data_25382 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; UBX-L domain of VCIP135 ; _BMRB_accession_number 25382 _BMRB_flat_file_name bmr25382.str _Entry_type original _Submission_date 2014-12-07 _Accession_date 2014-12-07 _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 Iwazu Takahiro . . 2 Murayama Shuhei . . 3 Igarashi Ryuji . . 4 Hrioaki Hidekazu . . 5 Shirakawa Masahiro . . 6 Tochio Hidehito . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 552 "13C chemical shifts" 316 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 original BMRB . stop_ _Original_release_date 2016-07-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and interaction mode of the UBX-L domain of VCIP135 determined by solution NMR spectroscopy ; _Citation_status submitted _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 Iwazu Takahiro . . 2 Murayama Shuhei . . 3 Igarashi Ryuji . . 4 Hrioaki Hidekazu . . 5 Shirakawa Masahiro . . 6 Tochio Hidehito . . stop_ _Journal_abbreviation 'Sci. Rep.' _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 'UBX-L domain of VCIP135' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VCIP135 UBX' $VCIP135 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_VCIP135 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'VCIP135 UBX' _Molecular_mass 9331.919 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSDHSKEKKIRITTNDGRQS MVTLKSSTTFFELQESIARE FNIPPYLQCIRYGFPPKELM PPQAGMEKEPVPLQHGDRIT IEILKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ASP 4 4 HIS 5 5 SER 6 6 LYS 7 7 GLU 8 8 LYS 9 9 LYS 10 10 ILE 11 11 ARG 12 12 ILE 13 13 THR 14 14 THR 15 15 ASN 16 16 ASP 17 17 GLY 18 18 ARG 19 19 GLN 20 20 SER 21 21 MET 22 22 VAL 23 23 THR 24 24 LEU 25 25 LYS 26 26 SER 27 27 SER 28 28 THR 29 29 THR 30 30 PHE 31 31 PHE 32 32 GLU 33 33 LEU 34 34 GLN 35 35 GLU 36 36 SER 37 37 ILE 38 38 ALA 39 39 ARG 40 40 GLU 41 41 PHE 42 42 ASN 43 43 ILE 44 44 PRO 45 45 PRO 46 46 TYR 47 47 LEU 48 48 GLN 49 49 CYS 50 50 ILE 51 51 ARG 52 52 TYR 53 53 GLY 54 54 PHE 55 55 PRO 56 56 PRO 57 57 LYS 58 58 GLU 59 59 LEU 60 60 MET 61 61 PRO 62 62 PRO 63 63 GLN 64 64 ALA 65 65 GLY 66 66 MET 67 67 GLU 68 68 LYS 69 69 GLU 70 70 PRO 71 71 VAL 72 72 PRO 73 73 LEU 74 74 GLN 75 75 HIS 76 76 GLY 77 77 ASP 78 78 ARG 79 79 ILE 80 80 THR 81 81 ILE 82 82 GLU 83 83 ILE 84 84 LEU 85 85 LYS 86 86 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VCIP135 'Norway Rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $VCIP135 'recombinant technology' . Escherichia coli . pGEX-4T3 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 $VCIP135 1.86 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DPX _Field_strength 600 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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' 50 . mM pH 7.4 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' 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 'VCIP135 UBX' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.791 0.000 . 2 1 1 GLY HA3 H 3.791 0.000 . 3 1 1 GLY CA C 71.841 0.000 . 4 2 2 SER HA H 4.428 0.000 . 5 2 2 SER HB2 H 3.759 0.000 . 6 2 2 SER HB3 H 3.759 0.000 . 7 2 2 SER CA C 58.260 0.000 . 8 2 2 SER CB C 63.819 0.000 . 9 3 3 ASP HA H 4.550 0.000 . 10 3 3 ASP HB2 H 2.636 0.000 . 11 3 3 ASP HB3 H 2.551 0.000 . 12 3 3 ASP CA C 54.107 0.000 . 13 3 3 ASP CB C 68.941 0.000 . 14 4 4 HIS HA H 4.584 0.000 . 15 4 4 HIS HB2 H 3.135 0.000 . 16 4 4 HIS HB3 H 3.002 0.000 . 17 4 4 HIS HD2 H 6.955 0.000 . 18 4 4 HIS HE1 H 7.815 0.000 . 19 4 4 HIS CA C 56.572 0.000 . 20 4 4 HIS CB C 58.172 0.000 . 21 4 4 HIS CD2 C 64.111 0.000 . 22 4 4 HIS CE1 C 54.216 0.000 . 23 5 5 SER HA H 4.324 0.000 . 24 5 5 SER HB2 H 3.852 0.000 . 25 5 5 SER HB3 H 3.805 0.000 . 26 5 5 SER CA C 59.114 0.000 . 27 5 5 SER CB C 63.630 0.000 . 28 6 6 LYS HA H 4.329 0.000 . 29 6 6 LYS HB2 H 1.720 0.000 . 30 6 6 LYS HB3 H 1.899 0.000 . 31 6 6 LYS HG2 H 1.380 0.000 . 32 6 6 LYS HG3 H 1.380 0.000 . 33 6 6 LYS HD2 H 1.654 0.000 . 34 6 6 LYS HD3 H 1.654 0.000 . 35 6 6 LYS HE2 H 2.925 0.000 . 36 6 6 LYS HE3 H 2.925 0.000 . 37 6 6 LYS CA C 56.377 0.000 . 38 6 6 LYS CB C 60.969 0.000 . 39 6 6 LYS CG C 52.875 0.000 . 40 6 6 LYS CD C 57.001 0.000 . 41 6 6 LYS CE C 70.156 0.000 . 42 7 7 GLU H H 7.976 0.000 . 43 7 7 GLU HA H 4.578 0.000 . 44 7 7 GLU HB2 H 1.813 0.000 . 45 7 7 GLU HB3 H 1.813 0.000 . 46 7 7 GLU HG2 H 2.071 0.000 . 