data_34361 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of BB_A03, Borrelia burgdorferi outer surface lipoprotein ; _BMRB_accession_number 34361 _BMRB_flat_file_name bmr34361.str _Entry_type original _Submission_date 2019-02-20 _Accession_date 2019-02-20 _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 Fridmanis J. . . 2 Brangulis K. . . 3 Jaudzems K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 771 "13C chemical shifts" 427 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-17 update BMRB 'update entry citation' 2020-03-16 original author 'original release' stop_ _Original_release_date 2020-03-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Analysis of BBA03, Borrelia burgdorferi Competitive Advantage Promoting Outer Surface Lipoprotein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33050189 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fridmanis Jekabs . . 2 Bobrovs Raitis . . 3 Brangulis Kalvis . . 4 Tars Kaspars . . 5 Jaudzems Kristaps . . stop_ _Journal_abbreviation Pathogens _Journal_name_full 'Pathogens (Basel, Switzerland)' _Journal_volume 9 _Journal_issue 10 _Journal_ISSN 2076-0817 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Surface protein, mlp lipoprotein family' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13746.589 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; GAMGTPLEKLVSRLNLNNTE KETLTFLTNLLKEKLVDPNI GLHFKNSGGDESKIEESVQK FLSELKEDEIKDLLAKIKEN KDKKEKDPEELNTYKSILAS GFDGIFNQADSKTTLNKLKD TI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 THR 6 PRO 7 LEU 8 GLU 9 LYS 10 LEU 11 VAL 12 SER 13 ARG 14 LEU 15 ASN 16 LEU 17 ASN 18 ASN 19 THR 20 GLU 21 LYS 22 GLU 23 THR 24 LEU 25 THR 26 PHE 27 LEU 28 THR 29 ASN 30 LEU 31 LEU 32 LYS 33 GLU 34 LYS 35 LEU 36 VAL 37 ASP 38 PRO 39 ASN 40 ILE 41 GLY 42 LEU 43 HIS 44 PHE 45 LYS 46 ASN 47 SER 48 GLY 49 GLY 50 ASP 51 GLU 52 SER 53 LYS 54 ILE 55 GLU 56 GLU 57 SER 58 VAL 59 GLN 60 LYS 61 PHE 62 LEU 63 SER 64 GLU 65 LEU 66 LYS 67 GLU 68 ASP 69 GLU 70 ILE 71 LYS 72 ASP 73 LEU 74 LEU 75 ALA 76 LYS 77 ILE 78 LYS 79 GLU 80 ASN 81 LYS 82 ASP 83 LYS 84 LYS 85 GLU 86 LYS 87 ASP 88 PRO 89 GLU 90 GLU 91 LEU 92 ASN 93 THR 94 TYR 95 LYS 96 SER 97 ILE 98 LEU 99 ALA 100 SER 101 GLY 102 PHE 103 ASP 104 GLY 105 ILE 106 PHE 107 ASN 108 GLN 109 ALA 110 ASP 111 SER 112 LYS 113 THR 114 THR 115 LEU 116 ASN 117 LYS 118 LEU 119 LYS 120 ASP 121 THR 122 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Borreliella burgdorferi B31' 224326 Bacteria . Borreliella burgdorferi BB_A03 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 '% w/v' 'natural abundance' EDTA 1 mM 'natural abundance' $entity_1 2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CANDID _Version 2.02 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY 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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 0.08 0.01 M pH 6.8 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 4.77 internal indirect . . . 0.25144953 water H 1 protons ppm 4.77 internal direct . . . 1.0 water N 15 protons ppm 4.77 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.804 0.020 1 2 1 1 GLY HA3 H 3.804 0.020 1 3 1 1 GLY CA C 43.367 0.3 1 4 2 2 ALA H H 8.515 0.020 1 5 2 2 ALA HA H 4.340 0.020 1 6 2 2 ALA HB H 1.385 0.020 1 7 2 2 ALA CA C 52.486 0.3 1 8 2 2 ALA CB C 19.385 0.3 1 9 3 3 MET H H 8.518 0.020 1 10 3 3 MET HA H 4.514 0.020 1 11 3 3 MET HB2 H 2.025 0.020 1 12 3 3 MET HB3 H 2.025 0.020 1 13 3 3 MET HG2 H 2.533 0.020 2 14 3 3 MET HG3 H 2.601 0.020 2 15 3 3 MET HE H 2.062 0.020 1 16 3 3 MET CA C 55.236 0.3 1 17 3 3 MET CB C 33.434 0.3 1 18 3 3 MET CG C 32.063 0.3 1 19 3 3 MET CE C 16.873 0.3 1 20 3 3 MET N N 119.445 0.3 1 21 4 4 GLY H H 8.748 0.020 1 22 4 4 GLY HA2 H 4.022 0.020 2 23 4 4 GLY HA3 H 4.053 0.020 2 24 4 4 GLY CA C 44.968 0.3 1 25 4 4 GLY N N 110.609 0.3 1 26 5 5 THR H H 8.348 0.020 1 27 5 5 THR HA H 4.535 0.020 1 28 5 5 THR HB H 4.552 0.020 1 29 5 5 THR HG2 H 1.292 0.020 1 30 5 5 THR CA C 61.821 0.3 1 31 5 5 THR CB C 68.311 0.3 1 32 5 5 THR CG2 C 22.041 0.3 1 33 5 5 THR N N 114.288 0.3 1 34 6 6 PRO HA H 4.215 0.020 1 35 6 6 PRO HB2 H 1.896 0.020 2 36 6 6 PRO HB3 H 2.372 0.020 2 37 6 6 PRO HG2 H 2.173 0.020 2 38 6 6 PRO HG3 H 2.007 0.020 2 39 6 6 PRO HD2 H 3.900 0.020 2 40 6 6 PRO HD3 H 3.869 0.020 2 41 6 6 PRO CA C 65.603 0.3 1 42 6 6 PRO CB C 31.665 0.3 1 43 6 6 PRO CG C 28.026 0.3 1 44 6 6 PRO CD C 50.342 0.3 1 45 7 7 LEU H H 8.294 0.020 1 46 7 7 LEU HA H 4.062 0.020 1 47 7 7 LEU HB2 H 1.569 0.020 2 48 7 7 LEU HB3 H 1.739 0.020 2 49 7 7 LEU HG H 1.639 0.020 1 50 7 7 LEU HD1 H 0.865 0.020 2 51 7 7 LEU HD2 H 0.872 0.020 2 52 7 7 LEU CA C 57.890 0.3 1 53 7 7 LEU CB C 41.490 0.3 1 54 7 7 LEU CG C 27.172 0.3 1 55 7 7 LEU CD1 C 25.362 0.3 1 56 7 7 LEU CD2 C 23.596 0.3 1 57 7 7 LEU N N 119.048 0.3 1 58 8 8 GLU H H 7.977 0.020 1 59 8 8 GLU HA H 3.821 0.020 1 60 8 8 GLU HB2 H 2.005 0.020 1 61 8 8 GLU HB3 H 2.005 0.020 1 62 8 8 GLU HG2 H 2.308 0.020 2 63 8 8 GLU HG3 H 2.189 0.020 2 64 8 8 GLU CA C 59.576 0.3 1 65 8 8 GLU CB C 29.371 0.3 1 66 8 8 GLU CG C 36.727 0.3 1 67 8 8 GLU N N 119.281 0.3 1 68 9 9 LYS H H 8.258 0.020 1 69 9 9 LYS HA H 4.010 0.020 1 70 9 9 LYS HB2 H 1.831 0.020 1 71 9 9 LYS HB3 H 1.831 0.020 1 72 9 9 LYS HG2 H 1.370 0.020 2 73 9 9 LYS HG3 H 1.508 0.020 2 74 9 9 LYS HD2 H 1.611 0.020 1 75 9 9 LYS HD3 H 1.611 0.020 1 76 9 9 LYS HE2 H 2.906 0.020 1 77 9 9 LYS HE3 H 2.906 0.020 1 78 9 9 LYS CA C 59.129 0.3 1 79 9 9 LYS CB C 32.292 0.3 1 80 9 9 LYS CG C 25.356 0.3 1 81 9 9 LYS CD C 29.278 0.3 1 82 9 9 LYS CE C 41.961 0.3 1 83 9 9 LYS N N 119.089 0.3 1 84 10 10 LEU H H 7.683 0.020 1 85 10 10 LEU HA H 4.088 0.020 1 86 10 10 LEU HB2 H 1.917 0.020 2 87 10 10 LEU HB3 H 1.734 0.020 2 88 10 10 LEU HG H 1.551 0.020 1 89 10 10 LEU HD1 H 0.910 0.020 2 90 10 10 LEU HD2 H 0.886 0.020 2 91 10 10 LEU CA C 57.913 0.3 1 92 10 10 LEU CB C 41.659 0.3 1 93 10 10 LEU CG C 27.258 0.3 1 94 10 10 LEU CD1 C 24.449 0.3 1 