data_18837 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H Resonance Assignments and Secondary Structure Determination of a Variable Heavy Chain Antibody ; _BMRB_accession_number 18837 _BMRB_flat_file_name bmr18837.str _Entry_type original _Submission_date 2012-11-13 _Accession_date 2012-11-13 _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 Prosser Christine E. . 2 Waters Lorna C. . 3 Muskett Frederick W. . 4 Veverka Vaclav . . 5 Addis Philip W. . 6 Griffin Laura M. . 7 Baker Terry S. . 8 Lawson Alastair 'D G' . 9 Wernery Ulrich . . 10 Kinne Jorg . . 11 Henry Alistair J. . 12 Taylor Richard J. . 13 Carr Mark D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 422 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-28 original author . stop_ _Original_release_date 2013-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(15)N, (13)C and (1)H resonance assignments and secondary structure determination of a variable heavy domain of a heavy chain antibody' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23359223 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prosser Christine E. . 2 Waters Lorna C. . 3 Muskett Frederick W. . 4 Veverka Vaclav . . 5 Addis Philip W. . 6 Griffin Laura M. . 7 Baker Alastair S. . 8 Lawson Alastair 'D G' . 9 Wernery Ulrich . . 10 Kinne Jorg . . 11 Henry Alistair J. . 12 Taylor Richard J. . 13 Carr Mark D. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 'VHH 18' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VHH 18' $VHH_18 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_VHH_18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VHH_18 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MHHHHHHENLYFQGEVQLVE SGGGSVQAGGSLRLSCAASG LRISECTTGWYRQAPGKERE LVSKFSNLGTTWYTGSVKGR FTISQDSAKNTVYLQMNSLS PGDTAMYYCNTDLCPWYYEN TWGQGTQVTVSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -13 MET 2 -12 HIS 3 -11 HIS 4 -10 HIS 5 -9 HIS 6 -8 HIS 7 -7 HIS 8 -6 GLU 9 -5 ASN 10 -4 LEU 11 -3 TYR 12 -2 PHE 13 -1 GLN 14 0 GLY 15 1 GLU 16 2 VAL 17 3 GLN 18 4 LEU 19 5 VAL 20 6 GLU 21 7 SER 22 8 GLY 23 9 GLY 24 10 GLY 25 11 SER 26 12 VAL 27 13 GLN 28 14 ALA 29 15 GLY 30 16 GLY 31 17 SER 32 18 LEU 33 19 ARG 34 20 LEU 35 21 SER 36 22 CYS 37 23 ALA 38 24 ALA 39 25 SER 40 26 GLY 41 27 LEU 42 28 ARG 43 29 ILE 44 30 SER 45 31 GLU 46 32 CYS 47 33 THR 48 34 THR 49 35 GLY 50 36 TRP 51 37 TYR 52 38 ARG 53 39 GLN 54 40 ALA 55 41 PRO 56 42 GLY 57 43 LYS 58 44 GLU 59 45 ARG 60 46 GLU 61 47 LEU 62 48 VAL 63 49 SER 64 50 LYS 65 51 PHE 66 52 SER 67 53 ASN 68 54 LEU 69 55 GLY 70 56 THR 71 57 THR 72 58 TRP 73 59 TYR 74 60 THR 75 61 GLY 76 62 SER 77 63 VAL 78 64 LYS 79 65 GLY 80 66 ARG 81 67 PHE 82 68 THR 83 69 ILE 84 70 SER 85 71 GLN 86 72 ASP 87 73 SER 88 74 ALA 89 75 LYS 90 76 ASN 91 77 THR 92 78 VAL 93 79 TYR 94 80 LEU 95 81 GLN 96 82 MET 97 83 ASN 98 84 SER 99 85 LEU 100 86 SER 101 87 PRO 102 88 GLY 103 89 ASP 104 90 THR 105 91 ALA 106 92 MET 107 93 TYR 108 94 TYR 109 95 CYS 110 96 ASN 111 97 THR 112 98 ASP 113 99 LEU 114 100 CYS 115 101 PRO 116 102 TRP 117 103 TYR 118 104 TYR 119 105 GLU 120 106 ASN 121 107 THR 122 108 TRP 123 109 GLY 124 110 GLN 125 111 GLY 126 112 THR 127 113 GLN 128 114 VAL 129 115 THR 130 116 VAL 131 117 SER 132 118 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VHH_18 Camelidae 9835 Eukaryota Metazoa Camelidae Camelidae 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 $VHH_18 'recombinant technology' . Escherichia coli . pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHH_18 300-400 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHH_18 300-400 uM '[U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_13C_UnlabelledAromatics _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHH_18 300-400 uM '[U-99% 13C]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHH_18 300-400 uM '[U-99% 13C]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_15N_13C_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHH_18 300-400 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_15N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHH_18 300-400 uM '[U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600Avance _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_600DRX _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'With Cryoprobe' save_ save_800Avance _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'With Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $15N_13C_D2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $15N_D2O save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_13C save_ save_3D_1H-15N_TOCSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $15N save_ save_3D_1H-15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $15N save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N_13C_D2O save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N_13C_D2O save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_13C save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_13C save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_UnlabelledAromatics save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH pressure 1 . atm temperature 312 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.00 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D 1H-15N TOCSY-HSQC' '3D 1H-15N NOESY-HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $15N_13C_D2O $15N_D2O $15N_13C $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'VHH 18' _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 -7 7 HIS C C 175.048 0.400 1 2 -7 7 HIS CA C 56.388 0.400 1 3 -7 7 HIS CB C 30.402 0.400 1 4 -6 8 GLU H H 8.471 0.020 1 5 -6 8 GLU HA H 4.180 