data_18107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR structure of a major allergen from dust mite ; _BMRB_accession_number 18107 _BMRB_flat_file_name bmr18107.str _Entry_type original _Submission_date 2011-11-29 _Accession_date 2011-11-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tan 'Kang Wei' . . 2 Mok 'Yu Keung' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 529 "13C chemical shifts" 291 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-14 update BMRB 'update entry citation' 2012-08-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure and IgE epitopes of Blo t 21, a major dust mite allergen from Blomia tropicalis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22887997 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tan 'Kang Wei' . . 2 Ong 'Tan Ching' . . 3 Gao 'Yun Feng' . . 4 Tiong 'Yuen Sung' . . 5 Wong 'Kang Ning' . . 6 Chew 'Fook Tim' . . 7 Mok 'Yu Keung' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34776 _Page_last 34785 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'a major allergen from dust mite' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'a major allergen from dust mite' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11208.752 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; NTATQRFHEIEKFLLHITHE VDDLEKTGNKDEKARLLREL TVSEAFIEGSRGYFQRELKR TDLDLLEKFNFEAALATGDL LLKDLKALQKRVQDSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 ASN 2 19 THR 3 20 ALA 4 21 THR 5 22 GLN 6 23 ARG 7 24 PHE 8 25 HIS 9 26 GLU 10 27 ILE 11 28 GLU 12 29 LYS 13 30 PHE 14 31 LEU 15 32 LEU 16 33 HIS 17 34 ILE 18 35 THR 19 36 HIS 20 37 GLU 21 38 VAL 22 39 ASP 23 40 ASP 24 41 LEU 25 42 GLU 26 43 LYS 27 44 THR 28 45 GLY 29 46 ASN 30 47 LYS 31 48 ASP 32 49 GLU 33 50 LYS 34 51 ALA 35 52 ARG 36 53 LEU 37 54 LEU 38 55 ARG 39 56 GLU 40 57 LEU 41 58 THR 42 59 VAL 43 60 SER 44 61 GLU 45 62 ALA 46 63 PHE 47 64 ILE 48 65 GLU 49 66 GLY 50 67 SER 51 68 ARG 52 69 GLY 53 70 TYR 54 71 PHE 55 72 GLN 56 73 ARG 57 74 GLU 58 75 LEU 59 76 LYS 60 77 ARG 61 78 THR 62 79 ASP 63 80 LEU 64 81 ASP 65 82 LEU 66 83 LEU 67 84 GLU 68 85 LYS 69 86 PHE 70 87 ASN 71 88 PHE 72 89 GLU 73 90 ALA 74 91 ALA 75 92 LEU 76 93 ALA 77 94 THR 78 95 GLY 79 96 ASP 80 97 LEU 81 98 LEU 82 99 LEU 83 100 LYS 84 101 ASP 85 102 LEU 86 103 LYS 87 104 ALA 88 105 LEU 89 106 GLN 90 107 LYS 91 108 ARG 92 109 VAL 93 110 GLN 94 111 ASP 95 112 SER 96 113 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 2LM9 "The Nmr Structure Of A Major Allergen From Dust Mite" 100.00 96 100.00 100.00 2.67e-59 GB AAX34047 "Blo t 5.02 allergen [Blomia tropicalis]" 100.00 129 100.00 100.00 2.24e-59 GB ABH06344 "Blo t 21 allergen [Blomia tropicalis]" 100.00 129 100.00 100.00 2.24e-59 GB ABH06345 "Blo t 21 allergen [Blomia tropicalis]" 100.00 129 100.00 100.00 2.24e-59 GB ABH06346 "Blo t 21 allergen [Blomia tropicalis]" 100.00 129 98.96 98.96 1.29e-58 GB ABH06347 "Blo t 21 allergen [Blomia tropicalis]" 100.00 129 98.96 98.96 1.16e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Blomia tropicalis' 40697 Eukaryota Metazoa Blomia tropicalis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Blomia tropicalis . pGEX-4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 0.8 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' $entity 0.8 ug/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _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 pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 43.91 na indirect . . . 0.101329118 water H 1 protons ppm 4.747 na direct . . . 1.0 DSS N 15 'methyl protons' ppm 117.100 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' 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 'a major allergen from dust mite' _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 18 1 ASN H H 7.843 0.04 1 2 18 1 ASN N N 123.171 0.4 1 3 19 2 THR HA H 4.222 0.04 1 4 19 2 THR HB H 4.141 0.04 1 5 19 2 THR HG2 H 1.143 0.04 1 6 19 2 THR CA C 63.013 0.4 1 7 19 2 THR CB C 69.504 0.4 1 8 19 2 THR CG2 C 22.068 0.4 1 9 20 3 ALA H H 8.404 0.04 1 10 20 3 ALA HA H 4.150 0.04 1 11 20 3 ALA HB H 1.285 0.04 1 12 20 3 ALA CA C 54.956 0.4 1 13 20 3 ALA CB C 18.997 0.4 1 14 20 3 ALA