data_11194 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fifth SH3 domain from human KIAA0418 protein ; _BMRB_accession_number 11194 _BMRB_flat_file_name bmr11194.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 Yoshida M. . . 4 Hayashi F. . . 5 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" 399 "13C chemical shifts" 294 "15N chemical shifts" 70 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 fifth SH3 domain from human KIAA0418 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 Yoshida M. . . 4 Hayashi F. . . 5 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 'SH3 and PX domain-containing protein 2A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GSSGSSGNLKDVYVSIADYE GDEETAGFQEGVSMEVLERN PNGWWYCQILDGVKPFKGWV PSNYLEKKNSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 LEU 10 LYS 11 ASP 12 VAL 13 TYR 14 VAL 15 SER 16 ILE 17 ALA 18 ASP 19 TYR 20 GLU 21 GLY 22 ASP 23 GLU 24 GLU 25 THR 26 ALA 27 GLY 28 PHE 29 GLN 30 GLU 31 GLY 32 VAL 33 SER 34 MET 35 GLU 36 VAL 37 LEU 38 GLU 39 ARG 40 ASN 41 PRO 42 ASN 43 GLY 44 TRP 45 TRP 46 TYR 47 CYS 48 GLN 49 ILE 50 LEU 51 ASP 52 GLY 53 VAL 54 LYS 55 PRO 56 PHE 57 LYS 58 GLY 59 TRP 60 VAL 61 PRO 62 SER 63 ASN 64 TYR 65 LEU 66 GLU 67 LYS 68 LYS 69 ASN 70 SER 71 GLY 72 PRO 73 SER 74 SER 75 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 2EGC "Solution Structure Of The Fifth Sh3 Domain From Human Kiaa0418 Protein" 100.00 75 100.00 100.00 8.21e-46 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 P050919-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.18mM 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 1.18 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 20060324 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 0.9807 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 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 'SH3 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 4.484 0.030 1 2 6 6 SER HB2 H 3.895 0.030 1 3 6 6 SER HB3 H 3.895 0.030 1 4 6 6 SER C C 174.832 0.300 1 5 6 6 SER CA C 58.228 0.300 1 6 6 6 SER CB C 63.676 0.300 1 7 7 7 GLY H H 8.380 0.030 1 8 7 7 GLY HA2 H 3.949 0.030 2 9 7 7 GLY HA3 H 4.035 0.030 2 10 7 7 GLY C C 173.634 0.300 1 11 7 7 GLY CA C 45.117 0.300 1 12 7 7 GLY N N 110.374 0.300 1 13 8 8 ASN H H 8.292 0.030 1 14 8 8 ASN HA H 4.707 0.030 1 15 8 8 ASN HB2 H 2.722 0.030 2 16 8 8 ASN HB3 H 2.821 0.030 2 17 8 8 ASN HD21 H 7.582 0.030 2 18 8 8 ASN HD22 H 6.894 0.030 2 19 8 8 ASN C C 174.955 0.300 1 20 8 8 ASN CA C 52.970 0.300 1 21 8 8 ASN CB C 38.766 0.300 1 22 8 8 ASN N N 118.511 0.300 1 23 8 8 ASN ND2 N 113.103 0.300 1 24 9 9 LEU H H 8.202 0.030 1 25 9 9 LEU HA H 4.312 0.030 1 26 9 9 LEU HB2 H 1.558 0.030 2 27 9 9 LEU HB3 H 1.652 0.030 2 28 9 9 LEU HD1 H 0.902 0.030 1 29 9 9 LEU HD2 H 0.834 0.030 1 30 9 9 LEU HG H 1.598 0.030 1 31 9 9 LEU C C 177.090 0.300 1 32 9 9 LEU CA C 55.059 0.300 1 33 9 9 LEU CB C 41.977 0.300 1 34 9 9 LEU CD1 C 24.823 0.300 2 35 9 9 LEU CD2 C 23.194 0.300 2 36 9 9 LEU CG C 26.761 0.300 1 37 9 9 LEU N N 122.318 0.300 1 38 10 10 LYS H H 8.368 0.030 1 39 10 10 LYS HA H 4.327 0.030 1 40 10 10 LYS HB2 H 1.718 0.030 1 41 10 10 LYS HB3 H 1.718 0.030 1 42 10 10 LYS HD2 H 1.608 0.030 1 43 10 10 LYS HD3 H 1.608 0.030 1 44 10 10 LYS HE2 H 2.948 0.030 1 45 10 10 LYS HE3 H 2.948 0.030 1 46 10 10 LYS HG2 H 1.362 0.030 2 47 10 10 LYS HG3 H 1.400 0.030 2 48 10 10 LYS C C 175.785 0.300 1 49 10 10 LYS CA C 55.937 0.300 1 50 10 10 LYS CB C 33.311 