data_19870 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of 6aJL2 Amyloidogenic Light Chain Protein ; _BMRB_accession_number 19870 _BMRB_flat_file_name bmr19870.str _Entry_type original _Submission_date 2014-03-20 _Accession_date 2014-03-20 _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 Amero Carlos . . 2 Maya Robero C. . 3 Gil Paloma C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 538 "13C chemical shifts" 384 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19798 'Solution Structure of 6aJL2-R24G Amyloidogenic Light Chain Protein' stop_ _Original_release_date 2014-06-23 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of 6aJL2 and 6aJL2-R24G Amyloidogenic Light Chain Proteins' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maya Robero C. . 2 Gil Paloma C. . 3 Amero Carlos C. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '6aJL2 Amyloidogenic Light Chain Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '6aJL2 Amyloidogenic Light Chain Protein' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 6aJL2 _Molecular_mass 11962.002 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; NFMLTQPHSVSESPGKTVTI SCTRSSGSIASNYVQWYQQR 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 20 ILE 21 21 SER 22 22 CYS 23 23 THR 24 24 ARG 25 25 SER 26 26 SER 27 27 GLY 28 28 SER 29 29 ILE 30 30 ALA 31 31 SER 32 32 ASN 33 33 TYR 34 34 VAL 35 35 GLN 36 36 TRP 37 37 TYR 38 38 GLN 39 39 GLN 40 40 ARG 41 41 PRO 42 42 GLY 43 43 SER 44 44 SER 45 45 PRO 46 46 THR 47 47 THR 48 48 VAL 49 49 ILE 50 50 TYR 51 51 GLU 52 52 ASP 53 53 ASN 54 54 GLN 55 55 ARG 56 56 PRO 57 57 SER 58 58 GLY 59 59 VAL 60 60 PRO 61 61 ASP 62 62 ARG 63 63 PHE 64 64 SER 65 65 GLY 66 66 SER 67 67 ILE 68 68 ASP 69 69 SER 70 70 SER 71 71 SER 72 72 ASN 73 73 SER 74 74 ALA 75 75 SER 76 76 LEU 77 77 THR 78 78 ILE 79 79 SER 80 80 GLY 81 81 LEU 82 82 LYS 83 83 THR 84 84 GLU 85 85 ASP 86 86 GLU 87 87 ALA 88 88 ASP 89 89 TYR 90 90 TYR 91 91 CYS 92 92 GLN 93 93 SER 94 94 TYR 95 95 ASP 96 96 SER 97 97 SER 98 98 ASN 99 99 HIS 100 100 VAL 101 101 VAL 102 102 PHE 103 103 GLY 104 104 GLY 105 105 GLY 106 106 THR 107 107 LYS 108 108 LEU 109 109 THR 110 110 VAL 111 111 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15276 6aJL2 100.00 111 99.10 99.10 3.60e-72 BMRB 19798 entity 100.00 111 99.10 99.10 3.60e-72 PDB 2MKW "Solution Structure Of 6ajl2 And 6ajl2-r24g Amyloidogenics Light Chain Proteins" 100.00 111 99.10 99.10 3.60e-72 PDB 2MMX "Nmr Study Of 6ajl2" 100.00 111 100.00 100.00 1.52e-73 PDB 2W0K "Crystal Structure Of The Recombinant Variable Domain 6jal2" 100.00 111 100.00 100.00 1.52e-73 PDB 2W0L "Crystal Structure Of The Mutant H8p From The Recombinant Variable Domain 6jal2" 100.00 111 99.10 99.10 7.00e-72 PDB 3B5G "Crystal Structure Of The Unstable And Highly Fibrillogenic Pro7ser Mutant Of The Recombinant Variable Domain 6ajl2" 100.00 111 99.10 99.10 1.41e-72 PDB 3BDX "Crystal Structure Of The Unstable And Highly Fibrillogenic Pro7ser Mutant Of The Recombinant Variable Domain 6ajl2" 100.00 111 99.10 99.10 1.41e-72 PDB 3H0T "Hepcidin-Fab Complex" 100.00 216 97.30 98.20 1.16e-67 PDB 4RIR "Structural Analysis Of The Unmutated Ancestor Of The Hiv-1 Envelope V2 Region Antibody Ch58 Isolated From An Rv144 Hiv-1 Vaccin" 100.00 216 97.30 98.20 2.21e-59 PDB 4RIS "Structural Analysis Of The Unmutated Ancestor Of The Hiv-1 Envelope V2 Region Antibody Ch58 Isolated From An Rv144 Hiv-1 Vaccin" 100.00 216 97.30 98.20 2.21e-59 PDB 5C9K "Crystal Structure Of A Highly Fibrillogenic Arg24gly Mutant Of The Recombinant Variable Domain 6ajl2" 100.00 111 99.10 99.10 3.60e-72 DBJ BAA19991 "V1-22 [Homo sapiens]" 88.29 98 100.00 100.00 5.51e-63 DBJ BAC01822 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 264 99.10 100.00 1.96e-72 DBJ BAC01823 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 263 100.00 100.00 1.03e-72 DBJ BAC01857 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 261 98.20 99.10 2.66e-71 DBJ BAC01860 "immunoglobulin lambda light chain VLJ region [Homo sapiens]" 100.00 263 97.30 98.20 1.33e-59 EMBL CAA85625 "immunoglobulin lambda chain variable region [Homo sapiens]" 100.00 126 97.30 98.20 8.03e-61 EMBL CAD43014 "immunoglobulin lambda chain variable region [Homo sapiens]" 100.00 112 98.20 98.20 9.27e-71 EMBL CAJ75494 "immunoglobulin lambda light chain [Homo sapiens]" 71.17 79 97.47 98.73 5.39e-46 EMBL CAJ75495 "immunoglobulin lambda light chain [Homo sapiens]" 79.28 97 97.73 98.86 2.94e-53 EMBL CAP74492 "immunoglobulin lambda variable region [Homo sapiens]" 88.29 98 96.94 98.98 1.24e-60 GB AAB33217 "immunoglobulin lambda light chain variable region [Homo sapiens]" 88.29 98 100.00 100.00 5.51e-63 GB AAG24684 "immunoglobulin lambda light chain variable region [Homo sapiens]" 84.68 94 97.87 98.94 1.03e-57 GB AAG24687 "immunoglobulin lambda light chain variable region [Homo sapiens]" 81.98 96 98.90 100.00 3.65e-56 GB AAG24688 "immunoglobulin lambda light chain variable region, partial [Homo sapiens]" 84.68 94 97.87 98.94 1.03e-57 GB AAG24689 "immunoglobulin lambda light chain variable region [Homo sapiens]" 81.98 94 97.80 98.90 1.65e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pET27 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' D2O 5 % . $entity 1 mM '[U-100% 15N]' H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' D2O 5 % . $entity 1 mM '[U-100% 13C; U-100% 15N]' H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2_01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . info@onemoonscientific.com stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . xplor-nih@nmr.cit.nih.gov stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus L.J. Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.1 K pH 7.4 0.1 pH pressure 1 . atm 'ionic strength' 75 . mM 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 H 1 'methyl protons' ppm 0.00 external direct . . . 1 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D HCACO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '6aJL2 Amyloidogenic Light Chain Protein' _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 4.783 0.020 1 2 1 1 ASN HB2 H 2.447 0.020 2 3 1 1 ASN HB3 H 2.540 0.020 2 4 1 1 ASN HD21 H 7.646 0.020 1 5 1 1 ASN HD22 H 7.381 0.020 1 6 1 1 ASN ND2 N 113.375 0.3 1 7 2 2 PHE HA H 4.836 0.020 1 8 2 2 PHE HB2 H 3.360 0.020 2 9 2 2 PHE HB3 H 2.696 0.020 2 10 2 2 PHE HD1 H 6.961 0.020 3 11 2 2 PHE HD2 H 6.976 0.020 3 12 2 2 PHE HE1 H 6.890 0.020 1 13 2 2 PHE HE2 H 6.890 0.020 1 14 2 2 PHE HZ H 7.080 0.020 1 15 2 2 PHE C C 174.202 0.3 1 16 2 2 PHE CA C 57.584 0.3 1 17 2 2 PHE CB C 41.173 0.3 1 18 3 3 MET H H 8.895 0.020 1 19 3 3 MET HA H 4.701 0.020 1 20 3 3 MET HB2 H 2.014 0.020 2 21 3 3 MET HB3 H 1.955 0.020 2 22 3 3 MET HG2 H 2.595 0.020 2 23 3 3 MET HG3 H 2.536 0.020 2 24 3 3 MET HE H 2.125 0.020 1 25 3 3 MET C C 175.332 0.3 1 26 3 3 MET CA C 53.526 0.3 1 27 3 3 MET CB C 35.688 0.3 1 28 3 3 MET CG C 31.728 0.3 1 29 3 3 MET CE C 16.837 0.3 1 30 3 3 MET N N 116.859 0.3 1 31 4 4 LEU H H 8.725 0.020 1 32 4 4 LEU HA H 5.199 0.020 1 33 4 4 LEU HB2 H 1.502 0.020 2 34 4 4 LEU HB3 H 1.453 0.020 2 35 4 4 LEU HG H 0.773 0.020 1 36 4 4 LEU HD1 H 0.586 0.020 2 37 4 4 LEU HD2 H 0.675 0.020 2 38 4 4 LEU C C 175.332 0.3 1 39 4 4 LEU CA C 53.615 0.3 1 40 4 4 LEU CB C 43.760 0.3 1 41 4 4 LEU CG C 25.800 0.3 1 42 4 4 LEU CD1 C 26.000 0.3 1 43 4 4 LEU CD2 C 23.600 0.3 1 44 4 4 LEU N N 122.767 0.3 1 45 5 5 THR H H 8.971 0.020 1 46 5 5 THR HA H 4.779 0.020 1 47 5 5 THR HB H 4.022 0.020 1 48 5 5 THR HG2 H 1.256 0.020 1 49 5 5 THR C C 174.310 0.3 1 50 5 5 THR CA C 61.464 0.3 1 51 5 5 THR CB C 69.848 0.3 1 52 5 5 THR CG2 C 21.219 0.3 1 53 5 5 THR N N 117.587 0.3 1 54 6 6 GLN H H 9.411 0.020 1 55 6 6 GLN HA H 5.354 0.020 1 56 6 6 GLN HB2 H 2.464 0.020 2 57 6 6 GLN HB3 H 1.876 0.020 2 58 6 6 GLN HG2 H 2.830 0.020 2 59 6 6 GLN HG3 H 2.000 0.020 2 60 6 6 GLN HE21 H 6.508 0.020 1 61 6 6 GLN HE22 H 7.375 0.020 1 62 6 6 GLN C C 173.900 0.3 1 63 6 6 GLN CA C 52.055 0.3 1 64 6 6 GLN CB C 31.853 0.3 1 65 6 6 GLN CG C 36.004 0.3 1 66 6 6 GLN N N 126.713 0.3 1 67 6 6 GLN NE2 N 111.834 0.3 1 68 8 8 HIS HA H 4.570 0.020 1 69 8 8 HIS HB2 H 3.250 0.020 2 70 8 8 HIS HB3 H 3.304 0.020 2 71 8 8 HIS HD2 H 7.500 0.020 1 72 8 8 HIS HE1 H 8.680 0.020 1 73 8 8 HIS C C 176.679 0.3 1 74 8 8 HIS CA C 58.562 0.3 1 75 8 8 HIS CB C 28.354 0.3 1 76 9 9 SER H H 7.889 0.020 1 77 9 9 SER HA H 5.362 0.020 1 78 9 9 SER HB2 H 4.811 0.020 2 79 9 9 SER HB3 H 3.865 0.020 2 80 9 9 SER C C 172.452 0.3 1 81 9 9 SER CA C 57.045 0.3 1 82 9 9 SER CB C 65.283 0.3 1 83 9 9 SER N N 110.723 0.3 1 84 10 10 VAL H H 8.582 0.020 1 85 10 10 VAL HA H 4.452 0.020 1 86 10 10 VAL HB H 1.863 0.020 1 87 10 10 VAL HG1 H 0.930 0.020 2 88 10 10 VAL HG2 H 0.842 0.020 2 89 10 10 VAL C C 173.474 0.3 1 90 10 10 VAL CA C 61.020 0.3 1 91 10 10 VAL CB C 36.045 0.3 1 92 10 10 VAL CG1 C 21.526 0.3 1 93 10 10 VAL CG2 C 21.300 0.3 1 94 10 10 VAL N N 120.425 0.3 1 95 11 11 SER H H 8.288 0.020 1 96 11 11 SER HA H 5.765 0.020 1 97 11 11 SER HB2 H 3.688 0.020 2 98 11 11 SER HB3 H 3.586 0.020 2 99 11 11 SER C C 173.118 0.3 1 100 11 11 SER CA C 56.068 0.3 1 101 11 11 SER CB C 65.611 0.3 1 102 11 11 SER N N 118.694 0.3 1 103 12 12 GLU H H 8.206 0.020 1 104 12 12 GLU HA H 4.571 0.020 1 105 12 12 GLU HB2 H 1.800 0.020 2 106 12 12 GLU HB3 H 1.590 0.020 2 107 12 12 GLU HG2 H 2.516 0.020 2 108 12 12 GLU HG3 H 2.437 0.020 2 109 12 12 GLU C C 174.200 0.3 1 110 12 12 GLU CA C 54.418 0.3 1 111 12 12 GLU CB C 35.019 0.3 1 112 12 12 GLU CG C 36.775 0.3 1 113 12 12 GLU N N 123.688 0.3 1 114 13 13 SER H H 9.665 0.020 1 115 13 13 SER HA H 4.840 0.020 1 116 13 13 SER HB2 H 3.943 0.020 2 117 13 13 SER HB3 H 3.599 0.020 2 118 13 13 SER C C 170.915 0.3 1 119 13 13 SER CA C 57.406 0.3 1 120 13 13 SER CB C 62.668 0.3 1 121 13 13 SER N N 119.292 0.3 1 122 14 14 PRO HA H 3.944 0.020 1 123 14 14 PRO HB2 H 2.201 0.020 2 124 14 14 PRO HB3 H 1.807 0.020 2 125 