data_6013 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the third spectrin repeat of alpha-actinin-4 ; _BMRB_accession_number 6013 _BMRB_flat_file_name bmr6013.str _Entry_type original _Submission_date 2003-11-20 _Accession_date 2003-11-20 _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 Kowalski Kasper . . 2 Merkel Anita L. . 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" 767 "13C chemical shifts" 480 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-29 original author . stop_ _Original_release_date 2004-07-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the editor: 1H, 13C and 15N resonance assignments of the third spectrin repeat of alpha-actinin-4 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15243185 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kowalski Kasper . . 2 Merkel Anita L. . 3 Booker Grant W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 533 _Page_last 534 _Year 2004 _Details . loop_ _Keyword 'spectrin repeat' stop_ save_ ################################## # Molecular system description # ################################## save_system_alpha-actinin-4_spectrin_repeat_3 _Saveframe_category molecular_system _Mol_system_name 'alpha-actinin-4 spectrin repeat 3' _Abbreviation_common 'alpha-actinin-4 spectrin repeat 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-actinin-4 spectrin repeat 3' $alpha-actinin-4_spectrin_repeat_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'protein-protein recognition' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_alpha-actinin-4_spectrin_repeat_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-actinin-4 spectrin repeat 3' _Abbreviation_common 'alpha-actinin-4 spectrin repeat 3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GSTEKQLEAIDQLHLEYAKR AAPFNNWMESAMEDLQDMFI VHTIEEIEGLISAHDQFKST LPDADREREAILAIHKEAQR IAESNHIKLSGSNPYTTVTP QIINSKWEKVQQLVPKRDHA LLEEQSKQQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 GLU 5 LYS 6 GLN 7 LEU 8 GLU 9 ALA 10 ILE 11 ASP 12 GLN 13 LEU 14 HIS 15 LEU 16 GLU 17 TYR 18 ALA 19 LYS 20 ARG 21 ALA 22 ALA 23 PRO 24 PHE 25 ASN 26 ASN 27 TRP 28 MET 29 GLU 30 SER 31 ALA 32 MET 33 GLU 34 ASP 35 LEU 36 GLN 37 ASP 38 MET 39 PHE 40 ILE 41 VAL 42 HIS 43 THR 44 ILE 45 GLU 46 GLU 47 ILE 48 GLU 49 GLY 50 LEU 51 ILE 52 SER 53 ALA 54 HIS 55 ASP 56 GLN 57 PHE 58 LYS 59 SER 60 THR 61 LEU 62 PRO 63 ASP 64 ALA 65 ASP 66 ARG 67 GLU 68 ARG 69 GLU 70 ALA 71 ILE 72 LEU 73 ALA 74 ILE 75 HIS 76 LYS 77 GLU 78 ALA 79 GLN 80 ARG 81 ILE 82 ALA 83 GLU 84 SER 85 ASN 86 HIS 87 ILE 88 LYS 89 LEU 90 SER 91 GLY 92 SER 93 ASN 94 PRO 95 TYR 96 THR 97 THR 98 VAL 99 THR 100 PRO 101 GLN 102 ILE 103 ILE 104 ASN 105 SER 106 LYS 107 TRP 108 GLU 109 LYS 110 VAL 111 GLN 112 GLN 113 LEU 114 VAL 115 PRO 116 LYS 117 ARG 118 ASP 119 HIS 120 ALA 121 LEU 122 LEU 123 GLU 124 GLU 125 GLN 126 SER 127 LYS 128 GLN 129 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1WLX "Solution Structure Of The Third Spectrin Repeat Of Alpha- Actinin-4" 100.00 129 100.00 100.00 1.88e-88 DBJ BAA24447 "alpha actinin 4 [Homo sapiens]" 98.45 884 100.00 100.00 1.07e-78 DBJ BAE26366 "unnamed protein product [Mus musculus]" 98.45 912 99.21 99.21 4.96e-78 DBJ BAE29264 "unnamed protein product [Mus musculus]" 98.45 912 99.21 99.21 4.91e-78 DBJ BAJ20316 "actinin, alpha 4 [synthetic construct]" 98.45 911 100.00 100.00 9.88e-79 EMBL CAC10069 "alpha-actinin 4 [Mus musculus]" 98.45 912 99.21 99.21 4.96e-78 EMBL CAH90431 "hypothetical protein [Pongo abelii]" 98.45 911 100.00 100.00 1.04e-78 GB AAC53102 "alpha actinin [Rattus norvegicus]" 98.45 892 98.43 99.21 1.61e-77 GB AAF20064 "alpha-actinin 4 [Rattus norvegicus]" 98.45 911 98.43 99.21 1.61e-77 GB AAH05033 "Actinin, alpha 4 [Homo sapiens]" 98.45 911 100.00 100.00 9.88e-79 GB AAH13616 "Actinin alpha 4 [Mus musculus]" 98.45 912 99.21 99.21 4.96e-78 GB AAH15620 "ACTN4 protein, partial [Homo sapiens]" 98.45 634 100.00 100.00 1.92e-80 REF NP_001091521 "alpha-actinin-4 [Bos taurus]" 98.45 911 99.21 99.21 4.10e-78 REF NP_001127286 "alpha-actinin-4 [Pongo abelii]" 98.45 911 100.00 100.00 1.04e-78 REF NP_001248731 "alpha-actinin-4 [Macaca mulatta]" 98.45 911 100.00 100.00 9.88e-79 REF NP_004915 "alpha-actinin-4 [Homo sapiens]" 98.45 911 100.00 100.00 9.88e-79 REF NP_068695 "alpha-actinin-4 [Mus musculus]" 98.45 912 99.21 99.21 4.96e-78 SP A5D7D1 "RecName: Full=Alpha-actinin-4; AltName: Full=F-actin cross-linking protein; AltName: Full=Non-muscle alpha-actinin 4 [Bos tauru" 98.45 911 99.21 99.21 4.10e-78 SP O43707 "RecName: Full=Alpha-actinin-4; AltName: Full=F-actin cross-linking protein; AltName: Full=Non-muscle alpha-actinin 4 [Homo sapi" 98.45 911 100.00 100.00 9.88e-79 SP P57780 "RecName: Full=Alpha-actinin-4; AltName: Full=F-actin cross-linking protein; AltName: Full=Non-muscle alpha-actinin 4 [Mus muscu" 98.45 912 99.21 99.21 4.96e-78 SP Q5RCS6 "RecName: Full=Alpha-actinin-4; AltName: Full=F-actin cross-linking protein; AltName: Full=Non-muscle alpha-actinin 4 [Pongo abe" 98.45 911 100.00 100.00 1.04e-78 SP Q9QXQ0 "RecName: Full=Alpha-actinin-4; AltName: Full=F-actin cross-linking protein; AltName: Full=Non-muscle alpha-actinin 4 [Rattus no" 98.45 911 98.43 99.21 1.71e-77 TPG DAA19939 "TPA: alpha-actinin-4 [Bos taurus]" 98.45 911 99.21 99.21 4.10e-78 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-actinin-4_spectrin_repeat_3 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $alpha-actinin-4_spectrin_repeat_3 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pGEX-4T2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-actinin-4_spectrin_repeat_3 0.8 mM . NaH2PO4 10 mM . NaCl 100 mM . NaN3 0.01 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-actinin-4_spectrin_repeat_3 0.6 mM '[U-95% 15N]' NaH2PO4 25 mM . NaCl 100 mM . NaN3 0.01 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-actinin-4_spectrin_repeat_3 0.7 mM '[U-95% 13C; U-95% 15N]' NaH2PO4 25 mM . NaCl 100 mM . NaN3 0.01 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.1 loop_ _Task 'spectral processing' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Task analysis assignment 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_1H-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label . save_ save_1H-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label . save_ save_15N/1H-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N/1H-HSQC _Sample_label . save_ save_13C/1H-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/1H-HSQC _Sample_label . save_ save_15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_C(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_H(CCO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.75 0.05 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'alpha-actinin-4 spectrin repeat 3' _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 GLY CA C 43.7 0.1 1 2 . 