data_18210 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Plasmodium 6-cysteine s48/45 Domain ; _BMRB_accession_number 18210 _BMRB_flat_file_name bmr18210.str _Entry_type original _Submission_date 2012-01-23 _Accession_date 2012-01-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the Plasmodium 6-cysteine s48/45 Domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai Mengli . . 2 Arredondo 'Silvia A.' a . 3 Clore Marius G. . 4 Miller Louis H. . 5 Takayama Yuki . . 6 Macdonald Nicholas J. . 7 Enderson Eric D. . 8 Aravind L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 671 "13C chemical shifts" 573 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-08 original author . stop_ _Original_release_date 2012-05-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Plasmodium 6-cysteine s48/45 domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22493233 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arredondo Silvia A. . 2 Cai Mengli . . 3 Takayama Yuki . . 4 Macdonald Nicholas J. . 5 Anderson 'D. Eric' . . 6 Aravind L. . . 7 Clore 'G. Marius' . . 8 Miller Louis H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6692 _Page_last 6697 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Conotoxin analogue [D-Ala2]BuIIIB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pf12 C terminal domain' $pf12 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_pf12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 14553.378 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; EKVKGCDFTTSESTIFSKGY SINEISNKSSNNQQDIVCTV KAHANDLIGFKCPSNYSVEP HDCFVSAFNLSGKNENLENK LKLTNIIMDHYNNTFYSRLP SLISDNWKFFCVCSKDNEKK LVFTVEAX ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LYS 3 VAL 4 LYS 5 GLY 6 CYS 7 ASP 8 PHE 9 THR 10 THR 11 SER 12 GLU 13 SER 14 THR 15 ILE 16 PHE 17 SER 18 LYS 19 GLY 20 TYR 21 SER 22 ILE 23 ASN 24 GLU 25 ILE 26 SER 27 ASN 28 LYS 29 SER 30 SER 31 ASN 32 ASN 33 GLN 34 GLN 35 ASP 36 ILE 37 VAL 38 CYS 39 THR 40 VAL 41 LYS 42 ALA 43 HIS 44 ALA 45 ASN 46 ASP 47 LEU 48 ILE 49 GLY 50 PHE 51 LYS 52 CYS 53 PRO 54 SER 55 ASN 56 TYR 57 SER 58 VAL 59 GLU 60 PRO 61 HIS 62 ASP 63 CYS 64 PHE 65 VAL 66 SER 67 ALA 68 PHE 69 ASN 70 LEU 71 SER 72 GLY 73 LYS 74 ASN 75 GLU 76 ASN 77 LEU 78 GLU 79 ASN 80 LYS 81 LEU 82 LYS 83 LEU 84 THR 85 ASN 86 ILE 87 ILE 88 MET 89 ASP 90 HIS 91 TYR 92 ASN 93 ASN 94 THR 95 PHE 96 TYR 97 SER 98 ARG 99 LEU 100 PRO 101 SER 102 LEU 103 ILE 104 SER 105 ASP 106 ASN 107 TRP 108 LYS 109 PHE 110 PHE 111 CYS 112 VAL 113 CYS 114 SER 115 LYS 116 ASP 117 ASN 118 GLU 119 LYS 120 LYS 121 LEU 122 VAL 123 PHE 124 THR 125 VAL 126 GLU 127 ALA 128 ANI stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LOE "Structure Of The Plasmodium 6-Cysteine S4845 DOMAIN" 99.22 127 100.00 100.00 8.65e-86 PDB 2YMO "Crystal Structure Of Pf12 Tandem 6-cys Domains From Plasmodium Falciparum" 99.22 289 100.00 100.00 2.57e-84 EMBL CAG25366 "6-cysteine protein, putative [Plasmodium falciparum 3D7]" 99.22 347 100.00 100.00 2.05e-83 GB AAA29649 "membrane protein Pf12 [Plasmodium falciparum]" 99.22 347 100.00 100.00 1.74e-83 GB AAF59950 "membrane protein Pf12 [Plasmodium falciparum]" 98.44 347 98.41 98.41 2.51e-81 GB ACR09927 "membrane protein Pf12 precursor, partial [Plasmodium falciparum]" 99.22 329 99.21 99.21 1.45e-82 GB ACR09928 "membrane protein Pf12 precursor, partial [Plasmodium falciparum]" 99.22 331 100.00 100.00 1.16e-83 GB ACR09929 "membrane protein Pf12 precursor, partial [Plasmodium falciparum]" 99.22 331 100.00 100.00 1.18e-83 REF XP_966114 "6-cysteine protein, putative [Plasmodium falciparum 3D7]" 99.22 347 100.00 100.00 2.05e-83 SP C6KSX0 "RecName: Full=Merozoite surface protein P12; Contains: RecName: Full=Merozoite surface protein P12, processed form; Flags: Prec" 99.22 347 100.00 100.00 2.05e-83 SP P19259 "RecName: Full=Merozoite surface protein P12; Flags: Precursor" 99.22 347 100.00 100.00 1.74e-83 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ANI _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 4-(trifluoromethyl)aniline _BMRB_code ANI _PDB_code ANI _Standard_residue_derivative . _Molecular_mass 161.124 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N C1 ? ? SING N HN1 ? ? SING N HN2 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 C7 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C7 F1 ? ? SING C7 F2 ? ? SING C7 F3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pf12 'Malaria parasite' 5833 Eukaryota . Plasmodium falciparum 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 $pf12 'recombinant technology' . Escherichia coli . pet28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pf12 0.4 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH5.0, no salt' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.0 . pH pressure 1 . atm temperature 308 . 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 'ammonium chloride' C 13 nitrogen ppm 0 na indirect . . . 1.0 TSP H 1 protons ppm 0 external direct . . . 1.0 acetate N 15 'methyl carbon' ppm 0 external indirect . . . 1.0 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 HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 'pf12 C terminal domain' _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 GLU HA H 4.318 0.03 1 2 1 1 GLU HB2 H 1.900 0.03 1 3 1 1 GLU HB3 H 2.023 0.03 1 4 1 1 GLU HG2 H 1.649 0.03 1 5 1 1 GLU HG3 H 2.286 0.03 1 6 1 1 GLU H H 8.473 0.03 1 7 1 1 GLU C C 176.164 0.1 1 8 1 1 GLU CA C 56.364 0.1 1 9 1 1 GLU CB C 30.442 0.1 1 10 1 1 GLU CG C 35.873 0.1 1 11 1 1 GLU N N 123.040 0.1 1 12 2 2 LYS HA H 4.169 0.03 1 13 2 2 LYS HB2 H 1.379 0.03 1 14 2 2 LYS HB3 H 1.518 0.03 1 15 2 2 LYS HG2 H 1.440 0.03 1 16 2 2 LYS HG3 H 1.320 0.03 1 17 2 2 LYS HD2 H 1.320 0.03 1 18 2 2 LYS HD3 H 1.140 0.03 1 19 2 2 LYS HE3 H 2.880 0.03 1 20 2 2 LYS C C 176.160 0.1 1 21 2 2 LYS CA C 55.965 0.1 1 22 2 2 LYS CB C 33.265 0.1 1 23 2 2 LYS CG C 25.318 0.1 1 24 2 2 LYS CD C 29.045 0.1 1 25 2 2 LYS CE C 42.447 0.1 1 26 3 3 VAL HA H 3.913 0.03 1 27 3 3 VAL HB H 1.785 0.03 1 28 3 3 VAL HG1 H 1.037 0.03 1 29 3 3 VAL HG2 H 0.840 0.03 1 30 3 3 VAL C C 175.820 0.1 1 31 3 3 VAL CA C 62.488 0.1 1 32 3 3 VAL CB C 32.780 0.1 1 33 3 3 VAL CG1 C 22.078 0.1 