data_19014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the putative Ras interaction domain of AFD-1, isoform a from Caenorhabditis elegans ; _BMRB_accession_number 19014 _BMRB_flat_file_name bmr19014.str _Entry_type original _Submission_date 2013-02-07 _Accession_date 2013-02-07 _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 Harris R. . . 2 Hillerich B. . . 3 Ahmed M. . . 4 Bonanno J. B. . 5 Chamala S. . . 6 Evans B. . . 7 Lafleur J. . . 8 Hammonds J. . . 9 Washington E. . . 10 Stead M. . . 11 Love J. . . 12 Attonito J. . . 13 Seidel R. D. . 14 Liddington R. C. . 15 Weis W. I. . 16 Nelson W. J. . 17 Girvin M. E. . 18 Almo S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 639 "13C chemical shifts" 478 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-04 original author . stop_ _Original_release_date 2013-03-04 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the putative Ras interaction domain of AFD-1, isoform a from Caenorhabditis elegans' _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 Harris R. . . 2 Hillerich B. . . 3 Ahmed M. . . 4 Bonanno J. B. . 5 Chamala S. . . 6 Evans B. . . 7 Lafleur J. . . 8 Hammonds J. . . 9 Washington E. . . 10 Stead M. . . 11 Love J. . . 12 Attonito J. . . 13 Seidel R. D. . 14 Chook Y. M. . 15 Rout M. P. . 16 Liddington R. C. . 17 Weis W. I. . 18 Nelson W. J. . 19 Girvin M. E. . 20 Almo S. C. . stop_ _Journal_abbreviation 'To be published' _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 'putative Ras interaction domain of AFD-1, isoform a from Caenorhabditis elegans' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative Ras interaction domain of AFD-1, isoform a from Caenorhabditis elegans' $putative_Ras_interaction_domain_of_AFD-1_isoform_a 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_putative_Ras_interaction_domain_of_AFD-1_isoform_a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putative_Ras_interaction_domain_of_AFD-1_isoform_a _Molecular_mass 11972.540 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; SMFGGSLKVYGGEIVPTRPY VSILAEINENADRILGAALE KYGLEHSKDDFILVEVSNDD DRKSMSDLREIDGRPIPPTE CPLFEMTARSGNGENGFDSF LAIKRKPH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 PHE 4 GLY 5 GLY 6 SER 7 LEU 8 LYS 9 VAL 10 TYR 11 GLY 12 GLY 13 GLU 14 ILE 15 VAL 16 PRO 17 THR 18 ARG 19 PRO 20 TYR 21 VAL 22 SER 23 ILE 24 LEU 25 ALA 26 GLU 27 ILE 28 ASN 29 GLU 30 ASN 31 ALA 32 ASP 33 ARG 34 ILE 35 LEU 36 GLY 37 ALA 38 ALA 39 LEU 40 GLU 41 LYS 42 TYR 43 GLY 44 LEU 45 GLU 46 HIS 47 SER 48 LYS 49 ASP 50 ASP 51 PHE 52 ILE 53 LEU 54 VAL 55 GLU 56 VAL 57 SER 58 ASN 59 ASP 60 ASP 61 ASP 62 ARG 63 LYS 64 SER 65 MET 66 SER 67 ASP 68 LEU 69 ARG 70 GLU 71 ILE 72 ASP 73 GLY 74 ARG 75 PRO 76 ILE 77 PRO 78 PRO 79 THR 80 GLU 81 CYS 82 PRO 83 LEU 84 PHE 85 GLU 86 MET 87 THR 88 ALA 89 ARG 90 SER 91 GLY 92 ASN 93 GLY 94 GLU 95 ASN 96 GLY 97 PHE 98 ASP 99 SER 100 PHE 101 LEU 102 ALA 103 ILE 104 LYS 105 ARG 106 LYS 107 PRO 108 HIS 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 2M4N "Solution Structure Of The Putative Ras Interaction Domain Of Afd-1, Isoform A From Caenorhabditis Elegans" 100.00 108 100.00 100.00 1.50e-71 EMBL CCD69313 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1658 100.00 100.00 6.49e-64 EMBL CCD69315 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1660 100.00 100.00 6.51e-64 EMBL CCD69316 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1562 100.00 100.00 3.78e-64 EMBL CDO41086 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1564 100.00 100.00 3.06e-64 GB AAD20441 "AF-6 [Caenorhabditis elegans]" 99.07 1666 100.00 100.00 5.83e-64 REF NP_001021660 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1660 100.00 100.00 6.51e-64 REF NP_001021661 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1562 100.00 100.00 3.78e-64 REF NP_001293329 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1564 100.00 100.00 3.06e-64 REF NP_490938 "AFaDin (actin filament binding protein) homolog [Caenorhabditis elegans]" 99.07 1658 100.00 100.00 6.49e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $putative_Ras_interaction_domain_of_AFD-1_isoform_a 'Caenorhabditis elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans W03F11.6 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 $putative_Ras_interaction_domain_of_AFD-1_isoform_a 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET28a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Na Phosphate buffer, 50mM NaCl, pH 6.8, 1mM DTT, 0.1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_Ras_interaction_domain_of_AFD-1_isoform_a 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Na Phosphate buffer, 50mM NaCl, pH 6.8, 1mM DTT, 0.1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_Ras_interaction_domain_of_AFD-1_isoform_a 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '1.3 & 2.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.2 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version 1.0 loop_ _Vendor _Address _Electronic_address '(MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SIDER _Saveframe_category software _Name SIDER _Version . loop_ _Vendor _Address _Electronic_address Hansen . