data_7401 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full-sequence computational design and solution structure of a thermostable protein variant ; _BMRB_accession_number 7401 _BMRB_flat_file_name bmr7401.str _Entry_type original _Submission_date 2007-08-30 _Accession_date 2007-09-04 _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 Shah P. S. . 2 Hom G. K. . 3 Ross S. A. . 4 Lassila J. K. . 5 Crowhurst K. A. . 6 Mayo S. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 665 "13C chemical shifts" 512 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-15 original author . stop_ _Original_release_date 2007-10-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Full-sequence Computational Design and Solution Structure of a Thermostable Protein Variant ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17628593 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shah P. S. . 2 Hom G. K. . 3 Ross S. A. . 4 Lassila J. K. . 5 Crowhurst K. A. . 6 Mayo S. L. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 372 _Journal_issue 1 _Journal_ASTM JMOBAK _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 6 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'designed engrailed homeodomain variant UVF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'designed engrailed homeodomain variant UVF' $designed_engrailed_homeodomain_variant_UVF 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_designed_engrailed_homeodomain_variant_UVF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common designed_engrailed_homeodomain_variant_UVF _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; MKQWSENVEEKLKEFVKRHQ RITQEELHQYAQRLGLNEEA IRQFFEEFEQRK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLN 4 TRP 5 SER 6 GLU 7 ASN 8 VAL 9 GLU 10 GLU 11 LYS 12 LEU 13 LYS 14 GLU 15 PHE 16 VAL 17 LYS 18 ARG 19 HIS 20 GLN 21 ARG 22 ILE 23 THR 24 GLN 25 GLU 26 GLU 27 LEU 28 HIS 29 GLN 30 TYR 31 ALA 32 GLN 33 ARG 34 LEU 35 GLY 36 LEU 37 ASN 38 GLU 39 GLU 40 ALA 41 ILE 42 ARG 43 GLN 44 PHE 45 PHE 46 GLU 47 GLU 48 PHE 49 GLU 50 GLN 51 ARG 52 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2P6J "Full-Sequence Computational Design And Solution Structure Of A Thermostable Protein Variant" 100.00 52 100.00 100.00 1.20e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $designed_engrailed_homeodomain_variant_UVF . . . . not applicable 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 $designed_engrailed_homeodomain_variant_UVF 'recombinant technology' bacteria Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uniform (random) labeling with 13C, 15N: U-13C, U-15N, 95% H2O, 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $designed_engrailed_homeodomain_variant_UVF 1.0 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Uniform (random) labeling with 15N: U-15N, 95% H2O, 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $designed_engrailed_homeodomain_variant_UVF 1.0 mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Uniform (random) labeling with 13C, 15N: U-13C, U-15N, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $designed_engrailed_homeodomain_variant_UVF 1.0 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.0 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A. et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Nilges, M. et al.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_aliphatic_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'aliphatic 3D_13C-separated_NOESY' _Sample_label $sample_1 save_ save_aromatic_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 3D_13C-separated_NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_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 'ionic strength' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 293 . 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 H2O C 13 protons ppm . . . . . . . H2O H 1 protons ppm . . . . . . 1.0 H2O N 15 protons ppm . . . . . . . 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 'aliphatic 3D_13C-separated_NOESY' 'aromatic 3D_13C-separated_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 'designed engrailed homeodomain variant UVF' _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 MET HA H 4.070 0.0 . 2 1 1 MET HB2 H 2.098 0.0 . 3 1 1 MET HB3 H 2.098 0.0 . 4 1 1 MET HE H 2.046 0.0 . 5 1 1 MET HG2 H 2.526 0.0 . 6 1 1 MET HG3 H 2.526 0.0 . 7 1 1 MET C C 172.249 0.0 . 8 1 1 MET CA C 54.783 0.0 . 9 1 1 MET CB C 32.700 0.0 . 10 1 1 MET CE C 16.720 0.0 . 11 1 1 MET CG C 30.630 0.0 . 12 2 2 LYS HA H 4.103 0.0 . 13 2 2 LYS HB2 H 1.495 0.0 . 14 2 2 LYS HB3 H 1.369 0.0 . 15 2 2 LYS HD2 H 1.550 0.0 . 16 2 2 LYS HD3 H 1.550 0.0 . 17 2 2 LYS HE2 H 2.874 0.0 . 18 2 2 LYS HE3 H 2.874 0.0 . 19 2 2 LYS HG2 H 1.222 0.0 . 20 2 2 LYS HG3 H 1.222 0.0 . 21 2 2 LYS C C 176.083 0.0 . 22 2 2 LYS CA C 56.02 0.0 . 23 2 2 LYS CB C 32.875 0.0 . 24 2 2 LYS CD C 29.070 0.0 . 25 2 2 LYS CE C 41.694 0.0 . 26 2 2 LYS CG C 24.64 0.0 . 27 2 2 LYS N N 124.454 0.0 . 28 3 3 GLN HA H 4.193 0.0 . 29 3 3 GLN HB2 H 2.078 0.0 . 30 3 3 GLN HB3 H 1.750 0.0 . 31 3 3 GLN HG2 H 2.212 0.0 . 32 3 3 GLN HG3 H 2.212 0.0 . 33 3 3 GLN C C 174.705 0.0 . 34 3 3 GLN CA C 55.763 0.0 . 35 3 3 GLN CB C 29.189 0.0 . 36 3 3 GLN CG C 33.909 0.0 . 37 3 3 GLN N N 121.385 0.0 . 38 3 3 GLN NE2 N 111.767 0.0 . 39 4 4 TRP HA H 4.764 0.0 . 40 4 4 TRP HB2 H 3.380 0.0 . 41 4 4 TRP HB3 H 3.141 0.0 . 42 4 4 TRP HD1 H 7.279 0.0 . 43 4 4 TRP HE3 H 7.453 0.0 . 44 4 4 TRP HH2 H 7.033 0.0 . 45 4 4 TRP HZ2 H 7.419 0.0 . 46 4 4 TRP HZ3 H 7.080 0.0 . 47 4 4 TRP C C 175.314 0.0 . 48 4 4 TRP CA C 56.304 0.0 . 49 4 4 TRP CB C 30.031 0.0 . 50 4 4 TRP CD1 C 127.221 0.0 . 51 4 4 TRP CE3 C 120.447 0.0 . 52 4 4 TRP CH2 C 123.940 0.0 . 