data_15276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of 6aJL2(R25G), a highly fibrillogenic lamdaVI light chain variable domain. ; _BMRB_accession_number 15276 _BMRB_flat_file_name bmr15276.str _Entry_type original _Submission_date 2007-06-01 _Accession_date 2007-06-01 _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 Gutierrez-Gonzalez Luis H. . 2 Muresanu Lucia . . 3 'del Pozo-Yauner' Luis . . 4 Sanchez Rosalba . . 5 Guereca Leopoldo . . 6 Becerril Baltazar . . 7 Luecke Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 613 "13C chemical shifts" 464 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-12 update BMRB 'added PubMed ID' 2007-12-21 update BMRB 'complete entry citation' 2007-09-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of 6aJL2(R25G), a highly fibrillogenic lamdaVI light chain variable domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636854 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gutierrez-Gonzalez Luis H. . 2 Muresanu Lucia . . 3 'del Pozo-Yauner' Luis . . 4 Sanchez Rosalba . . 5 Guereca Leopoldo . . 6 Becerril Baltazar . . 7 Lucke Christian . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 159 _Page_last 161 _Year 2007 _Details . loop_ _Keyword 'AL amyloidosis' 'hypervariable loops' immunoglobulin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 6aJL2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 6aJL2 $6aJL2 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_6aJL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 6aJL2 _Molecular_mass 11853.8 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'antigen recognition' 'humoral immune response' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; NFMLTQPHSVSESPGKTVTI SCTGSSGSIASNYVQWYQQR PGSSPTTVIYEDNQRPSGVP DRFSGSIDSSSNSASLTISG LKTEDEADYYCQSYDSSNHV VFGGGTKLTVL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 PHE 3 3 MET 4 4 LEU 5 5 THR 6 6 GLN 7 7 PRO 8 8 HIS 9 9 SER 10 10 VAL 11 11 SER 12 12 GLU 13 13 SER 14 14 PRO 15 15 GLY 16 16 LYS 17 17 THR 18 18 VAL 19 19 THR 20 21 ILE 21 22 SER 22 23 CYS 23 24 THR 24 25 GLY 25 26 SER 26 27 SER 27 28 GLY 28 29 SER 29 30 ILE 30 31 ALA 31 32 SER 32 33 ASN 33 34 TYR 34 35 VAL 35 36 GLN 36 37 TRP 37 38 TYR 38 39 GLN 39 40 GLN 40 41 ARG 41 42 PRO 42 43 GLY 43 44 SER 44 45 SER 45 46 PRO 46 47 THR 47 48 THR 48 49 VAL 49 50 ILE 50 51 TYR 51 52 GLU 52 53 ASP 53 54 ASN 54 55 GLN 55 56 ARG 56 57 PRO 57 58 SER 58 59 GLY 59 60 VAL 60 61 PRO 61 62 ASP 62 63 ARG 63 64 PHE 64 65 SER 65 66 GLY 66 67 SER 67 68 ILE 68 69 ASP 69 70 SER 70 71 SER 71 72 SER 72 73 ASN 73 74 SER 74 75 ALA 75 76 SER 76 77 LEU 77 78 THR 78 79 ILE 79 80 SER 80 81 GLY 81 82 LEU 82 83 LYS 83 84 THR 84 85 GLU 85 86 ASP 86 87 GLU 87 88 ALA 88 89 ASP 89 90 TYR 90 91 TYR 91 92 CYS 92 93 GLN 93 94 SER 94 95 TYR 95 96 ASP 96 97 SER 97 98 SER 98 99 ASN 99 100 HIS 100 101 VAL 101 102 VAL 102 103 PHE 103 104 GLY 104 105 GLY 105 106 GLY 106 107 THR 107 108 LYS 108 109 LEU 109 110 THR 110 111 VAL 111 112 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 19798 entity 100.00 111 100.00 100.00 2.91e-73 BMRB 19870 6aJL2 100.00 111 99.10 99.10 3.43e-72 PDB 2MKW "Solution Structure Of 6ajl2 And 6ajl2-r24g Amyloidogenics Light Chain Proteins" 100.00 111 100.00 100.00 2.91e-73 PDB 2MMX "Nmr Study Of 6ajl2" 100.00 111 99.10 99.10 3.43e-72 PDB 2W0K "Crystal Structure Of The Recombinant Variable Domain 6jal2" 100.00 111 99.10 99.10 3.43e-72 PDB 2W0L "Crystal Structure Of The Mutant H8p From The Recombinant Variable Domain 6jal2" 100.00 111 98.20 98.20 1.69e-70 PDB 3B5G "Crystal Structure Of The Unstable And Highly Fibrillogenic Pro7ser Mutant Of The Recombinant Variable Domain 6ajl2" 100.00 111 98.20 98.20 3.54e-71 PDB 3BDX "Crystal Structure Of The Unstable And Highly Fibrillogenic Pro7ser Mutant Of The Recombinant Variable Domain 6ajl2" 100.00 111 98.20 98.20 3.54e-71 PDB 5C9K "Crystal Structure Of A Highly Fibrillogenic Arg24gly Mutant Of The Recombinant Variable Domain 6ajl2" 100.00 111 100.00 100.00 2.91e-73 DBJ BAA19991 "V1-22 [Homo sapiens]" 88.29 98 98.98 98.98 8.38e-62 DBJ BAC01822 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 264 98.20 99.10 4.30e-71 DBJ BAC01823 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 263 99.10 99.10 2.22e-71 DBJ BAC01824 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 263 97.30 98.20 1.47e-59 DBJ BAC01857 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 261 97.30 98.20 5.60e-70 EMBL CAD43014 "immunoglobulin lambda chain variable region [Homo sapiens]" 100.00 112 97.30 97.30 2.07e-69 EMBL CAJ75494 "immunoglobulin lambda light chain [Homo sapiens]" 71.17 79 98.73 100.00 3.54e-47 EMBL CAJ75495 "immunoglobulin lambda light chain [Homo sapiens]" 79.28 97 98.86 100.00 2.20e-54 EMBL CAP74492 "immunoglobulin lambda variable region [Homo sapiens]" 88.29 98 97.96 100.00 7.60e-62 EMBL CAP74493 "immunoglobulin lambda variable region [Homo sapiens]" 81.98 96 97.80 98.90 1.99e-55 GB AAB33217 "immunoglobulin lambda light chain variable region [Homo sapiens]" 88.29 98 98.98 98.98 8.38e-62 GB AAG24687 "immunoglobulin lambda light chain variable region [Homo sapiens]" 81.98 96 97.80 98.90 5.78e-55 GB AAG24691 "immunoglobulin lambda light chain variable region [Homo sapiens]" 81.98 94 97.80 98.90 7.72e-55 GB AAG47681 "immunoglobulin lambda chain variable region [Homo sapiens]" 75.68 84 98.81 98.81 5.95e-51 GB AAM46210 "immunoglobulin lambda light chain variable region [Homo sapiens]" 81.98 90 97.80 97.80 