data_10240 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the SH3 domain of human Src substrate cortactin ; _BMRB_accession_number 10240 _BMRB_flat_file_name bmr10240.str _Entry_type new _Submission_date 2008-10-24 _Accession_date 2008-10-28 _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 Sato M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 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" 416 "13C chemical shifts" 325 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of the SH3 domain of human Src substrate cortactin' _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 Sato M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 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 'cortactin isoform a' _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 79 _Mol_residue_sequence ; GSSGSSGTYDEYENDLGITA VALYDYQAAGDDEISFDPDD IITNIEMIDDGWWRGVCKGR YGLFPANYVELRQSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 TYR 10 ASP 11 GLU 12 TYR 13 GLU 14 ASN 15 ASP 16 LEU 17 GLY 18 ILE 19 THR 20 ALA 21 VAL 22 ALA 23 LEU 24 TYR 25 ASP 26 TYR 27 GLN 28 ALA 29 ALA 30 GLY 31 ASP 32 ASP 33 GLU 34 ILE 35 SER 36 PHE 37 ASP 38 PRO 39 ASP 40 ASP 41 ILE 42 ILE 43 THR 44 ASN 45 ILE 46 GLU 47 MET 48 ILE 49 ASP 50 ASP 51 GLY 52 TRP 53 TRP 54 ARG 55 GLY 56 VAL 57 CYS 58 LYS 59 GLY 60 ARG 61 TYR 62 GLY 63 LEU 64 PHE 65 PRO 66 ALA 67 ASN 68 TYR 69 VAL 70 GLU 71 LEU 72 ARG 73 GLN 74 SER 75 GLY 76 PRO 77 SER 78 SER 79 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-01 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 1X69 "Solution Structures Of The Sh3 Domain Of Human Src Substrate Cortactin" 100.00 79 100.00 100.00 1.30e-48 PDB 2D1X "The Crystal Structure Of The Cortactin-Sh3 Domain And Amap1- Peptide Complex" 77.22 66 100.00 100.00 7.04e-36 DBJ BAD96333 "cortactin isoform a variant [Homo sapiens]" 83.54 550 100.00 100.00 2.22e-35 DBJ BAE02409 "unnamed protein product [Macaca fascicularis]" 84.81 234 97.01 98.51 1.37e-40 DBJ BAF83786 "unnamed protein product [Homo sapiens]" 83.54 513 100.00 100.00 4.75e-39 DBJ BAG52416 "unnamed protein product [Homo sapiens]" 84.81 234 98.51 98.51 2.03e-41 DBJ BAG65370 "unnamed protein product [Homo sapiens]" 68.35 314 98.15 100.00 2.63e-30 EMBL CAH93452 "hypothetical protein [Pongo abelii]" 83.54 513 100.00 100.00 4.85e-39 GB AAA49031 "p80/85 [Gallus gallus]" 83.54 563 96.97 100.00 7.59e-35 GB AAA58455 "amplaxin [Homo sapiens]" 83.54 550 98.48 98.48 1.37e-34 GB AAB26248 "EMS1 gene product [human, Peptide, 550 aa]" 83.54 550 98.48 98.48 1.37e-34 GB AAH08799 "Cortactin [Homo sapiens]" 83.54 513 100.00 100.00 4.75e-39 GB AAH33889 "CTTN protein [Homo sapiens]" 68.35 634 98.15 100.00 1.12e-27 REF NP_001068755 "src substrate cortactin [Bos taurus]" 84.81 538 97.01 100.00 9.32e-39 REF NP_001127021 "src substrate cortactin [Pongo abelii]" 83.54 513 100.00 100.00 4.85e-39 REF NP_001171669 "src substrate cortactin isoform c [Homo sapiens]" 68.35 634 98.15 100.00 1.12e-27 REF NP_001253213 "cortactin [Macaca mulatta]" 83.54 513 98.48 100.00 2.36e-38 REF NP_005222 "src substrate cortactin isoform a [Homo sapiens]" 83.54 550 100.00 100.00 2.22e-35 SP Q01406 "RecName: Full=Src substrate protein p85; AltName: Full=Cortactin; AltName: Full=p80" 83.54 563 96.97 100.00 7.59e-35 SP Q14247 "RecName: Full=Src substrate cortactin; AltName: Full=Amplaxin; AltName: Full=Oncogene EMS1" 83.54 550 100.00 100.00 2.22e-35 TPG DAA13535 "TPA: cortactin [Bos taurus]" 84.81 538 97.01 100.00 9.32e-39 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' . . . . plasmid P040510-08 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 296 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 1 1 GLY HA2 H 3.772 0.030 2 2 1 1 GLY CA C 41.261 0.300 1 3 2 2 SER HA H 4.393 0.030 1 4 2 2 SER HB2 H 3.767 0.030 2 5 2 2 SER C C 172.345 0.300 1 6 2 2 SER CA C 55.979 0.300 1 7 2 2 SER CB C 61.363 0.300 1 8 3 3 SER H H 8.253 0.030 