53 4 4 TRP CZ2 C 114.643 0.0 . 54 4 4 TRP CZ3 C 121.894 0.0 . 55 4 4 TRP N N 118.965 0.0 . 56 4 4 TRP NE1 N 130.794 0.0 . 57 5 5 SER HA H 4.412 0.0 . 58 5 5 SER HB2 H 4.167 0.0 . 59 5 5 SER HB3 H 3.934 0.0 . 60 5 5 SER C C 174.822 0.0 . 61 5 5 SER CA C 57.659 0.0 . 62 5 5 SER CB C 64.560 0.0 . 63 5 5 SER N N 116.156 0.0 . 64 6 6 GLU HA H 4.188 0.0 . 65 6 6 GLU HB2 H 2.065 0.0 . 66 6 6 GLU HB3 H 2.065 0.0 . 67 6 6 GLU HG2 H 2.358 0.0 . 68 6 6 GLU HG3 H 2.358 0.0 . 69 6 6 GLU C C 177.898 0.0 . 70 6 6 GLU CA C 58.647 0.0 . 71 6 6 GLU CB C 29.381 0.0 . 72 6 6 GLU CG C 36.250 0.0 . 73 6 6 GLU N N 122.252 0.0 . 74 7 7 ASN HA H 4.498 0.0 . 75 7 7 ASN HB2 H 2.814 0.0 . 76 7 7 ASN HB3 H 2.751 0.0 . 77 7 7 ASN C C 177.119 0.0 . 78 7 7 ASN CA C 55.562 0.0 . 79 7 7 ASN CB C 38.411 0.0 . 80 7 7 ASN N N 117.705 0.0 . 81 7 7 ASN ND2 N 113.057 0.0 . 82 8 8 VAL HA H 3.522 0.0 . 83 8 8 VAL HB H 2.108 0.0 . 84 8 8 VAL HG1 H 0.649 0.0 . 85 8 8 VAL HG2 H 0.961 0.0 . 86 8 8 VAL C C 176.875 0.0 . 87 8 8 VAL CA C 66.242 0.0 . 88 8 8 VAL CB C 31.54 0.0 . 89 8 8 VAL CG1 C 21.589 0.0 . 90 8 8 VAL CG2 C 23.086 0.0 . 91 8 8 VAL N N 120.856 0.0 . 92 9 9 GLU HA H 3.639 0.0 . 93 9 9 GLU HB2 H 2.260 0.0 . 94 9 9 GLU HB3 H 2.260 0.0 . 95 9 9 GLU HG2 H 2.296 0.0 . 96 9 9 GLU HG3 H 2.296 0.0 . 97 9 9 GLU C C 178.193 0.0 . 98 9 9 GLU CA C 60.060 0.0 . 99 9 9 GLU CB C 29.202 0.0 . 100 9 9 GLU CG C 36.618 0.0 . 101 9 9 GLU N N 120.715 0.0 . 102 10 10 GLU HA H 3.998 0.0 . 103 10 10 GLU HB2 H 2.121 0.0 . 104 10 10 GLU HB3 H 2.121 0.0 . 105 10 10 GLU HG2 H 2.390 0.0 . 106 10 10 GLU HG3 H 2.390 0.0 . 107 10 10 GLU C C 179.299 0.0 . 108 10 10 GLU CA C 59.136 0.0 . 109 10 10 GLU CB C 29.148 0.0 . 110 10 10 GLU CG C 35.911 0.0 . 111 10 10 GLU N N 117.601 0.0 . 112 11 11 LYS HA H 4.087 0.0 . 113 11 11 LYS HB2 H 1.940 0.0 . 114 11 11 LYS HB3 H 1.910 0.0 . 115 11 11 LYS HD2 H 1.550 0.0 . 116 11 11 LYS HD3 H 1.550 0.0 . 117 11 11 LYS HE2 H 2.945 0.0 . 118 11 11 LYS HE3 H 2.945 0.0 . 119 11 11 LYS HG2 H 1.609 0.0 . 120 11 11 LYS HG3 H 1.490 0.0 . 121 11 11 LYS C C 180.140 0.0 . 122 11 11 LYS CA C 59.084 0.0 . 123 11 11 LYS CB C 32.279 0.0 . 124 11 11 LYS CD C 29.204 0.0 . 125 11 11 LYS CE C 41.925 0.0 . 126 11 11 LYS CG C 25.476 0.0 . 127 11 11 LYS N N 119.484 0.0 . 128 12 12 LEU HA H 4.003 0.0 . 129 12 12 LEU HB2 H 1.405 0.0 . 130 12 12 LEU HB3 H 1.007 0.0 . 131 12 12 LEU HD1 H 0.253 0.0 . 132 12 12 LEU HD2 H -0.041 0.0 . 133 12 12 LEU HG H 1.270 0.0 . 134 12 12 LEU C C 178.395 0.0 . 135 12 12 LEU CA C 57.927 0.0 . 136 12 12 LEU CB C 41.211 0.0 . 137 12 12 LEU CD1 C 23.407 0.0 . 138 12 12 LEU CD2 C 24.445 0.0 . 139 12 12 LEU CG C 26.40 0.0 . 140 12 12 LEU N N 121.629 0.0 . 141 13 13 LYS HA H 3.877 0.0 . 142 13 13 LYS HB2 H 1.963 0.0 . 143 13 13 LYS HB3 H 1.847 0.0 . 144 13 13 LYS HD2 H 1.740 0.0 . 145 13 13 LYS HD3 H 1.740 0.0 . 146 13 13 LYS HE2 H 2.892 0.0 . 147 13 13 LYS HE3 H 2.892 0.0 . 148 13 13 LYS HG2 H 1.726 0.0 . 149 13 13 LYS HG3 H 1.342 0.0 . 150 13 13 LYS C C 179.394 0.0 . 151 13 13 LYS CA C 60.306 0.0 . 152 13 13 LYS CB C 32.396 0.0 . 153 13 13 LYS CD C 29.839 0.0 . 154 13 13 LYS CE C 41.9 0.0 . 155 13 13 LYS CG C 26.249 0.0 . 156 13 13 LYS N N 118.621 0.0 . 157 14 14 GLU HA H 4.028 0.0 . 158 14 14 GLU HB2 H 2.110 0.0 . 159 14 14 GLU HB3 H 2.110 0.0 . 160 14 14 GLU HG2 H 2.337 0.0 . 161 14 14 GLU HG3 H 2.337 0.0 . 162 14 14 GLU C C 177.980 0.0 . 163 14 14 GLU CA C 58.877 0.0 . 164 14 14 GLU CB C 29.272 0.0 . 165 14 14 GLU CG C 35.859 0.0 . 166 14 14 GLU N N 119.195 0.0 . 167 15 15 PHE HA H 4.116 0.0 . 168 15 15 PHE HB2 H 3.108 0.0 . 169 15 15 PHE HB3 H 3.076 0.0 . 170 15 15 PHE HD1 H 6.634 0.0 . 171 15 15 PHE HD2 H 6.644 0.0 . 172 15 15 PHE HE1 H 6.681 0.0 . 173 15 15 PHE HE2 H 6.681 0.0 . 174 15 15 PHE HZ H 6.632 0.0 . 175 15 15 PHE C C 178.967 0.0 . 176 15 15 PHE CA C 61.871 0.0 . 177 15 15 PHE CB C 39.536 0.0 . 178 15 15 PHE CD1 C 131.295 0.0 . 179 15 15 PHE CD2 C 131.295 0.0 . 180 15 15 PHE CE1 C 130.486 0.0 . 181 15 15 PHE CE2 C 130.486 0.0 . 182 15 15 PHE CZ C 128.847 0.0 . 183 15 15 PHE N N 120.395 0.0 . 184 16 16 VAL HA H 3.576 0.0 . 185 16 16 VAL HB H 2.134 0.0 . 186 16 16 VAL HG1 H 0.925 0.0 . 187 16 16 VAL HG2 H 1.057 0.0 . 188 16 16 VAL C C 177.758 0.0 . 189 16 16 VAL CA C 65.861 0.0 . 190 16 16 VAL CB C 31.660 0.0 . 191 16 16 VAL CG1 C 21.523 0.0 . 192 16 16 VAL CG2 C 22.830 0.0 . 193 16 16 VAL N N 118.358 0.0 . 194 17 17 LYS HA H 3.995 0.0 . 195 17 17 LYS HB2 H 1.894 0.0 . 196 17 17 LYS HB3 H 1.894 0.0 . 197 17 17 LYS HD2 H 1.670 0.0 . 198 17 17 LYS HD3 H 1.670 0.0 . 199 17 17 LYS HE2 H 2.940 0.0 . 200 17 17 LYS HE3 H 2.940 0.0 . 201 17 17 LYS HG2 H 1.570 0.0 . 202 17 17 LYS HG3 H 1.434 0.0 . 203 17 17 LYS C C 178.125 0.0 . 204 17 17 LYS CA C 58.726 0.0 . 205 17 17 LYS CB C 32.484 0.0 . 206 17 17 LYS CD C 29.513 0.0 . 207 17 17 LYS CE C 41.95 0.0 . 208 17 17 LYS CG C 25.157 0.0 . 209 17 17 LYS N N 119.329 0.0 . 210 18 18 ARG HA H 4.123 0.0 . 211 18 18 ARG HB2 H 1.619 0.0 . 212 18 18 ARG HB3 H 1.522 0.0 . 213 18 18 ARG HD2 H 3.054 0.0 . 214 18 18 ARG HD3 H 3.054 0.0 . 215 18 18 ARG HG2 H 1.616 0.0 . 216 18 18 ARG HG3 H 1.519 0.0 . 217 18 18 ARG C C 175.673 0.0 . 218 18 18 ARG CA C 56.010 0.0 . 219 18 18 ARG CB C 30.610 0.0 . 220 18 18 ARG CD C 43.193 0.0 . 221 18 18 ARG CG C 27.467 0.0 . 222 18 18 ARG N N 114.952 0.0 . 223 18 18 ARG NE N 84.988 0.0 . 224 19 19 HIS HA H 4.574 0.0 . 225 19 19 HIS HB2 H 2.970 0.0 . 226 19 19 HIS HB3 H 2.541 0.0 . 227 19 19 HIS HD2 H 6.872 0.0 . 228 19 19 HIS HE1 H 8.169 0.0 . 229 19 19 HIS C C 173.395 0.0 . 230 19 19 HIS CA C 54.907 0.0 . 231 19 19 HIS CB C 28.36 0.0 . 232 19 19 HIS CD2 C 119.809 0.0 . 233 19 19 HIS CE1 C 135.262 0.0 . 234 19 19 HIS N N 118.364 0.0 . 235 20 20 GLN HA H 4.190 0.0 . 