data_15808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H, 13C and 15N resonance of the Calponin Homology-2 domain of alpha-actinin-4 ; _BMRB_accession_number 15808 _BMRB_flat_file_name bmr15808.str _Entry_type original _Submission_date 2008-06-17 _Accession_date 2008-06-17 _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 Chen Huang-Hui . . 2 Murchland Iain . . 3 Booker Grant W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 631 "13C chemical shifts" 443 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-18 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-10-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of the 1H, 13C and 15N resonances of the calponin homology-2 domain of alpha-actinin-4' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636903 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Huang-Hui . . 2 Murchland Iain . . 3 Booker Grant W. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 195 _Page_last 197 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-Actinin4 CH2 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CH2 domain' $alpha-Actinin4 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_alpha-Actinin4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-Actinin4 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSETSAKEGLLLWCQRKTAP YKNVNVQNFHISWKDGLAFN ALIHRHRPELIEYDKLRKDD PVTNLNNAFEVAEKYLDIPK MLDAEDIVNTARPDEKAIMT YVSSFYHAFSGAQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 THR 5 SER 6 ALA 7 LYS 8 GLU 9 GLY 10 LEU 11 LEU 12 LEU 13 TRP 14 CYS 15 GLN 16 ARG 17 LYS 18 THR 19 ALA 20 PRO 21 TYR 22 LYS 23 ASN 24 VAL 25 ASN 26 VAL 27 GLN 28 ASN 29 PHE 30 HIS 31 ILE 32 SER 33 TRP 34 LYS 35 ASP 36 GLY 37 LEU 38 ALA 39 PHE 40 ASN 41 ALA 42 LEU 43 ILE 44 HIS 45 ARG 46 HIS 47 ARG 48 PRO 49 GLU 50 LEU 51 ILE 52 GLU 53 TYR 54 ASP 55 LYS 56 LEU 57 ARG 58 LYS 59 ASP 60 ASP 61 PRO 62 VAL 63 THR 64 ASN 65 LEU 66 ASN 67 ASN 68 ALA 69 PHE 70 GLU 71 VAL 72 ALA 73 GLU 74 LYS 75 TYR 76 LEU 77 ASP 78 ILE 79 PRO 80 LYS 81 MET 82 LEU 83 ASP 84 ALA 85 GLU 86 ASP 87 ILE 88 VAL 89 ASN 90 THR 91 ALA 92 ARG 93 PRO 94 ASP 95 GLU 96 LYS 97 ALA 98 ILE 99 MET 100 THR 101 TYR 102 VAL 103 SER 104 SER 105 PHE 106 TYR 107 HIS 108 ALA 109 PHE 110 SER 111 GLY 112 ALA 113 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2R0O "Crystal Structure Of The Actin-Binding Domain Of Human Alpha-Actinin-4 Mutant(K255e)" 97.35 237 99.09 100.00 3.99e-74 DBJ BAA05644 "alpha-actinin [Gallus gallus]" 98.23 904 100.00 100.00 4.70e-70 DBJ BAA24447 "alpha actinin 4 [Homo sapiens]" 98.23 884 100.00 100.00 2.16e-70 DBJ BAE26366 "unnamed protein product [Mus musculus]" 98.23 912 100.00 100.00 2.49e-70 DBJ BAE29264 "unnamed protein product [Mus musculus]" 98.23 912 99.10 99.10 3.10e-69 DBJ BAG61782 "unnamed protein product [Homo sapiens]" 98.23 416 100.00 100.00 2.68e-73 EMBL CAC10069 "alpha-actinin 4 [Mus musculus]" 98.23 912 100.00 100.00 2.49e-70 EMBL CAH90431 "hypothetical protein [Pongo abelii]" 98.23 911 100.00 100.00 2.43e-70 GB AAC17470 "alpha actinin [Homo sapiens]" 98.23 912 100.00 100.00 2.26e-70 GB AAC53102 "alpha actinin [Rattus norvegicus]" 98.23 892 99.10 99.10 1.03e-69 GB AAF20064 "alpha-actinin 4 [Rattus norvegicus]" 98.23 911 99.10 99.10 8.67e-70 GB AAH05033 "Actinin, alpha 4 [Homo sapiens]" 98.23 911 100.00 100.00 2.71e-70 GB AAH13616 "Actinin alpha 4 [Mus musculus]" 98.23 912 100.00 100.00 2.49e-70 REF NP_001006810 "alpha-actinin-4 [Xenopus (Silurana) tropicalis]" 98.23 904 99.10 100.00 6.27e-70 REF NP_001087030 "actinin, alpha 4 [Xenopus laevis]" 98.23 904 99.10 100.00 6.79e-70 REF NP_001089864 "uncharacterized protein LOC734930 [Xenopus laevis]" 98.23 377 99.10 100.00 1.30e-73 REF NP_001091521 "alpha-actinin-4 [Bos taurus]" 98.23 911 100.00 100.00 2.55e-70 REF NP_001127286 "alpha-actinin-4 [Pongo abelii]" 98.23 911 100.00 100.00 2.43e-70 SP A5D7D1 "RecName: Full=Alpha-actinin-4; AltName: Full=Non-muscle alpha-actinin 4" 98.23 911 100.00 100.00 2.55e-70 SP O43707 "RecName: Full=Alpha-actinin-4; AltName: Full=Non-muscle alpha-actinin 4" 98.23 911 100.00 100.00 2.71e-70 SP P57780 "RecName: Full=Alpha-actinin-4; AltName: Full=Non-muscle alpha-actinin 4" 98.23 912 100.00 100.00 2.49e-70 SP Q5RCS6 "RecName: Full=Alpha-actinin-4; AltName: Full=Non-muscle alpha-actinin 4" 98.23 911 100.00 100.00 2.43e-70 SP Q90734 "RecName: Full=Alpha-actinin-4; AltName: Full=Non-muscle alpha-actinin 4" 98.23 904 100.00 100.00 4.70e-70 TPG DAA19939 "TPA: alpha-actinin-4 [Bos taurus]" 98.23 911 100.00 100.00 2.55e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-Actinin4 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $alpha-Actinin4 'recombinant technology' . Escherichia coli BL21 pGEX-4T2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-Actinin4 3 mM '[U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_15N_13C_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-Actinin4 3 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_D2O_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-Actinin4 3 mM '[U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-Actinin4 3 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.0.