95 10 10 LEU CD2 C 26.862 0.3 1 96 10 10 LEU N N 122.219 0.3 1 97 11 11 VAL H H 8.486 0.020 1 98 11 11 VAL HA H 3.370 0.020 1 99 11 11 VAL HB H 2.142 0.020 1 100 11 11 VAL HG1 H 0.943 0.020 2 101 11 11 VAL HG2 H 0.901 0.020 2 102 11 11 VAL CA C 66.705 0.3 1 103 11 11 VAL CB C 31.311 0.3 1 104 11 11 VAL CG1 C 23.291 0.3 1 105 11 11 VAL CG2 C 21.617 0.3 1 106 11 11 VAL N N 118.015 0.3 1 107 12 12 SER H H 7.866 0.020 1 108 12 12 SER HA H 4.301 0.020 1 109 12 12 SER HB2 H 3.876 0.020 2 110 12 12 SER HB3 H 4.003 0.020 2 111 12 12 SER CA C 61.229 0.3 1 112 12 12 SER CB C 62.873 0.3 1 113 12 12 SER N N 114.332 0.3 1 114 13 13 ARG H H 7.808 0.020 1 115 13 13 ARG HA H 4.318 0.020 1 116 13 13 ARG HB2 H 1.985 0.020 1 117 13 13 ARG HB3 H 1.985 0.020 1 118 13 13 ARG HG2 H 1.746 0.020 1 119 13 13 ARG HG3 H 1.746 0.020 1 120 13 13 ARG HD2 H 3.194 0.020 1 121 13 13 ARG HD3 H 3.194 0.020 1 122 13 13 ARG CA C 57.468 0.3 1 123 13 13 ARG CB C 30.253 0.3 1 124 13 13 ARG CG C 27.344 0.3 1 125 13 13 ARG CD C 43.643 0.3 1 126 13 13 ARG N N 121.403 0.3 1 127 14 14 LEU H H 7.706 0.020 1 128 14 14 LEU HA H 4.243 0.020 1 129 14 14 LEU HB2 H 1.808 0.020 2 130 14 14 LEU HB3 H 1.400 0.020 2 131 14 14 LEU HG H 1.883 0.020 1 132 14 14 LEU HD1 H 0.779 0.020 2 133 14 14 LEU HD2 H 0.806 0.020 2 134 14 14 LEU CA C 54.689 0.3 1 135 14 14 LEU CB C 42.780 0.3 1 136 14 14 LEU CG C 26.039 0.3 1 137 14 14 LEU CD1 C 26.309 0.3 1 138 14 14 LEU CD2 C 22.273 0.3 1 139 14 14 LEU N N 118.403 0.3 1 140 15 15 ASN H H 7.931 0.020 1 141 15 15 ASN HA H 4.415 0.020 1 142 15 15 ASN HB2 H 2.934 0.020 2 143 15 15 ASN HB3 H 2.662 0.020 2 144 15 15 ASN HD21 H 6.728 0.020 1 145 15 15 ASN HD22 H 7.864 0.020 1 146 15 15 ASN CA C 53.407 0.3 1 147 15 15 ASN CB C 36.939 0.3 1 148 15 15 ASN N N 114.622 0.3 1 149 15 15 ASN ND2 N 114.341 0.3 1 150 16 16 LEU H H 7.968 0.020 1 151 16 16 LEU HA H 4.533 0.020 1 152 16 16 LEU HB2 H 1.569 0.020 2 153 16 16 LEU HB3 H 1.670 0.020 2 154 16 16 LEU HG H 1.684 0.020 1 155 16 16 LEU HD1 H 0.706 0.020 2 156 16 16 LEU HD2 H 0.631 0.020 2 157 16 16 LEU CA C 54.245 0.3 1 158 16 16 LEU CB C 41.616 0.3 1 159 16 16 LEU CG C 26.246 0.3 1 160 16 16 LEU CD1 C 26.245 0.3 1 161 16 16 LEU CD2 C 21.998 0.3 1 162 16 16 LEU N N 117.698 0.3 1 163 17 17 ASN H H 9.640 0.020 1 164 17 17 ASN HA H 4.762 0.020 1 165 17 17 ASN HB2 H 3.364 0.020 2 166 17 17 ASN HB3 H 2.880 0.020 2 167 17 17 ASN HD21 H 7.369 0.020 1 168 17 17 ASN HD22 H 7.207 0.020 1 169 17 17 ASN CA C 51.221 0.3 1 170 17 17 ASN CB C 38.199 0.3 1 171 17 17 ASN N N 122.107 0.3 1 172 17 17 ASN ND2 N 111.755 0.3 1 173 18 18 ASN H H 8.632 0.020 1 174 18 18 ASN HA H 4.371 0.020 1 175 18 18 ASN HB2 H 2.823 0.020 1 176 18 18 ASN HB3 H 2.823 0.020 1 177 18 18 ASN HD21 H 7.677 0.020 1 178 18 18 ASN HD22 H 6.990 0.020 1 179 18 18 ASN CA C 57.376 0.3 1 180 18 18 ASN CB C 37.839 0.3 1 181 18 18 ASN N N 115.740 0.3 1 182 18 18 ASN ND2 N 113.328 0.3 1 183 19 19 THR H H 7.995 0.020 1 184 19 19 THR HA H 3.967 0.020 1 185 19 19 THR HB H 4.242 0.020 1 186 19 19 THR HG2 H 1.213 0.020 1 187 19 19 THR CA C 66.476 0.3 1 188 19 19 THR CB C 68.530 0.3 1 189 19 19 THR CG2 C 21.929 0.3 1 190 19 19 THR N N 119.196 0.3 1 191 20 20 GLU H H 8.722 0.020 1 192 20 20 GLU HA H 4.045 0.020 1 193 20 20 GLU HB2 H 2.361 0.020 2 194 20 20 GLU HB3 H 1.749 0.020 2 195 20 20 GLU HG2 H 2.478 0.020 2 196 20 20 GLU HG3 H 2.216 0.020 2 197 20 20 GLU CA C 58.889 0.3 1 198 20 20 GLU CB C 30.424 0.3 1 199 20 20 GLU CG C 36.586 0.3 1 200 20 20 GLU N N 123.527 0.3 1 201 21 21 LYS H H 8.650 0.020 1 202 21 21 LYS HA H 3.783 0.020 1 203 21 21 LYS HB2 H 1.854 0.020 2 204 21 21 LYS HB3 H 1.912 0.020 2 205 21 21 LYS HG2 H 1.545 0.020 2 206 21 21 LYS HG3 H 1.210 0.020 2 207 21 21 LYS HD2 H 1.636 0.020 2 208 21 21 LYS HD3 H 1.604 0.020 2 209 21 21 LYS HE2 H 2.826 0.020 1 210 21 21 LYS HE3 H 2.826 0.020 1 211 21 21 LYS CA C 60.587 0.3 1 212 21 21 LYS CB C 32.308 0.3 1 213 21 21 LYS CG C 26.834 0.3 1 214 21 21 LYS CD C 29.610 0.3 1 215 21 21 LYS CE C 37.876 0.3 1 216 21 21 LYS N N 118.886 0.3 1 217 22 22 GLU H H 8.057 0.020 1 218 22 22 GLU HA H 4.100 0.020 1 219 22 22 GLU HB2 H 2.303 0.020 2 220 22 22 GLU HB3 H 2.166 0.020 2 221 22 22 GLU HG2 H 2.470 0.020 2 222 22 22 GLU HG3 H 2.284 0.020 2 223 22 22 GLU CA C 59.491 0.3 1 224 22 22 GLU CB C 28.989 0.3 1 225 22 22 GLU CG C 36.500 0.3 1 226 22 22 GLU N N 121.116 0.3 1 227 23 23 THR H H 8.743 0.020 1 228 23 23 THR HA H 3.927 0.020 1 229 23 23 THR HB H 4.323 0.020 1 230 23 23 THR HG1 H 5.608 0.020 1 231 23 23 THR HG2 H 1.469 0.020 1 232 23 23 THR CA C 66.645 0.3 1 233 23 23 THR CB C 67.141 0.3 1 234 23 23 THR CG2 C 23.375 0.3 1 235 23 23 THR N N 120.855 0.3 1 236 24 24 LEU H H 8.882 0.020 1 237 24 24 LEU HA H 4.045 0.020 1 238 24 24 LEU HB2 H 2.120 0.020 2 239 24 24 LEU HB3 H 1.433 0.020 2 240 24 24 LEU HG H 1.622 0.020 1 241 24 24 LEU HD1 H 0.866 0.020 2 242 24 24 LEU HD2 H 0.777 0.020 2 243 24 24 LEU CA C 58.042 0.3 1 244 24 24 LEU CB C 40.606 0.3 1 245 24 24 LEU CG C 26.888 0.3 1 246 24 24 LEU CD1 C 23.117 0.3 1 247 24 24 LEU CD2 C 26.712 0.3 1 248 24 24 LEU N N 124.913 0.3 1 249 25 25 THR H H 8.343 0.020 1 250 25 25 THR HA H 3.982 0.020 1 251 25 25 THR HB H 4.358 0.020 1 252 25 25 THR HG2 H 1.229 0.020 1 253 25 25 THR CA C 66.855 0.3 1 254 25 25 THR CB C 68.521 0.3 1 255 25 25 THR CG2 C 21.998 0.3 1 256 25 25 THR N N 119.517 0.3 1 257 26 26 PHE H H 7.980 0.020 1 258 26 26 PHE HA H 4.376 0.020 1 259 26 26 PHE HB2 H 3.370 0.020 2 260 26 26 PHE HB3 H 3.632 0.020 2 261 26 26 PHE HD1 H 7.281 0.020 1 262 26 26 PHE HD2 H 7.281 0.020 1 263 26 26 PHE HE1 H 7.170 0.020 1 264 26 26 PHE HE2 H 7.170 0.020 1 265 26 26 PHE HZ H 6.966 0.020 1 266 26 26 PHE CA C 60.716 0.3 1 267 26 26 PHE CB C 37.822 0.3 1 268 26 26 PHE CD1 C 133.069 0.3 1 269 26 26 PHE CE1 C 131.409 0.3 1 270 26 26 PHE CZ C 128.707 0.3 1 271 26 26 PHE N N 123.343 0.3 1 272 27 27 LEU H H 8.358 0.020 1 273 27 27 LEU HA H 3.794 0.020 1 274 27 27 LEU HB2 H 1.346 0.020 