data_25324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of ligand-free OAA ; _BMRB_accession_number 25324 _BMRB_flat_file_name bmr25324.str _Entry_type original _Submission_date 2014-11-10 _Accession_date 2014-11-10 _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 Lee Donghan . . 2 Carneiro Marta G. . 3 Koharudin Leonardus M.I. . 4 Griesinger Christian . . 5 Gronenborn Angela M. . 6 Ban David . . 7 Sabo 'T. Michael' . . 8 Trigo-Mourino Pablo . . 9 Mazur Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 717 "13C chemical shifts" 511 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-20 original BMRB . stop_ _Original_release_date 2015-04-20 save_ ############################# # Citation for this entry # ############################# save_CS _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sampling of glycan-bound conformers by the anti-HIV lectin Oscillatoria agardhii agglutinin in the absence of sugar ; _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 Carneiro Marta G. . 2 Koharudin Leonardus M.I. . 3 Ban David . . 4 Sabo 'T. Michael' . . 5 Trigo-Mourino Pablo . . 6 Mazur Adam . . 7 Griesinger Christian . . 8 Gronenborn Angela M. . 9 Lee Donghan . . 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 'ligand-free OAA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 27843.732 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; ALYNVENQWGGSSAPWNEGG QWEIGSRSDQNVVAINVESG DDGQTLNGTMTYAGEGPIGF RATLLGNNSYEVENQWGGDS APWHSGGNWILGSRENQNVV AINVESGDDGQTLNGTMTYA GEGPIGFKGTLT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 LEU 3 4 TYR 4 5 ASN 5 6 VAL 6 7 GLU 7 8 ASN 8 9 GLN 9 10 TRP 10 11 GLY 11 12 GLY 12 13 SER 13 14 SER 14 15 ALA 15 16 PRO 16 17 TRP 17 18 ASN 18 19 GLU 19 20 GLY 20 21 GLY 21 22 GLN 22 23 TRP 23 24 GLU 24 25 ILE 25 26 GLY 26 27 SER 27 28 ARG 28 29 SER 29 30 ASP 30 31 GLN 31 32 ASN 32 33 VAL 33 34 VAL 34 35 ALA 35 36 ILE 36 37 ASN 37 38 VAL 38 39 GLU 39 40 SER 40 41 GLY 41 42 ASP 42 43 ASP 43 44 GLY 44 45 GLN 45 46 THR 46 47 LEU 47 48 ASN 48 49 GLY 49 50 THR 50 51 MET 51 52 THR 52 53 TYR 53 54 ALA 54 55 GLY 55 56 GLU 56 57 GLY 57 58 PRO 58 59 ILE 59 60 GLY 60 61 PHE 61 62 ARG 62 63 ALA 63 64 THR 64 65 LEU 65 66 LEU 66 67 GLY 67 68 ASN 68 69 ASN 69 70 SER 70 71 TYR 71 72 GLU 72 73 VAL 73 74 GLU 74 75 ASN 75 76 GLN 76 77 TRP 77 78 GLY 78 79 GLY 79 80 ASP 80 81 SER 81 82 ALA 82 83 PRO 83 84 TRP 84 85 HIS 85 86 SER 86 87 GLY 87 88 GLY 88 89 ASN 89 90 TRP 90 91 ILE 91 92 LEU 92 93 GLY 93 94 SER 94 95 ARG 95 96 GLU 96 97 ASN 97 98 GLN 98 99 ASN 99 100 VAL 100 101 VAL 101 102 ALA 102 103 ILE 103 104 ASN 104 105 VAL 105 106 GLU 106 107 SER 107 108 GLY 108 109 ASP 109 110 ASP 110 111 GLY 111 112 GLN 112 113 THR 113 114 LEU 114 115 ASN 115 116 GLY 116 117 THR 117 118 MET 118 119 THR 119 120 TYR 120 121 ALA 121 122 GLY 122 123 GLU 123 124 GLY 124 125 PRO 125 126 ILE 126 127 GLY 127 128 PHE 128 129 LYS 129 130 GLY 130 131 THR 131 132 LEU 132 133 THR 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 $entity cyanobacteria 1160 Bacteria . Planktothrix agardhii 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 . PET26B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'liquid crystal' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 500 uM '[U-100% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' N-octylpentaoxyethylene 5 '% w/w (C8E5/water)' 'natural abundance' octanol 0.87 'molar ratio C8E5/octanol' 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.772 internal indirect . . . 0.25144953 water H 1 protons ppm 4.772 internal direct . . . 1.0 water N 15 protons ppm 4.772 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 2 1 ALA HA H 3.978 0.020 1 2 2 1 ALA HB H 1.502 0.020 1 3 2 1 ALA C C 172.190 0.3 1 4 2 1 ALA CA C 51.103 0.3 1 5 2 1 ALA CB C 19.865 0.3 1 6 3 2 LEU H H 8.711 0.020 1 7 3 2 LEU HA H 5.157 0.020 1 8 3 2 LEU HB2 H 1.547 0.020 2 9 3 2 LEU HB3 H 1.475 0.020 2 10 3 2 LEU HG H 1.501 0.020 1 11 3 2 LEU HD1 H 0.896 0.020 2 12 3 2 LEU HD2 H 0.834 0.020 2 13 3 2 LEU C C 175.786 0.3 1 14 3 2 LEU CA C 54.284 0.3 1 15 3 2 LEU CB C 43.330 0.3 1 16 3 2 LEU CG C 26.831 0.3 1 17 3 2 LEU CD1 C 24.157 0.3 1 18 3 2 LEU CD2 C 24.189 0.3 1 19 3 2 LEU N N 123.202 0.3 1 20 4 3 TYR H H 9.142 0.020 1 21 4 3 TYR HA H 5.024 0.020 1 22 4 3 TYR HB2 H 2.437 0.020 2 23 4 3 TYR HB3 H 2.198 0.020 2 24 4 3 TYR HD1 H 6.692 0.020 1 25 4 3 TYR HD2 H 6.692 0.020 1 26 4 3 TYR HE1 H 6.656 0.020 1 27 4 3 TYR HE2 H 6.656 0.020 1 28 4 3 TYR C C 175.953 0.3 1 29 4 3 TYR CA C 56.377 0.3 1 30 4 3 TYR CB C 41.655 0.3 1 31 4 3 TYR CD1 C 131.853 0.3 1 32 4 3 TYR CE1 C 118.210 0.3 1 33 4 3 TYR N N 120.906 0.3 1 34 5 4 ASN H H 8.787 0.020 1 35 5 4 ASN HA H 5.116 0.020 1 36 5 4 ASN HB2 H 2.626 0.020 1 37 5 4 ASN HB3 H 2.626 0.020 1 38 5 4 ASN HD21 H 7.734 0.020 1 39 5 4 ASN HD22 H 7.096 0.020 1 40 5 4 ASN C C 174.953 0.3 1 41 5 4 ASN CA C 52.947 0.3 1 42 5 4 ASN CB C 38.891 0.3 1 43 5 4 ASN N N 120.496 0.3 1 44 5 4 ASN ND2 N 114.076 0.3 1 45 6 5 VAL H H 8.806 0.020 1 46 6 5 VAL HA H 4.362 0.020 1 47 6 5 VAL HB H 1.269 0.020 1 48 6 5 VAL HG1 H -0.298 0.020 2 49 6 5 VAL HG2 H -0.383 0.020 2 50 6 5 VAL C C 174.955 0.3 1 51 6 5 VAL CA C 61.433 0.3 1 52 6 5 VAL CB C 33.331 0.3 1 53 6 5 VAL CG1 C 20.674 0.3 1 54 6 5 VAL CG2 C 20.616 0.3 1 55 6 5 VAL N N 127.428 0.3 1 56 7 6 GLU H H 8.800 0.020 1 57 7 6 GLU HA H 4.982 0.020 1 58 7 6 GLU HB2 H 1.684 0.020 1 59 7 6 GLU HB3 H 1.684 0.020 1 60 7 6 GLU HG2 H 2.050 0.020 1 61 7 6 GLU HG3 H 2.050 0.020 1 62 7 6 GLU C C 174.551 0.3 1 63 7 6 GLU CA C 53.789 0.3 1 64 7 6 GLU CB C 34.567 0.3 1 65 7 6 GLU CG C 35.740 