14 14 PRO C C 177.624 0.3 1 126 14 14 PRO CA C 63.248 0.3 1 127 14 14 PRO CB C 31.541 0.3 1 128 15 15 GLY H H 10.059 0.020 1 129 15 15 GLY HA2 H 4.323 0.020 2 130 15 15 GLY HA3 H 3.383 0.020 2 131 15 15 GLY C C 174.697 0.3 1 132 15 15 GLY CA C 44.696 0.3 1 133 15 15 GLY N N 111.980 0.3 1 134 16 16 LYS H H 7.183 0.020 1 135 16 16 LYS HA H 4.479 0.020 1 136 16 16 LYS HB2 H 1.908 0.020 2 137 16 16 LYS HB3 H 1.880 0.020 2 138 16 16 LYS HG2 H 1.216 0.020 2 139 16 16 LYS HG3 H 1.166 0.020 2 140 16 16 LYS HD2 H 1.605 0.020 2 141 16 16 LYS HD3 H 1.620 0.020 2 142 16 16 LYS HE2 H 2.990 0.020 1 143 16 16 LYS HE3 H 2.990 0.020 1 144 16 16 LYS C C 174.202 0.3 1 145 16 16 LYS CA C 54.733 0.3 1 146 16 16 LYS CB C 32.113 0.3 1 147 16 16 LYS CG C 24.880 0.3 1 148 16 16 LYS CD C 27.900 0.3 1 149 16 16 LYS CE C 42.200 0.3 1 150 16 16 LYS N N 121.029 0.3 1 151 17 17 THR H H 8.033 0.020 1 152 17 17 THR HA H 5.385 0.020 1 153 17 17 THR HB H 3.827 0.020 1 154 17 17 THR HG2 H 0.896 0.020 1 155 17 17 THR C C 173.800 0.3 1 156 17 17 THR CA C 61.165 0.3 1 157 17 17 THR CB C 70.342 0.3 1 158 17 17 THR CG2 C 21.500 0.3 1 159 17 17 THR N N 115.372 0.3 1 160 18 18 VAL H H 8.550 0.020 1 161 18 18 VAL HA H 4.564 0.020 1 162 18 18 VAL HB H 1.673 0.020 1 163 18 18 VAL HG1 H 0.721 0.020 2 164 18 18 VAL HG2 H 0.777 0.020 2 165 18 18 VAL C C 172.343 0.3 1 166 18 18 VAL CA C 58.811 0.3 1 167 18 18 VAL CB C 35.653 0.3 1 168 18 18 VAL CG1 C 21.162 0.3 1 169 18 18 VAL CG2 C 21.300 0.3 1 170 18 18 VAL N N 123.875 0.3 1 171 19 19 THR H H 8.099 0.020 1 172 19 19 THR HA H 5.125 0.020 1 173 19 19 THR HB H 3.633 0.020 1 174 19 19 THR HG2 H 0.930 0.020 1 175 19 19 THR C C 173.195 0.3 1 176 19 19 THR CA C 60.804 0.3 1 177 19 19 THR CB C 70.921 0.3 1 178 19 19 THR CG2 C 21.402 0.3 1 179 19 19 THR N N 119.624 0.3 1 180 20 20 ILE H H 9.172 0.020 1 181 20 20 ILE HA H 4.046 0.020 1 182 20 20 ILE HB H 1.460 0.020 1 183 20 20 ILE HG12 H 1.343 0.020 2 184 20 20 ILE HG13 H 0.760 0.020 2 185 20 20 ILE HG2 H 1.187 0.020 1 186 20 20 ILE HD1 H 0.378 0.020 1 187 20 20 ILE C C 174.100 0.3 1 188 20 20 ILE CA C 60.891 0.3 1 189 20 20 ILE CB C 40.500 0.3 1 190 20 20 ILE CG1 C 28.584 0.3 1 191 20 20 ILE CG2 C 18.362 0.3 1 192 20 20 ILE CD1 C 13.367 0.3 1 193 20 20 ILE N N 127.371 0.3 1 194 21 21 SER H H 7.542 0.020 1 195 21 21 SER HA H 5.430 0.020 1 196 21 21 SER HB2 H 3.875 0.020 2 197 21 21 SER HB3 H 3.825 0.020 2 198 21 21 SER C C 173.272 0.3 1 199 21 21 SER CA C 57.551 0.3 1 200 21 21 SER CB C 65.885 0.3 1 201 21 21 SER N N 119.951 0.3 1 202 22 22 CYS H H 8.597 0.020 1 203 22 22 CYS HA H 5.115 0.020 1 204 22 22 CYS HB2 H 3.569 0.020 2 205 22 22 CYS HB3 H 2.920 0.020 2 206 22 22 CYS C C 174.047 0.3 1 207 22 22 CYS CA C 55.383 0.3 1 208 22 22 CYS CB C 46.710 0.3 1 209 22 22 CYS N N 120.452 0.3 1 210 23 23 THR H H 9.276 0.020 1 211 23 23 THR HA H 4.584 0.020 1 212 23 23 THR HB H 3.963 0.020 1 213 23 23 THR HG2 H 1.246 0.020 1 214 23 23 THR C C 174.093 0.3 1 215 23 23 THR CA C 62.769 0.3 1 216 23 23 THR CB C 70.084 0.3 1 217 23 23 THR CG2 C 21.205 0.3 1 218 23 23 THR N N 122.873 0.3 1 219 24 24 ARG H H 8.457 0.020 1 220 24 24 ARG HA H 5.164 0.020 1 221 24 24 ARG HB2 H 1.689 0.020 2 222 24 24 ARG HB3 H 2.014 0.020 2 223 24 24 ARG C C 176.756 0.3 1 224 24 24 ARG CA C 55.455 0.3 1 225 24 24 ARG CB C 31.607 0.3 1 226 24 24 ARG N N 129.364 0.3 1 227 25 25 SER H H 9.148 0.020 1 228 25 25 SER HA H 4.742 0.020 1 229 25 25 SER HB2 H 3.853 0.020 2 230 25 25 SER HB3 H 3.823 0.020 2 231 25 25 SER C C 173.923 0.3 1 232 25 25 SER CA C 61.236 0.3 1 233 25 25 SER CB C 62.827 0.3 1 234 25 25 SER N N 123.892 0.3 1 235 26 26 SER H H 6.921 0.020 1 236 26 26 SER HA H 5.049 0.020 1 237 26 26 SER HB2 H 4.174 0.020 2 238 26 26 SER HB3 H 4.115 0.020 2 239 26 26 SER C C 173.900 0.3 1 240 26 26 SER CA C 57.334 0.3 1 241 26 26 SER CB C 62.537 0.3 1 242 26 26 SER N N 114.586 0.3 1 243 27 27 GLY HA2 H 4.004 0.020 2 244 27 27 GLY HA3 H 3.757 0.020 2 245 27 27 GLY C C 172.560 0.3 1 246 27 27 GLY CA C 44.108 0.3 1 247 28 28 SER H H 8.412 0.020 1 248 28 28 SER HA H 4.830 0.020 1 249 28 28 SER HB2 H 3.780 0.020 2 250 28 28 SER HB3 H 3.750 0.020 2 251 28 28 SER C C 177.391 0.3 1 252 28 28 SER CA C 56.683 0.3 1 253 28 28 SER CB C 63.116 0.3 1 254 28 28 SER N N 114.018 0.3 1 255 29 29 ILE H H 9.170 0.020 1 256 29 29 ILE HA H 3.855 0.020 1 257 29 29 ILE HB H 1.285 0.020 1 258 29 29 ILE HG12 H 1.344 0.020 2 259 29 29 ILE HG13 H 1.212 0.020 2 260 29 29 ILE HG2 H 0.863 0.020 1 261 29 29 ILE HD1 H 0.858 0.020 1 262 29 29 ILE C C 174.600 0.3 1 263 29 29 ILE CA C 61.000 0.3 1 264 29 29 ILE CB C 40.000 0.3 1 265 29 29 ILE CG1 C 28.800 0.3 1 266 29 29 ILE CG2 C 17.659 0.3 1 267 29 29 ILE CD1 C 14.690 0.3 1 268 29 29 ILE N N 129.641 0.3 1 269 30 30 ALA H H 7.446 0.020 1 270 30 30 ALA HA H 4.495 0.020 1 271 30 30 ALA HB H 1.206 0.020 1 272 30 30 ALA C C 177.794 0.3 1 273 30 30 ALA CA C 51.553 0.3 1 274 30 30 ALA CB C 18.291 0.3 1 275 30 30 ALA N N 120.527 0.3 1 276 