data_19987 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Characterization and structure of the MIT1 domain of a chitin synthase from the Oomycete Saprolegnia monoica ; _BMRB_accession_number 19987 _BMRB_flat_file_name bmr19987.str _Entry_type original _Submission_date 2014-05-27 _Accession_date 2014-05-27 _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 Bulone Vincent . . 2 Szpryngiel Scarlett . . 3 Brown Christian . . 4 Ye Weihua . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 406 "13C chemical shifts" 278 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-26 original BMRB . stop_ _Original_release_date 2015-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization and structure of the MIT domains of two chitin synthases from the Oomycete Saprolegnia monoica ; _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 Bulone Vincent . . 2 Maler Lena . . 3 Brown Christian . . 4 Szpryngiel Scarlett . . 5 KUANG Guanglin . . 6 SRIVASTAVA Vaibhav . . 7 Ye Weihua . . 8 Tu Yaoquan . . stop_ _Journal_abbreviation 'Biochem. J.' _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 'MIT1 domain of a chitin synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SmChs MIT1' $SmChs_MIT1 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_SmChs_MIT1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SmChs_MIT1 _Molecular_mass 8527.742 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MGTIDDAFRAIERAIQAENE GRYREALKHFLDGGEMIVTA AEKEASQKVRNLLLHKGKEV LEWAEHLAEWILEH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 THR 4 4 ILE 5 5 ASP 6 6 ASP 7 7 ALA 8 8 PHE 9 9 ARG 10 10 ALA 11 11 ILE 12 12 GLU 13 13 ARG 14 14 ALA 15 15 ILE 16 16 GLN 17 17 ALA 18 18 GLU 19 19 ASN 20 20 GLU 21 21 GLY 22 22 ARG 23 23 TYR 24 24 ARG 25 25 GLU 26 26 ALA 27 27 LEU 28 28 LYS 29 29 HIS 30 30 PHE 31 31 LEU 32 32 ASP 33 33 GLY 34 34 GLY 35 35 GLU 36 36 MET 37 37 ILE 38 38 VAL 39 39 THR 40 40 ALA 41 41 ALA 42 42 GLU 43 43 LYS 44 44 GLU 45 45 ALA 46 46 SER 47 47 GLN 48 48 LYS 49 49 VAL 50 50 ARG 51 51 ASN 52 52 LEU 53 53 LEU 54 54 LEU 55 55 HIS 56 56 LYS 57 57 GLY 58 58 LYS 59 59 GLU 60 60 VAL 61 61 LEU 62 62 GLU 63 63 TRP 64 64 ALA 65 65 GLU 66 66 HIS 67 67 LEU 68 68 ALA 69 69 GLU 70 70 TRP 71 71 ILE 72 72 LEU 73 73 GLU 74 74 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 2MPK "Characterization And Structure Of The Mit1 Domain Of A Chitin Synthase From The Oomycete Saprolegnia Monoica" 100.00 74 100.00 100.00 6.80e-44 GB ADE62520 "chitin synthase 1 [Saprolegnia monoica]" 93.24 910 100.00 100.00 4.47e-39 GB EQC35650 "hypothetical protein SDRG_06934 [Saprolegnia diclina VS20]" 93.24 964 98.55 100.00 1.78e-38 GB KDO24422 "hypothetical protein SPRG_09812 [Saprolegnia parasitica CBS 223.65]" 93.24 891 98.55 100.00 2.01e-38 REF XP_008610967 "hypothetical protein SDRG_06934 [Saprolegnia diclina VS20]" 93.24 964 98.55 100.00 1.78e-38 REF XP_012204852 "hypothetical protein SPRG_09812 [Saprolegnia parasitica CBS 223.65]" 93.24 891 98.55 100.00 2.01e-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 $SmChs_MIT1 oomycetes 37553 Eukaryota . Saprolegnia monoica stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SmChs_MIT1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-28a(+) 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 $SmChs_MIT1 . mM 0.3 1.0 '[U-100% 13C; U-100% 15N]' D2O 10 % . