data_18541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of midkine-b, mdkb ; _BMRB_accession_number 18541 _BMRB_flat_file_name bmr18541.str _Entry_type original _Submission_date 2012-06-21 _Accession_date 2012-06-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Independent half-domains enriched with disulfide bonds and separated by linker.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Daiwen . . 2 Lim Jackwee . . 3 Meng Dan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 331 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-18 update BMRB 'update entry citation' 2013-04-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18540 midkine-a stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-function analysis of full-length midkine reveals novel residues important for heparin binding and zebrafish embryogenesis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23418741 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lim Jackwee . . 2 Yao Sheng . . 3 Graf Martin . . 4 Winkler Christoph . . 5 Yang Daiwen . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 451 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 407 _Page_last 415 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name midkine-b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label midkine-b $midkine-b 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_midkine-b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common midkine-b _Molecular_mass 14021.246 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GSMKKKEKGKEPKADAECSE WQYGKCVPNSGDCGNGIREA TCNEQTKKTKCKVPCNWKKD FGADCKYKFGRWAECDTTTG TRSRSGTLKKALFNAECQTT IKVSKPCTPKTPKPKGGEKK KGKGKEN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 MET 4 4 LYS 5 5 LYS 6 6 LYS 7 7 GLU 8 8 LYS 9 9 GLY 10 10 LYS 11 11 GLU 12 12 PRO 13 13 LYS 14 14 ALA 15 15 ASP 16 16 ALA 17 17 GLU 18 18 CYS 19 19 SER 20 20 GLU 21 21 TRP 22 22 GLN 23 23 TYR 24 24 GLY 25 25 LYS 26 26 CYS 27 27 VAL 28 28 PRO 29 29 ASN 30 30 SER 31 31 GLY 32 32 ASP 33 33 CYS 34 34 GLY 35 35 ASN 36 36 GLY 37 37 ILE 38 38 ARG 39 39 GLU 40 40 ALA 41 41 THR 42 42 CYS 43 43 ASN 44 44 GLU 45 45 GLN 46 46 THR 47 47 LYS 48 48 LYS 49 49 THR 50 50 LYS 51 51 CYS 52 52 LYS 53 53 VAL 54 54 PRO 55 55 CYS 56 56 ASN 57 57 TRP 58 58 LYS 59 59 LYS 60 60 ASP 61 61 PHE 62 62 GLY 63 63 ALA 64 64 ASP 65 65 CYS 66 66 LYS 67 67 TYR 68 68 LYS 69 69 PHE 70 70 GLY 71 71 ARG 72 72 TRP 73 73 ALA 74 74 GLU 75 75 CYS 76 76 ASP 77 77 THR 78 78 THR 79 79 THR 80 80 GLY 81 81 THR 82 82 ARG 83 83 SER 84 84 ARG 85 85 SER 86 86 GLY 87 87 THR 88 88 LEU 89 89 LYS 90 90 LYS 91 91 ALA 92 92 LEU 93 93 PHE 94 94 ASN 95 95 ALA 96 96 GLU 97 97 CYS 98 98 GLN 99 99 THR 100 100 THR 101 101 ILE 102 102 LYS 103 103 VAL 104 104 SER 105 105 LYS 106 106 PRO 107 107 CYS 108 108 THR 109 109 PRO 110 110 LYS 111 111 THR 112 112 PRO 113 113 LYS 114 114 PRO 115 115 LYS 116 116 GLY 117 117 GLY 118 118 GLU 119 119 LYS 120 120 LYS 121 121 LYS 122 122 GLY 123 123 LYS 124 124 GLY 125 125 LYS 126 126 GLU 127 127 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 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 2LUU "Nmr Solution Structure Of Midkine-b, Mdkb" 100.00 127 100.00 100.00 3.59e-82 GB AAD38156 "pleiotrophin 2 [Danio rerio]" 100.00 147 98.43 98.43 4.04e-82 GB AAG27035 "midkine-related growth factor Mdk2 [Danio rerio]" 100.00 147 99.21 99.21 1.20e-82 GB AAH59575 "Midkine-related growth factor b [Danio rerio]" 100.00 147 98.43 98.43 4.04e-82 GB ABC67288 "midkine b [Carassius gibelio]" 100.00 147 97.64 98.43 2.94e-81 GB AJG05944 "Mdkb, partial [Danio rerio]" 100.00 147 99.21 99.21 1.36e-82 REF NP_571791 "midkine b precursor [Danio rerio]" 100.00 147 99.21 99.21 1.20e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $midkine-b Zebrafish 7955 Eukaryota Metazoa Danio rerio 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 $midkine-b 'recombinant technology' . Escherichia coli . pGEX-4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM NaH2PO4/ Na2HPO4 at pH 6.5, 0.1 mM NaN3, 100 mM NaCl, 1 mM EDTA, 95% H2O, 5 % D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 1 mM 'natural abundance' $midkine-b 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRSpy _Saveframe_category software _Name NMRSpy _Version . loop_ _Vendor _Address _Electronic_address 'Zheng Yu and Yang Daiwen' . dbsydw@nus.edu.sg stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_MQ-(H)CCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D