1 9 3 3 SER HA H 4.393 0.030 1 10 3 3 SER HB2 H 3.767 0.030 2 11 3 3 SER C C 171.613 0.300 1 12 3 3 SER CA C 55.979 0.300 1 13 3 3 SER CB C 61.775 0.300 1 14 3 3 SER N N 117.514 0.300 1 15 4 4 GLY H H 7.958 0.030 1 16 4 4 GLY HA2 H 3.698 0.030 2 17 4 4 GLY C C 176.624 0.300 1 18 4 4 GLY CA C 43.865 0.300 1 19 4 4 GLY N N 116.489 0.300 1 20 6 6 SER HA H 4.395 0.030 1 21 6 6 SER HB2 H 3.803 0.030 1 22 6 6 SER HB3 H 3.803 0.030 1 23 6 6 SER C C 172.644 0.300 1 24 6 6 SER CA C 56.261 0.300 1 25 6 6 SER CB C 61.528 0.300 1 26 7 7 GLY H H 8.318 0.030 1 27 7 7 GLY HA2 H 3.893 0.030 1 28 7 7 GLY HA3 H 3.893 0.030 1 29 7 7 GLY C C 171.738 0.300 1 30 7 7 GLY CA C 43.058 0.300 1 31 7 7 GLY N N 110.426 0.300 1 32 8 8 THR H H 7.874 0.030 1 33 8 8 THR HA H 4.207 0.030 1 34 8 8 THR HB H 4.021 0.030 1 35 8 8 THR HG2 H 0.996 0.030 1 36 8 8 THR C C 171.829 0.300 1 37 8 8 THR CA C 59.310 0.300 1 38 8 8 THR CB C 67.459 0.300 1 39 8 8 THR CG2 C 19.179 0.300 1 40 8 8 THR N N 113.261 0.300 1 41 9 9 TYR H H 8.159 0.030 1 42 9 9 TYR HA H 4.490 0.030 1 43 9 9 TYR HB2 H 2.959 0.030 2 44 9 9 TYR HB3 H 2.804 0.030 2 45 9 9 TYR HD1 H 6.967 0.030 1 46 9 9 TYR HD2 H 6.967 0.030 1 47 9 9 TYR HE1 H 6.687 0.030 1 48 9 9 TYR HE2 H 6.687 0.030 1 49 9 9 TYR C C 172.915 0.300 1 50 9 9 TYR CA C 55.379 0.300 1 51 9 9 TYR CB C 36.440 0.300 1 52 9 9 TYR CD1 C 130.912 0.300 1 53 9 9 TYR CD2 C 130.912 0.300 1 54 9 9 TYR CE1 C 115.816 0.300 1 55 9 9 TYR CE2 C 115.816 0.300 1 56 9 9 TYR N N 121.829 0.300 1 57 10 10 ASP H H 8.141 0.030 1 58 10 10 ASP HA H 4.431 0.030 1 59 10 10 ASP HB2 H 2.517 0.030 2 60 10 10 ASP HB3 H 2.449 0.030 2 61 10 10 ASP C C 173.694 0.300 1 62 10 10 ASP CA C 51.924 0.300 1 63 10 10 ASP CB C 39.063 0.300 1 64 10 10 ASP N N 122.106 0.300 1 65 11 11 GLU H H 8.191 0.030 1 66 11 11 GLU HA H 4.027 0.030 1 67 11 11 GLU HB2 H 1.794 0.030 2 68 11 11 GLU HB3 H 1.716 0.030 2 69 11 11 GLU HG2 H 1.975 0.030 2 70 11 11 GLU HG3 H 1.933 0.030 2 71 11 11 GLU C C 173.827 0.300 1 72 11 11 GLU CA C 54.657 0.300 1 73 11 11 GLU CB C 27.788 0.300 1 74 11 11 GLU CG C 33.754 0.300 1 75 11 11 GLU N N 120.738 0.300 1 76 12 12 TYR H H 8.048 0.030 1 77 12 12 TYR HA H 4.439 0.030 1 78 12 12 TYR HB2 H 3.003 0.030 2 79 12 12 TYR HB3 H 2.826 0.030 2 80 12 12 TYR HD1 H 7.020 0.030 1 81 12 12 TYR HD2 H 7.020 0.030 1 82 12 12 TYR HE1 H 6.705 0.030 1 83 12 12 TYR HE2 H 6.705 0.030 1 84 12 12 TYR C C 173.536 0.300 1 85 12 12 TYR CA C 55.538 0.300 1 86 12 12 TYR CB C 36.316 0.300 1 87 12 12 TYR CD1 C 130.799 0.300 1 88 12 12 TYR CD2 C 130.799 0.300 1 89 12 12 TYR CE1 C 115.946 0.300 1 90 12 12 TYR CE2 C 115.946 0.300 1 91 12 12 TYR N N 119.827 0.300 1 92 13 13 GLU H H 8.057 0.030 1 93 13 13 GLU HA H 4.087 0.030 1 94 13 13 GLU HB2 H 1.917 0.030 2 95 13 13 GLU HB3 H 1.818 0.030 2 96 13 13 GLU HG2 H 2.103 0.030 1 97 13 13 GLU HG3 H 2.103 0.030 1 98 13 13 GLU C C 173.673 0.300 1 99 13 13 GLU CA C 54.410 0.300 1 100 13 13 GLU CB C 27.820 0.300 1 101 13 13 GLU CG C 33.927 0.300 1 102 13 13 GLU N N 121.321 0.300 1 103 14 14 ASN H H 8.229 0.030 1 104 14 14 ASN HA H 4.545 0.030 1 105 14 14 ASN HB2 H 2.695 0.030 2 106 14 14 ASN HB3 H 2.630 0.030 2 107 14 14 ASN HD21 H 7.535 0.030 2 108 14 14 ASN HD22 H 6.829 0.030 2 109 14 14 ASN C C 172.531 0.300 1 110 14 14 ASN CA C 51.061 0.300 1 111 14 14 ASN CB C 36.914 0.300 1 112 14 14 ASN N N 118.998 0.300 1 113 14 14 ASN ND2 N 112.912 0.300 1 114 15 15 ASP H H 8.281 0.030 1 115 15 15 ASP HA H 4.485 0.030 1 116 15 15 ASP HB2 H 2.632 0.030 2 117 15 15 ASP HB3 H 2.549 0.030 2 118 15 15 ASP C C 174.166 0.300 1 119 15 15 ASP CA C 52.294 0.300 1 120 15 15 ASP CB C 38.725 0.300 1 121 15 15 ASP N N 120.435 0.300 1 122 16 16 LEU H H 8.272 0.030 1 123 16 16 LEU HA H 4.211 0.030 1 124 16 16 LEU HB2 H 1.616 0.030 2 125 16 16 LEU HB3 H 1.350 0.030 2 126 16 16 LEU HD1 H 0.819 0.030 1 127 16 16 LEU HD2 H 0.726 0.030 1 128 16 16 LEU HG H 1.576 0.030 1 129 16 16 LEU C C 174.068 0.300 