data_11223 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Ig-like domain of human Leucine-rich repeat-containing protein 4 ; _BMRB_accession_number 11223 _BMRB_flat_file_name bmr11223.str _Entry_type original _Submission_date 2010-07-23 _Accession_date 2010-07-23 _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 Qin X. . . 2 Nagashima T. . . 3 Hayashi F. . . 4 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 538 "13C chemical shifts" 414 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Ig-like domain of human Leucine-rich repeat-containing protein 4 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qin X. . . 2 Nagashima T. . . 3 Hayashi F. . . 4 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Leucine-rich repeat-containing protein 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IG-like domain' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'IG-like domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSSGSSGPFIMDAPRDLNIS EGRMAELKCRTPPMSSVKWL LPNGTVLSHASRHPRISVLN DGTLNFSHVLLSDTGVYTCM VTNVAGNSNASAYLNVSSGP SSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 PHE 10 ILE 11 MET 12 ASP 13 ALA 14 PRO 15 ARG 16 ASP 17 LEU 18 ASN 19 ILE 20 SER 21 GLU 22 GLY 23 ARG 24 MET 25 ALA 26 GLU 27 LEU 28 LYS 29 CYS 30 ARG 31 THR 32 PRO 33 PRO 34 MET 35 SER 36 SER 37 VAL 38 LYS 39 TRP 40 LEU 41 LEU 42 PRO 43 ASN 44 GLY 45 THR 46 VAL 47 LEU 48 SER 49 HIS 50 ALA 51 SER 52 ARG 53 HIS 54 PRO 55 ARG 56 ILE 57 SER 58 VAL 59 LEU 60 ASN 61 ASP 62 GLY 63 THR 64 LEU 65 ASN 66 PHE 67 SER 68 HIS 69 VAL 70 LEU 71 LEU 72 SER 73 ASP 74 THR 75 GLY 76 VAL 77 TYR 78 THR 79 CYS 80 MET 81 VAL 82 THR 83 ASN 84 VAL 85 ALA 86 GLY 87 ASN 88 SER 89 ASN 90 ALA 91 SER 92 ALA 93 TYR 94 LEU 95 ASN 96 VAL 97 SER 98 SER 99 GLY 100 PRO 101 SER 102 SER 103 GLY 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 2DL9 "Solution Structure Of The Ig-Like Domain Of Human Leucine- Rich Repeat-Containing Protein 4" 100.00 103 100.00 100.00 7.56e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050719-19 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.26mM 13C, 15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3, 90% {H2O;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.26 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . 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 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9296 loop_ _Vendor _Address _Electronic_address 'Kobayashi N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $VNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'IG-like domain' _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 6 6 SER HA H 4.595 0.030 1 2 6 6 SER HB2 H 3.917 0.030 1 3 6 6 SER HB3 H 3.917 0.030 1 4 6 6 SER C C 174.401 0.300 1 5 6 6 SER CA C 58.355 0.300 1 6 6 6 SER CB C 63.911 0.300 1 7 7 7 GLY H H 8.176 0.030 1 8 7 7 GLY HA2 H 4.053 0.030 1 9 7 7 GLY HA3 H 4.053 0.030 1 10 7 7 GLY C C 171.873 0.300 1 11 7 7 GLY CA C 44.768 0.300 1 12 7 7 GLY N N 110.195 0.300 1 13 8 8 PRO HA H 4.264 0.030 1 14 8 8 PRO HB2 H 1.993 0.030 2 15 8 8 PRO HB3 H 1.442 0.030 2 16 8 8 PRO HD2 H 3.424 0.030 1 17 8 8 PRO HD3 H 3.424 0.030 1 18 8 8 PRO HG2 H 1.799 0.030 2 19 8 8 PRO HG3 H 1.537 0.030 2 20 8 8 PRO C C 176.468 0.300 1 21 8 8 PRO CA C 63.062 0.300 1 22 8 8 PRO CB C 31.774 0.300 1 23 8 8 PRO CD C 49.455 0.300 1 24 8 8 PRO CG C 26.815 0.300 1 25 9 9 PHE H H 7.926 0.030 1 26 9 9 PHE HA H 4.444 0.030 1 27 9 9 PHE HB2 H 2.776 0.030 2 28 9 9 PHE HB3 H 3.056 0.030 2 29 9 9 PHE HD1 H 7.013 0.030 1 30 9 9 PHE HD2 H 7.013 0.030 1 31 9 9 PHE HE1 H 7.186 0.030 1 32 9 9 PHE HE2 H 7.186 0.030 1 33 9 9 PHE HZ H 7.085 0.030 1 34 9 9 PHE C C 173.805 0.300 1 35 9 9 PHE CA C 57.637 0.300 1 36 9 9 PHE CB C 39.328 0.300 1 37 9 9 PHE CD1 C 131.147 0.300 1 38 9 9 PHE CD2 C 131.147 0.300 1 39 9 9 PHE CE1 C 131.183 0.300 1 40 9 9 PHE CE2 C 131.183 0.300 1 41 9 9 PHE CZ C 129.502 0.300 1 42 9 9 PHE N N 118.239 0.300 1 43 10 10 ILE H H 7.556 0.030 1 44 10 10 ILE HA H 4.043 0.030 1 45 10 10 ILE HB H 1.633 0.030 1 46 10 10 ILE HD1 H 0.637 0.030 1 47 10 10 ILE HG12 H 1.361 0.030 2 48 10 10 ILE HG13 H 0.797 0.030 2 49 10 10 ILE HG2 H 0.680 0.030 1 50 10 10 ILE C C 175.378 0.300 1 51 10 10 ILE CA C 61.315 0.300 1 52 10 10 ILE CB C 39.164 0.300 1 53 10 10 ILE CD1 C 13.514 0.300 1 54 10 10 ILE CG1 C 28.170 0.300 1 55 10 10 ILE CG2 C 17.366 0.300 1 56 10 10 ILE N N 119.077 0.300 1 57 11 11 MET H H 8.531 0.030 1 58 11 11 MET HA H 4.227 0.030 1 59 11 11 MET HB2 H 2.054 0.030 2 60 11 11 MET HB3 H 1.563 0.030 2 61 11 11 MET HE H 1.972 0.030 1 62 11 11 MET HG2 H 2.307 0.030 2 63 11 11 MET HG3 H 2.391 0.030 2 64 11 11 MET C C 175.755 0.300 1 65 11 11 MET CA C 56.976 0.300 1 66 11 11 MET CB C 33.924 0.300 1 67 11 11 MET CE C 17.029 0.300 1 68 11 11 MET CG C 