2 275 27 27 LEU HB3 H 2.241 0.020 2 276 27 27 LEU HG H 1.274 0.020 1 277 27 27 LEU HD1 H 0.678 0.020 2 278 27 27 LEU HD2 H 0.722 0.020 2 279 27 27 LEU CA C 57.129 0.3 1 280 27 27 LEU CB C 41.983 0.3 1 281 27 27 LEU CG C 26.892 0.3 1 282 27 27 LEU CD1 C 22.191 0.3 1 283 27 27 LEU CD2 C 24.138 0.3 1 284 27 27 LEU N N 120.874 0.3 1 285 28 28 THR H H 8.898 0.020 1 286 28 28 THR HA H 3.452 0.020 1 287 28 28 THR HB H 4.133 0.020 1 288 28 28 THR HG1 H 4.551 0.020 1 289 28 28 THR HG2 H 1.100 0.020 1 290 28 28 THR CA C 67.713 0.3 1 291 28 28 THR CB C 67.745 0.3 1 292 28 28 THR CG2 C 21.911 0.3 1 293 28 28 THR N N 114.585 0.3 1 294 29 29 ASN H H 8.633 0.020 1 295 29 29 ASN HA H 4.382 0.020 1 296 29 29 ASN HB2 H 2.661 0.020 2 297 29 29 ASN HB3 H 2.933 0.020 2 298 29 29 ASN HD21 H 6.964 0.020 1 299 29 29 ASN HD22 H 7.571 0.020 1 300 29 29 ASN CA C 55.754 0.3 1 301 29 29 ASN CB C 37.025 0.3 1 302 29 29 ASN N N 118.888 0.3 1 303 29 29 ASN ND2 N 112.019 0.3 1 304 30 30 LEU H H 8.239 0.020 1 305 30 30 LEU HA H 4.170 0.020 1 306 30 30 LEU HB2 H 1.179 0.020 2 307 30 30 LEU HB3 H 1.246 0.020 2 308 30 30 LEU HG H 2.416 0.020 1 309 30 30 LEU HD1 H 0.100 0.020 2 310 30 30 LEU HD2 H 0.567 0.020 2 311 30 30 LEU CA C 57.973 0.3 1 312 30 30 LEU CB C 39.762 0.3 1 313 30 30 LEU CG C 24.603 0.3 1 314 30 30 LEU CD1 C 29.156 0.3 1 315 30 30 LEU CD2 C 25.442 0.3 1 316 30 30 LEU N N 121.774 0.3 1 317 31 31 LEU H H 7.786 0.020 1 318 31 31 LEU HA H 3.759 0.020 1 319 31 31 LEU HB2 H 0.805 0.020 2 320 31 31 LEU HB3 H 1.716 0.020 2 321 31 31 LEU HG H 1.701 0.020 1 322 31 31 LEU HD1 H 0.333 0.020 2 323 31 31 LEU HD2 H -0.372 0.020 2 324 31 31 LEU CA C 57.922 0.3 1 325 31 31 LEU CB C 40.555 0.3 1 326 31 31 LEU CG C 25.059 0.3 1 327 31 31 LEU CD1 C 22.316 0.3 1 328 31 31 LEU CD2 C 24.093 0.3 1 329 31 31 LEU N N 123.582 0.3 1 330 32 32 LYS H H 7.550 0.020 1 331 32 32 LYS HA H 3.811 0.020 1 332 32 32 LYS HB2 H 1.854 0.020 1 333 32 32 LYS HB3 H 1.854 0.020 1 334 32 32 LYS HG2 H 1.283 0.020 2 335 32 32 LYS HG3 H 1.683 0.020 2 336 32 32 LYS HD2 H 1.653 0.020 2 337 32 32 LYS HD3 H 1.695 0.020 2 338 32 32 LYS HE2 H 2.913 0.020 2 339 32 32 LYS HE3 H 2.748 0.020 2 340 32 32 LYS CA C 59.876 0.3 1 341 32 32 LYS CB C 32.389 0.3 1 342 32 32 LYS CG C 26.439 0.3 1 343 32 32 LYS CD C 30.018 0.3 1 344 32 32 LYS CE C 42.118 0.3 1 345 32 32 LYS N N 118.083 0.3 1 346 33 33 GLU H H 7.741 0.020 1 347 33 33 GLU HA H 3.940 0.020 1 348 33 33 GLU HB2 H 2.001 0.020 1 349 33 33 GLU HB3 H 2.001 0.020 1 350 33 33 GLU HG2 H 1.908 0.020 2 351 33 33 GLU HG3 H 2.340 0.020 2 352 33 33 GLU CA C 58.151 0.3 1 353 33 33 GLU CB C 30.798 0.3 1 354 33 33 GLU CG C 35.573 0.3 1 355 33 33 GLU N N 115.874 0.3 1 356 34 34 LYS H H 8.282 0.020 1 357 34 34 LYS HA H 4.356 0.020 1 358 34 34 LYS HB2 H 1.590 0.020 2 359 34 34 LYS HB3 H 1.874 0.020 2 360 34 34 LYS HG2 H 1.476 0.020 2 361 34 34 LYS HG3 H 1.047 0.020 2 362 34 34 LYS HD2 H 1.605 0.020 2 363 34 34 LYS HD3 H 1.467 0.020 2 364 34 34 LYS HE2 H 2.822 0.020 2 365 34 34 LYS HE3 H 2.719 0.020 2 366 34 34 LYS CA C 55.468 0.3 1 367 34 34 LYS CB C 34.075 0.3 1 368 34 34 LYS CG C 24.197 0.3 1 369 34 34 LYS CD C 28.293 0.3 1 370 34 34 LYS CE C 42.075 0.3 1 371 34 34 LYS N N 112.510 0.3 1 372 35 35 LEU H H 8.521 0.020 1 373 35 35 LEU HA H 3.759 0.020 1 374 35 35 LEU HB2 H 0.512 0.020 2 375 35 35 LEU HB3 H 1.293 0.020 2 376 35 35 LEU HG H 1.630 0.020 1 377 35 35 LEU HD1 H 0.691 0.020 2 378 35 35 LEU HD2 H 0.931 0.020 2 379 35 35 LEU CA C 57.634 0.3 1 380 35 35 LEU CB C 40.304 0.3 1 381 35 35 LEU CG C 27.344 0.3 1 382 35 35 LEU CD1 C 27.111 0.3 1 383 35 35 LEU CD2 C 22.793 0.3 1 384 35 35 LEU N N 116.787 0.3 1 385 36 36 VAL H H 6.056 0.020 1 386 36 36 VAL HA H 3.980 0.020 1 387 36 36 VAL HB H 2.414 0.020 1 388 36 36 VAL HG1 H 0.980 0.020 2 389 36 36 VAL HG2 H 0.809 0.020 2 390 36 36 VAL CA C 61.676 0.3 1 391 36 36 VAL CB C 30.610 0.3 1 392 36 36 VAL CG1 C 21.222 0.3 1 393 36 36 VAL CG2 C 17.890 0.3 1 394 36 36 VAL N N 102.098 0.3 1 395 37 37 ASP H H 7.406 0.020 1 396 37 37 ASP HA H 4.874 0.020 1 397 37 37 ASP HB2 H 2.620 0.020 2 398 37 37 ASP HB3 H 3.320 0.020 2 399 37 37 ASP CA C 50.847 0.3 1 400 37 37 ASP CB C 41.325 0.3 1 401 37 37 ASP N N 125.190 0.3 1 402 38 38 PRO HA H 4.438 0.020 1 403 38 38 PRO HB2 H 2.192 0.020 1 404 38 38 PRO HB3 H 2.192 0.020 1 405 38 38 PRO HG2 H 2.031 0.020 2 406 38 38 PRO HG3 H 1.897 0.020 2 407 38 38 PRO HD2 H 4.031 0.020 2 408 38 38 PRO HD3 H 3.964 0.020 2 409 38 38 PRO CA C 64.037 0.3 1 410 38 38 PRO CB C 32.055 0.3 1 411 38 38 PRO CG C 26.900 0.3 1 412 38 38 PRO CD C 51.002 0.3 1 413 39 39 ASN H H 8.665 0.020 1 414 39 39 ASN HA H 4.610 0.020 1 415 39 39 ASN HB2 H 2.740 0.020 2 416 39 39 ASN HB3 H 2.675 0.020 2 417 39 39 ASN HD21 H 8.027 0.020 1 418 39 39 ASN HD22 H 6.958 0.020 1 419 39 39 ASN CA C 54.041 0.3 1 420 39 39 ASN CB C 38.986 0.3 1 421 39 39 ASN N N 114.829 0.3 1 422 39 39 ASN ND2 N 115.627 0.3 1 423 40 40 ILE H H 8.107 0.020 1 424 40 40 ILE HA H 3.995 0.020 1 425 40 40 ILE HB H 2.106 0.020 1 426 40 40 ILE HG12 H 0.930 0.020 2 427 40 40 ILE HG13 H 1.366 0.020 2 428 40 40 ILE HG2 H 0.712 0.020 1 429 40 40 ILE HD1 H 0.922 0.020 1 430 40 40 ILE CA C 62.423 0.3 1 431 40 40 ILE CB C 38.900 0.3 1 432 40 40 ILE CG1 C 27.430 0.3 1 433 40 40 ILE CG2 C 17.858 0.3 1 434 40 40 ILE CD1 C 13.461 0.3 1 435 40 40 ILE N N 120.295 0.3 1 436 41 41 GLY H H 8.499 0.020 1 437 41 41 GLY HA2 H 4.097 0.020 2 438 41 41 GLY HA3 H 4.707 0.020 2 439 41 41 GLY CA C 46.992 0.3 1 440 41 41 GLY N N 108.704 0.3 1 441 42 42 LEU H H 7.511 0.020 1 442 42 42 LEU HA H 3.831 0.020 1 443 42 42 LEU HB2 H 1.341 0.020 2 444 42 42 LEU HB3 H 1.242 0.020 2 445 42 42 LEU HG H 1.326 0.020 1 446 42 42 LEU HD1 H 0.663 0.020 2 447 42 42 LEU HD2 H 0.762 0.020 2 448 42 42 LEU CA C 58.672 0.3 1 449 42 42 LEU CB C 42.651 0.3 1 450 42 42 LEU CG C 27.722 0.3 1 451 42 42 LEU CD1 C 24.134 0.3 1 452 42 42 LEU CD2 C 24.875 0.3 1 453 42 42 LEU N N 128.586 0.3 1 454 43 43 HIS H H 