3.57e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $6aJL2 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 _Details $6aJL2 'recombinant technology' . Escherichia coli BL21(DE3) pET27b 'R25G variant' 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 $6aJL2 1.2 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $6aJL2 1.2 mM '[U-95% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $6aJL2 1.2 mM '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $6aJL2 1.3 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.1.6 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HTQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HTQC' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_3 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_H(C)CH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_3 save_ save_3D_(H)CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 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' 25 . mM pH 5.2 . pH pressure 1 . atm temperature 300 . 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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 '3D 1H-15N TOCSY' '3D HNCACB' '3D HNCACO' '3D H(CCO)NH' '3D H(C)CH-TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 6aJL2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASN HA H 4.43 0.01 1 2 1 1 ASN HB2 H 3.03 0.01 2 3 1 1 ASN HB3 H 2.87 0.01 2 4 1 1 ASN HD21 H 7.82 0.01 2 5 1 1 ASN HD22 H 7.29 0.01 2 6 1 1 ASN C C 171.2 0.1 1 7 1 1 ASN CA C 52.6 0.1 1 8 1 1 ASN CB C 38.2 0.1 1 9 1 1 ASN ND2 N 113.2 0.1 1 10 2 2 PHE H H 8.64 0.01 1 11 2 2 PHE HA H 4.88 0.01 1 12 2 2 PHE HB2 H 3.35 0.01 2 13 2 2 PHE HB3 H 2.73 0.01 2 14 2 2 PHE HD1 H 6.98 0.01 1 15 2 2 PHE HD2 H 6.98 0.01 1 16 2 2 PHE HE1 H 6.86 0.01 1 17 2 2 PHE HE2 H 6.86 0.01 1 18 2 2 PHE HZ H 7.02 0.01 1 19 2 2 PHE C C 173.4 0.1 1 20 2 2 PHE CA C 57.8 0.1 1 21 2 2 PHE CB C 40.4 0.1 1 22 2 2 PHE CD1 C 131.7 0.1 1 23 2 2 PHE CD2 C 131.7 0.1 1 24 2 2 PHE CE1 C 130.9 0.1 1 25 2 2 PHE CE2 C 130.9 0.1 1 26 2 2 PHE CZ C 130.1 0.1 9 27 2 2 PHE N N 123.1 0.1 1 28 3 3 MET H H 7.82 0.01 1 29 3 3 MET HA H 4.36 0.01 1 30 3 3 MET HB2 H 1.84 0.01 2 31 3 3 MET HB3 H 1.74 0.01 2 32 3 3 MET HE H 2.05 0.01 1 33 3 3 MET HG2 H 2.42 0.01 2 34 3 3 MET HG3 H 2.37 0.01 2 35 3 3 MET C C 172.8 0.1 1 36 3 3 MET CA C 54.1 0.1 1 37 3 3 MET CB C 36.9 0.1 1 38 3 3 MET CE C 16.8 0.1 1 39 3 3 MET CG C 31.5 0.1 1 40 3 3 MET N N 125.0 0.1 1 41 4 4 LEU H H 8.06 0.01 1 42 4 4 LEU HA H 4.69 0.01 1 43 4 4 LEU HB2 H 1.10 0.01 2 44 4 4 LEU HB3 H 1.03 0.01 2 45 4 4 LEU HD1 H 0.40 0.01 2 46 4 4 LEU HD2 H 0.50 0.01 2 47 4 4 LEU HG H 0.86 0.01 1 48 4 4 LEU C C 176.2 0.1 1 49 4 4 LEU CA C 52.8 0.1 1 50 4 4 LEU CB C 44.1 0.1 1 51 4 4 LEU CD1 C 26.0 0.1 2 52 4 4 LEU CD2 C 23.6 0.1 2 53 4 4 LEU CG C 25.8 0.1 1 54 4 4 LEU N N 120.2 0.1 1 55 5 5 THR H H 8.78 0.01 1 56 5 5 THR HA H 4.80 0.01 1 57 5 5 THR HB H 3.93 0.01 1 58 5 5 THR HG2 H 1.16 0.01 1 59 5 5 THR C C 173.7 0.1 1 60 5 5 THR CA C 61.5 0.1 1 61 5 5 THR CB C 70.8 0.1 1 62 5 5 THR CG2 C 21.5 0.1 1 63 5 5 THR N N 116.9 0.1 1 64 6 6 GLN H H 9.19 0.01 1 65 6 6 GLN HA H 5.36 0.01 1 66 6 6 GLN HB2 H 2.44 0.01 2 67 6 6 GLN HB3 H 1.65 0.01 2 68 6 6 GLN HE21 H 7.70 0.01 2 69 6 6 GLN HE22 H 7.24 0.01 2 70 6 6 GLN HG2 H 2.77 0.01 2 71 6 6 GLN HG3 H 2.04 0.01 2 72 6 6 GLN C C 173.9 0.1 1 73 6 6 GLN CA C 52.4 0.1 1 74 6 6 GLN CB C 32.1 0.1 1 75 6 6 GLN CG C 36.4 0.1 1 76 6 6 GLN N N 125.2 0.1 1 77 6 6 GLN NE2 N 111.0 0.1 1 78 7 7 PRO HA H 4.58 0.01 1 79 7 7 PRO HB2 H 2.44 0.01 2 80 7 7 PRO HB3 H 1.88 0.01 2 81 7 7 PRO HD2 H 4.04 0.01 2 82 7 7 PRO HD3 H 3.84 0.01 2 83 7 7 PRO HG2 H 2.29 0.01 2 84 7 7 PRO HG3 H 2.16 0.01 2 85 7 7 PRO C C 177.1 0.1 1 86 7 7 PRO CA C 62.1 0.1 1 87 7 7 PRO CB C 32.0 0.1 1 88 7 7 PRO CD C 51.2 0.1 1 89 7 7 PRO CG C 27.4 0.1 1 90 8 8 HIS H H 9.15 0.01 1 91 8 8 HIS HA H 4.63 0.01 1 92 8 8 HIS HB2 H 3.37 0.01 1 93 8 8 HIS HB3 H 3.37 0.01 1 94 8 8 HIS HD2 H 7.47 0.01 1 95 8 8 HIS HE1 H 8.65 0.01 1 96 8 8 HIS C C 176.4 0.1 1 97 8 8 HIS CA C 59.2 0.1 1 98 8 8 HIS CB C 28.7 0.1 1 99 8 8 HIS CD2 C 120.4 0.1 1 100 8 8 HIS CE1 C 137.2 0.1 1 101 8 8 HIS N N 120.4 0.1 1 102 9 9 SER H H 8.14 0.01 1 103 9 9 SER HA H 5.36 0.01 1 104 9 9 SER HB2 H 3.89 0.01 2 105 9 9 SER HB3 H 3.81 0.01 2 106 9 9 SER C C 172.3 0.1 1 107 9 9 SER CA C 57.4 0.1 1 108 9 9 SER CB C 65.6 0.1 1 109 9 9 SER N N 111.2 0.1 1 110 10 10 VAL H H 8.61 0.01 1 111 10 10 VAL HA H 4.43 0.01 1 112 10 10 VAL HB H 1.87 0.01 1 113 10 10 VAL HG1 H 0.87 0.01 2 114 10 10 VAL HG2 H 0.84 0.01 2 115 10 10 VAL C C 173.4 0.1 1 116 10 10 VAL CA C 61.5 0.1 1 117 10 10 VAL CB C 36.1 0.1 1 118 10 10 VAL CG1 C 21.6 0.1 2 119 10 10 VAL CG2 C 21.3 0.1 2 120 10 10 VAL N N 120.8 0.1 1 121 11 11 SER H H 8.31 0.01 1 122 11 11 SER HA H 5.77 0.01 1 123 11 11 SER HB2 H 3.67 0.01 2 124 11 11 SER HB3 H 3.56 0.01 2 125 11 11 SER C C 173.2 0.1 1 126 11 11 SER CA C 56.5 0.1 1 127 11 11 SER CB C 66.0 0.1 1 128 11 11 SER N N 119.0 0.1 1 129 12 12 GLU H H 8.27 0.01 1 130 12 12 GLU HA H 4.58 0.01 1 131 12 12 GLU HB2 H 1.74 0.01 2 132 12 12 GLU HB3 H 1.59 0.01 2 133 12 12 GLU HG2 H 2.54 0.01 2 134 12 12 GLU HG3 H 2.41 0.01 2 135 12 12 GLU C C 174.2 0.1 1 136 12 12 GLU CA C 54.7 0.1 1 137 12 12 GLU CB C 35.0 0.1 1 138 12 12 GLU CG C 36.9 0.1 1 139 12 12 GLU N N 123.7 0.1 1 140 13 13 SER H H 9.64 0.01 1 141 13 13 SER HA H 4.85 0.01 1 142 13 13 SER HB2 H 4.02 0.01 2 143 13 13 SER HB3 H 3.59 0.01 2 144 13 13 SER C C 171.1 0.1 1 145 13 13 SER CA C 57.8 0.1 1 146 13 13 SER CB C 63.0 0.1 1 147 13 13 SER N N 119.5 