31.900 0.300 1 69 11 11 MET N N 125.431 0.300 1 70 12 12 ASP H H 7.254 0.030 1 71 12 12 ASP HA H 4.823 0.030 1 72 12 12 ASP HB2 H 2.608 0.030 2 73 12 12 ASP HB3 H 2.435 0.030 2 74 12 12 ASP C C 173.515 0.300 1 75 12 12 ASP CA C 54.187 0.300 1 76 12 12 ASP CB C 42.655 0.300 1 77 12 12 ASP N N 118.204 0.300 1 78 13 13 ALA H H 8.310 0.030 1 79 13 13 ALA HA H 4.316 0.030 1 80 13 13 ALA HB H 1.374 0.030 1 81 13 13 ALA C C 174.512 0.300 1 82 13 13 ALA CA C 50.035 0.300 1 83 13 13 ALA CB C 18.431 0.300 1 84 13 13 ALA N N 126.990 0.300 1 85 14 14 PRO HA H 4.784 0.030 1 86 14 14 PRO HB2 H 2.860 0.030 2 87 14 14 PRO HB3 H 1.922 0.030 2 88 14 14 PRO HD2 H 3.633 0.030 2 89 14 14 PRO HD3 H 3.981 0.030 2 90 14 14 PRO HG2 H 2.196 0.030 2 91 14 14 PRO HG3 H 1.914 0.030 2 92 14 14 PRO C C 175.951 0.300 1 93 14 14 PRO CA C 63.213 0.300 1 94 14 14 PRO CB C 32.143 0.300 1 95 14 14 PRO CD C 49.800 0.300 1 96 14 14 PRO CG C 26.976 0.300 1 97 15 15 ARG H H 8.058 0.030 1 98 15 15 ARG HA H 4.736 0.030 1 99 15 15 ARG HB2 H 1.772 0.030 2 100 15 15 ARG HB3 H 1.961 0.030 2 101 15 15 ARG HD2 H 3.280 0.030 1 102 15 15 ARG HD3 H 3.280 0.030 1 103 15 15 ARG HG2 H 1.787 0.030 1 104 15 15 ARG HG3 H 1.787 0.030 1 105 15 15 ARG C C 175.002 0.300 1 106 15 15 ARG CA C 53.957 0.300 1 107 15 15 ARG CB C 32.898 0.300 1 108 15 15 ARG CD C 43.465 0.300 1 109 15 15 ARG CG C 27.178 0.300 1 110 15 15 ARG N N 121.104 0.300 1 111 16 16 ASP H H 8.178 0.030 1 112 16 16 ASP HA H 4.742 0.030 1 113 16 16 ASP HB2 H 3.014 0.030 2 114 16 16 ASP HB3 H 2.576 0.030 2 115 16 16 ASP C C 175.820 0.300 1 116 16 16 ASP CA C 55.423 0.300 1 117 16 16 ASP CB C 41.120 0.300 1 118 16 16 ASP N N 120.807 0.300 1 119 17 17 LEU H H 8.375 0.030 1 120 17 17 LEU HA H 4.747 0.030 1 121 17 17 LEU HB2 H 1.493 0.030 2 122 17 17 LEU HB3 H 1.441 0.030 2 123 17 17 LEU HD1 H 0.779 0.030 1 124 17 17 LEU HD2 H 0.946 0.030 1 125 17 17 LEU HG H 1.289 0.030 1 126 17 17 LEU C C 173.984 0.300 1 127 17 17 LEU CA C 54.159 0.300 1 128 17 17 LEU CB C 46.464 0.300 1 129 17 17 LEU CD1 C 25.619 0.300 2 130 17 17 LEU CD2 C 23.875 0.300 2 131 17 17 LEU CG C 27.124 0.300 1 132 17 17 LEU N N 122.542 0.300 1 133 18 18 ASN H H 8.557 0.030 1 134 18 18 ASN HA H 5.670 0.030 1 135 18 18 ASN HB2 H 2.762 0.030 1 136 18 18 ASN HB3 H 2.762 0.030 1 137 18 18 ASN HD21 H 6.937 0.030 2 138 18 18 ASN HD22 H 7.524 0.030 2 139 18 18 ASN C C 173.501 0.300 1 140 18 18 ASN CA C 52.025 0.300 1 141 18 18 ASN CB C 39.803 0.300 1 142 18 18 ASN N N 125.752 0.300 1 143 18 18 ASN ND2 N 113.706 0.300 1 144 19 19 ILE H H 8.545 0.030 1 145 19 19 ILE HA H 4.635 0.030 1 146 19 19 ILE HB H 1.488 0.030 1 147 19 19 ILE HD1 H 0.868 0.030 1 148 19 19 ILE HG12 H 1.262 0.030 2 149 19 19 ILE HG13 H 1.467 0.030 2 150 19 19 ILE HG2 H 0.647 0.030 1 151 19 19 ILE C C 172.494 0.300 1 152 19 19 ILE CA C 58.442 0.300 1 153 19 19 ILE CB C 42.574 0.300 1 154 19 19 ILE CD1 C 14.567 0.300 1 155 19 19 ILE CG1 C 27.871 0.300 1 156 19 19 ILE CG2 C 17.683 0.300 1 157 19 19 ILE N N 123.593 0.300 1 158 20 20 SER H H 7.668 0.030 1 159 20 20 SER HA H 4.827 0.030 1 160 20 20 SER HB2 H 3.776 0.030 2 161 20 20 SER HB3 H 3.632 0.030 2 162 20 20 SER C C 173.244 0.300 1 163 20 20 SER CA C 58.240 0.300 1 164 20 20 SER CB C 64.678 0.300 1 165 20 20 SER N N 119.837 0.300 1 166 21 21 GLU H H 8.160 0.030 1 167 21 21 GLU HA H 3.541 0.030 1 168 21 21 GLU HB2 H 1.946 0.030 2 169 21 21 GLU HB3 H 1.868 0.030 2 170 21 21 GLU HG2 H 2.342 0.030 2 171 21 21 GLU HG3 H 2.294 0.030 2 172 21 21 GLU C C 176.486 0.300 1 173 21 21 GLU CA C 57.953 0.300 1 174 21 21 GLU CB C 30.116 0.300 1 175 21 21 GLU CG C 36.491 0.300 1 176 21 21 GLU N N 120.213 0.300 1 177 22 22 GLY H H 9.012 0.030 1 178 22 22 GLY HA2 H 4.408 0.030 2 179 22 22 GLY HA3 H 3.578 0.030 2 180 22 22 GLY C C 174.234 0.300 1 181 22 22 GLY CA C 44.986 0.300 1 182 22 22 GLY N N 112.598 0.300 1 183 23 23 ARG H H 7.299 0.030 1 184 23 23 ARG HA H 4.525 0.030 1 185 23 23 ARG HB2 H 2.062 0.030 2 186 23 23 ARG HB3 H 1.871 0.030 2 187 23 23 ARG HD2 H 3.213 0.030 1 188 23 23 ARG HD3 H 3.213 0.030 1 189 23 23 ARG HG2 H 1.710 0.030 2 190 23 23 ARG HG3 H 1.593 0.030 2 191 23 23 ARG C C 175.321 0.300 1 192 23 23 ARG CA C 55.050 0.300 1 193 23 23 ARG CB C 31.307 0.300 1 194 23 23 ARG CD C 42.932 0.300 1 195 23 23 ARG CG C 27.510 0.300 1 196 23 23 ARG N N 119.659 0.300 1 197 24 24 MET H H 8.244 0.030 1 198 24 24 MET HA H 4.468 0.030 1 199 24 24 MET HB2 H 2.002 0.030 2 200 24 24 MET HB3 H 2.152 0.030 2 201 24 24 MET HE H 2.038 0.030 1 202 24 24 MET HG2 H 2.507 0.030 2 203 24 24 MET HG3 H 2.761 0.030 2 204 24 24 MET C C 175.026 0.300 1 205 24 24 MET CA C 55.923 0.300 1 206 24 24 MET CB C 33.563 0.300 1 207 24 24 MET CE C 16.997 0.300 1 208 24 24 MET CG C 31.526 0.300 1 209 24 24 MET N N 120.416 0.300 1 210 25 