12.022 0.020 1 455 43 43 HIS HA H 4.452 0.020 1 456 43 43 HIS HB2 H 3.460 0.020 2 457 43 43 HIS HB3 H 2.588 0.020 2 458 43 43 HIS HD2 H 6.929 0.020 1 459 43 43 HIS HE1 H 7.696 0.020 1 460 43 43 HIS CA C 58.952 0.3 1 461 43 43 HIS CB C 29.613 0.3 1 462 43 43 HIS CD2 C 120.419 0.3 1 463 43 43 HIS CE1 C 138.975 0.3 1 464 43 43 HIS N N 126.501 0.3 1 465 44 44 PHE H H 11.057 0.020 1 466 44 44 PHE HA H 3.343 0.020 1 467 44 44 PHE HB2 H 3.033 0.020 2 468 44 44 PHE HB3 H 2.538 0.020 2 469 44 44 PHE HD1 H 6.168 0.020 1 470 44 44 PHE HE1 H 6.800 0.020 1 471 44 44 PHE HE2 H 6.800 0.020 1 472 44 44 PHE HZ H 6.580 0.020 1 473 44 44 PHE CA C 61.443 0.3 1 474 44 44 PHE CB C 38.468 0.3 1 475 44 44 PHE CD1 C 131.931 0.3 1 476 44 44 PHE CE2 C 130.408 0.3 1 477 44 44 PHE CZ C 129.759 0.3 1 478 44 44 PHE N N 127.929 0.3 1 479 45 45 LYS H H 8.191 0.020 1 480 45 45 LYS HA H 3.678 0.020 1 481 45 45 LYS HB2 H 1.949 0.020 1 482 45 45 LYS HB3 H 1.949 0.020 1 483 45 45 LYS HG2 H 1.348 0.020 2 484 45 45 LYS HG3 H 1.475 0.020 2 485 45 45 LYS HD2 H 1.650 0.020 1 486 45 45 LYS HD3 H 1.650 0.020 1 487 45 45 LYS HE2 H 2.964 0.020 1 488 45 45 LYS HE3 H 2.964 0.020 1 489 45 45 LYS CA C 58.853 0.3 1 490 45 45 LYS CB C 31.009 0.3 1 491 45 45 LYS CG C 24.283 0.3 1 492 45 45 LYS CD C 28.831 0.3 1 493 45 45 LYS CE C 42.097 0.3 1 494 45 45 LYS N N 120.549 0.3 1 495 46 46 ASN H H 7.847 0.020 1 496 46 46 ASN HA H 4.474 0.020 1 497 46 46 ASN HB2 H 2.947 0.020 1 498 46 46 ASN HB3 H 2.947 0.020 1 499 46 46 ASN HD21 H 6.798 0.020 1 500 46 46 ASN HD22 H 7.999 0.020 1 501 46 46 ASN CA C 55.373 0.3 1 502 46 46 ASN CB C 38.080 0.3 1 503 46 46 ASN N N 119.658 0.3 1 504 46 46 ASN ND2 N 112.683 0.3 1 505 47 47 SER H H 8.023 0.020 1 506 47 47 SER HA H 4.464 0.020 1 507 47 47 SER HB2 H 4.142 0.020 2 508 47 47 SER HB3 H 4.100 0.020 2 509 47 47 SER CA C 59.171 0.3 1 510 47 47 SER CB C 64.296 0.3 1 511 47 47 SER N N 113.922 0.3 1 512 48 48 GLY H H 7.589 0.020 1 513 48 48 GLY HA2 H 4.193 0.020 2 514 48 48 GLY HA3 H 3.613 0.020 2 515 48 48 GLY CA C 45.268 0.3 1 516 48 48 GLY N N 110.144 0.3 1 517 49 49 GLY H H 7.355 0.020 1 518 49 49 GLY HA2 H 2.737 0.020 1 519 49 49 GLY HA3 H 2.737 0.020 1 520 49 49 GLY CA C 45.806 0.3 1 521 49 49 GLY N N 107.256 0.3 1 522 50 50 ASP H H 7.394 0.020 1 523 50 50 ASP HA H 4.674 0.020 1 524 50 50 ASP HB2 H 2.811 0.020 1 525 50 50 ASP HB3 H 2.811 0.020 1 526 50 50 ASP CA C 52.493 0.3 1 527 50 50 ASP CB C 41.659 0.3 1 528 50 50 ASP N N 118.932 0.3 1 529 51 51 GLU H H 9.185 0.020 1 530 51 51 GLU HA H 3.962 0.020 1 531 51 51 GLU HB2 H 2.147 0.020 1 532 51 51 GLU HB3 H 2.147 0.020 1 533 51 51 GLU HG2 H 2.308 0.020 2 534 51 51 GLU HG3 H 2.362 0.020 2 535 51 51 GLU CA C 60.093 0.3 1 536 51 51 GLU CB C 29.438 0.3 1 537 51 51 GLU CG C 36.701 0.3 1 538 51 51 GLU N N 123.323 0.3 1 539 52 52 SER H H 8.593 0.020 1 540 52 52 SER HA H 4.375 0.020 1 541 52 52 SER HB2 H 4.046 0.020 1 542 52 52 SER HB3 H 4.046 0.020 1 543 52 52 SER CA C 61.320 0.3 1 544 52 52 SER CB C 62.724 0.3 1 545 52 52 SER N N 116.932 0.3 1 546 53 53 LYS H H 8.058 0.020 1 547 53 53 LYS HA H 4.535 0.020 1 548 53 53 LYS HB2 H 2.296 0.020 2 549 53 53 LYS HB3 H 2.156 0.020 2 550 53 53 LYS HG2 H 1.589 0.020 2 551 53 53 LYS HG3 H 1.665 0.020 2 552 53 53 LYS HD2 H 1.736 0.020 1 553 53 53 LYS HD3 H 1.736 0.020 1 554 53 53 LYS HE2 H 3.023 0.020 1 555 53 53 LYS HE3 H 3.023 0.020 1 556 53 53 LYS CA C 56.475 0.3 1 557 53 53 LYS CB C 32.260 0.3 1 558 53 53 LYS CG C 24.887 0.3 1 559 53 53 LYS CD C 28.356 0.3 1 560 53 53 LYS CE C 41.835 0.3 1 561 53 53 LYS N N 121.151 0.3 1 562 54 54 ILE H H 7.849 0.020 1 563 54 54 ILE HA H 3.754 0.020 1 564 54 54 ILE HB H 1.974 0.020 1 565 54 54 ILE HG12 H 1.794 0.020 2 566 54 54 ILE HG13 H 0.445 0.020 2 567 54 54 ILE HG2 H 0.631 0.020 1 568 54 54 ILE HD1 H 0.574 0.020 1 569 54 54 ILE CA C 67.202 0.3 1 570 54 54 ILE CB C 37.261 0.3 1 571 54 54 ILE CG1 C 30.226 0.3 1 572 54 54 ILE CG2 C 17.028 0.3 1 573 54 54 ILE CD1 C 14.137 0.3 1 574 54 54 ILE N N 122.409 0.3 1 575 55 55 GLU H H 8.714 0.020 1 576 55 55 GLU HA H 3.770 0.020 1 577 55 55 GLU HB2 H 2.162 0.020 1 578 55 55 GLU HB3 H 2.162 0.020 1 579 55 55 GLU HG2 H 2.426 0.020 2 580 55 55 GLU HG3 H 2.066 0.020 2 581 55 55 GLU CA C 61.446 0.3 1 582 55 55 GLU CB C 28.983 0.3 1 583 55 55 GLU CG C 37.890 0.3 1 584 55 55 GLU N N 119.784 0.3 1 585 56 56 GLU H H 8.019 0.020 1 586 56 56 GLU HA H 4.135 0.020 1 587 56 56 GLU HB2 H 2.282 0.020 2 588 56 56 GLU HB3 H 2.233 0.020 2 589 56 56 GLU HG2 H 2.291 0.020 2 590 56 56 GLU HG3 H 2.451 0.020 2 591 56 56 GLU CA C 59.176 0.3 1 592 56 56 GLU CB C 29.759 0.3 1 593 56 56 GLU CG C 36.381 0.3 1 594 56 56 GLU N N 118.691 0.3 1 595 57 57 SER H H 8.249 0.020 1 596 57 57 SER HA H 4.376 0.020 1 597 57 57 SER HB2 H 4.092 0.020 2 598 57 57 SER HB3 H 3.929 0.020 2 599 57 57 SER CA C 62.780 0.3 1 600 57 57 SER CB C 62.614 0.3 1 601 57 57 SER N N 117.544 0.3 1 602 58 58 VAL H H 8.323 0.020 1 603 58 58 VAL HA H 3.776 0.020 1 604 58 58 VAL HB H 2.245 0.020 1 605 58 58 VAL HG1 H 0.862 0.020 2 606 58 58 VAL HG2 H 0.761 0.020 2 607 58 58 VAL CA C 67.421 0.3 1 608 58 58 VAL CB C 31.403 0.3 1 609 58 58 VAL CG1 C 21.256 0.3 1 610 58 58 VAL CG2 C 23.679 0.3 1 611 58 58 VAL N N 124.776 0.3 1 612 59 59 GLN H H 8.323 0.020 1 613 59 59 GLN HA H 3.747 0.020 1 614 59 59 GLN HB2 H 2.094 0.020 2 615 59 59 GLN HB3 H 2.421 0.020 2 616 59 59 GLN HG2 H 2.386 0.020 2 617 59 59 GLN HG3 H 2.228 0.020 2 618 59 59 GLN HE21 H 7.141 0.020 1 619 59 59 GLN HE22 H 6.711 0.020 1 620 59 59 GLN CA C 59.644 0.3 1 621 59 59 GLN CB C 27.689 0.3 1 622 59 59 GLN CG C 33.648 0.3 1 623 59 59 GLN N N 119.670 0.3 1 624 59 59 GLN NE2 N 109.020 0.3 1 625 60 60 LYS H H 8.292 0.020 1 626 60 60 LYS HA H 3.863 0.020 1 627 60 60 LYS HB2 H 1.963 0.020 1 628 60 60 LYS HB3 H 1.963 0.020 1 629 60 60 LYS HG2 H 1.482 0.020 2 630 60 60 LYS HG3 H 1.332 0.020 2 631 60 60 LYS HD2 H 1.621 0.020 2 632 60 60 LYS HD3 H 1.712 0.020 2 633 60 60 LYS HE2 H 2.950 0.020 