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_aromatic_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C aromatic NOESY-HSQC' _Sample_label $sample_2 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6.8 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' HNCO HNCACO stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'putative Ras interaction domain of AFD-1, isoform a from Caenorhabditis elegans' _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 SER HA H 3.993 0.005 1 2 1 1 SER HB2 H 3.877 0.003 1 3 1 1 SER HB3 H 3.877 0.003 1 4 1 1 SER CA C 57.599 0.002 1 5 1 1 SER CB C 64.063 0.000 1 6 2 2 MET HA H 4.532 0.004 1 7 2 2 MET HB2 H 2.016 0.002 2 8 2 2 MET HB3 H 1.936 0.002 2 9 2 2 MET HG2 H 2.488 0.003 1 10 2 2 MET HG3 H 2.488 0.003 1 11 2 2 MET HE H 2.038 0.000 1 12 2 2 MET C C 175.702 0.008 1 13 2 2 MET CA C 55.418 0.014 1 14 2 2 MET CB C 33.098 0.017 1 15 2 2 MET CG C 31.847 0.018 1 16 2 2 MET CE C 16.949 0.000 1 17 3 3 PHE H H 8.590 0.002 1 18 3 3 PHE HA H 4.658 0.001 1 19 3 3 PHE HB2 H 3.047 0.001 2 20 3 3 PHE HB3 H 3.165 0.004 2 21 3 3 PHE HD1 H 7.333 0.007 3 22 3 3 PHE HD2 H 7.333 0.007 3 23 3 3 PHE HE1 H 7.333 0.005 3 24 3 3 PHE HE2 H 7.333 0.005 3 25 3 3 PHE HZ H 7.143 0.003 1 26 3 3 PHE C C 176.080 0.002 1 27 3 3 PHE CA C 58.112 0.012 1 28 3 3 PHE CB C 39.707 0.014 1 29 3 3 PHE CD1 C 131.824 0.058 3 30 3 3 PHE CD2 C 131.824 0.058 3 31 3 3 PHE CE1 C 131.885 0.095 3 32 3 3 PHE CE2 C 131.885 0.095 3 33 3 3 PHE CZ C 130.206 0.079 1 34 3 3 PHE N N 122.271 0.020 1 35 4 4 GLY H H 8.377 0.003 1 36 4 4 GLY HA2 H 3.687 0.001 2 37 4 4 GLY HA3 H 4.025 0.002 2 38 4 4 GLY C C 174.520 0.011 1 39 4 4 GLY CA C 45.438 0.017 1 40 4 4 GLY N N 113.838 0.023 1 41 5 5 GLY H H 6.264 0.019 1 42 5 5 GLY HA2 H 3.788 0.011 2 43 5 5 GLY HA3 H 4.079 0.003 2 44 5 5 GLY C C 172.952 0.002 1 45 5 5 GLY CA C 45.184 0.034 1 46 5 5 GLY N N 106.025 0.027 1 47 6 6 SER H H 7.544 0.005 1 48 6 6 SER HA H 5.134 0.002 1 49 6 6 SER HB2 H 3.654 0.010 1 50 6 6 SER HB3 H 3.654 0.010 1 51 6 6 SER C C 173.040 0.014 1 52 6 6 SER CA C 57.033 0.022 1 53 6 6 SER CB C 64.704 0.013 1 54 6 6 SER N N 113.999 0.020 1 55 7 7 LEU H H 8.997 0.004 1 56 7 7 LEU HA H 4.724 0.005 1 57 7 7 LEU HB2 H 1.746 0.007 2 58 7 7 LEU HB3 H 1.451 0.004 2 59 7 7 LEU HG H 1.541 0.004 1 60 7 7 LEU HD1 H 0.924 0.003 2 61 7 7 LEU HD2 H 0.816 0.003 2 62 7 7 LEU C C 174.612 0.013 1 63 7 7 LEU CA C 54.055 0.024 1 64 7 7 LEU CB C 45.870 0.015 1 65 7 7 LEU CD1 C 25.243 0.009 2 66 7 7 LEU CD2 C 26.603 0.041 2 67 7 7 LEU N N 125.518 0.018 1 68 8 8 LYS H H 8.542 0.003 1 69 8 8 LYS HA H 5.193 0.005 1 70 8 8 LYS HB2 H 1.436 0.007 2 71 8 8 LYS HB3 H 1.669 0.009 2 72 8 8 LYS HG2 H 1.393 0.007 2 73 8 8 LYS HG3 H 1.150 0.010 2 74 8 8 LYS HD2 H 1.219 0.005 2 75 8 8 LYS HD3 H 1.020 0.003 2 76 8 8 LYS HE2 H 2.507 0.001 1 77 8 8 LYS HE3 H 2.507 0.001 1 78 8 8 LYS C C 175.871 0.004 1 79 8 8 LYS CA C 55.326 0.014 1 80 8 8 LYS CB C 34.108 0.019 1 81 8 8 LYS CG C 25.322 0.036 1 82 8 8 LYS CD C 29.179 0.015 1 83 8 8 LYS CE C 41.398 0.003 1 84 8 8 LYS N N 124.104 0.017 1 85 9 9 VAL H H 9.074 0.003 1 86 9 9 VAL HA H 4.503 0.005 1 87 9 9 VAL HB H 1.751 0.005 1 88 9 9 VAL HG1 H 0.674 0.005 2 89 9 9 VAL HG2 H 0.780 0.006 2 90 9 9 VAL C C 174.936 0.008 1 91 9 9 VAL CA C 61.407 0.014 1 92 9 9 VAL CB C 34.630 0.023 1 93 9 9 VAL CG1 C 21.507 0.013 2 94 9 9 VAL CG2 C 21.171 0.021 2 95 9 9 VAL N N 123.265 0.020 1 96 10 10 TYR H H 9.199 0.004 1 97 10 10 TYR HA H 5.057 0.005 1 98 10 10 TYR HB2 H 3.306 0.005 2 99 10 10 TYR HB3 H 3.168 0.006 2 100 10 10 TYR HD1 H 6.905 0.006 3 101 10 10 TYR HD2 H 6.905 0.006 3 102 10 10 TYR HE1 H 6.729 0.003 3 103 10 10 TYR HE2 H 6.729 0.003 3 104 10 10 TYR C C 175.511 0.006 1 105 10 10 TYR CA C 57.772 0.010 1 106 10 10 TYR CB C 38.912 0.024 1 107 10 10 TYR CD1 C 134.351 0.022 3 108 10 10 TYR CD2 C 134.351 0.022 3 109 10 10 TYR CE1 C 117.804 0.022 3 110 10 10 TYR CE2 C 117.804 0.022 3 111 10 10 TYR N N 126.662 0.023 1 112 11 11 GLY H H 8.495 0.003 1 113 11 11 GLY HA2 H 3.558 0.008 2 114 11 11 GLY HA3 H 4.382 0.010 2 115 11 11 GLY C C 175.346 0.052 1 116 11 11 GLY CA C 44.899 0.012 1 117 11 11 GLY N N 119.596 0.023 1 118 12 12 GLY H H 6.351 0.006 1 119 12 12 GLY HA2 H 3.395 0.009 2 120 12 12 GLY HA3 H 3.576 0.008 2 121 12 12 GLY C C 173.661 0.007 1 122 12 12 GLY CA C 47.005 0.015 1 123 12 12 GLY N N 107.301 0.041 1 124 13 13 GLU H H 8.531 0.002 1 125 13 13 GLU HA H 4.108 0.007 1 126 13 13 GLU HB2 H 2.111 0.002 2 127 13 13 GLU HB3 H 2.081 0.004 2 128 13 13 GLU HG2 H 2.294 0.004 2 129 13 13 GLU HG3 H 2.427 0.002 2 130 13 13 GLU C C 177.070 0.007 1 131 13 13 GLU CA C 58.587 0.015 1 132 13 13 GLU CB C 30.098 0.026 1 133 13 13 GLU CG C 37.678 0.024 1 134 13 13 GLU N N 119.175 0.018 1 135 14 14 ILE H H 7.420 0.003 1 136 14 14 ILE HA H 3.999 0.005 1 137 14 14 ILE HB H 1.601 0.004 1 138 14 14 ILE HG12 H 1.008 0.011 2 139 14 14 ILE HG13 H 1.045 0.007 2 140 14 14 ILE HG2 H 0.724 0.003 1 141 14 14 ILE HD1 H 0.424 0.003 1 142 14 14 ILE C C 176.516 0.002 1 143 14 14 ILE CA C 61.293 0.026 1 144 14 14 ILE CB C 37.673 0.017 1 145 14 14 ILE CG1 C 26.943 0.023 1 146 14 14 ILE CG2 C 18.507 0.012 1 147 14 14 ILE CD1 C 12.015 0.006 1 148 14 14 ILE N N 115.201 0.020 1 149 15 15 VAL H H 7.792 0.004 1 150 15 15 VAL HA H 4.267 0.006 1 151 15 15 VAL HB H 1.889 0.004 1 152 15 15 VAL HG1 H 0.432 0.003 2 153 15 15 VAL HG2 H 0.865 0.007 2 154 15 15 VAL C C 173.376 0.000 1 155 15 15 VAL CA C 59.483 0.009 1 156 15 15 VAL CB C 31.840 0.008 1 157 15 15 VAL CG1 C 19.673 0.010 2 158 15 15 VAL CG2 C 22.346 0.030 2 159 15 15 VAL N N 119.964 0.021 1 160 16 16 PRO HA H 4.448 0.005 1 161 16 16 PRO HB2 H 2.386 0.005 2 162 16 16 PRO HB3 H 1.919 0.006 2 163 16 16 PRO HG2 H 1.989 0.003 1 164 16 16 PRO HG3 H 1.989 0.003 1 165 16 16 PRO HD2 H 3.760 0.006 2 166 16 16 PRO HD3 H 3.261 0.004 2 167 16 16 PRO C C 178.074 0.000 1 168 16 16 PRO CA C 65.038 0.015 1 169 16 16 PRO CB C 32.185 0.038 1 170 16 16 PRO CG C 27.220 0.018 1 171 16 16 PRO CD C 50.233 0.019 1 172 17 17 THR H H 7.264 0.003 1 173 17 17 THR HA H 4.196 0.007 1 174 17 17 THR HB H 4.452 0.006 1 175 17 17 THR HG2 H 1.251 0.009 1 176 17 17 THR C C 174.813 0.007 1 177 17 17 THR CA C 62.002 0.020 1 178 17 17 THR CB C 69.134 0.030 1 179 17 17 THR CG2 C 22.158 0.013 1 180 17 17 THR N N 103.180 0.021 1 181 18 18 ARG H H 7.807 0.003 1 182 18 18 ARG HA H 4.809 0.003 1 183 18 18 ARG HB2 H 1.930 0.005 2 184 18 18 ARG HB3 H 1.641 0.005 2 185 18 18 ARG HG2 H 1.590 0.005 2 186 18 18 ARG HG3 H 1.502 0.005 2 187 18 18 ARG HD2 H 3.049 0.003 2 188 18 18 ARG HD3 H 3.098 0.001 2 189 18 18 ARG C C 171.729 0.000 1 190 18 18 ARG CA C 53.759 0.040 1 191 18 18 ARG CB C 31.991 0.041 1 192 18 18 ARG CG