25 ALA H H 8.032 0.030 1 211 25 25 ALA HA H 4.652 0.030 1 212 25 25 ALA HB H 0.842 0.030 1 213 25 25 ALA C C 175.021 0.300 1 214 25 25 ALA CA C 50.939 0.300 1 215 25 25 ALA CB C 23.664 0.300 1 216 25 25 ALA N N 123.119 0.300 1 217 26 26 GLU H H 7.854 0.030 1 218 26 26 GLU HA H 5.494 0.030 1 219 26 26 GLU HB2 H 1.743 0.030 2 220 26 26 GLU HB3 H 1.674 0.030 2 221 26 26 GLU HG2 H 2.130 0.030 2 222 26 26 GLU HG3 H 2.089 0.030 2 223 26 26 GLU C C 174.716 0.300 1 224 26 26 GLU CA C 54.479 0.300 1 225 26 26 GLU CB C 33.959 0.300 1 226 26 26 GLU CG C 37.005 0.300 1 227 26 26 GLU N N 116.970 0.300 1 228 27 27 LEU H H 8.629 0.030 1 229 27 27 LEU HA H 4.730 0.030 1 230 27 27 LEU HB2 H 1.385 0.030 2 231 27 27 LEU HB3 H 1.348 0.030 2 232 27 27 LEU HD1 H 0.486 0.030 1 233 27 27 LEU HD2 H 0.859 0.030 1 234 27 27 LEU HG H 1.313 0.030 1 235 27 27 LEU C C 174.905 0.300 1 236 27 27 LEU CA C 53.411 0.300 1 237 27 27 LEU CB C 45.543 0.300 1 238 27 27 LEU CD1 C 26.155 0.300 2 239 27 27 LEU CD2 C 24.565 0.300 2 240 27 27 LEU CG C 27.057 0.300 1 241 27 27 LEU N N 121.205 0.300 1 242 28 28 LYS H H 8.576 0.030 1 243 28 28 LYS HA H 4.284 0.030 1 244 28 28 LYS HB2 H 1.588 0.030 2 245 28 28 LYS HB3 H 1.761 0.030 2 246 28 28 LYS HD2 H 1.592 0.030 2 247 28 28 LYS HD3 H 1.547 0.030 2 248 28 28 LYS HE2 H 2.918 0.030 1 249 28 28 LYS HE3 H 2.918 0.030 1 250 28 28 LYS HG2 H 1.450 0.030 2 251 28 28 LYS HG3 H 1.372 0.030 2 252 28 28 LYS C C 174.570 0.300 1 253 28 28 LYS CA C 55.768 0.300 1 254 28 28 LYS CB C 33.834 0.300 1 255 28 28 LYS CD C 28.806 0.300 1 256 28 28 LYS CE C 42.216 0.300 1 257 28 28 LYS CG C 25.010 0.300 1 258 28 28 LYS N N 121.755 0.300 1 259 29 29 CYS H H 8.541 0.030 1 260 29 29 CYS HA H 4.363 0.030 1 261 29 29 CYS HB2 H 3.493 0.030 2 262 29 29 CYS HB3 H 3.323 0.030 2 263 29 29 CYS C C 171.584 0.300 1 264 29 29 CYS CA C 55.106 0.300 1 265 29 29 CYS CB C 41.485 0.300 1 266 29 29 CYS N N 117.560 0.300 1 267 30 30 ARG H H 8.302 0.030 1 268 30 30 ARG HA H 4.646 0.030 1 269 30 30 ARG HB2 H 1.818 0.030 1 270 30 30 ARG HB3 H 1.818 0.030 1 271 30 30 ARG HD2 H 3.341 0.030 2 272 30 30 ARG HD3 H 3.241 0.030 2 273 30 30 ARG HG2 H 1.610 0.030 2 274 30 30 ARG HG3 H 1.821 0.030 2 275 30 30 ARG C C 176.310 0.300 1 276 30 30 ARG CA C 56.090 0.300 1 277 30 30 ARG CB C 31.515 0.300 1 278 30 30 ARG CD C 43.271 0.300 1 279 30 30 ARG CG C 27.847 0.300 1 280 30 30 ARG N N 123.864 0.300 1 281 31 31 THR H H 8.268 0.030 1 282 31 31 THR HA H 4.839 0.030 1 283 31 31 THR HB H 4.305 0.030 1 284 31 31 THR HG2 H 1.100 0.030 1 285 31 31 THR C C 172.210 0.300 1 286 31 31 THR CA C 59.404 0.300 1 287 31 31 THR CB C 69.740 0.300 1 288 31 31 THR CG2 C 23.050 0.300 1 289 31 31 THR N N 117.007 0.300 1 290 32 32 PRO HA H 4.744 0.030 1 291 32 32 PRO HB2 H 2.462 0.030 2 292 32 32 PRO HB3 H 1.848 0.030 2 293 32 32 PRO HD2 H 3.604 0.030 1 294 32 32 PRO HD3 H 3.604 0.030 1 295 32 32 PRO HG2 H 1.966 0.030 2 296 32 32 PRO HG3 H 1.859 0.030 2 297 32 32 PRO CA C 61.833 0.300 1 298 32 32 PRO CB C 30.554 0.300 1 299 32 32 PRO CD C 51.042 0.300 1 300 32 32 PRO CG C 27.621 0.300 1 301 33 33 PRO HA H 4.452 0.030 1 302 33 33 PRO HB2 H 2.429 0.030 2 303 33 33 PRO HB3 H 1.863 0.030 2 304 33 33 PRO HD2 H 3.832 0.030 2 305 33 33 PRO HD3 H 3.570 0.030 2 306 33 33 PRO HG2 H 2.083 0.030 2 307 33 33 PRO HG3 H 2.046 0.030 2 308 33 33 PRO C C 176.118 0.300 1 309 33 33 PRO CA C 63.726 0.300 1 310 33 33 PRO CB C 32.281 0.300 1 311 33 33 PRO CD C 50.556 0.300 1 312 33 33 PRO CG C 27.637 0.300 1 313 34 34 MET H H 8.876 0.030 1 314 34 34 MET HA H 4.153 0.030 1 315 34 34 MET HB2 H 2.269 0.030 2 316 34 34 MET HB3 H 2.406 0.030 2 317 34 34 MET HE H 2.100 0.030 1 318 34 34 MET HG2 H 2.481 0.030 2 319 34 34 MET HG3 H 2.581 0.030 2 320 34 34 MET C C 176.172 0.300 1 321 34 34 MET CA C 56.460 0.300 1 322 34 34 MET CB C 29.059 0.300 1 323 34 34 MET CE C 16.932 0.300 1 324 34 34 MET CG C 32.769 0.300 1 325 34 34 MET N N 114.507 0.300 1 326 35 35 SER H H 7.837 0.030 1 327 35 35 SER HA H 5.156 0.030 1 328 35 35 SER HB2 H 3.857 0.030 2 329 35 35 SER HB3 H 3.734 0.030 2 330 35 35 SER C C 173.251 0.300 1 331 35 35 SER CA C 58.122 0.300 1 332 35 35 SER CB C 64.774 0.300 1 333 35 35 SER N N 114.151 0.300 1 334 36 36 SER H H 8.948 0.030 1 335 36 36 SER HA H 4.878 0.030 1 336 36 36 SER HB2 H 3.852 0.030 1 337 36 36 SER HB3 H 3.852 0.030 1 338 36 36 SER C C 173.230 0.300 1 339 36 36 SER CA C 57.349 0.300 1 340 36 36 SER CB C 64.644 0.300 1 341 36 36 SER N N 118.848 0.300 1 342 37 37 VAL H H 8.425 0.030 1 343 37 37 VAL HA H 4.757 0.030 1 344 37 37 VAL HB H 1.892 0.030 1 345 37 37 VAL HG1 H 0.891 0.030 1 346 37 37 VAL HG2 H 0.952 0.030 1 347 37 37 VAL C C 175.193 0.300 1 348 37 37 VAL CA C 61.776 0.300 1 349 37 37 VAL CB C 35.193 0.300 1 350 37 37 VAL CG1 C 22.323 0.300 2 351 