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 4.1c loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_sample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $unlabelled save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D2O_sample save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N_13C_sample save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N_13C_sample save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_13C_sample save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C_sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N_13C_sample save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_sample save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N_sample 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' 0.02 . M 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 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $15N_sample $unlabelled $D2O_sample $15N_13C_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CH2 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 3 3 GLU HA H 4.372 0.002 1 2 3 3 GLU HB2 H 2.028 0.003 2 3 3 3 GLU HB3 H 2.121 0.003 2 4 3 3 GLU HG2 H 2.303 0.001 2 5 3 3 GLU HG3 H 2.342 0.003 2 6 3 3 GLU C C 177.229 0.001 1 7 3 3 GLU CA C 57.652 0.022 1 8 3 3 GLU CB C 30.084 0.052 1 9 3 3 GLU CG C 35.579 0.001 1 10 4 4 THR H H 8.223 0.003 1 11 4 4 THR HA H 4.325 0.003 1 12 4 4 THR HB H 4.247 0.004 1 13 4 4 THR HG2 H 1.235 0.003 1 14 4 4 THR C C 175.017 0.001 1 15 4 4 THR CA C 62.905 0.030 1 16 4 4 THR CB C 69.726 0.021 1 17 4 4 THR CG2 C 21.496 0.027 1 18 4 4 THR N N 115.083 0.051 1 19 6 6 ALA HA H 4.231 0.007 1 20 6 6 ALA HB H 1.416 0.010 1 21 6 6 ALA C C 179.107 0.012 1 22 6 6 ALA CA C 54.111 0.026 1 23 6 6 ALA CB C 18.755 0.055 1 24 7 7 LYS H H 8.170 0.011 1 25 7 7 LYS HA H 4.013 0.007 1 26 7 7 LYS HB2 H 1.896 0.005 1 27 7 7 LYS HD2 H 1.602 0.004 2 28 7 7 LYS HD3 H 1.761 0.008 2 29 7 7 LYS HE2 H 3.063 0.005 1 30 7 7 LYS HG2 H 1.492 0.007 1 31 7 7 LYS C C 177.539 0.006 1 32 7 7 LYS CA C 59.496 0.054 1 33 7 7 LYS CB C 33.335 0.045 1 34 7 7 LYS CD C 25.181 0.086 1 35 7 7 LYS CE C 42.294 0.054 1 36 7 7 LYS CG C 29.858 0.088 1 37 7 7 LYS N N 120.155 0.050 1 38 8 8 GLU H H 8.329 0.004 1 39 8 8 GLU HA H 4.109 0.006 1 40 8 8 GLU HB2 H 2.118 0.007 1 41 8 8 GLU HG2 H 2.386 0.006 1 42 8 8 GLU C C 179.113 0.012 1 43 8 8 GLU CA C 59.329 0.052 1 44 8 8 GLU CB C 29.874 0.106 1 45 8 8 GLU CG C 36.957 0.001 1 46 8 8 GLU N N 119.219 0.056 1 47 9 9 GLY H H 8.387 0.014 1 48 9 9 GLY HA2 H 3.943 0.004 2 49 9 9 GLY HA3 H 4.006 0.004 2 50 9 9 GLY C C 176.372 0.004 1 51 9 9 GLY CA C 46.973 0.030 1 52 9 9 GLY N N 107.830 0.048 1 53 10 10 LEU H H 8.119 0.006 1 54 10 10 LEU HA H 4.248 0.007 1 55 10 10 LEU HB2 H 1.486 0.006 2 56 10 10 LEU HB3 H 1.946 0.006 2 57 10 10 LEU HD1 H 0.506 0.004 2 58 10 10 LEU HD2 H 0.668 0.004 2 59 10 10 LEU HG H 1.725 0.003 1 60 10 10 LEU C C 179.563 0.002 1 61 10 10 LEU CA C 57.810 0.048 1 62 10 10 LEU CB C 42.117 0.030 1 63 10 10 LEU CD1 C 26.056 0.001 2 64 10 10 LEU CD2 C 23.533 0.001 2 65 10 10 LEU CG C 27.284 0.001 1 66 10 10 LEU N N 124.293 0.053 1 67 11 11 LEU H H 8.759 0.009 1 68 11 11 LEU HA H 3.970 0.005 1 69 11 11 LEU HB2 H 1.600 0.005 2 70 11 11 LEU HB3 H 1.930 0.006 2 71 11 11 LEU HD1 H 0.092 0.005 2 72 11 11 LEU HD2 H 0.608 0.004 2 73 11 11 LEU HG H 1.239 0.005 1 74 11 11 LEU C C 178.598 0.004 1 75 11 11 LEU CA C 59.175 0.064 1 76 11 11 LEU CB C 41.294 0.053 1 77 11 11 LEU CD1 C 22.890 0.001 2 78 11 11 LEU CD2 C 25.391 0.001 2 79 11 11 LEU CG C 26.641 0.001 1 80 11 11 LEU N N 122.427 0.051 1 81 12 12 LEU H H 8.078 0.006 1 82 12 12 LEU HA H 4.282 0.004 1 83 12 12 LEU HB2 H 1.822 0.008 1 84 12 12 LEU HD1 H 0.999 0.003 2 85 12 12 LEU HD2 H 1.020 0.005 2 86 12 12 LEU HG H 1.766 0.006 1 87 12 12 LEU C C 179.385 0.002 1 88 12 12 LEU CA C 58.183 0.032 1 89 12 12 LEU CB C 42.125 0.031 1 90 12 12 LEU CD2 C 24.519 0.019 1 91 12 12 LEU CG C 27.038 0.001 1 92 12 12 LEU N N 119.384 0.035 1 93 13 13 TRP H H 8.235 0.006 1 94 13 13 TRP HA H 4.308 0.003 1 95 13 13 TRP HB2 H 3.513 0.007 2 96 13 13 TRP HB3 H 3.853 0.008 2 97 13 13 TRP HD1 H 7.659 0.010 1 98 13 13 TRP HE1 H 10.727 0.014 1 99 13 13 TRP HE3 H 8.183 0.005 1 100 13 13 TRP HH2 H 7.136 0.004 1 101 13 13 TRP HZ2 H 7.538 0.011 1 102 13 13 TRP HZ3 H 7.219 0.004 1 103 13 13 TRP C C 178.130 0.003 1 104 13 13 TRP CA C 63.050 0.077 1 105 13 13 TRP CB C 28.619 0.040 1 106 13 13 TRP N N 120.681 0.045 1 107 13 13 TRP NE1 N 131.241 0.001 1 108 14 14 CYS H H 8.817 0.008 1 109 14 14 CYS HA H 3.796 0.010 1 110 14 14 CYS HB2 H 2.629 0.006 2 111 14 14 CYS HB3 H 3.675 0.013 2 112 14 14 CYS C C 178.881 0.015 1 113 14 14 CYS CA C 64.723 0.075 1 114 14 14 CYS CB C 28.139 0.047 1 115 14 14 CYS N N 115.858 0.061 1 116 15 15 GLN H H 8.832 0.004 1 117 15 15 GLN HA H 3.669 0.008 1 118 15 15 GLN HB2 H 1.884 0.006 2 119 15 15 GLN HB3 H 2.479 0.006 2 120 15 15 GLN HE21 H 6.643 0.011 1 121 15 15 GLN HE22 H 7.393 0.005 1 122 15 15 GLN HG2 H 2.462 0.010 2 123 15 15 GLN HG3 H 2.540 0.005 2 124 15 15 GLN C C 178.160 0.006 1 125 15 15 GLN CA C 59.885 0.057 1 126 15 15 GLN CB C 27.903 0.019 1 127 15 15 GLN CG C 34.380 0.001 1 128 15 15 GLN N N 121.776 0.047 1 129 15 15 GLN NE2 N 108.363 0.004 1 130 16 16 ARG H H 8.605 0.004 1 131 16 16 ARG HA H 4.085 0.009 1 132 16 16 ARG HB2 H 1.874 0.004 2 133 16 16 ARG HB3 H 1.979 0.008 2 134 16 16 ARG HD2 H 3.250 0.006 1 135 16 16 ARG HG2 H 1.681 0.011 2 136 16 16 ARG HG3 H 1.876 0.003 2 137 16 16 ARG C C 180.628 0.016 1 138 16 16 ARG CA C 59.568 0.059 1 139 16 16 ARG CB C 30.450 0.038 1 140 16 16 ARG CD C 43.765 0.029 1 141 16 16 ARG CG C 27.885 0.087 1 142 16 16 ARG N N 119.616 0.044 1 143 17 17 LYS H H 8.251 0.009 1 144 17 17 LYS HA H 3.961 0.007 1 145 17 17 LYS HB2 H 1.260 0.014 2 146 17 17 LYS HB3 H 1.439 0.003 2 147 17 17 LYS HD2 H 1.157 0.005 2 148 17 17 LYS HD3 H 1.416 0.007 2 149 17 17 LYS HE2 H 2.799 0.006 2 150 17 17 LYS HE3 H 3.041 0.006 2 151 17 17 LYS HG2 H 0.219 0.008 2 152 17 17 LYS HG3 H 0.855 0.008 2 153 17 17 LYS C C 176.849 0.002 1 154 17 17 LYS CA C 56.273 0.037 1 155 17 17 LYS CB C 32.460 0.021 1 156 17 17 LYS CD C 27.279 0.031 1 157 17 17 LYS CE C 42.067 0.041 1 158 17 17 LYS CG C 22.969 0.076 1 159 17 17 LYS N N 115.611 0.039 1 160 18 18 THR H H 7.329 0.004 1 161 18 18 THR HA H 4.603 0.005 1 162 18 18 THR HB H 4.337 0.007 1 163 18 18 THR HG2 H 0.918 0.005 1 164 18 18 THR C C 174.895 0.001 1 165 18 18 THR CA C 61.173 0.066 1 166 18 18 THR CB C 69.916 0.098 1 167 18 18 THR CG2 C 20.929 0.083 1 168 18 18 THR N N 101.781 