C 26.525 0.051 1 193 18 18 ARG CD C 44.184 0.012 1 194 18 18 ARG N N 122.766 0.017 1 195 19 19 PRO HA H 3.788 0.005 1 196 19 19 PRO HB2 H 2.363 0.004 2 197 19 19 PRO HB3 H 2.037 0.006 2 198 19 19 PRO HG2 H 2.131 0.009 1 199 19 19 PRO HG3 H 2.132 0.010 1 200 19 19 PRO HD2 H 3.782 0.005 2 201 19 19 PRO HD3 H 3.421 0.007 2 202 19 19 PRO C C 174.788 0.002 1 203 19 19 PRO CA C 65.515 0.012 1 204 19 19 PRO CB C 32.474 0.048 1 205 19 19 PRO CG C 27.445 0.033 1 206 19 19 PRO CD C 50.118 0.013 1 207 20 20 TYR H H 7.589 0.003 1 208 20 20 TYR HA H 5.613 0.004 1 209 20 20 TYR HB2 H 2.648 0.002 2 210 20 20 TYR HB3 H 2.631 0.012 1 211 20 20 TYR HD1 H 6.896 0.006 3 212 20 20 TYR HD2 H 6.896 0.006 3 213 20 20 TYR HE1 H 6.747 0.005 3 214 20 20 TYR HE2 H 6.747 0.005 3 215 20 20 TYR C C 175.448 0.005 1 216 20 20 TYR CA C 56.488 0.009 1 217 20 20 TYR CB C 42.125 0.023 1 218 20 20 TYR CD1 C 133.480 0.031 3 219 20 20 TYR CD2 C 133.480 0.031 3 220 20 20 TYR CE1 C 118.035 0.049 3 221 20 20 TYR CE2 C 118.035 0.049 3 222 20 20 TYR N N 110.928 0.033 1 223 21 21 VAL H H 8.448 0.004 1 224 21 21 VAL HA H 4.438 0.006 1 225 21 21 VAL HB H 1.745 0.006 1 226 21 21 VAL HG1 H 0.032 0.004 2 227 21 21 VAL HG2 H 0.681 0.004 2 228 21 21 VAL C C 174.082 0.004 1 229 21 21 VAL CA C 58.940 0.011 1 230 21 21 VAL CB C 35.034 0.063 1 231 21 21 VAL CG1 C 19.919 0.011 2 232 21 21 VAL CG2 C 17.043 0.031 2 233 21 21 VAL N N 111.893 0.020 1 234 22 22 SER H H 8.355 0.003 1 235 22 22 SER HA H 5.484 0.005 1 236 22 22 SER HB2 H 3.654 0.006 2 237 22 22 SER HB3 H 3.573 0.008 2 238 22 22 SER C C 174.163 0.027 1 239 22 22 SER CA C 56.860 0.012 1 240 22 22 SER CB C 64.265 0.026 1 241 22 22 SER N N 117.037 0.019 1 242 23 23 ILE H H 8.977 0.003 1 243 23 23 ILE HA H 4.724 0.005 1 244 23 23 ILE HB H 1.904 0.006 1 245 23 23 ILE HG12 H 1.298 0.007 2 246 23 23 ILE HG13 H 0.983 0.006 2 247 23 23 ILE HG2 H 0.674 0.006 1 248 23 23 ILE HD1 H 0.845 0.004 1 249 23 23 ILE C C 174.492 0.008 1 250 23 23 ILE CA C 58.484 0.016 1 251 23 23 ILE CB C 41.709 0.017 1 252 23 23 ILE CG1 C 26.038 0.058 1 253 23 23 ILE CG2 C 17.600 0.034 1 254 23 23 ILE CD1 C 15.609 0.017 1 255 23 23 ILE N N 117.773 0.024 1 256 24 24 LEU H H 8.093 0.003 1 257 24 24 LEU HA H 4.926 0.003 1 258 24 24 LEU HB2 H 1.607 0.006 2 259 24 24 LEU HB3 H 1.437 0.006 2 260 24 24 LEU HG H 1.583 0.009 1 261 24 24 LEU HD1 H 0.786 0.001 2 262 24 24 LEU HD2 H 0.865 0.003 2 263 24 24 LEU C C 176.283 0.009 1 264 24 24 LEU CA C 53.801 0.011 1 265 24 24 LEU CB C 42.023 0.015 1 266 24 24 LEU CG C 27.031 0.000 1 267 24 24 LEU CD1 C 23.276 0.011 2 268 24 24 LEU CD2 C 25.022 0.016 2 269 24 24 LEU N N 122.416 0.015 1 270 25 25 ALA H H 8.286 0.004 1 271 25 25 ALA HA H 4.724 0.004 1 272 25 25 ALA HB H 1.124 0.003 1 273 25 25 ALA C C 175.527 0.002 1 274 25 25 ALA CA C 51.112 0.012 1 275 25 25 ALA CB C 22.232 0.006 1 276 25 25 ALA N N 125.087 0.046 1 277 26 26 GLU H H 8.259 0.007 1 278 26 26 GLU HA H 4.637 0.004 1 279 26 26 GLU HB2 H 2.229 0.006 2 280 26 26 GLU HB3 H 1.844 0.004 2 281 26 26 GLU HG2 H 2.271 0.003 2 282 26 26 GLU HG3 H 2.356 0.004 2 283 26 26 GLU C C 177.545 0.001 1 284 26 26 GLU CA C 54.541 0.032 1 285 26 26 GLU CB C 31.827 0.037 1 286 26 26 GLU CG C 36.452 0.021 1 287 26 26 GLU N N 119.079 0.027 1 288 27 27 ILE H H 8.616 0.002 1 289 27 27 ILE HA H 3.591 0.007 1 290 27 27 ILE HB H 1.702 0.005 1 291 27 27 ILE HG12 H 0.936 0.007 2 292 27 27 ILE HG13 H 1.108 0.010 2 293 27 27 ILE HG2 H 0.826 0.007 1 294 27 27 ILE HD1 H 0.806 0.007 1 295 27 27 ILE C C 174.340 0.005 1 296 27 27 ILE CA C 63.501 0.008 1 297 27 27 ILE CB C 38.446 0.042 1 298 27 27 ILE CG1 C 28.248 0.008 1 299 27 27 ILE CG2 C 16.771 0.022 1 300 27 27 ILE CD1 C 14.192 0.016 1 301 27 27 ILE N N 118.604 0.017 1 302 28 28 ASN H H 7.681 0.003 1 303 28 28 ASN HA H 4.590 0.008 1 304 28 28 ASN HB2 H 3.114 0.007 2 305 28 28 ASN HB3 H 2.758 0.007 2 306 28 28 ASN HD21 H 6.838 0.003 1 307 28 28 ASN HD22 H 7.625 0.003 1 308 28 28 ASN C C 174.958 0.012 1 309 28 28 ASN CA C 52.043 0.015 1 310 28 28 ASN CB C 38.089 0.013 1 311 28 28 ASN N N 114.500 0.018 1 312 28 28 ASN ND2 N 112.078 0.112 1 313 29 29 GLU H H 7.506 0.003 1 314 29 29 GLU HA H 4.240 0.008 1 315 29 29 GLU HB2 H 2.198 0.006 2 316 29 29 GLU HB3 H 1.925 0.009 2 317 29 29 GLU HG2 H 2.270 0.004 2 318 29 29 GLU HG3 H 2.495 0.006 2 319 29 29 GLU C C 176.026 0.003 1 320 29 29 GLU CA C 56.825 0.036 1 321 29 29 GLU CB C 30.647 0.019 1 322 29 29 GLU CG C 37.349 0.013 1 323 29 29 GLU N N 120.761 0.016 1 324 30 30 ASN H H 8.506 0.003 1 325 30 30 ASN HA H 5.226 0.006 1 326 30 30 ASN HB2 H 3.212 0.009 2 327 30 30 ASN HB3 H 2.841 0.007 2 328 30 30 ASN HD21 H 6.823 0.004 1 329 30 30 ASN HD22 H 7.531 0.005 1 330 30 30 ASN C C 175.611 0.007 1 331 30 30 ASN CA C 51.790 0.016 1 332 30 30 ASN CB C 39.280 0.020 1 333 30 30 ASN N N 120.503 0.014 1 334 30 30 ASN ND2 N 110.310 0.025 1 335 31 31 ALA H H 8.685 0.003 1 336 31 31 ALA HA H 3.843 0.006 1 337 31 31 ALA HB H 1.498 0.003 1 338 31 31 ALA C C 179.562 0.008 1 339 31 31 ALA CA C 54.777 0.025 1 340 31 31 ALA CB C 19.671 0.010 1 341 31 31 ALA N N 120.255 0.041 1 342 32 32 ASP H H 8.535 0.003 1 343 32 32 ASP HA H 4.411 0.007 1 344 32 32 ASP HB2 H 2.666 0.005 2 345 32 32 ASP HB3 H 2.820 0.006 2 346 32 32 ASP C C 178.526 0.007 1 347 32 32 ASP CA C 58.091 0.017 1 348 32 32 ASP CB C 42.024 0.014 1 349 32 32 ASP N N 121.744 0.034 1 350 33 33 ARG H H 8.281 0.003 1 351 33 33 ARG HA H 4.143 0.004 1 352 33 33 ARG HB2 H 2.037 0.006 1 353 33 33 ARG HB3 H 2.037 0.006 1 354 33 33 ARG HG2 H 1.793 0.008 1 355 33 33 ARG HG3 H 1.793 0.008 1 356 33 33 ARG HD2 H 3.204 0.003 2 357 33 33 ARG HD3 H 3.330 0.001 2 358 33 33 ARG HE H 7.476 0.003 1 359 33 33 ARG C C 179.781 0.000 1 360 33 33 ARG CA C 58.519 0.011 1 361 33 33 ARG CB C 29.617 0.011 1 362 33 33 ARG CG C 27.581 0.014 1 363 33 33 ARG CD C 42.935 0.015 1 364 33 33 ARG N N 120.326 0.032 1 365 33 33 ARG NE N 85.338 0.020 1 366 34 34 ILE H H 8.445 0.002 1 367 