data_15601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for Atra-PBP1 ; _BMRB_accession_number 15601 _BMRB_flat_file_name bmr15601.str _Entry_type original _Submission_date 2007-12-18 _Accession_date 2007-12-18 _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 Ames James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 485 "13C chemical shifts" 409 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-15 update BMRB 'added related PDB ID' 2009-08-13 update BMRB 'added PubMed ID' 2008-12-02 update BMRB 'complete entry citation' 2008-06-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N, and 13C Chemical shift assignments of the navel orange worm pheromone-binding protein-1 (Atra-PBP1)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636880 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Xianzhong . . 2 Li Yun . . 3 Rayo Josep . . 4 Ishida Yuko . . 5 Leal Walter . . 6 Ames James B. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 106 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Atra-PBP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $Atra-PBP1 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_Atra-PBP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Atra-PBP1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; SPEIMKDLSINFGKALDTCK KELDLPDSINEDFYKFWKED YEITNRLTGCAIKCLSEKLE MVDADGKLHHGNAREFAMKH GADDAMAKQLVDLIHGCEKS IPPNDDRCMEVLSIAMCFKK EIHNLKWAPNMEVVVGEVLA EV ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 GLU 4 ILE 5 MET 6 LYS 7 ASP 8 LEU 9 SER 10 ILE 11 ASN 12 PHE 13 GLY 14 LYS 15 ALA 16 LEU 17 ASP 18 THR 19 CYS 20 LYS 21 LYS 22 GLU 23 LEU 24 ASP 25 LEU 26 PRO 27 ASP 28 SER 29 ILE 30 ASN 31 GLU 32 ASP 33 PHE 34 TYR 35 LYS 36 PHE 37 TRP 38 LYS 39 GLU 40 ASP 41 TYR 42 GLU 43 ILE 44 THR 45 ASN 46 ARG 47 LEU 48 THR 49 GLY 50 CYS 51 ALA 52 ILE 53 LYS 54 CYS 55 LEU 56 SER 57 GLU 58 LYS 59 LEU 60 GLU 61 MET 62 VAL 63 ASP 64 ALA 65 ASP 66 GLY 67 LYS 68 LEU 69 HIS 70 HIS 71 GLY 72 ASN 73 ALA 74 ARG 75 GLU 76 PHE 77 ALA 78 MET 79 LYS 80 HIS 81 GLY 82 ALA 83 ASP 84 ASP 85 ALA 86 MET 87 ALA 88 LYS 89 GLN 90 LEU 91 VAL 92 ASP 93 LEU 94 ILE 95 HIS 96 GLY 97 CYS 98 GLU 99 LYS 100 SER 101 ILE 102 PRO 103 PRO 104 ASN 105 ASP 106 ASP 107 ARG 108 CYS 109 MET 110 GLU 111 VAL 112 LEU 113 SER 114 ILE 115 ALA 116 MET 117 CYS 118 PHE 119 LYS 120 LYS 121 GLU 122 ILE 123 HIS 124 ASN 125 LEU 126 LYS 127 TRP 128 ALA 129 PRO 130 ASN 131 MET 132 GLU 133 VAL 134 VAL 135 VAL 136 GLY 137 GLU 138 VAL 139 LEU 140 ALA 141 GLU 142 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2KPH "Nmr Structure Of Atrapbp1 At Ph 4.5" 100.00 142 100.00 100.00 1.32e-98 PDB 4INW "Structure Of Pheromone-binding Protein 1 In Complex With (11z,13z)- Hexadecadienal" 98.59 140 100.00 100.00 3.10e-97 PDB 4INX "Structure Of Pheromone-binding Protein 1 In Complex With (z,z)-11,13- Hexadecadienol" 98.59 140 100.00 100.00 3.10e-97 GB ACX47890 "pheromone-binding protein 1 [Amyelois transitella]" 100.00 164 100.00 100.00 3.82e-99 REF NP_001299593 "pheromone-binding protein-like precursor [Amyelois transitella]" 100.00 164 100.00 100.00 3.82e-99 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Atra-PBP1 'polyphemus moth' 7120 Eukaryota Metazoa Antheraea Polyphemus 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 $Atra-PBP1 'recombinant technology' . Escherichia coli . pET15b 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 $Atra-PBP1 1 mM '[U-100% 13C; U-100% 15N]' D2O 5 % '[U-100% 2H]' H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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' 0.1 . M pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 external indirect . . . . DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . . 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 '3D HNCO' 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 'subunit 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 SER H H 7.963 0.02 1 2 1 1 SER HA H 4.260 0.02 1 3 1 1 SER CA C 53.374 0.1 1 4 1 1 SER CB C 68.304 0.1 1 5 1 1 SER N N 115.958 0.1 1 6 2 2 PRO HA H 4.436 0.02 1 7 2 2 PRO HB2 H 1.835 0.02 2 8 2 2 PRO HB3 H 2.283 0.02 2 9 2 2 PRO C C 176.530 0.1 1 10 2 2 PRO CA C 63.564 0.1 1 11 2 2 PRO CB C 32.081 0.1 1 12 3 3 GLU H H 8.583 0.02 1 13 3 3 GLU HA H 4.240 0.02 1 14 3 3 GLU HB2 H 1.938 0.02 2 15 3 3 GLU HB3 H 2.280 0.02 2 16 3 3 GLU C C 176.473 0.1 1 17 3 3 GLU CA C 56.635 0.1 1 18 3 3 GLU CB C 29.911 0.1 1 19 3 3 GLU N N 122.122 0.1 1 20 4 4 ILE H H 8.167 0.02 1 21 4 4 ILE HA H 4.053 0.02 1 22 4 4 ILE HB H 1.815 0.02 1 23 4 4 ILE HG2 H 0.864 0.02 1 24 4 4 ILE C C 176.324 0.1 1 25 4 4 ILE CA C 61.823 0.1 1 26 4 4 ILE CB C 38.629 0.1 1 27 4 4 ILE N N 122.007 