1 130 16 16 LEU CA C 52.572 0.300 1 131 16 16 LEU CB C 39.736 0.300 1 132 16 16 LEU CD1 C 23.132 0.300 2 133 16 16 LEU CD2 C 19.920 0.300 2 134 16 16 LEU CG C 24.352 0.300 1 135 16 16 LEU N N 122.280 0.300 1 136 17 17 GLY H H 7.947 0.030 1 137 17 17 GLY HA2 H 3.621 0.030 1 138 17 17 GLY HA3 H 3.621 0.030 1 139 17 17 GLY C C 171.715 0.300 1 140 17 17 GLY CA C 43.781 0.300 1 141 17 17 GLY N N 105.319 0.300 1 142 18 18 ILE H H 8.816 0.030 1 143 18 18 ILE HA H 3.873 0.030 1 144 18 18 ILE HB H 1.675 0.030 1 145 18 18 ILE HD1 H 0.683 0.030 1 146 18 18 ILE HG12 H 1.553 0.030 2 147 18 18 ILE HG13 H 0.997 0.030 2 148 18 18 ILE HG2 H 0.656 0.030 1 149 18 18 ILE C C 173.210 0.300 1 150 18 18 ILE CA C 59.734 0.300 1 151 18 18 ILE CB C 35.179 0.300 1 152 18 18 ILE CD1 C 10.324 0.300 1 153 18 18 ILE CG1 C 25.303 0.300 1 154 18 18 ILE CG2 C 15.801 0.300 1 155 18 18 ILE N N 126.219 0.300 1 156 19 19 THR H H 7.905 0.030 1 157 19 19 THR HA H 5.506 0.030 1 158 19 19 THR HB H 4.002 0.030 1 159 19 19 THR HG2 H 1.048 0.030 1 160 19 19 THR C C 171.380 0.300 1 161 19 19 THR CA C 57.124 0.300 1 162 19 19 THR CB C 70.549 0.300 1 163 19 19 THR CG2 C 20.408 0.300 1 164 19 19 THR N N 114.642 0.300 1 165 20 20 ALA H H 9.194 0.030 1 166 20 20 ALA HA H 4.925 0.030 1 167 20 20 ALA HB H 1.065 0.030 1 168 20 20 ALA C C 171.680 0.300 1 169 20 20 ALA CA C 48.536 0.300 1 170 20 20 ALA CB C 22.681 0.300 1 171 20 20 ALA N N 120.936 0.300 1 172 21 21 VAL H H 8.512 0.030 1 173 21 21 VAL HA H 4.754 0.030 1 174 21 21 VAL HB H 1.631 0.030 1 175 21 21 VAL HG1 H 0.769 0.030 1 176 21 21 VAL HG2 H 0.775 0.030 1 177 21 21 VAL C C 172.766 0.300 1 178 21 21 VAL CA C 56.666 0.300 1 179 21 21 VAL CB C 32.485 0.300 1 180 21 21 VAL CG1 C 19.324 0.300 2 181 21 21 VAL CG2 C 18.190 0.300 2 182 21 21 VAL N N 117.242 0.300 1 183 22 22 ALA H H 8.611 0.030 1 184 22 22 ALA HA H 3.861 0.030 1 185 22 22 ALA HB H 1.018 0.030 1 186 22 22 ALA C C 176.490 0.300 1 187 22 22 ALA CA C 50.373 0.300 1 188 22 22 ALA CB C 18.099 0.300 1 189 22 22 ALA N N 127.533 0.300 1 190 23 23 LEU H H 9.147 0.030 1 191 23 23 LEU HA H 3.922 0.030 1 192 23 23 LEU HB2 H 0.786 0.030 2 193 23 23 LEU HB3 H 0.391 0.030 2 194 23 23 LEU HD1 H 0.517 0.030 1 195 23 23 LEU HD2 H 0.510 0.030 1 196 23 23 LEU HG H 1.152 0.030 1 197 23 23 LEU C C 173.354 0.300 1 198 23 23 LEU CA C 53.123 0.300 1 199 23 23 LEU CB C 40.792 0.300 1 200 23 23 LEU CD1 C 23.004 0.300 2 201 23 23 LEU CD2 C 19.353 0.300 2 202 23 23 LEU CG C 24.321 0.300 1 203 23 23 LEU N N 124.177 0.300 1 204 24 24 TYR H H 6.910 0.030 1 205 24 24 TYR HA H 4.867 0.030 1 206 24 24 TYR HB2 H 3.221 0.030 2 207 24 24 TYR HB3 H 2.287 0.030 2 208 24 24 TYR HD1 H 6.631 0.030 1 209 24 24 TYR HD2 H 6.631 0.030 1 210 24 24 TYR HE1 H 6.563 0.030 1 211 24 24 TYR HE2 H 6.563 0.030 1 212 24 24 TYR C C 170.841 0.300 1 213 24 24 TYR CA C 51.740 0.300 1 214 24 24 TYR CB C 40.026 0.300 1 215 24 24 TYR CD1 C 131.243 0.300 1 216 24 24 TYR CD2 C 131.243 0.300 1 217 24 24 TYR CE1 C 115.348 0.300 1 218 24 24 TYR CE2 C 115.348 0.300 1 219 24 24 TYR N N 113.673 0.300 1 220 25 25 ASP H H 8.363 0.030 1 221 25 25 ASP HA H 4.817 0.030 1 222 25 25 ASP HB2 H 2.675 0.030 2 223 25 25 ASP HB3 H 2.599 0.030 2 224 25 25 ASP C C 172.734 0.300 1 225 25 25 ASP CA C 51.499 0.300 1 226 25 25 ASP CB C 39.983 0.300 1 227 25 25 ASP N N 114.753 0.300 1 228 26 26 TYR H H 8.552 0.030 1 229 26 26 TYR HA H 4.378 0.030 1 230 26 26 TYR HB2 H 2.411 0.030 2 231 26 26 TYR HB3 H 1.146 0.030 2 232 26 26 TYR HD1 H 6.803 0.030 1 233 26 26 TYR HD2 H 6.803 0.030 1 234 26 26 TYR HE1 H 6.774 0.030 1 235 26 26 TYR HE2 H 6.774 0.030 1 236 26 26 TYR C C 171.746 0.300 1 237 26 26 TYR CA C 56.930 0.300 1 238 26 26 TYR CB C 40.271 0.300 1 239 26 26 TYR CD1 C 130.726 0.300 1 240 26 26 TYR CD2 C 130.726 0.300 1 241 26 26 TYR CE1 C 115.551 0.300 1 242 26 26 TYR CE2 C 115.551 0.300 1 243 26 26 TYR N N 120.577 0.300 1 244 27 27 GLN H H 7.068 0.030 1 245 