34 34 ILE HA H 3.523 0.003 1 368 34 34 ILE HB H 1.584 0.006 1 369 34 34 ILE HG12 H 0.660 0.007 2 370 34 34 ILE HG13 H 1.760 0.007 2 371 34 34 ILE HG2 H 0.715 0.003 1 372 34 34 ILE HD1 H 0.583 0.005 1 373 34 34 ILE C C 177.013 0.005 1 374 34 34 ILE CA C 65.682 0.006 1 375 34 34 ILE CB C 38.425 0.055 1 376 34 34 ILE CG1 C 29.053 0.025 1 377 34 34 ILE CG2 C 17.290 0.017 1 378 34 34 ILE CD1 C 13.560 0.016 1 379 34 34 ILE N N 121.651 0.055 1 380 35 35 LEU H H 8.637 0.003 1 381 35 35 LEU HA H 3.952 0.005 1 382 35 35 LEU HB2 H 2.138 0.005 2 383 35 35 LEU HB3 H 1.593 0.008 2 384 35 35 LEU HG H 1.449 0.004 1 385 35 35 LEU HD1 H 0.815 0.006 2 386 35 35 LEU HD2 H 1.026 0.005 2 387 35 35 LEU C C 178.717 0.006 1 388 35 35 LEU CA C 58.074 0.040 1 389 35 35 LEU CB C 41.856 0.059 1 390 35 35 LEU CG C 27.384 0.000 1 391 35 35 LEU CD1 C 23.659 0.012 2 392 35 35 LEU CD2 C 26.705 0.035 2 393 35 35 LEU N N 118.461 0.029 1 394 36 36 GLY H H 8.266 0.004 1 395 36 36 GLY HA2 H 3.547 0.008 2 396 36 36 GLY HA3 H 4.097 0.011 2 397 36 36 GLY C C 175.358 0.009 1 398 36 36 GLY CA C 47.910 0.023 1 399 36 36 GLY N N 104.498 0.034 1 400 37 37 ALA H H 8.374 0.004 1 401 37 37 ALA HA H 4.192 0.007 1 402 37 37 ALA HB H 1.548 0.004 1 403 37 37 ALA C C 181.123 0.001 1 404 37 37 ALA CA C 54.746 0.019 1 405 37 37 ALA CB C 18.625 0.005 1 406 37 37 ALA N N 123.949 0.014 1 407 38 38 ALA H H 8.427 0.005 1 408 38 38 ALA HA H 3.885 0.006 1 409 38 38 ALA HB H 1.344 0.003 1 410 38 38 ALA C C 179.322 0.003 1 411 38 38 ALA CA C 54.870 0.011 1 412 38 38 ALA CB C 18.284 0.013 1 413 38 38 ALA N N 121.185 0.071 1 414 39 39 LEU H H 8.827 0.003 1 415 39 39 LEU HA H 3.963 0.005 1 416 39 39 LEU HB2 H 1.851 0.010 2 417 39 39 LEU HB3 H 0.830 0.008 2 418 39 39 LEU HG H 1.838 0.008 1 419 39 39 LEU HD1 H 0.142 0.003 2 420 39 39 LEU HD2 H 0.742 0.004 2 421 39 39 LEU C C 180.531 0.002 1 422 39 39 LEU CA C 57.736 0.025 1 423 39 39 LEU CB C 40.438 0.025 1 424 39 39 LEU CG C 26.193 0.020 1 425 39 39 LEU CD1 C 21.432 0.009 2 426 39 39 LEU CD2 C 27.791 0.009 2 427 39 39 LEU N N 115.689 0.018 1 428 40 40 GLU H H 8.446 0.002 1 429 40 40 GLU HA H 4.338 0.004 1 430 40 40 GLU HB2 H 2.174 0.004 1 431 40 40 GLU HB3 H 2.174 0.004 1 432 40 40 GLU HG2 H 2.438 0.005 2 433 40 40 GLU HG3 H 2.176 0.004 2 434 40 40 GLU C C 180.558 0.004 1 435 40 40 GLU CA C 59.406 0.016 1 436 40 40 GLU CB C 29.086 0.024 1 437 40 40 GLU CG C 36.366 0.020 1 438 40 40 GLU N N 121.384 0.062 1 439 41 41 LYS H H 7.330 0.003 1 440 41 41 LYS HA H 4.106 0.006 1 441 41 41 LYS HB2 H 1.555 0.007 2 442 41 41 LYS HB3 H 1.947 0.008 2 443 41 41 LYS HG2 H 1.634 0.005 2 444 41 41 LYS HG3 H 1.438 0.006 2 445 41 41 LYS HD2 H 1.708 0.003 2 446 41 41 LYS HD3 H 1.631 0.004 2 447 41 41 LYS HE2 H 3.172 0.001 2 448 41 41 LYS HE3 H 3.089 0.002 2 449 41 41 LYS C C 178.494 0.007 1 450 41 41 LYS CA C 57.491 0.034 1 451 41 41 LYS CB C 31.428 0.043 1 452 41 41 LYS CG C 24.637 0.037 1 453 41 41 LYS CD C 27.882 0.031 1 454 41 41 LYS CE C 41.918 0.014 1 455 41 41 LYS N N 118.120 0.025 1 456 42 42 TYR H H 7.444 0.003 1 457 42 42 TYR HA H 4.420 0.004 1 458 42 42 TYR HB2 H 3.183 0.004 2 459 42 42 TYR HB3 H 2.548 0.006 2 460 42 42 TYR HD1 H 6.923 0.004 3 461 42 42 TYR HD2 H 6.923 0.004 3 462 42 42 TYR HE1 H 6.615 0.003 3 463 42 42 TYR HE2 H 6.615 0.003 3 464 42 42 TYR C C 175.932 0.004 1 465 42 42 TYR CA C 59.774 0.047 1 466 42 42 TYR CB C 40.465 0.038 1 467 42 42 TYR CD1 C 132.113 0.032 3 468 42 42 TYR CD2 C 132.113 0.032 3 469 42 42 TYR CE1 C 117.765 0.017 3 470 42 42 TYR CE2 C 117.765 0.017 3 471 42 42 TYR N N 115.967 0.032 1 472 43 43 GLY H H 7.934 0.003 1 473 43 43 GLY HA2 H 4.138 0.009 2 474 43 43 GLY HA3 H 4.277 0.014 2 475 43 43 GLY C C 175.730 0.010 1 476 43 43 GLY CA C 46.490 0.019 1 477 43 43 GLY N N 109.694 0.021 1 478 44 44 LEU H H 7.954 0.005 1 479 44 44 LEU HA H 4.548 0.007 1 480 44 44 LEU HB2 H 1.726 0.005 2 481 44 44 LEU HB3 H 1.171 0.004 2 482 44 44 LEU HG H 1.387 0.004 1 483 44 44 LEU HD1 H 0.467 0.003 2 484 44 44 LEU HD2 H 0.875 0.003 2 485 44 44 LEU C C 177.408 0.006 1 486 44 44 LEU CA C 53.777 0.021 1 487 44 44 LEU CB C 44.829 0.014 1 488 44 44 LEU CG C 26.194 0.071 1 489 44 44 LEU CD1 C 25.407 0.013 2 490 44 44 LEU CD2 C 22.433 0.028 2 491 44 44 LEU N N 119.161 0.023 1 492 45 45 GLU H H 9.800 0.002 1 493 45 45 GLU HA H 3.796 0.005 1 494 45 45 GLU HB2 H 1.938 0.005 2 495 45 45 GLU HB3 H 1.879 0.007 2 496 45 45 GLU HG2 H 1.975 0.005 2 497 45 45 GLU HG3 H 2.298 0.005 2 498 45 45 GLU C C 177.357 0.000 1 499 45 45 GLU CA C 59.868 0.010 1 500 45 45 GLU CB C 28.092 0.014 1 501 45 45 GLU CG C 35.187 0.011 1 502 45 45 GLU N N 123.319 0.019 1 503 46 46 HIS HA H 4.632 0.008 1 504 46 46 HIS HB2 H 3.145 0.004 2 505 46 46 HIS HB3 H 3.238 0.002 2 506 46 46 HIS HD2 H 7.118 0.003 1 507 46 46 HIS HE1 H 7.977 0.000 1 508 46 46 HIS C C 176.142 0.003 1 509 46 46 HIS CA C 57.208 0.019 1 510 46 46 HIS CB C 29.494 0.015 1 511 46 46 HIS CD2 C 119.264 0.000 1 512 46 46 HIS CE1 C 138.684 0.000 1 513 47 47 SER H H 7.948 0.003 1 514 47 47 SER HA H 4.884 0.008 1 515 47 47 SER HB2 H 4.240 0.006 2 516 47 47 SER HB3 H 3.854 0.009 2 517 47 47 SER C C 174.228 0.004 1 518 47 47 SER CA C 56.999 0.016 1 519 47 47 SER CB C 63.999 0.050 1 520 47 47 SER N N 116.927 0.023 1 521 48 48 LYS H H 7.287 0.003 1 522 48 48 LYS HA H 3.931 0.005 1 523 48 48 LYS HB2 H 1.898 0.007 1 524 48 48 LYS HB3 H 1.898 0.007 1 525 48 48 LYS HG2 H 1.554 0.011 2 526 48 48 LYS HG3 H 1.399 0.006 2 527 48 48 LYS HD2 H 1.646 0.009 1 528 48 48 LYS HD3 H 1.646 0.009 1 529 48 48 LYS HE2 H 3.014 0.002 2 530 48 48 LYS HE3 H 2.977 0.010 2 531 48 48 LYS C C 176.421 0.002 1 532 48 48 LYS CA C 60.035 0.019 1 533 48 48 LYS CB C 32.351 0.051 1 534 48 48 LYS CG C 24.125 0.026 1 535 48 48 LYS CD C 29.027 0.055 1 536 48 48 LYS CE C 41.227 0.046 1 537 48 48 LYS N N 120.486 0.019 1 538 49 49 ASP H H 8.451 0.002 1 539 49 49 ASP HA H 4.536 0.009 1 540 49 49 ASP HB2 H 2.533 0.010 2 541 49 49 ASP HB3 H 2.721 