1 GLY HA2 H 3.96 0.02 1 3 . 1 GLY HA3 H 3.96 0.02 1 4 . 3 THR CA C 64 0.1 1 5 . 3 THR HA H 4.29 0.02 1 6 . 3 THR C C 175.5 0.1 1 7 . 3 THR CB C 69.2 0.1 1 8 . 3 THR CG2 C 22 0.1 1 9 . 3 THR HG2 H 1.25 0.02 1 10 . 4 GLU H H 8.61 0.02 1 11 . 4 GLU N N 121.9 0.1 1 12 . 4 GLU CA C 60.1 0.1 1 13 . 4 GLU HA H 4.1 0.02 1 14 . 4 GLU C C 178.7 0.1 1 15 . 4 GLU CB C 29.3 0.1 1 16 . 4 GLU HB2 H 2.12 0.02 2 17 . 4 GLU HB3 H 2.08 0.02 2 18 . 4 GLU CG C 36.7 0.1 1 19 . 4 GLU HG2 H 2.41 0.02 2 20 . 4 GLU HG3 H 2.33 0.02 2 21 . 5 LYS H H 8.21 0.02 1 22 . 5 LYS N N 119.8 0.1 1 23 . 5 LYS CA C 58.3 0.1 1 24 . 5 LYS HA H 4.19 0.02 1 25 . 5 LYS C C 179.3 0.1 1 26 . 5 LYS CB C 32 0.1 1 27 . 5 LYS HB2 H 1.92 0.02 2 28 . 5 LYS HB3 H 1.87 0.02 2 29 . 5 LYS CG C 24.6 0.1 1 30 . 5 LYS HG2 H 1.56 0.02 2 31 . 5 LYS HG3 H 1.5 0.02 2 32 . 5 LYS CD C 28.6 0.1 1 33 . 5 LYS HD2 H 1.72 0.02 1 34 . 5 LYS HD3 H 1.72 0.02 1 35 . 5 LYS HE2 H 2.89 0.02 1 36 . 5 LYS HE3 H 2.89 0.02 1 37 . 6 GLN H H 8.22 0.02 1 38 . 6 GLN N N 120.6 0.1 1 39 . 6 GLN CA C 58.5 0.1 1 40 . 6 GLN HA H 4.24 0.02 1 41 . 6 GLN C C 178 0.1 1 42 . 6 GLN CB C 27.7 0.1 1 43 . 6 GLN HB2 H 2.15 0.02 2 44 . 6 GLN HB3 H 2.09 0.02 2 45 . 6 GLN CG C 33.3 0.1 1 46 . 6 GLN HG2 H 2.45 0.02 2 47 . 6 GLN HG3 H 2.34 0.02 2 48 . 6 GLN NE2 N 109.9 0.1 1 49 . 6 GLN HE21 H 7.19 0.02 2 50 . 6 GLN HE22 H 6.61 0.02 2 51 . 7 LEU H H 8.27 0.02 1 52 . 7 LEU N N 119.6 0.1 1 53 . 7 LEU CA C 58 0.1 1 54 . 7 LEU HA H 4.07 0.02 1 55 . 7 LEU C C 180.1 0.1 1 56 . 7 LEU CB C 41.6 0.1 1 57 . 7 LEU HB2 H 1.92 0.02 2 58 . 7 LEU HB3 H 1.78 0.02 2 59 . 7 LEU HD1 H 0.92 0.02 2 60 . 7 LEU HD2 H 0.79 0.02 2 61 . 7 LEU HG H 1.54 0.02 1 62 . 8 GLU H H 8.03 0.02 1 63 . 8 GLU N N 121.2 0.1 1 64 . 8 GLU CA C 59.4 0.1 1 65 . 8 GLU HA H 4.17 0.02 1 66 . 8 GLU C C 178.3 0.1 1 67 . 8 GLU CB C 29.7 0.1 1 68 . 8 GLU HB2 H 2.28 0.02 2 69 . 8 GLU HB3 H 2.17 0.02 2 70 . 8 GLU CG C 36.3 0.1 1 71 . 8 GLU HG2 H 2.48 0.02 2 72 . 8 GLU HG3 H 2.44 0.02 2 73 . 9 ALA H H 7.83 0.02 1 74 . 9 ALA N N 122.7 0.1 1 75 . 9 ALA CA C 55.2 0.1 1 76 . 9 ALA HA H 4.15 0.02 1 77 . 9 ALA C C 181 0.1 1 78 . 9 ALA CB C 18 0.1 1 79 . 9 ALA HB H 1.55 0.02 1 80 . 10 ILE H H 8.09 0.02 1 81 . 10 ILE N N 118.4 0.1 1 82 . 10 ILE CA C 65.9 0.1 1 83 . 10 ILE HA H 3.37 0.02 1 84 . 10 ILE C C 176.5 0.1 1 85 . 10 ILE CB C 38.5 0.1 1 86 . 10 ILE HB H 1.79 0.02 1 87 . 10 ILE CG2 C 17.3 0.1 1 88 . 10 ILE HG2 H 0.5 0.02 1 89 . 10 ILE HG12 H 1 0.02 2 90 . 10 ILE HG13 H 0.93 0.02 2 91 . 10 ILE CD1 C 14 0.1 1 92 . 10 ILE HD1 H 0.79 0.02 1 93 . 11 ASP H H 8.07 0.02 1 94 . 11 ASP N N 119.9 0.02 1 95 . 11 ASP CA C 58.5 0.1 1 96 . 11 ASP HA H 4.59 0.02 1 97 . 11 ASP C C 174.8 0.1 1 98 . 11 ASP CB C 42.1 0.1 1 99 . 11 ASP HB2 H 2.89 0.02 2 100 . 11 ASP HB3 H 2.86 0.02 2 101 . 12 GLN H H 8.17 0.02 1 102 . 12 GLN N N 115.8 0.1 1 103 . 12 GLN CA C 59.1 0.1 1 104 . 12 GLN HA H 4.07 0.02 1 105 . 12 GLN C C 179.8 0.1 1 106 . 12 GLN CB C 28.4 0.1 1 107 . 12 GLN HB2 H 2.27 0.02 2 108 . 12 GLN HB3 H 2.2 0.02 2 109 . 12 GLN CG C 34 0.1 1 110 . 12 GLN HG2 H 2.61 0.02 2 111 . 12 GLN HG3 H 2.54 0.02 2 112 . 12 GLN NE2 N 112.8 0.1 1 113 . 12 GLN HE21 H 7.68 0.02 2 114 . 12 GLN HE22 H 6.78 0.02 2 115 . 13 LEU H H 7.76 0.02 1 116 . 13 LEU N N 122 0.1 1 117 . 13 LEU CA C 58.2 0.1 1 118 . 13 LEU HA H 4.25 0.02 1 119 . 13 LEU C C 179.4 0.1 1 120 . 13 LEU CB C 41.8 0.1 1 121 . 13 LEU HB2 H 1.86 0.02 2 122 . 13 LEU HB3 H 1.82 0.02 2 123 . 13 LEU CD1 C 26.6 0.1 1 124 . 13 LEU HD1 H 1.01 0.02 2 125 . 13 LEU CD2 C 23.1 0.1 1 126 . 13 LEU HD2 H 0.81 0.02 2 127 . 13 LEU HG H 2.01 0.02 1 128 . 14 HIS H H 9.22 0.02 1 129 . 14 HIS N N 120.9 0.1 1 130 . 14 HIS CA C 58.7 0.1 1 131 . 14 HIS HA H 4.58 0.02 1 132 . 14 HIS C C 179.8 0.1 1 133 . 14 HIS CB C 30.3 0.1 1 134 . 14 HIS HB2 H 3.89 0.02 2 135 . 14 HIS HB3 H 3.37 0.02 2 136 . 14 HIS HD2 H 6.8 0.02 1 137 . 14 HIS CE1 C 138.1 0.1 1 138 . 14 HIS HE1 H 7.51 0.02 1 139 . 15 LEU H H 8.69 0.02 1 140 . 15 LEU N N 122.7 0.1 1 141 . 15 LEU CA C 58.4 0.1 1 142 . 15 LEU HA H 3.9 0.02 1 143 . 15 LEU C C 178.6 0.1 1 144 . 15 LEU CB C 42 0.1 1 145 . 15 LEU HB2 H 1.64 0.02 2 146 . 15 LEU HB3 H 1.51 0.02 2 147 . 15 LEU CG C 24.8 0.1 1 148 . 15 LEU CD1 C 23.4 0.1 1 149 . 15 LEU HD1 H 0.48 0.02 1 150 . 15 LEU CD2 C 23.4 0.1 1 151 . 15 LEU HD2 H 0.48 0.02 1 152 . 15 LEU HG H 1.39 0.02 1 153 . 16 GLU H H 8.28 0.02 1 154 . 16 GLU N N 121.6 0.1 1 155 . 16 GLU CA C 59.6 0.1 1 156 . 16 GLU HA H 4.04 0.02 1 157 . 16 GLU C C 179.2 0.1 1 158 . 16 GLU CB C 29.3 0.1 1 159 . 16 GLU HB2 H 2.25 0.02 2 160 . 16 GLU HB3 H 2.18 0.02 2 161 . 16 GLU CG C 35.6 0.1 1 162 . 16 GLU HG2 H 2.4 0.02 1 163 . 16 GLU HG3 H 2.4 0.02 1 164 . 17 TYR H H 9.08 0.02 1 165 . 17 TYR N N 118.2 0.1 1 166 . 17 TYR CA C 62.3 0.1 1 167 . 17 TYR HA H 3.94 0.02 1 168 . 17 TYR C C 176.8 0.1 1 169 . 17 TYR CB C 38.1 0.1 1 170 . 17 TYR HB2 H 3.36 0.02 2 171 . 17 TYR HB3 H 3.21 0.02 2 172 . 17 TYR CD1 C 133.6 0.1 1 173 . 17 TYR HD1 H 7.17 0.02 1 174 . 17 TYR CD2 C 133.6 0.1 1 175 . 17 TYR HD2 H 7.17 0.02 1 176 . 17 TYR CE1 C 118 0.1 1 177 . 17 TYR HE1 H 6.72 0.02 1 178 . 17 TYR CE2 C 118 0.1 1 179 . 17 TYR HE2 H 6.72 0.02 1 180 . 18 ALA H H 8.42 0.02 1 181 . 18 ALA N N 122.3 0.1 1 182 . 18 ALA CA C 56.4 0.1 1 183 . 18 ALA HA H 3.96 0.02 1 184 . 18 ALA C C 179.9 0.1 1 185 . 18 ALA CB C 20 0.1 1 186 . 18 ALA HB H 1.72 0.02 1 187 . 