1 634 60 60 LYS HE3 H 2.950 0.020 1 635 60 60 LYS CA C 59.615 0.3 1 636 60 60 LYS CB C 32.346 0.3 1 637 60 60 LYS CG C 24.909 0.3 1 638 60 60 LYS CD C 29.339 0.3 1 639 60 60 LYS CE C 38.114 0.3 1 640 60 60 LYS N N 121.113 0.3 1 641 61 61 PHE H H 8.007 0.020 1 642 61 61 PHE HA H 4.508 0.020 1 643 61 61 PHE HB2 H 3.305 0.020 2 644 61 61 PHE HB3 H 3.381 0.020 2 645 61 61 PHE HD1 H 7.175 0.020 1 646 61 61 PHE HE1 H 7.273 0.020 1 647 61 61 PHE HE2 H 7.273 0.020 1 648 61 61 PHE HZ H 6.868 0.020 1 649 61 61 PHE CA C 59.501 0.3 1 650 61 61 PHE CB C 39.689 0.3 1 651 61 61 PHE CD1 C 132.186 0.3 1 652 61 61 PHE CD2 C 130.145 0.3 1 653 61 61 PHE CE1 C 130.811 0.3 1 654 61 61 PHE CZ C 128.866 0.3 1 655 61 61 PHE N N 119.751 0.3 1 656 62 62 LEU H H 8.394 0.020 1 657 62 62 LEU HA H 3.507 0.020 1 658 62 62 LEU HB2 H 1.188 0.020 2 659 62 62 LEU HB3 H 1.859 0.020 2 660 62 62 LEU HG H 2.096 0.020 1 661 62 62 LEU HD1 H 0.624 0.020 2 662 62 62 LEU HD2 H 0.724 0.020 2 663 62 62 LEU CA C 57.084 0.3 1 664 62 62 LEU CB C 42.004 0.3 1 665 62 62 LEU CG C 26.576 0.3 1 666 62 62 LEU CD1 C 22.035 0.3 1 667 62 62 LEU CD2 C 26.692 0.3 1 668 62 62 LEU N N 114.508 0.3 1 669 63 63 SER H H 8.202 0.020 1 670 63 63 SER HA H 4.166 0.020 1 671 63 63 SER HB2 H 4.046 0.020 1 672 63 63 SER HB3 H 4.046 0.020 1 673 63 63 SER CA C 61.011 0.3 1 674 63 63 SER CB C 62.787 0.3 1 675 63 63 SER N N 112.307 0.3 1 676 64 64 GLU H H 7.241 0.020 1 677 64 64 GLU HA H 4.298 0.020 1 678 64 64 GLU HB2 H 2.232 0.020 2 679 64 64 GLU HB3 H 1.976 0.020 2 680 64 64 GLU HG2 H 2.647 0.020 2 681 64 64 GLU HG3 H 2.170 0.020 2 682 64 64 GLU CA C 56.419 0.3 1 683 64 64 GLU CB C 30.018 0.3 1 684 64 64 GLU CG C 36.830 0.3 1 685 64 64 GLU N N 120.108 0.3 1 686 65 65 LEU H H 7.138 0.020 1 687 65 65 LEU HA H 4.570 0.020 1 688 65 65 LEU HB2 H 1.581 0.020 2 689 65 65 LEU HB3 H 1.422 0.020 2 690 65 65 LEU HG H 1.598 0.020 1 691 65 65 LEU HD1 H 0.116 0.020 2 692 65 65 LEU HD2 H 0.556 0.020 2 693 65 65 LEU CA C 53.120 0.3 1 694 65 65 LEU CB C 44.267 0.3 1 695 65 65 LEU CG C 25.797 0.3 1 696 65 65 LEU CD1 C 26.008 0.3 1 697 65 65 LEU CD2 C 22.178 0.3 1 698 65 65 LEU N N 120.371 0.3 1 699 66 66 LYS H H 9.003 0.020 1 700 66 66 LYS HA H 4.434 0.020 1 701 66 66 LYS HB2 H 2.108 0.020 2 702 66 66 LYS HB3 H 1.636 0.020 2 703 66 66 LYS HG2 H 1.593 0.020 2 704 66 66 LYS HG3 H 1.501 0.020 2 705 66 66 LYS HD2 H 1.721 0.020 2 706 66 66 LYS HD3 H 1.669 0.020 2 707 66 66 LYS HE2 H 3.017 0.020 1 708 66 66 LYS HE3 H 3.017 0.020 1 709 66 66 LYS CA C 54.981 0.3 1 710 66 66 LYS CB C 33.855 0.3 1 711 66 66 LYS CG C 25.318 0.3 1 712 66 66 LYS CD C 28.684 0.3 1 713 66 66 LYS CE C 42.090 0.3 1 714 66 66 LYS N N 119.535 0.3 1 715 67 67 GLU H H 9.009 0.020 1 716 67 67 GLU HA H 3.744 0.020 1 717 67 67 GLU HB2 H 2.211 0.020 2 718 67 67 GLU HB3 H 1.981 0.020 2 719 67 67 GLU HG2 H 2.104 0.020 2 720 67 67 GLU HG3 H 2.389 0.020 2 721 67 67 GLU CA C 60.865 0.3 1 722 67 67 GLU CB C 29.892 0.3 1 723 67 67 GLU CG C 36.269 0.3 1 724 67 67 GLU N N 123.187 0.3 1 725 68 68 ASP H H 8.769 0.020 1 726 68 68 ASP HA H 4.284 0.020 1 727 68 68 ASP HB2 H 2.561 0.020 2 728 68 68 ASP HB3 H 2.707 0.020 2 729 68 68 ASP CA C 56.751 0.3 1 730 68 68 ASP CB C 39.405 0.3 1 731 68 68 ASP N N 114.847 0.3 1 732 69 69 GLU H H 7.062 0.020 1 733 69 69 GLU HA H 4.181 0.020 1 734 69 69 GLU HB2 H 1.890 0.020 2 735 69 69 GLU HB3 H 2.554 0.020 2 736 69 69 GLU HG2 H 2.303 0.020 1 737 69 69 GLU HG3 H 2.303 0.020 1 738 69 69 GLU CA C 58.343 0.3 1 739 69 69 GLU CB C 29.975 0.3 1 740 69 69 GLU CG C 36.649 0.3 1 741 69 69 GLU N N 120.284 0.3 1 742 70 70 ILE H H 7.973 0.020 1 743 70 70 ILE HA H 3.418 0.020 1 744 70 70 ILE HB H 1.904 0.020 1 745 70 70 ILE HG12 H 1.698 0.020 2 746 70 70 ILE HG13 H 0.675 0.020 2 747 70 70 ILE HG2 H 0.791 0.020 1 748 70 70 ILE HD1 H 0.868 0.020 1 749 70 70 ILE CA C 65.300 0.3 1 750 70 70 ILE CB C 38.163 0.3 1 751 70 70 ILE CG1 C 30.186 0.3 1 752 70 70 ILE CG2 C 16.971 0.3 1 753 70 70 ILE CD1 C 14.835 0.3 1 754 70 70 ILE N N 120.232 0.3 1 755 71 71 LYS H H 8.366 0.020 1 756 71 71 LYS HA H 3.702 0.020 1 757 71 71 LYS HB2 H 1.897 0.020 2 758 71 71 LYS HB3 H 1.796 0.020 2 759 71 71 LYS HG2 H 0.634 0.020 1 760 71 71 LYS HG3 H 0.634 0.020 1 761 71 71 LYS HD2 H 1.572 0.020 2 762 71 71 LYS HD3 H 1.283 0.020 2 763 71 71 LYS HE2 H 2.926 0.020 2 764 71 71 LYS HE3 H 3.105 0.020 2 765 71 71 LYS CA C 61.607 0.3 1 766 71 71 LYS CB C 31.748 0.3 1 767 71 71 LYS CG C 21.907 0.3 1 768 71 71 LYS CD C 27.676 0.3 1 769 71 71 LYS CE C 42.555 0.3 1 770 71 71 LYS N N 119.626 0.3 1 771 72 72 ASP H H 8.099 0.020 1 772 72 72 ASP HA H 4.521 0.020 1 773 72 72 ASP HB2 H 2.688 0.020 2 774 72 72 ASP HB3 H 2.871 0.020 2 775 72 72 ASP CA C 57.390 0.3 1 776 72 72 ASP CB C 41.357 0.3 1 777 72 72 ASP N N 121.465 0.3 1 778 73 73 LEU H H 7.999 0.020 1 779 73 73 LEU HA H 3.997 0.020 1 780 73 73 LEU HB2 H 1.638 0.020 2 781 73 73 LEU HB3 H 2.282 0.020 2 782 73 73 LEU HG H 1.508 0.020 1 783 73 73 LEU HD1 H 1.039 0.020 2 784 73 73 LEU HD2 H 0.961 0.020 2 785 73 73 LEU CA C 58.566 0.3 1 786 73 73 LEU CB C 40.587 0.3 1 787 73 73 LEU CG C 27.474 0.3 1 788 73 73 LEU CD1 C 23.313 0.3 1 789 73 73 LEU CD2 C 24.973 0.3 1 790 73 73 LEU N N 120.470 0.3 1 791 74 74 LEU H H 8.593 0.020 1 792 74 74 LEU HA H 4.068 0.020 1 793 74 74 LEU HB2 H 1.927 0.020 2 794 74 74 LEU HB3 H 1.644 0.020 2 795 74 74 LEU HG H 2.133 0.020 1 796 74 74 LEU HD1 H 1.473 0.020 2 797 74 74 LEU HD2 H 0.735 0.020 2 798 74 74 LEU CA C 57.721 0.3 1 799 74 74 LEU CB C 40.491 0.3 1 800 74 74 LEU CG C 26.343 0.3 1 801 74 74 LEU CD1 C 23.396 0.3 1 802 74 74 LEU CD2 C 20.516 0.3 1 803 74 74 LEU N N 115.846 0.3 1 804 75 75 ALA H H 8.335 0.020 1 805 75 75 ALA HA H 4.134 0.020 1 806 75 75 ALA HB H 1.631 0.020 1 807 75 75 ALA CA C 55.629 0.3 1 808 75 75 ALA CB C 17.659 0.3 1 809 75 75 ALA N N 125.090 0.3 1 810 76 76 LYS H H 7.991 0.020 1 811 76 76 LYS HA H 4.201 0.020 1 812 76 76 LYS HB2 H 2.098 0.020 1 813 76 76 LYS HB3 H 2.098 0.020 