MQ-(H)CCH-TOCSY' _Sample_label $sample_1 save_ save_4D_timeshared_13C/_15N_edited_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D timeshared 13C/ 15N edited NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 water H 1 protons ppm 4.71 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 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 '4D timeshared 13C/ 15N edited NOESY' 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 midkine-b _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 5 5 LYS HA H 4.297 0.03 1 2 5 5 LYS HB3 H 1.774 0.03 1 3 5 5 LYS CA C 56.021 0.30 1 4 5 5 LYS CB C 33.298 0.30 1 5 6 6 LYS H H 8.476 0.03 1 6 6 6 LYS HA H 4.264 0.03 1 7 6 6 LYS CA C 55.722 0.3 1 8 6 6 LYS N N 123.506 0.3 1 9 7 7 GLU H H 8.354 0.03 1 10 7 7 GLU HA H 4.266 0.03 1 11 7 7 GLU CA C 56.501 0.3 1 12 7 7 GLU N N 123.769 0.3 1 13 8 8 LYS H H 8.406 0.03 1 14 8 8 LYS HA H 4.229 0.03 1 15 8 8 LYS CA C 56.637 0.3 1 16 8 8 LYS N N 123.785 0.3 1 17 9 9 GLY H H 8.523 0.03 1 18 9 9 GLY HA3 H 3.923 0.03 1 19 9 9 GLY CA C 45.378 0.3 1 20 9 9 GLY N N 110.707 0.3 1 21 10 10 LYS HA H 4.295 0.03 1 22 10 10 LYS CA C 56.031 0.3 1 23 11 11 GLU H H 8.482 0.03 1 24 11 11 GLU HA H 4.521 0.03 1 25 11 11 GLU HB3 H 1.875 0.03 1 26 11 11 GLU HG3 H 2.241 0.03 1 27 11 11 GLU CA C 54.441 0.3 1 28 11 11 GLU CB C 29.497 0.3 1 29 11 11 GLU CG C 36.066 0.3 1 30 11 11 GLU N N 123.866 0.3 1 31 12 12 PRO HA H 4.377 0.03 1 32 12 12 PRO HB2 H 2.227 0.03 1 33 12 12 PRO HB3 H 1.832 0.03 1 34 12 12 PRO HG3 H 1.386 0.03 1 35 12 12 PRO HD3 H 3.730 0.03 1 36 12 12 PRO CA C 63.303 0.3 1 37 12 12 PRO CB C 32.522 0.3 1 38 12 12 PRO CG C 24.880 0.3 1 39 12 12 PRO CD C 50.778 0.3 1 40 13 13 LYS H H 8.371 0.03 1 41 13 13 LYS HA H 4.263 0.03 1 42 13 13 LYS HB3 H 1.738 0.03 1 43 13 13 LYS HG3 H 1.407 0.03 1 44 13 13 LYS CA C 56.379 0.3 1 45 13 13 LYS CB C 33.277 0.3 1 46 13 13 LYS CG C 25.004 0.3 1 47 13 13 LYS N N 121.851 0.3 1 48 14 14 ALA H H 8.376 0.03 1 49 14 14 ALA HA H 4.262 0.03 1 50 14 14 ALA HB H 1.342 0.03 1 51 14 14 ALA CA C 52.458 0.03 1 52 14 14 ALA CB C 19.427 0.03 1 53 14 14 ALA N N 125.976 0.3 1 54 15 15 ASP H H 8.287 0.03 1 55 15 15 ASP HA H 4.521 0.03 1 56 15 15 ASP HB3 H 2.594 0.03 1 57 15 15 ASP CA C 54.348 0.3 1 58 15 15 ASP CB C 41.241 0.3 1 59 15 15 ASP N N 119.712 0.3 1 60 16 16 ALA H H 8.093 0.03 1 61 16 16 ALA HA H 4.291 0.03 1 62 16 16 ALA HB H 1.342 0.03 1 63 16 16 ALA CA C 52.489 0.3 1 64 16 16 ALA CB C 19.644 0.3 1 65 16 16 ALA N N 123.569 0.3 1 66 17 17 GLU H H 8.276 0.03 1 67 17 17 GLU HA H 4.240 0.03 1 68 17 17 GLU HB3 H 1.911 0.03 1 69 17 17 GLU HG3 H 2.177 0.03 1 70 17 17 GLU CA C 56.269 0.3 1 71 17 17 GLU CB C 30.426 0.3 1 72 17 17 GLU CG C 36.252 0.3 1 73 17 17 GLU N N 120.108 0.3 1 74 18 18 CYS H H 8.347 0.03 1 75 18 18 CYS HA H 4.378 0.03 1 76 18 18 CYS HB2 H 2.565 0.03 1 77 18 18 CYS HB3 H 2.845 0.03 1 78 18 18 CYS CA C 57.840 0.3 1 79 18 18 CYS CB C 42.356 0.3 1 80 18 18 CYS N N 122.416 0.3 1 81 19 19 SER HA H 4.470 0.03 1 82 19 19 SER HB3 H 3.788 0.03 1 83 19 19 SER CA C 59.708 0.3 1 84 19 19 SER CB C 64.170 0.3 1 85 20 20 GLU H H 7.466 0.03 1 86 20 20 GLU HA H 4.578 0.03 1 87 20 20 GLU HB3 H 1.860 0.03 1 88 20 20 GLU HG3 H 2.119 0.03 1 89 20 20 GLU CA C 55.556 0.3 1 90 20 20 GLU CB C 30.396 0.3 1 91 20 20 GLU CG C 35.973 0.3 1 92 20 20 GLU N N 122.747 0.3 1 93 21 21 TRP H H 8.260 0.03 1 94 21 21 TRP HA H 4.190 0.03 1 95 21 21 TRP HB2 H 2.723 0.03 1 96 21 21 TRP HB3 H 2.435 0.03 1 97 21 21 TRP HD1 H 7.196 0.03 1 98 21 21 TRP HE1 H 10.038 0.03 1 99 21 21 TRP HE3 H 6.925 0.03 1 100 21 21 TRP HZ2 H 7.483 0.03 1 101 21 21 TRP HZ3 H 6.707 0.03 1 102 21 21 TRP HH2 H 6.973 0.03 1 103 21 21 TRP CA C 57.756 0.3 1 104 21 21 TRP CB C 29.714 0.3 1 105 21 21 TRP CD1 C 127.296 0.3 1 106 21 21 TRP CE3 C 120.621 0.3 1 107 21 21 TRP CZ2 C 115.143 0.3 1 108 21 21 TRP CZ3 C 121.977 0.3 1 109 21 21 TRP CH2 C 124.316 0.3 1 110 21 21 TRP N N 125.223 0.3 1 111 21 21 TRP NE1 N 130.505 0.3 1 112 22 22 GLN H H 8.838 0.03 1 113 22 22 GLN HA H 4.528 0.03 1 114 22 22 GLN HB2 H 1.982 0.03 1 115 22 22 GLN HB3 H 2.069 0.03 1 116 22 22 GLN HG3 H 2.234 0.03 1 117 22 22 GLN HE21 H 7.376 0.03 1 118 22 22 GLN HE22 H 6.879 0.03 1 119 22 22 GLN CA C 54.379 0.3 1 120 22 22 GLN CB C 29.745 0.3 1 121 22 22 GLN CG C 33.649 0.3 1 122 22 22 GLN N N 121.000 0.3 1 123 22 22 GLN NE2 N 112.616 0.3 1 124 23 23 TYR H H 8.867 0.03 1 125 23 23 TYR HA H 4.952 0.03 1 126 23 23 TYR HB3 H 2.881 0.03 1 127 23 23 TYR HD1 H 7.009 0.03 