data_16198 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side chain chemical shift assignments of N-terminal domain of Tim23. ; _BMRB_accession_number 16198 _BMRB_flat_file_name bmr16198.str _Entry_type original _Submission_date 2009-03-06 _Accession_date 2009-03-06 _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 Thakur Anushikha . . 2 Balasubramanyam Chittoor . . 3 Silva Patrick D. . 4 Atreya Hanudatta S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 359 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-19 original author . stop_ _Original_release_date 2010-11-19 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H.13C and 15N backbone and side-chain resonance assignments of N-terminal domain of a mitochondrial inner membrane translocase (TIM23) from S. cerevisiae' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thakur Anushikha . . 2 Balasubramanyam Chittoor . . 3 Silva Patrick D. . 4 Atreya Hanudatta S. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Tim23 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tim23 $Tim23 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_Tim23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tim23 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MSWLFGDKTPTDDANAAVGG QDTTKPKELSLKQSLGFEPN INNIISGPGGMHVDTARLHP LAGLDKGVEYLDLEEEQLSS LEGSQGLIPSRGWTDDLCHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 TRP 4 LEU 5 PHE 6 GLY 7 ASP 8 LYS 9 THR 10 PRO 11 THR 12 ASP 13 ASP 14 ALA 15 ASN 16 ALA 17 ALA 18 VAL 19 GLY 20 GLY 21 GLN 22 ASP 23 THR 24 THR 25 LYS 26 PRO 27 LYS 28 GLU 29 LEU 30 SER 31 LEU 32 LYS 33 GLN 34 SER 35 LEU 36 GLY 37 PHE 38 GLU 39 PRO 40 ASN 41 ILE 42 ASN 43 ASN 44 ILE 45 ILE 46 SER 47 GLY 48 PRO 49 GLY 50 GLY 51 MET 52 HIS 53 VAL 54 ASP 55 THR 56 ALA 57 ARG 58 LEU 59 HIS 60 PRO 61 LEU 62 ALA 63 GLY 64 LEU 65 ASP 66 LYS 67 GLY 68 VAL 69 GLU 70 TYR 71 LEU 72 ASP 73 LEU 74 GLU 75 GLU 76 GLU 77 GLN 78 LEU 79 SER 80 SER 81 LEU 82 GLU 83 GLY 84 SER 85 GLN 86 GLY 87 LEU 88 ILE 89 PRO 90 SER 91 ARG 92 GLY 93 TRP 94 THR 95 ASP 96 ASP 97 LEU 98 CYS 99 HIS 100 HIS 101 HIS 102 HIS 103 HIS 104 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ GAA26110 "K7_Mas6p [Saccharomyces cerevisiae Kyokai no. 7]" 95.19 222 97.98 98.99 3.27e-63 EMBL CAA50640 "MAS6 [Saccharomyces cerevisiae]" 95.19 222 98.99 100.00 7.48e-64 EMBL CAA52274 "MIM23 [Saccharomyces cerevisiae]" 95.19 222 98.99 100.00 7.48e-64 EMBL CAA96296 "TIM23 [Saccharomyces cerevisiae]" 95.19 222 98.99 100.00 7.48e-64 EMBL CAY82210 "Tim23p [Saccharomyces cerevisiae EC1118]" 95.19 222 98.99 100.00 7.48e-64 GB AHY77105 "Tim23p [Saccharomyces cerevisiae YJM993]" 95.19 222 98.99 100.00 7.48e-64 GB AJP41342 "Tim23p [Saccharomyces cerevisiae YJM1078]" 95.19 222 98.99 100.00 7.48e-64 GB AJT01777 "Tim23p [Saccharomyces cerevisiae YJM189]" 95.19 222 98.99 100.00 7.48e-64 GB AJT02149 "Tim23p [Saccharomyces cerevisiae YJM193]" 95.19 222 98.99 100.00 7.48e-64 GB AJT02522 "Tim23p [Saccharomyces cerevisiae YJM195]" 95.19 222 97.98 98.99 3.27e-63 REF NP_014414 "protein transporter TIM23 [Saccharomyces cerevisiae S288c]" 95.19 222 98.99 100.00 7.48e-64 SP P32897 "RecName: Full=Mitochondrial import inner membrane translocase subunit TIM23; AltName: Full=Membrane import machinery protein MI" 95.19 222 98.99 100.00 7.48e-64 TPG DAA10558 "TPA: protein transporter TIM23 [Saccharomyces cerevisiae S288c]" 95.19 222 98.99 100.00 7.48e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tim23 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Tim23 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tim23 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M 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 carbon' ppm 50.12 . indirect . . . 1.00 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.00 DSS N 15 nitrogen ppm 118.05 . indirect . . . 