0.3 1 66 7 6 GLU N N 124.355 0.3 1 67 8 7 ASN H H 9.320 0.020 1 68 8 7 ASN HA H 6.041 0.020 1 69 8 7 ASN HB2 H 2.869 0.020 2 70 8 7 ASN HB3 H 2.565 0.020 2 71 8 7 ASN HD21 H 8.015 0.020 1 72 8 7 ASN HD22 H 5.804 0.020 1 73 8 7 ASN C C 172.709 0.3 1 74 8 7 ASN CA C 51.617 0.3 1 75 8 7 ASN CB C 45.585 0.3 1 76 8 7 ASN N N 116.231 0.3 1 77 8 7 ASN ND2 N 105.455 0.3 1 78 9 8 GLN H H 6.887 0.020 1 79 9 8 GLN HA H 4.174 0.020 1 80 9 8 GLN HB2 H 0.831 0.020 2 81 9 8 GLN HB3 H -0.797 0.020 2 82 9 8 GLN HG2 H 1.189 0.020 2 83 9 8 GLN HG3 H 1.053 0.020 2 84 9 8 GLN HE21 H 7.373 0.020 1 85 9 8 GLN HE22 H 5.876 0.020 1 86 9 8 GLN C C 173.454 0.3 1 87 9 8 GLN CA C 53.960 0.3 1 88 9 8 GLN CB C 30.691 0.3 1 89 9 8 GLN CG C 33.195 0.3 1 90 9 8 GLN N N 120.762 0.3 1 91 9 8 GLN NE2 N 113.656 0.3 1 92 10 9 TRP H H 8.518 0.020 1 93 10 9 TRP HA H 4.988 0.020 1 94 10 9 TRP HB2 H 3.365 0.020 2 95 10 9 TRP HB3 H 3.237 0.020 2 96 10 9 TRP HD1 H 7.140 0.020 1 97 10 9 TRP HE1 H 10.281 0.020 1 98 10 9 TRP HE3 H 7.446 0.020 1 99 10 9 TRP HZ2 H 7.447 0.020 1 100 10 9 TRP HZ3 H 7.079 0.020 1 101 10 9 TRP HH2 H 7.232 0.020 1 102 10 9 TRP C C 175.281 0.3 1 103 10 9 TRP CA C 56.293 0.3 1 104 10 9 TRP CB C 29.742 0.3 1 105 10 9 TRP CD1 C 127.037 0.3 1 106 10 9 TRP CE3 C 120.073 0.3 1 107 10 9 TRP CZ2 C 114.898 0.3 1 108 10 9 TRP CZ3 C 121.633 0.3 1 109 10 9 TRP CH2 C 124.424 0.3 1 110 10 9 TRP N N 127.775 0.3 1 111 10 9 TRP NE1 N 130.415 0.3 1 112 11 10 GLY H H 8.461 0.020 1 113 11 10 GLY HA2 H 4.085 0.020 2 114 11 10 GLY HA3 H 3.773 0.020 2 115 11 10 GLY C C 174.733 0.3 1 116 11 10 GLY CA C 44.836 0.3 1 117 11 10 GLY N N 107.838 0.3 1 118 12 11 GLY H H 8.138 0.020 1 119 12 11 GLY HA2 H 4.395 0.020 2 120 12 11 GLY HA3 H 3.750 0.020 2 121 12 11 GLY C C 174.133 0.3 1 122 12 11 GLY CA C 43.789 0.3 1 123 12 11 GLY N N 109.696 0.3 1 124 13 12 SER H H 8.215 0.020 1 125 13 12 SER HA H 4.092 0.020 1 126 13 12 SER HB2 H 3.972 0.020 2 127 13 12 SER HB3 H 3.898 0.020 2 128 13 12 SER C C 175.622 0.3 1 129 13 12 SER CA C 60.494 0.3 1 130 13 12 SER CB C 63.028 0.3 1 131 13 12 SER N N 111.308 0.3 1 132 14 13 SER H H 8.213 0.020 1 133 14 13 SER HA H 4.566 0.020 1 134 14 13 SER HB2 H 3.910 0.020 2 135 14 13 SER HB3 H 3.850 0.020 2 136 14 13 SER C C 173.532 0.3 1 137 14 13 SER CA C 57.317 0.3 1 138 14 13 SER CB C 63.230 0.3 1 139 14 13 SER N N 115.290 0.3 1 140 15 14 ALA H H 7.308 0.020 1 141 15 14 ALA HA H 4.403 0.020 1 142 15 14 ALA HB H 1.244 0.020 1 143 15 14 ALA CA C 50.464 0.3 1 144 15 14 ALA CB C 18.229 0.3 1 145 15 14 ALA N N 126.470 0.3 1 146 16 15 PRO HA H 4.409 0.020 1 147 16 15 PRO HB2 H 2.299 0.020 2 148 16 15 PRO HB3 H 1.752 0.020 2 149 16 15 PRO HG2 H 1.956 0.020 1 150 16 15 PRO HG3 H 1.956 0.020 1 151 16 15 PRO HD2 H 3.734 0.020 2 152 16 15 PRO HD3 H 3.531 0.020 2 153 16 15 PRO C C 175.627 0.3 1 154 16 15 PRO CA C 62.392 0.3 1 155 16 15 PRO CB C 32.137 0.3 1 156 16 15 PRO CG C 27.240 0.3 1 157 16 15 PRO CD C 50.071 0.3 1 158 17 16 TRP H H 8.380 0.020 1 159 17 16 TRP HA H 4.318 0.020 1 160 17 16 TRP HB2 H 2.974 0.020 2 161 17 16 TRP HB3 H 2.844 0.020 2 162 17 16 TRP HD1 H 7.224 0.020 1 163 17 16 TRP HE1 H 10.025 0.020 1 164 17 16 TRP HE3 H 6.917 0.020 1 165 17 16 TRP HZ2 H 7.369 0.020 1 166 17 16 TRP HZ3 H 6.602 0.020 1 167 17 16 TRP HH2 H 6.970 0.020 1 168 17 16 TRP C C 175.951 0.3 1 169 17 16 TRP CA C 56.915 0.3 1 170 17 16 TRP CB C 29.409 0.3 1 171 17 16 TRP CD1 C 127.083 0.3 1 172 17 16 TRP CE3 C 119.113 0.3 1 173 17 16 TRP CZ2 C 115.518 0.3 1 174 17 16 TRP CZ3 C 121.859 0.3 1 175 17 16 TRP CH2 C 123.481 0.3 1 176 17 16 TRP N N 120.228 0.3 1 177 17 16 TRP NE1 N 129.795 0.3 1 178 18 17 ASN H H 9.094 0.020 1 179 18 17 ASN HA H 5.086 0.020 1 180 18 17 ASN HB2 H 2.743 0.020 2 181 18 17 ASN HB3 H 2.338 0.020 2 182 18 17 ASN HD21 H 6.448 0.020 1 183 18 17 ASN HD22 H 6.116 0.020 1 184 18 17 ASN C C 174.793 0.3 1 185 18 17 ASN CA C 51.601 0.3 1 186 18 17 ASN CB C 42.648 0.3 1 187 18 17 ASN N N 120.663 0.3 1 188 18 17 ASN ND2 N 113.295 0.3 1 189 19 18 GLU H H 9.013 0.020 1 190 19 18 GLU HA H 4.139 0.020 1 191 19 18 GLU HB2 H 2.230 0.020 1 192 19 18 GLU HB3 H 2.230 0.020 1 193 19 18 GLU HG2 H 2.505 0.020 1 194 19 18 GLU HG3 H 2.505 0.020 1 195 19 18 GLU C C 176.869 0.3 1 196 19 18 GLU CA C 58.600 0.3 1 197 19 18 GLU CB C 29.382 0.3 1 198 19 18 GLU CG C 35.406 0.3 1 199 19 18 GLU N N 122.202 0.3 1 200 20 19 GLY H H 8.926 0.020 1 201 20 19 GLY HA2 H 4.777 0.020 2 202 20 19 GLY HA3 H 3.330 0.020 2 203 20 19 GLY C C 174.878 0.3 1 204 20 19 GLY CA C 44.995 0.3 1 205 20 19 GLY N N 112.893 0.3 1 206 21 20 GLY H H 8.258 0.020 1 207 21 20 GLY HA2 H 4.529 0.020 2 208 21 20 GLY HA3 H 4.059 0.020 2 209 21 20 GLY C C 171.623 0.3 1 210 21 20 GLY CA C 44.398 0.3 1 211 21 20 GLY N N 110.354 0.3 1 212 22 21 GLN H H 8.564 0.020 1 213 22 21 GLN HA H 5.677 0.020 1 214 22 21 GLN HB2 H 2.125 0.020 2 215 22 21 GLN HB3 H 2.015 0.020 2 216 22 21 GLN HG2 H 2.457 0.020 2 217 22 21 GLN HG3 H 2.378 0.020 2 218 22 21 GLN HE21 H 7.766 0.020 1 219 22 21 GLN HE22 H 6.922 0.020 1 220 22 21 GLN C C 175.957 0.3 1 221 22 21 GLN CA C 54.944 0.3 1 222 22 21 GLN CB C 31.085 0.3 1 223 22 21 GLN CG C 34.717 0.3 1 224 22 21 GLN N N 117.541 0.3 1 225 22 21 GLN NE2 N 112.588 0.3 1 226 23 22 TRP H H 9.347 0.020 1 227 23 22 TRP HA H 5.199 0.020 1 228 23 22 TRP HB2 H 3.933 0.020 2 229 23 22 TRP HB3 H 2.799 0.020 2 230 23 22 TRP HD1 H 7.015 0.020 1 231 23 22 TRP HE1 H 9.801 0.020 1 232 23 22 TRP HE3 H 7.672 0.020 1 233 23 22 TRP HZ2 H 7.730 0.020 1 234 23 22 TRP HZ3 H 6.891 0.020 1 235 23 22 TRP HH2 H 7.185 0.020 1 236 23 22 TRP CA C 54.531 0.3 1 237 23 22 TRP