N N 125.065 0.4 1 15 21 4 THR H H 7.910 0.04 1 16 21 4 THR HA H 4.235 0.04 1 17 21 4 THR HB H 3.955 0.04 1 18 21 4 THR HG2 H 1.169 0.04 1 19 21 4 THR CA C 64.668 0.4 1 20 21 4 THR CB C 68.923 0.4 1 21 21 4 THR N N 109.840 0.4 1 22 22 5 GLN H H 7.953 0.04 1 23 22 5 GLN HA H 4.051 0.04 1 24 22 5 GLN HB2 H 2.053 0.04 2 25 22 5 GLN HB3 H 2.053 0.04 2 26 22 5 GLN HG2 H 2.350 0.04 2 27 22 5 GLN HG3 H 2.350 0.04 2 28 22 5 GLN CA C 58.164 0.4 1 29 22 5 GLN CB C 28.557 0.4 1 30 22 5 GLN CG C 34.012 0.4 1 31 22 5 GLN N N 122.037 0.4 1 32 23 6 ARG H H 7.922 0.04 1 33 23 6 ARG HA H 4.106 0.04 1 34 23 6 ARG HB2 H 1.728 0.04 2 35 23 6 ARG HB3 H 1.728 0.04 2 36 23 6 ARG HG2 H 1.284 0.04 2 37 23 6 ARG HG3 H 1.284 0.04 2 38 23 6 ARG HD2 H 2.772 0.04 2 39 23 6 ARG HD3 H 2.942 0.04 2 40 23 6 ARG CA C 58.092 0.4 1 41 23 6 ARG CB C 30.147 0.4 1 42 23 6 ARG CG C 26.836 0.4 1 43 23 6 ARG N N 118.944 0.4 1 44 24 7 PHE H H 8.276 0.04 1 45 24 7 PHE N N 116.543 0.4 1 46 25 8 HIS HA H 4.495 0.04 1 47 25 8 HIS HB2 H 3.248 0.04 2 48 25 8 HIS HB3 H 3.284 0.04 2 49 25 8 HIS CA C 60.020 0.4 1 50 25 8 HIS CB C 30.052 0.4 1 51 26 9 GLU H H 8.148 0.04 1 52 26 9 GLU HA H 3.990 0.04 1 53 26 9 GLU HB2 H 1.939 0.04 2 54 26 9 GLU HB3 H 2.018 0.04 2 55 26 9 GLU HG2 H 2.196 0.04 2 56 26 9 GLU HG3 H 2.278 0.04 2 57 26 9 GLU CA C 59.378 0.4 1 58 26 9 GLU CB C 29.312 0.4 1 59 26 9 GLU CG C 36.495 0.4 1 60 26 9 GLU N N 118.298 0.4 1 61 27 10 ILE H H 8.165 0.04 1 62 27 10 ILE HA H 3.964 0.04 1 63 27 10 ILE HB H 2.091 0.04 1 64 27 10 ILE HG12 H 1.386 0.04 2 65 27 10 ILE HG13 H 1.675 0.04 2 66 27 10 ILE HG2 H 1.070 0.04 1 67 27 10 ILE HD1 H 0.788 0.04 1 68 27 10 ILE CA C 63.463 0.4 1 69 27 10 ILE CB C 37.250 0.4 1 70 27 10 ILE CG1 C 29.314 0.4 1 71 27 10 ILE CG2 C 18.851 0.4 1 72 27 10 ILE CD1 C 12.590 0.4 1 73 27 10 ILE N N 121.761 0.4 1 74 28 11 GLU H H 8.541 0.04 1 75 28 11 GLU HA H 3.837 0.04 1 76 28 11 GLU HB2 H 2.144 0.04 2 77 28 11 GLU HB3 H 2.144 0.04 2 78 28 11 GLU HG2 H 2.311 0.04 2 79 28 11 GLU HG3 H 2.311 0.04 2 80 28 11 GLU CA C 60.628 0.4 1 81 28 11 GLU CB C 30.006 0.4 1 82 28 11 GLU CG C 36.969 0.4 1 83 28 11 GLU N N 122.042 0.4 1 84 29 12 LYS H H 7.517 0.04 1 85 29 12 LYS HA H 3.942 0.04 1 86 29 12 LYS HB2 H 1.838 0.04 2 87 29 12 LYS HB3 H 1.838 0.04 2 88 29 12 LYS HG2 H 1.360 0.04 2 89 29 12 LYS HG3 H 1.478 0.04 2 90 29 12 LYS HD2 H 1.668 0.04 2 91 29 12 LYS HD3 H 1.597 0.04 2 92 29 12 LYS HE2 H 2.803 0.04 2 93 29 12 LYS HE3 H 2.853 0.04 2 94 29 12 LYS CA C 59.741 0.4 1 95 29 12 LYS CB C 32.452 0.4 1 96 29 12 LYS CG C 25.187 0.4 1 97 29 12 LYS CE C 41.397 0.4 1 98 29 12 LYS N N 117.967 0.4 1 99 30 13 PHE H H 8.066 0.04 1 100 30 13 PHE HA H 4.429 0.04 1 101 30 13 PHE HB2 H 3.311 0.04 2 102 30 13 PHE HB3 H 3.311 0.04 2 103 30 13 PHE CA C 60.787 0.4 1 104 30 13 PHE CB C 39.211 0.4 1 105 30 13 PHE N N 122.144 0.4 1 106 31 14 LEU H H 8.739 0.04 1 107 31 14 LEU HA H 3.734 0.04 1 108 31 14 LEU HB2 H 1.903 0.04 2 109 31 14 LEU HB3 H 1.969 0.04 2 110 31 14 LEU HG H 1.344 0.04 1 111 31 14 LEU HD1 H 0.898 0.04 2 112 31 14 LEU HD2 H 0.764 0.04 2 113 31 14 LEU CA C 57.764 0.4 1 114 31 14 LEU CB C 41.436 0.4 1 115 31 14 LEU CG C 27.145 0.4 1 116 31 14 LEU CD1 C 26.942 0.4 2 117 31 14 LEU N N 119.404 0.4 1 118 32 15 LEU H H 7.736 0.04 1 119 32 15 LEU HA H 3.960 0.04 1 120 32 15 LEU HB2 H 1.649 0.04 2 121 32 15 LEU HB3 H 1.752 0.04 2 122 32 15 LEU HG H 1.594 0.04 1 123 32 15 LEU HD1 H 0.829 0.04 2 124 32 15 LEU HD2 H 0.829 0.04 2 125 32 15 LEU CA C 58.332 0.4 1 126 32 15 LEU CB C 41.962 0.4 1 127 32 15 LEU CG C 26.951 0.4 1 128 32 15 LEU CD1 C 24.940 0.4 2 129 32 15 LEU CD2 C 23.912 0.4 2 130 32 15 LEU N N 121.073 0.4 1 131 33 16 HIS H H 7.681 0.04 1 132 33 16 HIS HA H 4.346 0.04 1 133 33 16 HIS HB2 H 3.129 0.04 2 134 33 16 HIS HB3 H 3.261 0.04 2 135 33 16 HIS CA C 59.645 0.4 1 136 33 16 HIS CB C 30.301 0.4 1 137 33 16 HIS N N 118.629 0.4 1 138 34 17 ILE H H 8.502 0.04 1 139 34 17 ILE HA H 3.805 0.04 1 140 34 17 ILE HB H 1.455 0.04 1 141 34 17 ILE HG12 H 0.933 0.04 2 142 34 17 ILE HG13 H 1.208 0.04 2 143 34 17 ILE HG2 H 0.655 0.04 1 144 34 17 ILE HD1 H 0.605 0.04 1 145 34 17 ILE CA C 63.507 0.4 1 146 34 17 ILE CB C 37.445 0.4 1 