0.1 1 28 5 5 MET H H 8.317 0.02 1 29 5 5 MET HA H 4.256 0.02 1 30 5 5 MET HB2 H 2.010 0.02 2 31 5 5 MET HB3 H 2.433 0.02 2 32 5 5 MET C C 176.509 0.1 1 33 5 5 MET CA C 55.927 0.1 1 34 5 5 MET CB C 32.275 0.1 1 35 5 5 MET N N 122.502 0.1 1 36 6 6 LYS H H 8.121 0.02 1 37 6 6 LYS HA H 4.139 0.02 1 38 6 6 LYS HB2 H 1.770 0.02 2 39 6 6 LYS C C 176.670 0.1 1 40 6 6 LYS CA C 57.463 0.1 1 41 6 6 LYS CB C 32.787 0.1 1 42 6 6 LYS N N 122.045 0.1 1 43 7 7 ASP H H 8.260 0.02 1 44 7 7 ASP HA H 4.505 0.02 1 45 7 7 ASP HB2 H 2.387 0.02 2 46 7 7 ASP HB3 H 2.713 0.02 2 47 7 7 ASP C C 176.984 0.1 1 48 7 7 ASP CA C 55.200 0.1 1 49 7 7 ASP CB C 40.798 0.1 1 50 7 7 ASP N N 119.283 0.1 1 51 8 8 LEU H H 8.192 0.02 1 52 8 8 LEU HA H 4.466 0.02 1 53 8 8 LEU HB2 H 1.609 0.02 2 54 8 8 LEU HB3 H 1.815 0.02 2 55 8 8 LEU C C 177.658 0.1 1 56 8 8 LEU CA C 55.885 0.1 1 57 8 8 LEU CB C 42.972 0.1 1 58 8 8 LEU N N 121.160 0.1 1 59 9 9 SER H H 8.353 0.02 1 60 9 9 SER HA H 4.405 0.02 1 61 9 9 SER HB2 H 3.887 0.02 2 62 9 9 SER C C 176.749 0.1 1 63 9 9 SER CA C 60.264 0.1 1 64 9 9 SER CB C 63.544 0.1 1 65 9 9 SER N N 116.064 0.1 1 66 10 10 ILE H H 7.980 0.02 1 67 10 10 ILE HA H 3.932 0.02 1 68 10 10 ILE CA C 63.542 0.1 1 69 10 10 ILE CB C 39.546 0.1 1 70 10 10 ILE N N 122.205 0.1 1 71 11 11 ASN HA H 4.657 0.02 1 72 11 11 ASN HB2 H 2.427 0.02 2 73 11 11 ASN C C 176.431 0.1 1 74 11 11 ASN CA C 54.999 0.1 1 75 11 11 ASN CB C 38.985 0.1 1 76 12 12 PHE H H 8.238 0.02 1 77 12 12 PHE HA H 4.451 0.02 1 78 12 12 PHE HB2 H 3.095 0.02 2 79 12 12 PHE C C 176.271 0.1 1 80 12 12 PHE CA C 59.781 0.1 1 81 12 12 PHE CB C 39.581 0.1 1 82 12 12 PHE N N 116.731 0.1 1 83 13 13 GLY H H 8.224 0.02 1 84 13 13 GLY HA2 H 4.072 0.02 2 85 13 13 GLY HA3 H 3.738 0.02 2 86 13 13 GLY C C 175.410 0.1 1 87 13 13 GLY CA C 48.344 0.1 1 88 13 13 GLY N N 107.733 0.1 1 89 14 14 LYS H H 8.235 0.02 1 90 14 14 LYS HA H 4.149 0.02 1 91 14 14 LYS HB2 H 1.825 0.02 2 92 14 14 LYS C C 179.993 0.1 1 93 14 14 LYS CA C 59.443 0.1 1 94 14 14 LYS CB C 31.988 0.1 1 95 14 14 LYS N N 122.079 0.1 1 96 15 15 ALA H H 8.291 0.02 1 97 15 15 ALA HA H 4.062 0.02 1 98 15 15 ALA HB H 1.204 0.02 1 99 15 15 ALA C C 179.193 0.1 1 100 15 15 ALA CA C 55.090 0.1 1 101 15 15 ALA CB C 19.053 0.1 1 102 15 15 ALA N N 123.741 0.1 1 103 16 16 LEU H H 8.451 0.02 1 104 16 16 LEU HA H 3.556 0.02 1 105 16 16 LEU HB2 H 1.489 0.02 2 106 16 16 LEU C C 178.370 0.1 1 107 16 16 LEU CA C 58.514 0.1 1 108 16 16 LEU CB C 41.293 0.1 1 109 16 16 LEU N N 120.060 0.1 1 110 17 17 ASP H H 8.399 0.02 1 111 17 17 ASP HA H 4.359 0.02 1 112 17 17 ASP HB2 H 2.625 0.02 2 113 17 17 ASP HB3 H 2.816 0.02 2 114 17 17 ASP C C 179.238 0.1 1 115 17 17 ASP CA C 57.649 0.1 1 116 17 17 ASP CB C 40.205 0.1 1 117 17 17 ASP N N 119.989 0.1 1 118 18 18 THR H H 7.907 0.02 1 119 18 18 THR HA H 4.234 0.02 1 120 18 18 THR HB H 3.947 0.02 1 121 18 18 THR C C 176.601 0.1 1 122 18 18 THR CA C 67.176 0.1 1 123 18 18 THR CB C 68.297 0.1 1 124 18 18 THR N N 117.699 0.1 1 125 19 19 CYS H H 8.272 0.02 1 126 19 19 CYS HA H 4.145 0.1 1 127 19 19 CYS HB2 H 2.474 0.02 2 128 19 19 CYS HB3 H 3.210 0.02 2 129 19 19 CYS C C 175.432 0.1 1 130 19 19 CYS CA C 60.816 0.1 1 131 19 19 CYS CB C 42.601 0.1 1 132 19 19 CYS N N 120.623 0.1 1 133 20 20 LYS H H 8.932 0.02 1 134 20 20 LYS HA H 3.708 0.02 1 135 20 20 LYS HB2 H 1.796 0.02 2 136 20 20 LYS HB3 H 2.040 0.02 2 137 20 20 LYS C C 178.221 0.1 1 138 20 20 LYS CA C 60.377 0.1 1 139 20 20 LYS CB C 31.946 0.1 1 140 20 20 LYS N N 120.901 0.1 1 141 21 21 LYS H H 7.364 0.02 1 142 21 21 LYS HA H 4.196 0.02 1 143 21 21 LYS HB2 H 1.942 0.02 2 144 21 21 LYS HB3 H 1.496 0.02 2 145 21 21 LYS C C 179.187 0.1 1 146 21 21 LYS CA C 58.569 0.1 1 147 21 21 LYS CB C 32.458 0.1 1 148 21 21 LYS N N 117.421 0.1 1 149 22 22 GLU H H 8.277 0.02 1 150 22 22 GLU HA H 3.956 0.02 1 151 22 22 GLU HB2 H 1.950 0.02 2 152 22 22 GLU HB3 H 2.129 0.02 2 153 22 22 GLU C C 178.320 0.1 1 154 22 22 GLU CA C 59.248 0.1 1 155 22 22 GLU CB C 30.494 0.1 1 156 22 22 GLU N N 118.837 0.1 1 157 23 23 LEU H H 7.997 0.02 1 158 23 23 LEU HA H 4.406 0.02 1 159 23 23 LEU HB2 H 1.591 0.02 2 160 23 23 LEU C C 175.954 0.1 1 161 23 23 LEU CA C 54.209 0.1 1 162 23 23 LEU CB C 42.450 0.1 1 163 23 23 LEU N N 114.726 0.1 1 164 24 24 ASP H H 7.648 0.02 1 165 24 24 ASP HA H 4.415 0.02 1 166 24 24 ASP HB2 H 2.559 0.02 2 167 24 24 ASP HB3 H 3.131 0.02 2 168 24 24 ASP C C 175.680 0.1 1 169 24 24 ASP CA C 54.673 0.1 1 170 24 24 ASP CB C 37.756 0.1 1 171 24 24 ASP N N 119.571 0.1 1 172 25 25 LEU H H 8.049 0.02 1 173 25 25 LEU HA H 4.524 0.02 1 174 25 25 LEU HB2 H 1.373 0.02 2 175 25 25 LEU HB3 H 1.622 0.02 2 176 25 25 LEU CA C 52.840 0.1 1 177 25 25 LEU CB C 40.810 