37 37 VAL CG2 C 22.719 0.300 2 352 37 37 VAL N N 124.052 0.300 1 353 38 38 LYS H H 8.713 0.030 1 354 38 38 LYS HA H 4.940 0.030 1 355 38 38 LYS HB2 H 1.716 0.030 2 356 38 38 LYS HB3 H 1.580 0.030 2 357 38 38 LYS HD2 H 1.556 0.030 1 358 38 38 LYS HD3 H 1.556 0.030 1 359 38 38 LYS HE2 H 2.913 0.030 1 360 38 38 LYS HE3 H 2.913 0.030 1 361 38 38 LYS HG2 H 1.415 0.030 2 362 38 38 LYS HG3 H 1.352 0.030 2 363 38 38 LYS C C 173.566 0.300 1 364 38 38 LYS CA C 54.964 0.300 1 365 38 38 LYS CB C 37.126 0.300 1 366 38 38 LYS CD C 29.616 0.300 1 367 38 38 LYS CE C 42.205 0.300 1 368 38 38 LYS CG C 25.655 0.300 1 369 38 38 LYS N N 126.048 0.300 1 370 39 39 TRP H H 9.257 0.030 1 371 39 39 TRP HA H 5.514 0.030 1 372 39 39 TRP HB2 H 2.926 0.030 2 373 39 39 TRP HB3 H 2.605 0.030 2 374 39 39 TRP HD1 H 6.834 0.030 1 375 39 39 TRP HE1 H 10.528 0.030 1 376 39 39 TRP HE3 H 7.339 0.030 1 377 39 39 TRP HH2 H 6.855 0.030 1 378 39 39 TRP HZ2 H 7.383 0.030 1 379 39 39 TRP HZ3 H 6.777 0.030 1 380 39 39 TRP C C 174.294 0.300 1 381 39 39 TRP CA C 55.941 0.300 1 382 39 39 TRP CB C 32.566 0.300 1 383 39 39 TRP CD1 C 125.149 0.300 1 384 39 39 TRP CE3 C 119.536 0.300 1 385 39 39 TRP CH2 C 123.681 0.300 1 386 39 39 TRP CZ2 C 116.967 0.300 1 387 39 39 TRP CZ3 C 120.662 0.300 1 388 39 39 TRP N N 119.619 0.300 1 389 39 39 TRP NE1 N 129.930 0.300 1 390 40 40 LEU H H 9.569 0.030 1 391 40 40 LEU HA H 5.017 0.030 1 392 40 40 LEU HB2 H 1.891 0.030 2 393 40 40 LEU HB3 H 1.464 0.030 2 394 40 40 LEU HD1 H 0.838 0.030 1 395 40 40 LEU HD2 H 0.836 0.030 1 396 40 40 LEU HG H 1.550 0.030 1 397 40 40 LEU C C 176.467 0.300 1 398 40 40 LEU CA C 53.709 0.300 1 399 40 40 LEU CB C 44.376 0.300 1 400 40 40 LEU CD1 C 26.064 0.300 2 401 40 40 LEU CD2 C 24.147 0.300 2 402 40 40 LEU CG C 27.249 0.300 1 403 40 40 LEU N N 124.899 0.300 1 404 41 41 LEU H H 9.029 0.030 1 405 41 41 LEU HA H 4.348 0.030 1 406 41 41 LEU HB2 H 1.863 0.030 2 407 41 41 LEU HB3 H 1.638 0.030 2 408 41 41 LEU HD1 H 0.848 0.030 1 409 41 41 LEU HD2 H 0.846 0.030 1 410 41 41 LEU HG H 1.960 0.030 1 411 41 41 LEU C C 177.115 0.300 1 412 41 41 LEU CA C 53.554 0.300 1 413 41 41 LEU CB C 39.178 0.300 1 414 41 41 LEU CD1 C 23.039 0.300 2 415 41 41 LEU CD2 C 24.019 0.300 2 416 41 41 LEU CG C 28.730 0.300 1 417 41 41 LEU N N 128.610 0.300 1 418 42 42 PRO HA H 4.275 0.030 1 419 42 42 PRO HB2 H 1.917 0.030 2 420 42 42 PRO HB3 H 2.416 0.030 2 421 42 42 PRO HD2 H 3.175 0.030 2 422 42 42 PRO HD3 H 1.993 0.030 2 423 42 42 PRO HG2 H 1.637 0.030 2 424 42 42 PRO HG3 H 1.484 0.030 2 425 42 42 PRO C C 177.265 0.300 1 426 42 42 PRO CA C 65.398 0.300 1 427 42 42 PRO CB C 31.415 0.300 1 428 42 42 PRO CD C 50.088 0.300 1 429 42 42 PRO CG C 27.291 0.300 1 430 43 43 ASN H H 7.514 0.030 1 431 43 43 ASN HA H 4.599 0.030 1 432 43 43 ASN HB2 H 2.870 0.030 2 433 43 43 ASN HB3 H 3.322 0.030 2 434 43 43 ASN HD21 H 7.650 0.030 2 435 43 43 ASN HD22 H 6.664 0.030 2 436 43 43 ASN C C 176.861 0.300 1 437 43 43 ASN CA C 52.348 0.300 1 438 43 43 ASN CB C 37.249 0.300 1 439 43 43 ASN N N 111.374 0.300 1 440 43 43 ASN ND2 N 109.894 0.300 1 441 44 44 GLY H H 8.401 0.030 1 442 44 44 GLY HA2 H 3.612 0.030 2 443 44 44 GLY HA3 H 4.346 0.030 2 444 44 44 GLY C C 174.411 0.300 1 445 44 44 GLY CA C 45.248 0.300 1 446 44 44 GLY N N 108.708 0.300 1 447 45 45 THR H H 7.680 0.030 1 448 45 45 THR HA H 4.192 0.030 1 449 45 45 THR HB H 4.174 0.030 1 450 45 45 THR HG2 H 1.205 0.030 1 451 45 45 THR C C 172.109 0.300 1 452 45 45 THR CA C 63.518 0.300 1 453 45 45 THR CB C 70.063 0.300 1 454 45 45 THR CG2 C 21.689 0.300 1 455 45 45 THR N N 116.659 0.300 1 456 46 46 VAL H H 8.367 0.030 1 457 46 46 VAL HA H 5.260 0.030 1 458 46 46 VAL HB H 1.907 0.030 1 459 46 46 VAL HG1 H 0.950 0.030 1 460 46 46 VAL HG2 H 0.833 0.030 1 461 46 46 VAL C C 176.376 0.300 1 462 46 46 VAL CA C 60.744 0.300 1 463 46 46 VAL CB C 33.499 0.300 1 464 46 46 VAL CG1 C 21.985 0.300 2 465 46 46 VAL CG2 C 22.202 0.300 2 466 46 46 VAL N N 124.067 0.300 1 467 47 47 LEU H H 9.621 0.030 1 468 47 47 LEU HA H 5.074 0.030 1 469 47 47 LEU HB2 H 1.444 0.030 1 470 47 47 LEU HB3 H 1.444 0.030 1 471 47 47 LEU HD1 H 0.623 0.030 1 472 47 47 LEU HD2 H 0.887 0.030 1 473 47 47 LEU HG H 1.548 0.030 1 474 47 47 LEU C C 175.439 0.300 1 475 47 47 LEU CA C 52.960 0.300 1 476 47 47 LEU CB C 46.403 0.300 1 477 47 47 LEU CD1 C 26.573 0.300 2 478 47 47 LEU CD2 C 23.500 0.300 2 479 47 47 LEU CG C 27.038 0.300 1 480 47 47 LEU N N 128.327 0.300 1 481 48 48 SER H H 9.185 0.030 1 482 48 48 SER HA H 5.050 0.030 1 483 48 48 SER HB2 H 4.421 0.030 2 484 48 48 SER HB3 H 3.896 0.030 2 485 48 48 SER C C 175.911 0.300 1 486 48 48 SER CA C 56.559 0.300 1 487 48 48 SER CB C 67.826 0.300 1 488 48 48 SER N N 115.531 0.300 1 489 49 49 HIS HA H 4.707 0.030 1 490 49 49 HIS HB2 H 3.254 0.030 1 491 49 