1 34 3 3 VAL CG2 C 22.440 0.1 1 35 4 4 LYS H H 8.507 0.03 1 36 4 4 LYS HA H 4.507 0.03 1 37 4 4 LYS HB2 H 2.026 0.03 1 38 4 4 LYS HB3 H 2.163 0.03 1 39 4 4 LYS HG2 H 1.675 0.03 1 40 4 4 LYS HG3 H 1.763 0.03 1 41 4 4 LYS HD2 H 1.727 0.03 1 42 4 4 LYS HD3 H 1.576 0.03 1 43 4 4 LYS HE3 H 3.088 0.03 1 44 4 4 LYS C C 174.923 0.1 1 45 4 4 LYS CA C 57.303 0.1 1 46 4 4 LYS CB C 32.251 0.1 1 47 4 4 LYS CG C 25.324 0.1 1 48 4 4 LYS CD C 29.405 0.1 1 49 4 4 LYS CE C 42.262 0.1 1 50 4 4 LYS N N 129.029 0.1 1 51 5 5 GLY H H 8.138 0.03 1 52 5 5 GLY HA2 H 4.033 0.03 1 53 5 5 GLY HA3 H 5.626 0.03 1 54 5 5 GLY C C 173.333 0.1 1 55 5 5 GLY CA C 46.264 0.1 1 56 5 5 GLY N N 110.242 0.1 1 57 6 6 CYS H H 6.750 0.03 1 58 6 6 CYS HA H 5.251 0.03 1 59 6 6 CYS HB2 H 2.030 0.03 1 60 6 6 CYS HB3 H 2.750 0.03 1 61 6 6 CYS C C 170.891 0.1 1 62 6 6 CYS CA C 54.850 0.1 1 63 6 6 CYS CB C 51.150 0.1 1 64 6 6 CYS N N 114.306 0.1 1 65 7 7 ASP HA H 4.748 0.03 1 66 7 7 ASP HB2 H 2.695 0.03 1 67 7 7 ASP HB3 H 3.731 0.03 1 68 7 7 ASP C C 175.607 0.1 1 69 7 7 ASP CA C 52.238 0.1 1 70 7 7 ASP CB C 41.617 0.1 1 71 8 8 PHE HA H 4.877 0.03 1 72 8 8 PHE HB2 H 2.947 0.03 1 73 8 8 PHE HB3 H 3.549 0.03 1 74 8 8 PHE HD1 H 7.072 0.03 3 75 8 8 PHE HD2 H 7.072 0.03 3 76 8 8 PHE HE1 H 7.040 0.03 3 77 8 8 PHE HE2 H 7.040 0.03 3 78 8 8 PHE HZ H 6.086 0.03 1 79 8 8 PHE C C 173.972 0.1 1 80 8 8 PHE CA C 59.455 0.1 1 81 8 8 PHE CB C 39.219 0.1 1 82 8 8 PHE CD1 C 132.950 0.1 3 83 8 8 PHE CD2 C 132.950 0.1 3 84 8 8 PHE CE1 C 130.464 0.1 3 85 8 8 PHE CE2 C 130.464 0.1 3 86 8 8 PHE CZ C 128.856 0.1 1 87 9 9 THR H H 8.996 0.03 1 88 9 9 THR HA H 4.611 0.03 1 89 9 9 THR HB H 4.378 0.03 1 90 9 9 THR HG2 H 0.846 0.03 1 91 9 9 THR C C 174.505 0.1 1 92 9 9 THR CA C 61.988 0.1 1 93 9 9 THR CB C 70.385 0.1 1 94 9 9 THR CG2 C 22.574 0.1 1 95 9 9 THR N N 105.421 0.1 1 96 10 10 THR H H 7.199 0.03 1 97 10 10 THR HA H 4.526 0.03 1 98 10 10 THR HB H 4.471 0.03 1 99 10 10 THR HG2 H 0.997 0.03 1 100 10 10 THR C C 171.202 0.1 1 101 10 10 THR CA C 60.774 0.1 1 102 10 10 THR CB C 68.040 0.1 1 103 10 10 THR CG2 C 18.790 0.1 1 104 10 10 THR N N 118.757 0.1 1 105 11 11 SER H H 7.997 0.03 1 106 11 11 SER HA H 3.907 0.03 1 107 11 11 SER HB2 H 3.985 0.03 1 108 11 11 SER HB3 H 3.644 0.03 1 109 11 11 SER C C 174.988 0.1 1 110 11 11 SER CA C 59.563 0.1 1 111 11 11 SER CB C 63.599 0.1 1 112 11 11 SER N N 117.117 0.1 1 113 12 12 GLU H H 8.375 0.03 1 114 12 12 GLU HA H 4.565 0.03 1 115 12 12 GLU HB2 H 1.755 0.03 1 116 12 12 GLU HB3 H 2.000 0.03 1 117 12 12 GLU HG3 H 2.153 0.03 1 118 12 12 GLU C C 175.108 0.1 1 119 12 12 GLU CA C 54.259 0.1 1 120 12 12 GLU CB C 28.928 0.1 1 121 12 12 GLU CG C 35.529 0.1 1 122 12 12 GLU N N 125.013 0.1 1 123 13 13 SER H H 7.879 0.03 1 124 13 13 SER HA H 4.130 0.03 1 125 13 13 SER HB3 H 3.845 0.03 1 126 13 13 SER C C 176.833 0.1 1 127 13 13 SER CA C 58.707 0.1 1 128 13 13 SER CB C 63.598 0.1 1 129 13 13 SER N N 114.959 0.1 1 130 14 14 THR H H 8.978 0.03 1 131 14 14 THR HA H 4.348 0.03 1 132 14 14 THR HB H 4.332 0.03 1 133 14 14 THR HG2 H 1.257 0.03 1 134 14 14 THR C C 174.550 0.1 1 135 14 14 THR CA C 62.435 0.1 1 136 14 14 THR CB C 69.114 0.1 1 137 14 14 THR CG2 C 21.949 0.1 1 138 14 14 THR N N 117.688 0.1 1 139 15 15 ILE H H 7.947 0.03 1 140 15 15 ILE HA H 4.038 0.03 1 141 15 15 ILE HB H 1.144 0.03 1 142 15 15 ILE HG12 H 1.311 0.03 1 143 15 15 ILE HG13 H 0.778 0.03 1 144 15 15 ILE HG2 H 0.098 0.03 1 145 15 15 ILE HD1 H 0.693 0.03 1 146 15 15 ILE C C 175.389 0.1 1 147 15 15 ILE CA C 62.700 0.1 1 148 15 15 ILE CB C 41.447 0.1 1 149 15 15 ILE CG1 C 26.890 0.1 1 150 15 15 ILE CG2 C 17.290 0.1 1 151 15 15 ILE CD1 C 13.810 0.1 1 152 15 15 ILE N N 118.851 0.1 1 153 16 16 PHE H H 7.792 0.03 1 154 16 16 PHE HA H 5.518 0.03 1 155 16 16 PHE HB2 H 2.623 0.03 1 156 16 16 PHE HB3 H 3.089 0.03 1 157 16 16 PHE HD1 H 6.959 0.03 3 158 16 16 PHE HD2 H 6.959 0.03 3 159 16 16 PHE HE1 H 6.805 0.03 3 160 16 16 PHE HE2 H 6.805 0.03 3 161 16 16 PHE HZ H 6.444 0.03 1 162 16 16 PHE C C 176.700 0.1 1 163 16 16 PHE CA C 57.462 0.1 1 164 16 16 PHE CB C 42.712 0.1 1 165 16 16 PHE CD1 C 131.180 0.1 3 166 16 16 PHE CD2 C 131.180 0.1 3 167 16 16 PHE CE1 C 131.100 0.1 3 168 16 16 PHE CE2 C 131.100 0.1 3 169 16 16 PHE CZ C 130.250 0.1 1 170 16 16 PHE N N 116.409 0.1 1 171 17 17 SER H H 8.666 0.03 1 172 17 17 SER HA H 3.984 0.03 1 173 17 17 SER HB2 H 3.864 0.03 1 174 17 17 SER HB3 H 4.176 0.03 1 175 17 17 SER C C 174.203 0.1 1 176 17 17 SER CA C 61.176 0.1 1 177 17 17 SER CB C 63.438 0.1 1 178 17 17 SER N N 114.126 0.1 1 179 18 18 LYS H H 8.031 0.03 1 180 18 18 LYS HA H 4.758 0.03 1 181 18 18 LYS HB2 H 1.953 0.03 1 182 18 18 LYS HB3 H 1.882 0.03 1 183 18 18 LYS HG3 H 1.717 0.03 1 184 18 18 LYS HD2 H 1.287 0.03 1 185 18 18 LYS HD3 H 1.425 0.03 1 186 18 18 LYS HE2 H 2.786 0.03 1 187 18 18 LYS HE3 H 2.935 0.03 1 188 18 18 LYS C C 174.029 0.1 1 189 18 18 LYS CA C 55.661 0.1 1 190 18 18 LYS CB C 35.049 0.1 1 191 18 18 LYS CG C 25.240 0.1 1 192 18 18 LYS CD C 29.170 0.1 1 193 18 18 LYS CE C 42.389 0.1 1 194 18 18 LYS N N 122.828 0.1 1 195 19 19 GLY H H 8.092 0.03 1 196 19 19 GLY HA2 H 4.165 0.03 1 197 19 19 GLY HA3 H 5.281 0.03 1 198 19 19 GLY C C 172.307 0.1 1 199 19 19 GLY CA C 44.946 0.1 1 200 19 19 GLY N N 112.051 0.1 1 201 20 20 TYR H H 7.968 0.03 1 202 20 20 TYR HA H 4.570 0.03 1 203 20 20 TYR HB2 H 2.615 0.03 1 204 20 20 TYR HB3 H 2.862 0.03 1 205 20 20 TYR HD1 H 6.838 0.03 3 206 20 20 TYR HD2 H 6.838 0.03 3 207 20 20 TYR HE1 H 6.714 0.03 3 208 20 20 TYR HE2 H 6.714 0.03 3 209 20 20 TYR C C 173.557 0.1 1 210 20 20 TYR CA C 57.512 0.1 1 211 20 20 TYR CB C 43.091 0.1 1 212 20 20 TYR CD1 C 133.050 0.1 3 213 20 20 TYR CD2 C 133.050 0.1 3 214 20 20 TYR CE1 C 118.160 0.1 3 215 20 20 TYR CE2 C 118.160 0.1 3 216 20 20 TYR N N 120.060 0.1 1 217 21 21 SER H H 8.761 0.03 1 218 21 21 SER HA H 4.562 0.03 1 219 21 21 SER HB2 H 4.011 0.03 1 220 21 21 SER HB3 H 4.188 0.03 1 221 21 21 SER C C 176.172 0.1 1 222 21 21 SER CA C 56.537 0.1 1 223 21 21 SER CB C 65.257 0.1 1 224 21 21 SER N N 115.201 0.1 1 225 22 22 ILE H H 8.646 0.03 1 226 22 22 ILE HA H 4.159 0.03 1 227 22 22 ILE HB H 2.013 0.03 1 228 22 22 ILE HG12 H 1.505 0.03 1 229 22 22 ILE HG13 H 1.428 0.03 1 230 