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'triple-resonance probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'cryogenically cooled probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'cryogenically cooled probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0.251449530 internal indirect . . . 1 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 0.101329118 internal indirect . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SmChs MIT1' _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 2 2 GLY H H 8.43 0.04 1 2 2 2 GLY HA2 H 3.903 0.02 2 3 2 2 GLY HA3 H 3.94 0.02 2 4 2 2 GLY C C 173.309 0.08 1 5 2 2 GLY CA C 43.45 0.08 1 6 2 2 GLY N N 115.116 0.1 1 7 3 3 THR H H 8.872 0.04 1 8 3 3 THR HA H 4.439 0.04 1 9 3 3 THR HG2 H 1.199 0.02 1 10 3 3 THR C C 178.4 0.08 1 11 3 3 THR CA C 61.723 0.08 1 12 3 3 THR CB C 71.3 0.08 1 13 3 3 THR CG2 C 21.78 0.08 1 14 3 3 THR N N 115.748 0.1 1 15 4 4 ILE H H 8.712 0.04 1 16 4 4 ILE HA H 3.543 0.04 1 17 4 4 ILE HB H 1.7 0.04 1 18 4 4 ILE HG12 H 0.84 0.02 2 19 4 4 ILE HG13 H 1.51 0.02 2 20 4 4 ILE HG2 H 0.66 0.02 1 21 4 4 ILE HD1 H 0.84 0.02 1 22 4 4 ILE C C 178.9 0.08 1 23 4 4 ILE CA C 65.45 0.08 1 24 4 4 ILE CB C 37.697 0.08 1 25 4 4 ILE CG1 C 29.804 0.08 1 26 4 4 ILE CG2 C 17.6 0.08 1 27 4 4 ILE CD1 C 13.4 0.08 1 28 4 4 ILE N N 125.134 0.1 1 29 5 5 ASP H H 7.846 0.04 1 30 5 5 ASP HA H 4.38 0.04 1 31 5 5 ASP HB2 H 2.5 0.04 2 32 5 5 ASP C C 181.2 0.08 1 33 5 5 ASP CA C 57.05 0.08 1 34 5 5 ASP CB C 40.744 0.08 1 35 5 5 ASP N N 121.439 0.1 1 36 6 6 ASP H H 7.823 0.04 1 37 6 6 ASP HA H 4.24 0.04 1 38 6 6 ASP HB2 H 2.611 0.02 2 39 6 6 ASP HB3 H 2.746 0.02 2 40 6 6 ASP C C 181.744 0.08 1 41 6 6 ASP CA C 57.32 0.08 1 42 6 6 ASP CB C 40.536 0.08 1 43 6 6 ASP N N 121.7 0.1 1 44 7 7 ALA H H 7.575 0.04 1 45 7 7 ALA HA H 3.996 0.04 1 46 7 7 ALA HB H 1.273 0.04 1 47 7 7 ALA C C 181.688 0.08 1 48 7 7 ALA CA C 55.257 0.08 1 49 7 7 ALA CB C 18.2 0.08 1 50 7 7 ALA N N 126.407 0.1 1 51 8 8 PHE H H 8.276 0.04 1 52 8 8 PHE HA H 4.11 0.04 1 53 8 8 PHE HB2 H 3.14 0.02 2 54 8 8 PHE HB3 H 3.21 0.02 2 55 8 8 PHE HE1 H 7.115 0.02 3 56 8 8 PHE HE2 H 7.115 0.02 3 57 8 8 PHE C C 180.421 0.08 1 58 8 8 PHE CA C 60.451 0.08 1 59 8 8 PHE CB C 38.8 0.08 1 60 8 8 PHE N N 119.897 0.1 1 61 9 9 ARG H H 8.09 0.04 1 62 9 9 ARG HA H 3.932 0.04 1 63 9 9 ARG HB2 H 1.881 0.02 2 64 9 9 ARG HB3 H 1.783 0.02 2 65 9 9 ARG HG2 H 1.63 0.02 2 66 9 9 ARG HG3 H 1.77 0.02 2 67 9 9 ARG HD2 H 3.116 0.02 2 68 9 9 ARG HD3 H 3.194 0.02 2 69 9 9 ARG C C 181.674 0.08 1 70 9 9 ARG CA C 59.344 0.08 1 71 9 9 ARG CB C 30.278 0.08 1 72 9 9 ARG CD C 43.5 0.08 1 73 9 9 ARG N N 119.481 0.1 1 74 10 10 ALA H H 7.88 0.04 1 75 10 10 ALA HA H 4 0.04 1 76 10 10 ALA HB H 1.444 0.04 1 77 10 10 ALA CA C 55.191 0.08 1 78 10 10 ALA CB C 18.9 0.08 1 79 10 10 ALA N N 124.458 0.1 1 80 11 11 ILE H H 8.295 0.04 1 81 11 11 ILE HA H 3.52 0.04 1 82 11 11 ILE HB H 1.814 0.04 1 83 11 11 ILE HG12 H 0.6 0.02 2 84 11 11 ILE HG13 H 1.83 0.02 2 85 11 11 ILE HG2 H 0.9 0.02 1 86 11 11 ILE HD1 H 0.94 0.02 1 87 11 11 ILE CA C 65.682 0.08 1 88 11 11 ILE CB C 37.9 0.08 1 89 11 11 ILE CG1 C 29.31 0.08 1 90 11 11 ILE CG2 C 19.4 0.08 1 91 11 11 ILE CD1 C 15.24 0.08 1 92 11 11 ILE N N 122.084 0.1 1 93 12 12 GLU H H 8.3 0.04 1 94 12 12 GLU HA H 3.81 0.04 1 95 12 12 GLU HB2 H 2.06 0.02 2 96 12 12 GLU HB3 H 1.89 0.02 2 97 12 12 GLU HG2 H 2.08 0.02 2 98 12 12 GLU HG3 H 2.354 0.02 2 99 12 12 GLU C C 181.568 0.08 1 100 12 12 GLU CA C 59.845 0.08 1 101 12 12 GLU CB C 28.51 0.08 1 102 12 12 GLU CG C 35 0.08 1 103 12 12 GLU N N 121.897 0.1 1 104 