49 HIS HB3 H 3.254 0.030 1 492 49 49 HIS HD2 H 7.186 0.030 1 493 49 49 HIS HE1 H 7.950 0.030 1 494 49 49 HIS CA C 59.398 0.300 1 495 49 49 HIS CB C 29.590 0.300 1 496 49 49 HIS CD2 C 122.329 0.300 1 497 49 49 HIS CE1 C 138.354 0.300 1 498 50 50 ALA HA H 4.334 0.030 1 499 50 50 ALA HB H 1.320 0.030 1 500 50 50 ALA C C 178.269 0.300 1 501 50 50 ALA CA C 52.245 0.300 1 502 50 50 ALA CB C 19.259 0.300 1 503 51 51 SER H H 7.769 0.030 1 504 51 51 SER HA H 4.376 0.030 1 505 51 51 SER HB2 H 4.221 0.030 2 506 51 51 SER HB3 H 4.106 0.030 2 507 51 51 SER C C 172.511 0.300 1 508 51 51 SER CA C 60.316 0.300 1 509 51 51 SER CB C 64.109 0.300 1 510 51 51 SER N N 116.266 0.300 1 511 52 52 ARG H H 8.696 0.030 1 512 52 52 ARG HA H 4.757 0.030 1 513 52 52 ARG HB2 H 1.873 0.030 2 514 52 52 ARG HB3 H 1.657 0.030 2 515 52 52 ARG HD2 H 3.167 0.030 2 516 52 52 ARG HD3 H 3.264 0.030 2 517 52 52 ARG HG2 H 1.655 0.030 2 518 52 52 ARG HG3 H 1.528 0.030 2 519 52 52 ARG C C 175.503 0.300 1 520 52 52 ARG CA C 54.101 0.300 1 521 52 52 ARG CB C 30.315 0.300 1 522 52 52 ARG CD C 43.241 0.300 1 523 52 52 ARG CG C 26.694 0.300 1 524 53 53 HIS H H 8.793 0.030 1 525 53 53 HIS HA H 4.618 0.030 1 526 53 53 HIS HB2 H 2.970 0.030 2 527 53 53 HIS HB3 H 3.969 0.030 2 528 53 53 HIS HD2 H 7.175 0.030 1 529 53 53 HIS HE1 H 7.581 0.030 1 530 53 53 HIS C C 175.202 0.300 1 531 53 53 HIS CA C 55.770 0.300 1 532 53 53 HIS CB C 32.030 0.300 1 533 53 53 HIS CD2 C 118.426 0.300 1 534 53 53 HIS CE1 C 137.831 0.300 1 535 53 53 HIS N N 127.977 0.300 1 536 54 54 PRO HA H 4.347 0.030 1 537 54 54 PRO HB2 H 1.901 0.030 2 538 54 54 PRO HB3 H 2.289 0.030 2 539 54 54 PRO HD2 H 3.433 0.030 2 540 54 54 PRO HD3 H 2.387 0.030 2 541 54 54 PRO HG2 H 1.703 0.030 2 542 54 54 PRO HG3 H 1.880 0.030 2 543 54 54 PRO C C 177.066 0.300 1 544 54 54 PRO CA C 64.574 0.300 1 545 54 54 PRO CB C 32.461 0.300 1 546 54 54 PRO CD C 50.285 0.300 1 547 54 54 PRO CG C 27.477 0.300 1 548 55 55 ARG H H 9.905 0.030 1 549 55 55 ARG HA H 4.757 0.030 1 550 55 55 ARG HB2 H 1.950 0.030 2 551 55 55 ARG HB3 H 1.756 0.030 2 552 55 55 ARG HD2 H 2.688 0.030 2 553 55 55 ARG HD3 H 3.021 0.030 2 554 55 55 ARG HE H 7.508 0.030 1 555 55 55 ARG HG2 H 1.490 0.030 2 556 55 55 ARG HG3 H 1.536 0.030 2 557 55 55 ARG C C 174.731 0.300 1 558 55 55 ARG CA C 56.832 0.300 1 559 55 55 ARG CB C 36.051 0.300 1 560 55 55 ARG CD C 42.436 0.300 1 561 55 55 ARG CG C 28.707 0.300 1 562 55 55 ARG N N 119.571 0.300 1 563 55 55 ARG NE N 81.892 0.300 1 564 56 56 ILE H H 8.485 0.030 1 565 56 56 ILE HA H 4.688 0.030 1 566 56 56 ILE HB H 0.513 0.030 1 567 56 56 ILE HD1 H 0.364 0.030 1 568 56 56 ILE HG12 H 1.062 0.030 2 569 56 56 ILE HG13 H 0.192 0.030 2 570 56 56 ILE HG2 H -0.238 0.030 1 571 56 56 ILE C C 174.176 0.300 1 572 56 56 ILE CA C 59.936 0.300 1 573 56 56 ILE CB C 39.360 0.300 1 574 56 56 ILE CD1 C 13.956 0.300 1 575 56 56 ILE CG1 C 26.910 0.300 1 576 56 56 ILE CG2 C 17.861 0.300 1 577 56 56 ILE N N 125.212 0.300 1 578 57 57 SER H H 9.056 0.030 1 579 57 57 SER HA H 4.658 0.030 1 580 57 57 SER HB2 H 3.558 0.030 2 581 57 57 SER HB3 H 3.772 0.030 2 582 57 57 SER C C 171.600 0.300 1 583 57 57 SER CA C 56.544 0.300 1 584 57 57 SER CB C 66.369 0.300 1 585 57 57 SER N N 119.494 0.300 1 586 58 58 VAL H H 8.695 0.030 1 587 58 58 VAL HA H 4.700 0.030 1 588 58 58 VAL HB H 1.658 0.030 1 589 58 58 VAL HG1 H 1.084 0.030 1 590 58 58 VAL HG2 H 0.716 0.030 1 591 58 58 VAL C C 176.614 0.300 1 592 58 58 VAL CA C 60.799 0.300 1 593 58 58 VAL CB C 32.033 0.300 1 594 58 58 VAL CG1 C 21.255 0.300 2 595 58 58 VAL CG2 C 21.931 0.300 2 596 58 58 VAL N N 122.393 0.300 1 597 59 59 LEU H H 9.449 0.030 1 598 59 59 LEU HA H 4.580 0.030 1 599 59 59 LEU HB2 H 2.104 0.030 2 600 59 59 LEU HB3 H 1.796 0.030 2 601 59 59 LEU HD1 H 0.896 0.030 1 602 59 59 LEU HD2 H 0.774 0.030 1 603 59 59 LEU HG H 1.618 0.030 1 604 59 59 LEU C C 179.382 0.300 1 605 59 59 LEU CA C 54.366 0.300 1 606 59 59 LEU CB C 41.253 0.300 1 607 59 59 LEU CD1 C 25.328 0.300 2 608 59 59 LEU CD2 C 21.737 0.300 2 609 59 59 LEU CG C 27.141 0.300 1 610 59 59 LEU N N 126.298 0.300 1 611 60 60 ASN H H 7.956 0.030 1 612 60 60 ASN HA H 4.092 0.030 1 613 60 60 ASN HB2 H 2.816 0.030 2 614 60 60 ASN HB3 H 2.735 0.030 2 615 60 60 ASN HD21 H 7.595 0.030 2 616 60 60 ASN HD22 H 6.900 0.030 2 617 60 60 ASN C C 175.455 0.300 1 618 60 60 ASN CA C 56.228 0.300 1 619 60 60 ASN CB C 37.986 0.300 1 620 60 60 ASN ND2 N 112.381 0.300 1 621 61 61 ASP H H 7.744 0.030 1 622 61 61 ASP HA H 4.642 0.030 1 623 61 61 ASP HB2 H 3.163 0.030 2 624 61 61 ASP HB3 H 2.586 0.030 2 625 61 61 ASP C C 177.566 0.300 1 626 61 61 ASP CA C 53.009 0.300 1 627 61 61 ASP CB C 40.014 0.300 1 628 61 61 ASP N N 116.399 0.300 1 629 62 62 GLY H H 8.136 0.030 1 630 62 62 GLY HA2 H 3.525 0.030 2 631 62 62 GLY HA3 