0.007 2 542 49 49 ASP C C 176.336 0.015 1 543 49 49 ASP CA C 56.150 0.011 1 544 49 49 ASP CB C 40.601 0.020 1 545 49 49 ASP N N 115.052 0.024 1 546 50 50 ASP H H 8.154 0.002 1 547 50 50 ASP HA H 4.538 0.006 1 548 50 50 ASP HB2 H 2.166 0.008 2 549 50 50 ASP HB3 H 2.239 0.003 2 550 50 50 ASP C C 175.738 0.001 1 551 50 50 ASP CA C 54.797 0.017 1 552 50 50 ASP CB C 40.847 0.017 1 553 50 50 ASP N N 117.918 0.017 1 554 51 51 PHE H H 7.807 0.002 1 555 51 51 PHE HA H 5.401 0.004 1 556 51 51 PHE HB2 H 2.682 0.004 2 557 51 51 PHE HB3 H 3.186 0.006 2 558 51 51 PHE HD1 H 7.036 0.003 3 559 51 51 PHE HD2 H 7.036 0.003 3 560 51 51 PHE HE1 H 7.129 0.005 3 561 51 51 PHE HE2 H 7.129 0.005 3 562 51 51 PHE HZ H 7.211 0.004 1 563 51 51 PHE C C 172.954 0.006 1 564 51 51 PHE CA C 57.203 0.012 1 565 51 51 PHE CB C 44.349 0.011 1 566 51 51 PHE CD1 C 132.664 0.026 3 567 51 51 PHE CD2 C 132.664 0.026 3 568 51 51 PHE CE1 C 130.971 0.057 3 569 51 51 PHE CE2 C 130.971 0.057 3 570 51 51 PHE CZ C 129.584 0.041 1 571 51 51 PHE N N 118.260 0.016 1 572 52 52 ILE H H 9.156 0.004 1 573 52 52 ILE HA H 4.564 0.006 1 574 52 52 ILE HB H 1.806 0.007 1 575 52 52 ILE HG12 H 0.811 0.004 2 576 52 52 ILE HG13 H 1.290 0.006 2 577 52 52 ILE HG2 H 0.894 0.005 1 578 52 52 ILE HD1 H 0.739 0.005 1 579 52 52 ILE C C 173.149 0.032 1 580 52 52 ILE CA C 59.823 0.009 1 581 52 52 ILE CB C 42.725 0.030 1 582 52 52 ILE CG1 C 26.374 0.033 1 583 52 52 ILE CG2 C 18.348 0.013 1 584 52 52 ILE CD1 C 14.215 0.011 1 585 52 52 ILE N N 113.490 0.018 1 586 53 53 LEU H H 9.130 0.004 1 587 53 53 LEU HA H 5.169 0.006 1 588 53 53 LEU HB2 H 1.875 0.007 2 589 53 53 LEU HB3 H 1.376 0.007 2 590 53 53 LEU HG H 1.696 0.008 1 591 53 53 LEU HD1 H 0.849 0.004 2 592 53 53 LEU HD2 H 0.906 0.004 2 593 53 53 LEU C C 175.492 0.001 1 594 53 53 LEU CA C 52.736 0.026 1 595 53 53 LEU CB C 45.652 0.013 1 596 53 53 LEU CG C 26.836 0.039 1 597 53 53 LEU CD1 C 24.272 0.021 2 598 53 53 LEU CD2 C 26.561 0.026 2 599 53 53 LEU N N 124.813 0.014 1 600 54 54 VAL H H 9.166 0.005 1 601 54 54 VAL HA H 5.171 0.006 1 602 54 54 VAL HB H 1.488 0.004 1 603 54 54 VAL HG1 H 0.595 0.004 2 604 54 54 VAL HG2 H 0.583 0.006 2 605 54 54 VAL C C 174.408 0.005 1 606 54 54 VAL CA C 58.453 0.010 1 607 54 54 VAL CB C 35.471 0.014 1 608 54 54 VAL CG1 C 20.554 0.006 2 609 54 54 VAL CG2 C 21.236 0.008 2 610 54 54 VAL N N 118.453 0.016 1 611 55 55 GLU H H 8.784 0.004 1 612 55 55 GLU HA H 4.749 0.006 1 613 55 55 GLU HB2 H 2.074 0.006 2 614 55 55 GLU HB3 H 1.723 0.009 2 615 55 55 GLU HG2 H 1.873 0.010 2 616 55 55 GLU HG3 H 2.065 0.006 2 617 55 55 GLU C C 175.575 0.006 1 618 55 55 GLU CA C 54.636 0.026 1 619 55 55 GLU CB C 30.808 0.045 1 620 55 55 GLU CG C 36.216 0.019 1 621 55 55 GLU N N 123.168 0.019 1 622 56 56 VAL H H 9.280 0.004 1 623 56 56 VAL HA H 4.040 0.007 1 624 56 56 VAL HB H 0.459 0.001 1 625 56 56 VAL HG1 H 0.418 0.007 2 626 56 56 VAL HG2 H 0.737 0.004 2 627 56 56 VAL C C 174.806 0.006 1 628 56 56 VAL CA C 61.102 0.018 1 629 56 56 VAL CB C 32.232 0.009 1 630 56 56 VAL CG1 C 21.962 0.009 2 631 56 56 VAL CG2 C 21.953 0.017 2 632 56 56 VAL N N 132.004 0.025 1 633 57 57 SER H H 8.688 0.004 1 634 57 57 SER HA H 4.367 0.008 1 635 57 57 SER HB2 H 3.853 0.011 1 636 57 57 SER HB3 H 3.853 0.011 1 637 57 57 SER C C 174.738 0.032 1 638 57 57 SER CA C 58.722 0.013 1 639 57 57 SER CB C 63.778 0.020 1 640 57 57 SER N N 120.944 0.075 1 641 58 58 ASN H H 8.540 0.004 1 642 58 58 ASN HA H 4.808 0.005 1 643 58 58 ASN HB2 H 2.868 0.008 2 644 58 58 ASN HB3 H 2.667 0.009 2 645 58 58 ASN HD21 H 6.752 0.004 1 646 58 58 ASN HD22 H 7.598 0.001 1 647 58 58 ASN C C 175.400 0.002 1 648 58 58 ASN CA C 53.586 0.028 1 649 58 58 ASN CB C 38.692 0.017 1 650 58 58 ASN N N 123.503 0.026 1 651 58 58 ASN ND2 N 110.978 0.117 1 652 59 59 ASP H H 8.312 0.004 1 653 59 59 ASP HA H 4.553 0.004 1 654 59 59 ASP HB2 H 2.649 0.013 1 655 59 59 ASP HB3 H 2.649 0.013 1 656 59 59 ASP C C 176.340 0.010 1 657 59 59 ASP CA C 54.529 0.012 1 658 59 59 ASP CB C 41.290 0.017 1 659 59 59 ASP N N 120.667 0.019 1 660 60 60 ASP H H 8.260 0.003 1 661 60 60 ASP HA H 4.515 0.010 1 662 60 60 ASP HB2 H 2.655 0.006 2 663 60 60 ASP HB3 H 2.713 0.002 2 664 60 60 ASP C C 176.567 0.024 1 665 60 60 ASP CA C 55.111 0.016 1 666 60 60 ASP CB C 41.023 0.050 1 667 60 60 ASP N N 120.557 0.022 1 668 61 61 ASP H H 8.323 0.002 1 669 61 61 ASP HA H 4.511 0.008 1 670 61 61 ASP HB2 H 2.691 0.011 1 671 61 61 ASP HB3 H 2.691 0.011 1 672 61 61 ASP C C 176.742 0.026 1 673 61 61 ASP CA C 55.112 0.007 1 674 61 61 ASP CB C 40.826 0.017 1 675 61 61 ASP N N 120.164 0.063 1 676 62 62 ARG H H 8.098 0.003 1 677 62 62 ARG HA H 4.221 0.007 1 678 62 62 ARG HB2 H 1.832 0.004 2 679 62 62 ARG HB3 H 1.904 0.003 2 680 62 62 ARG HG2 H 1.659 0.005 2 681 62 62 ARG HG3 H 1.621 0.009 2 682 62 62 ARG HD2 H 3.178 0.005 1 683 62 62 ARG HD3 H 3.178 0.005 1 684 62 62 ARG HE H 7.416 0.002 1 685 62 62 ARG C C 177.171 0.005 1 686 62 62 ARG CA C 56.805 0.008 1 687 62 62 ARG CB C 30.072 0.015 1 688 62 62 ARG CG C 27.233 0.020 1 689 62 62 ARG CD C 43.233 0.017 1 690 62 62 ARG N N 119.810 0.021 1 691 62 62 ARG NE N 84.889 0.017 1 692 63 63 LYS H H 8.200 0.003 1 693 63 63 LYS HA H 4.240 0.005 1 694 63 63 LYS HB2 H 1.811 0.007 1 695 63 63 LYS HB3 H 1.811 0.007 1 696 63 63 LYS HG2 H 1.435 0.008 2 697 63 63 LYS HG3 H 1.395 0.005 2 698 63 63 LYS HD2 H 1.820 0.004 1 699 63 63 LYS HD3 H 1.820 0.004 1 700 63 63 LYS HE2 H 2.968 0.003 1 701 63 63 LYS HE3 H 2.968 0.003 1 702 63 63 LYS C C 176.970 0.012 1 703 63 63 LYS CA C 56.835 0.050 1 704 63 63 LYS CB C 32.786 0.013 1 705 63 63 LYS CG C 24.906 0.038 1 706 63 63 LYS CD C 29.192 0.014 1 707 63 63 LYS CE C 41.890 0.029 1 708 63 63 LYS N N 120.590 0.021 1 709 64 64 SER H H 8.257 0.003 1 710 64 64 SER HA H 4.438 0.006 1 711 64 64 SER HB2 H 3.913 0.000 2 712 64 64 SER HB3 H 3.831 0.007 2 713 64 64 SER C C 175.164 0.000 1 714 64 64 SER CA C 58.121 0.010 1 715 64 64 SER CB C 63.787 0.029 1 716 64 64 SER N