0.1 1 148 14 14 PRO HA H 3.95 0.01 1 149 14 14 PRO HB2 H 2.16 0.01 2 150 14 14 PRO HB3 H 1.83 0.01 2 151 14 14 PRO HD2 H 3.93 0.01 2 152 14 14 PRO HD3 H 3.54 0.01 2 153 14 14 PRO HG2 H 2.09 0.01 2 154 14 14 PRO HG3 H 1.72 0.01 2 155 14 14 PRO C C 177.7 0.1 1 156 14 14 PRO CA C 63.7 0.1 1 157 14 14 PRO CB C 31.7 0.1 1 158 14 14 PRO CD C 50.9 0.1 1 159 14 14 PRO CG C 27.7 0.1 1 160 15 15 GLY H H 10.10 0.01 1 161 15 15 GLY HA2 H 4.31 0.01 2 162 15 15 GLY HA3 H 3.38 0.01 2 163 15 15 GLY C C 174.8 0.1 1 164 15 15 GLY CA C 45.0 0.1 1 165 15 15 GLY N N 112.0 0.1 1 166 16 16 LYS H H 7.19 0.01 1 167 16 16 LYS HA H 4.47 0.01 1 168 16 16 LYS HB2 H 1.92 0.01 2 169 16 16 LYS HB3 H 1.92 0.01 2 170 16 16 LYS HD2 H 1.62 0.01 2 171 16 16 LYS HD3 H 1.62 0.01 2 172 16 16 LYS HE2 H 2.96 0.01 2 173 16 16 LYS HE3 H 2.96 0.01 2 174 16 16 LYS HG2 H 1.51 0.01 2 175 16 16 LYS HG3 H 1.18 0.01 2 176 16 16 LYS C C 174.3 0.1 1 177 16 16 LYS CA C 55.1 0.1 1 178 16 16 LYS CB C 32.4 0.1 1 179 16 16 LYS CD C 27.9 0.1 1 180 16 16 LYS CE C 42.2 0.1 1 181 16 16 LYS CG C 25.3 0.1 1 182 16 16 LYS N N 121.1 0.1 1 183 17 17 THR H H 8.05 0.01 1 184 17 17 THR HA H 5.36 0.01 1 185 17 17 THR HB H 3.84 0.01 1 186 17 17 THR HG2 H 0.91 0.01 1 187 17 17 THR C C 173.8 0.1 1 188 17 17 THR CA C 61.5 0.1 1 189 17 17 THR CB C 70.6 0.1 1 190 17 17 THR CG2 C 21.5 0.1 1 191 17 17 THR N N 115.5 0.1 1 192 18 18 VAL H H 8.62 0.01 1 193 18 18 VAL HA H 4.56 0.01 1 194 18 18 VAL HB H 1.67 0.01 1 195 18 18 VAL HG1 H 0.71 0.01 2 196 18 18 VAL HG2 H 0.77 0.01 2 197 18 18 VAL C C 172.2 0.1 1 198 18 18 VAL CA C 59.2 0.1 1 199 18 18 VAL CB C 35.9 0.1 1 200 18 18 VAL CG1 C 21.5 0.1 2 201 18 18 VAL CG2 C 21.3 0.1 2 202 18 18 VAL N N 124.5 0.1 1 203 19 19 THR H H 8.13 0.01 1 204 19 19 THR HA H 5.09 0.01 1 205 19 19 THR HB H 3.65 0.01 1 206 19 19 THR HG2 H 0.92 0.01 1 207 19 19 THR C C 173.4 0.1 1 208 19 19 THR CA C 61.4 0.1 1 209 19 19 THR CB C 71.3 0.1 1 210 19 19 THR CG2 C 21.6 0.1 1 211 19 19 THR N N 120.4 0.1 1 212 21 20 ILE H H 9.28 0.01 1 213 21 20 ILE HA H 4.05 0.01 1 214 21 20 ILE HB H 1.43 0.01 1 215 21 20 ILE HD1 H 0.40 0.01 1 216 21 20 ILE HG12 H 1.31 0.01 2 217 21 20 ILE HG13 H 0.73 0.01 2 218 21 20 ILE HG2 H 1.10 0.01 1 219 21 20 ILE C C 174.1 0.1 1 220 21 20 ILE CA C 61.1 0.1 1 221 21 20 ILE CB C 40.5 0.1 1 222 21 20 ILE CD1 C 13.4 0.1 1 223 21 20 ILE CG1 C 27.8 0.1 1 224 21 20 ILE CG2 C 18.1 0.1 1 225 21 20 ILE N N 127.8 0.1 1 226 22 21 SER H H 7.83 0.01 1 227 22 21 SER HA H 5.36 0.01 1 228 22 21 SER HB2 H 3.81 0.01 1 229 22 21 SER HB3 H 3.81 0.01 1 230 22 21 SER C C 173.4 0.1 1 231 22 21 SER CA C 57.9 0.1 1 232 22 21 SER CB C 65.8 0.1 1 233 22 21 SER N N 120.3 0.1 1 234 23 22 CYS H H 8.95 0.01 1 235 23 22 CYS HA H 5.10 0.01 1 236 23 22 CYS HB2 H 3.34 0.01 2 237 23 22 CYS HB3 H 2.91 0.01 2 238 23 22 CYS C C 173.9 0.1 1 239 23 22 CYS CA C 55.3 0.1 1 240 23 22 CYS CB C 46.6 0.1 1 241 23 22 CYS N N 121.6 0.1 1 242 24 23 THR H H 9.36 0.01 1 243 24 23 THR HA H 4.66 0.01 1 244 24 23 THR HB H 3.93 0.01 1 245 24 23 THR HG2 H 1.37 0.01 1 246 24 23 THR C C 175.5 0.1 1 247 24 23 THR CA C 62.8 0.1 1 248 24 23 THR CB C 70.6 0.1 1 249 24 23 THR CG2 C 21.6 0.1 1 250 24 23 THR N N 121.8 0.1 1 251 25 24 GLY H H 9.30 0.01 1 252 25 24 GLY HA2 H 4.95 0.01 2 253 25 24 GLY HA3 H 3.42 0.01 2 254 25 24 GLY C C 173.0 0.1 1 255 25 24 GLY CA C 45.2 0.1 1 256 25 24 GLY N N 115.3 0.1 1 257 26 25 SER H H 8.48 0.01 1 258 26 25 SER HA H 4.69 0.01 1 259 26 25 SER HB2 H 3.86 0.01 1 260 26 25 SER HB3 H 3.86 0.01 1 261 26 25 SER C C 173.1 0.1 1 262 26 25 SER CA C 58.1 0.1 1 263 26 25 SER CB C 64.7 0.1 1 264 26 25 SER N N 117.0 0.1 1 265 27 26 SER H H 8.87 0.01 1 266 27 26 SER HA H 4.12 0.01 1 267 27 26 SER HB2 H 4.13 0.01 1 268 27 26 SER HB3 H 4.13 0.01 1 269 27 26 SER C C 173.9 0.1 1 270 27 26 SER CA C 59.0 0.1 1 271 27 26 SER CB C 61.9 0.1 1 272 27 26 SER N N 114.6 0.1 1 273 28 27 GLY H H 7.84 0.01 1 274 28 27 GLY HA2 H 4.03 0.01 2 275 28 27 GLY HA3 H 3.80 0.01 2 276 28 27 GLY C C 172.1 0.1 1 277 28 27 GLY CA C 44.9 0.1 1 278 28 27 GLY N N 105.8 0.1 1 279 29 28 SER H H 8.48 0.01 1 280 29 28 SER HA H 4.99 0.01 1 281 29 28 SER HB2 H 3.75 0.01 1 282 29 28 SER HB3 H 3.75 0.01 1 283 29 28 SER C C 176.5 0.1 1 284 29 28 SER CA C 56.4 0.1 1 285 29 28 SER CB C 63.8 0.1 1 286 29 28 SER N N 115.3 0.1 1 287 30 29 ILE H H 9.57 0.01 1 288 30 29 ILE HA H 4.21 0.01 1 289 30 29 ILE HB H 1.47 0.01 1 290 30 29 ILE HD1 H 0.83 0.01 1 291 30 29 ILE HG12 H 1.55 0.01 2 292 30 29 ILE HG13 H 1.20 0.01 2 293 30 29 ILE HG2 H 0.83 0.01 1 294 30 29 ILE C C 174.6 0.1 1 295 30 29 ILE CA C 61.0 0.1 1 296 30 29 ILE CB C 40.0 0.1 1 297 30 29 ILE CD1 C 14.9 0.1 1 298 30 29 ILE CG1 C 28.8 0.1 1 299 30 29 ILE CG2 C 17.9 0.1 1 300 30 29 ILE N N 131.0 0.1 1 301 31 30 ALA H H 7.76 0.01 1 302 31 30 ALA HA H 4.41 0.01 1 303 31 30 ALA HB H 1.26 0.01 1 304 31 30 ALA C C 178.2 0.1 1 305 31 30 ALA CA C 51.9 0.1 1 306 31 30 ALA CB C 18.8 0.1 1 307 31 30 ALA N N 120.0 0.1 1 308 32 31 SER H H 7.54 0.01 1 309 32 31 SER HA H 4.04 0.01 1 310 32 31 SER HB2 H 3.77 0.01 1 311 32 31 SER HB3 H 3.77 0.01 1 312 32 31 SER C C 173.0 0.1 1 313 32 31 SER CA C 60.9 0.1 1 314 32 31 SER CB C 63.6 0.1 1 315 32 31 SER N N 113.5 0.1 1 316 33 32 ASN H H 7.49 0.01 1 317 33 32 ASN HA H 4.66 0.01 1 318 33 32 ASN HB2 H 2.63 0.01 2 319 33 32 ASN HB3 H 2.57 0.01 2 320 33 32 ASN HD21 H 7.52 0.01 2 321 33 32 ASN HD22 H 6.75 0.01 2 322 33 32 ASN C C 173.4 0.1 1 323 33 32 ASN CA C 52.2 0.1 1 324 33 32 ASN CB C 44.2 0.1 1 325 33 32 ASN N N 117.4 0.1 