0.1 1 178 25 25 LEU N N 116.737 0.1 1 179 26 26 PRO HA H 4.479 0.02 1 180 26 26 PRO HB2 H 1.978 0.02 2 181 26 26 PRO HB3 H 2.332 0.02 2 182 26 26 PRO C C 176.890 0.1 1 183 26 26 PRO CA C 62.442 0.1 1 184 26 26 PRO CB C 32.423 0.1 1 185 27 27 ASP H H 8.707 0.02 1 186 27 27 ASP HA H 4.232 0.02 1 187 27 27 ASP HB2 H 2.660 0.02 2 188 27 27 ASP C C 177.306 0.1 1 189 27 27 ASP CA C 57.163 0.1 1 190 27 27 ASP CB C 40.539 0.1 1 191 27 27 ASP N N 119.568 0.1 1 192 28 28 SER H H 7.718 0.02 1 193 28 28 SER HA H 4.293 0.02 1 194 28 28 SER HB2 H 3.742 0.02 2 195 28 28 SER C C 175.586 0.1 1 196 28 28 SER CA C 59.149 0.1 1 197 28 28 SER CB C 63.117 0.1 1 198 28 28 SER N N 110.657 0.1 1 199 29 29 ILE H H 7.950 0.02 1 200 29 29 ILE HA H 4.226 0.02 1 201 29 29 ILE HB H 1.903 0.02 1 202 29 29 ILE C C 175.561 0.1 1 203 29 29 ILE CA C 61.022 0.1 1 204 29 29 ILE CB C 38.163 0.1 1 205 29 29 ILE N N 122.155 0.1 1 206 30 30 ASN H H 7.955 0.02 1 207 30 30 ASN HA H 4.111 0.02 1 208 30 30 ASN HB2 H 2.880 0.02 2 209 30 30 ASN C C 175.809 0.1 1 210 30 30 ASN CA C 57.540 0.1 1 211 30 30 ASN CB C 36.996 0.1 1 212 30 30 ASN N N 119.631 0.1 1 213 31 31 GLU H H 7.869 0.02 1 214 31 31 GLU HA H 4.252 0.02 1 215 31 31 GLU HB2 H 2.117 0.02 2 216 31 31 GLU HB3 H 2.380 0.02 2 217 31 31 GLU C C 178.880 0.1 1 218 31 31 GLU CA C 59.099 0.1 1 219 31 31 GLU CB C 29.373 0.1 1 220 31 31 GLU N N 117.624 0.1 1 221 32 32 ASP H H 8.376 0.02 1 222 32 32 ASP HA H 4.322 0.02 1 223 32 32 ASP HB2 H 2.650 0.02 2 224 32 32 ASP C C 178.554 0.1 1 225 32 32 ASP CA C 57.674 0.1 1 226 32 32 ASP CB C 40.163 0.1 1 227 32 32 ASP N N 120.116 0.1 1 228 33 33 PHE H H 8.769 0.02 1 229 33 33 PHE HA H 3.921 0.02 1 230 33 33 PHE HB2 H 2.902 0.02 2 231 33 33 PHE HB3 H 3.194 0.02 2 232 33 33 PHE C C 175.625 0.1 1 233 33 33 PHE CA C 62.075 0.1 1 234 33 33 PHE CB C 39.728 0.1 1 235 33 33 PHE N N 120.803 0.1 1 236 34 34 TYR H H 7.965 0.02 1 237 34 34 TYR HA H 4.280 0.02 1 238 34 34 TYR C C 178.442 0.1 1 239 34 34 TYR CA C 61.772 0.1 1 240 34 34 TYR CB C 37.964 0.1 1 241 34 34 TYR N N 116.674 0.1 1 242 35 35 LYS H H 8.453 0.02 1 243 35 35 LYS HA H 3.801 0.02 1 244 35 35 LYS HB2 H 1.720 0.02 2 245 35 35 LYS HB3 H 1.839 0.02 2 246 35 35 LYS C C 177.726 0.1 1 247 35 35 LYS CA C 59.829 0.1 1 248 35 35 LYS CB C 32.708 0.1 1 249 35 35 LYS N N 117.829 0.1 1 250 36 36 PHE H H 7.629 0.02 1 251 36 36 PHE HA H 3.794 0.02 1 252 36 36 PHE HB2 H 2.413 0.02 2 253 36 36 PHE HB3 H 2.935 0.02 2 254 36 36 PHE C C 175.941 0.1 1 255 36 36 PHE CA C 60.759 0.1 1 256 36 36 PHE CB C 38.417 0.1 1 257 36 36 PHE N N 117.943 0.1 1 258 37 37 TRP H H 6.646 0.02 1 259 37 37 TRP HA H 3.904 0.02 1 260 37 37 TRP HB2 H 2.756 0.02 2 261 37 37 TRP HB3 H 3.358 0.02 2 262 37 37 TRP C C 176.553 0.1 1 263 37 37 TRP CA C 57.642 0.1 1 264 37 37 TRP CB C 29.646 0.1 1 265 37 37 TRP N N 114.387 0.1 1 266 38 38 LYS H H 7.756 0.02 1 267 38 38 LYS HA H 4.142 0.02 1 268 38 38 LYS HB2 H 1.765 0.02 2 269 38 38 LYS C C 176.869 0.1 1 270 38 38 LYS CA C 57.419 0.1 1 271 38 38 LYS CB C 33.935 0.1 1 272 38 38 LYS N N 117.639 0.1 1 273 39 39 GLU H H 7.847 0.02 1 274 39 39 GLU HA H 4.309 0.02 1 275 39 39 GLU HB2 H 1.776 0.02 2 276 39 39 GLU C C 175.926 0.1 1 277 39 39 GLU CA C 55.495 0.1 1 278 39 39 GLU CB C 30.317 0.1 1 279 39 39 GLU N N 117.382 0.1 1 280 40 40 ASP H H 8.358 0.02 1 281 40 40 ASP HA H 4.329 0.02 1 282 40 40 ASP HB2 H 2.406 0.02 2 283 40 40 ASP C C 175.417 0.1 1 284 40 40 ASP CA C 54.765 0.1 1 285 40 40 ASP CB C 40.441 0.1 1 286 40 40 ASP N N 119.706 0.1 1 287 41 41 TYR H H 7.464 0.02 1 288 41 41 TYR HA H 4.453 0.02 1 289 41 41 TYR HB2 H 2.833 0.02 2 290 41 41 TYR C C 175.191 0.1 1 291 41 41 TYR CA C 57.193 0.1 1 292 41 41 TYR CB C 39.200 0.1 1 293 41 41 TYR N N 118.266 0.1 1 294 42 42 GLU H H 8.096 0.02 1 295 42 42 GLU HA H 4.206 0.02 1 296 42 42 GLU HB2 H 1.765 0.02 2 297 42 42 GLU HB3 H 1.921 0.02 2 298 42 42 GLU C C 175.357 0.1 1 299 42 42 GLU CA C 56.023 0.1 1 300 42 42 GLU CB C 29.999 0.1 1 301 42 42 GLU N N 122.549 0.1 1 302 43 43 ILE H H 7.697 0.02 1 303 43 43 ILE HA H 4.205 0.02 1 304 43 43 ILE HB H 1.780 0.02 1 305 43 43 ILE HG2 H 0.836 0.02 1 306 43 43 ILE C C 175.936 0.1 1 307 43 43 ILE CA C 60.737 0.1 1 308 43 43 ILE CB C 38.769 0.1 1 309 43 43 ILE N N 121.627 0.1 1 310 44 44 THR H H 8.327 0.02 1 311 44 44 THR HA H 4.259 0.02 1 312 44 44 THR HB H 4.106 0.02 1 313 44 44 THR C C 173.213 0.1 1 314 44 44 THR CA C 60.983 0.1 1 315 44 44 THR CB C 69.611 0.1 1 316 44 44 THR N N 118.071 0.1 1 317 45 45 ASN H H 7.699 0.02 1 318 45 45 ASN HA H 4.620 0.02 1 319 45 45 ASN HB2 H 2.699 0.02 2 320 45 45 ASN HB3 H 2.900 0.02 2 321 45 45 ASN C C 175.229 0.1 1 322 45 45 ASN CA C 52.564 0.1 1 323 45 