N 115.400 0.027 1 717 65 65 MET HA H 4.336 0.008 1 718 65 65 MET HB2 H 2.018 0.003 2 719 65 65 MET HB3 H 1.922 0.004 2 720 65 65 MET HG2 H 2.463 0.010 2 721 65 65 MET HG3 H 2.345 0.006 2 722 65 65 MET HE H 1.877 0.002 1 723 65 65 MET C C 176.496 0.002 1 724 65 65 MET CA C 56.211 0.011 1 725 65 65 MET CB C 32.127 0.021 1 726 65 65 MET CG C 32.247 0.078 1 727 65 65 MET CE C 16.983 0.006 1 728 66 66 SER H H 8.121 0.002 1 729 66 66 SER HA H 4.407 0.006 1 730 66 66 SER HB2 H 3.916 0.011 2 731 66 66 SER HB3 H 3.846 0.014 2 732 66 66 SER C C 174.232 0.004 1 733 66 66 SER CA C 58.967 0.017 1 734 66 66 SER CB C 63.674 0.008 1 735 66 66 SER N N 114.148 0.023 1 736 67 67 ASP H H 8.019 0.003 1 737 67 67 ASP HA H 4.639 0.007 1 738 67 67 ASP HB2 H 2.637 0.006 2 739 67 67 ASP HB3 H 2.751 0.008 2 740 67 67 ASP C C 175.926 0.005 1 741 67 67 ASP CA C 54.352 0.011 1 742 67 67 ASP CB C 41.309 0.004 1 743 67 67 ASP N N 121.120 0.010 1 744 68 68 LEU H H 8.094 0.002 1 745 68 68 LEU HA H 4.331 0.006 1 746 68 68 LEU HB2 H 1.662 0.004 2 747 68 68 LEU HB3 H 1.534 0.003 2 748 68 68 LEU HG H 1.603 0.003 1 749 68 68 LEU HD1 H 0.846 0.005 2 750 68 68 LEU HD2 H 0.843 0.007 2 751 68 68 LEU C C 176.991 0.008 1 752 68 68 LEU CA C 55.114 0.018 1 753 68 68 LEU CB C 41.702 0.010 1 754 68 68 LEU CG C 26.994 0.013 1 755 68 68 LEU CD1 C 25.233 0.018 2 756 68 68 LEU CD2 C 23.534 0.015 2 757 68 68 LEU N N 121.662 0.035 1 758 69 69 ARG H H 8.167 0.003 1 759 69 69 ARG HA H 4.349 0.005 1 760 69 69 ARG HB2 H 1.788 0.007 2 761 69 69 ARG HB3 H 1.856 0.005 2 762 69 69 ARG HG2 H 1.590 0.006 1 763 69 69 ARG HG3 H 1.590 0.006 1 764 69 69 ARG HD2 H 3.139 0.007 1 765 69 69 ARG HD3 H 3.139 0.007 1 766 69 69 ARG HE H 7.462 0.002 1 767 69 69 ARG C C 175.989 0.001 1 768 69 69 ARG CA C 56.089 0.010 1 769 69 69 ARG CB C 31.170 0.007 1 770 69 69 ARG CG C 26.793 0.059 1 771 69 69 ARG CD C 43.255 0.010 1 772 69 69 ARG N N 120.970 0.017 1 773 69 69 ARG NE N 84.904 0.008 1 774 70 70 GLU H H 8.307 0.003 1 775 70 70 GLU HA H 4.416 0.004 1 776 70 70 GLU HB2 H 2.014 0.007 2 777 70 70 GLU HB3 H 1.932 0.006 2 778 70 70 GLU HG2 H 2.228 0.007 1 779 70 70 GLU HG3 H 2.228 0.007 1 780 70 70 GLU C C 176.324 0.004 1 781 70 70 GLU CA C 56.223 0.028 1 782 70 70 GLU CB C 30.220 0.015 1 783 70 70 GLU CG C 36.279 0.048 1 784 70 70 GLU N N 120.669 0.022 1 785 71 71 ILE H H 8.666 0.004 1 786 71 71 ILE HA H 4.291 0.005 1 787 71 71 ILE HB H 1.864 0.004 1 788 71 71 ILE HG12 H 1.306 0.006 2 789 71 71 ILE HG13 H 1.500 0.008 2 790 71 71 ILE HG2 H 0.804 0.006 1 791 71 71 ILE HD1 H 0.779 0.006 1 792 71 71 ILE C C 174.802 0.006 1 793 71 71 ILE CA C 59.593 0.016 1 794 71 71 ILE CB C 39.547 0.017 1 795 71 71 ILE CG1 C 27.281 0.017 1 796 71 71 ILE CG2 C 19.167 0.008 1 797 71 71 ILE CD1 C 13.370 0.018 1 798 71 71 ILE N N 121.025 0.018 1 799 72 72 ASP H H 8.272 0.008 1 800 72 72 ASP HA H 4.750 0.006 1 801 72 72 ASP HB2 H 2.563 0.008 2 802 72 72 ASP HB3 H 2.639 0.009 2 803 72 72 ASP C C 174.957 0.025 1 804 72 72 ASP CA C 53.375 0.035 1 805 72 72 ASP CB C 42.816 0.007 1 806 72 72 ASP N N 124.420 0.021 1 807 73 73 GLY H H 8.079 0.002 1 808 73 73 GLY HA2 H 3.758 0.006 2 809 73 73 GLY HA3 H 4.092 0.013 2 810 73 73 GLY C C 171.701 0.005 1 811 73 73 GLY CA C 45.119 0.028 1 812 73 73 GLY N N 106.968 0.015 1 813 74 74 ARG H H 8.413 0.002 1 814 74 74 ARG HA H 4.757 0.003 1 815 74 74 ARG HB2 H 1.753 0.005 2 816 74 74 ARG HB3 H 2.010 0.010 2 817 74 74 ARG HG2 H 1.587 0.008 2 818 74 74 ARG HG3 H 1.372 0.006 2 819 74 74 ARG HD2 H 3.032 0.006 2 820 74 74 ARG HD3 H 3.409 0.004 2 821 74 74 ARG HE H 7.076 0.003 1 822 74 74 ARG C C 173.844 0.000 1 823 74 74 ARG CA C 53.083 0.019 1 824 74 74 ARG CB C 33.163 0.033 1 825 74 74 ARG CG C 27.109 0.059 1 826 74 74 ARG CD C 43.066 0.015 1 827 74 74 ARG N N 124.069 0.019 1 828 74 74 ARG NE N 80.787 0.016 1 829 75 75 PRO HA H 4.552 0.003 1 830 75 75 PRO HB2 H 2.114 0.003 2 831 75 75 PRO HB3 H 1.928 0.004 2 832 75 75 PRO HG2 H 1.904 0.004 2 833 75 75 PRO HG3 H 2.202 0.005 2 834 75 75 PRO HD2 H 4.171 0.001 2 835 75 75 PRO HD3 H 3.733 0.003 2 836 75 75 PRO C C 175.988 0.000 1 837 75 75 PRO CA C 62.757 0.008 1 838 75 75 PRO CB C 31.755 0.017 1 839 75 75 PRO CG C 27.695 0.023 1 840 75 75 PRO CD C 50.825 0.033 1 841 76 76 ILE H H 8.841 0.003 1 842 76 76 ILE HA H 4.333 0.005 1 843 76 76 ILE HB H 1.592 0.006 1 844 76 76 ILE HG12 H 0.847 0.006 2 845 76 76 ILE HG13 H 1.838 0.004 2 846 76 76 ILE HG2 H 0.920 0.005 1 847 76 76 ILE HD1 H 0.603 0.003 1 848 76 76 ILE C C 174.005 0.000 1 849 76 76 ILE CA C 58.773 0.023 1 850 76 76 ILE CB C 39.647 0.021 1 851 76 76 ILE CG1 C 27.144 0.023 1 852 76 76 ILE CG2 C 18.191 0.019 1 853 76 76 ILE CD1 C 14.792 0.011 1 854 76 76 ILE N N 128.181 0.012 1 855 77 77 PRO HA H 4.761 0.002 1 856 77 77 PRO HB2 H 2.494 0.005 2 857 77 77 PRO HB3 H 1.892 0.005 2 858 77 77 PRO HG2 H 2.046 0.007 2 859 77 77 PRO HG3 H 2.174 0.009 2 860 77 77 PRO HD2 H 4.037 0.003 2 861 77 77 PRO HD3 H 3.988 0.003 2 862 77 77 PRO CA C 61.531 0.012 1 863 77 77 PRO CB C 31.687 0.024 1 864 77 77 PRO CG C 27.846 0.063 1 865 77 77 PRO CD C 50.787 0.018 1 866 78 78 PRO HA H 4.366 0.005 1 867 78 78 PRO HB2 H 2.492 0.002 2 868 78 78 PRO HB3 H 2.016 0.007 2 869 78 78 PRO HG2 H 2.161 0.006 2 870 78 78 PRO HG3 H 2.204 0.005 2 871 78 78 PRO HD2 H 3.946 0.007 2 872 78 78 PRO HD3 H 3.867 0.007 2 873 78 78 PRO C C 176.868 0.002 1 874 78 78 PRO CA C 65.032 0.013 1 875 78 78 PRO CB C 32.825 0.036 1 876 78 78 PRO CG C 27.738 0.040 1 877 78 78 PRO CD C 50.442 0.035 1 878 79 79 THR H H 7.042 0.002 1 879 79 79 THR HA H 4.257 0.006 1 880 79 79 THR HB H 4.488 0.009 1 881 79 79 THR HG2 H 1.261 0.005 1 882 79 79 THR C C 176.104 0.004 1 883 79 79 THR CA C 61.068 0.010 1 884 79 79 THR CB C 69.418 0.023 1 885 79 79 THR CG2 C 22.035 0.021 1 886 79 79 THR N N 99.772 0.014 1 887 80 80 GLU H H 8.111 0.002 1 888 80 80 GLU HA H 4.210 0.007 1 889 80 80 GLU HB2 H 2.099 0.006 1 890 80 80 GLU HB3 H 2.099 0.006 1 891 80 80 GLU