27 27 GLN HA H 4.192 0.030 1 246 27 27 GLN HB2 H 1.578 0.030 1 247 27 27 GLN HB3 H 1.578 0.030 1 248 27 27 GLN HE21 H 7.675 0.030 2 249 27 27 GLN HE22 H 6.939 0.030 2 250 27 27 GLN HG2 H 2.108 0.030 2 251 27 27 GLN HG3 H 2.036 0.030 2 252 27 27 GLN C C 170.387 0.300 1 253 27 27 GLN CA C 50.920 0.300 1 254 27 27 GLN CB C 27.047 0.300 1 255 27 27 GLN CG C 31.455 0.300 1 256 27 27 GLN N N 126.539 0.300 1 257 27 27 GLN NE2 N 114.376 0.300 1 258 28 28 ALA H H 8.138 0.030 1 259 28 28 ALA HA H 3.974 0.030 1 260 28 28 ALA HB H 1.103 0.030 1 261 28 28 ALA C C 176.221 0.300 1 262 28 28 ALA CA C 50.629 0.300 1 263 28 28 ALA CB C 17.943 0.300 1 264 28 28 ALA N N 126.088 0.300 1 265 29 29 ALA H H 8.932 0.030 1 266 29 29 ALA HA H 4.233 0.030 1 267 29 29 ALA HB H 1.381 0.030 1 268 29 29 ALA C C 174.726 0.300 1 269 29 29 ALA CA C 49.457 0.300 1 270 29 29 ALA CB C 16.843 0.300 1 271 29 29 ALA N N 126.288 0.300 1 272 30 30 GLY H H 7.063 0.030 1 273 30 30 GLY HA2 H 4.039 0.030 2 274 30 30 GLY HA3 H 3.905 0.030 2 275 30 30 GLY C C 171.651 0.300 1 276 30 30 GLY CA C 42.293 0.300 1 277 30 30 GLY N N 103.746 0.300 1 278 31 31 ASP H H 8.552 0.030 1 279 31 31 ASP HA H 4.361 0.030 1 280 31 31 ASP HB2 H 2.689 0.030 2 281 31 31 ASP HB3 H 2.529 0.030 2 282 31 31 ASP C C 173.581 0.300 1 283 31 31 ASP CA C 54.252 0.300 1 284 31 31 ASP CB C 38.451 0.300 1 285 31 31 ASP N N 118.506 0.300 1 286 32 32 ASP H H 8.829 0.030 1 287 32 32 ASP HA H 4.671 0.030 1 288 32 32 ASP HB2 H 2.700 0.030 2 289 32 32 ASP HB3 H 2.644 0.030 2 290 32 32 ASP C C 173.452 0.300 1 291 32 32 ASP CA C 51.184 0.300 1 292 32 32 ASP CB C 37.665 0.300 1 293 32 32 ASP N N 115.719 0.300 1 294 33 33 GLU H H 7.508 0.030 1 295 33 33 GLU HA H 5.364 0.030 1 296 33 33 GLU HB2 H 2.694 0.030 2 297 33 33 GLU HB3 H 1.946 0.030 2 298 33 33 GLU HG2 H 2.125 0.030 2 299 33 33 GLU HG3 H 2.070 0.030 2 300 33 33 GLU C C 173.770 0.300 1 301 33 33 GLU CA C 52.644 0.300 1 302 33 33 GLU CB C 32.073 0.300 1 303 33 33 GLU CG C 33.964 0.300 1 304 33 33 GLU N N 119.601 0.300 1 305 34 34 ILE H H 8.050 0.030 1 306 34 34 ILE HA H 4.591 0.030 1 307 34 34 ILE HB H 1.958 0.030 1 308 34 34 ILE HD1 H 0.639 0.030 1 309 34 34 ILE HG12 H 1.353 0.030 2 310 34 34 ILE HG13 H 0.966 0.030 2 311 34 34 ILE HG2 H 0.726 0.030 1 312 34 34 ILE C C 170.392 0.300 1 313 34 34 ILE CA C 57.829 0.300 1 314 34 34 ILE CB C 38.664 0.300 1 315 34 34 ILE CD1 C 12.848 0.300 1 316 34 34 ILE CG1 C 23.341 0.300 1 317 34 34 ILE CG2 C 16.587 0.300 1 318 34 34 ILE N N 111.983 0.300 1 319 35 35 SER H H 6.938 0.030 1 320 35 35 SER HA H 4.862 0.030 1 321 35 35 SER HB2 H 3.950 0.030 2 322 35 35 SER HB3 H 3.446 0.030 2 323 35 35 SER C C 171.139 0.300 1 324 35 35 SER CA C 54.005 0.300 1 325 35 35 SER CB C 63.958 0.300 1 326 35 35 SER N N 108.932 0.300 1 327 36 36 PHE H H 8.468 0.030 1 328 36 36 PHE HA H 4.671 0.030 1 329 36 36 PHE HB2 H 3.692 0.030 2 330 36 36 PHE HB3 H 3.099 0.030 2 331 36 36 PHE HD1 H 6.737 0.030 1 332 36 36 PHE HD2 H 6.737 0.030 1 333 36 36 PHE HE1 H 6.956 0.030 1 334 36 36 PHE HE2 H 6.956 0.030 1 335 36 36 PHE HZ H 6.612 0.030 1 336 36 36 PHE C C 171.793 0.300 1 337 36 36 PHE CA C 53.529 0.300 1 338 36 36 PHE CB C 38.323 0.300 1 339 36 36 PHE CD1 C 130.663 0.300 1 340 36 36 PHE CD2 C 130.663 0.300 1 341 36 36 PHE CE1 C 128.434 0.300 1 342 36 36 PHE CE2 C 128.434 0.300 1 343 36 36 PHE CZ C 125.342 0.300 1 344 36 36 PHE N N 115.678 0.300 1 345 37 37 ASP H H 9.377 0.030 1 346 37 37 ASP HA H 5.094 0.030 1 347 37 37 ASP HB2 H 2.565 0.030 2 348 37 37 ASP HB3 H 2.204 0.030 2 349 37 37 ASP C C 170.506 0.300 1 350 37 37 ASP CA C 49.492 0.300 1 351 37 37 ASP CB C 39.142 0.300 1 352 37 37 ASP N N 120.984 0.300 1 353 38 38 PRO HA H 3.526 0.030 1 354 38 38 PRO HB2 H 1.858 0.030 2 355 38 38 PRO HB3 H 1.619 0.030 2 356 38 38 PRO HD2 H 3.595 0.030 2 357 38 38 PRO HD3 H 3.477 0.030 2 358 38 38 PRO HG2 H 2.121 0.030 2 359 38 38 PRO HG3 H 1.634 0.030 2 360 38 38 PRO C C 