47 7 7 GLU HG3 H 2.129 0.000 . 48 7 7 GLU CA C 55.704 0.000 . 49 7 7 GLU CB C 59.736 0.000 . 50 7 7 GLU CG C 64.454 0.000 . 51 7 7 GLU N N 120.238 0.000 . 52 8 8 LYS H H 8.707 0.000 . 53 8 8 LYS HA H 4.830 0.000 . 54 8 8 LYS HB2 H 1.552 0.000 . 55 8 8 LYS HB3 H 1.552 0.000 . 56 8 8 LYS HG2 H 1.208 0.000 . 57 8 8 LYS HG3 H 1.208 0.000 . 58 8 8 LYS HD2 H 1.441 0.000 . 59 8 8 LYS HD3 H 1.441 0.000 . 60 8 8 LYS HE2 H 2.740 0.000 . 61 8 8 LYS HE3 H 2.931 0.000 . 62 8 8 LYS CA C 54.660 0.000 . 63 8 8 LYS CB C 63.562 0.000 . 64 8 8 LYS CG C 52.654 0.000 . 65 8 8 LYS CD C 58.102 0.000 . 66 8 8 LYS CE C 70.467 0.000 . 67 8 8 LYS N N 120.431 0.000 . 68 9 9 LYS H H 10.629 0.000 . 69 9 9 LYS HA H 5.170 0.000 . 70 9 9 LYS HB2 H 1.706 0.000 . 71 9 9 LYS HB3 H 1.622 0.000 . 72 9 9 LYS HG2 H 1.446 0.000 . 73 9 9 LYS HG3 H 1.373 0.000 . 74 9 9 LYS HD2 H 1.603 0.000 . 75 9 9 LYS HD3 H 1.603 0.000 . 76 9 9 LYS HE2 H 2.874 0.000 . 77 9 9 LYS HE3 H 2.874 0.000 . 78 9 9 LYS CA C 55.514 0.000 . 79 9 9 LYS CB C 61.898 0.000 . 80 9 9 LYS CG C 52.893 0.000 . 81 9 9 LYS CD C 57.074 0.000 . 82 9 9 LYS CE C 70.066 0.000 . 83 9 9 LYS N N 126.665 0.000 . 84 10 10 ILE H H 8.828 0.000 . 85 10 10 ILE HA H 4.723 0.000 . 86 10 10 ILE HB H 1.727 0.000 . 87 10 10 ILE HG12 H 1.154 0.000 . 88 10 10 ILE HG13 H 1.154 0.000 . 89 10 10 ILE HG2 H 0.693 0.000 . 90 10 10 ILE HD1 H 0.570 0.000 . 91 10 10 ILE CA C 58.140 0.000 . 92 10 10 ILE CB C 68.558 0.000 . 93 10 10 ILE CG1 C 54.931 0.000 . 94 10 10 ILE CG2 C 73.874 0.000 . 95 10 10 ILE CD1 C 69.753 0.000 . 96 10 10 ILE N N 123.016 0.000 . 97 11 11 ARG H H 8.446 0.000 . 98 11 11 ARG HA H 4.861 0.000 . 99 11 11 ARG HB2 H 1.685 0.000 . 100 11 11 ARG HB3 H 1.819 0.000 . 101 11 11 ARG HG2 H 1.611 0.000 . 102 11 11 ARG HG3 H 1.486 0.000 . 103 11 11 ARG HD2 H 3.024 0.000 . 104 11 11 ARG HD3 H 3.111 0.000 . 105 11 11 ARG CA C 55.788 0.000 . 106 11 11 ARG CB C 60.330 0.000 . 107 11 11 ARG CG C 55.442 0.000 . 108 11 11 ARG CD C 71.597 0.000 . 109 11 11 ARG N N 125.651 0.000 . 110 12 12 ILE H H 8.890 0.000 . 111 12 12 ILE HA H 4.866 0.000 . 112 12 12 ILE HB H 1.731 0.000 . 113 12 12 ILE HG12 H 1.618 0.000 . 114 12 12 ILE HG13 H 0.753 0.000 . 115 12 12 ILE HG2 H 0.610 0.000 . 116 12 12 ILE HD1 H 0.587 0.000 . 117 12 12 ILE CA C 60.430 0.000 . 118 12 12 ILE CB C 68.105 0.000 . 119 12 12 ILE CG1 C 54.326 0.000 . 120 12 12 ILE CG2 C 74.924 0.000 . 121 12 12 ILE CD1 C 70.500 0.000 . 122 12 12 ILE N N 123.974 0.000 . 123 13 13 THR H H 8.214 0.000 . 124 13 13 THR HA H 5.386 0.000 . 125 13 13 THR HB H 4.074 0.000 . 126 13 13 THR HG1 H 4.012 0.000 . 127 13 13 THR HG2 H 1.274 0.000 . 128 13 13 THR CA C 60.384 0.000 . 129 13 13 THR CB C 71.410 0.000 . 130 13 13 THR CG2 C 49.536 0.000 . 131 13 13 THR N N 119.889 0.000 . 132 14 14 THR H H 8.734 0.000 . 133 14 14 THR HA H 5.287 0.000 . 134 14 14 THR HB H 4.157 0.000 . 135 14 14 THR HG2 H 0.269 0.000 . 136 14 14 THR CA C 59.790 0.000 . 137 14 14 THR CB C 70.925 0.000 . 138 14 14 THR CG2 C 49.769 0.000 . 139 14 14 THR N N 125.798 0.000 . 140 15 15 ASN H H 8.566 0.000 . 141 15 15 ASN HA H 4.708 0.000 . 142 15 15 ASN HB2 H 2.780 0.000 . 143 15 15 ASN HB3 H 3.132 0.000 . 144 15 15 ASN HD21 H 7.167 0.000 . 145 15 15 ASN HD22 H 7.790 0.000 . 146 15 15 ASN CA C 54.199 0.000 . 147 15 15 ASN CB C 65.393 0.000 . 148 15 15 ASN N N 117.883 0.000 . 149 15 15 ASN ND2 N 125.310 0.000 . 150 16 16 ASP H H 7.857 0.000 . 151 16 16 ASP HA H 4.724 0.000 . 152 16 16 ASP HB2 H 2.428 0.000 . 153 16 16 ASP HB3 H 3.083 0.000 . 154 16 16 ASP CA C 52.653 0.000 . 155 16 16 ASP CB C 68.439 0.000 . 156 16 16 ASP N N 116.156 0.000 . 157 17 17 GLY H H 7.651 0.000 . 158 17 17 GLY HA2 H 4.167 0.000 . 159 17 17 GLY HA3 H 3.670 0.000 . 160 17 17 GLY CA C 73.920 0.000 . 161 17 17 GLY N N 118.313 0.000 . 162 18 18 ARG H H 7.383 0.000 . 163 18 18 ARG HA H 4.627 0.000 . 164 18 18 ARG HB2 H 1.824 0.000 . 165 18 18 ARG HB3 H 1.824 0.000 . 166 18 18 ARG HG2 H 1.707 0.000 . 167 18 18 ARG HG3 H 1.468 0.000 . 168 18 18 ARG HD2 H 3.155 0.000 . 169 18 18 ARG HD3 H 3.302 0.000 . 170 18 18 ARG HE H 8.169 0.000 . 171 18 18 ARG HH11 H 6.487 0.000 . 172 18 18 ARG HH12 H 6.487 0.000 . 173 18 18 ARG HH21 H 7.000 0.000 . 174 18 18 ARG HH22 H 7.254 0.000 . 175 18 18 ARG CA C 55.843 0.000 . 176 18 18 ARG CB C 61.281 0.000 . 177 18 18 ARG CG C 54.953 0.000 . 178 18 18 ARG CD C 72.011 0.000 . 