data_16219 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SH3 domain of PTK6 ; _BMRB_accession_number 16219 _BMRB_flat_file_name bmr16219.str _Entry_type original _Submission_date 2009-03-18 _Accession_date 2009-03-18 _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 Lee Weontae . . 2 Ko Sunggeon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 374 "13C chemical shifts" 256 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-13 update BMRB 'edit assembly name' 2009-11-13 original author 'complete entry citation' 2009-10-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of the auto-inhibition mechanism of nonreceptor tyrosine kinase PTK6.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19401189 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ko Sunggeon . . 2 Ahn Kyo-Eun . . 3 Lee Young-Min . . 4 Ahn Hee-Chul . . 5 Lee Weontae . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 384 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 236 _Page_last 242 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PTK6-SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SH_domain $SH_domain 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_SH_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH_domain _Molecular_mass 8334.291 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MVSRDQAHLGPKYVGLWDFK SRTDEELSFRAGDVFHVARK EEQWWWATLLDEAGGAVAQG YVPHNYLAERET ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 SER 4 ARG 5 ASP 6 GLN 7 ALA 8 HIS 9 LEU 10 GLY 11 PRO 12 LYS 13 TYR 14 VAL 15 GLY 16 LEU 17 TRP 18 ASP 19 PHE 20 LYS 21 SER 22 ARG 23 THR 24 ASP 25 GLU 26 GLU 27 LEU 28 SER 29 PHE 30 ARG 31 ALA 32 GLY 33 ASP 34 VAL 35 PHE 36 HIS 37 VAL 38 ALA 39 ARG 40 LYS 41 GLU 42 GLU 43 GLN 44 TRP 45 TRP 46 TRP 47 ALA 48 THR 49 LEU 50 LEU 51 ASP 52 GLU 53 ALA 54 GLY 55 GLY 56 ALA 57 VAL 58 ALA 59 GLN 60 GLY 61 TYR 62 VAL 63 PRO 64 HIS 65 ASN 66 TYR 67 LEU 68 ALA 69 GLU 70 ARG 71 GLU 72 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2KGT "Solution Structure Of Sh3 Domain Of Ptk6" 100.00 72 100.00 100.00 8.91e-45 DBJ BAG37660 "unnamed protein product [Homo sapiens]" 100.00 451 100.00 100.00 5.15e-42 DBJ BAG63163 "unnamed protein product [Homo sapiens]" 100.00 134 100.00 100.00 1.10e-44 DBJ BAI45737 "PTK6 protein tyrosine kinase 6 [synthetic construct]" 100.00 451 100.00 100.00 5.15e-42 EMBL CAA55295 "tyrosine kinase [Homo sapiens]" 100.00 451 100.00 100.00 5.15e-42 GB AAC34935 "non-receptor type protein tyrosine kinase [Homo sapiens]" 100.00 451 100.00 100.00 5.15e-42 GB AAH35843 "PTK6 protein tyrosine kinase 6 [Homo sapiens]" 100.00 451 100.00 100.00 5.15e-42 GB EAW75262 "PTK6 protein tyrosine kinase 6, isoform CRA_a [Homo sapiens]" 100.00 521 100.00 100.00 1.17e-41 GB EAW75263 "PTK6 protein tyrosine kinase 6, isoform CRA_b [Homo sapiens]" 100.00 517 100.00 100.00 1.29e-41 GB EHH19516 "Protein-tyrosine kinase 6 [Macaca mulatta]" 100.00 451 97.22 100.00 1.06e-40 REF NP_001243287 "protein-tyrosine kinase 6 isoform 2 [Homo sapiens]" 100.00 134 100.00 100.00 2.76e-45 REF NP_005966 "protein-tyrosine kinase 6 isoform 1 [Homo sapiens]" 100.00 451 100.00 100.00 5.15e-42 REF XP_003280201 "PREDICTED: protein-tyrosine kinase 6 isoform X1 [Nomascus leucogenys]" 100.00 451 97.22 100.00 8.73e-41 REF XP_003809959 "PREDICTED: protein-tyrosine kinase 6 isoform X1 [Pan paniscus]" 100.00 451 98.61 98.61 5.85e-41 REF XP_003904548 "PREDICTED: protein-tyrosine kinase 6 isoform X1 [Papio anubis]" 100.00 451 97.22 100.00 1.07e-40 SP Q13882 "RecName: Full=Protein-tyrosine