174.705 0.300 1 361 38 38 PRO CA C 61.549 0.300 1 362 38 38 PRO CB C 28.489 0.300 1 363 38 38 PRO CD C 47.916 0.300 1 364 38 38 PRO CG C 26.278 0.300 1 365 39 39 ASP H H 8.619 0.030 1 366 39 39 ASP HA H 3.984 0.030 1 367 39 39 ASP HB2 H 3.178 0.030 2 368 39 39 ASP HB3 H 2.686 0.030 2 369 39 39 ASP C C 173.561 0.300 1 370 39 39 ASP CA C 55.203 0.300 1 371 39 39 ASP CB C 36.854 0.300 1 372 39 39 ASP N N 115.326 0.300 1 373 40 40 ASP H H 7.894 0.030 1 374 40 40 ASP HA H 4.509 0.030 1 375 40 40 ASP HB2 H 2.861 0.030 2 376 40 40 ASP HB3 H 2.275 0.030 2 377 40 40 ASP C C 172.080 0.300 1 378 40 40 ASP CA C 53.475 0.300 1 379 40 40 ASP CB C 39.307 0.300 1 380 40 40 ASP N N 121.364 0.300 1 381 41 41 ILE H H 8.216 0.030 1 382 41 41 ILE HA H 4.625 0.030 1 383 41 41 ILE HB H 1.706 0.030 1 384 41 41 ILE HD1 H 0.685 0.030 1 385 41 41 ILE HG12 H 1.441 0.030 2 386 41 41 ILE HG13 H 1.174 0.030 2 387 41 41 ILE HG2 H 0.721 0.030 1 388 41 41 ILE C C 172.925 0.300 1 389 41 41 ILE CA C 56.860 0.300 1 390 41 41 ILE CB C 36.381 0.300 1 391 41 41 ILE CD1 C 9.612 0.300 1 392 41 41 ILE CG1 C 25.358 0.300 1 393 41 41 ILE CG2 C 14.924 0.300 1 394 41 41 ILE N N 118.655 0.300 1 395 42 42 ILE H H 8.817 0.030 1 396 42 42 ILE HA H 4.683 0.030 1 397 42 42 ILE HB H 1.114 0.030 1 398 42 42 ILE HD1 H -0.359 0.030 1 399 42 42 ILE HG12 H 0.790 0.030 2 400 42 42 ILE HG13 H 0.221 0.030 2 401 42 42 ILE HG2 H 0.497 0.030 1 402 42 42 ILE C C 173.443 0.300 1 403 42 42 ILE CA C 57.812 0.300 1 404 42 42 ILE CB C 38.259 0.300 1 405 42 42 ILE CD1 C 13.402 0.300 1 406 42 42 ILE CG1 C 27.665 0.300 1 407 42 42 ILE CG2 C 18.232 0.300 1 408 42 42 ILE N N 130.108 0.300 1 409 43 43 THR H H 9.452 0.030 1 410 43 43 THR HA H 4.990 0.030 1 411 43 43 THR HB H 4.565 0.030 1 412 43 43 THR HG2 H 1.054 0.030 1 413 43 43 THR C C 170.749 0.300 1 414 43 43 THR CA C 57.748 0.300 1 415 43 43 THR CB C 68.367 0.300 1 416 43 43 THR CG2 C 18.734 0.300 1 417 43 43 THR N N 115.005 0.300 1 418 44 44 ASN H H 8.945 0.030 1 419 44 44 ASN HA H 4.170 0.030 1 420 44 44 ASN HB2 H 2.724 0.030 2 421 44 44 ASN HB3 H 2.583 0.030 2 422 44 44 ASN HD21 H 7.464 0.030 2 423 44 44 ASN HD22 H 7.007 0.030 2 424 44 44 ASN C C 172.726 0.300 1 425 44 44 ASN CA C 53.052 0.300 1 426 44 44 ASN CB C 35.156 0.300 1 427 44 44 ASN N N 115.537 0.300 1 428 44 44 ASN ND2 N 111.244 0.300 1 429 45 45 ILE H H 8.540 0.030 1 430 45 45 ILE HA H 4.695 0.030 1 431 45 45 ILE HB H 1.257 0.030 1 432 45 45 ILE HD1 H 0.728 0.030 1 433 45 45 ILE HG12 H 1.654 0.030 2 434 45 45 ILE HG13 H 1.000 0.030 2 435 45 45 ILE HG2 H 0.468 0.030 1 436 45 45 ILE C C 174.877 0.300 1 437 45 45 ILE CA C 60.703 0.300 1 438 45 45 ILE CB C 36.028 0.300 1 439 45 45 ILE CD1 C 13.741 0.300 1 440 45 45 ILE CG1 C 29.270 0.300 1 441 45 45 ILE CG2 C 15.536 0.300 1 442 45 45 ILE N N 116.184 0.300 1 443 46 46 GLU H H 9.319 0.030 1 444 46 46 GLU HA H 4.253 0.030 1 445 46 46 GLU HB2 H 1.895 0.030 2 446 46 46 GLU HB3 H 1.815 0.030 2 447 46 46 GLU HG2 H 2.219 0.030 2 448 46 46 GLU HG3 H 2.046 0.030 2 449 46 46 GLU C C 173.240 0.300 1 450 46 46 GLU CA C 51.925 0.300 1 451 46 46 GLU CB C 30.127 0.300 1 452 46 46 GLU CG C 33.103 0.300 1 453 46 46 GLU N N 126.506 0.300 1 454 47 47 MET H H 8.608 0.030 1 455 47 47 MET HA H 3.580 0.030 1 456 47 47 MET HB2 H 1.550 0.030 2 457 47 47 MET HB3 H 1.308 0.030 2 458 47 47 MET HE H 1.486 0.030 1 459 47 47 MET HG2 H 1.391 0.030 2 460 47 47 MET HG3 H 0.256 0.030 2 461 47 47 MET C C 173.389 0.300 1 462 47 47 MET CA C 53.053 0.300 1 463 47 47 MET CB C 28.160 0.300 1 464 47 47 MET CE C 15.232 0.300 1 465 47 47 MET CG C 29.295 0.300 1 466 47 47 MET N N 125.732 0.300 1 467 48 48 ILE H H 7.268 0.030 1 468 48 48 ILE HA H 3.869 0.030 1 469 48 48 ILE HB H 2.134 0.030 1 470 48 48 ILE HD1 H 0.686 0.030 1 471 48 48 ILE HG12 H 1.366 0.030 2 472 48 48 ILE HG13 H 1.150 0.030 2 473 48 48 ILE HG2 H 0.865 0.030 1 474 48 48 ILE C C 173.671 0.300 1 475 48 48 ILE CA C 60.667 0.300 