179 18 18 ARG N N 119.707 0.000 . 180 18 18 ARG NE N 122.099 0.000 . 181 19 19 GLN H H 8.571 0.000 . 182 19 19 GLN HA H 5.714 0.000 . 183 19 19 GLN HB2 H 2.050 0.000 . 184 19 19 GLN HB3 H 2.109 0.000 . 185 19 19 GLN HG2 H 2.310 0.000 . 186 19 19 GLN HG3 H 2.310 0.000 . 187 19 19 GLN HE21 H 6.813 0.000 . 188 19 19 GLN HE22 H 7.556 0.000 . 189 19 19 GLN CA C 54.693 0.000 . 190 19 19 GLN CB C 60.945 0.000 . 191 19 19 GLN CG C 61.412 0.000 . 192 19 19 GLN N N 117.857 0.000 . 193 19 19 GLN NE2 N 123.810 0.000 . 194 20 20 SER H H 9.086 0.000 . 195 20 20 SER HA H 4.600 0.000 . 196 20 20 SER HB2 H 3.340 0.000 . 197 20 20 SER HB3 H 3.698 0.000 . 198 20 20 SER CA C 57.217 0.000 . 199 20 20 SER CB C 65.892 0.000 . 200 20 20 SER N N 116.086 0.000 . 201 21 21 MET H H 8.476 0.000 . 202 21 21 MET HA H 5.366 0.000 . 203 21 21 MET HB2 H 1.894 0.000 . 204 21 21 MET HB3 H 1.894 0.000 . 205 21 21 MET HG2 H 2.396 0.000 . 206 21 21 MET HG3 H 2.396 0.000 . 207 21 21 MET HE H 1.900 0.000 . 208 21 21 MET CA C 54.020 0.000 . 209 21 21 MET CB C 61.689 0.000 . 210 21 21 MET CG C 59.446 0.000 . 211 21 21 MET CE C 72.483 0.000 . 212 21 21 MET N N 122.645 0.000 . 213 22 22 VAL H H 8.910 0.000 . 214 22 22 VAL HA H 4.452 0.000 . 215 22 22 VAL HB H 1.837 0.000 . 216 22 22 VAL HG1 H 0.705 0.000 . 217 22 22 VAL HG2 H 0.691 0.000 . 218 22 22 VAL CA C 60.203 0.000 . 219 22 22 VAL CB C 63.106 0.000 . 220 22 22 VAL CG1 C 49.226 0.000 . 221 22 22 VAL CG2 C 76.263 0.000 . 222 22 22 VAL N N 121.894 0.000 . 223 23 23 THR H H 8.595 0.000 . 224 23 23 THR HA H 4.716 0.000 . 225 23 23 THR HB H 3.924 0.000 . 226 23 23 THR HG2 H 1.025 0.000 . 227 23 23 THR CA C 62.179 0.000 . 228 23 23 THR CB C 69.100 0.000 . 229 23 23 THR CG2 C 50.162 0.000 . 230 23 23 THR N N 120.969 0.000 . 231 24 24 LEU H H 9.293 0.000 . 232 24 24 LEU HA H 4.657 0.000 . 233 24 24 LEU HB2 H 1.722 0.000 . 234 24 24 LEU HB3 H 1.523 0.000 . 235 24 24 LEU HG H 0.681 0.000 . 236 24 24 LEU HD1 H 0.756 0.000 . 237 24 24 LEU HD2 H 0.756 0.000 . 238 24 24 LEU CA C 52.819 0.000 . 239 24 24 LEU CB C 71.796 0.000 . 240 24 24 LEU CG C 54.381 0.000 . 241 24 24 LEU CD1 C 50.938 0.000 . 242 24 24 LEU CD2 C 50.938 0.000 . 243 24 24 LEU N N 116.072 0.000 . 244 25 25 LYS H H 8.465 0.000 . 245 25 25 LYS HA H 4.684 0.000 . 246 25 25 LYS HB2 H 1.808 0.000 . 247 25 25 LYS HB3 H 2.009 0.000 . 248 25 25 LYS HG2 H 1.487 0.000 . 249 25 25 LYS HG3 H 1.487 0.000 . 250 25 25 LYS HD2 H 1.648 0.000 . 251 25 25 LYS HD3 H 1.648 0.000 . 252 25 25 LYS HE2 H 2.951 0.000 . 253 25 25 LYS HE3 H 2.951 0.000 . 254 25 25 LYS CA C 55.578 0.000 . 255 25 25 LYS CB C 61.903 0.000 . 256 25 25 LYS CG C 53.108 0.000 . 257 25 25 LYS CD C 57.206 0.000 . 258 25 25 LYS CE C 70.106 0.000 . 259 25 25 LYS N N 119.011 0.000 . 260 26 26 SER HA H 3.938 0.000 . 261 26 26 SER HB2 H 3.902 0.000 . 262 26 26 SER HB3 H 3.936 0.000 . 263 26 26 SER CA C 62.044 0.000 . 264 26 26 SER CB C 62.438 0.000 . 265 27 27 SER HA H 4.361 0.000 . 266 27 27 SER HB2 H 3.707 0.000 . 267 27 27 SER HB3 H 4.093 0.000 . 268 27 27 SER CA C 57.663 0.000 . 269 27 27 SER CB C 63.870 0.000 . 270 28 28 THR H H 7.452 0.000 . 271 28 28 THR HA H 4.322 0.000 . 272 28 28 THR HB H 3.971 0.000 . 273 28 28 THR HG1 H 6.291 0.000 . 274 28 28 THR HG2 H 1.361 0.000 . 275 28 28 THR CA C 65.387 0.000 . 276 28 28 THR CB C 70.104 0.000 . 277 28 28 THR CG2 C 50.147 0.000 . 278 28 28 THR N N 119.981 0.000 . 279 29 29 THR H H 8.663 0.000 . 280 29 29 THR HA H 4.691 0.000 . 281 29 29 THR HB H 4.909 0.000 . 282 29 29 THR HG1 H 5.896 0.000 . 283 29 29 THR HG2 H 1.290 0.000 . 284 29 29 THR CA C 60.453 0.000 . 285 29 29 THR CB C 72.361 0.000 . 286 29 29 THR CG2 C 50.276 0.000 . 287 29 29 THR N N 120.236 0.000 . 288 30 30 PHE H H 9.725 0.000 . 289 30 30 PHE HA H 3.714 0.000 . 290 30 30 PHE HB2 H 2.765 0.000 . 291 30 30 PHE HB3 H 3.068 0.000 . 292 30 30 PHE HD1 H 6.749 0.000 . 293 30 30 PHE HD2 H 6.749 0.000 . 294 30 30 PHE HE1 H 7.060 0.000 . 295 30 30 PHE HE2 H 7.060 0.000 . 296 30 30 PHE HZ H 7.245 0.000 . 297 30 30 PHE CA C 63.065 0.000 . 298 30 30 PHE CB C 67.562 0.000 . 299 30 30 PHE CD1 C 75.207 0.000 . 300 30 30 PHE CD2 C 75.207 0.000 . 301 30 30 PHE CE1 C 75.559 0.000 . 302 30 30 PHE CE2 C 75.559 0.000 . 303 30 30 PHE CZ C 74.035 0.000 . 304 30 30 PHE N N 122.822 0.000 . 305 31 31 PHE H H 8.315 0.000 . 306 31 31 PHE HA H 4.360 0.000 . 