CB C 31.683 0.3 1 238 23 22 TRP CD1 C 125.690 0.3 1 239 23 22 TRP CE3 C 121.160 0.3 1 240 23 22 TRP CZ2 C 114.262 0.3 1 241 23 22 TRP CZ3 C 121.201 0.3 1 242 23 22 TRP CH2 C 125.701 0.3 1 243 23 22 TRP N N 127.208 0.3 1 244 23 22 TRP NE1 N 127.602 0.3 1 245 24 23 GLU H H 9.296 0.020 1 246 24 23 GLU HA H 5.508 0.020 1 247 24 23 GLU HB2 H 2.251 0.020 1 248 24 23 GLU HB3 H 2.251 0.020 1 249 24 23 GLU HG2 H 2.147 0.020 1 250 24 23 GLU HG3 H 2.147 0.020 1 251 24 23 GLU C C 174.222 0.3 1 252 24 23 GLU CA C 55.591 0.3 1 253 24 23 GLU CB C 30.615 0.3 1 254 24 23 GLU CG C 35.124 0.3 1 255 24 23 GLU N N 123.504 0.3 1 256 25 24 ILE H H 8.635 0.020 1 257 25 24 ILE HA H 3.436 0.020 1 258 25 24 ILE HB H 1.616 0.020 1 259 25 24 ILE HG12 H 0.902 0.020 1 260 25 24 ILE HG13 H 0.902 0.020 1 261 25 24 ILE HG2 H 0.330 0.020 1 262 25 24 ILE HD1 H 0.382 0.020 1 263 25 24 ILE C C 175.790 0.3 1 264 25 24 ILE CA C 59.627 0.3 1 265 25 24 ILE CB C 40.952 0.3 1 266 25 24 ILE CG1 C 27.016 0.3 1 267 25 24 ILE CG2 C 17.185 0.3 1 268 25 24 ILE CD1 C 12.385 0.3 1 269 25 24 ILE N N 123.447 0.3 1 270 26 25 GLY H H 3.381 0.020 1 271 26 25 GLY HA2 H 4.522 0.020 2 272 26 25 GLY HA3 H 3.268 0.020 2 273 26 25 GLY C C 172.122 0.3 1 274 26 25 GLY CA C 44.078 0.3 1 275 26 25 GLY N N 111.544 0.3 1 276 27 26 SER H H 8.212 0.020 1 277 27 26 SER HA H 4.876 0.020 1 278 27 26 SER HB2 H 4.174 0.020 2 279 27 26 SER HB3 H 3.999 0.020 2 280 27 26 SER C C 174.113 0.3 1 281 27 26 SER CA C 56.954 0.3 1 282 27 26 SER CB C 64.554 0.3 1 283 27 26 SER N N 112.279 0.3 1 284 28 27 ARG H H 7.849 0.020 1 285 28 27 ARG HA H 4.763 0.020 1 286 28 27 ARG HB2 H 1.869 0.020 1 287 28 27 ARG HB3 H 1.869 0.020 1 288 28 27 ARG HG2 H 1.250 0.020 1 289 28 27 ARG HG3 H 1.250 0.020 1 290 28 27 ARG HD2 H 2.681 0.020 1 291 28 27 ARG HD3 H 2.681 0.020 1 292 28 27 ARG HE H 6.454 0.020 1 293 28 27 ARG C C 176.119 0.3 1 294 28 27 ARG CA C 55.117 0.3 1 295 28 27 ARG CB C 31.830 0.3 1 296 28 27 ARG CG C 26.471 0.3 1 297 28 27 ARG CD C 43.204 0.3 1 298 28 27 ARG N N 120.872 0.3 1 299 28 27 ARG NE N 84.869 0.3 1 300 29 28 SER H H 8.892 0.020 1 301 29 28 SER HA H 4.192 0.020 1 302 29 28 SER HB2 H 3.866 0.020 1 303 29 28 SER HB3 H 3.866 0.020 1 304 29 28 SER C C 174.622 0.3 1 305 29 28 SER CA C 60.072 0.3 1 306 29 28 SER CB C 62.876 0.3 1 307 29 28 SER N N 118.985 0.3 1 308 30 29 ASP H H 8.441 0.020 1 309 30 29 ASP HA H 4.618 0.020 1 310 30 29 ASP HB2 H 2.738 0.020 2 311 30 29 ASP HB3 H 2.614 0.020 2 312 30 29 ASP C C 175.101 0.3 1 313 30 29 ASP CA C 53.052 0.3 1 314 30 29 ASP CB C 40.523 0.3 1 315 30 29 ASP N N 117.632 0.3 1 316 31 30 GLN H H 7.029 0.020 1 317 31 30 GLN HA H 4.485 0.020 1 318 31 30 GLN HB2 H 1.926 0.020 2 319 31 30 GLN HB3 H 1.564 0.020 2 320 31 30 GLN HG2 H 2.277 0.020 1 321 31 30 GLN HG3 H 2.277 0.020 1 322 31 30 GLN HE21 H 7.575 0.020 1 323 31 30 GLN HE22 H 6.867 0.020 1 324 31 30 GLN C C 173.453 0.3 1 325 31 30 GLN CA C 54.868 0.3 1 326 31 30 GLN CB C 33.249 0.3 1 327 31 30 GLN CG C 34.213 0.3 1 328 31 30 GLN N N 118.273 0.3 1 329 31 30 GLN NE2 N 112.991 0.3 1 330 32 31 ASN H H 8.713 0.020 1 331 32 31 ASN HA H 5.120 0.020 1 332 32 31 ASN HB2 H 2.902 0.020 2 333 32 31 ASN HB3 H 2.692 0.020 2 334 32 31 ASN HD21 H 7.473 0.020 1 335 32 31 ASN HD22 H 6.836 0.020 1 336 32 31 ASN C C 175.198 0.3 1 337 32 31 ASN CA C 51.869 0.3 1 338 32 31 ASN CB C 39.630 0.3 1 339 32 31 ASN N N 120.865 0.3 1 340 32 31 ASN ND2 N 111.560 0.3 1 341 33 32 VAL H H 8.542 0.020 1 342 33 32 VAL HA H 3.705 0.020 1 343 33 32 VAL HB H 1.714 0.020 1 344 33 32 VAL HG1 H 0.742 0.020 2 345 33 32 VAL HG2 H 0.624 0.020 2 346 33 32 VAL C C 174.950 0.3 1 347 33 32 VAL CA C 63.847 0.3 1 348 33 32 VAL CB C 32.350 0.3 1 349 33 32 VAL CG1 C 23.733 0.3 1 350 33 32 VAL CG2 C 21.926 0.3 1 351 33 32 VAL N N 122.111 0.3 1 352 34 33 VAL H H 8.744 0.020 1 353 34 33 VAL HA H 4.645 0.020 1 354 34 33 VAL HB H 2.522 0.020 1 355 34 33 VAL HG1 H 0.822 0.020 2 356 34 33 VAL HG2 H 0.651 0.020 2 357 34 33 VAL C C 175.574 0.3 1 358 34 33 VAL CA C 59.974 0.3 1 359 34 33 VAL CB C 33.029 0.3 1 360 34 33 VAL CG1 C 20.479 0.3 1 361 34 33 VAL CG2 C 18.170 0.3 1 362 34 33 VAL N N 113.282 0.3 1 363 35 34 ALA H H 7.677 0.020 1 364 35 34 ALA HA H 4.803 0.020 1 365 35 34 ALA HB H 1.472 0.020 1 366 35 34 ALA C C 175.947 0.3 1 367 35 34 ALA CA C 53.250 0.3 1 368 35 34 ALA CB C 21.628 0.3 1 369 35 34 ALA N N 122.102 0.3 1 370 36 35 ILE H H 8.126 0.020 1 371 36 35 ILE HA H 4.028 0.020 1 372 36 35 ILE HB H 1.363 0.020 1 373 36 35 ILE HG12 H 1.236 0.020 2 374 36 35 ILE HG13 H 0.717 0.020 2 375 36 35 ILE HG2 H 0.457 0.020 1 376 36 35 ILE HD1 H 0.592 0.020 1 377 36 35 ILE C C 173.116 0.3 1 378 36 35 ILE CA C 62.182 0.3 1 379 36 35 ILE CB C 42.485 0.3 1 380 36 35 ILE CG1 C 27.663 0.3 1 381 36 35 ILE CG2 C 17.891 0.3 1 382 36 35 ILE CD1 C 14.019 0.3 1 383 36 35 ILE N N 118.005 0.3 1 384 37 36 ASN H H 8.577 0.020 1 385 37 36 ASN HA H 5.681 0.020 1 386 37 36 ASN HB2 H 2.772 0.020 2 387 37 36 ASN HB3 H 2.580 0.020 2 388 37 36 ASN HD21 H 7.429 0.020 1 389 37 36 ASN HD22 H 6.626 0.020 1 390 37 36 ASN C C 174.854 0.3 1 391 37 36 ASN CA C 52.530 0.3 1 392 37 36 ASN CB C 38.853 0.3 1 393 37 36 ASN N N 125.632 0.3 1 394 37 36 ASN ND2 N 110.032 0.3 1 395 38 37 VAL H H 8.874 0.020 1 396 38 37 VAL HA H 5.203 0.020 1 397 38 37 VAL HB H 1.571 0.020 1 398 38 37 VAL HG1 H 0.017 0.020 2 399 38 37 VAL HG2 H 0.317 0.020 2 400 38 37 VAL C C 174.854 0.3 1 401 38 37 VAL CA C 57.980 0.3 1 402 38 37 VAL CB C 36.044 0.3 1 403 38 37 VAL CG1 C 21.104 0.3 1 404 38 37 VAL CG2 C 19.183 0.3 1 405 38 37 VAL N N 114.223 0.3 1 406 39 38 GLU H H 8.761 0.020 