22 22 ILE HG2 H 1.012 0.03 1 231 22 22 ILE HD1 H 0.974 0.03 1 232 22 22 ILE C C 177.561 0.1 1 233 22 22 ILE CA C 62.713 0.1 1 234 22 22 ILE CB C 37.855 0.1 1 235 22 22 ILE CG1 C 28.297 0.1 1 236 22 22 ILE CG2 C 17.742 0.1 1 237 22 22 ILE CD1 C 13.389 0.1 1 238 22 22 ILE N N 122.867 0.1 1 239 23 23 ASN HA H 4.545 0.03 1 240 23 23 ASN HB2 H 2.752 0.03 1 241 23 23 ASN HB3 H 2.816 0.03 1 242 23 23 ASN HD21 H 7.634 0.03 1 243 23 23 ASN HD22 H 6.991 0.03 1 244 23 23 ASN C C 176.647 0.1 1 245 23 23 ASN CA C 55.506 0.1 1 246 23 23 ASN CB C 38.453 0.1 1 247 23 23 ASN ND2 N 113.041 0.1 1 248 24 24 GLU H H 7.837 0.03 1 249 24 24 GLU HA H 4.286 0.03 1 250 24 24 GLU HB2 H 2.232 0.03 1 251 24 24 GLU HB3 H 2.402 0.03 1 252 24 24 GLU HG3 H 2.400 0.03 1 253 24 24 GLU C C 177.998 0.1 1 254 24 24 GLU CA C 58.306 0.1 1 255 24 24 GLU CB C 30.658 0.1 1 256 24 24 GLU CG C 37.119 0.1 1 257 24 24 GLU N N 118.601 0.1 1 258 25 25 ILE HA H 4.173 0.03 1 259 25 25 ILE HB H 2.114 0.03 1 260 25 25 ILE HG13 H 1.493 0.03 1 261 25 25 ILE HG2 H 0.959 0.03 1 262 25 25 ILE HD1 H 0.895 0.03 1 263 25 25 ILE C C 176.641 0.1 1 264 25 25 ILE CA C 62.612 0.1 1 265 25 25 ILE CB C 38.360 0.1 1 266 25 25 ILE CG1 C 26.989 0.1 1 267 25 25 ILE CG2 C 17.968 0.1 1 268 25 25 ILE CD1 C 14.007 0.1 1 269 26 26 SER H H 7.813 0.03 1 270 26 26 SER HA H 4.663 0.03 1 271 26 26 SER HB3 H 3.996 0.03 1 272 26 26 SER C C 174.462 0.1 1 273 26 26 SER CA C 58.392 0.1 1 274 26 26 SER CB C 64.380 0.1 1 275 26 26 SER N N 116.293 0.1 1 276 27 27 ASN H H 8.521 0.03 1 277 27 27 ASN HA H 4.721 0.03 1 278 27 27 ASN HB3 H 2.946 0.03 1 279 27 27 ASN HD21 H 7.540 0.03 1 280 27 27 ASN HD22 H 6.907 0.03 1 281 27 27 ASN C C 175.869 0.1 1 282 27 27 ASN CA C 54.010 0.1 1 283 27 27 ASN CB C 38.640 0.1 1 284 27 27 ASN N N 121.919 0.1 1 285 27 27 ASN ND2 N 112.280 0.1 1 286 28 28 LYS H H 8.367 0.03 1 287 28 28 LYS HA H 4.360 0.03 1 288 28 28 LYS HB2 H 1.792 0.03 1 289 28 28 LYS HB3 H 1.937 0.03 1 290 28 28 LYS HG3 H 1.688 0.03 1 291 28 28 LYS HD3 H 1.482 0.03 1 292 28 28 LYS HE3 H 3.016 0.03 1 293 28 28 LYS C C 176.952 0.1 1 294 28 28 LYS CA C 56.967 0.1 1 295 28 28 LYS CB C 32.730 0.1 1 296 28 28 LYS CG C 24.859 0.1 1 297 28 28 LYS CD C 28.908 0.1 1 298 28 28 LYS CE C 42.224 0.1 1 299 28 28 LYS N N 121.697 0.1 1 300 29 29 SER HA H 4.498 0.03 1 301 29 29 SER HB3 H 3.950 0.03 1 302 29 29 SER C C 174.741 0.1 1 303 29 29 SER CA C 58.557 0.1 1 304 29 29 SER CB C 63.945 0.1 1 305 30 30 SER H H 8.140 0.03 1 306 30 30 SER HA H 4.429 0.03 1 307 30 30 SER HB3 H 3.920 0.03 1 308 30 30 SER C C 174.467 0.1 1 309 30 30 SER CA C 58.616 0.1 1 310 30 30 SER CB C 63.834 0.1 1 311 30 30 SER N N 116.470 0.1 1 312 31 31 ASN H H 8.354 0.03 1 313 31 31 ASN HA H 4.697 0.03 1 314 31 31 ASN HB2 H 2.814 0.03 1 315 31 31 ASN HB3 H 2.906 0.03 1 316 31 31 ASN HD21 H 7.544 0.03 1 317 31 31 ASN HD22 H 6.890 0.03 1 318 31 31 ASN C C 174.930 0.1 1 319 31 31 ASN CA C 53.583 0.1 1 320 31 31 ASN CB C 38.733 0.1 1 321 31 31 ASN N N 119.457 0.1 1 322 31 31 ASN ND2 N 111.691 0.1 1 323 32 32 ASN H H 8.218 0.03 1 324 32 32 ASN HA H 4.698 0.03 1 325 32 32 ASN HB2 H 2.758 0.03 1 326 32 32 ASN HB3 H 2.865 0.03 1 327 32 32 ASN HD21 H 7.507 0.03 1 328 32 32 ASN HD22 H 6.890 0.03 1 329 32 32 ASN C C 174.979 0.1 1 330 32 32 ASN CA C 53.580 0.1 1 331 32 32 ASN CB C 38.810 0.1 1 332 32 32 ASN N N 118.038 0.1 1 333 32 32 ASN ND2 N 112.501 0.1 1 334 33 33 GLN H H 8.337 0.03 1 335 33 33 GLN HA H 4.353 0.03 1 336 33 33 GLN HB2 H 1.942 0.03 1 337 33 33 GLN HB3 H 2.211 0.03 1 338 33 33 GLN HG3 H 2.331 0.03 1 339 33 33 GLN HE21 H 7.419 0.03 1 340 33 33 GLN HE22 H 6.779 0.03 1 341 33 33 GLN C C 175.735 0.1 1 342 33 33 GLN CA C 55.883 0.1 1 343 33 33 GLN CB C 29.131 0.1 1 344 33 33 GLN CG C 34.015 0.1 1 345 33 33 GLN N N 119.603 0.1 1 346 33 33 GLN NE2 N 112.062 0.1 1 347 34 34 GLN H H 8.087 0.03 1 348 34 34 GLN HA H 4.278 0.03 1 349 34 34 GLN HB2 H 1.973 0.03 1 350 34 34 GLN HB3 H 2.119 0.03 1 351 34 34 GLN HG3 H 2.384 0.03 1 352 34 34 GLN HE21 H 6.804 0.03 1 353 34 34 GLN HE22 H 7.464 0.03 1 354 34 34 GLN C C 175.170 0.1 1 355 34 34 GLN CA C 56.102 0.1 1 356 34 34 GLN CB C 29.870 0.1 1 357 34 34 GLN CG C 33.975 0.1 1 358 34 34 GLN NE2 N 112.140 0.1 1 359 35 35 ASP H H 8.033 0.03 1 360 35 35 ASP HA H 4.720 0.03 1 361 35 35 ASP HB2 H 2.231 0.03 1 362 35 35 ASP HB3 H 2.411 0.03 1 363 35 35 ASP C C 175.810 0.1 1 364 35 35 ASP CA C 54.292 0.1 1 365 35 35 ASP CB C 41.462 0.1 1 366 36 36 ILE H H 8.421 0.03 1 367 36 36 ILE HA H 4.064 0.03 1 368 36 36 ILE HB H 1.820 0.03 1 369 36 36 ILE HG12 H 1.160 0.03 1 370 36 36 ILE HG13 H 1.340 0.03 1 371 36 36 ILE HG2 H 0.484 0.03 1 372 36 36 ILE HD1 H 0.748 0.03 1 373 36 36 ILE C C 173.823 0.1 1 374 36 36 ILE CA C 60.506 0.1 1 375 36 36 ILE CB C 37.712 0.1 1 376 36 36 ILE CG1 C 27.253 0.1 1 377 36 36 ILE CG2 C 17.509 0.1 1 378 36 36 ILE CD1 C 12.363 0.1 1 379 36 36 ILE N N 122.378 0.1 1 380 37 37 VAL HA H 4.507 0.03 1 381 37 37 VAL HB H 1.862 0.03 1 382 37 37 VAL HG1 H 0.626 0.03 1 383 37 37 VAL HG2 H 0.645 0.03 1 384 37 37 VAL C C 174.956 0.1 1 385 37 37 VAL CA C 61.535 0.1 1 386 37 37 VAL CB C 32.932 0.1 1 387 37 37 VAL CG1 C 20.995 0.1 1 388 37 37 VAL CG2 C 20.247 0.1 1 389 38 38 CYS HA H 4.781 0.03 1 390 38 38 CYS HB3 H 3.434 0.03 1 391 38 38 CYS C C 172.106 0.1 1 392 38 38 CYS CA C 55.218 0.1 1 393 38 38 CYS CB C 49.957 0.1 1 394 39 39 THR H H 8.229 0.03 1 395 39 39 THR HA H 4.998 0.03 1 396 39 39 THR HB H 3.768 0.03 1 397 39 39 THR HG2 H 0.861 0.03 1 398 39 39 THR C C 174.687 0.1 1 399 39 39 THR CA C 61.514 0.1 1 400 39 39 THR CB C 69.880 0.1 1 401 39 39 THR CG2 C 21.284 0.1 1 402 39 39 THR N N 123.385 0.1 1 403 40 40 VAL H H 8.892 0.03 1 404 40 40 VAL HA H 4.280 0.03 1 405 40 40 VAL HB H 1.864 0.03 1 406 40 40 VAL HG1 H 0.860 0.03 1 407 40 40 VAL HG2 H 0.921 0.03 1 408 40 40 VAL C C 173.622 0.1 1 409 40 40 VAL CA C 60.407 0.1 1 410 40 40 VAL CB C 34.800 0.1 1 411 40 40 VAL CG1 C 21.250 0.1 1 412 40 40 VAL CG2 C 21.540 0.1 1 413 40 40 VAL N N 125.782 0.1 1 414 41 41 LYS HA H 4.905 0.03 1 415 41 41 LYS HB3 H 1.751 0.03 1 416 41 41 LYS HG3 H 1.601 0.03 1 417 41 41 LYS HD3 H 1.301 0.03 1 418 41 41 LYS HE3 H 2.906 0.03 1 419 41 41 LYS C C 175.624 0.1 1 420 41 41 