45 ASN CB C 39.872 0.1 1 324 45 45 ASN N N 121.394 0.1 1 325 46 46 ARG H H 8.912 0.02 1 326 46 46 ARG HA H 3.847 0.02 1 327 46 46 ARG HB2 H 1.749 0.02 2 328 46 46 ARG C C 177.620 0.1 1 329 46 46 ARG CA C 59.492 0.1 1 330 46 46 ARG CB C 30.124 0.1 1 331 46 46 ARG N N 123.753 0.1 1 332 47 47 LEU H H 8.370 0.02 1 333 47 47 LEU HA H 3.930 0.02 1 334 47 47 LEU HB2 H 1.239 0.02 2 335 47 47 LEU HB3 H 1.834 0.02 2 336 47 47 LEU C C 179.530 0.1 1 337 47 47 LEU CA C 58.180 0.1 1 338 47 47 LEU CB C 40.451 0.1 1 339 47 47 LEU N N 118.207 0.1 1 340 48 48 THR H H 7.741 0.02 1 341 48 48 THR HA H 3.954 0.02 1 342 48 48 THR HB H 3.717 0.02 1 343 48 48 THR C C 177.189 0.1 1 344 48 48 THR CA C 67.057 0.1 1 345 48 48 THR CB C 65.607 0.1 1 346 48 48 THR N N 118.038 0.1 1 347 49 49 GLY H H 7.296 0.02 1 348 49 49 GLY HA2 H 4.236 0.02 2 349 49 49 GLY HA3 H 3.430 0.02 2 350 49 49 GLY C C 175.558 0.1 1 351 49 49 GLY CA C 47.902 0.1 1 352 49 49 GLY N N 108.624 0.1 1 353 50 50 CYS H H 8.280 0.02 1 354 50 50 CYS HA H 4.669 0.02 1 355 50 50 CYS HB2 H 2.966 0.02 2 356 50 50 CYS HB3 H 3.114 0.02 2 357 50 50 CYS C C 177.963 0.1 1 358 50 50 CYS CA C 55.109 0.1 1 359 50 50 CYS CB C 34.441 0.1 1 360 50 50 CYS N N 119.323 0.1 1 361 51 51 ALA H H 8.530 0.02 1 362 51 51 ALA HA H 3.760 0.02 1 363 51 51 ALA HB H 1.392 0.02 1 364 51 51 ALA C C 178.091 0.1 1 365 51 51 ALA CA C 56.207 0.1 1 366 51 51 ALA CB C 17.215 0.1 1 367 51 51 ALA N N 124.564 0.1 1 368 52 52 ILE H H 8.022 0.02 1 369 52 52 ILE HA H 3.497 0.02 1 370 52 52 ILE C C 176.561 0.1 1 371 52 52 ILE CA C 66.663 0.1 1 372 52 52 ILE CB C 38.050 0.1 1 373 52 52 ILE N N 117.206 0.1 1 374 53 53 LYS H H 8.264 0.02 1 375 53 53 LYS HA H 3.841 0.02 1 376 53 53 LYS HB2 H 1.740 0.02 2 377 53 53 LYS HB3 H 2.105 0.02 2 378 53 53 LYS C C 178.833 0.1 1 379 53 53 LYS CA C 59.122 0.1 1 380 53 53 LYS CB C 32.615 0.1 1 381 53 53 LYS N N 118.782 0.1 1 382 54 54 CYS H H 8.183 0.02 1 383 54 54 CYS HA H 4.206 0.02 1 384 54 54 CYS HB2 H 3.024 0.02 2 385 54 54 CYS HB3 H 3.455 0.02 2 386 54 54 CYS C C 176.209 0.1 1 387 54 54 CYS CA C 59.890 0.1 1 388 54 54 CYS CB C 43.998 0.1 1 389 54 54 CYS N N 120.129 0.1 1 390 55 55 LEU H H 8.348 0.02 1 391 55 55 LEU HA H 3.655 0.02 1 392 55 55 LEU HB2 H 1.241 0.02 2 393 55 55 LEU HB3 H 1.911 0.02 2 394 55 55 LEU C C 179.049 0.1 1 395 55 55 LEU CA C 58.684 0.1 1 396 55 55 LEU CB C 42.974 0.1 1 397 55 55 LEU N N 121.259 0.1 1 398 56 56 SER H H 7.959 0.02 1 399 56 56 SER HA H 4.485 0.02 1 400 56 56 SER HB2 H 3.831 0.02 2 401 56 56 SER HB3 H 4.073 0.02 2 402 56 56 SER C C 174.372 0.1 1 403 56 56 SER CA C 61.405 0.1 1 404 56 56 SER CB C 63.508 0.1 1 405 56 56 SER N N 113.605 0.1 1 406 57 57 GLU H H 7.406 0.02 1 407 57 57 GLU HA H 4.463 0.02 1 408 57 57 GLU HB2 H 2.252 0.02 2 409 57 57 GLU C C 176.997 0.1 1 410 57 57 GLU CA C 56.026 0.1 1 411 57 57 GLU CB C 29.322 0.1 1 412 57 57 GLU N N 120.160 0.1 1 413 58 58 LYS H H 7.780 0.02 1 414 58 58 LYS HA H 4.893 0.02 1 415 58 58 LYS HB2 H 1.555 0.02 2 416 58 58 LYS HB3 H 2.131 0.02 2 417 58 58 LYS C C 177.645 0.1 1 418 58 58 LYS CA C 54.367 0.1 1 419 58 58 LYS CB C 32.962 0.1 1 420 58 58 LYS N N 122.577 0.1 1 421 59 59 LEU H H 7.947 0.02 1 422 59 59 LEU HA H 3.723 0.02 1 423 59 59 LEU HB2 H 1.184 0.02 2 424 59 59 LEU HB3 H 1.730 0.02 2 425 59 59 LEU C C 179.220 0.1 1 426 59 59 LEU CA C 58.328 0.1 1 427 59 59 LEU CB C 40.570 0.1 1 428 59 59 LEU N N 119.321 0.1 1 429 60 60 GLU H H 9.231 0.02 1 430 60 60 GLU HA H 4.187 0.02 1 431 60 60 GLU HB2 H 2.025 0.02 2 432 60 60 GLU C C 177.186 0.1 1 433 60 60 GLU CA C 58.521 0.1 1 434 60 60 GLU CB C 27.976 0.1 1 435 60 60 GLU N N 117.852 0.1 1 436 61 61 MET H H 7.738 0.02 1 437 61 61 MET HA H 4.256 0.02 1 438 61 61 MET HB2 H 2.105 0.02 2 439 61 61 MET HG2 H 2.524 0.02 2 440 61 61 MET C C 176.949 0.1 1 441 61 61 MET CA C 56.946 0.1 1 442 61 61 MET CB C 34.112 0.1 1 443 61 61 MET N N 116.034 0.1 1 444 62 62 VAL H H 7.319 0.02 1 445 62 62 VAL HA H 3.785 0.02 1 446 62 62 VAL HB H 1.792 0.02 1 447 62 62 VAL CA C 63.788 0.1 1 448 62 62 VAL CB C 32.126 0.1 1 449 62 62 VAL N N 117.241 0.1 1 450 63 63 ASP HA H 4.934 0.02 1 451 63 63 ASP HB2 H 2.270 0.02 2 452 63 63 ASP HB3 H 2.860 0.02 2 453 63 63 ASP C C 176.062 0.1 1 454 63 63 ASP CA C 52.577 0.1 1 455 63 63 ASP CB C 42.735 0.1 1 456 64 64 ALA H H 8.722 0.02 1 457 64 64 ALA HA H 4.232 0.02 1 458 64 64 ALA HB H 1.405 0.02 1 459 64 64 ALA C C 178.324 0.1 1 460 64 64 ALA CA C 53.895 0.1 1 461 64 64 ALA CB C 18.939 0.1 1 462 64 64 ALA N N 128.422 0.1 1 463 65 65 ASP H H 8.162 0.02 1 464 65 65 ASP HA H 4.614 0.02 1 465 65 65 ASP HB2 H 2.779 0.02 2 466 65 65 ASP HB3 H 2.878 0.02 2 467 65 65 ASP C C 177.211 0.1 1 468 65 65 ASP CA C 