data_11189 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second PDZ domain of human InaD-like protein ; _BMRB_accession_number 11189 _BMRB_flat_file_name bmr11189.str _Entry_type original _Submission_date 2010-07-21 _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 Inoue K. . . 2 Kurosaki C. . . 3 Izumi K. . . 4 Yoshida M. . . 5 Hayashi F. . . 6 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" 539 "13C chemical shifts" 416 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-20 original author . stop_ _Original_release_date 2011-07-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the second PDZ domain of human InaD-like protein' _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 Inoue K. . . 2 Kurosaki C. . . 3 Izumi K. . . 4 Yoshida M. . . 5 Hayashi F. . . 6 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 'InaD-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ 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 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GSSGSSGPETVCWGHVEEVE LINDGSGLGFGIVGGKTSGV VVRTIVPGGLADRDGRLQTG DHILKIGGTNVQGMTSEQVA QVLRNCGNSVRMLVARDPAG DISVTSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 GLU 10 THR 11 VAL 12 CYS 13 TRP 14 GLY 15 HIS 16 VAL 17 GLU 18 GLU 19 VAL 20 GLU 21 LEU 22 ILE 23 ASN 24 ASP 25 GLY 26 SER 27 GLY 28 LEU 29 GLY 30 PHE 31 GLY 32 ILE 33 VAL 34 GLY 35 GLY 36 LYS 37 THR 38 SER 39 GLY 40 VAL 41 VAL 42 VAL 43 ARG 44 THR 45 ILE 46 VAL 47 PRO 48 GLY 49 GLY 50 LEU 51 ALA 52 ASP 53 ARG 54 ASP 55 GLY 56 ARG 57 LEU 58 GLN 59 THR 60 GLY 61 ASP 62 HIS 63 ILE 64 LEU 65 LYS 66 ILE 67 GLY 68 GLY 69 THR 70 ASN 71 VAL 72 GLN 73 GLY 74 MET 75 THR 76 SER 77 GLU 78 GLN 79 VAL 80 ALA 81 GLN 82 VAL 83 LEU 84 ARG 85 ASN 86 CYS 87 GLY 88 ASN 89 SER 90 VAL 91 ARG 92 MET 93 LEU 94 VAL 95 ALA 96 ARG 97 ASP 98 PRO 99 ALA 100 GLY 101 ASP 102 ILE 103 SER 104 VAL 105 THR 106 SER 107 GLY 108 PRO 109 SER 110 SER 111 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 2DLU "Solution Structure Of The Second Pdz Domain Of Human Inad- Like Protein" 100.00 111 100.00 100.00 5.14e-70 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 P050627-16 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.11mM U-15N, 13C-labeled {protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.11 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_Delta_NMR _Saveframe_category software _Name 'Delta NMR' _Version 4.3.2 loop_ _Vendor _Address _Electronic_address JEOL . . 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 0.93191 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 JEOL _Model ECA _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 $Delta_NMR $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 'PDZ 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 8 8 PRO HA H 4.417 0.030 1 2 8 8 PRO HB2 H 2.280 0.030 2 3 8 8 PRO HB3 H 1.944 0.030 2 4 8 8 PRO HD2 H 3.628 0.030 1 5 8 8 PRO HD3 H 3.628 0.030 1 6 8 8 PRO HG2 H 2.009 0.030 1 7 8 8 PRO HG3 H 2.009 0.030 1 8 8 8 PRO C C 177.117 0.300 1 9 8 8 PRO CA C 63.328 0.300 1 10 8 8 PRO CB C 31.965 0.300 1 11 8 8 PRO CD C 49.589 0.300 1 12 8 8 PRO CG C 26.968 0.300 1 13 9 9 GLU H H 8.770 0.030 1 14 9 9 GLU HA H 4.306 0.030 1 15 9 9 GLU HB2 H 1.965 0.030 2 16 9 9 GLU HB3 H 2.058 0.030 2 17 9 9 GLU HG2 H 2.249 0.030 2 18 9 9 GLU HG3 H 2.301 0.030 2 19 9 9 GLU C C 176.601 0.300 1 20 9 9 GLU CA C 56.892 0.300 1 21 9 9 GLU CB C 29.631 0.300 1 22 9 9 GLU CG C 36.166 0.300 1 23 9 9 GLU N N 120.372 0.300 1 24 10 10 THR H H 8.103 0.030 1 25 10 10 THR HA H 4.296 0.030 1 26 10 10 THR HB H 4.158 0.030 1 27 10 10 THR HG2 H 1.095 0.030 1 28 10 10 THR C C 174.210 0.300 1 29 10 10 THR CA C 61.958 0.300 1 30 10 10 THR CB C 69.611 0.300 1 31 10 10 THR CG2 C 21.502 0.300 1 32 10 10 THR N N 114.556 0.300 1 33 11 11 VAL H H 7.906 0.030 1 34 11 11 VAL HA H 3.967 0.030 1 35 11 11 VAL HB H 1.797 0.030 1 36 11 11 VAL HG1 H 0.731 0.030 1 37 11 11 VAL HG2 H 0.452 0.030 1 38 11 11 VAL C C 175.263 0.300 1 39 11 11 VAL CA C 62.160 0.300 1 40 11 11 VAL CB C 32.593 0.300 1 41 11 11 VAL CG1 C 20.431 0.300 2 42 11 11 VAL CG2 C 20.494 0.300 2 43 11 11 VAL N N 122.299 0.300 1 44 12 12 CYS H H 8.098 0.030 1 45 12 12 CYS HA H 4.380 0.030 1 46 12 12 CYS HB2 H 2.654 0.030 1 47 12 12 CYS HB3 H 2.654 0.030 1 48 12 12 CYS C C 173.277 0.300 1 49 12 12 CYS CA C 57.771 0.300 1 50 12 12 CYS CB C 27.647 0.300 1 51 12 12 CYS N N 122.096 0.300 1 52 13 13 TRP H H 7.925 0.030 1 53 13 13 TRP HA H 4.648 0.030 1 54 13 13 TRP HB2 H 2.803 0.030 2 55 13 13 TRP HB3 H 3.234 0.030 2 56 13 13 TRP HD1 H 7.075 0.030 1 57 13 13 TRP HE1 H 9.979 0.030 1 58 13 13 TRP HE3 H 7.182 0.030 1 59 13 13 TRP HH2 H 6.337 0.030 1 60 13 13 TRP HZ2 H 7.104 0.030 1 61 13 13 TRP HZ3 H 6.584 0.030 1 62 13 13 TRP C C 176.437 0.300 1 63 13 13 TRP CA C 55.988 0.300 1 64 13 13 TRP CB C 31.393 0.300 1 65 13 13 TRP CD1 C 127.161 0.300 1 