1 476 48 48 ILE CB C 35.137 0.300 1 477 48 48 ILE CD1 C 9.982 0.300 1 478 48 48 ILE CG1 C 25.193 0.300 1 479 48 48 ILE CG2 C 15.724 0.300 1 480 48 48 ILE N N 123.227 0.300 1 481 49 49 ASP H H 8.282 0.030 1 482 49 49 ASP HA H 4.623 0.030 1 483 49 49 ASP HB2 H 2.914 0.030 1 484 49 49 ASP HB3 H 2.914 0.030 1 485 49 49 ASP C C 172.447 0.300 1 486 49 49 ASP CA C 51.519 0.300 1 487 49 49 ASP CB C 39.937 0.300 1 488 49 49 ASP N N 119.056 0.300 1 489 50 50 ASP H H 8.147 0.030 1 490 50 50 ASP HA H 4.485 0.030 1 491 50 50 ASP HB2 H 2.623 0.030 1 492 50 50 ASP HB3 H 2.623 0.030 1 493 50 50 ASP C C 174.633 0.300 1 494 50 50 ASP CA C 53.493 0.300 1 495 50 50 ASP CB C 38.430 0.300 1 496 50 50 ASP N N 115.125 0.300 1 497 51 51 GLY H H 8.725 0.030 1 498 51 51 GLY HA2 H 3.760 0.030 2 499 51 51 GLY HA3 H 3.608 0.030 2 500 51 51 GLY C C 171.608 0.300 1 501 51 51 GLY CA C 43.169 0.300 1 502 51 51 GLY N N 106.233 0.300 1 503 52 52 TRP H H 8.117 0.030 1 504 52 52 TRP HA H 4.588 0.030 1 505 52 52 TRP HB2 H 2.838 0.030 1 506 52 52 TRP HB3 H 2.838 0.030 1 507 52 52 TRP HD1 H 7.114 0.030 1 508 52 52 TRP HE1 H 9.818 0.030 1 509 52 52 TRP HE3 H 7.080 0.030 1 510 52 52 TRP HH2 H 7.156 0.030 1 511 52 52 TRP HZ2 H 7.284 0.030 1 512 52 52 TRP HZ3 H 6.426 0.030 1 513 52 52 TRP C C 170.992 0.300 1 514 52 52 TRP CA C 54.939 0.300 1 515 52 52 TRP CB C 28.800 0.300 1 516 52 52 TRP CD1 C 124.447 0.300 1 517 52 52 TRP CE3 C 117.861 0.300 1 518 52 52 TRP CH2 C 122.814 0.300 1 519 52 52 TRP CZ2 C 112.001 0.300 1 520 52 52 TRP CZ3 C 117.869 0.300 1 521 52 52 TRP N N 123.888 0.300 1 522 52 52 TRP NE1 N 128.369 0.300 1 523 53 53 TRP H H 7.971 0.030 1 524 53 53 TRP HA H 5.107 0.030 1 525 53 53 TRP HB2 H 2.765 0.030 2 526 53 53 TRP HB3 H 1.898 0.030 2 527 53 53 TRP HD1 H 7.437 0.030 1 528 53 53 TRP HE1 H 9.642 0.030 1 529 53 53 TRP HE3 H 7.286 0.030 1 530 53 53 TRP HH2 H 7.034 0.030 1 531 53 53 TRP HZ2 H 7.341 0.030 1 532 53 53 TRP HZ3 H 6.651 0.030 1 533 53 53 TRP C C 170.831 0.300 1 534 53 53 TRP CA C 49.809 0.300 1 535 53 53 TRP CB C 31.848 0.300 1 536 53 53 TRP CD1 C 121.664 0.300 1 537 53 53 TRP CE3 C 118.099 0.300 1 538 53 53 TRP CH2 C 122.303 0.300 1 539 53 53 TRP CZ2 C 112.417 0.300 1 540 53 53 TRP CZ3 C 118.726 0.300 1 541 53 53 TRP N N 122.425 0.300 1 542 53 53 TRP NE1 N 127.435 0.300 1 543 54 54 ARG H H 8.453 0.030 1 544 54 54 ARG HA H 5.385 0.030 1 545 54 54 ARG HB2 H 1.544 0.030 2 546 54 54 ARG HB3 H 1.465 0.030 2 547 54 54 ARG HD2 H 2.941 0.030 1 548 54 54 ARG HD3 H 2.941 0.030 1 549 54 54 ARG HE H 6.916 0.030 1 550 54 54 ARG HG2 H 1.312 0.030 2 551 54 54 ARG HG3 H 1.247 0.030 2 552 54 54 ARG C C 173.375 0.300 1 553 54 54 ARG CA C 51.959 0.300 1 554 54 54 ARG CB C 32.485 0.300 1 555 54 54 ARG CD C 41.414 0.300 1 556 54 54 ARG CG C 25.791 0.300 1 557 54 54 ARG N N 115.964 0.300 1 558 54 54 ARG NE N 83.579 0.300 1 559 55 55 GLY H H 8.719 0.030 1 560 55 55 GLY HA2 H 4.439 0.030 2 561 55 55 GLY HA3 H 3.818 0.030 2 562 55 55 GLY C C 167.507 0.300 1 563 55 55 GLY CA C 43.710 0.300 1 564 55 55 GLY N N 107.956 0.300 1 565 56 56 VAL H H 8.906 0.030 1 566 56 56 VAL HA H 5.215 0.030 1 567 56 56 VAL HB H 1.887 0.030 1 568 56 56 VAL HG1 H 0.812 0.030 1 569 56 56 VAL HG2 H 0.660 0.030 1 570 56 56 VAL C C 173.343 0.300 1 571 56 56 VAL CA C 58.164 0.300 1 572 56 56 VAL CB C 30.837 0.300 1 573 56 56 VAL CG1 C 20.085 0.300 2 574 56 56 VAL CG2 C 18.602 0.300 2 575 56 56 VAL N N 118.849 0.300 1 576 57 57 CYS H H 9.175 0.030 1 577 57 57 CYS HA H 4.713 0.030 1 578 57 57 CYS HB2 H 2.748 0.030 2 579 57 57 CYS HB3 H 2.499 0.030 2 580 57 57 CYS C C 173.209 0.300 1 581 57 57 CYS CA C 56.807 0.300 1 582 57 57 CYS CB C 28.417 0.300 1 583 57 57 CYS N N 125.120 0.300 1 584 58 58 LYS H H 9.810 0.030 1 585 58 58 LYS HA H 3.879 0.030 1 586 58 58 LYS HB2 H 1.901 0.030 1 587 58 58 LYS HB3 H 1.901 0.030 1 588 58 58 LYS HD2 H 1.695 0.030 1 589 58 58 LYS HD3 H 1.695 0.030 1 590 58 58 LYS HE2 H 2.959 0.030 