kinase 6; AltName: Full=Breast tumor kinase; AltName: Full=Tyrosine-protein kinase BRK" 100.00 451 100.00 100.00 5.15e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $SH_domain 'E. coli' 562 Eubacteria . Escherichia coli 'BL21 (DE3)' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SH_domain 'recombinant technology' . Escherichia coli . pGEX4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 15N-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH_domain 0.2 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 13C/15N-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH_domain 0.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2.5 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_PyMol _Saveframe_category software _Name PyMol _Version . loop_ _Vendor _Address _Electronic_address 'DeLano Scientific LLC.' . . stop_ loop_ _Task 'peak picking' 'structure analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'equipped with Cryo-probe' save_ save_Spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'equipped with Cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25mM HEPES, 100mM NaCl, pH 7.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA $SPARKY stop_ loop_ _Experiment_label '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SH_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 MET HA H 4.471 0.020 1 2 1 1 MET HB2 H 1.968 0.020 2 3 1 1 MET HB3 H 1.968 0.020 2 4 1 1 MET C C 176.126 0.400 1 5 1 1 MET CA C 55.645 0.400 1 6 1 1 MET CB C 33.329 0.400 1 7 2 2 VAL H H 8.283 0.020 1 8 2 2 VAL HA H 4.105 0.020 1 9 2 2 VAL HB H 1.992 0.020 1 10 2 2 VAL HG2 H 0.865 0.020 2 11 2 2 VAL C C 175.925 0.400 1 12 2 2 VAL CA C 62.307 0.400 1 13 2 2 VAL CB C 32.896 0.400 1 14 2 2 VAL CG2 C 20.841 0.400 1 15 2 2 VAL N N 122.223 0.400 1 16 3 3 SER H H 8.378 0.020 1 17 3 3 SER HA H 4.402 0.020 1 18 3 3 SER HB2 H 3.828 0.020 2 19 3 3 SER HB3 H 3.781 0.020 2 20 3 3 SER C C 176.116 0.400 1 21 3 3 SER CA C 58.195 0.400 1 22 3 3 SER CB C 63.907 0.400 1 23 3 3 SER N N 120.116 0.400 1 24 4 4 ARG H H 8.457 0.020 1 25 4 4 ARG HA H 4.280 0.020 1 26 4 4 ARG HB2 H 1.813 0.020 2 27 4 4 ARG HB3 H 1.720 0.020 2 28 4 4 ARG HD2 H 3.130 0.020 2 29 4 4 ARG HD3 H 3.130 0.020 2 30 4 4 ARG HG2 H 1.576 0.020 2 31 4 4 ARG HG3 H 1.576 0.020 2 32 4 4 ARG C C 176.153 0.400 1 33 4 4 ARG CA C 56.649 0.400 1 34 4 4 ARG CB C 30.812 0.400 1 35 4 4 ARG CG C 27.129 0.400 1 36 4 4 ARG N N 123.580 0.400 1 37 5 5 ASP H H 8.259 0.020 1 38 5 5 ASP HA H 4.502 0.020 1 39 5 5 ASP HB2 H 2.639 0.020 2 40 5 5 ASP HB3 H 2.557 0.020 2 41 5 5 ASP C C 176.280 0.400 1 42 5 5 ASP CA C 54.696 0.400 1 43 5 5 ASP CB C 41.152 0.400 1 44 5 5 ASP N N 120.583 0.400 1 45 6 6 GLN H H 8.151 0.020 1 46 6 6 GLN HA H 4.219 0.020 1 47 6 6 GLN HB2 H 2.053 0.020 2 48 6 6 GLN HB3 H 1.887 0.020 2 49 6 6 GLN HG2 H 2.274 0.020 2 50 6 6 GLN HG3 H 2.274 0.020 2 51 6 6 GLN C C 175.945 0.400 1 52 6 6 GLN CA C 55.989 0.400 1 53 6 6 GLN CB C 29.420 0.400 1 54 6 6 GLN CG C 33.939 0.400 1 55 6 6 GLN N N 120.218 0.400 1 56 7 7 ALA H H 8.170 0.020 1 57 7 7 ALA HA H 4.123 0.020 1 58 7 7 ALA HB H 1.272 0.020 1 59 7 7 ALA C C 177.574 0.400 1 60 7 7 ALA CA C 53.165 0.400 1 61 7 7 ALA CB C 19.115 0.400 1 62 7 7 ALA N N 124.285 0.400 1 63 8 8 HIS H H 8.114 0.020 1 64 8 8 HIS HA H 4.454 0.020 1 65 8 8 HIS HB2 H 2.948 0.020 2 66 8 8 HIS HB3 H 2.948 0.020 2 67 8 8 HIS C C 175.313 0.400 1 68 8 8 HIS CA C 56.289 0.400 1 69 8 8 HIS CB C 30.279 0.400 1 70 8 8 HIS N N 117.607 0.400 1 71 9 9 LEU H H 7.948 0.020 1 72 9 9 LEU HA H 4.181 0.020 1 73 9 9 