data_16233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignments for Eimeria tenella microneme protein 3 mar1a domain ; _BMRB_accession_number 16233 _BMRB_flat_file_name bmr16233.str _Entry_type original _Submission_date 2009-03-30 _Accession_date 2009-03-30 _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 Lai Livia . . 2 Matthews Stephen . . 3 Simpson Pete . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 600 "13C chemical shifts" 481 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-24 update BMRB 'update entry citation' 2009-05-29 update author 'update disulfide bonds, chemical shift reference, chemical shifts, chemical shift value errors, and ambiguity codes' 2009-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Complete NMR assignments for the second microneme adhesive repeat (MAR) domain from Eimeria tenella microneme protein EtMIC3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888684 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lai Livia . . 2 Simpson Pete . . 3 Bumstead Janine . . 4 Tomley Fiona . . 5 Matthews Stephen . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 177 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Eimeria tenella microneme protein EtMIC3: identification, localisation and role in host cell infection.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15694485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Labbe M. . . 2 'de Venevelles' P. . . 3 Girard-Misguich F. . . 4 Bourdieu C. . . 5 Guillaume A. . . 6 Pery P. . . stop_ _Journal_abbreviation 'Mol. Biochem. Parasitol.' _Journal_name_full . _Journal_volume 140 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 43 _Page_last 53 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Eimeria tenella microneme protein 3 mar1a domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mar1a $mar1a 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_mar1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mar1a _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; APTLQEALDRKCAQFGKESC NSGLASYCGAAIYARYDKGN SSQQTKEWRCYIEKELDFSK SGDGCVDDCGSMTSCRGSVS GPSTSHLTRPSELQAVIDSD KSNYCTDKSEQQPSQATPPP EIP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 THR 4 LEU 5 GLN 6 GLU 7 ALA 8 LEU 9 ASP 10 ARG 11 LYS 12 CYS 13 ALA 14 GLN 15 PHE 16 GLY 17 LYS 18 GLU 19 SER 20 CYS 21 ASN 22 SER 23 GLY 24 LEU 25 ALA 26 SER 27 TYR 28 CYS 29 GLY 30 ALA 31 ALA 32 ILE 33 TYR 34 ALA 35 ARG 36 TYR 37 ASP 38 LYS 39 GLY 40 ASN 41 SER 42 SER 43 GLN 44 GLN 45 THR 46 LYS 47 GLU 48 TRP 49 ARG 50 CYS 51 TYR 52 ILE 53 GLU 54 LYS 55 GLU 56 LEU 57 ASP 58 PHE 59 SER 60 LYS 61 SER 62 GLY 63 ASP 64 GLY 65 CYS 66 VAL 67 ASP 68 ASP 69 CYS 70 GLY 71 SER 72 MET 73 THR 74 SER 75 CYS 76 ARG 77 GLY 78 SER 79 VAL 80 SER 81 GLY 82 PRO 83 SER 84 THR 85 SER 86 HIS 87 LEU 88 THR 89 ARG 90 PRO 91 SER 92 GLU 93 LEU 94 GLN 95 ALA 96 VAL 97 ILE 98 ASP 99 SER 100 ASP 101 LYS 102 SER 103 ASN 104 TYR 105 CYS 106 THR 107 ASP 108 LYS 109 SER 110 GLU 111 GLN 112 GLN 113 PRO 114 SER 115 GLN 116 ALA 117 THR 118 PRO 119 PRO 120 PRO 121 GLU 122 ILE 123 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LBO "Eimeria Tenella Microneme Protein 3 Mar_b Domain" 100.00 123 100.00 100.00 6.33e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mar1a 'Eimeria tenella' 5802 Eukaryota . Eimeria tenella 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 $mar1a 'recombinant technology' . Escherichia coli 'Origami (DE3)' 'pET32 Xa/LIC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_mar1a_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mar1a 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_mar1a_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mar1a 0.5 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 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_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $mar1a_H2O save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $mar1a_H2O save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $mar1a_H2O save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $mar1a_H2O save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $mar1a_H2O save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $mar1a_H2O save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $mar1a_H2O save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $mar1a_D2O save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $mar1a_H2O save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $mar1a_H2O save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $mar1a_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.725 internal indirect . . . 0.251449530 water H 1 protons ppm 4.725 internal direct . . . 1 water N 15 protons ppm 4.725 internal indirect . . . 