0.092 1 169 19 19 ALA H H 7.136 0.006 1 170 19 19 ALA HA H 4.236 0.003 1 171 19 19 ALA HB H 1.488 0.001 1 172 19 19 ALA C C 175.601 0.001 1 173 19 19 ALA CA C 56.379 0.078 1 174 19 19 ALA CB C 16.648 0.001 1 175 19 19 ALA N N 127.769 0.047 1 176 20 20 PRO HA H 4.261 0.001 1 177 20 20 PRO HB2 H 0.889 0.008 2 178 20 20 PRO HB3 H 2.011 0.005 2 179 20 20 PRO HD2 H 3.210 0.006 2 180 20 20 PRO HD3 H 3.498 0.005 2 181 20 20 PRO HG2 H 1.484 0.005 2 182 20 20 PRO HG3 H 1.709 0.011 2 183 20 20 PRO C C 175.764 0.001 1 184 20 20 PRO CA C 64.854 0.063 1 185 20 20 PRO CB C 31.382 0.013 1 186 20 20 PRO CD C 51.395 0.037 1 187 20 20 PRO CG C 27.616 0.058 1 188 21 21 TYR H H 7.544 0.003 1 189 21 21 TYR HA H 4.210 0.005 1 190 21 21 TYR HB2 H 2.684 0.006 2 191 21 21 TYR HB3 H 2.877 0.005 2 192 21 21 TYR HD1 H 6.514 0.004 3 193 21 21 TYR HD2 H 6.514 0.004 3 194 21 21 TYR HE1 H 6.279 0.005 3 195 21 21 TYR HE2 H 6.279 0.005 3 196 21 21 TYR C C 175.896 0.034 1 197 21 21 TYR CA C 57.521 0.099 1 198 21 21 TYR CB C 37.309 0.044 1 199 21 21 TYR N N 118.191 0.041 1 200 22 22 LYS H H 8.542 0.015 1 201 22 22 LYS HA H 4.187 0.004 1 202 22 22 LYS HB2 H 1.805 0.008 2 203 22 22 LYS HB3 H 1.928 0.006 2 204 22 22 LYS HD2 H 1.667 0.004 1 205 22 22 LYS HE2 H 2.982 0.005 1 206 22 22 LYS HG2 H 1.509 0.005 1 207 22 22 LYS C C 176.703 0.025 1 208 22 22 LYS CA C 57.929 0.051 1 209 22 22 LYS CB C 31.964 0.026 1 210 22 22 LYS CD C 28.651 0.082 1 211 22 22 LYS CE C 42.215 0.001 1 212 22 22 LYS CG C 24.930 0.037 1 213 22 22 LYS N N 122.713 0.044 1 214 23 23 ASN H H 8.072 0.003 1 215 23 23 ASN HA H 4.630 0.006 1 216 23 23 ASN HB2 H 2.813 0.010 2 217 23 23 ASN HB3 H 3.136 0.010 2 218 23 23 ASN HD21 H 6.676 0.004 1 219 23 23 ASN HD22 H 7.716 0.015 1 220 23 23 ASN C C 173.282 0.001 1 221 23 23 ASN CA C 51.937 0.029 1 222 23 23 ASN CB C 37.164 0.068 1 223 23 23 ASN N N 114.159 0.041 1 224 23 23 ASN ND2 N 110.976 0.035 1 225 24 24 VAL H H 7.498 0.004 1 226 24 24 VAL HA H 3.878 0.005 1 227 24 24 VAL HB H 1.925 0.005 1 228 24 24 VAL HG1 H 0.676 0.003 2 229 24 24 VAL HG2 H 0.699 0.005 2 230 24 24 VAL C C 174.197 0.001 1 231 24 24 VAL CA C 61.236 0.053 1 232 24 24 VAL CB C 34.962 0.060 1 233 24 24 VAL CG2 C 22.898 0.026 1 234 24 24 VAL N N 118.844 0.026 1 235 25 25 ASN H H 8.740 0.009 1 236 25 25 ASN HA H 4.594 0.007 1 237 25 25 ASN HB2 H 2.601 0.007 2 238 25 25 ASN HB3 H 2.681 0.004 2 239 25 25 ASN HD21 H 6.680 0.013 1 240 25 25 ASN HD22 H 7.446 0.015 1 241 25 25 ASN C C 174.181 0.017 1 242 25 25 ASN CA C 52.568 0.054 1 243 25 25 ASN CB C 39.048 0.069 1 244 25 25 ASN N N 123.698 0.054 1 245 25 25 ASN ND2 N 110.129 0.025 1 246 26 26 VAL H H 9.088 0.008 1 247 26 26 VAL HA H 3.292 0.007 1 248 26 26 VAL HB H 1.597 0.005 1 249 26 26 VAL HG1 H 0.110 0.006 2 250 26 26 VAL HG2 H 0.654 0.005 2 251 26 26 VAL C C 175.203 0.006 1 252 26 26 VAL CA C 64.538 0.072 1 253 26 26 VAL CB C 31.257 0.068 1 254 26 26 VAL CG1 C 21.325 0.099 2 255 26 26 VAL CG2 C 22.221 0.042 2 256 26 26 VAL N N 124.898 0.041 1 257 27 27 GLN H H 8.147 0.017 1 258 27 27 GLN HA H 4.219 0.003 1 259 27 27 GLN HB2 H 1.450 0.006 2 260 27 27 GLN HB3 H 2.332 0.005 2 261 27 27 GLN HE21 H 6.761 0.008 1 262 27 27 GLN HE22 H 7.599 0.014 1 263 27 27 GLN HG2 H 1.968 0.006 2 264 27 27 GLN HG3 H 2.167 0.008 2 265 27 27 GLN C C 173.885 0.013 1 266 27 27 GLN CA C 54.866 0.034 1 267 27 27 GLN CB C 32.288 0.054 1 268 27 27 GLN CG C 32.853 0.073 1 269 27 27 GLN N N 125.164 0.073 1 270 27 27 GLN NE2 N 113.011 0.025 1 271 28 28 ASN H H 7.541 0.003 1 272 28 28 ASN HA H 4.251 0.005 1 273 28 28 ASN HB2 H 2.041 0.006 2 274 28 28 ASN HB3 H 2.975 0.012 2 275 28 28 ASN HD21 H 6.134 0.003 1 276 28 28 ASN HD22 H 8.015 0.014 1 277 28 28 ASN C C 173.691 0.016 1 278 28 28 ASN CA C 52.071 0.056 1 279 28 28 ASN CB C 39.686 0.063 1 280 28 28 ASN N N 112.714 0.043 1 281 28 28 ASN ND2 N 118.735 0.057 1 282 29 29 PHE H H 9.337 0.012 1 283 29 29 PHE HA H 5.176 0.005 1 284 29 29 PHE HB2 H 2.699 0.006 2 285 29 29 PHE HB3 H 3.776 0.004 2 286 29 29 PHE HD1 H 6.996 0.003 3 287 29 29 PHE HD2 H 6.996 0.003 3 288 29 29 PHE HE1 H 7.421 0.005 3 289 29 29 PHE HE2 H 7.421 0.005 3 290 29 29 PHE HZ H 6.983 0.001 1 291 29 29 PHE C C 171.870 0.004 1 292 29 29 PHE CA C 58.955 0.045 1 293 29 29 PHE CB C 38.879 0.037 1 294 29 29 PHE N N 116.571 0.043 1 295 30 30 HIS H H 8.534 0.005 1 296 30 30 HIS HA H 5.040 0.005 1 297 30 30 HIS HB2 H 3.044 0.009 2 298 30 30 HIS HB3 H 3.105 0.005 2 299 30 30 HIS HD2 H 7.153 0.004 1 300 30 30 HIS HE1 H 7.829 0.007 1 301 30 30 HIS C C 176.889 0.001 1 302 30 30 HIS CA C 57.122 0.051 1 303 30 30 HIS CB C 31.910 0.068 1 304 30 30 HIS N N 112.608 0.047 1 305 31 31 ILE HA H 3.934 0.003 1 306 31 31 ILE HB H 2.248 0.004 1 307 31 31 ILE HD1 H 1.132 0.004 1 308 31 31 ILE HG12 H 1.743 0.006 2 309 31 31 ILE HG13 H 1.940 0.009 2 310 31 31 ILE HG2 H 1.361 0.005 1 311 31 31 ILE C C 178.515 0.006 1 312 31 31 ILE CA C 66.562 0.069 1 313 31 31 ILE CB C 39.150 0.020 1 314 31 31 ILE CD1 C 14.297 0.001 1 315 31 31 ILE CG1 C 28.286 0.001 1 316 31 31 ILE CG2 C 19.070 0.030 1 317 32 32 SER H H 9.417 0.006 1 318 32 32 SER HA H 4.377 0.007 1 319 32 32 SER HB2 H 3.491 0.006 2 320 32 32 SER HB3 H 3.645 0.006 2 321 32 32 SER C C 173.728 0.006 1 322 32 32 SER CA C 61.959 0.050 1 323 32 32 SER CB C 64.305 0.076 1 324 32 32 SER N N 117.330 0.056 1 325 33 33 TRP H H 8.255 0.005 1 326 33 33 TRP HA H 4.224 0.007 1 327 33 33 TRP HB2 H 2.926 0.004 2 328 33 33 TRP HB3 H 3.415 0.006 2 329 33 33 TRP HD1 H 6.971 0.004 1 330 33 33 TRP HE1 H 10.131 0.006 1 331 33 33 TRP HE3 H 5.672 0.004 1 332 33 33 TRP HH2 H 6.950 0.003 1 333 33 33 TRP HZ2 H 7.251 0.004 1 334 33 33 TRP HZ3 H 6.060 0.003 1 335 33 33 TRP C C 177.118 0.003 1 336 33 33 TRP CA C 57.558 0.055 1 337 33 33 TRP CB C 29.538 0.045 1 338 33 33 TRP N N 119.805 0.046 1 339 33 33 TRP NE1 N 128.971 0.001 1 340 34 34 LYS H H 7.393 