1 407 39 38 GLU HA H 5.082 0.020 1 408 39 38 GLU HB2 H 2.098 0.020 1 409 39 38 GLU HB3 H 2.098 0.020 1 410 39 38 GLU HG2 H 2.254 0.020 1 411 39 38 GLU HG3 H 2.254 0.020 1 412 39 38 GLU C C 174.548 0.3 1 413 39 38 GLU CA C 54.993 0.3 1 414 39 38 GLU CB C 33.578 0.3 1 415 39 38 GLU CG C 34.529 0.3 1 416 39 38 GLU N N 118.277 0.3 1 417 40 39 SER H H 8.500 0.020 1 418 40 39 SER HA H 5.265 0.020 1 419 40 39 SER HB2 H 4.184 0.020 2 420 40 39 SER HB3 H 3.675 0.020 2 421 40 39 SER C C 175.783 0.3 1 422 40 39 SER CA C 55.880 0.3 1 423 40 39 SER CB C 65.911 0.3 1 424 40 39 SER N N 114.960 0.3 1 425 41 40 GLY H H 9.533 0.020 1 426 41 40 GLY HA2 H 4.721 0.020 2 427 41 40 GLY HA3 H 3.714 0.020 2 428 41 40 GLY C C 174.119 0.3 1 429 41 40 GLY CA C 44.688 0.3 1 430 41 40 GLY N N 117.567 0.3 1 431 42 41 ASP H H 8.644 0.020 1 432 42 41 ASP HA H 4.800 0.020 1 433 42 41 ASP HB2 H 3.006 0.020 2 434 42 41 ASP HB3 H 2.390 0.020 2 435 42 41 ASP C C 176.121 0.3 1 436 42 41 ASP CA C 52.146 0.3 1 437 42 41 ASP CB C 39.354 0.3 1 438 42 41 ASP N N 122.141 0.3 1 439 43 42 ASP H H 9.111 0.020 1 440 43 42 ASP HA H 4.229 0.020 1 441 43 42 ASP HB2 H 2.969 0.020 2 442 43 42 ASP HB3 H 2.836 0.020 2 443 43 42 ASP C C 176.018 0.3 1 444 43 42 ASP CA C 55.249 0.3 1 445 43 42 ASP CB C 38.559 0.3 1 446 43 42 ASP N N 116.025 0.3 1 447 44 43 GLY H H 9.063 0.020 1 448 44 43 GLY HA2 H 4.202 0.020 2 449 44 43 GLY HA3 H 3.621 0.020 2 450 44 43 GLY C C 173.922 0.3 1 451 44 43 GLY CA C 45.301 0.3 1 452 44 43 GLY N N 104.263 0.3 1 453 45 44 GLN H H 7.356 0.020 1 454 45 44 GLN HA H 4.086 0.020 1 455 45 44 GLN HB2 H 2.105 0.020 2 456 45 44 GLN HB3 H 2.005 0.020 2 457 45 44 GLN HG2 H 2.476 0.020 2 458 45 44 GLN HG3 H 2.376 0.020 2 459 45 44 GLN HE21 H 7.442 0.020 1 460 45 44 GLN HE22 H 6.798 0.020 1 461 45 44 GLN C C 176.284 0.3 1 462 45 44 GLN CA C 58.118 0.3 1 463 45 44 GLN CB C 27.674 0.3 1 464 45 44 GLN CG C 33.793 0.3 1 465 45 44 GLN N N 121.691 0.3 1 466 45 44 GLN NE2 N 112.410 0.3 1 467 46 45 THR H H 10.123 0.020 1 468 46 45 THR HA H 5.355 0.020 1 469 46 45 THR HB H 4.120 0.020 1 470 46 45 THR HG2 H 1.232 0.020 1 471 46 45 THR C C 174.451 0.3 1 472 46 45 THR CA C 59.644 0.3 1 473 46 45 THR CB C 72.714 0.3 1 474 46 45 THR CG2 C 22.151 0.3 1 475 46 45 THR N N 111.843 0.3 1 476 47 46 LEU H H 8.364 0.020 1 477 47 46 LEU HA H 4.807 0.020 1 478 47 46 LEU HB2 H 1.412 0.020 2 479 47 46 LEU HB3 H 0.961 0.020 2 480 47 46 LEU HG H 1.376 0.020 1 481 47 46 LEU HD1 H 0.134 0.020 2 482 47 46 LEU HD2 H 0.474 0.020 2 483 47 46 LEU C C 175.487 0.3 1 484 47 46 LEU CA C 53.070 0.3 1 485 47 46 LEU CB C 48.003 0.3 1 486 47 46 LEU CG C 26.182 0.3 1 487 47 46 LEU CD1 C 25.317 0.3 1 488 47 46 LEU CD2 C 23.361 0.3 1 489 47 46 LEU N N 119.302 0.3 1 490 48 47 ASN H H 8.748 0.020 1 491 48 47 ASN HA H 5.729 0.020 1 492 48 47 ASN HB2 H 2.889 0.020 2 493 48 47 ASN HB3 H 2.763 0.020 2 494 48 47 ASN HD21 H 7.580 0.020 1 495 48 47 ASN HD22 H 6.870 0.020 1 496 48 47 ASN C C 174.460 0.3 1 497 48 47 ASN CA C 52.739 0.3 1 498 48 47 ASN CB C 43.413 0.3 1 499 48 47 ASN N N 116.844 0.3 1 500 48 47 ASN ND2 N 113.524 0.3 1 501 49 48 GLY H H 8.744 0.020 1 502 49 48 GLY HA2 H 5.223 0.020 2 503 49 48 GLY HA3 H 4.105 0.020 2 504 49 48 GLY C C 172.126 0.3 1 505 49 48 GLY CA C 46.491 0.3 1 506 49 48 GLY N N 109.417 0.3 1 507 50 49 THR H H 8.799 0.020 1 508 50 49 THR HA H 5.556 0.020 1 509 50 49 THR HB H 4.241 0.020 1 510 50 49 THR HG2 H 1.197 0.020 1 511 50 49 THR C C 171.790 0.3 1 512 50 49 THR CA C 59.371 0.3 1 513 50 49 THR CB C 72.799 0.3 1 514 50 49 THR CG2 C 20.285 0.3 1 515 50 49 THR N N 119.162 0.3 1 516 51 50 MET H H 9.062 0.020 1 517 51 50 MET HA H 4.886 0.020 1 518 51 50 MET HB2 H 1.728 0.020 1 519 51 50 MET HB3 H 1.728 0.020 1 520 51 50 MET HG2 H 2.357 0.020 2 521 51 50 MET HG3 H 2.147 0.020 2 522 51 50 MET HE H 1.531 0.020 1 523 51 50 MET C C 172.708 0.3 1 524 51 50 MET CA C 54.722 0.3 1 525 51 50 MET CB C 34.557 0.3 1 526 51 50 MET CG C 30.027 0.3 1 527 51 50 MET CE C 17.861 0.3 1 528 51 50 MET N N 115.232 0.3 1 529 52 51 THR H H 8.685 0.020 1 530 52 51 THR HA H 4.682 0.020 1 531 52 51 THR HB H 3.647 0.020 1 532 52 51 THR HG2 H 1.023 0.020 1 533 52 51 THR C C 173.952 0.3 1 534 52 51 THR CA C 61.395 0.3 1 535 52 51 THR CB C 71.734 0.3 1 536 52 51 THR CG2 C 22.587 0.3 1 537 52 51 THR N N 113.697 0.3 1 538 53 52 TYR H H 10.112 0.020 1 539 53 52 TYR HA H 4.800 0.020 1 540 53 52 TYR HB2 H 2.761 0.020 2 541 53 52 TYR HB3 H 2.538 0.020 2 542 53 52 TYR HD1 H 6.910 0.020 1 543 53 52 TYR HD2 H 6.910 0.020 1 544 53 52 TYR HE1 H 7.047 0.020 1 545 53 52 TYR HE2 H 7.047 0.020 1 546 53 52 TYR C C 175.214 0.3 1 547 53 52 TYR CA C 58.881 0.3 1 548 53 52 TYR CB C 40.512 0.3 1 549 53 52 TYR CD1 C 132.880 0.3 1 550 53 52 TYR CE1 C 118.386 0.3 1 551 53 52 TYR N N 129.086 0.3 1 552 54 53 ALA H H 8.704 0.020 1 553 54 53 ALA HA H 4.002 0.020 1 554 54 53 ALA HB H 1.417 0.020 1 555 54 53 ALA C C 178.285 0.3 1 556 54 53 ALA CA C 53.971 0.3 1 557 54 53 ALA CB C 18.717 0.3 1 558 54 53 ALA N N 119.947 0.3 1 559 55 54 GLY H H 8.745 0.020 1 560 55 54 GLY HA2 H 4.202 0.020 2 561 55 54 GLY HA3 H 3.714 0.020 2 562 55 54 GLY C C 173.903 0.3 1 563 55 54 GLY CA C 45.016 0.3 1 564 55 54 GLY N N 110.940 0.3 1 565 56 55 GLU H H 8.039 0.020 1 566 56 55 GLU HA H 4.709 0.020 1 567 56 55 GLU HB2 H 2.392 0.020 1 568 56 55 GLU HB3 H 2.392 0.020 1 569 56 55 GLU HG2 H 2.174 0.020 2 570 56 55 GLU HG3 H 1.980 0.020 2 571 56 55 GLU C C 175.906 0.3 1 572 56 55 GLU CA C 54.423 0.3 1 573 56 55 GLU CB C 32.824 0.3 1 574 56 55 GLU CG C 36.333 0.3 1 575 56 55 GLU N N 120.073 0.3 1 576 57 56 GLY H H 7.937 