1.00 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tim23 _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 SER HA H 4.206 0.02 1 2 2 2 SER HB2 H 3.784 0.02 2 3 2 2 SER HB3 H 3.771 0.02 2 4 2 2 SER C C 174.594 0.1 1 5 2 2 SER CA C 59.204 0.1 1 6 2 2 SER CB C 63.904 0.1 1 7 3 3 TRP H H 7.975 0.02 1 8 3 3 TRP HA H 4.653 0.02 1 9 3 3 TRP HB2 H 3.164 0.02 2 10 3 3 TRP HB3 H 3.159 0.02 2 11 3 3 TRP HD1 H 7.054 0.02 1 12 3 3 TRP HE1 H 10.098 0.02 1 13 3 3 TRP HE3 H 7.409 0.02 1 14 3 3 TRP C C 175.577 0.1 1 15 3 3 TRP CA C 57.504 0.1 1 16 3 3 TRP CB C 29.304 0.1 1 17 3 3 TRP N N 121.799 0.2 1 18 3 3 TRP NE1 N 129.494 0.2 1 19 4 4 LEU H H 8.018 0.02 1 20 4 4 LEU HA H 4.096 0.02 1 21 4 4 LEU HB2 H 1.262 0.02 2 22 4 4 LEU HB3 H 1.243 0.02 2 23 4 4 LEU HD1 H 0.722 0.02 2 24 4 4 LEU HD2 H 0.696 0.02 2 25 4 4 LEU HG H 1.214 0.02 1 26 4 4 LEU C C 176.310 0.1 1 27 4 4 LEU CA C 55.451 0.1 1 28 4 4 LEU CB C 42.860 0.1 1 29 4 4 LEU CD1 C 25.006 0.1 1 30 4 4 LEU CD2 C 24.113 0.1 1 31 4 4 LEU CG C 27.167 0.1 1 32 4 4 LEU N N 124.578 0.2 1 33 5 5 PHE H H 7.729 0.02 1 34 5 5 PHE HA H 4.461 0.02 1 35 5 5 PHE HB2 H 3.103 0.02 2 36 5 5 PHE HB3 H 2.881 0.02 2 37 5 5 PHE C C 175.964 0.1 1 38 5 5 PHE CA C 58.112 0.1 1 39 5 5 PHE CB C 39.480 0.1 1 40 5 5 PHE N N 119.597 0.2 1 41 6 6 GLY H H 8.165 0.02 1 42 6 6 GLY HA2 H 3.887 0.02 2 43 6 6 GLY HA3 H 3.755 0.02 2 44 6 6 GLY C C 173.691 0.1 1 45 6 6 GLY CA C 45.504 0.1 1 46 6 6 GLY N N 110.682 0.2 1 47 7 7 ASP H H 8.184 0.02 1 48 7 7 ASP HA H 4.523 0.02 1 49 7 7 ASP HB2 H 2.622 0.02 2 50 7 7 ASP HB3 H 2.585 0.02 2 51 7 7 ASP C C 176.054 0.1 1 52 7 7 ASP CA C 54.622 0.1 1 53 7 7 ASP CB C 41.412 0.1 1 54 7 7 ASP N N 120.726 0.2 1 55 8 8 LYS H H 8.204 0.02 1 56 8 8 LYS HA H 4.311 0.02 1 57 8 8 LYS HD2 H 1.626 0.02 2 58 8 8 LYS HD3 H 1.717 0.02 2 59 8 8 LYS HE2 H 2.928 0.02 2 60 8 8 LYS HE3 H 2.901 0.02 2 61 8 8 LYS HG2 H 1.390 0.02 2 62 8 8 LYS HG3 H 1.288 0.02 2 63 8 8 LYS C C 176.304 0.1 1 64 8 8 LYS CA C 57.007 0.1 1 65 8 8 LYS CB C 33.017 0.1 1 66 8 8 LYS CD C 29.606 0.1 1 67 8 8 LYS CE C 42.699 0.1 1 68 8 8 LYS CG C 25.294 0.1 1 69 8 8 LYS N N 121.681 0.2 1 70 9 9 THR H H 8.243 0.02 1 71 9 9 THR HA H 5.070 0.02 1 72 9 9 THR CA C 60.500 0.1 1 73 9 9 THR CB C 69.800 0.1 1 74 9 9 THR N N 118.291 0.2 1 75 10 10 PRO HA H 4.397 0.02 1 76 10 10 PRO HB2 H 2.257 0.02 2 77 10 10 PRO HB3 H 2.241 0.02 2 78 10 10 PRO HD2 H 3.701 0.02 2 79 10 10 PRO HD3 H 3.665 0.02 2 80 10 10 PRO HG2 H 1.929 0.02 2 81 10 10 PRO HG3 H 1.903 0.02 2 82 10 10 PRO C C 176.996 0.1 1 83 10 10 PRO CA C 63.733 0.1 1 84 10 10 PRO CB C 32.506 0.1 1 85 10 10 PRO CD C 51.277 0.1 1 86 10 10 PRO CG C 27.593 0.1 1 87 11 11 THR H H 8.124 0.02 1 88 11 11 THR HA H 4.256 0.02 1 89 11 11 THR HB H 4.203 0.02 1 90 11 11 THR HG2 H 1.128 0.02 1 91 11 11 THR C C 174.242 0.1 1 92 11 11 THR CA C 62.007 0.1 1 93 11 11 THR CB C 70.131 0.1 1 94 11 11 THR CG2 C 22.326 0.1 1 95 11 11 THR N N 113.708 0.2 1 96 12 12 ASP H H 8.274 0.02 1 97 12 12 ASP HA H 5.070 0.02 1 98 12 12 ASP N N 122.533 0.2 1 99 13 13 ASP HA H 4.517 0.02 1 100 13 13 ASP HB2 H 2.613 0.02 2 101 13 13 ASP HB3 H 2.569 0.02 2 102 13 13 ASP C C 174.896 0.1 1 103 13 13 ASP CA C 54.907 0.1 1 104 13 13 ASP CB C 41.525 0.1 1 105 14 14 ALA H H 8.289 0.02 1 106 14 14 ALA HA H 4.200 0.02 1 107 14 14 ALA HB H 1.351 0.02 1 108 14 14 ALA C C 177.969 0.1 1 109 14 14 ALA CA C 53.731 0.1 1 110 14 14 ALA CB C 19.244 0.1 1 111 14 14 ALA N N 124.272 0.2 1 112 15 15 ASN H H 8.275 0.02 1 113 15 15 ASN HA H 4.612 0.02 1 114 15 15 ASN HB2 H 2.780 0.02 2 115 15 15 ASN HB3 H 2.702 0.02 2 116 15 15 ASN C C 175.088 0.1 1 117 15 15 ASN CA C 53.813 0.1 1 118 15 15 ASN CB C 39.120 0.1 1 119 15 15 ASN N N 116.629 0.2 1 120 16 16 ALA H H 7.957 0.02 1 121 16 16 ALA HA H 4.200 0.02 1 122 16 16 ALA HB H 1.327 0.02 1 123 16 16 ALA C C 177.387 0.1 1 124 16 16 ALA CA C 53.104 0.1 1 125 16 16 ALA CB C 19.404 0.1 1 126 16 16 ALA N N 123.821 0.2 1 127 17 17 ALA H H 8.136 0.02 1 128 17 17 ALA HA H 4.304 0.02 1 129 17 17 ALA HB H 1.328 0.02 1 130 17 17 ALA C C 177.786 0.1 1 131 17 17 ALA CA C 52.804 0.1 1 132 17 17 ALA CB C 19.304 0.1 1 133 17 17 ALA N N 122.740 0.2 1 134 18 18 VAL H H 7.972 0.02 1 135 18 18 VAL HA H 4.087 0.02 1 136 18 18 VAL HB H 2.032 0.02 1 137 18 18 VAL HG1 H 0.912 0.02 2 138 18 18 VAL HG2 H 0.865 0.02 2 139 18 18 VAL C C 176.721 0.1 1 140 18 18 VAL CA C 62.604 0.1 1 141 18 18 VAL CB C 32.904 0.1 1 142 18 18 VAL CG1 C 21.069 0.1 1 143 18 18 VAL CG2 C 