0.005 1 341 34 34 LYS HA H 3.977 0.006 1 342 34 34 LYS HB2 H 1.912 0.006 2 343 34 34 LYS HB3 H 2.081 0.005 2 344 34 34 LYS HD2 H 1.814 0.002 1 345 34 34 LYS HE2 H 3.242 0.006 2 346 34 34 LYS HE3 H 3.388 0.005 2 347 34 34 LYS HG2 H 1.741 0.002 1 348 34 34 LYS C C 175.197 0.005 1 349 34 34 LYS CA C 59.950 0.068 1 350 34 34 LYS CB C 34.168 0.017 1 351 34 34 LYS CE C 41.753 0.047 1 352 34 34 LYS CG C 25.920 0.039 1 353 34 34 LYS N N 120.179 0.035 1 354 35 35 ASP H H 7.868 0.011 1 355 35 35 ASP HA H 4.769 0.007 1 356 35 35 ASP HB2 H 2.575 0.005 2 357 35 35 ASP HB3 H 3.368 0.004 2 358 35 35 ASP C C 177.169 0.007 1 359 35 35 ASP CA C 53.785 0.027 1 360 35 35 ASP CB C 40.660 0.011 1 361 35 35 ASP N N 111.105 0.040 1 362 36 36 GLY H H 7.507 0.003 1 363 36 36 GLY HA2 H 4.072 0.005 2 364 36 36 GLY HA3 H 4.134 0.003 2 365 36 36 GLY C C 175.666 0.003 1 366 36 36 GLY CA C 47.451 0.049 1 367 36 36 GLY N N 103.065 0.037 1 368 37 37 LEU H H 8.903 0.010 1 369 37 37 LEU HA H 3.933 0.005 1 370 37 37 LEU HB2 H 1.510 0.006 2 371 37 37 LEU HB3 H 1.880 0.006 2 372 37 37 LEU HD1 H 0.362 0.005 2 373 37 37 LEU HD2 H 0.677 0.005 2 374 37 37 LEU HG H 1.255 0.005 1 375 37 37 LEU C C 178.708 0.002 1 376 37 37 LEU CA C 59.297 0.043 1 377 37 37 LEU CB C 39.838 0.022 1 378 37 37 LEU CD1 C 23.413 0.048 2 379 37 37 LEU CD2 C 25.917 0.047 2 380 37 37 LEU CG C 27.273 0.060 1 381 37 37 LEU N N 124.814 0.046 1 382 38 38 ALA H H 8.858 0.006 1 383 38 38 ALA HA H 3.634 0.003 1 384 38 38 ALA HB H 0.293 0.004 1 385 38 38 ALA C C 179.300 0.013 1 386 38 38 ALA CA C 56.401 0.056 1 387 38 38 ALA CB C 17.342 0.018 1 388 38 38 ALA N N 121.280 0.036 1 389 39 39 PHE H H 8.307 0.015 1 390 39 39 PHE HA H 4.476 0.006 1 391 39 39 PHE HB2 H 2.981 0.007 2 392 39 39 PHE HB3 H 3.295 0.004 2 393 39 39 PHE HD1 H 7.399 0.003 3 394 39 39 PHE HD2 H 7.399 0.003 3 395 39 39 PHE HE1 H 7.215 0.003 3 396 39 39 PHE HE2 H 7.215 0.003 3 397 39 39 PHE HZ H 7.276 0.003 1 398 39 39 PHE C C 177.992 0.008 1 399 39 39 PHE CA C 63.107 0.055 1 400 39 39 PHE CB C 41.055 0.056 1 401 39 39 PHE N N 113.730 0.046 1 402 40 40 ASN H H 7.291 0.004 1 403 40 40 ASN HA H 4.354 0.006 1 404 40 40 ASN HB2 H 2.446 0.005 2 405 40 40 ASN HB3 H 2.922 0.004 2 406 40 40 ASN HD21 H 7.419 0.005 1 407 40 40 ASN HD22 H 7.748 0.012 1 408 40 40 ASN C C 176.839 0.007 1 409 40 40 ASN CA C 58.370 0.083 1 410 40 40 ASN CB C 41.545 0.032 1 411 40 40 ASN N N 114.523 0.045 1 412 40 40 ASN ND2 N 114.621 0.037 1 413 41 41 ALA H H 9.251 0.011 1 414 41 41 ALA HA H 3.045 0.006 1 415 41 41 ALA HB H 0.530 0.004 1 416 41 41 ALA C C 177.991 0.009 1 417 41 41 ALA CA C 55.569 0.087 1 418 41 41 ALA CB C 17.630 0.004 1 419 41 41 ALA N N 124.487 0.046 1 420 42 42 LEU H H 8.064 0.009 1 421 42 42 LEU HA H 3.722 0.006 1 422 42 42 LEU HB2 H 1.783 0.006 2 423 42 42 LEU HB3 H 2.064 0.005 2 424 42 42 LEU HD1 H 1.011 0.006 2 425 42 42 LEU HD2 H 1.163 0.005 2 426 42 42 LEU HG H 1.987 0.004 1 427 42 42 LEU C C 179.079 0.005 1 428 42 42 LEU CA C 58.062 0.053 1 429 42 42 LEU CB C 43.669 0.015 1 430 42 42 LEU CD1 C 24.850 0.080 2 431 42 42 LEU CD2 C 25.558 0.063 2 432 42 42 LEU CG C 27.277 0.065 1 433 42 42 LEU N N 115.292 0.052 1 434 43 43 ILE H H 7.343 0.005 1 435 43 43 ILE HA H 3.959 0.003 1 436 43 43 ILE HB H 2.039 0.005 1 437 43 43 ILE HD1 H 1.090 0.004 1 438 43 43 ILE HG12 H 1.009 0.005 2 439 43 43 ILE HG13 H 2.408 0.006 2 440 43 43 ILE HG2 H 1.214 0.004 1 441 43 43 ILE C C 177.189 0.003 1 442 43 43 ILE CA C 66.091 0.073 1 443 43 43 ILE CB C 39.186 0.040 1 444 43 43 ILE CD1 C 18.457 0.001 1 445 43 43 ILE CG1 C 29.211 0.001 1 446 43 43 ILE CG2 C 14.473 0.001 1 447 43 43 ILE N N 115.961 0.063 1 448 44 44 HIS H H 8.957 0.008 1 449 44 44 HIS HA H 3.712 0.006 1 450 44 44 HIS HB2 H 2.970 0.006 1 451 44 44 HIS HD2 H 8.174 0.005 1 452 44 44 HIS HE1 H 7.709 0.007 1 453 44 44 HIS C C 175.470 0.008 1 454 44 44 HIS CA C 61.184 0.059 1 455 44 44 HIS CB C 31.577 0.079 1 456 44 44 HIS N N 122.631 0.065 1 457 45 45 ARG H H 8.459 0.011 1 458 45 45 ARG HA H 3.927 0.004 1 459 45 45 ARG HB2 H 1.394 0.008 2 460 45 45 ARG HB3 H 2.113 0.010 2 461 45 45 ARG HD2 H 3.118 0.005 2 462 45 45 ARG HD3 H 3.403 0.005 2 463 45 45 ARG HG2 H 0.771 0.007 2 464 45 45 ARG HG3 H 1.631 0.007 2 465 45 45 ARG C C 176.366 0.008 1 466 45 45 ARG CA C 56.495 0.052 1 467 45 45 ARG CB C 29.437 0.023 1 468 45 45 ARG CD C 42.383 0.043 1 469 45 45 ARG CG C 26.750 0.056 1 470 45 45 ARG N N 116.258 0.041 1 471 46 46 HIS H H 7.005 0.003 1 472 46 46 HIS HA H 4.313 0.004 1 473 46 46 HIS HB2 H 1.835 0.009 2 474 46 46 HIS HB3 H 2.899 0.008 2 475 46 46 HIS HD2 H 6.938 0.010 1 476 46 46 HIS HE1 H 7.094 0.001 1 477 46 46 HIS C C 175.151 0.012 1 478 46 46 HIS CA C 59.062 0.042 1 479 46 46 HIS CB C 31.332 0.069 1 480 46 46 HIS N N 113.598 0.033 1 481 47 47 ARG H H 8.712 0.007 1 482 47 47 ARG HA H 4.876 0.007 1 483 47 47 ARG HB2 H 1.725 0.004 1 484 47 47 ARG HD2 H 3.456 0.002 1 485 47 47 ARG HG2 H 1.454 0.005 2 486 47 47 ARG HG3 H 1.751 0.005 2 487 47 47 ARG C C 172.478 0.001 1 488 47 47 ARG CA C 51.513 0.017 1 489 47 47 ARG CB C 30.200 0.020 1 490 47 47 ARG CD C 41.081 0.012 1 491 47 47 ARG CG C 25.808 0.079 1 492 47 47 ARG N N 119.617 0.054 1 493 48 48 PRO HA H 4.104 0.006 1 494 48 48 PRO HB2 H 1.581 0.006 2 495 48 48 PRO HB3 H 1.774 0.004 2 496 48 48 PRO HD2 H 3.108 0.007 2 497 48 48 PRO HD3 H 3.678 0.005 2 498 48 48 PRO HG2 H 1.862 0.005 2 499 48 48 PRO HG3 H 1.922 0.005 2 500 48 48 PRO C C 177.723 0.001 1 501 48 48 PRO CA C 65.266 0.181 1 502 48 48 PRO CB C 31.027 0.025 1 503 48 48 PRO CD C 50.212 0.117 1 504 48 48 PRO CG C 27.259 0.040 1 505 49 49 GLU H H 9.881 0.004 1 506 49 49 GLU HA H 4.299 0.006 1 507 49 49 GLU HB2 H 2.027 0.009 1 508 49 49 GLU HG2 H 2.458 0.010 1 509 49 49 GLU C C 177.596 0.011 1 510 49 49 GLU CA C 57.605 0.043 1 511 49 49 GLU CB C 27.740 0.087 1 512 49 49 GLU CG C 35.533 0.001 1 513 49 