1 326 33 32 ASN ND2 N 116.5 0.1 1 327 34 33 TYR H H 8.45 0.01 1 328 34 33 TYR HA H 4.94 0.01 1 329 34 33 TYR HB2 H 3.34 0.01 2 330 34 33 TYR HB3 H 2.73 0.01 2 331 34 33 TYR HD1 H 7.20 0.01 9 332 34 33 TYR HD2 H 7.20 0.01 9 333 34 33 TYR HE1 H 6.90 0.01 9 334 34 33 TYR HE2 H 6.90 0.01 9 335 34 33 TYR C C 178.4 0.1 1 336 34 33 TYR CA C 58.0 0.1 1 337 34 33 TYR CB C 40.7 0.1 1 338 34 33 TYR CD1 C 132.6 0.1 9 339 34 33 TYR CD2 C 132.6 0.1 9 340 34 33 TYR CE1 C 118.8 0.1 9 341 34 33 TYR CE2 C 118.8 0.1 9 342 34 33 TYR N N 117.0 0.1 1 343 35 34 VAL H H 9.22 0.01 1 344 35 34 VAL HA H 4.56 0.01 1 345 35 34 VAL HB H 1.98 0.01 1 346 35 34 VAL HG1 H 0.43 0.01 2 347 35 34 VAL HG2 H 0.88 0.01 2 348 35 34 VAL C C 174.0 0.1 1 349 35 34 VAL CA C 61.9 0.1 1 350 35 34 VAL CB C 33.4 0.1 1 351 35 34 VAL CG1 C 21.6 0.1 2 352 35 34 VAL CG2 C 21.3 0.1 2 353 35 34 VAL N N 126.4 0.1 1 354 36 35 GLN H H 8.72 0.01 1 355 36 35 GLN HA H 4.88 0.01 1 356 36 35 GLN HB2 H 1.83 0.01 1 357 36 35 GLN HB3 H 1.83 0.01 1 358 36 35 GLN HG2 H 2.48 0.01 1 359 36 35 GLN HG3 H 2.48 0.01 1 360 36 35 GLN C C 174.3 0.1 1 361 36 35 GLN CA C 53.7 0.1 1 362 36 35 GLN CB C 33.5 0.1 1 363 36 35 GLN CG C 36.5 0.1 1 364 36 35 GLN N N 125.8 0.1 1 365 37 36 TRP H H 9.08 0.01 1 366 37 36 TRP HA H 5.51 0.01 1 367 37 36 TRP HB2 H 2.97 0.01 2 368 37 36 TRP HB3 H 2.81 0.01 2 369 37 36 TRP HD1 H 6.65 0.01 1 370 37 36 TRP HE1 H 10.26 0.01 1 371 37 36 TRP HE3 H 7.27 0.01 1 372 37 36 TRP HH2 H 6.86 0.01 1 373 37 36 TRP HZ2 H 7.06 0.01 1 374 37 36 TRP HZ3 H 6.76 0.01 1 375 37 36 TRP C C 175.7 0.1 1 376 37 36 TRP CA C 55.7 0.1 1 377 37 36 TRP CB C 33.3 0.1 1 378 37 36 TRP CD1 C 125.3 0.1 1 379 37 36 TRP CE3 C 119.8 0.1 9 380 37 36 TRP CH2 C 125.9 0.1 1 381 37 36 TRP CZ2 C 114.3 0.1 1 382 37 36 TRP CZ3 C 118.5 0.1 9 383 37 36 TRP N N 117.8 0.1 1 384 37 36 TRP NE1 N 131.0 0.1 1 385 38 37 TYR H H 9.60 0.01 1 386 38 37 TYR HA H 5.52 0.01 1 387 38 37 TYR HB2 H 2.79 0.01 2 388 38 37 TYR HB3 H 2.57 0.01 2 389 38 37 TYR HD1 H 6.76 0.01 1 390 38 37 TYR HD2 H 6.76 0.01 1 391 38 37 TYR HE1 H 6.82 0.01 1 392 38 37 TYR HE2 H 6.82 0.01 1 393 38 37 TYR C C 174.6 0.1 1 394 38 37 TYR CA C 56.2 0.1 1 395 38 37 TYR CB C 42.5 0.1 1 396 38 37 TYR CD1 C 132.8 0.1 1 397 38 37 TYR CD2 C 132.8 0.1 1 398 38 37 TYR CE1 C 118.5 0.1 1 399 38 37 TYR CE2 C 118.5 0.1 1 400 38 37 TYR N N 119.9 0.1 1 401 39 38 GLN H H 9.43 0.01 1 402 39 38 GLN HA H 4.34 0.01 1 403 39 38 GLN HB2 H 1.47 0.01 1 404 39 38 GLN HB3 H 1.47 0.01 1 405 39 38 GLN HE21 H 7.88 0.01 2 406 39 38 GLN HE22 H 7.64 0.01 2 407 39 38 GLN HG2 H 1.61 0.01 1 408 39 38 GLN HG3 H 1.61 0.01 1 409 39 38 GLN C C 174.0 0.1 1 410 39 38 GLN CA C 54.0 0.1 1 411 39 38 GLN CB C 34.6 0.1 1 412 39 38 GLN CG C 35.6 0.1 1 413 39 38 GLN N N 122.8 0.1 1 414 39 38 GLN NE2 N 112.8 0.1 1 415 40 39 GLN H H 9.50 0.01 1 416 40 39 GLN HA H 4.83 0.01 1 417 40 39 GLN HB2 H 1.89 0.01 9 418 40 39 GLN HB3 H 1.89 0.01 9 419 40 39 GLN HE21 H 7.55 0.01 9 420 40 39 GLN HE22 H 6.89 0.01 9 421 40 39 GLN HG2 H 2.25 0.01 9 422 40 39 GLN HG3 H 2.25 0.01 9 423 40 39 GLN C C 175.1 0.1 1 424 40 39 GLN CA C 54.8 0.1 1 425 40 39 GLN CB C 31.6 0.1 1 426 40 39 GLN CG C 33.6 0.1 1 427 40 39 GLN N N 128.3 0.1 1 428 40 39 GLN NE2 N 112.6 0.1 9 429 41 40 ARG H H 9.04 0.01 1 430 41 40 ARG HA H 4.56 0.01 1 431 41 40 ARG HB2 H 1.59 0.01 1 432 41 40 ARG HB3 H 1.59 0.01 1 433 41 40 ARG HD2 H 3.25 0.01 1 434 41 40 ARG HD3 H 3.25 0.01 1 435 41 40 ARG HE H 7.12 0.01 1 436 41 40 ARG HG2 H 1.88 0.01 2 437 41 40 ARG HG3 H 1.57 0.01 2 438 41 40 ARG HH21 H 6.73 0.01 1 439 41 40 ARG HH22 H 6.73 0.01 1 440 41 40 ARG CA C 54.7 0.1 1 441 41 40 ARG CB C 28.6 0.1 1 442 41 40 ARG CD C 43.2 0.1 1 443 41 40 ARG CG C 28.8 0.1 1 444 41 40 ARG N N 131.3 0.1 1 445 41 40 ARG NE N 84.8 0.1 1 446 41 40 ARG NH2 N 71.7 0.1 1 447 42 41 PRO HA H 4.30 0.01 1 448 42 41 PRO HB2 H 2.25 0.01 2 449 42 41 PRO HB3 H 1.85 0.01 2 450 42 41 PRO HD2 H 3.85 0.01 2 451 42 41 PRO HD3 H 3.58 0.01 2 452 42 41 PRO HG2 H 2.11 0.01 2 453 42 41 PRO HG3 H 1.99 0.01 2 454 42 41 PRO C C 178.7 0.1 1 455 42 41 PRO CA C 64.3 0.1 1 456 42 41 PRO CB C 31.4 0.1 1 457 42 41 PRO CD C 50.6 0.1 1 458 42 41 PRO CG C 27.9 0.1 1 459 43 42 GLY H H 8.85 0.01 1 460 43 42 GLY HA2 H 4.13 0.01 2 461 43 42 GLY HA3 H 3.78 0.01 2 462 43 42 GLY C C 174.2 0.1 1 463 43 42 GLY CA C 45.9 0.1 1 464 43 42 GLY N N 113.9 0.1 1 465 44 43 SER H H 7.97 0.01 1 466 44 43 SER HA H 5.00 0.01 1 467 44 43 SER HB2 H 3.94 0.01 2 468 44 43 SER HB3 H 3.77 0.01 2 469 44 43 SER C C 173.2 0.1 1 470 44 43 SER CA C 56.9 0.1 1 471 44 43 SER CB C 65.9 0.1 1 472 44 43 SER N N 115.1 0.1 1 473 45 44 SER H H 8.43 0.01 1 474 45 44 SER HA H 4.56 0.01 1 475 45 44 SER HB2 H 3.89 0.01 1 476 45 44 SER HB3 H 3.89 0.01 1 477 45 44 SER C C 173.7 0.1 1 478 45 44 SER CA C 57.9 0.1 1 479 45 44 SER CB C 64.8 0.1 1 480 45 44 SER N N 116.7 0.1 1 481 46 45 PRO HA H 4.38 0.01 1 482 46 45 PRO HB2 H 2.25 0.01 2 483 46 45 PRO HB3 H 1.90 0.01 2 484 46 45 PRO HD2 H 3.76 0.01 2 485 46 45 PRO HD3 H 3.65 0.01 2 486 46 45 PRO HG2 H 1.98 0.01 1 487 46 45 PRO HG3 H 1.98 0.01 1 488 46 45 PRO C C 176.4 0.1 1 489 46 45 PRO CA C 63.6 0.1 1 490 46 45 PRO CB C 32.2 0.1 1 491 46 45 PRO CD C 51.1 0.1 1 492 46 45 PRO CG C 27.6 0.1 1 493 47 46 THR H H 9.20 0.01 1 494 47 46 THR HA H 4.77 0.01 1 495 47 46 THR HB H 4.19 0.01 1 496 47 46 THR HG2 H 1.18 0.01 1 497 47 46 THR C C 174.2 0.1 1 498 47 46 THR CA C 60.7 0.1 1 499 47 46 THR CB C 71.1 0.1 1 500 47 46 THR CG2 C 21.3 0.1 1 501 47 46 THR N N 117.3 0.1 1 502 48 47 