LEU HB2 H 1.450 0.020 2 74 9 9 LEU HB3 H 1.245 0.020 2 75 9 9 LEU HD1 H 0.744 0.020 2 76 9 9 LEU HD2 H 0.687 0.020 2 77 9 9 LEU HG H 1.307 0.020 1 78 9 9 LEU C C 177.352 0.400 1 79 9 9 LEU CA C 55.214 0.400 1 80 9 9 LEU CB C 42.290 0.400 1 81 9 9 LEU CD1 C 25.380 0.400 1 82 9 9 LEU CD2 C 22.979 0.400 1 83 9 9 LEU CG C 26.829 0.400 1 84 9 9 LEU N N 122.544 0.400 1 85 10 10 GLY H H 8.006 0.020 1 86 10 10 GLY HA2 H 3.916 0.020 2 87 10 10 GLY HA3 H 3.916 0.020 2 88 10 10 GLY CA C 44.785 0.400 1 89 10 10 GLY N N 108.774 0.400 1 90 11 11 PRO HA H 4.446 0.020 1 91 11 11 PRO HB2 H 2.137 0.020 2 92 11 11 PRO HB3 H 1.656 0.020 2 93 11 11 PRO HD2 H 3.673 0.020 2 94 11 11 PRO HD3 H 3.588 0.020 2 95 11 11 PRO HG2 H 1.904 0.020 2 96 11 11 PRO HG3 H 1.904 0.020 2 97 11 11 PRO C C 176.463 0.400 1 98 11 11 PRO CA C 62.906 0.400 1 99 11 11 PRO CB C 32.567 0.400 1 100 11 11 PRO CD C 50.066 0.400 1 101 11 11 PRO CG C 27.240 0.400 1 102 12 12 LYS H H 8.349 0.020 1 103 12 12 LYS HA H 4.932 0.020 1 104 12 12 LYS HB2 H 1.630 0.020 2 105 12 12 LYS HB3 H 1.630 0.020 2 106 12 12 LYS HD2 H 1.520 0.020 2 107 12 12 LYS HD3 H 1.520 0.020 2 108 12 12 LYS HE2 H 2.861 0.020 2 109 12 12 LYS HE3 H 2.809 0.020 2 110 12 12 LYS HG2 H 1.506 0.020 2 111 12 12 LYS HG3 H 1.163 0.020 2 112 12 12 LYS C C 175.453 0.400 1 113 12 12 LYS CA C 55.629 0.400 1 114 12 12 LYS CB C 34.580 0.400 1 115 12 12 LYS CD C 29.390 0.400 1 116 12 12 LYS CG C 26.133 0.400 1 117 12 12 LYS N N 120.175 0.400 1 118 13 13 TYR H H 8.796 0.020 1 119 13 13 TYR HA H 5.126 0.020 1 120 13 13 TYR HB2 H 2.642 0.020 2 121 13 13 TYR HB3 H 2.539 0.020 2 122 13 13 TYR HD1 H 6.865 0.020 1 123 13 13 TYR HD2 H 6.865 0.020 1 124 13 13 TYR C C 174.384 0.400 1 125 13 13 TYR CA C 56.546 0.400 1 126 13 13 TYR CB C 43.660 0.400 1 127 13 13 TYR N N 119.405 0.400 1 128 14 14 VAL H H 9.447 0.020 1 129 14 14 VAL HA H 5.580 0.020 1 130 14 14 VAL HB H 1.752 0.020 1 131 14 14 VAL HG1 H 0.884 0.020 2 132 14 14 VAL HG2 H 0.836 0.020 2 133 14 14 VAL C C 175.741 0.400 1 134 14 14 VAL CA C 58.471 0.400 1 135 14 14 VAL CB C 35.929 0.400 1 136 14 14 VAL CG1 C 21.210 0.400 1 137 14 14 VAL CG2 C 20.380 0.400 1 138 14 14 VAL N N 118.026 0.400 1 139 15 15 GLY H H 9.614 0.020 1 140 15 15 GLY HA2 H 4.562 0.020 2 141 15 15 GLY HA3 H 3.522 0.020 2 142 15 15 GLY C C 175.875 0.400 1 143 15 15 GLY CA C 45.801 0.400 1 144 15 15 GLY N N 110.727 0.400 1 145 16 16 LEU H H 9.611 0.020 1 146 16 16 LEU HA H 3.744 0.020 1 147 16 16 LEU HB2 H 0.466 0.020 2 148 16 16 LEU HB3 H -0.369 0.020 2 149 16 16 LEU HD1 H 0.405 0.020 2 150 16 16 LEU HD2 H 0.277 0.020 2 151 16 16 LEU HG H 1.117 0.020 1 152 16 16 LEU C C 175.714 0.400 1 153 16 16 LEU CA C 56.739 0.400 1 154 16 16 LEU CB C 42.419 0.400 1 155 16 16 LEU CD1 C 21.901 0.400 1 156 16 16 LEU CD2 C 24.899 0.400 1 157 16 16 LEU CG C 26.250 0.400 1 158 16 16 LEU N N 128.623 0.400 1 159 17 17 TRP H H 6.932 0.020 1 160 17 17 TRP HA H 4.833 0.020 1 161 17 17 TRP HB2 H 3.303 0.020 2 162 17 17 TRP HB3 H 2.654 0.020 2 163 17 17 TRP HD1 H 6.940 0.020 1 164 17 17 TRP HE1 H 9.855 0.020 1 165 17 17 TRP HZ2 H 7.239 0.020 1 166 17 17 TRP C C 172.884 0.400 1 167 17 17 TRP CA C 56.097 0.400 1 168 17 17 TRP CB C 32.854 0.400 1 169 17 17 TRP N N 112.889 0.400 1 170 17 17 TRP NE1 N 129.214 0.400 1 171 18 18 ASP H H 8.357 0.020 1 172 18 18 ASP HA H 4.517 0.020 1 173 18 18 ASP HB2 H 2.628 0.020 2 174 18 18 ASP HB3 H 2.546 0.020 2 175 18 18 ASP C C 175.638 0.400 1 176 18 18 ASP CA C 54.864 0.400 1 177 18 18 ASP CB C 41.411 0.400 1 178 18 18 ASP N N 117.500 0.400 1 179 