307 31 31 PHE HB2 H 3.154 0.000 . 308 31 31 PHE HB3 H 3.199 0.000 . 309 31 31 PHE HD1 H 7.391 0.000 . 310 31 31 PHE HD2 H 7.391 0.000 . 311 31 31 PHE HE1 H 7.427 0.000 . 312 31 31 PHE HE2 H 7.427 0.000 . 313 31 31 PHE HZ H 7.376 0.000 . 314 31 31 PHE CA C 60.479 0.000 . 315 31 31 PHE CB C 66.849 0.000 . 316 31 31 PHE CD1 C 75.747 0.000 . 317 31 31 PHE CD2 C 75.747 0.000 . 318 31 31 PHE CE1 C 75.783 0.000 . 319 31 31 PHE CE2 C 75.783 0.000 . 320 31 31 PHE CZ C 74.452 0.000 . 321 31 31 PHE N N 117.555 0.000 . 322 32 32 GLU H H 7.649 0.000 . 323 32 32 GLU HA H 3.960 0.000 . 324 32 32 GLU HB2 H 1.988 0.000 . 325 32 32 GLU HB3 H 2.357 0.000 . 326 32 32 GLU HG2 H 2.331 0.000 . 327 32 32 GLU HG3 H 2.433 0.000 . 328 32 32 GLU CA C 58.855 0.000 . 329 32 32 GLU CB C 58.480 0.000 . 330 32 32 GLU CG C 65.603 0.000 . 331 32 32 GLU N N 119.405 0.000 . 332 33 33 LEU H H 8.554 0.000 . 333 33 33 LEU HA H 3.896 0.000 . 334 33 33 LEU HB2 H 2.036 0.000 . 335 33 33 LEU HB3 H 1.127 0.000 . 336 33 33 LEU HG H 1.261 0.000 . 337 33 33 LEU HD1 H 0.604 0.000 . 338 33 33 LEU HD2 H 0.682 0.000 . 339 33 33 LEU CA C 58.128 0.000 . 340 33 33 LEU CB C 69.053 0.000 . 341 33 33 LEU CG C 54.877 0.000 . 342 33 33 LEU CD1 C 55.308 0.000 . 343 33 33 LEU CD2 C 50.814 0.000 . 344 33 33 LEU N N 123.618 0.000 . 345 34 34 GLN H H 8.039 0.000 . 346 34 34 GLN HA H 4.260 0.000 . 347 34 34 GLN HB2 H 1.436 0.000 . 348 34 34 GLN HB3 H 2.208 0.000 . 349 34 34 GLN HG2 H 1.628 0.000 . 350 34 34 GLN HG3 H 1.653 0.000 . 351 34 34 GLN HE21 H 6.465 0.000 . 352 34 34 GLN HE22 H 6.630 0.000 . 353 34 34 GLN CA C 59.962 0.000 . 354 34 34 GLN CB C 57.616 0.000 . 355 34 34 GLN CG C 62.727 0.000 . 356 34 34 GLN N N 116.546 0.000 . 357 34 34 GLN NE2 N 124.715 0.000 . 358 35 35 GLU H H 7.987 0.000 . 359 35 35 GLU HA H 3.933 0.000 . 360 35 35 GLU HB2 H 1.993 0.000 . 361 35 35 GLU HB3 H 1.993 0.000 . 362 35 35 GLU HG2 H 2.157 0.000 . 363 35 35 GLU HG3 H 1.984 0.000 . 364 35 35 GLU CA C 59.440 0.000 . 365 35 35 GLU CB C 57.435 0.000 . 366 35 35 GLU CG C 64.538 0.000 . 367 35 35 GLU N N 120.490 0.000 . 368 36 36 SER H H 8.095 0.000 . 369 36 36 SER HA H 4.143 0.000 . 370 36 36 SER HB2 H 3.828 0.000 . 371 36 36 SER HB3 H 3.990 0.000 . 372 36 36 SER CA C 62.557 0.000 . 373 36 36 SER CB C 62.630 0.000 . 374 36 36 SER N N 117.702 0.000 . 375 37 37 ILE H H 8.164 0.000 . 376 37 37 ILE HA H 3.432 0.000 . 377 37 37 ILE HB H 1.849 0.000 . 378 37 37 ILE HG12 H 1.700 0.000 . 379 37 37 ILE HG13 H 0.747 0.000 . 380 37 37 ILE HG2 H 0.767 0.000 . 381 37 37 ILE HD1 H 0.596 0.000 . 382 37 37 ILE CA C 65.580 0.000 . 383 37 37 ILE CB C 65.935 0.000 . 384 37 37 ILE CG1 C 58.323 0.000 . 385 37 37 ILE CG2 C 74.257 0.000 . 386 37 37 ILE CD1 C 70.721 0.000 . 387 37 37 ILE N N 122.697 0.000 . 388 38 38 ALA H H 8.263 0.000 . 389 38 38 ALA HA H 3.998 0.000 . 390 38 38 ALA HB H 1.375 0.000 . 391 38 38 ALA CA C 55.877 0.000 . 392 38 38 ALA CB C 74.478 0.000 . 393 38 38 ALA N N 123.583 0.000 . 394 39 39 ARG H H 8.006 0.000 . 395 39 39 ARG HA H 3.993 0.000 . 396 39 39 ARG HB2 H 1.881 0.000 . 397 39 39 ARG HB3 H 1.881 0.000 . 398 39 39 ARG HG2 H 1.541 0.000 . 399 39 39 ARG HG3 H 1.732 0.000 . 400 39 39 ARG HD2 H 3.187 0.000 . 401 39 39 ARG HD3 H 3.187 0.000 . 402 39 39 ARG HE H 7.396 0.000 . 403 39 39 ARG CA C 58.852 0.000 . 404 39 39 ARG CB C 58.363 0.000 . 405 39 39 ARG CG C 55.587 0.000 . 406 39 39 ARG CD C 71.400 0.000 . 407 39 39 ARG N N 118.128 0.000 . 408 39 39 ARG NE N 121.219 0.000 . 409 40 40 GLU H H 7.773 0.000 . 410 40 40 GLU HA H 3.883 0.000 . 411 40 40 GLU HB2 H 1.565 0.000 . 412 40 40 GLU HB3 H 1.183 0.000 . 413 40 40 GLU HG2 H 1.257 0.000 . 414 40 40 GLU HG3 H 1.709 0.000 . 415 40 40 GLU CA C 57.989 0.000 . 416 40 40 GLU CB C 57.917 0.000 . 417 40 40 GLU CG C 62.754 0.000 . 418 40 40 GLU N N 117.131 0.000 . 419 41 41 PHE H H 8.086 0.000 . 420 41 41 PHE HA H 4.847 0.000 . 421 41 41 PHE HB2 H 3.206 0.000 . 422 41 41 PHE HB3 H 2.488 0.000 . 423 41 41 PHE HD1 H 7.113 0.000 . 424 41 41 PHE HD2 H 7.113 0.000 . 425 41 41 PHE HE1 H 6.894 0.000 . 426 41 41 PHE HE2 H 6.894 0.000 . 427 41 41 PHE HZ H 6.949 0.000 . 428 41 41 PHE CA C 56.120 0.000 . 429 41 41 PHE CB C 69.756 0.000 . 430 41 41 PHE CD1 C 75.027 0.000 . 431 41 41 PHE CD2 C 75.027 0.000 . 432 41 41 PHE CE1 C 74.733 0.000 . 433 41 41 PHE CE2 C 74.733 0.000 . 434 41 41 PHE CZ C 73.481 0.000 . 