31 31 SER H H 7.801 0.020 1 277 31 31 SER HA H 4.032 0.020 1 278 31 31 SER HB2 H 3.789 0.020 2 279 31 31 SER HB3 H 3.759 0.020 2 280 31 31 SER C C 173.458 0.3 1 281 31 31 SER CA C 60.370 0.3 1 282 31 31 SER CB C 63.694 0.3 1 283 31 31 SER N N 113.454 0.3 1 284 32 32 ASN H H 7.209 0.020 1 285 32 32 ASN HA H 4.708 0.020 1 286 32 32 ASN HB2 H 2.682 0.020 2 287 32 32 ASN HB3 H 2.447 0.020 2 288 32 32 ASN HD21 H 7.368 0.020 1 289 32 32 ASN C C 173.087 0.3 1 290 32 32 ASN CA C 52.564 0.3 1 291 32 32 ASN CB C 43.836 0.3 1 292 32 32 ASN N N 116.373 0.3 1 293 33 33 TYR H H 8.264 0.020 1 294 33 33 TYR HA H 5.027 0.020 1 295 33 33 TYR HB2 H 3.048 0.020 2 296 33 33 TYR HB3 H 2.969 0.020 2 297 33 33 TYR HD1 H 7.321 0.020 3 298 33 33 TYR HD2 H 7.272 0.020 3 299 33 33 TYR HE1 H 6.930 0.020 3 300 33 33 TYR HE2 H 6.882 0.020 3 301 33 33 TYR C C 178.400 0.3 1 302 33 33 TYR CA C 57.696 0.3 1 303 33 33 TYR CB C 41.291 0.3 1 304 33 33 TYR N N 117.600 0.3 1 305 34 34 VAL H H 9.484 0.020 1 306 34 34 VAL HA H 4.643 0.020 1 307 34 34 VAL HB H 2.035 0.020 1 308 34 34 VAL HG1 H 0.463 0.020 2 309 34 34 VAL HG2 H 0.881 0.020 2 310 34 34 VAL C C 174.093 0.3 1 311 34 34 VAL CA C 61.671 0.3 1 312 34 34 VAL CB C 33.400 0.3 1 313 34 34 VAL CG1 C 21.234 0.3 1 314 34 34 VAL CG2 C 21.339 0.3 1 315 34 34 VAL N N 126.332 0.3 1 316 35 35 GLN H H 8.676 0.020 1 317 35 35 GLN HA H 4.908 0.020 1 318 35 35 GLN HB2 H 1.965 0.020 2 319 35 35 GLN HB3 H 1.886 0.020 2 320 35 35 GLN HG2 H 2.494 0.020 2 321 35 35 GLN HG3 H 2.464 0.020 2 322 35 35 GLN C C 174.300 0.3 1 323 35 35 GLN CA C 53.061 0.3 1 324 35 35 GLN CB C 33.484 0.3 1 325 35 35 GLN CG C 36.500 0.3 1 326 35 35 GLN N N 125.494 0.3 1 327 36 36 TRP H H 9.104 0.020 1 328 36 36 TRP HA H 5.568 0.020 1 329 36 36 TRP HB2 H 2.979 0.020 2 330 36 36 TRP HB3 H 2.775 0.020 2 331 36 36 TRP HD1 H 6.654 0.020 1 332 36 36 TRP HE3 H 7.299 0.020 1 333 36 36 TRP HZ2 H 7.067 0.020 1 334 36 36 TRP HZ3 H 6.760 0.020 1 335 36 36 TRP HH2 H 6.890 0.020 1 336 36 36 TRP C C 174.202 0.3 1 337 36 36 TRP CA C 55.700 0.3 1 338 36 36 TRP CB C 33.300 0.3 1 339 36 36 TRP N N 116.954 0.3 1 340 37 37 TYR H H 9.621 0.020 1 341 37 37 TYR HA H 5.568 0.020 1 342 37 37 TYR HB2 H 2.796 0.020 2 343 37 37 TYR HB3 H 2.564 0.020 2 344 37 37 TYR HD1 H 6.732 0.020 3 345 37 37 TYR HD2 H 6.771 0.020 3 346 37 37 TYR HE1 H 6.850 0.020 1 347 37 37 TYR HE2 H 6.850 0.020 1 348 37 37 TYR C C 174.496 0.3 1 349 37 37 TYR CA C 55.889 0.3 1 350 37 37 TYR CB C 42.447 0.3 1 351 37 37 TYR N N 119.383 0.3 1 352 38 38 GLN H H 9.358 0.020 1 353 38 38 GLN HA H 4.400 0.020 1 354 38 38 GLN HB2 H 1.500 0.020 2 355 38 38 GLN HB3 H 1.470 0.020 2 356 38 38 GLN HG2 H 1.620 0.020 2 357 38 38 GLN HG3 H 1.590 0.020 2 358 38 38 GLN HE21 H 7.845 0.020 1 359 38 38 GLN HE22 H 7.635 0.020 1 360 38 38 GLN C C 174.062 0.3 1 361 38 38 GLN CA C 53.793 0.3 1 362 38 38 GLN CB C 34.352 0.3 1 363 38 38 GLN CG C 35.600 0.3 1 364 38 38 GLN N N 122.798 0.3 1 365 38 38 GLN NE2 N 112.623 0.3 1 366 39 39 GLN H H 9.482 0.020 1 367 39 39 GLN HA H 4.836 0.020 1 368 39 39 GLN HB2 H 1.959 0.020 2 369 39 39 GLN HB3 H 1.929 0.020 2 370 39 39 GLN HG2 H 2.339 0.020 2 371 39 39 GLN HG3 H 2.280 0.020 2 372 39 39 GLN HE21 H 7.610 0.020 1 373 39 39 GLN HE22 H 6.857 0.020 1 374 39 39 GLN C C 175.100 0.3 1 375 39 39 GLN CA C 54.401 0.3 1 376 39 39 GLN CB C 31.535 0.3 1 377 39 39 GLN CG C 33.600 0.3 1 378 39 39 GLN N N 128.353 0.3 1 379 39 39 GLN NE2 N 112.735 0.3 1 380 41 41 PRO HA H 4.362 0.020 1 381 41 41 PRO HB2 H 2.280 0.020 2 382 41 41 PRO HB3 H 1.838 0.020 2 383 41 41 PRO C C 178.700 0.3 1 384 41 41 PRO CA C 64.055 0.3 1 385 41 41 PRO CB C 31.156 0.3 1 386 42 42 GLY H H 8.833 0.020 1 387 42 42 GLY HA2 H 4.125 0.020 2 388 42 42 GLY HA3 H 3.778 0.020 2 389 42 42 GLY C C 174.200 0.3 1 390 42 42 GLY CA C 45.555 0.3 1 391 42 42 GLY N N 114.178 0.3 1 392 43 43 SER H H 8.004 0.020 1 393 43 43 SER HA H 5.020 0.020 1 394 43 43 SER HB2 H 3.816 0.020 2 395 43 43 SER HB3 H 3.733 0.020 2 396 43 43 SER C C 172.932 0.3 1 397 43 43 SER CA C 56.395 0.3 1 398 43 43 SER CB C 65.645 0.3 1 399 43 43 SER N N 115.076 0.3 1 400 45 45 PRO HA H 4.410 0.020 1 401 45 45 PRO HB2 H 2.280 0.020 2 402 45 45 PRO HB3 H 1.900 0.020 2 403 45 45 PRO C C 175.951 0.3 1 404 45 45 PRO CA C 62.465 0.3 1 405 45 45 PRO CB C 33.630 0.3 1 406 46 46 THR H H 9.167 0.020 1 407 46 46 THR HA H 4.787 0.020 1 408 46 46 THR HB H 4.193 0.020 1 409 46 46 THR HG2 H 1.210 0.020 1 410 46 46 THR C C 174.186 0.3 1 411 46 46 THR CA C 60.152 0.3 1 412 46 46 THR CB C 70.632 0.3 1 413 46 46 THR CG2 C 20.812 0.3 1 414 46 46 THR N N 117.145 0.3 1 415 47 47 THR H H 8.974 0.020 1 416 47 47 THR HA H 4.128 0.020 1 417 47 47 THR HB H 4.003 0.020 1 418 47 47 THR HG2 H 1.041 0.020 1 419 47 47 THR C C 174.651 0.3 1 420 47 47 THR CA C 64.634 0.3 1 421 47 47 THR CB C 68.443 0.3 1 422 47 47 THR CG2 C 22.306 0.3 1 423 47 47 THR N N 123.928 0.3 1 424 48 48 VAL H H 8.995 0.020 1 425 48 48 VAL HA H 4.483 0.020 1 426 48 48 VAL