236 20 20 GLN HB2 H 2.075 0.0 . 237 20 20 GLN HB3 H 1.971 0.0 . 238 20 20 GLN HG2 H 2.360 0.0 . 239 20 20 GLN HG3 H 2.360 0.0 . 240 20 20 GLN C C 176.511 0.0 . 241 20 20 GLN CA C 57.663 0.0 . 242 20 20 GLN CB C 29.202 0.0 . 243 20 20 GLN CG C 34.219 0.0 . 244 20 20 GLN N N 119.849 0.0 . 245 20 20 GLN NE2 N 112.964 0.0 . 246 21 21 ARG HA H 4.421 0.0 . 247 21 21 ARG HB2 H 1.894 0.0 . 248 21 21 ARG HB3 H 1.732 0.0 . 249 21 21 ARG HD2 H 3.178 0.0 . 250 21 21 ARG HD3 H 3.178 0.0 . 251 21 21 ARG HG2 H 1.560 0.0 . 252 21 21 ARG HG3 H 1.530 0.0 . 253 21 21 ARG C C 175.494 0.0 . 254 21 21 ARG CA C 55.265 0.0 . 255 21 21 ARG CB C 29.700 0.0 . 256 21 21 ARG CD C 43.249 0.0 . 257 21 21 ARG CG C 27.12 0.0 . 258 21 21 ARG N N 118.830 0.0 . 259 21 21 ARG NE N 84.645 0.0 . 260 22 22 ILE HA H 4.391 0.0 . 261 22 22 ILE HB H 1.881 0.0 . 262 22 22 ILE HD1 H 0.696 0.0 . 263 22 22 ILE HG12 H 1.523 0.0 . 264 22 22 ILE HG13 H 1.232 0.0 . 265 22 22 ILE HG2 H 0.849 0.0 . 266 22 22 ILE C C 175.243 0.0 . 267 22 22 ILE CA C 60.355 0.0 . 268 22 22 ILE CB C 39.777 0.0 . 269 22 22 ILE CD1 C 14.874 0.0 . 270 22 22 ILE CG1 C 27.9 0.0 . 271 22 22 ILE CG2 C 17.640 0.0 . 272 22 22 ILE N N 122.192 0.0 . 273 23 23 THR HA H 4.615 0.0 . 274 23 23 THR HB H 4.715 0.0 . 275 23 23 THR HG2 H 1.325 0.0 . 276 23 23 THR C C 175.346 0.0 . 277 23 23 THR CA C 60.160 0.0 . 278 23 23 THR CB C 71.388 0.0 . 279 23 23 THR CG2 C 21.655 0.0 . 280 23 23 THR N N 116.544 0.0 . 281 24 24 GLN HA H 3.838 0.0 . 282 24 24 GLN HB2 H 1.977 0.0 . 283 24 24 GLN HB3 H 1.977 0.0 . 284 24 24 GLN HG2 H 2.233 0.0 . 285 24 24 GLN HG3 H 2.233 0.0 . 286 24 24 GLN C C 178.403 0.0 . 287 24 24 GLN CA C 59.366 0.0 . 288 24 24 GLN CB C 27.928 0.0 . 289 24 24 GLN CG C 33.887 0.0 . 290 24 24 GLN N N 121.425 0.0 . 291 24 24 GLN NE2 N 112.231 0.0 . 292 25 25 GLU HA H 4.071 0.0 . 293 25 25 GLU HB2 H 2.060 0.0 . 294 25 25 GLU HB3 H 1.929 0.0 . 295 25 25 GLU HG2 H 2.365 0.0 . 296 25 25 GLU HG3 H 2.268 0.0 . 297 25 25 GLU C C 179.068 0.0 . 298 25 25 GLU CA C 59.886 0.0 . 299 25 25 GLU CB C 28.885 0.0 . 300 25 25 GLU CG C 36.372 0.0 . 301 25 25 GLU N N 119.131 0.0 . 302 26 26 GLU HA H 4.011 0.0 . 303 26 26 GLU HB2 H 2.318 0.0 . 304 26 26 GLU HB3 H 1.927 0.0 . 305 26 26 GLU HG2 H 2.326 0.0 . 306 26 26 GLU HG3 H 2.326 0.0 . 307 26 26 GLU C C 179.745 0.0 . 308 26 26 GLU CA C 59.105 0.0 . 309 26 26 GLU CB C 29.905 0.0 . 310 26 26 GLU CG C 36.873 0.0 . 311 26 26 GLU N N 120.177 0.0 . 312 27 27 LEU HA H 4.016 0.0 . 313 27 27 LEU HB2 H 1.864 0.0 . 314 27 27 LEU HB3 H 1.648 0.0 . 315 27 27 LEU HD1 H 0.798 0.0 . 316 27 27 LEU HD2 H 0.870 0.0 . 317 27 27 LEU HG H 1.600 0.0 . 318 27 27 LEU C C 177.931 0.0 . 319 27 27 LEU CA C 58.020 0.0 . 320 27 27 LEU CB C 41.538 0.0 . 321 27 27 LEU CD1 C 25.242 0.0 . 322 27 27 LEU CD2 C 24.365 0.0 . 323 27 27 LEU CG C 27.464 0.0 . 324 27 27 LEU N N 121.600 0.0 . 325 28 28 HIS HA H 4.078 0.0 . 326 28 28 HIS HB2 H 3.373 0.0 . 327 28 28 HIS HB3 H 3.373 0.0 . 328 28 28 HIS HD2 H 7.171 0.0 . 329 28 28 HIS HE1 H 8.502 0.0 . 330 28 28 HIS C C 176.898 0.0 . 331 28 28 HIS CA C 59.44 0.0 . 332 28 28 HIS CB C 28.263 0.0 . 333 28 28 HIS CD2 C 119.747 0.0 . 334 28 28 HIS CE1 C 136.269 0.0 . 335 28 28 HIS N N 117.889 0.0 . 336 29 29 GLN HA H 4.015 0.0 . 337 29 29 GLN HB2 H 2.177 0.0 . 338 29 29 GLN HB3 H 2.096 0.0 . 339 29 29 GLN HG2 H 2.546 0.0 . 340 29 29 GLN HG3 H 2.364 0.0 . 341 29 29 GLN C C 178.391 0.0 . 342 29 29 GLN CA C 58.731 0.0 . 343 29 29 GLN CB C 28.341 0.0 . 344 29 29 GLN CG C 34.082 0.0 . 345 29 29 GLN N N 117.611 0.0 . 346 29 29 GLN NE2 N 111.984 0.0 . 347 30 30 TYR HA H 4.007 0.0 . 348 30 30 TYR HB2 H 2.740 0.0 . 349 30 30 TYR HB3 H 2.439 0.0 . 350 30 30 TYR HD1 H 6.447 0.0 . 351 30 30 TYR HD2 H 6.447 0.0 . 352 30 30 TYR HE1 H 6.356 0.0 . 353 30 30 TYR HE2 H 6.356 0.0 . 354 30 30 TYR C C 176.952 0.0 . 355 30 30 TYR CA C 61.096 0.0 . 356 30 30 TYR CB C 38.272 0.0 . 357 30 30 TYR CD1 C 132.028 0.0 . 358 30 30 TYR CD2 C 132.028 0.0 . 359 30 30 TYR CE1 C 117.657 0.0 . 360 30 30 TYR CE2 C 117.657 0.0 . 361 30 30 TYR N N 120.981 0.0 . 362 31 31 ALA HA H 3.528 0.0 . 363 31 31 ALA HB H 1.282 0.0 . 364 31 31 ALA C C 179.382 0.0 . 365 31 31 ALA CA C 55.087 0.0 . 366 31 31 ALA CB C 18.091 0.0 . 367 31 31 ALA N N 119.500 0.0 . 368 32 32 GLN HA H 4.030 0.0 . 369 32 32 GLN HB2 H 2.004 0.0 . 370 32 32 GLN HB3 H 2.004 0.0 . 371 32 32 GLN HG2 H 2.340 0.0 . 372 32 32 GLN HG3 H 2.201 0.0 . 373 32 32 GLN C C 180.078 0.0 . 374 32 32 GLN CA C 58.744 0.0 . 375 32 32 GLN CB C 28.502 0.0 . 376 32 32 GLN CG C 34.183 0.0 . 377 32 32 GLN N N 116.487 0.0 . 378 32 32 GLN NE2 N 111.803 0.0 . 379 33 33 ARG HA H 3.986 0.0 . 380 33 33 ARG HB2 H 1.824 0.0 . 381 33 33 ARG HB3 H 1.824 0.0 . 382 33 33 ARG HD2 H 3.111 0.0 . 383 33 33 ARG HD3 H 3.111 0.0 . 384 33 33 ARG HG2 H 1.740 0.0 . 385 33 33 ARG HG3 H 1.576 0.0 . 386 33 33 ARG C C 178.198 0.0 . 387 33 33 ARG CA C 58.733 0.0 . 388 33 33 ARG CB C 29.583 0.0 . 389 33 33 ARG CD C 43.596 0.0 . 390 33 33 ARG CG C 27.596 0.0 . 391 33 33 ARG N N 121.286 0.0 . 392 33 33 ARG NE N 84.347 0.0 . 393 34 34 LEU HA H 4.084 0.0 . 394 34 34 LEU HB2 H 1.489 0.0 . 395 34 34 LEU HB3 H 1.387 0.0 . 396 34 34 LEU HD1 H 0.401 0.0 . 397 34 34 LEU HD2 H 0.553 0.0 . 398 34 34 LEU HG H 1.214 0.0 . 399 34 34 LEU C C 177.110 0.0 . 400 34 34 LEU CA C 54.828 0.0 . 401 34 34 LEU CB C 42.087 0.0 . 402 34 34 LEU CD1 C 25.977 0.0 . 403 34 34 LEU CD2 C 22.278 0.0 . 404 34 34 LEU CG C 26.390 0.0 . 405 34 34 LEU N N 117.225 0.0 . 406 35 35 GLY HA2 H 4.074 0.0 . 407 35 35 GLY HA3 H 3.715 0.0 . 408 35 35 GLY C C 174.465 0.0 . 409 35 35 GLY CA C 45.422 0.0 . 410 35 35 GLY N N 107.041 0.0 . 411 36 36 LEU HA H 4.424 0.0 . 412 36 36 LEU HB2 H 1.427 0.0 . 413 36 36 LEU HB3 H 1.261 0.0 . 