20.722 0.1 1 144 18 18 VAL N N 118.838 0.2 1 145 19 19 GLY H H 8.418 0.02 1 146 19 19 GLY HA2 H 3.882 0.02 2 147 19 19 GLY HA3 H 3.862 0.02 2 148 19 19 GLY C C 173.661 0.1 1 149 19 19 GLY CA C 45.604 0.1 1 150 19 19 GLY N N 112.146 0.2 1 151 20 20 GLY H H 7.973 0.02 1 152 20 20 GLY HA2 H 3.933 0.02 2 153 20 20 GLY HA3 H 3.890 0.02 2 154 20 20 GLY C C 176.186 0.1 1 155 20 20 GLY CA C 45.606 0.1 1 156 20 20 GLY N N 121.316 0.2 1 157 21 21 GLN H H 8.299 0.02 1 158 21 21 GLN HA H 4.305 0.02 1 159 21 21 GLN HB2 H 1.981 0.02 2 160 21 21 GLN HB3 H 1.942 0.02 2 161 21 21 GLN HG2 H 2.391 0.02 2 162 21 21 GLN HG3 H 2.308 0.02 2 163 21 21 GLN C C 175.602 0.1 1 164 21 21 GLN CA C 56.233 0.1 1 165 21 21 GLN CB C 29.725 0.1 1 166 21 21 GLN CG C 34.355 0.1 1 167 21 21 GLN N N 119.629 0.2 1 168 22 22 ASP H H 8.469 0.02 1 169 22 22 ASP HA H 4.634 0.02 1 170 22 22 ASP HB2 H 2.673 0.02 2 171 22 22 ASP HB3 H 2.658 0.02 2 172 22 22 ASP C C 176.654 0.1 1 173 22 22 ASP CA C 54.611 0.1 1 174 22 22 ASP CB C 41.307 0.1 1 175 22 22 ASP N N 121.732 0.2 1 176 23 23 THR H H 8.204 0.02 1 177 23 23 THR HA H 4.311 0.02 1 178 23 23 THR HB H 4.279 0.02 1 179 23 23 THR HG2 H 1.161 0.02 1 180 23 23 THR C C 174.881 0.1 1 181 23 23 THR CA C 62.299 0.1 1 182 23 23 THR CB C 69.707 0.1 1 183 23 23 THR CG2 C 21.943 0.1 1 184 23 23 THR N N 114.558 0.2 1 185 24 24 THR H H 8.233 0.02 1 186 24 24 THR HA H 4.236 0.02 1 187 24 24 THR HB H 4.184 0.02 1 188 24 24 THR HG2 H 1.137 0.02 1 189 24 24 THR C C 174.245 0.1 1 190 24 24 THR CA C 62.615 0.1 1 191 24 24 THR CB C 69.925 0.1 1 192 24 24 THR CG2 C 21.914 0.1 1 193 24 24 THR N N 116.124 0.2 1 194 25 25 LYS H H 8.132 0.02 1 195 25 25 LYS HA H 5.070 0.02 1 196 25 25 LYS CA C 54.500 0.1 1 197 25 25 LYS CB C 32.700 0.1 1 198 25 25 LYS N N 124.914 0.2 1 199 26 26 PRO HA H 4.369 0.02 1 200 26 26 PRO HB2 H 2.247 0.02 2 201 26 26 PRO HB3 H 2.231 0.02 2 202 26 26 PRO HD2 H 3.871 0.02 2 203 26 26 PRO HD3 H 3.854 0.02 2 204 26 26 PRO HG2 H 1.940 0.02 2 205 26 26 PRO HG3 H 1.912 0.02 2 206 26 26 PRO C C 176.965 0.1 1 207 26 26 PRO CA C 63.526 0.1 1 208 26 26 PRO CB C 32.549 0.1 1 209 26 26 PRO CD C 51.612 0.1 1 210 26 26 PRO CG C 28.181 0.1 1 211 27 27 LYS H H 8.430 0.02 1 212 27 27 LYS HA H 4.197 0.02 1 213 27 27 LYS HB2 H 1.840 0.02 2 214 27 27 LYS HB3 H 1.811 0.02 2 215 27 27 LYS HD2 H 1.688 0.02 2 216 27 27 LYS HD3 H 1.671 0.02 2 217 27 27 LYS HE2 H 2.960 0.02 2 218 27 27 LYS HE3 H 2.937 0.02 2 219 27 27 LYS HG2 H 1.408 0.02 2 220 27 27 LYS HG3 H 1.379 0.02 2 221 27 27 LYS C C 176.725 0.1 1 222 27 27 LYS CA C 57.020 0.1 1 223 27 27 LYS CB C 33.109 0.1 1 224 27 27 LYS CD C 29.455 0.1 1 225 27 27 LYS CE C 42.596 0.1 1 226 27 27 LYS CG C 25.139 0.1 1 227 27 27 LYS N N 121.973 0.2 1 228 28 28 GLU H H 8.453 0.02 1 229 28 28 GLU HA H 4.257 0.02 1 230 28 28 GLU HB2 H 1.973 0.02 2 231 28 28 GLU HB3 H 1.957 0.02 2 232 28 28 GLU HG2 H 2.259 0.02 2 233 28 28 GLU HG3 H 2.198 0.02 2 234 28 28 GLU C C 176.366 0.1 1 235 28 28 GLU CA C 57.124 0.1 1 236 28 28 GLU CB C 30.124 0.1 1 237 28 28 GLU CG C 36.640 0.1 1 238 28 28 GLU N N 121.629 0.2 1 239 29 29 LEU H H 8.228 0.02 1 240 29 29 LEU HA H 4.306 0.02 1 241 29 29 LEU HB2 H 1.518 0.02 2 242 29 29 LEU HB3 H 1.557 0.02 2 243 29 29 LEU HD1 H 0.841 0.02 2 244 29 29 LEU HD2 H 0.785 0.02 2 245 29 29 LEU HG H 1.608 0.02 1 246 29 29 LEU C C 177.310 0.1 1 247 29 29 LEU CA C 55.704 0.1 1 248 29 29 LEU CB C 42.704 0.1 1 249 29 29 LEU CD1 C 25.309 0.1 1 250 29 29 LEU CD2 C 24.050 0.1 1 251 29 29 LEU CG C 27.513 0.1 1 252 29 29 LEU N N 123.122 0.2 1 253 30 30 SER H H 8.260 0.02 1 254 30 30 SER HA H 4.405 0.02 1 255 30 30 SER HB2 H 3.819 0.02 2 256 30 30 SER HB3 H 3.766 0.02 2 257 30 30 SER C C 174.445 0.1 1 258 30 30 SER CA C 58.710 0.1 1 259 30 30 SER CB C 63.905 0.1 1 260 30 30 SER N N 116.490 0.2 1 261 31 31 LEU H H 8.262 0.02 1 262 31 31 LEU HA H 4.496 0.02 1 263 31 31 LEU HB2 H 1.610 0.02 2 264 31 31 LEU HB3 H 1.591 0.02 2 265 31 31 LEU HD1 H 0.867 0.02 2 266 31 31 LEU HD2 H 0.836 0.02 2 267 31 31 LEU HG H 1.641 0.02 1 268 31 31 LEU C C 177.429 0.1 1 269 31 31 LEU CA C 55.747 0.1 1 270 31 31 LEU CB C 42.523 0.1 1 271 31 31 LEU CD1 C 25.280 0.1 1 