THR H H 8.98 0.01 1 503 48 47 THR HA H 4.12 0.01 1 504 48 47 THR HB H 3.93 0.01 1 505 48 47 THR HG2 H 1.04 0.01 1 506 48 47 THR C C 174.9 0.1 1 507 48 47 THR CA C 64.8 0.1 1 508 48 47 THR CB C 69.0 0.1 1 509 48 47 THR CG2 C 22.6 0.1 1 510 48 47 THR N N 123.7 0.1 1 511 49 48 VAL H H 9.01 0.01 1 512 49 48 VAL HA H 4.48 0.01 1 513 49 48 VAL HB H 1.70 0.01 1 514 49 48 VAL HG1 H 0.52 0.01 2 515 49 48 VAL HG2 H 0.79 0.01 2 516 49 48 VAL C C 172.7 0.1 1 517 49 48 VAL CA C 62.2 0.1 1 518 49 48 VAL CB C 33.6 0.1 1 519 49 48 VAL CG1 C 22.9 0.1 1 520 49 48 VAL CG2 C 20.2 0.1 1 521 49 48 VAL N N 121.3 0.1 1 522 50 49 ILE H H 7.28 0.01 1 523 50 49 ILE HA H 5.10 0.01 1 524 50 49 ILE HB H 1.94 0.01 1 525 50 49 ILE HD1 H 0.54 0.01 1 526 50 49 ILE HG12 H 1.29 0.01 2 527 50 49 ILE HG13 H 0.91 0.01 2 528 50 49 ILE HG2 H 0.77 0.01 1 529 50 49 ILE C C 175.0 0.1 1 530 50 49 ILE CA C 56.4 0.1 1 531 50 49 ILE CB C 41.3 0.1 1 532 50 49 ILE CD1 C 9.3 0.1 1 533 50 49 ILE CG1 C 27.4 0.1 1 534 50 49 ILE CG2 C 17.9 0.1 1 535 50 49 ILE N N 116.5 0.1 1 536 51 50 TYR H H 9.48 0.01 1 537 51 50 TYR HA H 5.21 0.01 1 538 51 50 TYR HB2 H 3.07 0.01 2 539 51 50 TYR HB3 H 2.78 0.01 2 540 51 50 TYR HD1 H 6.75 0.01 1 541 51 50 TYR HD2 H 6.75 0.01 1 542 51 50 TYR HE1 H 6.37 0.01 1 543 51 50 TYR HE2 H 6.37 0.01 1 544 51 50 TYR C C 172.6 0.1 1 545 51 50 TYR CA C 54.9 0.1 1 546 51 50 TYR CB C 41.2 0.1 1 547 51 50 TYR CD1 C 133.0 0.1 1 548 51 50 TYR CD2 C 133.0 0.1 1 549 51 50 TYR CE1 C 117.8 0.1 1 550 51 50 TYR CE2 C 117.8 0.1 1 551 51 50 TYR N N 123.1 0.1 1 552 52 51 GLU H H 9.27 0.01 1 553 52 51 GLU HA H 3.04 0.01 1 554 52 51 GLU HB2 H 1.56 0.01 9 555 52 51 GLU HB3 H 1.45 0.01 9 556 52 51 GLU HG2 H 1.83 0.01 2 557 52 51 GLU HG3 H 0.94 0.01 2 558 52 51 GLU C C 176.6 0.1 1 559 52 51 GLU CA C 57.4 0.1 1 560 52 51 GLU CB C 26.8 0.1 1 561 52 51 GLU CG C 35.6 0.1 1 562 52 51 GLU N N 116.1 0.1 1 563 53 52 ASP H H 9.01 0.01 1 564 53 52 ASP HA H 4.15 0.01 1 565 53 52 ASP HB2 H 2.46 0.01 1 566 53 52 ASP HB3 H 2.46 0.01 1 567 53 52 ASP C C 177.7 0.1 1 568 53 52 ASP CA C 59.3 0.1 1 569 53 52 ASP CB C 38.7 0.1 1 570 53 52 ASP N N 112.3 0.1 1 571 54 53 ASN H H 8.72 0.01 1 572 54 53 ASN HA H 4.49 0.01 1 573 54 53 ASN HB2 H 3.21 0.01 2 574 54 53 ASN HB3 H 2.62 0.01 2 575 54 53 ASN HD21 H 7.58 0.01 2 576 54 53 ASN HD22 H 6.87 0.01 2 577 54 53 ASN C C 176.0 0.1 1 578 54 53 ASN CA C 53.1 0.1 1 579 54 53 ASN CB C 39.9 0.1 1 580 54 53 ASN N N 116.0 0.1 1 581 54 53 ASN ND2 N 110.8 0.1 1 582 55 54 GLN H H 8.68 0.01 1 583 55 54 GLN HA H 4.37 0.01 1 584 55 54 GLN HB2 H 1.92 0.01 9 585 55 54 GLN HB3 H 1.39 0.01 9 586 55 54 GLN HE21 H 7.47 0.01 2 587 55 54 GLN HE22 H 6.79 0.01 2 588 55 54 GLN HG2 H 2.26 0.01 2 589 55 54 GLN HG3 H 2.08 0.01 2 590 55 54 GLN C C 174.1 0.1 1 591 55 54 GLN CA C 54.6 0.1 1 592 55 54 GLN CB C 28.9 0.1 1 593 55 54 GLN CG C 33.5 0.1 1 594 55 54 GLN N N 121.0 0.1 1 595 55 54 GLN NE2 N 115.0 0.1 1 596 56 55 ARG H H 8.61 0.01 1 597 56 55 ARG HA H 5.12 0.01 1 598 56 55 ARG HB2 H 1.78 0.01 2 599 56 55 ARG HB3 H 1.61 0.01 2 600 56 55 ARG HD2 H 3.62 0.01 2 601 56 55 ARG HD3 H 3.12 0.01 2 602 56 55 ARG HE H 7.27 0.01 1 603 56 55 ARG HG2 H 1.74 0.01 2 604 56 55 ARG HG3 H 1.61 0.01 2 605 56 55 ARG HH11 H 7.10 0.01 2 606 56 55 ARG HH12 H 7.10 0.01 2 607 56 55 ARG HH21 H 6.65 0.01 2 608 56 55 ARG HH22 H 6.65 0.01 2 609 56 55 ARG C C 175.6 0.1 1 610 56 55 ARG CA C 53.0 0.1 1 611 56 55 ARG CB C 33.1 0.1 1 612 56 55 ARG CD C 43.7 0.1 1 613 56 55 ARG CG C 28.0 0.1 1 614 56 55 ARG N N 122.5 0.1 1 615 56 55 ARG NE N 83.9 0.1 1 616 56 55 ARG NH1 N 72.3 0.1 2 617 56 55 ARG NH2 N 71.5 0.1 2 618 57 56 PRO HA H 4.58 0.01 1 619 57 56 PRO HB2 H 2.33 0.01 2 620 57 56 PRO HB3 H 1.84 0.01 2 621 57 56 PRO HD2 H 3.72 0.01 2 622 57 56 PRO HD3 H 3.52 0.01 2 623 57 56 PRO HG2 H 1.88 0.01 2 624 57 56 PRO HG3 H 1.69 0.01 2 625 57 56 PRO C C 176.2 0.1 1 626 57 56 PRO CA C 62.1 0.1 1 627 57 56 PRO CB C 32.5 0.1 1 628 57 56 PRO CD C 51.6 0.1 1 629 57 56 PRO CG C 26.9 0.1 1 630 58 57 SER H H 8.55 0.01 1 631 58 57 SER HA H 4.22 0.01 1 632 58 57 SER HB2 H 3.88 0.01 1 633 58 57 SER HB3 H 3.88 0.01 1 634 58 57 SER C C 176.2 0.1 1 635 58 57 SER CA C 60.3 0.1 1 636 58 57 SER CB C 63.0 0.1 1 637 58 57 SER N N 116.3 0.1 1 638 59 58 GLY H H 8.74 0.01 1 639 59 58 GLY HA2 H 4.20 0.01 2 640 59 58 GLY HA3 H 3.73 0.01 2 641 59 58 GLY C C 174.3 0.1 1 642 59 58 GLY CA C 45.3 0.1 1 643 59 58 GLY N N 113.1 0.1 1 644 60 59 VAL H H 7.49 0.01 1 645 60 59 VAL HA H 4.36 0.01 1 646 60 59 VAL HB H 2.08 0.01 1 647 60 59 VAL HG1 H 0.97 0.01 2 648 60 59 VAL HG2 H 1.06 0.01 2 649 60 59 VAL C C 174.6 0.1 1 650 60 59 VAL CA C 60.4 0.1 1 651 60 59 VAL CB C 33.2 0.1 1 652 60 59 VAL CG1 C 23.1 0.1 2 653 60 59 VAL CG2 C 19.8 0.1 2 654 60 59 VAL N N 124.3 0.1 1 655 61 60 PRO HA H 4.55 0.01 1 656 61 60 PRO HB2 H 2.61 0.01 2 657 61 60 PRO HB3 H 2.05 0.01 2 658 61 60 PRO HD2 H 4.03 0.01 2 659 61 60 PRO HD3 H 3.70 0.01 2 660 61 60 PRO HG2 H 2.26 0.01 2 661 61 60 PRO HG3 H 2.20 0.01 2 662 61 60 PRO C C 176.5 0.1 1 663 61 60 PRO CA C 63.4 0.1 1 664 61 60 PRO CB C 33.5 0.1 1 665 61 60 PRO CD C 51.5 0.1 1 666 61 60 PRO CG C 27.4 0.1 1 667 62 61 ASP H H 8.52 0.01 1 668 62 61 ASP HA H 4.11 0.01 1 669 62 61 ASP HB2 H 2.93 0.01 2 670 62 61 ASP HB3 H 2.62 0.01 2 671 62 61 ASP C C 175.6 0.1 1 672 62 61 ASP CA C 55.5 0.1 1 673 62 61 ASP CB C 39.4 0.1 1 674 62 61 ASP N N 119.4 0.1 1 675 63 62 ARG H H 6.67 0.01 1 676 63 62 ARG HA H 4.08 0.01 1 677 63 62 ARG HB2 H 1.91 0.01 9 678 63 62 ARG HB3 H 1.91 0.01 9 679 63 62 