19 LYS H H 8.42 0.02 1 188 . 19 LYS N N 117.6 0.1 1 189 . 19 LYS CA C 59 0.1 1 190 . 19 LYS HA H 4.06 0.02 1 191 . 19 LYS C C 178.3 0.1 1 192 . 19 LYS CB C 32.9 0.1 1 193 . 19 LYS HB2 H 1.99 0.02 2 194 . 19 LYS HB3 H 1.94 0.02 2 195 . 19 LYS CG C 25.2 0.1 1 196 . 19 LYS HG2 H 1.48 0.02 1 197 . 19 LYS HG3 H 1.48 0.02 1 198 . 19 LYS HD2 H 1.66 0.02 1 199 . 19 LYS HD3 H 1.66 0.02 1 200 . 19 LYS HE2 H 2.91 0.02 1 201 . 19 LYS HE3 H 2.91 0.02 1 202 . 20 ARG H H 7.55 0.02 1 203 . 20 ARG N N 116.1 0.1 1 204 . 20 ARG CA C 57.2 0.1 1 205 . 20 ARG HA H 4.38 0.02 1 206 . 20 ARG C C 178.8 0.1 1 207 . 20 ARG CB C 32.9 0.1 1 208 . 20 ARG HB2 H 1.97 0.02 2 209 . 20 ARG HB3 H 1.69 0.02 2 210 . 20 ARG HG2 H 1.81 0.02 2 211 . 20 ARG HG3 H 1.52 0.02 2 212 . 20 ARG CD C 41.9 0.1 1 213 . 20 ARG HD2 H 2.88 0.02 1 214 . 20 ARG HD3 H 2.88 0.02 1 215 . 21 ALA H H 9.54 0.02 1 216 . 21 ALA N N 123.7 0.1 1 217 . 21 ALA CA C 55.8 0.1 1 218 . 21 ALA HA H 3.96 0.02 1 219 . 21 ALA C C 178.8 0.1 1 220 . 21 ALA CB C 18.4 0.1 1 221 . 21 ALA HB H 0.94 0.02 1 222 . 22 ALA H H 7.41 0.02 1 223 . 22 ALA N N 117.6 0.1 1 224 . 22 ALA CA C 57.3 0.1 1 225 . 22 ALA HA H 4.42 0.02 1 226 . 22 ALA CB C 15.8 0.1 1 227 . 22 ALA HB H 1.68 0.02 1 228 . 23 PRO CA C 65.7 0.1 1 229 . 23 PRO HA H 4.59 0.02 1 230 . 23 PRO C C 179.5 0.1 1 231 . 23 PRO CB C 30.7 0.1 1 232 . 23 PRO HB2 H 2.31 0.02 2 233 . 23 PRO HB3 H 2.46 0.02 2 234 . 23 PRO HG2 H 2.01 0.02 2 235 . 23 PRO HG3 H 2.2 0.02 2 236 . 23 PRO CD C 50.7 0.1 1 237 . 23 PRO HD2 H 3.79 0.02 2 238 . 23 PRO HD3 H 3.67 0.02 2 239 . 24 PHE H H 7.27 0.02 1 240 . 24 PHE N N 120.9 0.1 1 241 . 24 PHE CA C 62.7 0.1 1 242 . 24 PHE HA H 4.62 0.02 1 243 . 24 PHE C C 177.5 0.1 1 244 . 24 PHE CB C 40.6 0.1 1 245 . 24 PHE HB2 H 3.45 0.02 2 246 . 24 PHE HB3 H 2.9 0.02 2 247 . 24 PHE HD1 H 7.17 0.02 1 248 . 24 PHE HD2 H 7.17 0.02 1 249 . 24 PHE HE1 H 7.21 0.02 1 250 . 24 PHE HE2 H 7.21 0.02 1 251 . 24 PHE HZ H 7.17 0.02 1 252 . 25 ASN H H 8.86 0.02 1 253 . 25 ASN N N 118.2 0.1 1 254 . 25 ASN CA C 57.9 0.1 1 255 . 25 ASN HA H 4.39 0.02 1 256 . 25 ASN C C 176.8 0.1 1 257 . 25 ASN CB C 40.5 0.1 1 258 . 25 ASN HB2 H 3.14 0.02 2 259 . 25 ASN HB3 H 2.63 0.02 2 260 . 25 ASN ND2 N 113.4 0.1 1 261 . 25 ASN HD21 H 7.73 0.02 2 262 . 25 ASN HD22 H 6.91 0.02 2 263 . 26 ASN H H 8.13 0.02 1 264 . 26 ASN N N 117 0.1 1 265 . 26 ASN CA C 56.7 0.1 1 266 . 26 ASN HA H 4.4 0.02 1 267 . 26 ASN C C 177.6 0.1 1 268 . 26 ASN CB C 38.2 0.1 1 269 . 26 ASN HB2 H 3 0.02 2 270 . 26 ASN HB3 H 2.96 0.02 2 271 . 26 ASN ND2 N 112.1 0.1 1 272 . 26 ASN HD21 H 7.75 0.02 2 273 . 26 ASN HD22 H 6.99 0.02 2 274 . 27 TRP H H 8.56 0.02 1 275 . 27 TRP N N 123.3 0.1 1 276 . 27 TRP CA C 62.2 0.1 1 277 . 27 TRP HA H 4.2 0.02 1 278 . 27 TRP C C 178.5 0.1 1 279 . 27 TRP CB C 27.7 0.1 1 280 . 27 TRP HB2 H 3.66 0.02 2 281 . 27 TRP HB3 H 3.42 0.02 2 282 . 27 TRP CD1 C 127.8 0.1 1 283 . 27 TRP HD1 H 7.42 0.02 1 284 . 27 TRP NE1 N 130.4 0.1 1 285 . 27 TRP HE1 H 10.46 0.02 1 286 . 27 TRP CE3 C 120.2 0.1 1 287 . 27 TRP HE3 H 7.12 0.02 1 288 . 27 TRP CZ2 C 114.4 0.1 1 289 . 27 TRP HZ2 H 7.38 0.02 1 290 . 27 TRP CZ3 C 121 0.1 1 291 . 27 TRP HZ3 H 6.99 0.02 1 292 . 27 TRP CH2 C 123.7 0.1 1 293 . 27 TRP HH2 H 7.03 0.02 1 294 . 28 MET H H 8.28 0.02 1 295 . 28 MET N N 118.8 0.1 1 296 . 28 MET CA C 60.8 0.1 1 297 . 28 MET HA H 3.32 0.02 1 298 . 28 MET C C 177.9 0.1 1 299 . 28 MET CB C 33.8 0.1 1 300 . 28 MET HB2 H 2.7 0.02 2 301 . 28 MET HB3 H 2.51 0.02 2 302 . 28 MET HG2 H 2.4 0.02 2 303 . 28 MET HG3 H 2.24 0.02 2 304 . 28 MET CE C 18.7 0.1 1 305 . 28 MET HE H 2.4 0.02 1 306 . 29 GLU H H 8.28 0.02 1 307 . 29 GLU N N 118.2 0.1 1 308 . 29 GLU CA C 60 0.1 1 309 . 29 GLU HA H 3.9 0.02 1 310 . 29 GLU C C 179.7 0.1 1 311 . 29 GLU CB C 29.3 0.1 1 312 . 29 GLU HB2 H 2.17 0.02 2 313 . 29 GLU HB3 H 2.08 0.02 2 314 . 29 GLU CG C 36.2 0.1 1 315 . 29 GLU HG2 H 2.47 0.02 1 316 . 29 GLU HG3 H 2.47 0.02 1 317 . 30 SER H H 8.04 0.02 1 318 . 30 SER N N 116.2 0.1 1 319 . 30 SER CA C 61.7 0.1 1 320 . 30 SER HA H 4.16 0.02 1 321 . 30 SER C C 175.9 0.1 1 322 . 30 SER CB C 62.6 0.1 1 323 . 30 SER HB2 H 3.87 0.02 1 324 . 30 SER HB3 H 3.87 0.02 1 325 . 31 ALA H H 7.97 0.02 1 326 . 31 ALA N N 124.5 0.1 1 327 . 31 ALA CA C 54.8 0.1 1 328 . 31 ALA HA H 3.77 0.02 1 329 . 31 ALA C C 179.3 0.1 1 330 . 31 ALA CB C 17.4 0.1 1 331 . 31 ALA HB H 0.76 0.02 1 332 . 32 MET H H 8.24 0.02 1 333 . 32 MET N N 114.9 0.1 1 334 . 32 MET CA C 60.1 0.1 1 335 . 32 MET HA H 3.62 0.02 1 336 . 32 MET C C 178.2 0.1 1 337 . 32 MET CB C 33.2 0.1 1 338 . 32 MET HB2 H 2.11 0.02 2 339 . 32 MET HB3 H 1.83 0.02 2 340 . 32 MET HG2 H 2.73 0.02 1 341 . 32 MET HG3 H 2.73 0.02 1 342 . 32 MET CE C 17 0.1 1 343 . 32 MET HE H 2.11 0.02 1 344 . 33 GLU H H 7.34 0.02 1 345 . 33 GLU N N 118.2 0.1 1 346 . 33 GLU CA C 59.2 0.1 1 347 . 33 GLU HA H 3.95 0.02 1 348 . 33 GLU C C 179.2 0.1 1 349 . 33 GLU CB C 29.5 0.1 1 350 . 33 GLU HB2 H 2.2 0.02 2 351 . 33 GLU HB3 H 2.08 0.02 2 352 . 33 GLU CG C 36 0.1 1 353 . 33 GLU HG2 H 2.35 0.02 1 354 . 33 GLU HG3 H 2.35 0.02 1 355 . 34 ASP H H 7.87 0.02 1 356 . 34 ASP N N 120.4 0.1 1 357 . 34 ASP CA C 57.3 0.1 1 358 . 34 ASP HA H 4.31 0.02 1 359 . 34 ASP C C 179.1 0.1 1 360 . 34 ASP CB C 40.5 0.1 1 361 . 34 ASP HB2 H 2.56 0.02 2 362 . 34 ASP HB3 H 2.5 0.02 2 363 . 35 LEU H H 8.25 0.02 1 364 . 35 LEU N N 116.8 0.1 1 365 . 35 LEU CA C 56.5 0.1 1 366 . 35 LEU HA H 3.87 0.02 1 367 . 35 LEU C C 177.7 0.1 1 368 . 35 LEU CB C 43.8 0.1 1 369 . 35 LEU HB2 H 1.75 0.02 2 370 . 35 LEU HB3 H 1.65 0.02 2 371 . 35 LEU CG C 26.9 0.1 1 372 . 35 LEU HD1 H 0.79 0.02 2 373 . 35 LEU HD2 H 0.7 0.02 2 374 . 35 LEU HG H 1.28 0.02 1 375 . 36 GLN H H 7.32 0.02 1 376 . 36 GLN N N 115.8 0.1 1 377 . 36 GLN CA C 55.9 0.1 1 378 . 36 GLN HA H 4.29 0.02 1 379 . 36 GLN C C 175.4 0.1 1 380 . 36 GLN CB C 31.1 0.1 1 381 . 36 GLN HB2 H 2.22 0.02 2 382 . 36 GLN HB3 H 1.98 0.02 2 383 . 36 GLN CG C 35.6 0.1 1 384 . 36 GLN HG2 H 2.49 0.02 1 385 . 36 GLN HG3 H 2.49 0.02 1 386 . 36 GLN NE2 N 111.1 0.1 1 387 . 36 GLN HE21 H 7.19 0.02 2 388 . 36 GLN HE22 H 6.84 0.02 2 389 . 37 ASP H H 7.36 0.02 1 390 . 37 ASP N N 121.2 0.1 1 391 . 