54.819 0.1 1 469 65 65 ASP CB C 41.233 0.1 1 470 65 65 ASP N N 115.569 0.1 1 471 66 66 GLY H H 7.856 0.02 1 472 66 66 GLY HA2 H 4.042 0.02 2 473 66 66 GLY HA3 H 3.860 0.02 2 474 66 66 GLY C C 174.668 0.1 1 475 66 66 GLY CA C 46.766 0.1 1 476 66 66 GLY N N 107.745 0.1 1 477 67 67 LYS H H 8.240 0.02 1 478 67 67 LYS HA H 4.304 0.02 1 479 67 67 LYS HB2 H 1.628 0.02 2 480 67 67 LYS HB3 H 1.953 0.02 2 481 67 67 LYS HG2 H 1.329 0.02 2 482 67 67 LYS C C 176.782 0.1 1 483 67 67 LYS CA C 55.588 0.1 1 484 67 67 LYS CB C 32.724 0.1 1 485 67 67 LYS N N 116.640 0.1 1 486 68 68 LEU H H 8.578 0.02 1 487 68 68 LEU HA H 4.232 0.02 1 488 68 68 LEU HB2 H 0.889 0.02 2 489 68 68 LEU HB3 H 1.518 0.02 2 490 68 68 LEU C C 173.560 0.1 1 491 68 68 LEU CA C 55.117 0.1 1 492 68 68 LEU CB C 42.984 0.1 1 493 68 68 LEU N N 123.919 0.1 1 494 69 69 HIS H H 7.363 0.02 1 495 69 69 HIS HA H 4.909 0.02 1 496 69 69 HIS HB2 H 2.975 0.02 2 497 69 69 HIS HB3 H 3.321 0.02 2 498 69 69 HIS C C 173.828 0.1 1 499 69 69 HIS CA C 53.141 0.1 1 500 69 69 HIS CB C 32.271 0.1 1 501 69 69 HIS N N 120.599 0.1 1 502 70 70 HIS H H 9.378 0.02 1 503 70 70 HIS HA H 4.534 0.02 1 504 70 70 HIS HB2 H 3.216 0.02 2 505 70 70 HIS C C 176.792 0.1 1 506 70 70 HIS CA C 58.242 0.1 1 507 70 70 HIS CB C 27.398 0.1 1 508 70 70 HIS N N 122.193 0.1 1 509 71 71 GLY H H 9.517 0.02 1 510 71 71 GLY HA2 H 3.989 0.02 2 511 71 71 GLY HA3 H 3.700 0.02 2 512 71 71 GLY C C 173.996 0.1 1 513 71 71 GLY CA C 45.477 0.1 1 514 71 71 GLY N N 116.651 0.1 1 515 72 72 ASN H H 7.991 0.02 1 516 72 72 ASN HA H 4.897 0.02 1 517 72 72 ASN HB2 H 2.695 0.02 2 518 72 72 ASN C C 173.757 0.1 1 519 72 72 ASN CA C 53.476 0.1 1 520 72 72 ASN CB C 38.915 0.1 1 521 72 72 ASN N N 115.496 0.1 1 522 73 73 ALA H H 9.033 0.02 1 523 73 73 ALA HA H 4.659 0.02 1 524 73 73 ALA HB H 1.177 0.02 1 525 73 73 ALA C C 177.064 0.1 1 526 73 73 ALA CA C 51.608 0.1 1 527 73 73 ALA CB C 19.235 0.1 1 528 73 73 ALA N N 127.446 0.1 1 529 74 74 ARG H H 7.806 0.02 1 530 74 74 ARG HA H 3.871 0.02 1 531 74 74 ARG HB2 H 1.899 0.02 2 532 74 74 ARG C C 177.302 0.1 1 533 74 74 ARG CA C 61.274 0.1 1 534 74 74 ARG CB C 30.351 0.1 1 535 74 74 ARG N N 121.198 0.1 1 536 75 75 GLU H H 8.482 0.02 1 537 75 75 GLU HA H 3.997 0.02 1 538 75 75 GLU HB2 H 2.070 0.02 2 539 75 75 GLU C C 179.386 0.1 1 540 75 75 GLU CA C 59.933 0.1 1 541 75 75 GLU CB C 29.201 0.1 1 542 75 75 GLU N N 117.560 0.1 1 543 76 76 PHE H H 8.067 0.02 1 544 76 76 PHE HA H 4.080 0.02 1 545 76 76 PHE HB2 H 2.772 0.02 2 546 76 76 PHE HB3 H 2.989 0.02 2 547 76 76 PHE C C 177.391 0.1 1 548 76 76 PHE CA C 61.483 0.1 1 549 76 76 PHE CB C 39.711 0.1 1 550 76 76 PHE N N 120.868 0.1 1 551 77 77 ALA H H 9.203 0.02 1 552 77 77 ALA HA H 3.850 0.02 1 553 77 77 ALA HB H 1.462 0.02 1 554 77 77 ALA C C 180.061 0.1 1 555 77 77 ALA CA C 55.776 0.1 1 556 77 77 ALA CB C 17.062 0.1 1 557 77 77 ALA N N 123.057 0.1 1 558 78 78 MET H H 8.323 0.02 1 559 78 78 MET HA H 4.838 0.02 1 560 78 78 MET HB2 H 1.926 0.02 2 561 78 78 MET HB3 H 2.182 0.02 2 562 78 78 MET C C 179.152 0.1 1 563 78 78 MET CA C 57.917 0.1 1 564 78 78 MET CB C 32.713 0.1 1 565 78 78 MET N N 116.511 0.1 1 566 79 79 LYS H H 7.675 0.02 1 567 79 79 LYS HA H 4.113 0.02 1 568 79 79 LYS HB2 H 1.633 0.02 2 569 79 79 LYS C C 176.695 0.1 1 570 79 79 LYS CA C 56.929 0.1 1 571 79 79 LYS CB C 32.110 0.1 1 572 79 79 LYS N N 119.803 0.1 1 573 80 80 HIS H H 7.321 0.02 1 574 80 80 HIS HA H 4.524 0.02 1 575 80 80 HIS HB2 H 2.308 0.02 2 576 80 80 HIS HB3 H 3.470 0.02 2 577 80 80 HIS C C 173.868 0.1 1 578 80 80 HIS CA C 55.404 0.1 1 579 80 80 HIS CB C 28.368 0.1 1 580 80 80 HIS N N 114.946 0.1 1 581 81 81 GLY H H 7.468 0.02 1 582 81 81 GLY HA2 H 4.304 0.02 2 583 81 81 GLY HA3 H 3.623 0.02 2 584 81 81 GLY C C 174.296 0.1 1 585 81 81 GLY CA C 46.112 0.1 1 586 81 81 GLY N N 104.934 0.1 1 587 82 82 ALA H H 8.052 0.02 1 588 82 82 ALA HA H 4.577 0.02 1 589 82 82 ALA HB H 1.115 0.02 1 590 82 82 ALA C C 175.955 0.1 1 591 82 82 ALA CA C 51.304 0.1 1 592 82 82 ALA CB C 19.503 0.1 1 593 82 82 ALA N N 123.423 0.1 1 594 83 83 ASP H H 7.481 0.02 1 595 83 83 ASP HA H 4.674 0.02 1 596 83 83 ASP HB2 H 3.120 0.02 2 597 83 83 ASP HB3 H 2.692 0.02 2 598 83 83 ASP C C 175.243 0.1 1 599 83 83 ASP CA C 51.914 0.1 1 600 83 83 ASP CB C 40.965 0.1 1 601 83 83 ASP N N 120.084 0.1 1 602 84 84 ASP H H 8.418 0.02 1 603 84 84 ASP HA H 4.261 0.02 1 604 84 84 ASP HB2 H 2.590 0.02 2 605 84 84 ASP HB3 H 2.590 0.02 2 606 84 84 ASP C C 178.014 0.1 1 607 84 84 ASP CA C 58.193 0.1 1 608 84 84 ASP CB C 42.302 0.1 1 609 84 84 ASP N N 118.089 0.1 1 610 85 85 ALA H H 8.020 0.02 1 611 85 85 ALA HA H 4.015 0.02 1 612 85 85 ALA HB H 1.403 0.02 1 613 85 85 ALA C C 181.013 0.1 1 