66 13 13 TRP CE3 C 119.832 0.300 1 67 13 13 TRP CH2 C 123.304 0.300 1 68 13 13 TRP CZ2 C 114.189 0.300 1 69 13 13 TRP CZ3 C 121.062 0.300 1 70 13 13 TRP N N 123.352 0.300 1 71 13 13 TRP NE1 N 128.918 0.300 1 72 14 14 GLY H H 8.968 0.030 1 73 14 14 GLY HA2 H 4.003 0.030 2 74 14 14 GLY HA3 H 4.081 0.030 2 75 14 14 GLY C C 173.760 0.300 1 76 14 14 GLY CA C 46.218 0.300 1 77 14 14 GLY N N 111.112 0.300 1 78 15 15 HIS H H 8.112 0.030 1 79 15 15 HIS HA H 4.817 0.030 1 80 15 15 HIS HB2 H 2.988 0.030 2 81 15 15 HIS HB3 H 3.113 0.030 2 82 15 15 HIS HD2 H 6.757 0.030 1 83 15 15 HIS HE1 H 8.133 0.030 1 84 15 15 HIS C C 172.696 0.300 1 85 15 15 HIS CA C 56.170 0.300 1 86 15 15 HIS CB C 31.949 0.300 1 87 15 15 HIS CD2 C 118.222 0.300 1 88 15 15 HIS CE1 C 137.843 0.300 1 89 15 15 HIS N N 118.943 0.300 1 90 16 16 VAL H H 7.849 0.030 1 91 16 16 VAL HA H 4.956 0.030 1 92 16 16 VAL HB H 1.778 0.030 1 93 16 16 VAL HG1 H 0.748 0.030 1 94 16 16 VAL HG2 H 0.802 0.030 1 95 16 16 VAL C C 174.791 0.300 1 96 16 16 VAL CA C 60.174 0.300 1 97 16 16 VAL CB C 34.473 0.300 1 98 16 16 VAL CG1 C 21.198 0.300 2 99 16 16 VAL CG2 C 20.711 0.300 2 100 16 16 VAL N N 124.369 0.300 1 101 17 17 GLU H H 8.997 0.030 1 102 17 17 GLU HA H 4.536 0.030 1 103 17 17 GLU HB2 H 1.767 0.030 1 104 17 17 GLU HB3 H 1.767 0.030 1 105 17 17 GLU HG2 H 2.009 0.030 1 106 17 17 GLU HG3 H 2.009 0.030 1 107 17 17 GLU C C 173.156 0.300 1 108 17 17 GLU CA C 54.792 0.300 1 109 17 17 GLU CB C 33.862 0.300 1 110 17 17 GLU CG C 35.301 0.300 1 111 17 17 GLU N N 124.468 0.300 1 112 18 18 GLU H H 8.663 0.030 1 113 18 18 GLU HA H 5.172 0.030 1 114 18 18 GLU HB2 H 1.827 0.030 2 115 18 18 GLU HB3 H 1.926 0.030 2 116 18 18 GLU HG2 H 1.947 0.030 2 117 18 18 GLU HG3 H 2.076 0.030 2 118 18 18 GLU C C 175.504 0.300 1 119 18 18 GLU CA C 54.993 0.300 1 120 18 18 GLU CB C 31.214 0.300 1 121 18 18 GLU CG C 37.575 0.300 1 122 18 18 GLU N N 124.094 0.300 1 123 19 19 VAL H H 9.105 0.030 1 124 19 19 VAL HA H 4.008 0.030 1 125 19 19 VAL HB H 1.718 0.030 1 126 19 19 VAL HG1 H 0.739 0.030 1 127 19 19 VAL HG2 H 0.686 0.030 1 128 19 19 VAL C C 173.310 0.300 1 129 19 19 VAL CA C 61.420 0.300 1 130 19 19 VAL CB C 35.260 0.300 1 131 19 19 VAL CG1 C 20.484 0.300 2 132 19 19 VAL CG2 C 21.221 0.300 2 133 19 19 VAL N N 125.283 0.300 1 134 20 20 GLU H H 7.686 0.030 1 135 20 20 GLU HA H 5.426 0.030 1 136 20 20 GLU HB2 H 1.725 0.030 2 137 20 20 GLU HB3 H 2.068 0.030 2 138 20 20 GLU HG2 H 1.876 0.030 1 139 20 20 GLU HG3 H 1.876 0.030 1 140 20 20 GLU C C 174.188 0.300 1 141 20 20 GLU CA C 54.402 0.300 1 142 20 20 GLU CB C 31.844 0.300 1 143 20 20 GLU CG C 36.600 0.300 1 144 20 20 GLU N N 127.270 0.300 1 145 21 21 LEU H H 8.709 0.030 1 146 21 21 LEU HA H 4.727 0.030 1 147 21 21 LEU HB2 H 1.648 0.030 2 148 21 21 LEU HB3 H 1.347 0.030 2 149 21 21 LEU HD1 H 0.896 0.030 1 150 21 21 LEU HD2 H 0.821 0.030 1 151 21 21 LEU HG H 1.481 0.030 1 152 21 21 LEU C C 174.736 0.300 1 153 21 21 LEU CA C 52.519 0.300 1 154 21 21 LEU CB C 44.819 0.300 1 155 21 21 LEU CD1 C 26.375 0.300 2 156 21 21 LEU CD2 C 22.702 0.300 2 157 21 21 LEU CG C 26.780 0.300 1 158 21 21 LEU N N 125.422 0.300 1 159 22 22 ILE H H 8.400 0.030 1 160 22 22 ILE HA H 4.605 0.030 1 161 22 22 ILE HB H 1.810 0.030 1 162 22 22 ILE HD1 H 0.793 0.030 1 163 22 22 ILE HG12 H 1.424 0.030 2 164 22 22 ILE HG13 H 1.151 0.030 2 165 22 22 ILE HG2 H 0.777 0.030 1 166 22 22 ILE C C 174.901 0.300 1 167 22 22 ILE CA C 59.372 0.300 1 168 22 22 ILE CB C 37.528 0.300 1 169 22 22 ILE CD1 C 12.110 0.300 1 170 22 22 ILE CG1 C 27.110 0.300 1 171 22 22 ILE CG2 C 17.198 0.300 1 172 22 22 ILE N N 122.640 0.300 1 173 23 23 ASN H H 8.780 0.030 1 174 23 23 ASN HA H 4.392 0.030 1 175 23 23 ASN HB2 H 2.537 0.030 2 176 23 23 ASN HB3 H 3.113 0.030 2 177 23 23 ASN HD21 H 7.070 0.030 2 178 23 23 ASN HD22 H 7.682 0.030 2 179 23 23 ASN C C 174.912 0.300 1 180 23 23 ASN CA C 53.097 0.300 1 181 23 23 ASN CB C 38.589 0.300 1 182 23 23 ASN N N 124.673 0.300 1 183 23 23 ASN ND2 N 111.132 0.300 1 184 24 24 ASP H H 8.319 0.030 1 185 24 24 ASP HA H 4.640 0.030 1 186 24 24 ASP HB2 H 2.625 0.030 2 187 24 24 ASP HB3 H 3.108 0.030 2 188 24 24 ASP C C 176.799 0.300 1 189 24 24 ASP CA C 52.890 0.300 1 190 24 24 ASP CB C 40.652 0.300 1 191 24 24 ASP N N 125.827 0.300 1 192 25 25 GLY H H 8.324 0.030 1 193 25 25 GLY HA2 H 3.632 0.030 2 194 25 25 GLY HA3 H 4.541 0.030 2 195 25 25 GLY C C 175.394 0.300 1 196 25 25 GLY CA C 44.932 0.300 1 197 25 25 GLY N N 109.138 0.300 1 198 26 26 SER H H 8.638 0.030 1 199 26 26 SER HA H 4.543 0.030 1 200 26 26 SER HB2 H 3.926 0.030 2 201 26 26 SER HB3 H 4.119 0.030 2 202 26 26 SER C C 174.791 0.300 1 203 26 26 SER CA C 58.988 0.300 1 204 26 26 SER CB C 63.834 0.300 1 205 26 26 SER N N 116.483 0.300 1 206 27 27 GLY H H 8.238 0.030 1 207 27 27 GLY HA2 H 3.736 0.030 2 208 27 27 GLY HA3 H 4.554 0.030 2 209 27 27 GLY C C 174.056 0.300 