0.01329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $mar1a_H2O $mar1a_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name mar1a _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.616 0.04 1 2 2 2 PRO HB2 H 2.491 0.04 2 3 2 2 PRO HB3 H 2.256 0.04 2 4 2 2 PRO HD2 H 3.947 0.04 2 5 2 2 PRO HG2 H 2.145 0.04 2 6 2 2 PRO HG3 H 2.145 0.04 2 7 2 2 PRO C C 176.428 1 1 8 2 2 PRO CA C 64.928 1 1 9 2 2 PRO CB C 32.693 1 1 10 2 2 PRO CD C 51.715 1 1 11 2 2 PRO CG C 27.629 1 1 12 3 3 THR H H 6.886 0.04 1 13 3 3 THR HA H 4.341 0.04 1 14 3 3 THR HB H 4.637 0.04 1 15 3 3 THR HG2 H 1.321 0.04 1 16 3 3 THR C C 173.218 1 1 17 3 3 THR CA C 59.013 1 1 18 3 3 THR CB C 73.266 1 1 19 3 3 THR CG2 C 21.774 1 1 20 3 3 THR N N 105.176 0.5 1 21 4 4 LEU H H 8.036 0.04 1 22 4 4 LEU HA H 3.388 0.04 1 23 4 4 LEU HB2 H 1.832 0.04 2 24 4 4 LEU HB3 H 0.971 0.04 2 25 4 4 LEU HD1 H 0.792 0.04 2 26 4 4 LEU HD2 H 0.246 0.04 2 27 4 4 LEU HG H 1.35 0.04 1 28 4 4 LEU C C 178.118 1 1 29 4 4 LEU CA C 56.865 1 1 30 4 4 LEU CB C 41.47 1 1 31 4 4 LEU CD1 C 23.5 1 1 32 4 4 LEU CD2 C 23.5 1 1 33 4 4 LEU CG C 26.9 1 1 34 4 4 LEU N N 123.307 0.5 1 35 5 5 GLN H H 8.932 0.04 1 36 5 5 GLN HA H 3.728 0.04 1 37 5 5 GLN HB2 H 1.770 0.04 2 38 5 5 GLN HB3 H 2.820 0.04 2 39 5 5 GLN HE21 H 6.77 0.04 2 40 5 5 GLN HE22 H 7.72 0.04 2 41 5 5 GLN HG2 H 2.522 0.04 2 42 5 5 GLN HG3 H 2.302 0.04 2 43 5 5 GLN C C 178.226 1 1 44 5 5 GLN CA C 58.617 1 1 45 5 5 GLN CB C 27.449 1 1 46 5 5 GLN CG C 33.719 1 1 47 5 5 GLN N N 118.345 0.5 1 48 5 5 GLN NE2 N 115.1 0.5 1 49 6 6 GLU H H 7.746 0.04 1 50 6 6 GLU HA H 4.292 0.04 1 51 6 6 GLU HB2 H 2.175 0.04 2 52 6 6 GLU HB3 H 2.052 0.04 2 53 6 6 GLU HG2 H 2.452 0.04 2 54 6 6 GLU HG3 H 2.393 0.04 2 55 6 6 GLU C C 178.738 1 1 56 6 6 GLU CA C 59.258 1 1 57 6 6 GLU CB C 29.711 1 1 58 6 6 GLU CG C 38.041 1 1 59 6 6 GLU N N 116.739 0.5 1 60 7 7 ALA H H 7.917 0.04 1 61 7 7 ALA HA H 4.024 0.04 1 62 7 7 ALA HB H 1.588 0.04 1 63 7 7 ALA C C 181.172 1 1 64 7 7 ALA CA C 55.435 1 1 65 7 7 ALA CB C 16.881 1 1 66 7 7 ALA N N 125.090 0.5 1 67 8 8 LEU H H 7.894 0.04 1 68 8 8 LEU HA H 3.844 0.04 1 69 8 8 LEU HB2 H 2.096 0.04 2 70 8 8 LEU HB3 H 1.132 0.04 2 71 8 8 LEU HD1 H 0.269 0.04 2 72 8 8 LEU HD2 H 0.223 0.04 2 73 8 8 LEU HG H 1.467 0.04 1 74 8 8 LEU C C 179.249 1 1 75 8 8 LEU CA C 58.958 1 1 76 8 8 LEU CB C 41.331 1 1 77 8 8 LEU CD1 C 26.285 1 1 78 8 8 LEU CD2 C 24.136 1 1 79 8 8 LEU CG C 27.270 1 1 80 8 8 LEU N N 121.723 0.5 1 81 9 9 ASP H H 8.822 0.04 1 82 9 9 ASP HA H 4.232 0.04 1 83 9 9 ASP HB2 H 2.965 0.04 2 84 9 9 ASP HB3 H 2.946 0.04 2 85 9 9 ASP C C 179.947 1 1 86 9 9 ASP CA C 58.842 1 1 87 9 9 ASP CB C 39.988 1 1 88 9 9 ASP N N 122.041 0.5 1 89 10 10 ARG H H 8.640 0.04 1 90 10 10 ARG HA H 4.075 0.04 1 91 10 10 ARG HB2 H 2.014 0.04 2 92 10 10 ARG HB3 H 1.890 0.04 2 93 10 10 ARG HD2 H 3.094 0.04 2 94 10 10 ARG HD3 H 3.293 0.04 2 95 10 10 ARG HG2 H 2.040 0.04 2 96 10 10 ARG HG3 H 1.760 0.04 2 97 10 10 ARG C C 179.498 1 1 98 10 10 ARG CA C 59.382 1 1 99 10 10 ARG CB C 30.136 1 1 100 10 10 ARG CD C 43.861 1 1 101 10 10 ARG CG C 27.218 1 1 102 10 10 ARG N N 120.552 0.5 1 103 11 11 LYS H H 7.726 0.04 1 104 11 11 LYS HA H 3.969 0.04 1 105 11 11 LYS HB2 H 2.027 0.04 2 106 11 11 LYS HB3 H 1.775 0.04 2 107 11 11 LYS HD2 H 1.519 0.04 2 108 11 11 LYS HD3 H 1.396 0.04 2 109 11 11 LYS HE2 H 2.608 0.04 2 110 11 11 LYS HE3 H 2.776 0.04 2 111 11 11 LYS HG2 H 0.938 0.04 2 112 11 11 LYS HG3 H 1.189 0.04 2 113 11 11 LYS C C 178.583 1 1 114 11 11 LYS CA C 57.466 1 1 115 11 11 LYS CB C 29.401 1 1 116 11 11 LYS CD C 27.218 1 1 117 11 11 LYS CE C 42.098 1 1 118 11 11 LYS CG C 23.861 1 1 119 11 11 LYS N N 123.554 0.5 1 120 12 12 CYS H H 8.405 0.04 1 121 12 12 CYS HA H 4.571 0.04 1 122 12 12 CYS HB2 H 3.303 0.04 2 123 12 12 CYS HB3 H 2.761 0.04 2 124 12 12 CYS C C 176.629 1 1 125 12 12 CYS CA C 58.014 1 1 126 12 12 CYS CB C 35.689 1 1 127 12 12 CYS N N 115.828 0.5 1 128 13 13 ALA H H 8.440 0.04 1 129 13 13 ALA HA H 4.122 0.04 1 130 13 13 ALA HB H 1.593 0.04 1 131 13 13 ALA C C 180.722 1 1 132 13 13 ALA CA C 55.247 1 1 133 13 13 ALA CB C 17.313 1 1 134 13 13 ALA N N 124.333 0.5 1 135 14 14 GLN H H 7.617 0.04 1 136 14 14 GLN HA H 4.081 0.04 1 137 14 14 GLN HB2 H 2.137 0.04 2 138 14 14 GLN HB3 H 2.137 0.04 2 139 14 14 GLN HG2 H 2.474 0.04 2 140 14 14 GLN HG3 H 2.258 0.04 2 141 14 14 GLN C C 178.893 1 1 142 14 14 GLN CA C 59.154 1 1 143 14 14 GLN CB C 27.539 1 1 144 14 14 GLN CG C 33.1537 1 1 145 14 14 GLN N N 121.040 0.5 1 146 15 15 PHE H H 7.820 0.04 1 147 15 15 PHE HA H 4.752 0.04 1 148 15 15 PHE HB2 H 3.227 0.04 2 149 15 15 PHE HB3 H 3.227 0.04 2 150 15 15 PHE HD1 H 7.172 0.04 3 151 15 15 PHE HD2 H 7.065 0.04 3 152 15 15 PHE HE1 H 7.365 0.04 3 153 15 15 PHE HE2 H 7.365 0.04 3 154 15 15 PHE HZ H 7.348 0.04 1 155 15 15 PHE C C 180.164 1 1 156 15 15 PHE CA C 57.990 1 1 157 15 15 PHE CB C 37.269 1 1 158 15 15 PHE CD1 C 130.106 1 3 159 15 15 PHE CD2 C 130.106 1 3 160 15 15 PHE CE1 C 130.106 1 3 161 15 15 PHE CE2 C 130.106 1 3 162 15 15 PHE CZ C 129.559 1 1 163 15 15 PHE N N 119.668 0.5 1 164 16 16 GLY H H 9.454 0.04 1 165 16 16 GLY HA2 H 4.096 0.04 2 166 16 16 GLY HA3 H 3.537 0.04 2 167 16 16 GLY C C 174.676 1 1 168 16 16 GLY CA C 47.369 1 1 169 16 16 GLY N N 110.161 0.5 1 170 17 17 LYS H H 8.055 0.04 1 171 17 17 LYS HA H 4.117 0.04 1 172 17 17 LYS HB2 H 2.013 0.04 2 173 17 17 LYS HB3 H 2.013 0.04 2 174 17 17 LYS HD2 H 1.749 0.04 2 175 17 17 LYS HD3 H 1.749 0.04 2 176 17 17 LYS HE2 H 3.019 0.04 2 177 17 17 LYS HE3 H 3.019 0.04 2 178 17 17 LYS HG2 H 1.626 0.04 2 179 17 17 LYS HG3 H 1.471 0.04 2 180 17 17 LYS C C 179.110 1 1 181 17 17 LYS CA C 59.602 1 1 182 17 17 LYS CB C 32.107 1 1 183 17 17 LYS CD C 29.420 1 1 184 17 17 LYS CE C 42.123 1 1 185 17 17 LYS CG C 25.124 1 1 186 17 17 LYS N N 123.977 0.5 1 187 18 18 GLU H H 8.010 0.04 1 188 18 18 GLU HA H 4.058 0.04 1 189 18 18 GLU HB2 H 2.278 0.04 2 190 18 18 GLU HB3 H 2.141 0.04 2 191 18 18 GLU HG2 H 2.552 0.04 2 192 18 18 GLU HG3 H 2.552 0.04 2 193 18 18 GLU C C 180.118 1 1 194 18 18 GLU CA C 59.471 1 1 195 18 18 GLU CB C 29.151 1 1 196 