614 85 85 ALA CA C 55.262 0.1 1 615 85 85 ALA CB C 18.035 0.1 1 616 85 85 ALA N N 120.882 0.1 1 617 86 86 MET H H 8.568 0.02 1 618 86 86 MET HA H 4.040 0.02 1 619 86 86 MET HB2 H 1.735 0.02 2 620 86 86 MET HB3 H 1.992 0.02 2 621 86 86 MET C C 177.885 0.1 1 622 86 86 MET CA C 58.260 0.1 1 623 86 86 MET CB C 33.178 0.1 1 624 86 86 MET N N 120.438 0.1 1 625 87 87 ALA H H 8.611 0.02 1 626 87 87 ALA HA H 3.793 0.02 1 627 87 87 ALA HB H 1.409 0.02 1 628 87 87 ALA C C 180.160 0.1 1 629 87 87 ALA CA C 55.812 0.1 1 630 87 87 ALA CB C 17.400 0.1 1 631 87 87 ALA N N 120.616 0.1 1 632 88 88 LYS H H 7.860 0.02 1 633 88 88 LYS HA H 4.031 0.02 1 634 88 88 LYS HB2 H 1.914 0.02 2 635 88 88 LYS HG2 H 1.434 0.02 2 636 88 88 LYS C C 177.974 0.1 1 637 88 88 LYS CA C 59.174 0.1 1 638 88 88 LYS CB C 32.584 0.1 1 639 88 88 LYS N N 118.473 0.1 1 640 89 89 GLN H H 8.047 0.02 1 641 89 89 GLN HA H 4.168 0.02 1 642 89 89 GLN HB2 H 2.308 0.02 2 643 89 89 GLN HG2 H 2.590 0.02 2 644 89 89 GLN C C 179.305 0.1 1 645 89 89 GLN CA C 59.151 0.1 1 646 89 89 GLN CB C 28.968 0.1 1 647 89 89 GLN N N 118.858 0.1 1 648 90 90 LEU H H 8.363 0.02 1 649 90 90 LEU HA H 4.147 0.02 1 650 90 90 LEU HB2 H 2.034 0.02 2 651 90 90 LEU HB3 H 1.330 0.02 2 652 90 90 LEU C C 178.261 0.1 1 653 90 90 LEU CA C 58.625 0.1 1 654 90 90 LEU CB C 41.581 0.1 1 655 90 90 LEU N N 116.457 0.1 1 656 91 91 VAL H H 7.349 0.02 1 657 91 91 VAL HA H 3.476 0.02 1 658 91 91 VAL HB H 2.020 0.02 1 659 91 91 VAL HG1 H 0.811 0.02 2 660 91 91 VAL C C 177.519 0.1 1 661 91 91 VAL CA C 65.570 0.1 1 662 91 91 VAL CB C 31.043 0.1 1 663 91 91 VAL N N 118.805 0.1 1 664 92 92 ASP H H 7.997 0.02 1 665 92 92 ASP HA H 4.391 0.02 1 666 92 92 ASP HB2 H 2.856 0.02 2 667 92 92 ASP HB3 H 2.692 0.02 2 668 92 92 ASP C C 180.376 0.1 1 669 92 92 ASP CA C 57.711 0.1 1 670 92 92 ASP CB C 39.482 0.1 1 671 92 92 ASP N N 121.715 0.1 1 672 93 93 LEU H H 8.218 0.02 1 673 93 93 LEU HA H 4.284 0.02 1 674 93 93 LEU HB2 H 1.483 0.02 2 675 93 93 LEU HB3 H 1.483 0.02 2 676 93 93 LEU C C 180.672 0.1 1 677 93 93 LEU CA C 57.684 0.1 1 678 93 93 LEU CB C 42.584 0.1 1 679 93 93 LEU N N 120.497 0.1 1 680 94 94 ILE H H 8.191 0.02 1 681 94 94 ILE HA H 3.609 0.02 1 682 94 94 ILE HB H 1.265 0.02 1 683 94 94 ILE C C 177.825 0.1 1 684 94 94 ILE CA C 65.722 0.1 1 685 94 94 ILE CB C 36.798 0.1 1 686 94 94 ILE N N 121.339 0.1 1 687 95 95 HIS H H 8.583 0.02 1 688 95 95 HIS HA H 4.582 0.02 1 689 95 95 HIS HB2 H 3.280 0.02 2 690 95 95 HIS HB3 H 3.280 0.02 2 691 95 95 HIS C C 178.224 0.1 1 692 95 95 HIS CA C 57.219 0.1 1 693 95 95 HIS CB C 28.084 0.1 1 694 95 95 HIS N N 121.007 0.1 1 695 96 96 GLY H H 8.422 0.02 1 696 96 96 GLY HA2 H 4.086 0.02 2 697 96 96 GLY HA3 H 3.891 0.02 2 698 96 96 GLY C C 177.420 0.1 1 699 96 96 GLY CA C 47.466 0.1 1 700 96 96 GLY N N 108.060 0.1 1 701 97 97 CYS H H 7.940 0.02 1 702 97 97 CYS HA H 4.628 0.02 1 703 97 97 CYS HB2 H 3.412 0.02 2 704 97 97 CYS HB3 H 2.854 0.02 2 705 97 97 CYS C C 176.264 0.1 1 706 97 97 CYS CA C 58.861 0.1 1 707 97 97 CYS CB C 39.852 0.1 1 708 97 97 CYS N N 121.550 0.1 1 709 98 98 GLU H H 8.356 0.02 1 710 98 98 GLU HA H 3.869 0.02 1 711 98 98 GLU HB2 H 2.118 0.02 2 712 98 98 GLU HB3 H 2.364 0.02 2 713 98 98 GLU C C 177.679 0.1 1 714 98 98 GLU CA C 59.213 0.1 1 715 98 98 GLU CB C 28.289 0.1 1 716 98 98 GLU N N 118.022 0.1 1 717 99 99 LYS H H 7.490 0.02 1 718 99 99 LYS HA H 4.285 0.02 1 719 99 99 LYS HB2 H 1.922 0.02 2 720 99 99 LYS HG2 H 1.577 0.02 2 721 99 99 LYS C C 177.369 0.1 1 722 99 99 LYS CA C 57.395 0.1 1 723 99 99 LYS CB C 33.123 0.1 1 724 99 99 LYS N N 115.420 0.1 1 725 100 100 SER H H 7.802 0.02 1 726 100 100 SER HA H 4.470 0.02 1 727 100 100 SER HB2 H 3.870 0.02 2 728 100 100 SER HB3 H 3.971 0.02 2 729 100 100 SER C C 174.754 0.1 1 730 100 100 SER CA C 59.294 0.1 1 731 100 100 SER CB C 64.387 0.1 1 732 100 100 SER N N 113.501 0.1 1 733 101 101 ILE H H 7.407 0.02 1 734 101 101 ILE HA H 4.466 0.02 1 735 101 101 ILE HB H 1.858 0.02 1 736 101 101 ILE HG12 H 1.008 0.02 2 737 101 101 ILE CA C 58.928 0.1 1 738 101 101 ILE CB C 38.285 0.1 1 739 101 101 ILE N N 121.338 0.1 1 740 103 103 PRO HA H 4.422 0.02 1 741 103 103 PRO HB2 H 1.782 0.02 2 742 103 103 PRO HB3 H 2.210 0.02 2 743 103 103 PRO C C 176.331 0.1 1 744 103 103 PRO CA C 63.005 0.1 1 745 103 103 PRO CB C 32.099 0.1 1 746 104 104 ASN H H 8.460 0.02 1 747 104 104 ASN HA H 4.639 0.02 1 748 104 104 ASN HB2 H 2.567 0.02 2 749 104 104 ASN C C 174.288 0.1 1 750 104 104 ASN CA C 52.639 0.1 1 751 104 104 ASN CB C 42.047 0.1 1 752 104 104 ASN N N 121.624 0.1 1 753 105 105 ASP H H 8.714 0.02 1 754 105 105 ASP HA H 4.322 0.02 1 755 105 105 ASP HB2 H 2.625 0.02 2 756 105 105 ASP C C 175.984 0.1 1 757 105 