435 41 41 PHE N N 122.915 0.000 . 436 42 42 ASN H H 8.185 0.000 . 437 42 42 ASN HA H 4.602 0.000 . 438 42 42 ASN HB2 H 2.743 0.000 . 439 42 42 ASN HB3 H 3.180 0.000 . 440 42 42 ASN HD21 H 6.782 0.000 . 441 42 42 ASN HD22 H 7.538 0.000 . 442 42 42 ASN CA C 54.314 0.000 . 443 42 42 ASN CB C 64.807 0.000 . 444 42 42 ASN N N 118.354 0.000 . 445 42 42 ASN ND2 N 123.869 0.000 . 446 43 43 ILE H H 6.172 0.000 . 447 43 43 ILE HA H 4.547 0.000 . 448 43 43 ILE HB H 1.286 0.000 . 449 43 43 ILE HG12 H 1.477 0.000 . 450 43 43 ILE HG13 H 0.828 0.000 . 451 43 43 ILE HG2 H 0.700 0.000 . 452 43 43 ILE HD1 H 0.548 0.000 . 453 43 43 ILE CA C 57.400 0.000 . 454 43 43 ILE CB C 69.214 0.000 . 455 43 43 ILE CG1 C 53.813 0.000 . 456 43 43 ILE CG2 C 74.683 0.000 . 457 43 43 ILE CD1 C 70.987 0.000 . 458 43 43 ILE N N 116.621 0.000 . 459 44 44 PRO HA H 4.562 0.000 . 460 44 44 PRO HB2 H 1.300 0.000 . 461 44 44 PRO HB3 H 2.272 0.000 . 462 44 44 PRO HG2 H 1.659 0.000 . 463 44 44 PRO HG3 H 1.943 0.000 . 464 44 44 PRO HD2 H 3.801 0.000 . 465 44 44 PRO HD3 H 3.536 0.000 . 466 44 44 PRO CA C 61.300 0.000 . 467 44 44 PRO CB C 59.576 0.000 . 468 44 44 PRO CG C 55.590 0.000 . 469 44 44 PRO CD C 50.770 0.000 . 470 45 45 PRO HA H 3.881 0.000 . 471 45 45 PRO HB2 H 2.027 0.000 . 472 45 45 PRO HB3 H 2.148 0.000 . 473 45 45 PRO HG2 H 1.513 0.000 . 474 45 45 PRO HG3 H 2.171 0.000 . 475 45 45 PRO HD2 H 3.763 0.000 . 476 45 45 PRO HD3 H 3.683 0.000 . 477 45 45 PRO CA C 66.607 0.000 . 478 45 45 PRO CB C 60.209 0.000 . 479 45 45 PRO CG C 55.837 0.000 . 480 45 45 PRO CD C 50.559 0.000 . 481 46 46 TYR H H 7.150 0.000 . 482 46 46 TYR HA H 4.518 0.000 . 483 46 46 TYR HB2 H 3.013 0.000 . 484 46 46 TYR HB3 H 3.267 0.000 . 485 46 46 TYR HD1 H 7.081 0.000 . 486 46 46 TYR HD2 H 7.081 0.000 . 487 46 46 TYR HE1 H 6.799 0.000 . 488 46 46 TYR HE2 H 6.799 0.000 . 489 46 46 TYR CA C 58.329 0.000 . 490 46 46 TYR CB C 64.336 0.000 . 491 46 46 TYR CD1 C 49.369 0.000 . 492 46 46 TYR CD2 C 49.369 0.000 . 493 46 46 TYR CE1 C 62.636 0.000 . 494 46 46 TYR CE2 C 62.636 0.000 . 495 46 46 TYR N N 121.669 0.000 . 496 47 47 LEU H H 7.476 0.000 . 497 47 47 LEU HA H 4.477 0.000 . 498 47 47 LEU HB2 H 1.738 0.000 . 499 47 47 LEU HB3 H 1.201 0.000 . 500 47 47 LEU HG H 0.543 0.000 . 501 47 47 LEU HD1 H 0.687 0.000 . 502 47 47 LEU HD2 H 0.562 0.000 . 503 47 47 LEU CA C 53.606 0.000 . 504 47 47 LEU CB C 69.736 0.000 . 505 47 47 LEU CG C 53.916 0.000 . 506 47 47 LEU CD1 C 52.900 0.000 . 507 47 47 LEU CD2 C 50.272 0.000 . 508 47 47 LEU N N 119.536 0.000 . 509 48 48 GLN H H 7.189 0.000 . 510 48 48 GLN HA H 3.927 0.000 . 511 48 48 GLN HB2 H 1.627 0.000 . 512 48 48 GLN HB3 H 2.084 0.000 . 513 48 48 GLN HG2 H 2.542 0.000 . 514 48 48 GLN HG3 H 1.516 0.000 . 515 48 48 GLN HE21 H 6.649 0.000 . 516 48 48 GLN HE22 H 6.846 0.000 . 517 48 48 GLN CA C 56.199 0.000 . 518 48 48 GLN CB C 57.871 0.000 . 519 48 48 GLN CG C 61.331 0.000 . 520 48 48 GLN N N 116.917 0.000 . 521 48 48 GLN NE2 N 116.066 0.000 . 522 49 49 CYS H H 8.148 0.000 . 523 49 49 CYS HA H 4.655 0.000 . 524 49 49 CYS HB2 H 2.862 0.000 . 525 49 49 CYS HB3 H 2.681 0.000 . 526 49 49 CYS CA C 58.688 0.000 . 527 49 49 CYS CB C 54.747 0.000 . 528 49 49 CYS N N 124.585 0.000 . 529 50 50 ILE H H 9.335 0.000 . 530 50 50 ILE HA H 4.552 0.000 . 531 50 50 ILE HB H 1.951 0.000 . 532 50 50 ILE HG12 H 0.705 0.000 . 533 50 50 ILE HG13 H 1.676 0.000 . 534 50 50 ILE HG2 H 0.802 0.000 . 535 50 50 ILE HD1 H 0.783 0.000 . 536 50 50 ILE CA C 61.500 0.000 . 537 50 50 ILE CB C 67.671 0.000 . 538 50 50 ILE CG1 C 56.173 0.000 . 539 50 50 ILE CG2 C 74.875 0.000 . 540 50 50 ILE CD1 C 70.093 0.000 . 541 50 50 ILE N N 119.534 0.000 . 542 51 51 ARG H H 9.063 0.000 . 543 51 51 ARG HA H 5.577 0.000 . 544 51 51 ARG HB2 H 1.671 0.000 . 545 51 51 ARG HB3 H 1.364 0.000 . 546 51 51 ARG HG2 H 1.549 0.000 . 547 51 51 ARG HG3 H 1.168 0.000 . 548 51 51 ARG HD2 H 2.916 0.000 . 549 51 51 ARG HD3 H 2.777 0.000 . 550 51 51 ARG HE H 7.236 0.000 . 551 51 51 ARG CA C 54.366 0.000 . 552 51 51 ARG CB C 61.991 0.000 . 553 51 51 ARG CG C 56.801 0.000 . 554 51 51 ARG CD C 71.535 0.000 . 555 51 51 ARG N N 125.219 0.000 . 556 52 52 TYR H H 9.272 0.000 . 557 52 52 TYR HA H 5.254 0.000 . 558 52 52 TYR HB2 H 2.881 0.000 . 559 52 52 TYR HB3 H 3.016 0.000 . 560 52 52 TYR HD1 H 7.017 0.000 . 561 52 52 TYR HD2 H 7.017 0.000 . 562 52 52 TYR HE1 H 6.597 0.000 . 