19 19 PHE H H 8.237 0.020 1 180 19 19 PHE HA H 4.532 0.020 1 181 19 19 PHE HB2 H 2.371 0.020 2 182 19 19 PHE HB3 H 1.200 0.020 2 183 19 19 PHE HD1 H 7.228 0.020 1 184 19 19 PHE HD2 H 7.228 0.020 1 185 19 19 PHE C C 172.755 0.400 1 186 19 19 PHE CA C 57.813 0.400 1 187 19 19 PHE CB C 43.063 0.400 1 188 19 19 PHE N N 121.360 0.400 1 189 20 20 LYS H H 7.347 0.020 1 190 20 20 LYS HA H 4.292 0.020 1 191 20 20 LYS HB2 H 1.448 0.020 2 192 20 20 LYS HB3 H 1.348 0.020 2 193 20 20 LYS HD2 H 1.541 0.020 2 194 20 20 LYS HD3 H 1.541 0.020 2 195 20 20 LYS HE2 H 2.890 0.020 2 196 20 20 LYS HE3 H 2.890 0.020 2 197 20 20 LYS HG2 H 1.211 0.020 2 198 20 20 LYS HG3 H 1.211 0.020 2 199 20 20 LYS C C 173.882 0.400 1 200 20 20 LYS CA C 53.508 0.400 1 201 20 20 LYS CB C 33.505 0.400 1 202 20 20 LYS CD C 28.889 0.400 1 203 20 20 LYS CG C 24.470 0.400 1 204 20 20 LYS N N 128.506 0.400 1 205 21 21 SER H H 8.312 0.020 1 206 21 21 SER HA H 3.858 0.020 1 207 21 21 SER HB2 H 4.062 0.020 2 208 21 21 SER HB3 H 3.588 0.020 2 209 21 21 SER C C 175.044 0.400 1 210 21 21 SER CA C 58.206 0.400 1 211 21 21 SER CB C 64.322 0.400 1 212 21 21 SER N N 119.793 0.400 1 213 22 22 ARG H H 9.230 0.020 1 214 22 22 ARG HA H 4.411 0.020 1 215 22 22 ARG HB2 H 1.944 0.020 2 216 22 22 ARG HB3 H 1.944 0.020 2 217 22 22 ARG HD2 H 3.327 0.020 2 218 22 22 ARG HD3 H 3.245 0.020 2 219 22 22 ARG HG2 H 1.724 0.020 2 220 22 22 ARG HG3 H 1.634 0.020 2 221 22 22 ARG C C 176.795 0.400 1 222 22 22 ARG CA C 56.919 0.400 1 223 22 22 ARG CB C 30.805 0.400 1 224 22 22 ARG CD C 42.850 0.400 1 225 22 22 ARG CG C 27.443 0.400 1 226 22 22 ARG N N 121.294 0.400 1 227 23 23 THR H H 7.418 0.020 1 228 23 23 THR HA H 4.637 0.020 1 229 23 23 THR HB H 4.417 0.020 1 230 23 23 THR HG2 H 1.060 0.020 1 231 23 23 THR C C 175.147 0.400 1 232 23 23 THR CA C 59.465 0.400 1 233 23 23 THR CB C 71.600 0.400 1 234 23 23 THR CG2 C 21.081 0.400 1 235 23 23 THR N N 109.367 0.400 1 236 24 24 ASP H H 8.576 0.020 1 237 24 24 ASP HA H 4.432 0.020 1 238 24 24 ASP HB2 H 2.750 0.020 2 239 24 24 ASP HB3 H 2.660 0.020 2 240 24 24 ASP C C 176.749 0.400 1 241 24 24 ASP CA C 56.777 0.400 1 242 24 24 ASP CB C 40.787 0.400 1 243 24 24 ASP N N 119.017 0.400 1 244 25 25 GLU H H 8.096 0.020 1 245 25 25 GLU HA H 4.541 0.020 1 246 25 25 GLU HB2 H 2.405 0.020 2 247 25 25 GLU HB3 H 2.124 0.020 2 248 25 25 GLU HG2 H 2.352 0.020 2 249 25 25 GLU HG3 H 2.352 0.020 2 250 25 25 GLU C C 176.527 0.400 1 251 25 25 GLU CA C 57.262 0.400 1 252 25 25 GLU CB C 30.827 0.400 1 253 25 25 GLU CG C 37.329 0.400 1 254 25 25 GLU N N 115.637 0.400 1 255 26 26 GLU H H 7.302 0.020 1 256 26 26 GLU HA H 4.900 0.020 1 257 26 26 GLU HB2 H 2.155 0.020 2 258 26 26 GLU HB3 H 2.155 0.020 2 259 26 26 GLU HG2 H 2.077 0.020 2 260 26 26 GLU HG3 H 1.917 0.020 2 261 26 26 GLU C C 175.718 0.400 1 262 26 26 GLU CA C 55.275 0.400 1 263 26 26 GLU CB C 32.787 0.400 1 264 26 26 GLU CG C 36.404 0.400 1 265 26 26 GLU N N 119.305 0.400 1 266 27 27 LEU H H 8.560 0.020 1 267 27 27 LEU HA H 4.593 0.020 1 268 27 27 LEU HB2 H 1.611 0.020 2 269 27 27 LEU HB3 H 1.014 0.020 2 270 27 27 LEU HD1 H 0.777 0.020 2 271 27 27 LEU HD2 H 0.689 0.020 2 272 27 27 LEU HG H 1.473 0.020 1 273 27 27 LEU C C 175.324 0.400 1 274 27 27 LEU CA C 53.830 0.400 1 275 27 27 LEU CB C 44.801 0.400 1 276 27 27 LEU CD1 C 25.403 0.400 1 277 27 27 LEU CD2 C 25.711 0.400 1 278 27 27 LEU CG C 26.247 0.400 1 279 27 27 LEU N N 124.508 0.400 1 280 28 28 SER H H 7.971 0.020 1 281 28 28 SER HA H 4.915 0.020 1 282 28 28 SER HB2 H 4.017 0.020 2 283 28 28 SER HB3 H 3.784 0.020 2 