LYS CA C 54.247 0.1 1 421 41 41 LYS CB C 31.902 0.1 1 422 41 41 LYS CG C 24.622 0.1 1 423 41 41 LYS CD C 28.734 0.1 1 424 41 41 LYS CE C 42.146 0.1 1 425 42 42 ALA HA H 4.307 0.03 1 426 42 42 ALA HB H 1.275 0.03 1 427 42 42 ALA C C 175.028 0.1 1 428 42 42 ALA CA C 51.544 0.1 1 429 42 42 ALA CB C 22.233 0.1 1 430 43 43 HIS H H 8.722 0.03 1 431 43 43 HIS HA H 4.779 0.03 1 432 43 43 HIS HB2 H 3.377 0.03 1 433 43 43 HIS HB3 H 3.377 0.03 1 434 43 43 HIS HD2 H 7.357 0.03 1 435 43 43 HIS HE1 H 8.552 0.03 1 436 43 43 HIS C C 172.767 0.1 1 437 43 43 HIS CA C 53.601 0.1 1 438 43 43 HIS CB C 31.299 0.1 1 439 43 43 HIS CD2 C 119.900 0.1 1 440 43 43 HIS CE1 C 136.220 0.1 1 441 44 44 ALA H H 8.468 0.03 1 442 44 44 ALA HA H 4.040 0.03 1 443 44 44 ALA HB H 1.310 0.03 1 444 44 44 ALA C C 178.087 0.1 1 445 44 44 ALA CA C 53.862 0.1 1 446 44 44 ALA CB C 19.024 0.1 1 447 45 45 ASN H H 7.356 0.03 1 448 45 45 ASN HA H 4.342 0.03 1 449 45 45 ASN HB3 H 3.049 0.03 1 450 45 45 ASN HD21 H 7.414 0.03 1 451 45 45 ASN HD22 H 7.779 0.03 1 452 45 45 ASN C C 174.441 0.1 1 453 45 45 ASN CA C 55.328 0.1 1 454 45 45 ASN CB C 38.679 0.1 1 455 45 45 ASN N N 113.483 0.1 1 456 45 45 ASN ND2 N 113.632 0.1 1 457 46 46 ASP H H 7.959 0.03 1 458 46 46 ASP HA H 4.591 0.03 1 459 46 46 ASP HB2 H 2.500 0.03 1 460 46 46 ASP HB3 H 2.990 0.03 1 461 46 46 ASP C C 175.724 0.1 1 462 46 46 ASP CA C 56.169 0.1 1 463 46 46 ASP CB C 41.519 0.1 1 464 46 46 ASP N N 120.941 0.1 1 465 47 47 LEU H H 8.156 0.03 1 466 47 47 LEU HA H 4.976 0.03 1 467 47 47 LEU HB2 H 1.404 0.03 1 468 47 47 LEU HB3 H 1.897 0.03 1 469 47 47 LEU HG H 1.640 0.03 1 470 47 47 LEU HD1 H 0.904 0.03 1 471 47 47 LEU HD2 H 0.818 0.03 1 472 47 47 LEU C C 175.735 0.1 1 473 47 47 LEU CA C 54.691 0.1 1 474 47 47 LEU CB C 43.566 0.1 1 475 47 47 LEU CG C 27.378 0.1 1 476 47 47 LEU CD1 C 23.787 0.1 1 477 47 47 LEU CD2 C 25.997 0.1 1 478 47 47 LEU N N 123.735 0.1 1 479 48 48 ILE HA H 6.271 0.03 1 480 48 48 ILE HB H 2.110 0.03 1 481 48 48 ILE HG12 H 1.358 0.03 1 482 48 48 ILE HG13 H 1.071 0.03 1 483 48 48 ILE HG2 H 1.024 0.03 1 484 48 48 ILE HD1 H 0.950 0.03 1 485 48 48 ILE C C 175.979 0.1 1 486 48 48 ILE CA C 58.953 0.1 1 487 48 48 ILE CB C 44.138 0.1 1 488 48 48 ILE CG1 C 25.702 0.1 1 489 48 48 ILE CG2 C 18.376 0.1 1 490 48 48 ILE CD1 C 16.087 0.1 1 491 49 49 GLY H H 7.900 0.03 1 492 49 49 GLY HA2 H 4.873 0.03 1 493 49 49 GLY HA3 H 4.123 0.03 1 494 49 49 GLY C C 169.506 0.1 1 495 49 49 GLY CA C 48.190 0.1 1 496 49 49 GLY N N 102.726 0.1 1 497 50 50 PHE H H 8.248 0.03 1 498 50 50 PHE HA H 3.913 0.03 1 499 50 50 PHE HB2 H 2.383 0.03 1 500 50 50 PHE HB3 H 2.677 0.03 1 501 50 50 PHE HD1 H 6.193 0.03 3 502 50 50 PHE HD2 H 6.193 0.03 3 503 50 50 PHE HE1 H 6.476 0.03 3 504 50 50 PHE HE2 H 6.476 0.03 3 505 50 50 PHE HZ H 6.086 0.03 1 506 50 50 PHE C C 171.823 0.1 1 507 50 50 PHE CA C 55.727 0.1 1 508 50 50 PHE CB C 41.029 0.1 1 509 50 50 PHE CD1 C 131.790 0.1 3 510 50 50 PHE CD2 C 131.790 0.1 3 511 50 50 PHE CE1 C 130.558 0.1 3 512 50 50 PHE CE2 C 130.558 0.1 3 513 50 50 PHE CZ C 128.876 0.1 1 514 50 50 PHE N N 111.884 0.1 1 515 51 51 LYS H H 7.857 0.03 1 516 51 51 LYS HA H 5.384 0.03 1 517 51 51 LYS HB3 H 1.693 0.03 1 518 51 51 LYS HG3 H 1.835 0.03 1 519 51 51 LYS HD2 H 1.508 0.03 1 520 51 51 LYS HD3 H 1.078 0.03 1 521 51 51 LYS HE3 H 2.997 0.03 1 522 51 51 LYS C C 176.140 0.1 1 523 51 51 LYS CA C 54.421 0.1 1 524 51 51 LYS CB C 37.920 0.1 1 525 51 51 LYS CG C 24.872 0.1 1 526 51 51 LYS CD C 30.335 0.1 1 527 51 51 LYS CE C 42.562 0.1 1 528 51 51 LYS N N 117.924 0.1 1 529 52 52 CYS HA H 5.021 0.03 1 530 52 52 CYS HB2 H 3.078 0.03 1 531 52 52 CYS HB3 H 2.756 0.03 1 532 52 52 CYS CA C 52.191 0.1 1 533 52 52 CYS CB C 41.187 0.1 1 534 53 53 PRO HA H 4.377 0.03 1 535 53 53 PRO HB2 H 1.833 0.03 1 536 53 53 PRO HB3 H 2.438 0.03 1 537 53 53 PRO HG2 H 1.566 0.03 1 538 53 53 PRO HG3 H 1.067 0.03 1 539 53 53 PRO HD2 H 3.164 0.03 1 540 53 53 PRO HD3 H 2.310 0.03 1 541 53 53 PRO C C 177.624 0.1 1 542 53 53 PRO CA C 62.570 0.1 1 543 53 53 PRO CB C 31.256 0.1 1 544 53 53 PRO CG C 27.648 0.1 1 545 53 53 PRO CD C 50.413 0.1 1 546 54 54 SER HA H 4.106 0.03 1 547 54 54 SER HB2 H 3.966 0.03 1 548 54 54 SER C C 174.271 0.1 1 549 54 54 SER CA C 61.221 0.1 1 550 54 54 SER CB C 63.243 0.1 1 551 55 55 ASN H H 8.712 0.03 1 552 55 55 ASN HA H 4.673 0.03 1 553 55 55 ASN HB3 H 3.171 0.03 1 554 55 55 ASN HD21 H 7.574 0.03 1 555 55 55 ASN HD22 H 6.943 0.03 1 556 55 55 ASN C C 174.556 0.1 1 557 55 55 ASN CA C 53.864 0.1 1 558 55 55 ASN CB C 36.924 0.1 1 559 55 55 ASN N N 115.116 0.1 1 560 55 55 ASN ND2 N 111.332 0.1 1 561 56 56 TYR H H 7.637 0.03 1 562 56 56 TYR HA H 4.692 0.03 1 563 56 56 TYR HB2 H 2.627 0.03 1 564 56 56 TYR HB3 H 3.096 0.03 1 565 56 56 TYR HD1 H 6.835 0.03 3 566 56 56 TYR HD2 H 6.835 0.03 3 567 56 56 TYR HE1 H 6.655 0.03 3 568 56 56 TYR HE2 H 6.655 0.03 3 569 56 56 TYR C C 176.019 0.1 1 570 56 56 TYR CA C 57.469 0.1 1 571 56 56 TYR CB C 38.698 0.1 1 572 56 56 TYR CD1 C 132.090 0.1 3 573 56 56 TYR CD2 C 132.090 0.1 3 574 56 56 TYR CE1 C 118.160 0.1 3 575 56 56 TYR CE2 C 118.160 0.1 3 576 56 56 TYR N N 120.489 0.1 1 577 57 57 SER H H 9.323 0.03 1 578 57 57 SER HA H 4.915 0.03 1 579 57 57 SER HB2 H 3.865 0.03 1 580 57 57 SER HB3 H 3.897 0.03 1 581 57 57 SER C C 173.649 0.1 1 582 57 57 SER CA C 57.586 0.1 1 583 57 57 SER CB C 64.766 0.1 1 584 57 57 SER N N 117.381 0.1 1 585 58 58 VAL H H 8.474 0.03 1 586 58 58 VAL HA H 4.812 0.03 1 587 58 58 VAL HB H 1.850 0.03 1 588 58 58 VAL HG1 H 0.923 0.03 1 589 58 58 VAL HG2 H 0.575 0.03 1 590 58 58 VAL C C 174.911 0.1 1 591 58 58 VAL CA C 61.889 0.1 1 592 58 58 VAL CB C 33.185 0.1 1 593 58 58 VAL CG1 C 21.939 0.1 1 594 58 58 VAL CG2 C 20.114 0.1 1 595 58 58 VAL N N 125.696 0.1 1 596 59 59 GLU HA H 4.660 0.03 1 597 59 59 GLU HB2 H 2.134 0.03 1 598 59 59 GLU HB3 H 1.972 0.03 1 599 59 59 GLU HG3 H 2.236 0.03 1 600 59 59 GLU CA C 52.599 0.1 1 601 59 59 GLU CB C 32.910 0.1 1 602 59 59 GLU CG C 35.260 0.1 1 603 60 60 PRO HA H 4.700 0.03 1 604 60 60 PRO HB2 H 1.792 0.03 1 605 60 60 PRO HB3 H 2.099 0.03 1 606 60 60 PRO HG2 H 0.890 0.03 1 607 60 60 PRO HG3 H 1.099 0.03 1 608 60 60 PRO HD2 H 3.616 0.03 1 609 60 60 PRO HD3 H 2.673 0.03 1 610 60 60 