0.020 1 6 -6 8 GLU HB2 H 2.010 0.020 2 7 -6 8 GLU HB3 H 1.900 0.020 2 8 -6 8 GLU HG2 H 2.181 0.020 2 9 -6 8 GLU HG3 H 2.181 0.020 2 10 -6 8 GLU C C 176.076 0.400 1 11 -6 8 GLU CA C 57.049 0.400 1 12 -6 8 GLU CB C 30.256 0.400 1 13 -6 8 GLU CG C 36.440 0.400 1 14 -6 8 GLU N N 121.623 0.400 1 15 -5 9 ASN H H 8.454 0.020 1 16 -5 9 ASN HA H 4.595 0.020 1 17 -5 9 ASN HB2 H 2.717 0.020 2 18 -5 9 ASN HB3 H 2.628 0.020 2 19 -5 9 ASN HD21 H 7.446 0.020 2 20 -5 9 ASN HD22 H 6.825 0.020 2 21 -5 9 ASN C C 175.057 0.400 1 22 -5 9 ASN CA C 53.461 0.400 1 23 -5 9 ASN CB C 38.820 0.400 1 24 -5 9 ASN N N 119.069 0.400 1 25 -5 9 ASN ND2 N 112.343 0.400 1 26 -4 10 LEU H H 8.006 0.020 1 27 -4 10 LEU HA H 4.142 0.020 1 28 -4 10 LEU HB2 H 1.397 0.020 2 29 -4 10 LEU HB3 H 1.300 0.020 2 30 -4 10 LEU HG H 1.406 0.020 1 31 -4 10 LEU HD1 H 0.792 0.020 2 32 -4 10 LEU HD2 H 0.732 0.020 2 33 -4 10 LEU C C 176.943 0.400 1 34 -4 10 LEU CA C 55.683 0.400 1 35 -4 10 LEU CB C 42.897 0.400 1 36 -4 10 LEU CG C 26.978 0.400 1 37 -4 10 LEU CD1 C 24.931 0.400 1 38 -4 10 LEU CD2 C 23.473 0.400 1 39 -4 10 LEU N N 122.039 0.400 1 40 -3 11 TYR H H 7.869 0.020 1 41 -3 11 TYR HA H 4.449 0.020 1 42 -3 11 TYR HB2 H 2.915 0.020 2 43 -3 11 TYR HB3 H 2.740 0.020 2 44 -3 11 TYR HD1 H 6.983 0.020 1 45 -3 11 TYR HD2 H 6.983 0.020 1 46 -3 11 TYR HE1 H 6.761 0.020 1 47 -3 11 TYR HE2 H 6.761 0.020 1 48 -3 11 TYR C C 175.447 0.400 1 49 -3 11 TYR CA C 57.879 0.400 1 50 -3 11 TYR CB C 38.561 0.400 1 51 -3 11 TYR N N 119.175 0.400 1 52 -2 12 PHE H H 7.807 0.020 1 53 -2 12 PHE HA H 4.470 0.020 1 54 -2 12 PHE HB2 H 2.916 0.020 2 55 -2 12 PHE HB3 H 2.916 0.020 2 56 -2 12 PHE HD1 H 7.075 0.020 1 57 -2 12 PHE HD2 H 7.075 0.020 1 58 -2 12 PHE HE1 H 7.000 0.020 1 59 -2 12 PHE HE2 H 7.000 0.020 1 60 -2 12 PHE HZ H 7.210 0.020 1 61 -2 12 PHE C C 175.184 0.400 1 62 -2 12 PHE CA C 57.748 0.400 1 63 -2 12 PHE CB C 39.674 0.400 1 64 -2 12 PHE N N 120.762 0.400 1 65 -1 13 GLN H H 7.994 0.020 1 66 -1 13 GLN HA H 4.161 0.020 1 67 -1 13 GLN HB2 H 1.961 0.020 2 68 -1 13 GLN HB3 H 1.779 0.020 2 69 -1 13 GLN HG2 H 2.134 0.020 2 70 -1 13 GLN HG3 H 2.134 0.020 2 71 -1 13 GLN C C 175.577 0.400 1 72 -1 13 GLN CA C 55.750 0.400 1 73 -1 13 GLN CB C 29.579 0.400 1 74 -1 13 GLN CG C 33.793 0.400 1 75 -1 13 GLN N N 121.945 0.400 1 76 0 14 GLY H H 7.386 0.020 1 77 0 14 GLY HA3 H 3.805 0.020 2 78 0 14 GLY C C 173.145 0.400 1 79 0 14 GLY CA C 45.053 0.400 1 80 0 14 GLY N N 108.556 0.400 1 81 1 15 GLU H H 8.102 0.020 1 82 1 15 GLU HA H 4.329 0.020 1 83 1 15 GLU C C 176.311 0.400 1 84 1 15 GLU CA C 56.391 0.400 1 85 1 15 GLU CB C 30.904 0.400 1 86 1 15 GLU N N 119.760 0.400 1 87 2 16 VAL H H 8.103 0.020 1 88 2 16 VAL HA H 4.636 0.020 1 89 2 16 VAL HB H 2.043 0.020 1 90 2 16 VAL HG1 H 1.031 0.020 2 91 2 16 VAL HG2 H 0.971 0.020 2 92 2 16 VAL C C 176.130 0.400 1 93 2 16 VAL CA C 61.679 0.400 1 94 2 16 VAL CB C 33.290 0.400 1 95 2 16 VAL CG1 C 20.883 0.400 1 96 2 16 VAL CG2 C 22.104 0.400 1 97 2 16 VAL N N 120.725 0.400 1 98 3 17 GLN H H 8.491 0.020 1 99 3 17 GLN HA H 4.643 0.020 1 100 3 17 GLN HB2 H 2.019 0.020 2 101 3 17 GLN HB3 H 1.908 0.020 2 102 3 17 GLN HG2 H 2.261 0.020 2 103 3 17 GLN HG3 H 2.261 0.020 2 104 3 17 GLN C C 173.315 0.400 1 105 3 17 GLN CA C 55.558 0.400 1 106 3 17 GLN CB C 33.345 0.400 1 107 3 17 GLN CG C 34.278 0.400 1 108 3 17 GLN N N 123.395 0.400 1 109 4 18 LEU H H 8.349 0.020 1 110 4 18 LEU HA H 4.950 0.020 1 111 4 18 LEU HB2 H 1.312 0.020 2 112 4 18 LEU HB3 H 1.154 0.020 2 113 4 18 LEU HG H 0.901 0.020 1 114 4 18 LEU HD1 H 0.704 0.020 2 115 4 18 LEU HD2 H 0.654 0.020 2 116 4 18 LEU C C 176.074 0.400 1 117 4 18 LEU CA C 53.680 0.400 1 118 4 18 LEU CB C 44.816 0.400 1 119 4 18 LEU CG C 28.142 0.400 1 120 4 18 LEU CD1 C 23.338 0.400 1 121 4 18 LEU CD2 C 26.634 0.400 1 122 4 18 LEU N N 122.606 0.400 1 123 5 19 VAL H H 8.587 0.020 1 124 5 19 VAL HA H 4.382 0.020 1 125 5 19 VAL HB H 2.023 0.020 1 126 5 19 VAL HG1 H 0.959 0.020 2 127 5 19 VAL HG2 H 0.959 0.020 2 128 5 19 VAL C C 176.509 0.400 1 129 5 19 VAL CA C 62.227 0.400 1 130 5 19 VAL CB C 35.383 0.400 1 131 5 19 VAL CG2 C 21.305 0.400 1 132 5 19 VAL N N 120.312 0.400 1 133 6 20 GLU H H 10.039 0.020 1 134 6 20 GLU HA H 5.960 0.020 1 135 6 20 GLU HB2 H 2.210 0.020 2 136 6 20 GLU HB3 H 2.120 0.020 2 137 6 20 GLU HG2 H 2.790 0.020 2 138 6 20 GLU HG3 H 2.511 0.020 2 139 6 20 GLU C C 177.210 0.400 1 140 6 20 GLU CA C 56.520 0.400 1 141 6 20 GLU CB C 30.810 0.400 1 142 6 20 GLU CG C 37.663 0.400 1 143 6 20 GLU N N 131.835 0.400 1 144 7 21 SER H H 9.246 0.020 1 145 7 21 SER HA H 4.870 0.020 1 146 7 21 SER HB2 H 3.943 0.020 2 147 7 21 SER HB3 H 3.852 0.020 2 148 7 21 SER C C 173.511 0.400 1 149 7 21 SER CA C 57.733 0.400 1 150 7 21 SER CB C 65.594 0.400 1 151 7 21 SER N N 115.121 0.400 1 152 8 22 GLY H H 8.653 0.020 1 153 8 22 GLY HA2 H 4.772 0.020 2 154 8 22 GLY HA3 H 3.753 0.020 2 155 8 22 GLY C C 174.435 0.400 1 156 8 22 GLY CA C 45.107 0.400 1 157 8 22 GLY N N 107.752 0.400 1 158 9 23 GLY H H 7.543 0.020 1 159 9 23 GLY HA2 H 3.951 0.020 2 160 9 23 GLY HA3 H 3.638 0.020 2 161 9 23 GLY C C 172.903 0.400 1 162 9 23 GLY CA C 45.356 0.400 1 163 9 23 GLY N N 105.409 0.400 1 164 10 24 GLY H H 7.594 0.020 1 165 10 24 GLY HA2 H 4.235 0.020 2 166 10 24 GLY HA3 H 3.972 0.020 2 167 10 24 GLY C C 171.526 0.400 1 168 10 24 GLY CA C 44.959 0.400 1 169 10 24 GLY N N 106.987 0.400 1 170 11 25 SER H H 8.296 0.020 1 171 11 25 SER HA H 5.693 0.020 1 172 11 25 SER HB2 H 3.792 0.020 2 173 11 25 SER HB3 H 3.704 0.020 2 174 11 25 SER C C 174.445 0.400 1 175 11 25 SER CA C 56.538 0.400 1 176 11 25 SER CB C 64.255 0.400 1 177 11 25 SER N N 115.698 0.400 1 178 12 26 VAL H H 8.775 0.020 