284 28 28 SER C C 174.048 0.400 1 285 28 28 SER CA C 59.000 0.400 1 286 28 28 SER CB C 64.761 0.400 1 287 28 28 SER N N 116.900 0.400 1 288 29 29 PHE H H 8.869 0.020 1 289 29 29 PHE HA H 4.970 0.020 1 290 29 29 PHE HB2 H 3.821 0.020 2 291 29 29 PHE HB3 H 3.509 0.020 2 292 29 29 PHE HD1 H 7.401 0.020 1 293 29 29 PHE HD2 H 7.401 0.020 1 294 29 29 PHE C C 173.486 0.400 1 295 29 29 PHE CA C 57.139 0.400 1 296 29 29 PHE CB C 40.250 0.400 1 297 29 29 PHE N N 116.336 0.400 1 298 30 30 ARG H H 9.711 0.020 1 299 30 30 ARG HA H 4.968 0.020 1 300 30 30 ARG HB2 H 1.835 0.020 2 301 30 30 ARG HB3 H 1.685 0.020 2 302 30 30 ARG HD2 H 3.171 0.020 2 303 30 30 ARG HD3 H 3.171 0.020 2 304 30 30 ARG HG2 H 1.629 0.020 2 305 30 30 ARG HG3 H 1.629 0.020 2 306 30 30 ARG C C 176.308 0.400 1 307 30 30 ARG CA C 53.428 0.400 1 308 30 30 ARG CB C 33.234 0.400 1 309 30 30 ARG CD C 43.511 0.400 1 310 30 30 ARG CG C 27.080 0.400 1 311 30 30 ARG N N 121.131 0.400 1 312 31 31 ALA H H 8.994 0.020 1 313 31 31 ALA HA H 3.608 0.020 1 314 31 31 ALA HB H 1.154 0.020 1 315 31 31 ALA C C 179.081 0.400 1 316 31 31 ALA CA C 53.525 0.400 1 317 31 31 ALA CB C 17.969 0.400 1 318 31 31 ALA N N 123.802 0.400 1 319 32 32 GLY H H 9.086 0.020 1 320 32 32 GLY HA2 H 4.372 0.020 2 321 32 32 GLY HA3 H 3.376 0.020 2 322 32 32 GLY C C 174.571 0.400 1 323 32 32 GLY CA C 45.065 0.400 1 324 32 32 GLY N N 112.483 0.400 1 325 33 33 ASP H H 8.215 0.020 1 326 33 33 ASP HA H 4.505 0.020 1 327 33 33 ASP HB2 H 2.915 0.020 2 328 33 33 ASP HB3 H 2.132 0.020 2 329 33 33 ASP C C 173.730 0.400 1 330 33 33 ASP CA C 55.739 0.400 1 331 33 33 ASP CB C 41.690 0.400 1 332 33 33 ASP N N 123.029 0.400 1 333 34 34 VAL H H 8.429 0.020 1 334 34 34 VAL HA H 4.982 0.020 1 335 34 34 VAL HB H 1.733 0.020 1 336 34 34 VAL HG1 H 0.901 0.020 2 337 34 34 VAL HG2 H 0.854 0.020 2 338 34 34 VAL C C 173.952 0.400 1 339 34 34 VAL CA C 61.009 0.400 1 340 34 34 VAL CB C 33.893 0.400 1 341 34 34 VAL CG1 C 22.535 0.400 1 342 34 34 VAL CG2 C 22.033 0.400 1 343 34 34 VAL N N 118.780 0.400 1 344 35 35 PHE H H 8.828 0.020 1 345 35 35 PHE HA H 5.691 0.020 1 346 35 35 PHE HB2 H 2.823 0.020 2 347 35 35 PHE HB3 H 2.204 0.020 2 348 35 35 PHE HD1 H 6.564 0.020 1 349 35 35 PHE HD2 H 6.564 0.020 1 350 35 35 PHE C C 177.805 0.400 1 351 35 35 PHE CA C 56.384 0.400 1 352 35 35 PHE CB C 45.111 0.400 1 353 35 35 PHE N N 118.303 0.400 1 354 36 36 HIS H H 8.444 0.020 1 355 36 36 HIS HA H 5.251 0.020 1 356 36 36 HIS HB2 H 2.973 0.020 2 357 36 36 HIS HB3 H 2.827 0.020 2 358 36 36 HIS CA C 55.340 0.400 1 359 36 36 HIS CB C 33.510 0.400 1 360 36 36 HIS N N 116.611 0.400 1 361 37 37 VAL HA H 4.142 0.020 1 362 37 37 VAL HB H 1.478 0.020 1 363 37 37 VAL HG2 H 0.222 0.020 2 364 37 37 VAL C C 174.204 0.400 1 365 37 37 VAL CA C 62.656 0.400 1 366 37 37 VAL CB C 33.464 0.400 1 367 37 37 VAL CG2 C 21.731 0.400 1 368 38 38 ALA H H 8.667 0.020 1 369 38 38 ALA HA H 4.459 0.020 1 370 38 38 ALA HB H 1.542 0.020 1 371 38 38 ALA C C 177.720 0.400 1 372 38 38 ALA CA C 53.141 0.400 1 373 38 38 ALA CB C 21.641 0.400 1 374 38 38 ALA N N 129.810 0.400 1 375 39 39 ARG H H 7.576 0.020 1 376 39 39 ARG HA H 4.498 0.020 1 377 39 39 ARG HB2 H 1.848 0.020 2 378 39 39 ARG HB3 H 1.796 0.020 2 379 39 39 ARG HD2 H 3.167 0.020 2 380 39 39 ARG HD3 H 3.082 0.020 2 381 39 39 ARG HG2 H 1.494 0.020 2 382 39 39 ARG HG3 H 1.494 0.020 2 383 39 39 ARG C C 173.749 0.400 1 384 39 39 ARG CA C 55.760 0.400 1 385 39 39 ARG CB C 33.658 0.400 1 386 39 39 ARG CG C 27.927 0.400 1 387 39 39 ARG N N 114.694 0.400 1 388 40 40 LYS H H 8.695 0.020 