13 13 ARG H H 7.91 0.04 1 105 13 13 ARG HA H 3.963 0.04 1 106 13 13 ARG HB2 H 1.88 0.02 2 107 13 13 ARG HB3 H 1.78 0.02 2 108 13 13 ARG HG2 H 1.67 0.02 2 109 13 13 ARG HG3 H 1.47 0.02 2 110 13 13 ARG HD2 H 3.13 0.02 2 111 13 13 ARG HD3 H 3.13 0.02 2 112 13 13 ARG CA C 59.397 0.08 1 113 13 13 ARG CB C 30.272 0.08 1 114 13 13 ARG CG C 27.81 0.08 1 115 13 13 ARG CD C 43.49 0.08 1 116 13 13 ARG N N 121.3 0.1 1 117 14 14 ALA H H 7.66 0.04 1 118 14 14 ALA HA H 4.01 0.04 1 119 14 14 ALA HB H 1.442 0.04 1 120 14 14 ALA CA C 55.2 0.08 1 121 14 14 ALA CB C 18.9 0.08 1 122 14 14 ALA N N 125.443 0.1 1 123 15 15 ILE H H 8.317 0.04 1 124 15 15 ILE HA H 3.38 0.04 1 125 15 15 ILE HB H 1.86 0.04 1 126 15 15 ILE HG12 H 1.76 0.02 2 127 15 15 ILE HG13 H 0.91 0.02 2 128 15 15 ILE HG2 H 0.77 0.02 1 129 15 15 ILE HD1 H 0.66 0.02 1 130 15 15 ILE CA C 66.151 0.08 1 131 15 15 ILE CB C 38.34 0.08 1 132 15 15 ILE CG1 C 31.18 0.08 1 133 15 15 ILE CG2 C 17.05 0.08 1 134 15 15 ILE CD1 C 15.13 0.08 1 135 15 15 ILE N N 120.9 0.1 1 136 16 16 GLN H H 7.61 0.04 1 137 16 16 GLN HA H 3.94 0.04 1 138 16 16 GLN HB2 H 2.03 0.02 2 139 16 16 GLN HB3 H 2.03 0.02 2 140 16 16 GLN HG2 H 2.34 0.02 2 141 16 16 GLN HG3 H 2.42 0.02 2 142 16 16 GLN C C 178.789 0.08 1 143 16 16 GLN CA C 57.8 0.08 1 144 16 16 GLN CB C 28.2 0.08 1 145 16 16 GLN CG C 33.85 0.08 1 146 16 16 GLN N N 118.3 0.1 1 147 17 17 ALA H H 7.43 0.04 1 148 17 17 ALA HA H 4.12 0.04 1 149 17 17 ALA HB H 1.299 0.04 1 150 17 17 ALA C C 180.552 0.08 1 151 17 17 ALA CA C 53 0.08 1 152 17 17 ALA CB C 19.1 0.08 1 153 17 17 ALA N N 122.8 0.1 1 154 18 18 GLU H H 7.61 0.04 1 155 18 18 GLU HA H 4.2 0.04 1 156 18 18 GLU HB2 H 2.08 0.02 2 157 18 18 GLU HB3 H 1.98 0.02 2 158 18 18 GLU HG2 H 2.23 0.02 2 159 18 18 GLU HG3 H 2.23 0.02 2 160 18 18 GLU C C 178.396 0.08 1 161 18 18 GLU CA C 55.91 0.08 1 162 18 18 GLU CB C 30 0.08 1 163 18 18 GLU CG C 35.9 0.08 1 164 18 18 GLU N N 122.5 0.1 1 165 19 19 ASN H H 8.171 0.04 1 166 19 19 ASN HA H 4.523 0.04 1 167 19 19 ASN HB2 H 2.686 0.02 2 168 19 19 ASN HB3 H 2.809 0.02 2 169 19 19 ASN HD21 H 7.526 0.02 2 170 19 19 ASN HD22 H 6.88 0.02 2 171 19 19 ASN CA C 54.021 0.08 1 172 19 19 ASN CB C 39.14 0.08 1 173 19 19 ASN N N 122.706 0.1 1 174 20 20 GLU H H 8.66 0.04 1 175 20 20 GLU HA H 4.245 0.04 1 176 20 20 GLU HB2 H 1.94 0.02 2 177 20 20 GLU HB3 H 2.07 0.02 2 178 20 20 GLU HG2 H 2.24 0.02 2 179 20 20 GLU HG3 H 2.24 0.02 2 180 20 20 GLU CA C 56.88 0.08 1 181 20 20 GLU CB C 29.6 0.08 1 182 20 20 GLU CG C 35.35 0.08 1 183 20 20 GLU N N 122.771 0.1 1 184 21 21 GLY H H 8.44 0.04 1 185 21 21 GLY HA2 H 3.77 0.02 2 186 21 21 GLY HA3 H 4.3 0.02 2 187 21 21 GLY CA C 45.9 0.08 1 188 21 21 GLY N N 114.594 0.1 1 189 22 22 ARG H H 8.63 0.04 1 190 22 22 ARG HA H 4 0.04 1 191 22 22 ARG HB2 H 1.5 0.02 2 192 22 22 ARG HB3 H 1.5 0.02 2 193 22 22 ARG HG2 H 1.48 0.02 2 194 22 22 ARG HG3 H 1.48 0.02 2 195 22 22 ARG HD2 H 3.1 0.02 2 196 22 22 ARG HD3 H 3.1 0.02 2 197 22 22 ARG CA C 59.26 0.08 1 198 22 22 ARG CB C 30.4 0.08 1 199 22 22 ARG CG C 28.05 0.08 1 200 22 22 ARG CD C 43.12 0.08 1 201 22 22 ARG N N 121.2 0.04 1 202 23 23 TYR H H 7.63 0.04 1 203 23 23 TYR HA H 4.2 0.04 1 204 23 23 TYR HB2 H 2.9 0.02 2 205 23 23 TYR HB3 H 3 0.02 2 206 23 23 TYR HD1 H 7 0.02 3 207 23 23 TYR HD2 H 7 0.02 3 208 23 23 TYR HE1 H 6.77 0.02 3 209 23 23 TYR HE2 H 6.77 0.02 3 210 23 23 TYR C C 180 0.08 1 211 23 23 TYR CA C 61.5 0.08 1 212 23 23 TYR CB C 37.725 0.08 1 213 23 23 TYR N N 118.4 0.1 