H 4.812 0.030 2 632 62 62 GLY C C 172.748 0.300 1 633 62 62 GLY CA C 45.349 0.300 1 634 62 62 GLY N N 109.761 0.300 1 635 63 63 THR H H 7.675 0.030 1 636 63 63 THR HA H 4.275 0.030 1 637 63 63 THR HB H 4.000 0.030 1 638 63 63 THR HG2 H 0.978 0.030 1 639 63 63 THR C C 172.304 0.300 1 640 63 63 THR CA C 64.141 0.300 1 641 63 63 THR CB C 69.550 0.300 1 642 63 63 THR CG2 C 21.944 0.300 1 643 63 63 THR N N 117.394 0.300 1 644 64 64 LEU H H 8.920 0.030 1 645 64 64 LEU HA H 4.276 0.030 1 646 64 64 LEU HB2 H 0.705 0.030 2 647 64 64 LEU HB3 H -1.208 0.030 2 648 64 64 LEU HD1 H -0.088 0.030 1 649 64 64 LEU HD2 H -0.124 0.030 1 650 64 64 LEU HG H 0.143 0.030 1 651 64 64 LEU C C 173.749 0.300 1 652 64 64 LEU CA C 53.462 0.300 1 653 64 64 LEU CB C 41.181 0.300 1 654 64 64 LEU CD1 C 24.151 0.300 2 655 64 64 LEU CD2 C 27.651 0.300 2 656 64 64 LEU CG C 24.963 0.300 1 657 64 64 LEU N N 129.160 0.300 1 658 65 65 ASN H H 9.229 0.030 1 659 65 65 ASN HA H 5.117 0.030 1 660 65 65 ASN HB2 H 2.590 0.030 2 661 65 65 ASN HB3 H 2.141 0.030 2 662 65 65 ASN HD21 H 8.223 0.030 2 663 65 65 ASN HD22 H 6.506 0.030 2 664 65 65 ASN C C 172.669 0.300 1 665 65 65 ASN CA C 52.563 0.300 1 666 65 65 ASN CB C 42.655 0.300 1 667 65 65 ASN N N 127.149 0.300 1 668 65 65 ASN ND2 N 113.964 0.300 1 669 66 66 PHE H H 9.166 0.030 1 670 66 66 PHE HA H 4.679 0.030 1 671 66 66 PHE HB2 H 2.866 0.030 2 672 66 66 PHE HB3 H 2.168 0.030 2 673 66 66 PHE HD1 H 6.743 0.030 1 674 66 66 PHE HD2 H 6.743 0.030 1 675 66 66 PHE HE1 H 6.587 0.030 1 676 66 66 PHE HE2 H 6.587 0.030 1 677 66 66 PHE HZ H 6.218 0.030 1 678 66 66 PHE C C 175.876 0.300 1 679 66 66 PHE CA C 54.992 0.300 1 680 66 66 PHE CB C 40.177 0.300 1 681 66 66 PHE CD1 C 132.138 0.300 1 682 66 66 PHE CD2 C 132.138 0.300 1 683 66 66 PHE CE1 C 129.851 0.300 1 684 66 66 PHE CE2 C 129.851 0.300 1 685 66 66 PHE CZ C 129.837 0.300 1 686 66 66 PHE N N 124.722 0.300 1 687 67 67 SER H H 8.951 0.030 1 688 67 67 SER HA H 4.097 0.030 1 689 67 67 SER HB2 H 4.056 0.030 2 690 67 67 SER HB3 H 4.017 0.030 2 691 67 67 SER C C 175.496 0.300 1 692 67 67 SER CA C 61.506 0.300 1 693 67 67 SER CB C 62.315 0.300 1 694 67 67 SER N N 120.418 0.300 1 695 68 68 HIS H H 6.741 0.030 1 696 68 68 HIS HA H 4.279 0.030 1 697 68 68 HIS HB2 H 2.657 0.030 2 698 68 68 HIS HB3 H 3.163 0.030 2 699 68 68 HIS HD2 H 6.798 0.030 1 700 68 68 HIS HE1 H 7.845 0.030 1 701 68 68 HIS C C 174.128 0.300 1 702 68 68 HIS CA C 55.635 0.300 1 703 68 68 HIS CB C 31.782 0.300 1 704 68 68 HIS CD2 C 121.589 0.300 1 705 68 68 HIS CE1 C 137.749 0.300 1 706 68 68 HIS N N 112.834 0.300 1 707 69 69 VAL H H 8.031 0.030 1 708 69 69 VAL HA H 4.354 0.030 1 709 69 69 VAL HB H 1.865 0.030 1 710 69 69 VAL HG1 H 0.431 0.030 1 711 69 69 VAL HG2 H 0.754 0.030 1 712 69 69 VAL C C 175.027 0.300 1 713 69 69 VAL CA C 60.425 0.300 1 714 69 69 VAL CB C 33.748 0.300 1 715 69 69 VAL CG1 C 22.687 0.300 2 716 69 69 VAL CG2 C 21.276 0.300 2 717 69 69 VAL N N 117.079 0.300 1 718 70 70 LEU H H 9.055 0.030 1 719 70 70 LEU HA H 5.021 0.030 1 720 70 70 LEU HB2 H 1.661 0.030 2 721 70 70 LEU HB3 H 1.480 0.030 2 722 70 70 LEU HD1 H 0.864 0.030 1 723 70 70 LEU HD2 H 0.984 0.030 1 724 70 70 LEU HG H 1.470 0.030 1 725 70 70 LEU C C 178.763 0.300 1 726 70 70 LEU CA C 52.682 0.300 1 727 70 70 LEU CB C 45.706 0.300 1 728 70 70 LEU CD1 C 25.348 0.300 2 729 70 70 LEU CD2 C 23.175 0.300 2 730 70 70 LEU CG C 27.449 0.300 1 731 70 70 LEU N N 124.444 0.300 1 732 71 71 LEU H H 9.324 0.030 1 733 71 71 LEU HA H 3.751 0.030 1 734 71 71 LEU HB2 H 1.572 0.030 2 735 71 71 LEU HB3 H 1.714 0.030 2 736 71 71 LEU HD1 H 0.900 0.030 1 737 71 71 LEU HD2 H 0.779 0.030 1 738 71 71 LEU HG H 1.648 0.030 1 739 71 71 LEU C C 179.443 0.300 1 740 71 71 LEU CA C 58.729 0.300 1 741 71 71 LEU CB C 41.836 0.300 1 742 71 71 LEU CD1 C 25.219 0.300 2 743 71 71 LEU CD2 C 23.799 0.300 2 744 71 71 LEU CG C 27.285 0.300 1 745 71 71 LEU N N 123.480 0.300 1 746 72 72 SER H H 7.710 0.030 1 747 72 72 SER HA H 4.280 0.030 1 748 72 72 SER HB2 H 3.812 0.030 2 749 72 72 SER HB3 H 4.195 0.030 2 750 72 72 SER C C 175.048 0.300 1 751 72 72 SER CA C 59.189 0.300 1 752 72 72 SER CB C 62.562 0.300 1 753 72 72 SER N N 108.423 0.300 1 754 73 73 ASP H H 8.241 0.030 1 755 73 73 ASP HA H 4.713 0.030 1 756 73 73 ASP HB2 H 2.863 0.030 2 757 73 73 ASP HB3 H 2.749 0.030 2 758 73 73 ASP C C 176.634 0.300 1 759 73 73 ASP CA C 55.423 0.300 1 760 73 73 ASP CB C 41.200 0.300 1 761 73 73 ASP N N 120.891 0.300 1 762 74 74 THR H H 7.415 0.030 1 763 74 74 THR HA H 4.376 0.030 1 764 74 74 THR HB H 4.158 0.030 1 765 74 74 THR HG2 H 1.562 0.030 1 766 74 74 THR C C 174.191 0.300 1 767 74 74 THR CA C 64.177 0.300 1 768 74 74 THR CB C 70.678 0.300 1 769 74 74 THR CG2 C 22.184 0.300 1 770 74 74 THR N N 118.740 0.300 1 771 75 75 GLY H H 8.855 