414 36 36 LEU HD1 H 0.521 0.0 . 415 36 36 LEU HD2 H 0.619 0.0 . 416 36 36 LEU HG H 1.47 0.0 . 417 36 36 LEU C C 176.067 0.0 . 418 36 36 LEU CA C 54.436 0.0 . 419 36 36 LEU CB C 43.277 0.0 . 420 36 36 LEU CD1 C 25.356 0.0 . 421 36 36 LEU CD2 C 23.538 0.0 . 422 36 36 LEU CG C 27.914 0.0 . 423 36 36 LEU N N 120.082 0.0 . 424 37 37 ASN HA H 4.647 0.0 . 425 37 37 ASN HB2 H 3.192 0.0 . 426 37 37 ASN HB3 H 2.926 0.0 . 427 37 37 ASN C C 175.291 0.0 . 428 37 37 ASN CA C 51.952 0.0 . 429 37 37 ASN CB C 38.619 0.0 . 430 37 37 ASN N N 119.435 0.0 . 431 37 37 ASN ND2 N 112.374 0.0 . 432 38 38 GLU HA H 3.834 0.0 . 433 38 38 GLU HB2 H 2.056 0.0 . 434 38 38 GLU HB3 H 2.056 0.0 . 435 38 38 GLU HG2 H 2.362 0.0 . 436 38 38 GLU HG3 H 2.362 0.0 . 437 38 38 GLU C C 178.574 0.0 . 438 38 38 GLU CA C 59.918 0.0 . 439 38 38 GLU CB C 29.425 0.0 . 440 38 38 GLU CG C 36.238 0.0 . 441 38 38 GLU N N 120.477 0.0 . 442 39 39 GLU HA H 4.116 0.0 . 443 39 39 GLU HB2 H 2.086 0.0 . 444 39 39 GLU HB3 H 1.992 0.0 . 445 39 39 GLU HG2 H 2.318 0.0 . 446 39 39 GLU HG3 H 2.318 0.0 . 447 39 39 GLU C C 178.419 0.0 . 448 39 39 GLU CA C 59.2 0.0 . 449 39 39 GLU CB C 28.744 0.0 . 450 39 39 GLU CG C 36.222 0.0 . 451 39 39 GLU N N 119.763 0.0 . 452 40 40 ALA HA H 4.241 0.0 . 453 40 40 ALA HB H 1.569 0.0 . 454 40 40 ALA C C 180.221 0.0 . 455 40 40 ALA CA C 54.770 0.0 . 456 40 40 ALA CB C 18.774 0.0 . 457 40 40 ALA N N 122.659 0.0 . 458 41 41 ILE HA H 3.475 0.0 . 459 41 41 ILE HB H 1.816 0.0 . 460 41 41 ILE HD1 H 0.519 0.0 . 461 41 41 ILE HG12 H 1.830 0.0 . 462 41 41 ILE HG13 H 1.716 0.0 . 463 41 41 ILE HG2 H 0.628 0.0 . 464 41 41 ILE C C 177.050 0.0 . 465 41 41 ILE CA C 65.497 0.0 . 466 41 41 ILE CB C 37.550 0.0 . 467 41 41 ILE CD1 C 13.496 0.0 . 468 41 41 ILE CG1 C 29.473 0.0 . 469 41 41 ILE CG2 C 17.960 0.0 . 470 41 41 ILE N N 118.192 0.0 . 471 42 42 ARG HA H 4.019 0.0 . 472 42 42 ARG HB2 H 1.981 0.0 . 473 42 42 ARG HB3 H 1.981 0.0 . 474 42 42 ARG HD2 H 3.242 0.0 . 475 42 42 ARG HD3 H 3.242 0.0 . 476 42 42 ARG HG2 H 1.795 0.0 . 477 42 42 ARG HG3 H 1.608 0.0 . 478 42 42 ARG C C 179.248 0.0 . 479 42 42 ARG CA C 59.933 0.0 . 480 42 42 ARG CB C 29.670 0.0 . 481 42 42 ARG CD C 43.290 0.0 . 482 42 42 ARG CG C 27.437 0.0 . 483 42 42 ARG N N 119.922 0.0 . 484 42 42 ARG NE N 83.973 0.0 . 485 43 43 GLN HA H 4.066 0.0 . 486 43 43 GLN HB2 H 2.272 0.0 . 487 43 43 GLN HB3 H 2.230 0.0 . 488 43 43 GLN HG2 H 2.553 0.0 . 489 43 43 GLN HG3 H 2.403 0.0 . 490 43 43 GLN C C 178.204 0.0 . 491 43 43 GLN CA C 58.959 0.0 . 492 43 43 GLN CB C 28.201 0.0 . 493 43 43 GLN CG C 33.893 0.0 . 494 43 43 GLN N N 118.073 0.0 . 495 43 43 GLN NE2 N 112.032 0.0 . 496 44 44 PHE HA H 4.094 0.0 . 497 44 44 PHE HB2 H 2.982 0.0 . 498 44 44 PHE HB3 H 2.843 0.0 . 499 44 44 PHE HD1 H 6.566 0.0 . 500 44 44 PHE HD2 H 6.566 0.0 . 501 44 44 PHE HE1 H 6.827 0.0 . 502 44 44 PHE HE2 H 6.827 0.0 . 503 44 44 PHE HZ H 6.791 0.0 . 504 44 44 PHE C C 177.659 0.0 . 505 44 44 PHE CA C 61.548 0.0 . 506 44 44 PHE CB C 38.444 0.0 . 507 44 44 PHE CD1 C 131.791 0.0 . 508 44 44 PHE CD2 C 131.791 0.0 . 509 44 44 PHE CE1 C 130.731 0.0 . 510 44 44 PHE CE2 C 130.731 0.0 . 511 44 44 PHE CZ C 129.925 0.0 . 512 44 44 PHE N N 121.120 0.0 . 513 45 45 PHE HA H 4.195 0.0 . 514 45 45 PHE HB2 H 3.287 0.0 . 515 45 45 PHE HB3 H 3.227 0.0 . 516 45 45 PHE HD1 H 7.363 0.0 . 517 45 45 PHE HD2 H 7.363 0.0 . 518 45 45 PHE HE1 H 7.175 0.0 . 519 45 45 PHE HE2 H 7.175 0.0 . 520 45 45 PHE HZ H 7.089 0.0 . 521 45 45 PHE C C 177.906 0.0 . 522 45 45 PHE CA C 61.004 0.0 . 523 45 45 PHE CB C 38.289 0.0 . 524 45 45 PHE CD1 C 131.528 0.0 . 525 45 45 PHE CD2 C 131.528 0.0 . 526 45 45 PHE CE1 C 130.916 0.0 . 527 45 45 PHE CE2 C 130.916 0.0 . 528 45 45 PHE CZ C 129.222 0.0 . 529 45 45 PHE N N 117.646 0.0 . 530 46 46 GLU HA H 4.080 0.0 . 531 46 46 GLU HB2 H 2.203 0.0 . 532 46 46 GLU HB3 H 2.131 0.0 . 533 46 46 GLU HG2 H 2.537 0.0 . 534 46 46 GLU HG3 H 2.355 0.0 . 535 46 46 GLU C C 178.498 0.0 . 536 46 46 GLU CA C 59.056 0.0 . 537 46 46 GLU CB C 29.100 0.0 . 538 46 46 GLU CG C 35.795 0.0 . 539 46 46 GLU N N 119.461 0.0 . 540 47 47 GLU HA H 4.059 0.0 . 541 47 47 GLU HB2 H 1.984 0.0 . 542 47 47 GLU HB3 H 1.877 0.0 . 543 47 47 GLU HG2 H 2.343 0.0 . 544 47 47 GLU HG3 H 2.080 0.0 . 545 47 47 GLU C C 177.943 0.0 . 546 47 47 GLU CA C 57.888 0.0 . 547 47 47 GLU CB C 29.440 0.0 . 548 47 47 GLU CG C 35.190 0.0 . 549 47 47 GLU N N 118.056 0.0 . 550 48 48 PHE HA H 4.251 0.0 . 551 48 48 PHE HB2 H 2.900 0.0 . 552 48 48 PHE HB3 H 2.591 0.0 . 553 48 48 PHE HD1 H 7.026 0.0 . 554 48 48 PHE HD2 H 7.026 0.0 . 555 48 48 PHE HE1 H 7.209 0.0 . 556 48 48 PHE HE2 H 7.209 0.0 . 557 48 48 PHE HZ H 7.213 0.0 . 558 48 48 PHE C C 176.816 0.0 . 559 48 48 PHE CA C 59.313 0.0 . 560 48 48 PHE CB C 39.557 0.0 . 561 48 48 PHE CD1 C 131.690 0.0 . 562 48 48 PHE CD2 C 131.690 0.0 . 563 48 48 PHE CE1 C 131.159 0.0 . 564 48 48 PHE CE2 C 131.159 0.0 . 565 48 48 PHE CZ C 129.599 0.0 . 566 48 48 PHE N N 119.645 0.0 . 567 49 49 GLU HA H 4.083 0.0 . 568 49 49 GLU HB2 H 2.023 0.0 . 569 49 49 GLU HB3 H 1.937 0.0 . 570 49 49 GLU HG2 H 2.225 0.0 . 571 49 49 GLU HG3 H 2.225 0.0 . 572 49 49 GLU C C 176.626 0.0 . 573 49 49 GLU CA C 56.646 0.0 . 574 49 49 GLU CB C 29.668 0.0 . 575 49 49 GLU CG C 35.922 0.0 . 576 49 49 GLU N N 119.113 0.0 . 577 50 50 GLN HA H 4.21 0.0 . 578 50 50 GLN HB2 H 2.107 0.0 . 579 50 50 GLN HB3 H 1.985 0.0 . 580 50 50 GLN HG2 H 2.390 0.0 . 581 50 50 GLN HG3 H 2.350 0.0 . 582 50 50 GLN C C 175.967 0.0 . 583 50 50 GLN CA C 55.74 0.0 . 584 50 50 GLN CB C 28.961 0.0 . 585 50 50 GLN CG C 33.885 0.0 . 586 50 50 GLN N N 118.828 0.0 . 587 50 50 GLN NE2 N 112.590 0.0 . 588 51 51 ARG HA H 4.276 0.0 . 589 51 51 ARG HB2 H 1.826 0.0 . 590 51 51 ARG HB3 H 1.724 0.0 . 591 51 51 ARG HD2 H 3.104 0.0 . 