105 ASP CA C 55.875 0.1 1 758 105 105 ASP CB C 40.354 0.1 1 759 105 105 ASP N N 124.661 0.1 1 760 106 106 ASP H H 8.604 0.02 1 761 106 106 ASP HA H 4.684 0.02 1 762 106 106 ASP HB2 H 2.542 0.02 2 763 106 106 ASP HB3 H 2.865 0.02 2 764 106 106 ASP C C 176.340 0.1 1 765 106 106 ASP CA C 52.092 0.1 1 766 106 106 ASP CB C 40.477 0.1 1 767 106 106 ASP N N 118.689 0.1 1 768 107 107 ARG H H 8.776 0.02 1 769 107 107 ARG HA H 4.104 0.02 1 770 107 107 ARG HB2 H 1.829 0.02 2 771 107 107 ARG HB3 H 1.987 0.02 2 772 107 107 ARG C C 178.679 0.1 1 773 107 107 ARG CA C 57.647 0.1 1 774 107 107 ARG CB C 29.589 0.1 1 775 107 107 ARG N N 127.585 0.1 1 776 108 108 CYS H H 7.996 0.02 1 777 108 108 CYS HA H 3.867 0.02 1 778 108 108 CYS HB2 H 3.013 0.02 2 779 108 108 CYS HB3 H 3.670 0.02 2 780 108 108 CYS C C 176.243 0.1 1 781 108 108 CYS CA C 61.507 0.1 1 782 108 108 CYS CB C 44.076 0.1 1 783 108 108 CYS N N 114.027 0.1 1 784 109 109 MET H H 7.052 0.02 1 785 109 109 MET HA H 4.422 0.02 1 786 109 109 MET HB2 H 2.006 0.02 2 787 109 109 MET C C 178.788 0.1 1 788 109 109 MET CA C 55.861 0.1 1 789 109 109 MET CB C 30.876 0.1 1 790 109 109 MET N N 116.886 0.1 1 791 110 110 GLU H H 8.215 0.02 1 792 110 110 GLU HA H 4.064 0.02 1 793 110 110 GLU HB2 H 2.148 0.02 2 794 110 110 GLU C C 178.566 0.1 1 795 110 110 GLU CA C 59.926 0.1 1 796 110 110 GLU CB C 29.997 0.1 1 797 110 110 GLU N N 121.865 0.1 1 798 111 111 VAL H H 8.132 0.02 1 799 111 111 VAL HA H 3.565 0.02 1 800 111 111 VAL HB H 2.090 0.02 1 801 111 111 VAL HG1 H 1.016 0.02 2 802 111 111 VAL C C 177.496 0.1 1 803 111 111 VAL CA C 66.950 0.1 1 804 111 111 VAL CB C 31.168 0.1 1 805 111 111 VAL N N 116.055 0.1 1 806 112 112 LEU H H 7.495 0.02 1 807 112 112 LEU HA H 3.761 0.02 1 808 112 112 LEU HB2 H 1.415 0.02 2 809 112 112 LEU HB3 H 1.891 0.02 2 810 112 112 LEU C C 178.542 0.1 1 811 112 112 LEU CA C 58.191 0.1 1 812 112 112 LEU CB C 42.448 0.1 1 813 112 112 LEU N N 119.726 0.1 1 814 113 113 SER H H 8.556 0.02 1 815 113 113 SER HA H 4.160 0.02 1 816 113 113 SER HB2 H 3.921 0.02 2 817 113 113 SER C C 177.699 0.1 1 818 113 113 SER CA C 62.835 0.1 1 819 113 113 SER CB C 61.754 0.1 1 820 113 113 SER N N 115.181 0.1 1 821 114 114 ILE H H 8.375 0.02 1 822 114 114 ILE HA H 3.466 0.02 1 823 114 114 ILE HB H 1.986 0.02 1 824 114 114 ILE HG2 H 0.800 0.02 1 825 114 114 ILE C C 177.155 0.1 1 826 114 114 ILE CA C 66.641 0.1 1 827 114 114 ILE CB C 38.366 0.1 1 828 114 114 ILE N N 124.912 0.1 1 829 115 115 ALA H H 8.479 0.02 1 830 115 115 ALA HA H 4.162 0.02 1 831 115 115 ALA HB H 1.628 0.02 1 832 115 115 ALA C C 179.037 0.1 1 833 115 115 ALA CA C 56.029 0.1 1 834 115 115 ALA CB C 18.641 0.1 1 835 115 115 ALA N N 121.537 0.1 1 836 116 116 MET H H 9.067 0.02 1 837 116 116 MET HA H 3.978 0.02 1 838 116 116 MET HB2 H 2.199 0.02 2 839 116 116 MET C C 178.243 0.1 1 840 116 116 MET CA C 59.510 0.1 1 841 116 116 MET CB C 33.119 0.1 1 842 116 116 MET N N 116.356 0.1 1 843 117 117 CYS H H 7.985 0.02 1 844 117 117 CYS HA H 4.304 0.02 1 845 117 117 CYS HB2 H 3.314 0.02 2 846 117 117 CYS C C 175.535 0.1 1 847 117 117 CYS CA C 59.745 0.1 1 848 117 117 CYS CB C 37.909 0.1 1 849 117 117 CYS N N 120.436 0.1 1 850 118 118 PHE H H 8.723 0.02 1 851 118 118 PHE HA H 4.252 0.02 1 852 118 118 PHE HB2 H 3.153 0.02 2 853 118 118 PHE C C 176.678 0.1 1 854 118 118 PHE CA C 60.102 0.1 1 855 118 118 PHE CB C 40.199 0.1 1 856 118 118 PHE N N 122.854 0.1 1 857 119 119 LYS H H 8.578 0.02 1 858 119 119 LYS HA H 3.588 0.02 1 859 119 119 LYS HB2 H 1.765 0.02 2 860 119 119 LYS C C 178.730 0.1 1 861 119 119 LYS CA C 60.305 0.1 1 862 119 119 LYS CB C 32.343 0.1 1 863 119 119 LYS N N 116.857 0.1 1 864 120 120 LYS H H 7.610 0.02 1 865 120 120 LYS HA H 3.960 0.02 1 866 120 120 LYS HB2 H 1.966 0.02 2 867 120 120 LYS C C 179.441 0.1 1 868 120 120 LYS CA C 59.664 0.1 1 869 120 120 LYS CB C 32.161 0.1 1 870 120 120 LYS N N 118.833 0.1 1 871 121 121 GLU H H 8.166 0.02 1 872 121 121 GLU HA H 4.158 0.02 1 873 121 121 GLU HB2 H 2.030 0.02 2 874 121 121 GLU HB3 H 2.164 0.02 2 875 121 121 GLU C C 180.127 0.1 1 876 121 121 GLU CA C 58.333 0.1 1 877 121 121 GLU CB C 29.368 0.1 1 878 121 121 GLU N N 118.318 0.1 1 879 122 122 ILE H H 8.084 0.02 1 880 122 122 ILE HA H 3.455 0.02 1 881 122 122 ILE HB H 1.643 0.02 1 882 122 122 ILE C C 178.136 0.1 1 883 122 122 ILE CA C 63.774 0.1 1 884 122 122 ILE CB C 37.179 0.1 1 885 122 122 ILE N N 117.735 0.1 1 886 123 123 HIS H H 7.531 0.02 1 887 123 123 HIS HA H 4.331 0.02 1 888 123 123 HIS HB2 H 3.277 0.02 2 889 123 123 HIS C C 175.179 0.1 1 890 123 123 HIS CA C 57.871 0.1 1 891 123 123 HIS CB C 28.008 0.1 1 892 123 123 HIS N N 117.579 0.1 1 893 124 124 ASN H H 7.599 0.02 1 894 124 