49 GLU N N 118.244 0.033 1 514 50 50 LEU H H 7.912 0.009 1 515 50 50 LEU HA H 4.239 0.007 1 516 50 50 LEU HB2 H 1.461 0.005 2 517 50 50 LEU HB3 H 1.851 0.003 2 518 50 50 LEU HD1 H 0.193 0.006 2 519 50 50 LEU HD2 H 0.620 0.008 2 520 50 50 LEU HG H 1.423 0.005 1 521 50 50 LEU C C 176.547 0.007 1 522 50 50 LEU CA C 55.336 0.063 1 523 50 50 LEU CB C 43.354 0.026 1 524 50 50 LEU CD1 C 20.716 0.049 2 525 50 50 LEU CD2 C 25.511 0.033 2 526 50 50 LEU CG C 26.781 0.018 1 527 50 50 LEU N N 118.297 0.024 1 528 51 51 ILE H H 7.111 0.003 1 529 51 51 ILE HA H 4.565 0.006 1 530 51 51 ILE HB H 2.087 0.004 1 531 51 51 ILE HD1 H 1.139 0.004 1 532 51 51 ILE HG12 H 1.499 0.005 2 533 51 51 ILE HG13 H 1.685 0.006 2 534 51 51 ILE HG2 H 0.997 0.006 1 535 51 51 ILE C C 175.008 0.001 1 536 51 51 ILE CA C 57.450 0.073 1 537 51 51 ILE CB C 42.181 0.039 1 538 51 51 ILE CD1 C 16.408 0.001 1 539 51 51 ILE CG1 C 26.042 0.042 1 540 51 51 ILE CG2 C 10.935 0.033 1 541 51 51 ILE N N 115.821 0.062 1 542 52 52 GLU H H 8.997 0.016 1 543 52 52 GLU HA H 4.748 0.011 1 544 52 52 GLU HB2 H 1.998 0.006 1 545 52 52 GLU HG2 H 2.195 0.007 2 546 52 52 GLU HG3 H 2.333 0.007 2 547 52 52 GLU C C 176.930 0.001 1 548 52 52 GLU CA C 54.388 0.065 1 549 52 52 GLU CB C 27.771 0.079 1 550 52 52 GLU CG C 36.549 0.041 1 551 52 52 GLU N N 128.940 0.027 1 552 53 53 TYR H H 7.451 0.008 1 553 53 53 TYR HA H 3.368 0.004 1 554 53 53 TYR HB2 H 2.155 0.007 2 555 53 53 TYR HB3 H 2.386 0.005 2 556 53 53 TYR HD1 H 6.548 0.002 3 557 53 53 TYR HD2 H 6.548 0.002 3 558 53 53 TYR HE1 H 6.668 0.005 3 559 53 53 TYR HE2 H 6.668 0.005 3 560 53 53 TYR C C 177.096 0.017 1 561 53 53 TYR CA C 63.282 0.077 1 562 53 53 TYR CB C 38.893 0.056 1 563 53 53 TYR N N 124.049 0.054 1 564 54 54 ASP H H 8.592 0.008 1 565 54 54 ASP HA H 4.290 0.007 1 566 54 54 ASP HB2 H 2.652 0.010 2 567 54 54 ASP HB3 H 2.731 0.006 2 568 54 54 ASP C C 176.592 0.026 1 569 54 54 ASP CA C 56.088 0.049 1 570 54 54 ASP CB C 40.409 0.060 1 571 54 54 ASP N N 114.420 0.029 1 572 55 55 LYS H H 7.246 0.004 1 573 55 55 LYS HA H 4.217 0.005 1 574 55 55 LYS HB2 H 1.747 0.004 2 575 55 55 LYS HB3 H 1.933 0.003 2 576 55 55 LYS HD2 H 1.432 0.003 1 577 55 55 LYS HE2 H 2.958 0.001 1 578 55 55 LYS HG2 H 1.361 0.007 1 579 55 55 LYS C C 177.121 0.006 1 580 55 55 LYS CA C 56.346 0.095 1 581 55 55 LYS CB C 33.498 0.047 1 582 55 55 LYS CE C 42.346 0.001 1 583 55 55 LYS CG C 25.469 0.001 1 584 55 55 LYS N N 116.339 0.051 1 585 56 56 LEU H H 7.158 0.006 1 586 56 56 LEU HA H 4.255 0.005 1 587 56 56 LEU HB2 H 0.932 0.008 2 588 56 56 LEU HB3 H 1.167 0.006 2 589 56 56 LEU HD1 H 0.488 0.004 2 590 56 56 LEU HD2 H 0.668 0.004 2 591 56 56 LEU HG H 1.486 0.006 1 592 56 56 LEU C C 177.435 0.004 1 593 56 56 LEU CA C 55.036 0.026 1 594 56 56 LEU CB C 40.965 0.039 1 595 56 56 LEU CD1 C 26.569 0.001 2 596 56 56 LEU CD2 C 20.944 0.008 2 597 56 56 LEU CG C 26.143 0.043 1 598 56 56 LEU N N 119.889 0.049 1 599 57 57 ARG H H 8.984 0.006 1 600 57 57 ARG HA H 4.576 0.007 1 601 57 57 ARG HB2 H 1.820 0.007 2 602 57 57 ARG HB3 H 1.983 0.006 2 603 57 57 ARG HD2 H 3.274 0.005 1 604 57 57 ARG HG2 H 1.593 0.006 2 605 57 57 ARG HG3 H 1.708 0.006 2 606 57 57 ARG C C 177.587 0.001 1 607 57 57 ARG CA C 54.639 0.063 1 608 57 57 ARG CB C 33.140 0.028 1 609 57 57 ARG CD C 43.607 0.048 1 610 57 57 ARG CG C 27.170 0.045 1 611 57 57 ARG N N 122.683 0.025 1 612 58 58 LYS HA H 3.674 0.003 1 613 58 58 LYS HB2 H 1.814 0.005 1 614 58 58 LYS HD2 H 1.675 0.005 1 615 58 58 LYS HE2 H 3.022 0.004 1 616 58 58 LYS HG2 H 1.460 0.008 1 617 58 58 LYS C C 175.251 0.021 1 618 58 58 LYS CA C 59.429 0.064 1 619 58 58 LYS CB C 33.016 0.034 1 620 58 58 LYS CD C 29.072 0.001 1 621 58 58 LYS CE C 42.182 0.017 1 622 58 58 LYS CG C 24.789 0.054 1 623 59 59 ASP H H 7.957 0.004 1 624 59 59 ASP HA H 4.543 0.006 1 625 59 59 ASP HB2 H 2.674 0.005 2 626 59 59 ASP HB3 H 2.885 0.008 2 627 59 59 ASP C C 174.585 0.010 1 628 59 59 ASP CA C 53.574 0.023 1 629 59 59 ASP CB C 40.148 0.033 1 630 59 59 ASP N N 112.331 0.059 1 631 60 60 ASP H H 7.230 0.007 1 632 60 60 ASP HA H 5.231 0.004 1 633 60 60 ASP HB2 H 2.319 0.008 2 634 60 60 ASP HB3 H 3.128 0.006 2 635 60 60 ASP CA C 51.591 0.032 1 636 60 60 ASP CB C 41.297 0.046 1 637 60 60 ASP N N 118.085 0.039 1 638 61 61 PRO HA H 4.383 0.007 1 639 61 61 PRO HB2 H 2.143 0.004 2 640 61 61 PRO HB3 H 2.380 0.006 2 641 61 61 PRO HD2 H 3.494 0.008 2 642 61 61 PRO HD3 H 3.866 0.006 2 643 61 61 PRO C C 178.604 0.007 1 644 61 61 PRO CA C 65.708 0.054 1 645 61 61 PRO CB C 33.320 0.049 1 646 61 61 PRO CD C 50.929 0.039 1 647 62 62 VAL H H 8.332 0.006 1 648 62 62 VAL HA H 3.444 0.005 1 649 62 62 VAL HB H 2.128 0.005 1 650 62 62 VAL HG1 H 0.917 0.004 2 651 62 62 VAL HG2 H 1.048 0.004 2 652 62 62 VAL C C 177.990 0.004 1 653 62 62 VAL CA C 68.073 0.108 1 654 62 62 VAL CB C 31.637 0.049 1 655 62 62 VAL CG1 C 21.570 0.041 2 656 62 62 VAL CG2 C 24.150 0.056 2 657 62 62 VAL N N 118.981 0.064 1 658 63 63 THR H H 7.007 0.004 1 659 63 63 THR HA H 3.896 0.005 1 660 63 63 THR HB H 3.943 0.002 1 661 63 63 THR HG2 H 1.187 0.004 1 662 63 63 THR C C 177.115 0.005 1 663 63 63 THR CA C 65.774 0.098 1 664 63 63 THR CB C 68.098 0.005 1 665 63 63 THR CG2 C 22.049 0.014 1 666 63 63 THR N N 116.280 0.043 1 667 64 64 ASN H H 7.707 0.006 1 668 64 64 ASN HA H 4.174 0.007 1 669 64 64 ASN HB2 H 2.327 0.007 2 670 64 64 ASN HB3 H 3.325 0.007 2 671 64 64 ASN HD21 H 7.116 0.003 1 672 64 64 ASN HD22 H 7.440 0.007 1 673 64 64 ASN C C 178.747 0.012 1 674 64 64 ASN CA C 56.594 0.060 1 675 64 64 ASN CB C 38.326 0.051 1 676 64 64 ASN N N 120.452 0.057 1 677 64 64 ASN ND2 N 108.246 0.001 1 678 65 65 LEU H H 8.933 0.010 1 679 65 65 LEU HA H 3.483 0.007 1 680 65 65 LEU HB2 H 0.841 0.005 2 681 65 65 LEU HB3 H 1.812 0.007 2 682 65 65 LEU HD1 H 1.081 0.006 2 683 65 65 LEU HD2 H 1.303 0.004 2 684 65 65 LEU HG H 1.676 0.005 1 685 65 65 LEU C C 