1 210 27 27 GLY CA C 43.958 0.300 1 211 27 27 GLY N N 110.593 0.300 1 212 28 28 LEU H H 8.622 0.030 1 213 28 28 LEU HA H 4.223 0.030 1 214 28 28 LEU HB2 H 1.576 0.030 1 215 28 28 LEU HB3 H 1.576 0.030 1 216 28 28 LEU HD1 H 0.949 0.030 1 217 28 28 LEU HD2 H 0.798 0.030 1 218 28 28 LEU HG H 1.749 0.030 1 219 28 28 LEU C C 178.071 0.300 1 220 28 28 LEU CA C 56.541 0.300 1 221 28 28 LEU CB C 42.130 0.300 1 222 28 28 LEU CD1 C 26.388 0.300 2 223 28 28 LEU CD2 C 22.415 0.300 2 224 28 28 LEU CG C 27.135 0.300 1 225 28 28 LEU N N 118.246 0.300 1 226 29 29 GLY H H 8.452 0.030 1 227 29 29 GLY HA2 H 3.813 0.030 2 228 29 29 GLY HA3 H 4.153 0.030 2 229 29 29 GLY C C 175.877 0.300 1 230 29 29 GLY CA C 46.474 0.300 1 231 29 29 GLY N N 102.990 0.300 1 232 30 30 PHE H H 7.366 0.030 1 233 30 30 PHE HA H 5.291 0.030 1 234 30 30 PHE HB2 H 2.842 0.030 2 235 30 30 PHE HB3 H 3.284 0.030 2 236 30 30 PHE HD1 H 6.834 0.030 1 237 30 30 PHE HD2 H 6.834 0.030 1 238 30 30 PHE HE1 H 6.911 0.030 1 239 30 30 PHE HE2 H 6.911 0.030 1 240 30 30 PHE HZ H 7.050 0.030 1 241 30 30 PHE C C 172.037 0.300 1 242 30 30 PHE CA C 56.028 0.300 1 243 30 30 PHE CB C 41.112 0.300 1 244 30 30 PHE CD1 C 132.086 0.300 1 245 30 30 PHE CD2 C 132.086 0.300 1 246 30 30 PHE CE1 C 130.404 0.300 1 247 30 30 PHE CE2 C 130.404 0.300 1 248 30 30 PHE CZ C 128.772 0.300 1 249 30 30 PHE N N 115.448 0.300 1 250 31 31 GLY H H 8.792 0.030 1 251 31 31 GLY HA2 H 3.680 0.030 2 252 31 31 GLY HA3 H 4.665 0.030 2 253 31 31 GLY C C 173.617 0.300 1 254 31 31 GLY CA C 43.405 0.300 1 255 31 31 GLY N N 108.950 0.300 1 256 32 32 ILE H H 8.577 0.030 1 257 32 32 ILE HA H 5.498 0.030 1 258 32 32 ILE HB H 1.803 0.030 1 259 32 32 ILE HD1 H 0.776 0.030 1 260 32 32 ILE HG12 H 1.371 0.030 2 261 32 32 ILE HG13 H 1.035 0.030 2 262 32 32 ILE HG2 H 0.866 0.030 1 263 32 32 ILE C C 175.142 0.300 1 264 32 32 ILE CA C 59.108 0.300 1 265 32 32 ILE CB C 42.267 0.300 1 266 32 32 ILE CD1 C 14.233 0.300 1 267 32 32 ILE CG1 C 25.208 0.300 1 268 32 32 ILE CG2 C 19.095 0.300 1 269 32 32 ILE N N 115.778 0.300 1 270 33 33 VAL H H 8.799 0.030 1 271 33 33 VAL HA H 4.490 0.030 1 272 33 33 VAL HB H 2.034 0.030 1 273 33 33 VAL HG1 H 0.879 0.030 1 274 33 33 VAL HG2 H 1.008 0.030 1 275 33 33 VAL C C 173.650 0.300 1 276 33 33 VAL CA C 60.563 0.300 1 277 33 33 VAL CB C 35.354 0.300 1 278 33 33 VAL CG1 C 20.393 0.300 2 279 33 33 VAL CG2 C 20.526 0.300 2 280 33 33 VAL N N 119.237 0.300 1 281 34 34 GLY H H 8.516 0.030 1 282 34 34 GLY HA2 H 3.887 0.030 2 283 34 34 GLY HA3 H 4.631 0.030 2 284 34 34 GLY C C 174.001 0.300 1 285 34 34 GLY CA C 44.937 0.300 1 286 34 34 GLY N N 111.080 0.300 1 287 35 35 GLY H H 8.218 0.030 1 288 35 35 GLY HA2 H 4.031 0.030 2 289 35 35 GLY HA3 H 4.140 0.030 2 290 35 35 GLY C C 173.935 0.300 1 291 35 35 GLY CA C 44.552 0.300 1 292 35 35 GLY N N 109.267 0.300 1 293 36 36 LYS H H 7.932 0.030 1 294 36 36 LYS HA H 4.140 0.030 1 295 36 36 LYS HB2 H 1.919 0.030 1 296 36 36 LYS HB3 H 1.919 0.030 1 297 36 36 LYS HD2 H 1.739 0.030 1 298 36 36 LYS HD3 H 1.739 0.030 1 299 36 36 LYS HE2 H 3.035 0.030 1 300 36 36 LYS HE3 H 3.035 0.030 1 301 36 36 LYS HG2 H 1.478 0.030 2 302 36 36 LYS HG3 H 1.550 0.030 2 303 36 36 LYS CA C 58.698 0.300 1 304 36 36 LYS CB C 32.460 0.300 1 305 36 36 LYS CD C 28.935 0.300 1 306 36 36 LYS CE C 41.950 0.300 1 307 36 36 LYS CG C 24.816 0.300 1 308 37 37 THR HA H 4.402 0.030 1 309 37 37 THR HB H 4.356 0.030 1 310 37 37 THR HG2 H 1.221 0.030 1 311 37 37 THR CA C 62.526 0.300 1 312 37 37 THR CB C 69.040 0.300 1 313 37 37 THR CG2 C 21.853 0.300 1 314 38 38 SER HA H 4.577 0.030 1 315 38 38 SER HB2 H 3.993 0.030 2 316 38 38 SER HB3 H 3.907 0.030 2 317 38 38 SER C C 174.484 0.300 1 318 38 38 SER CA C 58.340 0.300 1 319 38 38 SER CB C 64.272 0.300 1 320 39 39 GLY H H 8.115 0.030 1 321 39 39 GLY HA2 H 4.205 0.030 2 322 39 39 GLY HA3 H 4.437 0.030 2 323 39 39 GLY C C 173.606 0.300 1 324 39 39 GLY CA C 45.103 0.300 1 325 39 39 GLY N N 109.192 0.300 1 326 40 40 VAL H H 9.012 0.030 1 327 40 40 VAL HA H 4.807 0.030 1 328 40 40 VAL HB H 2.165 0.030 1 329 40 40 VAL HG1 H 0.812 0.030 1 330 40 40 VAL HG2 H 0.911 0.030 1 331 40 40 VAL C C 174.835 0.300 1 332 40 40 VAL CA C 61.390 0.300 1 333 40 40 VAL CB C 33.240 0.300 1 334 40 40 VAL CG1 C 22.278 0.300 2 335 40 40 VAL CG2 C 21.359 0.300 2 336 40 40 VAL N N 119.407 0.300 1 337 41 41 VAL H H 8.648 0.030 1 338 41 41 VAL HA H 5.170 0.030 1 339 41 41 VAL HB H 1.578 0.030 1 340 41 41 VAL HG1 H 0.451 0.030 1 341 41 41 VAL HG2 H 0.473 0.030 1 342 41 41 VAL C C 175.724 0.300 1 343 41 41 VAL CA C 58.254 0.300 1 344 41 41 VAL CB C 35.836 0.300 1 345 41 41 VAL CG1 C 20.448 0.300 2 346 41 41 VAL CG2 C 19.557 0.300 2 347 41 41 VAL N N 120.427 0.300 1 348 42 42 VAL H H 8.670 0.030 1 349 42 42 VAL HA H 4.075 0.030 1 350 42 42 VAL HB H 2.199 0.030 1 351 42 42 VAL HG1 H 0.759 0.030 1 352 42 42 VAL HG2 H 0.756 0.030 1 