1 214 24 24 ARG H H 8.115 0.04 1 215 24 24 ARG HA H 3.7 0.04 1 216 24 24 ARG HB2 H 1.96 0.02 2 217 24 24 ARG HB3 H 1.88 0.02 2 218 24 24 ARG HG2 H 1.55 0.02 2 219 24 24 ARG HG3 H 1.55 0.02 2 220 24 24 ARG HD2 H 3.12 0.02 2 221 24 24 ARG HD3 H 3.12 0.02 2 222 24 24 ARG C C 180.296 0.08 1 223 24 24 ARG CA C 60.719 0.08 1 224 24 24 ARG CB C 30.74 0.08 1 225 24 24 ARG CG C 27.9 0.08 1 226 24 24 ARG CD C 43.7 0.08 1 227 24 24 ARG N N 122.775 0.1 1 228 25 25 GLU H H 8.129 0.04 1 229 25 25 GLU HA H 3.838 0.04 1 230 25 25 GLU HB2 H 2.091 0.02 2 231 25 25 GLU HB3 H 1.938 0.02 2 232 25 25 GLU HG2 H 2.28 0.02 2 233 25 25 GLU HG3 H 2.34 0.02 2 234 25 25 GLU C C 181.79 0.08 1 235 25 25 GLU CA C 58.901 0.08 1 236 25 25 GLU CB C 29.415 0.08 1 237 25 25 GLU CG C 35.9 0.08 1 238 25 25 GLU N N 118.953 0.1 1 239 26 26 ALA H H 8.322 0.04 1 240 26 26 ALA HA H 3.897 0.04 1 241 26 26 ALA HB H 1.56 0.04 1 242 26 26 ALA C C 180.8 0.08 1 243 26 26 ALA CA C 56.069 0.08 1 244 26 26 ALA CB C 18.315 0.08 1 245 26 26 ALA N N 125.639 0.1 1 246 27 27 LEU H H 8 0.04 1 247 27 27 LEU HA H 4.08 0.04 1 248 27 27 LEU HB2 H 2.053 0.02 2 249 27 27 LEU HB3 H 1.234 0.02 2 250 27 27 LEU HG H 2 0.04 1 251 27 27 LEU HD1 H 0.91 0.02 2 252 27 27 LEU HD2 H 0.8 0.02 2 253 27 27 LEU CA C 58.3 0.08 1 254 27 27 LEU CB C 42.3 0.08 1 255 27 27 LEU CG C 26.78 0.08 1 256 27 27 LEU CD1 C 22.85 0.08 2 257 27 27 LEU CD2 C 25.6 0.08 2 258 27 27 LEU N N 117.6 0.1 1 259 28 28 LYS H H 7.971 0.04 1 260 28 28 LYS HA H 3.779 0.04 1 261 28 28 LYS HB2 H 1.82 0.02 2 262 28 28 LYS HB3 H 1.578 0.02 2 263 28 28 LYS HG2 H 1.32 0.02 2 264 28 28 LYS HG3 H 1.32 0.02 2 265 28 28 LYS HD2 H 1.4 0.02 2 266 28 28 LYS HD3 H 1.4 0.02 2 267 28 28 LYS HE2 H 2.79 0.02 2 268 28 28 LYS HE3 H 2.86 0.02 2 269 28 28 LYS C C 179.4 0.08 1 270 28 28 LYS CA C 58.297 0.08 1 271 28 28 LYS CB C 32.2 0.08 1 272 28 28 LYS CG C 25.05 0.08 1 273 28 28 LYS CD C 28.9 0.08 1 274 28 28 LYS CE C 42.1 0.08 1 275 28 28 LYS N N 121.2 0.1 1 276 29 29 HIS H H 7.67 0.04 1 277 29 29 HIS HA H 4.55 0.04 1 278 29 29 HIS HB2 H 3.163 0.02 2 279 29 29 HIS HB3 H 2.928 0.02 2 280 29 29 HIS HD2 H 7.16 0.04 1 281 29 29 HIS C C 178.209 0.08 1 282 29 29 HIS CA C 55.4 0.08 1 283 29 29 HIS N N 119.923 0.1 1 284 30 30 PHE H H 7.906 0.04 1 285 30 30 PHE HA H 4.532 0.04 1 286 30 30 PHE HB2 H 3.16 0.02 2 287 30 30 PHE HB3 H 3.24 0.02 2 288 30 30 PHE HD1 H 7.28 0.02 3 289 30 30 PHE HD2 H 7.28 0.02 3 290 30 30 PHE HE1 H 7.19 0.02 3 291 30 30 PHE HE2 H 7.19 0.02 3 292 30 30 PHE C C 180.101 0.08 1 293 30 30 PHE CA C 60.962 0.08 1 294 30 30 PHE CB C 38.315 0.08 1 295 30 30 PHE N N 120.6 0.1 1 296 31 31 LEU H H 8.428 0.04 1 297 31 31 LEU HA H 3.964 0.04 1 298 31 31 LEU HB2 H 1.49 0.02 2 299 31 31 LEU HB3 H 1.882 0.02 2 300 31 31 LEU HD1 H 0.78 0.02 2 301 31 31 LEU HD2 H 0.7 0.02 2 302 31 31 LEU C C 180.185 0.08 1 303 31 31 LEU CA C 58.458 0.08 1 304 31 31 LEU CB C 42.216 0.08 1 305 31 31 LEU CG C 26.7 0.08 1 306 31 31 LEU CD1 C 24.7 0.08 2 307 31 31 LEU CD2 C 26.1 0.08 2 308 31 31 LEU N N 123.705 0.1 1 309 32 32 ASP H H 8.6 0.04 1 310 32 32 ASP HA H 4.123 0.04 1 311 32 32 ASP HB2 H 1.71 0.02 2 312 32 32 ASP HB3 H 1.71 0.02 2 313 32 32 ASP C C 182.699 0.08 1 314 32 32 ASP CA C 56.8 0.08 1 315 32 32 ASP CB C 38.5 0.08 1 316 32 32 ASP N N 121.2 0.1 1 317 33 33 GLY H H 8.59 0.04 1 318 33 33 GLY HA2 H 3.493 0.02 2 319 33 33 GLY HA3 H 3.165 0.02 2 320 33 33 GLY C C 178.2 0.08 1 321 33 33 GLY CA C 48.092 0.08 1 322 33 33 GLY N N 109.8 