2 591 58 58 LYS HE3 H 2.911 0.030 2 592 58 58 LYS HG2 H 1.819 0.030 2 593 58 58 LYS HG3 H 1.442 0.030 2 594 58 58 LYS C C 174.385 0.300 1 595 58 58 LYS CA C 55.767 0.300 1 596 58 58 LYS CB C 27.088 0.300 1 597 58 58 LYS CD C 27.125 0.300 1 598 58 58 LYS CE C 39.782 0.300 1 599 58 58 LYS CG C 23.381 0.300 1 600 58 58 LYS N N 130.846 0.300 1 601 59 59 GLY H H 8.519 0.030 1 602 59 59 GLY HA2 H 4.065 0.030 2 603 59 59 GLY HA3 H 3.503 0.030 2 604 59 59 GLY C C 171.288 0.300 1 605 59 59 GLY CA C 43.111 0.300 1 606 59 59 GLY N N 103.055 0.300 1 607 60 60 ARG H H 7.699 0.030 1 608 60 60 ARG HA H 4.683 0.030 1 609 60 60 ARG HB2 H 1.933 0.030 2 610 60 60 ARG HB3 H 1.837 0.030 2 611 60 60 ARG HD2 H 3.306 0.030 2 612 60 60 ARG HD3 H 3.262 0.030 2 613 60 60 ARG HG2 H 1.746 0.030 2 614 60 60 ARG HG3 H 1.590 0.030 2 615 60 60 ARG C C 170.656 0.300 1 616 60 60 ARG CA C 52.242 0.300 1 617 60 60 ARG CB C 29.959 0.300 1 618 60 60 ARG CD C 40.903 0.300 1 619 60 60 ARG CG C 25.195 0.300 1 620 60 60 ARG N N 120.711 0.300 1 621 61 61 TYR H H 8.416 0.030 1 622 61 61 TYR HA H 5.594 0.030 1 623 61 61 TYR HB2 H 2.884 0.030 2 624 61 61 TYR HB3 H 2.743 0.030 2 625 61 61 TYR HD1 H 6.941 0.030 1 626 61 61 TYR HD2 H 6.941 0.030 1 627 61 61 TYR HE1 H 6.692 0.030 1 628 61 61 TYR HE2 H 6.692 0.030 1 629 61 61 TYR C C 173.399 0.300 1 630 61 61 TYR CA C 52.528 0.300 1 631 61 61 TYR CB C 39.202 0.300 1 632 61 61 TYR CD1 C 131.047 0.300 1 633 61 61 TYR CD2 C 131.047 0.300 1 634 61 61 TYR CE1 C 115.445 0.300 1 635 61 61 TYR CE2 C 115.445 0.300 1 636 61 61 TYR N N 122.877 0.300 1 637 62 62 GLY H H 8.485 0.030 1 638 62 62 GLY HA2 H 3.966 0.030 2 639 62 62 GLY HA3 H 3.592 0.030 2 640 62 62 GLY C C 168.498 0.300 1 641 62 62 GLY CA C 43.217 0.300 1 642 62 62 GLY N N 113.300 0.300 1 643 63 63 LEU H H 8.800 0.030 1 644 63 63 LEU HA H 5.323 0.030 1 645 63 63 LEU HB2 H 1.643 0.030 2 646 63 63 LEU HB3 H 1.567 0.030 2 647 63 63 LEU HD1 H 0.624 0.030 1 648 63 63 LEU HD2 H 0.686 0.030 1 649 63 63 LEU HG H 1.553 0.030 1 650 63 63 LEU C C 174.709 0.300 1 651 63 63 LEU CA C 52.788 0.300 1 652 63 63 LEU CB C 43.912 0.300 1 653 63 63 LEU CD1 C 23.409 0.300 2 654 63 63 LEU CD2 C 22.026 0.300 2 655 63 63 LEU CG C 25.694 0.300 1 656 63 63 LEU N N 120.081 0.300 1 657 64 64 PHE H H 8.767 0.030 1 658 64 64 PHE HA H 4.657 0.030 1 659 64 64 PHE HB2 H 3.150 0.030 2 660 64 64 PHE HB3 H 2.519 0.030 2 661 64 64 PHE HD1 H 6.778 0.030 1 662 64 64 PHE HD2 H 6.778 0.030 1 663 64 64 PHE HE1 H 7.154 0.030 1 664 64 64 PHE HE2 H 7.154 0.030 1 665 64 64 PHE HZ H 7.085 0.030 1 666 64 64 PHE C C 168.248 0.300 1 667 64 64 PHE CA C 53.440 0.300 1 668 64 64 PHE CB C 36.632 0.300 1 669 64 64 PHE CD1 C 131.839 0.300 1 670 64 64 PHE CD2 C 131.839 0.300 1 671 64 64 PHE CE1 C 131.816 0.300 1 672 64 64 PHE CE2 C 131.816 0.300 1 673 64 64 PHE CZ C 126.480 0.300 1 674 64 64 PHE N N 112.602 0.300 1 675 65 65 PRO HA H 3.310 0.030 1 676 65 65 PRO HB2 H 1.191 0.030 2 677 65 65 PRO HB3 H 0.841 0.030 2 678 65 65 PRO HD2 H 2.205 0.030 2 679 65 65 PRO HD3 H 2.138 0.030 2 680 65 65 PRO HG2 H 0.604 0.030 2 681 65 65 PRO HG3 H 0.338 0.030 2 682 65 65 PRO C C 175.332 0.300 1 683 65 65 PRO CA C 58.764 0.300 1 684 65 65 PRO CB C 27.966 0.300 1 685 65 65 PRO CD C 47.120 0.300 1 686 65 65 PRO CG C 25.276 0.300 1 687 66 66 ALA H H 7.176 0.030 1 688 66 66 ALA HA H 2.544 0.030 1 689 66 66 ALA HB H -0.570 0.030 1 690 66 66 ALA C C 175.538 0.300 1 691 66 66 ALA CA C 52.312 0.300 1 692 66 66 ALA CB C 13.749 0.300 1 693 66 66 ALA N N 127.505 0.300 1 694 67 67 ASN H H 7.927 0.030 1 695 67 67 ASN HA H 4.373 0.030 1 696 67 67 ASN HB2 H 2.832 0.030 2 697 67 67 ASN HB3 H 2.566 0.030 2 698 67 67 ASN HD21 H 7.404 0.030 2 699 67 67 ASN HD22 H 6.572 0.030 2 700 67 67 ASN C C 173.154 0.300 1 701 67 67 ASN CA C 51.153 0.300 1 702 67 67 ASN CB C 34.038 0.300 1 703 67 67 ASN N N 108.079 0.300 1 704 67 67 ASN ND2 N 111.317 0.300 1 705 68 68 TYR H H 7.732 0.030 1 