592 51 51 ARG HD3 H 3.104 0.0 . 593 51 51 ARG HG2 H 1.594 0.0 . 594 51 51 ARG HG3 H 1.594 0.0 . 595 51 51 ARG C C 175.314 0.0 . 596 51 51 ARG CA C 56.040 0.0 . 597 51 51 ARG CB C 30.398 0.0 . 598 51 51 ARG CD C 43.332 0.0 . 599 51 51 ARG CG C 27.096 0.0 . 600 51 51 ARG N N 121.744 0.0 . 601 51 51 ARG NE N 84.878 0.0 . 602 52 52 LYS HA H 4.096 0.0 . 603 52 52 LYS HB2 H 1.770 0.0 . 604 52 52 LYS HB3 H 1.665 0.0 . 605 52 52 LYS HD2 H 1.620 0.0 . 606 52 52 LYS HD3 H 1.620 0.0 . 607 52 52 LYS HE2 H 2.929 0.0 . 608 52 52 LYS HE3 H 2.929 0.0 . 609 52 52 LYS HG2 H 1.352 0.0 . 610 52 52 LYS HG3 H 1.352 0.0 . 611 52 52 LYS C C 181.320 0.0 . 612 52 52 LYS CA C 57.507 0.0 . 613 52 52 LYS CB C 33.516 0.0 . 614 52 52 LYS CD C 29.110 0.0 . 615 52 52 LYS CE C 41.9 0.0 . 616 52 52 LYS CG C 24.734 0.0 . 617 52 52 LYS N N 127.865 0.0 . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_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 'designed engrailed homeodomain variant UVF' _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 MET HA H 4.070 0.0 . 2 1 1 MET HB2 H 2.090 0.0 . 3 1 1 MET HB3 H 2.090 0.0 . 4 1 1 MET HE H 2.046 0.0 . 5 1 1 MET HG2 H 2.520 0.0 . 6 1 1 MET HG3 H 2.520 0.0 . 7 1 1 MET C C 172.249 0.0 . 8 1 1 MET CA C 54.783 0.0 . 9 1 1 MET CB C 32.800 0.0 . 10 1 1 MET CE C 16.720 0.0 . 11 1 1 MET CG C 30.730 0.0 . 12 2 2 LYS H H 8.690 0.0 . 13 2 2 LYS HA H 4.069 0.0 . 14 2 2 LYS HB2 H 1.480 0.0 . 15 2 2 LYS HB3 H 1.330 0.0 . 16 2 2 LYS HD2 H 1.550 0.0 . 17 2 2 LYS HD3 H 1.550 0.0 . 18 2 2 LYS HE2 H 2.887 0.0 . 19 2 2 LYS HE3 H 2.887 0.0 . 20 2 2 LYS HG2 H 1.210 0.0 . 21 2 2 LYS HG3 H 1.210 0.0 . 22 2 2 LYS C C 176.083 0.0 . 23 2 2 LYS CA C 56.162 0.0 . 24 2 2 LYS CB C 32.845 0.0 . 25 2 2 LYS CD C 29.070 0.0 . 26 2 2 LYS CE C 41.964 0.0 . 27 2 2 LYS CG C 24.624 0.0 . 28 2 2 LYS N N 124.454 0.0 . 29 3 3 GLN H H 8.034 0.0 . 30 3 3 GLN HA H 4.193 0.0 . 31 3 3 GLN HB2 H 2.078 0.0 . 32 3 3 GLN HB3 H 1.750 0.0 . 33 3 3 GLN HE21 H 7.409 0.0 . 34 3 3 GLN HE22 H 6.662 0.0 . 35 3 3 GLN HG2 H 2.212 0.0 . 36 3 3 GLN HG3 H 2.212 0.0 . 37 3 3 GLN C C 174.705 0.0 . 38 3 3 GLN CA C 55.763 0.0 . 39 3 3 GLN CB C 29.189 0.0 . 40 3 3 GLN CG C 33.909 0.0 . 41 3 3 GLN N N 121.385 0.0 . 42 3 3 GLN NE2 N 111.767 0.0 . 43 4 4 TRP H H 7.499 0.0 . 44 4 4 TRP HA H 4.774 0.0 . 45 4 4 TRP HB2 H 3.361 0.0 . 46 4 4 TRP HB3 H 3.125 0.0 . 47 4 4 TRP HD1 H 7.279 0.0 . 48 4 4 TRP HE1 H 10.686 0.0 . 49 4 4 TRP HE3 H 7.453 0.0 . 50 4 4 TRP HH2 H 7.033 0.0 . 51 4 4 TRP HZ2 H 7.419 0.0 . 52 4 4 TRP HZ3 H 7.080 0.0 . 53 4 4 TRP C C 175.314 0.0 . 54 4 4 TRP CA C 56.236 0.0 . 55 4 4 TRP CB C 30.035 0.0 . 56 4 4 TRP CD1 C 127.221 0.0 . 57 4 4 TRP CE3 C 120.447 0.0 . 58 4 4 TRP CH2 C 123.940 0.0 . 59 4 4 TRP CZ2 C 114.643 0.0 . 60 4 4 TRP CZ3 C 121.894 0.0 . 61 4 4 TRP N N 118.965 0.0 . 62 4 4 TRP NE1 N 130.794 0.0 . 63 5 5 SER H H 8.318 0.0 . 64 5 5 SER HA H 4.401 0.0 . 65 5 5 SER HB2 H 4.157 0.0 . 66 5 5 SER HB3 H 3.918 0.0 . 67 5 5 SER C C 174.822 0.0 . 68 5 5 SER CA C 57.731 0.0 . 69 5 5 SER CB C 64.614 0.0 . 70 5 5 SER N N 116.156 0.0 . 71 6 6 GLU H H 8.808 0.0 . 72 6 6 GLU HA H 4.171 0.0 . 73 6 6 GLU HB2 H 2.049 0.0 . 74 6 6 GLU HB3 H 2.049 0.0 . 75 6 6 GLU HG2 H 2.358 0.0 . 76 6 6 GLU HG3 H 2.358 0.0 . 77 6 6 GLU C C 177.898 0.0 . 78 6 6 GLU CA C 58.685 0.0 . 79 6 6 GLU CB C 29.381 0.0 . 80 6 6 GLU CG C 36.250 0.0 . 81 6 6 GLU N N 122.252 0.0 . 82 7 7 ASN H H 8.446 0.0 . 83 7 7 ASN HA H 4.506 0.0 . 84 7 7 ASN HB2 H 2.814 0.0 . 85 7 7 ASN HB3 H 2.751 0.0 . 86 7 7 ASN HD21 H 7.677 0.0 . 87 7 7 ASN HD22 H 7.009 0.0 . 88 7 7 ASN C C 177.119 0.0 . 89 7 7 ASN CA C 55.508 0.0 . 90 7 7 ASN CB C 38.479 0.0 . 91 7 7 ASN N N 117.705 0.0 . 92 7 7 ASN ND2 N 113.057 0.0 . 93 8 8 VAL H H 7.725 0.0 . 94 8 8 VAL HA H 3.518 0.0 . 95 8 8 VAL HB H 2.095 0.0 . 96 8 8 VAL HG1 H 0.638 0.0 . 97 8 8 VAL HG2 H 0.948 0.0 . 98 8 8 VAL C C 176.875 0.0 . 99 8 8 VAL CA C 66.099 0.0 . 100 8 8 VAL CB C 31.467 0.0 . 101 8 8 VAL CG1 C 21.497 0.0 . 102 8 8 VAL CG2 C 23.077 0.0 . 103 8 8 VAL N N 120.856 0.0 . 104 9 9 GLU H H 8.267 0.0 . 105 9 9 GLU HA H 3.632 0.0 . 106 9 9 GLU HB2 H 2.260 0.0 . 107 9 9 GLU HB3 H 2.260 0.0 . 108 9 9 GLU HG2 H 2.296 0.0 . 109 9 9 GLU HG3 H 2.296 0.0 . 110 9 9 GLU C C 178.193 0.0 . 111 9 9 GLU CA C 60.133 0.0 . 112 9 9 GLU CB C 29.202 0.0 . 113 9 9 GLU CG C 36.618 0.0 . 114 9 9 GLU N N 120.715 0.0 . 115 10 10 GLU H H 8.112 0.0 . 116 10 10 GLU HA H 3.998 0.0 . 117 10 10 GLU HB2 H 2.121 0.0 . 118 10 10 GLU HB3 H 2.121 0.0 . 119 10 10 GLU HG2 H 2.390 0.0 . 120 10 10 GLU HG3 H 2.390 0.0 . 121 10 10 GLU C C 179.299 0.0 . 122 10 10 GLU CA C 59.136 0.0 . 123 10 10 GLU CB C 29.148 0.0 . 124 10 10 GLU CG C 35.911 0.0 . 125 10 10 GLU N N 117.601 0.0 . 126 11 11 LYS H H 7.745 0.0 . 127 11 11 LYS HA H 4.087 0.0 . 128 11 11 LYS HB2 H 1.940 0.0 . 129 11 11 LYS HB3 H 1.910 0.0 . 130 11 11 LYS HD2 H 1.550 0.0 . 131 11 11 LYS HD3 H 1.550 0.0 . 132 11 11 LYS HE2 H 2.945 0.0 . 133 11 11 LYS HE3 H 2.945 0.0 . 134 11 11 LYS HG2 H 1.609 0.0 . 135 11 11 LYS HG3 H 1.490 0.0 . 136 11 11 LYS C C 180.140 0.0 . 137 11 11 LYS CA C 59.084 0.0 . 138 11 11 LYS CB C 32.279 0.0 . 139 11 11 LYS CD C 29.204 0.0 . 140 11 11 LYS CE C 42.189 0.0 . 141 11 11 LYS CG C 25.476 0.0 . 142 11 11 LYS N N 119.484 0.0 . 143 12 12 LEU H H 8.266 0.0 . 144 12 12 LEU HA H 4.003 0.0 . 145 12 12 LEU HB2 H 1.383 0.0 . 146 12 12 LEU HB3 H 1.016 0.0 . 147 12 12 LEU HD1 H 0.253 0.0 . 148 12 12 LEU HD2 H -0.041 0.0 . 149 12 12 LEU HG H 1.270 0.0 . 150 12 12 LEU C C 178.395 0.0 . 151 12 12 LEU CA C 57.927 0.0 . 152 12 12 LEU CB C 41.146 0.0 . 153 12 12 LEU CD1 C 23.407 0.0 . 154 12 12 LEU CD2 C 24.445 0.0 . 155 12 12 LEU CG C 26.400 0.0 . 156 12 12 LEU N N 121.629 0.0 . 157 13 13 LYS H H 8.287 0.0 . 