1 179 12 26 VAL HA H 4.608 0.020 1 180 12 26 VAL HB H 2.076 0.020 1 181 12 26 VAL HG1 H 0.825 0.020 2 182 12 26 VAL HG2 H 0.817 0.020 2 183 12 26 VAL C C 173.665 0.400 1 184 12 26 VAL CA C 59.462 0.400 1 185 12 26 VAL CB C 35.953 0.400 1 186 12 26 VAL CG1 C 20.579 0.400 1 187 12 26 VAL CG2 C 21.658 0.400 1 188 12 26 VAL N N 121.665 0.400 1 189 13 27 GLN H H 8.226 0.020 1 190 13 27 GLN HA H 4.612 0.020 1 191 13 27 GLN HB2 H 2.066 0.020 2 192 13 27 GLN HB3 H 1.956 0.020 2 193 13 27 GLN HG2 H 2.420 0.020 2 194 13 27 GLN HG3 H 2.420 0.020 2 195 13 27 GLN HE21 H 7.607 0.020 2 196 13 27 GLN HE22 H 6.787 0.020 2 197 13 27 GLN C C 175.949 0.400 1 198 13 27 GLN CA C 55.039 0.400 1 199 13 27 GLN CB C 30.210 0.400 1 200 13 27 GLN CG C 34.032 0.400 1 201 13 27 GLN N N 122.797 0.400 1 202 13 27 GLN NE2 N 112.146 0.400 1 203 14 28 ALA H H 8.252 0.020 1 204 14 28 ALA HA H 3.703 0.020 1 205 14 28 ALA HB H 1.402 0.020 1 206 14 28 ALA C C 178.226 0.400 1 207 14 28 ALA CA C 53.895 0.400 1 208 14 28 ALA CB C 18.082 0.400 1 209 14 28 ALA N N 124.295 0.400 1 210 15 29 GLY H H 9.607 0.020 1 211 15 29 GLY HA2 H 4.469 0.020 2 212 15 29 GLY HA3 H 3.574 0.020 2 213 15 29 GLY C C 175.515 0.400 1 214 15 29 GLY CA C 44.917 0.400 1 215 15 29 GLY N N 112.791 0.400 1 216 16 30 GLY H H 8.439 0.020 1 217 16 30 GLY HA2 H 4.340 0.020 2 218 16 30 GLY HA3 H 3.776 0.020 2 219 16 30 GLY C C 170.619 0.400 1 220 16 30 GLY CA C 44.644 0.400 1 221 16 30 GLY N N 109.063 0.400 1 222 17 31 SER H H 7.875 0.020 1 223 17 31 SER HA H 5.598 0.020 1 224 17 31 SER HB2 H 3.785 0.020 2 225 17 31 SER HB3 H 3.689 0.020 2 226 17 31 SER C C 173.105 0.400 1 227 17 31 SER CA C 56.621 0.400 1 228 17 31 SER CB C 67.343 0.400 1 229 17 31 SER N N 109.946 0.400 1 230 18 32 LEU H H 8.491 0.020 1 231 18 32 LEU HA H 4.403 0.020 1 232 18 32 LEU HB2 H 1.272 0.020 2 233 18 32 LEU HB3 H 1.272 0.020 2 234 18 32 LEU HG H 1.284 0.020 1 235 18 32 LEU HD1 H 0.783 0.020 2 236 18 32 LEU HD2 H 0.674 0.020 2 237 18 32 LEU C C 173.733 0.400 1 238 18 32 LEU CA C 54.447 0.400 1 239 18 32 LEU CB C 48.353 0.400 1 240 18 32 LEU CG C 26.797 0.400 1 241 18 32 LEU CD1 C 24.235 0.400 1 242 18 32 LEU N N 121.534 0.400 1 243 19 33 ARG H H 8.219 0.020 1 244 19 33 ARG HA H 4.882 0.020 1 245 19 33 ARG HB2 H 1.727 0.020 2 246 19 33 ARG HB3 H 1.605 0.020 2 247 19 33 ARG HG2 H 1.298 0.020 2 248 19 33 ARG HG3 H 1.227 0.020 2 249 19 33 ARG HD2 H 2.872 0.020 2 250 19 33 ARG HD3 H 2.872 0.020 2 251 19 33 ARG C C 175.336 0.400 1 252 19 33 ARG CA C 54.804 0.400 1 253 19 33 ARG CB C 32.483 0.400 1 254 19 33 ARG CG C 27.745 0.400 1 255 19 33 ARG CD C 43.558 0.400 1 256 19 33 ARG N N 122.054 0.400 1 257 20 34 LEU H H 8.738 0.020 1 258 20 34 LEU HA H 5.005 0.020 1 259 20 34 LEU HB2 H 1.184 0.020 2 260 20 34 LEU HB3 H 0.925 0.020 2 261 20 34 LEU HG H 1.181 0.020 1 262 20 34 LEU HD1 H 0.249 0.020 2 263 20 34 LEU HD2 H -0.077 0.020 2 264 20 34 LEU C C 177.093 0.400 1 265 20 34 LEU CA C 53.282 0.400 1 266 20 34 LEU CB C 43.646 0.400 1 267 20 34 LEU CG C 26.493 0.400 1 268 20 34 LEU CD1 C 21.434 0.400 1 269 20 34 LEU CD2 C 26.198 0.400 1 270 20 34 LEU N N 127.109 0.400 1 271 21 35 SER H H 8.952 0.020 1 272 21 35 SER HA H 5.088 0.020 1 273 21 35 SER HB3 H 3.707 0.020 2 274 21 35 SER C C 172.733 0.400 1 275 21 35 SER CA C 57.080 0.400 1 276 21 35 SER CB C 66.101 0.400 1 277 21 35 SER N N 114.588 0.400 1 278 22 36 CYS H H 8.992 0.020 1 279 22 36 CYS HA H 4.852 0.020 1 280 22 36 CYS HB2 H 3.279 0.020 2 281 22 36 CYS HB3 H 2.625 0.020 2 282 22 36 CYS C C 171.520 0.400 1 283 22 36 CYS CA C 54.830 0.400 1 284 22 36 CYS CB C 40.739 0.400 1 285 22 36 CYS N N 124.780 0.400 1 286 23 37 ALA H H 8.457 0.020 1 287 23 37 ALA HA H 4.872 0.020 1 288 23 37 ALA HB H 1.366 0.020 1 289 23 37 ALA C C 176.986 0.400 1 290 23 37 ALA CA C 51.309 0.400 1 291 23 37 ALA CB C 21.064 0.400 1 292 23 37 ALA N N 128.841 0.400 1 293 24 38 ALA H H 8.337 0.020 1 294 24 38 ALA HA H 5.383 0.020 1 295 24 38 ALA HB H 1.242 0.020 1 296 24 38 ALA C C 177.342 0.400 1 297 24 38 ALA CA C 50.900 0.400 1 298 24 38 ALA CB C 22.992 0.400 1 299 24 38 ALA N N 125.923 0.400 1 300 25 39 SER H H 8.895 0.020 1 301 25 39 SER HA H 4.851 0.020 1 302 25 39 SER C C 174.045 0.400 1 303 25 39 SER CA C 57.723 0.400 1 304 25 39 SER CB C 65.368 0.400 1 305 25 39 SER N N 116.099 0.400 1 306 26 40 GLY H H 8.848 0.020 1 307 26 40 GLY HA2 H 4.248 0.020 2 308 26 40 GLY HA3 H 3.526 0.020 2 309 26 40 GLY C C 171.854 0.400 1 310 26 40 GLY CA C 46.132 0.400 1 311 26 40 GLY N N 111.907 0.400 1 312 27 41 LEU H H 7.461 0.020 1 313 27 41 LEU HA H 4.539 0.020 1 314 27 41 LEU HB2 H 1.770 0.020 2 315 27 41 LEU HB3 H 1.518 0.020 2 316 27 41 LEU HD1 H 0.901 0.020 2 317 27 41 LEU HD2 H 0.652 0.020 2 318 27 41 LEU CA C 54.011 0.400 1 319 27 41 LEU CB C 43.870 0.400 1 320 27 41 LEU CD1 C 28.238 0.400 1 321 27 41 LEU CD2 C 26.706 0.400 1 322 27 41 LEU N N 114.032 0.400 1 323 28 42 ARG C C 176.285 0.400 1 324 28 42 ARG CA C 54.744 0.400 1 325 28 42 ARG CB C 29.643 0.400 1 326 29 43 ILE H H 8.946 0.020 1 327 29 43 ILE HA H 3.500 0.020 1 328 29 43 ILE HB H 1.231 0.020 1 329 29 43 ILE HG12 H 1.192 0.020 2 330 29 43 ILE HG13 H 1.092 0.020 2 331 29 43 ILE HG2 H 0.618 0.020 1 332 29 43 ILE HD1 H 0.546 0.020 1 333 29 43 ILE C C 176.366 0.400 1 334 29 43 ILE CA C 65.820 0.400 1 335 29 43 ILE CB C 39.226 0.400 1 336 29 43 ILE CG1 C 30.600 0.400 1 337 29 43 ILE CG2 C 16.346 0.400 1 338 29 43 ILE CD1 C 14.645 0.400 1 339 29 43 ILE N N 129.739 0.400 1 340 30 44 SER H H 8.173 0.020 1 341 30 44 SER HA H 4.290 0.020 1 342 30 44 SER HB2 H 4.052 0.020 2 343 30 44 SER HB3 H 4.052 0.020 2 344 30 44 SER C C 175.637 0.400 1 345 30 44 SER CA C 60.104 