706 68 68 TYR HA H 4.659 0.030 1 707 68 68 TYR HB2 H 3.574 0.030 2 708 68 68 TYR HB3 H 3.347 0.030 2 709 68 68 TYR HD1 H 7.036 0.030 1 710 68 68 TYR HD2 H 7.036 0.030 1 711 68 68 TYR HE1 H 6.935 0.030 1 712 68 68 TYR HE2 H 6.935 0.030 1 713 68 68 TYR C C 172.404 0.300 1 714 68 68 TYR CA C 55.908 0.300 1 715 68 68 TYR CB C 35.650 0.300 1 716 68 68 TYR CD1 C 129.659 0.300 1 717 68 68 TYR CD2 C 129.659 0.300 1 718 68 68 TYR CE1 C 116.144 0.300 1 719 68 68 TYR CE2 C 116.144 0.300 1 720 68 68 TYR N N 119.396 0.300 1 721 69 69 VAL H H 7.278 0.030 1 722 69 69 VAL HA H 5.021 0.030 1 723 69 69 VAL HB H 1.634 0.030 1 724 69 69 VAL HG1 H 0.225 0.030 1 725 69 69 VAL HG2 H 0.785 0.030 1 726 69 69 VAL C C 170.923 0.300 1 727 69 69 VAL CA C 55.820 0.300 1 728 69 69 VAL CB C 32.463 0.300 1 729 69 69 VAL CG1 C 19.344 0.300 2 730 69 69 VAL CG2 C 17.070 0.300 2 731 69 69 VAL N N 109.136 0.300 1 732 70 70 GLU H H 8.728 0.030 1 733 70 70 GLU HA H 4.695 0.030 1 734 70 70 GLU HB2 H 1.839 0.030 2 735 70 70 GLU HB3 H 1.744 0.030 2 736 70 70 GLU HG2 H 2.127 0.030 2 737 70 70 GLU HG3 H 2.075 0.030 2 738 70 70 GLU C C 173.760 0.300 1 739 70 70 GLU CA C 51.889 0.300 1 740 70 70 GLU CB C 31.153 0.300 1 741 70 70 GLU CG C 34.174 0.300 1 742 70 70 GLU N N 119.997 0.300 1 743 71 71 LEU H H 8.959 0.030 1 744 71 71 LEU HA H 4.245 0.030 1 745 71 71 LEU HB2 H 1.731 0.030 2 746 71 71 LEU HB3 H 1.429 0.030 2 747 71 71 LEU HD1 H 0.904 0.030 1 748 71 71 LEU HD2 H 0.781 0.030 1 749 71 71 LEU HG H 1.864 0.030 1 750 71 71 LEU C C 175.157 0.300 1 751 71 71 LEU CA C 54.022 0.300 1 752 71 71 LEU CB C 40.285 0.300 1 753 71 71 LEU CD1 C 23.325 0.300 2 754 71 71 LEU CD2 C 21.498 0.300 2 755 71 71 LEU CG C 24.946 0.300 1 756 71 71 LEU N N 127.356 0.300 1 757 72 72 ARG H H 8.374 0.030 1 758 72 72 ARG HA H 4.340 0.030 1 759 72 72 ARG HB2 H 1.634 0.030 1 760 72 72 ARG HB3 H 1.634 0.030 1 761 72 72 ARG HD2 H 2.981 0.030 1 762 72 72 ARG HD3 H 2.981 0.030 1 763 72 72 ARG HE H 7.148 0.030 1 764 72 72 ARG HG2 H 1.478 0.030 1 765 72 72 ARG HG3 H 1.478 0.030 1 766 72 72 ARG C C 173.738 0.300 1 767 72 72 ARG CA C 53.688 0.300 1 768 72 72 ARG CB C 28.695 0.300 1 769 72 72 ARG CD C 41.424 0.300 1 770 72 72 ARG CG C 24.942 0.300 1 771 72 72 ARG N N 122.244 0.300 1 772 72 72 ARG NE N 83.093 0.300 1 773 73 73 GLN H H 8.486 0.030 1 774 73 73 GLN HA H 4.343 0.030 1 775 73 73 GLN HB2 H 2.039 0.030 2 776 73 73 GLN HB3 H 1.899 0.030 2 777 73 73 GLN HE21 H 7.508 0.030 2 778 73 73 GLN HE22 H 6.786 0.030 2 779 73 73 GLN HG2 H 2.262 0.030 1 780 73 73 GLN HG3 H 2.262 0.030 1 781 73 73 GLN C C 173.358 0.300 1 782 73 73 GLN CA C 53.370 0.300 1 783 73 73 GLN CB C 27.361 0.300 1 784 73 73 GLN CG C 31.449 0.300 1 785 73 73 GLN N N 122.532 0.300 1 786 73 73 GLN NE2 N 112.231 0.300 1 787 74 74 SER H H 8.413 0.030 1 788 74 74 SER HA H 4.393 0.030 1 789 74 74 SER HB2 H 3.764 0.030 1 790 74 74 SER HB3 H 3.764 0.030 1 791 74 74 SER C C 172.094 0.300 1 792 74 74 SER CA C 55.996 0.300 1 793 74 74 SER CB C 61.649 0.300 1 794 74 74 SER N N 117.727 0.300 1 795 75 75 GLY H H 8.200 0.030 1 796 75 75 GLY HA2 H 4.031 0.030 2 797 75 75 GLY HA3 H 3.972 0.030 2 798 75 75 GLY C C 169.340 0.300 1 799 75 75 GLY CA C 42.265 0.300 1 800 75 75 GLY N N 110.297 0.300 1 801 76 76 PRO HA H 4.362 0.030 1 802 76 76 PRO HB2 H 2.179 0.030 2 803 76 76 PRO HB3 H 1.868 0.030 2 804 76 76 PRO HD2 H 3.512 0.030 2 805 76 76 PRO HD3 H 3.487 0.030 2 806 76 76 PRO HG2 H 1.900 0.030 1 807 76 76 PRO HG3 H 1.900 0.030 1 808 76 76 PRO C C 175.016 0.300 1 809 76 76 PRO CA C 60.808 0.300 1 810 76 76 PRO CB C 29.839 0.300 1 811 76 76 PRO CD C 47.411 0.300 1 812 76 76 PRO CG C 24.796 0.300 1 813 77 77 SER H H 8.443 0.030 1 814 77 77 SER C C 172.326 0.300 1 815 77 77 SER CA C 55.943 0.300 1 816 77 77 SER CB C 61.775 0.300 1 817 77 77 SER N N 116.076 0.300 1 818 79 79 GLY HA2 H 3.979 0.030 2 819 79 79 GLY HA3 H 3.654 0.030 2 820 79 79 GLY CA C 41.947 0.300 1 stop_ save_