158 13 13 LYS HA H 3.873 0.0 . 159 13 13 LYS HB2 H 1.963 0.0 . 160 13 13 LYS HB3 H 1.847 0.0 . 161 13 13 LYS HD2 H 1.740 0.0 . 162 13 13 LYS HD3 H 1.740 0.0 . 163 13 13 LYS HE2 H 2.935 0.0 . 164 13 13 LYS HE3 H 2.935 0.0 . 165 13 13 LYS HG2 H 1.740 0.0 . 166 13 13 LYS HG3 H 1.370 0.0 . 167 13 13 LYS C C 179.394 0.0 . 168 13 13 LYS CA C 60.458 0.0 . 169 13 13 LYS CB C 32.396 0.0 . 170 13 13 LYS CD C 29.839 0.0 . 171 13 13 LYS CE C 42.060 0.0 . 172 13 13 LYS CG C 26.296 0.0 . 173 13 13 LYS N N 118.621 0.0 . 174 14 14 GLU H H 8.026 0.0 . 175 14 14 GLU HA H 4.028 0.0 . 176 14 14 GLU HB2 H 2.110 0.0 . 177 14 14 GLU HB3 H 2.110 0.0 . 178 14 14 GLU HG2 H 2.337 0.0 . 179 14 14 GLU HG3 H 2.337 0.0 . 180 14 14 GLU C C 177.980 0.0 . 181 14 14 GLU CA C 58.877 0.0 . 182 14 14 GLU CB C 29.272 0.0 . 183 14 14 GLU CG C 35.859 0.0 . 184 14 14 GLU N N 119.195 0.0 . 185 15 15 PHE H H 7.992 0.0 . 186 15 15 PHE HA H 4.103 0.0 . 187 15 15 PHE HB2 H 3.106 0.0 . 188 15 15 PHE HB3 H 3.075 0.0 . 189 15 15 PHE HD1 H 6.644 0.0 . 190 15 15 PHE HD2 H 6.644 0.0 . 191 15 15 PHE HE1 H 6.681 0.0 . 192 15 15 PHE HE2 H 6.681 0.0 . 193 15 15 PHE HZ H 6.632 0.0 . 194 15 15 PHE C C 178.967 0.0 . 195 15 15 PHE CA C 61.821 0.0 . 196 15 15 PHE CB C 39.522 0.0 . 197 15 15 PHE CD1 C 131.295 0.0 . 198 15 15 PHE CD2 C 131.295 0.0 . 199 15 15 PHE CE1 C 130.486 0.0 . 200 15 15 PHE CE2 C 130.486 0.0 . 201 15 15 PHE CZ C 128.847 0.0 . 202 15 15 PHE N N 120.395 0.0 . 203 16 16 VAL H H 8.217 0.0 . 204 16 16 VAL HA H 3.563 0.0 . 205 16 16 VAL HB H 2.134 0.0 . 206 16 16 VAL HG1 H 0.902 0.0 . 207 16 16 VAL HG2 H 1.038 0.0 . 208 16 16 VAL C C 177.758 0.0 . 209 16 16 VAL CA C 65.813 0.0 . 210 16 16 VAL CB C 31.660 0.0 . 211 16 16 VAL CG1 C 21.554 0.0 . 212 16 16 VAL CG2 C 22.886 0.0 . 213 16 16 VAL N N 118.358 0.0 . 214 17 17 LYS H H 7.727 0.0 . 215 17 17 LYS HA H 3.995 0.0 . 216 17 17 LYS HB2 H 1.894 0.0 . 217 17 17 LYS HB3 H 1.894 0.0 . 218 17 17 LYS HD2 H 1.670 0.0 . 219 17 17 LYS HD3 H 1.670 0.0 . 220 17 17 LYS HE2 H 2.940 0.0 . 221 17 17 LYS HE3 H 2.940 0.0 . 222 17 17 LYS HG2 H 1.554 0.0 . 223 17 17 LYS HG3 H 1.423 0.0 . 224 17 17 LYS C C 178.125 0.0 . 225 17 17 LYS CA C 58.726 0.0 . 226 17 17 LYS CB C 32.484 0.0 . 227 17 17 LYS CD C 29.513 0.0 . 228 17 17 LYS CE C 42.137 0.0 . 229 17 17 LYS CG C 25.282 0.0 . 230 17 17 LYS N N 119.329 0.0 . 231 18 18 ARG H H 7.437 0.0 . 232 18 18 ARG HA H 4.113 0.0 . 233 18 18 ARG HB2 H 1.610 0.0 . 234 18 18 ARG HB3 H 1.510 0.0 . 235 18 18 ARG HD2 H 3.040 0.0 . 236 18 18 ARG HD3 H 3.040 0.0 . 237 18 18 ARG HE H 7.461 0.0 . 238 18 18 ARG HG2 H 1.610 0.0 . 239 18 18 ARG HG3 H 1.510 0.0 . 240 18 18 ARG C C 175.673 0.0 . 241 18 18 ARG CA C 56.205 0.0 . 242 18 18 ARG CB C 30.574 0.0 . 243 18 18 ARG CD C 43.193 0.0 . 244 18 18 ARG CG C 27.467 0.0 . 245 18 18 ARG N N 114.952 0.0 . 246 18 18 ARG NE N 84.988 0.0 . 247 19 19 HIS H H 7.558 0.0 . 248 19 19 HIS HA H 4.557 0.0 . 249 19 19 HIS HB2 H 2.945 0.0 . 250 19 19 HIS HB3 H 2.530 0.0 . 251 19 19 HIS HD2 H 6.872 0.0 . 252 19 19 HIS HE1 H 8.169 0.0 . 253 19 19 HIS C C 173.395 0.0 . 254 19 19 HIS CA C 55.012 0.0 . 255 19 19 HIS CB C 28.431 0.0 . 256 19 19 HIS CD2 C 119.809 0.0 . 257 19 19 HIS CE1 C 135.262 0.0 . 258 19 19 HIS N N 118.364 0.0 . 259 20 20 GLN H H 8.357 0.0 . 260 20 20 GLN HA H 4.182 0.0 . 261 20 20 GLN HB2 H 2.065 0.0 . 262 20 20 GLN HB3 H 1.954 0.0 . 263 20 20 GLN HE21 H 7.559 0.0 . 264 20 20 GLN HE22 H 6.849 0.0 . 265 20 20 GLN HG2 H 2.352 0.0 . 266 20 20 GLN HG3 H 2.352 0.0 . 267 20 20 GLN C C 176.511 0.0 . 268 20 20 GLN CA C 57.603 0.0 . 269 20 20 GLN CB C 29.202 0.0 . 270 20 20 GLN CG C 34.219 0.0 . 271 20 20 GLN N N 119.849 0.0 . 272 20 20 GLN NE2 N 112.964 0.0 . 273 21 21 ARG H H 8.440 0.0 . 274 21 21 ARG HA H 4.407 0.0 . 275 21 21 ARG HB2 H 1.879 0.0 . 276 21 21 ARG HB3 H 1.722 0.0 . 277 21 21 ARG HD2 H 3.178 0.0 . 278 21 21 ARG HD3 H 3.178 0.0 . 279 21 21 ARG HE H 7.236 0.0 . 280 21 21 ARG HG2 H 1.560 0.0 . 281 21 21 ARG HG3 H 1.530 0.0 . 282 21 21 ARG C C 175.494 0.0 . 283 21 21 ARG CA C 55.332 0.0 . 284 21 21 ARG CB C 29.700 0.0 . 285 21 21 ARG CD C 43.249 0.0 . 286 21 21 ARG CG C 27.222 0.0 . 287 21 21 ARG N N 118.830 0.0 . 288 21 21 ARG NE N 84.645 0.0 . 289 22 22 ILE H H 7.933 0.0 . 290 22 22 ILE HA H 4.365 0.0 . 291 22 22 ILE HB H 1.855 0.0 . 292 22 22 ILE HD1 H 0.679 0.0 . 293 22 22 ILE HG12 H 1.508 0.0 . 294 22 22 ILE HG13 H 1.220 0.0 . 295 22 22 ILE HG2 H 0.843 0.0 . 296 22 22 ILE C C 175.243 0.0 . 297 22 22 ILE CA C 60.398 0.0 . 298 22 22 ILE CB C 39.709 0.0 . 299 22 22 ILE CD1 C 14.918 0.0 . 300 22 22 ILE CG1 C 28.041 0.0 . 301 22 22 ILE CG2 C 17.625 0.0 . 302 22 22 ILE N N 122.192 0.0 . 303 23 23 THR H H 8.315 0.0 . 304 23 23 THR HA H 4.594 0.0 . 305 23 23 THR HB H 4.705 0.0 . 306 23 23 THR HG2 H 1.304 0.0 . 307 23 23 THR C C 175.346 0.0 . 308 23 23 THR CA C 60.311 0.0 . 309 23 23 THR CB C 71.371 0.0 . 310 23 23 THR CG2 C 21.799 0.0 . 311 23 23 THR N N 116.544 0.0 . 312 24 24 GLN H H 9.026 0.0 . 313 24 24 GLN HA H 3.822 0.0 . 314 24 24 GLN HB2 H 1.977 0.0 . 315 24 24 GLN HB3 H 1.977 0.0 . 316 24 24 GLN HE21 H 7.414 0.0 . 317 24 24 GLN HE22 H 6.816 0.0 . 318 24 24 GLN HG2 H 2.233 0.0 . 319 24 24 GLN HG3 H 2.233 0.0 . 320 24 24 GLN C C 178.403 0.0 . 321 24 24 GLN CA C 59.327 0.0 . 322 24 24 GLN CB C 27.928 0.0 . 323 24 24 GLN CG C 33.887 0.0 . 324 24 24 GLN N N 121.425 0.0 . 325 24 24 GLN NE2 N 112.231 0.0 . 326 25 25 GLU H H 8.779 0.0 . 327 25 25 GLU HA H 4.071 0.0 . 328 25 25 GLU HB2 H 2.060 0.0 . 329 25 25 GLU HB3 H 1.929 0.0 . 330 25 25 GLU HG2 H 2.349 0.0 . 331 25 25 GLU HG3 H 2.232 0.0 . 332 25 25 GLU C C 179.068 0.0 . 333 25 25 GLU CA C 59.886 0.0 . 334 25 25 GLU CB C 28.885 0.0 . 335 25 25 GLU CG C 36.372 0.0 . 