0.1 1 323 34 34 GLY H H 8.891 0.04 1 324 34 34 GLY HA2 H 3.902 0.02 2 325 34 34 GLY HA3 H 3.801 0.02 2 326 34 34 GLY C C 177.497 0.08 1 327 34 34 GLY CA C 47.9 0.08 1 328 34 34 GLY N N 113.215 0.1 1 329 35 35 GLU H H 8.92 0.04 1 330 35 35 GLU HA H 4.129 0.04 1 331 35 35 GLU HB2 H 2.16 0.02 2 332 35 35 GLU HB3 H 2.08 0.02 2 333 35 35 GLU HG2 H 2.35 0.02 2 334 35 35 GLU HG3 H 2.2 0.02 2 335 35 35 GLU C C 181.687 0.08 1 336 35 35 GLU CA C 59.458 0.08 1 337 35 35 GLU CB C 28.4 0.08 1 338 35 35 GLU CG C 34 0.08 1 339 35 35 GLU N N 123.4 0.1 1 340 36 36 MET H H 8.098 0.04 1 341 36 36 MET HA H 4.127 0.04 1 342 36 36 MET HB2 H 2.35 0.02 2 343 36 36 MET HB3 H 2.03 0.02 2 344 36 36 MET HG2 H 2.83 0.02 2 345 36 36 MET HG3 H 2.55 0.02 2 346 36 36 MET C C 181.05 0.08 1 347 36 36 MET CA C 59.399 0.08 1 348 36 36 MET CB C 33.2 0.08 1 349 36 36 MET CG C 33.943 0.08 1 350 36 36 MET N N 121.995 0.1 1 351 37 37 ILE H H 7.984 0.04 1 352 37 37 ILE HA H 3.889 0.04 1 353 37 37 ILE HB H 2.38 0.04 1 354 37 37 ILE HG12 H 1.95 0.02 2 355 37 37 ILE HG13 H 1.75 0.02 2 356 37 37 ILE HG2 H 1.02 0.04 1 357 37 37 ILE HD1 H 1 0.02 1 358 37 37 ILE C C 179.434 0.08 1 359 37 37 ILE CA C 63.177 0.08 1 360 37 37 ILE CB C 36.411 0.08 1 361 37 37 ILE CG1 C 27.9 0.08 1 362 37 37 ILE CG2 C 18.5 0.08 1 363 37 37 ILE CD1 C 11.2 0.08 1 364 37 37 ILE N N 121.6 0.1 1 365 38 38 VAL H H 7.98 0.04 1 366 38 38 VAL HA H 3.569 0.04 1 367 38 38 VAL HB H 2.282 0.04 1 368 38 38 VAL HG1 H 1.082 0.02 2 369 38 38 VAL HG2 H 0.94 0.02 2 370 38 38 VAL C C 180.416 0.08 1 371 38 38 VAL CA C 67.302 0.08 1 372 38 38 VAL CB C 31.6 0.08 1 373 38 38 VAL CG1 C 22.6 0.08 2 374 38 38 VAL CG2 C 21.23 0.08 2 375 38 38 VAL N N 121.9 0.1 1 376 39 39 THR H H 8.34 0.04 1 377 39 39 THR HA H 3.894 0.04 1 378 39 39 THR HB H 4.103 0.04 1 379 39 39 THR HG2 H 1.14 0.04 1 380 39 39 THR C C 179.461 0.08 1 381 39 39 THR CA C 66.393 0.08 1 382 39 39 THR CB C 69.3 0.08 1 383 39 39 THR CG2 C 21.795 0.08 1 384 39 39 THR N N 117.704 0.1 1 385 40 40 ALA H H 8.14 0.04 1 386 40 40 ALA HA H 3.863 0.04 1 387 40 40 ALA HB H 1.16 0.04 1 388 40 40 ALA C C 183.3 0.08 1 389 40 40 ALA CA C 55.162 0.08 1 390 40 40 ALA CB C 18.001 0.08 1 391 40 40 ALA N N 126.4 0.1 1 392 41 41 ALA H H 8.49 0.04 1 393 41 41 ALA HA H 3.96 0.04 1 394 41 41 ALA HB H 1.61 0.04 1 395 41 41 ALA C C 181.903 0.08 1 396 41 41 ALA CA C 55.304 0.08 1 397 41 41 ALA CB C 19.022 0.08 1 398 41 41 ALA N N 123.8 0.1 1 399 42 42 GLU H H 7.507 0.04 1 400 42 42 GLU HA H 3.963 0.04 1 401 42 42 GLU HB2 H 2.13 0.02 2 402 42 42 GLU HB3 H 2.05 0.02 2 403 42 42 GLU HG2 H 2.6 0.02 2 404 42 42 GLU HG3 H 2.42 0.02 2 405 42 42 GLU C C 180.24 0.08 1 406 42 42 GLU CA C 58.1 0.08 1 407 42 42 GLU CB C 29 0.08 1 408 42 42 GLU CG C 34.9 0.08 1 409 42 42 GLU N N 115.497 0.1 1 410 43 43 LYS H H 7.4 0.04 1 411 43 43 LYS HA H 4.298 0.04 1 412 43 43 LYS HB2 H 1.748 0.02 2 413 43 43 LYS HB3 H 2.04 0.02 2 414 43 43 LYS HG2 H 1.46 0.02 2 415 43 43 LYS HG3 H 1.46 0.02 2 416 43 43 LYS HD2 H 1.59 0.02 2 417 43 43 LYS HD3 H 1.59 0.02 2 418 43 43 LYS C C 179.5 0.08 1 419 43 43 LYS CA C 55.203 0.08 1 420 43 43 LYS CB C 32.63 0.08 1 421 43 43 LYS CG C 24.7 0.08 1 422 43 43 LYS CD C 28.5 0.08 1 423 43 43 LYS CE C 42.184 0.08 1 424 43 43 LYS N N 118.3 0.1 1 425 44 44 GLU H H 7.46 0.04 1 426 44 44 GLU HA H 4.19 0.04 1 427 44 44 GLU HB2 H 2.14 0.02 2 428 44 44 GLU HB3 H 2.01 0.02 2 429 44 44 GLU HG2 H 2.3 0.02 2 430 44 44 GLU HG3 H 2.61 0.02 2 431 44 44 GLU C C 178.824 