0.300 1 51 10 10 LYS CD C 28.788 0.300 1 52 10 10 LYS CE C 41.983 0.300 1 53 10 10 LYS CG C 24.537 0.300 1 54 10 10 LYS N N 121.717 0.300 1 55 11 11 ASP H H 8.756 0.030 1 56 11 11 ASP HA H 4.771 0.030 1 57 11 11 ASP HB2 H 2.561 0.030 2 58 11 11 ASP HB3 H 2.921 0.030 2 59 11 11 ASP C C 174.494 0.300 1 60 11 11 ASP CA C 53.839 0.300 1 61 11 11 ASP CB C 41.108 0.300 1 62 11 11 ASP N N 123.325 0.300 1 63 12 12 VAL H H 7.951 0.030 1 64 12 12 VAL HA H 4.885 0.030 1 65 12 12 VAL HB H 1.912 0.030 1 66 12 12 VAL HG1 H 0.904 0.030 1 67 12 12 VAL HG2 H 0.918 0.030 1 68 12 12 VAL C C 175.278 0.300 1 69 12 12 VAL CA C 61.949 0.300 1 70 12 12 VAL CB C 33.215 0.300 1 71 12 12 VAL CG1 C 21.868 0.300 2 72 12 12 VAL CG2 C 21.731 0.300 2 73 12 12 VAL N N 121.414 0.300 1 74 13 13 TYR H H 9.305 0.030 1 75 13 13 TYR HA H 4.960 0.030 1 76 13 13 TYR HB2 H 2.675 0.030 2 77 13 13 TYR HB3 H 2.818 0.030 2 78 13 13 TYR HD1 H 6.929 0.030 1 79 13 13 TYR HD2 H 6.929 0.030 1 80 13 13 TYR HE1 H 6.895 0.030 1 81 13 13 TYR HE2 H 6.895 0.030 1 82 13 13 TYR C C 173.435 0.300 1 83 13 13 TYR CA C 56.472 0.300 1 84 13 13 TYR CB C 43.184 0.300 1 85 13 13 TYR CD1 C 133.130 0.300 1 86 13 13 TYR CD2 C 133.130 0.300 1 87 13 13 TYR CE1 C 117.887 0.300 1 88 13 13 TYR CE2 C 117.887 0.300 1 89 13 13 TYR N N 128.571 0.300 1 90 14 14 VAL H H 9.466 0.030 1 91 14 14 VAL HA H 5.460 0.030 1 92 14 14 VAL HB H 1.794 0.030 1 93 14 14 VAL HG1 H 0.859 0.030 1 94 14 14 VAL HG2 H 0.859 0.030 1 95 14 14 VAL C C 175.324 0.300 1 96 14 14 VAL CA C 58.390 0.300 1 97 14 14 VAL CB C 35.417 0.300 1 98 14 14 VAL CG1 C 20.388 0.300 1 99 14 14 VAL CG2 C 20.388 0.300 1 100 14 14 VAL N N 117.377 0.300 1 101 15 15 SER H H 8.921 0.030 1 102 15 15 SER HA H 5.294 0.030 1 103 15 15 SER HB2 H 3.866 0.030 2 104 15 15 SER HB3 H 4.540 0.030 2 105 15 15 SER C C 178.273 0.300 1 106 15 15 SER CA C 56.736 0.300 1 107 15 15 SER CB C 64.953 0.300 1 108 15 15 SER N N 118.214 0.300 1 109 16 16 ILE H H 9.075 0.030 1 110 16 16 ILE HA H 4.581 0.030 1 111 16 16 ILE HB H 2.274 0.030 1 112 16 16 ILE HD1 H 0.756 0.030 1 113 16 16 ILE HG12 H 1.010 0.030 2 114 16 16 ILE HG13 H 1.075 0.030 2 115 16 16 ILE HG2 H 0.881 0.030 1 116 16 16 ILE C C 174.494 0.300 1 117 16 16 ILE CA C 60.435 0.300 1 118 16 16 ILE CB C 38.195 0.300 1 119 16 16 ILE CD1 C 14.009 0.300 1 120 16 16 ILE CG1 C 26.196 0.300 1 121 16 16 ILE CG2 C 19.588 0.300 1 122 16 16 ILE N N 118.199 0.300 1 123 17 17 ALA H H 7.988 0.030 1 124 17 17 ALA HA H 4.544 0.030 1 125 17 17 ALA HB H 1.397 0.030 1 126 17 17 ALA C C 174.356 0.300 1 127 17 17 ALA CA C 51.102 0.300 1 128 17 17 ALA CB C 22.000 0.300 1 129 17 17 ALA N N 121.349 0.300 1 130 18 18 ASP H H 8.382 0.030 1 131 18 18 ASP HA H 4.688 0.030 1 132 18 18 ASP HB2 H 2.598 0.030 2 133 18 18 ASP HB3 H 2.653 0.030 2 134 18 18 ASP C C 174.894 0.300 1 135 18 18 ASP CA C 53.980 0.300 1 136 18 18 ASP CB C 41.425 0.300 1 137 18 18 ASP N N 117.390 0.300 1 138 19 19 TYR H H 8.472 0.030 1 139 19 19 TYR HA H 4.588 0.030 1 140 19 19 TYR HB2 H 1.806 0.030 2 141 19 19 TYR HB3 H 0.833 0.030 2 142 19 19 TYR HD1 H 6.647 0.030 1 143 19 19 TYR HD2 H 6.647 0.030 1 144 19 19 TYR HE1 H 6.768 0.030 1 145 19 19 TYR HE2 H 6.768 0.030 1 146 19 19 TYR C C 175.017 0.300 1 147 19 19 TYR CA C 55.577 0.300 1 148 19 19 TYR CB C 40.791 0.300 1 149 19 19 TYR CD1 C 133.235 0.300 1 150 19 19 TYR CD2 C 133.235 0.300 1 151 19 19 TYR CE1 C 117.362 0.300 1 152 19 19 TYR CE2 C 117.362 0.300 1 153 19 19 TYR N N 122.149 0.300 