18 18 GLU CG C 36.280 1 1 197 18 18 GLU N N 119.562 0.5 1 198 19 19 SER H H 8.231 0.04 1 199 19 19 SER HA H 4.114 0.04 1 200 19 19 SER HB2 H 3.575 0.04 2 201 19 19 SER HB3 H 3.514 0.04 2 202 19 19 SER C C 176.505 1 1 203 19 19 SER CA C 63.542 1 1 204 19 19 SER CB C 62.302 1 1 205 19 19 SER N N 117.630 0.5 1 206 20 20 CYS H H 8.687 0.04 1 207 20 20 CYS HA H 4.456 0.04 1 208 20 20 CYS HB2 H 3.373 0.04 2 209 20 20 CYS HB3 H 2.765 0.04 2 210 20 20 CYS C C 178.118 1 1 211 20 20 CYS CA C 59.831 1 1 212 20 20 CYS CB C 40.076 1 1 213 20 20 CYS N N 123.173 0.5 1 214 21 21 ASN H H 8.479 0.04 1 215 21 21 ASN HA H 4.517 0.04 1 216 21 21 ASN HB2 H 2.930 0.04 2 217 21 21 ASN HB3 H 2.930 0.04 2 218 21 21 ASN HD21 H 7.605 0.04 2 219 21 21 ASN HD22 H 6.817 0.04 2 220 21 21 ASN C C 176.474 1 1 221 21 21 ASN CA C 55.482 1 1 222 21 21 ASN CB C 37.749 1 1 223 21 21 ASN N N 119.436 0.5 1 224 21 21 ASN ND2 N 110.8824 0.5 1 225 22 22 SER H H 7.840 0.04 1 226 22 22 SER HA H 4.606 0.04 1 227 22 22 SER HB2 H 4.106 0.04 2 228 22 22 SER HB3 H 4.106 0.04 2 229 22 22 SER C C 173.885 1 1 230 22 22 SER CA C 59.022 1 1 231 22 22 SER CB C 63.632 1 1 232 22 22 SER N N 114.796 0.5 1 233 23 23 GLY H H 7.871 0.04 1 234 23 23 GLY HA2 H 4.533 0.04 2 235 23 23 GLY HA3 H 3.808 0.04 2 236 23 23 GLY C C 174.366 1 1 237 23 23 GLY CA C 45.359 1 1 238 23 23 GLY N N 107.524 0.5 1 239 24 24 LEU H H 7.860 0.04 1 240 24 24 LEU HA H 4.808 0.04 1 241 24 24 LEU HB2 H 1.835 0.04 2 242 24 24 LEU HB3 H 1.619 0.04 2 243 24 24 LEU HD1 H 0.938 0.04 2 244 24 24 LEU HD2 H 0.917 0.04 2 245 24 24 LEU HG H 1.654 0.04 1 246 24 24 LEU C C 175.885 1 1 247 24 24 LEU CA C 53.960 1 1 248 24 24 LEU CB C 39.440 1 1 249 24 24 LEU CD1 C 26.016 1 1 250 24 24 LEU CD2 C 23.867 1 1 251 24 24 LEU CG C 26.554 1 1 252 24 24 LEU N N 122.760 0.5 1 253 25 25 ALA H H 7.740 0.04 1 254 25 25 ALA HA H 4.404 0.04 1 255 25 25 ALA HB H 1.479 0.04 1 256 25 25 ALA C C 180.335 1 1 257 25 25 ALA CA C 55.214 1 1 258 25 25 ALA CB C 18.841 1 1 259 25 25 ALA N N 125.816 0.5 1 260 26 26 SER H H 8.553 0.04 1 261 26 26 SER HA H 4.088 0.04 1 262 26 26 SER HB2 H 3.629 0.04 2 263 26 26 SER HB3 H 3.454 0.04 2 264 26 26 SER C C 177.436 1 1 265 26 26 SER CA C 60.973 1 1 266 26 26 SER CB C 62.540 1 1 267 26 26 SER N N 113.395 0.5 1 268 27 27 TYR H H 7.515 0.04 1 269 27 27 TYR HA H 4.110 0.04 1 270 27 27 TYR HB2 H 3.377 0.04 2 271 27 27 TYR HB3 H 2.601 0.04 2 272 27 27 TYR HD1 H 7.084 0.04 3 273 27 27 TYR HD2 H 7.084 0.04 3 274 27 27 TYR HE1 H 6.642 0.04 3 275 27 27 TYR HE2 H 6.642 0.04 3 276 27 27 TYR C C 177.436 1 1 277 27 27 TYR CA C 60.003 1 1 278 27 27 TYR CB C 39.707 1 1 279 27 27 TYR CD1 C 132.293 1 3 280 27 27 TYR CD2 C 132.293 1 3 281 27 27 TYR CE1 C 117.53 1 3 282 27 27 TYR CE2 C 117.53 1 3 283 27 27 TYR N N 114.48495 0.5 1 284 28 28 CYS H H 7.90934 0.04 1 285 28 28 CYS C C 175.342 1 1 286 28 28 CYS CA C 54.972 1 1 287 28 28 CYS CB C 39.739 1 1 288 28 28 CYS N N 120.08489 0.5 1 289 29 29 GLY HA2 H 4.022 0.04 2 290 29 29 GLY HA3 H 3.847 0.04 2 291 29 29 GLY C C 173.063 1 1 292 29 29 GLY CA C 46.303 1 1 293 30 30 ALA H H 6.941 0.04 1 294 30 30 ALA HA H 4.517 0.04 1 295 30 30 ALA HB H 1.392 0.04 1 296 30 30 ALA C C 177.280 1 1 297 30 30 ALA CA C 51.471 1 1 298 30 30 ALA CB C 20.369 1 1 299 30 30 ALA N N 121.667 0.5 1 300 31 31 ALA H H 8.722 0.04 1 301 31 31 ALA HA H 4.348 0.04 1 302 31 31 ALA HB H 1.416 0.04 1 303 31 31 ALA C C 175.622 1 1 304 31 31 ALA CA C 52.541 1 1 305 31 31 ALA CB C 18.941 1 1 306 31 31 ALA N N 127.583 0.5 1 307 32 32 ILE H H 7.712 0.04 1 308 32 32 ILE HA H 5.162 0.04 1 309 32 32 ILE HB H 1.581 0.04 1 310 32 32 ILE HD1 H 1.041 0.04 1 311 32 32 ILE HG12 H 0.982 0.04 1 312 32 32 ILE HG13 H 0.982 0.04 1 313 32 32 ILE HG2 H 0.835 0.04 1 314 32 32 ILE C C 171.947 1 1 315 32 32 ILE CA C 59.423 1 1 316 32 32 ILE CB C 42.138 1 1 317 32 32 ILE CD1 C 14.1886 1 1 318 32 32 ILE CG1 C 28.614 1 1 319 32 32 ILE CG2 C 15.717 1 1 320 32 32 ILE N N 121.886 0.5 1 321 33 33 TYR H H 8.710 0.04 1 322 33 33 TYR HA H 4.752 0.04 1 323 33 33 TYR HB2 H 3.213 0.04 2 324 33 33 TYR HB3 H 2.517 0.04 2 325 33 33 TYR HD1 H 7.234 0.04 3 326 33 33 TYR HD2 H 7.234 0.04 3 327 33 33 TYR HE1 H 6.773 0.04 3 328 33 33 TYR HE2 H 6.773 0.04 3 329 33 33 TYR C C 174.722 1 1 330 33 33 TYR CA C 57.018 1 1 331 33 33 TYR CB C 42.841 1 1 332 33 33 TYR CD1 C 132.293 1 3 333 33 33 TYR CD2 C 132.293 1 3 334 33 33 TYR CE1 C 117.53 1 3 335 33 33 TYR CE2 C 117.53 1 3 336 33 33 TYR N N 122.365 0.5 1 337 34 34 ALA H H 9.848 0.04 1 338 34 34 ALA HA H 5.887 0.04 1 339 34 34 ALA HB H 1.593 0.04 1 340 34 34 ALA C C 179.451 1 1 341 34 34 ALA CA C 51.347 1 1 342 34 34 ALA CB C 21.799 1 1 343 34 34 ALA N N 126.770 0.5 1 344 35 35 ARG H H 9.797 0.04 1 345 35 35 ARG HA H 5.367 0.04 1 346 35 35 ARG HB2 H 2.186 0.04 2 347 35 35 ARG HB3 H 1.430 0.04 2 348 35 35 ARG HD2 H 2.837 0.04 2 349 35 35 ARG HD3 H 2.837 0.04 2 350 35 35 ARG HE H 6.770 0.04 1 351 35 35 ARG HG2 H 1.398 0.04 2 352 35 35 ARG HG3 H 1.213 0.04 2 353 35 35 ARG HH11 H 7.320 0.04 1 354 35 35 ARG HH21 H 8.430 0.04 1 355 35 35 ARG C C 174.071 1 1 356 35 35 ARG CA C 53.884 1 1 357 35 35 ARG CB C 35.827 1 1 358 35 35 ARG CD C 43.7143 1 1 359 35 35 ARG CG C 27.8578 1 1 360 35 35 ARG N N 122.565 0.5 1 361 35 35 ARG NE N 116.335 0.5 1 362 35 35 ARG NH1 N 105.0 0.5 2 363 35 35 ARG NH2 N 105.0 0.5 2 364 36 36 TYR H H 8.513 0.04 1 365 36 36 TYR HA H 4.165 0.04 1 366 36 36 TYR HB2 H 2.196 