353 42 42 VAL C C 175.778 0.300 1 354 42 42 VAL CA C 63.301 0.300 1 355 42 42 VAL CB C 31.620 0.300 1 356 42 42 VAL CG1 C 21.652 0.300 2 357 42 42 VAL CG2 C 21.581 0.300 2 358 42 42 VAL N N 122.015 0.300 1 359 43 43 ARG H H 9.231 0.030 1 360 43 43 ARG HA H 4.490 0.030 1 361 43 43 ARG HB2 H 1.619 0.030 2 362 43 43 ARG HB3 H 1.679 0.030 2 363 43 43 ARG HD2 H 3.114 0.030 2 364 43 43 ARG HD3 H 3.191 0.030 2 365 43 43 ARG HG2 H 1.617 0.030 1 366 43 43 ARG HG3 H 1.617 0.030 1 367 43 43 ARG C C 174.703 0.300 1 368 43 43 ARG CA C 55.981 0.300 1 369 43 43 ARG CB C 32.419 0.300 1 370 43 43 ARG CD C 42.746 0.300 1 371 43 43 ARG CG C 26.701 0.300 1 372 43 43 ARG N N 131.697 0.300 1 373 44 44 THR H H 7.501 0.030 1 374 44 44 THR HA H 4.514 0.030 1 375 44 44 THR HB H 3.918 0.030 1 376 44 44 THR HG2 H 1.062 0.030 1 377 44 44 THR C C 172.432 0.300 1 378 44 44 THR CA C 60.135 0.300 1 379 44 44 THR CB C 70.965 0.300 1 380 44 44 THR CG2 C 21.579 0.300 1 381 44 44 THR N N 110.021 0.300 1 382 45 45 ILE H H 8.407 0.030 1 383 45 45 ILE HA H 4.388 0.030 1 384 45 45 ILE HB H 1.716 0.030 1 385 45 45 ILE HD1 H 0.527 0.030 1 386 45 45 ILE HG12 H 1.381 0.030 2 387 45 45 ILE HG13 H 0.881 0.030 2 388 45 45 ILE HG2 H 0.798 0.030 1 389 45 45 ILE C C 175.515 0.300 1 390 45 45 ILE CA C 59.935 0.300 1 391 45 45 ILE CB C 39.370 0.300 1 392 45 45 ILE CD1 C 12.587 0.300 1 393 45 45 ILE CG1 C 27.508 0.300 1 394 45 45 ILE CG2 C 17.257 0.300 1 395 45 45 ILE N N 124.474 0.300 1 396 46 46 VAL H H 7.949 0.030 1 397 46 46 VAL HA H 4.105 0.030 1 398 46 46 VAL HB H 1.882 0.030 1 399 46 46 VAL HG1 H 0.922 0.030 1 400 46 46 VAL HG2 H 0.884 0.030 1 401 46 46 VAL C C 174.956 0.300 1 402 46 46 VAL CA C 60.969 0.300 1 403 46 46 VAL CB C 33.180 0.300 1 404 46 46 VAL CG1 C 19.679 0.300 2 405 46 46 VAL CG2 C 20.856 0.300 2 406 46 46 VAL N N 129.208 0.300 1 407 47 47 PRO HA H 4.312 0.030 1 408 47 47 PRO HB2 H 1.943 0.030 2 409 47 47 PRO HB3 H 2.333 0.030 2 410 47 47 PRO HD2 H 3.662 0.030 2 411 47 47 PRO HD3 H 4.289 0.030 2 412 47 47 PRO HG2 H 1.999 0.030 2 413 47 47 PRO HG3 H 2.169 0.030 2 414 47 47 PRO C C 178.170 0.300 1 415 47 47 PRO CA C 63.786 0.300 1 416 47 47 PRO CB C 31.263 0.300 1 417 47 47 PRO CD C 51.529 0.300 1 418 47 47 PRO CG C 27.618 0.300 1 419 48 48 GLY H H 10.631 0.030 1 420 48 48 GLY HA2 H 3.750 0.030 2 421 48 48 GLY HA3 H 4.234 0.030 2 422 48 48 GLY C C 174.977 0.300 1 423 48 48 GLY CA C 45.246 0.300 1 424 48 48 GLY N N 116.278 0.300 1 425 49 49 GLY H H 7.990 0.030 1 426 49 49 GLY HA2 H 3.892 0.030 2 427 49 49 GLY HA3 H 4.305 0.030 2 428 49 49 GLY C C 173.310 0.300 1 429 49 49 GLY CA C 44.590 0.300 1 430 49 49 GLY N N 107.890 0.300 1 431 50 50 LEU H H 8.725 0.030 1 432 50 50 LEU HA H 3.877 0.030 1 433 50 50 LEU HB2 H 1.744 0.030 1 434 50 50 LEU HB3 H 1.744 0.030 1 435 50 50 LEU HD1 H 1.068 0.030 1 436 50 50 LEU HD2 H 0.976 0.030 1 437 50 50 LEU HG H 1.651 0.030 1 438 50 50 LEU C C 179.114 0.300 1 439 50 50 LEU CA C 58.839 0.300 1 440 50 50 LEU CB C 41.769 0.300 1 441 50 50 LEU CD1 C 24.242 0.300 2 442 50 50 LEU CD2 C 26.120 0.300 2 443 50 50 LEU CG C 26.852 0.300 1 444 50 50 LEU N N 118.731 0.300 1 445 51 51 ALA H H 7.623 0.030 1 446 51 51 ALA HA H 4.109 0.030 1 447 51 51 ALA HB H 1.470 0.030 1 448 51 51 ALA C C 180.935 0.300 1 449 51 51 ALA CA C 54.966 0.300 1 450 51 51 ALA CB C 18.123 0.300 1 451 51 51 ALA N N 118.955 0.300 1 452 52 52 ASP H H 9.244 0.030 1 453 52 52 ASP HA H 4.284 0.030 1 454 52 52 ASP HB2 H 2.800 0.030 1 455 52 52 ASP HB3 H 2.800 0.030 1 456 52 52 ASP C C 177.358 0.300 1 457 52 52 ASP CA C 57.026 0.300 1 458 52 52 ASP CB C 42.526 0.300 1 459 52 52 ASP N N 123.215 0.300 1 460 53 53 ARG H H 8.562 0.030 1 461 53 53 ARG HA H 3.898 0.030 1 462 53 53 ARG HB2 H 1.824 0.030 1 463 53 53 ARG HB3 H 1.824 0.030 1 464 53 53 ARG HD2 H 3.168 0.030 2 465 53 53 ARG HD3 H 3.255 0.030 2 466 53 53 ARG HE H 6.986 0.030 1 467 53 53 ARG HG2 H 1.594 0.030 2 468 53 53 ARG HG3 H 1.789 0.030 2 469 53 53 ARG C C 178.751 0.300 1 470 53 53 ARG CA C 59.146 0.300 1 471 53 53 ARG CB C 30.095 0.300 1 472 53 53 ARG CD C 43.703 0.300 1 473 53 53 ARG CG C 28.085 0.300 1 474 53 53 ARG N N 117.137 0.300 1 475 53 53 ARG NE N 83.690 0.300 1 476 54 54 ASP H H 8.023 0.030 1 477 54 54 ASP HA H 4.353 0.030 1 478 54 54 ASP HB2 H 2.535 0.030 2 479 54 54 ASP HB3 H 2.775 0.030 2 480 54 54 ASP C C 177.786 0.300 1 481 54 54 ASP CA C 57.054 0.300 1 482 54 54 ASP CB C 43.379 0.300 1 483 54 54 ASP N N 118.360 0.300 1 484 55 55 GLY H H 7.359 0.030 1 485 55 55 GLY HA2 H 4.000 0.030 1 486 55 55 GLY HA3 H 4.000 0.030 1 487 55 55 GLY C C 174.725 0.300 1 488 55 55 GLY CA C 46.382 0.300 1 489 55 55 GLY N N 103.289 0.300 1 490 56 56 ARG H H 7.713 0.030 1 491 56 56 ARG HA H 4.265 0.030 1 492 56 56 ARG HB2 H 1.660 0.030 2 493 56 56 ARG HB3 H 1.834 0.030 2 494 56 56 ARG HD2 H 3.190 0.030 2 495 56 56 ARG HD3 H 3.374 0.030 2 496 56 56 ARG