1 154 20 20 GLU H H 8.482 0.030 1 155 20 20 GLU HA H 3.864 0.030 1 156 20 20 GLU HB2 H 1.777 0.030 2 157 20 20 GLU HB3 H 1.835 0.030 2 158 20 20 GLU HG2 H 2.193 0.030 1 159 20 20 GLU HG3 H 2.193 0.030 1 160 20 20 GLU C C 176.552 0.300 1 161 20 20 GLU CA C 57.413 0.300 1 162 20 20 GLU CB C 29.805 0.300 1 163 20 20 GLU CG C 35.844 0.300 1 164 20 20 GLU N N 127.203 0.300 1 165 21 21 GLY H H 5.510 0.030 1 166 21 21 GLY HA2 H 3.218 0.030 2 167 21 21 GLY HA3 H 3.896 0.030 2 168 21 21 GLY C C 171.868 0.300 1 169 21 21 GLY CA C 44.129 0.300 1 170 21 21 GLY N N 104.289 0.300 1 171 22 22 ASP H H 8.664 0.030 1 172 22 22 ASP HA H 4.587 0.030 1 173 22 22 ASP HB2 H 2.873 0.030 2 174 22 22 ASP HB3 H 3.071 0.030 2 175 22 22 ASP C C 175.861 0.300 1 176 22 22 ASP CA C 53.365 0.300 1 177 22 22 ASP CB C 40.437 0.300 1 178 22 22 ASP N N 119.899 0.300 1 179 23 23 GLU H H 8.623 0.030 1 180 23 23 GLU HA H 4.123 0.030 1 181 23 23 GLU HB2 H 2.063 0.030 2 182 23 23 GLU HB3 H 2.098 0.030 2 183 23 23 GLU HG2 H 2.341 0.030 1 184 23 23 GLU HG3 H 2.341 0.030 1 185 23 23 GLU C C 177.152 0.300 1 186 23 23 GLU CA C 58.937 0.300 1 187 23 23 GLU CB C 29.292 0.300 1 188 23 23 GLU CG C 36.499 0.300 1 189 23 23 GLU N N 116.320 0.300 1 190 24 24 GLU H H 8.424 0.030 1 191 24 24 GLU HA H 4.521 0.030 1 192 24 24 GLU HB2 H 1.995 0.030 2 193 24 24 GLU HB3 H 2.185 0.030 2 194 24 24 GLU HG2 H 2.198 0.030 2 195 24 24 GLU HG3 H 2.239 0.030 2 196 24 24 GLU C C 176.537 0.300 1 197 24 24 GLU CA C 56.695 0.300 1 198 24 24 GLU CB C 31.735 0.300 1 199 24 24 GLU CG C 36.334 0.300 1 200 24 24 GLU N N 116.610 0.300 1 201 25 25 THR H H 8.087 0.030 1 202 25 25 THR HA H 4.747 0.030 1 203 25 25 THR HB H 4.359 0.030 1 204 25 25 THR HG2 H 1.266 0.030 1 205 25 25 THR C C 172.912 0.300 1 206 25 25 THR CA C 60.843 0.300 1 207 25 25 THR CB C 71.175 0.300 1 208 25 25 THR CG2 C 22.183 0.300 1 209 25 25 THR N N 114.852 0.300 1 210 26 26 ALA H H 8.516 0.030 1 211 26 26 ALA HA H 4.402 0.030 1 212 26 26 ALA HB H 1.382 0.030 1 213 26 26 ALA C C 176.537 0.300 1 214 26 26 ALA CA C 52.049 0.300 1 215 26 26 ALA CB C 19.662 0.300 1 216 26 26 ALA N N 127.459 0.300 1 217 27 27 GLY H H 7.810 0.030 1 218 27 27 GLY HA2 H 3.900 0.030 2 219 27 27 GLY HA3 H 3.489 0.030 2 220 27 27 GLY C C 173.189 0.300 1 221 27 27 GLY CA C 43.833 0.300 1 222 27 27 GLY N N 104.005 0.300 1 223 28 28 PHE H H 8.108 0.030 1 224 28 28 PHE HA H 4.950 0.030 1 225 28 28 PHE HB2 H 3.121 0.030 2 226 28 28 PHE HB3 H 3.315 0.030 2 227 28 28 PHE HD1 H 7.029 0.030 1 228 28 28 PHE HD2 H 7.029 0.030 1 229 28 28 PHE HE1 H 7.299 0.030 1 230 28 28 PHE HE2 H 7.299 0.030 1 231 28 28 PHE HZ H 6.575 0.030 1 232 28 28 PHE C C 173.911 0.300 1 233 28 28 PHE CA C 55.756 0.300 1 234 28 28 PHE CB C 39.856 0.300 1 235 28 28 PHE CD1 C 132.643 0.300 1 236 28 28 PHE CD2 C 132.643 0.300 1 237 28 28 PHE CE1 C 131.289 0.300 1 238 28 28 PHE CE2 C 131.289 0.300 1 239 28 28 PHE CZ C 128.457 0.300 1 240 28 28 PHE N N 112.257 0.300 1 241 29 29 GLN H H 8.365 0.030 1 242 29 29 GLN HA H 4.889 0.030 1 243 29 29 GLN HB2 H 2.269 0.030 2 244 29 29 GLN HB3 H 2.011 0.030 2 245 29 29 GLN HE21 H 7.667 0.030 2 246 29 29 GLN HE22 H 6.837 0.030 2 247 29 29 GLN HG2 H 2.444 0.030 1 248 29 29 GLN HG3 H 2.444 0.030 1 249 29 29 GLN C C 176.307 0.300 1 250 29 29 GLN CA C 54.368 0.300 1 251 29 29 GLN CB C 31.681 0.300 1 252 29 29 GLN CG C 34.772 0.300 1 253 29 29 GLN N N 118.701 0.300 1 254 29 29 GLN NE2 N 112.614 0.300 1 255 30 30 GLU H H 8.938 0.030 1 