1 814 76 76 LYS HG2 H 1.608 0.020 2 815 76 76 LYS HG3 H 1.762 0.020 2 816 76 76 LYS HD2 H 1.801 0.020 2 817 76 76 LYS HD3 H 1.761 0.020 2 818 76 76 LYS HE2 H 3.038 0.020 1 819 76 76 LYS HE3 H 3.038 0.020 1 820 76 76 LYS CA C 58.133 0.3 1 821 76 76 LYS CB C 31.241 0.3 1 822 76 76 LYS CG C 24.766 0.3 1 823 76 76 LYS CD C 27.488 0.3 1 824 76 76 LYS N N 121.041 0.3 1 825 77 77 ILE H H 8.630 0.020 1 826 77 77 ILE HA H 4.482 0.020 1 827 77 77 ILE HB H 1.779 0.020 1 828 77 77 ILE HG12 H 1.904 0.020 2 829 77 77 ILE HG13 H 1.388 0.020 2 830 77 77 ILE HG2 H 1.149 0.020 1 831 77 77 ILE HD1 H 0.867 0.020 1 832 77 77 ILE CA C 63.979 0.3 1 833 77 77 ILE CB C 37.746 0.3 1 834 77 77 ILE CG1 C 27.888 0.3 1 835 77 77 ILE CG2 C 17.482 0.3 1 836 77 77 ILE CD1 C 14.118 0.3 1 837 77 77 ILE N N 119.554 0.3 1 838 78 78 LYS H H 7.970 0.020 1 839 78 78 LYS HA H 3.750 0.020 1 840 78 78 LYS HB2 H 1.905 0.020 2 841 78 78 LYS HB3 H 2.090 0.020 2 842 78 78 LYS HG2 H 1.293 0.020 1 843 78 78 LYS HG3 H 1.293 0.020 1 844 78 78 LYS HD2 H 1.493 0.020 2 845 78 78 LYS HD3 H 1.573 0.020 2 846 78 78 LYS HE2 H 2.944 0.020 1 847 78 78 LYS HE3 H 2.944 0.020 1 848 78 78 LYS CA C 59.772 0.3 1 849 78 78 LYS CB C 32.157 0.3 1 850 78 78 LYS CG C 25.194 0.3 1 851 78 78 LYS CD C 28.638 0.3 1 852 78 78 LYS N N 120.127 0.3 1 853 79 79 GLU H H 7.937 0.020 1 854 79 79 GLU HA H 3.983 0.020 1 855 79 79 GLU HB2 H 2.016 0.020 2 856 79 79 GLU HB3 H 2.155 0.020 2 857 79 79 GLU HG2 H 2.341 0.020 2 858 79 79 GLU HG3 H 2.119 0.020 2 859 79 79 GLU CA C 58.975 0.3 1 860 79 79 GLU CB C 29.457 0.3 1 861 79 79 GLU CG C 36.097 0.3 1 862 79 79 GLU N N 117.838 0.3 1 863 80 80 ASN H H 7.710 0.020 1 864 80 80 ASN HA H 4.252 0.020 1 865 80 80 ASN HB2 H 2.980 0.020 2 866 80 80 ASN HB3 H 1.356 0.020 2 867 80 80 ASN HD21 H 6.809 0.020 1 868 80 80 ASN HD22 H 7.042 0.020 1 869 80 80 ASN CA C 56.333 0.3 1 870 80 80 ASN CB C 38.710 0.3 1 871 80 80 ASN N N 116.513 0.3 1 872 80 80 ASN ND2 N 114.287 0.3 1 873 81 81 LYS H H 9.036 0.020 1 874 81 81 LYS HA H 3.508 0.020 1 875 81 81 LYS HB2 H 1.393 0.020 2 876 81 81 LYS HB3 H 1.723 0.020 2 877 81 81 LYS HG2 H 1.208 0.020 2 878 81 81 LYS HG3 H 0.669 0.020 2 879 81 81 LYS HD2 H 0.861 0.020 2 880 81 81 LYS HD3 H 0.098 0.020 2 881 81 81 LYS HE2 H 2.353 0.020 2 882 81 81 LYS HE3 H 2.527 0.020 2 883 81 81 LYS CA C 60.379 0.3 1 884 81 81 LYS CB C 32.691 0.3 1 885 81 81 LYS CG C 24.544 0.3 1 886 81 81 LYS CD C 28.756 0.3 1 887 81 81 LYS CE C 41.823 0.3 1 888 81 81 LYS N N 122.683 0.3 1 889 82 82 ASP H H 8.728 0.020 1 890 82 82 ASP HA H 4.187 0.020 1 891 82 82 ASP HB2 H 2.536 0.020 2 892 82 82 ASP HB3 H 2.706 0.020 2 893 82 82 ASP CA C 56.765 0.3 1 894 82 82 ASP CB C 39.590 0.3 1 895 82 82 ASP N N 117.636 0.3 1 896 83 83 LYS H H 7.281 0.020 1 897 83 83 LYS HA H 4.187 0.020 1 898 83 83 LYS HB2 H 1.955 0.020 2 899 83 83 LYS HB3 H 1.874 0.020 2 900 83 83 LYS HG2 H 1.591 0.020 2 901 83 83 LYS HG3 H 1.518 0.020 2 902 83 83 LYS HD2 H 1.662 0.020 1 903 83 83 LYS HD3 H 1.662 0.020 1 904 83 83 LYS HE2 H 2.946 0.020 1 905 83 83 LYS HE3 H 2.946 0.020 1 906 83 83 LYS CA C 58.106 0.3 1 907 83 83 LYS CB C 33.079 0.3 1 908 83 83 LYS CG C 25.112 0.3 1 909 83 83 LYS CD C 29.487 0.3 1 910 83 83 LYS CE C 42.027 0.3 1 911 83 83 LYS N N 117.209 0.3 1 912 84 84 LYS H H 7.790 0.020 1 913 84 84 LYS HA H 4.316 0.020 1 914 84 84 LYS HB2 H 1.615 0.020 2 915 84 84 LYS HB3 H 1.483 0.020 2 916 84 84 LYS HG2 H 1.356 0.020 2 917 84 84 LYS HG3 H 1.453 0.020 2 918 84 84 LYS HD2 H 1.428 0.020 2 919 84 84 LYS HD3 H 0.814 0.020 2 920 84 84 LYS HE2 H 2.458 0.020 1 921 84 84 LYS HE3 H 2.458 0.020 1 922 84 84 LYS CA C 57.100 0.3 1 923 84 84 LYS CB C 35.105 0.3 1 924 84 84 LYS CG C 25.988 0.3 1 925 84 84 LYS CD C 29.845 0.3 1 926 84 84 LYS CE C 42.220 0.3 1 927 84 84 LYS N N 118.065 0.3 1 928 85 85 GLU H H 7.939 0.020 1 929 85 85 GLU HA H 3.940 0.020 1 930 85 85 GLU HB2 H 2.160 0.020 2 931 85 85 GLU HB3 H 2.023 0.020 2 932 85 85 GLU HG2 H 2.411 0.020 2 933 85 85 GLU HG3 H 2.138 0.020 2 934 85 85 GLU CA C 58.807 0.3 1 935 85 85 GLU CB C 29.290 0.3 1 936 85 85 GLU CG C 35.085 0.3 1 937 85 85 GLU N N 116.003 0.3 1 938 86 86 LYS H H 7.710 0.020 1 939 86 86 LYS HA H 4.218 0.020 1 940 86 86 LYS HB2 H 1.819 0.020 2 941 86 86 LYS HB3 H 1.939 0.020 2 942 86 86 LYS HG2 H 1.431 0.020 1 943 86 86 LYS HG3 H 1.431 0.020 1 944 86 86 LYS HD2 H 1.692 0.020 1 945 86 86 LYS HD3 H 1.692 0.020 1 946 86 86 LYS HE2 H 3.024 0.020 1 947 86 86 LYS HE3 H 3.024 0.020 1 948 86 86 LYS CA C 56.732 0.3 1 949 86 86 LYS CB C 31.785 0.3 1 950 86 86 LYS CG C 24.585 0.3 1 951 86 86 LYS CD C 29.026 0.3 1 952 86 86 LYS CE C 42.156 0.3 1 953 86 86 LYS N N 116.098 0.3 1 954 87 87 ASP H H 8.001 0.020 1 955 87 87 ASP HA H 5.243 0.020 1 956 87 87 ASP HB2 H 3.045 0.020 2 957 87 87 ASP HB3 H 2.465 0.020 2 958 87 87 ASP CA C 50.436 0.3 1 959 87 87 ASP CB C 42.910 0.3 1 960 87 87 ASP N N 120.539 0.3 1 961 88 88 PRO HA H 4.197 0.020 1 962 88 88 PRO HB2 H 2.445 0.020 2 963 88 88 PRO HB3 H 2.050 0.020 2 964 88 88 PRO HG2 H 2.073 0.020 2 965 88 88 PRO HG3 H 2.191 0.020 2 966 88 88 PRO HD2 H 3.959 0.020 2 967 88 88 PRO HD3 H 3.815 0.020 2 968 88 88 PRO CA C 65.331 0.3 1 969 88 88 PRO CB C 32.358 0.3 1 970 88 88 PRO CG C 27.333 0.3 1 971 88 88 PRO CD C 50.636 0.3 1 972 89 89 GLU H H 8.251 0.020 1 973 89 89 GLU HA H 4.250 0.020 1 974 89 89 GLU HB2 H 2.137 0.020 1 975 89 89 GLU HB3 H 2.137 0.020 1 976 89 89 GLU HG2 H 2.347 0.020 2 977 89 89 GLU HG3 H 2.294 0.020 2 978 89 89 GLU CA C 59.075 0.3 1 979 89 89 GLU CB C 29.198 0.3 1 980 89 89 GLU CG C 36.183 0.3 1 981 89 89 GLU N N 118.063 0.3 1 982 90 90 GLU H H 7.866 0.020 1 983 90 90 GLU HA H 4.187 0.020 1 984 90 90 GLU HB2 H 2.147 0.020 2 985 90 90 GLU HB3 H 2.299 0.020 2 986 90 90 GLU HG2 H 2.383 0.020 2 987 90 90 GLU HG3 H 2.266 0.020 2 988 90 90 GLU CA C 58.740 0.3 1 989 90 90 GLU CB C 29.428 0.3 1 990 90 90 GLU CG C 36.183 0.3 1 991 90 90 GLU N N 122.158 0.3 1 992 91 91 LEU H H 8.550 0.020 1 993 91 91 