PRO C C 176.708 0.1 1 611 60 60 PRO CA C 62.731 0.1 1 612 60 60 PRO CB C 34.006 0.1 1 613 60 60 PRO CG C 25.456 0.1 1 614 60 60 PRO CD C 49.568 0.1 1 615 61 61 HIS HA H 4.363 0.03 1 616 61 61 HIS HB2 H 3.378 0.03 1 617 61 61 HIS HB3 H 3.378 0.03 1 618 61 61 HIS HD2 H 7.376 0.03 1 619 61 61 HIS HE1 H 8.314 0.03 1 620 61 61 HIS C C 174.320 0.1 1 621 61 61 HIS CA C 58.473 0.1 1 622 61 61 HIS CB C 28.515 0.1 1 623 61 61 HIS CD2 C 120.370 0.1 1 624 61 61 HIS CE1 C 136.400 0.1 1 625 62 62 ASP HA H 5.043 0.03 1 626 62 62 ASP HB2 H 2.298 0.03 1 627 62 62 ASP HB3 H 2.810 0.03 1 628 62 62 ASP CA C 51.338 0.1 1 629 62 62 ASP CB C 38.510 0.1 1 630 63 63 CYS H H 6.446 0.03 1 631 63 63 CYS HA H 4.223 0.03 1 632 63 63 CYS HB2 H 2.197 0.03 1 633 63 63 CYS HB3 H 2.608 0.03 1 634 63 63 CYS C C 171.976 0.1 1 635 63 63 CYS CA C 59.504 0.1 1 636 63 63 CYS CB C 41.081 0.1 1 637 63 63 CYS N N 120.346 0.1 1 638 64 64 PHE H H 7.697 0.03 1 639 64 64 PHE HA H 4.220 0.03 1 640 64 64 PHE HB2 H 2.606 0.03 1 641 64 64 PHE HB3 H 2.197 0.03 1 642 64 64 PHE HD1 H 6.558 0.03 3 643 64 64 PHE HD2 H 6.558 0.03 3 644 64 64 PHE HE1 H 7.280 0.03 3 645 64 64 PHE HE2 H 7.280 0.03 3 646 64 64 PHE HZ H 7.050 0.03 1 647 64 64 PHE C C 177.110 0.1 1 648 64 64 PHE CA C 59.591 0.1 1 649 64 64 PHE CB C 41.149 0.1 1 650 64 64 PHE CD1 C 132.150 0.1 3 651 64 64 PHE CD2 C 132.150 0.1 3 652 64 64 PHE CE1 C 130.600 0.1 3 653 64 64 PHE CE2 C 130.600 0.1 3 654 64 64 PHE CZ C 128.800 0.1 1 655 64 64 PHE N N 116.155 0.1 1 656 65 65 VAL H H 8.449 0.03 1 657 65 65 VAL HA H 3.965 0.03 1 658 65 65 VAL HB H 2.483 0.03 1 659 65 65 VAL HG1 H 1.087 0.03 1 660 65 65 VAL HG2 H 0.999 0.03 1 661 65 65 VAL C C 176.948 0.1 1 662 65 65 VAL CA C 66.963 0.1 1 663 65 65 VAL CB C 31.084 0.1 1 664 65 65 VAL CG1 C 22.675 0.1 1 665 65 65 VAL CG2 C 21.600 0.1 1 666 65 65 VAL N N 119.794 0.1 1 667 66 66 SER H H 7.706 0.03 1 668 66 66 SER HA H 5.041 0.03 1 669 66 66 SER HB2 H 3.698 0.03 1 670 66 66 SER HB3 H 3.532 0.03 1 671 66 66 SER C C 173.905 0.1 1 672 66 66 SER CA C 56.701 0.1 1 673 66 66 SER CB C 65.738 0.1 1 674 66 66 SER N N 113.648 0.1 1 675 67 67 ALA H H 9.280 0.03 1 676 67 67 ALA HA H 4.044 0.03 1 677 67 67 ALA HB H 1.321 0.03 1 678 67 67 ALA C C 175.316 0.1 1 679 67 67 ALA CA C 52.122 0.1 1 680 67 67 ALA CB C 23.827 0.1 1 681 67 67 ALA N N 115.370 0.1 1 682 68 68 PHE H H 8.520 0.03 1 683 68 68 PHE HA H 4.999 0.03 1 684 68 68 PHE HB2 H 1.187 0.03 1 685 68 68 PHE HB3 H 2.241 0.03 1 686 68 68 PHE HD1 H 6.744 0.03 3 687 68 68 PHE HD2 H 6.744 0.03 3 688 68 68 PHE HE1 H 7.133 0.03 3 689 68 68 PHE HE2 H 7.133 0.03 3 690 68 68 PHE HZ H 7.185 0.03 1 691 68 68 PHE C C 176.533 0.1 1 692 68 68 PHE CA C 57.538 0.1 1 693 68 68 PHE CB C 38.964 0.1 1 694 68 68 PHE CD1 C 131.710 0.1 3 695 68 68 PHE CD2 C 131.710 0.1 3 696 68 68 PHE CE1 C 131.230 0.1 3 697 68 68 PHE CE2 C 131.230 0.1 3 698 68 68 PHE CZ C 129.210 0.1 1 699 68 68 PHE N N 116.820 0.1 1 700 69 69 ASN H H 8.498 0.03 1 701 69 69 ASN HA H 5.042 0.03 1 702 69 69 ASN HB2 H 3.630 0.03 1 703 69 69 ASN HB3 H 3.036 0.03 1 704 69 69 ASN HD21 H 7.893 0.03 1 705 69 69 ASN HD22 H 6.870 0.03 1 706 69 69 ASN C C 176.820 0.1 1 707 69 69 ASN CA C 51.036 0.1 1 708 69 69 ASN CB C 39.494 0.1 1 709 69 69 ASN N N 118.203 0.1 1 710 69 69 ASN ND2 N 112.250 0.1 1 711 70 70 LEU H H 8.514 0.03 1 712 70 70 LEU HA H 4.279 0.03 1 713 70 70 LEU HB3 H 1.765 0.03 1 714 70 70 LEU HG H 1.812 0.03 1 715 70 70 LEU HD1 H 0.945 0.03 1 716 70 70 LEU HD2 H 0.909 0.03 1 717 70 70 LEU C C 178.484 0.1 1 718 70 70 LEU CA C 57.764 0.1 1 719 70 70 LEU CB C 41.638 0.1 1 720 70 70 LEU CG C 27.450 0.1 1 721 70 70 LEU CD1 C 25.003 0.1 1 722 70 70 LEU CD2 C 23.842 0.1 1 723 70 70 LEU N N 118.189 0.1 1 724 71 71 SER H H 8.049 0.03 1 725 71 71 SER HA H 4.572 0.03 1 726 71 71 SER HB3 H 4.001 0.03 1 727 71 71 SER C C 174.682 0.1 1 728 71 71 SER CA C 58.758 0.1 1 729 71 71 SER CB C 63.762 0.1 1 730 71 71 SER N N 113.939 0.1 1 731 72 72 GLY H H 8.641 0.03 1 732 72 72 GLY HA2 H 3.570 0.03 1 733 72 72 GLY HA3 H 4.200 0.03 1 734 72 72 GLY C C 173.549 0.1 1 735 72 72 GLY CA C 45.638 0.1 1 736 72 72 GLY N N 109.936 0.1 1 737 73 73 LYS H H 7.738 0.03 1 738 73 73 LYS HA H 4.553 0.03 1 739 73 73 LYS HB2 H 1.717 0.03 1 740 73 73 LYS HB3 H 1.868 0.03 1 741 73 73 LYS HG3 H 1.672 0.03 1 742 73 73 LYS HD2 H 1.355 0.03 1 743 73 73 LYS HD3 H 1.449 0.03 1 744 73 73 LYS HE3 H 3.017 0.03 1 745 73 73 LYS C C 175.750 0.1 1 746 73 73 LYS CA C 54.658 0.1 1 747 73 73 LYS CB C 33.741 0.1 1 748 73 73 LYS CG C 24.852 0.1 1 749 73 73 LYS CD C 28.680 0.1 1 750 73 73 LYS CE C 42.447 0.1 1 751 73 73 LYS N N 119.884 0.1 1 752 74 74 ASN HA H 4.520 0.03 1 753 74 74 ASN HB2 H 2.491 0.03 1 754 74 74 ASN HB3 H 2.629 0.03 1 755 74 74 ASN HD21 H 7.007 0.03 1 756 74 74 ASN HD22 H 6.738 0.03 1 757 74 74 ASN C C 174.680 0.1 1 758 74 74 ASN CA C 54.232 0.1 1 759 74 74 ASN CB C 39.327 0.1 1 760 74 74 ASN ND2 N 109.880 0.1 1 761 75 75 GLU H H 8.835 0.03 1 762 75 75 GLU HA H 4.598 0.03 1 763 75 75 GLU HB3 H 1.901 0.03 1 764 75 75 GLU HG3 H 2.202 0.03 1 765 75 75 GLU C C 174.547 0.1 1 766 75 75 GLU CA C 54.887 0.1 1 767 75 75 GLU CB C 32.908 0.1 1 768 75 75 GLU CG C 35.318 0.1 1 769 75 75 GLU N N 124.834 0.1 1 770 76 76 ASN H H 8.580 0.03 1 771 76 76 ASN HA H 4.675 0.03 1 772 76 76 ASN HB3 H 2.755 0.03 1 773 76 76 ASN HD21 H 7.033 0.03 1 774 76 76 ASN HD22 H 7.550 0.03 1 775 76 76 ASN C C 175.670 0.1 1 776 76 76 ASN CA C 54.120 0.1 1 777 76 76 ASN CB C 39.042 0.1 1 778 76 76 ASN N N 121.549 0.1 1 779 76 76 ASN ND2 N 112.411 0.1 1 780 77 77 LEU H H 8.610 0.03 1 781 77 77 LEU HA H 4.107 0.03 1 782 77 77 LEU HB2 H 1.321 0.03 1 783 77 77 LEU HB3 H 1.398 0.03 1 784 77 77 LEU HG H 1.164 0.03 1 785 77 77 LEU HD1 H 0.172 0.03 1 786 77 77 LEU HD2 H 0.136 0.03 1 787 77 77 LEU C C 178.104 0.1 1 788 77 77 LEU CA C 55.991 0.1 1 789 77 77 LEU CB C 42.384 0.1 1 790 77 77 LEU CG C 26.263 0.1 1 791 77 77 LEU CD1 C 22.675 0.1 1 792 77 77 LEU CD2 C 24.212 0.1 1 793 77 77 LEU N N 125.808 0.1 1 794 78 78 GLU HA H 4.016 0.03 1 795 78 78 GLU HB2 H 2.097 0.03 1 796 78 78 GLU HB3 H 2.184 0.03 1 797 78 78 GLU HG3 H 2.281 0.03 1 798 78 78 GLU C C 176.833 0.1 1 799 78 78 GLU CA C 59.650 0.1 1 800 78 78 GLU CB C 