0.020 1 577 57 56 GLY HA2 H 4.557 0.020 2 578 57 56 GLY HA3 H 3.789 0.020 2 579 57 56 GLY CA C 43.802 0.3 1 580 57 56 GLY N N 105.298 0.3 1 581 58 57 PRO HA H 4.934 0.020 1 582 58 57 PRO HB2 H 2.089 0.020 2 583 58 57 PRO HB3 H 1.752 0.020 2 584 58 57 PRO HG2 H 2.045 0.020 2 585 58 57 PRO HG3 H 1.956 0.020 2 586 58 57 PRO HD2 H 3.626 0.020 1 587 58 57 PRO HD3 H 3.626 0.020 1 588 58 57 PRO C C 177.785 0.3 1 589 58 57 PRO CA C 63.132 0.3 1 590 58 57 PRO CB C 31.840 0.3 1 591 58 57 PRO CG C 27.347 0.3 1 592 58 57 PRO CD C 49.050 0.3 1 593 59 58 ILE H H 9.600 0.020 1 594 59 58 ILE HA H 4.988 0.020 1 595 59 58 ILE HB H 2.323 0.020 1 596 59 58 ILE HG12 H 1.666 0.020 2 597 59 58 ILE HG13 H 1.414 0.020 2 598 59 58 ILE HG2 H 1.236 0.020 1 599 59 58 ILE HD1 H 1.130 0.020 1 600 59 58 ILE C C 175.688 0.3 1 601 59 58 ILE CA C 59.543 0.3 1 602 59 58 ILE CB C 42.288 0.3 1 603 59 58 ILE CG1 C 24.371 0.3 1 604 59 58 ILE CG2 C 17.854 0.3 1 605 59 58 ILE CD1 C 14.144 0.3 1 606 59 58 ILE N N 117.386 0.3 1 607 60 59 GLY H H 8.957 0.020 1 608 60 59 GLY HA2 H 4.457 0.020 2 609 60 59 GLY HA3 H 3.834 0.020 2 610 60 59 GLY C C 173.787 0.3 1 611 60 59 GLY CA C 46.235 0.3 1 612 60 59 GLY N N 107.164 0.3 1 613 61 60 PHE H H 8.788 0.020 1 614 61 60 PHE HA H 5.223 0.020 1 615 61 60 PHE HB2 H 2.574 0.020 2 616 61 60 PHE HB3 H 2.330 0.020 2 617 61 60 PHE HD1 H 6.655 0.020 1 618 61 60 PHE HD2 H 6.655 0.020 1 619 61 60 PHE HE1 H 6.242 0.020 1 620 61 60 PHE HE2 H 6.242 0.020 1 621 61 60 PHE HZ H 6.055 0.020 1 622 61 60 PHE C C 173.126 0.3 1 623 61 60 PHE CA C 56.861 0.3 1 624 61 60 PHE CB C 43.217 0.3 1 625 61 60 PHE CD1 C 131.368 0.3 1 626 61 60 PHE CE1 C 131.651 0.3 1 627 61 60 PHE CZ C 128.222 0.3 1 628 61 60 PHE N N 124.597 0.3 1 629 62 61 ARG H H 8.405 0.020 1 630 62 61 ARG HA H 5.132 0.020 1 631 62 61 ARG HB2 H 1.487 0.020 2 632 62 61 ARG HB3 H 1.292 0.020 2 633 62 61 ARG HG2 H 1.020 0.020 1 634 62 61 ARG HG3 H 1.020 0.020 1 635 62 61 ARG HD2 H 2.086 0.020 1 636 62 61 ARG HD3 H 2.086 0.020 1 637 62 61 ARG HE H 6.115 0.020 1 638 62 61 ARG C C 172.456 0.3 1 639 62 61 ARG CA C 54.954 0.3 1 640 62 61 ARG CB C 32.870 0.3 1 641 62 61 ARG CG C 25.212 0.3 1 642 62 61 ARG CD C 42.739 0.3 1 643 62 61 ARG N N 129.706 0.3 1 644 62 61 ARG NE N 83.993 0.3 1 645 63 62 ALA H H 8.628 0.020 1 646 63 62 ALA HA H 5.345 0.020 1 647 63 62 ALA HB H 1.031 0.020 1 648 63 62 ALA C C 176.120 0.3 1 649 63 62 ALA CA C 49.919 0.3 1 650 63 62 ALA CB C 24.773 0.3 1 651 63 62 ALA N N 122.744 0.3 1 652 64 63 THR H H 8.315 0.020 1 653 64 63 THR HA H 4.848 0.020 1 654 64 63 THR HB H 3.863 0.020 1 655 64 63 THR HG2 H 1.127 0.020 1 656 64 63 THR C C 172.957 0.3 1 657 64 63 THR CA C 61.211 0.3 1 658 64 63 THR CB C 71.064 0.3 1 659 64 63 THR CG2 C 20.937 0.3 1 660 64 63 THR N N 116.855 0.3 1 661 65 64 LEU H H 8.877 0.020 1 662 65 64 LEU HA H 3.362 0.020 1 663 65 64 LEU HB2 H 1.782 0.020 2 664 65 64 LEU HB3 H 1.351 0.020 2 665 65 64 LEU HG H 1.024 0.020 1 666 65 64 LEU HD1 H 0.736 0.020 2 667 65 64 LEU HD2 H 0.289 0.020 2 668 65 64 LEU C C 176.459 0.3 1 669 65 64 LEU CA C 55.687 0.3 1 670 65 64 LEU CB C 41.711 0.3 1 671 65 64 LEU CG C 26.525 0.3 1 672 65 64 LEU CD1 C 26.429 0.3 1 673 65 64 LEU CD2 C 20.296 0.3 1 674 65 64 LEU N N 129.360 0.3 1 675 66 65 LEU H H 9.320 0.020 1 676 66 65 LEU HA H 4.376 0.020 1 677 66 65 LEU HB2 H 1.565 0.020 2 678 66 65 LEU HB3 H 1.492 0.020 2 679 66 65 LEU HG H 1.626 0.020 1 680 66 65 LEU HD1 H 0.812 0.020 2 681 66 65 LEU HD2 H 0.759 0.020 2 682 66 65 LEU C C 177.621 0.3 1 683 66 65 LEU CA C 54.700 0.3 1 684 66 65 LEU CB C 42.302 0.3 1 685 66 65 LEU CG C 26.494 0.3 1 686 66 65 LEU CD1 C 25.155 0.3 1 687 66 65 LEU CD2 C 21.686 0.3 1 688 66 65 LEU N N 128.683 0.3 1 689 67 66 GLY H H 6.639 0.020 1 690 67 66 GLY HA2 H 4.383 0.020 2 691 67 66 GLY HA3 H 3.625 0.020 2 692 67 66 GLY C C 173.618 0.3 1 693 67 66 GLY CA C 43.367 0.3 1 694 67 66 GLY N N 105.361 0.3 1 695 68 67 ASN H H 9.236 0.020 1 696 68 67 ASN HA H 4.331 0.020 1 697 68 67 ASN HB2 H 2.921 0.020 2 698 68 67 ASN HB3 H 2.653 0.020 2 699 68 67 ASN HD21 H 7.561 0.020 1 700 68 67 ASN HD22 H 6.858 0.020 1 701 68 67 ASN C C 174.316 0.3 1 702 68 67 ASN CA C 54.552 0.3 1 703 68 67 ASN CB C 37.165 0.3 1 704 68 67 ASN N N 121.848 0.3 1 705 68 67 ASN ND2 N 112.658 0.3 1 706 69 68 ASN H H 8.651 0.020 1 707 69 68 ASN HA H 4.080 0.020 1 708 69 68 ASN HB2 H 3.082 0.020 2 709 69 68 ASN HB3 H 2.861 0.020 2 710 69 68 ASN HD21 H 7.209 0.020 1 711 69 68 ASN HD22 H 6.981 0.020 1 712 69 68 ASN C C 171.456 0.3 1 713 69 68 ASN CA C 55.750 0.3 1 714 69 68 ASN CB C 37.306 0.3 1 715 69 68 ASN N N 109.509 0.3 1 716 69 68 ASN ND2 N 112.499 0.3 1 717 70 69 SER H H 7.693 0.020 1 718 70 69 SER HA H 5.437 0.020 1 719 70 69 SER HB2 H 3.900 0.020 2 720 70 69 SER HB3 H 3.817 0.020 2 721 70 69 SER C C 173.750 0.3 1 722 70 69 SER CA C 57.139 0.3 1 723 70 69 SER CB C 63.818 0.3 1 724 70 69 SER N N 113.479 0.3 1 725 71 70 TYR H H 9.326 0.020 1 726 71 70 TYR HA H 5.143 0.020 1 727 71 70 TYR HB2 H 2.404 0.020 1 728 71 70 TYR HB3 H 2.404 0.020 1 729 71 70 TYR CA C 56.648 0.3 1 730 71 70 TYR CB C 42.445 0.3 1 731 71 70 TYR N N 123.132 0.3 1 732 72 71 GLU H H 8.624 0.020 1 733 72 71 GLU HA H 4.806 0.020 1 734 72 71 GLU HB2 H 2.027 0.020 1 735 72 71 GLU HB3 H 2.027 0.020 1 736 72 71 GLU HG2 H 2.150 0.020 1 737 72 71 GLU HG3 H 2.150 0.020 1 738 72 71 GLU C C 175.698 0.3 1 739 72 71 GLU CA C 55.167 0.3 1 740 72 71 GLU CB C 30.184 0.3 1 741 72 71 GLU CG C 35.120 0.3 1 742 72 71 GLU N N 122.396 0.3 1 743 73 72 VAL H H 8.564 0.020 1 744 73 72 VAL HA H 4.199 0.020 1 745 73 72 VAL HB H 1.257 0.020 1 746 73 72 