LEU HA H 4.155 0.020 1 994 91 91 LEU HB2 H 2.011 0.020 2 995 91 91 LEU HB3 H 1.560 0.020 2 996 91 91 LEU HG H 1.807 0.020 1 997 91 91 LEU HD1 H 1.168 0.020 2 998 91 91 LEU HD2 H 1.138 0.020 2 999 91 91 LEU CA C 57.804 0.3 1 1000 91 91 LEU CB C 40.667 0.3 1 1001 91 91 LEU CG C 27.267 0.3 1 1002 91 91 LEU CD1 C 23.504 0.3 1 1003 91 91 LEU CD2 C 25.878 0.3 1 1004 91 91 LEU N N 121.316 0.3 1 1005 92 92 ASN H H 8.382 0.020 1 1006 92 92 ASN HA H 4.375 0.020 1 1007 92 92 ASN HB2 H 3.056 0.020 2 1008 92 92 ASN HB3 H 2.934 0.020 2 1009 92 92 ASN HD21 H 8.207 0.020 1 1010 92 92 ASN HD22 H 7.267 0.020 1 1011 92 92 ASN CA C 57.569 0.3 1 1012 92 92 ASN CB C 38.963 0.3 1 1013 92 92 ASN N N 117.986 0.3 1 1014 92 92 ASN ND2 N 117.293 0.3 1 1015 93 93 THR H H 8.476 0.020 1 1016 93 93 THR HA H 3.922 0.020 1 1017 93 93 THR HB H 4.326 0.020 1 1018 93 93 THR HG2 H 1.325 0.020 1 1019 93 93 THR CA C 66.852 0.3 1 1020 93 93 THR CB C 68.566 0.3 1 1021 93 93 THR CG2 C 22.023 0.3 1 1022 93 93 THR N N 119.062 0.3 1 1023 94 94 TYR H H 8.042 0.020 1 1024 94 94 TYR HA H 4.498 0.020 1 1025 94 94 TYR HB2 H 3.248 0.020 2 1026 94 94 TYR HB3 H 3.186 0.020 2 1027 94 94 TYR HD1 H 7.019 0.020 1 1028 94 94 TYR HD2 H 7.019 0.020 1 1029 94 94 TYR HE1 H 6.649 0.020 1 1030 94 94 TYR HE2 H 6.649 0.020 1 1031 94 94 TYR HH H 9.973 0.020 1 1032 94 94 TYR CA C 60.472 0.3 1 1033 94 94 TYR CB C 39.007 0.3 1 1034 94 94 TYR CD1 C 132.398 0.3 1 1035 94 94 TYR CE1 C 118.429 0.3 1 1036 94 94 TYR N N 122.598 0.3 1 1037 95 95 LYS H H 8.554 0.020 1 1038 95 95 LYS HA H 3.610 0.020 1 1039 95 95 LYS HB2 H 2.100 0.020 2 1040 95 95 LYS HB3 H 1.486 0.020 2 1041 95 95 LYS HG2 H 2.076 0.020 2 1042 95 95 LYS HG3 H 1.230 0.020 2 1043 95 95 LYS HD2 H 1.759 0.020 2 1044 95 95 LYS HD3 H 1.694 0.020 2 1045 95 95 LYS HE2 H 2.769 0.020 1 1046 95 95 LYS HE3 H 2.769 0.020 1 1047 95 95 LYS CA C 60.056 0.3 1 1048 95 95 LYS CB C 33.777 0.3 1 1049 95 95 LYS CG C 25.350 0.3 1 1050 95 95 LYS CD C 30.450 0.3 1 1051 95 95 LYS CE C 41.686 0.3 1 1052 95 95 LYS N N 115.756 0.3 1 1053 96 96 SER H H 7.984 0.020 1 1054 96 96 SER HA H 3.880 0.020 1 1055 96 96 SER HB2 H 3.873 0.020 2 1056 96 96 SER HB3 H 4.254 0.020 2 1057 96 96 SER CA C 62.719 0.3 1 1058 96 96 SER CB C 62.738 0.3 1 1059 96 96 SER N N 113.706 0.3 1 1060 97 97 ILE H H 8.388 0.020 1 1061 97 97 ILE HA H 3.847 0.020 1 1062 97 97 ILE HB H 1.894 0.020 1 1063 97 97 ILE HG12 H 1.273 0.020 2 1064 97 97 ILE HG13 H 1.763 0.020 2 1065 97 97 ILE HG2 H 1.016 0.020 1 1066 97 97 ILE HD1 H 0.900 0.020 1 1067 97 97 ILE CA C 64.474 0.3 1 1068 97 97 ILE CB C 37.451 0.3 1 1069 97 97 ILE CG1 C 28.375 0.3 1 1070 97 97 ILE CG2 C 18.804 0.3 1 1071 97 97 ILE CD1 C 13.120 0.3 1 1072 97 97 ILE N N 123.002 0.3 1 1073 98 98 LEU H H 8.406 0.020 1 1074 98 98 LEU HA H 3.935 0.020 1 1075 98 98 LEU HB2 H 1.705 0.020 2 1076 98 98 LEU HB3 H 0.813 0.020 2 1077 98 98 LEU HG H 1.151 0.020 1 1078 98 98 LEU HD1 H 0.776 0.020 2 1079 98 98 LEU HD2 H 0.444 0.020 2 1080 98 98 LEU CA C 58.001 0.3 1 1081 98 98 LEU CB C 42.438 0.3 1 1082 98 98 LEU CG C 26.380 0.3 1 1083 98 98 LEU CD1 C 23.250 0.3 1 1084 98 98 LEU CD2 C 26.283 0.3 1 1085 98 98 LEU N N 123.586 0.3 1 1086 99 99 ALA H H 7.831 0.020 1 1087 99 99 ALA HA H 3.757 0.020 1 1088 99 99 ALA HB H 1.191 0.020 1 1089 99 99 ALA CA C 55.117 0.3 1 1090 99 99 ALA CB C 19.061 0.3 1 1091 99 99 ALA N N 119.290 0.3 1 1092 100 100 SER H H 8.286 0.020 1 1093 100 100 SER HA H 4.120 0.020 1 1094 100 100 SER HB2 H 4.088 0.020 2 1095 100 100 SER HB3 H 4.006 0.020 2 1096 100 100 SER CA C 61.575 0.3 1 1097 100 100 SER CB C 62.850 0.3 1 1098 100 100 SER N N 113.133 0.3 1 1099 101 101 GLY H H 8.066 0.020 1 1100 101 101 GLY HA2 H 3.845 0.020 2 1101 101 101 GLY HA3 H 3.781 0.020 2 1102 101 101 GLY CA C 46.981 0.3 1 1103 101 101 GLY N N 108.187 0.3 1 1104 102 102 PHE H H 8.304 0.020 1 1105 102 102 PHE HA H 3.712 0.020 1 1106 102 102 PHE HB2 H 2.759 0.020 2 1107 102 102 PHE HB3 H 2.925 0.020 2 1108 102 102 PHE HD1 H 6.636 0.020 1 1109 102 102 PHE HD2 H 6.636 0.020 1 1110 102 102 PHE HE1 H 6.656 0.020 1 1111 102 102 PHE HE2 H 6.656 0.020 1 1112 102 102 PHE CA C 61.017 0.3 1 1113 102 102 PHE CB C 40.890 0.3 1 1114 102 102 PHE CD1 C 132.106 0.3 1 1115 102 102 PHE CE1 C 130.337 0.3 1 1116 102 102 PHE N N 123.787 0.3 1 1117 103 103 ASP H H 8.085 0.020 1 1118 103 103 ASP HA H 4.684 0.020 1 1119 103 103 ASP HB2 H 2.928 0.020 1 1120 103 103 ASP HB3 H 2.928 0.020 1 1121 103 103 ASP CA C 57.142 0.3 1 1122 103 103 ASP CB C 42.926 0.3 1 1123 103 103 ASP N N 115.668 0.3 1 1124 104 104 GLY H H 7.351 0.020 1 1125 104 104 GLY HA2 H 3.915 0.020 2 1126 104 104 GLY HA3 H 3.711 0.020 2 1127 104 104 GLY CA C 47.742 0.3 1 1128 104 104 GLY N N 102.025 0.3 1 1129 105 105 ILE H H 8.388 0.020 1 1130 105 105 ILE HA H 3.707 0.020 1 1131 105 105 ILE HB H 1.067 0.020 1 1132 105 105 ILE HG12 H 0.748 0.020 1 1133 105 105 ILE HG13 H 0.748 0.020 1 1134 105 105 ILE HG2 H -0.226 0.020 1 1135 105 105 ILE HD1 H 0.229 0.020 1 1136 105 105 ILE CA C 63.586 0.3 1 1137 105 105 ILE CB C 37.165 0.3 1 1138 105 105 ILE CG1 C 29.064 0.3 1 1139 105 105 ILE CG2 C 16.115 0.3 1 1140 105 105 ILE CD1 C 12.737 0.3 1 1141 105 105 ILE N N 125.811 0.3 1 1142 106 106 PHE H H 7.672 0.020 1 1143 106 106 PHE HA H 4.392 0.020 1 1144 106 106 PHE HB2 H 2.889 0.020 2 1145 106 106 PHE HB3 H 3.375 0.020 2 1146 106 106 PHE HD1 H 7.761 0.020 1 1147 106 106 PHE HD2 H 7.761 0.020 1 1148 106 106 PHE HE1 H 7.400 0.020 1 1149 106 106 PHE HE2 H 7.400 0.020 1 1150 106 106 PHE HZ H 7.229 0.020 1 1151 106 106 PHE CA C 59.409 0.3 1 1152 106 106 PHE CB C 37.447 0.3 1 1153 106 106 PHE CD1 C 132.513 0.3 1 1154 106 106 PHE CE1 C 131.661 0.3 1 1155 106 106 PHE CZ C 129.610 0.3 1 1156 106 106 PHE N N 119.012 0.3 1 1157 107 107 ASN H H 7.900 0.020 1 1158 107 107 ASN HA H 4.925 0.020 1 1159 107 107 ASN HB2 H 1.469 0.020 2 1160 107 107 ASN HB3 H 2.170 0.020 2 1161 107 107 ASN HD21 H 7.044 0.020 1 1162 107 107 ASN HD22 H 6.731 0.020 1 1163 107 107 