HB H 1.699 0.020 1 427 48 48 VAL HG1 H 0.520 0.020 2 428 48 48 VAL HG2 H 0.790 0.020 2 429 48 48 VAL C C 172.591 0.3 1 430 48 48 VAL CA C 61.592 0.3 1 431 48 48 VAL CB C 33.268 0.3 1 432 48 48 VAL CG1 C 22.483 0.3 1 433 48 48 VAL CG2 C 19.851 0.3 1 434 48 48 VAL N N 121.483 0.3 1 435 49 49 ILE H H 7.282 0.020 1 436 49 49 ILE HA H 5.138 0.020 1 437 49 49 ILE HB H 1.937 0.020 1 438 49 49 ILE HG12 H 1.320 0.020 2 439 49 49 ILE HG13 H 1.006 0.020 2 440 49 49 ILE HG2 H 0.768 0.020 1 441 49 49 ILE HD1 H 0.575 0.020 1 442 49 49 ILE C C 174.511 0.3 1 443 49 49 ILE CA C 55.962 0.3 1 444 49 49 ILE CB C 41.300 0.3 1 445 49 49 ILE CG1 C 27.400 0.3 1 446 49 49 ILE CG2 C 17.573 0.3 1 447 49 49 ILE CD1 C 9.094 0.3 1 448 49 49 ILE N N 116.532 0.3 1 449 50 50 TYR H H 9.386 0.020 1 450 50 50 TYR HA H 5.134 0.020 1 451 50 50 TYR HB2 H 3.045 0.020 2 452 50 50 TYR HB3 H 2.780 0.020 2 453 50 50 TYR HD1 H 6.767 0.020 3 454 50 50 TYR HD2 H 6.587 0.020 3 455 50 50 TYR HE1 H 6.304 0.020 3 456 50 50 TYR HE2 H 6.400 0.020 3 457 50 50 TYR C C 172.600 0.3 1 458 50 50 TYR CA C 54.589 0.3 1 459 50 50 TYR CB C 41.200 0.3 1 460 50 50 TYR N N 122.768 0.3 1 461 51 51 GLU H H 9.167 0.020 1 462 51 51 GLU HA H 3.044 0.020 1 463 51 51 GLU HB2 H 1.590 0.020 2 464 51 51 GLU HB3 H 1.450 0.020 2 465 51 51 GLU HG2 H 1.862 0.020 2 466 51 51 GLU HG3 H 1.762 0.020 2 467 51 51 GLU C C 176.600 0.3 1 468 51 51 GLU CA C 57.190 0.3 1 469 51 51 GLU CB C 26.837 0.3 1 470 51 51 GLU CG C 35.789 0.3 1 471 51 51 GLU N N 115.947 0.3 1 472 52 52 ASP H H 8.940 0.020 1 473 52 52 ASP HA H 4.168 0.020 1 474 52 52 ASP HB2 H 2.431 0.020 2 475 52 52 ASP HB3 H 2.386 0.020 2 476 52 52 ASP C C 178.057 0.3 1 477 52 52 ASP CA C 59.575 0.3 1 478 52 52 ASP CB C 40.279 0.3 1 479 52 52 ASP N N 113.712 0.3 1 480 53 53 ASN H H 8.737 0.020 1 481 53 53 ASN HA H 4.463 0.020 1 482 53 53 ASN HB2 H 3.188 0.020 2 483 53 53 ASN HB3 H 2.589 0.020 2 484 53 53 ASN HD21 H 7.530 0.020 1 485 53 53 ASN HD22 H 6.828 0.020 1 486 53 53 ASN C C 176.000 0.3 1 487 53 53 ASN CA C 52.710 0.3 1 488 53 53 ASN CB C 39.556 0.3 1 489 53 53 ASN N N 115.088 0.3 1 490 53 53 ASN ND2 N 110.832 0.3 1 491 54 54 GLN H H 8.636 0.020 1 492 54 54 GLN HA H 4.400 0.020 1 493 54 54 GLN HB2 H 1.950 0.020 2 494 54 54 GLN HB3 H 1.321 0.020 2 495 54 54 GLN HG2 H 2.278 0.020 2 496 54 54 GLN HG3 H 2.042 0.020 2 497 54 54 GLN HE21 H 7.456 0.020 1 498 54 54 GLN HE22 H 6.788 0.020 1 499 54 54 GLN C C 174.100 0.3 1 500 54 54 GLN CA C 54.299 0.3 1 501 54 54 GLN CB C 28.499 0.3 1 502 54 54 GLN CG C 33.500 0.3 1 503 54 54 GLN N N 121.080 0.3 1 504 54 54 GLN NE2 N 115.062 0.3 1 505 55 55 ARG H H 8.539 0.020 1 506 55 55 ARG HA H 5.150 0.020 1 507 55 55 ARG HB2 H 1.810 0.020 2 508 55 55 ARG HB3 H 1.610 0.020 2 509 55 55 ARG HG2 H 1.800 0.020 2 510 55 55 ARG HG3 H 1.610 0.020 2 511 55 55 ARG HD2 H 3.650 0.020 2 512 55 55 ARG HD3 H 3.120 0.020 2 513 55 55 ARG HH22 H 7.130 0.020 1 514 55 55 ARG HH12 H 6.680 0.020 1 515 55 55 ARG C C 175.600 0.3 1 516 55 55 ARG CA C 52.565 0.3 1 517 55 55 ARG CB C 32.980 0.3 1 518 55 55 ARG CG C 28.075 0.3 1 519 55 55 ARG CD C 43.700 0.3 1 520 55 55 ARG N N 122.285 0.3 1 521 56 56 PRO HA H 4.370 0.020 1 522 56 56 PRO HB2 H 2.360 0.020 2 523 56 56 PRO HB3 H 1.840 0.020 2 524 56 56 PRO HD2 H 3.750 0.020 1 525 56 56 PRO C C 176.200 0.3 1 526 56 56 PRO CA C 62.405 0.3 1 527 56 56 PRO CB C 32.500 0.3 1 528 57 57 SER H H 8.554 0.020 1 529 57 57 SER HA H 4.250 0.020 1 530 57 57 SER HB2 H 3.881 0.020 2 531 57 57 SER HB3 H 3.880 0.020 2 532 57 57 SER C C 176.200 0.3 1 533 57 57 SER CA C 59.935 0.3 1 534 57 57 SER CB C 63.000 0.3 1 535 57 57 SER N N 116.392 0.3 1 536 58 58 GLY HA2 H 4.188 0.020 2 537 58 58 GLY HA3 H 3.698 0.020 2 538 58 58 GLY C C 174.186 0.3 1 539 58 58 GLY CA C 44.977 0.3 1 540 59 59 VAL H H 7.472 0.020 1 541 59 59 VAL HA H 4.373 0.020 1 542 59 59 VAL HB H 2.099 0.020 1 543 59 59 VAL HG1 H 0.964 0.020 2 544 59 59 VAL HG2 H 1.067 0.020 2 545 59 59 VAL C C 174.600 0.3 1 546 59 59 VAL CA C 59.801 0.3 1 547 59 59 VAL CB C 32.980 0.3 1 548 59 59 VAL CG1 C 22.697 0.3 1 549 59 59 VAL CG2 C 19.087 0.3 1 550 59 59 VAL N N 124.280 0.3 1 551 60 60 PRO HA H 4.530 0.020 1 552 60 60 PRO HB2 H 2.640 0.020 2 553 60 60 PRO HB3 H 2.050 0.020 2 554 60 60 PRO C C 176.500 0.3 1 555 60 60 PRO CA C 63.044 0.3 1 556 60 60 PRO CB C 33.131 0.3 1 557 61 61 ASP H H 8.498 0.020 1 558 61 61 ASP HA H 4.111 0.020 1 559 61 61 ASP HB2 H 2.911 0.020 2 560 61 61 ASP HB3 H 2.590 0.020 2 561 61 61 ASP C C 175.600 0.3 1 562 61 61 ASP CA C 55.239 0.3 1 563 61 61 ASP CB C 39.267 0.3 1 564 61 61 ASP N N 119.322 0.3 1 565 62 62 ARG H H 6.675 0.020 1 566 62 62 ARG HA H 4.090 0.020 1 567 62 62 ARG C C 175.626 0.3 1 568 62 62 ARG CA C 56.829 0.3 1 569 62 62 ARG CB C 29.222 0.3 1 570 62 62 ARG N N 114.708 0.3 1 571 63 63 PHE H H 7.670 0.020 1 572 63 63 PHE HA H 4.797 0.020 1 573 63 63 PHE HB2 H 3.010 0.020 2 574 63 63 PHE HB3 H 2.353 0.020 2 575 63 63 PHE HD1 H 7.120 0.020 3 576 63 63 PHE HD2 