147 34 17 ILE CG1 C 29.116 0.4 1 148 34 17 ILE CG2 C 18.752 0.4 1 149 34 17 ILE CD1 C 13.770 0.4 1 150 34 17 ILE N N 118.602 0.4 1 151 35 18 THR H H 7.726 0.04 1 152 35 18 THR HA H 4.116 0.04 1 153 35 18 THR HB H 3.585 0.04 1 154 35 18 THR HG2 H 1.062 0.04 1 155 35 18 THR CA C 68.694 0.4 1 156 35 18 THR CB C 68.694 0.4 1 157 35 18 THR CG2 C 21.280 0.4 1 158 35 18 THR N N 117.776 0.4 1 159 36 19 HIS H H 7.177 0.04 1 160 36 19 HIS HA H 4.401 0.04 1 161 36 19 HIS HB2 H 3.191 0.04 2 162 36 19 HIS HB3 H 3.191 0.04 2 163 36 19 HIS CA C 58.786 0.4 1 164 36 19 HIS CB C 29.070 0.4 1 165 36 19 HIS N N 118.130 0.4 1 166 37 20 GLU H H 7.335 0.04 1 167 37 20 GLU HA H 4.050 0.04 1 168 37 20 GLU HB2 H 1.950 0.04 2 169 37 20 GLU HB3 H 2.033 0.04 2 170 37 20 GLU HG2 H 2.133 0.04 2 171 37 20 GLU HG3 H 2.133 0.04 2 172 37 20 GLU CA C 59.557 0.4 1 173 37 20 GLU CB C 30.056 0.4 1 174 37 20 GLU CG C 37.137 0.4 1 175 37 20 GLU N N 119.301 0.4 1 176 38 21 VAL H H 8.385 0.04 1 177 38 21 VAL HA H 3.422 0.04 1 178 38 21 VAL HB H 2.066 0.04 1 179 38 21 VAL HG1 H 0.853 0.04 2 180 38 21 VAL HG2 H 0.751 0.04 2 181 38 21 VAL CA C 67.049 0.4 1 182 38 21 VAL CB C 31.373 0.4 1 183 38 21 VAL CG1 C 23.928 0.4 2 184 38 21 VAL CG2 C 21.662 0.4 2 185 38 21 VAL N N 122.744 0.4 1 186 39 22 ASP H H 8.054 0.04 1 187 39 22 ASP HA H 4.147 0.04 1 188 39 22 ASP HB2 H 2.573 0.04 2 189 39 22 ASP HB3 H 2.856 0.04 2 190 39 22 ASP CA C 57.726 0.4 1 191 39 22 ASP CB C 40.387 0.4 1 192 39 22 ASP N N 120.471 0.4 1 193 40 23 ASP H H 7.587 0.04 1 194 40 23 ASP HA H 4.420 0.04 1 195 40 23 ASP HB2 H 2.618 0.04 2 196 40 23 ASP HB3 H 2.618 0.04 2 197 40 23 ASP CA C 57.487 0.4 1 198 40 23 ASP CB C 41.174 0.4 1 199 40 23 ASP N N 118.541 0.4 1 200 41 24 LEU H H 8.032 0.04 1 201 41 24 LEU HA H 4.168 0.04 1 202 41 24 LEU HB2 H 1.658 0.04 2 203 41 24 LEU HB3 H 1.922 0.04 2 204 41 24 LEU HG H 1.596 0.04 1 205 41 24 LEU HD1 H 0.881 0.04 2 206 41 24 LEU HD2 H 0.746 0.04 2 207 41 24 LEU CA C 57.707 0.4 1 208 41 24 LEU CB C 41.909 0.4 1 209 41 24 LEU CG C 27.232 0.4 1 210 41 24 LEU CD1 C 25.213 0.4 2 211 41 24 LEU N N 123.241 0.4 1 212 42 25 GLU H H 8.010 0.04 1 213 42 25 GLU HA H 3.920 0.04 1 214 42 25 GLU HB2 H 1.963 0.04 2 215 42 25 GLU HB3 H 2.178 0.04 2 216 42 25 GLU HG2 H 2.448 0.04 2 217 42 25 GLU HG3 H 2.448 0.04 2 218 42 25 GLU CA C 59.082 0.4 1 219 42 25 GLU CB C 29.863 0.4 1 220 42 25 GLU CG C 37.285 0.4 1 221 42 25 GLU N N 117.508 0.4 1 222 43 26 LYS H H 7.596 0.04 1 223 43 26 LYS HA H 4.243 0.04 1 224 43 26 LYS HB2 H 1.922 0.04 2 225 43 26 LYS HB3 H 1.988 0.04 2 226 43 26 LYS HG2 H 1.407 0.04 2 227 43 26 LYS HG3 H 1.407 0.04 2 228 43 26 LYS HD2 H 1.563 0.04 2 229 43 26 LYS HD3 H 1.660 0.04 2 230 43 26 LYS HE2 H 2.917 0.04 2 231 43 26 LYS HE3 H 2.917 0.04 2 232 43 26 LYS CA C 58.251 0.4 1 233 43 26 LYS CB C 33.507 0.4 1 234 43 26 LYS CG C 25.416 0.4 1 235 43 26 LYS CD C 29.454 0.4 1 236 43 26 LYS CE C 42.402 0.4 1 237 43 26 LYS N N 117.032 0.4 1 238 44 27 THR H H 8.227 0.04 1 239 44 27 THR HA H 4.271 0.04 1 240 44 27 THR HB H 4.190 0.04 1 241 44 27 THR HG2 H 1.233 0.04 1 242 44 27 THR CA C 62.820 0.4 1 243 44 27 THR CB C 70.733 0.4 1 244 44 27 THR CG2 C 21.520 0.4 1 245 44 27 THR N N 110.288 0.4 1 246 45 28 GLY H H 8.727 0.04 1 247 45 28 GLY HA2 H 3.861 0.04 2 248 45 28 GLY HA3 H 3.861 0.04 2 249 45 28 GLY CA C 46.661 0.4 1 250 45 28 GLY N N 112.257 0.4 1 251 46 29 ASN H H 7.716 0.04 1 252 46 29 ASN HA H 4.469 0.04 1 253 46 29 ASN HB2 H 2.727 0.04 2 254 46 29 ASN HB3 H 2.727 0.04 2 255 46 29 ASN CA C 54.297 0.4 1 256 46 29 ASN CB C 39.110 0.4 1 257 46 29 ASN N N 118.416 0.4 1 258 47 30 LYS H H 8.770 0.04 1 259 47 30 LYS HA H 3.988 0.04 1 260 47 30 LYS HB2 H 1.836 0.04 2 261 47 30 LYS HB3 H 1.836 0.04 2 262 47 30 LYS HG2 H 1.362 0.04 2 263 47 30 LYS HG3 H 1.453 0.04 2 264 47 30 LYS HD2 H 1.536 0.04 2 265 47 30 LYS HD3 H 1.637 0.04 2 266 47 30 LYS HE2 H 2.999 0.04 2 267 47 30 LYS HE3 H 2.999 0.04 2 268 47 30 LYS CA C 59.191 0.4 1 269 47 30 LYS CB C 32.513 0.4 1 270 47 30 LYS CG C 25.285 0.4 1 271 47 30 LYS CD C 29.255 0.4 1 272 47 30 LYS CE C 41.363 0.4 1 273 47 30 LYS N N 126.481 0.4 1 274 48 31 ASP H H 8.229 0.04 1 275 48 31 ASP HA H 4.467 0.04 