29.684 0.1 1 801 78 78 GLU CG C 35.603 0.1 1 802 79 79 ASN H H 8.257 0.03 1 803 79 79 ASN HA H 4.564 0.03 1 804 79 79 ASN HB3 H 2.785 0.03 1 805 79 79 ASN C C 175.510 0.1 1 806 79 79 ASN CA C 54.392 0.1 1 807 79 79 ASN CB C 38.718 0.1 1 808 79 79 ASN N N 114.719 0.1 1 809 80 80 LYS H H 7.818 0.03 1 810 80 80 LYS HA H 4.293 0.03 1 811 80 80 LYS HB3 H 1.655 0.03 1 812 80 80 LYS HG3 H 1.630 0.03 1 813 80 80 LYS HD2 H 1.380 0.03 1 814 80 80 LYS HD3 H 1.290 0.03 1 815 80 80 LYS HE3 H 2.960 0.03 1 816 80 80 LYS C C 175.748 0.1 1 817 80 80 LYS CA C 57.765 0.1 1 818 80 80 LYS CB C 34.345 0.1 1 819 80 80 LYS CG C 24.761 0.1 1 820 80 80 LYS CD C 28.927 0.1 1 821 80 80 LYS CE C 42.086 0.1 1 822 80 80 LYS N N 118.906 0.1 1 823 81 81 LEU HA H 4.150 0.03 1 824 81 81 LEU HB2 H 0.826 0.03 1 825 81 81 LEU HB3 H 1.199 0.03 1 826 81 81 LEU HD1 H 0.224 0.03 1 827 81 81 LEU HD2 H 0.189 0.03 1 828 81 81 LEU C C 174.688 0.1 1 829 81 81 LEU CA C 54.522 0.1 1 830 81 81 LEU CB C 43.063 0.1 1 831 81 81 LEU CD1 C 24.000 0.1 1 832 81 81 LEU CD2 C 24.300 0.1 1 833 82 82 LYS HA H 4.169 0.03 1 834 82 82 LYS HB3 H 1.837 0.03 1 835 82 82 LYS HG3 H 1.682 0.03 1 836 82 82 LYS HD3 H 1.320 0.03 1 837 82 82 LYS HE3 H 3.005 0.03 1 838 82 82 LYS C C 175.701 0.1 1 839 82 82 LYS CA C 56.168 0.1 1 840 82 82 LYS CB C 30.017 0.1 1 841 82 82 LYS CG C 24.766 0.1 1 842 82 82 LYS CD C 28.879 0.1 1 843 82 82 LYS CE C 42.515 0.1 1 844 83 83 LEU H H 7.485 0.03 1 845 83 83 LEU HA H 4.420 0.03 1 846 83 83 LEU HB2 H 1.296 0.03 1 847 83 83 LEU HB3 H 1.667 0.03 1 848 83 83 LEU HG H 1.486 0.03 1 849 83 83 LEU HD1 H 0.785 0.03 1 850 83 83 LEU HD2 H 0.870 0.03 1 851 83 83 LEU C C 177.184 0.1 1 852 83 83 LEU CA C 55.219 0.1 1 853 83 83 LEU CB C 42.311 0.1 1 854 83 83 LEU CG C 27.280 0.1 1 855 83 83 LEU CD1 C 24.060 0.1 1 856 83 83 LEU CD2 C 25.480 0.1 1 857 83 83 LEU N N 120.762 0.1 1 858 84 84 THR H H 8.519 0.03 1 859 84 84 THR HA H 4.712 0.03 1 860 84 84 THR HB H 4.251 0.03 1 861 84 84 THR HG2 H 1.136 0.03 1 862 84 84 THR C C 173.001 0.1 1 863 84 84 THR CA C 59.883 0.1 1 864 84 84 THR CB C 71.825 0.1 1 865 84 84 THR CG2 C 21.093 0.1 1 866 84 84 THR N N 110.955 0.1 1 867 85 85 ASN H H 8.850 0.03 1 868 85 85 ASN HA H 4.146 0.03 1 869 85 85 ASN HB2 H 2.456 0.03 1 870 85 85 ASN HB3 H 2.984 0.03 1 871 85 85 ASN HD21 H 7.400 0.03 1 872 85 85 ASN HD22 H 6.919 0.03 1 873 85 85 ASN C C 173.572 0.1 1 874 85 85 ASN CA C 54.319 0.1 1 875 85 85 ASN CB C 38.908 0.1 1 876 85 85 ASN N N 117.589 0.1 1 877 85 85 ASN ND2 N 111.340 0.1 1 878 86 86 ILE HA H 4.292 0.03 1 879 86 86 ILE HB H 1.680 0.03 1 880 86 86 ILE HG12 H 0.693 0.03 1 881 86 86 ILE HG13 H 1.325 0.03 1 882 86 86 ILE HG2 H 1.032 0.03 1 883 86 86 ILE HD1 H 0.754 0.03 1 884 86 86 ILE C C 177.346 0.1 1 885 86 86 ILE CA C 62.807 0.1 1 886 86 86 ILE CB C 38.699 0.1 1 887 86 86 ILE CG1 C 28.520 0.1 1 888 86 86 ILE CG2 C 18.316 0.1 1 889 86 86 ILE CD1 C 14.160 0.1 1 890 87 87 ILE H H 9.166 0.03 1 891 87 87 ILE HA H 4.255 0.03 1 892 87 87 ILE HB H 1.907 0.03 1 893 87 87 ILE HG12 H 1.065 0.03 1 894 87 87 ILE HG13 H 1.450 0.03 1 895 87 87 ILE HG2 H 0.886 0.03 1 896 87 87 ILE HD1 H 0.684 0.03 1 897 87 87 ILE C C 174.493 0.1 1 898 87 87 ILE CA C 60.152 0.1 1 899 87 87 ILE CB C 41.110 0.1 1 900 87 87 ILE CG1 C 26.613 0.1 1 901 87 87 ILE CG2 C 16.634 0.1 1 902 87 87 ILE CD1 C 12.244 0.1 1 903 87 87 ILE N N 131.807 0.1 1 904 88 88 MET HA H 4.017 0.03 1 905 88 88 MET HB2 H 1.231 0.03 1 906 88 88 MET HB3 H 1.998 0.03 1 907 88 88 MET HG2 H 2.358 0.03 1 908 88 88 MET HG3 H 2.692 0.03 1 909 88 88 MET HE H 2.082 0.03 1 910 88 88 MET C C 173.613 0.1 1 911 88 88 MET CA C 53.287 0.1 1 912 88 88 MET CB C 33.478 0.1 1 913 88 88 MET CG C 30.968 0.1 1 914 88 88 MET CE C 17.362 0.1 1 915 89 89 ASP HA H 4.697 0.03 1 916 89 89 ASP HB2 H 2.335 0.03 1 917 89 89 ASP HB3 H 2.335 0.03 1 918 89 89 ASP C C 176.750 0.1 1 919 89 89 ASP CA C 52.101 0.1 1 920 89 89 ASP CB C 40.191 0.1 1 921 90 90 HIS HA H 4.441 0.03 1 922 90 90 HIS HB2 H 3.094 0.03 1 923 90 90 HIS HB3 H 3.094 0.03 1 924 90 90 HIS HD2 H 7.421 0.03 1 925 90 90 HIS HE1 H 8.655 0.03 1 926 90 90 HIS C C 175.625 0.1 1 927 90 90 HIS CA C 58.254 0.1 1 928 90 90 HIS CB C 28.579 0.1 1 929 90 90 HIS CD2 C 120.160 0.1 1 930 90 90 HIS CE1 C 137.230 0.1 1 931 91 91 TYR HA H 4.440 0.03 1 932 91 91 TYR HB2 H 3.169 0.03 1 933 91 91 TYR HB3 H 3.119 0.03 1 934 91 91 TYR HD1 H 7.202 0.03 3 935 91 91 TYR HD2 H 7.202 0.03 3 936 91 91 TYR HE1 H 6.892 0.03 3 937 91 91 TYR HE2 H 6.892 0.03 3 938 91 91 TYR C C 177.915 0.1 1 939 91 91 TYR CA C 60.760 0.1 1 940 91 91 TYR CB C 38.067 0.1 1 941 91 91 TYR CD1 C 133.180 0.1 3 942 91 91 TYR CD2 C 133.180 0.1 3 943 91 91 TYR CE1 C 118.410 0.1 3 944 91 91 TYR CE2 C 118.410 0.1 3 945 92 92 ASN H H 7.713 0.03 1 946 92 92 ASN HA H 4.773 0.03 1 947 92 92 ASN HB2 H 2.459 0.03 1 948 92 92 ASN HB3 H 2.774 0.03 1 949 92 92 ASN HD21 H 8.810 0.03 1 950 92 92 ASN HD22 H 7.022 0.03 1 951 92 92 ASN C C 174.762 0.1 1 952 92 92 ASN CA C 52.615 0.1 1 953 92 92 ASN CB C 39.282 0.1 1 954 92 92 ASN N N 113.661 0.1 1 955 92 92 ASN ND2 N 117.422 0.1 1 956 93 93 ASN H H 7.804 0.03 1 957 93 93 ASN HA H 4.709 0.03 1 958 93 93 ASN HB2 H 2.482 0.03 1 959 93 93 ASN HB3 H 3.376 0.03 1 960 93 93 ASN HD21 H 6.772 0.03 1 961 93 93 ASN C C 172.729 0.1 1 962 93 93 ASN CA C 52.735 0.1 1 963 93 93 ASN CB C 37.961 0.1 1 964 93 93 ASN N N 125.176 0.1 1 965 93 93 ASN ND2 N 107.620 0.1 1 966 94 94 THR H H 7.654 0.03 1 967 94 94 THR HA H 4.852 0.03 1 968 94 94 THR HB H 3.639 0.03 1 969 94 94 THR HG2 H 1.008 0.03 1 970 94 94 THR C C 170.824 0.1 1 971 94 94 THR CA C 61.817 0.1 1 972 94 94 THR CB C 71.074 0.1 1 973 94 94 THR CG2 C 20.902 0.1 1 974 94 94 THR N N 109.900 0.1 1 975 95 95 PHE H H 8.166 0.03 1 976 95 95 PHE HA H 5.108 0.03 1 977 95 95 PHE HB2 H 1.571 0.03 1 978 95 95 PHE HB3 H 2.526 0.03 1 979 95 95 PHE HD1 H 6.563 0.03 3 980 95 95 PHE HD2 H 6.563 0.03 3 981 95 95 PHE HE1 H 6.738 0.03 3 982 95 95 PHE HE2 H 6.738 0.03 3 983 95 95 PHE HZ H 6.883 0.03 1 984 95 95 PHE C C 174.143 0.1 1 985 95 95 PHE CA C 55.569 0.1 1 986 95 95 PHE CB C 42.793 0.1 1 987 95 95 PHE CD1 C 132.250 0.1 3 988 95 95 PHE CD2 C 132.250 0.1 3 989 95 95 PHE CE1 C 130.100 0.1 3 990 95 95 PHE