VAL HG1 H -0.204 0.020 2 747 73 72 VAL HG2 H -0.350 0.020 2 748 73 72 VAL C C 175.369 0.3 1 749 73 72 VAL CA C 61.480 0.3 1 750 73 72 VAL CB C 33.333 0.3 1 751 73 72 VAL CG1 C 20.898 0.3 1 752 73 72 VAL CG2 C 20.180 0.3 1 753 73 72 VAL N N 128.513 0.3 1 754 74 73 GLU H H 9.011 0.020 1 755 74 73 GLU HA H 5.087 0.020 1 756 74 73 GLU HB2 H 1.736 0.020 1 757 74 73 GLU HB3 H 1.736 0.020 1 758 74 73 GLU HG2 H 2.073 0.020 1 759 74 73 GLU HG3 H 2.073 0.020 1 760 74 73 GLU C C 174.415 0.3 1 761 74 73 GLU CA C 54.337 0.3 1 762 74 73 GLU CB C 35.157 0.3 1 763 74 73 GLU CG C 36.428 0.3 1 764 74 73 GLU N N 124.842 0.3 1 765 75 74 ASN H H 9.424 0.020 1 766 75 74 ASN HA H 6.139 0.020 1 767 75 74 ASN HB2 H 3.111 0.020 2 768 75 74 ASN HB3 H 2.682 0.020 2 769 75 74 ASN HD21 H 8.019 0.020 1 770 75 74 ASN HD22 H 5.934 0.020 1 771 75 74 ASN C C 172.703 0.3 1 772 75 74 ASN CA C 51.825 0.3 1 773 75 74 ASN CB C 45.896 0.3 1 774 75 74 ASN N N 116.136 0.3 1 775 75 74 ASN ND2 N 105.659 0.3 1 776 76 75 GLN H H 7.106 0.020 1 777 76 75 GLN HA H 4.040 0.020 1 778 76 75 GLN HB2 H 0.774 0.020 2 779 76 75 GLN HB3 H -0.947 0.020 2 780 76 75 GLN HG2 H 1.180 0.020 2 781 76 75 GLN HG3 H 0.995 0.020 2 782 76 75 GLN HE21 H 7.415 0.020 1 783 76 75 GLN HE22 H 5.979 0.020 1 784 76 75 GLN C C 173.113 0.3 1 785 76 75 GLN CA C 54.223 0.3 1 786 76 75 GLN CB C 30.348 0.3 1 787 76 75 GLN CG C 33.051 0.3 1 788 76 75 GLN N N 120.762 0.3 1 789 76 75 GLN NE2 N 113.634 0.3 1 790 77 76 TRP H H 8.181 0.020 1 791 77 76 TRP HA H 5.152 0.020 1 792 77 76 TRP HB2 H 3.456 0.020 2 793 77 76 TRP HB3 H 3.252 0.020 2 794 77 76 TRP HD1 H 7.076 0.020 1 795 77 76 TRP HE1 H 10.144 0.020 1 796 77 76 TRP HE3 H 7.308 0.020 1 797 77 76 TRP HZ2 H 7.009 0.020 1 798 77 76 TRP HZ3 H 6.985 0.020 1 799 77 76 TRP HH2 H 6.942 0.020 1 800 77 76 TRP C C 175.502 0.3 1 801 77 76 TRP CA C 55.764 0.3 1 802 77 76 TRP CB C 29.999 0.3 1 803 77 76 TRP CD1 C 127.163 0.3 1 804 77 76 TRP CE3 C 119.490 0.3 1 805 77 76 TRP CZ2 C 114.171 0.3 1 806 77 76 TRP CZ3 C 121.193 0.3 1 807 77 76 TRP CH2 C 124.200 0.3 1 808 77 76 TRP N N 125.598 0.3 1 809 77 76 TRP NE1 N 130.430 0.3 1 810 78 77 GLY H H 8.778 0.020 1 811 78 77 GLY HA2 H 4.174 0.020 2 812 78 77 GLY HA3 H 3.832 0.020 2 813 78 77 GLY C C 174.611 0.3 1 814 78 77 GLY CA C 44.902 0.3 1 815 78 77 GLY N N 107.901 0.3 1 816 79 78 GLY H H 8.198 0.020 1 817 79 78 GLY HA2 H 4.396 0.020 2 818 79 78 GLY HA3 H 3.750 0.020 2 819 79 78 GLY C C 173.782 0.3 1 820 79 78 GLY CA C 43.793 0.3 1 821 79 78 GLY N N 109.844 0.3 1 822 80 79 ASP H H 8.132 0.020 1 823 80 79 ASP HA H 4.241 0.020 1 824 80 79 ASP HB2 H 2.685 0.020 1 825 80 79 ASP HB3 H 2.685 0.020 1 826 80 79 ASP C C 177.285 0.3 1 827 80 79 ASP CA C 56.183 0.3 1 828 80 79 ASP CB C 40.523 0.3 1 829 80 79 ASP N N 115.837 0.3 1 830 81 80 SER H H 8.179 0.020 1 831 81 80 SER HA H 4.513 0.020 1 832 81 80 SER HB2 H 3.919 0.020 2 833 81 80 SER HB3 H 3.850 0.020 2 834 81 80 SER C C 173.684 0.3 1 835 81 80 SER CA C 57.232 0.3 1 836 81 80 SER CB C 63.170 0.3 1 837 81 80 SER N N 112.690 0.3 1 838 82 81 ALA H H 7.274 0.020 1 839 82 81 ALA HA H 4.403 0.020 1 840 82 81 ALA HB H 1.242 0.020 1 841 82 81 ALA CA C 50.466 0.3 1 842 82 81 ALA CB C 18.198 0.3 1 843 82 81 ALA N N 126.310 0.3 1 844 83 82 PRO HA H 4.373 0.020 1 845 83 82 PRO HB2 H 2.192 0.020 2 846 83 82 PRO HB3 H 1.357 0.020 2 847 83 82 PRO HG2 H 1.810 0.020 1 848 83 82 PRO HG3 H 1.810 0.020 1 849 83 82 PRO HD2 H 3.734 0.020 2 850 83 82 PRO HD3 H 3.531 0.020 2 851 83 82 PRO C C 175.378 0.3 1 852 83 82 PRO CA C 62.327 0.3 1 853 83 82 PRO CB C 32.164 0.3 1 854 83 82 PRO CG C 27.223 0.3 1 855 83 82 PRO CD C 50.071 0.3 1 856 84 83 TRP H H 8.329 0.020 1 857 84 83 TRP HA H 4.271 0.020 1 858 84 83 TRP HB2 H 2.838 0.020 2 859 84 83 TRP HB3 H 2.726 0.020 2 860 84 83 TRP HD1 H 7.133 0.020 1 861 84 83 TRP HE1 H 9.966 0.020 1 862 84 83 TRP HE3 H 6.906 0.020 1 863 84 83 TRP HZ2 H 7.333 0.020 1 864 84 83 TRP HZ3 H 6.640 0.020 1 865 84 83 TRP HH2 H 6.971 0.020 1 866 84 83 TRP C C 176.358 0.3 1 867 84 83 TRP CA C 56.946 0.3 1 868 84 83 TRP CB C 29.716 0.3 1 869 84 83 TRP CD1 C 127.150 0.3 1 870 84 83 TRP CE3 C 119.003 0.3 1 871 84 83 TRP CZ2 C 115.476 0.3 1 872 84 83 TRP CZ3 C 121.324 0.3 1 873 84 83 TRP CH2 C 123.089 0.3 1 874 84 83 TRP N N 120.106 0.3 1 875 84 83 TRP NE1 N 130.657 0.3 1 876 85 84 HIS H H 9.204 0.020 1 877 85 84 HIS HA H 4.918 0.020 1 878 85 84 HIS HB2 H 3.301 0.020 2 879 85 84 HIS HB3 H 2.712 0.020 2 880 85 84 HIS HD2 H 6.182 0.020 1 881 85 84 HIS HE1 H 8.401 0.020 1 882 85 84 HIS C C 174.950 0.3 1 883 85 84 HIS CA C 53.469 0.3 1 884 85 84 HIS CB C 31.673 0.3 1 885 85 84 HIS CD2 C 121.226 0.3 1 886 85 84 HIS CE1 C 135.289 0.3 1 887 85 84 HIS N N 118.543 0.3 1 888 86 85 SER H H 9.168 0.020 1 889 86 85 SER HA H 4.412 0.020 1 890 86 85 SER HB2 H 4.182 0.020 2 891 86 85 SER HB3 H 4.035 0.020 2 892 86 85 SER C C 175.691 0.3 1 893 86 85 SER CA C 60.257 0.3 1 894 86 85 SER CB C 63.015 0.3 1 895 86 85 SER N N 117.803 0.3 1 896 87 86 GLY H H 9.284 0.020 1 897 87 86 GLY HA2 H 4.886 0.020 2 898 87 86 GLY HA3 H 3.348 0.020 2 899 87 86 GLY C C 174.288 0.3 1 900 87 86 GLY CA C 44.701 0.3 1 901 87 86 GLY N N 115.773 0.3 1 902 88 87 GLY H H 8.054 0.020 1 903 88 87 GLY HA2 H 4.528 0.020 2 904 88 87 GLY HA3 H 3.976 0.020 2 905 88 87 GLY C C 171.120 0.3 1 906 88 87 GLY CA C 44.594 0.3 1 907 88 87 GLY N N 109.162 0.3 1 908 89 88 ASN H H 8.516 0.020 1 909 89 88 ASN HA H 6.038 0.020 1 910 89 88 ASN HB2 H 2.754 0.020 2 911 89 88 ASN HB3 H 2.710 0.020 2 912 89 88 ASN HD21 H 7.313 0.020 1 913 89 88 ASN HD22 H 6.791 0.020 1 914 89 88 ASN C C 175.287 0.3 1 