1 128 23 23 TYR HE1 H 6.614 0.03 1 129 23 23 TYR CA C 58.624 0.3 1 130 23 23 TYR CB C 41.117 0.3 1 131 23 23 TYR CD1 C 133.300 0.3 1 132 23 23 TYR CE1 C 118.142 0.3 1 133 23 23 TYR N N 123.216 0.3 1 134 24 24 GLY H H 8.784 0.03 1 135 24 24 GLY HA2 H 4.434 0.03 1 136 24 24 GLY HA3 H 3.938 0.03 1 137 24 24 GLY CA C 43.874 0.3 1 138 24 24 GLY N N 110.374 0.3 1 139 25 25 LYS H H 8.341 0.03 1 140 25 25 LYS HA H 4.168 0.03 1 141 25 25 LYS HB3 H 1.695 0.03 1 142 25 25 LYS HG3 H 1.371 0.03 1 143 25 25 LYS HD3 H 1.637 0.03 1 144 25 25 LYS HE3 H 2.939 0.03 1 145 25 25 LYS CA C 56.145 0.3 1 146 25 25 LYS CB C 33.463 0.3 1 147 25 25 LYS CG C 24.818 0.3 1 148 25 25 LYS CD C 29.156 0.3 1 149 25 25 LYS CE C 42.275 0.3 1 150 25 25 LYS N N 118.661 0.3 1 151 26 26 CYS H H 8.707 0.03 1 152 26 26 CYS HA H 4.370 0.03 1 153 26 26 CYS HB3 H 2.730 0.03 1 154 26 26 CYS CA C 55.866 0.3 1 155 26 26 CYS CB C 41.272 0.3 1 156 26 26 CYS N N 120.448 0.3 1 157 27 27 VAL H H 8.563 0.03 1 158 27 27 VAL HA H 4.320 0.03 1 159 27 27 VAL HB H 2.069 0.03 1 160 27 27 VAL HG1 H 0.918 0.03 1 161 27 27 VAL HG2 H 0.876 0.03 1 162 27 27 VAL CA C 59.894 0.3 1 163 27 27 VAL CB C 33.091 0.3 1 164 27 27 VAL CG1 C 21.007 0.3 1 165 27 27 VAL CG2 C 20.653 0.3 1 166 27 27 VAL N N 133.553 0.3 1 167 28 28 PRO HA H 4.140 0.03 1 168 28 28 PRO HB2 H 1.573 0.03 1 169 28 28 PRO HG2 H 1.328 0.03 1 170 28 28 PRO HG3 H 1.760 0.03 1 171 28 28 PRO HD2 H 3.665 0.03 1 172 28 28 PRO HD3 H 3.967 0.03 1 173 28 28 PRO CA C 62.900 0.3 1 174 28 28 PRO CB C 32.069 0.3 1 175 28 28 PRO CG C 27.514 0.3 1 176 28 28 PRO CD C 51.521 0.3 1 177 29 29 ASN H H 9.227 0.03 1 178 29 29 ASN HA H 4.435 0.03 1 179 29 29 ASN HB2 H 2.833 0.03 1 180 29 29 ASN HB3 H 2.650 0.03 1 181 29 29 ASN CA C 55.494 0.3 1 182 29 29 ASN CB C 38.359 0.3 1 183 29 29 ASN N N 122.812 0.3 1 184 30 30 SER H H 8.447 0.03 1 185 30 30 SER HA H 4.528 0.03 1 186 30 30 SER HB3 H 3.730 0.03 1 187 30 30 SER CA C 57.508 0.3 1 188 30 30 SER CB C 64.759 0.3 1 189 30 30 SER N N 112.217 0.3 1 190 31 31 GLY H H 8.507 0.03 1 191 31 31 GLY HA2 H 4.068 0.03 1 192 31 31 GLY HA3 H 3.772 0.03 1 193 31 31 GLY CA C 46.136 0.3 1 194 31 31 GLY N N 110.684 0.3 1 195 32 32 ASP H H 8.367 0.03 1 196 32 32 ASP HA H 4.672 0.03 1 197 32 32 ASP HB2 H 2.680 0.03 1 198 32 32 ASP CA C 53.356 0.3 1 199 32 32 ASP CB C 41.860 0.3 1 200 32 32 ASP N N 118.261 0.3 1 201 33 33 CYS H H 7.927 0.03 1 202 33 33 CYS HA H 4.514 0.03 1 203 33 33 CYS HB2 H 2.860 0.03 1 204 33 33 CYS HB3 H 3.866 0.03 1 205 33 33 CYS CA C 56.238 0.3 1 206 33 33 CYS CB C 48.120 0.3 1 207 33 33 CYS N N 113.108 0.3 1 208 34 34 GLY H H 9.410 0.03 1 209 34 34 GLY HA2 H 4.636 0.03 1 210 34 34 GLY HA3 H 3.744 0.03 1 211 34 34 GLY CA C 43.813 0.3 1 212 34 34 GLY N N 109.586 0.3 1 213 35 35 ASN H H 8.905 0.03 1 214 35 35 ASN HA H 4.744 0.03 1 215 35 35 ASN HB2 H 2.793 0.03 1 216 35 35 ASN HD21 H 7.699 0.03 1 217 35 35 ASN HD22 H 6.824 0.03 1 218 35 35 ASN CA C 54.596 0.3 1 219 35 35 ASN CB C 38.545 0.3 1 220 35 35 ASN N N 120.577 0.3 1 221 35 35 ASN ND2 N 111.253 0.3 1 222 36 36 GLY H H 8.796 0.03 1 223 36 36 GLY HA2 H 4.470 0.03 1 224 36 36 GLY HA3 H 3.759 0.03 1 225 36 36 GLY CA C 46.013 0.3 1 226 36 36 GLY N N 110.959 0.3 1 227 37 37 ILE H H 7.842 0.03 1 228 37 37 ILE HA H 4.931 0.03 1 229 37 37 ILE HB H 1.716 0.03 1 230 37 37 ILE HG12 H 1.206 0.03 1 231 37 37 ILE HG13 H 1.414 0.03 1 232 37 37 ILE HG2 H 0.782 0.03 1 233 37 37 ILE HD1 H 0.695 0.03 1 234 37 37 ILE CA C 58.593 0.3 1 235 37 37 ILE CB C 41.798 0.3 1 236 37 37 ILE CG1 C 27.049 0.3 1 237 37 37 ILE CG2 C 18.466 0.3 1 238 37 37 ILE CD1 C 11.742 0.3 1 239 37 37 ILE N N 120.668 0.3 1 240 38 38 ARG H H 9.149 0.03 1 241 38 38 ARG HA H 5.031 0.03 1 242 38 38 ARG HB2 H 1.601 0.03 1 243 38 38 ARG HG2 H 1.306 0.03 1 244 38 38 ARG HD2 H 2.953 0.03 1 245 38 38 ARG CA C 53.604 0.3 1 246 38 38 ARG CB C 34.052 0.3 1 247 38 38 ARG CG C 26.089 0.3 1 248 38 38 ARG CD C 44.432 0.3 1 249 38 38 ARG N N 125.249 0.3 1 250 39 39 GLU H H 9.216 0.03 1 251 39 39 GLU HA H 4.873 0.03 1 252 39 39 GLU HB2 H 1.918 0.03 1 253 39 39 GLU HG2 H 2.227 0.03 1 254 39 39 GLU HG3 H 2.033 0.03 1 255 39 39 GLU CA C 56.114 0.3 1 256 39 39 GLU CB C 31.883 0.3 1 257 39 39 GLU CG C 37.491 0.3 1 258 39 39 GLU N N 125.287 0.3 1 259 40 40 ALA H H 9.032 0.03 1 260 40 40 ALA HA H 5.312 0.03 1 261 40 40 ALA HB H 0.969 0.03 1 262 40 40 ALA CA C 50.010 0.3 1 263 40 40 ALA CB C 23.734 0.3 1 264 40 40 ALA N N 127.892 0.3 1 265 41 41 THR H H 8.987 0.03 1 266 41 41 