175.887 0.007 1 686 65 65 LEU CA C 58.349 0.021 1 687 65 65 LEU CB C 42.874 0.025 1 688 65 65 LEU CD1 C 27.433 0.033 2 689 65 65 LEU CD2 C 24.929 0.064 2 690 65 65 LEU CG C 28.006 0.031 1 691 65 65 LEU N N 123.203 0.038 1 692 66 66 ASN H H 8.070 0.004 1 693 66 66 ASN HA H 4.353 0.007 1 694 66 66 ASN HB2 H 2.810 0.010 1 695 66 66 ASN HD21 H 7.375 0.002 1 696 66 66 ASN HD22 H 7.418 0.015 1 697 66 66 ASN C C 177.971 0.026 1 698 66 66 ASN CA C 56.613 0.057 1 699 66 66 ASN CB C 38.080 0.061 1 700 66 66 ASN N N 113.739 0.047 1 701 66 66 ASN ND2 N 114.085 0.036 1 702 67 67 ASN H H 8.404 0.003 1 703 67 67 ASN HA H 4.463 0.006 1 704 67 67 ASN HB2 H 2.883 0.006 2 705 67 67 ASN HB3 H 3.014 0.006 2 706 67 67 ASN HD21 H 7.078 0.018 1 707 67 67 ASN HD22 H 8.029 0.013 1 708 67 67 ASN C C 176.553 0.006 1 709 67 67 ASN CA C 58.010 0.047 1 710 67 67 ASN CB C 40.411 0.027 1 711 67 67 ASN N N 117.808 0.057 1 712 67 67 ASN ND2 N 114.091 0.030 1 713 68 68 ALA H H 7.581 0.005 1 714 68 68 ALA HA H 3.961 0.004 1 715 68 68 ALA HB H 1.513 0.004 1 716 68 68 ALA C C 179.175 0.003 1 717 68 68 ALA CA C 55.734 0.034 1 718 68 68 ALA CB C 18.394 0.048 1 719 68 68 ALA N N 119.032 0.057 1 720 69 69 PHE H H 8.570 0.004 1 721 69 69 PHE HA H 4.940 0.006 1 722 69 69 PHE HB2 H 3.298 0.007 2 723 69 69 PHE HB3 H 3.471 0.005 2 724 69 69 PHE HD1 H 7.270 0.005 3 725 69 69 PHE HD2 H 7.270 0.005 3 726 69 69 PHE HE1 H 6.428 0.003 3 727 69 69 PHE HE2 H 6.428 0.003 3 728 69 69 PHE HZ H 6.643 0.003 1 729 69 69 PHE C C 180.169 0.006 1 730 69 69 PHE CA C 56.583 0.058 1 731 69 69 PHE CB C 37.262 0.055 1 732 69 69 PHE N N 115.119 0.040 1 733 70 70 GLU H H 8.786 0.007 1 734 70 70 GLU HA H 4.329 0.004 1 735 70 70 GLU HB2 H 2.269 0.009 2 736 70 70 GLU HB3 H 2.372 0.007 2 737 70 70 GLU HG2 H 2.474 0.004 1 738 70 70 GLU C C 178.879 0.004 1 739 70 70 GLU CA C 59.688 0.037 1 740 70 70 GLU CB C 30.026 0.069 1 741 70 70 GLU CG C 36.218 0.020 1 742 70 70 GLU N N 120.926 0.047 1 743 71 71 VAL H H 8.538 0.006 1 744 71 71 VAL HA H 3.993 0.004 1 745 71 71 VAL HB H 2.342 0.006 1 746 71 71 VAL HG1 H 1.216 0.007 2 747 71 71 VAL HG2 H 1.373 0.003 2 748 71 71 VAL C C 178.789 0.014 1 749 71 71 VAL CA C 67.173 0.097 1 750 71 71 VAL CB C 32.420 0.088 1 751 71 71 VAL CG1 C 23.988 0.058 2 752 71 71 VAL CG2 C 24.126 0.061 2 753 71 71 VAL N N 120.968 0.069 1 754 72 72 ALA H H 8.887 0.006 1 755 72 72 ALA HA H 4.049 0.004 1 756 72 72 ALA HB H 1.727 0.007 1 757 72 72 ALA C C 179.643 0.014 1 758 72 72 ALA CA C 55.423 0.022 1 759 72 72 ALA CB C 18.838 0.025 1 760 72 72 ALA N N 121.160 0.048 1 761 73 73 GLU H H 7.834 0.003 1 762 73 73 GLU HA H 4.187 0.006 1 763 73 73 GLU HB2 H 1.988 0.004 2 764 73 73 GLU HB3 H 2.200 0.010 2 765 73 73 GLU HG2 H 2.385 0.004 1 766 73 73 GLU C C 178.490 0.001 1 767 73 73 GLU CA C 59.982 0.055 1 768 73 73 GLU CB C 31.015 0.033 1 769 73 73 GLU CG C 34.622 0.016 1 770 73 73 GLU N N 119.578 0.048 1 771 74 74 LYS H H 8.492 0.005 1 772 74 74 LYS HA H 3.954 0.005 1 773 74 74 LYS HB2 H 1.393 0.006 2 774 74 74 LYS HB3 H 1.780 0.005 2 775 74 74 LYS HD2 H 1.555 0.005 1 776 74 74 LYS HE2 H 2.892 0.003 1 777 74 74 LYS HG2 H 0.807 0.006 2 778 74 74 LYS HG3 H 1.241 0.008 2 779 74 74 LYS C C 178.619 0.005 1 780 74 74 LYS CA C 59.214 0.034 1 781 74 74 LYS CB C 33.802 0.085 1 782 74 74 LYS CD C 29.232 0.045 1 783 74 74 LYS CE C 42.226 0.003 1 784 74 74 LYS CG C 25.310 0.034 1 785 74 74 LYS N N 118.114 0.064 1 786 75 75 TYR H H 8.632 0.009 1 787 75 75 TYR HA H 4.811 0.008 1 788 75 75 TYR HB2 H 2.914 0.008 2 789 75 75 TYR HB3 H 3.137 0.004 2 790 75 75 TYR HD1 H 7.492 0.004 3 791 75 75 TYR HD2 H 7.492 0.004 3 792 75 75 TYR HE1 H 6.961 0.008 3 793 75 75 TYR HE2 H 6.961 0.008 3 794 75 75 TYR C C 176.925 0.005 1 795 75 75 TYR CA C 59.584 0.094 1 796 75 75 TYR CB C 40.319 0.081 1 797 75 75 TYR N N 112.057 0.053 1 798 76 76 LEU H H 7.162 0.004 1 799 76 76 LEU HA H 4.777 0.008 1 800 76 76 LEU HB2 H 1.454 0.005 2 801 76 76 LEU HB3 H 2.148 0.009 2 802 76 76 LEU HD1 H 0.946 0.007 1 803 76 76 LEU HG H 1.646 0.007 1 804 76 76 LEU C C 175.391 0.002 1 805 76 76 LEU CA C 53.681 0.021 1 806 76 76 LEU CB C 42.315 0.016 1 807 76 76 LEU CD1 C 27.080 0.026 1 808 76 76 LEU CG C 27.456 0.001 1 809 76 76 LEU N N 115.963 0.060 1 810 77 77 ASP H H 7.590 0.005 1 811 77 77 ASP HA H 4.346 0.005 1 812 77 77 ASP HB2 H 2.580 0.006 2 813 77 77 ASP HB3 H 3.013 0.005 2 814 77 77 ASP C C 174.636 0.007 1 815 77 77 ASP CA C 55.706 0.034 1 816 77 77 ASP CB C 39.901 0.035 1 817 77 77 ASP N N 116.242 0.046 1 818 78 78 ILE H H 7.647 0.003 1 819 78 78 ILE HA H 4.348 0.003 1 820 78 78 ILE HB H 1.227 0.006 1 821 78 78 ILE HD1 H -0.175 0.005 1 822 78 78 ILE HG12 H 0.434 0.006 2 823 78 78 ILE HG13 H 1.354 0.007 2 824 78 78 ILE HG2 H 0.569 0.004 1 825 78 78 ILE C C 173.391 0.001 1 826 78 78 ILE CA C 58.786 0.043 1 827 78 78 ILE CB C 39.490 0.043 1 828 78 78 ILE CD1 C 13.046 0.001 1 829 78 78 ILE CG1 C 26.512 0.071 1 830 78 78 ILE CG2 C 17.227 0.018 1 831 78 78 ILE N N 120.330 0.064 1 832 79 79 PRO HA H 4.365 0.002 1 833 79 79 PRO HB2 H 1.747 0.007 2 834 79 79 PRO HB3 H 2.264 0.005 2 835 79 79 PRO HD2 H 3.674 0.007 2 836 79 79 PRO HD3 H 3.956 0.006 2 837 79 79 PRO HG2 H 1.900 0.002 2 838 79 79 PRO HG3 H 1.971 0.006 2 839 79 79 PRO C C 176.389 0.010 1 840 79 79 PRO CA C 62.609 0.062 1 841 79 79 PRO CB C 32.870 0.013 1 842 79 79 PRO CD C 51.453 0.044 1 843 79 79 PRO CG C 27.156 0.001 1 844 80 80 LYS H H 8.349 0.010 1 845 80 80 LYS HA H 4.246 0.003 1 846 80 80 LYS HB2 H 1.643 0.004 1 847 80 80 LYS HD2 H 1.767 0.001 1 848 80 80 LYS HE2 H 3.044 0.003 1 849 80 80 LYS HG2 H 1.355 0.005 2 850 80 80 LYS HG3 H 1.488 0.006 2 851 80 80 LYS C C 177.445 0.011 1 852 80 80 LYS CA C 57.625 0.046 1 853 80 80 LYS CB C 32.454 0.064 1 854 80 80 LYS CD C 29.983 0.002 1 855 80 80 LYS CE C 41.692 0.001 1 856 80 80 LYS CG C 26.809 0.075 1 857 80 80 LYS N N 120.430 