HG2 H 1.828 0.005 2 892 80 80 GLU HG3 H 2.349 0.008 2 893 80 80 GLU C C 175.632 0.001 1 894 80 80 GLU CA C 56.880 0.019 1 895 80 80 GLU CB C 30.829 0.017 1 896 80 80 GLU CG C 37.824 0.021 1 897 80 80 GLU N N 125.702 0.017 1 898 81 81 CYS H H 8.844 0.005 1 899 81 81 CYS HA H 5.219 0.006 1 900 81 81 CYS HB2 H 3.139 0.003 2 901 81 81 CYS HB3 H 2.897 0.009 2 902 81 81 CYS C C 175.698 0.000 1 903 81 81 CYS CA C 56.436 0.020 1 904 81 81 CYS CB C 27.079 0.011 1 905 81 81 CYS N N 123.972 0.078 1 906 82 82 PRO HA H 4.587 0.006 1 907 82 82 PRO HB2 H 2.374 0.007 2 908 82 82 PRO HB3 H 1.976 0.005 2 909 82 82 PRO HG2 H 1.697 0.005 1 910 82 82 PRO HG3 H 1.697 0.006 1 911 82 82 PRO HD2 H 3.938 0.004 2 912 82 82 PRO HD3 H 3.753 0.008 2 913 82 82 PRO C C 177.731 0.005 1 914 82 82 PRO CA C 64.342 0.023 1 915 82 82 PRO CB C 32.230 0.021 1 916 82 82 PRO CG C 26.842 0.039 1 917 82 82 PRO CD C 50.724 0.038 1 918 83 83 LEU H H 9.101 0.003 1 919 83 83 LEU HA H 4.059 0.007 1 920 83 83 LEU HB2 H 2.044 0.006 2 921 83 83 LEU HB3 H 1.052 0.006 2 922 83 83 LEU HG H 1.498 0.007 1 923 83 83 LEU HD1 H 0.640 0.007 2 924 83 83 LEU HD2 H 0.654 0.003 2 925 83 83 LEU C C 179.590 0.002 1 926 83 83 LEU CA C 57.010 0.018 1 927 83 83 LEU CB C 40.148 0.019 1 928 83 83 LEU CG C 27.446 0.055 1 929 83 83 LEU CD1 C 25.386 0.004 2 930 83 83 LEU CD2 C 22.935 0.013 2 931 83 83 LEU N N 117.578 0.022 1 932 84 84 PHE H H 7.197 0.003 1 933 84 84 PHE HA H 4.071 0.004 1 934 84 84 PHE HB2 H 3.126 0.008 2 935 84 84 PHE HB3 H 3.251 0.007 2 936 84 84 PHE HD1 H 7.269 0.003 3 937 84 84 PHE HD2 H 7.269 0.003 3 938 84 84 PHE HE1 H 7.342 0.007 3 939 84 84 PHE HE2 H 7.342 0.007 3 940 84 84 PHE HZ H 7.306 0.002 1 941 84 84 PHE C C 177.741 0.012 1 942 84 84 PHE CA C 61.980 0.015 1 943 84 84 PHE CB C 38.536 0.023 1 944 84 84 PHE CD1 C 131.698 0.039 3 945 84 84 PHE CD2 C 131.698 0.039 3 946 84 84 PHE CE1 C 131.810 0.037 3 947 84 84 PHE CE2 C 131.810 0.037 3 948 84 84 PHE CZ C 129.812 0.055 1 949 84 84 PHE N N 120.124 0.026 1 950 85 85 GLU H H 8.291 0.002 1 951 85 85 GLU HA H 4.162 0.005 1 952 85 85 GLU HB2 H 2.068 0.004 2 953 85 85 GLU HB3 H 2.008 0.004 2 954 85 85 GLU HG2 H 2.350 0.002 1 955 85 85 GLU HG3 H 2.352 0.005 1 956 85 85 GLU C C 179.094 0.004 1 957 85 85 GLU CA C 58.462 0.014 1 958 85 85 GLU CB C 29.118 0.014 1 959 85 85 GLU CG C 36.035 0.019 1 960 85 85 GLU N N 118.533 0.027 1 961 86 86 MET H H 7.760 0.003 1 962 86 86 MET HA H 3.882 0.010 1 963 86 86 MET HB2 H 1.957 0.006 2 964 86 86 MET HB3 H 1.641 0.007 2 965 86 86 MET HG2 H 2.511 0.007 2 966 86 86 MET HG3 H 2.343 0.007 2 967 86 86 MET HE H 1.711 0.007 1 968 86 86 MET C C 178.737 0.002 1 969 86 86 MET CA C 59.532 0.022 1 970 86 86 MET CB C 34.343 0.029 1 971 86 86 MET CG C 31.981 0.042 1 972 86 86 MET CE C 15.904 0.006 1 973 86 86 MET N N 116.920 0.017 1 974 87 87 THR H H 7.802 0.004 1 975 87 87 THR HA H 4.124 0.003 1 976 87 87 THR HB H 4.256 0.007 1 977 87 87 THR HG2 H 1.206 0.003 1 978 87 87 THR C C 176.206 0.005 1 979 87 87 THR CA C 64.606 0.010 1 980 87 87 THR CB C 69.220 0.029 1 981 87 87 THR CG2 C 21.607 0.006 1 982 87 87 THR N N 110.657 0.038 1 983 88 88 ALA H H 7.674 0.006 1 984 88 88 ALA HA H 4.206 0.006 1 985 88 88 ALA HB H 1.405 0.004 1 986 88 88 ALA C C 179.091 0.002 1 987 88 88 ALA CA C 54.022 0.018 1 988 88 88 ALA CB C 18.523 0.012 1 989 88 88 ALA N N 125.208 0.019 1 990 89 89 ARG H H 7.660 0.005 1 991 89 89 ARG HA H 4.351 0.004 1 992 89 89 ARG HB2 H 1.865 0.011 1 993 89 89 ARG HB3 H 1.865 0.011 1 994 89 89 ARG HG2 H 1.825 0.008 2 995 89 89 ARG HG3 H 1.564 0.005 2 996 89 89 ARG HD2 H 3.137 0.002 2 997 89 89 ARG HD3 H 3.269 0.002 2 998 89 89 ARG HE H 8.075 0.003 1 999 89 89 ARG C C 176.895 0.004 1 1000 89 89 ARG CA C 57.022 0.023 1 1001 89 89 ARG CB C 31.170 0.007 1 1002 89 89 ARG CG C 27.622 0.047 1 1003 89 89 ARG CD C 43.260 0.008 1 1004 89 89 ARG N N 116.609 0.020 1 1005 89 89 ARG NE N 84.684 0.016 1 1006 90 90 SER H H 7.908 0.002 1 1007 90 90 SER HA H 4.577 0.003 1 1008 90 90 SER HB2 H 3.940 0.008 1 1009 90 90 SER HB3 H 3.940 0.008 1 1010 90 90 SER C C 175.330 0.013 1 1011 90 90 SER CA C 58.766 0.020 1 1012 90 90 SER CB C 64.069 0.008 1 1013 90 90 SER N N 114.719 0.045 1 1014 91 91 GLY H H 8.297 0.003 1 1015 91 91 GLY HA2 H 3.908 0.004 2 1016 91 91 GLY HA3 H 4.052 0.007 2 1017 91 91 GLY C C 174.155 0.017 1 1018 91 91 GLY CA C 45.717 0.034 1 1019 91 91 GLY N N 111.142 0.016 1 1020 92 92 ASN H H 8.527 0.002 1 1021 92 92 ASN HA H 4.760 0.002 1 1022 92 92 ASN HB2 H 2.879 0.002 2 1023 92 92 ASN HB3 H 2.832 0.001 2 1024 92 92 ASN HD21 H 6.931 0.002 1 1025 92 92 ASN HD22 H 7.618 0.002 1 1026 92 92 ASN C C 175.983 0.008 1 1027 92 92 ASN CA C 53.041 0.024 1 1028 92 92 ASN CB C 38.721 0.008 1 1029 92 92 ASN N N 118.835 0.058 1 1030 92 92 ASN ND2 N 112.597 0.112 1 1031 93 93 GLY H H 8.273 0.005 1 1032 93 93 GLY HA2 H 3.912 0.011 2 1033 93 93 GLY HA3 H 3.995 0.002 2 1034 93 93 GLY C C 174.964 0.004 1 1035 93 93 GLY CA C 45.242 0.024 1 1036 93 93 GLY N N 108.333 0.028 1 1037 94 94 GLU H H 8.532 0.001 1 1038 94 94 GLU HA H 4.111 0.007 1 1039 94 94 GLU HB2 H 2.020 0.002 2 1040 94 94 GLU HB3 H 1.945 0.002 2 1041 94 94 GLU HG2 H 2.227 0.001 1 1042 94 94 GLU HG3 H 2.227 0.001 1 1043 94 94 GLU C C 177.065 0.007 1 1044 94 94 GLU CA C 57.611 0.032 1 1045 94 94 GLU CB C 29.656 0.010 1 1046 94 94 GLU CG C 36.247 0.035 1 1047 94 94 GLU N N 121.230 0.053 1 1048 95 95 ASN H H 8.562 0.002 1 1049 95 95 ASN HA H 4.680 0.002 1 1050 95 95 ASN HB2 H 2.860 0.014 2 1051 95 95 ASN HB3 H 2.700 0.011 2 1052 95 95 ASN HD21 H 7.584 0.003 1 1053 95 95 ASN HD22 H 7.058 0.001 1 1054 95 95 ASN C C 175.147 0.006 1 1055 95 95 ASN CA C 53.335 0.010 1 1056 95 95 ASN CB C 38.862 0.014 1 1057 95 95 ASN N N 117.397 0.011 1 1058 95 95 ASN ND2 N 113.462 0.023 1 1059 96 96 GLY H H 7.969 0.002 1 1060 96 96 GLY HA2 H 3.796 0.009 2 1061 96 96 GLY HA3 H 3.972 0.005 2 1062 96 96 GLY C C 173.852 0.004 1 1063 96 96 GLY CA C 45.188 0.025 1 1064 96 96 