H 7.064 0.020 3 577 63 63 PHE HE1 H 7.260 0.020 3 578 63 63 PHE HE2 H 7.248 0.020 3 579 63 63 PHE HZ H 7.380 0.020 1 580 63 63 PHE C C 174.589 0.3 1 581 63 63 PHE CA C 57.856 0.3 1 582 63 63 PHE CB C 40.320 0.3 1 583 63 63 PHE N N 119.970 0.3 1 584 64 64 SER H H 8.862 0.020 1 585 64 64 SER HA H 4.784 0.020 1 586 64 64 SER HB2 H 3.762 0.020 2 587 64 64 SER HB3 H 3.652 0.020 2 588 64 64 SER C C 172.374 0.3 1 589 64 64 SER CA C 56.900 0.3 1 590 64 64 SER CB C 65.284 0.3 1 591 64 64 SER N N 114.719 0.3 1 592 65 65 GLY H H 8.796 0.020 1 593 65 65 GLY HA2 H 5.403 0.020 2 594 65 65 GLY HA3 H 3.688 0.020 2 595 65 65 GLY C C 172.498 0.3 1 596 65 65 GLY CA C 43.459 0.3 1 597 65 65 GLY N N 110.076 0.3 1 598 66 66 SER H H 8.661 0.020 1 599 66 66 SER HA H 4.778 0.020 1 600 66 66 SER HB2 H 3.744 0.020 2 601 66 66 SER HB3 H 3.714 0.020 2 602 66 66 SER C C 173.149 0.3 1 603 66 66 SER CA C 56.901 0.3 1 604 66 66 SER CB C 65.718 0.3 1 605 66 66 SER N N 113.017 0.3 1 606 67 67 ILE H H 8.501 0.020 1 607 67 67 ILE HA H 4.785 0.020 1 608 67 67 ILE HB H 1.970 0.020 1 609 67 67 ILE HG12 H 1.540 0.020 2 610 67 67 ILE HG13 H 1.339 0.020 2 611 67 67 ILE HG2 H 0.856 0.020 1 612 67 67 ILE HD1 H 0.921 0.020 1 613 67 67 ILE C C 174.372 0.3 1 614 67 67 ILE CA C 59.600 0.3 1 615 67 67 ILE CB C 40.400 0.3 1 616 67 67 ILE CG1 C 26.900 0.3 1 617 67 67 ILE CG2 C 16.595 0.3 1 618 67 67 ILE CD1 C 10.928 0.3 1 619 67 67 ILE N N 121.376 0.3 1 620 68 68 ASP H H 9.123 0.020 1 621 68 68 ASP HA H 5.059 0.020 1 622 68 68 ASP HB2 H 2.893 0.020 2 623 68 68 ASP HB3 H 2.454 0.020 2 624 68 68 ASP C C 176.060 0.3 1 625 68 68 ASP CA C 52.131 0.3 1 626 68 68 ASP CB C 42.014 0.3 1 627 68 68 ASP N N 125.956 0.3 1 628 70 70 SER HA H 4.333 0.020 1 629 70 70 SER HB2 H 4.060 0.020 2 630 70 70 SER HB3 H 4.030 0.020 2 631 70 70 SER C C 175.100 0.3 1 632 70 70 SER CA C 61.158 0.3 1 633 70 70 SER CB C 62.900 0.3 1 634 71 71 SER H H 7.369 0.020 1 635 71 71 SER HA H 4.613 0.020 1 636 71 71 SER HB2 H 4.039 0.020 2 637 71 71 SER HB3 H 3.730 0.020 2 638 71 71 SER C C 174.573 0.3 1 639 71 71 SER CA C 57.479 0.3 1 640 71 71 SER CB C 63.694 0.3 1 641 71 71 SER N N 113.903 0.3 1 642 72 72 ASN H H 8.071 0.020 1 643 72 72 ASN HA H 4.534 0.020 1 644 72 72 ASN HB2 H 3.683 0.020 2 645 72 72 ASN HB3 H 2.510 0.020 2 646 72 72 ASN C C 173.226 0.3 1 647 72 72 ASN CA C 53.649 0.3 1 648 72 72 ASN CB C 39.340 0.3 1 649 72 72 ASN N N 124.613 0.3 1 650 73 73 SER H H 8.116 0.020 1 651 73 73 SER HA H 5.592 0.020 1 652 73 73 SER HB2 H 3.709 0.020 2 653 73 73 SER HB3 H 3.616 0.020 2 654 73 73 SER C C 171.724 0.3 1 655 73 73 SER CA C 56.177 0.3 1 656 73 73 SER CB C 68.031 0.3 1 657 73 73 SER N N 108.967 0.3 1 658 74 74 ALA H H 9.231 0.020 1 659 74 74 ALA HA H 5.376 0.020 1 660 74 74 ALA HB H 1.690 0.020 1 661 74 74 ALA C C 176.571 0.3 1 662 74 74 ALA CA C 49.714 0.3 1 663 74 74 ALA CB C 23.585 0.3 1 664 74 74 ALA N N 125.224 0.3 1 665 75 75 SER H H 8.909 0.020 1 666 75 75 SER HA H 5.696 0.020 1 667 75 75 SER HB2 H 3.454 0.020 2 668 75 75 SER HB3 H 3.394 0.020 2 669 75 75 SER C C 171.569 0.3 1 670 75 75 SER CA C 57.624 0.3 1 671 75 75 SER CB C 66.368 0.3 1 672 75 75 SER N N 114.085 0.3 1 673 76 76 LEU H H 8.322 0.020 1 674 76 76 LEU HA H 4.388 0.020 1 675 76 76 LEU HB2 H 0.310 0.020 2 676 76 76 LEU HB3 H 0.256 0.020 2 677 76 76 LEU HG H 0.845 0.020 1 678 76 76 LEU HD1 H 0.207 0.020 2 679 76 76 LEU HD2 H -1.520 0.020 2 680 76 76 LEU C C 174.700 0.3 1 681 76 76 LEU CA C 52.500 0.3 1 682 76 76 LEU CB C 41.394 0.3 1 683 76 76 LEU CG C 26.800 0.3 1 684 76 76 LEU CD1 C 27.300 0.3 1 685 76 76 LEU CD2 C 23.600 0.3 1 686 76 76 LEU N N 127.649 0.3 1 687 77 77 THR H H 9.015 0.020 1 688 77 77 THR HA H 4.954 0.020 1 689 77 77 THR HB H 3.574 0.020 1 690 77 77 THR HG2 H 0.811 0.020 1 691 77 77 THR C C 173.000 0.3 1 692 77 77 THR CA C 61.165 0.3 1 693 77 77 THR CB C 69.910 0.3 1 694 77 77 THR CG2 C 21.300 0.3 1 695 77 77 THR N N 124.468 0.3 1 696 78 78 ILE H H 8.674 0.020 1 697 78 78 ILE HA H 4.240 0.020 1 698 78 78 ILE HB H 1.241 0.020 1 699 78 78 ILE HG12 H 0.819 0.020 2 700 78 78 ILE HG13 H 0.789 0.020 2 701 78 78 ILE HG2 H -0.029 0.020 1 702 78 78 ILE HD1 H 0.124 0.020 1 703 78 78 ILE C C 174.697 0.3 1 704 78 78 ILE CA C 60.300 0.3 1 705 78 78 ILE CB C 39.300 0.3 1 706 78 78 ILE CG1 C 26.000 0.3 1 707 78 78 ILE CG2 C 17.066 0.3 1 708 78 78 ILE CD1 C 13.610 0.3 1 709 78 78 ILE N N 127.006 0.3 1 710 79 79 SER H H 8.495 0.020 1 711 79 79 SER HA H 4.800 0.020 1 712 79 79 SER HB2 H 3.700 0.020 2 713 79 79 SER HB3 H 3.613 0.020 2 714 79 79 SER C C 173.800 0.3 1 715 79 79 SER CA C 56.540 0.3 1 716 79 79 SER CB C 64.273 0.3 1 717 79 79 SER N N 121.450 0.3 1 718 80 80 GLY H H 7.728 0.020 1 719 80 80 GLY HA2 H 3.585 0.020 2 720 80 80 GLY HA3 H 3.333 0.020 2 721 80 80 GLY C C 174.356 0.3 1 722 80 80 GLY CA C 47.144 0.3 1 723 80 80 GLY N N 110.237 0.3 1 724 81 81 LEU H H 7.954 0.020 1 725 81 81 LEU HA H 3.667 0.020 1 726 81 81 LEU HB2 H 1.425 0.020 2 727 81 81 LEU