37 ASP CA C 55 0.1 1 392 . 37 ASP HA H 4.48 0.02 1 393 . 37 ASP C C 176.1 0.1 1 394 . 37 ASP CB C 41.4 0.1 1 395 . 37 ASP HB2 H 2.74 0.02 2 396 . 37 ASP HB3 H 2.65 0.02 2 397 . 38 MET H H 8.26 0.02 1 398 . 38 MET N N 123.5 0.1 1 399 . 38 MET CA C 55 0.1 1 400 . 38 MET HA H 4.31 0.02 1 401 . 38 MET C C 175.2 0.1 1 402 . 38 MET CB C 32.9 0.1 1 403 . 38 MET HB2 H 1.92 0.02 1 404 . 38 MET HB3 H 1.92 0.02 1 405 . 38 MET CG C 31.9 0.1 1 406 . 38 MET HG2 H 2.47 0.02 1 407 . 38 MET HG3 H 2.47 0.02 1 408 . 38 MET CE C 16.9 0.1 1 409 . 38 MET HE H 2.01 0.02 1 410 . 39 PHE H H 7.59 0.02 1 411 . 39 PHE N N 120.4 0.1 1 412 . 39 PHE CA C 56.3 0.1 1 413 . 39 PHE HA H 4.71 0.02 1 414 . 39 PHE C C 174.5 0.1 1 415 . 39 PHE CB C 40.1 0.1 1 416 . 39 PHE HB2 H 3.07 0.02 2 417 . 39 PHE HB3 H 2.9 0.02 2 418 . 39 PHE HD1 H 7.05 0.02 1 419 . 39 PHE HD2 H 7.05 0.02 1 420 . 39 PHE CE1 C 130.8 0.1 1 421 . 39 PHE HE1 H 7.15 0.02 1 422 . 39 PHE CE2 C 130.8 0.1 1 423 . 39 PHE HE2 H 7.15 0.02 1 424 . 39 PHE HZ H 7.05 0.02 1 425 . 40 ILE H H 8.25 0.02 1 426 . 40 ILE N N 121.5 0.1 1 427 . 40 ILE CA C 60.8 0.1 1 428 . 40 ILE HA H 4.15 0.02 1 429 . 40 ILE C C 175.3 0.1 1 430 . 40 ILE CB C 39.5 0.1 1 431 . 40 ILE HB H 1.72 0.02 1 432 . 40 ILE CG2 C 20.7 0.1 1 433 . 40 ILE HG2 H 0.68 0.02 1 434 . 40 ILE CG1 C 27.1 0.1 1 435 . 40 ILE HG12 H 1.36 0.02 2 436 . 40 ILE HG13 H 1.03 0.02 2 437 . 40 ILE HD1 H 0.85 0.02 1 438 . 41 VAL H H 8.29 0.02 1 439 . 41 VAL N N 121.4 0.1 1 440 . 41 VAL CA C 60.7 0.1 1 441 . 41 VAL HA H 4.34 0.02 1 442 . 41 VAL C C 175.4 0.1 1 443 . 41 VAL CB C 34.4 0.1 1 444 . 41 VAL HB H 2.07 0.02 1 445 . 41 VAL CG1 C 20.4 0.1 1 446 . 41 VAL HG1 H 0.87 0.02 1 447 . 41 VAL CG2 C 20.4 0.1 1 448 . 41 VAL HG2 H 0.87 0.02 1 449 . 42 HIS H H 9.18 0.02 1 450 . 42 HIS N N 119.6 0.1 1 451 . 42 HIS CA C 56.3 0.1 1 452 . 42 HIS HA H 4.9 0.02 1 453 . 42 HIS C C 174.7 0.1 1 454 . 42 HIS CB C 31.4 0.1 1 455 . 42 HIS HB2 H 3.43 0.02 2 456 . 42 HIS HB3 H 3.15 0.02 2 457 . 42 HIS CD2 C 120.6 0.1 1 458 . 42 HIS HD2 H 7.3 0.02 1 459 . 42 HIS CE1 C 136.7 0.1 1 460 . 42 HIS HE1 H 8.33 0.02 1 461 . 43 THR H H 7.76 0.02 1 462 . 43 THR N N 109.3 0.1 1 463 . 43 THR CA C 59.7 0.1 1 464 . 43 THR HA H 4.85 0.02 1 465 . 43 THR C C 175.3 0.1 1 466 . 43 THR CB C 72.7 0.1 1 467 . 43 THR HB H 4.7 0.02 1 468 . 43 THR HG2 H 1.25 0.02 1 469 . 44 ILE H H 8.81 0.02 1 470 . 44 ILE N N 121.5 0.1 1 471 . 44 ILE CA C 62.8 0.1 1 472 . 44 ILE HA H 4.02 0.02 1 473 . 44 ILE C C 177.2 0.1 1 474 . 44 ILE CB C 38.1 0.1 1 475 . 44 ILE HB H 1.91 0.02 1 476 . 44 ILE CG2 C 17.8 0.1 1 477 . 44 ILE HG2 H 0.99 0.02 1 478 . 44 ILE CG1 C 29 0.1 1 479 . 44 ILE HG12 H 1.54 0.02 2 480 . 44 ILE HG13 H 1.37 0.02 2 481 . 44 ILE CD1 C 13.7 0.1 1 482 . 44 ILE HD1 H 0.96 0.02 1 483 . 45 GLU H H 8.75 0.02 1 484 . 45 GLU N N 121.4 0.1 1 485 . 45 GLU CA C 60.3 0.1 1 486 . 45 GLU HA H 4.12 0.02 1 487 . 45 GLU C C 180 0.1 1 488 . 45 GLU CB C 28.9 0.1 1 489 . 45 GLU HB2 H 2.11 0.02 2 490 . 45 GLU HB3 H 1.97 0.02 2 491 . 45 GLU CG C 37 0.1 1 492 . 45 GLU HG2 H 2.44 0.02 2 493 . 45 GLU HG3 H 2.3 0.02 2 494 . 46 GLU H H 7.89 0.02 1 495 . 46 GLU N N 119 0.1 1 496 . 46 GLU CA C 58.7 0.1 1 497 . 46 GLU HA H 4.15 0.02 1 498 . 46 GLU C C 179.9 0.1 1 499 . 46 GLU CB C 30.9 0.1 1 500 . 46 GLU HB2 H 2.09 0.02 2 501 . 46 GLU HB3 H 1.97 0.02 2 502 . 46 GLU CG C 37.1 0.1 1 503 . 46 GLU HG2 H 2.42 0.02 2 504 . 46 GLU HG3 H 2.35 0.02 2 505 . 47 ILE H H 7.81 0.02 1 506 . 47 ILE N N 119.9 0.1 1 507 . 47 ILE CA C 63.1 0.1 1 508 . 47 ILE HA H 3.95 0.02 1 509 . 47 ILE C C 176.9 0.1 1 510 . 47 ILE CB C 37.5 0.1 1 511 . 47 ILE HB H 2.03 0.02 1 512 . 47 ILE CG2 C 18.9 0.1 1 513 . 47 ILE HG2 H 1.09 0.02 1 514 . 47 ILE HG12 H 1.53 0.02 1 515 . 47 ILE HG13 H 1.53 0.02 1 516 . 47 ILE CD1 C 14.4 0.1 1 517 . 47 ILE HD1 H 0.91 0.02 1 518 . 48 GLU H H 8.55 0.02 1 519 . 48 GLU N N 121.7 0.1 1 520 . 48 GLU CA C 60.1 0.1 1 521 . 48 GLU HA H 3.99 0.02 1 522 . 48 GLU C C 180.1 0.1 1 523 . 48 GLU CB C 29.1 0.1 1 524 . 48 GLU HB2 H 2.14 0.02 2 525 . 48 GLU HB3 H 2.03 0.02 2 526 . 48 GLU CG C 36.8 0.1 1 527 . 48 GLU HG2 H 2.5 0.02 2 528 . 48 GLU HG3 H 2.25 0.02 2 529 . 49 GLY H H 8.03 0.02 1 530 . 49 GLY N N 107.2 0.1 1 531 . 49 GLY CA C 47.1 0.1 1 532 . 49 GLY HA2 H 3.99 0.02 1 533 . 49 GLY HA3 H 3.99 0.02 1 534 . 49 GLY C C 176.8 0.1 1 535 . 50 LEU H H 7.83 0.02 1 536 . 50 LEU N N 123.9 0.1 1 537 . 50 LEU CA C 57.8 0.1 1 538 . 50 LEU HA H 4.18 0.02 1 539 . 50 LEU C C 180.6 0.1 1 540 . 50 LEU CB C 42.6 0.1 1 541 . 50 LEU HB2 H 1.9 0.02 2 542 . 50 LEU HB3 H 1.74 0.02 2 543 . 50 LEU CD1 C 26.9 0.1 1 544 . 50 LEU HD1 H 0.71 0.02 2 545 . 50 LEU CD2 C 23.7 0.1 1 546 . 50 LEU HD2 H 0.49 0.02 2 547 . 50 LEU HG H 1.27 0.02 1 548 . 51 ILE H H 8.58 0.02 1 549 . 51 ILE N N 122.9 0.1 1 550 . 51 ILE CA C 66.2 0.1 1 551 . 51 ILE HA H 3.76 0.02 1 552 . 51 ILE C C 178.2 0.1 1 553 . 51 ILE HB H 1.94 0.02 1 554 . 51 ILE CG2 C 16.9 0.1 1 555 . 51 ILE HG2 H 0.98 0.02 1 556 . 51 ILE CG1 C 30.5 0.1 1 557 . 51 ILE HG12 H 1.8 0.02 1 558 . 51 ILE HG13 H 1.8 0.02 1 559 . 51 ILE CD1 C 14.5 0.1 1 560 . 51 ILE HD1 H 0.77 0.02 1 561 . 52 SER H H 8.28 0.02 1 562 . 52 SER N N 115.7 0.1 1 563 . 52 SER CA C 61.9 0.1 1 564 . 52 SER HA H 4.38 0.02 1 565 . 52 SER C C 177.7 0.1 1 566 . 52 SER CB C 62.6 0.1 1 567 . 52 SER HB2 H 4.06 0.02 1 568 . 52 SER HB3 H 4.06 0.02 1 569 . 53 ALA H H 8.16 0.02 1 570 . 53 ALA N N 123.7 0.1 1 571 . 53 ALA CA C 55.3 0.1 1 572 . 53 ALA HA H 4.3 0.02 1 573 . 53 ALA C C 180.6 0.1 1 574 . 53 ALA CB C 18.3 0.1 1 575 . 53 ALA HB H 1.6 0.02 1 576 . 54 HIS H H 8.38 0.02 1 577 . 54 HIS N N 122.3 0.1 1 578 . 54 HIS CA C 59 0.1 1 579 . 54 HIS HA H 4.96 0.02 1 580 . 54 HIS C C 177.7 0.1 1 581 . 54 HIS CB C 31.3 0.1 1 582 . 54 HIS HB2 H 3.35 0.02 2 583 . 54 HIS HB3 H 3.1 0.02 2 584 . 54 HIS CD2 C 119.7 0.1 1 585 . 54 HIS HD2 H 7.38 0.02 1 586 . 54 HIS CE1 C 135.9 0.1 1 587 . 54 HIS HE1 H 7.45 0.02 1 588 . 55 ASP H H 8.85 0.02 1 589 . 55 ASP N N 121.7 0.1 1 590 . 55 ASP CA C 58.1 0.1 1 591 . 55 ASP HA H 4.37 0.02 1 592 . 55 ASP C C 180 0.1 1 593 . 55 ASP CB C 40.3 0.1 1 594 . 55 ASP HB2 H 2.94 0.02 2 595 . 55 ASP HB3 H 2.73 0.02 2 596 . 