THR HA H 5.456 0.03 1 267 41 41 THR HB H 3.967 0.03 1 268 41 41 THR HG2 H 1.076 0.03 1 269 41 41 THR CA C 60.452 0.3 1 270 41 41 THR CB C 72.010 0.3 1 271 41 41 THR CG2 C 21.781 0.3 1 272 41 41 THR N N 114.317 0.3 1 273 42 42 CYS H H 8.199 0.03 1 274 42 42 CYS HA H 4.147 0.03 1 275 42 42 CYS HB2 H 1.515 0.03 1 276 42 42 CYS HB3 H 0.889 0.03 1 277 42 42 CYS CA C 56.300 0.3 1 278 42 42 CYS CB C 39.970 0.3 1 279 42 42 CYS N N 124.017 0.3 1 280 43 43 ASN H H 9.240 0.03 1 281 43 43 ASN HA H 4.147 0.03 1 282 43 43 ASN HB2 H 2.924 0.03 1 283 43 43 ASN HD21 H 7.486 0.03 1 284 43 43 ASN HD22 H 6.777 0.03 1 285 43 43 ASN CA C 55.169 0.3 1 286 43 43 ASN CB C 36.624 0.3 1 287 43 43 ASN N N 126.635 0.3 1 288 43 43 ASN ND2 N 112.616 0.3 1 289 44 44 GLU H H 8.886 0.03 1 290 44 44 GLU HA H 4.154 0.03 1 291 44 44 GLU HB2 H 2.097 0.03 1 292 44 44 GLU HG2 H 2.213 0.03 1 293 44 44 GLU CA C 57.601 0.3 1 294 44 44 GLU CB C 28.660 0.3 1 295 44 44 GLU CG C 36.593 0.3 1 296 44 44 GLU N N 119.286 0.3 1 297 45 45 GLN H H 8.168 0.03 1 298 45 45 GLN HA H 4.573 0.03 1 299 45 45 GLN HB2 H 2.097 0.03 1 300 45 45 GLN HG2 H 2.456 0.03 1 301 45 45 GLN HE21 H 7.599 0.03 1 302 45 45 GLN HE22 H 7.016 0.03 1 303 45 45 GLN CA C 55.331 0.3 1 304 45 45 GLN CB C 31.015 0.3 1 305 45 45 GLN CG C 34.238 0.3 1 306 45 45 GLN N N 120.676 0.3 1 307 45 45 GLN NE2 N 111.996 0.3 1 308 46 46 THR H H 8.551 0.03 1 309 46 46 THR HA H 5.492 0.03 1 310 46 46 THR HB H 3.987 0.03 1 311 46 46 THR HG2 H 1.132 0.03 1 312 46 46 THR CA C 61.196 0.3 1 313 46 46 THR CB C 72.010 0.3 1 314 46 46 THR CG2 C 21.810 0.3 1 315 46 46 THR N N 117.017 0.3 1 316 47 47 LYS H H 9.256 0.03 1 317 47 47 LYS HA H 4.715 0.03 1 318 47 47 LYS HB2 H 1.573 0.03 1 319 47 47 LYS HG2 H 1.041 0.03 1 320 47 47 LYS HD2 H 1.055 0.03 1 321 47 47 LYS HD3 H 1.558 0.03 1 322 47 47 LYS HE2 H 2.241 0.03 1 323 47 47 LYS HE3 H 1.724 0.03 1 324 47 47 LYS CA C 55.060 0.3 1 325 47 47 LYS CB C 35.911 0.3 1 326 47 47 LYS CG C 24.635 0.3 1 327 47 47 LYS CD C 29.404 0.3 1 328 47 47 LYS CE C 41.660 0.3 1 329 47 47 LYS N N 124.392 0.3 1 330 48 48 LYS H H 8.526 0.03 1 331 48 48 LYS HA H 5.031 0.03 1 332 48 48 LYS HB2 H 1.659 0.03 1 333 48 48 LYS HG2 H 1.284 0.03 1 334 48 48 LYS HD2 H 1.565 0.03 1 335 48 48 LYS HE2 H 2.917 0.03 1 336 48 48 LYS CA C 55.370 0.3 1 337 48 48 LYS CB C 34.300 0.3 1 338 48 48 LYS CG C 25.483 0.3 1 339 48 48 LYS CD C 29.187 0.3 1 340 48 48 LYS CE C 42.331 0.3 1 341 48 48 LYS N N 121.236 0.3 1 342 49 49 THR H H 8.803 0.03 1 343 49 49 THR HA H 4.708 0.03 1 344 49 49 THR HB H 4.075 0.03 1 345 49 49 THR HG2 H 0.997 0.03 1 346 49 49 THR CA C 59.925 0.3 1 347 49 49 THR CB C 72.010 0.3 1 348 49 49 THR CG2 C 21.812 0.3 1 349 49 49 THR N N 115.588 0.3 1 350 50 50 LYS H H 8.461 0.03 1 351 50 50 LYS HA H 4.621 0.03 1 352 50 50 LYS HB2 H 1.724 0.03 1 353 50 50 LYS HG2 H 1.436 0.03 1 354 50 50 LYS HD2 H 1.652 0.03 1 355 50 50 LYS HE2 H 2.888 0.03 1 356 50 50 LYS CA C 57.384 0.3 1 357 50 50 LYS CB C 33.215 0.3 1 358 50 50 LYS CG C 25.624 0.3 1 359 50 50 LYS CD C 28.970 0.3 1 360 50 50 LYS CE C 42.303 0.3 1 361 50 50 LYS N N 122.458 0.3 1 362 51 51 CYS H H 8.153 0.03 1 363 51 51 CYS HA H 4.873 0.03 1 364 51 51 CYS HB3 H 3.097 0.03 1 365 51 51 CYS CA C 55.060 0.3 1 366 51 51 CYS CB C 47.407 0.3 1 367 51 51 CYS N N 118.659 0.3 1 368 52 52 LYS H H 8.590 0.03 1 369 52 52 LYS HA H 4.744 0.03 1 370 52 52 LYS HB2 H 1.558 0.03 1 371 52 52 LYS HG2 H 1.141 0.03 1 372 52 52 LYS HD2 H 1.551 0.03 1 373 52 52 LYS HD3 H 1.501 0.03 1 374 52 52 LYS CA C 55.804 0.3 1 375 52 52 LYS CB C 36.314 0.3 1 376 52 52 LYS CG C 25.159 0.3 1 377 52 52 LYS CD C 29.280 0.3 1 378 52 52 LYS N N 120.840 0.3 1 379 53 53 VAL H H 8.627 0.03 1 380 53 53 VAL HA H 4.463 0.03 1 381 53 53 VAL HB H 1.788 0.03 1 382 53 53 VAL HG1 H 0.717 0.03 1 383 53 53 VAL HG2 H 1.048 0.03 1 384 53 53 VAL CA C 59.213 0.3 1 385 53 53 VAL CB C 34.889 0.3 1 386 53 53 VAL CG1 C 22.123 0.3 1 387 53 53 VAL CG2 C 20.232 0.3 1 388 53 53 VAL N N 126.695 0.3 1 389 54 54 PRO HA H 4.327 0.03 1 390 54 54 PRO HB2 H 1.846 0.03 1 391 54 54 PRO HB3 H 2.213 0.03 1 392 54 54 PRO HG2 H 1.871 0.03 1 393 54 54 PRO HG3 H 1.342 0.03 1 394 54 54 PRO HD3 H 3.813 0.03 1 395 54 54 PRO CA C 63.427 0.3 1 396 54 54 PRO CB C 32.306 0.3 1 397 54 54 PRO CG C 27.544 0.3 1 398 54 54 PRO CD C 51.141 0.3 1 399 55 55 CYS H H 8.066 0.03 1 400 55 55 CYS HA H 4.586 0.03 1 401 55 55 CYS HB2 H 1.795 0.03 1 402 55 55 CYS CA C 54.306 0.3 1 403 55 55 CYS CB C 31.635 0.3 1 404 55 55 CYS N