1 276 48 31 ASP HB2 H 2.780 0.04 2 277 48 31 ASP HB3 H 2.652 0.04 2 278 48 31 ASP CA C 57.635 0.4 1 279 48 31 ASP CB C 40.444 0.4 1 280 48 31 ASP N N 121.710 0.4 1 281 49 32 GLU H H 8.048 0.04 1 282 49 32 GLU HA H 4.357 0.04 1 283 49 32 GLU HB2 H 1.921 0.04 2 284 49 32 GLU HB3 H 2.004 0.04 2 285 49 32 GLU HG2 H 2.169 0.04 2 286 49 32 GLU HG3 H 2.262 0.04 2 287 49 32 GLU N N 121.695 0.4 1 288 50 33 LYS H H 7.975 0.04 1 289 50 33 LYS HA H 3.651 0.04 1 290 50 33 LYS HB2 H 1.846 0.04 2 291 50 33 LYS HB3 H 1.846 0.04 2 292 50 33 LYS HG2 H 1.149 0.04 2 293 50 33 LYS HG3 H 1.314 0.04 2 294 50 33 LYS HD2 H 1.612 0.04 2 295 50 33 LYS HD3 H 1.612 0.04 2 296 50 33 LYS HE2 H 2.882 0.04 2 297 50 33 LYS HE3 H 3.100 0.04 2 298 50 33 LYS CA C 60.837 0.4 1 299 50 33 LYS CB C 32.967 0.4 1 300 50 33 LYS CG C 25.470 0.4 1 301 50 33 LYS CD C 30.463 0.4 1 302 50 33 LYS N N 120.099 0.4 1 303 51 34 ALA H H 7.614 0.04 1 304 51 34 ALA HA H 3.989 0.04 1 305 51 34 ALA HB H 1.454 0.04 1 306 51 34 ALA CA C 55.393 0.4 1 307 51 34 ALA CB C 18.212 0.4 1 308 51 34 ALA N N 118.238 0.4 1 309 52 35 ARG H H 7.883 0.04 1 310 52 35 ARG HA H 3.901 0.04 1 311 52 35 ARG HB2 H 1.809 0.04 2 312 52 35 ARG HB3 H 1.984 0.04 2 313 52 35 ARG HG2 H 1.430 0.04 2 314 52 35 ARG HG3 H 1.626 0.04 2 315 52 35 ARG HD2 H 2.985 0.04 2 316 52 35 ARG HD3 H 3.310 0.04 2 317 52 35 ARG CA C 60.050 0.4 1 318 52 35 ARG CB C 30.411 0.4 1 319 52 35 ARG CG C 27.627 0.4 1 320 52 35 ARG CD C 42.999 0.4 1 321 52 35 ARG N N 120.311 0.4 1 322 53 36 LEU H H 8.553 0.04 1 323 53 36 LEU HA H 3.946 0.04 1 324 53 36 LEU HB2 H 1.744 0.04 2 325 53 36 LEU HB3 H 1.934 0.04 2 326 53 36 LEU HG H 1.098 0.04 1 327 53 36 LEU HD1 H 0.795 0.04 2 328 53 36 LEU HD2 H 0.736 0.04 2 329 53 36 LEU CA C 58.489 0.4 1 330 53 36 LEU CB C 42.442 0.4 1 331 53 36 LEU CG C 27.565 0.4 1 332 53 36 LEU CD1 C 26.612 0.4 2 333 53 36 LEU CD2 C 23.736 0.4 2 334 53 36 LEU N N 119.541 0.4 1 335 54 37 LEU H H 8.341 0.04 1 336 54 37 LEU HA H 4.065 0.04 1 337 54 37 LEU HB2 H 1.800 0.04 2 338 54 37 LEU HB3 H 1.800 0.04 2 339 54 37 LEU HG H 1.518 0.04 1 340 54 37 LEU HD1 H 0.816 0.04 2 341 54 37 LEU HD2 H 0.816 0.04 2 342 54 37 LEU CA C 58.642 0.4 1 343 54 37 LEU CB C 41.319 0.4 1 344 54 37 LEU CG C 26.927 0.4 1 345 54 37 LEU CD1 C 25.572 0.4 2 346 54 37 LEU CD2 C 23.804 0.4 2 347 54 37 LEU N N 117.789 0.4 1 348 55 38 ARG H H 7.864 0.04 1 349 55 38 ARG HA H 4.068 0.04 1 350 55 38 ARG HB2 H 2.012 0.04 2 351 55 38 ARG HB3 H 2.012 0.04 2 352 55 38 ARG HG2 H 1.534 0.04 2 353 55 38 ARG HG3 H 1.760 0.04 2 354 55 38 ARG HD2 H 3.189 0.04 2 355 55 38 ARG HD3 H 3.189 0.04 2 356 55 38 ARG CA C 60.325 0.4 1 357 55 38 ARG CB C 30.070 0.4 1 358 55 38 ARG CG C 27.822 0.4 1 359 55 38 ARG CD C 43.755 0.4 1 360 55 38 ARG N N 121.176 0.4 1 361 56 39 GLU H H 8.390 0.04 1 362 56 39 GLU HA H 4.060 0.04 1 363 56 39 GLU HB2 H 2.173 0.04 2 364 56 39 GLU HB3 H 2.293 0.04 2 365 56 39 GLU HG2 H 2.293 0.04 2 366 56 39 GLU HG3 H 2.473 0.04 2 367 56 39 GLU CA C 59.894 0.4 1 368 56 39 GLU CB C 29.901 0.4 1 369 56 39 GLU CG C 36.575 0.4 1 370 56 39 GLU N N 119.256 0.4 1 371 57 40 LEU H H 8.802 0.04 1 372 57 40 LEU HA H 4.128 0.04 1 373 57 40 LEU HB2 H 1.941 0.04 2 374 57 40 LEU HB3 H 2.153 0.04 2 375 57 40 LEU HG H 1.326 0.04 1 376 57 40 LEU HD1 H 0.940 0.04 2 377 57 40 LEU HD2 H 0.676 0.04 2 378 57 40 LEU CA C 58.621 0.4 1 379 57 40 LEU CB C 42.229 0.4 1 380 57 40 LEU CG C 27.583 0.4 1 381 57 40 LEU CD1 C 26.008 0.4 2 382 57 40 LEU CD2 C 24.211 0.4 2 383 57 40 LEU N N 120.312 0.4 1 384 58 41 THR H H 8.182 0.04 1 385 58 41 THR HA H 4.341 0.04 1 386 58 41 THR HB H 4.014 0.04 1 387 58 41 THR HG2 H 1.247 0.04 1 388 58 41 THR CA C 67.542 0.4 1 389 58 41 THR CB C 69.157 0.4 1 390 58 41 THR CG2 C 21.832 0.4 1 391 58 41 THR N N 117.791 0.4 1 392 59 42 VAL H H 7.978 0.04 1 393 59 42 VAL HA H 3.723 0.04 1 394 59 42 VAL HB H 2.111 0.04 1 395 59 42 VAL HG1 H 0.993 0.04 2 396 59 42 VAL HG2 H 0.831 0.04 2 397 59 42 VAL CA C 66.855 0.4 1 398 59 42 VAL N N 123.554 0.4 1 399 60 43 SER H H 7.715 0.04 1 400 60 43 SER HA H 4.155 0.04 1 401 60 43 SER HB2 H 3.661 0.04 2 402 60 43 SER HB3 H 3.977 0.04 2 403 60 43 SER CA C 63.412 0.4 1 404 60 43 SER N N 