56 GLN H H 8.24 0.02 1 597 . 56 GLN N N 120.6 0.1 1 598 . 56 GLN CA C 59.2 0.1 1 599 . 56 GLN HA H 4.12 0.02 1 600 . 56 GLN C C 179.5 0.1 1 601 . 56 GLN CB C 28 0.1 1 602 . 56 GLN HB2 H 2.31 0.02 1 603 . 56 GLN HB3 H 2.31 0.02 1 604 . 56 GLN CG C 33.8 0.1 1 605 . 56 GLN HG2 H 2.55 0.02 2 606 . 56 GLN HG3 H 2.45 0.02 2 607 . 56 GLN NE2 N 112.4 0.02 1 608 . 56 GLN HE21 H 7.6 0.02 2 609 . 56 GLN HE22 H 6.9 0.02 2 610 . 57 PHE H H 8.46 0.02 1 611 . 57 PHE N N 122.8 0.1 1 612 . 57 PHE CA C 61.9 0.1 1 613 . 57 PHE HA H 4.4 0.02 1 614 . 57 PHE C C 179.5 0.1 1 615 . 57 PHE CB C 38.6 0.1 1 616 . 57 PHE HB2 H 3.5 0.02 2 617 . 57 PHE HB3 H 3.46 0.02 2 618 . 57 PHE CD1 C 129.8 0.1 1 619 . 57 PHE HD1 H 7.3 0.02 1 620 . 57 PHE CD2 C 129.8 0.1 1 621 . 57 PHE HD2 H 7.3 0.02 1 622 . 57 PHE HE1 H 7.19 0.02 1 623 . 57 PHE HE2 H 7.19 0.02 1 624 . 57 PHE CZ C 129.2 0.1 1 625 . 57 PHE HZ H 6.83 0.02 1 626 . 58 LYS H H 9.02 0.02 1 627 . 58 LYS N N 121.1 0.1 1 628 . 58 LYS CA C 60.7 0.1 1 629 . 58 LYS HA H 4.36 0.02 1 630 . 58 LYS C C 180 0.1 1 631 . 58 LYS CB C 31.7 0.1 1 632 . 58 LYS HB2 H 1.92 0.02 2 633 . 58 LYS HB3 H 1.76 0.02 2 634 . 58 LYS HG2 H 1.3 0.02 1 635 . 58 LYS HG3 H 1.3 0.02 1 636 . 58 LYS HD2 H 1.65 0.02 1 637 . 58 LYS HD3 H 1.65 0.02 1 638 . 58 LYS CE C 37.8 0.1 1 639 . 58 LYS HE2 H 3.62 0.02 1 640 . 58 LYS HE3 H 3.62 0.02 1 641 . 59 SER H H 7.97 0.02 1 642 . 59 SER N N 115.8 0.1 1 643 . 59 SER CA C 61.4 0.1 1 644 . 59 SER HA H 4.39 0.02 1 645 . 59 SER C C 175.2 0.1 1 646 . 59 SER CB C 63.1 0.1 1 647 . 59 SER HB2 H 4.09 0.02 1 648 . 59 SER HB3 H 4.09 0.02 1 649 . 60 THR H H 7.8 0.02 1 650 . 60 THR N N 112.6 0.1 1 651 . 60 THR CA C 62.7 0.1 1 652 . 60 THR HA H 4.69 0.02 1 653 . 60 THR C C 175.9 0.1 1 654 . 60 THR CB C 70.4 0.1 1 655 . 60 THR HB H 4.51 0.02 1 656 . 60 THR CG2 C 21.6 0.1 1 657 . 60 THR HG2 H 1.42 0.02 1 658 . 61 LEU H H 7.44 0.02 1 659 . 61 LEU N N 123.5 0.1 1 660 . 61 LEU CA C 59.2 0.1 1 661 . 61 LEU HA H 4.48 0.02 1 662 . 61 LEU CB C 39.4 0.1 1 663 . 61 LEU HB2 H 1.67 0.02 1 664 . 61 LEU HB3 H 1.67 0.02 1 665 . 61 LEU HD1 H 0.97 0.02 2 666 . 61 LEU HD2 H 0.84 0.02 2 667 . 61 LEU HG H 2.18 0.02 1 668 . 62 PRO CA C 66.6 0.1 1 669 . 62 PRO HA H 4.5 0.02 1 670 . 62 PRO C C 179.8 0.1 1 671 . 62 PRO CB C 30.8 0.1 1 672 . 62 PRO HB2 H 2.43 0.02 2 673 . 62 PRO HB3 H 2.2 0.02 2 674 . 62 PRO CG C 28.5 0.1 1 675 . 62 PRO HG2 H 1.96 0.02 1 676 . 62 PRO HG3 H 1.96 0.02 1 677 . 62 PRO CD C 50.7 0.1 1 678 . 62 PRO HD2 H 3.65 0.02 2 679 . 62 PRO HD3 H 3.81 0.02 2 680 . 63 ASP H H 7.8 0.02 1 681 . 63 ASP N N 117.2 0.1 1 682 . 63 ASP CA C 57.1 0.1 1 683 . 63 ASP HA H 4.42 0.02 1 684 . 63 ASP C C 178.9 0.1 1 685 . 63 ASP CB C 40.3 0.1 1 686 . 63 ASP HB2 H 2.74 0.02 2 687 . 63 ASP HB3 H 2.58 0.02 2 688 . 64 ALA H H 7.92 0.02 1 689 . 64 ALA N N 125.7 0.1 1 690 . 64 ALA CA C 55 0.1 1 691 . 64 ALA HA H 4.06 0.02 1 692 . 64 ALA C C 178.5 0.1 1 693 . 64 ALA CB C 18.9 0.1 1 694 . 64 ALA HB H 1.38 0.02 1 695 . 65 ASP H H 8.67 0.02 1 696 . 65 ASP N N 118.8 0.1 1 697 . 65 ASP CA C 56.6 0.1 1 698 . 65 ASP HA H 3.63 0.02 1 699 . 65 ASP C C 178.2 0.1 1 700 . 65 ASP CB C 41.7 0.1 1 701 . 65 ASP HB2 H 3 0.02 2 702 . 65 ASP HB3 H 2.79 0.02 2 703 . 66 ARG H H 7.51 0.02 1 704 . 66 ARG N N 117 0.1 1 705 . 66 ARG CA C 59.4 0.1 1 706 . 66 ARG HA H 3.93 0.02 1 707 . 66 ARG C C 179.4 0.1 1 708 . 66 ARG CB C 30.3 0.1 1 709 . 66 ARG HB2 H 1.97 0.02 2 710 . 66 ARG HB3 H 1.85 0.02 2 711 . 66 ARG CG C 28 0.1 1 712 . 66 ARG HG2 H 1.64 0.02 1 713 . 66 ARG HG3 H 1.64 0.02 1 714 . 66 ARG HD2 H 3.23 0.02 1 715 . 66 ARG HD3 H 3.23 0.02 1 716 . 67 GLU H H 7.49 0.02 1 717 . 67 GLU N N 123.1 0.1 1 718 . 67 GLU CA C 58.1 0.1 1 719 . 67 GLU HA H 4.25 0.02 1 720 . 67 GLU C C 177 0.1 1 721 . 67 GLU CB C 28.1 0.1 1 722 . 67 GLU HB2 H 1.8 0.02 2 723 . 67 GLU HB3 H 1.71 0.02 2 724 . 67 GLU HG2 H 2.29 0.02 1 725 . 67 GLU HG3 H 2.29 0.02 1 726 . 68 ARG H H 8.02 0.02 1 727 . 68 ARG N N 120.9 0.1 1 728 . 68 ARG CA C 59.6 0.1 1 729 . 68 ARG HA H 4.08 0.02 1 730 . 68 ARG C C 177.9 0.1 1 731 . 68 ARG HB2 H 1.88 0.02 2 732 . 68 ARG HB3 H 1.17 0.02 2 733 . 68 ARG HG2 H 1.42 0.02 2 734 . 68 ARG HG3 H 0.98 0.02 2 735 . 68 ARG HD2 H 2.8 0.02 1 736 . 68 ARG HD3 H 2.8 0.02 1 737 . 68 ARG NE N 78.2 0.1 1 738 . 68 ARG HE H 5.85 0.02 1 739 . 69 GLU H H 8.04 0.02 1 740 . 69 GLU N N 115.4 0.1 1 741 . 69 GLU CA C 59.7 0.1 1 742 . 69 GLU HA H 3.8 0.02 1 743 . 69 GLU C C 179.4 0.1 1 744 . 69 GLU CB C 29.4 0.1 1 745 . 69 GLU HB2 H 2.01 0.02 2 746 . 69 GLU HB3 H 1.94 0.02 2 747 . 69 GLU CG C 36.1 0.1 1 748 . 69 GLU HG2 H 2.31 0.02 1 749 . 69 GLU HG3 H 2.31 0.02 1 750 . 70 ALA H H 7.96 0.02 1 751 . 70 ALA N N 123.8 0.02 1 752 . 70 ALA CA C 55.3 0.1 1 753 . 70 ALA HA H 4.1 0.02 1 754 . 70 ALA C C 180.8 0.1 1 755 . 70 ALA CB C 18.18 0.1 1 756 . 70 ALA HB H 1.42 0.02 1 757 . 71 ILE H H 8.3 0.02 1 758 . 71 ILE N N 120.1 0.1 1 759 . 71 ILE CA C 56.7 0.1 1 760 . 71 ILE HA H 3.47 0.02 1 761 . 71 ILE C C 178.6 0.1 1 762 . 71 ILE CB C 41.8 0.1 1 763 . 71 ILE HB H 1.73 0.02 1 764 . 71 ILE CG2 C 19.1 0.1 1 765 . 71 ILE HG2 H 0.58 0.02 1 766 . 71 ILE HG12 H 0.93 0.02 1 767 . 71 ILE HG13 H 0.93 0.02 1 768 . 71 ILE CD1 C 15.2 0.1 1 769 . 71 ILE HD1 H 0.42 0.02 1 770 . 72 LEU H H 8.15 0.02 1 771 . 72 LEU N N 118.8 0.1 1 772 . 72 LEU CA C 58.2 0.1 1 773 . 72 LEU HA H 4.14 0.02 1 774 . 72 LEU C C 180 0.1 1 775 . 72 LEU CB C 41 0.1 1 776 . 72 LEU HB2 H 2.01 0.02 2 777 . 72 LEU HB3 H 1.92 0.02 2 778 . 72 LEU HD1 H 0.97 0.02 1 779 . 72 LEU HD2 H 0.97 0.02 1 780 . 72 LEU HG H 1.59 0.02 1 781 . 73 ALA H H 8.33 0.02 1 782 . 73 ALA N N 122.1 0.1 1 783 . 73 ALA CA C 55.3 0.1 1 784 . 73 ALA HA H 4.21 0.02 1 785 . 73 ALA C C 180.7 0.1 1 786 . 73 ALA CB C 18 0.1 1 787 . 73 ALA HB H 1.6 0.02 1 788 . 74 ILE H H 7.81 0.02 1 789 . 74 ILE N N 121.5 0.1 1 790 . 74 ILE CA C 65.6 0.1 1 791 . 74 ILE HA H 3.89 0.02 1 792 . 74 ILE C C 178 0.1 1 793 . 74 ILE CB C 39.2 0.1 1 794 . 74 ILE HB H 2.27 0.02 1 795 . 74 ILE CG2 C 20.2 0.1 1 796 . 74 ILE HG2 H 1.21 0.02 1 797 . 74 ILE HG12 H 2.13 0.02 2 798 . 74 ILE HG13 H 1.99 0.02 2 799 . 74 ILE CD1 C 17.2 0.1 1 800 . 