CE2 C 130.100 0.1 3 991 95 95 PHE CZ C 128.540 0.1 1 992 95 95 PHE N N 126.721 0.1 1 993 96 96 TYR H H 9.149 0.03 1 994 96 96 TYR HA H 6.067 0.03 1 995 96 96 TYR HB2 H 2.721 0.03 1 996 96 96 TYR HB3 H 3.193 0.03 1 997 96 96 TYR HD1 H 6.970 0.03 3 998 96 96 TYR HD2 H 6.970 0.03 3 999 96 96 TYR HE1 H 6.543 0.03 3 1000 96 96 TYR HE2 H 6.543 0.03 3 1001 96 96 TYR C C 175.734 0.1 1 1002 96 96 TYR CA C 56.432 0.1 1 1003 96 96 TYR CB C 44.167 0.1 1 1004 96 96 TYR CD1 C 132.830 0.1 3 1005 96 96 TYR CD2 C 132.830 0.1 3 1006 96 96 TYR CE1 C 118.340 0.1 3 1007 96 96 TYR CE2 C 118.340 0.1 3 1008 96 96 TYR N N 115.709 0.1 1 1009 97 97 SER H H 8.921 0.03 1 1010 97 97 SER HA H 4.430 0.03 1 1011 97 97 SER HB2 H 3.350 0.03 1 1012 97 97 SER HB3 H 3.280 0.03 1 1013 97 97 SER C C 170.684 0.1 1 1014 97 97 SER CA C 59.324 0.1 1 1015 97 97 SER CB C 66.341 0.1 1 1016 97 97 SER N N 109.503 0.1 1 1017 98 98 ARG HA H 5.394 0.03 1 1018 98 98 ARG HB2 H 1.406 0.03 1 1019 98 98 ARG HB3 H 1.706 0.03 1 1020 98 98 ARG HG2 H 1.627 0.03 1 1021 98 98 ARG HG3 H 1.348 0.03 1 1022 98 98 ARG HD2 H 3.196 0.03 1 1023 98 98 ARG HD3 H 2.913 0.03 1 1024 98 98 ARG HE H 7.099 0.03 1 1025 98 98 ARG C C 175.850 0.1 1 1026 98 98 ARG CA C 54.176 0.1 1 1027 98 98 ARG CB C 33.127 0.1 1 1028 98 98 ARG CG C 27.425 0.1 1 1029 98 98 ARG CD C 43.547 0.1 1 1030 98 98 ARG NE N 83.380 0.1 1 1031 99 99 LEU HA H 4.330 0.03 1 1032 99 99 LEU HB2 H 1.642 0.03 1 1033 99 99 LEU HB3 H 2.107 0.03 1 1034 99 99 LEU HG H 1.890 0.03 1 1035 99 99 LEU HD1 H 0.968 0.03 1 1036 99 99 LEU HD2 H 0.785 0.03 1 1037 99 99 LEU CA C 53.806 0.1 1 1038 99 99 LEU CB C 40.903 0.1 1 1039 99 99 LEU CG C 29.450 0.1 1 1040 99 99 LEU CD1 C 24.860 0.1 1 1041 99 99 LEU CD2 C 24.090 0.1 1 1042 100 100 PRO HA H 4.676 0.03 1 1043 100 100 PRO HB2 H 2.230 0.03 1 1044 100 100 PRO HB3 H 2.497 0.03 1 1045 100 100 PRO HG2 H 1.906 0.03 1 1046 100 100 PRO HG3 H 2.190 0.03 1 1047 100 100 PRO HD2 H 3.515 0.03 1 1048 100 100 PRO HD3 H 3.371 0.03 1 1049 100 100 PRO C C 175.744 0.1 1 1050 100 100 PRO CA C 62.289 0.1 1 1051 100 100 PRO CB C 32.786 0.1 1 1052 100 100 PRO CG C 26.956 0.1 1 1053 100 100 PRO CD C 49.984 0.1 1 1054 101 101 SER HA H 4.126 0.03 1 1055 101 101 SER HB3 H 3.967 0.03 1 1056 101 101 SER C C 173.214 0.1 1 1057 101 101 SER CA C 60.265 0.1 1 1058 101 101 SER CB C 63.660 0.1 1 1059 102 102 LEU H H 7.179 0.03 1 1060 102 102 LEU HA H 4.532 0.03 1 1061 102 102 LEU HB2 H 1.564 0.03 1 1062 102 102 LEU HB3 H 1.510 0.03 1 1063 102 102 LEU HG H 1.446 0.03 1 1064 102 102 LEU HD1 H 0.901 0.03 1 1065 102 102 LEU HD2 H 0.864 0.03 1 1066 102 102 LEU C C 175.187 0.1 1 1067 102 102 LEU CA C 54.686 0.1 1 1068 102 102 LEU CB C 44.380 0.1 1 1069 102 102 LEU CG C 27.156 0.1 1 1070 102 102 LEU CD1 C 24.130 0.1 1 1071 102 102 LEU CD2 C 24.620 0.1 1 1072 102 102 LEU N N 121.389 0.1 1 1073 103 103 ILE HA H 4.443 0.03 1 1074 103 103 ILE HB H 1.990 0.03 1 1075 103 103 ILE HG12 H 1.456 0.03 1 1076 103 103 ILE HG13 H 1.103 0.03 1 1077 103 103 ILE HG2 H 0.999 0.03 1 1078 103 103 ILE HD1 H 0.843 0.03 1 1079 103 103 ILE C C 175.490 0.1 1 1080 103 103 ILE CA C 59.909 0.1 1 1081 103 103 ILE CB C 39.678 0.1 1 1082 103 103 ILE CG1 C 26.780 0.1 1 1083 103 103 ILE CG2 C 18.260 0.1 1 1084 103 103 ILE CD1 C 13.400 0.1 1 1085 104 104 SER H H 8.471 0.03 1 1086 104 104 SER HA H 4.581 0.03 1 1087 104 104 SER HB2 H 3.945 0.03 1 1088 104 104 SER HB3 H 3.876 0.03 1 1089 104 104 SER C C 173.234 0.1 1 1090 104 104 SER CA C 58.166 0.1 1 1091 104 104 SER CB C 64.341 0.1 1 1092 104 104 SER N N 120.807 0.1 1 1093 105 105 ASP H H 8.060 0.03 1 1094 105 105 ASP HA H 4.649 0.03 1 1095 105 105 ASP HB3 H 2.612 0.03 1 1096 105 105 ASP C C 174.991 0.1 1 1097 105 105 ASP CA C 53.734 0.1 1 1098 105 105 ASP CB C 42.477 0.1 1 1099 105 105 ASP N N 119.103 0.1 1 1100 106 106 ASN H H 8.389 0.03 1 1101 106 106 ASN HA H 4.735 0.03 1 1102 106 106 ASN HB2 H 2.643 0.03 1 1103 106 106 ASN HB3 H 2.884 0.03 1 1104 106 106 ASN HD21 H 7.779 0.03 1 1105 106 106 ASN HD22 H 6.811 0.03 1 1106 106 106 ASN C C 174.308 0.1 1 1107 106 106 ASN CA C 53.780 0.1 1 1108 106 106 ASN CB C 39.022 0.1 1 1109 106 106 ASN N N 116.036 0.1 1 1110 106 106 ASN ND2 N 112.711 0.1 1 1111 107 107 TRP H H 7.846 0.03 1 1112 107 107 TRP HA H 4.829 0.03 1 1113 107 107 TRP HB2 H 3.195 0.03 1 1114 107 107 TRP HB3 H 3.321 0.03 1 1115 107 107 TRP HD1 H 7.045 0.03 1 1116 107 107 TRP HE1 H 9.843 0.03 1 1117 107 107 TRP HE3 H 7.451 0.03 1 1118 107 107 TRP HZ2 H 7.285 0.03 1 1119 107 107 TRP HZ3 H 6.903 0.03 1 1120 107 107 TRP HH2 H 6.946 0.03 1 1121 107 107 TRP C C 174.949 0.1 1 1122 107 107 TRP CA C 56.192 0.1 1 1123 107 107 TRP CB C 32.213 0.1 1 1124 107 107 TRP CD1 C 127.970 0.1 1 1125 107 107 TRP CE3 C 121.100 0.1 1 1126 107 107 TRP CZ2 C 114.300 0.1 1 1127 107 107 TRP CZ3 C 121.400 0.1 1 1128 107 107 TRP CH2 C 123.730 0.1 1 1129 107 107 TRP N N 119.645 0.1 1 1130 107 107 TRP NE1 N 129.109 0.1 1 1131 108 108 LYS HA H 5.462 0.03 1 1132 108 108 LYS HB2 H 1.812 0.03 1 1133 108 108 LYS HB3 H 1.743 0.03 1 1134 108 108 LYS HG3 H 1.620 0.03 1 1135 108 108 LYS HD2 H 1.390 0.03 1 1136 108 108 LYS HD3 H 1.231 0.03 1 1137 108 108 LYS C C 174.986 0.1 1 1138 108 108 LYS CA C 56.196 0.1 1 1139 108 108 LYS CB C 36.215 0.1 1 1140 108 108 LYS CG C 25.306 0.1 1 1141 108 108 LYS CD C 30.081 0.1 1 1142 108 108 LYS CE C 42.241 0.1 1 1143 109 109 PHE HA H 5.545 0.03 1 1144 109 109 PHE HB3 H 3.049 0.03 1 1145 109 109 PHE HD1 H 6.922 0.03 3 1146 109 109 PHE HD2 H 6.922 0.03 3 1147 109 109 PHE HE1 H 7.040 0.03 3 1148 109 109 PHE HE2 H 7.040 0.03 3 1149 109 109 PHE HZ H 7.140 0.03 1 1150 109 109 PHE C C 172.950 0.1 1 1151 109 109 PHE CA C 56.420 0.1 1 1152 109 109 PHE CB C 41.891 0.1 1 1153 109 109 PHE CD1 C 132.900 0.1 3 1154 109 109 PHE CD2 C 132.900 0.1 3 1155 109 109 PHE CE1 C 130.496 0.1 3 1156 109 109 PHE CE2 C 130.496 0.1 3 1157 109 109 PHE CZ C 128.210 0.1 1 1158 110 110 PHE H H 9.267 0.03 1 1159 110 110 PHE HA H 6.032 0.03 1 1160 110 110 PHE HB2 H 2.936 0.03 1 1161 110 110 PHE HB3 H 3.113 0.03 1 1162 110 110 PHE HD1 H 6.829 0.03 3 1163 110 110 PHE HD2 H 6.829 0.03 3 1164 110 110 PHE HE1 H 7.056 0.03 3 1165 110 110 PHE HE2 H 7.056 0.03 3 1166 110 110 PHE HZ H 6.966 0.03 1 