116.859 0.4 1 405 61 44 GLU H H 8.517 0.04 1 406 61 44 GLU HA H 3.626 0.04 1 407 61 44 GLU HB2 H 2.062 0.04 2 408 61 44 GLU HB3 H 2.149 0.04 2 409 61 44 GLU HG2 H 2.260 0.04 2 410 61 44 GLU HG3 H 2.260 0.04 2 411 61 44 GLU CA C 60.502 0.4 1 412 61 44 GLU CB C 29.794 0.4 1 413 61 44 GLU CG C 35.783 0.4 1 414 61 44 GLU N N 124.072 0.4 1 415 62 45 ALA H H 7.853 0.04 1 416 62 45 ALA HA H 4.149 0.04 1 417 62 45 ALA HB H 1.468 0.04 1 418 62 45 ALA CA C 55.226 0.4 1 419 62 45 ALA CB C 17.845 0.4 1 420 62 45 ALA N N 120.467 0.4 1 421 63 46 PHE H H 7.946 0.04 1 422 63 46 PHE HA H 4.265 0.04 1 423 63 46 PHE HB2 H 3.236 0.04 2 424 63 46 PHE HB3 H 3.274 0.04 2 425 63 46 PHE CA C 61.536 0.4 1 426 63 46 PHE CB C 39.192 0.4 1 427 63 46 PHE N N 119.936 0.4 1 428 64 47 ILE H H 8.595 0.04 1 429 64 47 ILE HA H 3.620 0.04 1 430 64 47 ILE HB H 2.094 0.04 1 431 64 47 ILE HG12 H 1.074 0.04 2 432 64 47 ILE HG13 H 1.996 0.04 2 433 64 47 ILE HG2 H 0.911 0.04 1 434 64 47 ILE HD1 H 0.841 0.04 1 435 64 47 ILE CA C 66.358 0.4 1 436 64 47 ILE CB C 38.381 0.4 1 437 64 47 ILE CG1 C 29.536 0.4 1 438 64 47 ILE CG2 C 18.936 0.4 1 439 64 47 ILE CD1 C 14.680 0.4 1 440 64 47 ILE N N 122.630 0.4 1 441 65 48 GLU H H 9.078 0.04 1 442 65 48 GLU HA H 4.589 0.04 1 443 65 48 GLU HB2 H 1.945 0.04 2 444 65 48 GLU HB3 H 2.016 0.04 2 445 65 48 GLU HG2 H 2.195 0.04 2 446 65 48 GLU HG3 H 2.277 0.04 2 447 65 48 GLU CA C 59.356 0.4 1 448 65 48 GLU CB C 29.601 0.4 1 449 65 48 GLU CG C 35.743 0.4 1 450 65 48 GLU N N 120.257 0.4 1 451 66 49 GLY H H 8.379 0.04 1 452 66 49 GLY HA2 H 3.799 0.04 2 453 66 49 GLY HA3 H 3.799 0.04 2 454 66 49 GLY CA C 47.153 0.4 1 455 66 49 GLY N N 108.368 0.4 1 456 67 50 SER H H 7.694 0.04 1 457 67 50 SER HA H 3.988 0.04 1 458 67 50 SER HB2 H 3.408 0.04 2 459 67 50 SER HB3 H 3.408 0.04 2 460 67 50 SER CA C 62.501 0.4 1 461 67 50 SER CB C 63.441 0.4 1 462 67 50 SER N N 119.358 0.4 1 463 68 51 ARG H H 8.684 0.04 1 464 68 51 ARG HA H 3.908 0.04 1 465 68 51 ARG HB2 H 1.961 0.04 2 466 68 51 ARG HB3 H 2.057 0.04 2 467 68 51 ARG HG2 H 1.371 0.04 2 468 68 51 ARG HG3 H 1.823 0.04 2 469 68 51 ARG HD2 H 2.991 0.04 2 470 68 51 ARG HD3 H 3.256 0.04 2 471 68 51 ARG CA C 61.041 0.4 1 472 68 51 ARG CB C 30.757 0.4 1 473 68 51 ARG CG C 30.745 0.4 1 474 68 51 ARG CD C 43.835 0.4 1 475 68 51 ARG N N 121.212 0.4 1 476 69 52 GLY H H 8.068 0.04 1 477 69 52 GLY HA2 H 3.820 0.04 2 478 69 52 GLY HA3 H 3.820 0.04 2 479 69 52 GLY CA C 47.263 0.4 1 480 69 52 GLY N N 124.556 0.4 1 481 70 53 TYR H H 7.337 0.04 1 482 70 53 TYR HA H 4.069 0.04 1 483 70 53 TYR HB2 H 2.732 0.04 2 484 70 53 TYR HB3 H 2.926 0.04 2 485 70 53 TYR CA C 60.820 0.4 1 486 70 53 TYR CB C 37.747 0.4 1 487 70 53 TYR N N 123.123 0.4 1 488 71 54 PHE H H 7.965 0.04 1 489 71 54 PHE HA H 3.667 0.04 1 490 71 54 PHE HB2 H 2.988 0.04 2 491 71 54 PHE HB3 H 3.110 0.04 2 492 71 54 PHE CA C 60.489 0.4 1 493 71 54 PHE CB C 38.749 0.4 1 494 71 54 PHE N N 117.809 0.4 1 495 72 55 GLN H H 8.522 0.04 1 496 72 55 GLN HA H 3.858 0.04 1 497 72 55 GLN HB2 H 1.885 0.04 2 498 72 55 GLN HB3 H 2.190 0.04 2 499 72 55 GLN HG2 H 2.292 0.04 2 500 72 55 GLN HG3 H 2.621 0.04 2 501 72 55 GLN CA C 59.608 0.4 1 502 72 55 GLN CB C 28.996 0.4 1 503 72 55 GLN CG C 35.124 0.4 1 504 72 55 GLN N N 115.519 0.4 1 505 73 56 ARG H H 7.677 0.04 1 506 73 56 ARG HA H 3.872 0.04 1 507 73 56 ARG HB2 H 1.819 0.04 2 508 73 56 ARG HB3 H 1.848 0.04 2 509 73 56 ARG HG2 H 1.388 0.04 2 510 73 56 ARG HG3 H 1.738 0.04 2 511 73 56 ARG HD2 H 3.133 0.04 2 512 73 56 ARG CA C 59.921 0.4 1 513 73 56 ARG CB C 30.086 0.4 1 514 73 56 ARG CG C 27.976 0.4 1 515 73 56 ARG CD C 43.814 0.4 1 516 73 56 ARG N N 118.947 0.4 1 517 74 57 GLU H H 7.897 0.04 1 518 74 57 GLU HA H 3.682 0.04 1 519 74 57 GLU HB2 H 1.499 0.04 2 520 74 57 GLU HB3 H 1.251 0.04 2 521 74 57 GLU HG2 H 1.400 0.04 2 522 74 57 GLU HG3 H 1.402 0.04 2 523 74 57 GLU CA C 58.934 0.4 1 524 74 57 GLU CB C 29.693 0.4 1 525 74 57 GLU CG C 36.363 0.4 1 526 74 57 GLU N N 121.204 0.4 1 527 75 58 LEU H H 7.746 0.04 1 528 75 58 LEU HA H 4.060 0.04 1 529 75 58 LEU HB2 H 1.691 0.04 2 530 75 58 LEU HB3 H 1.796 0.04 2 531 75 58 LEU HG H 1.484 0.04 1 532 75 58 LEU HD1 H 1.108 0.04 2 533 75 58 LEU