ARG HD2 H 3.21 0.01 9 680 63 62 ARG HD3 H 3.08 0.01 9 681 63 62 ARG HG2 H 2.22 0.01 9 682 63 62 ARG HG3 H 2.22 0.01 9 683 63 62 ARG C C 175.8 0.1 1 684 63 62 ARG CA C 57.0 0.1 1 685 63 62 ARG CB C 29.3 0.1 1 686 63 62 ARG CD C 42.4 0.1 1 687 63 62 ARG CG C 28.6 0.1 9 688 63 62 ARG N N 114.8 0.1 1 689 64 63 PHE H H 7.68 0.01 1 690 64 63 PHE HA H 4.81 0.01 1 691 64 63 PHE HB2 H 3.01 0.01 2 692 64 63 PHE HB3 H 2.36 0.01 2 693 64 63 PHE HD1 H 7.09 0.01 1 694 64 63 PHE HD2 H 7.09 0.01 1 695 64 63 PHE HE1 H 7.23 0.01 1 696 64 63 PHE HE2 H 7.23 0.01 1 697 64 63 PHE HZ H 7.35 0.01 1 698 64 63 PHE C C 174.6 0.1 1 699 64 63 PHE CA C 57.8 0.1 1 700 64 63 PHE CB C 40.3 0.1 1 701 64 63 PHE CD1 C 131.7 0.1 1 702 64 63 PHE CD2 C 131.7 0.1 1 703 64 63 PHE CE1 C 131.4 0.1 1 704 64 63 PHE CE2 C 131.4 0.1 1 705 64 63 PHE CZ C 130.6 0.1 1 706 64 63 PHE N N 120.0 0.1 1 707 65 64 SER H H 8.91 0.01 1 708 65 64 SER HA H 4.73 0.01 1 709 65 64 SER HB2 H 3.75 0.01 2 710 65 64 SER HB3 H 3.67 0.01 2 711 65 64 SER C C 172.3 0.1 1 712 65 64 SER CA C 57.1 0.1 1 713 65 64 SER CB C 65.8 0.1 1 714 65 64 SER N N 115.0 0.1 1 715 66 65 GLY H H 8.77 0.01 1 716 66 65 GLY HA2 H 5.39 0.01 2 717 66 65 GLY HA3 H 3.73 0.01 2 718 66 65 GLY C C 172.6 0.1 1 719 66 65 GLY CA C 43.9 0.1 1 720 66 65 GLY N N 109.7 0.1 1 721 67 66 SER H H 8.66 0.01 1 722 67 66 SER HA H 4.77 0.01 1 723 67 66 SER HB2 H 3.80 0.01 1 724 67 66 SER HB3 H 3.80 0.01 1 725 67 66 SER C C 173.4 0.1 1 726 67 66 SER CA C 57.3 0.1 1 727 67 66 SER CB C 66.1 0.1 1 728 67 66 SER N N 112.7 0.1 1 729 68 67 ILE H H 8.56 0.01 1 730 68 67 ILE HA H 4.82 0.01 1 731 68 67 ILE HB H 1.90 0.01 1 732 68 67 ILE HD1 H 0.87 0.01 1 733 68 67 ILE HG12 H 1.51 0.01 2 734 68 67 ILE HG13 H 1.31 0.01 2 735 68 67 ILE HG2 H 0.87 0.01 1 736 68 67 ILE C C 174.7 0.1 1 737 68 67 ILE CA C 59.6 0.1 1 738 68 67 ILE CB C 40.4 0.1 1 739 68 67 ILE CD1 C 11.9 0.1 1 740 68 67 ILE CG1 C 26.9 0.1 1 741 68 67 ILE CG2 C 16.9 0.1 1 742 68 67 ILE N N 121.1 0.1 1 743 69 68 ASP H H 9.11 0.01 1 744 69 68 ASP HA H 5.06 0.01 1 745 69 68 ASP HB2 H 2.88 0.01 2 746 69 68 ASP HB3 H 2.49 0.01 2 747 69 68 ASP C C 176.3 0.1 1 748 69 68 ASP CA C 52.4 0.1 1 749 69 68 ASP CB C 42.0 0.1 1 750 69 68 ASP N N 125.6 0.1 1 751 70 69 SER H H 9.22 0.01 1 752 70 69 SER HA H 4.14 0.01 1 753 70 69 SER HB2 H 4.00 0.01 2 754 70 69 SER HB3 H 3.88 0.01 2 755 70 69 SER C C 177.5 0.1 1 756 70 69 SER CA C 61.8 0.1 1 757 70 69 SER CB C 62.5 0.1 1 758 70 69 SER N N 121.7 0.1 1 759 71 70 SER H H 8.57 0.01 1 760 71 70 SER HA H 4.34 0.01 1 761 71 70 SER HB2 H 4.03 0.01 1 762 71 70 SER HB3 H 4.03 0.01 1 763 71 70 SER C C 175.3 0.1 1 764 71 70 SER CA C 62.0 0.1 1 765 71 70 SER CB C 62.9 0.1 1 766 71 70 SER N N 119.0 0.1 1 767 72 71 SER H H 7.44 0.01 1 768 72 71 SER HA H 4.62 0.01 1 769 72 71 SER HB2 H 4.03 0.01 2 770 72 71 SER HB3 H 3.75 0.01 2 771 72 71 SER C C 174.6 0.1 1 772 72 71 SER CA C 57.9 0.1 1 773 72 71 SER CB C 64.1 0.1 1 774 72 71 SER N N 114.4 0.1 1 775 73 72 ASN H H 8.11 0.01 1 776 73 72 ASN HA H 4.53 0.01 1 777 73 72 ASN HB2 H 3.67 0.01 2 778 73 72 ASN HB3 H 2.54 0.01 2 779 73 72 ASN HD21 H 7.78 0.01 2 780 73 72 ASN HD22 H 7.26 0.01 2 781 73 72 ASN C C 173.6 0.1 1 782 73 72 ASN CA C 53.8 0.1 1 783 73 72 ASN CB C 39.1 0.1 1 784 73 72 ASN N N 123.6 0.1 1 785 73 72 ASN ND2 N 110.4 0.1 1 786 74 73 SER H H 8.22 0.01 1 787 74 73 SER HA H 5.61 0.01 1 788 74 73 SER HB2 H 3.71 0.01 1 789 74 73 SER HB3 H 3.71 0.01 1 790 74 73 SER C C 171.5 0.1 1 791 74 73 SER CA C 56.9 0.1 1 792 74 73 SER CB C 68.2 0.1 1 793 74 73 SER N N 109.5 0.1 1 794 75 74 ALA H H 9.33 0.01 1 795 75 74 ALA HA H 5.39 0.01 1 796 75 74 ALA HB H 1.68 0.01 1 797 75 74 ALA C C 176.7 0.1 1 798 75 74 ALA CA C 50.3 0.1 1 799 75 74 ALA CB C 23.6 0.1 1 800 75 74 ALA N N 125.0 0.1 1 801 76 75 SER H H 8.95 0.01 1 802 76 75 SER HA H 5.63 0.01 1 803 76 75 SER HB2 H 3.43 0.01 1 804 76 75 SER HB3 H 3.43 0.01 1 805 76 75 SER C C 171.3 0.1 1 806 76 75 SER CA C 57.9 0.1 1 807 76 75 SER CB C 66.8 0.1 1 808 76 75 SER N N 114.6 0.1 1 809 77 76 LEU H H 8.39 0.01 1 810 77 76 LEU HA H 4.37 0.01 1 811 77 76 LEU HB2 H 0.28 0.01 2 812 77 76 LEU HB3 H -1.51 0.01 2 813 77 76 LEU HD1 H 0.24 0.01 2 814 77 76 LEU HD2 H 0.35 0.01 2 815 77 76 LEU HG H 0.71 0.01 1 816 77 76 LEU C C 174.7 0.1 1 817 77 76 LEU CA C 52.5 0.1 1 818 77 76 LEU CB C 41.4 0.1 1 819 77 76 LEU CD1 C 27.3 0.1 2 820 77 76 LEU CD2 C 23.6 0.1 2 821 77 76 LEU CG C 26.8 0.1 1 822 77 76 LEU N N 127.6 0.1 1 823 78 77 THR H H 9.07 0.01 1 824 78 77 THR HA H 4.96 0.01 1 825 78 77 THR HB H 3.58 0.01 1 826 78 77 THR HG2 H 0.84 0.01 1 827 78 77 THR C C 173.0 0.1 1 828 78 77 THR CA C 61.5 0.1 1 829 78 77 THR CB C 70.5 0.1 1 830 78 77 THR CG2 C 21.3 0.1 1 831 78 77 THR N N 124.6 0.1 1 832 79 78 ILE H H 8.71 0.01 1 833 79 78 ILE HA H 4.21 0.01 1 834 79 78 ILE HB H 1.23 0.01 1 835 79 78 ILE HD1 H 0.08 0.01 1 836 79 78 ILE HG12 H 0.82 0.01 1 837 79 78 ILE HG13 H 0.82 0.01 1 838 79 78 ILE HG2 H -0.03 0.01 1 839 79 78 ILE C C 175.2 0.1 1 840 79 78 ILE CA C 60.3 0.1 1 841 79 78 ILE CB C 39.3 0.1 1 842 79 78 ILE CD1 C 13.7 0.1 1 843 79 78 ILE CG1 C 26.0 0.1 1 844 79 78 ILE CG2 C 17.5 0.1 1 845 79 78 ILE N N 127.1 0.1 1 846 80 79 SER H H 8.53 0.01 1 847 80 79 SER HA H 4.77 0.01 1 848 80 79 SER HB2 H 3.67 0.01 2 849 80 79 SER HB3 H 3.59 0.01 2 850 80 79 SER C C 173.8 0.1 1 851 80 79 SER CA C 56.6 0.1 1 852 80 79 SER CB C 64.7 0.1 1 853 80 79 SER N N 121.5 0.1 1 854 81 80 GLY H H 7.78 0.01 1 855 81 80 GLY HA2 H 3.59 0.01 2 856 81 80 GLY HA3 H 3.33 0.01 2 857 81 