74 ILE HD1 H 1.07 0.02 1 801 . 75 HIS H H 7.43 0.02 1 802 . 75 HIS N N 118.8 0.1 1 803 . 75 HIS CA C 61 0.1 1 804 . 75 HIS HA H 4.03 0.02 1 805 . 75 HIS C C 177.9 0.1 1 806 . 75 HIS CB C 31 0.1 1 807 . 75 HIS HB2 H 3.37 0.02 2 808 . 75 HIS HB3 H 3.08 0.02 2 809 . 75 HIS CD2 C 118.9 0.1 1 810 . 75 HIS HD2 H 6.57 0.02 1 811 . 75 HIS CE1 C 138.6 0.1 1 812 . 75 HIS HE1 H 7.63 0.02 1 813 . 76 LYS H H 8.28 0.02 1 814 . 76 LYS N N 117.8 0.1 1 815 . 76 LYS CA C 59.3 0.1 1 816 . 76 LYS HA H 4.02 0.02 1 817 . 76 LYS C C 178.9 0.1 1 818 . 76 LYS CB C 32.6 0.1 1 819 . 76 LYS HB2 H 2.01 0.02 1 820 . 76 LYS HB3 H 2.01 0.02 1 821 . 76 LYS HG2 H 1.58 0.02 1 822 . 76 LYS HG3 H 1.58 0.02 1 823 . 76 LYS HD2 H 1.72 0.02 1 824 . 76 LYS HD3 H 1.72 0.02 1 825 . 77 GLU H H 8.14 0.02 1 826 . 77 GLU N N 121.9 0.1 1 827 . 77 GLU CA C 58.6 0.1 1 828 . 77 GLU HA H 4.38 0.02 1 829 . 77 GLU C C 178.1 0.1 1 830 . 77 GLU CB C 28.9 0.1 1 831 . 77 GLU HB2 H 2.25 0.02 2 832 . 77 GLU HB3 H 2.14 0.02 2 833 . 77 GLU CG C 35 0.1 1 834 . 77 GLU HG2 H 2.4 0.02 1 835 . 77 GLU HG3 H 2.4 0.02 1 836 . 78 ALA H H 7.78 0.02 1 837 . 78 ALA N N 121.9 0.1 1 838 . 78 ALA CA C 55.6 0.1 1 839 . 78 ALA HA H 3.83 0.02 1 840 . 78 ALA C C 179.2 0.1 1 841 . 78 ALA CB C 17.3 0.1 1 842 . 78 ALA HB H 1.32 0.02 1 843 . 79 GLN H H 7.62 0.02 1 844 . 79 GLN N N 115.2 0.1 1 845 . 79 GLN CA C 58.6 0.1 1 846 . 79 GLN HA H 3.9 0.02 1 847 . 79 GLN C C 178.1 0.1 1 848 . 79 GLN CB C 28.6 0.1 1 849 . 79 GLN HB2 H 2.16 0.02 2 850 . 79 GLN HB3 H 2.1 0.02 2 851 . 79 GLN CG C 33.5 0.1 1 852 . 79 GLN HG2 H 2.29 0.02 1 853 . 79 GLN HG3 H 2.29 0.02 1 854 . 79 GLN NE2 N 112.6 0.02 1 855 . 79 GLN HE21 H 7.45 0.02 2 856 . 79 GLN HE22 H 6.85 0.02 2 857 . 80 ARG H H 8.35 0.02 1 858 . 80 ARG N N 121.4 0.1 1 859 . 80 ARG CA C 59.4 0.1 1 860 . 80 ARG HA H 4.08 0.02 1 861 . 80 ARG C C 180.1 0.1 1 862 . 80 ARG CB C 30.1 0.1 1 863 . 80 ARG HB2 H 2.05 0.02 2 864 . 80 ARG HB3 H 1.96 0.02 2 865 . 80 ARG HG2 H 1.73 0.02 2 866 . 80 ARG HG3 H 1.55 0.02 2 867 . 81 ILE H H 8.29 0.02 1 868 . 81 ILE N N 121.1 0.1 1 869 . 81 ILE CA C 65.6 0.1 1 870 . 81 ILE HA H 3.53 0.02 1 871 . 81 ILE C C 179.2 0.1 1 872 . 81 ILE CB C 38.2 0.1 1 873 . 81 ILE HB H 1.69 0.02 1 874 . 81 ILE CG2 C 17.7 0.1 1 875 . 81 ILE HG2 H 1 0.02 1 876 . 81 ILE HG12 H 1.81 0.02 2 877 . 81 ILE HG13 H 1.74 0.02 2 878 . 81 ILE CD1 C 13.9 0.1 1 879 . 81 ILE HD1 H 0.81 0.02 1 880 . 82 ALA H H 7.89 0.02 1 881 . 82 ALA N N 122.7 0.1 1 882 . 82 ALA CA C 56.3 0.1 1 883 . 82 ALA HA H 3.92 0.02 1 884 . 82 ALA C C 179.5 0.1 1 885 . 82 ALA CB C 18 0.1 1 886 . 82 ALA HB H 1.55 0.02 1 887 . 83 GLU H H 8.68 0.02 1 888 . 83 GLU N N 118.2 0.1 1 889 . 83 GLU CA C 59.4 0.1 1 890 . 83 GLU HA H 4.06 0.02 1 891 . 83 GLU C C 180.9 0.1 1 892 . 83 GLU CB C 29.8 0.1 1 893 . 83 GLU HB2 H 2.15 0.02 2 894 . 83 GLU HB3 H 2.08 0.02 2 895 . 83 GLU CG C 36.3 0.1 1 896 . 83 GLU HG2 H 2.45 0.02 2 897 . 83 GLU HG3 H 2.28 0.02 2 898 . 84 SER H H 8.4 0.02 1 899 . 84 SER N N 114.5 0.1 1 900 . 84 SER CA C 61.2 0.1 1 901 . 84 SER HA H 4.18 0.02 1 902 . 84 SER C C 174.7 0.1 1 903 . 84 SER CB C 63.3 0.1 1 904 . 84 SER HB2 H 3.95 0.02 1 905 . 84 SER HB3 H 3.95 0.02 1 906 . 85 ASN H H 7.3 0.02 1 907 . 85 ASN N N 116 0.1 1 908 . 85 ASN CA C 53.6 0.1 1 909 . 85 ASN HA H 4.78 0.02 1 910 . 85 ASN C C 172.9 0.1 1 911 . 85 ASN CB C 40.6 0.1 1 912 . 85 ASN HB2 H 2.88 0.02 2 913 . 85 ASN HB3 H 2.46 0.02 2 914 . 85 ASN ND2 N 116.8 0.1 1 915 . 85 ASN HD21 H 8.03 0.02 2 916 . 85 ASN HD22 H 7.25 0.02 2 917 . 86 HIS H H 7.7 0.02 1 918 . 86 HIS N N 115.6 0.1 1 919 . 86 HIS CA C 57.2 0.1 1 920 . 86 HIS HA H 4.26 0.02 1 921 . 86 HIS C C 174 0.1 1 922 . 86 HIS CB C 26.6 0.1 1 923 . 86 HIS HB2 H 3.42 0.02 2 924 . 86 HIS HB3 H 3.32 0.02 2 925 . 86 HIS CD2 C 119.9 0.1 1 926 . 86 HIS HD2 H 7.16 0.02 1 927 . 86 HIS CE1 C 137 0.1 1 928 . 86 HIS HE1 H 8.3 0.02 1 929 . 87 ILE H H 8.45 0.02 1 930 . 87 ILE N N 120 0.1 1 931 . 87 ILE CA C 60.7 0.1 1 932 . 87 ILE HA H 4.12 0.02 1 933 . 87 ILE C C 175.5 0.1 1 934 . 87 ILE CB C 40 0.1 1 935 . 87 ILE HB H 1.63 0.02 1 936 . 87 ILE CG2 C 17.3 0.1 1 937 . 87 ILE HG2 H 0.81 0.02 1 938 . 87 ILE HG12 H 1.52 0.02 1 939 . 87 ILE HG13 H 1.52 0.02 1 940 . 87 ILE HD1 H 1.03 0.02 1 941 . 88 LYS H H 8.59 0.02 1 942 . 88 LYS N N 128.1 0.1 1 943 . 88 LYS CA C 55.7 0.1 1 944 . 88 LYS HA H 4.35 0.02 1 945 . 88 LYS C C 175.9 0.1 1 946 . 88 LYS CB C 32.3 0.1 1 947 . 88 LYS HB2 H 1.75 0.02 1 948 . 88 LYS HB3 H 1.75 0.02 1 949 . 88 LYS CG C 24.5 0.1 1 950 . 88 LYS HG2 H 1.46 0.02 2 951 . 88 LYS HG3 H 1.37 0.02 2 952 . 88 LYS CD C 28.8 0.1 1 953 . 89 LEU H H 8.45 0.02 1 954 . 89 LEU N N 126.3 0.1 1 955 . 89 LEU CA C 54.4 0.1 1 956 . 89 LEU HA H 4.54 0.02 1 957 . 89 LEU CB C 43.1 0.1 1 958 . 89 LEU HB2 H 1.78 0.02 2 959 . 89 LEU HB3 H 1.63 0.02 2 960 . 89 LEU HD1 H 0.91 0.02 1 961 . 89 LEU HD2 H 0.91 0.02 1 962 . 89 LEU HG H 1.69 0.02 1 963 . 90 SER CA C 58.8 0.1 1 964 . 90 SER HA H 3.93 0.02 1 965 . 90 SER C C 175.4 0.1 1 966 . 90 SER CB C 63.7 0.1 1 967 . 91 GLY H H 8.29 0.02 1 968 . 91 GLY N N 110.3 0.1 1 969 . 91 GLY CA C 45.55 0.1 1 970 . 91 GLY HA2 H 4.11 0.02 2 971 . 91 GLY HA3 H 3.94 0.02 2 972 . 91 GLY C C 174 0.1 1 973 . 92 SER H H 7.97 0.02 1 974 . 92 SER N N 115.3 0.1 1 975 . 92 SER CA C 57.7 0.1 1 976 . 92 SER HA H 4.44 0.02 1 977 . 92 SER CB C 64.3 0.1 1 978 . 92 SER HB2 H 3.72 0.02 1 979 . 92 SER HB3 H 3.72 0.02 1 980 . 94 PRO CA C 63.8 0.1 1 981 . 94 PRO HA H 4.88 0.02 1 982 . 94 PRO C C 177.3 0.1 1 983 . 94 PRO CB C 31.7 0.1 1 984 . 94 PRO HB2 H 1.73 0.02 2 985 . 94 PRO HB3 H 1.97 0.02 2 986 . 94 PRO CG C 25.8 0.1 1 987 . 94 PRO HG2 H 1.06 0.02 2 988 . 94 PRO HG3 H 1.27 0.02 2 989 . 94 PRO HD2 H 4.2 0.02 2 990 . 94 PRO HD3 H 4.03 0.02 2 991 . 95 TYR H H 8.68 0.02 1 992 . 95 TYR N N 116.2 0.1 1 993 . 95 TYR CA C 57.8 0.1 1 994 . 95 TYR HA H 4.66 0.02 1 995 . 95 TYR C C 175.4 0.1 1 996 . 95 TYR CB C 39.6 0.1 1 997 . 95 TYR HB2 H 3.31 0.02 2 998 . 95 TYR HB3 H 2.77 0.02 2 999 . 95 TYR HD1 H 7.06 0.02 1 1000 . 95 TYR HD2 H 7.06 0.02 1 1001 . 95 TYR CE1 C 118.5 0.1 1 1002 . 95 TYR HE1 H 6.97 0.02 1 1003 . 95 TYR CE2 C 118.5 0.1 1 1004 . 