HD2 H 0.758 0.04 2 534 75 58 LEU CA C 56.894 0.4 1 535 75 58 LEU CB C 42.330 0.4 1 536 75 58 LEU CG C 28.170 0.4 1 537 75 58 LEU CD1 C 25.979 0.4 2 538 75 58 LEU CD2 C 24.906 0.4 2 539 75 58 LEU N N 115.348 0.4 1 540 76 59 LYS H H 7.233 0.04 1 541 76 59 LYS HA H 4.200 0.04 1 542 76 59 LYS HB2 H 1.914 0.04 2 543 76 59 LYS HB3 H 2.136 0.04 2 544 76 59 LYS HG2 H 1.417 0.04 2 545 76 59 LYS HG3 H 1.605 0.04 2 546 76 59 LYS HD2 H 1.770 0.04 2 547 76 59 LYS HD3 H 1.770 0.04 2 548 76 59 LYS HE2 H 2.880 0.04 2 549 76 59 LYS HE3 H 2.880 0.04 2 550 76 59 LYS CA C 56.608 0.4 1 551 76 59 LYS CB C 32.883 0.4 1 552 76 59 LYS CG C 25.236 0.4 1 553 76 59 LYS CD C 29.286 0.4 1 554 76 59 LYS CE C 42.362 0.4 1 555 76 59 LYS N N 117.429 0.4 1 556 77 60 ARG H H 7.701 0.04 1 557 77 60 ARG HA H 4.126 0.04 1 558 77 60 ARG HB2 H 1.958 0.04 2 559 77 60 ARG HB3 H 2.209 0.04 2 560 77 60 ARG HG2 H 1.719 0.04 2 561 77 60 ARG HG3 H 1.849 0.04 2 562 77 60 ARG HD2 H 3.212 0.04 2 563 77 60 ARG HD3 H 3.349 0.04 2 564 77 60 ARG CA C 57.699 0.4 1 565 77 60 ARG CB C 31.798 0.4 1 566 77 60 ARG CG C 27.863 0.4 1 567 77 60 ARG N N 120.555 0.4 1 568 78 61 THR H H 8.638 0.04 1 569 78 61 THR HA H 4.414 0.04 1 570 78 61 THR HB H 4.287 0.04 1 571 78 61 THR HG2 H 1.201 0.04 1 572 78 61 THR CA C 62.557 0.4 1 573 78 61 THR CB C 69.221 0.4 1 574 78 61 THR CG2 C 22.002 0.4 1 575 78 61 THR N N 111.768 0.4 1 576 79 62 ASP H H 8.465 0.04 1 577 79 62 ASP HA H 4.632 0.04 1 578 79 62 ASP HB2 H 2.445 0.04 2 579 79 62 ASP HB3 H 2.913 0.04 2 580 79 62 ASP CA C 52.962 0.4 1 581 79 62 ASP CB C 40.246 0.4 1 582 79 62 ASP N N 120.616 0.4 1 583 80 63 LEU H H 7.157 0.04 1 584 80 63 LEU HA H 4.245 0.04 1 585 80 63 LEU HB2 H 1.570 0.04 2 586 80 63 LEU HB3 H 1.612 0.04 2 587 80 63 LEU HG H 1.463 0.04 1 588 80 63 LEU HD1 H 0.953 0.04 2 589 80 63 LEU HD2 H 0.867 0.04 2 590 80 63 LEU CA C 55.212 0.4 1 591 80 63 LEU CB C 43.795 0.4 1 592 80 63 LEU CG C 26.232 0.4 1 593 80 63 LEU CD1 C 26.232 0.4 2 594 80 63 LEU CD2 C 24.235 0.4 2 595 80 63 LEU N N 120.063 0.4 1 596 81 64 ASP H H 8.926 0.04 1 597 81 64 ASP HA H 4.569 0.04 1 598 81 64 ASP HB2 H 2.592 0.04 2 599 81 64 ASP HB3 H 2.844 0.04 2 600 81 64 ASP CA C 53.977 0.4 1 601 81 64 ASP CB C 42.800 0.4 1 602 81 64 ASP N N 125.396 0.4 1 603 82 65 LEU H H 8.281 0.04 1 604 82 65 LEU HA H 3.838 0.04 1 605 82 65 LEU HB2 H 1.537 0.04 2 606 82 65 LEU HB3 H 1.612 0.04 2 607 82 65 LEU HG H 1.433 0.04 1 608 82 65 LEU HD1 H 0.818 0.04 2 609 82 65 LEU HD2 H 0.818 0.04 2 610 82 65 LEU CA C 58.821 0.4 1 611 82 65 LEU CB C 42.195 0.4 1 612 82 65 LEU CG C 27.077 0.4 1 613 82 65 LEU CD1 C 24.968 0.4 2 614 82 65 LEU CD2 C 24.010 0.4 2 615 82 65 LEU N N 122.508 0.4 1 616 83 66 LEU H H 8.149 0.04 1 617 83 66 LEU HA H 4.072 0.04 1 618 83 66 LEU HB2 H 1.593 0.04 2 619 83 66 LEU HB3 H 1.593 0.04 2 620 83 66 LEU HD1 H 0.851 0.04 2 621 83 66 LEU HD2 H 0.788 0.04 2 622 83 66 LEU CA C 58.028 0.4 1 623 83 66 LEU CB C 41.351 0.4 1 624 83 66 LEU CG C 27.386 0.4 1 625 83 66 LEU CD1 C 24.390 0.4 2 626 83 66 LEU N N 119.413 0.4 1 627 84 67 GLU H H 7.725 0.04 1 628 84 67 GLU HA H 3.846 0.04 1 629 84 67 GLU HB2 H 1.791 0.04 2 630 84 67 GLU HB3 H 1.791 0.04 2 631 84 67 GLU HG2 H 2.030 0.04 2 632 84 67 GLU HG3 H 2.215 0.04 2 633 84 67 GLU CA C 58.523 0.4 1 634 84 67 GLU CB C 30.212 0.4 1 635 84 67 GLU CG C 36.502 0.4 1 636 84 67 GLU N N 119.941 0.4 1 637 85 68 LYS H H 8.117 0.04 1 638 85 68 LYS HA H 3.801 0.04 1 639 85 68 LYS HB2 H 1.675 0.04 2 640 85 68 LYS HB3 H 1.888 0.04 2 641 85 68 LYS HG2 H 1.235 0.04 2 642 85 68 LYS HG3 H 1.334 0.04 2 643 85 68 LYS HD2 H 1.619 0.04 2 644 85 68 LYS HD3 H 1.553 0.04 2 645 85 68 LYS HE2 H 2.897 0.04 2 646 85 68 LYS HE3 H 2.988 0.04 2 647 85 68 LYS CA C 60.820 0.4 1 648 85 68 LYS CB C 32.915 0.4 1 649 85 68 LYS CD C 27.767 0.4 1 650 85 68 LYS CE C 42.467 0.4 1 651 85 68 LYS N N 119.400 0.4 1 652 86 69 PHE H H 7.975 0.04 1 653 86 69 PHE HA H 4.289 0.04 1 654 86 69 PHE HB2 H 3.163 0.04 2 655 86 69 PHE HB3 H 3.163 0.04 2 656 86 69 PHE CA C 60.869 0.4 1 657 86 69 PHE CB C 38.755 0.4 1 658 86 69 PHE N N 117.969 0.4 1 659 87 70 ASN H H 8.259 0.04 1 660 87 70 ASN HA H 4.361 0.04 1 661 87 70 ASN HB2 H 2.595 0.04 2 