336 25 25 GLU N N 119.131 0.0 . 337 26 26 GLU H H 7.757 0.0 . 338 26 26 GLU HA H 4.011 0.0 . 339 26 26 GLU HB2 H 2.286 0.0 . 340 26 26 GLU HB3 H 1.927 0.0 . 341 26 26 GLU HG2 H 2.288 0.0 . 342 26 26 GLU HG3 H 2.288 0.0 . 343 26 26 GLU C C 179.745 0.0 . 344 26 26 GLU CA C 59.105 0.0 . 345 26 26 GLU CB C 30.068 0.0 . 346 26 26 GLU CG C 36.873 0.0 . 347 26 26 GLU N N 120.177 0.0 . 348 27 27 LEU H H 8.218 0.0 . 349 27 27 LEU HA H 4.002 0.0 . 350 27 27 LEU HB2 H 1.840 0.0 . 351 27 27 LEU HB3 H 1.620 0.0 . 352 27 27 LEU HD1 H 0.798 0.0 . 353 27 27 LEU HD2 H 0.870 0.0 . 354 27 27 LEU HG H 1.600 0.0 . 355 27 27 LEU C C 177.931 0.0 . 356 27 27 LEU CA C 58.090 0.0 . 357 27 27 LEU CB C 41.532 0.0 . 358 27 27 LEU CD1 C 25.242 0.0 . 359 27 27 LEU CD2 C 24.365 0.0 . 360 27 27 LEU CG C 27.464 0.0 . 361 27 27 LEU N N 121.600 0.0 . 362 28 28 HIS H H 8.702 0.0 . 363 28 28 HIS HA H 4.081 0.0 . 364 28 28 HIS HB2 H 3.400 0.0 . 365 28 28 HIS HB3 H 3.400 0.0 . 366 28 28 HIS HD2 H 7.171 0.0 . 367 28 28 HIS HE1 H 8.502 0.0 . 368 28 28 HIS C C 176.898 0.0 . 369 28 28 HIS CA C 59.525 0.0 . 370 28 28 HIS CB C 28.448 0.0 . 371 28 28 HIS CD2 C 119.747 0.0 . 372 28 28 HIS CE1 C 136.269 0.0 . 373 28 28 HIS N N 117.889 0.0 . 374 29 29 GLN H H 8.144 0.0 . 375 29 29 GLN HA H 4.015 0.0 . 376 29 29 GLN HB2 H 2.177 0.0 . 377 29 29 GLN HB3 H 2.096 0.0 . 378 29 29 GLN HE21 H 7.599 0.0 . 379 29 29 GLN HE22 H 6.846 0.0 . 380 29 29 GLN HG2 H 2.546 0.0 . 381 29 29 GLN HG3 H 2.364 0.0 . 382 29 29 GLN C C 178.391 0.0 . 383 29 29 GLN CA C 58.731 0.0 . 384 29 29 GLN CB C 28.341 0.0 . 385 29 29 GLN CG C 34.082 0.0 . 386 29 29 GLN N N 117.611 0.0 . 387 29 29 GLN NE2 N 111.984 0.0 . 388 30 30 TYR H H 7.936 0.0 . 389 30 30 TYR HA H 3.992 0.0 . 390 30 30 TYR HB2 H 2.720 0.0 . 391 30 30 TYR HB3 H 2.432 0.0 . 392 30 30 TYR HD1 H 6.447 0.0 . 393 30 30 TYR HD2 H 6.447 0.0 . 394 30 30 TYR HE1 H 6.356 0.0 . 395 30 30 TYR HE2 H 6.356 0.0 . 396 30 30 TYR C C 176.952 0.0 . 397 30 30 TYR CA C 61.150 0.0 . 398 30 30 TYR CB C 38.227 0.0 . 399 30 30 TYR CD1 C 132.028 0.0 . 400 30 30 TYR CD2 C 132.028 0.0 . 401 30 30 TYR CE1 C 117.657 0.0 . 402 30 30 TYR CE2 C 117.657 0.0 . 403 30 30 TYR N N 120.981 0.0 . 404 31 31 ALA H H 8.291 0.0 . 405 31 31 ALA HA H 3.521 0.0 . 406 31 31 ALA HB H 1.268 0.0 . 407 31 31 ALA C C 179.382 0.0 . 408 31 31 ALA CA C 55.110 0.0 . 409 31 31 ALA CB C 18.037 0.0 . 410 31 31 ALA N N 119.500 0.0 . 411 32 32 GLN H H 8.001 0.0 . 412 32 32 GLN HA H 4.030 0.0 . 413 32 32 GLN HB2 H 2.004 0.0 . 414 32 32 GLN HB3 H 2.004 0.0 . 415 32 32 GLN HE21 H 7.486 0.0 . 416 32 32 GLN HE22 H 6.789 0.0 . 417 32 32 GLN HG2 H 2.340 0.0 . 418 32 32 GLN HG3 H 2.201 0.0 . 419 32 32 GLN C C 180.078 0.0 . 420 32 32 GLN CA C 58.744 0.0 . 421 32 32 GLN CB C 28.502 0.0 . 422 32 32 GLN CG C 34.183 0.0 . 423 32 32 GLN N N 116.487 0.0 . 424 32 32 GLN NE2 N 111.803 0.0 . 425 33 33 ARG H H 7.822 0.0 . 426 33 33 ARG HA H 3.973 0.0 . 427 33 33 ARG HB2 H 1.824 0.0 . 428 33 33 ARG HB3 H 1.824 0.0 . 429 33 33 ARG HD2 H 3.105 0.0 . 430 33 33 ARG HD3 H 3.105 0.0 . 431 33 33 ARG HE H 7.234 0.0 . 432 33 33 ARG HG2 H 1.730 0.0 . 433 33 33 ARG HG3 H 1.564 0.0 . 434 33 33 ARG C C 178.198 0.0 . 435 33 33 ARG CA C 58.733 0.0 . 436 33 33 ARG CB C 29.583 0.0 . 437 33 33 ARG CD C 43.596 0.0 . 438 33 33 ARG CG C 27.596 0.0 . 439 33 33 ARG N N 121.286 0.0 . 440 33 33 ARG NE N 84.347 0.0 . 441 34 34 LEU H H 7.402 0.0 . 442 34 34 LEU HA H 4.076 0.0 . 443 34 34 LEU HB2 H 1.487 0.0 . 444 34 34 LEU HB3 H 1.372 0.0 . 445 34 34 LEU HD1 H 0.401 0.0 . 446 34 34 LEU HD2 H 0.553 0.0 . 447 34 34 LEU HG H 1.214 0.0 . 448 34 34 LEU C C 177.110 0.0 . 449 34 34 LEU CA C 54.828 0.0 . 450 34 34 LEU CB C 42.063 0.0 . 451 34 34 LEU CD1 C 25.977 0.0 . 452 34 34 LEU CD2 C 22.278 0.0 . 453 34 34 LEU CG C 26.390 0.0 . 454 34 34 LEU N N 117.225 0.0 . 455 35 35 GLY H H 7.688 0.0 . 456 35 35 GLY HA2 H 4.068 0.0 . 457 35 35 GLY HA3 H 3.702 0.0 . 458 35 35 GLY C C 174.465 0.0 . 459 35 35 GLY CA C 45.442 0.0 . 460 35 35 GLY N N 107.041 0.0 . 461 36 36 LEU H H 7.362 0.0 . 462 36 36 LEU HA H 4.408 0.0 . 463 36 36 LEU HB2 H 1.417 0.0 . 464 36 36 LEU HB3 H 1.242 0.0 . 465 36 36 LEU HD1 H 0.521 0.0 . 466 36 36 LEU HD2 H 0.619 0.0 . 467 36 36 LEU HG H 1.470 0.0 . 468 36 36 LEU C C 176.067 0.0 . 469 36 36 LEU CA C 54.532 0.0 . 470 36 36 LEU CB C 43.277 0.0 . 471 36 36 LEU CD1 C 25.356 0.0 . 472 36 36 LEU CD2 C 23.538 0.0 . 473 36 36 LEU CG C 27.850 0.0 . 474 36 36 LEU N N 120.082 0.0 . 475 37 37 ASN H H 8.323 0.0 . 476 37 37 ASN HA H 4.633 0.0 . 477 37 37 ASN HB2 H 3.184 0.0 . 478 37 37 ASN HB3 H 2.917 0.0 . 479 37 37 ASN HD21 H 7.695 0.0 . 480 37 37 ASN HD22 H 6.964 0.0 . 481 37 37 ASN C C 175.291 0.0 . 482 37 37 ASN CA C 51.934 0.0 . 483 37 37 ASN CB C 38.603 0.0 . 484 37 37 ASN N N 119.435 0.0 . 485 37 37 ASN ND2 N 112.374 0.0 . 486 38 38 GLU H H 8.741 0.0 . 487 38 38 GLU HA H 3.800 0.0 . 488 38 38 GLU HB2 H 2.056 0.0 . 489 38 38 GLU HB3 H 2.056 0.0 . 490 38 38 GLU HG2 H 2.362 0.0 . 491 38 38 GLU HG3 H 2.362 0.0 . 492 38 38 GLU C C 178.574 0.0 . 493 38 38 GLU CA C 59.981 0.0 . 494 38 38 GLU CB C 29.425 0.0 . 495 38 38 GLU CG C 36.238 0.0 . 496 38 38 GLU N N 120.477 0.0 . 497 39 39 GLU H H 8.423 0.0 . 498 39 39 GLU HA H 4.099 0.0 . 499 39 39 GLU HB2 H 2.086 0.0 . 500 39 39 GLU HB3 H 1.992 0.0 . 501 39 39 GLU HG2 H 2.318 0.0 . 502 39 39 GLU HG3 H 2.318 0.0 . 503 39 39 GLU C C 178.419 0.0 . 504 39 39 GLU CA C 59.225 0.0 . 505 39 39 GLU CB C 28.744 0.0 . 506 39 39 GLU CG C 36.222 0.0 . 507 39 39 GLU N N 119.763 0.0 . 508 40 40 ALA H H 8.066 0.0 . 509 40 40 ALA HA H 4.232 0.0 . 510 40 40 ALA HB H 1.552 0.0 . 511 40 40 ALA C C 180.221 0.0 . 512 40 40 ALA CA C 54.785 0.0 . 513 40 40 ALA CB C 18.820 0.0 . 514 40 40 ALA N N 122.659 0.0 . 