915 89 88 ASN CA C 51.865 0.3 1 916 89 88 ASN CB C 39.605 0.3 1 917 89 88 ASN N N 117.048 0.3 1 918 89 88 ASN ND2 N 110.317 0.3 1 919 90 89 TRP H H 9.282 0.020 1 920 90 89 TRP HA H 5.253 0.020 1 921 90 89 TRP HB2 H 3.965 0.020 2 922 90 89 TRP HB3 H 2.715 0.020 2 923 90 89 TRP HD1 H 7.034 0.020 1 924 90 89 TRP HE1 H 10.005 0.020 1 925 90 89 TRP HE3 H 7.781 0.020 1 926 90 89 TRP HZ2 H 7.871 0.020 1 927 90 89 TRP HZ3 H 6.942 0.020 1 928 90 89 TRP HH2 H 7.305 0.020 1 929 90 89 TRP C C 175.278 0.3 1 930 90 89 TRP CA C 54.268 0.3 1 931 90 89 TRP CB C 31.958 0.3 1 932 90 89 TRP CD1 C 126.375 0.3 1 933 90 89 TRP CE3 C 120.851 0.3 1 934 90 89 TRP CZ2 C 114.237 0.3 1 935 90 89 TRP CZ3 C 121.774 0.3 1 936 90 89 TRP CH2 C 125.214 0.3 1 937 90 89 TRP N N 125.844 0.3 1 938 90 89 TRP NE1 N 128.459 0.3 1 939 91 90 ILE H H 9.318 0.020 1 940 91 90 ILE HA H 5.446 0.020 1 941 91 90 ILE HB H 1.960 0.020 1 942 91 90 ILE HG12 H 1.721 0.020 2 943 91 90 ILE HG13 H 1.255 0.020 2 944 91 90 ILE HG2 H 1.006 0.020 1 945 91 90 ILE HD1 H 0.956 0.020 1 946 91 90 ILE C C 175.489 0.3 1 947 91 90 ILE CA C 60.826 0.3 1 948 91 90 ILE CB C 39.676 0.3 1 949 91 90 ILE CG1 C 26.757 0.3 1 950 91 90 ILE CG2 C 16.880 0.3 1 951 91 90 ILE CD1 C 12.629 0.3 1 952 91 90 ILE N N 123.134 0.3 1 953 92 91 LEU H H 8.463 0.020 1 954 92 91 LEU HA H 3.942 0.020 1 955 92 91 LEU HB2 H 1.716 0.020 2 956 92 91 LEU HB3 H 0.534 0.020 2 957 92 91 LEU HG H 1.592 0.020 1 958 92 91 LEU HD1 H 1.269 0.020 2 959 92 91 LEU HD2 H 0.220 0.020 2 960 92 91 LEU C C 173.620 0.3 1 961 92 91 LEU CA C 52.256 0.3 1 962 92 91 LEU CB C 43.508 0.3 1 963 92 91 LEU CG C 25.826 0.3 1 964 92 91 LEU CD1 C 24.675 0.3 1 965 92 91 LEU CD2 C 24.054 0.3 1 966 92 91 LEU N N 123.452 0.3 1 967 93 92 GLY H H 2.937 0.020 1 968 93 92 GLY HA2 H 4.581 0.020 2 969 93 92 GLY HA3 H 3.145 0.020 2 970 93 92 GLY C C 172.284 0.3 1 971 93 92 GLY CA C 43.500 0.3 1 972 93 92 GLY N N 103.987 0.3 1 973 94 93 SER H H 7.919 0.020 1 974 94 93 SER HA H 4.711 0.020 1 975 94 93 SER HB2 H 4.133 0.020 2 976 94 93 SER HB3 H 3.913 0.020 2 977 94 93 SER C C 174.784 0.3 1 978 94 93 SER CA C 56.555 0.3 1 979 94 93 SER CB C 65.051 0.3 1 980 94 93 SER N N 110.274 0.3 1 981 95 94 ARG H H 9.148 0.020 1 982 95 94 ARG HA H 4.672 0.020 1 983 95 94 ARG HB2 H 1.870 0.020 1 984 95 94 ARG HB3 H 1.870 0.020 1 985 95 94 ARG HG2 H 1.311 0.020 2 986 95 94 ARG HG3 H 1.256 0.020 2 987 95 94 ARG HD2 H 2.727 0.020 1 988 95 94 ARG HD3 H 2.727 0.020 1 989 95 94 ARG HE H 6.526 0.020 1 990 95 94 ARG C C 176.120 0.3 1 991 95 94 ARG CA C 55.374 0.3 1 992 95 94 ARG CB C 31.848 0.3 1 993 95 94 ARG CG C 27.149 0.3 1 994 95 94 ARG CD C 43.199 0.3 1 995 95 94 ARG N N 123.020 0.3 1 996 95 94 ARG NE N 85.203 0.3 1 997 96 95 GLU H H 8.610 0.020 1 998 96 95 GLU HA H 4.282 0.020 1 999 96 95 GLU HB2 H 1.915 0.020 1 1000 96 95 GLU HB3 H 1.915 0.020 1 1001 96 95 GLU HG2 H 2.270 0.020 2 1002 96 95 GLU HG3 H 2.206 0.020 2 1003 96 95 GLU C C 176.278 0.3 1 1004 96 95 GLU CA C 56.530 0.3 1 1005 96 95 GLU CB C 30.153 0.3 1 1006 96 95 GLU CG C 35.663 0.3 1 1007 96 95 GLU N N 120.357 0.3 1 1008 97 96 ASN H H 8.533 0.020 1 1009 97 96 ASN HA H 4.612 0.020 1 1010 97 96 ASN HB2 H 2.876 0.020 2 1011 97 96 ASN HB3 H 2.714 0.020 2 1012 97 96 ASN HD21 H 7.908 0.020 1 1013 97 96 ASN HD22 H 7.208 0.020 1 1014 97 96 ASN C C 173.949 0.3 1 1015 97 96 ASN CA C 53.015 0.3 1 1016 97 96 ASN CB C 38.166 0.3 1 1017 97 96 ASN N N 117.678 0.3 1 1018 97 96 ASN ND2 N 112.703 0.3 1 1019 98 97 GLN H H 7.663 0.020 1 1020 98 97 GLN HA H 4.360 0.020 1 1021 98 97 GLN HB2 H 1.847 0.020 2 1022 98 97 GLN HB3 H 1.671 0.020 2 1023 98 97 GLN HG2 H 2.398 0.020 2 1024 98 97 GLN HG3 H 2.201 0.020 2 1025 98 97 GLN HE21 H 8.067 0.020 1 1026 98 97 GLN HE22 H 7.260 0.020 1 1027 98 97 GLN C C 173.116 0.3 1 1028 98 97 GLN CA C 55.628 0.3 1 1029 98 97 GLN CB C 30.869 0.3 1 1030 98 97 GLN CG C 33.733 0.3 1 1031 98 97 GLN N N 118.592 0.3 1 1032 98 97 GLN NE2 N 113.012 0.3 1 1033 99 98 ASN H H 8.759 0.020 1 1034 99 98 ASN HA H 5.135 0.020 1 1035 99 98 ASN HB2 H 3.019 0.020 2 1036 99 98 ASN HB3 H 2.691 0.020 2 1037 99 98 ASN HD21 H 7.767 0.020 1 1038 99 98 ASN HD22 H 6.933 0.020 1 1039 99 98 ASN C C 175.287 0.3 1 1040 99 98 ASN CA C 52.990 0.3 1 1041 99 98 ASN CB C 40.491 0.3 1 1042 99 98 ASN N N 122.855 0.3 1 1043 99 98 ASN ND2 N 111.036 0.3 1 1044 100 99 VAL H H 8.717 0.020 1 1045 100 99 VAL HA H 3.748 0.020 1 1046 100 99 VAL HB H 1.732 0.020 1 1047 100 99 VAL HG1 H 0.726 0.020 2 1048 100 99 VAL HG2 H 0.683 0.020 2 1049 100 99 VAL C C 174.956 0.3 1 1050 100 99 VAL CA C 63.843 0.3 1 1051 100 99 VAL CB C 32.443 0.3 1 1052 100 99 VAL CG1 C 23.177 0.3 1 1053 100 99 VAL CG2 C 22.069 0.3 1 1054 100 99 VAL N N 121.385 0.3 1 1055 101 100 VAL H H 8.802 0.020 1 1056 101 100 VAL HA H 4.645 0.020 1 1057 101 100 VAL HB H 2.518 0.020 1 1058 101 100 VAL HG1 H 0.820 0.020 2 1059 101 100 VAL HG2 H 0.651 0.020 2 1060 101 100 VAL C C 175.577 0.3 1 1061 101 100 VAL CA C 59.963 0.3 1 1062 101 100 VAL CB C 33.041 0.3 1 1063 101 100 VAL CG1 C 20.464 0.3 1 1064 101 100 VAL CG2 C 18.179 0.3 1 1065 101 100 VAL N N 112.736 0.3 1 1066 102 101 ALA H H 7.677 0.020 1 1067 102 101 ALA HA H 4.807 0.020 1 1068 102 101 ALA HB H 1.473 0.020 1 1069 102 101 ALA C C 176.046 0.3 1 1070 102 101 ALA CA C 53.254 0.3 1 1071 102 101 ALA CB C 21.625 0.3 1 1072 102 101 ALA N N 122.104 0.3 1 1073 103 102 ILE H H 8.102 0.020 1 1074 103 102 ILE HA H 4.027 0.020 1 1075 103 102 ILE HB H 1.363 0.020 1 1076 103 102 ILE HG12 H 1.296 0.020 2 1077 103 102 ILE HG13 H 0.774 0.020 2 1078 103 102 ILE HG2 H 0.455 0.020 1 1079 103 102 ILE HD1 H 0.660 