662 87 70 ASN HB3 H 2.801 0.04 2 663 87 70 ASN CA C 56.268 0.4 1 664 87 70 ASN CB C 38.098 0.4 1 665 87 70 ASN N N 118.904 0.4 1 666 88 71 PHE H H 8.618 0.04 1 667 88 71 PHE HA H 4.266 0.04 1 668 88 71 PHE HB2 H 2.991 0.04 2 669 88 71 PHE HB3 H 3.251 0.04 2 670 88 71 PHE CA C 59.787 0.4 1 671 88 71 PHE CB C 38.030 0.4 1 672 88 71 PHE N N 121.068 0.4 1 673 89 72 GLU H H 8.709 0.04 1 674 89 72 GLU HA H 3.853 0.04 1 675 89 72 GLU HB2 H 1.859 0.04 2 676 89 72 GLU HB3 H 2.135 0.04 2 677 89 72 GLU HG2 H 2.605 0.04 2 678 89 72 GLU HG3 H 2.605 0.04 2 679 89 72 GLU CA C 60.497 0.4 1 680 89 72 GLU CB C 29.511 0.4 1 681 89 72 GLU CG C 38.079 0.4 1 682 89 72 GLU N N 120.500 0.4 1 683 90 73 ALA H H 8.158 0.04 1 684 90 73 ALA HA H 4.038 0.04 1 685 90 73 ALA HB H 1.259 0.04 1 686 90 73 ALA CA C 55.001 0.4 1 687 90 73 ALA CB C 17.948 0.4 1 688 90 73 ALA N N 123.117 0.4 1 689 91 74 ALA H H 7.841 0.04 1 690 91 74 ALA HA H 3.951 0.04 1 691 91 74 ALA HB H 0.698 0.04 1 692 91 74 ALA CA C 55.279 0.4 1 693 91 74 ALA CB C 17.666 0.4 1 694 91 74 ALA N N 122.919 0.4 1 695 92 75 LEU H H 8.091 0.04 1 696 92 75 LEU HA H 4.047 0.04 1 697 92 75 LEU HB2 H 1.694 0.04 2 698 92 75 LEU HB3 H 1.848 0.04 2 699 92 75 LEU HG H 1.551 0.04 1 700 92 75 LEU HD1 H 1.042 0.04 2 701 92 75 LEU HD2 H 0.967 0.04 2 702 92 75 LEU CA C 58.459 0.4 1 703 92 75 LEU CB C 42.159 0.4 1 704 92 75 LEU CG C 31.147 0.4 1 705 92 75 LEU CD1 C 26.969 0.4 2 706 92 75 LEU CD2 C 25.124 0.4 2 707 92 75 LEU N N 119.956 0.4 1 708 93 76 ALA H H 7.774 0.04 1 709 93 76 ALA HA H 4.130 0.04 1 710 93 76 ALA HB H 1.451 0.04 1 711 93 76 ALA CA C 55.404 0.4 1 712 93 76 ALA CB C 17.870 0.4 1 713 93 76 ALA N N 120.763 0.4 1 714 94 77 THR H H 8.188 0.04 1 715 94 77 THR HA H 4.234 0.04 1 716 94 77 THR HB H 3.826 0.04 1 717 94 77 THR HG2 H 1.078 0.04 1 718 94 77 THR CA C 67.364 0.4 1 719 94 77 THR CB C 68.779 0.4 1 720 94 77 THR CG2 C 22.025 0.4 1 721 94 77 THR N N 117.510 0.4 1 722 95 78 GLY H H 8.547 0.04 1 723 95 78 GLY HA2 H 3.459 0.04 2 724 95 78 GLY HA3 H 3.459 0.04 2 725 95 78 GLY CA C 48.150 0.4 1 726 95 78 GLY N N 110.009 0.4 1 727 96 79 ASP H H 8.548 0.04 1 728 96 79 ASP HA H 4.268 0.04 1 729 96 79 ASP HB2 H 2.480 0.04 2 730 96 79 ASP HB3 H 2.802 0.04 2 731 96 79 ASP CA C 57.936 0.4 1 732 96 79 ASP CB C 40.640 0.4 1 733 96 79 ASP N N 121.634 0.4 1 734 97 80 LEU H H 7.618 0.04 1 735 97 80 LEU HA H 4.008 0.04 1 736 97 80 LEU HB2 H 1.705 0.04 2 737 97 80 LEU HB3 H 1.822 0.04 2 738 97 80 LEU HG H 1.658 0.04 1 739 97 80 LEU HD1 H 0.846 0.04 2 740 97 80 LEU HD2 H 0.811 0.04 2 741 97 80 LEU CA C 58.442 0.4 1 742 97 80 LEU CB C 41.929 0.4 1 743 97 80 LEU CG C 27.016 0.4 1 744 97 80 LEU CD1 C 25.168 0.4 2 745 97 80 LEU CD2 C 23.982 0.4 2 746 97 80 LEU N N 122.599 0.4 1 747 98 81 LEU H H 8.224 0.04 1 748 98 81 LEU HA H 4.031 0.04 1 749 98 81 LEU HB2 H 1.730 0.04 2 750 98 81 LEU HB3 H 1.730 0.04 2 751 98 81 LEU HG H 1.165 0.04 1 752 98 81 LEU HD1 H 0.818 0.04 2 753 98 81 LEU HD2 H 0.618 0.04 2 754 98 81 LEU CA C 57.808 0.4 1 755 98 81 LEU CB C 42.361 0.4 1 756 98 81 LEU CG C 26.728 0.4 1 757 98 81 LEU CD1 C 23.338 0.4 2 758 98 81 LEU N N 119.913 0.4 1 759 99 82 LEU H H 8.359 0.04 1 760 99 82 LEU HA H 3.975 0.04 1 761 99 82 LEU HB2 H 1.835 0.04 2 762 99 82 LEU HB3 H 1.835 0.04 2 763 99 82 LEU HG H 1.635 0.04 1 764 99 82 LEU HD1 H 0.915 0.04 2 765 99 82 LEU HD2 H 0.893 0.04 2 766 99 82 LEU CA C 58.069 0.4 1 767 99 82 LEU CB C 42.165 0.4 1 768 99 82 LEU CG C 27.045 0.4 1 769 99 82 LEU CD1 C 25.629 0.4 2 770 99 82 LEU CD2 C 24.235 0.4 2 771 99 82 LEU N N 118.616 0.4 1 772 100 83 LYS H H 7.566 0.04 1 773 100 83 LYS HA H 3.884 0.04 1 774 100 83 LYS HB2 H 1.903 0.04 2 775 100 83 LYS HB3 H 1.964 0.04 2 776 100 83 LYS HG2 H 1.372 0.04 2 777 100 83 LYS HG3 H 1.555 0.04 2 778 100 83 LYS HD2 H 1.622 0.04 2 779 100 83 LYS HD3 H 1.740 0.04 2 780 100 83 LYS HE2 H 2.919 0.04 2 781 100 83 LYS HE3 H 2.919 0.04 2 782 100 83 LYS CA C 60.267 0.4 1 783 100 83 LYS CB C 32.171 0.4 1 784 100 83 LYS CG C 25.180 0.4 1 785 100 83 LYS CD C 29.588 0.4 1 786 100 83 LYS CE C 42.296 0.4 1 787 100 83 LYS N N 118.988 0.4 1 788 101 84 ASP H H 7.743 0.04 1 789 101 84 ASP HA H 4.397 0.04 1 790 101 84 ASP