0.04 2 367 36 36 TYR HB3 H 2.196 0.04 2 368 36 36 TYR HD1 H 6.114 0.04 3 369 36 36 TYR HD2 H 6.103 0.04 3 370 36 36 TYR HE1 H 6.563 0.04 3 371 36 36 TYR HE2 H 6.563 0.04 3 372 36 36 TYR C C 172.738 1 1 373 36 36 TYR CA C 55.227 1 1 374 36 36 TYR CB C 36.573 1 1 375 36 36 TYR CD1 C 133.386 1 3 376 36 36 TYR CD2 C 133.386 1 3 377 36 36 TYR CE1 C 118.076 1 3 378 36 36 TYR CE2 C 118.076 1 3 379 36 36 TYR N N 126.270 0.5 1 380 37 37 ASP H H 7.92047 0.04 1 381 37 37 ASP HA H 4.387 0.04 1 382 37 37 ASP HB2 H 3.053 0.04 2 383 37 37 ASP HB3 H 2.110 0.04 2 384 37 37 ASP C C 176.815 1 1 385 37 37 ASP CA C 53.138 1 1 386 37 37 ASP CB C 44.557 1 1 387 37 37 ASP N N 123.75211 0.5 1 388 38 38 LYS H H 10.618 0.04 1 389 38 38 LYS HA H 4.147 0.04 1 390 38 38 LYS HB2 H 1.916 0.04 2 391 38 38 LYS HB3 H 1.586 0.04 2 392 38 38 LYS HD2 H 1.565 0.04 2 393 38 38 LYS HD3 H 1.565 0.04 2 394 38 38 LYS HE2 H 2.860 0.04 2 395 38 38 LYS HG2 H 1.1084 0.04 2 396 38 38 LYS HG3 H 1.1084 0.04 2 397 38 38 LYS C C 176.226 1 1 398 38 38 LYS CA C 56.701 1 1 399 38 38 LYS CB C 34.334 1 1 400 38 38 LYS CD C 29.577 1 1 401 38 38 LYS CE C 41.916 1 1 402 38 38 LYS CG C 25.776 1 1 403 38 38 LYS N N 124.32874 0.5 1 404 39 39 GLY H H 8.556 0.04 1 405 39 39 GLY CA C 44.408 1 1 406 39 39 GLY N N 109.728 0.5 1 407 40 40 ASN H H 8.696 0.04 1 408 40 40 ASN C C 175.777 1 1 409 40 40 ASN CA C 54.551 1 1 410 40 40 ASN CB C 41.194 1 1 411 40 40 ASN N N 124.769 0.5 1 412 42 42 SER HA H 4.625 0.04 1 413 42 42 SER HB2 H 4.058 0.04 2 414 42 42 SER HB3 H 3.992 0.04 2 415 42 42 SER CA C 63.601 1 1 416 42 42 SER CB C 59.167 1 1 417 43 43 GLN H H 7.948 0.04 1 418 43 43 GLN HA H 4.682 0.04 1 419 43 43 GLN HB2 H 2.131 0.04 2 420 43 43 GLN HB3 H 2.054 0.04 2 421 43 43 GLN C C 175.404 1 1 422 43 43 GLN CA C 54.630 1 1 423 43 43 GLN CB C 27.987 1 1 424 43 43 GLN CG C 36.131 1 1 425 43 43 GLN N N 124.392 0.5 1 426 44 44 GLN H H 8.220 0.04 1 427 44 44 GLN HA H 4.187 0.04 1 428 44 44 GLN HB2 H 2.283 0.04 2 429 44 44 GLN HB3 H 1.909 0.04 2 430 44 44 GLN HE21 H 7.242 0.04 2 431 44 44 GLN HE22 H 7.007 0.04 2 432 44 44 GLN HG2 H 2.383 0.04 2 433 44 44 GLN HG3 H 2.263 0.04 2 434 44 44 GLN C C 175.839 1 1 435 44 44 GLN CA C 55.930 1 1 436 44 44 GLN CB C 28.614 1 1 437 44 44 GLN CG C 34.386 1 1 438 44 44 GLN N N 118.577 0.5 1 439 44 44 GLN NE2 N 114.1636 0.5 1 440 45 45 THR H H 7.468 0.04 1 441 45 45 THR HA H 4.230 0.04 1 442 45 45 THR HB H 4.114 0.04 1 443 45 45 THR HG2 H 1.148 0.04 1 444 45 45 THR C C 173.435 1 1 445 45 45 THR CA C 60.749 1 1 446 45 45 THR CB C 69.812 1 1 447 45 45 THR CG2 C 21.944 1 1 448 45 45 THR N N 111.792 0.5 1 449 46 46 LYS H H 8.153 0.04 1 450 46 46 LYS HA H 3.541 0.04 1 451 46 46 LYS HB2 H 1.070 0.04 2 452 46 46 LYS HB3 H 1.056 0.04 2 453 46 46 LYS HD2 H 1.439 0.04 2 454 46 46 LYS HD3 H 1.439 0.04 2 455 46 46 LYS HE2 H 2.889 0.04 2 456 46 46 LYS HE3 H 2.809 0.04 2 457 46 46 LYS HG2 H 0.592 0.04 2 458 46 46 LYS HG3 H 0.592 0.04 2 459 46 46 LYS C C 174.319 1 1 460 46 46 LYS CA C 57.093 1 1 461 46 46 LYS CB C 33.044 1 1 462 46 46 LYS CD C 29.898 1 1 463 46 46 LYS CE C 42.227 1 1 464 46 46 LYS CG C 27.181 1 1 465 46 46 LYS N N 122.363 0.5 1 466 47 47 GLU H H 7.521 0.04 1 467 47 47 GLU HA H 4.396 0.04 1 468 47 47 GLU HB2 H 1.923 0.04 2 469 47 47 GLU HB3 H 1.383 0.04 2 470 47 47 GLU HG2 H 2.124 0.04 2 471 47 47 GLU HG3 H 2.026 0.04 2 472 47 47 GLU C C 174.862 1 1 473 47 47 GLU CA C 54.407 1 1 474 47 47 GLU CB C 35.152 1 1 475 47 47 GLU CG C 37.033 1 1 476 47 47 GLU N N 117.942 0.5 1 477 48 48 TRP H H 8.904 0.04 1 478 48 48 TRP HA H 4.928 0.04 1 479 48 48 TRP HB2 H 3.428 0.04 2 480 48 48 TRP HB3 H 3.124 0.04 2 481 48 48 TRP HD1 H 7.413 0.04 1 482 48 48 TRP HE1 H 9.910 0.04 1 483 48 48 TRP HE3 H 6.958 0.04 4 484 48 48 TRP HH2 H 6.570 0.04 1 485 48 48 TRP HZ2 H 6.105 0.04 4 486 48 48 TRP HZ3 H 7.413 0.04 4 487 48 48 TRP C C 175.947 1 1 488 48 48 TRP CA C 59.831 1 1 489 48 48 TRP CB C 30.976 1 1 490 48 48 TRP CD1 C 125.700 1 1 491 48 48 TRP CE3 C 122.997 1 4 492 48 48 TRP CH2 C 118.070 1 1 493 48 48 TRP CZ2 C 133.930 1 4 494 48 48 TRP CZ3 C 119.717 1 4 495 48 48 TRP N N 121.440 0.5 1 496 48 48 TRP NE1 N 128.300 0.5 1 497 49 49 ARG H H 9.161 0.04 1 498 49 49 ARG HA H 5.054 0.04 1 499 49 49 ARG HB2 H 1.394 0.04 2 500 49 49 ARG HB3 H 1.148 0.04 2 501 49 49 ARG HD2 H 2.393 0.04 2 502 49 49 ARG HD3 H 2.686 0.04 2 503 49 49 ARG HE H 6.543 0.04 1 504 49 49 ARG HG2 H 1.36 0.04 2 505 49 49 ARG HG3 H 1.870 0.04 2 506 49 49 ARG C C 173.652 1 1 507 49 49 ARG CA C 52.765 1 1 508 49 49 ARG CB C 33.808 1 1 509 49 49 ARG CD C 43.549 1 1 510 49 49 ARG CG C 28.4 1 1 511 49 49 ARG N N 122.463 0.5 1 512 49 49 ARG NE N 118.617 0.5 1 513 50 50 CYS H H 8.661 0.04 1 514 50 50 CYS HA H 5.903 0.04 1 515 50 50 CYS HB2 H 2.963 0.04 2 516 50 50 CYS HB3 H 2.803 0.04 2 517 50 50 CYS C C 174.304 1 1 518 50 50 CYS CA C 51.496 1 1 519 50 50 CYS CB C 39.110 1 1 520 50 50 CYS N N 115.885 0.5 1 521 51 51 TYR H H 10.004 0.04 1 522 51 51 TYR HA H 4.983 0.04 1 523 51 51 TYR HB2 H 2.923 0.04 2 524 51 51 TYR HB3 H 2.777 0.04 2 525 51 51 TYR HD1 H 7.145 0.04 3 526 51 51 TYR HD2 H 7.145 0.04 3 527 51 51 TYR HE1 H 4.983 0.04 3 528 51 51 TYR HE2 H 4.983 0.04 3 529 51 51 TYR C C 176.831 1 1 530 51 51 TYR CA C 57.317 1 1 531 51 51 TYR CB C 42.020 1 1 532 51 51 TYR CD1 C 133.3 1 3 533 51 51 TYR CD2 C 133.3 1 3 534 51 51 TYR CE1 C 127.372 1 3 535 51 51 TYR CE2 C 127.372 1 3 536 51 51 TYR N N 122.278 