80 GLY C C 174.6 0.1 1 858 81 80 GLY CA C 47.4 0.1 1 859 81 80 GLY N N 110.3 0.1 1 860 82 81 LEU H H 7.97 0.01 1 861 82 81 LEU HA H 3.66 0.01 1 862 82 81 LEU HB2 H 1.42 0.01 1 863 82 81 LEU HB3 H 1.42 0.01 1 864 82 81 LEU HD1 H 0.61 0.01 2 865 82 81 LEU HD2 H 0.72 0.01 2 866 82 81 LEU HG H 1.39 0.01 1 867 82 81 LEU C C 176.8 0.1 1 868 82 81 LEU CA C 56.6 0.1 1 869 82 81 LEU CB C 44.0 0.1 1 870 82 81 LEU CD1 C 26.5 0.1 2 871 82 81 LEU CD2 C 25.8 0.1 2 872 82 81 LEU CG C 26.7 0.1 1 873 82 81 LEU N N 117.1 0.1 1 874 83 82 LYS H H 9.06 0.01 1 875 83 82 LYS HA H 4.85 0.01 1 876 83 82 LYS HB2 H 2.14 0.01 2 877 83 82 LYS HB3 H 1.54 0.01 2 878 83 82 LYS HD2 H 1.64 0.01 1 879 83 82 LYS HD3 H 1.64 0.01 1 880 83 82 LYS HE2 H 2.98 0.01 1 881 83 82 LYS HE3 H 2.98 0.01 1 882 83 82 LYS HG2 H 1.62 0.01 2 883 83 82 LYS HG3 H 1.39 0.01 2 884 83 82 LYS C C 177.7 0.1 1 885 83 82 LYS CA C 54.1 0.1 1 886 83 82 LYS CB C 36.5 0.1 1 887 83 82 LYS CD C 29.2 0.1 1 888 83 82 LYS CE C 42.4 0.1 1 889 83 82 LYS CG C 24.8 0.1 1 890 83 82 LYS N N 125.2 0.1 1 891 84 83 THR H H 8.83 0.01 1 892 84 83 THR HA H 3.78 0.01 1 893 84 83 THR HB H 4.17 0.01 1 894 84 83 THR HG2 H 1.30 0.01 1 895 84 83 THR C C 177.3 0.1 1 896 84 83 THR CA C 67.0 0.1 1 897 84 83 THR CB C 68.2 0.1 1 898 84 83 THR CG2 C 22.1 0.1 1 899 84 83 THR N N 116.4 0.1 1 900 85 84 GLU H H 8.79 0.01 1 901 85 84 GLU HA H 4.32 0.01 1 902 85 84 GLU HB2 H 2.11 0.01 2 903 85 84 GLU HB3 H 2.06 0.01 2 904 85 84 GLU HG2 H 2.17 0.01 1 905 85 84 GLU HG3 H 2.17 0.01 1 906 85 84 GLU C C 175.5 0.1 1 907 85 84 GLU CA C 58.4 0.1 1 908 85 84 GLU CB C 28.6 0.1 1 909 85 84 GLU CG C 35.9 0.1 1 910 85 84 GLU N N 118.3 0.1 1 911 86 85 ASP H H 8.11 0.01 1 912 86 85 ASP HA H 4.57 0.01 1 913 86 85 ASP HB2 H 2.89 0.01 2 914 86 85 ASP HB3 H 2.67 0.01 2 915 86 85 ASP C C 177.6 0.1 1 916 86 85 ASP CA C 55.0 0.1 1 917 86 85 ASP CB C 40.7 0.1 1 918 86 85 ASP N N 119.8 0.1 1 919 87 86 GLU H H 7.58 0.01 1 920 87 86 GLU HA H 4.14 0.01 1 921 87 86 GLU HB2 H 2.19 0.01 1 922 87 86 GLU HB3 H 2.19 0.01 1 923 87 86 GLU HG2 H 3.07 0.01 2 924 87 86 GLU HG3 H 2.19 0.01 2 925 87 86 GLU C C 175.0 0.1 1 926 87 86 GLU CA C 59.1 0.1 1 927 87 86 GLU CB C 29.7 0.1 1 928 87 86 GLU CG C 36.2 0.1 1 929 87 86 GLU N N 121.7 0.1 1 930 88 87 ALA H H 8.07 0.01 1 931 88 87 ALA HA H 4.38 0.01 1 932 88 87 ALA HB H 1.03 0.01 1 933 88 87 ALA C C 174.6 0.1 1 934 88 87 ALA CA C 51.8 0.1 1 935 88 87 ALA CB C 20.2 0.1 1 936 88 87 ALA N N 126.3 0.1 1 937 89 88 ASP H H 7.70 0.01 1 938 89 88 ASP HA H 5.54 0.01 1 939 89 88 ASP HB2 H 2.54 0.01 2 940 89 88 ASP HB3 H 2.17 0.01 2 941 89 88 ASP C C 175.3 0.1 1 942 89 88 ASP CA C 53.7 0.1 1 943 89 88 ASP CB C 42.9 0.1 1 944 89 88 ASP N N 117.5 0.1 1 945 90 89 TYR H H 9.01 0.01 1 946 90 89 TYR HA H 5.70 0.01 1 947 90 89 TYR HB2 H 2.84 0.01 2 948 90 89 TYR HB3 H 2.73 0.01 2 949 90 89 TYR HD1 H 6.95 0.01 1 950 90 89 TYR HD2 H 6.95 0.01 1 951 90 89 TYR HE1 H 6.85 0.01 1 952 90 89 TYR HE2 H 6.85 0.01 1 953 90 89 TYR C C 176.8 0.1 1 954 90 89 TYR CA C 56.8 0.1 1 955 90 89 TYR CB C 42.3 0.1 1 956 90 89 TYR CD1 C 133.0 0.1 1 957 90 89 TYR CD2 C 133.0 0.1 1 958 90 89 TYR CE1 C 118.5 0.1 1 959 90 89 TYR CE2 C 118.5 0.1 1 960 90 89 TYR N N 118.6 0.1 1 961 91 90 TYR H H 9.38 0.01 1 962 91 90 TYR HA H 5.27 0.01 1 963 91 90 TYR HB2 H 3.04 0.01 2 964 91 90 TYR HB3 H 2.72 0.01 2 965 91 90 TYR HD1 H 6.88 0.01 1 966 91 90 TYR HD2 H 6.88 0.01 1 967 91 90 TYR HE1 H 6.64 0.01 1 968 91 90 TYR HE2 H 6.64 0.01 1 969 91 90 TYR C C 174.9 0.1 1 970 91 90 TYR CA C 57.3 0.1 1 971 91 90 TYR CB C 42.8 0.1 1 972 91 90 TYR CD1 C 132.9 0.1 1 973 91 90 TYR CD2 C 132.9 0.1 1 974 91 90 TYR CE1 C 118.6 0.1 1 975 91 90 TYR CE2 C 118.6 0.1 1 976 91 90 TYR N N 121.1 0.1 1 977 92 91 CYS H H 7.62 0.01 1 978 92 91 CYS HA H 4.99 0.01 1 979 92 91 CYS HB2 H 1.84 0.01 2 980 92 91 CYS HB3 H 1.02 0.01 2 981 92 91 CYS C C 173.3 0.1 1 982 92 91 CYS CA C 53.2 0.1 1 983 92 91 CYS CB C 45.2 0.1 1 984 92 91 CYS N N 117.2 0.1 1 985 93 92 GLN H H 8.58 0.01 1 986 93 92 GLN HA H 4.81 0.01 1 987 93 92 GLN HB2 H 1.28 0.01 1 988 93 92 GLN HB3 H 1.28 0.01 1 989 93 92 GLN HG2 H 1.65 0.01 1 990 93 92 GLN HG3 H 1.65 0.01 1 991 93 92 GLN C C 173.8 0.1 1 992 93 92 GLN CA C 54.5 0.1 1 993 93 92 GLN CB C 32.2 0.1 1 994 93 92 GLN CG C 32.4 0.1 1 995 93 92 GLN N N 121.5 0.1 1 996 94 93 SER H H 8.71 0.01 1 997 94 93 SER HA H 4.36 0.01 1 998 94 93 SER HB2 H 3.86 0.01 2 999 94 93 SER HB3 H 3.43 0.01 2 1000 94 93 SER C C 173.8 0.1 1 1001 94 93 SER CA C 55.8 0.1 1 1002 94 93 SER CB C 64.6 0.1 1 1003 94 93 SER N N 120.0 0.1 1 1004 95 94 TYR H H 8.58 0.01 1 1005 95 94 TYR HA H 5.56 0.01 1 1006 95 94 TYR HB2 H 2.90 0.01 2 1007 95 94 TYR HB3 H 2.39 0.01 2 1008 95 94 TYR HD1 H 6.82 0.01 1 1009 95 94 TYR HD2 H 6.82 0.01 1 1010 95 94 TYR HE1 H 6.88 0.01 1 1011 95 94 TYR HE2 H 6.88 0.01 1 1012 95 94 TYR C C 174.1 0.1 1 1013 95 94 TYR CA C 56.1 0.1 1 1014 95 94 TYR CB C 43.4 0.1 1 1015 95 94 TYR CD1 C 133.4 0.1 1 1016 95 94 TYR CD2 C 133.4 0.1 1 1017 95 94 TYR CE1 C 118.6 0.1 1 1018 95 94 TYR CE2 C 118.6 0.1 1 1019 95 94 TYR N N 122.3 0.1 1 1020 96 95 ASP H H 8.65 0.01 1 1021 96 95 ASP HA H 4.58 0.01 1 1022 96 95 ASP HB2 H 3.63 0.01 2 1023 96 95 ASP HB3 H 2.74 0.01 2 1024 96 95 ASP C C 177.8 0.1 1 1025 96 95 ASP CA C 51.9 0.1 1 1026 96 95 ASP CB C 41.9 0.1 1 1027 96 95 ASP N N 119.1 0.1 1 1028 97 96 SER H H 8.45 0.01 1 1029 97 96 SER HA H 4.25 0.01 1 1030 97 96 SER HB2 H 3.88 0.01 1 1031 97 96 SER HB3 H 3.88 0.01 1 1032 97 96 SER C C 175.4 0.1 1 1033 97 96 SER CA C 