0.030 1 772 75 75 GLY HA2 H 4.338 0.030 2 773 75 75 GLY HA3 H 3.680 0.030 2 774 75 75 GLY C C 170.301 0.300 1 775 75 75 GLY CA C 44.413 0.300 1 776 75 75 GLY N N 114.456 0.300 1 777 76 76 VAL H H 8.422 0.030 1 778 76 76 VAL HA H 4.566 0.030 1 779 76 76 VAL HB H 1.932 0.030 1 780 76 76 VAL HG1 H 1.076 0.030 1 781 76 76 VAL HG2 H 0.885 0.030 1 782 76 76 VAL C C 175.395 0.300 1 783 76 76 VAL CA C 62.552 0.300 1 784 76 76 VAL CB C 32.826 0.300 1 785 76 76 VAL CG1 C 22.673 0.300 2 786 76 76 VAL CG2 C 21.131 0.300 2 787 76 76 VAL N N 119.967 0.300 1 788 77 77 TYR H H 9.468 0.030 1 789 77 77 TYR HA H 4.821 0.030 1 790 77 77 TYR HB2 H 3.047 0.030 2 791 77 77 TYR HB3 H 2.971 0.030 2 792 77 77 TYR HD1 H 7.106 0.030 1 793 77 77 TYR HD2 H 7.106 0.030 1 794 77 77 TYR HE1 H 6.820 0.030 1 795 77 77 TYR HE2 H 6.820 0.030 1 796 77 77 TYR C C 175.746 0.300 1 797 77 77 TYR CA C 57.809 0.300 1 798 77 77 TYR CB C 42.160 0.300 1 799 77 77 TYR CD1 C 132.756 0.300 1 800 77 77 TYR CD2 C 132.756 0.300 1 801 77 77 TYR CE1 C 118.547 0.300 1 802 77 77 TYR CE2 C 118.547 0.300 1 803 77 77 TYR N N 128.800 0.300 1 804 78 78 THR H H 8.622 0.030 1 805 78 78 THR HA H 5.023 0.030 1 806 78 78 THR HB H 4.008 0.030 1 807 78 78 THR HG2 H 0.962 0.030 1 808 78 78 THR C C 172.131 0.300 1 809 78 78 THR CA C 61.718 0.300 1 810 78 78 THR CB C 71.566 0.300 1 811 78 78 THR CG2 C 20.831 0.300 1 812 78 78 THR N N 116.840 0.300 1 813 79 79 CYS H H 9.198 0.030 1 814 79 79 CYS HA H 3.387 0.030 1 815 79 79 CYS HB2 H 2.210 0.030 2 816 79 79 CYS HB3 H 1.550 0.030 2 817 79 79 CYS C C 172.236 0.300 1 818 79 79 CYS CA C 53.848 0.300 1 819 79 79 CYS CB C 41.606 0.300 1 820 79 79 CYS N N 129.550 0.300 1 821 80 80 MET H H 9.014 0.030 1 822 80 80 MET HA H 4.890 0.030 1 823 80 80 MET HB2 H 1.925 0.030 2 824 80 80 MET HB3 H 1.835 0.030 2 825 80 80 MET HE H 1.942 0.030 1 826 80 80 MET HG2 H 2.230 0.030 2 827 80 80 MET HG3 H 2.288 0.030 2 828 80 80 MET C C 175.016 0.300 1 829 80 80 MET CA C 54.877 0.300 1 830 80 80 MET CB C 33.832 0.300 1 831 80 80 MET CE C 17.239 0.300 1 832 80 80 MET CG C 31.170 0.300 1 833 80 80 MET N N 126.452 0.300 1 834 81 81 VAL H H 8.921 0.030 1 835 81 81 VAL HA H 4.924 0.030 1 836 81 81 VAL HB H 1.896 0.030 1 837 81 81 VAL HG1 H 0.817 0.030 1 838 81 81 VAL HG2 H 0.927 0.030 1 839 81 81 VAL C C 176.262 0.300 1 840 81 81 VAL CA C 61.345 0.300 1 841 81 81 VAL CB C 34.312 0.300 1 842 81 81 VAL CG1 C 22.742 0.300 2 843 81 81 VAL CG2 C 21.857 0.300 2 844 81 81 VAL N N 125.887 0.300 1 845 82 82 THR H H 8.804 0.030 1 846 82 82 THR HA H 4.963 0.030 1 847 82 82 THR HB H 3.989 0.030 1 848 82 82 THR HG2 H 1.168 0.030 1 849 82 82 THR C C 173.077 0.300 1 850 82 82 THR CA C 61.287 0.300 1 851 82 82 THR CB C 71.135 0.300 1 852 82 82 THR CG2 C 21.388 0.300 1 853 82 82 THR N N 122.127 0.300 1 854 83 83 ASN H H 8.696 0.030 1 855 83 83 ASN HA H 4.953 0.030 1 856 83 83 ASN HB2 H 2.752 0.030 2 857 83 83 ASN HB3 H 2.650 0.030 2 858 83 83 ASN HD21 H 7.533 0.030 2 859 83 83 ASN HD22 H 6.479 0.030 2 860 83 83 ASN C C 175.008 0.300 1 861 83 83 ASN CA C 52.335 0.300 1 862 83 83 ASN CB C 41.079 0.300 1 863 83 83 ASN N N 124.199 0.300 1 864 83 83 ASN ND2 N 112.573 0.300 1 865 84 84 VAL H H 8.199 0.030 1 866 84 84 VAL HA H 3.949 0.030 1 867 84 84 VAL HB H 2.154 0.030 1 868 84 84 VAL HG1 H 0.993 0.030 1 869 84 84 VAL HG2 H 0.983 0.030 1 870 84 84 VAL C C 176.054 0.300 1 871 84 84 VAL CA C 64.937 0.300 1 872 84 84 VAL CB C 31.663 0.300 1 873 84 84 VAL CG1 C 20.600 0.300 2 874 84 84 VAL CG2 C 20.540 0.300 2 875 84 84 VAL N N 120.639 0.300 1 876 85 85 ALA H H 8.473 0.030 1 877 85 85 ALA HA H 4.436 0.030 1 878 85 85 ALA HB H 1.405 0.030 1 879 85 85 ALA C C 177.266 0.300 1 880 85 85 ALA CA C 52.124 0.300 1 881 85 85 ALA CB C 19.580 0.300 1 882 85 85 ALA N N 121.716 0.300 1 883 86 86 GLY H H 7.617 0.030 1 884 86 86 GLY HA2 H 4.344 0.030 2 885 86 86 GLY HA3 H 3.738 0.030 2 886 86 86 GLY C C 170.453 0.300 1 887 86 86 GLY CA C 45.246 0.300 1 888 86 86 GLY N N 107.204 0.300 1 889 87 87 ASN H H 8.304 0.030 1 890 87 87 ASN HA H 5.490 0.030 1 891 87 87 ASN HB2 H 2.817 0.030 2 892 87 87 ASN HB3 H 2.674 0.030 2 893 87 87 ASN HD21 H 7.411 0.030 2 894 87 87 ASN HD22 H 6.769 0.030 2 895 87 87 ASN C C 175.118 0.300 1 896 87 87 ASN CA C 51.836 0.300 1 897 87 87 ASN CB C 41.611 0.300 1 898 87 87 ASN N N 117.602 0.300 1 899 87 87 ASN ND2 N 113.235 0.300 1 900 88 88 SER H H 8.668 0.030 1 901 88 88 SER HA H 4.673 0.030 1 902 88 88 SER HB2 H 3.600 0.030 2 903 88 88 SER HB3 H 3.487 0.030 2 904 88 88 SER C C 171.504 0.300 1 905 88 88 SER CA C 58.183 0.300 1 906 88 88 SER CB C 66.614 0.300 1 907 88 88 SER N N 115.325 0.300 1 908 89 89 ASN H H 8.439 0.030 1 909 89 89 ASN HA H 5.821 0.030 1 910 89 89 ASN HB2 H 2.530 0.030 2 911 89 89 ASN HB3 H 2.494 0.030 2 912 89 89 