0.5 1 537 52 52 ILE H H 8.197 0.04 1 538 52 52 ILE HA H 4.875 0.04 1 539 52 52 ILE HB H 2.149 0.04 1 540 52 52 ILE HD1 H 0.646 0.04 1 541 52 52 ILE HG12 H 1.327 0.04 1 542 52 52 ILE HG13 H 1.433 0.04 1 543 52 52 ILE HG2 H 0.896 0.04 1 544 52 52 ILE C C 177.529 1 1 545 52 52 ILE CA C 62.147 1 1 546 52 52 ILE CB C 38.580 1 1 547 52 52 ILE CD1 C 13.657 1 1 548 52 52 ILE CG1 C 26.491 1 1 549 52 52 ILE CG2 C 19.1487 1 1 550 52 52 ILE N N 117.496 0.5 1 551 53 53 GLU H H 8.480 0.04 1 552 53 53 GLU HA H 3.987 0.04 1 553 53 53 GLU HB2 H 2.461 0.04 2 554 53 53 GLU HB3 H 2.372 0.04 2 555 53 53 GLU HG2 H 2.376 0.04 2 556 53 53 GLU HG3 H 2.376 0.04 2 557 53 53 GLU C C 177.591 1 1 558 53 53 GLU CA C 61.269 1 1 559 53 53 GLU CB C 31.390 1 1 560 53 53 GLU CG C 36.674 1 1 561 53 53 GLU N N 123.597 0.5 1 562 54 54 LYS H H 7.963 0.04 1 563 54 54 LYS HA H 4.364 0.04 1 564 54 54 LYS HB2 H 2.012 0.04 2 565 54 54 LYS HB3 H 2.012 0.04 2 566 54 54 LYS HD2 H 1.563 0.04 2 567 54 54 LYS HD3 H 1.563 0.04 2 568 54 54 LYS HE2 H 2.885 0.04 2 569 54 54 LYS HE3 H 2.814 0.04 2 570 54 54 LYS HG2 H 1.562 0.04 2 571 54 54 LYS HG3 H 1.562 0.04 2 572 54 54 LYS C C 177.358 1 1 573 54 54 LYS CA C 58.137 1 1 574 54 54 LYS CB C 32.245 1 1 575 54 54 LYS CD C 29.509 1 1 576 54 54 LYS CE C 41.958 1 1 577 54 54 LYS CG C 24.57 1 1 578 54 54 LYS N N 113.016 0.5 1 579 55 55 GLU H H 8.174 0.04 1 580 55 55 GLU HA H 4.667 0.04 1 581 55 55 GLU HB2 H 2.621 0.04 2 582 55 55 GLU HB3 H 2.154 0.04 2 583 55 55 GLU HG2 H 2.294 0.04 2 584 55 55 GLU HG3 H 2.603 0.04 2 585 55 55 GLU C C 175.699 1 1 586 55 55 GLU CA C 56.467 1 1 587 55 55 GLU CB C 30.257 1 1 588 55 55 GLU CG C 36.6068 1 1 589 55 55 GLU N N 117.229 0.5 1 590 56 56 LEU H H 7.633 0.04 1 591 56 56 LEU HA H 4.215 0.04 1 592 56 56 LEU HB2 H 1.695 0.04 2 593 56 56 LEU HB3 H -0.060 0.04 2 594 56 56 LEU HD1 H 0.471 0.04 2 595 56 56 LEU HD2 H -0.198 0.04 2 596 56 56 LEU HG H 1.288 0.04 1 597 56 56 LEU C C 174.521 1 1 598 56 56 LEU CA C 52.914 1 1 599 56 56 LEU CB C 45.527 1 1 600 56 56 LEU CD1 C 26.492 1 1 601 56 56 LEU CD2 C 22.228 1 1 602 56 56 LEU CG C 26.311 1 1 603 56 56 LEU N N 117.813 0.5 1 604 57 57 ASP H H 8.593 0.04 1 605 57 57 ASP HA H 4.904 0.04 1 606 57 57 ASP HB2 H 3.019 0.04 2 607 57 57 ASP HB3 H 2.536 0.04 2 608 57 57 ASP C C 178.738 1 1 609 57 57 ASP CA C 52.011 1 1 610 57 57 ASP CB C 40.684 1 1 611 57 57 ASP N N 118.736 0.5 1 612 58 58 PHE H H 9.479 0.04 1 613 58 58 PHE HA H 4.050 0.04 1 614 58 58 PHE HB2 H 3.301 0.04 2 615 58 58 PHE HB3 H 2.866 0.04 2 616 58 58 PHE HD1 H 7.069 0.04 3 617 58 58 PHE HD2 H 7.069 0.04 3 618 58 58 PHE HE1 H 7.065 0.04 3 619 58 58 PHE HE2 H 7.065 0.04 3 620 58 58 PHE HZ H 7.065 0.04 1 621 58 58 PHE C C 175.342 1 1 622 58 58 PHE CA C 60.600 1 1 623 58 58 PHE CB C 37.841 1 1 624 58 58 PHE CD1 C 131.199 1 3 625 58 58 PHE CD2 C 131.199 1 3 626 58 58 PHE CE1 C 130.106 1 3 627 58 58 PHE CE2 C 130.106 1 3 628 58 58 PHE CZ C 128.465 1 1 629 58 58 PHE N N 125.310 0.5 1 630 59 59 SER H H 9.129 0.04 1 631 59 59 SER HA H 4.582 0.04 1 632 59 59 SER HB2 H 4.098 0.04 2 633 59 59 SER HB3 H 3.921 0.04 2 634 59 59 SER C C 173.342 1 1 635 59 59 SER CA C 59.382 1 1 636 59 59 SER CB C 64.236 1 1 637 59 59 SER N N 116.881 0.5 1 638 60 60 LYS H H 7.160 0.04 1 639 60 60 LYS HA H 4.590 0.04 1 640 60 60 LYS HB2 H 1.729 0.04 2 641 60 60 LYS HB3 H 1.521 0.04 2 642 60 60 LYS HD2 H 1.545 0.04 2 643 60 60 LYS HD3 H 1.545 0.04 2 644 60 60 LYS HE2 H 3.247 0.04 2 645 60 60 LYS HE3 H 3.193 0.04 2 646 60 60 LYS HG2 H 1.333 0.04 2 647 60 60 LYS HG3 H 1.226 0.04 2 648 60 60 LYS C C 175.001 1 1 649 60 60 LYS CA C 54.797 1 1 650 60 60 LYS CB C 35.958 1 1 651 60 60 LYS CD C 29.062 1 1 652 60 60 LYS CE C 42.033 1 1 653 60 60 LYS CG C 24.587 1 1 654 60 60 LYS N N 122.463 0.5 1 655 61 61 SER H H 8.471 0.04 1 656 61 61 SER HA H 4.997 0.04 1 657 61 61 SER HB2 H 3.494 0.04 2 658 61 61 SER HB3 H 3.494 0.04 2 659 61 61 SER C C 173.404 1 1 660 61 61 SER CA C 57.093 1 1 661 61 61 SER CB C 65.002 1 1 662 61 61 SER N N 117.404 0.5 1 663 62 62 GLY H H 8.003 0.04 1 664 62 62 GLY HA2 H 4.372 0.04 2 665 62 62 GLY HA3 H 3.841 0.04 2 666 62 62 GLY C C 173.559 1 1 667 62 62 GLY CA C 44.370 1 1 668 62 62 GLY N N 110.046 0.5 1 669 63 63 ASP H H 8.696 0.04 1 670 63 63 ASP HA H 5.129 0.04 1 671 63 63 ASP HB2 H 2.555 0.04 2 672 63 63 ASP HB3 H 2.458 0.04 2 673 63 63 ASP C C 175.932 1 1 674 63 63 ASP CA C 53.718 1 1 675 63 63 ASP CB C 38.737 1 1 676 63 63 ASP N N 125.062 0.5 1 677 64 64 GLY H H 7.844 0.04 1 678 64 64 GLY HA2 H 4.769 0.04 2 679 64 64 GLY HA3 H 3.642 0.04 2 680 64 64 GLY C C 173.094 1 1 681 64 64 GLY CA C 45.900 1 1 682 64 64 GLY N N 105.119 0.5 1 683 65 65 CYS H H 7.525 0.04 1 684 65 65 CYS HA H 5.669 0.04 1 685 65 65 CYS HB2 H 3.493 0.04 2 686 65 65 CYS HB3 H 2.444 0.04 2 687 65 65 CYS C C 173.048 1 1 688 65 65 CYS CA C 57.184 1 1 689 65 65 CYS CB C 46.795 1 1 690 65 65 CYS N N 113.906 0.5 1 691 66 66 VAL H H 9.099 0.04 1 692 66 66 VAL HA H 5.322 0.04 1 693 66 66 VAL HB H 2.221 0.04 1 694 66 66 VAL HG1 H 0.917 0.04 2 695 66 66 VAL HG2 H 0.946 0.04 2 696 66 66 VAL C C 176.769 1 1 697 66 66 VAL CA C 58.483 1 1 698 66 66 VAL CB C 35.689 1 1 699 66 66 VAL CG1 C 21.986 1 1 700 66 66 VAL CG2 C 20.285 1 1 701 66 66 VAL N N 114.173 0.5 1 702 67 67 ASP H H 9.140 0.04 1 703 67 67 ASP HA H 4.657 0.04 1 704 67 67 ASP HB2 H 3.385 0.04 2 705 67 67 ASP HB3 H 2.507 0.04 2 706 67 67 ASP C C 176.645 1 1 707 67 67 ASP CA C 