HE H 9.075 0.030 1 497 56 56 ARG HG2 H 1.652 0.030 2 498 56 56 ARG HG3 H 1.762 0.030 2 499 56 56 ARG C C 176.755 0.300 1 500 56 56 ARG CA C 58.395 0.300 1 501 56 56 ARG CB C 33.001 0.300 1 502 56 56 ARG CD C 43.841 0.300 1 503 56 56 ARG CG C 27.144 0.300 1 504 56 56 ARG N N 119.187 0.300 1 505 56 56 ARG NE N 88.123 0.300 1 506 57 57 LEU H H 9.058 0.030 1 507 57 57 LEU HA H 3.994 0.030 1 508 57 57 LEU HB2 H 1.277 0.030 2 509 57 57 LEU HB3 H 1.113 0.030 2 510 57 57 LEU HD1 H 0.430 0.030 1 511 57 57 LEU HD2 H 0.191 0.030 1 512 57 57 LEU HG H 1.452 0.030 1 513 57 57 LEU C C 175.394 0.300 1 514 57 57 LEU CA C 54.830 0.300 1 515 57 57 LEU CB C 43.900 0.300 1 516 57 57 LEU CD1 C 24.812 0.300 2 517 57 57 LEU CD2 C 24.781 0.300 2 518 57 57 LEU CG C 26.413 0.300 1 519 57 57 LEU N N 120.766 0.300 1 520 58 58 GLN H H 8.808 0.030 1 521 58 58 GLN HA H 4.491 0.030 1 522 58 58 GLN HB2 H 1.908 0.030 2 523 58 58 GLN HB3 H 1.998 0.030 2 524 58 58 GLN HE21 H 6.686 0.030 2 525 58 58 GLN HE22 H 7.088 0.030 2 526 58 58 GLN HG2 H 2.219 0.030 2 527 58 58 GLN HG3 H 2.300 0.030 2 528 58 58 GLN C C 175.680 0.300 1 529 58 58 GLN CA C 53.289 0.300 1 530 58 58 GLN CB C 31.445 0.300 1 531 58 58 GLN CG C 33.202 0.300 1 532 58 58 GLN N N 121.755 0.300 1 533 58 58 GLN NE2 N 111.755 0.300 1 534 59 59 THR H H 8.582 0.030 1 535 59 59 THR HA H 3.558 0.030 1 536 59 59 THR HB H 4.040 0.030 1 537 59 59 THR HG2 H 1.160 0.030 1 538 59 59 THR C C 175.998 0.300 1 539 59 59 THR CA C 64.465 0.300 1 540 59 59 THR CB C 68.063 0.300 1 541 59 59 THR CG2 C 22.333 0.300 1 542 59 59 THR N N 115.883 0.300 1 543 60 60 GLY H H 9.247 0.030 1 544 60 60 GLY HA2 H 3.437 0.030 2 545 60 60 GLY HA3 H 4.480 0.030 2 546 60 60 GLY C C 174.067 0.300 1 547 60 60 GLY CA C 44.504 0.300 1 548 60 60 GLY N N 114.670 0.300 1 549 61 61 ASP H H 7.830 0.030 1 550 61 61 ASP HA H 4.640 0.030 1 551 61 61 ASP HB2 H 2.290 0.030 2 552 61 61 ASP HB3 H 2.519 0.030 2 553 61 61 ASP C C 175.669 0.300 1 554 61 61 ASP CA C 55.635 0.300 1 555 61 61 ASP CB C 40.429 0.300 1 556 61 61 ASP N N 122.243 0.300 1 557 62 62 HIS H H 9.159 0.030 1 558 62 62 HIS HA H 4.994 0.030 1 559 62 62 HIS HB2 H 2.596 0.030 2 560 62 62 HIS HB3 H 2.800 0.030 2 561 62 62 HIS HD2 H 7.253 0.030 1 562 62 62 HIS HE1 H 8.352 0.030 1 563 62 62 HIS C C 175.043 0.300 1 564 62 62 HIS CA C 54.972 0.300 1 565 62 62 HIS CB C 30.219 0.300 1 566 62 62 HIS CD2 C 121.324 0.300 1 567 62 62 HIS CE1 C 136.632 0.300 1 568 62 62 HIS N N 119.469 0.300 1 569 63 63 ILE H H 8.151 0.030 1 570 63 63 ILE HA H 4.159 0.030 1 571 63 63 ILE HB H 1.601 0.030 1 572 63 63 ILE HD1 H 0.672 0.030 1 573 63 63 ILE HG12 H 1.413 0.030 2 574 63 63 ILE HG13 H 0.812 0.030 2 575 63 63 ILE HG2 H 0.682 0.030 1 576 63 63 ILE C C 174.418 0.300 1 577 63 63 ILE CA C 61.076 0.300 1 578 63 63 ILE CB C 37.447 0.300 1 579 63 63 ILE CD1 C 12.974 0.300 1 580 63 63 ILE CG1 C 26.899 0.300 1 581 63 63 ILE CG2 C 18.184 0.300 1 582 63 63 ILE N N 122.043 0.300 1 583 64 64 LEU H H 8.993 0.030 1 584 64 64 LEU HA H 4.424 0.030 1 585 64 64 LEU HB2 H 1.487 0.030 1 586 64 64 LEU HB3 H 1.487 0.030 1 587 64 64 LEU HD1 H 0.462 0.030 1 588 64 64 LEU HD2 H 0.503 0.030 1 589 64 64 LEU HG H 1.301 0.030 1 590 64 64 LEU C C 178.126 0.300 1 591 64 64 LEU CA C 55.657 0.300 1 592 64 64 LEU CB C 42.435 0.300 1 593 64 64 LEU CD1 C 24.929 0.300 2 594 64 64 LEU CD2 C 21.679 0.300 2 595 64 64 LEU CG C 26.770 0.300 1 596 64 64 LEU N N 125.377 0.300 1 597 65 65 LYS H H 7.513 0.030 1 598 65 65 LYS HA H 5.266 0.030 1 599 65 65 LYS HB2 H 1.561 0.030 2 600 65 65 LYS HB3 H 1.634 0.030 2 601 65 65 LYS HD2 H 1.472 0.030 2 602 65 65 LYS HD3 H 1.562 0.030 2 603 65 65 LYS HE2 H 2.774 0.030 2 604 65 65 LYS HE3 H 2.884 0.030 2 605 65 65 LYS HG2 H 1.188 0.030 2 606 65 65 LYS HG3 H 1.257 0.030 2 607 65 65 LYS C C 175.021 0.300 1 608 65 65 LYS CA C 55.029 0.300 1 609 65 65 LYS CB C 38.242 0.300 1 610 65 65 LYS CD C 29.711 0.300 1 611 65 65 LYS CE C 41.766 0.300 1 612 65 65 LYS CG C 25.423 0.300 1 613 65 65 LYS N N 116.286 0.300 1 614 66 66 ILE H H 8.418 0.030 1 615 66 66 ILE HA H 4.536 0.030 1 616 66 66 ILE HB H 1.504 0.030 1 617 66 66 ILE HD1 H 0.798 0.030 1 618 66 66 ILE HG12 H 1.479 0.030 2 619 66 66 ILE HG13 H 0.794 0.030 2 620 66 66 ILE HG2 H 0.766 0.030 1 621 66 66 ILE C C 176.513 0.300 1 622 66 66 ILE CA C 60.777 0.300 1 623 66 66 ILE CB C 40.281 0.300 1 624 66 66 ILE CD1 C 14.454 0.300 1 625 66 66 ILE CG1 C 27.616 0.300 1 626 66 66 ILE CG2 C 18.107 0.300 1 627 66 66 ILE N N 121.104 0.300 1 628 67 67 GLY H H 9.553 0.030 1 629 67 67 GLY HA2 H 3.852 0.030 2 630 67 67 GLY HA3 H 4.049 0.030 2 631 67 67 GLY C C 174.934 0.300 1 632 67 67 GLY CA C 47.292 0.300 1 633 67 67 GLY N N 118.594 0.300 1 634 68 68 GLY HA2 H 3.991 0.030 1 635 68 68 GLY HA3 H 3.991 0.030 1 636 68 68 GLY C C 174.034 0.300 1 637 68 68 GLY CA C 45.003 0.300 1 638 69 69 THR H H 8.225 0.030 1 639 69 69 THR