GLY N N 107.445 0.021 1 1065 97 97 PHE H H 8.001 0.005 1 1066 97 97 PHE HA H 4.933 0.004 1 1067 97 97 PHE HB2 H 3.148 0.004 2 1068 97 97 PHE HB3 H 3.597 0.003 2 1069 97 97 PHE HD1 H 7.348 0.006 3 1070 97 97 PHE HD2 H 7.348 0.006 3 1071 97 97 PHE HE1 H 7.275 0.004 3 1072 97 97 PHE HE2 H 7.275 0.004 3 1073 97 97 PHE HZ H 7.089 0.006 1 1074 97 97 PHE C C 176.255 0.012 1 1075 97 97 PHE CA C 56.641 0.011 1 1076 97 97 PHE CB C 40.235 0.011 1 1077 97 97 PHE CD1 C 131.822 0.065 3 1078 97 97 PHE CD2 C 131.822 0.065 3 1079 97 97 PHE CE1 C 131.376 0.147 3 1080 97 97 PHE CE2 C 131.376 0.147 3 1081 97 97 PHE CZ C 129.321 0.048 1 1082 97 97 PHE N N 119.210 0.022 1 1083 98 98 ASP H H 8.691 0.003 1 1084 98 98 ASP HA H 4.806 0.004 1 1085 98 98 ASP HB2 H 2.694 0.012 2 1086 98 98 ASP HB3 H 2.923 0.004 2 1087 98 98 ASP C C 175.606 0.005 1 1088 98 98 ASP CA C 54.002 0.044 1 1089 98 98 ASP CB C 41.302 0.011 1 1090 98 98 ASP N N 121.051 0.048 1 1091 99 99 SER H H 7.892 0.003 1 1092 99 99 SER HA H 5.119 0.005 1 1093 99 99 SER HB2 H 3.808 0.008 2 1094 99 99 SER HB3 H 3.712 0.008 2 1095 99 99 SER C C 172.623 0.005 1 1096 99 99 SER CA C 56.913 0.042 1 1097 99 99 SER CB C 65.989 0.028 1 1098 99 99 SER N N 115.062 0.016 1 1099 100 100 PHE H H 8.957 0.002 1 1100 100 100 PHE HA H 5.039 0.006 1 1101 100 100 PHE HB2 H 3.120 0.008 2 1102 100 100 PHE HB3 H 3.378 0.007 2 1103 100 100 PHE HD1 H 7.210 0.003 3 1104 100 100 PHE HD2 H 7.210 0.003 3 1105 100 100 PHE HE1 H 6.980 0.004 3 1106 100 100 PHE HE2 H 6.980 0.004 3 1107 100 100 PHE HZ H 6.929 0.006 1 1108 100 100 PHE C C 172.637 0.010 1 1109 100 100 PHE CA C 55.505 0.007 1 1110 100 100 PHE CB C 41.701 0.027 1 1111 100 100 PHE CD1 C 133.086 0.020 3 1112 100 100 PHE CD2 C 133.086 0.020 3 1113 100 100 PHE CE1 C 130.349 0.056 3 1114 100 100 PHE CE2 C 130.349 0.056 3 1115 100 100 PHE CZ C 129.525 0.102 1 1116 100 100 PHE N N 115.878 0.022 1 1117 101 101 LEU H H 9.339 0.004 1 1118 101 101 LEU HA H 5.352 0.005 1 1119 101 101 LEU HB2 H 2.006 0.007 2 1120 101 101 LEU HB3 H 1.205 0.005 2 1121 101 101 LEU HG H 1.695 0.004 1 1122 101 101 LEU HD1 H 0.700 0.005 2 1123 101 101 LEU HD2 H 0.820 0.007 2 1124 101 101 LEU C C 175.947 0.006 1 1125 101 101 LEU CA C 53.120 0.014 1 1126 101 101 LEU CB C 43.983 0.031 1 1127 101 101 LEU CG C 26.837 0.045 1 1128 101 101 LEU CD1 C 23.387 0.005 2 1129 101 101 LEU CD2 C 26.593 0.016 2 1130 101 101 LEU N N 119.746 0.017 1 1131 102 102 ALA H H 9.271 0.004 1 1132 102 102 ALA HA H 5.674 0.005 1 1133 102 102 ALA HB H 1.488 0.004 1 1134 102 102 ALA C C 174.940 0.005 1 1135 102 102 ALA CA C 49.706 0.013 1 1136 102 102 ALA CB C 25.004 0.023 1 1137 102 102 ALA N N 123.157 0.012 1 1138 103 103 ILE H H 7.872 0.004 1 1139 103 103 ILE HA H 4.772 0.006 1 1140 103 103 ILE HB H 1.342 0.003 1 1141 103 103 ILE HG12 H 0.618 0.008 2 1142 103 103 ILE HG13 H 1.439 0.004 2 1143 103 103 ILE HG2 H 0.656 0.003 1 1144 103 103 ILE HD1 H 0.557 0.005 1 1145 103 103 ILE C C 174.878 0.017 1 1146 103 103 ILE CA C 60.377 0.015 1 1147 103 103 ILE CB C 40.484 0.023 1 1148 103 103 ILE CG1 C 26.938 0.016 1 1149 103 103 ILE CG2 C 19.233 0.014 1 1150 103 103 ILE CD1 C 13.827 0.043 1 1151 103 103 ILE N N 117.973 0.020 1 1152 104 104 LYS H H 8.847 0.003 1 1153 104 104 LYS HA H 4.757 0.006 1 1154 104 104 LYS HB2 H 1.304 0.005 2 1155 104 104 LYS HB3 H 1.865 0.005 2 1156 104 104 LYS HG2 H 1.523 0.010 2 1157 104 104 LYS HG3 H 1.385 0.006 2 1158 104 104 LYS HD2 H 1.643 0.007 2 1159 104 104 LYS HD3 H 1.575 0.004 2 1160 104 104 LYS HE2 H 3.115 0.002 2 1161 104 104 LYS HE3 H 3.012 0.003 2 1162 104 104 LYS C C 175.779 0.000 1 1163 104 104 LYS CA C 53.998 0.028 1 1164 104 104 LYS CB C 36.541 0.033 1 1165 104 104 LYS CG C 24.680 0.035 1 1166 104 104 LYS CD C 29.161 0.033 1 1167 104 104 LYS CE C 41.120 0.030 1 1168 104 104 LYS N N 124.070 0.059 1 1169 105 105 ARG H H 8.872 0.003 1 1170 105 105 ARG HA H 4.374 0.005 1 1171 105 105 ARG HB2 H 1.623 0.006 2 1172 105 105 ARG HB3 H 1.715 0.005 2 1173 105 105 ARG HG2 H 1.638 0.003 2 1174 105 105 ARG HG3 H 1.527 0.006 2 1175 105 105 ARG HD2 H 3.102 0.007 1 1176 105 105 ARG HD3 H 3.102 0.007 1 1177 105 105 ARG HE H 7.398 0.003 1 1178 105 105 ARG C C 176.516 0.005 1 1179 105 105 ARG CA C 56.881 0.020 1 1180 105 105 ARG CB C 30.303 0.033 1 1181 105 105 ARG CG C 28.935 0.039 1 1182 105 105 ARG CD C 42.899 0.033 1 1183 105 105 ARG N N 121.909 0.017 1 1184 105 105 ARG NE N 84.663 0.020 1 1185 106 106 LYS H H 8.278 0.004 1 1186 106 106 LYS HA H 4.140 0.003 1 1187 106 106 LYS HB2 H 1.384 0.004 2 1188 106 106 LYS HB3 H 1.598 0.006 2 1189 106 106 LYS HG2 H 1.383 0.004 2 1190 106 106 LYS HG3 H 1.168 0.003 2 1191 106 106 LYS HD2 H 1.663 0.004 1 1192 106 106 LYS HD3 H 1.663 0.004 1 1193 106 106 LYS HE2 H 2.869 0.002 1 1194 106 106 LYS HE3 H 2.869 0.002 1 1195 106 106 LYS C C 174.406 0.000 1 1196 106 106 LYS CA C 54.996 0.011 1 1197 106 106 LYS CB C 32.678 0.026 1 1198 106 106 LYS CG C 25.284 0.024 1 1199 106 106 LYS CD C 29.392 0.028 1 1200 106 106 LYS CE C 41.929 0.005 1 1201 106 106 LYS N N 125.544 0.031 1 1202 107 107 PRO HA H 4.373 0.003 1 1203 107 107 PRO HB2 H 2.237 0.004 2 1204 107 107 PRO HB3 H 1.906 0.007 2 1205 107 107 PRO HG2 H 1.987 0.004 1 1206 107 107 PRO HG3 H 1.987 0.004 1 1207 107 107 PRO HD2 H 3.804 0.005 2 1208 107 107 PRO HD3 H 3.596 0.002 2 1209 107 107 PRO C C 175.829 0.001 1 1210 107 107 PRO CA C 63.277 0.005 1 1211 107 107 PRO CB C 31.924 0.008 1 1212 107 107 PRO CG C 27.224 0.019 1 1213 107 107 PRO CD C 50.789 0.013 1 1214 108 108 HIS H H 7.980 0.002 1 1215 108 108 HIS HA H 4.406 0.005 1 1216 108 108 HIS HB2 H 3.050 0.006 2 1217 108 108 HIS HB3 H 3.138 0.008 2 1218 108 108 HIS HD2 H 7.121 0.000 1 1219 108 108 HIS HE1 H 8.265 0.000 1 1220 108 108 HIS C C 179.223 0.000 1 1221 108 108 HIS CA C 57.024 0.008 1 1222 108 108 HIS CB C 30.427 0.004 1 1223 108 108 HIS CD2 C 119.942 0.000 1 1224 108 108 HIS CE1 C 136.443 0.000 1 1225 108 108 HIS N N 124.257 0.017 1 stop_ save_