52.093 1 1 708 67 67 ASP CB C 40.826 1 1 709 67 67 ASP N N 125.427 0.5 1 710 68 68 ASP H H 8.217 0.04 1 711 68 68 ASP HA H 4.668 0.04 1 712 68 68 ASP HB2 H 2.981 0.04 2 713 68 68 ASP HB3 H 2.734 0.04 2 714 68 68 ASP C C 174.955 1 1 715 68 68 ASP CA C 56.615 1 1 716 68 68 ASP CB C 41.128 1 1 717 68 68 ASP N N 116.174 0.5 1 718 69 69 CYS H H 8.111 0.04 1 719 69 69 CYS HA H 4.847 0.04 1 720 69 69 CYS HB2 H 3.540 0.04 2 721 69 69 CYS HB3 H 3.067 0.04 2 722 69 69 CYS C C 175.684 1 1 723 69 69 CYS CA C 55.124 1 1 724 69 69 CYS CB C 46.168 1 1 725 69 69 CYS N N 110.668 0.5 1 726 70 70 GLY H H 8.253 0.04 1 727 70 70 GLY HA2 H 4.066 0.04 2 728 70 70 GLY HA3 H 3.360 0.04 2 729 70 70 GLY C C 173.342 1 1 730 70 70 GLY CA C 46.124 1 1 731 70 70 GLY N N 108.495 0.5 1 732 71 71 SER H H 8.572 0.04 1 733 71 71 SER HA H 4.672 0.04 1 734 71 71 SER HB2 H 3.902 0.04 2 735 71 71 SER C C 173.466 1 1 736 71 71 SER CA C 57.651 1 1 737 71 71 SER CB C 63.808 1 1 738 71 71 SER N N 119.068 0.5 1 739 72 72 MET H H 8.442 0.04 1 740 72 72 MET HA H 5.132 0.04 1 741 72 72 MET HB2 H 1.964 0.04 2 742 72 72 MET HB3 H 1.923 0.04 2 743 72 72 MET HG2 H 2.588 0.04 2 744 72 72 MET HG3 H 2.505 0.04 2 745 72 72 MET C C 177.404 1 1 746 72 72 MET CA C 55.067 1 1 747 72 72 MET CB C 29.584 1 1 748 72 72 MET CG C 31.838 1 1 749 72 72 MET N N 122.197 0.5 1 750 73 73 THR H H 9.054 0.04 1 751 73 73 THR HA H 4.630 0.04 1 752 73 73 THR HB H 3.808 0.04 1 753 73 73 THR HG2 H 0.882 0.04 1 754 73 73 THR C C 171.141 1 1 755 73 73 THR CA C 60.077 1 1 756 73 73 THR CB C 71.046 1 1 757 73 73 THR CG2 C 19.658 1 1 758 73 73 THR N N 119.263 0.5 1 759 74 74 SER H H 7.493 0.04 1 760 74 74 SER HA H 4.976 0.04 1 761 74 74 SER HB2 H 3.728 0.04 2 762 74 74 SER HB3 H 3.745 0.04 2 763 74 74 SER C C 175.544 1 1 764 74 74 SER CA C 57.453 1 1 765 74 74 SER CB C 64.032 1 1 766 74 74 SER N N 116.223 0.5 1 767 75 75 CYS H H 8.893 0.04 1 768 75 75 CYS HA H 5.001 0.04 1 769 75 75 CYS HB2 H 3.497 0.04 2 770 75 75 CYS HB3 H 3.351 0.04 2 771 75 75 CYS C C 173.590 1 1 772 75 75 CYS CA C 54.497 1 1 773 75 75 CYS CB C 45.541 1 1 774 75 75 CYS N N 118.941 0.5 1 775 76 76 ARG H H 8.753 0.04 1 776 76 76 ARG HA H 4.469 0.04 1 777 76 76 ARG HB2 H 1.949 0.04 2 778 76 76 ARG HB3 H 1.859 0.04 2 779 76 76 ARG HD2 H 3.263 0.04 2 780 76 76 ARG HD3 H 3.191 0.04 2 781 76 76 ARG HG2 H 1.736 0.04 2 782 76 76 ARG HG3 H 1.736 0.04 2 783 76 76 ARG C C 176.660 1 1 784 76 76 ARG CA C 56.378 1 1 785 76 76 ARG CB C 31.301 1 1 786 76 76 ARG CD C 43.277 1 1 787 76 76 ARG CG C 27.5 1 1 788 76 76 ARG N N 121.496 0.5 1 789 77 77 GLY H H 7.855 0.04 1 790 77 77 GLY HA2 H 2.914 0.04 2 791 77 77 GLY HA3 H 1.957 0.04 2 792 77 77 GLY C C 171.776 1 1 793 77 77 GLY CA C 44.729 1 1 794 77 77 GLY N N 110.292 0.5 1 795 78 78 SER H H 7.527 0.04 1 796 78 78 SER HA H 4.380 0.04 1 797 78 78 SER HB2 H 3.462 0.04 2 798 78 78 SER HB3 H 3.317 0.04 2 799 78 78 SER C C 173.125 1 1 800 78 78 SER CA C 55.426 1 1 801 78 78 SER CB C 65.764 1 1 802 78 78 SER N N 120.019 0.5 1 803 79 79 VAL H H 8.464 0.04 1 804 79 79 VAL HA H 3.805 0.04 1 805 79 79 VAL HB H 1.767 0.04 1 806 79 79 VAL HG1 H 0.819 0.04 2 807 79 79 VAL HG2 H 0.506 0.04 2 808 79 79 VAL C C 176.769 1 1 809 79 79 VAL CA C 64.077 1 1 810 79 79 VAL CB C 31.659 1 1 811 79 79 VAL CG1 C 22.228 1 1 812 79 79 VAL CG2 C 22.228 1 1 813 79 79 VAL N N 125.853 0.5 1 814 80 80 SER H H 8.904 0.04 1 815 80 80 SER HA H 4.533 0.04 1 816 80 80 SER HB2 H 3.792 0.04 2 817 80 80 SER HB3 H 3.792 0.04 2 818 80 80 SER C C 174.056 1 1 819 80 80 SER CA C 57.764 1 1 820 80 80 SER CB C 63.966 1 1 821 80 80 SER N N 124.609 0.5 1 822 81 81 GLY H H 7.929 0.04 1 823 81 81 GLY HA2 H 3.934 0.04 2 824 81 81 GLY HA3 H 4.13 0.04 2 825 81 81 GLY C C 170.474 1 1 826 81 81 GLY CA C 44.306 1 1 827 81 81 GLY N N 111.855 0.5 1 828 82 82 PRO HA H 4.306 0.04 1 829 82 82 PRO HB2 H 2.110 0.04 2 830 82 82 PRO HB3 H 1.958 0.04 2 831 82 82 PRO HD2 H 3.578 0.04 2 832 82 82 PRO HD3 H 3.578 0.04 2 833 82 82 PRO HG2 H 1.943 0.04 2 834 82 82 PRO HG3 H 2.157 0.04 2 835 82 82 PRO C C 176.6 1 1 836 82 82 PRO CA C 63.531 1 1 837 82 82 PRO CB C 31.530 1 1 838 82 82 PRO CD C 49.227 1 1 839 82 82 PRO CG C 27.764 1 1 840 83 83 SER H H 7.744 0.04 1 841 83 83 SER HA H 4.826 0.04 1 842 83 83 SER HB2 H 3.932 0.04 2 843 83 83 SER HB3 H 3.416 0.04 2 844 83 83 SER C C 174.939 1 1 845 83 83 SER CA C 57.258 1 1 846 83 83 SER CB C 63.440 1 1 847 83 83 SER N N 119.57 0.5 1 848 84 84 THR H H 8.752 0.04 1 849 84 84 THR HA H 4.68 0.04 1 850 84 84 THR HB H 4.30 0.04 1 851 84 84 THR HG2 H 1.24 0.04 1 852 84 84 THR C C 176.087 1 1 853 84 84 THR CA C 63.1 1 1 854 84 84 THR CB C 70.7 1 1 855 84 84 THR CG2 C 21.8 1 1 856 84 84 THR N N 117.938 0.5 1 857 85 85 SER H H 9.457 0.04 1 858 85 85 SER HA H 4.591 0.04 1 859 85 85 SER HB2 H 3.793 0.04 2 860 85 85 SER HB3 H 3.618 0.04 2 861 85 85 SER C C 172.986 1 1 862 85 85 SER CA C 57.349 1 1 863 85 85 SER CB C 63.360 1 1 864 85 85 SER N N 122.338 0.5 1 865 86 86 HIS H H 7.286 0.04 1 866 86 86 HIS HA H 5.314 0.04 1 867 86 86 HIS HB2 H 2.809 0.04 2 868 86 86 HIS HB3 H 1.971 0.04 2 869 86 86 HIS HD2 H 6.634 0.04 1 870 86 86 HIS HE1 H 7.75 0.04 1 871 86 86 HIS C C 174.118 1 1 872 86 86 HIS CA C 54.528 1 1 873 86 86 HIS CB C 32.571 1 1 874 86 86 HIS CD2 C 118.623 1 1 875 86 86 HIS CE1 C 138.854 1 1 876 86 86 HIS N N 118.569 0.5 1 877 87 87 LEU H H 8.862 0.04 1 878 87 87 LEU HA H 4.68 0.04 1 879 87 87 LEU HB2 H 1.07 