N 120.797 0.3 1 405 56 56 ASN HA H 4.607 0.03 1 406 56 56 ASN HB2 H 2.730 0.03 1 407 56 56 ASN HD21 H 7.578 0.03 1 408 56 56 ASN HD22 H 6.817 0.03 1 409 56 56 ASN CA C 53.356 0.3 1 410 56 56 ASN CB C 38.576 0.3 1 411 56 56 ASN N N 112.710 0.3 1 412 57 57 TRP H H 7.927 0.03 1 413 57 57 TRP HA H 4.607 0.03 1 414 57 57 TRP HB2 H 3.255 0.03 1 415 57 57 TRP HD1 H 7.282 0.03 1 416 57 57 TRP HE1 H 10.223 0.03 1 417 57 57 TRP HE3 H 7.570 0.03 1 418 57 57 TRP HZ2 H 7.491 0.03 1 419 57 57 TRP HZ3 H 7.074 0.03 1 420 57 57 TRP HH2 H 7.160 0.03 1 421 57 57 TRP CA C 57.260 0.3 1 422 57 57 TRP CB C 29.311 0.3 1 423 57 57 TRP CD1 C 127.380 0.3 1 424 57 57 TRP CE3 C 121.002 0.3 1 425 57 57 TRP CZ2 C 114.625 0.3 1 426 57 57 TRP CZ3 C 122.200 0.3 1 427 57 57 TRP CH2 C 124.706 0.3 1 428 57 57 TRP N N 120.732 0.3 1 429 57 57 TRP NE1 N 129.976 0.3 1 430 58 58 LYS H H 7.821 0.03 1 431 58 58 LYS HA H 4.089 0.03 1 432 58 58 LYS HB2 H 1.450 0.03 1 433 58 58 LYS HB3 H 1.587 0.03 1 434 58 58 LYS HG2 H 0.969 0.03 1 435 58 58 LYS HD2 H 1.537 0.03 1 436 58 58 LYS HE2 H 2.853 0.03 1 437 58 58 LYS CA C 56.331 0.3 1 438 58 58 LYS CB C 32.937 0.3 1 439 58 58 LYS CG C 24.663 0.3 1 440 58 58 LYS CD C 29.218 0.3 1 441 58 58 LYS CE C 42.247 0.3 1 442 58 58 LYS N N 122.398 0.3 1 443 59 59 LYS H H 7.975 0.03 1 444 59 59 LYS HA H 4.082 0.03 1 445 59 59 LYS HB2 H 1.630 0.03 1 446 59 59 LYS HG2 H 1.227 0.03 1 447 59 59 LYS HD2 H 1.558 0.03 1 448 59 59 LYS CA C 56.517 0.3 1 449 59 59 LYS CB C 32.968 0.3 1 450 59 59 LYS CG C 24.663 0.3 1 451 59 59 LYS CD C 28.939 0.3 1 452 59 59 LYS N N 121.847 0.3 1 453 60 60 ASP H H 8.176 0.03 1 454 60 60 ASP HA H 4.542 0.03 1 455 60 60 ASP HB2 H 2.565 0.03 1 456 60 60 ASP CA C 54.317 0.3 1 457 60 60 ASP CB C 41.427 0.3 1 458 60 60 ASP N N 120.319 0.3 1 459 61 61 PHE H H 8.011 0.03 1 460 61 61 PHE HA H 4.621 0.03 1 461 61 61 PHE HB2 H 3.104 0.03 1 462 61 61 PHE HD1 H 7.304 0.03 1 463 61 61 PHE HE1 H 7.376 0.03 1 464 61 61 PHE HZ H 7.295 0.03 1 465 61 61 PHE CA C 57.973 0.3 1 466 61 61 PHE CB C 39.722 0.3 1 467 61 61 PHE CD2 C 132.142 0.3 1 468 61 61 PHE CE2 C 131.696 0.3 1 469 61 61 PHE CZ C 129.889 0.3 1 470 61 61 PHE N N 119.988 0.3 1 471 62 62 GLY H H 8.397 0.03 1 472 62 62 GLY HA2 H 3.931 0.03 1 473 62 62 GLY CA C 45.982 0.3 1 474 62 62 GLY N N 109.961 0.3 1 475 63 63 ALA H H 8.202 0.03 1 476 63 63 ALA HA H 4.240 0.03 1 477 63 63 ALA HB H 1.364 0.03 1 478 63 63 ALA CA C 53.325 0.3 1 479 63 63 ALA CB C 19.458 0.3 1 480 63 63 ALA N N 123.587 0.3 1 481 64 64 ASP H H 8.214 0.03 1 482 64 64 ASP HA H 4.614 0.03 1 483 64 64 ASP HB2 H 2.867 0.03 1 484 64 64 ASP HB3 H 2.573 0.03 1 485 64 64 ASP CA C 54.968 0.3 1 486 64 64 ASP CB C 41.736 0.3 1 487 64 64 ASP N N 116.871 0.3 1 488 65 65 CYS H H 7.668 0.03 1 489 65 65 CYS HA H 4.658 0.03 1 490 65 65 CYS HB2 H 3.011 0.03 1 491 65 65 CYS HB3 H 2.702 0.03 1 492 65 65 CYS CA C 53.526 0.3 1 493 65 65 CYS CB C 41.489 0.3 1 494 65 65 CYS N N 118.304 0.3 1 495 66 66 LYS H H 8.142 0.03 1 496 66 66 LYS HA H 4.673 0.03 1 497 66 66 LYS HB2 H 1.652 0.03 1 498 66 66 LYS HG2 H 1.271 0.03 1 499 66 66 LYS HD2 H 1.565 0.03 1 500 66 66 LYS HE2 H 2.939 0.03 1 501 66 66 LYS CA C 53.905 0.3 1 502 66 66 LYS CB C 33.525 0.3 1 503 66 66 LYS CG C 24.446 0.3 1 504 66 66 LYS CD C 28.753 0.3 1 505 66 66 LYS CE C 42.294 0.3 1 506 66 66 LYS N N 122.833 0.3 1 507 67 67 TYR H H 8.715 0.03 1 508 67 67 TYR HA H 4.406 0.03 1 509 67 67 TYR HB2 H 1.939 0.03 1 510 67 67 TYR HB3 H 1.429 0.03 1 511 67 67 TYR HD1 H 6.383 0.03 1 512 67 67 TYR HE1 H 6.450 0.03 1 513 67 67 TYR CA C 58.364 0.3 1 514 67 67 TYR CB C 42.170 0.3 1 515 67 67 TYR CD1 C 132.520 0.3 1 516 67 67 TYR CE1 C 117.987 0.3 1 517 67 67 TYR N N 121.505 0.3 1 518 68 68 LYS H H 8.588 0.03 1 519 68 68 LYS HA H 4.521 0.03 1 520 68 68 LYS HB2 H 1.465 0.03 1 521 68 68 LYS HB3 H 1.745 0.03 1 522 68 68 LYS HG2 H 1.206 0.03 1 523 68 68 LYS HG3 H 1.285 0.03 1 524 68 68 LYS HD2 H 1.573 0.03 1 525 68 68 LYS CA C 54.751 0.3 1 526 68 68 LYS CB C 33.928 0.3 1 527 68 68 LYS CG C 25.004 0.3 1 528 68 68 LYS CD C 28.784 0.3 1 529 68 68 LYS N N 121.296 0.3 1 530 69 69 PHE H H 9.196 0.03 1 531 69 69 PHE HA H 5.154 0.03 1 532 69 69 PHE HB2 H 2.723 0.03 1 533 69 69 PHE HD1 H 6.907 0.03 1 534 69 69 PHE HE1 H 7.010 0.03 1 535 69 69 PHE HZ H 7.027 0.03 1 536 69 69 PHE CA C 58.593 0.3 1 537 69 69 PHE CB C 41.643 0.3 1 538 69 69 PHE CD1 C 131.474 0.3 1 539 69 69 PHE CE1 C 131.234 0.3 1 540 69 69 PHE CZ C 129.834 0.3 1 541 69 69 PHE N N 126.618 0.3 1 542 