 4.236 0.020 . 755 . 68 ARG HE H 8.000 0.023 . 756 . 68 ARG HG2 H 1.886 0.016 . 757 . 68 ARG HG3 H 2.065 0.017 . 758 . 68 ARG H H 9.146 0.013 . 759 . 68 ARG N N 120.377 0.082 . 760 . 68 ARG NE N 119.583 0.015 . 761 . 68 ARG HB2 H 2.244 0.012 . 762 . 68 ARG HD2 H 3.486 0.020 . 763 . 69 VAL C C 178.933 0.013 . 764 . 69 VAL CA C 66.823 0.182 . 765 . 69 VAL CB C 31.628 0.195 . 766 . 69 VAL CG1 C 21.343 0.121 . 767 . 69 VAL CG2 C 22.827 0.188 . 768 . 69 VAL HA H 3.939 0.018 . 769 . 69 VAL HB H 2.312 0.017 . 770 . 69 VAL H H 7.742 0.026 . 771 . 69 VAL N N 120.448 0.103 . 772 . 69 VAL HG1 H 1.246 0.016 . 773 . 69 VAL HG2 H 1.330 0.013 . 774 . 70 TRP C C 178.729 0.016 . 775 . 70 TRP CA C 58.983 0.192 . 776 . 70 TRP CB C 29.568 0.172 . 777 . 70 TRP CD1 C 122.759 0.035 . 778 . 70 TRP CE3 C 120.020 0.276 . 779 . 70 TRP CH2 C 115.430 23.645 . 780 . 70 TRP CZ2 C 113.808 0.075 . 781 . 70 TRP CZ3 C 121.218 0.302 . 782 . 70 TRP HA H 4.796 0.014 . 783 . 70 TRP HB2 H 3.088 0.012 . 784 . 70 TRP HB3 H 3.541 0.016 . 785 . 70 TRP HD1 H 7.073 0.012 . 786 . 70 TRP HE1 H 10.107 0.004 . 787 . 70 TRP HE3 H 7.058 0.011 . 788 . 70 TRP HH2 H 7.261 0.005 . 789 . 70 TRP H H 8.461 0.014 . 790 . 70 TRP HZ2 H 7.556 0.009 . 791 . 70 TRP HZ3 H 6.562 0.005 . 792 . 70 TRP N N 121.351 0.112 . 793 . 70 TRP NE1 N 127.068 0.013 . 794 . 71 ILE C C 179.559 0.002 . 795 . 71 ILE CA C 66.750 0.163 . 796 . 71 ILE CB C 38.433 0.283 . 797 . 71 ILE CD1 C 13.522 0.184 . 798 . 71 ILE CG1 C 31.993 0.136 . 799 . 71 ILE CG2 C 17.592 0.130 . 800 . 71 ILE HA H 3.924 0.015 . 801 . 71 ILE HB H 2.169 0.016 . 802 . 71 ILE HG12 H 0.926 0.011 . 803 . 71 ILE HG13 H 2.104 0.009 . 804 . 71 ILE H H 9.574 0.010 . 805 . 71 ILE N N 119.600 0.087 . 806 . 71 ILE HD1 H 0.501 0.016 . 807 . 71 ILE HG2 H 1.191 0.014 . 808 . 72 SER C C 177.774 0.000 . 809 . 72 SER CA C 62.798 0.186 . 810 . 72 SER CB C 62.693 0.126 . 811 . 72 SER HA H 4.662 0.020 . 812 . 72 SER HB2 H 4.379 0.011 . 813 . 72 SER HB3 H 4.431 0.012 . 814 . 72 SER H H 8.364 0.016 . 815 . 72 SER N N 119.330 0.110 . 816 . 73 ILE C C 179.988 0.015 . 817 . 73 ILE CA C 65.938 0.197 . 818 . 73 ILE CB C 38.432 0.225 . 819 . 73 ILE CD1 C 14.718 0.202 . 820 . 73 ILE CG1 C 29.432 0.147 . 821 . 73 ILE CG2 C 17.311 0.150 . 822 . 73 ILE HA H 4.052 0.017 . 823 . 73 ILE HB H 2.471 0.020 . 824 . 73 ILE HG12 H 1.423 0.008 . 825 . 73 ILE HG13 H 2.251 0.013 . 826 . 73 ILE H H 8.536 0.008 . 827 . 73 ILE N N 123.735 0.101 . 828 . 73 ILE HD1 H 1.268 0.015 . 829 . 73 ILE HG2 H 1.175 0.016 . 830 . 74 LEU C C 177.700 0.031 . 831 . 74 LEU CA C 57.788 0.205 . 832 . 74 LEU CB C 42.462 0.123 . 833 . 74 LEU CD1 C 23.216 0.068 . 834 . 74 LEU CD2 C 27.088 0.127 . 835 . 74 LEU CG C 26.555 0.067 . 836 . 74 LEU HA H 4.222 0.015 . 837 . 74 LEU HB2 H 1.870 0.015 . 838 . 74 LEU HB3 H 2.475 0.006 . 839 . 74 LEU HG H 2.342 0.044 . 840 . 74 LEU H H 8.575 0.012 . 841 . 74 LEU N N 119.054 0.107 . 842 . 74 LEU HD1 H 1.241 0.004 . 843 . 74 LEU HD2 H 1.234 0.016 . 844 . 75 ASN C C 174.674 0.050 . 845 . 75 ASN CA C 54.691 0.193 . 846 . 75 ASN CB C 41.568 0.195 . 847 . 75 ASN HA H 5.168 0.016 . 848 . 75 ASN HB2 H 3.088 0.009 . 849 . 75 ASN HB3 H 3.236 0.011 . 850 . 75 ASN HD21 H 7.754 0.007 . 851 . 75 ASN HD22 H 8.033 0.002 . 852 . 75 ASN H H 8.087 0.014 . 853 . 75 ASN N N 116.274 0.089 . 854 . 75 ASN ND2 N 117.237 0.149 . 855 . 76 ALA C C 177.187 0.044 . 856 . 76 ALA CA C 53.176 0.187 . 857 . 76 ALA CB C 18.995 0.237 . 858 . 76 ALA HA H 4.600 0.014 . 859 . 76 ALA H H 8.201 0.014 . 860 . 76 ALA N N 122.768 0.088 . 861 . 76 ALA HB H 1.755 0.011 . 862 . 77 GLY C C 173.372 0.000 . 863 . 77 GLY CA C 45.514 0.208 . 864 . 77 GLY H H 8.640 0.007 . 865 . 77 GLY N N 106.477 0.087 . 866 . 77 GLY HA2 H 4.160 0.013 . 867 . 78 GLN C C 180.276 0.000 . 868 . 78 GLN CA C 57.191 0.107 . 869 . 78 GLN CB C 31.099 0.182 . 870 . 78 GLN CD C 181.186 0.014 . 871 . 78 GLN CG C 34.639 0.191 . 872 . 78 GLN HA H 4.470 0.016 . 873 . 78 GLN HB2 H 2.220 0.014 . 874 . 78 GLN HB3 H 2.420 0.015 . 875 . 78 GLN HE21 H 6.976 0.006 . 876 . 78 GLN HE22 H 7.768 0.008 . 877 . 78 GLN H H 7.899 0.014 . 878 . 78 GLN N N 123.985 0.094 . 879 . 78 GLN NE2 N 111.174 0.246 . 880 . 78 GLN HG2 H 2.574 0.020 . stop_ save_