95 TYR HE2 H 6.97 0.02 1 1005 . 96 THR H H 7.33 0.02 1 1006 . 96 THR N N 112.5 0.1 1 1007 . 96 THR CA C 60.4 0.1 1 1008 . 96 THR HA H 4.88 0.02 1 1009 . 96 THR C C 171.4 0.1 1 1010 . 96 THR CB C 68.2 0.1 1 1011 . 96 THR HB H 4.4 0.02 1 1012 . 96 THR HG2 H 1.27 0.02 1 1013 . 97 THR H H 8.12 0.02 1 1014 . 97 THR N N 115.4 0.1 1 1015 . 97 THR CA C 61.7 0.1 1 1016 . 97 THR HA H 4.46 0.02 1 1017 . 97 THR C C 175.1 0.1 1 1018 . 97 THR CB C 69 0.1 1 1019 . 97 THR HB H 4.58 0.02 1 1020 . 97 THR CG2 C 21.5 0.1 1 1021 . 97 THR HG2 H 1.27 0.02 1 1022 . 98 VAL H H 8.79 0.02 1 1023 . 98 VAL N N 125.7 0.1 1 1024 . 98 VAL CA C 63.9 0.1 1 1025 . 98 VAL HA H 3.82 0.02 1 1026 . 98 VAL C C 175.7 0.1 1 1027 . 98 VAL CB C 30.5 0.1 1 1028 . 98 VAL HB H 2.22 0.02 1 1029 . 98 VAL HG1 H 0.94 0.02 1 1030 . 98 VAL HG2 H 0.94 0.02 1 1031 . 99 THR H H 7.11 0.02 1 1032 . 99 THR N N 120.8 0.1 1 1033 . 99 THR CA C 60.1 0.1 1 1034 . 99 THR HA H 4.76 0.02 1 1035 . 99 THR CB C 69.1 0.1 1 1036 . 99 THR CG2 C 22.3 0.1 1 1037 . 99 THR HG2 H 1.39 0.02 1 1038 . 100 PRO CA C 65.8 0.1 1 1039 . 100 PRO HA H 4 0.02 1 1040 . 100 PRO C C 177.2 0.1 1 1041 . 100 PRO CB C 32.2 0.1 1 1042 . 100 PRO HD2 H 3.55 0.02 2 1043 . 100 PRO HD3 H 3.44 0.02 2 1044 . 101 GLN H H 8.07 0.02 1 1045 . 101 GLN N N 114.5 0.1 1 1046 . 101 GLN CA C 59.7 0.1 1 1047 . 101 GLN HA H 4.13 0.02 1 1048 . 101 GLN C C 179.4 0.1 1 1049 . 101 GLN CB C 28.1 0.1 1 1050 . 101 GLN HB2 H 2.15 0.02 2 1051 . 101 GLN HB3 H 2.03 0.02 2 1052 . 101 GLN CG C 34.3 0.1 1 1053 . 101 GLN HG2 H 2.57 0.02 2 1054 . 101 GLN HG3 H 2.49 0.02 2 1055 . 101 GLN NE2 N 111.8 0.1 1 1056 . 101 GLN HE21 H 7.43 0.02 2 1057 . 101 GLN HE22 H 6.82 0.02 2 1058 . 102 ILE H H 7.72 0.02 1 1059 . 102 ILE N N 123.1 0.1 1 1060 . 102 ILE CA C 65.1 0.1 1 1061 . 102 ILE HA H 3.84 0.02 1 1062 . 102 ILE C C 177.9 0.1 1 1063 . 102 ILE CB C 37.9 0.1 1 1064 . 102 ILE HB H 1.77 0.02 1 1065 . 102 ILE HG2 H 1.04 0.02 1 1066 . 102 ILE HG12 H 1.35 0.02 1 1067 . 102 ILE HG13 H 1.35 0.02 1 1068 . 102 ILE CD1 C 13.2 0.1 1 1069 . 102 ILE HD1 H 1.13 0.02 1 1070 . 103 ILE H H 8.19 0.02 1 1071 . 103 ILE N N 119.6 0.1 1 1072 . 103 ILE CA C 64.8 0.1 1 1073 . 103 ILE HA H 3.76 0.02 1 1074 . 103 ILE C C 177.8 0.1 1 1075 . 103 ILE CB C 37.3 0.1 1 1076 . 103 ILE HB H 2.18 0.02 1 1077 . 103 ILE CG2 C 17.0 0.1 1 1078 . 103 ILE HG2 H 0.99 0.02 1 1079 . 103 ILE HG12 H 1.74 0.02 2 1080 . 103 ILE HG13 H 1.17 0.02 2 1081 . 103 ILE CD1 C 13.3 0.1 1 1082 . 103 ILE HD1 H 0.93 0.02 1 1083 . 104 ASN H H 8.6 0.02 1 1084 . 104 ASN N N 116.4 0.1 1 1085 . 104 ASN CA C 56.1 0.1 1 1086 . 104 ASN HA H 4.87 0.02 1 1087 . 104 ASN C C 178.6 0.1 1 1088 . 104 ASN CB C 38 0.1 1 1089 . 104 ASN HB2 H 2.9 0.02 2 1090 . 104 ASN HB3 H 2.87 0.02 2 1091 . 104 ASN ND2 N 109.1 0.1 1 1092 . 104 ASN HD21 H 7.34 0.02 2 1093 . 104 ASN HD22 H 6.19 0.02 2 1094 . 105 SER H H 8.47 0.02 1 1095 . 105 SER N N 117.4 0.1 1 1096 . 105 SER CA C 61.9 0.1 1 1097 . 105 SER HA H 4.4 0.02 1 1098 . 105 SER C C 177.9 0.1 1 1099 . 105 SER CB C 62.7 0.1 1 1100 . 105 SER HB2 H 4.08 0.02 1 1101 . 105 SER HB3 H 4.08 0.02 1 1102 . 106 LYS H H 8.37 0.02 1 1103 . 106 LYS N N 123.7 0.1 1 1104 . 106 LYS CA C 60.8 0.1 1 1105 . 106 LYS HA H 4.12 0.02 1 1106 . 106 LYS C C 177.6 0.1 1 1107 . 106 LYS CB C 33.5 0.1 1 1108 . 106 LYS HB2 H 2.1 0.02 2 1109 . 106 LYS HB3 H 1.88 0.02 2 1110 . 106 LYS HG2 H 1.43 0.02 1 1111 . 106 LYS HG3 H 1.43 0.02 1 1112 . 106 LYS HD2 H 1.72 0.02 1 1113 . 106 LYS HD3 H 1.72 0.02 1 1114 . 106 LYS HE2 H 2.94 0.02 1 1115 . 106 LYS HE3 H 2.94 0.02 1 1116 . 107 TRP H H 8.76 0.02 1 1117 . 107 TRP N N 122.3 0.1 1 1118 . 107 TRP CA C 60.5 0.1 1 1119 . 107 TRP HA H 4.51 0.02 1 1120 . 107 TRP C C 178.2 0.1 1 1121 . 107 TRP CB C 30.4 0.1 1 1122 . 107 TRP HB2 H 3.65 0.02 2 1123 . 107 TRP HB3 H 3.58 0.02 2 1124 . 107 TRP CD1 C 127.5 0.1 1 1125 . 107 TRP HD1 H 7.28 0.02 1 1126 . 107 TRP NE1 N 130.2 0.02 1 1127 . 107 TRP HE1 H 10.24 0.02 1 1128 . 107 TRP CE3 C 120.4 0.1 1 1129 . 107 TRP HE3 H 7.99 0.02 1 1130 . 107 TRP CZ2 C 115.5 0.1 1 1131 . 107 TRP HZ2 H 7.45 0.02 1 1132 . 107 TRP CZ3 C 121.2 0.1 1 1133 . 107 TRP HZ3 H 7.37 0.02 1 1134 . 107 TRP CH2 C 123.7 0.1 1 1135 . 107 TRP HH2 H 7.42 0.02 1 1136 . 108 GLU H H 8.19 0.02 1 1137 . 108 GLU N N 117.6 0.1 1 1138 . 108 GLU CA C 59.4 0.1 1 1139 . 108 GLU HA H 3.94 0.02 1 1140 . 108 GLU C C 179 0.1 1 1141 . 108 GLU CB C 29.4 0.1 1 1142 . 108 GLU HB2 H 2.27 0.02 2 1143 . 108 GLU HB3 H 2.16 0.02 2 1144 . 108 GLU CG C 36.5 0.1 1 1145 . 108 GLU HG2 H 2.55 0.02 2 1146 . 108 GLU HG3 H 2.38 0.02 2 1147 . 109 LYS H H 7.56 0.02 1 1148 . 109 LYS N N 120 0.1 1 1149 . 109 LYS CA C 59.6 0.1 1 1150 . 109 LYS HA H 4.08 0.02 1 1151 . 109 LYS C C 176.9 0.1 1 1152 . 109 LYS CB C 32 0.1 1 1153 . 109 LYS HB2 H 2.08 0.02 1 1154 . 109 LYS HB3 H 2.08 0.02 1 1155 . 109 LYS HG2 H 1.59 0.02 2 1156 . 109 LYS HG3 H 1.44 0.02 2 1157 . 109 LYS CD C 27.4 0.1 1 1158 . 109 LYS HD2 H 1.73 0.02 1 1159 . 109 LYS HD3 H 1.73 0.02 1 1160 . 110 VAL H H 8.37 0.02 1 1161 . 110 VAL N N 120.4 0.1 1 1162 . 110 VAL CA C 68 0.1 1 1163 . 110 VAL HA H 3.23 0.02 1 1164 . 110 VAL C C 177.5 0.1 1 1165 . 110 VAL CB C 32.2 0.1 1 1166 . 110 VAL HB H 2.14 0.02 1 1167 . 110 VAL HG1 H 0.66 0.02 2 1168 . 110 VAL CG2 C 23.7 0.1 1 1169 . 110 VAL HG2 H 0.95 0.02 2 1170 . 111 GLN H H 7.9 0.02 1 1171 . 111 GLN N N 114.1 0.1 1 1172 . 111 GLN CA C 58.6 0.1 1 1173 . 111 GLN HA H 3.71 0.02 1 1174 . 111 GLN C C 179.3 0.1 1 1175 . 111 GLN CB C 28.6 0.1 1 1176 . 111 GLN HB2 H 2.01 0.02 1 1177 . 111 GLN HB3 H 2.01 0.02 1 1178 . 111 GLN CG C 33.2 0.1 1 1179 . 111 GLN HG2 H 1.91 0.02 2 1180 . 111 GLN HG3 H 1.62 0.02 2 1181 . 111 GLN NE2 N 110.1 0.02 1 1182 . 111 GLN HE21 H 5.98 0.02 2 1183 . 111 GLN HE22 H 5.62 0.02 2 1184 . 112 GLN H H 7.87 0.02 1 1185 . 112 GLN N N 117.2 0.1 1 1186 . 112 GLN CA C 57.9 0.1 1 1187 . 112 GLN HA H 4.16 0.02 1 1188 . 112 GLN C C 178.7 0.1 1 1189 . 112 GLN CB C 28.9 0.1 1 1190 . 112 GLN HB2 H 2.27 0.02 2 1191 . 112 GLN HB3 H 2.15 0.02 2 1192 . 112 GLN CG C 33.8 0.1 1 1193 . 112 GLN HG2 H 2.66 0.02 2 1194 . 112 GLN HG3 H 2.43 0.02 2 1195 . 112 GLN NE2 N 111.6 0.1 1 1196 . 