70 70 GLY H H 8.356 0.03 1 543 70 70 GLY HA2 H 4.384 0.03 1 544 70 70 GLY HA3 H 3.852 0.03 1 545 70 70 GLY CA C 43.662 0.3 1 546 70 70 GLY N N 108.695 0.3 1 547 71 71 ARG H H 8.393 0.03 1 548 71 71 ARG HA H 4.197 0.03 1 549 71 71 ARG HB2 H 1.714 0.03 1 550 71 71 ARG HB3 H 1.781 0.03 1 551 71 71 ARG HG2 H 1.680 0.03 1 552 71 71 ARG HD2 H 3.176 0.03 1 553 71 71 ARG CA C 55.990 0.3 1 554 71 71 ARG CB C 31.046 0.3 1 555 71 71 ARG CG C 27.452 0.3 1 556 71 71 ARG CD C 43.596 0.3 1 557 71 71 ARG N N 118.371 0.3 1 558 72 72 TRP H H 8.447 0.03 1 559 72 72 TRP HA H 4.370 0.03 1 560 72 72 TRP HB2 H 3.116 0.03 1 561 72 72 TRP HD1 H 7.419 0.03 1 562 72 72 TRP HE1 H 10.345 0.03 1 563 72 72 TRP HE3 H 7.110 0.03 1 564 72 72 TRP HZ2 H 7.225 0.03 1 565 72 72 TRP HZ3 H 6.960 0.03 1 566 72 72 TRP HH2 H 6.721 0.03 1 567 72 72 TRP CA C 58.500 0.3 1 568 72 72 TRP CB C 29.650 0.3 1 569 72 72 TRP CD1 C 128.828 0.3 1 570 72 72 TRP CE3 C 119.357 0.3 1 571 72 72 TRP CZ2 C 114.802 0.3 1 572 72 72 TRP CZ3 C 122.811 0.3 1 573 72 72 TRP CH2 C 123.756 0.3 1 574 72 72 TRP N N 122.001 0.3 1 575 72 72 TRP NE1 N 130.647 0.3 1 576 73 73 ALA H H 8.858 0.03 1 577 73 73 ALA HA H 4.528 0.03 1 578 73 73 ALA HB H 1.724 0.03 1 579 73 73 ALA CA C 51.311 0.3 1 580 73 73 ALA CB C 20.201 0.3 1 581 73 73 ALA N N 126.678 0.3 1 582 74 74 GLU H H 8.376 0.03 1 583 74 74 GLU HA H 4.133 0.03 1 584 74 74 GLU HB2 H 1.961 0.03 1 585 74 74 GLU HG2 H 2.364 0.03 1 586 74 74 GLU CA C 56.548 0.3 1 587 74 74 GLU CB C 30.179 0.3 1 588 74 74 GLU CG C 36.438 0.3 1 589 74 74 GLU N N 117.404 0.3 1 590 75 75 CYS H H 8.853 0.03 1 591 75 75 CYS HA H 4.118 0.03 1 592 75 75 CYS HB2 H 2.838 0.03 1 593 75 75 CYS HB3 H 3.758 0.03 1 594 75 75 CYS CA C 57.361 0.3 1 595 75 75 CYS CB C 41.364 0.3 1 596 75 75 CYS N N 120.341 0.3 1 597 76 76 ASP H H 8.726 0.03 1 598 76 76 ASP HA H 4.801 0.03 1 599 76 76 ASP HB2 H 3.255 0.03 1 600 76 76 ASP HB3 H 2.658 0.03 1 601 76 76 ASP CA C 53.201 0.3 1 602 76 76 ASP CB C 41.984 0.3 1 603 76 76 ASP N N 131.518 0.3 1 604 77 77 THR H H 8.724 0.03 1 605 77 77 THR HA H 3.924 0.03 1 606 77 77 THR HB H 4.305 0.03 1 607 77 77 THR HG2 H 1.220 0.03 1 608 77 77 THR CA C 64.883 0.3 1 609 77 77 THR CB C 68.756 0.3 1 610 77 77 THR CG2 C 22.432 0.3 1 611 77 77 THR N N 119.686 0.3 1 612 78 78 THR H H 8.547 0.03 1 613 78 78 THR HA H 4.161 0.03 1 614 78 78 THR HB H 4.319 0.03 1 615 78 78 THR HG2 H 1.199 0.03 1 616 78 78 THR CA C 65.658 0.3 1 617 78 78 THR CB C 68.725 0.3 1 618 78 78 THR CG2 C 22.153 0.3 1 619 78 78 THR N N 116.273 0.3 1 620 79 79 THR H H 7.432 0.03 1 621 79 79 THR HA H 4.406 0.03 1 622 79 79 THR HB H 4.276 0.03 1 623 79 79 THR HG2 H 1.134 0.03 1 624 79 79 THR CA C 62.125 0.3 1 625 79 79 THR CB C 70.832 0.3 1 626 79 79 THR CG2 C 21.750 0.3 1 627 79 79 THR N N 130.898 0.3 1 628 80 80 GLY H H 8.711 0.03 1 629 80 80 GLY HA2 H 4.003 0.03 1 630 80 80 GLY HA3 H 3.687 0.03 1 631 80 80 GLY CA C 47.345 0.3 1 632 80 80 GLY N N 112.475 0.3 1 633 81 81 THR H H 7.379 0.03 1 634 81 81 THR HA H 5.118 0.03 1 635 81 81 THR HB H 3.938 0.03 1 636 81 81 THR HG2 H 0.954 0.03 1 637 81 81 THR CA C 59.677 0.3 1 638 81 81 THR CB C 73.590 0.3 1 639 81 81 THR CG2 C 21.750 0.3 1 640 81 81 THR N N 108.061 0.3 1 641 82 82 ARG H H 9.104 0.03 1 642 82 82 ARG HA H 4.974 0.03 1 643 82 82 ARG HB2 H 1.557 0.03 1 644 82 82 ARG HB3 H 1.788 0.03 1 645 82 82 ARG HG2 H 1.508 0.03 1 646 82 82 ARG HG3 H 1.277 0.03 1 647 82 82 ARG HD2 H 2.745 0.03 1 648 82 82 ARG CA C 54.379 0.3 1 649 82 82 ARG CB C 34.269 0.3 1 650 82 82 ARG CG C 27.050 0.3 1 651 82 82 ARG CD C 44.168 0.3 1 652 82 82 ARG N N 119.002 0.3 1 653 83 83 SER H H 7.789 0.03 1 654 83 83 SER HA H 6.189 0.03 1 655 83 83 SER HB2 H 3.821 0.03 1 656 83 83 SER HB3 H 3.730 0.03 1 657 83 83 SER CA C 57.756 0.3 1 658 83 83 SER CB C 67.579 0.3 1 659 83 83 SER N N 114.615 0.3 1 660 84 84 ARG H H 8.771 0.03 1 661 84 84 ARG HA H 4.657 0.03 1 662 84 84 ARG HB2 H 0.997 0.03 1 663 84 84 ARG HB3 H 0.778 0.03 1 664 84 84 ARG HG2 H 1.644 0.03 1 665 84 84 ARG HD2 H 3.644 0.03 1 666 84 84 ARG CA C 54.441 0.3 1 667 84 84 ARG CB C 33.308 0.3 1 668 84 84 ARG CG C 29.131 0.3 1 669 84 84 ARG CD C 43.751 0.3 1 670 84 84 ARG N N 119.058 0.3 1 671 85 85 SER H H 8.887 0.03 1 672 85 85 SER HA H 5.427 0.03 1 673 85 85 SER HB2 H 3.715 0.03 1 674 85 85 SER CA C 57.199 0.3 1 675 85 85 SER CB C 65.534 0.3 1 676 85 85 SER N N 116.177 0.3 1 677 86 86 GLY H H 8.962 0.03 1 678 86 86 GLY HA2 H 4.823 0.03 1 679 86 86 GLY HA3 H 2.443 0.03 1 680 86 86 GLY