515 41 41 ILE H H 8.082 0.0 . 516 41 41 ILE HA H 3.457 0.0 . 517 41 41 ILE HB H 1.800 0.0 . 518 41 41 ILE HD1 H 0.530 0.0 . 519 41 41 ILE HG12 H 1.830 0.0 . 520 41 41 ILE HG13 H 1.730 0.0 . 521 41 41 ILE HG2 H 0.650 0.0 . 522 41 41 ILE C C 177.050 0.0 . 523 41 41 ILE CA C 65.450 0.0 . 524 41 41 ILE CB C 37.585 0.0 . 525 41 41 ILE CD1 C 13.671 0.0 . 526 41 41 ILE CG1 C 29.473 0.0 . 527 41 41 ILE CG2 C 17.947 0.0 . 528 41 41 ILE N N 118.192 0.0 . 529 42 42 ARG H H 8.066 0.0 . 530 42 42 ARG HA H 4.012 0.0 . 531 42 42 ARG HB2 H 1.981 0.0 . 532 42 42 ARG HB3 H 1.981 0.0 . 533 42 42 ARG HD2 H 3.240 0.0 . 534 42 42 ARG HD3 H 3.240 0.0 . 535 42 42 ARG HE H 7.685 0.0 . 536 42 42 ARG HG2 H 1.778 0.0 . 537 42 42 ARG HG3 H 1.591 0.0 . 538 42 42 ARG C C 179.248 0.0 . 539 42 42 ARG CA C 59.922 0.0 . 540 42 42 ARG CB C 29.670 0.0 . 541 42 42 ARG CD C 43.290 0.0 . 542 42 42 ARG CG C 27.437 0.0 . 543 42 42 ARG N N 119.922 0.0 . 544 42 42 ARG NE N 83.973 0.0 . 545 43 43 GLN H H 8.099 0.0 . 546 43 43 GLN HA H 4.066 0.0 . 547 43 43 GLN HB2 H 2.270 0.0 . 548 43 43 GLN HB3 H 2.230 0.0 . 549 43 43 GLN HE21 H 7.695 0.0 . 550 43 43 GLN HE22 H 6.777 0.0 . 551 43 43 GLN HG2 H 2.553 0.0 . 552 43 43 GLN HG3 H 2.403 0.0 . 553 43 43 GLN C C 178.204 0.0 . 554 43 43 GLN CA C 58.959 0.0 . 555 43 43 GLN CB C 28.186 0.0 . 556 43 43 GLN CG C 33.893 0.0 . 557 43 43 GLN N N 118.073 0.0 . 558 43 43 GLN NE2 N 112.032 0.0 . 559 44 44 PHE H H 8.364 0.0 . 560 44 44 PHE HA H 4.054 0.0 . 561 44 44 PHE HB2 H 2.940 0.0 . 562 44 44 PHE HB3 H 2.787 0.0 . 563 44 44 PHE HD1 H 6.500 0.0 . 564 44 44 PHE HD2 H 6.500 0.0 . 565 44 44 PHE HE1 H 6.827 0.0 . 566 44 44 PHE HE2 H 6.827 0.0 . 567 44 44 PHE HZ H 6.791 0.0 . 568 44 44 PHE C C 177.659 0.0 . 569 44 44 PHE CA C 61.548 0.0 . 570 44 44 PHE CB C 38.444 0.0 . 571 44 44 PHE CD1 C 131.791 0.0 . 572 44 44 PHE CD2 C 131.791 0.0 . 573 44 44 PHE CE1 C 130.731 0.0 . 574 44 44 PHE CE2 C 130.731 0.0 . 575 44 44 PHE CZ C 129.925 0.0 . 576 44 44 PHE N N 121.120 0.0 . 577 45 45 PHE H H 8.491 0.0 . 578 45 45 PHE HA H 4.203 0.0 . 579 45 45 PHE HB2 H 3.297 0.0 . 580 45 45 PHE HB3 H 3.180 0.0 . 581 45 45 PHE HD1 H 7.363 0.0 . 582 45 45 PHE HD2 H 7.363 0.0 . 583 45 45 PHE HE1 H 7.175 0.0 . 584 45 45 PHE HE2 H 7.175 0.0 . 585 45 45 PHE HZ H 7.089 0.0 . 586 45 45 PHE C C 177.906 0.0 . 587 45 45 PHE CA C 61.053 0.0 . 588 45 45 PHE CB C 38.306 0.0 . 589 45 45 PHE CD1 C 131.528 0.0 . 590 45 45 PHE CD2 C 131.528 0.0 . 591 45 45 PHE CE1 C 130.916 0.0 . 592 45 45 PHE CE2 C 130.916 0.0 . 593 45 45 PHE CZ C 129.222 0.0 . 594 45 45 PHE N N 117.646 0.0 . 595 46 46 GLU H H 8.172 0.0 . 596 46 46 GLU HA H 4.080 0.0 . 597 46 46 GLU HB2 H 2.189 0.0 . 598 46 46 GLU HB3 H 2.100 0.0 . 599 46 46 GLU HG2 H 2.498 0.0 . 600 46 46 GLU HG3 H 2.314 0.0 . 601 46 46 GLU C C 178.498 0.0 . 602 46 46 GLU CA C 59.056 0.0 . 603 46 46 GLU CB C 29.100 0.0 . 604 46 46 GLU CG C 35.800 0.0 . 605 46 46 GLU N N 119.461 0.0 . 606 47 47 GLU H H 7.805 0.0 . 607 47 47 GLU HA H 4.064 0.0 . 608 47 47 GLU HB2 H 1.945 0.0 . 609 47 47 GLU HB3 H 1.945 0.0 . 610 47 47 GLU HG2 H 2.333 0.0 . 611 47 47 GLU HG3 H 2.090 0.0 . 612 47 47 GLU C C 177.943 0.0 . 613 47 47 GLU CA C 58.033 0.0 . 614 47 47 GLU CB C 29.440 0.0 . 615 47 47 GLU CG C 35.988 0.0 . 616 47 47 GLU N N 118.056 0.0 . 617 48 48 PHE H H 8.036 0.0 . 618 48 48 PHE HA H 4.196 0.0 . 619 48 48 PHE HB2 H 2.885 0.0 . 620 48 48 PHE HB3 H 2.620 0.0 . 621 48 48 PHE HD1 H 7.026 0.0 . 622 48 48 PHE HD2 H 7.026 0.0 . 623 48 48 PHE HE1 H 7.209 0.0 . 624 48 48 PHE HE2 H 7.209 0.0 . 625 48 48 PHE HZ H 7.213 0.0 . 626 48 48 PHE C C 176.816 0.0 . 627 48 48 PHE CA C 59.447 0.0 . 628 48 48 PHE CB C 39.415 0.0 . 629 48 48 PHE CD1 C 131.690 0.0 . 630 48 48 PHE CD2 C 131.690 0.0 . 631 48 48 PHE CE1 C 131.159 0.0 . 632 48 48 PHE CE2 C 131.159 0.0 . 633 48 48 PHE CZ C 129.599 0.0 . 634 48 48 PHE N N 119.645 0.0 . 635 49 49 GLU H H 8.018 0.0 . 636 49 49 GLU HA H 4.033 0.0 . 637 49 49 GLU HB2 H 1.963 0.0 . 638 49 49 GLU HB3 H 1.963 0.0 . 639 49 49 GLU HG2 H 2.225 0.0 . 640 49 49 GLU HG3 H 2.225 0.0 . 641 49 49 GLU C C 176.626 0.0 . 642 49 49 GLU CA C 56.652 0.0 . 643 49 49 GLU CB C 29.668 0.0 . 644 49 49 GLU CG C 35.922 0.0 . 645 49 49 GLU N N 119.113 0.0 . 646 50 50 GLN H H 7.836 0.0 . 647 50 50 GLN HA H 4.201 0.0 . 648 50 50 GLN HB2 H 2.107 0.0 . 649 50 50 GLN HB3 H 1.985 0.0 . 650 50 50 GLN HE21 H 7.548 0.0 . 651 50 50 GLN HE22 H 6.844 0.0 . 652 50 50 GLN HG2 H 2.390 0.0 . 653 50 50 GLN HG3 H 2.350 0.0 . 654 50 50 GLN C C 175.967 0.0 . 655 50 50 GLN CA C 55.960 0.0 . 656 50 50 GLN CB C 28.961 0.0 . 657 50 50 GLN CG C 33.885 0.0 . 658 50 50 GLN N N 118.828 0.0 . 659 50 50 GLN NE2 N 112.590 0.0 . 660 51 51 ARG H H 7.971 0.0 . 661 51 51 ARG HA H 4.261 0.0 . 662 51 51 ARG HB2 H 1.808 0.0 . 663 51 51 ARG HB3 H 1.698 0.0 . 664 51 51 ARG HD2 H 3.088 0.0 . 665 51 51 ARG HD3 H 3.088 0.0 . 666 51 51 ARG HE H 7.232 0.0 . 667 51 51 ARG HG2 H 1.588 0.0 . 668 51 51 ARG HG3 H 1.588 0.0 . 669 51 51 ARG C C 175.314 0.0 . 670 51 51 ARG CA C 56.094 0.0 . 671 51 51 ARG CB C 30.390 0.0 . 672 51 51 ARG CD C 43.332 0.0 . 673 51 51 ARG CG C 27.096 0.0 . 674 51 51 ARG N N 121.744 0.0 . 675 51 51 ARG NE N 84.878 0.0 . 676 52 52 LYS H H 7.888 0.0 . 677 52 52 LYS HA H 4.070 0.0 . 678 52 52 LYS HB2 H 1.746 0.0 . 679 52 52 LYS HB3 H 1.650 0.0 . 680 52 52 LYS HD2 H 1.620 0.0 . 681 52 52 LYS HD3 H 1.620 0.0 . 682 52 52 LYS HE2 H 2.929 0.0 . 683 52 52 LYS HE3 H 2.929 0.0 . 684 52 52 LYS HG2 H 1.333 0.0 . 685 52 52 LYS HG3 H 1.333 0.0 . 686 52 52 LYS C C 181.320 0.0 . 687 52 52 LYS CA C 57.578 0.0 . 688 52 52 LYS CB C 33.470 0.0 . 689 52 52 LYS CD C 29.110 0.0 . 690 52 52 LYS CE C 42.300 0.0 . 691 52 52 LYS CG C 24.800 0.0 . 692 52 52 LYS N N 127.865 0.0 . stop_ save_