0.04 2 880 87 87 LEU HB3 H 1.51 0.04 2 881 87 87 LEU HD1 H 0.48 0.04 2 882 87 87 LEU HD2 H 0.42 0.04 2 883 87 87 LEU HG H 1.61 0.04 1 884 87 87 LEU C C 176.846 1 1 885 87 87 LEU CA C 52.476 1 1 886 87 87 LEU CB C 43.488 1 1 887 87 87 LEU CD1 C 25.8 1 1 888 87 87 LEU CD2 C 25.8 1 1 889 87 87 LEU CG C 25.8 1 1 890 87 87 LEU N N 118.875 0.5 1 891 88 88 THR H H 9.07 0.04 1 892 88 88 THR HA H 4.197 0.04 1 893 88 88 THR HB H 4.248 0.04 1 894 88 88 THR HG2 H 1.215 0.04 1 895 88 88 THR C C 175.094 1 1 896 88 88 THR CA C 64.145 1 1 897 88 88 THR CB C 68.863 1 1 898 88 88 THR CG2 C 23.0331 1 1 899 88 88 THR N N 125.0 0.5 1 900 89 89 ARG H H 7.791 0.04 1 901 89 89 ARG HA H 5.009 0.04 1 902 89 89 ARG HB2 H 1.505 0.04 2 903 89 89 ARG HB3 H 1.94 0.04 2 904 89 89 ARG HD2 H 3.00 0.04 2 905 89 89 ARG HD3 H 2.28 0.04 2 906 89 89 ARG HG2 H 0.94 0.04 2 907 89 89 ARG C C 171.947 1 1 908 89 89 ARG CA C 52.616 1 1 909 89 89 ARG CB C 31.648 1 1 910 89 89 ARG CD C 42.676 1 1 911 89 89 ARG CG C 25.676 1 1 912 89 89 ARG N N 130.078 0.5 1 913 90 90 PRO HA H 4.68 0.04 1 914 90 90 PRO HB2 H 2.3 0.04 2 915 90 90 PRO HB3 H 2.80 0.04 2 916 90 90 PRO HD2 H 3.68 0.04 2 917 90 90 PRO HD3 H 3.78 0.04 2 918 90 90 PRO HG2 H 2.19 0.04 2 919 90 90 PRO C C 179.854 1 1 920 90 90 PRO CA C 66.2 1 1 921 90 90 PRO CB C 31.9 1 1 922 90 90 PRO CD C 51.6 1 1 923 90 90 PRO CG C 28.4 1 1 924 91 91 SER H H 8.323 0.04 1 925 91 91 SER HA H 3.897 0.04 1 926 91 91 SER HB2 H 3.882 0.04 2 927 91 91 SER HB3 H 3.882 0.04 2 928 91 91 SER C C 177.761 1 1 929 91 91 SER CA C 61.595 1 1 930 91 91 SER CB C 62.331 1 1 931 91 91 SER N N 114.164 0.5 1 932 92 92 GLU H H 9.330 0.04 1 933 92 92 GLU HA H 4.072 0.04 1 934 92 92 GLU HB2 H 2.288 0.04 2 935 92 92 GLU HB3 H 2.150 0.04 2 936 92 92 GLU HG2 H 2.546 0.04 2 937 92 92 GLU HG3 H 2.329 0.04 2 938 92 92 GLU C C 179.467 1 1 939 92 92 GLU CA C 60.280 1 1 940 92 92 GLU CB C 29.688 1 1 941 92 92 GLU CG C 37.212 1 1 942 92 92 GLU N N 122.480 0.5 1 943 93 93 LEU H H 7.977 0.04 1 944 93 93 LEU HA H 4.123 0.04 1 945 93 93 LEU HB2 H 1.845 0.04 2 946 93 93 LEU HB3 H 0.832 0.04 2 947 93 93 LEU HD1 H 0.864 0.04 2 948 93 93 LEU HD2 H 0.244 0.04 2 949 93 93 LEU HG H 1.051 0.04 1 950 93 93 LEU C C 178.474 1 1 951 93 93 LEU CA C 57.794 1 1 952 93 93 LEU CB C 40.220 1 1 953 93 93 LEU CD1 C 23.135 1 1 954 93 93 LEU CD2 C 24.0308 1 1 955 93 93 LEU CG C 26.038 1 1 956 93 93 LEU N N 118.875 0.5 1 957 94 94 GLN H H 8.312 0.04 1 958 94 94 GLN HA H 3.615 0.04 1 959 94 94 GLN HB2 H 2.423 0.04 2 960 94 94 GLN HB3 H 2.092 0.04 2 961 94 94 GLN HE21 H 7.844 0.04 2 962 94 94 GLN HE22 H 6.842 0.04 2 963 94 94 GLN C C 177.436 1 1 964 94 94 GLN CA C 58.169 1 1 965 94 94 GLN CB C 28.435 1 1 966 94 94 GLN CG C 33.675 1 1 967 94 94 GLN N N 118.4 0.5 1 968 94 94 GLN NE2 N 115.1010 0.5 1 969 95 95 ALA H H 7.604 0.04 1 970 95 95 ALA HA H 4.235 0.04 1 971 95 95 ALA HB H 1.537 0.04 1 972 95 95 ALA C C 180.660 1 1 973 95 95 ALA CA C 55.067 1 1 974 95 95 ALA CB C 17.956 1 1 975 95 95 ALA N N 118.047 0.5 1 976 96 96 VAL H H 7.128 0.04 1 977 96 96 VAL HA H 3.739 0.04 1 978 96 96 VAL HB H 2.124 0.04 1 979 96 96 VAL HG1 H 1.045 0.04 2 980 96 96 VAL HG2 H 0.752 0.04 2 981 96 96 VAL C C 177.467 1 1 982 96 96 VAL CA C 66.123 1 1 983 96 96 VAL CB C 31.301 1 1 984 96 96 VAL CG1 C 22.137 1 1 985 96 96 VAL CG2 C 22.137 1 1 986 96 96 VAL N N 119.332 0.5 1 987 97 97 ILE H H 7.178 0.04 1 988 97 97 ILE HA H 3.414 0.04 1 989 97 97 ILE HB H 2.021 0.04 1 990 97 97 ILE HD1 H 0.431 0.04 1 991 97 97 ILE HG12 H 1.564 0.04 1 992 97 97 ILE HG13 H 0.471 0.04 1 993 97 97 ILE HG2 H 0.917 0.04 1 994 97 97 ILE C C 177.560 1 1 995 97 97 ILE CA C 66.663 1 1 996 97 97 ILE CB C 37.839 1 1 997 97 97 ILE CD1 C 12.761 1 1 998 97 97 ILE CG1 C 29.957 1 1 999 97 97 ILE CG2 C 17.419 1 1 1000 97 97 ILE N N 119.943 0.5 1 1001 98 98 ASP H H 8.398 0.04 1 1002 98 98 ASP HA H 4.285 0.04 1 1003 98 98 ASP HB2 H 2.690 0.04 2 1004 98 98 ASP HB3 H 2.690 0.04 2 1005 98 98 ASP C C 179.141 1 1 1006 98 98 ASP CA C 57.494 1 1 1007 98 98 ASP CB C 40.555 1 1 1008 98 98 ASP N N 115.371 0.5 1 1009 99 99 SER H H 8.259 0.04 1 1010 99 99 SER HA H 4.396 0.04 1 1011 99 99 SER HB2 H 4.018 0.04 2 1012 99 99 SER HB3 H 3.905 0.04 2 1013 99 99 SER C C 177.591 1 1 1014 99 99 SER CA C 60.550 1 1 1015 99 99 SER CB C 63.966 1 1 1016 99 99 SER N N 113.514 0.5 1 1017 100 100 ASP H H 8.761 0.04 1 1018 100 100 ASP HA H 4.885 0.04 1 1019 100 100 ASP HB2 H 2.901 0.04 2 1020 100 100 ASP HB3 H 2.702 0.04 2 1021 100 100 ASP C C 179.094 1 1 1022 100 100 ASP CA C 55.302 1 1 1023 100 100 ASP CB C 41.199 1 1 1024 100 100 ASP N N 120.435 0.5 1 1025 101 101 LYS H H 8.267 0.04 1 1026 101 101 LYS HA H 4.300 0.04 1 1027 101 101 LYS HB2 H 2.032 0.04 2 1028 101 101 LYS HB3 H 1.989 0.04 2 1029 101 101 LYS HD2 H 1.673 0.04 2 1030 101 101 LYS HD3 H 1.563 0.04 2 1031 101 101 LYS HE2 H 3.060 0.04 2 1032 101 101 LYS HE3 H 3.060 0.04 2 1033 101 101 LYS HG2 H 1.677 0.04 2 1034 101 101 LYS HG3 H 1.373 0.04 2 1035 101 101 LYS C C 177.591 1 1 1036 101 101 LYS CA C 60.919 1 1 1037 101 101 LYS CB C 31.392 1 1 1038 101 101 LYS CD C 29.940 1 1 1039 101 101 LYS CE C 42.370 1 1 1040 101 101 LYS CG C 23.770 1 1 1041 101 101 LYS N N 121.484 0.5 1 1042 102 102 SER H H 8.259 0.04 1 1043 102 102 SER HA H 4.300 0.04 1 1044 102 102 SER HB2 H 3.941 0.04 2 1045 102 102 SER HB3 H 3.941 0.04 2 1046 102 102 SER C C 176.722 1 1 1047 102 102 SER CA C 60.738 1 1 1048 102 102 