256 30 30 GLU HA H 3.671 0.030 1 257 30 30 GLU HB2 H 1.872 0.030 2 258 30 30 GLU HB3 H 1.803 0.030 2 259 30 30 GLU HG2 H 2.032 0.030 1 260 30 30 GLU HG3 H 2.032 0.030 1 261 30 30 GLU C C 176.169 0.300 1 262 30 30 GLU CA C 57.841 0.300 1 263 30 30 GLU CB C 29.881 0.300 1 264 30 30 GLU CG C 35.194 0.300 1 265 30 30 GLU N N 121.990 0.300 1 266 31 31 GLY H H 8.478 0.030 1 267 31 31 GLY HA2 H 3.638 0.030 2 268 31 31 GLY HA3 H 4.218 0.030 2 269 31 31 GLY C C 174.402 0.300 1 270 31 31 GLY CA C 45.507 0.300 1 271 31 31 GLY N N 114.553 0.300 1 272 32 32 VAL H H 7.914 0.030 1 273 32 32 VAL HA H 4.298 0.030 1 274 32 32 VAL HB H 2.103 0.030 1 275 32 32 VAL HG1 H 1.003 0.030 1 276 32 32 VAL HG2 H 0.986 0.030 1 277 32 32 VAL C C 174.571 0.300 1 278 32 32 VAL CA C 61.528 0.300 1 279 32 32 VAL CB C 32.979 0.300 1 280 32 32 VAL CG1 C 21.697 0.300 2 281 32 32 VAL CG2 C 21.737 0.300 2 282 32 32 VAL N N 121.430 0.300 1 283 33 33 SER H H 9.059 0.030 1 284 33 33 SER HA H 5.343 0.030 1 285 33 33 SER HB2 H 3.848 0.030 2 286 33 33 SER HB3 H 3.650 0.030 2 287 33 33 SER C C 173.511 0.300 1 288 33 33 SER CA C 58.438 0.300 1 289 33 33 SER CB C 64.856 0.300 1 290 33 33 SER N N 121.471 0.300 1 291 34 34 MET H H 9.465 0.030 1 292 34 34 MET HA H 5.170 0.030 1 293 34 34 MET HB2 H 1.604 0.030 1 294 34 34 MET HB3 H 1.604 0.030 1 295 34 34 MET HE H 0.879 0.030 1 296 34 34 MET HG2 H 2.199 0.030 2 297 34 34 MET HG3 H 2.117 0.030 2 298 34 34 MET C C 173.511 0.300 1 299 34 34 MET CA C 54.306 0.300 1 300 34 34 MET CB C 36.753 0.300 1 301 34 34 MET CE C 16.774 0.300 1 302 34 34 MET CG C 31.820 0.300 1 303 34 34 MET N N 119.298 0.300 1 304 35 35 GLU H H 8.828 0.030 1 305 35 35 GLU HA H 4.927 0.030 1 306 35 35 GLU HB2 H 1.926 0.030 1 307 35 35 GLU HB3 H 1.926 0.030 1 308 35 35 GLU HG2 H 2.065 0.030 2 309 35 35 GLU HG3 H 2.171 0.030 2 310 35 35 GLU C C 175.861 0.300 1 311 35 35 GLU CA C 53.995 0.300 1 312 35 35 GLU CB C 31.893 0.300 1 313 35 35 GLU CG C 36.161 0.300 1 314 35 35 GLU N N 121.722 0.300 1 315 36 36 VAL H H 8.838 0.030 1 316 36 36 VAL HA H 4.048 0.030 1 317 36 36 VAL HB H 1.803 0.030 1 318 36 36 VAL HG1 H 0.247 0.030 1 319 36 36 VAL HG2 H 0.710 0.030 1 320 36 36 VAL C C 175.416 0.300 1 321 36 36 VAL CA C 63.314 0.300 1 322 36 36 VAL CB C 31.787 0.300 1 323 36 36 VAL CG1 C 21.246 0.300 2 324 36 36 VAL CG2 C 22.302 0.300 2 325 36 36 VAL N N 126.168 0.300 1 326 37 37 LEU H H 9.282 0.030 1 327 37 37 LEU HA H 4.437 0.030 1 328 37 37 LEU HB2 H 1.711 0.030 2 329 37 37 LEU HB3 H 1.594 0.030 2 330 37 37 LEU HD1 H 0.640 0.030 1 331 37 37 LEU HD2 H 0.737 0.030 1 332 37 37 LEU HG H 1.575 0.030 1 333 37 37 LEU C C 177.428 0.300 1 334 37 37 LEU CA C 55.723 0.300 1 335 37 37 LEU CB C 42.176 0.300 1 336 37 37 LEU CD1 C 25.106 0.300 2 337 37 37 LEU CD2 C 22.181 0.300 2 338 37 37 LEU CG C 27.180 0.300 1 339 37 37 LEU N N 128.841 0.300 1 340 38 38 GLU H H 7.804 0.030 1 341 38 38 GLU HA H 4.473 0.030 1 342 38 38 GLU HB2 H 1.963 0.030 1 343 38 38 GLU HB3 H 1.963 0.030 1 344 38 38 GLU HG2 H 2.219 0.030 1 345 38 38 GLU HG3 H 2.219 0.030 1 346 38 38 GLU C C 174.141 0.300 1 347 38 38 GLU CA C 55.725 0.300 1 348 38 38 GLU CB C 33.451 0.300 1 349 38 38 GLU CG C 35.950 0.300 1 350 38 38 GLU N N 116.731 0.300 1 351 39 39 ARG H H 8.866 0.030 1 352 39 39 ARG HA H 4.601 0.030 1 353 39 39 ARG HB2 H 1.393 0.030 2 354 39 39 ARG HB3 H 1.237 0.030 2 355 39 39 ARG HD2 H 2.381 0.030 2 356 39 39 ARG HD3 H 2.681 0.030 2 357 39 39 ARG HG2 H -0.854 0.030 2 358 39 39 