1 389 40 40 LYS HA H 4.222 0.020 1 390 40 40 LYS HB2 H 1.363 0.020 2 391 40 40 LYS HB3 H 1.204 0.020 2 392 40 40 LYS HG2 H 1.033 0.020 2 393 40 40 LYS HG3 H 0.849 0.020 2 394 40 40 LYS C C 175.864 0.400 1 395 40 40 LYS CA C 56.228 0.400 1 396 40 40 LYS CB C 33.866 0.400 1 397 40 40 LYS N N 125.506 0.400 1 398 41 41 GLU H H 7.994 0.020 1 399 41 41 GLU HA H 4.692 0.020 1 400 41 41 GLU HB2 H 2.502 0.020 2 401 41 41 GLU HB3 H 2.378 0.020 2 402 41 41 GLU HG2 H 2.312 0.020 2 403 41 41 GLU HG3 H 2.312 0.020 2 404 41 41 GLU C C 175.547 0.400 1 405 41 41 GLU CA C 55.064 0.400 1 406 41 41 GLU CB C 29.741 0.400 1 407 41 41 GLU N N 124.757 0.400 1 408 42 42 GLU H H 8.417 0.020 1 409 42 42 GLU HA H 3.870 0.020 1 410 42 42 GLU HB2 H 2.109 0.020 2 411 42 42 GLU HB3 H 2.003 0.020 2 412 42 42 GLU HG2 H 2.281 0.020 2 413 42 42 GLU HG3 H 2.187 0.020 2 414 42 42 GLU C C 177.477 0.400 1 415 42 42 GLU CA C 60.219 0.400 1 416 42 42 GLU CB C 29.398 0.400 1 417 42 42 GLU CG C 36.696 0.400 1 418 42 42 GLU N N 118.968 0.400 1 419 43 43 GLN H H 8.601 0.020 1 420 43 43 GLN HA H 3.935 0.020 1 421 43 43 GLN HB2 H 1.736 0.020 2 422 43 43 GLN HB3 H 1.736 0.020 2 423 43 43 GLN HG2 H 1.933 0.020 2 424 43 43 GLN HG3 H 1.873 0.020 2 425 43 43 GLN C C 175.415 0.400 1 426 43 43 GLN CA C 56.157 0.400 1 427 43 43 GLN CB C 29.796 0.400 1 428 43 43 GLN CG C 34.166 0.400 1 429 43 43 GLN N N 114.879 0.400 1 430 44 44 TRP H H 7.517 0.020 1 431 44 44 TRP HA H 5.067 0.020 1 432 44 44 TRP HB2 H 3.126 0.020 2 433 44 44 TRP HB3 H 2.766 0.020 2 434 44 44 TRP HD1 H 7.082 0.020 1 435 44 44 TRP HE1 H 10.046 0.020 1 436 44 44 TRP HZ2 H 7.310 0.020 1 437 44 44 TRP C C 174.244 0.400 1 438 44 44 TRP CA C 55.395 0.400 1 439 44 44 TRP CB C 33.188 0.400 1 440 44 44 TRP N N 120.183 0.400 1 441 44 44 TRP NE1 N 129.303 0.400 1 442 45 45 TRP H H 9.655 0.020 1 443 45 45 TRP HA H 5.645 0.020 1 444 45 45 TRP HB2 H 2.923 0.020 2 445 45 45 TRP HB3 H 2.923 0.020 2 446 45 45 TRP HD1 H 6.695 0.020 1 447 45 45 TRP HE1 H 9.838 0.020 1 448 45 45 TRP HZ2 H 7.142 0.020 1 449 45 45 TRP C C 175.243 0.400 1 450 45 45 TRP CA C 53.327 0.400 1 451 45 45 TRP CB C 31.912 0.400 1 452 45 45 TRP N N 122.090 0.400 1 453 45 45 TRP NE1 N 128.595 0.400 1 454 46 46 TRP H H 9.299 0.020 1 455 46 46 TRP HA H 4.614 0.020 1 456 46 46 TRP HB2 H 3.164 0.020 2 457 46 46 TRP HB3 H 2.743 0.020 2 458 46 46 TRP HD1 H 7.175 0.020 1 459 46 46 TRP HE1 H 10.434 0.020 1 460 46 46 TRP HZ2 H 7.420 0.020 1 461 46 46 TRP C C 174.041 0.400 1 462 46 46 TRP CA C 57.473 0.400 1 463 46 46 TRP CB C 30.127 0.400 1 464 46 46 TRP N N 125.019 0.400 1 465 46 46 TRP NE1 N 129.697 0.400 1 466 47 47 ALA H H 8.684 0.020 1 467 47 47 ALA HA H 5.108 0.020 1 468 47 47 ALA HB H 1.098 0.020 1 469 47 47 ALA C C 174.187 0.400 1 470 47 47 ALA CA C 50.433 0.400 1 471 47 47 ALA CB C 25.170 0.400 1 472 47 47 ALA N N 132.958 0.400 1 473 48 48 THR H H 9.029 0.020 1 474 48 48 THR HA H 4.868 0.020 1 475 48 48 THR HB H 3.944 0.020 1 476 48 48 THR HG2 H 1.143 0.020 1 477 48 48 THR C C 173.899 0.400 1 478 48 48 THR CA C 61.076 0.400 1 479 48 48 THR CB C 71.048 0.400 1 480 48 48 THR CG2 C 22.250 0.400 1 481 48 48 THR N N 114.518 0.400 1 482 49 49 LEU H H 8.570 0.020 1 483 49 49 LEU HA H 4.001 0.020 1 484 49 49 LEU HB2 H 1.600 0.020 2 485 49 49 LEU HB3 H 1.333 0.020 2 486 49 49 LEU HD1 H 0.845 0.020 2 487 49 49 LEU HD2 H 0.578 0.020 2 488 49 49 LEU HG H 1.202 0.020 1 489 49 49 LEU C C 174.763 0.400 1 490 49 49 LEU CA C 55.058 0.400 1 491 49 49 LEU CB C 44.532 0.400 1 492 49 49 LEU CD1 C 26.262 0.400 1 493 49 49 LEU CD2 