112 GLN HE21 H 7.53 0.02 2 1197 . 112 GLN HE22 H 6.82 0.02 2 1198 . 113 LEU H H 8.03 0.02 1 1199 . 113 LEU N N 119.6 0.1 1 1200 . 113 LEU CA C 56.8 0.1 1 1201 . 113 LEU HA H 4.16 0.02 1 1202 . 113 LEU C C 179.5 0.1 1 1203 . 113 LEU CB C 44.3 0.1 1 1204 . 113 LEU HB2 H 2.08 0.02 2 1205 . 113 LEU HB3 H 1.97 0.02 2 1206 . 113 LEU HD1 H 0.82 0.02 1 1207 . 113 LEU HD2 H 0.82 0.02 1 1208 . 113 LEU HG H 1.37 0.02 1 1209 . 114 VAL H H 7.83 0.02 1 1210 . 114 VAL N N 120.2 0.1 1 1211 . 114 VAL HA H 3.9 0.02 1 1212 . 114 VAL HB H 2.44 0.02 1 1213 . 114 VAL HG1 H 1.32 0.02 2 1214 . 114 VAL HG2 H 1.11 0.02 2 1215 . 115 PRO C C 179.5 0.1 1 1216 . 115 PRO CD C 50.5 0.1 1 1217 . 115 PRO HD2 H 4.04 0.02 2 1218 . 115 PRO HD3 H 3.65 0.02 2 1219 . 116 LYS H H 6.68 0.02 1 1220 . 116 LYS N N 118.4 0.1 1 1221 . 116 LYS CA C 59.6 0.1 1 1222 . 116 LYS HA H 4.19 0.02 1 1223 . 116 LYS C C 179.1 0.1 1 1224 . 116 LYS CB C 32.2 0.1 1 1225 . 116 LYS HB2 H 1.97 0.02 1 1226 . 116 LYS HB3 H 1.97 0.02 1 1227 . 116 LYS HG2 H 1.71 0.02 1 1228 . 116 LYS HG3 H 1.71 0.02 1 1229 . 116 LYS HD2 H 2.11 0.02 1 1230 . 116 LYS HD3 H 2.11 0.02 1 1231 . 116 LYS HE2 H 3.14 0.02 1 1232 . 116 LYS HE3 H 3.14 0.02 1 1233 . 117 ARG H H 7.99 0.02 1 1234 . 117 ARG N N 122.6 0.1 1 1235 . 117 ARG CA C 58.1 0.1 1 1236 . 117 ARG HA H 4.27 0.02 1 1237 . 117 ARG C C 177.6 0.1 1 1238 . 117 ARG HB2 H 1.97 0.02 2 1239 . 117 ARG HB3 H 1.82 0.02 2 1240 . 117 ARG CG C 26 0.1 1 1241 . 117 ARG HG2 H 1.66 0.02 1 1242 . 117 ARG HG3 H 1.66 0.02 1 1243 . 117 ARG CD C 43 0.1 1 1244 . 117 ARG HD2 H 3.05 0.02 1 1245 . 117 ARG HD3 H 3.05 0.02 1 1246 . 117 ARG NE N 82.3 0.02 1 1247 . 117 ARG HE H 7.15 0.02 1 1248 . 117 ARG HH11 H 6.76 0.02 1 1249 . 117 ARG HH12 H 6.76 0.02 1 1250 . 117 ARG HH21 H 6.76 0.02 1 1251 . 117 ARG HH22 H 6.76 0.02 1 1252 . 118 ASP H H 8.26 0.02 1 1253 . 118 ASP N N 119.1 0.02 1 1254 . 118 ASP CA C 58.5 0.1 1 1255 . 118 ASP HA H 4.32 0.02 1 1256 . 118 ASP C C 178.5 0.1 1 1257 . 118 ASP CB C 41.4 0.1 1 1258 . 118 ASP HB2 H 3.02 0.02 2 1259 . 118 ASP HB3 H 2.73 0.02 2 1260 . 119 HIS H H 7.98 0.02 1 1261 . 119 HIS N N 116.3 0.1 1 1262 . 119 HIS CA C 59.6 0.1 1 1263 . 119 HIS HA H 4.3 0.02 1 1264 . 119 HIS C C 177 0.1 1 1265 . 119 HIS CB C 29.8 0.1 1 1266 . 119 HIS HB2 H 3.3 0.02 1 1267 . 119 HIS HB3 H 3.3 0.02 1 1268 . 119 HIS CD2 C 119.9 0.1 1 1269 . 119 HIS HD2 H 7.18 0.02 1 1270 . 119 HIS CE1 C 137.6 0.1 1 1271 . 119 HIS HE1 H 8.14 0.02 1 1272 . 120 ALA H H 8.13 0.02 1 1273 . 120 ALA N N 122.2 0.1 1 1274 . 120 ALA CA C 55.3 0.1 1 1275 . 120 ALA HA H 4.23 0.02 1 1276 . 120 ALA C C 181.1 0.1 1 1277 . 120 ALA CB C 18.8 0.1 1 1278 . 120 ALA HB H 1.65 0.02 1 1279 . 121 LEU H H 8.41 0.02 1 1280 . 121 LEU N N 118.2 0.1 1 1281 . 121 LEU CA C 57.9 0.02 1 1282 . 121 LEU HA H 3.97 0.02 1 1283 . 121 LEU C C 178.7 0.02 1 1284 . 121 LEU CB C 41.5 0.02 1 1285 . 121 LEU HB2 H 1.96 0.02 1 1286 . 121 LEU HB3 H 1.96 0.02 1 1287 . 121 LEU CD1 C 24.1 0.02 1 1288 . 121 LEU HD1 H 0.47 0.02 2 1289 . 121 LEU CD2 C 26.5 0.02 1 1290 . 121 LEU HD2 H 0.65 0.02 2 1291 . 121 LEU HG H 1.24 0.02 1 1292 . 122 LEU H H 7.88 0.02 1 1293 . 122 LEU N N 120 0.1 1 1294 . 122 LEU CA C 57.9 0.1 1 1295 . 122 LEU HA H 4.14 0.02 1 1296 . 122 LEU C C 180.5 0.1 1 1297 . 122 LEU CB C 41.7 0.1 1 1298 . 122 LEU HB2 H 1.8 0.02 2 1299 . 122 LEU HB3 H 1.64 0.02 2 1300 . 122 LEU HD1 H 0.91 0.02 1 1301 . 122 LEU HD2 H 0.91 0.02 1 1302 . 123 GLU H H 8.3 0.02 1 1303 . 123 GLU N N 120.5 0.1 1 1304 . 123 GLU CA C 59.4 0.1 1 1305 . 123 GLU HA H 4.02 0.02 1 1306 . 123 GLU C C 179.5 0.1 1 1307 . 123 GLU CB C 29.6 0.1 1 1308 . 123 GLU HB2 H 2.05 0.02 1 1309 . 123 GLU HB3 H 2.05 0.02 1 1310 . 123 GLU CG C 36.3 0.1 1 1311 . 123 GLU HG2 H 2.19 0.02 1 1312 . 123 GLU HG3 H 2.19 0.02 1 1313 . 124 GLU H H 7.85 0.02 1 1314 . 124 GLU N N 119.4 0.1 1 1315 . 124 GLU CA C 58.8 0.1 1 1316 . 124 GLU HA H 4.12 0.02 1 1317 . 124 GLU C C 179 0.1 1 1318 . 124 GLU CB C 29.2 0.1 1 1319 . 124 GLU HB2 H 2.19 0.02 2 1320 . 124 GLU HB3 H 2.06 0.02 2 1321 . 124 GLU CG C 35.7 0.1 1 1322 . 124 GLU HG2 H 2.38 0.02 1 1323 . 124 GLU HG3 H 2.38 0.02 1 1324 . 125 GLN H H 8.46 0.02 1 1325 . 125 GLN N N 119.6 0.1 1 1326 . 125 GLN CA C 59.6 0.1 1 1327 . 125 GLN HA H 3.91 0.02 1 1328 . 125 GLN C C 177.9 0.1 1 1329 . 125 GLN CB C 29.3 0.1 1 1330 . 125 GLN HB2 H 2.06 0.02 1 1331 . 125 GLN HB3 H 2.06 0.02 1 1332 . 125 GLN CG C 34.1 0.1 1 1333 . 125 GLN HG2 H 2.35 0.02 2 1334 . 125 GLN HG3 H 2.26 0.02 2 1335 . 125 GLN NE2 N 111.3 0.1 1 1336 . 125 GLN HE21 H 7.65 0.02 2 1337 . 125 GLN HE22 H 6.66 0.02 2 1338 . 126 SER H H 7.97 0.02 1 1339 . 126 SER N N 113.5 0.1 1 1340 . 126 SER CA C 60.7 0.1 1 1341 . 126 SER HA H 4.34 0.02 1 1342 . 126 SER C C 175.4 0.1 1 1343 . 126 SER CB C 63.4 0.1 1 1344 . 126 SER HB2 H 4.02 0.02 1 1345 . 126 SER HB3 H 4.02 0.02 1 1346 . 127 LYS H H 7.48 0.02 1 1347 . 127 LYS N N 120.5 0.1 1 1348 . 127 LYS CA C 57.6 0.1 1 1349 . 127 LYS HA H 4.27 0.02 1 1350 . 127 LYS C C 177.2 0.1 1 1351 . 127 LYS CB C 33.2 0.1 1 1352 . 127 LYS HB2 H 1.94 0.02 1 1353 . 127 LYS HB3 H 1.94 0.02 1 1354 . 127 LYS CG C 25.1 0.1 1 1355 . 127 LYS HG2 H 1.64 0.02 1 1356 . 127 LYS HG3 H 1.64 0.02 1 1357 . 127 LYS CD C 29.4 0.1 1 1358 . 127 LYS HD2 H 1.48 0.02 1 1359 . 127 LYS HD3 H 1.48 0.02 1 1360 . 128 GLN H H 7.65 0.02 1 1361 . 128 GLN N N 118.1 0.1 1 1362 . 128 GLN CA C 55.4 0.1 1 1363 . 128 GLN HA H 4.37 0.02 1 1364 . 128 GLN C C 175.1 0.1 1 1365 . 128 GLN CB C 29.1 0.1 1 1366 . 128 GLN HB2 H 2.28 0.02 2 1367 . 128 GLN HB3 H 1.94 0.02 2 1368 . 128 GLN CG C 33.1 0.1 1 1369 . 128 GLN HG2 H 2.49 0.02 2 1370 . 128 GLN HG3 H 2.23 0.02 2 1371 . 128 GLN NE2 N 111.9 0.1 1 1372 . 128 GLN HE21 H 7.65 0.02 2 1373 . 128 GLN HE22 H 6.48 0.02 2 1374 . 129 GLN H H 7.67 0.02 1 1375 . 129 GLN N N 125.1 0.1 1 1376 . 129 GLN CA C 57.7 0.1 1 1377 . 129 GLN HA H 4.18 0.02 1 1378 . 129 GLN CB C 30.6 0.1 1 1379 . 129 GLN HB2 H 2.17 0.02 2 1380 . 129 GLN HB3 H 1.98 0.02 2 1381 . 129 GLN HG2 H 2.38 0.02 2 1382 . 129 GLN HG3 H 2.26 0.02 2 1383 . 129 GLN NE2 N 112.1 0.1 1 1384 . 129 GLN HE21 H 7.47 0.02 2 1385 . 129 GLN HE22 H 6.81 0.02 2 stop_ save_