ARG HG3 H 0.780 0.030 2 359 39 39 ARG C C 174.679 0.300 1 360 39 39 ARG CA C 55.126 0.300 1 361 39 39 ARG CB C 31.751 0.300 1 362 39 39 ARG CD C 43.031 0.300 1 363 39 39 ARG CG C 25.759 0.300 1 364 39 39 ARG N N 123.384 0.300 1 365 40 40 ASN H H 8.610 0.030 1 366 40 40 ASN HA H 5.420 0.030 1 367 40 40 ASN HB2 H 3.015 0.030 2 368 40 40 ASN HB3 H 3.849 0.030 2 369 40 40 ASN HD21 H 7.246 0.030 2 370 40 40 ASN HD22 H 6.793 0.030 2 371 40 40 ASN C C 175.570 0.300 1 372 40 40 ASN CA C 50.981 0.300 1 373 40 40 ASN CB C 40.270 0.300 1 374 40 40 ASN N N 124.513 0.300 1 375 40 40 ASN ND2 N 113.448 0.300 1 376 41 41 PRO HA H 4.573 0.030 1 377 41 41 PRO HB2 H 2.080 0.030 2 378 41 41 PRO HB3 H 2.463 0.030 2 379 41 41 PRO HD2 H 3.864 0.030 2 380 41 41 PRO HD3 H 3.923 0.030 2 381 41 41 PRO HG2 H 2.079 0.030 1 382 41 41 PRO HG3 H 2.079 0.030 1 383 41 41 PRO C C 176.199 0.300 1 384 41 41 PRO CA C 64.477 0.300 1 385 41 41 PRO CB C 31.875 0.300 1 386 41 41 PRO CD C 51.681 0.300 1 387 41 41 PRO CG C 27.053 0.300 1 388 42 42 ASN H H 9.027 0.030 1 389 42 42 ASN HA H 4.573 0.030 1 390 42 42 ASN HB2 H 2.791 0.030 2 391 42 42 ASN HB3 H 3.226 0.030 2 392 42 42 ASN HD21 H 7.066 0.030 2 393 42 42 ASN HD22 H 6.336 0.030 2 394 42 42 ASN C C 176.384 0.300 1 395 42 42 ASN CA C 53.113 0.300 1 396 42 42 ASN CB C 37.018 0.300 1 397 42 42 ASN N N 117.267 0.300 1 398 42 42 ASN ND2 N 106.970 0.300 1 399 43 43 GLY H H 8.362 0.030 1 400 43 43 GLY HA2 H 3.715 0.030 2 401 43 43 GLY HA3 H 4.374 0.030 2 402 43 43 GLY C C 174.003 0.300 1 403 43 43 GLY CA C 45.007 0.300 1 404 43 43 GLY N N 106.827 0.300 1 405 44 44 TRP H H 8.622 0.030 1 406 44 44 TRP HA H 5.105 0.030 1 407 44 44 TRP HB2 H 3.427 0.030 2 408 44 44 TRP HB3 H 3.338 0.030 2 409 44 44 TRP HD1 H 6.910 0.030 1 410 44 44 TRP HE1 H 10.092 0.030 1 411 44 44 TRP HE3 H 7.380 0.030 1 412 44 44 TRP HH2 H 7.332 0.030 1 413 44 44 TRP HZ2 H 7.490 0.030 1 414 44 44 TRP HZ3 H 7.093 0.030 1 415 44 44 TRP C C 174.970 0.300 1 416 44 44 TRP CA C 57.078 0.300 1 417 44 44 TRP CB C 29.321 0.300 1 418 44 44 TRP CD1 C 126.066 0.300 1 419 44 44 TRP CE3 C 119.522 0.300 1 420 44 44 TRP CH2 C 124.676 0.300 1 421 44 44 TRP CZ2 C 114.571 0.300 1 422 44 44 TRP CZ3 C 121.760 0.300 1 423 44 44 TRP N N 124.012 0.300 1 424 44 44 TRP NE1 N 129.390 0.300 1 425 45 45 TRP H H 9.886 0.030 1 426 45 45 TRP HA H 5.932 0.030 1 427 45 45 TRP HB2 H 2.880 0.030 2 428 45 45 TRP HB3 H 3.005 0.030 2 429 45 45 TRP HD1 H 7.328 0.030 1 430 45 45 TRP HE1 H 10.466 0.030 1 431 45 45 TRP HE3 H 6.748 0.030 1 432 45 45 TRP HH2 H 7.017 0.030 1 433 45 45 TRP HZ2 H 7.467 0.030 1 434 45 45 TRP HZ3 H 5.406 0.030 1 435 45 45 TRP C C 174.095 0.300 1 436 45 45 TRP CA C 52.865 0.300 1 437 45 45 TRP CB C 32.325 0.300 1 438 45 45 TRP CD1 C 122.427 0.300 1 439 45 45 TRP CE3 C 122.046 0.300 1 440 45 45 TRP CH2 C 124.763 0.300 1 441 45 45 TRP CZ2 C 113.518 0.300 1 442 45 45 TRP CZ3 C 120.808 0.300 1 443 45 45 TRP N N 124.080 0.300 1 444 45 45 TRP NE1 N 128.097 0.300 1 445 46 46 TYR H H 9.331 0.030 1 446 46 46 TYR HA H 4.336 0.030 1 447 46 46 TYR HB2 H 0.574 0.030 2 448 46 46 TYR HB3 H 2.249 0.030 2 449 46 46 TYR HD1 H 5.709 0.030 1 450 46 46 TYR HD2 H 5.709 0.030 1 451 46 46 TYR HE1 H 6.444 0.030 1 452 46 46 TYR HE2 H 6.444 0.030 1 453 46 46 TYR C C 175.216 0.300 1 454 46 46 TYR CA C 56.846 0.300 1 455 46 46 TYR CB C 37.865 0.300 1 456 46 46 TYR CD1 C 132.261 0.300 1 457 46 46 TYR CD2 C 132.261 0.300 1 458 46 46 TYR CE1 C 116.943 0.300 1 459 46 