0.400 1 346 30 44 SER CB C 63.088 0.400 1 347 30 44 SER N N 115.000 0.400 1 348 31 45 GLU H H 7.563 0.020 1 349 31 45 GLU HA H 4.524 0.020 1 350 31 45 GLU HB2 H 2.360 0.020 2 351 31 45 GLU HB3 H 1.979 0.020 2 352 31 45 GLU HG2 H 2.279 0.020 2 353 31 45 GLU HG3 H 2.174 0.020 2 354 31 45 GLU C C 175.378 0.400 1 355 31 45 GLU CA C 55.739 0.400 1 356 31 45 GLU CB C 30.027 0.400 1 357 31 45 GLU CG C 36.971 0.400 1 358 31 45 GLU N N 118.571 0.400 1 359 32 46 CYS H H 7.413 0.020 1 360 32 46 CYS HA H 4.800 0.020 1 361 32 46 CYS HB2 H 2.996 0.020 2 362 32 46 CYS HB3 H 2.996 0.020 2 363 32 46 CYS C C 173.808 0.400 1 364 32 46 CYS CA C 55.526 0.400 1 365 32 46 CYS CB C 49.509 0.400 1 366 32 46 CYS N N 116.800 0.400 1 367 33 47 THR H H 8.950 0.020 1 368 33 47 THR HA H 4.934 0.020 1 369 33 47 THR HB H 3.868 0.020 1 370 33 47 THR HG2 H 0.956 0.020 1 371 33 47 THR C C 174.622 0.400 1 372 33 47 THR CA C 63.068 0.400 1 373 33 47 THR CB C 70.018 0.400 1 374 33 47 THR CG2 C 21.277 0.400 1 375 33 47 THR N N 116.729 0.400 1 376 34 48 THR H H 8.871 0.020 1 377 34 48 THR HA H 5.102 0.020 1 378 34 48 THR HB H 3.791 0.020 1 379 34 48 THR HG2 H 0.892 0.020 1 380 34 48 THR C C 173.670 0.400 1 381 34 48 THR CA C 62.001 0.400 1 382 34 48 THR CB C 69.233 0.400 1 383 34 48 THR CG2 C 21.826 0.400 1 384 34 48 THR N N 126.678 0.400 1 385 35 49 GLY H H 9.132 0.020 1 386 35 49 GLY HA2 H 5.120 0.020 2 387 35 49 GLY HA3 H 3.431 0.020 2 388 35 49 GLY C C 171.923 0.400 1 389 35 49 GLY CA C 43.658 0.400 1 390 35 49 GLY N N 114.801 0.400 1 391 36 50 TRP H H 8.901 0.020 1 392 36 50 TRP HA H 5.729 0.020 1 393 36 50 TRP HB2 H 3.151 0.020 2 394 36 50 TRP HB3 H 2.937 0.020 2 395 36 50 TRP HD1 H 6.986 0.020 1 396 36 50 TRP HE1 H 7.525 0.020 1 397 36 50 TRP HE3 H 7.754 0.020 1 398 36 50 TRP HZ3 H 6.922 0.020 1 399 36 50 TRP HH2 H 7.037 0.020 1 400 36 50 TRP C C 175.339 0.400 1 401 36 50 TRP CA C 56.078 0.400 1 402 36 50 TRP CB C 32.608 0.400 1 403 36 50 TRP N N 118.971 0.400 1 404 36 50 TRP NE1 N 120.143 0.400 1 405 37 51 TYR H H 10.451 0.020 1 406 37 51 TYR HA H 5.683 0.020 1 407 37 51 TYR HB2 H 3.134 0.020 2 408 37 51 TYR HB3 H 2.909 0.020 2 409 37 51 TYR HD1 H 6.853 0.020 1 410 37 51 TYR HD2 H 6.853 0.020 1 411 37 51 TYR HE1 H 6.625 0.020 1 412 37 51 TYR HE2 H 6.625 0.020 1 413 37 51 TYR C C 175.161 0.400 1 414 37 51 TYR CA C 56.218 0.400 1 415 37 51 TYR CB C 43.688 0.400 1 416 37 51 TYR N N 123.638 0.400 1 417 38 52 ARG H H 9.695 0.020 1 418 38 52 ARG HA H 5.785 0.020 1 419 38 52 ARG HB2 H 0.929 0.020 2 420 38 52 ARG HB3 H 0.863 0.020 2 421 38 52 ARG HG2 H 1.479 0.020 2 422 38 52 ARG HG3 H 1.479 0.020 2 423 38 52 ARG HD2 H 2.848 0.020 2 424 38 52 ARG HD3 H 2.743 0.020 2 425 38 52 ARG C C 174.196 0.400 1 426 38 52 ARG CA C 53.640 0.400 1 427 38 52 ARG CB C 33.034 0.400 1 428 38 52 ARG CG C 24.612 0.400 1 429 38 52 ARG CD C 45.270 0.400 1 430 38 52 ARG N N 116.760 0.400 1 431 39 53 GLN H H 9.448 0.020 1 432 39 53 GLN HA H 4.878 0.020 1 433 39 53 GLN HB2 H 2.338 0.020 2 434 39 53 GLN HB3 H 2.171 0.020 2 435 39 53 GLN HG2 H 2.377 0.020 2 436 39 53 GLN HG3 H 2.377 0.020 2 437 39 53 GLN HE21 H 7.771 0.020 2 438 39 53 GLN HE22 H 6.793 0.020 2 439 39 53 GLN C C 174.448 0.400 1 440 39 53 GLN CA C 55.243 0.400 1 441 39 53 GLN CB C 33.077 0.400 1 442 39 53 GLN N N 122.874 0.400 1 443 39 53 GLN NE2 N 112.070 0.400 1 444 40 54 ALA H H 9.376 0.020 1 445 40 54 ALA HA H 4.860 0.020 1 446 40 54 ALA HB H 1.472 0.020 1 447 40 54 ALA CA C 50.076 0.400 1 448 40 54 ALA CB C 18.434 0.400 1 449 40 54 ALA N N 136.529 0.400 1 450 41 55 PRO HA H 4.331 0.020 1 451 41 55 PRO HB2 H 2.304 0.020 2 452 41 55 PRO HB3 H 1.925 0.020 2 453 41 55 PRO HG2 H 2.173 0.020 2 454 41 55 PRO HG3 H 2.023 0.020 2 455 41 55 PRO HD2 H 3.880 0.020 2 456 41 55 PRO HD3 H 3.657 0.020 2 457 41 55 PRO C C 178.338 0.400 1 458 41 55 PRO CA C 64.447 0.400 1 459 41 55 PRO CB C 31.670 0.400 1 460 41 55 PRO CG C 28.142 0.400 1 461 41 55 PRO CD C 50.466 0.400 1 462 42 56 GLY H H 8.717 0.020 1 463 42 56 GLY HA2 H 4.131 0.020 2 464 42 56 GLY HA3 H 3.753 0.020 2 465 42 56 GLY C C 174.005 0.400 1 466 42 56 GLY CA C 45.864 0.400 1 467 42 56 GLY N N 112.646 0.400 1 468 43 57 LYS H H 7.980 0.020 1 469 43 57 LYS HA H 4.798 0.020 1 470 43 57 LYS HB2 H 2.051 0.020 2 471 43 57 LYS HB3 H 1.960 0.020 2 472 43 57 LYS HG2 H 1.455 0.020 2 473 43 57 LYS HG3 H 1.336 0.020 2 474 43 57 LYS HD2 H 1.700 0.020 2 475 43 57 LYS HD3 H 1.700 0.020 2 476 43 57 LYS HE2 H 3.025 0.020 2 477 43 57 LYS HE3 H 3.025 0.020 2 478 43 57 LYS C C 176.147 0.400 1 479 43 57 LYS CA C 54.337 0.400 1 480 43 57 LYS CB C 35.504 0.400 1 481 43 57 LYS CG C 25.020 0.400 1 482 43 57 LYS CD C 28.806 0.400 1 483 43 57 LYS CE C 42.252 0.400 1 484 43 57 LYS N N 119.936 0.400 1 485 44 58 GLU H H 8.323 0.020 1 486 44 58 GLU HA H 4.363 0.020 1 487 44 58 GLU HB2 H 2.106 0.020 2 488 44 58 GLU HB3 H 1.962 0.020 2 489 44 58 GLU HG2 H 2.370 0.020 2 490 44 58 GLU HG3 H 2.355 0.020 2 491 44 58 GLU C C 176.914 0.400 1 492 44 58 GLU CA C 55.792 0.400 1 493 44 58 GLU CB C 30.706 0.400 1 494 44 58 GLU CG C 36.544 0.400 1 495 44 58 GLU N N 118.862 0.400 1 496 45 59 ARG H H 8.779 0.020 1 497 45 59 ARG HA H 4.549 0.020 1 498 45 59 ARG HB2 H 1.729 0.020 2 499 45 59 ARG HB3 H 1.643 0.020 2 500 45 59 ARG HG2 H 1.583 0.020 2 501 45 59 ARG HG3 H 1.504 0.020 2 502 45 59 ARG HD2 H 2.455 0.020 2 503 45 59 ARG HD3 H 2.367 0.020 2 504 45 59 ARG C C 175.628 0.400 1 505 45 59 ARG CA C 57.360 0.400 1 506 45 59 ARG CB C 30.740 0.400 1 507 45 59 ARG CG C 27.500 0.400 1 508 45 59 ARG CD C 43.440 0.400 1 509 45 59 ARG N N 122.703 0.400 1 510 46 60 GLU H H 9.430 0.020 1 511 46 60 GLU HA H 5.008 0.020 1 512 46 60 GLU HB2 H 