SER CB C 62.826 1 1 1049 102 102 SER N N 113.514 0.5 1 1050 103 103 ASN H H 7.90156 0.04 1 1051 103 103 ASN HA H 4.460 0.04 1 1052 103 103 ASN HB2 H 2.448 0.04 2 1053 103 103 ASN HB3 H 2.229 0.04 2 1054 103 103 ASN HD21 H 6.977 0.04 2 1055 103 103 ASN HD22 H 7.103 0.04 2 1056 103 103 ASN C C 175.141 1 1 1057 103 103 ASN CA C 54.707 1 1 1058 103 103 ASN CB C 38.376 1 1 1059 103 103 ASN N N 118.07215 0.5 1 1060 103 103 ASN ND2 N 112.75 0.5 1 1061 104 104 TYR H H 7.507 0.04 1 1062 104 104 TYR HA H 4.582 0.04 1 1063 104 104 TYR HB2 H 3.230 0.04 2 1064 104 104 TYR HB3 H 3.125 0.04 2 1065 104 104 TYR HD1 H 7.161 0.04 3 1066 104 104 TYR HD2 H 7.161 0.04 3 1067 104 104 TYR HE1 H 6.625 0.04 3 1068 104 104 TYR HE2 H 6.625 0.04 3 1069 104 104 TYR C C 175.513 1 1 1070 104 104 TYR CA C 58.796 1 1 1071 104 104 TYR CB C 41.242 1 1 1072 104 104 TYR CD1 C 135.027 1 3 1073 104 104 TYR CD2 C 135.027 1 3 1074 104 104 TYR CE1 C 116.983 1 3 1075 104 104 TYR CE2 C 116.983 1 3 1076 104 104 TYR N N 115.737 0.5 1 1077 105 105 CYS H H 8.221 0.04 1 1078 105 105 CYS HA H 4.547 0.04 1 1079 105 105 CYS HB2 H 3.673 0.04 2 1080 105 105 CYS HB3 H 3.082 0.04 2 1081 105 105 CYS C C 175.110 1 1 1082 105 105 CYS CA C 56.325 1 1 1083 105 105 CYS CB C 40.684 1 1 1084 105 105 CYS N N 120.008 0.5 1 1085 106 106 THR H H 8.457 0.04 1 1086 106 106 THR HA H 4.469 0.04 1 1087 106 106 THR HB H 4.348 0.04 1 1088 106 106 THR HG2 H 1.233 0.04 1 1089 106 106 THR C C 174.133 1 1 1090 106 106 THR CA C 61.809 1 1 1091 106 106 THR CB C 70.438 1 1 1092 106 106 THR CG2 C 21.593 1 1 1093 106 106 THR N N 119.972 0.5 1 1094 107 107 ASP H H 8.126 0.04 1 1095 107 107 ASP HA H 4.640 0.04 1 1096 107 107 ASP HB2 H 2.713 0.04 2 1097 107 107 ASP HB3 H 2.713 0.04 2 1098 107 107 ASP C C 176.288 1 1 1099 107 107 ASP CA C 54.780 1 1 1100 107 107 ASP CB C 41.152 1 1 1101 107 107 ASP N N 122.953 0.5 1 1102 108 108 LYS H H 8.379 0.04 1 1103 108 108 LYS HA H 4.405 0.04 1 1104 108 108 LYS HB2 H 1.947 0.04 2 1105 108 108 LYS HB3 H 1.772 0.04 2 1106 108 108 LYS HD2 H 1.549 0.04 2 1107 108 108 LYS HE2 H 2.888 0.04 2 1108 108 108 LYS HE3 H 2.811 0.04 2 1109 108 108 LYS HG2 H 1.455 0.04 2 1110 108 108 LYS C C 176.862 1 1 1111 108 108 LYS CA C 56.505 1 1 1112 108 108 LYS CB C 32.823 1 1 1113 108 108 LYS CD C 29.214 1 1 1114 108 108 LYS CE C 42.189 1 1 1115 108 108 LYS CG C 24.677 1 1 1116 108 108 LYS N N 122.900 0.5 1 1117 109 109 SER H H 8.384 0.04 1 1118 109 109 SER HA H 4.396 0.04 1 1119 109 109 SER HB2 H 3.897 0.04 2 1120 109 109 SER HB3 H 3.897 0.04 2 1121 109 109 SER C C 174.598 1 1 1122 109 109 SER CA C 59.022 1 1 1123 109 109 SER CB C 63.876 1 1 1124 109 109 SER N N 117.075 0.5 1 1125 110 110 GLU H H 8.397 0.04 1 1126 110 110 GLU HA H 4.340 0.04 1 1127 110 110 GLU HB2 H 2.087 0.04 2 1128 110 110 GLU HB3 H 1.945 0.04 2 1129 110 110 GLU C C 176.350 1 1 1130 110 110 GLU CA C 56.565 1 1 1131 110 110 GLU CB C 30.047 1 1 1132 110 110 GLU N N 122.349 0.5 1 1133 111 111 GLN H H 8.27748 0.04 1 1134 111 111 GLN HA H 4.309 0.04 1 1135 111 111 GLN HB2 H 2.098 0.04 2 1136 111 111 GLN HB3 H 1.989 0.04 2 1137 111 111 GLN C C 175.715 1 1 1138 111 111 GLN CA C 55.824 1 1 1139 111 111 GLN CB C 29.783 1 1 1140 111 111 GLN CG C 32.2324 1 1 1141 111 111 GLN N N 121.05608 0.5 1 1142 112 112 GLN H H 8.42718 0.04 1 1143 112 112 GLN C C 173.994 1 1 1144 112 112 GLN CA C 53.884 1 1 1145 112 112 GLN CB C 28.962 1 1 1146 112 112 GLN N N 122.72885 0.5 1 1147 113 113 PRO CA C 62.379 1 1 1148 113 113 PRO CB C 34.317 1 1 1149 113 113 PRO CD C 50.467 1 1 1150 113 113 PRO CG C 27.181 1 1 1151 114 114 SER H H 8.495 0.04 1 1152 114 114 SER C C 174.707 1 1 1153 114 114 SER CA C 58.736 1 1 1154 114 114 SER CB C 63.775 1 1 1155 114 114 SER N N 116.376 0.5 1 1156 115 115 GLN H H 8.363 0.04 1 1157 115 115 GLN HA H 4.394 0.04 1 1158 115 115 GLN HB2 H 1.989 0.04 2 1159 115 115 GLN C C 175.435 1 1 1160 115 115 GLN CA C 55.945 1 1 1161 115 115 GLN CB C 29.821 1 1 1162 115 115 GLN CG C 33.898 1 1 1163 115 115 GLN N N 122.111 0.5 1 1164 116 116 ALA H H 8.305 0.04 1 1165 116 116 ALA HA H 4.371 0.04 1 1166 116 116 ALA HB H 1.362 0.04 1 1167 116 116 ALA C C 177.513 1 1 1168 116 116 ALA CA C 52.392 1 1 1169 116 116 ALA CB C 19.485 1 1 1170 116 116 ALA N N 125.423 0.5 1 1171 117 117 THR H H 8.162 0.04 1 1172 117 117 THR C C 172.381 1 1 1173 117 117 THR CA C 59.555 1 1 1174 117 117 THR CB C 69.628 1 1 1175 117 117 THR CG2 C 21.628 1 1 1176 117 117 THR N N 116.505 0.5 1 1177 120 120 PRO C C 176.691 1 1 1178 120 120 PRO CA C 63.067 1 1 1179 120 120 PRO CB C 32.286 1 1 1180 120 120 PRO CD C 50.825 1 1 1181 120 120 PRO CG C 27.808 1 1 1182 121 121 GLU H H 8.377 0.04 1 1183 121 121 GLU HA H 4.263 0.04 1 1184 121 121 GLU HB2 H 2.010 0.04 2 1185 121 121 GLU HB3 H 1.923 0.04 2 1186 121 121 GLU HG2 H 2.254 0.04 2 1187 121 121 GLU HG3 H 2.265 0.04 2 1188 121 121 GLU C C 176.025 1 1 1189 121 121 GLU CA C 56.378 1 1 1190 121 121 GLU CB C 30.315 1 1 1191 121 121 GLU CG C 36.674 1 1 1192 121 121 GLU N N 121.041 0.5 1 1193 122 122 ILE H H 8.149 0.04 1 1194 122 122 ILE HA H 4.50 0.04 1 1195 122 122 ILE HB H 1.90 0.04 1 1196 122 122 ILE C C 173.761 1 1 1197 122 122 ILE CA C 58.436 1 1 1198 122 122 ILE CB C 39.035 1 1 1199 122 122 ILE CD1 C 13.1 1 1 1200 122 122 ILE CG1 C 27.270 1 1 1201 122 122 ILE CG2 C 17.687 1 1 1202 122 122 ILE N N 123.972 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 483 '485,486' '491,493,494' stop_ save_