46 TYR CE2 C 116.943 0.300 1 460 46 46 TYR N N 129.874 0.300 1 461 47 47 CYS H H 8.604 0.030 1 462 47 47 CYS HA H 5.243 0.030 1 463 47 47 CYS HB2 H 2.526 0.030 2 464 47 47 CYS HB3 H 2.399 0.030 2 465 47 47 CYS C C 172.052 0.300 1 466 47 47 CYS CA C 57.026 0.300 1 467 47 47 CYS CB C 33.660 0.300 1 468 47 47 CYS N N 123.984 0.300 1 469 48 48 GLN H H 8.795 0.030 1 470 48 48 GLN HA H 4.705 0.030 1 471 48 48 GLN HB2 H 1.795 0.030 2 472 48 48 GLN HB3 H 2.011 0.030 2 473 48 48 GLN HE21 H 7.287 0.030 2 474 48 48 GLN HE22 H 6.771 0.030 2 475 48 48 GLN HG2 H 2.214 0.030 2 476 48 48 GLN HG3 H 1.901 0.030 2 477 48 48 GLN C C 174.233 0.300 1 478 48 48 GLN CA C 53.918 0.300 1 479 48 48 GLN CB C 30.920 0.300 1 480 48 48 GLN CG C 33.627 0.300 1 481 48 48 GLN N N 118.898 0.300 1 482 48 48 GLN NE2 N 111.583 0.300 1 483 49 49 ILE H H 8.882 0.030 1 484 49 49 ILE HA H 3.998 0.030 1 485 49 49 ILE HB H 1.438 0.030 1 486 49 49 ILE HD1 H 0.455 0.030 1 487 49 49 ILE HG12 H 1.235 0.030 2 488 49 49 ILE HG13 H 0.932 0.030 2 489 49 49 ILE HG2 H 0.922 0.030 1 490 49 49 ILE C C 176.399 0.300 1 491 49 49 ILE CA C 62.865 0.300 1 492 49 49 ILE CB C 37.440 0.300 1 493 49 49 ILE CD1 C 13.842 0.300 1 494 49 49 ILE CG1 C 29.607 0.300 1 495 49 49 ILE CG2 C 19.058 0.300 1 496 49 49 ILE N N 129.426 0.300 1 497 50 50 LEU H H 8.650 0.030 1 498 50 50 LEU HA H 4.388 0.030 1 499 50 50 LEU HB2 H 1.596 0.030 2 500 50 50 LEU HB3 H 1.444 0.030 2 501 50 50 LEU HD1 H 0.807 0.030 1 502 50 50 LEU HD2 H 0.758 0.030 1 503 50 50 LEU HG H 1.594 0.030 1 504 50 50 LEU C C 176.629 0.300 1 505 50 50 LEU CA C 54.803 0.300 1 506 50 50 LEU CB C 41.006 0.300 1 507 50 50 LEU CD1 C 25.329 0.300 2 508 50 50 LEU CD2 C 22.485 0.300 2 509 50 50 LEU CG C 26.489 0.300 1 510 50 50 LEU N N 128.148 0.300 1 511 51 51 ASP H H 7.654 0.030 1 512 51 51 ASP HA H 4.653 0.030 1 513 51 51 ASP HB2 H 2.717 0.030 1 514 51 51 ASP HB3 H 2.717 0.030 1 515 51 51 ASP C C 175.570 0.300 1 516 51 51 ASP CA C 53.550 0.300 1 517 51 51 ASP CB C 41.891 0.300 1 518 51 51 ASP N N 120.054 0.300 1 519 52 52 GLY H H 8.178 0.030 1 520 52 52 GLY HA2 H 4.045 0.030 2 521 52 52 GLY HA3 H 3.942 0.030 2 522 52 52 GLY C C 174.341 0.300 1 523 52 52 GLY CA C 45.097 0.300 1 524 52 52 GLY N N 107.404 0.300 1 525 53 53 VAL H H 8.311 0.030 1 526 53 53 VAL HA H 4.071 0.030 1 527 53 53 VAL HB H 2.202 0.030 1 528 53 53 VAL HG1 H 0.986 0.030 1 529 53 53 VAL HG2 H 0.995 0.030 1 530 53 53 VAL C C 176.092 0.300 1 531 53 53 VAL CA C 63.445 0.300 1 532 53 53 VAL CB C 32.188 0.300 1 533 53 53 VAL CG1 C 20.335 0.300 2 534 53 53 VAL CG2 C 20.988 0.300 2 535 53 53 VAL N N 117.687 0.300 1 536 54 54 LYS H H 8.285 0.030 1 537 54 54 LYS HA H 4.747 0.030 1 538 54 54 LYS HB2 H 1.721 0.030 2 539 54 54 LYS HB3 H 1.906 0.030 2 540 54 54 LYS HD2 H 1.734 0.030 1 541 54 54 LYS HD3 H 1.734 0.030 1 542 54 54 LYS HE2 H 3.015 0.030 1 543 54 54 LYS HE3 H 3.015 0.030 1 544 54 54 LYS HG2 H 1.447 0.030 1 545 54 54 LYS HG3 H 1.447 0.030 1 546 54 54 LYS C C 172.866 0.300 1 547 54 54 LYS CA C 53.469 0.300 1 548 54 54 LYS CB C 33.307 0.300 1 549 54 54 LYS CD C 29.229 0.300 1 550 54 54 LYS CE C 41.980 0.300 1 551 54 54 LYS CG C 24.460 0.300 1 552 54 54 LYS N N 120.758 0.300 1 553 55 55 PRO HA H 4.530 0.030 1 554 55 55 PRO HB2 H 1.887 0.030 2 555 55 55 PRO HB3 H 2.237 0.030 2 556 55 55 PRO HD2 H 3.629 0.030 1 557 55 55 PRO HD3 H 3.629 0.030 1 558 55 55 PRO HG2 H 1.928 0.030 2 559 55 55 PRO HG3 H 2.016 0.030 2 560 55 55 PRO C C 175.800 0.300 1 561 55 