124 ASN HA H 4.629 0.02 1 895 124 124 ASN HB2 H 2.764 0.02 2 896 124 124 ASN HB3 H 2.941 0.02 2 897 124 124 ASN C C 175.774 0.1 1 898 124 124 ASN CA C 53.519 0.1 1 899 124 124 ASN CB C 38.924 0.1 1 900 124 124 ASN N N 114.983 0.1 1 901 125 125 LEU H H 7.274 0.02 1 902 125 125 LEU HA H 4.196 0.02 1 903 125 125 LEU HB2 H 0.922 0.02 2 904 125 125 LEU HB3 H 1.930 0.02 2 905 125 125 LEU HG H 1.565 0.02 1 906 125 125 LEU C C 177.147 0.1 1 907 125 125 LEU CA C 54.777 0.1 1 908 125 125 LEU CB C 42.615 0.1 1 909 125 125 LEU N N 119.697 0.1 1 910 126 126 LYS H H 8.532 0.02 1 911 126 126 LYS HA H 4.112 0.02 1 912 126 126 LYS HB2 H 1.841 0.02 2 913 126 126 LYS C C 175.620 0.1 1 914 126 126 LYS CA C 56.854 0.1 1 915 126 126 LYS CB C 31.115 0.1 1 916 126 126 LYS N N 118.789 0.1 1 917 127 127 TRP H H 7.276 0.02 1 918 127 127 TRP HA H 4.758 0.02 1 919 127 127 TRP HB2 H 3.138 0.02 2 920 127 127 TRP C C 173.587 0.1 1 921 127 127 TRP CA C 54.708 0.1 1 922 127 127 TRP CB C 30.360 0.1 1 923 127 127 TRP N N 118.058 0.1 1 924 128 128 ALA H H 8.418 0.02 1 925 128 128 ALA HA H 4.629 0.02 1 926 128 128 ALA HB H 1.185 0.02 1 927 128 128 ALA CA C 49.083 0.1 1 928 128 128 ALA CB C 19.115 0.1 1 929 128 128 ALA N N 123.926 0.1 1 930 129 129 PRO HA H 4.306 0.02 1 931 129 129 PRO HB2 H 1.748 0.02 2 932 129 129 PRO HB3 H 2.031 0.02 2 933 129 129 PRO C C 175.653 0.1 1 934 129 129 PRO CA C 61.599 0.1 1 935 129 129 PRO CB C 31.629 0.1 1 936 130 130 ASN H H 8.437 0.02 1 937 130 130 ASN HA H 4.579 0.02 1 938 130 130 ASN HB2 H 2.984 0.02 2 939 130 130 ASN C C 176.575 0.1 1 940 130 130 ASN CA C 52.981 0.1 1 941 130 130 ASN CB C 39.063 0.1 1 942 130 130 ASN N N 119.194 0.1 1 943 131 131 MET H H 8.965 0.02 1 944 131 131 MET HA H 4.059 0.02 1 945 131 131 MET HB2 H 2.424 0.02 2 946 131 131 MET C C 177.510 0.1 1 947 131 131 MET CA C 58.460 0.1 1 948 131 131 MET CB C 32.412 0.1 1 949 131 131 MET N N 122.021 0.1 1 950 132 132 GLU H H 9.079 0.02 1 951 132 132 GLU HA H 3.820 0.02 1 952 132 132 GLU HB2 H 1.794 0.02 2 953 132 132 GLU HB3 H 2.026 0.02 2 954 132 132 GLU C C 178.543 0.1 1 955 132 132 GLU CA C 60.754 0.1 1 956 132 132 GLU CB C 28.363 0.1 1 957 132 132 GLU N N 116.800 0.1 1 958 133 133 VAL H H 7.634 0.02 1 959 133 133 VAL HA H 3.578 0.02 1 960 133 133 VAL HB H 2.351 0.02 1 961 133 133 VAL C C 176.829 0.1 1 962 133 133 VAL CA C 67.007 0.1 1 963 133 133 VAL CB C 31.373 0.1 1 964 133 133 VAL N N 118.564 0.1 1 965 134 134 VAL H H 7.465 0.02 1 966 134 134 VAL HA H 3.415 0.02 1 967 134 134 VAL HB H 2.210 0.02 1 968 134 134 VAL HG1 H 0.875 0.02 2 969 134 134 VAL C C 176.807 0.1 1 970 134 134 VAL CA C 67.792 0.1 1 971 134 134 VAL CB C 31.789 0.1 1 972 134 134 VAL N N 119.736 0.1 1 973 135 135 VAL H H 7.885 0.02 1 974 135 135 VAL HA H 2.588 0.02 1 975 135 135 VAL HB H 1.389 0.02 1 976 135 135 VAL C C 178.428 0.1 1 977 135 135 VAL CA C 66.252 0.1 1 978 135 135 VAL CB C 31.069 0.1 1 979 135 135 VAL N N 115.415 0.1 1 980 136 136 GLY H H 8.302 0.02 1 981 136 136 GLY HA2 H 3.502 0.02 2 982 136 136 GLY HA3 H 3.204 0.02 2 983 136 136 GLY C C 174.081 0.1 1 984 136 136 GLY CA C 47.613 0.1 1 985 136 136 GLY N N 105.554 0.1 1 986 137 137 GLU H H 8.136 0.02 1 987 137 137 GLU HA H 3.776 0.02 1 988 137 137 GLU HB2 H 1.818 0.02 2 989 137 137 GLU HB3 H 2.142 0.02 2 990 137 137 GLU C C 177.711 0.1 1 991 137 137 GLU CA C 58.873 0.1 1 992 137 137 GLU CB C 27.562 0.1 1 993 137 137 GLU N N 116.898 0.1 1 994 138 138 VAL H H 7.215 0.02 1 995 138 138 VAL HA H 3.288 0.02 1 996 138 138 VAL HB H 2.320 0.02 1 997 138 138 VAL HG1 H 0.964 0.02 2 998 138 138 VAL C C 177.686 0.1 1 999 138 138 VAL CA C 66.948 0.1 1 1000 138 138 VAL CB C 31.400 0.1 1 1001 138 138 VAL N N 116.186 0.1 1 1002 139 139 LEU H H 8.447 0.02 1 1003 139 139 LEU HA H 3.743 0.02 1 1004 139 139 LEU HB2 H 1.104 0.02 2 1005 139 139 LEU HB3 H 1.732 0.02 2 1006 139 139 LEU C C 178.031 0.1 1 1007 139 139 LEU CA C 57.475 0.1 1 1008 139 139 LEU CB C 41.369 0.1 1 1009 139 139 LEU N N 114.732 0.1 1 1010 140 140 ALA H H 7.820 0.02 1 1011 140 140 ALA HA H 3.963 0.02 1 1012 140 140 ALA HB H 1.417 0.02 1 1013 140 140 ALA C C 178.385 0.1 1 1014 140 140 ALA CA C 54.052 0.1 1 1015 140 140 ALA CB C 20.169 0.1 1 1016 140 140 ALA N N 115.587 0.1 1 1017 141 141 GLU H H 7.335 0.02 1 1018 141 141 GLU HA H 4.359 0.02 1 1019 141 141 GLU HB2 H 1.700 0.02 2 1020 141 141 GLU HB3 H 2.260 0.02 2 1021 141 141 GLU C C 176.988 0.1 1 1022 141 141 GLU CA C 56.167 0.1 1 1023 141 141 GLU CB C 31.621 0.1 1 1024 141 141 GLU N N 114.655 0.1 1 1025 142 142 VAL H H 7.407 0.02 1 1026 142 142 VAL HA H 4.228 0.02 1 1027 142 142 VAL CA C 63.033 0.1 1 1028 142 142 VAL CB C 32.399 0.1 1 1029 142 142 VAL N N 118.017 0.1 1 stop_ save_