0.08 1 432 44 44 GLU CA C 56.47 0.08 1 433 44 44 GLU CG C 36.03 0.08 1 434 44 44 GLU N N 124.1 0.1 1 435 45 45 ALA H H 8.501 0.04 1 436 45 45 ALA HA H 4.107 0.04 1 437 45 45 ALA HB H 1.42 0.04 1 438 45 45 ALA CA C 54.171 0.08 1 439 45 45 ALA CB C 19.5 0.08 1 440 45 45 ALA N N 129.098 0.1 1 441 46 46 SER H H 8.56 0.04 1 442 46 46 SER HA H 4.61 0.04 1 443 46 46 SER HB2 H 4 0.04 2 444 46 46 SER HB3 H 4 0.04 2 445 46 46 SER CA C 56.3 0.08 1 446 46 46 SER CB C 63.29 0.08 1 447 46 46 SER N N 115.5 0.1 1 448 47 47 GLN H H 9.158 0.04 1 449 47 47 GLN HA H 3.8 0.04 1 450 47 47 GLN HB2 H 2.14 0.02 2 451 47 47 GLN HB3 H 2.05 0.02 2 452 47 47 GLN HG2 H 2.365 0.02 2 453 47 47 GLN HG3 H 2.365 0.02 2 454 47 47 GLN CA C 59.36 0.08 1 455 47 47 GLN CB C 28.203 0.08 1 456 47 47 GLN CG C 33.7 0.08 1 457 47 47 GLN N N 133.5 0.1 1 458 48 48 LYS H H 8.15 0.04 1 459 48 48 LYS HA H 4.022 0.04 1 460 48 48 LYS HB2 H 1.809 0.02 2 461 48 48 LYS HB3 H 1.71 0.02 2 462 48 48 LYS HG2 H 1.5 0.02 2 463 48 48 LYS HG3 H 1.35 0.02 2 464 48 48 LYS HD2 H 1.6 0.02 2 465 48 48 LYS HD3 H 1.6 0.02 2 466 48 48 LYS HE2 H 2.96 0.02 2 467 48 48 LYS HE3 H 2.96 0.02 2 468 48 48 LYS C C 181.969 0.08 1 469 48 48 LYS CA C 59.53 0.08 1 470 48 48 LYS CB C 32.604 0.08 1 471 48 48 LYS CG C 25.26 0.08 1 472 48 48 LYS CD C 29 0.08 1 473 48 48 LYS CE C 42.1 0.08 1 474 48 48 LYS N N 121.01 0.1 1 475 49 49 VAL H H 7.258 0.04 1 476 49 49 VAL HA H 3.59 0.04 1 477 49 49 VAL HB H 2.159 0.04 1 478 49 49 VAL HG1 H 1.12 0.02 2 479 49 49 VAL HG2 H 1 0.02 2 480 49 49 VAL C C 179.395 0.08 1 481 49 49 VAL CA C 66.263 0.08 1 482 49 49 VAL CB C 32.09 0.08 1 483 49 49 VAL CG1 C 22.7 0.08 2 484 49 49 VAL CG2 C 22 0.08 2 485 49 49 VAL N N 123.8 0.1 1 486 50 50 ARG H H 8.489 0.04 1 487 50 50 ARG HA H 3.8 0.04 1 488 50 50 ARG HB2 H 1.779 0.02 2 489 50 50 ARG HB3 H 1.94 0.02 2 490 50 50 ARG HG2 H 1.45 0.02 2 491 50 50 ARG HG3 H 1.67 0.02 2 492 50 50 ARG HD2 H 3.21 0.02 2 493 50 50 ARG HD3 H 3.21 0.02 2 494 50 50 ARG C C 180.319 0.08 1 495 50 50 ARG CA C 60.425 0.08 1 496 50 50 ARG CB C 30.751 0.08 1 497 50 50 ARG CG C 26.62 0.08 1 498 50 50 ARG CD C 44.12 0.08 1 499 50 50 ARG N N 123.299 0.1 1 500 51 51 ASN H H 8.283 0.04 1 501 51 51 ASN HA H 4.33 0.04 1 502 51 51 ASN HB2 H 2.64 0.02 2 503 51 51 ASN HB3 H 2.814 0.02 2 504 51 51 ASN C C 180.704 0.08 1 505 51 51 ASN CA C 56.151 0.08 1 506 51 51 ASN CB C 37.903 0.08 1 507 51 51 ASN N N 117.4 0.1 1 508 52 52 LEU H H 7.55 0.04 1 509 52 52 LEU HA H 4.04 0.04 1 510 52 52 LEU HB2 H 1.52 0.02 2 511 52 52 LEU HB3 H 1.64 0.02 2 512 52 52 LEU HG H 1.21 0.04 1 513 52 52 LEU HD1 H 0.16 0.02 2 514 52 52 LEU HD2 H 0.44 0.02 2 515 52 52 LEU C C 181.214 0.08 1 516 52 52 LEU CA C 58.258 0.08 1 517 52 52 LEU CB C 41.7 0.08 1 518 52 52 LEU CG C 26.99 0.08 1 519 52 52 LEU CD1 C 23.62 0.08 2 520 52 52 LEU CD2 C 24.28 0.08 2 521 52 52 LEU N N 125.806 0.1 1 522 53 53 LEU H H 8.36 0.04 1 523 53 53 LEU HA H 3.674 0.04 1 524 53 53 LEU HB2 H 1.26 0.02 2 525 53 53 LEU HB3 H 1.84 0.02 2 526 53 53 LEU HG H 0.86 0.04 1 527 53 53 LEU HD1 H 1 0.02 2 528 53 53 LEU HD2 H 0.4 0.02 2 529 53 53 LEU C C 181.637 0.08 1 530 53 53 LEU CA C 57.989 0.08 1 531 53 53 LEU CB C 42.63 0.08 1 532 53 53 LEU CG C 26.7 0.08 1 533 53 53 LEU CD1 C 21.89 0.08 2 534 53 53 LEU CD2 C 21.89 0.08 2 535 53 53 LEU N N 122.7 0.1 1 536 54 54 LEU H H 8.605 0.04 1 537 54 54 LEU HA H 3.94 0.04 1 538 54 54 LEU HB2 H 1.85 0.02 2 539 54 54 LEU HB3 H 1.42 0.02 2 540 54 54 LEU HG H 1.74 0.04 