ASN HD21 H 7.344 0.030 2 913 89 89 ASN HD22 H 6.662 0.030 2 914 89 89 ASN C C 174.234 0.300 1 915 89 89 ASN CA C 52.003 0.300 1 916 89 89 ASN CB C 42.287 0.300 1 917 89 89 ASN N N 119.204 0.300 1 918 89 89 ASN ND2 N 112.751 0.300 1 919 90 90 ALA H H 8.661 0.030 1 920 90 90 ALA HA H 4.704 0.030 1 921 90 90 ALA HB H 1.516 0.030 1 922 90 90 ALA C C 175.484 0.300 1 923 90 90 ALA CA C 52.529 0.300 1 924 90 90 ALA CB C 23.146 0.300 1 925 90 90 ALA N N 122.294 0.300 1 926 91 91 SER H H 8.904 0.030 1 927 91 91 SER HA H 5.975 0.030 1 928 91 91 SER HB2 H 3.809 0.030 2 929 91 91 SER HB3 H 3.658 0.030 2 930 91 91 SER C C 173.103 0.300 1 931 91 91 SER CA C 57.418 0.300 1 932 91 91 SER CB C 67.131 0.300 1 933 91 91 SER N N 116.663 0.300 1 934 92 92 ALA H H 9.292 0.030 1 935 92 92 ALA HA H 4.703 0.030 1 936 92 92 ALA HB H 1.315 0.030 1 937 92 92 ALA C C 173.849 0.300 1 938 92 92 ALA CA C 51.600 0.300 1 939 92 92 ALA CB C 23.785 0.300 1 940 92 92 ALA N N 123.527 0.300 1 941 93 93 TYR H H 9.337 0.030 1 942 93 93 TYR HA H 4.992 0.030 1 943 93 93 TYR HB2 H 2.910 0.030 2 944 93 93 TYR HB3 H 2.802 0.030 2 945 93 93 TYR HD1 H 7.012 0.030 1 946 93 93 TYR HD2 H 7.012 0.030 1 947 93 93 TYR HE1 H 6.716 0.030 1 948 93 93 TYR HE2 H 6.716 0.030 1 949 93 93 TYR C C 174.167 0.300 1 950 93 93 TYR CA C 57.331 0.300 1 951 93 93 TYR CB C 40.690 0.300 1 952 93 93 TYR CD1 C 132.916 0.300 1 953 93 93 TYR CD2 C 132.916 0.300 1 954 93 93 TYR CE1 C 117.500 0.300 1 955 93 93 TYR CE2 C 117.500 0.300 1 956 93 93 TYR N N 122.466 0.300 1 957 94 94 LEU H H 8.758 0.030 1 958 94 94 LEU HA H 4.864 0.030 1 959 94 94 LEU HB2 H 2.149 0.030 2 960 94 94 LEU HB3 H 0.838 0.030 2 961 94 94 LEU HD1 H 0.287 0.030 1 962 94 94 LEU HD2 H -0.060 0.030 1 963 94 94 LEU HG H 0.964 0.030 1 964 94 94 LEU C C 173.311 0.300 1 965 94 94 LEU CA C 53.355 0.300 1 966 94 94 LEU CB C 44.821 0.300 1 967 94 94 LEU CD1 C 24.579 0.300 2 968 94 94 LEU CD2 C 26.159 0.300 2 969 94 94 LEU CG C 27.602 0.300 1 970 94 94 LEU N N 131.179 0.300 1 971 95 95 ASN H H 8.970 0.030 1 972 95 95 ASN HA H 5.000 0.030 1 973 95 95 ASN HB2 H 3.318 0.030 2 974 95 95 ASN HB3 H 2.598 0.030 2 975 95 95 ASN HD21 H 6.800 0.030 2 976 95 95 ASN HD22 H 7.398 0.030 2 977 95 95 ASN C C 173.838 0.300 1 978 95 95 ASN CA C 52.152 0.300 1 979 95 95 ASN CB C 40.741 0.300 1 980 95 95 ASN N N 125.388 0.300 1 981 95 95 ASN ND2 N 111.809 0.300 1 982 96 96 VAL H H 7.941 0.030 1 983 96 96 VAL HA H 4.900 0.030 1 984 96 96 VAL HB H 1.906 0.030 1 985 96 96 VAL HG1 H 0.592 0.030 1 986 96 96 VAL HG2 H 0.561 0.030 1 987 96 96 VAL C C 175.254 0.300 1 988 96 96 VAL CA C 60.741 0.300 1 989 96 96 VAL CB C 32.273 0.300 1 990 96 96 VAL CG1 C 21.259 0.300 2 991 96 96 VAL CG2 C 20.163 0.300 2 992 96 96 VAL N N 126.835 0.300 1 993 97 97 SER H H 8.521 0.030 1 994 97 97 SER HA H 4.771 0.030 1 995 97 97 SER HB2 H 3.856 0.030 2 996 97 97 SER HB3 H 3.753 0.030 2 997 97 97 SER C C 174.041 0.300 1 998 97 97 SER CA C 56.631 0.300 1 999 97 97 SER CB C 65.570 0.300 1 1000 97 97 SER N N 121.260 0.300 1 1001 98 98 SER H H 8.659 0.030 1 1002 98 98 SER HA H 4.511 0.030 1 1003 98 98 SER HB2 H 3.906 0.030 1 1004 98 98 SER HB3 H 3.906 0.030 1 1005 98 98 SER C C 175.055 0.300 1 1006 98 98 SER CA C 58.781 0.300 1 1007 98 98 SER CB C 63.973 0.300 1 1008 98 98 SER N N 116.835 0.300 1 1009 99 99 GLY H H 8.732 0.030 1 1010 99 99 GLY HA2 H 4.246 0.030 2 1011 99 99 GLY HA3 H 4.083 0.030 2 1012 99 99 GLY C C 171.838 0.300 1 1013 99 99 GLY CA C 44.590 0.300 1 1014 99 99 GLY N N 111.541 0.300 1 1015 100 100 PRO HA H 4.483 0.030 1 1016 100 100 PRO HB2 H 1.965 0.030 2 1017 100 100 PRO HB3 H 2.292 0.030 2 1018 100 100 PRO HD2 H 3.640 0.030 1 1019 100 100 PRO HD3 H 3.640 0.030 1 1020 100 100 PRO HG2 H 2.016 0.030 1 1021 100 100 PRO HG3 H 2.016 0.030 1 1022 100 100 PRO C C 177.360 0.300 1 1023 100 100 PRO CA C 63.121 0.300 1 1024 100 100 PRO CB C 32.216 0.300 1 1025 100 100 PRO CD C 49.812 0.300 1 1026 100 100 PRO CG C 27.154 0.300 1 1027 101 101 SER H H 8.513 0.030 1 1028 101 101 SER HA H 4.501 0.030 1 1029 101 101 SER HB2 H 3.912 0.030 1 1030 101 101 SER HB3 H 3.912 0.030 1 1031 101 101 SER C C 174.683 0.300 1 1032 101 101 SER CA C 58.382 0.300 1 1033 101 101 SER CB C 63.604 0.300 1 1034 101 101 SER N N 116.516 0.300 1 1035 102 102 SER H H 8.339 0.030 1 1036 102 102 SER HA H 4.504 0.030 1 1037 102 102 SER HB2 H 3.902 0.030 1 1038 102 102 SER HB3 H 3.902 0.030 1 1039 102 102 SER C C 173.923 0.300 1 1040 102 102 SER CA C 58.384 0.300 1 1041 102 102 SER CB C 64.086 0.300 1 1042 102 102 SER N N 117.889 0.300 1 1043 103 103 GLY H H 8.051 0.030 1 1044 103 103 GLY HA2 H 3.813 0.030 2 1045 103 103 GLY HA3 H 3.762 0.030 2 1046 103 103 GLY C C 178.974 0.300 1 1047 103 103 GLY CA C 46.239 0.300 1 1048 103 103 GLY N N 116.877 0.300 1 stop_ save_