563 52 52 TYR HE2 H 6.597 0.000 . 564 52 52 TYR HH H 9.297 0.000 . 565 52 52 TYR CA C 55.643 0.000 . 566 52 52 TYR CB C 70.577 0.000 . 567 52 52 TYR CD1 C 49.441 0.000 . 568 52 52 TYR CD2 C 49.441 0.000 . 569 52 52 TYR CE1 C 61.688 0.000 . 570 52 52 TYR CE2 C 61.688 0.000 . 571 52 52 TYR N N 118.759 0.000 . 572 53 53 GLY H H 8.597 0.000 . 573 53 53 GLY HA2 H 3.861 0.000 . 574 53 53 GLY HA3 H 3.682 0.000 . 575 53 53 GLY CA C 72.154 0.000 . 576 53 53 GLY N N 119.226 0.000 . 577 54 54 PHE H H 7.940 0.000 . 578 54 54 PHE HA H 4.270 0.000 . 579 54 54 PHE HB2 H 2.868 0.000 . 580 54 54 PHE HB3 H 2.868 0.000 . 581 54 54 PHE HD1 H 7.200 0.000 . 582 54 54 PHE HD2 H 7.200 0.000 . 583 54 54 PHE HE1 H 7.264 0.000 . 584 54 54 PHE HE2 H 7.264 0.000 . 585 54 54 PHE HZ H 7.326 0.000 . 586 54 54 PHE CA C 56.337 0.000 . 587 54 54 PHE CB C 70.011 0.000 . 588 54 54 PHE CD1 C 75.563 0.000 . 589 54 54 PHE CD2 C 75.563 0.000 . 590 54 54 PHE CE1 C 73.941 0.000 . 591 54 54 PHE CE2 C 73.941 0.000 . 592 54 54 PHE CZ C 75.563 0.000 . 593 54 54 PHE N N 116.392 0.000 . 594 55 55 PRO HA H 3.885 0.000 . 595 55 55 PRO HB2 H 2.050 0.000 . 596 55 55 PRO HB3 H 2.050 0.000 . 597 55 55 PRO HG2 H 1.512 0.000 . 598 55 55 PRO HG3 H 1.718 0.000 . 599 55 55 PRO HD2 H 3.289 0.000 . 600 55 55 PRO HD3 H 3.343 0.000 . 601 55 55 PRO CA C 61.713 0.000 . 602 55 55 PRO CB C 60.375 0.000 . 603 55 55 PRO CG C 53.476 0.000 . 604 55 55 PRO CD C 49.792 0.000 . 605 56 56 PRO HA H 4.021 0.000 . 606 56 56 PRO HB2 H 1.566 0.000 . 607 56 56 PRO HB3 H 2.007 0.000 . 608 56 56 PRO HG2 H 1.986 0.000 . 609 56 56 PRO HG3 H 1.986 0.000 . 610 56 56 PRO HD2 H 3.367 0.000 . 611 56 56 PRO HD3 H 3.525 0.000 . 612 56 56 PRO CA C 63.430 0.000 . 613 56 56 PRO CB C 60.184 0.000 . 614 56 56 PRO CG C 55.708 0.000 . 615 56 56 PRO CD C 50.232 0.000 . 616 57 57 LYS H H 8.704 0.000 . 617 57 57 LYS HA H 4.475 0.000 . 618 57 57 LYS HB2 H 1.570 0.000 . 619 57 57 LYS HB3 H 1.348 0.000 . 620 57 57 LYS HG2 H 1.206 0.000 . 621 57 57 LYS HG3 H 1.206 0.000 . 622 57 57 LYS HD2 H 1.523 0.000 . 623 57 57 LYS HD3 H 1.523 0.000 . 624 57 57 LYS HE2 H 2.799 0.000 . 625 57 57 LYS HE3 H 2.799 0.000 . 626 57 57 LYS CA C 54.175 0.000 . 627 57 57 LYS CB C 63.499 0.000 . 628 57 57 LYS CG C 51.859 0.000 . 629 57 57 LYS CD C 57.104 0.000 . 630 57 57 LYS CE C 70.062 0.000 . 631 57 57 LYS N N 123.833 0.000 . 632 58 58 GLU H H 8.518 0.000 . 633 58 58 GLU HA H 4.705 0.000 . 634 58 58 GLU HB2 H 1.874 0.000 . 635 58 58 GLU HB3 H 1.813 0.000 . 636 58 58 GLU HG2 H 2.120 0.000 . 637 58 58 GLU HG3 H 2.313 0.000 . 638 58 58 GLU CA C 56.777 0.000 . 639 58 58 GLU CB C 58.628 0.000 . 640 58 58 GLU CG C 64.783 0.000 . 641 58 58 GLU N N 121.370 0.000 . 642 59 59 LEU H H 9.009 0.000 . 643 59 59 LEU HA H 4.542 0.000 . 644 59 59 LEU HB2 H 1.131 0.000 . 645 59 59 LEU HB3 H 1.929 0.000 . 646 59 59 LEU HG H 1.570 0.000 . 647 59 59 LEU HD1 H 0.681 0.000 . 648 59 59 LEU HD2 H 0.597 0.000 . 649 59 59 LEU CA C 54.187 0.000 . 650 59 59 LEU CB C 69.879 0.000 . 651 59 59 LEU CG C 55.010 0.000 . 652 59 59 LEU CD1 C 54.613 0.000 . 653 59 59 LEU CD2 C 51.449 0.000 . 654 59 59 LEU N N 117.064 0.000 . 655 60 60 MET H H 8.198 0.000 . 656 60 60 MET HA H 4.710 0.000 . 657 60 60 MET HB2 H 1.735 0.000 . 658 60 60 MET HB3 H 1.911 0.000 . 659 60 60 MET HG2 H 2.483 0.000 . 660 60 60 MET HG3 H 2.598 0.000 . 661 60 60 MET HE H 2.030 0.000 . 662 60 60 MET CA C 52.662 0.000 . 663 60 60 MET CB C 59.471 0.000 . 664 60 60 MET CG C 60.279 0.000 . 665 60 60 MET CE C 73.323 0.000 . 666 60 60 MET N N 126.192 0.000 . 667 61 61 PRO HA H 2.698 0.000 . 668 61 61 PRO HB2 H 1.966 0.000 . 669 61 61 PRO HB3 H 1.544 0.000 . 670 61 61 PRO HG2 H 1.943 0.000 . 671 61 61 PRO HG3 H 1.943 0.000 . 672 61 61 PRO HD2 H 3.718 0.000 . 673 61 61 PRO HD3 H 3.421 0.000 . 674 61 61 PRO CA C 60.248 0.000 . 675 61 61 PRO CB C 58.362 0.000 . 676 61 61 PRO CG C 55.390 0.000 . 677 61 61 PRO CD C 50.078 0.000 . 678 62 62 PRO HA H 4.212 0.000 . 679 62 62 PRO HB2 H 1.627 0.000 . 680 62 62 PRO HB3 H 2.145 0.000 . 681 62 62 PRO HG2 H 1.935 0.000 . 682 62 62 PRO HG3 H 2.055 0.000 . 683 62 62 PRO HD2 H 2.945 0.000 . 684 62 62 PRO HD3 H 3.167 0.000 . 685 62 62 PRO CA C 61.914 0.000 . 686 62 62 PRO CB C 60.190 0.000 . 687 62 62 PRO CG C 55.896 0.000 . 688 62 62 PRO CD C 50.557 0.000 . 689 63 63 GLN H H 8.311 0.000 . 690 63 63 GLN HA H 4.097 0.000 . 691 63 63 GLN HB2 H 1.836 0.000 . 