HB3 H 1.420 0.020 2 728 81 81 LEU HG H 1.394 0.020 1 729 81 81 LEU HD1 H 0.663 0.020 2 730 81 81 LEU HD2 H 0.728 0.020 2 731 81 81 LEU C C 174.248 0.3 1 732 81 81 LEU CA C 56.600 0.3 1 733 81 81 LEU CB C 43.827 0.3 1 734 81 81 LEU CG C 26.700 0.3 1 735 81 81 LEU CD1 C 26.500 0.3 1 736 81 81 LEU CD2 C 25.800 0.3 1 737 81 81 LEU N N 117.160 0.3 1 738 82 82 LYS H H 9.026 0.020 1 739 82 82 LYS HA H 4.839 0.020 1 740 82 82 LYS HB2 H 2.143 0.020 2 741 82 82 LYS HB3 H 1.540 0.020 2 742 82 82 LYS HG2 H 1.617 0.020 2 743 82 82 LYS HG3 H 1.366 0.020 2 744 82 82 LYS HD2 H 1.670 0.020 2 745 82 82 LYS HD3 H 1.640 0.020 2 746 82 82 LYS HE2 H 2.893 0.020 2 747 82 82 LYS HE3 H 3.010 0.020 2 748 82 82 LYS C C 177.252 0.3 1 749 82 82 LYS CA C 53.649 0.3 1 750 82 82 LYS CB C 36.087 0.3 1 751 82 82 LYS CG C 24.477 0.3 1 752 82 82 LYS CD C 29.200 0.3 1 753 82 82 LYS CE C 42.400 0.3 1 754 82 82 LYS N N 125.252 0.3 1 755 83 83 THR H H 8.806 0.020 1 756 83 83 THR HA H 4.159 0.020 1 757 83 83 THR HB H 3.797 0.020 1 758 83 83 THR HG2 H 1.298 0.020 1 759 83 83 THR C C 177.237 0.3 1 760 83 83 THR CA C 67.823 0.3 1 761 83 83 THR CB C 66.442 0.3 1 762 83 83 THR CG2 C 21.808 0.3 1 763 83 83 THR N N 116.297 0.3 1 764 84 84 GLU H H 8.798 0.020 1 765 84 84 GLU HA H 4.305 0.020 1 766 84 84 GLU HB2 H 2.140 0.020 2 767 84 84 GLU HB3 H 2.060 0.020 2 768 84 84 GLU HG2 H 2.177 0.020 2 769 84 84 GLU HG3 H 2.170 0.020 2 770 84 84 GLU C C 175.394 0.3 1 771 84 84 GLU CA C 57.985 0.3 1 772 84 84 GLU CB C 28.427 0.3 1 773 84 84 GLU CG C 35.711 0.3 1 774 84 84 GLU N N 118.205 0.3 1 775 85 85 ASP H H 8.101 0.020 1 776 85 85 ASP HA H 4.568 0.020 1 777 85 85 ASP HB2 H 2.900 0.020 2 778 85 85 ASP HB3 H 2.630 0.020 2 779 85 85 ASP C C 177.407 0.3 1 780 85 85 ASP CA C 54.509 0.3 1 781 85 85 ASP CB C 40.430 0.3 1 782 85 85 ASP N N 119.742 0.3 1 783 86 86 GLU H H 7.518 0.020 1 784 86 86 GLU HA H 4.120 0.020 1 785 86 86 GLU HB2 H 2.226 0.020 2 786 86 86 GLU HB3 H 2.132 0.020 2 787 86 86 GLU HG2 H 3.100 0.020 2 788 86 86 GLU HG3 H 2.159 0.020 2 789 86 86 GLU C C 174.914 0.3 1 790 86 86 GLU CA C 58.852 0.3 1 791 86 86 GLU CB C 29.655 0.3 1 792 86 86 GLU CG C 36.376 0.3 1 793 86 86 GLU N N 121.665 0.3 1 794 87 87 ALA H H 8.077 0.020 1 795 87 87 ALA HA H 4.362 0.020 1 796 87 87 ALA HB H 1.037 0.020 1 797 87 87 ALA C C 174.511 0.3 1 798 87 87 ALA CA C 51.553 0.3 1 799 87 87 ALA CB C 19.833 0.3 1 800 87 87 ALA N N 126.586 0.3 1 801 88 88 ASP H H 7.623 0.020 1 802 88 88 ASP HA H 5.727 0.020 1 803 88 88 ASP HB2 H 2.530 0.020 2 804 88 88 ASP HB3 H 2.084 0.020 2 805 88 88 ASP C C 175.300 0.3 1 806 88 88 ASP CA C 53.504 0.3 1 807 88 88 ASP CB C 43.025 0.3 1 808 88 88 ASP N N 117.376 0.3 1 809 89 89 TYR H H 8.974 0.020 1 810 89 89 TYR HA H 5.730 0.020 1 811 89 89 TYR HB2 H 2.870 0.020 2 812 89 89 TYR HB3 H 2.730 0.020 2 813 89 89 TYR HD1 H 6.980 0.020 1 814 89 89 TYR HD2 H 6.980 0.020 1 815 89 89 TYR HE1 H 6.880 0.020 1 816 89 89 TYR HE2 H 6.880 0.020 1 817 89 89 TYR C C 176.697 0.3 1 818 89 89 TYR CA C 56.323 0.3 1 819 89 89 TYR CB C 42.561 0.3 1 820 89 89 TYR N N 117.753 0.3 1 821 90 90 TYR H H 9.305 0.020 1 822 90 90 TYR HA H 5.246 0.020 1 823 90 90 TYR HB2 H 3.070 0.020 2 824 90 90 TYR HB3 H 2.720 0.020 2 825 90 90 TYR HD1 H 6.873 0.020 3 826 90 90 TYR HD2 H 6.873 0.020 3 827 90 90 TYR HE1 H 6.670 0.020 1 828 90 90 TYR HE2 H 6.670 0.020 1 829 90 90 TYR C C 175.208 0.3 1 830 90 90 TYR CA C 57.300 0.3 1 831 90 90 TYR CB C 42.881 0.3 1 832 90 90 TYR N N 120.755 0.3 1 833 91 91 CYS H H 7.739 0.020 1 834 91 91 CYS HA H 5.000 0.020 1 835 91 91 CYS C C 173.551 0.3 1 836 91 91 CYS CA C 53.288 0.3 1 837 91 91 CYS CB C 44.837 0.3 1 838 91 91 CYS N N 117.771 0.3 1 839 92 92 GLN H H 8.410 0.020 1 840 92 92 GLN HA H 4.814 0.020 1 841 92 92 GLN HB2 H 1.310 0.020 2 842 92 92 GLN HB3 H 1.280 0.020 2 843 92 92 GLN HG2 H 1.630 0.020 2 844 92 92 GLN HG3 H 1.650 0.020 2 845 92 92 GLN C C 173.800 0.3 1 846 92 92 GLN CA C 54.500 0.3 1 847 92 92 GLN CB C 32.200 0.3 1 848 92 92 GLN CG C 32.400 0.3 1 849 92 92 GLN N N 121.161 0.3 1 850 93 93 SER H H 8.819 0.020 1 851 93 93 SER HA H 4.327 0.020 1 852 93 93 SER HB2 H 3.473 0.020 2 853 93 93 SER HB3 H 3.361 0.020 2 854 93 93 SER C C 173.800 0.3 1 855 93 93 SER CA C 55.255 0.3 1 856 93 93 SER CB C 64.923 0.3 1 857 93 93 SER N N 119.790 0.3 1 858 94 94 TYR HA H 5.660 0.020 1 859 94 94 TYR HB2 H 2.891 0.020 2 860 94 94 TYR HB3 H 2.343 0.020 2 861 94 94 TYR HD1 H 6.833 0.020 1 862 94 94 TYR HD2 H 6.833 0.020 1 863 94 94 TYR HE1 H 6.910 0.020 1 864 94 94 TYR HE2 H 6.910 0.020 1 865 94 94 TYR C C 173.907 0.3 1 866 94 94 TYR CA C 55.673 0.3 1 867 94 94 TYR CB C 43.242 0.3 1 868 95 95 ASP H H 8.408 0.020 1 869 95 95 ASP HA H 4.553 0.020 1 870 95 95 ASP HB2 H 3.457 0.020 2 871 95 95 ASP HB3 H 2.709 0.020 2 872 95 95 ASP C C 178.785 0.3 1 873 95 95 ASP CA C 51.625 0.3 1 874 95 95 ASP CB C 41.869 0.3 1 875 95 95 ASP N N 118.148 0.3 1 876 96 96 SER HA H 4.208 0.020 1 877 96 96 SER HB2 H 3.910 0.020 2 