272 31 31 LEU CD2 C 24.286 0.1 1 273 31 31 LEU CG C 27.441 0.1 1 274 31 31 LEU N N 123.772 0.2 1 275 32 32 LYS H H 8.196 0.02 1 276 32 32 LYS HA H 4.212 0.02 1 277 32 32 LYS HB2 H 1.666 0.02 2 278 32 32 LYS HB3 H 1.717 0.02 2 279 32 32 LYS HD2 H 1.486 0.02 2 280 32 32 LYS HD3 H 1.428 0.02 2 281 32 32 LYS HE2 H 2.894 0.02 2 282 32 32 LYS HE3 H 2.946 0.02 2 283 32 32 LYS HG2 H 1.177 0.02 2 284 32 32 LYS HG3 H 1.145 0.02 2 285 32 32 LYS C C 176.322 0.1 1 286 32 32 LYS CA C 56.936 0.1 1 287 32 32 LYS CB C 33.122 0.1 1 288 32 32 LYS CD C 29.392 0.1 1 289 32 32 LYS CE C 42.535 0.1 1 290 32 32 LYS CG C 25.097 0.1 1 291 32 32 LYS N N 121.360 0.2 1 292 33 33 GLN H H 8.263 0.02 1 293 33 33 GLN HA H 4.306 0.02 1 294 33 33 GLN HB2 H 2.030 0.02 2 295 33 33 GLN HB3 H 1.993 0.02 2 296 33 33 GLN HG2 H 2.332 0.02 2 297 33 33 GLN HG3 H 2.286 0.02 2 298 33 33 GLN C C 175.994 0.1 1 299 33 33 GLN CA C 56.623 0.1 1 300 33 33 GLN CB C 29.823 0.1 1 301 33 33 GLN CG C 34.401 0.1 1 302 33 33 GLN N N 121.210 0.2 1 303 34 34 SER H H 8.313 0.02 1 304 34 34 SER HA H 4.380 0.02 1 305 34 34 SER HB2 H 3.871 0.02 2 306 34 34 SER HB3 H 3.828 0.02 2 307 34 34 SER C C 174.594 0.1 1 308 34 34 SER CA C 58.804 0.1 1 309 34 34 SER CB C 63.904 0.1 1 310 34 34 SER N N 116.969 0.2 1 311 35 35 LEU H H 8.198 0.02 1 312 35 35 LEU HA H 3.936 0.02 1 313 35 35 LEU HB2 H 1.591 0.02 2 314 35 35 LEU HB3 H 1.529 0.02 2 315 35 35 LEU HD1 H 0.852 0.02 2 316 35 35 LEU HD2 H 0.813 0.02 2 317 35 35 LEU HG H 1.496 0.02 1 318 35 35 LEU C C 177.595 0.1 1 319 35 35 LEU CA C 55.823 0.1 1 320 35 35 LEU CB C 42.414 0.1 1 321 35 35 LEU CD1 C 25.497 0.1 1 322 35 35 LEU CD2 C 23.868 0.1 1 323 35 35 LEU CG C 27.419 0.1 1 324 35 35 LEU N N 124.142 0.2 1 325 36 36 GLY H H 8.276 0.02 1 326 36 36 GLY HA2 H 3.912 0.02 2 327 36 36 GLY HA3 H 3.775 0.02 2 328 36 36 GLY C C 173.403 0.1 1 329 36 36 GLY CA C 45.511 0.1 1 330 36 36 GLY N N 108.704 0.2 1 331 37 37 PHE H H 7.918 0.02 1 332 37 37 PHE HA H 4.507 0.02 1 333 37 37 PHE HB2 H 3.032 0.02 2 334 37 37 PHE HB3 H 2.983 0.02 2 335 37 37 PHE HD1 H 7.069 0.02 1 336 37 37 PHE HD2 H 7.069 0.02 1 337 37 37 PHE C C 176.450 0.1 1 338 37 37 PHE CA C 57.631 0.1 1 339 37 37 PHE CB C 40.029 0.1 1 340 37 37 PHE N N 119.452 0.2 1 341 38 38 GLU H H 8.289 0.02 1 342 38 38 GLU CA C 54.300 0.1 1 343 38 38 GLU CB C 30.300 0.1 1 344 38 38 GLU N N 124.608 0.2 1 345 39 39 PRO HA H 4.318 0.02 1 346 39 39 PRO HB2 H 2.242 0.02 2 347 39 39 PRO HB3 H 2.209 0.02 2 348 39 39 PRO HG2 H 1.912 0.02 2 349 39 39 PRO HG3 H 1.889 0.02 2 350 39 39 PRO C C 176.436 0.1 1 351 39 39 PRO CA C 63.623 0.1 1 352 39 39 PRO CB C 32.408 0.1 1 353 39 39 PRO CD C 51.345 0.1 1 354 39 39 PRO CG C 28.059 0.1 1 355 40 40 ASN H H 8.532 0.02 1 356 40 40 ASN HA H 4.648 0.02 1 357 40 40 ASN HB2 H 2.786 0.02 2 358 40 40 ASN HB3 H 2.762 0.02 2 359 40 40 ASN C C 175.329 0.1 1 360 40 40 ASN CA C 53.521 0.1 1 361 40 40 ASN CB C 39.006 0.1 1 362 40 40 ASN N N 118.535 0.2 1 363 41 41 ILE H H 8.033 0.02 1 364 41 41 ILE HA H 4.255 0.02 1 365 41 41 ILE HB H 1.669 0.02 1 366 41 41 ILE HD1 H 0.774 0.02 1 367 41 41 ILE HG12 H 1.546 0.02 2 368 41 41 ILE HG13 H 1.496 0.02 2 369 41 41 ILE HG2 H 0.841 0.02 1 370 41 41 ILE C C 175.772 0.1 1 371 41 41 ILE CA C 61.945 0.1 1 372 41 41 ILE CB C 38.816 0.1 1 373 41 41 ILE CD1 C 13.894 0.1 1 374 41 41 ILE CG1 C 28.238 0.1 1 375 41 41 ILE CG2 C 18.436 0.1 1 376 41 41 ILE N N 120.635 0.2 1 377 42 42 ASN H H 8.393 0.02 1 378 42 42 ASN HA H 4.639 0.02 1 379 42 42 ASN HB2 H 2.760 0.02 2 380 42 42 ASN HB3 H 2.722 0.02 2 381 42 42 ASN C C 174.707 0.1 1 382 42 42 ASN CA C 53.908 0.1 1 383 42 42 ASN CB C 39.007 0.1 1 384 42 42 ASN N N 121.019 0.2 1 385 43 43 ASN H H 8.242 0.02 1 386 43 43 ASN HA H 4.643 0.02 1 387 43 43 ASN HB2 H 2.711 0.02 2 388 43 43 ASN HB3 H 2.680 0.02 2 389 43 43 ASN C C 174.715 0.1 1 390 43 43 ASN CA C 53.808 0.1 1 391 43 43 ASN CB C 38.982 0.1 1 392 43 43 ASN N N 118.926 0.2 1 393 44 44 ILE H H 7.962 0.02 1 394 44 44 ILE HA H 4.273 0.02 1 395 44 44 ILE HB H 1.772 0.02 1 396 44 44 ILE HD1 H 0.759 0.02 1 397 44 44 ILE HG12 H 1.605 0.02 2 398 44 44 ILE HG13 H 1.557 0.02 2 399 44 44 ILE HG2 H 0.867 0.02 1 400 44 