692 63 63 GLN HB3 H 2.087 0.000 . 693 63 63 GLN HG2 H 2.362 0.000 . 694 63 63 GLN HG3 H 2.362 0.000 . 695 63 63 GLN HE21 H 6.851 0.000 . 696 63 63 GLN HE22 H 7.585 0.000 . 697 63 63 GLN CA C 55.051 0.000 . 698 63 63 GLN CB C 57.870 0.000 . 699 63 63 GLN CG C 61.992 0.000 . 700 63 63 GLN N N 120.199 0.000 . 701 63 63 GLN NE2 N 125.138 0.000 . 702 64 64 ALA H H 8.334 0.000 . 703 64 64 ALA HA H 4.207 0.000 . 704 64 64 ALA HB H 1.344 0.000 . 705 64 64 ALA CA C 53.853 0.000 . 706 64 64 ALA CB C 73.963 0.000 . 707 64 64 ALA N N 123.595 0.000 . 708 65 65 GLY H H 9.200 0.000 . 709 65 65 GLY HA2 H 3.780 0.000 . 710 65 65 GLY HA3 H 4.370 0.000 . 711 65 65 GLY CA C 73.464 0.000 . 712 65 65 GLY N N 125.164 0.000 . 713 66 66 MET H H 8.309 0.000 . 714 66 66 MET HA H 4.886 0.000 . 715 66 66 MET HB2 H 2.397 0.000 . 716 66 66 MET HB3 H 1.954 0.000 . 717 66 66 MET HG2 H 2.313 0.000 . 718 66 66 MET HG3 H 2.493 0.000 . 719 66 66 MET HE H 2.050 0.000 . 720 66 66 MET CA C 54.500 0.000 . 721 66 66 MET CB C 59.677 0.000 . 722 66 66 MET CG C 60.534 0.000 . 723 66 66 MET CE C 73.043 0.000 . 724 66 66 MET N N 119.677 0.000 . 725 67 67 GLU H H 9.510 0.000 . 726 67 67 GLU HA H 3.866 0.000 . 727 67 67 GLU HB2 H 2.120 0.000 . 728 67 67 GLU HB3 H 2.120 0.000 . 729 67 67 GLU HG2 H 2.260 0.000 . 730 67 67 GLU HG3 H 2.588 0.000 . 731 67 67 GLU CA C 60.893 0.000 . 732 67 67 GLU CB C 56.684 0.000 . 733 67 67 GLU CG C 64.758 0.000 . 734 67 67 GLU N N 119.772 0.000 . 735 68 68 LYS H H 8.573 0.000 . 736 68 68 LYS HA H 4.499 0.000 . 737 68 68 LYS HB2 H 2.023 0.000 . 738 68 68 LYS HB3 H 1.729 0.000 . 739 68 68 LYS HG2 H 1.406 0.000 . 740 68 68 LYS HG3 H 1.479 0.000 . 741 68 68 LYS HD2 H 1.669 0.000 . 742 68 68 LYS HD3 H 1.669 0.000 . 743 68 68 LYS HE2 H 2.976 0.000 . 744 68 68 LYS HE3 H 2.976 0.000 . 745 68 68 LYS CA C 55.650 0.000 . 746 68 68 LYS CB C 59.515 0.000 . 747 68 68 LYS CG C 53.216 0.000 . 748 68 68 LYS CD C 57.060 0.000 . 749 68 68 LYS CE C 70.076 0.000 . 750 68 68 LYS N N 116.591 0.000 . 751 69 69 GLU H H 7.549 0.000 . 752 69 69 GLU HA H 4.373 0.000 . 753 69 69 GLU HB2 H 2.023 0.000 . 754 69 69 GLU HB3 H 2.023 0.000 . 755 69 69 GLU HG2 H 2.307 0.000 . 756 69 69 GLU HG3 H 2.379 0.000 . 757 69 69 GLU CA C 54.660 0.000 . 758 69 69 GLU CB C 57.464 0.000 . 759 69 69 GLU CG C 64.013 0.000 . 760 69 69 GLU N N 122.472 0.000 . 761 70 70 PRO HA H 4.380 0.000 . 762 70 70 PRO HB2 H 2.289 0.000 . 763 70 70 PRO HB3 H 1.787 0.000 . 764 70 70 PRO HG2 H 1.922 0.000 . 765 70 70 PRO HG3 H 2.062 0.000 . 766 70 70 PRO HD2 H 3.828 0.000 . 767 70 70 PRO HD3 H 3.586 0.000 . 768 70 70 PRO CA C 62.147 0.000 . 769 70 70 PRO CB C 60.027 0.000 . 770 70 70 PRO CG C 55.999 0.000 . 771 70 70 PRO CD C 50.440 0.000 . 772 71 71 VAL H H 8.673 0.000 . 773 71 71 VAL HA H 4.493 0.000 . 774 71 71 VAL HB H 1.863 0.000 . 775 71 71 VAL HG1 H 1.005 0.000 . 776 71 71 VAL HG2 H 0.916 0.000 . 777 71 71 VAL CA C 59.000 0.000 . 778 71 71 VAL CB C 59.909 0.000 . 779 71 71 VAL CG1 C 49.663 0.000 . 780 71 71 VAL CG2 C 75.655 0.000 . 781 71 71 VAL N N 118.625 0.000 . 782 72 72 PRO HA H 4.634 0.000 . 783 72 72 PRO HB2 H 2.336 0.000 . 784 72 72 PRO HB3 H 1.879 0.000 . 785 72 72 PRO HG2 H 2.041 0.000 . 786 72 72 PRO HG3 H 1.544 0.000 . 787 72 72 PRO HD2 H 3.760 0.000 . 788 72 72 PRO HD3 H 3.314 0.000 . 789 72 72 PRO CA C 63.337 0.000 . 790 72 72 PRO CB C 56.945 0.000 . 791 72 72 PRO CG C 55.201 0.000 . 792 72 72 PRO CD C 50.868 0.000 . 793 73 73 LEU H H 7.165 0.000 . 794 73 73 LEU HA H 4.481 0.000 . 795 73 73 LEU HB2 H 1.265 0.000 . 796 73 73 LEU HB3 H 1.169 0.000 . 797 73 73 LEU HG H 1.149 0.000 . 798 73 73 LEU HD1 H 0.617 0.000 . 799 73 73 LEU HD2 H 0.507 0.000 . 800 73 73 LEU CA C 53.367 0.000 . 801 73 73 LEU CB C 72.501 0.000 . 802 73 73 LEU CG C 55.311 0.000 . 803 73 73 LEU CD1 C 54.848 0.000 . 804 73 73 LEU CD2 C 50.995 0.000 . 805 73 73 LEU N N 119.683 0.000 . 806 74 74 GLN H H 9.337 0.000 . 807 74 74 GLN HA H 4.525 0.000 . 808 74 74 GLN HB2 H 2.128 0.000 . 809 74 74 GLN HB3 H 1.876 0.000 . 810 74 74 GLN HG2 H 2.401 0.000 . 811 74 74 GLN HG3 H 2.345 0.000 . 812 74 74 GLN HE21 H 6.841 0.000 . 813 74 74 GLN HE22 H 7.537 0.000 . 814 74 74 GLN CA C 53.399 0.000 . 815 74 74 GLN CB C 59.539 0.000 . 816 74 74 GLN CG C 61.589 0.000 . 817 74 74 GLN N N 121.748 0.000 . 818 74 74 GLN NE2 N 124.927 0.000 . 819 75 75 HIS H H 8.830 0.000 . 