CA C 44.742 0.3 1 681 86 86 GLY N N 110.779 0.3 1 682 87 87 THR H H 8.323 0.03 1 683 87 87 THR HA H 5.031 0.03 1 684 87 87 THR HB H 3.924 0.03 1 685 87 87 THR HG2 H 1.155 0.03 1 686 87 87 THR CA C 60.545 0.3 1 687 87 87 THR CB C 71.390 0.3 1 688 87 87 THR CG2 C 21.595 0.3 1 689 87 87 THR N N 115.919 0.3 1 690 88 88 LEU H H 8.710 0.03 1 691 88 88 LEU HA H 3.428 0.03 1 692 88 88 LEU HB2 H 1.594 0.03 1 693 88 88 LEU HG H 1.141 0.03 1 694 88 88 LEU HD1 H 0.278 0.03 1 695 88 88 LEU HD2 H 0.559 0.03 1 696 88 88 LEU CA C 56.641 0.3 1 697 88 88 LEU CB C 43.348 0.3 1 698 88 88 LEU CG C 26.708 0.3 1 699 88 88 LEU CD1 C 22.618 0.3 1 700 88 88 LEU CD2 C 26.708 0.3 1 701 88 88 LEU N N 129.597 0.3 1 702 89 89 LYS H H 8.921 0.03 1 703 89 89 LYS HA H 4.248 0.03 1 704 89 89 LYS HB2 H 1.493 0.03 1 705 89 89 LYS HG2 H 1.199 0.03 1 706 89 89 LYS HD2 H 1.573 0.03 1 707 89 89 LYS HE2 H 2.946 0.03 1 708 89 89 LYS CA C 56.207 0.3 1 709 89 89 LYS CB C 33.618 0.3 1 710 89 89 LYS CG C 25.066 0.3 1 711 89 89 LYS CD C 28.970 0.3 1 712 89 89 LYS CE C 42.356 0.3 1 713 89 89 LYS N N 127.345 0.3 1 714 90 90 LYS H H 7.632 0.03 1 715 90 90 LYS HA H 4.140 0.03 1 716 90 90 LYS HB2 H 1.573 0.03 1 717 90 90 LYS HG2 H 1.199 0.03 1 718 90 90 LYS HD2 H 1.565 0.03 1 719 90 90 LYS HE2 H 2.853 0.03 1 720 90 90 LYS CA C 56.548 0.3 1 721 90 90 LYS CB C 34.610 0.3 1 722 90 90 LYS CG C 24.787 0.3 1 723 90 90 LYS CD C 29.125 0.3 1 724 90 90 LYS CE C 42.294 0.3 1 725 90 90 LYS N N 119.544 0.3 1 726 91 91 ALA H H 8.349 0.03 1 727 91 91 ALA HA H 4.729 0.03 1 728 91 91 ALA HB H 1.227 0.03 1 729 91 91 ALA CA C 51.063 0.3 1 730 91 91 ALA CB C 21.410 0.3 1 731 91 91 ALA N N 127.513 0.3 1 732 92 92 LEU H H 8.461 0.03 1 733 92 92 LEU HA H 4.183 0.03 1 734 92 92 LEU HB2 H 1.526 0.03 1 735 92 92 LEU HB3 H 1.156 0.03 1 736 92 92 LEU HG H 1.407 0.03 1 737 92 92 LEU HD1 H 0.774 0.03 1 738 92 92 LEU HD2 H 0.674 0.03 1 739 92 92 LEU CA C 54.918 0.3 1 740 92 92 LEU CB C 42.697 0.3 1 741 92 92 LEU CG C 27.700 0.3 1 742 92 92 LEU CD1 C 25.438 0.3 1 743 92 92 LEU CD2 C 23.393 0.3 1 744 92 92 LEU N N 122.705 0.3 1 745 93 93 PHE H H 8.265 0.03 1 746 93 93 PHE HA H 4.312 0.03 1 747 93 93 PHE HB2 H 3.090 0.03 1 748 93 93 PHE HD1 H 7.167 0.03 1 749 93 93 PHE HE1 H 7.256 0.03 1 750 93 93 PHE HZ H 7.220 0.03 1 751 93 93 PHE CA C 58.345 0.3 1 752 93 93 PHE CB C 37.987 0.3 1 753 93 93 PHE CD1 C 132.392 0.3 1 754 93 93 PHE CE1 C 131.404 0.3 1 755 93 93 PHE CZ C 129.643 0.3 1 756 93 93 PHE N N 117.486 0.3 1 757 94 94 ASN H H 8.298 0.03 1 758 94 94 ASN HA H 4.442 0.03 1 759 94 94 ASN HB2 H 2.802 0.03 1 760 94 94 ASN HD21 H 7.488 0.03 1 761 94 94 ASN HD22 H 6.838 0.03 1 762 94 94 ASN CA C 53.418 0.3 1 763 94 94 ASN CB C 38.297 0.3 1 764 94 94 ASN N N 116.556 0.3 1 765 94 94 ASN ND2 N 112.399 0.3 1 766 95 95 ALA H H 7.807 0.03 1 767 95 95 ALA HA H 4.104 0.03 1 768 95 95 ALA HB H 1.350 0.03 1 769 95 95 ALA CA C 53.263 0.3 1 770 95 95 ALA CB C 20.325 0.3 1 771 95 95 ALA N N 122.303 0.3 1 772 96 96 GLU H H 8.273 0.03 1 773 96 96 GLU HA H 4.291 0.03 1 774 96 96 GLU HB2 H 1.925 0.03 1 775 96 96 GLU HG2 H 2.148 0.03 1 776 96 96 GLU CA C 55.928 0.3 1 777 96 96 GLU CB C 29.435 0.3 1 778 96 96 GLU CG C 36.345 0.3 1 779 96 96 GLU N N 120.053 0.3 1 780 97 97 CYS H H 7.959 0.03 1 781 97 97 CYS HA H 4.816 0.03 1 782 97 97 CYS HB2 H 2.572 0.03 1 783 97 97 CYS HB3 H 2.888 0.03 1 784 97 97 CYS CA C 53.759 0.3 1 785 97 97 CYS CB C 44.030 0.3 1 786 97 97 CYS N N 121.322 0.3 1 787 98 98 GLN H H 8.795 0.03 1 788 98 98 GLN HA H 4.363 0.03 1 789 98 98 GLN HB2 H 1.860 0.03 1 790 98 98 GLN HB3 H 2.191 0.03 1 791 98 98 GLN HG2 H 2.457 0.03 1 792 98 98 GLN HE21 H 7.757 0.03 1 793 98 98 GLN HE22 H 6.948 0.03 1 794 98 98 GLN CA C 55.928 0.3 1 795 98 98 GLN CB C 29.249 0.3 1 796 98 98 GLN CG C 34.331 0.3 1 797 98 98 GLN N N 123.105 0.3 1 798 98 98 GLN NE2 N 113.112 0.3 1 799 99 99 THR H H 8.988 0.03 1 800 99 99 THR HA H 3.989 0.03 1 801 99 99 THR HB H 4.291 0.03 1 802 99 99 THR HG2 H 1.292 0.03 1 803 99 99 THR CA C 66.556 0.3 1 804 99 99 THR CB C 68.942 0.3 1 805 99 99 THR CG2 C 22.773 0.3 1 806 99 99 THR N N 119.299 0.3 1 807 100 100 THR H H 7.637 0.03 1 808 100 100 THR HA H 5.305 0.03 1 809 100 100 THR HB H 3.996 0.03 1 810 100 100 THR HG2 H 1.148 0.03 1 811 100 100 THR CA C 60.235 0.3 1 812 100 100 THR CB C 72.010 0.3 1 813 100 100 THR CG2 C 21.812 0.3 1 814 100 100 THR N N 112.875 0.3 1 815 101 101 ILE H H 8.230 0.03 1 816 101 101 ILE HA H 4.528 0.03 1 817 101 101 ILE HB H 1.242 0.03 1 