55 PRO CA C 63.430 0.300 1 562 55 55 PRO CB C 32.103 0.300 1 563 55 55 PRO CD C 50.307 0.300 1 564 55 55 PRO CG C 27.018 0.300 1 565 56 56 PHE H H 7.816 0.030 1 566 56 56 PHE HA H 4.856 0.030 1 567 56 56 PHE HB2 H 3.207 0.030 2 568 56 56 PHE HB3 H 3.079 0.030 2 569 56 56 PHE HD1 H 7.245 0.030 1 570 56 56 PHE HD2 H 7.245 0.030 1 571 56 56 PHE HE1 H 7.364 0.030 1 572 56 56 PHE HE2 H 7.364 0.030 1 573 56 56 PHE HZ H 7.410 0.030 1 574 56 56 PHE C C 172.267 0.300 1 575 56 56 PHE CA C 56.740 0.300 1 576 56 56 PHE CB C 40.997 0.300 1 577 56 56 PHE CD1 C 132.191 0.300 1 578 56 56 PHE CD2 C 132.191 0.300 1 579 56 56 PHE CE1 C 131.253 0.300 1 580 56 56 PHE CE2 C 131.253 0.300 1 581 56 56 PHE CZ C 129.955 0.300 1 582 56 56 PHE N N 118.977 0.300 1 583 57 57 LYS H H 8.101 0.030 1 584 57 57 LYS HA H 5.206 0.030 1 585 57 57 LYS HB2 H 1.516 0.030 2 586 57 57 LYS HB3 H 1.355 0.030 2 587 57 57 LYS HD2 H 1.561 0.030 1 588 57 57 LYS HD3 H 1.561 0.030 1 589 57 57 LYS HE2 H 2.883 0.030 2 590 57 57 LYS HE3 H 2.922 0.030 2 591 57 57 LYS HG2 H 0.905 0.030 2 592 57 57 LYS HG3 H 1.214 0.030 2 593 57 57 LYS C C 175.861 0.300 1 594 57 57 LYS CA C 54.129 0.300 1 595 57 57 LYS CB C 34.456 0.300 1 596 57 57 LYS CD C 29.358 0.300 1 597 57 57 LYS CE C 41.812 0.300 1 598 57 57 LYS CG C 24.700 0.300 1 599 57 57 LYS N N 121.936 0.300 1 600 58 58 GLY H H 8.150 0.030 1 601 58 58 GLY HA2 H 4.097 0.030 2 602 58 58 GLY HA3 H 4.033 0.030 2 603 58 58 GLY C C 170.578 0.300 1 604 58 58 GLY CA C 45.356 0.300 1 605 58 58 GLY N N 108.855 0.300 1 606 59 59 TRP H H 8.950 0.030 1 607 59 59 TRP HA H 5.396 0.030 1 608 59 59 TRP HB2 H 3.307 0.030 2 609 59 59 TRP HB3 H 3.401 0.030 2 610 59 59 TRP HD1 H 7.561 0.030 1 611 59 59 TRP HE1 H 10.172 0.030 1 612 59 59 TRP HE3 H 7.618 0.030 1 613 59 59 TRP HH2 H 7.205 0.030 1 614 59 59 TRP HZ2 H 7.305 0.030 1 615 59 59 TRP HZ3 H 7.293 0.030 1 616 59 59 TRP C C 176.368 0.300 1 617 59 59 TRP CA C 57.315 0.300 1 618 59 59 TRP CB C 30.163 0.300 1 619 59 59 TRP CD1 C 127.965 0.300 1 620 59 59 TRP CE3 C 120.098 0.300 1 621 59 59 TRP CH2 C 124.099 0.300 1 622 59 59 TRP CZ2 C 115.215 0.300 1 623 59 59 TRP CZ3 C 122.472 0.300 1 624 59 59 TRP N N 121.316 0.300 1 625 59 59 TRP NE1 N 130.723 0.300 1 626 60 60 VAL H H 10.013 0.030 1 627 60 60 VAL HA H 4.945 0.030 1 628 60 60 VAL HB H 2.047 0.030 1 629 60 60 VAL HG1 H 0.811 0.030 1 630 60 60 VAL HG2 H 0.888 0.030 1 631 60 60 VAL C C 172.958 0.300 1 632 60 60 VAL CA C 58.131 0.300 1 633 60 60 VAL CB C 35.965 0.300 1 634 60 60 VAL CG1 C 21.010 0.300 2 635 60 60 VAL CG2 C 21.135 0.300 2 636 60 60 VAL N N 120.545 0.300 1 637 61 61 PRO HA H 3.659 0.030 1 638 61 61 PRO HB2 H 1.700 0.030 2 639 61 61 PRO HB3 H 1.144 0.030 2 640 61 61 PRO HD2 H 2.924 0.030 2 641 61 61 PRO HD3 H 3.260 0.030 2 642 61 61 PRO HG2 H 1.249 0.030 2 643 61 61 PRO HG3 H 0.561 0.030 2 644 61 61 PRO CA C 61.690 0.300 1 645 61 61 PRO CB C 29.785 0.300 1 646 61 61 PRO CD C 50.084 0.300 1 647 61 61 PRO CG C 26.561 0.300 1 648 62 62 SER H H 7.958 0.030 1 649 62 62 SER HA H 2.734 0.030 1 650 62 62 SER HB2 H 1.766 0.030 2 651 62 62 SER HB3 H 1.514 0.030 2 652 62 62 SER C C 175.155 0.300 1 653 62 62 SER CA C 61.208 0.300 1 654 62 62 SER CB C 60.620 0.300 1 655 62 62 SER N N 121.126 0.300 1 656 63 63 ASN H H 8.245 0.030 1 657 63 63 ASN HA H 4.450 0.030 1 658 63 63 ASN HB2 H 2.566 0.030 2 659 63 63 ASN HB3 H 2.729 0.030 2 660 63 63 ASN HD21 H 7.382 0.030 2 661 63 63 ASN HD22 H 6.480 0.030 2 662 63 63 ASN C C 