HA H 4.312 0.030 1 640 69 69 THR HB H 4.214 0.030 1 641 69 69 THR HG2 H 1.148 0.030 1 642 69 69 THR C C 173.156 0.300 1 643 69 69 THR CA C 62.339 0.300 1 644 69 69 THR CB C 69.731 0.300 1 645 69 69 THR CG2 C 21.569 0.300 1 646 69 69 THR N N 119.265 0.300 1 647 70 70 ASN H H 9.071 0.030 1 648 70 70 ASN HA H 4.793 0.030 1 649 70 70 ASN HB2 H 3.092 0.030 2 650 70 70 ASN HB3 H 2.885 0.030 2 651 70 70 ASN HD21 H 7.618 0.030 2 652 70 70 ASN HD22 H 7.072 0.030 2 653 70 70 ASN C C 176.107 0.300 1 654 70 70 ASN CA C 54.002 0.300 1 655 70 70 ASN CB C 38.116 0.300 1 656 70 70 ASN N N 126.727 0.300 1 657 70 70 ASN ND2 N 111.578 0.300 1 658 71 71 VAL H H 7.893 0.030 1 659 71 71 VAL HA H 4.797 0.030 1 660 71 71 VAL HB H 2.614 0.030 1 661 71 71 VAL HG1 H 0.930 0.030 1 662 71 71 VAL HG2 H 0.553 0.030 1 663 71 71 VAL C C 176.437 0.300 1 664 71 71 VAL CA C 60.106 0.300 1 665 71 71 VAL CB C 31.081 0.300 1 666 71 71 VAL CG1 C 20.891 0.300 2 667 71 71 VAL CG2 C 18.997 0.300 2 668 71 71 VAL N N 118.531 0.300 1 669 72 72 GLN H H 8.411 0.030 1 670 72 72 GLN HA H 4.274 0.030 1 671 72 72 GLN HB2 H 2.227 0.030 2 672 72 72 GLN HB3 H 2.325 0.030 2 673 72 72 GLN HE21 H 7.099 0.030 2 674 72 72 GLN HE22 H 7.692 0.030 2 675 72 72 GLN HG2 H 2.485 0.030 2 676 72 72 GLN HG3 H 2.757 0.030 2 677 72 72 GLN C C 176.843 0.300 1 678 72 72 GLN CA C 58.794 0.300 1 679 72 72 GLN CB C 29.021 0.300 1 680 72 72 GLN CG C 35.135 0.300 1 681 72 72 GLN N N 122.811 0.300 1 682 72 72 GLN NE2 N 112.405 0.300 1 683 73 73 GLY H H 8.838 0.030 1 684 73 73 GLY HA2 H 4.014 0.030 2 685 73 73 GLY HA3 H 4.065 0.030 2 686 73 73 GLY C C 174.341 0.300 1 687 73 73 GLY CA C 44.914 0.300 1 688 73 73 GLY N N 110.809 0.300 1 689 74 74 MET H H 7.503 0.030 1 690 74 74 MET HA H 4.584 0.030 1 691 74 74 MET HB2 H 2.140 0.030 2 692 74 74 MET HB3 H 2.045 0.030 2 693 74 74 MET HE H 2.046 0.030 1 694 74 74 MET HG2 H 2.558 0.030 2 695 74 74 MET HG3 H 2.455 0.030 2 696 74 74 MET C C 176.173 0.300 1 697 74 74 MET CA C 56.570 0.300 1 698 74 74 MET CB C 34.928 0.300 1 699 74 74 MET CE C 17.989 0.300 1 700 74 74 MET CG C 34.568 0.300 1 701 74 74 MET N N 119.399 0.300 1 702 75 75 THR H H 8.422 0.030 1 703 75 75 THR HA H 4.443 0.030 1 704 75 75 THR HB H 4.849 0.030 1 705 75 75 THR HG2 H 1.368 0.030 1 706 75 75 THR C C 176.129 0.300 1 707 75 75 THR CA C 60.106 0.300 1 708 75 75 THR CB C 71.327 0.300 1 709 75 75 THR CG2 C 21.734 0.300 1 710 75 75 THR N N 108.969 0.300 1 711 76 76 SER H H 9.187 0.030 1 712 76 76 SER HA H 4.843 0.030 1 713 76 76 SER HB2 H 3.890 0.030 1 714 76 76 SER HB3 H 3.890 0.030 1 715 76 76 SER C C 176.448 0.300 1 716 76 76 SER CA C 59.848 0.300 1 717 76 76 SER CB C 62.181 0.300 1 718 76 76 SER N N 116.063 0.300 1 719 77 77 GLU H H 8.601 0.030 1 720 77 77 GLU HA H 4.088 0.030 1 721 77 77 GLU HB2 H 1.955 0.030 2 722 77 77 GLU HB3 H 2.067 0.030 2 723 77 77 GLU HG2 H 2.304 0.030 2 724 77 77 GLU HG3 H 2.381 0.030 2 725 77 77 GLU C C 179.267 0.300 1 726 77 77 GLU CA C 59.712 0.300 1 727 77 77 GLU CB C 28.922 0.300 1 728 77 77 GLU CG C 36.525 0.300 1 729 77 77 GLU N N 121.365 0.300 1 730 78 78 GLN H H 7.653 0.030 1 731 78 78 GLN HA H 4.084 0.030 1 732 78 78 GLN HB2 H 2.191 0.030 2 733 78 78 GLN HB3 H 2.433 0.030 2 734 78 78 GLN HE21 H 6.849 0.030 2 735 78 78 GLN HE22 H 7.553 0.030 2 736 78 78 GLN HG2 H 2.483 0.030 1 737 78 78 GLN HG3 H 2.483 0.030 1 738 78 78 GLN C C 179.530 0.300 1 739 78 78 GLN CA C 58.680 0.300 1 740 78 78 GLN CB C 28.969 0.300 1 741 78 78 GLN CG C 34.731 0.300 1 742 78 78 GLN N N 120.075 0.300 1 743 78 78 GLN NE2 N 110.728 0.300 1 744 79 79 VAL H H 8.544 0.030 1 745 79 79 VAL HA H 3.491 0.030 1 746 79 79 VAL HB H 1.996 0.030 1 747 79 79 VAL HG1 H 0.839 0.030 1 748 79 79 VAL HG2 H 1.025 0.030 1 749 79 79 VAL C C 177.139 0.300 1 750 79 79 VAL CA C 66.876 0.300 1 751 79 79 VAL CB C 30.835 0.300 1 752 79 79 VAL CG1 C 21.880 0.300 2 753 79 79 VAL CG2 C 24.925 0.300 2 754 79 79 VAL N N 120.673 0.300 1 755 80 80 ALA H H 8.366 0.030 1 756 80 80 ALA HA H 3.990 0.030 1 757 80 80 ALA HB H 1.510 0.030 1 758 80 80 ALA C C 180.342 0.300 1 759 80 80 ALA CA C 55.200 0.300 1 760 80 80 ALA CB C 17.523 0.300 1 761 80 80 ALA N N 121.983 0.300 1 762 81 81 GLN H H 7.415 0.030 1 763 81 81 GLN HA H 4.000 0.030 1 764 81 81 GLN HB2 H 2.230 0.030 1 765 81 81 GLN HB3 H 2.230 0.030 1 766 81 81 GLN HE21 H 7.486 0.030 2 767 81 81 GLN HE22 H 6.935 0.030 2 768 81 81 GLN HG2 H 2.447 0.030 1 769 81 81 GLN HG3 H 2.447 0.030 1 770 81 81 GLN C C 177.632 0.300 1 771 81 81 GLN CA C 58.566 0.300 1 772 81 81 GLN CB C 27.966 0.300 1 773 81 81 GLN CG C 33.366 0.300 1 774 81 81 GLN N N 117.342 0.300 1 775 81 81 GLN NE2 N 112.803 0.300 1 776 82 82 VAL H H 7.727 0.030 1 777 82 82 VAL HA H 3.677 0.030 1 778 82 82 VAL HB H 2.285 0.030 1 779 82 82 VAL HG1 H 0.884 0.030 1 780 82 82 VAL HG2 H 1.075 0.030 1 781 82 82 VAL C C 179.618 0.300 1 782 82 82 VAL CA C 66.356 