60.8 0.1 1 1034 97 96 SER CB C 62.9 0.1 1 1035 97 96 SER N N 112.6 0.1 1 1036 98 97 SER H H 8.18 0.01 1 1037 98 97 SER HA H 4.54 0.01 1 1038 98 97 SER HB2 H 3.69 0.01 2 1039 98 97 SER HB3 H 3.58 0.01 2 1040 98 97 SER C C 173.0 0.1 1 1041 98 97 SER CA C 57.6 0.1 1 1042 98 97 SER CB C 63.2 0.1 1 1043 98 97 SER N N 118.1 0.1 1 1044 99 98 ASN H H 8.26 0.01 1 1045 99 98 ASN HA H 4.20 0.01 1 1046 99 98 ASN HB2 H 3.01 0.01 2 1047 99 98 ASN HB3 H 2.67 0.01 2 1048 99 98 ASN HD21 H 7.36 0.01 2 1049 99 98 ASN HD22 H 6.56 0.01 2 1050 99 98 ASN C C 174.3 0.1 1 1051 99 98 ASN CA C 55.0 0.1 1 1052 99 98 ASN CB C 37.3 0.1 1 1053 99 98 ASN N N 114.8 0.1 1 1054 99 98 ASN ND2 N 111.4 0.1 1 1055 100 99 HIS H H 8.51 0.01 1 1056 100 99 HIS HA H 5.01 0.01 1 1057 100 99 HIS HB2 H 3.32 0.01 2 1058 100 99 HIS HB3 H 3.15 0.01 2 1059 100 99 HIS HD2 H 7.20 0.01 1 1060 100 99 HIS HE1 H 8.53 0.01 1 1061 100 99 HIS C C 175.1 0.1 1 1062 100 99 HIS CA C 54.6 0.1 1 1063 100 99 HIS CB C 28.7 0.1 1 1064 100 99 HIS CD2 C 119.1 0.1 1 1065 100 99 HIS CE1 C 135.4 0.1 1 1066 100 99 HIS N N 117.0 0.1 1 1067 101 100 VAL H H 8.87 0.01 1 1068 101 100 VAL HA H 3.70 0.01 1 1069 101 100 VAL HB H 1.92 0.01 1 1070 101 100 VAL HG1 H 0.94 0.01 2 1071 101 100 VAL HG2 H 0.61 0.01 2 1072 101 100 VAL C C 175.9 0.1 1 1073 101 100 VAL CA C 64.0 0.1 1 1074 101 100 VAL CB C 32.5 0.1 1 1075 101 100 VAL CG1 C 22.4 0.1 2 1076 101 100 VAL CG2 C 21.8 0.1 2 1077 101 100 VAL N N 124.1 0.1 1 1078 102 101 VAL H H 8.06 0.01 1 1079 102 101 VAL HA H 4.36 0.01 1 1080 102 101 VAL HB H 1.61 0.01 1 1081 102 101 VAL HG1 H 0.77 0.01 2 1082 102 101 VAL HG2 H 0.87 0.01 2 1083 102 101 VAL C C 173.8 0.1 1 1084 102 101 VAL CA C 60.8 0.1 1 1085 102 101 VAL CB C 35.5 0.1 1 1086 102 101 VAL CG1 C 21.5 0.1 2 1087 102 101 VAL CG2 C 21.3 0.1 2 1088 102 101 VAL N N 125.9 0.1 1 1089 103 102 PHE H H 6.32 0.01 9 1090 103 102 PHE HA H 5.00 0.01 1 1091 103 102 PHE HB2 H 3.43 0.01 2 1092 103 102 PHE HB3 H 2.82 0.01 2 1093 103 102 PHE HD1 H 6.86 0.01 1 1094 103 102 PHE HD2 H 6.86 0.01 1 1095 103 102 PHE HE1 H 6.76 0.01 1 1096 103 102 PHE HE2 H 6.76 0.01 1 1097 103 102 PHE C C 178.7 0.1 1 1098 103 102 PHE CA C 57.6 0.1 1 1099 103 102 PHE CB C 42.9 0.1 1 1100 103 102 PHE CD1 C 133.1 0.1 1 1101 103 102 PHE CD2 C 133.1 0.1 1 1102 103 102 PHE CE1 C 132.8 0.1 1 1103 103 102 PHE CE2 C 132.8 0.1 1 1104 103 102 PHE N N 107.3 0.1 9 1105 104 103 GLY H H 8.94 0.01 1 1106 104 103 GLY HA2 H 4.49 0.01 2 1107 104 103 GLY HA3 H 4.21 0.01 2 1108 104 103 GLY C C 174.5 0.1 1 1109 104 103 GLY CA C 44.7 0.1 1 1110 104 103 GLY N N 109.6 0.1 1 1111 105 104 GLY H H 7.71 0.01 1 1112 105 104 GLY HA2 H 4.18 0.01 2 1113 105 104 GLY HA3 H 4.01 0.01 2 1114 105 104 GLY C C 175.1 0.1 1 1115 105 104 GLY CA C 46.4 0.1 1 1116 105 104 GLY N N 102.8 0.1 1 1117 106 105 GLY H H 7.05 0.01 1 1118 106 105 GLY HA2 H 3.89 0.01 2 1119 106 105 GLY HA3 H 3.14 0.01 2 1120 106 105 GLY C C 172.5 0.1 1 1121 106 105 GLY CA C 45.4 0.1 1 1122 106 105 GLY N N 106.5 0.1 1 1123 107 106 THR H H 8.28 0.01 1 1124 107 106 THR HA H 4.70 0.01 1 1125 107 106 THR HB H 3.68 0.01 1 1126 107 106 THR HG2 H 1.01 0.01 1 1127 107 106 THR C C 173.6 0.1 1 1128 107 106 THR CA C 61.1 0.1 1 1129 107 106 THR CB C 72.8 0.1 1 1130 107 106 THR CG2 C 22.9 0.1 1 1131 107 106 THR N N 119.9 0.1 1 1132 108 107 LYS H H 8.26 0.01 1 1133 108 107 LYS HA H 4.79 0.01 1 1134 108 107 LYS HB2 H 1.77 0.01 1 1135 108 107 LYS HB3 H 1.77 0.01 1 1136 108 107 LYS HD2 H 1.66 0.01 1 1137 108 107 LYS HD3 H 1.66 0.01 1 1138 108 107 LYS HE2 H 2.94 0.01 1 1139 108 107 LYS HE3 H 2.94 0.01 1 1140 108 107 LYS HG2 H 1.29 0.01 1 1141 108 107 LYS HG3 H 1.29 0.01 1 1142 108 107 LYS C C 174.9 0.1 1 1143 108 107 LYS CA C 56.4 0.1 1 1144 108 107 LYS CB C 32.2 0.1 1 1145 108 107 LYS CD C 28.4 0.1 1 1146 108 107 LYS CE C 41.8 0.1 1 1147 108 107 LYS CG C 24.1 0.1 1 1148 108 107 LYS N N 128.9 0.1 1 1149 109 108 LEU H H 8.95 0.01 1 1150 109 108 LEU HA H 5.39 0.01 1 1151 109 108 LEU HB2 H 2.43 0.01 2 1152 109 108 LEU HB3 H 1.28 0.01 2 1153 109 108 LEU HD1 H 0.73 0.01 2 1154 109 108 LEU HD2 H 0.72 0.01 2 1155 109 108 LEU HG H 1.38 0.01 1 1156 109 108 LEU C C 175.8 0.1 1 1157 109 108 LEU CA C 54.1 0.1 1 1158 109 108 LEU CB C 44.3 0.1 1 1159 109 108 LEU CD1 C 26.2 0.1 2 1160 109 108 LEU CD2 C 25.4 0.1 2 1161 109 108 LEU CG C 28.5 0.1 1 1162 109 108 LEU N N 133.9 0.1 1 1163 110 109 THR H H 8.67 0.01 1 1164 110 109 THR HA H 4.52 0.01 1 1165 110 109 THR HB H 3.99 0.01 1 1166 110 109 THR HG2 H 1.14 0.01 1 1167 110 109 THR C C 172.5 0.1 1 1168 110 109 THR CA C 61.6 0.1 1 1169 110 109 THR CB C 70.9 0.1 1 1170 110 109 THR CG2 C 21.8 0.1 1 1171 110 109 THR N N 122.9 0.1 1 1172 111 110 VAL H H 8.75 0.01 1 1173 111 110 VAL HA H 4.85 0.01 1 1174 111 110 VAL HB H 1.98 0.01 1 1175 111 110 VAL HG1 H 0.71 0.01 2 1176 111 110 VAL HG2 H 0.79 0.01 2 1177 111 110 VAL C C 175.4 0.1 1 1178 111 110 VAL CA C 61.1 0.1 1 1179 111 110 VAL CB C 32.0 0.1 1 1180 111 110 VAL CG1 C 21.2 0.1 2 1181 111 110 VAL CG2 C 21.0 0.1 2 1182 111 110 VAL N N 126.3 0.1 1 1183 112 111 LEU H H 8.14 0.01 1 1184 112 111 LEU HA H 4.06 0.01 1 1185 112 111 LEU HB2 H 1.48 0.01 2 1186 112 111 LEU HB3 H 1.38 0.01 2 1187 112 111 LEU HD1 H 0.77 0.01 2 1188 112 111 LEU HD2 H 0.78 0.01 2 1189 112 111 LEU HG H 1.34 0.01 1 1190 112 111 LEU C C 181.4 0.1 1 1191 112 111 LEU CA C 56.9 0.1 1 1192 112 111 LEU CB C 43.9 0.1 1 1193 112 111 LEU CD1 C 25.1 0.1 2 1194 112 111 LEU CD2 C 23.5 0.1 2 1195 112 111 LEU CG C 27.3 0.1 1 1196 112 111 LEU N N 133.8 0.1 1 stop_ save_