C 23.916 0.400 1 494 49 49 LEU CG C 27.622 0.400 1 495 49 49 LEU N N 129.588 0.400 1 496 50 50 LEU H H 8.366 0.020 1 497 50 50 LEU HA H 5.267 0.020 1 498 50 50 LEU HB2 H 1.458 0.020 2 499 50 50 LEU HB3 H 1.151 0.020 2 500 50 50 LEU HD1 H 0.427 0.020 2 501 50 50 LEU HD2 H 0.355 0.020 2 502 50 50 LEU HG H 1.513 0.020 1 503 50 50 LEU C C 178.082 0.400 1 504 50 50 LEU CA C 53.027 0.400 1 505 50 50 LEU CB C 44.231 0.400 1 506 50 50 LEU CD1 C 21.954 0.400 1 507 50 50 LEU CD2 C 24.926 0.400 1 508 50 50 LEU CG C 26.732 0.400 1 509 50 50 LEU N N 127.030 0.400 1 510 51 51 ASP H H 8.516 0.020 1 511 51 51 ASP HA H 4.655 0.020 1 512 51 51 ASP HB2 H 3.119 0.020 2 513 51 51 ASP HB3 H 2.413 0.020 2 514 51 51 ASP C C 178.703 0.400 1 515 51 51 ASP CA C 51.918 0.400 1 516 51 51 ASP CB C 41.182 0.400 1 517 51 51 ASP N N 120.283 0.400 1 518 52 52 GLU H H 8.656 0.020 1 519 52 52 GLU HA H 3.988 0.020 1 520 52 52 GLU HB2 H 2.002 0.020 2 521 52 52 GLU HB3 H 2.002 0.020 2 522 52 52 GLU HG2 H 2.261 0.020 2 523 52 52 GLU HG3 H 2.261 0.020 2 524 52 52 GLU C C 176.831 0.400 1 525 52 52 GLU CA C 59.035 0.400 1 526 52 52 GLU CB C 29.179 0.400 1 527 52 52 GLU CG C 36.310 0.400 1 528 52 52 GLU N N 117.843 0.400 1 529 53 53 ALA H H 8.073 0.020 1 530 53 53 ALA HA H 4.444 0.020 1 531 53 53 ALA HB H 1.362 0.020 1 532 53 53 ALA C C 177.944 0.400 1 533 53 53 ALA CA C 51.554 0.400 1 534 53 53 ALA CB C 19.262 0.400 1 535 53 53 ALA N N 121.901 0.400 1 536 54 54 GLY H H 8.075 0.020 1 537 54 54 GLY HA2 H 4.189 0.020 2 538 54 54 GLY HA3 H 3.419 0.020 2 539 54 54 GLY C C 174.074 0.400 1 540 54 54 GLY CA C 45.594 0.400 1 541 54 54 GLY N N 108.577 0.400 1 542 55 55 GLY H H 9.060 0.020 1 543 55 55 GLY HA2 H 4.089 0.020 2 544 55 55 GLY HA3 H 3.555 0.020 2 545 55 55 GLY C C 172.508 0.400 1 546 55 55 GLY CA C 44.100 0.400 1 547 55 55 GLY N N 111.714 0.400 1 548 56 56 ALA H H 8.227 0.020 1 549 56 56 ALA HA H 4.240 0.020 1 550 56 56 ALA HB H 1.205 0.020 1 551 56 56 ALA C C 178.513 0.400 1 552 56 56 ALA CA C 52.635 0.400 1 553 56 56 ALA CB C 19.819 0.400 1 554 56 56 ALA N N 122.606 0.400 1 555 57 57 VAL H H 9.258 0.020 1 556 57 57 VAL HA H 4.031 0.020 1 557 57 57 VAL HB H 1.739 0.020 1 558 57 57 VAL HG1 H 0.873 0.020 2 559 57 57 VAL HG2 H 0.820 0.020 2 560 57 57 VAL C C 175.906 0.400 1 561 57 57 VAL CA C 63.824 0.400 1 562 57 57 VAL CB C 33.883 0.400 1 563 57 57 VAL CG2 C 21.559 0.400 1 564 57 57 VAL N N 123.205 0.400 1 565 58 58 ALA H H 7.457 0.020 1 566 58 58 ALA HA H 4.505 0.020 1 567 58 58 ALA HB H 1.406 0.020 1 568 58 58 ALA C C 174.547 0.400 1 569 58 58 ALA CA C 51.800 0.400 1 570 58 58 ALA CB C 22.625 0.400 1 571 58 58 ALA N N 118.971 0.400 1 572 59 59 GLN H H 8.407 0.020 1 573 59 59 GLN HA H 5.513 0.020 1 574 59 59 GLN HB2 H 1.792 0.020 2 575 59 59 GLN HB3 H 1.727 0.020 2 576 59 59 GLN HG2 H 2.364 0.020 2 577 59 59 GLN HG3 H 2.182 0.020 2 578 59 59 GLN C C 174.511 0.400 1 579 59 59 GLN CA C 53.932 0.400 1 580 59 59 GLN CB C 33.055 0.400 1 581 59 59 GLN CG C 33.860 0.400 1 582 59 59 GLN N N 116.341 0.400 1 583 60 60 GLY H H 7.919 0.020 1 584 60 60 GLY HA2 H 3.461 0.020 2 585 60 60 GLY HA3 H 2.311 0.020 2 586 60 60 GLY C C 170.541 0.400 1 587 60 60 GLY CA C 44.802 0.400 1 588 60 60 GLY N N 109.007 0.400 1 589 61 61 TYR H H 8.590 0.020 1 590 61 61 TYR HA H 5.500 0.020 1 591 61 61 TYR HB2 H 2.983 0.020 2 592 61 61 TYR HB3 H 2.442 0.020 2 593 61 61 TYR HD1 H 7.061 0.020 1 594 61 61 TYR HD2 H 7.061 0.020 1 595 61 61 TYR C C 176.777 0.400 1 596 61 61 TYR CA C 59.244 0.400 1 597 61 61 TYR CB C 40.500 0.400 1 598 61 61 TYR N