0.300 1 783 82 82 VAL CB C 31.176 0.300 1 784 82 82 VAL CG1 C 21.481 0.300 2 785 82 82 VAL CG2 C 22.616 0.300 2 786 82 82 VAL N N 121.179 0.300 1 787 83 83 LEU H H 8.410 0.030 1 788 83 83 LEU HA H 4.118 0.030 1 789 83 83 LEU HB2 H 1.868 0.030 2 790 83 83 LEU HB3 H 1.442 0.030 2 791 83 83 LEU HD1 H 0.791 0.030 1 792 83 83 LEU HD2 H 0.891 0.030 1 793 83 83 LEU HG H 1.654 0.030 1 794 83 83 LEU C C 179.508 0.300 1 795 83 83 LEU CA C 58.136 0.300 1 796 83 83 LEU CB C 41.902 0.300 1 797 83 83 LEU CD1 C 25.371 0.300 2 798 83 83 LEU CD2 C 24.306 0.300 2 799 83 83 LEU CG C 27.156 0.300 1 800 83 83 LEU N N 119.010 0.300 1 801 84 84 ARG H H 7.933 0.030 1 802 84 84 ARG HA H 4.106 0.030 1 803 84 84 ARG HB2 H 1.900 0.030 2 804 84 84 ARG HB3 H 1.959 0.030 2 805 84 84 ARG HD2 H 3.197 0.030 2 806 84 84 ARG HD3 H 3.245 0.030 2 807 84 84 ARG HG2 H 1.801 0.030 2 808 84 84 ARG HG3 H 1.664 0.030 2 809 84 84 ARG C C 177.797 0.300 1 810 84 84 ARG CA C 58.686 0.300 1 811 84 84 ARG CB C 30.106 0.300 1 812 84 84 ARG CD C 43.466 0.300 1 813 84 84 ARG CG C 27.589 0.300 1 814 84 84 ARG N N 119.026 0.300 1 815 85 85 ASN H H 7.757 0.030 1 816 85 85 ASN HA H 4.775 0.030 1 817 85 85 ASN HB2 H 2.843 0.030 2 818 85 85 ASN HB3 H 3.019 0.030 2 819 85 85 ASN HD21 H 7.609 0.030 2 820 85 85 ASN HD22 H 6.942 0.030 2 821 85 85 ASN C C 175.910 0.300 1 822 85 85 ASN CA C 53.461 0.300 1 823 85 85 ASN CB C 38.854 0.300 1 824 85 85 ASN N N 116.416 0.300 1 825 85 85 ASN ND2 N 112.064 0.300 1 826 86 86 CYS H H 7.521 0.030 1 827 86 86 CYS HA H 4.414 0.030 1 828 86 86 CYS HB2 H 3.119 0.030 1 829 86 86 CYS HB3 H 3.119 0.030 1 830 86 86 CYS C C 174.988 0.300 1 831 86 86 CYS CA C 61.318 0.300 1 832 86 86 CYS CB C 28.237 0.300 1 833 86 86 CYS N N 117.820 0.300 1 834 87 87 GLY H H 8.065 0.030 1 835 87 87 GLY HA2 H 4.051 0.030 2 836 87 87 GLY HA3 H 3.959 0.030 2 837 87 87 GLY C C 173.716 0.300 1 838 87 87 GLY CA C 44.741 0.300 1 839 87 87 GLY N N 108.093 0.300 1 840 88 88 ASN H H 8.620 0.030 1 841 88 88 ASN HA H 4.566 0.030 1 842 88 88 ASN HB2 H 2.827 0.030 2 843 88 88 ASN HB3 H 2.961 0.030 2 844 88 88 ASN HD21 H 6.933 0.030 2 845 88 88 ASN HD22 H 7.559 0.030 2 846 88 88 ASN C C 174.824 0.300 1 847 88 88 ASN CA C 55.441 0.300 1 848 88 88 ASN CB C 38.680 0.300 1 849 88 88 ASN ND2 N 112.455 0.300 1 850 89 89 SER H H 7.756 0.030 1 851 89 89 SER HA H 4.956 0.030 1 852 89 89 SER HB2 H 3.744 0.030 1 853 89 89 SER HB3 H 3.744 0.030 1 854 89 89 SER C C 173.134 0.300 1 855 89 89 SER CA C 56.850 0.300 1 856 89 89 SER CB C 63.308 0.300 1 857 89 89 SER N N 112.426 0.300 1 858 90 90 VAL H H 9.000 0.030 1 859 90 90 VAL HA H 4.210 0.030 1 860 90 90 VAL HB H 2.110 0.030 1 861 90 90 VAL HG1 H 0.927 0.030 1 862 90 90 VAL HG2 H 0.983 0.030 1 863 90 90 VAL C C 173.507 0.300 1 864 90 90 VAL CA C 61.402 0.300 1 865 90 90 VAL CB C 33.373 0.300 1 866 90 90 VAL CG1 C 21.093 0.300 2 867 90 90 VAL CG2 C 21.237 0.300 2 868 90 90 VAL N N 126.702 0.300 1 869 91 91 ARG H H 8.521 0.030 1 870 91 91 ARG HA H 5.018 0.030 1 871 91 91 ARG HB2 H 1.659 0.030 2 872 91 91 ARG HB3 H 1.779 0.030 2 873 91 91 ARG HD2 H 3.123 0.030 1 874 91 91 ARG HD3 H 3.123 0.030 1 875 91 91 ARG HG2 H 1.338 0.030 2 876 91 91 ARG HG3 H 1.456 0.030 2 877 91 91 ARG C C 175.680 0.300 1 878 91 91 ARG CA C 54.773 0.300 1 879 91 91 ARG CB C 31.384 0.300 1 880 91 91 ARG CD C 43.178 0.300 1 881 91 91 ARG CG C 27.797 0.300 1 882 91 91 ARG N N 127.592 0.300 1 883 92 92 MET H H 9.391 0.030 1 884 92 92 MET HA H 5.308 0.030 1 885 92 92 MET HB2 H 1.811 0.030 2 886 92 92 MET HB3 H 1.938 0.030 2 887 92 92 MET HE H 1.630 0.030 1 888 92 92 MET HG2 H 2.325 0.030 1 889 92 92 MET HG3 H 2.325 0.030 1 890 92 92 MET C C 173.354 0.300 1 891 92 92 MET CA C 53.831 0.300 1 892 92 92 MET CB C 37.394 0.300 1 893 92 92 MET CE C 16.332 0.300 1 894 92 92 MET CG C 31.940 0.300 1 895 92 92 MET N N 125.081 0.300 1 896 93 93 LEU H H 8.439 0.030 1 897 93 93 LEU HA H 4.941 0.030 1 898 93 93 LEU HB2 H 1.686 0.030 2 899 93 93 LEU HB3 H 1.415 0.030 2 900 93 93 LEU HD1 H 0.789 0.030 1 901 93 93 LEU HD2 H 0.776 0.030 1 902 93 93 LEU HG H 1.257 0.030 1 903 93 93 LEU C C 175.054 0.300 1 904 93 93 LEU CA C 54.002 0.300 1 905 93 93 LEU CB C 44.352 0.300 1 906 93 93 LEU CD1 C 25.410 0.300 2 907 93 93 LEU CD2 C 23.403 0.300 2 908 93 93 LEU CG C 26.965 0.300 1 909 93 93 LEU N N 125.169 0.300 1 910 94 94 VAL H H 9.023 0.030 1 911 94 94 VAL HA H 5.106 0.030 1 912 94 94 VAL HB H 1.930 0.030 1 913 94 94 VAL HG1 H 0.706 0.030 1 914 94 94 VAL HG2 H 0.689 0.030 1 915 94 94 VAL C C 172.981 0.300 1 916 94 94 VAL CA C 59.308 0.300 1 917 94 94 VAL CB C 34.642 0.300 1 918 94 94 VAL CG1 C 21.504 0.300 2 919 94 94 VAL CG2 C 19.109 0.300 2 920 94 94 VAL N N 123.416 0.300 1 921 95 95 ALA H H 8.856 0.030 1 922 95 95 ALA HA H 5.268 0.030 1 923 95 95 ALA HB H 0.333 0.030 1 924 95 95 ALA C C 175.164 0.300 1 925 95 95 ALA CA C 49.695 0.300 