175.385 0.300 1 663 63 63 ASN CA C 54.260 0.300 1 664 63 63 ASN CB C 35.939 0.300 1 665 63 63 ASN N N 117.337 0.300 1 666 63 63 ASN ND2 N 112.688 0.300 1 667 64 64 TYR H H 7.671 0.030 1 668 64 64 TYR HA H 4.226 0.030 1 669 64 64 TYR HB2 H 2.912 0.030 2 670 64 64 TYR HB3 H 3.431 0.030 2 671 64 64 TYR HD1 H 6.961 0.030 1 672 64 64 TYR HD2 H 6.961 0.030 1 673 64 64 TYR HE1 H 6.841 0.030 1 674 64 64 TYR HE2 H 6.841 0.030 1 675 64 64 TYR C C 173.726 0.300 1 676 64 64 TYR CA C 59.231 0.300 1 677 64 64 TYR CB C 37.774 0.300 1 678 64 64 TYR CD1 C 132.224 0.300 1 679 64 64 TYR CD2 C 132.224 0.300 1 680 64 64 TYR CE1 C 118.081 0.300 1 681 64 64 TYR CE2 C 118.081 0.300 1 682 64 64 TYR N N 118.861 0.300 1 683 65 65 LEU H H 7.445 0.030 1 684 65 65 LEU HA H 5.303 0.030 1 685 65 65 LEU HB2 H 1.643 0.030 2 686 65 65 LEU HB3 H 1.395 0.030 2 687 65 65 LEU HD1 H 0.540 0.030 1 688 65 65 LEU HD2 H 0.538 0.030 1 689 65 65 LEU HG H 1.268 0.030 1 690 65 65 LEU C C 176.199 0.300 1 691 65 65 LEU CA C 53.631 0.300 1 692 65 65 LEU CB C 45.850 0.300 1 693 65 65 LEU CD1 C 25.085 0.300 2 694 65 65 LEU CD2 C 22.442 0.300 2 695 65 65 LEU CG C 27.206 0.300 1 696 65 65 LEU N N 119.436 0.300 1 697 66 66 GLU H H 9.052 0.030 1 698 66 66 GLU HA H 4.784 0.030 1 699 66 66 GLU HB2 H 1.907 0.030 1 700 66 66 GLU HB3 H 1.907 0.030 1 701 66 66 GLU HG2 H 2.218 0.030 1 702 66 66 GLU HG3 H 2.218 0.030 1 703 66 66 GLU C C 174.479 0.300 1 704 66 66 GLU CA C 54.471 0.300 1 705 66 66 GLU CB C 34.025 0.300 1 706 66 66 GLU CG C 36.080 0.300 1 707 66 66 GLU N N 119.451 0.300 1 708 67 67 LYS H H 8.842 0.030 1 709 67 67 LYS HA H 3.173 0.030 1 710 67 67 LYS HB2 H 1.342 0.030 2 711 67 67 LYS HB3 H 1.577 0.030 2 712 67 67 LYS HD2 H 1.500 0.030 1 713 67 67 LYS HD3 H 1.500 0.030 1 714 67 67 LYS HE2 H 2.935 0.030 1 715 67 67 LYS HE3 H 2.935 0.030 1 716 67 67 LYS HG2 H 0.980 0.030 2 717 67 67 LYS HG3 H 1.156 0.030 2 718 67 67 LYS C C 176.138 0.300 1 719 67 67 LYS CA C 57.144 0.300 1 720 67 67 LYS CB C 32.272 0.300 1 721 67 67 LYS CD C 28.875 0.300 1 722 67 67 LYS CE C 42.013 0.300 1 723 67 67 LYS CG C 24.805 0.300 1 724 67 67 LYS N N 126.390 0.300 1 725 68 68 LYS H H 8.296 0.030 1 726 68 68 LYS HA H 4.176 0.030 1 727 68 68 LYS HB2 H 1.403 0.030 2 728 68 68 LYS HB3 H 1.690 0.030 2 729 68 68 LYS HD2 H 1.525 0.030 1 730 68 68 LYS HD3 H 1.525 0.030 1 731 68 68 LYS HE2 H 2.861 0.030 1 732 68 68 LYS HE3 H 2.861 0.030 1 733 68 68 LYS HG2 H 1.302 0.030 1 734 68 68 LYS HG3 H 1.302 0.030 1 735 68 68 LYS C C 175.708 0.300 1 736 68 68 LYS CA C 56.484 0.300 1 737 68 68 LYS CB C 33.431 0.300 1 738 68 68 LYS CD C 29.292 0.300 1 739 68 68 LYS CE C 41.919 0.300 1 740 68 68 LYS CG C 24.904 0.300 1 741 68 68 LYS N N 126.555 0.300 1 742 69 69 ASN H H 8.683 0.030 1 743 69 69 ASN HA H 4.747 0.030 1 744 69 69 ASN HB2 H 2.734 0.030 2 745 69 69 ASN HB3 H 2.819 0.030 2 746 69 69 ASN HD21 H 7.580 0.030 2 747 69 69 ASN HD22 H 6.915 0.030 2 748 69 69 ASN C C 174.817 0.300 1 749 69 69 ASN CA C 52.916 0.300 1 750 69 69 ASN CB C 38.901 0.300 1 751 69 69 ASN N N 122.628 0.300 1 752 69 69 ASN ND2 N 112.797 0.300 1 753 72 72 PRO HA H 4.474 0.030 1 754 72 72 PRO HB2 H 1.976 0.030 2 755 72 72 PRO HB3 H 2.289 0.030 2 756 72 72 PRO HD2 H 3.622 0.030 1 757 72 72 PRO HD3 H 3.622 0.030 1 758 72 72 PRO HG2 H 2.011 0.030 1 759 72 72 PRO HG3 H 2.011 0.030 1 760 72 72 PRO CA C 63.093 0.300 1 761 72 72 PRO CB C 31.986 0.300 1 762 72 72 PRO CD C 49.594 0.300 1 763 72 72 PRO CG C 27.051 0.300 1 stop_ save_