44 ILE C C 176.091 0.1 1 401 44 44 ILE CA C 61.953 0.1 1 402 44 44 ILE CB C 38.830 0.1 1 403 44 44 ILE CD1 C 13.686 0.1 1 404 44 44 ILE CG1 C 27.773 0.1 1 405 44 44 ILE CG2 C 18.322 0.1 1 406 44 44 ILE N N 120.747 0.2 1 407 45 45 ILE H H 8.192 0.02 1 408 45 45 ILE HA H 4.531 0.02 1 409 45 45 ILE HB H 1.811 0.02 1 410 45 45 ILE HD1 H 0.801 0.02 1 411 45 45 ILE HG2 H 0.839 0.02 1 412 45 45 ILE C C 175.941 0.1 1 413 45 45 ILE CA C 61.521 0.1 1 414 45 45 ILE CB C 38.809 0.1 1 415 45 45 ILE CD1 C 13.042 0.1 1 416 45 45 ILE CG2 C 17.836 0.1 1 417 45 45 ILE N N 124.444 0.2 1 418 46 46 SER H H 8.293 0.02 1 419 46 46 SER HA H 4.465 0.02 1 420 46 46 SER HB2 H 3.751 0.02 2 421 46 46 SER HB3 H 3.791 0.02 2 422 46 46 SER C C 174.332 0.1 1 423 46 46 SER CA C 58.504 0.1 1 424 46 46 SER CB C 64.404 0.1 1 425 46 46 SER N N 119.581 0.2 1 426 47 47 GLY H H 8.171 0.02 1 427 47 47 GLY CA C 45.000 0.1 1 428 47 47 GLY N N 110.717 0.2 1 429 48 48 PRO HA H 4.408 0.02 1 430 48 48 PRO HB2 H 2.235 0.02 2 431 48 48 PRO HB3 H 2.211 0.02 2 432 48 48 PRO HD2 H 3.600 0.02 2 433 48 48 PRO HD3 H 3.568 0.02 2 434 48 48 PRO HG2 H 1.947 0.02 2 435 48 48 PRO HG3 H 1.928 0.02 2 436 48 48 PRO C C 177.787 0.1 1 437 48 48 PRO CA C 64.029 0.1 1 438 48 48 PRO CB C 32.318 0.1 1 439 48 48 PRO CD C 49.976 0.1 1 440 48 48 PRO CG C 27.208 0.1 1 441 49 49 GLY H H 8.577 0.02 1 442 49 49 GLY HA2 H 3.934 0.02 2 443 49 49 GLY HA3 H 3.896 0.02 2 444 49 49 GLY C C 174.638 0.1 1 445 49 49 GLY CA C 45.705 0.1 1 446 49 49 GLY N N 109.412 0.2 1 447 50 50 GLY H H 8.179 0.02 1 448 50 50 GLY HA2 H 3.922 0.02 2 449 50 50 GLY HA3 H 3.879 0.02 2 450 50 50 GLY C C 173.924 0.1 1 451 50 50 GLY CA C 45.505 0.1 1 452 50 50 GLY N N 108.302 0.2 1 453 51 51 MET H H 8.112 0.02 1 454 51 51 MET HA H 4.368 0.02 1 455 51 51 MET HB2 H 2.287 0.02 2 456 51 51 MET HB3 H 2.253 0.02 2 457 51 51 MET HE H 1.910 0.02 1 458 51 51 MET HG2 H 2.506 0.02 2 459 51 51 MET HG3 H 2.458 0.02 2 460 51 51 MET C C 175.741 0.1 1 461 51 51 MET CA C 55.804 0.1 1 462 51 51 MET CB C 33.304 0.1 1 463 51 51 MET CG C 32.511 0.1 1 464 51 51 MET N N 119.430 0.2 1 465 52 52 HIS H H 8.472 0.02 1 466 52 52 HIS HA H 4.634 0.02 1 467 52 52 HIS HB2 H 3.107 0.02 2 468 52 52 HIS HB3 H 3.074 0.02 2 469 52 52 HIS C C 174.570 0.1 1 470 52 52 HIS CA C 56.204 0.1 1 471 52 52 HIS CB C 30.204 0.1 1 472 52 52 HIS N N 121.514 0.2 1 473 53 53 VAL H H 8.078 0.02 1 474 53 53 VAL HA H 4.070 0.02 1 475 53 53 VAL HG1 H 0.851 0.02 2 476 53 53 VAL HG2 H 0.815 0.02 2 477 53 53 VAL C C 175.350 0.1 1 478 53 53 VAL CA C 62.420 0.1 1 479 53 53 VAL CB C 33.208 0.1 1 480 53 53 VAL CG1 C 21.011 0.1 1 481 53 53 VAL CG2 C 20.242 0.1 1 482 53 53 VAL N N 121.899 0.2 1 483 54 54 ASP H H 8.505 0.02 1 484 54 54 ASP HA H 4.633 0.02 1 485 54 54 ASP HB2 H 2.676 0.02 2 486 54 54 ASP HB3 H 2.643 0.02 2 487 54 54 ASP C C 176.652 0.1 1 488 54 54 ASP CA C 54.407 0.1 1 489 54 54 ASP CB C 41.419 0.1 1 490 54 54 ASP N N 124.470 0.2 1 491 55 55 THR H H 8.139 0.02 1 492 55 55 THR HA H 4.197 0.02 1 493 55 55 THR HB H 4.179 0.02 1 494 55 55 THR HG2 H 1.148 0.02 1 495 55 55 THR C C 174.748 0.1 1 496 55 55 THR CA C 62.913 0.1 1 497 55 55 THR CB C 69.604 0.1 1 498 55 55 THR CG2 C 22.259 0.1 1 499 55 55 THR N N 115.346 0.2 1 500 56 56 ALA H H 8.275 0.02 1 501 56 56 ALA HA H 4.205 0.02 1 502 56 56 ALA HB H 1.330 0.02 1 503 56 56 ALA C C 177.819 0.1 1 504 56 56 ALA CA C 53.541 0.1 1 505 56 56 ALA CB C 19.331 0.1 1 506 56 56 ALA N N 125.570 0.2 1 507 57 57 ARG H H 7.976 0.02 1 508 57 57 ARG HA H 4.211 0.02 1 509 57 57 ARG HB2 H 1.746 0.02 2 510 57 57 ARG HB3 H 1.691 0.02 2 511 57 57 ARG HD2 H 3.126 0.02 2 512 57 57 ARG HD3 H 3.093 0.02 2 513 57 57 ARG HG2 H 1.598 0.02 2 514 57 57 ARG HG3 H 1.581 0.02 2 515 57 57 ARG C C 175.968 0.1 1 516 57 57 ARG CA C 56.338 0.1 1 517 57 57 ARG CB C 30.787 0.1 1 518 57 57 ARG CD C 43.851 0.1 1 519 57 57 ARG CG C 27.981 0.1 1 520 57 57 ARG N N 118.509 0.2 1 521 58 58 LEU H H 8.012 0.02 1 522 58 58 LEU HA H 4.192 0.02 1 523 58 58 LEU HB2 H 1.471 0.02 2 524 58 58 LEU HB3 H 1.435 0.02 2 525 58 58 LEU HD1 H 0.821 0.02 2 526 58 58 LEU HD2 H 0.760 0.02 2 527 58 58 LEU HG H 1.410 0.02 1 528 58 58 LEU C C 176.536 