820 75 75 HIS HA H 4.157 0.000 . 821 75 75 HIS HB2 H 3.020 0.000 . 822 75 75 HIS HB3 H 3.051 0.000 . 823 75 75 HIS HD1 H 10.635 0.000 . 824 75 75 HIS HD2 H 6.948 0.000 . 825 75 75 HIS HE1 H 7.582 0.000 . 826 75 75 HIS CA C 59.038 0.000 . 827 75 75 HIS CB C 59.557 0.000 . 828 75 75 HIS CD2 C 62.203 0.000 . 829 75 75 HIS CE1 C 54.806 0.000 . 830 75 75 HIS N N 119.038 0.000 . 831 76 76 GLY H H 8.767 0.000 . 832 76 76 GLY HA2 H 3.385 0.000 . 833 76 76 GLY HA3 H 4.118 0.000 . 834 76 76 GLY CA C 72.789 0.000 . 835 76 76 GLY N N 116.469 0.000 . 836 77 77 ASP H H 8.130 0.000 . 837 77 77 ASP HA H 4.647 0.000 . 838 77 77 ASP HB2 H 2.485 0.000 . 839 77 77 ASP HB3 H 2.962 0.000 . 840 77 77 ASP CA C 55.530 0.000 . 841 77 77 ASP CB C 69.992 0.000 . 842 77 77 ASP N N 121.741 0.000 . 843 78 78 ARG H H 8.349 0.000 . 844 78 78 ARG HA H 5.336 0.000 . 845 78 78 ARG HB2 H 1.710 0.000 . 846 78 78 ARG HB3 H 1.817 0.000 . 847 78 78 ARG HG2 H 1.485 0.000 . 848 78 78 ARG HG3 H 1.662 0.000 . 849 78 78 ARG HD2 H 3.103 0.000 . 850 78 78 ARG HD3 H 3.103 0.000 . 851 78 78 ARG CA C 54.360 0.000 . 852 78 78 ARG CB C 60.210 0.000 . 853 78 78 ARG CG C 55.406 0.000 . 854 78 78 ARG CD C 71.743 0.000 . 855 78 78 ARG N N 117.852 0.000 . 856 79 79 ILE H H 9.002 0.000 . 857 79 79 ILE HA H 5.252 0.000 . 858 79 79 ILE HB H 2.122 0.000 . 859 79 79 ILE HG12 H 1.342 0.000 . 860 79 79 ILE HG13 H 1.070 0.000 . 861 79 79 ILE HG2 H 0.869 0.000 . 862 79 79 ILE HD1 H 0.660 0.000 . 863 79 79 ILE CA C 59.321 0.000 . 864 79 79 ILE CB C 68.710 0.000 . 865 79 79 ILE CG1 C 54.985 0.000 . 866 79 79 ILE CG2 C 75.138 0.000 . 867 79 79 ILE CD1 C 69.946 0.000 . 868 79 79 ILE N N 119.389 0.000 . 869 80 80 THR H H 9.009 0.000 . 870 80 80 THR HA H 5.363 0.000 . 871 80 80 THR HB H 3.966 0.000 . 872 80 80 THR HG1 H 3.523 0.000 . 873 80 80 THR HG2 H 1.011 0.000 . 874 80 80 THR CA C 59.609 0.000 . 875 80 80 THR CB C 71.177 0.000 . 876 80 80 THR CG2 C 49.292 0.000 . 877 80 80 THR N N 116.678 0.000 . 878 81 81 ILE H H 8.828 0.000 . 879 81 81 ILE HA H 4.789 0.000 . 880 81 81 ILE HB H 1.590 0.000 . 881 81 81 ILE HG12 H 1.009 0.000 . 882 81 81 ILE HG13 H 1.146 0.000 . 883 81 81 ILE HG2 H 0.561 0.000 . 884 81 81 ILE HD1 H 0.589 0.000 . 885 81 81 ILE CA C 58.354 0.000 . 886 81 81 ILE CB C 66.894 0.000 . 887 81 81 ILE CG1 C 55.839 0.000 . 888 81 81 ILE CG2 C 73.653 0.000 . 889 81 81 ILE CD1 C 70.023 0.000 . 890 81 81 ILE N N 122.867 0.000 . 891 82 82 GLU H H 9.050 0.000 . 892 82 82 GLU HA H 4.294 0.000 . 893 82 82 GLU HB2 H 1.803 0.000 . 894 82 82 GLU HB3 H 1.803 0.000 . 895 82 82 GLU HG2 H 2.099 0.000 . 896 82 82 GLU HG3 H 1.872 0.000 . 897 82 82 GLU CA C 54.121 0.000 . 898 82 82 GLU CB C 59.198 0.000 . 899 82 82 GLU CG C 63.704 0.000 . 900 82 82 GLU N N 117.213 0.000 . 901 83 83 ILE H H 7.896 0.000 . 902 83 83 ILE HA H 4.178 0.000 . 903 83 83 ILE HB H 1.688 0.000 . 904 83 83 ILE HG12 H 0.773 0.000 . 905 83 83 ILE HG13 H 1.546 0.000 . 906 83 83 ILE HG2 H 0.875 0.000 . 907 83 83 ILE HD1 H 0.780 0.000 . 908 83 83 ILE CA C 61.483 0.000 . 909 83 83 ILE CB C 65.926 0.000 . 910 83 83 ILE CG1 C 56.730 0.000 . 911 83 83 ILE CG2 C 73.759 0.000 . 912 83 83 ILE CD1 C 69.863 0.000 . 913 83 83 ILE N N 125.378 0.000 . 914 84 84 LEU H H 9.019 0.000 . 915 84 84 LEU HA H 4.234 0.000 . 916 84 84 LEU HB2 H 1.517 0.000 . 917 84 84 LEU HB3 H 1.517 0.000 . 918 84 84 LEU HG H 1.463 0.000 . 919 84 84 LEU HD1 H 0.798 0.000 . 920 84 84 LEU HD2 H 0.760 0.000 . 921 84 84 LEU CA C 54.850 0.000 . 922 84 84 LEU CB C 70.354 0.000 . 923 84 84 LEU CG C 54.751 0.000 . 924 84 84 LEU CD1 C 53.108 0.000 . 925 84 84 LEU CD2 C 50.417 0.000 . 926 84 84 LEU N N 119.825 0.000 . 927 85 85 LYS H H 8.176 0.000 . 928 85 85 LYS HA H 4.230 0.000 . 929 85 85 LYS HB2 H 1.819 0.000 . 930 85 85 LYS HB3 H 1.726 0.000 . 931 85 85 LYS HG2 H 1.453 0.000 . 932 85 85 LYS HG3 H 1.453 0.000 . 933 85 85 LYS HD2 H 1.652 0.000 . 934 85 85 LYS HD3 H 1.652 0.000 . 935 85 85 LYS HE2 H 2.974 0.000 . 936 85 85 LYS HE3 H 2.974 0.000 . 937 85 85 LYS CA C 56.306 0.000 . 938 85 85 LYS CB C 61.105 0.000 . 939 85 85 LYS CG C 52.700 0.000 . 940 85 85 LYS CD C 56.827 0.000 . 941 85 85 LYS CE C 70.170 0.000 . 942 85 85 LYS N N 119.072 0.000 . 943 86 86 GLY H H 7.765 0.000 . 944 86 86 GLY HA2 H 3.728 0.000 . 945 86 86 GLY HA3 H 3.728 0.000 . 946 86 86 GLY CA C 74.178 0.000 . 947 86 86 GLY N N 116.006 0.000 . stop_ save_