HB2 H 2.495 0.04 2 791 101 84 ASP HB3 H 2.765 0.04 2 792 101 84 ASP CA C 57.696 0.4 1 793 101 84 ASP CB C 40.405 0.4 1 794 101 84 ASP N N 121.591 0.4 1 795 102 85 LEU H H 8.760 0.04 1 796 102 85 LEU HA H 3.850 0.04 1 797 102 85 LEU HB2 H 1.754 0.04 2 798 102 85 LEU HB3 H 1.833 0.04 2 799 102 85 LEU HD1 H 0.933 0.04 2 800 102 85 LEU HD2 H 0.848 0.04 2 801 102 85 LEU CA C 59.841 0.4 1 802 102 85 LEU CB C 42.572 0.4 1 803 102 85 LEU CG C 27.536 0.4 1 804 102 85 LEU CD1 C 25.188 0.4 2 805 102 85 LEU CD2 C 23.661 0.4 2 806 102 85 LEU N N 123.215 0.4 1 807 103 86 LYS H H 8.883 0.04 1 808 103 86 LYS HA H 4.068 0.04 1 809 103 86 LYS HG2 H 1.566 0.04 2 810 103 86 LYS HG3 H 1.624 0.04 2 811 103 86 LYS HD2 H 1.773 0.04 2 812 103 86 LYS HD3 H 1.884 0.04 2 813 103 86 LYS HE2 H 2.730 0.04 2 814 103 86 LYS HE3 H 2.931 0.04 2 815 103 86 LYS CA C 58.792 0.4 1 816 103 86 LYS CB C 31.132 0.4 1 817 103 86 LYS CG C 25.125 0.4 1 818 103 86 LYS CD C 27.836 0.4 1 819 103 86 LYS CE C 42.200 0.4 1 820 103 86 LYS N N 119.648 0.4 1 821 104 87 ALA H H 7.721 0.04 1 822 104 87 ALA HA H 4.160 0.04 1 823 104 87 ALA HB H 1.493 0.04 1 824 104 87 ALA CA C 55.300 0.4 1 825 104 87 ALA CB C 18.020 0.4 1 826 104 87 ALA N N 122.844 0.4 1 827 105 88 LEU H H 7.762 0.04 1 828 105 88 LEU HA H 3.992 0.04 1 829 105 88 LEU HB2 H 1.812 0.04 2 830 105 88 LEU HB3 H 2.089 0.04 2 831 105 88 LEU HG H 1.252 0.04 1 832 105 88 LEU HD1 H 0.848 0.04 2 833 105 88 LEU HD2 H 0.791 0.04 2 834 105 88 LEU CA C 58.186 0.4 1 835 105 88 LEU CB C 42.804 0.4 1 836 105 88 LEU CG C 26.516 0.4 1 837 105 88 LEU CD1 C 26.454 0.4 2 838 105 88 LEU CD2 C 24.176 0.4 2 839 105 88 LEU N N 120.380 0.4 1 840 106 89 GLN H H 8.658 0.04 1 841 106 89 GLN HA H 3.585 0.04 1 842 106 89 GLN HB2 H 2.038 0.04 2 843 106 89 GLN HB3 H 2.125 0.04 2 844 106 89 GLN HG2 H 2.347 0.04 2 845 106 89 GLN HG3 H 2.347 0.04 2 846 106 89 GLN CA C 59.977 0.4 1 847 106 89 GLN CB C 29.627 0.4 1 848 106 89 GLN CG C 35.074 0.4 1 849 106 89 GLN N N 118.781 0.4 1 850 107 90 LYS H H 7.786 0.04 1 851 107 90 LYS HA H 3.948 0.04 1 852 107 90 LYS HB2 H 1.671 0.04 2 853 107 90 LYS HB3 H 1.847 0.04 2 854 107 90 LYS HG2 H 1.338 0.04 2 855 107 90 LYS HG3 H 1.422 0.04 2 856 107 90 LYS HD2 H 1.487 0.04 2 857 107 90 LYS HD3 H 1.567 0.04 2 858 107 90 LYS HE2 H 2.940 0.04 2 859 107 90 LYS HE3 H 2.940 0.04 2 860 107 90 LYS CA C 59.495 0.4 1 861 107 90 LYS CB C 32.423 0.4 1 862 107 90 LYS CG C 24.967 0.4 1 863 107 90 LYS CD C 29.106 0.4 1 864 107 90 LYS CE C 42.485 0.4 1 865 107 90 LYS N N 118.977 0.4 1 866 108 91 ARG H H 7.469 0.04 1 867 108 91 ARG HA H 4.003 0.04 1 868 108 91 ARG HB2 H 1.912 0.04 2 869 108 91 ARG HB3 H 1.945 0.04 2 870 108 91 ARG HG2 H 1.578 0.04 2 871 108 91 ARG HG3 H 1.788 0.04 2 872 108 91 ARG HD2 H 2.869 0.04 2 873 108 91 ARG HD3 H 3.270 0.04 2 874 108 91 ARG CA C 59.582 0.4 1 875 108 91 ARG CB C 31.628 0.4 1 876 108 91 ARG CG C 27.491 0.4 1 877 108 91 ARG CD C 44.893 0.4 1 878 108 91 ARG N N 117.470 0.4 1 879 109 92 VAL H H 8.084 0.04 1 880 109 92 VAL HA H 3.482 0.04 1 881 109 92 VAL HB H 2.041 0.04 1 882 109 92 VAL HG1 H 0.905 0.04 2 883 109 92 VAL HG2 H 0.855 0.04 2 884 109 92 VAL CA C 66.611 0.4 1 885 109 92 VAL CB C 32.211 0.4 1 886 109 92 VAL CG1 C 25.112 0.4 2 887 109 92 VAL CG2 C 24.248 0.4 2 888 109 92 VAL N N 117.865 0.4 1 889 110 93 GLN H H 8.512 0.04 1 890 110 93 GLN HA H 3.876 0.04 1 891 110 93 GLN HB2 H 2.036 0.04 2 892 110 93 GLN HB3 H 2.167 0.04 2 893 110 93 GLN HG2 H 2.431 0.04 2 894 110 93 GLN HG3 H 2.348 0.04 2 895 110 93 GLN CA C 59.234 0.4 1 896 110 93 GLN CB C 29.024 0.4 1 897 110 93 GLN CG C 34.593 0.4 1 898 110 93 GLN N N 119.617 0.4 1 899 111 94 ASP H H 8.194 0.04 1 900 111 94 ASP HA H 4.491 0.04 1 901 111 94 ASP HB2 H 2.596 0.04 2 902 111 94 ASP HB3 H 2.708 0.04 2 903 111 94 ASP CA C 55.281 0.4 1 904 111 94 ASP CB C 40.835 0.4 1 905 111 94 ASP N N 117.490 0.4 1 906 112 95 SER H H 7.479 0.04 1 907 112 95 SER HA H 4.288 0.04 1 908 112 95 SER HB2 H 3.917 0.04 2 909 112 95 SER HB3 H 3.917 0.04 2 910 112 95 SER CA C 59.770 0.4 1 911 112 95 SER CB C 63.990 0.4 1 912 112 95 SER N N 116.625 0.4 1 913 113 96 GLU H H 8.077 0.04 1 914 113 96 GLU N N 109.201 0.4 1 stop_ save_