1 541 54 54 LEU HD1 H 0.86 0.02 2 542 54 54 LEU HD2 H 0.9 0.02 2 543 54 54 LEU C C 182.157 0.08 1 544 54 54 LEU CA C 58.4 0.08 1 545 54 54 LEU CB C 41.64 0.08 1 546 54 54 LEU CG C 26.9 0.08 1 547 54 54 LEU CD1 C 25.03 0.08 2 548 54 54 LEU CD2 C 24.04 0.08 2 549 54 54 LEU N N 123 0.1 1 550 55 55 HIS H H 7.785 0.04 1 551 55 55 HIS HA H 4.196 0.04 1 552 55 55 HIS HB2 H 3.418 0.02 2 553 55 55 HIS HB3 H 3.315 0.02 2 554 55 55 HIS HD2 H 7.16 0.04 1 555 55 55 HIS HE1 H 8 0.04 1 556 55 55 HIS C C 180.151 0.08 1 557 55 55 HIS CA C 59.663 0.08 1 558 55 55 HIS CB C 27.6 0.08 1 559 55 55 HIS N N 120.612 0.1 1 560 56 56 LYS H H 8.33 0.04 1 561 56 56 LYS HA H 4.305 0.04 1 562 56 56 LYS HB2 H 1.733 0.02 2 563 56 56 LYS HB3 H 2.068 0.02 2 564 56 56 LYS HG2 H 1.51 0.02 2 565 56 56 LYS HG3 H 1.097 0.02 2 566 56 56 LYS C C 181.205 0.08 1 567 56 56 LYS CA C 58.238 0.08 1 568 56 56 LYS CB C 31.2 0.08 1 569 56 56 LYS CG C 24.51 0.08 1 570 56 56 LYS CD C 27.88 0.08 1 571 56 56 LYS CE C 41.623 0.08 1 572 56 56 LYS N N 122.107 0.1 1 573 57 57 GLY H H 8.868 0.04 1 574 57 57 GLY HA2 H 3.72 0.02 2 575 57 57 GLY HA3 H 3.518 0.02 2 576 57 57 GLY C C 176.4 0.08 1 577 57 57 GLY CA C 47.3 0.08 1 578 57 57 GLY N N 109.3 0.1 1 579 58 58 LYS H H 8.021 0.04 1 580 58 58 LYS HA H 3.655 0.04 1 581 58 58 LYS HB2 H 1.87 0.02 2 582 58 58 LYS HB3 H 1.69 0.02 2 583 58 58 LYS HG2 H 1.27 0.02 2 584 58 58 LYS HG3 H 1.16 0.02 2 585 58 58 LYS HD2 H 1.55 0.02 2 586 58 58 LYS HD3 H 1.55 0.02 2 587 58 58 LYS HE2 H 2.82 0.02 2 588 58 58 LYS HE3 H 2.82 0.02 2 589 58 58 LYS C C 180.159 0.08 1 590 58 58 LYS CA C 60.492 0.08 1 591 58 58 LYS CB C 32.33 0.08 1 592 58 58 LYS CG C 25.54 0.08 1 593 58 58 LYS CD C 29.61 0.08 1 594 58 58 LYS CE C 42.16 0.08 1 595 58 58 LYS N N 123.3 0.1 1 596 59 59 GLU H H 8.04 0.04 1 597 59 59 GLU HA H 3.88 0.04 1 598 59 59 GLU HB2 H 2.317 0.02 2 599 59 59 GLU HB3 H 1.96 0.02 2 600 59 59 GLU HG2 H 2.32 0.02 2 601 59 59 GLU HG3 H 2.12 0.02 2 602 59 59 GLU C C 182.277 0.08 1 603 59 59 GLU CA C 59.415 0.08 1 604 59 59 GLU CB C 29.907 0.08 1 605 59 59 GLU CG C 36.074 0.08 1 606 59 59 GLU N N 120.785 0.1 1 607 60 60 VAL H H 7.43 0.04 1 608 60 60 VAL HA H 3.632 0.04 1 609 60 60 VAL HB H 0.18 0.04 1 610 60 60 VAL HG1 H 0.86 0.02 2 611 60 60 VAL HG2 H -0.01 0.02 2 612 60 60 VAL C C 179.101 0.08 1 613 60 60 VAL CA C 63.873 0.08 1 614 60 60 VAL CB C 29.99 0.08 1 615 60 60 VAL CG1 C 22.03 0.08 2 616 60 60 VAL CG2 C 19.5 0.08 2 617 60 60 VAL N N 122.1 0.1 1 618 61 61 LEU H H 7.794 0.04 1 619 61 61 LEU HA H 4.01 0.04 1 620 61 61 LEU HB2 H 1.792 0.02 2 621 61 61 LEU HB3 H 1.06 0.02 2 622 61 61 LEU HG H 1.75 0.04 1 623 61 61 LEU HD1 H 0.56 0.02 2 624 61 61 LEU HD2 H 0.892 0.02 2 625 61 61 LEU C C 181.589 0.08 1 626 61 61 LEU CA C 58.074 0.08 1 627 61 61 LEU CB C 41.15 0.08 1 628 61 61 LEU CG C 27.18 0.08 1 629 61 61 LEU CD1 C 26.24 0.08 2 630 61 61 LEU CD2 C 23.39 0.08 2 631 61 61 LEU N N 126.812 0.1 1 632 62 62 GLU H H 8.472 0.04 1 633 62 62 GLU HA H 3.818 0.04 1 634 62 62 GLU HB2 H 1.973 0.02 2 635 62 62 GLU HB3 H 1.761 0.02 2 636 62 62 GLU HG2 H 2.34 0.02 2 637 62 62 GLU HG3 H 1.98 0.02 2 638 62 62 GLU CA C 59.75 0.08 1 639 62 62 GLU CB C 28.7 0.08 1 640 62 62 GLU CG C 37.2 0.08 1 641 62 62 GLU N N 122.3 0.1 1 642 63 63 TRP H H 7.96 0.04 1 643 63 63 TRP HA H 3.85 0.04 1 644 63 63 TRP HB2 H 2.97 0.02 2 645 63 63 TRP HB3 H 3.21 0.02 2 646 63 63 TRP HZ3 H 6.84 0.04 1 647 63 63 TRP HH2 H 7.06 0.04 1 648 63 63 TRP CA C 62.401 0.08 1 649 