1167 110 110 PHE C C 173.892 0.1 1 1168 110 110 PHE CA C 56.232 0.1 1 1169 110 110 PHE CB C 43.366 0.1 1 1170 110 110 PHE CD1 C 132.130 0.1 3 1171 110 110 PHE CD2 C 132.130 0.1 3 1172 110 110 PHE CE1 C 132.200 0.1 3 1173 110 110 PHE CE2 C 132.200 0.1 3 1174 110 110 PHE CZ C 129.550 0.1 1 1175 110 110 PHE N N 115.390 0.1 1 1176 111 111 CYS H H 9.274 0.03 1 1177 111 111 CYS HA H 5.061 0.03 1 1178 111 111 CYS HB2 H 2.597 0.03 1 1179 111 111 CYS HB3 H 3.364 0.03 1 1180 111 111 CYS C C 171.900 0.1 1 1181 111 111 CYS CA C 53.852 0.1 1 1182 111 111 CYS CB C 47.830 0.1 1 1183 111 111 CYS N N 116.463 0.1 1 1184 112 112 VAL H H 9.605 0.03 1 1185 112 112 VAL HA H 5.202 0.03 1 1186 112 112 VAL HB H 2.046 0.03 1 1187 112 112 VAL HG1 H 1.053 0.03 1 1188 112 112 VAL HG2 H 0.925 0.03 1 1189 112 112 VAL C C 175.041 0.1 1 1190 112 112 VAL CA C 60.443 0.1 1 1191 112 112 VAL CB C 36.577 0.1 1 1192 112 112 VAL CG1 C 21.952 0.1 1 1193 112 112 VAL CG2 C 22.020 0.1 1 1194 113 113 CYS HA H 5.760 0.03 1 1195 113 113 CYS HB2 H 3.050 0.03 1 1196 113 113 CYS HB3 H 3.331 0.03 1 1197 113 113 CYS C C 173.601 0.1 1 1198 113 113 CYS CA C 52.821 0.1 1 1199 113 113 CYS CB C 43.946 0.1 1 1200 114 114 SER H H 9.250 0.03 1 1201 114 114 SER HA H 5.093 0.03 1 1202 114 114 SER HB2 H 3.588 0.03 1 1203 114 114 SER HB3 H 3.658 0.03 1 1204 114 114 SER C C 172.267 0.1 1 1205 114 114 SER CA C 56.677 0.1 1 1206 114 114 SER CB C 66.795 0.1 1 1207 114 114 SER N N 117.968 0.1 1 1208 115 115 LYS H H 8.705 0.03 1 1209 115 115 LYS HA H 4.106 0.03 1 1210 115 115 LYS HB2 H 0.439 0.03 1 1211 115 115 LYS HB3 H 0.502 0.03 1 1212 115 115 LYS HG2 H 1.239 0.03 1 1213 115 115 LYS HG3 H 1.320 0.03 1 1214 115 115 LYS HD3 H 1.066 0.03 1 1215 115 115 LYS HE3 H 2.930 0.03 1 1216 115 115 LYS C C 174.527 0.1 1 1217 115 115 LYS CA C 55.922 0.1 1 1218 115 115 LYS CB C 34.009 0.1 1 1219 115 115 LYS CG C 24.527 0.1 1 1220 115 115 LYS CD C 29.635 0.1 1 1221 115 115 LYS CE C 42.457 0.1 1 1222 116 116 ASP HA H 4.191 0.03 1 1223 116 116 ASP HB3 H 2.554 0.03 1 1224 116 116 ASP C C 176.002 0.1 1 1225 116 116 ASP CA C 56.314 0.1 1 1226 116 116 ASP CB C 40.447 0.1 1 1227 117 117 ASN H H 8.752 0.03 1 1228 117 117 ASN HA H 4.439 0.03 1 1229 117 117 ASN HB2 H 2.983 0.03 1 1230 117 117 ASN HB3 H 2.879 0.03 1 1231 117 117 ASN HD21 H 7.492 0.03 1 1232 117 117 ASN HD22 H 6.841 0.03 1 1233 117 117 ASN C C 174.246 0.1 1 1234 117 117 ASN CA C 54.433 0.1 1 1235 117 117 ASN CB C 38.182 0.1 1 1236 117 117 ASN N N 116.913 0.1 1 1237 117 117 ASN ND2 N 113.200 0.1 1 1238 118 118 GLU H H 7.819 0.03 1 1239 118 118 GLU HA H 4.760 0.03 1 1240 118 118 GLU HB2 H 1.625 0.03 1 1241 118 118 GLU HB3 H 2.447 0.03 1 1242 118 118 GLU HG3 H 2.141 0.03 1 1243 118 118 GLU C C 177.397 0.1 1 1244 118 118 GLU CA C 54.309 0.1 1 1245 118 118 GLU CB C 31.091 0.1 1 1246 118 118 GLU CG C 34.531 0.1 1 1247 118 118 GLU N N 116.615 0.1 1 1248 119 119 LYS HA H 4.165 0.03 1 1249 119 119 LYS HB2 H 1.656 0.03 1 1250 119 119 LYS HB3 H 1.778 0.03 1 1251 119 119 LYS HG3 H 1.687 0.03 1 1252 119 119 LYS HD3 H 1.495 0.03 1 1253 119 119 LYS HE3 H 2.988 0.03 1 1254 119 119 LYS C C 177.626 0.1 1 1255 119 119 LYS CA C 57.540 0.1 1 1256 119 119 LYS CB C 32.845 0.1 1 1257 119 119 LYS CG C 25.073 0.1 1 1258 119 119 LYS CD C 29.522 0.1 1 1259 119 119 LYS CE C 42.471 0.1 1 1260 120 120 LYS HA H 4.305 0.03 1 1261 120 120 LYS HB2 H 1.613 0.03 1 1262 120 120 LYS HB3 H 1.434 0.03 1 1263 120 120 LYS HG3 H 1.606 0.03 1 1264 120 120 LYS HD3 H 1.300 0.03 1 1265 120 120 LYS HE3 H 2.893 0.03 1 1266 120 120 LYS C C 174.312 0.1 1 1267 120 120 LYS CA C 57.106 0.1 1 1268 120 120 LYS CB C 33.188 0.1 1 1269 120 120 LYS CG C 25.548 0.1 1 1270 120 120 LYS CD C 25.546 0.1 1 1271 120 120 LYS CE C 41.992 0.1 1 1272 121 121 LEU HA H 4.559 0.03 1 1273 121 121 LEU HB3 H 1.197 0.03 1 1274 121 121 LEU HG H 1.600 0.03 1 1275 121 121 LEU HD1 H 0.513 0.03 1 1276 121 121 LEU HD2 H 0.251 0.03 1 1277 121 121 LEU C C 174.893 0.1 1 1278 121 121 LEU CA C 52.604 0.1 1 1279 121 121 LEU CB C 39.606 0.1 1 1280 121 121 LEU CG C 25.900 0.1 1 1281 121 121 LEU CD1 C 23.109 0.1 1 1282 121 121 LEU CD2 C 26.175 0.1 1 1283 122 122 VAL HA H 4.361 0.03 1 1284 122 122 VAL HB H 1.979 0.03 1 1285 122 122 VAL HG1 H 0.638 0.03 1 1286 122 122 VAL HG2 H 0.628 0.03 1 1287 122 122 VAL C C 173.909 0.1 1 1288 122 122 VAL CA C 62.028 0.1 1 1289 122 122 VAL CB C 33.594 0.1 1 1290 122 122 VAL CG1 C 20.353 0.1 1 1291 122 122 VAL CG2 C 21.240 0.1 1 1292 123 123 PHE HA H 5.175 0.03 1 1293 123 123 PHE HB3 H 2.172 0.03 1 1294 123 123 PHE HD1 H 6.966 0.03 3 1295 123 123 PHE HD2 H 6.966 0.03 3 1296 123 123 PHE HE1 H 6.728 0.03 3 1297 123 123 PHE HE2 H 6.728 0.03 3 1298 123 123 PHE HZ H 7.280 0.03 1 1299 123 123 PHE C C 173.230 0.1 1 1300 123 123 PHE CA C 56.314 0.1 1 1301 123 123 PHE CB C 40.832 0.1 1 1302 123 123 PHE CD1 C 132.490 0.1 3 1303 123 123 PHE CD2 C 132.490 0.1 3 1304 123 123 PHE CE1 C 130.579 0.1 3 1305 123 123 PHE CE2 C 130.579 0.1 3 1306 123 123 PHE CZ C 130.530 0.1 1 1307 124 124 THR H H 8.493 0.03 1 1308 124 124 THR HA H 4.885 0.03 1 1309 124 124 THR HB H 3.752 0.03 1 1310 124 124 THR HG2 H 0.917 0.03 1 1311 124 124 THR C C 170.874 0.1 1 1312 124 124 THR CA C 60.087 0.1 1 1313 124 124 THR CB C 70.942 0.1 1 1314 124 124 THR CG2 C 21.004 0.1 1 1315 124 124 THR N N 121.688 0.1 1 1316 125 125 VAL H H 8.275 0.03 1 1317 125 125 VAL HA H 4.516 0.03 1 1318 125 125 VAL HB H 0.644 0.03 1 1319 125 125 VAL HG1 H 0.706 0.03 1 1320 125 125 VAL HG2 H 0.424 0.03 1 1321 125 125 VAL C C 173.796 0.1 1 1322 125 125 VAL CA C 59.792 0.1 1 1323 125 125 VAL CB C 33.234 0.1 1 1324 125 125 VAL CG1 C 21.244 0.1 1 1325 125 125 VAL CG2 C 23.903 0.1 1 1326 125 125 VAL N N 125.781 0.1 1 1327 126 126 GLU H H 8.262 0.03 1 1328 126 126 GLU HA H 4.889 0.03 1 1329 126 126 GLU HB3 H 1.830 0.03 1 1330 126 126 GLU HG3 H 2.016 0.03 1 1331 126 126 GLU C C 173.519 0.1 1 1332 126 126 GLU CA C 53.966 0.1 1 1333 126 126 GLU CB C 32.962 0.1 1 1334 126 126 GLU CG C 35.406 0.1 1 1335 127 127 ALA H H 7.987 0.03 1 1336 127 127 ALA HA H 4.291 0.03 1 1337 127 127 ALA HB H 0.855 0.03 1 1338 127 127 ALA CA C 52.568 0.1 1 1339 127 127 ALA CB C 20.963 0.1 1 1340 127 127 ALA N N 129.764 0.1 1 stop_ save_