2.150 0.020 2 513 46 60 GLU HB3 H 2.084 0.020 2 514 46 60 GLU HG2 H 2.301 0.020 2 515 46 60 GLU HG3 H 2.301 0.020 2 516 46 60 GLU C C 175.145 0.400 1 517 46 60 GLU CA C 54.327 0.400 1 518 46 60 GLU CB C 33.528 0.400 1 519 46 60 GLU CG C 35.641 0.400 1 520 46 60 GLU N N 125.168 0.400 1 521 47 61 LEU H H 8.893 0.020 1 522 47 61 LEU HA H 3.729 0.020 1 523 47 61 LEU HB2 H 1.712 0.020 2 524 47 61 LEU HB3 H 1.200 0.020 2 525 47 61 LEU HG H 1.321 0.020 1 526 47 61 LEU HD1 H 0.366 0.020 2 527 47 61 LEU HD2 H 0.272 0.020 2 528 47 61 LEU C C 176.571 0.400 1 529 47 61 LEU CA C 55.916 0.400 1 530 47 61 LEU CB C 41.889 0.400 1 531 47 61 LEU CG C 26.919 0.400 1 532 47 61 LEU CD1 C 26.984 0.400 1 533 47 61 LEU CD2 C 21.846 0.400 1 534 47 61 LEU N N 127.640 0.400 1 535 48 62 VAL H H 9.427 0.020 1 536 48 62 VAL HA H 4.616 0.020 1 537 48 62 VAL HB H 2.247 0.020 1 538 48 62 VAL HG1 H 1.137 0.020 2 539 48 62 VAL HG2 H 1.145 0.020 2 540 48 62 VAL CA C 62.204 0.400 1 541 48 62 VAL CB C 33.930 0.400 1 542 48 62 VAL CG1 C 21.042 0.400 1 543 48 62 VAL N N 121.980 0.400 1 544 49 63 SER H H 7.898 0.020 1 545 49 63 SER HA H 5.562 0.020 1 546 49 63 SER HB2 H 4.063 0.020 2 547 49 63 SER HB3 H 3.595 0.020 2 548 49 63 SER C C 175.083 0.400 1 549 49 63 SER CA C 57.132 0.400 1 550 49 63 SER CB C 66.261 0.400 1 551 49 63 SER N N 112.426 0.400 1 552 50 64 LYS H H 8.734 0.020 1 553 50 64 LYS HA H 5.562 0.020 1 554 50 64 LYS HB2 H 1.723 0.020 2 555 50 64 LYS HB3 H 1.616 0.020 2 556 50 64 LYS HG2 H 1.322 0.020 2 557 50 64 LYS HG3 H 1.322 0.020 2 558 50 64 LYS HD2 H 1.321 0.020 2 559 50 64 LYS HD3 H 1.321 0.020 2 560 50 64 LYS HE2 H 2.510 0.020 2 561 50 64 LYS HE3 H 2.258 0.020 2 562 50 64 LYS C C 173.369 0.400 1 563 50 64 LYS CA C 55.814 0.400 1 564 50 64 LYS CB C 37.970 0.400 1 565 50 64 LYS CD C 29.545 0.400 1 566 50 64 LYS CE C 41.421 0.400 1 567 50 64 LYS N N 122.015 0.400 1 568 51 65 PHE H H 9.236 0.020 1 569 51 65 PHE HA H 4.954 0.020 1 570 51 65 PHE HB2 H 3.306 0.020 2 571 51 65 PHE HB3 H 2.657 0.020 2 572 51 65 PHE HD1 H 7.119 0.020 1 573 51 65 PHE HD2 H 7.119 0.020 1 574 51 65 PHE HE1 H 7.342 0.020 1 575 51 65 PHE HE2 H 7.342 0.020 1 576 51 65 PHE C C 175.656 0.400 1 577 51 65 PHE CA C 56.980 0.400 1 578 51 65 PHE CB C 42.049 0.400 1 579 51 65 PHE N N 124.905 0.400 1 580 52 66 SER H H 8.866 0.020 1 581 52 66 SER HA H 4.930 0.020 1 582 52 66 SER HB2 H 4.156 0.020 2 583 52 66 SER HB3 H 4.156 0.020 2 584 52 66 SER C C 174.933 0.400 1 585 52 66 SER CA C 58.044 0.400 1 586 52 66 SER CB C 66.120 0.400 1 587 52 66 SER N N 122.455 0.400 1 588 53 67 ASN H H 8.364 0.020 1 589 53 67 ASN HA H 4.329 0.020 1 590 53 67 ASN HB2 H 2.781 0.020 2 591 53 67 ASN HB3 H 2.543 0.020 2 592 53 67 ASN HD21 H 7.446 0.020 2 593 53 67 ASN HD22 H 6.834 0.020 2 594 53 67 ASN C C 175.050 0.400 1 595 53 67 ASN CA C 55.713 0.400 1 596 53 67 ASN CB C 36.837 0.400 1 597 53 67 ASN N N 119.289 0.400 1 598 53 67 ASN ND2 N 113.710 0.400 1 599 54 68 LEU H H 7.645 0.020 1 600 54 68 LEU HA H 4.472 0.020 1 601 54 68 LEU HB2 H 1.707 0.020 2 602 54 68 LEU HB3 H 1.502 0.020 2 603 54 68 LEU HG H 1.577 0.020 1 604 54 68 LEU HD1 H 0.867 0.020 2 605 54 68 LEU HD2 H 0.815 0.020 2 606 54 68 LEU C C 177.727 0.400 1 607 54 68 LEU CA C 54.378 0.400 1 608 54 68 LEU CB C 42.259 0.400 1 609 54 68 LEU CG C 26.927 0.400 1 610 54 68 LEU CD1 C 25.286 0.400 1 611 54 68 LEU CD2 C 22.704 0.400 1 612 54 68 LEU N N 117.130 0.400 1 613 55 69 GLY H H 7.853 0.020 1 614 55 69 GLY HA2 H 4.047 0.020 2 615 55 69 GLY HA3 H 3.417 0.020 2 616 55 69 GLY C C 173.962 0.400 1 617 55 69 GLY CA C 45.725 0.400 1 618 55 69 GLY N N 108.181 0.400 1 619 56 70 THR H H 7.297 0.020 1 620 56 70 THR HA H 4.445 0.020 1 621 56 70 THR HB H 4.196 0.020 1 622 56 70 THR HG2 H 1.132 0.020 1 623 56 70 THR C C 174.115 0.400 1 624 56 70 THR CA C 60.672 0.400 1 625 56 70 THR CB C 70.097 0.400 1 626 56 70 THR CG2 C 22.190 0.400 1 627 56 70 THR N N 111.746 0.400 1 628 57 71 THR H H 8.439 0.020 1 629 57 71 THR HA H 5.191 0.020 1 630 57 71 THR HB H 3.961 0.020 1 631 57 71 THR HG2 H 1.194 0.020 1 632 57 71 THR C C 173.720 0.400 1 633 57 71 THR CA C 60.006 0.400 1 634 57 71 THR CB C 72.311 0.400 1 635 57 71 THR CG2 C 23.198 0.400 1 636 57 71 THR N N 113.868 0.400 1 637 58 72 TRP H H 7.972 0.020 1 638 58 72 TRP HA H 4.574 0.020 1 639 58 72 TRP HB2 H 3.195 0.020 2 640 58 72 TRP HB3 H 2.756 0.020 2 641 58 72 TRP HD1 H 7.395 0.020 1 642 58 72 TRP HE1 H 10.112 0.020 1 643 58 72 TRP HE3 H 6.946 0.020 1 644 58 72 TRP HZ2 H 7.504 0.020 1 645 58 72 TRP HZ3 H 6.544 0.020 1 646 58 72 TRP HH2 H 7.134 0.020 1 647 58 72 TRP C C 173.681 0.400 1 648 58 72 TRP CA C 57.963 0.400 1 649 58 72 TRP CB C 33.195 0.400 1 650 58 72 TRP N N 121.804 0.400 1 651 58 72 TRP NE1 N 130.145 0.400 1 652 59 73 TYR H H 7.442 0.020 1 653 59 73 TYR HA H 4.617 0.020 1 654 59 73 TYR HB2 H 2.734 0.020 2 655 59 73 TYR HB3 H 2.123 0.020 2 656 59 73 TYR HD1 H 6.967 0.020 1 657 59 73 TYR HD2 H 6.967 0.020 1 658 59 73 TYR HE1 H 6.760 0.020 1 659 59 73 TYR HE2 H 6.760 0.020 1 660 59 73 TYR C C 173.090 0.400 1 661 59 73 TYR CA C 56.522 0.400 1 662 59 73 TYR CB C 42.581 0.400 1 663 59 73 TYR N N 123.886 0.400 1 664 60 74 THR H H 7.375 0.020 1 665 60 74 THR HA H 3.857 0.020 1 666 60 74 THR HB H 4.394 0.020 1 667 60 74 THR HG2 H 1.367 0.020 1 668 60 74 THR C C 175.460 0.400 1 669 60 74 THR CA C 61.701 0.400 1 670 60 74 THR CB C 68.376 0.400 1 671 60 74 THR CG2 C 22.226 0.400 1 672 60 74 THR N N 115.783 0.400 1 673 61 75 GLY H H 8.508 0.020 1 674 61 75 GLY HA2 H 4.019 0.020 2 675 61 75 GLY HA3 H 3.581 0.020 2 676 61 75 GLY CA C 48.526 0.400 1 677 61 75 GLY N N 113.978 0.400 1 678 62 76 SER C C 175.779 0.400 1 679 62 76 SER