63 63 TRP CB C 28.312 0.08 1 650 63 63 TRP N N 124.3 0.1 1 651 64 64 ALA H H 8.988 0.04 1 652 64 64 ALA HA H 3.492 0.04 1 653 64 64 ALA HB H 1.47 0.04 1 654 64 64 ALA CA C 54.81 0.08 1 655 64 64 ALA CB C 17.58 0.08 1 656 64 64 ALA N N 126.1 0.1 1 657 65 65 GLU H H 8.57 0.04 1 658 65 65 GLU HA H 3.699 0.04 1 659 65 65 GLU HB2 H 1.95 0.02 2 660 65 65 GLU HB3 H 2.16 0.02 2 661 65 65 GLU HG2 H 1.99 0.02 2 662 65 65 GLU HG3 H 2.17 0.02 2 663 65 65 GLU CA C 59.51 0.08 1 664 65 65 GLU CB C 28.4 0.08 1 665 65 65 GLU CG C 33.6 0.08 1 666 65 65 GLU N N 124.2 0.1 1 667 66 66 HIS H H 7.75 0.04 1 668 66 66 HIS HA H 4.45 0.04 1 669 66 66 HIS HB2 H 3.06 0.02 2 670 66 66 HIS HB3 H 3.04 0.02 2 671 66 66 HIS HD2 H 7.19 0.04 1 672 66 66 HIS HE1 H 7.94 0.04 1 673 66 66 HIS CA C 57.877 0.08 1 674 66 66 HIS CB C 27.35 0.08 1 675 66 66 HIS N N 120 0.1 1 676 67 67 LEU H H 7.7 0.04 1 677 67 67 LEU HA H 3.864 0.04 1 678 67 67 LEU HB2 H 1.48 0.02 2 679 67 67 LEU HB3 H 0.29 0.02 2 680 67 67 LEU HG H 1.39 0.04 1 681 67 67 LEU HD1 H 0.72 0.02 2 682 67 67 LEU HD2 H 0.52 0.02 2 683 67 67 LEU C C 180.2 0.08 1 684 67 67 LEU CA C 57.939 0.08 1 685 67 67 LEU CB C 40.43 0.08 1 686 67 67 LEU CG C 26.57 0.08 1 687 67 67 LEU CD1 C 26.42 0.08 2 688 67 67 LEU CD2 C 22.36 0.08 2 689 67 67 LEU N N 126.6 0.1 1 690 68 68 ALA H H 8.734 0.04 1 691 68 68 ALA HA H 3.762 0.04 1 692 68 68 ALA HB H 1.41 0.04 1 693 68 68 ALA C C 181.4 0.08 1 694 68 68 ALA CA C 55.43 0.08 1 695 68 68 ALA CB C 18.01 0.08 1 696 68 68 ALA N N 124.6 0.1 1 697 69 69 GLU H H 7.92 0.04 1 698 69 69 GLU HA H 3.833 0.04 1 699 69 69 GLU HB2 H 2.16 0.02 2 700 69 69 GLU HB3 H 1.97 0.02 2 701 69 69 GLU HG2 H 2.44 0.02 2 702 69 69 GLU HG3 H 2.28 0.02 2 703 69 69 GLU C C 181.181 0.08 1 704 69 69 GLU CA C 59.27 0.08 1 705 69 69 GLU CB C 29.3 0.08 1 706 69 69 GLU CG C 35.3 0.08 1 707 69 69 GLU N N 119 0.1 1 708 70 70 TRP H H 7.773 0.04 1 709 70 70 TRP HA H 3.975 0.04 1 710 70 70 TRP HB2 H 3.18 0.02 2 711 70 70 TRP HB3 H 3.47 0.02 2 712 70 70 TRP HD1 H 7.17 0.04 1 713 70 70 TRP HH2 H 7.05 0.04 1 714 70 70 TRP C C 181.639 0.08 1 715 70 70 TRP CA C 62.791 0.08 1 716 70 70 TRP CB C 28.8 0.08 1 717 70 70 TRP N N 124.1 0.1 1 718 71 71 ILE H H 8.801 0.04 1 719 71 71 ILE HA H 2.998 0.04 1 720 71 71 ILE HB H 1.86 0.04 1 721 71 71 ILE HG12 H 0.75 0.02 2 722 71 71 ILE HG13 H 1.923 0.02 2 723 71 71 ILE HG2 H 0.52 0.02 1 724 71 71 ILE HD1 H 0.65 0.02 1 725 71 71 ILE C C 180.222 0.08 1 726 71 71 ILE CA C 65.591 0.08 1 727 71 71 ILE CB C 37.852 0.08 1 728 71 71 ILE CG1 C 29.24 0.08 1 729 71 71 ILE CG2 C 16.88 0.08 1 730 71 71 ILE CD1 C 14.12 0.08 1 731 71 71 ILE N N 124.4 0.1 1 732 72 72 LEU H H 8.165 0.04 1 733 72 72 LEU HA H 3.83 0.04 1 734 72 72 LEU HB2 H 1.707 0.02 2 735 72 72 LEU HB3 H 1.39 0.02 2 736 72 72 LEU HG H 1.63 0.04 1 737 72 72 LEU HD1 H 0.75 0.02 2 738 72 72 LEU HD2 H 0.75 0.02 2 739 72 72 LEU C C 181.794 0.08 1 740 72 72 LEU CA C 58.092 0.08 1 741 72 72 LEU CB C 41.64 0.08 1 742 72 72 LEU CG C 26.99 0.08 1 743 72 72 LEU CD1 C 24.89 0.08 2 744 72 72 LEU CD2 C 23.53 0.08 2 745 72 72 LEU N N 122.292 0.1 1 746 73 73 GLU H H 7.544 0.04 1 747 73 73 GLU HB2 H 1.75 0.02 2 748 73 73 GLU HB3 H 1.62 0.02 2 749 73 73 GLU C C 180.821 0.08 1 750 73 73 GLU CA C 58.263 0.08 1 751 73 73 GLU CB C 29.1 0.08 1 752 73 73 GLU CG C 35.3 0.08 1 753 73 73 GLU N N 120 0.1 1 754 74 74 HIS H H 7.8 0.04 1 755 74 74 HIS HA H 4.02 0.04 1 756 74 74 HIS CA C 55.53 0.08 1 757 74 74 HIS N N 119 0.1 1 stop_ save_