878 96 96 SER HB3 H 3.880 0.020 2 879 96 96 SER C C 175.400 0.3 1 880 96 96 SER CA C 60.297 0.3 1 881 96 96 SER CB C 62.393 0.3 1 882 97 97 SER H H 8.204 0.020 1 883 97 97 SER HA H 4.541 0.020 1 884 97 97 SER HB2 H 3.720 0.020 2 885 97 97 SER HB3 H 3.540 0.020 2 886 97 97 SER C C 172.932 0.3 1 887 97 97 SER CA C 57.624 0.3 1 888 97 97 SER CB C 62.560 0.3 1 889 97 97 SER N N 118.409 0.3 1 890 98 98 ASN H H 8.350 0.020 1 891 98 98 ASN HA H 4.266 0.020 1 892 98 98 ASN HB2 H 3.023 0.020 2 893 98 98 ASN HB3 H 2.686 0.020 2 894 98 98 ASN HD21 H 7.281 0.020 1 895 98 98 ASN HD22 H 6.576 0.020 1 896 98 98 ASN C C 173.938 0.3 1 897 98 98 ASN CA C 54.425 0.3 1 898 98 98 ASN CB C 37.533 0.3 1 899 98 98 ASN N N 115.462 0.3 1 900 98 98 ASN ND2 N 112.221 0.3 1 901 99 99 HIS H H 8.448 0.020 1 902 99 99 HIS HA H 5.040 0.020 1 903 99 99 HIS HB2 H 3.350 0.020 2 904 99 99 HIS HB3 H 3.150 0.020 2 905 99 99 HIS HD2 H 7.230 0.020 1 906 99 99 HIS HE1 H 8.560 0.020 1 907 99 99 HIS C C 175.100 0.3 1 908 99 99 HIS CA C 54.600 0.3 1 909 99 99 HIS CB C 28.700 0.3 1 910 99 99 HIS N N 117.924 0.3 1 911 100 100 VAL HA H 3.692 0.020 1 912 100 100 VAL HB H 1.950 0.020 1 913 100 100 VAL HG1 H 0.971 0.020 2 914 100 100 VAL HG2 H 0.605 0.020 2 915 100 100 VAL C C 173.425 0.3 1 916 100 100 VAL CA C 61.165 0.3 1 917 100 100 VAL CB C 31.823 0.3 1 918 100 100 VAL CG1 C 22.613 0.3 1 919 100 100 VAL CG2 C 21.696 0.3 1 920 101 101 VAL H H 7.979 0.020 1 921 101 101 VAL HA H 4.126 0.020 1 922 101 101 VAL HB H 1.615 0.020 1 923 101 101 VAL HG1 H 0.565 0.020 2 924 101 101 VAL HG2 H 1.203 0.020 2 925 101 101 VAL C C 173.800 0.3 1 926 101 101 VAL CA C 60.128 0.3 1 927 101 101 VAL CB C 35.076 0.3 1 928 101 101 VAL CG1 C 21.500 0.3 1 929 101 101 VAL CG2 C 21.174 0.3 1 930 101 101 VAL N N 127.789 0.3 1 931 102 102 PHE HA H 4.888 0.020 1 932 102 102 PHE HB2 H 3.426 0.020 2 933 102 102 PHE HB3 H 2.913 0.020 2 934 102 102 PHE C C 174.500 0.3 1 935 103 103 GLY H H 9.104 0.020 1 936 103 103 GLY HA2 H 4.316 0.020 2 937 103 103 GLY HA3 H 4.207 0.020 2 938 103 103 GLY C C 174.516 0.3 1 939 103 103 GLY CA C 44.832 0.3 1 940 103 103 GLY N N 109.758 0.3 1 941 105 105 GLY H H 7.023 0.020 1 942 105 105 GLY HA2 H 3.886 0.020 2 943 105 105 GLY HA3 H 3.127 0.020 2 944 105 105 GLY C C 172.226 0.3 1 945 105 105 GLY CA C 45.555 0.3 1 946 105 105 GLY N N 105.775 0.3 1 947 106 106 THR H H 8.148 0.020 1 948 106 106 THR HA H 4.730 0.020 1 949 106 106 THR HB H 3.645 0.020 1 950 106 106 THR HG2 H 1.008 0.020 1 951 106 106 THR C C 173.600 0.3 1 952 106 106 THR CA C 60.804 0.3 1 953 106 106 THR CB C 72.945 0.3 1 954 106 106 THR CG2 C 22.553 0.3 1 955 106 106 THR N N 119.104 0.3 1 956 107 107 LYS H H 8.236 0.020 1 957 107 107 LYS HA H 4.779 0.020 1 958 107 107 LYS HB2 H 1.773 0.020 2 959 107 107 LYS HB3 H 1.743 0.020 2 960 107 107 LYS HG2 H 1.320 0.020 2 961 107 107 LYS HG3 H 1.290 0.020 2 962 107 107 LYS HD2 H 1.690 0.020 2 963 107 107 LYS HD3 H 1.660 0.020 2 964 107 107 LYS HE2 H 2.970 0.020 1 965 107 107 LYS HE3 H 2.970 0.020 1 966 107 107 LYS C C 174.777 0.3 1 967 107 107 LYS CA C 55.962 0.3 1 968 107 107 LYS CB C 32.200 0.3 1 969 107 107 LYS CG C 24.100 0.3 1 970 107 107 LYS CD C 28.400 0.3 1 971 107 107 LYS CE C 41.800 0.3 1 972 107 107 LYS N N 128.712 0.3 1 973 108 108 LEU H H 8.894 0.020 1 974 108 108 LEU HA H 5.372 0.020 1 975 108 108 LEU HB2 H 2.446 0.020 2 976 108 108 LEU HB3 H 1.256 0.020 2 977 108 108 LEU HG H 1.410 0.020 1 978 108 108 LEU HD1 H 0.760 0.020 2 979 108 108 LEU HD2 H 0.729 0.020 2 980 108 108 LEU C C 175.301 0.3 1 981 108 108 LEU CA C 54.100 0.3 1 982 108 108 LEU CB C 44.300 0.3 1 983 108 108 LEU CG C 28.500 0.3 1 984 108 108 LEU CD1 C 26.200 0.3 1 985 108 108 LEU CD2 C 25.400 0.3 1 986 108 108 LEU N N 133.744 0.3 1 987 109 109 THR H H 8.634 0.020 1 988 109 109 THR HA H 4.527 0.020 1 989 109 109 THR HB H 3.969 0.020 1 990 109 109 THR HG2 H 1.125 0.020 1 991 109 109 THR C C 172.500 0.3 1 992 109 109 THR CA C 61.021 0.3 1 993 109 109 THR CB C 70.705 0.3 1 994 109 109 THR CG2 C 21.538 0.3 1 995 109 109 THR N N 122.592 0.3 1 996 110 110 VAL H H 8.831 0.020 1 997 110 110 VAL HA H 4.846 0.020 1 998 110 110 VAL HB H 2.010 0.020 1 999 110 110 VAL HG1 H 0.768 0.020 2 1000 110 110 VAL HG2 H 0.820 0.020 2 1001 110 110 VAL C C 175.487 0.3 1 1002 110 110 VAL CA C 60.731 0.3 1 1003 110 110 VAL CB C 31.824 0.3 1 1004 110 110 VAL CG1 C 21.200 0.3 1 1005 110 110 VAL CG2 C 21.000 0.3 1 1006 110 110 VAL N N 126.117 0.3 1 1007 111 111 LEU H H 8.120 0.020 1 1008 111 111 LEU HA H 4.022 0.020 1 1009 111 111 LEU HB2 H 1.510 0.020 2 1010 111 111 LEU HB3 H 1.380 0.020 2 1011 111 111 LEU HG H 1.328 0.020 1 1012 111 111 LEU HD1 H 0.769 0.020 2 1013 111 111 LEU HD2 H 0.776 0.020 2 1014 111 111 LEU C C 181.400 0.3 1 1015 111 111 LEU CA C 56.900 0.3 1 1016 111 111 LEU CB C 43.900 0.3 1 1017 111 111 LEU CG C 27.300 0.3 1 1018 111 111 LEU CD1 C 24.697 0.3 1 1019 111 111 LEU CD2 C 22.900 0.3 1 1020 111 111 LEU N N 134.126 0.3 1 stop_ save_