CA C 60.346 0.400 1 680 62 76 SER CB C 63.028 0.400 1 681 63 77 VAL H H 7.380 0.020 1 682 63 77 VAL HA H 4.145 0.020 1 683 63 77 VAL HB H 0.918 0.020 1 684 63 77 VAL HG1 H 0.181 0.020 2 685 63 77 VAL HG2 H 0.181 0.020 2 686 63 77 VAL C C 175.280 0.400 1 687 63 77 VAL CA C 59.994 0.400 1 688 63 77 VAL CB C 31.249 0.400 1 689 63 77 VAL CG1 C 20.370 0.400 1 690 63 77 VAL N N 112.382 0.400 1 691 64 78 LYS H H 7.118 0.020 1 692 64 78 LYS HA H 3.570 0.020 1 693 64 78 LYS HB2 H 1.749 0.020 2 694 64 78 LYS HB3 H 1.603 0.020 2 695 64 78 LYS HG2 H 1.305 0.020 2 696 64 78 LYS HG3 H 1.305 0.020 2 697 64 78 LYS HD2 H 1.639 0.020 2 698 64 78 LYS HD3 H 1.639 0.020 2 699 64 78 LYS HE2 H 2.932 0.020 2 700 64 78 LYS HE3 H 2.911 0.020 2 701 64 78 LYS C C 177.361 0.400 1 702 64 78 LYS CA C 58.533 0.400 1 703 64 78 LYS CB C 32.261 0.400 1 704 64 78 LYS CG C 25.175 0.400 1 705 64 78 LYS CD C 29.386 0.400 1 706 64 78 LYS CE C 42.010 0.400 1 707 64 78 LYS N N 125.428 0.400 1 708 65 79 GLY H H 9.120 0.020 1 709 65 79 GLY HA2 H 4.267 0.020 2 710 65 79 GLY HA3 H 3.512 0.020 2 711 65 79 GLY CA C 45.484 0.400 1 712 65 79 GLY N N 116.064 0.400 1 713 66 80 ARG H H 7.719 0.020 1 714 66 80 ARG HA H 4.591 0.020 1 715 66 80 ARG HB2 H 2.115 0.020 2 716 66 80 ARG HB3 H 1.671 0.020 2 717 66 80 ARG HG2 H 1.461 0.020 2 718 66 80 ARG HG3 H 1.367 0.020 2 719 66 80 ARG HD2 H 3.291 0.020 2 720 66 80 ARG HD3 H 3.291 0.020 2 721 66 80 ARG C C 175.795 0.400 1 722 66 80 ARG CA C 57.276 0.400 1 723 66 80 ARG CB C 31.192 0.400 1 724 66 80 ARG CG C 28.550 0.400 1 725 66 80 ARG CD C 43.396 0.400 1 726 66 80 ARG N N 117.186 0.400 1 727 67 81 PHE H H 7.538 0.020 1 728 67 81 PHE HA H 6.126 0.020 1 729 67 81 PHE HB2 H 2.963 0.020 2 730 67 81 PHE HB3 H 2.963 0.020 2 731 67 81 PHE HD1 H 7.051 0.020 1 732 67 81 PHE HD2 H 7.051 0.020 1 733 67 81 PHE HE1 H 7.258 0.020 1 734 67 81 PHE HE2 H 7.258 0.020 1 735 67 81 PHE HZ H 7.134 0.020 1 736 67 81 PHE C C 174.975 0.400 1 737 67 81 PHE CA C 52.759 0.400 1 738 67 81 PHE CB C 39.678 0.400 1 739 67 81 PHE N N 120.140 0.400 1 740 68 82 THR H H 8.861 0.020 1 741 68 82 THR HA H 5.088 0.020 1 742 68 82 THR HB H 3.855 0.020 1 743 68 82 THR HG2 H 1.220 0.020 1 744 68 82 THR C C 173.759 0.400 1 745 68 82 THR CA C 61.614 0.400 1 746 68 82 THR CB C 72.434 0.400 1 747 68 82 THR N N 112.897 0.400 1 748 69 83 ILE H H 9.485 0.020 1 749 69 83 ILE HA H 5.738 0.020 1 750 69 83 ILE HB H 1.968 0.020 1 751 69 83 ILE HG12 H 1.329 0.020 2 752 69 83 ILE HG13 H 1.329 0.020 2 753 69 83 ILE HG2 H 1.180 0.020 1 754 69 83 ILE HD1 H 1.058 0.020 1 755 69 83 ILE C C 172.466 0.400 1 756 69 83 ILE CA C 58.856 0.400 1 757 69 83 ILE CB C 41.662 0.400 1 758 69 83 ILE CG2 C 15.792 0.400 1 759 69 83 ILE CD1 C 15.792 0.400 1 760 69 83 ILE N N 133.503 0.400 1 761 70 84 SER H H 8.726 0.020 1 762 70 84 SER HA H 4.729 0.020 1 763 70 84 SER HB2 H 3.920 0.020 2 764 70 84 SER HB3 H 3.920 0.020 2 765 70 84 SER C C 171.522 0.400 1 766 70 84 SER CA C 57.909 0.400 1 767 70 84 SER CB C 65.686 0.400 1 768 70 84 SER N N 118.683 0.400 1 769 71 85 GLN H H 8.712 0.020 1 770 71 85 GLN HA H 4.745 0.020 1 771 71 85 GLN HB2 H 1.584 0.020 2 772 71 85 GLN HB3 H 1.508 0.020 2 773 71 85 GLN C C 173.765 0.400 1 774 71 85 GLN CA C 54.812 0.400 1 775 71 85 GLN CB C 34.500 0.400 1 776 71 85 GLN N N 120.049 0.400 1 777 72 86 ASP H H 8.697 0.020 1 778 72 86 ASP HA H 5.019 0.020 1 779 72 86 ASP HB2 H 2.989 0.020 2 780 72 86 ASP HB3 H 2.621 0.020 2 781 72 86 ASP C C 176.828 0.400 1 782 72 86 ASP CA C 52.570 0.400 1 783 72 86 ASP CB C 42.776 0.400 1 784 72 86 ASP N N 124.892 0.400 1 785 73 87 SER H H 9.146 0.020 1 786 73 87 SER C C 177.367 0.400 1 787 73 87 SER CA C 61.590 0.400 1 788 73 87 SER CB C 62.703 0.400 1 789 73 87 SER N N 120.959 0.400 1 790 74 88 ALA H H 8.375 0.020 1 791 74 88 ALA HA H 4.287 0.020 1 792 74 88 ALA HB H 1.569 0.020 1 793 74 88 ALA C C 179.713 0.400 1 794 74 88 ALA CA C 55.003 0.400 1 795 74 88 ALA CB C 18.398 0.400 1 796 74 88 ALA N N 125.363 0.400 1 797 75 89 LYS H H 7.492 0.020 1 798 75 89 LYS HA H 4.397 0.020 1 799 75 89 LYS HB2 H 2.051 0.020 2 800 75 89 LYS HB3 H 2.045 0.020 2 801 75 89 LYS HG2 H 1.534 0.020 2 802 75 89 LYS HG3 H 1.406 0.020 2 803 75 89 LYS HD2 H 1.698 0.020 2 804 75 89 LYS HD3 H 1.698 0.020 2 805 75 89 LYS HE2 H 3.018 0.020 2 806 75 89 LYS HE3 H 3.018 0.020 2 807 75 89 LYS C C 177.274 0.400 1 808 75 89 LYS CA C 55.336 0.400 1 809 75 89 LYS CB C 32.798 0.400 1 810 75 89 LYS CG C 25.751 0.400 1 811 75 89 LYS CD C 28.944 0.400 1 812 75 89 LYS CE C 42.105 0.400 1 813 75 89 LYS N N 114.861 0.400 1 814 76 90 ASN H H 8.370 0.020 1 815 76 90 ASN HA H 4.407 0.020 1 816 76 90 ASN HB2 H 3.687 0.020 2 817 76 90 ASN HB3 H 2.435 0.020 2 818 76 90 ASN HD21 H 8.114 0.020 2 819 76 90 ASN HD22 H 7.226 0.020 2 820 76 90 ASN C C 173.068 0.400 1 821 76 90 ASN CA C 53.200 0.400 1 822 76 90 ASN CB C 39.226 0.400 1 823 76 90 ASN N N 126.582 0.400 1 824 76 90 ASN ND2 N 112.374 0.400 1 825 77 91 THR H H 7.497 0.020 1 826 77 91 THR HA H 5.312 0.020 1 827 77 91 THR HB H 3.307 0.020 1 828 77 91 THR HG2 H 0.350 0.020 1 829 77 91 THR C C 171.748 0.400 1 830 77 91 THR CA C 61.444 0.400 1 831 77 91 THR CB C 74.299 0.400 1 832 77 91 THR CG2 C 20.989 0.400 1 833 77 91 THR N N 110.031 0.400 1 834 78 92 VAL H H 8.400 0.020 1 835 78 92 VAL HA H 4.612 0.020 1 836 78 92 VAL HB H 1.714 0.020 1 837 78 92 VAL HG1 H 1.083 0.020 2 838 78 92 VAL HG2 H 0.863 0.020 2 839 78 92 VAL C C 174.101 0.400 1 840 78 92 VAL CA C 60.516 0.400 1 841 78 92 VAL CB C 35.374 0.400 1 842 78 92 VAL CG1 C 22.445 0.400 1 843 78 92 VAL CG2 C 22.560 0.400 1 844 78 92 VAL N N 125.615 0.400 1 845 79 93 TYR H H 9.078 0.020 1 846 79 93 TYR