ASN CA C 51.875 0.3 1 1164 107 107 ASN CB C 38.756 0.3 1 1165 107 107 ASN N N 119.630 0.3 1 1166 107 107 ASN ND2 N 111.179 0.3 1 1167 108 108 GLN H H 7.726 0.020 1 1168 108 108 GLN HA H 3.928 0.020 1 1169 108 108 GLN HB2 H 2.226 0.020 2 1170 108 108 GLN HB3 H 2.090 0.020 2 1171 108 108 GLN HG2 H 2.171 0.020 1 1172 108 108 GLN HG3 H 2.171 0.020 1 1173 108 108 GLN HE21 H 7.467 0.020 1 1174 108 108 GLN HE22 H 6.734 0.020 1 1175 108 108 GLN CA C 56.886 0.3 1 1176 108 108 GLN CB C 26.843 0.3 1 1177 108 108 GLN CG C 34.307 0.3 1 1178 108 108 GLN N N 111.578 0.3 1 1179 108 108 GLN NE2 N 112.221 0.3 1 1180 109 109 ALA H H 7.585 0.020 1 1181 109 109 ALA HA H 4.207 0.020 1 1182 109 109 ALA HB H 0.906 0.020 1 1183 109 109 ALA CA C 52.773 0.3 1 1184 109 109 ALA CB C 18.626 0.3 1 1185 109 109 ALA N N 122.259 0.3 1 1186 110 110 ASP H H 8.187 0.020 1 1187 110 110 ASP HA H 4.654 0.020 1 1188 110 110 ASP HB2 H 3.105 0.020 2 1189 110 110 ASP HB3 H 2.743 0.020 2 1190 110 110 ASP CA C 52.647 0.3 1 1191 110 110 ASP CB C 41.973 0.3 1 1192 110 110 ASP N N 119.584 0.3 1 1193 111 111 SER H H 9.175 0.020 1 1194 111 111 SER HA H 4.163 0.020 1 1195 111 111 SER HB2 H 3.901 0.020 2 1196 111 111 SER HB3 H 3.944 0.020 2 1197 111 111 SER CA C 63.304 0.3 1 1198 111 111 SER CB C 61.940 0.3 1 1199 111 111 SER N N 119.905 0.3 1 1200 112 112 LYS H H 8.335 0.020 1 1201 112 112 LYS HA H 3.975 0.020 1 1202 112 112 LYS HB2 H 1.901 0.020 1 1203 112 112 LYS HB3 H 1.901 0.020 1 1204 112 112 LYS HG2 H 1.487 0.020 2 1205 112 112 LYS HG3 H 1.457 0.020 2 1206 112 112 LYS HD2 H 1.681 0.020 1 1207 112 112 LYS HD3 H 1.681 0.020 1 1208 112 112 LYS HE2 H 3.019 0.020 1 1209 112 112 LYS HE3 H 3.019 0.020 1 1210 112 112 LYS CA C 59.312 0.3 1 1211 112 112 LYS CB C 30.972 0.3 1 1212 112 112 LYS CG C 24.326 0.3 1 1213 112 112 LYS CD C 28.163 0.3 1 1214 112 112 LYS CE C 41.951 0.3 1 1215 112 112 LYS N N 123.915 0.3 1 1216 113 113 THR H H 8.640 0.020 1 1217 113 113 THR HA H 3.915 0.020 1 1218 113 113 THR HB H 4.096 0.020 1 1219 113 113 THR HG2 H 1.214 0.020 1 1220 113 113 THR CA C 66.374 0.3 1 1221 113 113 THR CB C 68.126 0.3 1 1222 113 113 THR CG2 C 21.183 0.3 1 1223 113 113 THR N N 118.066 0.3 1 1224 114 114 THR H H 7.847 0.020 1 1225 114 114 THR HA H 3.678 0.020 1 1226 114 114 THR HB H 4.138 0.020 1 1227 114 114 THR HG2 H 0.656 0.020 1 1228 114 114 THR CA C 67.404 0.3 1 1229 114 114 THR CB C 67.787 0.3 1 1230 114 114 THR CG2 C 21.275 0.3 1 1231 114 114 THR N N 118.857 0.3 1 1232 115 115 LEU H H 8.855 0.020 1 1233 115 115 LEU HA H 4.100 0.020 1 1234 115 115 LEU HB2 H 2.307 0.020 2 1235 115 115 LEU HB3 H 1.809 0.020 2 1236 115 115 LEU HG H 1.609 0.020 1 1237 115 115 LEU HD1 H 0.979 0.020 2 1238 115 115 LEU HD2 H 1.044 0.020 2 1239 115 115 LEU CA C 59.470 0.3 1 1240 115 115 LEU CB C 41.410 0.3 1 1241 115 115 LEU CG C 27.290 0.3 1 1242 115 115 LEU CD1 C 26.121 0.3 1 1243 115 115 LEU CD2 C 25.341 0.3 1 1244 115 115 LEU N N 123.137 0.3 1 1245 116 116 ASN H H 7.894 0.020 1 1246 116 116 ASN HA H 4.346 0.020 1 1247 116 116 ASN HB2 H 2.860 0.020 1 1248 116 116 ASN HB3 H 2.860 0.020 1 1249 116 116 ASN HD21 H 6.864 0.020 1 1250 116 116 ASN HD22 H 7.529 0.020 1 1251 116 116 ASN CA C 56.344 0.3 1 1252 116 116 ASN CB C 37.796 0.3 1 1253 116 116 ASN N N 116.376 0.3 1 1254 116 116 ASN ND2 N 111.808 0.3 1 1255 117 117 LYS H H 7.919 0.020 1 1256 117 117 LYS HA H 4.094 0.020 1 1257 117 117 LYS HB2 H 1.955 0.020 2 1258 117 117 LYS HB3 H 1.849 0.020 2 1259 117 117 LYS HG2 H 1.631 0.020 2 1260 117 117 LYS HG3 H 1.499 0.020 2 1261 117 117 LYS HD2 H 1.716 0.020 1 1262 117 117 LYS HD3 H 1.716 0.020 1 1263 117 117 LYS HE2 H 2.956 0.020 1 1264 117 117 LYS HE3 H 2.956 0.020 1 1265 117 117 LYS CA C 59.205 0.3 1 1266 117 117 LYS CB C 32.141 0.3 1 1267 117 117 LYS CG C 25.336 0.3 1 1268 117 117 LYS CD C 29.371 0.3 1 1269 117 117 LYS CE C 42.004 0.3 1 1270 117 117 LYS N N 119.132 0.3 1 1271 118 118 LEU H H 8.163 0.020 1 1272 118 118 LEU HA H 4.068 0.020 1 1273 118 118 LEU HB2 H 2.038 0.020 2 1274 118 118 LEU HB3 H 1.371 0.020 2 1275 118 118 LEU HG H 2.074 0.020 1 1276 118 118 LEU HD1 H 0.872 0.020 2 1277 118 118 LEU HD2 H 0.856 0.020 2 1278 118 118 LEU CA C 57.890 0.3 1 1279 118 118 LEU CB C 42.315 0.3 1 1280 118 118 LEU CG C 27.449 0.3 1 1281 118 118 LEU CD1 C 23.815 0.3 1 1282 118 118 LEU CD2 C 25.747 0.3 1 1283 118 118 LEU N N 118.090 0.3 1 1284 119 119 LYS H H 8.515 0.020 1 1285 119 119 LYS HA H 3.911 0.020 1 1286 119 119 LYS HB2 H 1.915 0.020 1 1287 119 119 LYS HB3 H 1.915 0.020 1 1288 119 119 LYS HG2 H 1.520 0.020 2 1289 119 119 LYS HG3 H 1.649 0.020 2 1290 119 119 LYS HD2 H 1.631 0.020 2 1291 119 119 LYS HD3 H 1.712 0.020 2 1292 119 119 LYS HE2 H 2.943 0.020 1 1293 119 119 LYS HE3 H 2.943 0.020 1 1294 119 119 LYS CA C 59.309 0.3 1 1295 119 119 LYS CB C 32.618 0.3 1 1296 119 119 LYS CG C 25.384 0.3 1 1297 119 119 LYS CD C 29.371 0.3 1 1298 119 119 LYS CE C 42.239 0.3 1 1299 119 119 LYS N N 118.068 0.3 1 1300 120 120 ASP H H 7.755 0.020 1 1301 120 120 ASP HA H 4.704 0.020 1 1302 120 120 ASP HB2 H 2.806 0.020 2 1303 120 120 ASP HB3 H 2.725 0.020 2 1304 120 120 ASP CA C 54.388 0.3 1 1305 120 120 ASP CB C 40.647 0.3 1 1306 120 120 ASP N N 117.501 0.3 1 1307 121 121 THR H H 7.347 0.020 1 1308 121 121 THR HA H 4.215 0.020 1 1309 121 121 THR HB H 4.328 0.020 1 1310 121 121 THR HG2 H 1.301 0.020 1 1311 121 121 THR CA C 64.316 0.3 1 1312 121 121 THR CB C 69.409 0.3 1 1313 121 121 THR CG2 C 22.049 0.3 1 1314 121 121 THR N N 116.608 0.3 1 1315 122 122 ILE H H 8.003 0.020 1 1316 122 122 ILE HA H 4.301 0.020 1 1317 122 122 ILE HB H 1.965 0.020 1 1318 122 122 ILE HG12 H 1.367 0.020 2 1319 122 122 ILE HG13 H 1.171 0.020 2 1320 122 122 ILE HG2 H 0.906 0.020 1 1321 122 122 ILE HD1 H 0.880 0.020 1 1322 122 122 ILE CA C 62.249 0.3 1 1323 122 122 ILE CB C 40.371 0.3 1 1324 122 122 ILE CG1 C 26.825 0.3 1 1325 122 122 ILE CG2 C 18.435 0.3 1 1326 122 122 ILE CD1 C 14.080 0.3 1 1327 122 122 ILE N N 129.861 0.3 1 stop_ save_