0.047 1 858 81 81 MET H H 6.942 0.007 1 859 81 81 MET HA H 4.309 0.006 1 860 81 81 MET HB2 H 1.602 0.005 2 861 81 81 MET HB3 H 1.869 0.005 2 862 81 81 MET HG2 H 2.433 0.003 2 863 81 81 MET HG3 H 2.482 0.010 2 864 81 81 MET C C 174.511 0.001 1 865 81 81 MET CA C 56.563 0.031 1 866 81 81 MET CB C 36.011 0.030 1 867 81 81 MET CG C 32.448 0.029 1 868 81 81 MET N N 121.031 0.081 1 869 82 82 LEU H H 7.182 0.012 1 870 82 82 LEU HA H 4.320 0.005 1 871 82 82 LEU HB2 H 0.722 0.006 2 872 82 82 LEU HB3 H 1.018 0.009 2 873 82 82 LEU HD1 H 0.618 0.006 2 874 82 82 LEU HD2 H 0.642 0.007 2 875 82 82 LEU C C 174.363 0.014 1 876 82 82 LEU CA C 52.653 0.037 1 877 82 82 LEU CB C 43.874 0.054 1 878 82 82 LEU CD1 C 27.323 0.052 2 879 82 82 LEU CD2 C 22.841 0.015 2 880 82 82 LEU N N 117.738 0.034 1 881 83 83 ASP H H 8.615 0.011 1 882 83 83 ASP HA H 4.839 0.004 1 883 83 83 ASP HB2 H 2.487 0.005 2 884 83 83 ASP HB3 H 2.844 0.003 2 885 83 83 ASP C C 176.649 0.005 1 886 83 83 ASP CA C 52.917 0.040 1 887 83 83 ASP CB C 43.708 0.012 1 888 83 83 ASP N N 121.481 0.049 1 889 84 84 ALA H H 9.665 0.015 1 890 84 84 ALA HA H 4.067 0.005 1 891 84 84 ALA HB H 1.552 0.006 1 892 84 84 ALA C C 178.968 0.003 1 893 84 84 ALA CA C 56.364 0.044 1 894 84 84 ALA CB C 20.614 0.043 1 895 84 84 ALA N N 127.873 0.063 1 896 85 85 GLU H H 8.622 0.014 1 897 85 85 GLU HA H 3.915 0.004 1 898 85 85 GLU HB2 H 2.080 0.007 1 899 85 85 GLU HG2 H 2.305 0.005 2 900 85 85 GLU HG3 H 2.377 0.003 2 901 85 85 GLU C C 178.478 0.008 1 902 85 85 GLU CA C 60.144 0.042 1 903 85 85 GLU CB C 29.356 0.036 1 904 85 85 GLU CG C 37.180 0.001 1 905 85 85 GLU N N 115.255 0.067 1 906 86 86 ASP H H 7.784 0.008 1 907 86 86 ASP HA H 4.469 0.005 1 908 86 86 ASP HB2 H 2.876 0.005 1 909 86 86 ASP C C 178.180 0.010 1 910 86 86 ASP CA C 57.152 0.066 1 911 86 86 ASP CB C 41.721 0.040 1 912 86 86 ASP N N 118.293 0.020 1 913 87 87 ILE H H 7.753 0.005 1 914 87 87 ILE HA H 3.866 0.005 1 915 87 87 ILE HB H 2.304 0.004 1 916 87 87 ILE HD1 H 1.121 0.005 1 917 87 87 ILE HG12 H 1.498 0.006 2 918 87 87 ILE HG13 H 1.844 0.004 2 919 87 87 ILE HG2 H 1.151 0.008 1 920 87 87 ILE C C 176.953 0.010 1 921 87 87 ILE CA C 64.000 0.059 1 922 87 87 ILE CB C 38.028 0.026 1 923 87 87 ILE CD1 C 13.584 0.001 1 924 87 87 ILE CG1 C 29.211 0.001 1 925 87 87 ILE CG2 C 19.210 0.001 1 926 87 87 ILE N N 118.980 0.084 1 927 88 88 VAL H H 7.895 0.004 1 928 88 88 VAL HA H 3.874 0.006 1 929 88 88 VAL HB H 2.096 0.004 1 930 88 88 VAL HG1 H 1.010 0.004 2 931 88 88 VAL HG2 H 1.069 0.005 2 932 88 88 VAL C C 177.763 0.012 1 933 88 88 VAL CA C 65.657 0.060 1 934 88 88 VAL CB C 32.490 0.059 1 935 88 88 VAL CG1 C 21.775 0.054 2 936 88 88 VAL CG2 C 22.890 0.046 2 937 88 88 VAL N N 114.392 0.075 1 938 89 89 ASN H H 7.960 0.008 1 939 89 89 ASN HA H 4.822 0.006 1 940 89 89 ASN HB2 H 2.951 0.018 1 941 89 89 ASN HD21 H 7.034 0.011 1 942 89 89 ASN HD22 H 7.752 0.009 1 943 89 89 ASN C C 175.300 0.007 1 944 89 89 ASN CA C 54.190 0.010 1 945 89 89 ASN CB C 39.343 0.078 1 946 89 89 ASN N N 116.417 0.061 1 947 89 89 ASN ND2 N 113.547 0.036 1 948 90 90 THR H H 7.407 0.009 1 949 90 90 THR HA H 4.450 0.005 1 950 90 90 THR HB H 4.076 0.007 1 951 90 90 THR HG2 H 1.148 0.003 1 952 90 90 THR C C 173.736 0.003 1 953 90 90 THR CA C 61.421 0.032 1 954 90 90 THR CB C 69.819 0.028 1 955 90 90 THR CG2 C 21.145 0.121 1 956 90 90 THR N N 115.094 0.036 1 957 91 91 ALA H H 8.681 0.009 1 958 91 91 ALA HA H 4.113 0.004 1 959 91 91 ALA HB H 1.467 0.005 1 960 91 91 ALA C C 178.596 0.007 1 961 91 91 ALA CA C 55.435 0.067 1 962 91 91 ALA CB C 18.542 0.002 1 963 91 91 ALA N N 129.096 0.025 1 964 92 92 ARG H H 8.088 0.002 1 965 92 92 ARG HA H 4.778 0.008 1 966 92 92 ARG HB2 H 1.607 0.008 2 967 92 92 ARG HB3 H 1.803 0.005 2 968 92 92 ARG HD2 H 2.888 0.003 1 969 92 92 ARG HG2 H 1.379 0.004 2 970 92 92 ARG HG3 H 1.468 0.008 2 971 92 92 ARG C C 172.266 0.001 1 972 92 92 ARG CA C 53.053 0.017 1 973 92 92 ARG CB C 31.900 0.024 1 974 92 92 ARG CD C 43.514 0.107 1 975 92 92 ARG CG C 26.953 0.001 1 976 92 92 ARG N N 116.864 0.055 1 977 93 93 PRO HA H 4.416 0.004 1 978 93 93 PRO HB2 H 1.921 0.004 2 979 93 93 PRO HB3 H 2.496 0.005 2 980 93 93 PRO HD2 H 3.527 0.005 2 981 93 93 PRO HD3 H 3.858 0.003 2 982 93 93 PRO HG2 H 1.942 0.001 2 983 93 93 PRO HG3 H 2.213 0.006 2 984 93 93 PRO C C 173.957 0.008 1 985 93 93 PRO CA C 62.911 0.041 1 986 93 93 PRO CB C 33.558 0.029 1 987 93 93 PRO CD C 51.117 0.017 1 988 93 93 PRO CG C 27.742 0.035 1 989 94 94 ASP H H 8.453 0.008 1 990 94 94 ASP HA H 4.450 0.010 1 991 94 94 ASP HB2 H 2.720 0.007 2 992 94 94 ASP HB3 H 2.935 0.005 2 993 94 94 ASP C C 176.151 0.005 1 994 94 94 ASP CA C 54.963 0.028 1 995 94 94 ASP CB C 41.676 0.086 1 996 94 94 ASP N N 119.413 0.038 1 997 95 95 GLU H H 8.354 0.012 1 998 95 95 GLU HA H 4.858 0.005 1 999 95 95 GLU HB2 H 2.122 0.008 2 1000 95 95 GLU HB3 H 2.236 0.009 2 1001 95 95 GLU HG2 H 2.376 0.003 2 1002 95 95 GLU HG3 H 2.423 0.001 2 1003 95 95 GLU C C 178.134 0.007 1 1004 95 95 GLU CA C 57.796 0.056 1 1005 95 95 GLU CB C 31.343 0.017 1 1006 95 95 GLU CG C 36.805 0.001 1 1007 95 95 GLU N N 127.875 0.039 1 1008 96 96 LYS H H 8.164 0.005 1 1009 96 96 LYS HA H 4.009 0.003 1 1010 96 96 LYS HB2 H 1.959 0.005 1 1011 96 96 LYS HD2 H 1.720 0.002 1 1012 96 96 LYS HE2 H 2.998 0.002 1 1013 96 96 LYS HG2 H 1.400 0.004 2 1014 96 96 LYS HG3 H 1.494 0.008 2 1015 96 96 LYS C C 179.557 0.006 1 1016 96 96 LYS CA C 59.768 0.051 1 1017 96 96 LYS CB C 31.833 0.053 1 1018 96 96 LYS CD C 29.266 0.001 1 1019 96 96 LYS CE C 41.768 0.001 1 1020 96 96 LYS CG C 25.515 0.001 1 1021 96 96 LYS N N 120.834 0.031 1 1022 97 97 ALA H H 7.736 0.003 1 1023 97 97 ALA HA H 4.079 0.006 1 1024 97 97 ALA HB H 1.418 0.006 1 1025 97 97 ALA C C 180.271 0.011 1 1026 97 97 ALA CA C 55.142 0.025 1 1027 97 97 ALA CB C 18.439 0.026 1 1028 97 97 ALA N N 124.377 0.037 1 1029 98 98 ILE