HA H 5.587 0.020 1 847 79 93 TYR HB2 H 2.787 0.020 2 848 79 93 TYR HB3 H 2.787 0.020 2 849 79 93 TYR HD1 H 6.876 0.020 1 850 79 93 TYR HD2 H 6.876 0.020 1 851 79 93 TYR HE1 H 6.688 0.020 1 852 79 93 TYR HE2 H 6.688 0.020 1 853 79 93 TYR C C 172.148 0.400 1 854 79 93 TYR CA C 56.796 0.400 1 855 79 93 TYR CB C 41.847 0.400 1 856 79 93 TYR N N 126.749 0.400 1 857 80 94 LEU H H 8.789 0.020 1 858 80 94 LEU HA H 4.755 0.020 1 859 80 94 LEU HB2 H 0.801 0.020 2 860 80 94 LEU HB3 H -0.382 0.020 2 861 80 94 LEU HD1 H 0.786 0.020 2 862 80 94 LEU HD2 H 0.226 0.020 2 863 80 94 LEU C C 174.399 0.400 1 864 80 94 LEU CA C 53.358 0.400 1 865 80 94 LEU CB C 43.308 0.400 1 866 80 94 LEU CD1 C 23.193 0.400 1 867 80 94 LEU CD2 C 25.129 0.400 1 868 80 94 LEU N N 122.037 0.400 1 869 81 95 GLN H H 9.077 0.020 1 870 81 95 GLN HA H 4.222 0.020 1 871 81 95 GLN HB2 H 2.047 0.020 2 872 81 95 GLN HB3 H 1.946 0.020 2 873 81 95 GLN HG2 H 2.378 0.020 2 874 81 95 GLN HG3 H 2.378 0.020 2 875 81 95 GLN C C 174.414 0.400 1 876 81 95 GLN CA C 55.090 0.400 1 877 81 95 GLN CB C 29.340 0.400 1 878 81 95 GLN CG C 33.389 0.400 1 879 81 95 GLN N N 128.755 0.400 1 880 82 96 MET H H 8.881 0.020 1 881 82 96 MET HA H 4.087 0.020 1 882 82 96 MET HB2 H 1.726 0.020 2 883 82 96 MET HB3 H 1.120 0.020 2 884 82 96 MET HG2 H 1.520 0.020 2 885 82 96 MET HG3 H 1.520 0.020 2 886 82 96 MET CA C 54.855 0.400 1 887 82 96 MET CB C 35.400 0.400 1 888 82 96 MET CG C 29.664 0.400 1 889 82 96 MET N N 127.447 0.400 1 890 83 97 ASN H H 7.753 0.020 1 891 83 97 ASN HA H 5.148 0.020 1 892 83 97 ASN HB2 H 3.135 0.020 2 893 83 97 ASN HB3 H 2.799 0.020 2 894 83 97 ASN HD21 H 7.374 0.020 2 895 83 97 ASN HD22 H 6.783 0.020 2 896 83 97 ASN C C 173.548 0.400 1 897 83 97 ASN CA C 51.248 0.400 1 898 83 97 ASN CB C 41.004 0.400 1 899 83 97 ASN N N 119.759 0.400 1 900 83 97 ASN ND2 N 113.065 0.400 1 901 84 98 SER H H 8.615 0.020 1 902 84 98 SER HA H 3.708 0.020 1 903 84 98 SER HB2 H 4.039 0.020 2 904 84 98 SER HB3 H 3.673 0.020 2 905 84 98 SER CA C 57.766 0.400 1 906 84 98 SER CB C 61.954 0.400 1 907 84 98 SER N N 111.195 0.400 1 908 85 99 LEU H H 8.304 0.020 1 909 85 99 LEU HA H 4.035 0.020 1 910 85 99 LEU HB2 H 1.400 0.020 2 911 85 99 LEU HB3 H 1.320 0.020 2 912 85 99 LEU HG H 1.405 0.020 1 913 85 99 LEU HD1 H 0.897 0.020 2 914 85 99 LEU HD2 H 0.551 0.020 2 915 85 99 LEU C C 176.835 0.400 1 916 85 99 LEU CA C 56.429 0.400 1 917 85 99 LEU CB C 42.910 0.400 1 918 85 99 LEU CG C 27.947 0.400 1 919 85 99 LEU CD1 C 24.371 0.400 1 920 85 99 LEU CD2 C 27.098 0.400 1 921 85 99 LEU N N 119.332 0.400 1 922 86 100 SER H H 9.749 0.020 1 923 86 100 SER HA H 5.106 0.020 1 924 86 100 SER HB2 H 4.102 0.020 2 925 86 100 SER HB3 H 3.823 0.020 2 926 86 100 SER CA C 55.633 0.400 1 927 86 100 SER CB C 65.856 0.400 1 928 86 100 SER N N 119.549 0.400 1 929 87 101 PRO HA H 4.430 0.020 1 930 87 101 PRO HB2 H 2.506 0.020 2 931 87 101 PRO HB3 H 1.963 0.020 2 932 87 101 PRO HG2 H 2.249 0.020 2 933 87 101 PRO HG3 H 1.800 0.020 2 934 87 101 PRO HD2 H 3.886 0.020 2 935 87 101 PRO HD3 H 3.667 0.020 2 936 87 101 PRO CA C 66.196 0.400 1 937 87 101 PRO CB C 31.971 0.400 1 938 87 101 PRO CG C 28.569 0.400 1 939 87 101 PRO CD C 51.209 0.400 1 940 88 102 GLY C C 174.538 0.400 1 941 88 102 GLY CA C 46.169 0.400 1 942 89 103 ASP H H 8.725 0.020 1 943 89 103 ASP HA H 4.869 0.020 1 944 89 103 ASP HB2 H 3.018 0.020 2 945 89 103 ASP HB3 H 2.857 0.020 2 946 89 103 ASP C C 176.708 0.400 1 947 89 103 ASP CA C 54.904 0.400 1 948 89 103 ASP CB C 42.784 0.400 1 949 89 103 ASP N N 118.326 0.400 1 950 90 104 THR H H 7.723 0.020 1 951 90 104 THR HA H 4.400 0.020 1 952 90 104 THR HB H 4.378 0.020 1 953 90 104 THR HG2 H 1.562 0.020 1 954 90 104 THR C C 174.524 0.400 1 955 90 104 THR CA C 64.756 0.400 1 956 90 104 THR CB C 70.058 0.400 1 957 90 104 THR N N 120.450 0.400 1 958 91 105 ALA H H 9.282 0.020 1 959 91 105 ALA HA H 4.499 0.020 1 960 91 105 ALA HB H 1.258 0.020 1 961 91 105 ALA C C 175.775 0.400 1 962 91 105 ALA CA C 53.017 0.400 1 963 91 105 ALA CB C 21.858 0.400 1 964 91 105 ALA N N 128.673 0.400 1 965 92 106 MET H H 7.594 0.020 1 966 92 106 MET HA H 4.952 0.020 1 967 92 106 MET HB2 H 2.097 0.020 2 968 92 106 MET HB3 H 1.909 0.020 2 969 92 106 MET HG2 H 2.526 0.020 2 970 92 106 MET HG3 H 2.526 0.020 2 971 92 106 MET C C 175.740 0.400 1 972 92 106 MET CA C 54.569 0.400 1 973 92 106 MET CB C 33.389 0.400 1 974 92 106 MET CG C 32.208 0.400 1 975 92 106 MET N N 117.993 0.400 1 976 93 107 TYR H H 9.338 0.020 1 977 93 107 TYR HA H 5.475 0.020 1 978 93 107 TYR HB2 H 3.056 0.020 2 979 93 107 TYR HB3 H 2.901 0.020 2 980 93 107 TYR HD1 H 6.927 0.020 1 981 93 107 TYR HD2 H 6.927 0.020 1 982 93 107 TYR C C 175.004 0.400 1 983 93 107 TYR CA C 57.780 0.400 1 984 93 107 TYR CB C 40.959 0.400 1 985 93 107 TYR N N 126.087 0.400 1 986 94 108 TYR H H 9.637 0.020 1 987 94 108 TYR HA H 5.326 0.020 1 988 94 108 TYR HB2 H 3.298 0.020 2 989 94 108 TYR HB3 H 2.848 0.020 2 990 94 108 TYR HD1 H 6.883 0.020 1 991 94 108 TYR HD2 H 6.883 0.020 1 992 94 108 TYR HE1 H 6.621 0.020 1 993 94 108 TYR HE2 H 6.621 0.020 1 994 94 108 TYR CA C 56.054 0.400 1 995 94 108 TYR CB C 44.231 0.400 1 996 94 108 TYR N N 118.631 0.400 1 997 95 109 CYS C C 171.943 0.400 1 998 95 109 CYS CA C 52.951 0.400 1 999 95 109 CYS CB C 46.237 0.400 1 1000 96 110 ASN H H 8.464 0.020 1 1001 96 110 ASN HA H 4.799 0.020 1 1002 96 110 ASN HB2 H 1.271 0.020 2 1003 96 110 ASN HB3 H 1.271 0.020 2 1004 96 110 ASN C C 172.820 0.400 1 1005 96 110 ASN CA C 51.144 0.400 1 1006 96 110 ASN CB C 43.471 0.400 1 1007 96 110 ASN N N 120.720 0.400 1 1008 97 111 THR H H 8.384 0.020 1 1009 97 111 THR HA H 4.990 0.020 1 1010 97 111 THR HB