0.1 1 529 58 58 LEU CA C 55.526 0.1 1 530 58 58 LEU CB C 42.618 0.1 1 531 58 58 LEU CD1 C 25.356 0.1 1 532 58 58 LEU CD2 C 23.801 0.1 1 533 58 58 LEU CG C 27.339 0.1 1 534 58 58 LEU N N 121.321 0.2 1 535 59 59 HIS H H 8.219 0.02 1 536 59 59 HIS CA C 54.000 0.1 1 537 59 59 HIS CB C 29.900 0.1 1 538 59 59 HIS N N 119.793 0.2 1 539 60 60 PRO HA H 4.323 0.02 1 540 60 60 PRO HB2 H 2.246 0.02 2 541 60 60 PRO HB3 H 2.232 0.02 2 542 60 60 PRO HD2 H 3.565 0.02 2 543 60 60 PRO HD3 H 3.514 0.02 2 544 60 60 PRO HG2 H 1.898 0.02 2 545 60 60 PRO HG3 H 1.870 0.02 2 546 60 60 PRO C C 176.924 0.1 1 547 60 60 PRO CA C 63.804 0.1 1 548 60 60 PRO CB C 32.504 0.1 1 549 60 60 PRO CD C 50.818 0.1 1 550 60 60 PRO CG C 27.371 0.1 1 551 61 61 LEU H H 8.563 0.02 1 552 61 61 LEU HA H 4.332 0.02 1 553 61 61 LEU HB2 H 1.801 0.02 2 554 61 61 LEU HB3 H 1.623 0.02 2 555 61 61 LEU HD1 H 0.855 0.02 2 556 61 61 LEU HD2 H 0.813 0.02 2 557 61 61 LEU HG H 1.593 0.02 1 558 61 61 LEU C C 177.060 0.1 1 559 61 61 LEU CA C 55.419 0.1 1 560 61 61 LEU CB C 42.430 0.1 1 561 61 61 LEU CD1 C 25.466 0.1 1 562 61 61 LEU CD2 C 23.852 0.1 1 563 61 61 LEU CG C 27.512 0.1 1 564 61 61 LEU N N 121.820 0.2 1 565 62 62 ALA H H 8.192 0.02 1 566 62 62 ALA HA H 4.239 0.02 1 567 62 62 ALA HB H 1.340 0.02 1 568 62 62 ALA C C 177.914 0.1 1 569 62 62 ALA CA C 52.928 0.1 1 570 62 62 ALA CB C 19.622 0.1 1 571 62 62 ALA N N 124.498 0.2 1 572 63 63 GLY H H 8.329 0.02 1 573 63 63 GLY HA2 H 3.912 0.02 2 574 63 63 GLY HA3 H 3.851 0.02 2 575 63 63 GLY C C 173.554 0.1 1 576 63 63 GLY CA C 45.607 0.1 1 577 63 63 GLY N N 107.901 0.2 1 578 64 64 LEU H H 8.015 0.02 1 579 64 64 LEU HA H 4.289 0.02 1 580 64 64 LEU HB2 H 1.575 0.02 2 581 64 64 LEU HB3 H 1.535 0.02 2 582 64 64 LEU HD1 H 0.834 0.02 2 583 64 64 LEU HD2 H 0.794 0.02 2 584 64 64 LEU HG H 1.508 0.02 1 585 64 64 LEU C C 177.014 0.1 1 586 64 64 LEU CA C 55.623 0.1 1 587 64 64 LEU CB C 42.535 0.1 1 588 64 64 LEU CD1 C 25.524 0.1 1 589 64 64 LEU CD2 C 23.955 0.1 1 590 64 64 LEU CG C 27.464 0.1 1 591 64 64 LEU N N 120.914 0.2 1 592 65 65 ASP H H 8.356 0.02 1 593 65 65 ASP HA H 4.604 0.02 1 594 65 65 ASP HB2 H 2.599 0.02 2 595 65 65 ASP HB3 H 2.565 0.02 2 596 65 65 ASP C C 176.022 0.1 1 597 65 65 ASP CA C 54.521 0.1 1 598 65 65 ASP CB C 41.319 0.1 1 599 65 65 ASP N N 120.595 0.2 1 600 66 66 LYS H H 8.260 0.02 1 601 66 66 LYS HA H 4.209 0.02 1 602 66 66 LYS HB2 H 1.803 0.02 2 603 66 66 LYS HB3 H 1.778 0.02 2 604 66 66 LYS HD2 H 1.658 0.02 2 605 66 66 LYS HD3 H 1.623 0.02 2 606 66 66 LYS HE2 H 2.903 0.02 2 607 66 66 LYS HE3 H 2.888 0.02 2 608 66 66 LYS HG2 H 1.387 0.02 2 609 66 66 LYS HG3 H 1.362 0.02 2 610 66 66 LYS C C 176.872 0.1 1 611 66 66 LYS CA C 56.220 0.1 1 612 66 66 LYS CB C 33.222 0.1 1 613 66 66 LYS CD C 29.134 0.1 1 614 66 66 LYS CE C 42.553 0.1 1 615 66 66 LYS CG C 24.923 0.1 1 616 66 66 LYS N N 120.867 0.2 1 617 67 67 GLY H H 8.429 0.02 1 618 67 67 GLY HA2 H 3.941 0.02 2 619 67 67 GLY HA3 H 3.904 0.02 2 620 67 67 GLY C C 174.058 0.1 1 621 67 67 GLY CA C 45.607 0.1 1 622 67 67 GLY N N 109.489 0.2 1 623 68 68 VAL H H 7.879 0.02 1 624 68 68 VAL HA H 4.037 0.02 1 625 68 68 VAL HB H 2.006 0.02 1 626 68 68 VAL HG1 H 0.822 0.02 2 627 68 68 VAL HG2 H 0.806 0.02 2 628 68 68 VAL C C 175.852 0.1 1 629 68 68 VAL CA C 62.647 0.1 1 630 68 68 VAL CB C 32.955 0.1 1 631 68 68 VAL CG1 C 20.704 0.1 1 632 68 68 VAL CG2 C 20.223 0.1 1 633 68 68 VAL N N 118.513 0.2 1 634 69 69 GLU H H 8.495 0.02 1 635 69 69 GLU HA H 4.207 0.02 1 636 69 69 GLU HB2 H 1.947 0.02 2 637 69 69 GLU HB3 H 1.894 0.02 2 638 69 69 GLU HG2 H 2.094 0.02 2 639 69 69 GLU HG3 H 2.062 0.02 2 640 69 69 GLU C C 175.810 0.1 1 641 69 69 GLU CA C 57.026 0.1 1 642 69 69 GLU CB C 30.521 0.1 1 643 69 69 GLU CG C 36.640 0.1 1 644 69 69 GLU N N 123.670 0.2 1 645 70 70 TYR H H 8.096 0.02 1 646 70 70 TYR HA H 4.505 0.02 1 647 70 70 TYR HB2 H 2.988 0.02 2 648 70 70 TYR HB3 H 2.894 0.02 2 649 70 70 TYR HD1 H 6.954 0.02 1 650 70 70 TYR HD2 H 6.954 0.02 1 651 70 70 TYR C C 175.233 0.1 1 652 70 70 TYR CA C 58.207 0.1 1 653 70 70 TYR CB C 39.005 0.1 1 654 70 70 TYR N N 120.788 0.2 1 655 71 71 LEU H H 8.012 0.02 1 656 71 71 LEU HA H 4.276 0.02 1 657 