H H 8.052 0.011 1 1030 98 98 ILE HA H 3.668 0.005 1 1031 98 98 ILE HB H 2.382 0.008 1 1032 98 98 ILE HD1 H 0.314 0.004 1 1033 98 98 ILE HG12 H 1.224 0.010 2 1034 98 98 ILE HG13 H 1.860 0.008 2 1035 98 98 ILE HG2 H 1.002 0.004 1 1036 98 98 ILE C C 177.818 0.004 1 1037 98 98 ILE CA C 65.972 0.077 1 1038 98 98 ILE CB C 36.584 0.060 1 1039 98 98 ILE CD1 C 17.966 0.001 1 1040 98 98 ILE CG1 C 30.467 0.001 1 1041 98 98 ILE CG2 C 12.932 0.056 1 1042 98 98 ILE N N 117.983 0.053 1 1043 99 99 MET H H 8.701 0.004 1 1044 99 99 MET HA H 3.047 0.003 1 1045 99 99 MET HB2 H 1.640 0.006 2 1046 99 99 MET HB3 H 1.775 0.008 2 1047 99 99 MET HG2 H 1.487 0.006 2 1048 99 99 MET HG3 H 1.720 0.013 2 1049 99 99 MET C C 178.381 0.016 1 1050 99 99 MET CA C 60.416 0.039 1 1051 99 99 MET CB C 32.998 0.081 1 1052 99 99 MET N N 118.508 0.062 1 1053 100 100 THR H H 8.037 0.004 1 1054 100 100 THR HA H 3.727 0.002 1 1055 100 100 THR HB H 4.265 0.005 1 1056 100 100 THR HG2 H 1.198 0.003 1 1057 100 100 THR C C 176.161 0.004 1 1058 100 100 THR CA C 67.334 0.130 1 1059 100 100 THR CB C 68.423 0.144 1 1060 100 100 THR CG2 C 21.290 0.001 1 1061 100 100 THR N N 116.859 0.037 1 1062 101 101 TYR H H 7.995 0.005 1 1063 101 101 TYR HA H 4.485 0.004 1 1064 101 101 TYR HB2 H 2.979 0.003 2 1065 101 101 TYR HB3 H 3.106 0.004 2 1066 101 101 TYR HD1 H 6.996 0.004 3 1067 101 101 TYR HD2 H 6.996 0.004 3 1068 101 101 TYR HE1 H 6.603 0.004 3 1069 101 101 TYR HE2 H 6.603 0.004 3 1070 101 101 TYR C C 178.359 0.007 1 1071 101 101 TYR CA C 61.677 0.058 1 1072 101 101 TYR CB C 39.511 0.047 1 1073 101 101 TYR N N 124.965 0.039 1 1074 102 102 VAL H H 9.143 0.010 1 1075 102 102 VAL HA H 3.540 0.008 1 1076 102 102 VAL HB H 1.845 0.006 1 1077 102 102 VAL HG1 H 0.358 0.009 2 1078 102 102 VAL HG2 H 1.081 0.004 2 1079 102 102 VAL C C 179.085 0.005 1 1080 102 102 VAL CA C 67.521 0.115 1 1081 102 102 VAL CB C 31.454 0.062 1 1082 102 102 VAL CG1 C 24.362 0.004 2 1083 102 102 VAL CG2 C 23.024 0.056 2 1084 102 102 VAL N N 118.963 0.077 1 1085 103 103 SER H H 8.568 0.010 1 1086 103 103 SER HA H 4.003 0.007 1 1087 103 103 SER HB2 H 3.913 0.014 2 1088 103 103 SER HB3 H 4.070 0.016 2 1089 103 103 SER C C 176.060 0.001 1 1090 103 103 SER CA C 62.799 0.104 1 1091 103 103 SER CB C 62.681 0.007 1 1092 103 103 SER N N 116.602 0.045 1 1093 104 104 SER H H 7.723 0.004 1 1094 104 104 SER HA H 4.333 0.005 1 1095 104 104 SER HB2 H 3.699 0.013 2 1096 104 104 SER HB3 H 3.982 0.013 2 1097 104 104 SER C C 177.240 0.001 1 1098 104 104 SER CA C 62.842 0.038 1 1099 104 104 SER CB C 63.152 0.047 1 1100 104 104 SER N N 118.239 0.042 1 1101 105 105 PHE H H 7.822 0.004 1 1102 105 105 PHE HA H 3.800 0.013 1 1103 105 105 PHE HB2 H 3.080 0.006 1 1104 105 105 PHE HD1 H 7.275 0.005 3 1105 105 105 PHE HD2 H 7.275 0.005 3 1106 105 105 PHE HE1 H 6.870 0.003 3 1107 105 105 PHE HE2 H 6.870 0.003 3 1108 105 105 PHE HZ H 7.162 0.004 1 1109 105 105 PHE C C 176.387 0.008 1 1110 105 105 PHE CA C 61.390 0.044 1 1111 105 105 PHE CB C 38.272 0.054 1 1112 105 105 PHE N N 123.735 0.091 1 1113 106 106 TYR H H 7.791 0.013 1 1114 106 106 TYR HA H 3.254 0.010 1 1115 106 106 TYR HB2 H 1.984 0.005 2 1116 106 106 TYR HB3 H 2.784 0.008 2 1117 106 106 TYR HD1 H 5.450 0.010 3 1118 106 106 TYR HD2 H 5.450 0.010 3 1119 106 106 TYR HE1 H 6.244 0.007 3 1120 106 106 TYR HE2 H 6.244 0.007 3 1121 106 106 TYR C C 177.849 0.007 1 1122 106 106 TYR CA C 61.255 0.078 1 1123 106 106 TYR CB C 37.788 0.041 1 1124 106 106 TYR N N 119.966 0.039 1 1125 107 107 HIS H H 8.008 0.017 1 1126 107 107 HIS HA H 4.052 0.004 1 1127 107 107 HIS HB2 H 3.063 0.006 2 1128 107 107 HIS HB3 H 3.137 0.010 2 1129 107 107 HIS HD2 H 7.107 0.016 1 1130 107 107 HIS HE1 H 7.990 0.004 1 1131 107 107 HIS C C 177.726 0.006 1 1132 107 107 HIS CA C 59.609 0.057 1 1133 107 107 HIS CB C 29.956 0.061 1 1134 107 107 HIS N N 116.818 0.048 1 1135 108 108 ALA H H 7.590 0.003 1 1136 108 108 ALA HA H 3.997 0.003 1 1137 108 108 ALA HB H 0.970 0.002 1 1138 108 108 ALA C C 179.694 0.013 1 1139 108 108 ALA CA C 54.830 0.063 1 1140 108 108 ALA CB C 18.191 0.035 1 1141 108 108 ALA N N 121.375 0.021 1 1142 109 109 PHE H H 7.754 0.007 1 1143 109 109 PHE HA H 5.048 0.006 1 1144 109 109 PHE HB2 H 2.679 0.005 2 1145 109 109 PHE HB3 H 3.055 0.005 2 1146 109 109 PHE HD1 H 7.094 0.005 3 1147 109 109 PHE HD2 H 7.094 0.005 3 1148 109 109 PHE HE1 H 7.199 0.005 3 1149 109 109 PHE HE2 H 7.199 0.005 3 1150 109 109 PHE HZ H 7.141 0.003 1 1151 109 109 PHE C C 177.090 0.016 1 1152 109 109 PHE CA C 55.778 0.045 1 1153 109 109 PHE CB C 39.229 0.053 1 1154 109 109 PHE N N 113.950 0.062 1 1155 110 110 SER H H 7.781 0.006 1 1156 110 110 SER HA H 4.289 0.014 1 1157 110 110 SER HB2 H 3.435 0.005 2 1158 110 110 SER HB3 H 3.566 0.004 2 1159 110 110 SER C C 175.387 0.004 1 1160 110 110 SER CA C 60.194 0.064 1 1161 110 110 SER CB C 63.193 0.067 1 1162 110 110 SER N N 116.293 0.034 1 1163 111 111 GLY H H 8.272 0.012 1 1164 111 111 GLY HA2 H 3.781 0.016 2 1165 111 111 GLY HA3 H 3.946 0.004 2 1166 111 111 GLY C C 173.811 0.003 1 1167 111 111 GLY CA C 45.647 0.039 1 1168 111 111 GLY N N 110.228 0.084 1 1169 112 112 ALA H H 7.921 0.016 1 1170 112 112 ALA HA H 4.429 0.007 1 1171 112 112 ALA HB H 1.490 0.012 1 1172 112 112 ALA C C 176.988 0.007 1 1173 112 112 ALA CA C 52.573 0.030 1 1174 112 112 ALA CB C 19.714 0.025 1 1175 112 112 ALA N N 123.864 0.026 1 1176 113 113 GLN H H 8.073 0.005 1 1177 113 113 GLN HA H 4.197 0.007 1 1178 113 113 GLN HB2 H 1.989 0.005 2 1179 113 113 GLN HB3 H 2.186 0.006 2 1180 113 113 GLN HE21 H 6.859 0.011 1 1181 113 113 GLN HE22 H 7.533 0.009 1 1182 113 113 GLN HG2 H 2.375 0.008 1 1183 113 113 GLN C C 180.949 0.001 1 1184 113 113 GLN CA C 57.738 0.046 1 1185 113 113 GLN CB C 30.266 0.001 1 1186 113 113 GLN CG C 32.195 0.018 1 1187 113 113 GLN N N 125.128 0.043 1 1188 113 113 GLN NE2 N 112.498 0.025 1 stop_ save_