H 4.229 0.020 1 1011 97 111 THR HG2 H 1.035 0.020 1 1012 97 111 THR C C 172.413 0.400 1 1013 97 111 THR CA C 58.722 0.400 1 1014 97 111 THR CB C 70.908 0.400 1 1015 97 111 THR N N 111.953 0.400 1 1016 98 112 ASP H H 8.632 0.020 1 1017 98 112 ASP HA H 4.837 0.020 1 1018 98 112 ASP HB2 H 2.410 0.020 2 1019 98 112 ASP HB3 H 2.222 0.020 2 1020 98 112 ASP C C 174.456 0.400 1 1021 98 112 ASP CA C 51.678 0.400 1 1022 98 112 ASP CB C 45.136 0.400 1 1023 98 112 ASP N N 120.061 0.400 1 1024 99 113 LEU H H 8.383 0.020 1 1025 99 113 LEU HA H 3.950 0.020 1 1026 99 113 LEU HB2 H 1.931 0.020 2 1027 99 113 LEU HB3 H 1.633 0.020 2 1028 99 113 LEU HG H 1.394 0.020 1 1029 99 113 LEU HD1 H 0.827 0.020 2 1030 99 113 LEU HD2 H 0.791 0.020 2 1031 99 113 LEU C C 177.128 0.400 1 1032 99 113 LEU CA C 55.931 0.400 1 1033 99 113 LEU CB C 38.968 0.400 1 1034 99 113 LEU CG C 27.166 0.400 1 1035 99 113 LEU CD1 C 25.851 0.400 1 1036 99 113 LEU CD2 C 23.126 0.400 1 1037 99 113 LEU N N 114.960 0.400 1 1038 100 114 CYS H H 8.871 0.020 1 1039 100 114 CYS HA H 4.795 0.020 1 1040 100 114 CYS HB2 H 3.074 0.020 2 1041 100 114 CYS HB3 H 2.575 0.020 2 1042 100 114 CYS CA C 55.089 0.400 1 1043 100 114 CYS CB C 40.506 0.400 1 1044 100 114 CYS N N 117.763 0.400 1 1045 101 115 PRO HA H 4.324 0.020 1 1046 101 115 PRO HG2 H 2.148 0.020 2 1047 101 115 PRO HG3 H 1.952 0.020 2 1048 101 115 PRO HD2 H 3.845 0.020 2 1049 101 115 PRO HD3 H 3.845 0.020 2 1050 101 115 PRO CG C 28.331 0.400 1 1051 101 115 PRO CD C 50.231 0.400 1 1052 102 116 TRP HD1 H 7.160 0.020 1 1053 102 116 TRP HE1 H 9.930 0.020 1 1054 102 116 TRP HZ2 H 7.420 0.020 1 1055 102 116 TRP NE1 N 128.288 0.400 1 1056 107 121 THR C C 171.175 0.400 1 1057 107 121 THR CA C 60.398 0.400 1 1058 107 121 THR CB C 69.941 0.400 1 1059 108 122 TRP H H 8.247 0.020 1 1060 108 122 TRP HA H 5.162 0.020 1 1061 108 122 TRP HB2 H 3.543 0.020 2 1062 108 122 TRP HB3 H 2.946 0.020 2 1063 108 122 TRP HD1 H 7.219 0.020 1 1064 108 122 TRP HE1 H 9.950 0.020 1 1065 108 122 TRP HE3 H 7.238 0.020 1 1066 108 122 TRP HZ2 H 6.884 0.020 1 1067 108 122 TRP HZ3 H 6.083 0.020 1 1068 108 122 TRP HH2 H 5.108 0.020 1 1069 108 122 TRP C C 178.223 0.400 1 1070 108 122 TRP CA C 57.001 0.400 1 1071 108 122 TRP CB C 33.881 0.400 1 1072 108 122 TRP N N 120.030 0.400 1 1073 108 122 TRP NE1 N 130.233 0.400 1 1074 109 123 GLY H H 8.826 0.020 1 1075 109 123 GLY HA2 H 4.997 0.020 2 1076 109 123 GLY HA3 H 4.611 0.020 2 1077 109 123 GLY C C 174.244 0.400 1 1078 109 123 GLY CA C 45.281 0.400 1 1079 109 123 GLY N N 110.383 0.400 1 1080 110 124 GLN H H 8.905 0.020 1 1081 110 124 GLN HA H 4.613 0.020 1 1082 110 124 GLN HB2 H 2.435 0.020 2 1083 110 124 GLN HB3 H 2.290 0.020 2 1084 110 124 GLN HG2 H 2.688 0.020 2 1085 110 124 GLN HG3 H 2.688 0.020 2 1086 110 124 GLN HE21 H 7.770 0.020 2 1087 110 124 GLN HE22 H 6.988 0.020 2 1088 110 124 GLN C C 177.502 0.400 1 1089 110 124 GLN CA C 56.797 0.400 1 1090 110 124 GLN CB C 30.600 0.400 1 1091 110 124 GLN CG C 34.412 0.400 1 1092 110 124 GLN N N 117.358 0.400 1 1093 110 124 GLN NE2 N 112.578 0.400 1 1094 111 125 GLY H H 9.485 0.020 1 1095 111 125 GLY HA3 H 3.769 0.020 2 1096 111 125 GLY CA C 44.577 0.400 1 1097 111 125 GLY N N 111.750 0.400 1 1098 112 126 THR H H 8.943 0.020 1 1099 112 126 THR HA H 4.704 0.020 1 1100 112 126 THR HB H 3.869 0.020 1 1101 112 126 THR HG2 H 1.139 0.020 1 1102 112 126 THR C C 171.774 0.400 1 1103 112 126 THR CA C 60.739 0.400 1 1104 112 126 THR CB C 70.854 0.400 1 1105 112 126 THR CG2 C 20.233 0.400 1 1106 112 126 THR N N 117.265 0.400 1 1107 113 127 GLN H H 8.499 0.020 1 1108 113 127 GLN HA H 4.589 0.020 1 1109 113 127 GLN HB2 H 2.196 0.020 2 1110 113 127 GLN HB3 H 2.005 0.020 2 1111 113 127 GLN HE21 H 6.853 0.020 2 1112 113 127 GLN HE22 H 6.740 0.020 2 1113 113 127 GLN C C 175.614 0.400 1 1114 113 127 GLN CA C 56.930 0.400 1 1115 113 127 GLN CB C 29.857 0.400 1 1116 113 127 GLN N N 131.138 0.400 1 1117 113 127 GLN NE2 N 111.718 0.400 1 1118 114 128 VAL H H 8.821 0.020 1 1119 114 128 VAL HA H 4.608 0.020 1 1120 114 128 VAL HB H 2.457 0.020 1 1121 114 128 VAL HG1 H 0.652 0.020 2 1122 114 128 VAL HG2 H 0.605 0.020 2 1123 114 128 VAL C C 174.927 0.400 1 1124 114 128 VAL CA C 62.038 0.400 1 1125 114 128 VAL CB C 34.290 0.400 1 1126 114 128 VAL CG1 C 20.163 0.400 1 1127 114 128 VAL CG2 C 22.893 0.400 1 1128 114 128 VAL N N 128.417 0.400 1 1129 115 129 THR H H 8.627 0.020 1 1130 115 129 THR HA H 4.663 0.020 1 1131 115 129 THR HB H 3.981 0.020 1 1132 115 129 THR HG2 H 1.172 0.020 1 1133 115 129 THR C C 172.244 0.400 1 1134 115 129 THR CA C 62.046 0.400 1 1135 115 129 THR CB C 70.609 0.400 1 1136 115 129 THR CG2 C 22.069 0.400 1 1137 115 129 THR N N 124.838 0.400 1 1138 116 130 VAL H H 8.481 0.020 1 1139 116 130 VAL HA H 4.837 0.020 1 1140 116 130 VAL HB H 1.872 0.020 1 1141 116 130 VAL HG1 H 0.656 0.020 2 1142 116 130 VAL HG2 H 0.470 0.020 2 1143 116 130 VAL C C 175.812 0.400 1 1144 116 130 VAL CA C 60.102 0.400 1 1145 116 130 VAL CB C 32.549 0.400 1 1146 116 130 VAL CG1 C 21.095 0.400 1 1147 116 130 VAL CG2 C 20.302 0.400 1 1148 116 130 VAL N N 128.646 0.400 1 1149 117 131 SER H H 8.550 0.020 1 1150 117 131 SER HA H 4.636 0.020 1 1151 117 131 SER HB2 H 3.870 0.020 2 1152 117 131 SER HB3 H 3.870 0.020 2 1153 117 131 SER C C 173.199 0.400 1 1154 117 131 SER CA C 57.868 0.400 1 1155 117 131 SER CB C 65.052 0.400 1 1156 117 131 SER N N 122.865 0.400 1 1157 118 132 SER H H 8.154 0.020 1 1158 118 132 SER HA H 4.310 0.020 1 1159 118 132 SER HB2 H 3.867 0.020 2 1160 118 132 SER HB3 H 3.867 0.020 2 1161 118 132 SER CA C 60.632 0.400 1 1162 118 132 SER CB C 64.915 0.400 1 1163 118 132 SER N N 121.756 0.400 1 stop_ save_