71 71 LEU HB2 H 1.715 0.02 2 658 71 71 LEU HB3 H 1.657 0.02 2 659 71 71 LEU HD1 H 0.814 0.02 2 660 71 71 LEU HD2 H 0.781 0.02 2 661 71 71 LEU HG H 1.648 0.02 1 662 71 71 LEU C C 176.633 0.1 1 663 71 71 LEU CA C 55.445 0.1 1 664 71 71 LEU CB C 43.128 0.1 1 665 71 71 LEU CD1 C 25.193 0.1 1 666 71 71 LEU CD2 C 24.113 0.1 1 667 71 71 LEU CG C 27.311 0.1 1 668 71 71 LEU N N 123.730 0.2 1 669 72 72 ASP H H 8.229 0.02 1 670 72 72 ASP HA H 4.516 0.02 1 671 72 72 ASP HB2 H 2.635 0.02 2 672 72 72 ASP HB3 H 2.565 0.02 2 673 72 72 ASP C C 175.891 0.1 1 674 72 72 ASP CA C 54.212 0.1 1 675 72 72 ASP CB C 41.318 0.1 1 676 72 72 ASP N N 121.001 0.2 1 677 73 73 LEU H H 8.056 0.02 1 678 73 73 LEU HA H 4.262 0.02 1 679 73 73 LEU HB2 H 1.574 0.02 2 680 73 73 LEU HB3 H 1.529 0.02 2 681 73 73 LEU HD2 H 0.812 0.02 1 682 73 73 LEU HG H 1.500 0.02 1 683 73 73 LEU C C 177.436 0.1 1 684 73 73 LEU CA C 55.737 0.1 1 685 73 73 LEU CB C 42.816 0.1 1 686 73 73 LEU CD1 C 25.575 0.1 1 687 73 73 LEU CD2 C 23.935 0.1 1 688 73 73 LEU CG C 27.455 0.1 1 689 73 73 LEU N N 122.407 0.2 1 690 74 74 GLU H H 8.371 0.02 1 691 74 74 GLU HA H 4.195 0.02 1 692 74 74 GLU HB2 H 1.933 0.02 2 693 74 74 GLU HB3 H 1.898 0.02 2 694 74 74 GLU HG2 H 2.288 0.02 2 695 74 74 GLU HG3 H 2.256 0.02 2 696 74 74 GLU C C 176.827 0.1 1 697 74 74 GLU CA C 57.322 0.1 1 698 74 74 GLU CB C 30.332 0.1 1 699 74 74 GLU CG C 36.911 0.1 1 700 74 74 GLU N N 121.129 0.2 1 701 75 75 GLU H H 8.342 0.02 1 702 75 75 GLU HA H 4.405 0.02 1 703 75 75 GLU HB2 H 1.940 0.02 2 704 75 75 GLU HB3 H 1.901 0.02 2 705 75 75 GLU HG2 H 2.284 0.02 2 706 75 75 GLU HG3 H 2.256 0.02 2 707 75 75 GLU C C 176.949 0.1 1 708 75 75 GLU CA C 57.439 0.1 1 709 75 75 GLU CB C 30.471 0.1 1 710 75 75 GLU CG C 36.962 0.1 1 711 75 75 GLU N N 121.401 0.2 1 712 76 76 GLU H H 8.425 0.02 1 713 76 76 GLU HA H 4.107 0.02 1 714 76 76 GLU HB2 H 1.952 0.02 2 715 76 76 GLU HB3 H 1.892 0.02 2 716 76 76 GLU HG2 H 2.246 0.02 2 717 76 76 GLU HG3 H 2.179 0.02 2 718 76 76 GLU C C 176.812 0.1 1 719 76 76 GLU CA C 57.509 0.1 1 720 76 76 GLU CB C 30.330 0.1 1 721 76 76 GLU N N 121.473 0.2 1 722 77 77 GLN H H 8.303 0.02 1 723 77 77 GLN HA H 4.211 0.02 1 724 77 77 GLN HB2 H 2.053 0.02 2 725 77 77 GLN HB3 H 1.989 0.02 2 726 77 77 GLN HG2 H 2.338 0.02 2 727 77 77 GLN HG3 H 2.279 0.02 2 728 77 77 GLN C C 176.332 0.1 1 729 77 77 GLN CA C 56.336 0.1 1 730 77 77 GLN CB C 29.421 0.1 1 731 77 77 GLN CG C 34.346 0.1 1 732 77 77 GLN N N 120.701 0.2 1 733 78 78 LEU H H 8.208 0.02 1 734 78 78 LEU HA H 4.292 0.02 1 735 78 78 LEU HB2 H 1.580 0.02 2 736 78 78 LEU HB3 H 1.386 0.02 2 737 78 78 LEU HD1 H 0.836 0.02 2 738 78 78 LEU HD2 H 0.799 0.02 2 739 78 78 LEU HG H 1.346 0.02 1 740 78 78 LEU C C 177.731 0.1 1 741 78 78 LEU CA C 56.108 0.1 1 742 78 78 LEU CB C 42.387 0.1 1 743 78 78 LEU CD1 C 25.626 0.1 1 744 78 78 LEU CD2 C 24.066 0.1 1 745 78 78 LEU CG C 27.466 0.1 1 746 78 78 LEU N N 122.744 0.2 1 747 79 79 SER H H 8.278 0.02 1 748 79 79 SER HA H 4.408 0.02 1 749 79 79 SER HB2 H 3.869 0.02 2 750 79 79 SER HB3 H 3.844 0.02 2 751 79 79 SER C C 174.805 0.1 1 752 79 79 SER CA C 59.014 0.1 1 753 79 79 SER CB C 63.912 0.1 1 754 79 79 SER N N 115.856 0.2 1 755 80 80 SER H H 8.181 0.02 1 756 80 80 SER HA H 4.422 0.02 1 757 80 80 SER HB2 H 3.881 0.02 2 758 80 80 SER HB3 H 3.860 0.02 2 759 80 80 SER C C 174.679 0.1 1 760 80 80 SER CA C 58.904 0.1 1 761 80 80 SER CB C 64.004 0.1 1 762 80 80 SER N N 117.309 0.2 1 763 81 81 LEU H H 8.158 0.02 1 764 81 81 LEU HA H 4.192 0.02 1 765 81 81 LEU HB2 H 1.915 0.02 2 766 81 81 LEU HB3 H 1.629 0.02 2 767 81 81 LEU HD1 H 0.863 0.02 2 768 81 81 LEU HD2 H 0.815 0.02 2 769 81 81 LEU HG H 1.568 0.02 1 770 81 81 LEU C C 177.635 0.1 1 771 81 81 LEU CA C 55.940 0.1 1 772 81 81 LEU CB C 42.521 0.1 1 773 81 81 LEU CD1 C 25.598 0.1 1 774 81 81 LEU CD2 C 23.974 0.1 1 775 81 81 LEU CG C 27.393 0.1 1 776 81 81 LEU N N 123.676 0.2 1 777 82 82 GLU H H 8.315 0.02 1 778 82 82 GLU HA H 4.193 0.02 1 779 82 82 GLU HB2 H 1.935 0.02 2 780 82 82 GLU HB3 H 1.892 0.02 2 781 82 82 GLU HG2 H 2.240 0.02 2 782 82 82 GLU HG3 H 2.206 0.02 2 783 82 82 GLU C C 177.160 0.1 1 784 82 82 GLU CA C 57.531 0.1 1 785 82 82 