818 101 101 ILE HG12 H 0.724 0.03 1 819 101 101 ILE HG13 H 0.0049 0.03 1 820 101 101 ILE HG2 H 0.192 0.03 1 821 101 101 ILE HD1 H 0.0480 0.03 1 822 101 101 ILE CA C 59.368 0.3 1 823 101 101 ILE CB C 42.914 0.3 1 824 101 101 ILE CG1 C 26.057 0.3 1 825 101 101 ILE CG2 C 17.691 0.3 1 826 101 101 ILE CD1 C 14.004 0.3 1 827 101 101 ILE N N 117.887 0.3 1 828 102 102 LYS H H 8.252 0.03 1 829 102 102 LYS HA H 5.103 0.03 1 830 102 102 LYS HB2 H 1.630 0.03 1 831 102 102 LYS HG2 H 1.263 0.03 1 832 102 102 LYS HD2 H 1.565 0.03 1 833 102 102 LYS HE2 H 2.948 0.03 1 834 102 102 LYS CA C 55.463 0.3 1 835 102 102 LYS CB C 35.106 0.3 1 836 102 102 LYS CG C 25.004 0.3 1 837 102 102 LYS CD C 29.342 0.3 1 838 102 102 LYS CE C 42.350 0.3 1 839 102 102 LYS N N 123.694 0.3 1 840 103 103 VAL H H 8.688 0.03 1 841 103 103 VAL HA H 4.672 0.03 1 842 103 103 VAL HB H 1.961 0.03 1 843 103 103 VAL HG1 H 0.875 0.03 1 844 103 103 VAL HG2 H 0.580 0.03 1 845 103 103 VAL CA C 60.142 0.3 1 846 103 103 VAL CB C 35.044 0.3 1 847 103 103 VAL CG1 C 21.968 0.3 1 848 103 103 VAL CG2 C 20.697 0.3 1 849 103 103 VAL N N 121.227 0.3 1 850 104 104 SER H H 8.511 0.03 1 851 104 104 SER HA H 6.031 0.03 1 852 104 104 SER HB2 H 3.651 0.03 1 853 104 104 SER HB3 H 3.736 0.03 1 854 104 104 SER CA C 56.982 0.3 1 855 104 104 SER CB C 67.176 0.3 1 856 104 104 SER N N 116.121 0.3 1 857 105 105 LYS H H 8.962 0.03 1 858 105 105 LYS HA H 4.938 0.03 1 859 105 105 LYS HB2 H 1.443 0.03 1 860 105 105 LYS HB3 H 1.480 0.03 1 861 105 105 LYS HG2 H 0.595 0.03 1 862 105 105 LYS HG3 H 0.782 0.03 1 863 105 105 LYS HD2 H 1.084 0.03 1 864 105 105 LYS HD3 H 0.783 0.03 1 865 105 105 LYS HE2 H 2.816 0.03 1 866 105 105 LYS CA C 53.790 0.3 1 867 105 105 LYS CB C 34.331 0.3 1 868 105 105 LYS CG C 23.362 0.3 1 869 105 105 LYS CD C 29.493 0.3 1 870 105 105 LYS CE C 42.030 0.3 1 871 105 105 LYS N N 121.189 0.3 1 872 106 106 PRO HA H 4.751 0.03 1 873 106 106 PRO HB2 H 2.371 0.03 1 874 106 106 PRO HB3 H 1.745 0.03 1 875 106 106 PRO HG2 H 1.939 0.03 1 876 106 106 PRO HD2 H 3.744 0.03 1 877 106 106 PRO HD3 H 3.450 0.03 1 878 106 106 PRO CA C 62.776 0.3 1 879 106 106 PRO CB C 32.379 0.3 1 880 106 106 PRO CG C 27.376 0.3 1 881 106 106 PRO CD C 50.778 0.3 1 882 107 107 CYS H H 8.162 0.03 1 883 107 107 CYS HA H 4.506 0.03 1 884 107 107 CYS HB2 H 3.075 0.03 1 885 107 107 CYS HB3 H 2.978 0.03 1 886 107 107 CYS CA C 55.948 0.3 1 887 107 107 CYS CB C 45.021 0.3 1 888 107 107 CYS N N 117.900 0.3 1 889 108 108 THR H H 8.154 0.03 1 890 108 108 THR HA H 4.521 0.03 1 891 108 108 THR HB H 4.082 0.03 1 892 108 108 THR HG2 H 1.184 0.03 1 893 108 108 THR CA C 59.863 0.3 1 894 108 108 THR CB C 69.965 0.3 1 895 108 108 THR CG2 C 21.695 0.3 1 896 108 108 THR N N 118.432 0.3 1 897 109 109 PRO HA H 4.276 0.03 1 898 109 109 PRO HB2 H 2.169 0.03 1 899 109 109 PRO HB3 H 1.853 0.03 1 900 109 109 PRO HG3 H 1.867 0.03 1 901 109 109 PRO HD2 H 3.655 0.03 1 902 109 109 PRO HD3 H 3.811 0.03 1 903 109 109 PRO CA C 63.217 0.3 1 904 109 109 PRO CB C 32.476 0.3 1 905 109 109 PRO CG C 27.432 0.3 1 906 109 109 PRO CD C 51.305 0.3 1 907 110 110 LYS H H 8.526 0.03 1 908 110 110 LYS N N 122.383 0.3 1 909 112 112 PRO HA H 4.377 0.03 1 910 112 112 PRO HB2 H 2.234 0.03 1 911 112 112 PRO CA C 63.055 0.3 1 912 112 112 PRO CB C 32.286 0.3 1 913 113 113 LYS H H 8.410 0.03 1 914 113 113 LYS HA H 4.521 0.03 1 915 113 113 LYS HB2 H 1.716 0.03 1 916 113 113 LYS HG2 H 1.436 0.03 1 917 113 113 LYS CA C 54.286 0.3 1 918 113 113 LYS CB C 32.719 0.3 1 919 113 113 LYS CG C 24.787 0.3 1 920 113 113 LYS N N 123.462 0.3 1 921 116 116 GLY HA2 H 3.924 0.03 1 922 116 116 GLY CA C 45.486 0.03 1 923 117 117 GLY H H 8.297 0.03 1 924 117 117 GLY HA2 H 3.931 0.03 1 925 117 117 GLY CA C 45.300 0.03 1 926 117 117 GLY N N 108.931 0.3 1 927 118 118 GLU H H 8.402 0.03 1 928 118 118 GLU HA H 4.216 0.03 1 929 118 118 GLU HB2 H 1.918 0.03 1 930 118 118 GLU CA C 56.484 0.3 1 931 118 118 GLU CB C 30.179 0.3 1 932 118 118 GLU N N 120.745 0.3 1 933 119 119 LYS H H 8.410 0.03 1 934 119 119 LYS HA H 4.266 0.03 1 935 119 119 LYS CA C 56.501 0.3 1 936 119 119 LYS N N 123.286 0.3 1 937 120 120 LYS H H 8.358 0.03 1 938 120 120 LYS N N 123.390 0.3 1 939 122 122 GLY H H 8.479 0.03 1 940 122 122 GLY N N 110.664 0.3 1 941 124 124 GLY H H 8.439 0.03 1 942 124 124 GLY N N 110.803 0.3 1 943 126 126 GLU HA H 4.291 0.03 1 944 126 126 GLU CA C 56.765 0.3 1 945 127 127 ASN H H 7.985 0.03 1 946 127 127 ASN CA C 54.830 0.3 1 947 127 127 ASN N N 124.472 0.3 1 stop_ save_