1 926 95 95 ALA CB C 23.418 0.300 1 927 95 95 ALA N N 123.969 0.300 1 928 96 96 ARG H H 8.725 0.030 1 929 96 96 ARG HA H 4.972 0.030 1 930 96 96 ARG HB2 H 1.717 0.030 2 931 96 96 ARG HB3 H 2.165 0.030 2 932 96 96 ARG HD2 H 2.930 0.030 2 933 96 96 ARG HD3 H 3.066 0.030 2 934 96 96 ARG HE H 9.278 0.030 1 935 96 96 ARG HG2 H 1.474 0.030 1 936 96 96 ARG HG3 H 1.474 0.030 1 937 96 96 ARG C C 174.846 0.300 1 938 96 96 ARG CA C 54.497 0.300 1 939 96 96 ARG CB C 33.827 0.300 1 940 96 96 ARG CD C 42.577 0.300 1 941 96 96 ARG CG C 27.043 0.300 1 942 96 96 ARG N N 117.212 0.300 1 943 96 96 ARG NE N 86.095 0.300 1 944 97 97 ASP H H 8.976 0.030 1 945 97 97 ASP HA H 4.835 0.030 1 946 97 97 ASP HB2 H 2.851 0.030 2 947 97 97 ASP HB3 H 2.913 0.030 2 948 97 97 ASP C C 173.902 0.300 1 949 97 97 ASP CA C 53.594 0.300 1 950 97 97 ASP CB C 39.867 0.300 1 951 97 97 ASP N N 118.006 0.300 1 952 98 98 PRO HA H 4.285 0.030 1 953 98 98 PRO HB2 H 1.755 0.030 1 954 98 98 PRO HB3 H 1.755 0.030 1 955 98 98 PRO HD2 H 3.899 0.030 1 956 98 98 PRO HD3 H 3.899 0.030 1 957 98 98 PRO HG2 H 1.947 0.030 2 958 98 98 PRO HG3 H 2.060 0.030 2 959 98 98 PRO C C 176.700 0.300 1 960 98 98 PRO CA C 63.224 0.300 1 961 98 98 PRO CB C 31.487 0.300 1 962 98 98 PRO CD C 50.642 0.300 1 963 98 98 PRO CG C 26.992 0.300 1 964 99 99 ALA H H 8.195 0.030 1 965 99 99 ALA HA H 4.311 0.030 1 966 99 99 ALA HB H 1.325 0.030 1 967 99 99 ALA C C 177.841 0.300 1 968 99 99 ALA CA C 52.171 0.300 1 969 99 99 ALA CB C 19.238 0.300 1 970 99 99 ALA N N 124.404 0.300 1 971 100 100 GLY H H 8.165 0.030 1 972 100 100 GLY HA2 H 3.891 0.030 1 973 100 100 GLY HA3 H 3.891 0.030 1 974 100 100 GLY C C 173.376 0.300 1 975 100 100 GLY CA C 44.629 0.300 1 976 100 100 GLY N N 107.749 0.300 1 977 101 101 ASP H H 8.190 0.030 1 978 101 101 ASP HA H 4.622 0.030 1 979 101 101 ASP HB2 H 2.570 0.030 2 980 101 101 ASP HB3 H 2.688 0.030 2 981 101 101 ASP C C 176.327 0.300 1 982 101 101 ASP CA C 53.945 0.300 1 983 101 101 ASP CB C 41.121 0.300 1 984 101 101 ASP N N 120.342 0.300 1 985 102 102 ILE H H 8.101 0.030 1 986 102 102 ILE HA H 4.210 0.030 1 987 102 102 ILE HB H 1.899 0.030 1 988 102 102 ILE HD1 H 0.825 0.030 1 989 102 102 ILE HG12 H 1.167 0.030 2 990 102 102 ILE HG13 H 1.404 0.030 2 991 102 102 ILE HG2 H 0.869 0.030 1 992 102 102 ILE C C 176.206 0.300 1 993 102 102 ILE CA C 61.144 0.300 1 994 102 102 ILE CB C 38.481 0.300 1 995 102 102 ILE CD1 C 13.167 0.300 1 996 102 102 ILE CG1 C 26.916 0.300 1 997 102 102 ILE CG2 C 17.542 0.300 1 998 102 102 ILE N N 120.829 0.300 1 999 103 103 SER H H 8.418 0.030 1 1000 103 103 SER HA H 4.460 0.030 1 1001 103 103 SER HB2 H 3.856 0.030 1 1002 103 103 SER HB3 H 3.856 0.030 1 1003 103 103 SER C C 174.495 0.300 1 1004 103 103 SER CA C 58.403 0.300 1 1005 103 103 SER CB C 63.680 0.300 1 1006 103 103 SER N N 119.576 0.300 1 1007 104 104 VAL H H 8.101 0.030 1 1008 104 104 VAL HA H 4.236 0.030 1 1009 104 104 VAL HB H 2.142 0.030 1 1010 104 104 VAL HG1 H 0.927 0.030 1 1011 104 104 VAL HG2 H 0.937 0.030 1 1012 104 104 VAL C C 176.283 0.300 1 1013 104 104 VAL CA C 62.191 0.300 1 1014 104 104 VAL CB C 32.543 0.300 1 1015 104 104 VAL CG1 C 21.055 0.300 2 1016 104 104 VAL CG2 C 20.246 0.300 2 1017 104 104 VAL N N 121.531 0.300 1 1018 105 105 THR H H 8.202 0.030 1 1019 105 105 THR HA H 4.436 0.030 1 1020 105 105 THR HB H 4.256 0.030 1 1021 105 105 THR HG2 H 1.197 0.030 1 1022 105 105 THR C C 174.363 0.300 1 1023 105 105 THR CA C 61.304 0.300 1 1024 105 105 THR CB C 69.685 0.300 1 1025 105 105 THR CG2 C 21.342 0.300 1 1026 105 105 THR N N 116.873 0.300 1 1027 106 106 SER H H 8.278 0.030 1 1028 106 106 SER HA H 3.896 0.030 1 1029 106 106 SER HB2 H 4.543 0.030 1 1030 106 106 SER HB3 H 4.543 0.030 1 1031 106 106 SER C C 174.264 0.300 1 1032 106 106 SER CA C 58.024 0.300 1 1033 106 106 SER CB C 63.850 0.300 1 1034 106 106 SER N N 118.017 0.300 1 1035 107 107 GLY H H 8.259 0.030 1 1036 107 107 GLY HA2 H 4.141 0.030 1 1037 107 107 GLY HA3 H 4.141 0.030 1 1038 107 107 GLY C C 171.829 0.300 1 1039 107 107 GLY CA C 44.330 0.300 1 1040 107 107 GLY N N 110.593 0.300 1 1041 108 108 PRO HA H 4.489 0.030 1 1042 108 108 PRO HB2 H 1.982 0.030 2 1043 108 108 PRO HB3 H 2.307 0.030 2 1044 108 108 PRO C C 177.216 0.300 1 1045 108 108 PRO CA C 63.016 0.300 1 1046 108 108 PRO CB C 31.832 0.300 1 1047 108 108 PRO CD C 49.605 0.300 1 1048 108 108 PRO CG C 26.758 0.300 1 1049 109 109 SER H H 8.525 0.030 1 1050 109 109 SER HA H 3.910 0.030 1 1051 109 109 SER HB2 H 3.910 0.030 2 1052 109 109 SER HB3 H 4.521 0.030 2 1053 109 109 SER C C 174.506 0.300 1 1054 109 109 SER CA C 58.081 0.300 1 1055 109 109 SER CB C 63.640 0.300 1 1056 109 109 SER N N 116.309 0.300 1 1057 110 110 SER H H 8.331 0.030 1 1058 110 110 SER C C 173.782 0.300 1 1059 110 110 SER CA C 57.812 0.300 1 1060 110 110 SER CB C 63.570 0.300 1 1061 110 110 SER N N 117.750 0.300 1 stop_ save_