GLU CB C 30.312 0.1 1 786 82 82 GLU CG C 36.910 0.1 1 787 82 82 GLU N N 121.070 0.2 1 788 83 83 GLY H H 8.369 0.02 1 789 83 83 GLY HA2 H 3.972 0.02 2 790 83 83 GLY HA3 H 3.922 0.02 2 791 83 83 GLY C C 174.519 0.1 1 792 83 83 GLY CA C 45.808 0.1 1 793 83 83 GLY N N 109.714 0.2 1 794 84 84 SER H H 8.186 0.02 1 795 84 84 SER HA H 4.425 0.02 1 796 84 84 SER HB2 H 4.134 0.02 2 797 84 84 SER HB3 H 4.084 0.02 2 798 84 84 SER C C 174.831 0.1 1 799 84 84 SER CA C 59.002 0.1 1 800 84 84 SER CB C 64.116 0.1 1 801 84 84 SER N N 115.573 0.2 1 802 85 85 GLN H H 8.414 0.02 1 803 85 85 GLN HA H 4.296 0.02 1 804 85 85 GLN HB2 H 2.013 0.02 2 805 85 85 GLN HB3 H 1.971 0.02 2 806 85 85 GLN HG2 H 2.340 0.02 2 807 85 85 GLN HG3 H 2.265 0.02 2 808 85 85 GLN C C 176.269 0.1 1 809 85 85 GLN CA C 56.829 0.1 1 810 85 85 GLN CB C 29.616 0.1 1 811 85 85 GLN CG C 34.452 0.1 1 812 85 85 GLN N N 120.889 0.2 1 813 86 86 GLY H H 8.301 0.02 1 814 86 86 GLY C C 173.567 0.1 1 815 86 86 GLY CA C 45.599 0.1 1 816 86 86 GLY N N 109.082 0.2 1 817 87 87 LEU H H 7.905 0.02 1 818 87 87 LEU HA H 4.307 0.02 1 819 87 87 LEU HB2 H 1.587 0.02 2 820 87 87 LEU HB3 H 1.498 0.02 2 821 87 87 LEU HD1 H 0.817 0.02 2 822 87 87 LEU HD2 H 0.779 0.02 2 823 87 87 LEU HG H 1.479 0.02 1 824 87 87 LEU C C 176.852 0.1 1 825 87 87 LEU CA C 55.604 0.1 1 826 87 87 LEU CB C 42.704 0.1 1 827 87 87 LEU CD1 C 25.281 0.1 1 828 87 87 LEU CD2 C 23.998 0.1 1 829 87 87 LEU CG C 27.419 0.1 1 830 87 87 LEU N N 121.470 0.2 1 831 88 88 ILE H H 8.100 0.02 1 832 88 88 ILE CA C 58.100 0.1 1 833 88 88 ILE CB C 40.900 0.1 1 834 88 88 ILE N N 123.084 0.2 1 835 89 89 PRO HA H 4.347 0.02 1 836 89 89 PRO HB2 H 2.192 0.02 2 837 89 89 PRO HB3 H 2.140 0.02 2 838 89 89 PRO HG2 H 1.906 0.02 2 839 89 89 PRO HG3 H 1.854 0.02 2 840 89 89 PRO C C 176.774 0.1 1 841 89 89 PRO CA C 63.847 0.1 1 842 89 89 PRO CB C 32.429 0.1 1 843 90 90 SER H H 8.275 0.02 1 844 90 90 SER HA H 4.305 0.02 1 845 90 90 SER HB2 H 3.791 0.02 2 846 90 90 SER HB3 H 3.765 0.02 2 847 90 90 SER C C 174.659 0.1 1 848 90 90 SER CA C 59.015 0.1 1 849 90 90 SER CB C 64.016 0.1 1 850 90 90 SER N N 115.570 0.2 1 851 91 91 ARG H H 8.315 0.02 1 852 91 91 ARG HA H 4.311 0.02 1 853 91 91 ARG HB2 H 1.730 0.02 2 854 91 91 ARG HB3 H 1.690 0.02 2 855 91 91 ARG HD2 H 3.091 0.02 2 856 91 91 ARG HD3 H 3.016 0.02 2 857 91 91 ARG HG2 H 1.605 0.02 2 858 91 91 ARG HG3 H 1.575 0.02 2 859 91 91 ARG C C 176.461 0.1 1 860 91 91 ARG CA C 56.588 0.1 1 861 91 91 ARG CB C 30.840 0.1 1 862 91 91 ARG CD C 43.733 0.1 1 863 91 91 ARG CG C 27.394 0.1 1 864 91 91 ARG N N 122.470 0.2 1 865 92 92 GLY H H 8.327 0.02 1 866 92 92 GLY HA2 H 3.896 0.02 2 867 92 92 GLY HA3 H 3.844 0.02 2 868 92 92 GLY C C 173.657 0.1 1 869 92 92 GLY CA C 45.504 0.1 1 870 92 92 GLY N N 109.377 0.2 1 871 93 93 TRP H H 7.979 0.02 1 872 93 93 TRP HA H 4.643 0.02 1 873 93 93 TRP HB2 H 3.232 0.02 2 874 93 93 TRP HB3 H 3.166 0.02 2 875 93 93 TRP HE1 H 10.098 0.02 1 876 93 93 TRP HE3 H 7.054 0.02 1 877 93 93 TRP C C 176.270 0.1 1 878 93 93 TRP CA C 57.704 0.1 1 879 93 93 TRP CB C 30.104 0.1 1 880 93 93 TRP N N 121.024 0.2 1 881 93 93 TRP NE1 N 129.494 0.2 1 882 94 94 THR H H 7.976 0.02 1 883 94 94 THR HA H 4.193 0.02 1 884 94 94 THR HB H 4.147 0.02 1 885 94 94 THR HG2 H 1.026 0.02 1 886 94 94 THR C C 173.612 0.1 1 887 94 94 THR CA C 61.940 0.1 1 888 94 94 THR CB C 70.350 0.1 1 889 94 94 THR CG2 C 22.075 0.1 1 890 94 94 THR N N 115.393 0.2 1 891 95 95 ASP H H 8.152 0.02 1 892 95 95 ASP HA H 4.442 0.02 1 893 95 95 ASP HB2 H 2.593 0.02 2 894 95 95 ASP HB3 H 2.557 0.02 2 895 95 95 ASP C C 175.710 0.1 1 896 95 95 ASP CA C 54.523 0.1 1 897 95 95 ASP CB C 41.520 0.1 1 898 95 95 ASP N N 122.167 0.2 1 899 96 96 ASP H H 8.193 0.02 1 900 96 96 ASP CA C 54.600 0.1 1 901 96 96 ASP CB C 41.400 0.1 1 902 96 96 ASP N N 120.471 0.2 1 903 100 100 HIS HA H 4.570 0.02 1 904 100 100 HIS HB2 H 3.089 0.02 2 905 100 100 HIS HB3 H 3.038 0.02 2 906 100 100 HIS C C 173.719 0.1 1 907 100 100 HIS CA C 57.500 0.1 1 908 100 100 HIS CB C 30.300 0.1 1 909 101 101 HIS H H 8.163 0.02 1 910 101 101 HIS CA C 57.500 0.1 1 911 101 101 HIS CB C 30.300 0.1 1 912 101 101 HIS N N 125.288 0.2 1 stop_ save_