N 117.701 0.400 1 599 62 62 VAL H H 9.389 0.020 1 600 62 62 VAL HA H 4.929 0.020 1 601 62 62 VAL HB H 1.656 0.020 1 602 62 62 VAL HG1 H 0.731 0.020 2 603 62 62 VAL HG2 H 0.357 0.020 2 604 62 62 VAL CA C 57.064 0.400 1 605 62 62 VAL CB C 32.882 0.400 1 606 62 62 VAL CG1 C 23.567 0.400 1 607 62 62 VAL CG2 C 19.455 0.400 1 608 62 62 VAL N N 112.334 0.400 1 609 63 63 PRO HA H 3.628 0.020 1 610 63 63 PRO HB2 H 1.490 0.020 2 611 63 63 PRO HB3 H 1.210 0.020 2 612 63 63 PRO C C 179.054 0.400 1 613 63 63 PRO CA C 62.533 0.400 1 614 63 63 PRO CB C 31.391 0.400 1 615 64 64 HIS H H 7.304 0.020 1 616 64 64 HIS HA H 2.322 0.020 1 617 64 64 HIS HB2 H 2.237 0.020 2 618 64 64 HIS HB3 H 1.739 0.020 2 619 64 64 HIS C C 173.824 0.400 1 620 64 64 HIS CA C 58.121 0.400 1 621 64 64 HIS N N 120.798 0.400 1 622 65 65 ASN H H 7.288 0.020 1 623 65 65 ASN HA H 4.208 0.020 1 624 65 65 ASN HB2 H 2.804 0.020 2 625 65 65 ASN HB3 H 1.719 0.020 2 626 65 65 ASN C C 174.877 0.400 1 627 65 65 ASN CA C 52.201 0.400 1 628 65 65 ASN CB C 36.267 0.400 1 629 65 65 ASN N N 112.894 0.400 1 630 66 66 TYR H H 7.268 0.020 1 631 66 66 TYR HA H 4.621 0.020 1 632 66 66 TYR HB2 H 3.379 0.020 2 633 66 66 TYR HB3 H 2.905 0.020 2 634 66 66 TYR HD1 H 6.827 0.020 1 635 66 66 TYR HD2 H 6.827 0.020 1 636 66 66 TYR C C 173.380 0.400 1 637 66 66 TYR CA C 58.816 0.400 1 638 66 66 TYR CB C 39.495 0.400 1 639 66 66 TYR N N 119.366 0.400 1 640 67 67 LEU H H 7.150 0.020 1 641 67 67 LEU HA H 5.085 0.020 1 642 67 67 LEU HB2 H 1.348 0.020 2 643 67 67 LEU HB3 H 1.181 0.020 2 644 67 67 LEU HD1 H -0.112 0.020 2 645 67 67 LEU HD2 H -0.199 0.020 2 646 67 67 LEU HG H 0.963 0.020 1 647 67 67 LEU C C 175.944 0.400 1 648 67 67 LEU CA C 54.125 0.400 1 649 67 67 LEU CB C 45.153 0.400 1 650 67 67 LEU CD1 C 22.928 0.400 1 651 67 67 LEU CD2 C 25.025 0.400 1 652 67 67 LEU CG C 29.947 0.400 1 653 67 67 LEU N N 121.663 0.400 1 654 68 68 ALA H H 8.732 0.020 1 655 68 68 ALA HA H 4.804 0.020 1 656 68 68 ALA HB H 1.278 0.020 1 657 68 68 ALA C C 176.486 0.400 1 658 68 68 ALA CA C 50.405 0.400 1 659 68 68 ALA CB C 22.790 0.400 1 660 68 68 ALA N N 121.777 0.400 1 661 69 69 GLU H H 8.942 0.020 1 662 69 69 GLU HA H 3.569 0.020 1 663 69 69 GLU HB2 H 1.743 0.020 2 664 69 69 GLU HB3 H 1.743 0.020 2 665 69 69 GLU HG2 H 1.831 0.020 2 666 69 69 GLU HG3 H 1.831 0.020 2 667 69 69 GLU C C 176.376 0.400 1 668 69 69 GLU CA C 57.676 0.400 1 669 69 69 GLU CB C 30.127 0.400 1 670 69 69 GLU CG C 36.890 0.400 1 671 69 69 GLU N N 124.121 0.400 1 672 70 70 ARG H H 8.497 0.020 1 673 70 70 ARG HA H 4.250 0.020 1 674 70 70 ARG HB2 H 1.691 0.020 2 675 70 70 ARG HB3 H 1.416 0.020 2 676 70 70 ARG HD2 H 3.004 0.020 2 677 70 70 ARG HD3 H 3.004 0.020 2 678 70 70 ARG HG2 H 1.529 0.020 2 679 70 70 ARG HG3 H 1.529 0.020 2 680 70 70 ARG C C 175.555 0.400 1 681 70 70 ARG CA C 55.904 0.400 1 682 70 70 ARG CB C 31.793 0.400 1 683 70 70 ARG CG C 27.273 0.400 1 684 70 70 ARG N N 126.081 0.400 1 685 71 71 GLU H H 8.639 0.020 1 686 71 71 GLU HA H 4.255 0.020 1 687 71 71 GLU HB2 H 2.032 0.020 2 688 71 71 GLU HB3 H 1.899 0.020 2 689 71 71 GLU HG2 H 2.228 0.020 2 690 71 71 GLU HG3 H 2.181 0.020 2 691 71 71 GLU C C 175.757 0.400 1 692 71 71 GLU CA C 57.136 0.400 1 693 71 71 GLU CB C 30.593 0.400 1 694 71 71 GLU CG C 36.540 0.400 1 695 71 71 GLU N N 124.727 0.400 1 696 72 72 THR H H 7.726 0.020 1 697 72 72 THR HA H 4.053 0.020 1 698 72 72 THR HB H 4.053 0.020 1 699 72 72 THR HG2 H 0.873 0.020 1 700 72 72 THR CA C 63.246 0.400 1 701 72 72 THR CB C 70.798 0.400 1 702 72 72 THR N N 119.877 0.400 1 stop_ save_