0.020 1 1080 103 102 ILE C C 173.118 0.3 1 1081 103 102 ILE CA C 62.227 0.3 1 1082 103 102 ILE CB C 42.471 0.3 1 1083 103 102 ILE CG1 C 27.750 0.3 1 1084 103 102 ILE CG2 C 17.895 0.3 1 1085 103 102 ILE CD1 C 15.364 0.3 1 1086 103 102 ILE N N 118.218 0.3 1 1087 104 103 ASN H H 8.668 0.020 1 1088 104 103 ASN HA H 5.686 0.020 1 1089 104 103 ASN HB2 H 2.781 0.020 2 1090 104 103 ASN HB3 H 2.580 0.020 2 1091 104 103 ASN HD21 H 7.431 0.020 1 1092 104 103 ASN HD22 H 6.628 0.020 1 1093 104 103 ASN C C 174.870 0.3 1 1094 104 103 ASN CA C 52.553 0.3 1 1095 104 103 ASN CB C 38.852 0.3 1 1096 104 103 ASN N N 125.938 0.3 1 1097 104 103 ASN ND2 N 110.024 0.3 1 1098 105 104 VAL H H 8.933 0.020 1 1099 105 104 VAL HA H 5.205 0.020 1 1100 105 104 VAL HB H 1.498 0.020 1 1101 105 104 VAL HG1 H 0.017 0.020 2 1102 105 104 VAL HG2 H 0.255 0.020 2 1103 105 104 VAL C C 174.788 0.3 1 1104 105 104 VAL CA C 57.979 0.3 1 1105 105 104 VAL CB C 36.040 0.3 1 1106 105 104 VAL CG1 C 21.095 0.3 1 1107 105 104 VAL CG2 C 19.280 0.3 1 1108 105 104 VAL N N 114.631 0.3 1 1109 106 105 GLU H H 8.814 0.020 1 1110 106 105 GLU HA H 5.080 0.020 1 1111 106 105 GLU HB2 H 2.195 0.020 1 1112 106 105 GLU HB3 H 2.195 0.020 1 1113 106 105 GLU HG2 H 2.364 0.020 1 1114 106 105 GLU HG3 H 2.364 0.020 1 1115 106 105 GLU C C 174.777 0.3 1 1116 106 105 GLU CA C 54.967 0.3 1 1117 106 105 GLU CB C 33.643 0.3 1 1118 106 105 GLU CG C 34.719 0.3 1 1119 106 105 GLU N N 118.347 0.3 1 1120 107 106 SER H H 8.576 0.020 1 1121 107 106 SER HA H 5.266 0.020 1 1122 107 106 SER HB2 H 4.105 0.020 2 1123 107 106 SER HB3 H 3.663 0.020 2 1124 107 106 SER C C 175.787 0.3 1 1125 107 106 SER CA C 55.888 0.3 1 1126 107 106 SER CB C 65.921 0.3 1 1127 107 106 SER N N 115.335 0.3 1 1128 108 107 GLY H H 9.532 0.020 1 1129 108 107 GLY HA2 H 4.715 0.020 2 1130 108 107 GLY HA3 H 3.716 0.020 2 1131 108 107 GLY C C 173.959 0.3 1 1132 108 107 GLY CA C 44.677 0.3 1 1133 108 107 GLY N N 117.567 0.3 1 1134 109 108 ASP H H 8.605 0.020 1 1135 109 108 ASP HA H 4.801 0.020 1 1136 109 108 ASP HB2 H 3.003 0.020 2 1137 109 108 ASP HB3 H 2.391 0.020 2 1138 109 108 ASP C C 176.203 0.3 1 1139 109 108 ASP CA C 52.134 0.3 1 1140 109 108 ASP CB C 39.342 0.3 1 1141 109 108 ASP N N 122.108 0.3 1 1142 110 109 ASP H H 9.087 0.020 1 1143 110 109 ASP HA H 4.222 0.020 1 1144 110 109 ASP HB2 H 2.976 0.020 2 1145 110 109 ASP HB3 H 2.785 0.020 2 1146 110 109 ASP C C 175.951 0.3 1 1147 110 109 ASP CA C 55.198 0.3 1 1148 110 109 ASP CB C 38.630 0.3 1 1149 110 109 ASP N N 116.197 0.3 1 1150 111 110 GLY H H 8.930 0.020 1 1151 111 110 GLY HA2 H 4.141 0.020 2 1152 111 110 GLY HA3 H 3.567 0.020 2 1153 111 110 GLY C C 173.924 0.3 1 1154 111 110 GLY CA C 45.163 0.3 1 1155 111 110 GLY N N 103.841 0.3 1 1156 112 111 GLN H H 7.351 0.020 1 1157 112 111 GLN HA H 4.070 0.020 1 1158 112 111 GLN HB2 H 2.115 0.020 2 1159 112 111 GLN HB3 H 2.003 0.020 2 1160 112 111 GLN HG2 H 2.469 0.020 2 1161 112 111 GLN HG3 H 2.347 0.020 2 1162 112 111 GLN HE21 H 7.453 0.020 1 1163 112 111 GLN HE22 H 6.812 0.020 1 1164 112 111 GLN C C 176.431 0.3 1 1165 112 111 GLN CA C 58.273 0.3 1 1166 112 111 GLN CB C 27.693 0.3 1 1167 112 111 GLN CG C 33.785 0.3 1 1168 112 111 GLN N N 121.626 0.3 1 1169 112 111 GLN NE2 N 112.032 0.3 1 1170 113 112 THR H H 10.053 0.020 1 1171 113 112 THR HA H 5.331 0.020 1 1172 113 112 THR HB H 4.000 0.020 1 1173 113 112 THR HG2 H 1.184 0.020 1 1174 113 112 THR C C 174.452 0.3 1 1175 113 112 THR CA C 59.739 0.3 1 1176 113 112 THR CB C 71.773 0.3 1 1177 113 112 THR CG2 C 22.221 0.3 1 1178 113 112 THR N N 112.322 0.3 1 1179 114 113 LEU H H 8.978 0.020 1 1180 114 113 LEU HA H 4.581 0.020 1 1181 114 113 LEU HB2 H 1.325 0.020 2 1182 114 113 LEU HB3 H 0.845 0.020 2 1183 114 113 LEU HG H 1.342 0.020 1 1184 114 113 LEU HD1 H 0.092 0.020 2 1185 114 113 LEU HD2 H 0.413 0.020 2 1186 114 113 LEU C C 175.113 0.3 1 1187 114 113 LEU CA C 52.905 0.3 1 1188 114 113 LEU CB C 47.033 0.3 1 1189 114 113 LEU CG C 25.982 0.3 1 1190 114 113 LEU CD1 C 24.901 0.3 1 1191 114 113 LEU CD2 C 22.742 0.3 1 1192 114 113 LEU N N 122.083 0.3 1 1193 115 114 ASN H H 8.837 0.020 1 1194 115 114 ASN HA H 5.770 0.020 1 1195 115 114 ASN HB2 H 2.890 0.020 2 1196 115 114 ASN HB3 H 2.762 0.020 2 1197 115 114 ASN HD21 H 7.510 0.020 1 1198 115 114 ASN HD22 H 6.792 0.020 1 1199 115 114 ASN C C 174.788 0.3 1 1200 115 114 ASN CA C 52.342 0.3 1 1201 115 114 ASN CB C 43.414 0.3 1 1202 115 114 ASN N N 118.846 0.3 1 1203 115 114 ASN ND2 N 113.413 0.3 1 1204 116 115 GLY H H 8.625 0.020 1 1205 116 115 GLY HA2 H 5.223 0.020 2 1206 116 115 GLY HA3 H 4.104 0.020 2 1207 116 115 GLY C C 172.452 0.3 1 1208 116 115 GLY CA C 46.471 0.3 1 1209 116 115 GLY N N 109.661 0.3 1 1210 117 116 THR H H 8.911 0.020 1 1211 117 116 THR HA H 5.556 0.020 1 1212 117 116 THR HB H 4.242 0.020 1 1213 117 116 THR HG2 H 1.194 0.020 1 1214 117 116 THR C C 171.619 0.3 1 1215 117 116 THR CA C 59.373 0.3 1 1216 117 116 THR CB C 72.777 0.3 1 1217 117 116 THR CG2 C 20.325 0.3 1 1218 117 116 THR N N 120.009 0.3 1 1219 118 117 MET H H 9.159 0.020 1 1220 118 117 MET HA H 4.889 0.020 1 1221 118 117 MET HB2 H 1.788 0.020 1 1222 118 117 MET HB3 H 1.788 0.020 1 1223 118 117 MET HG2 H 2.356 0.020 2 1224 118 117 MET HG3 H 2.150 0.020 2 1225 118 117 MET HE H 1.370 0.020 1 1226 118 117 MET C C 172.707 0.3 1 1227 118 117 MET CA C 54.714 0.3 1 1228 118 117 MET CB C 33.663 0.3 1 1229 118 117 MET CG C 30.017 0.3 1 1230 118 117 MET CE C 17.045 0.3 1 1231 118 117 MET N N 115.550 0.3 1 1232 119 118 THR H H 8.685 0.020 1 1233 119 118 THR HA H 4.682 0.020 1 1234 119 118 THR HB H 3.651 0.020 1 1235 119 118 THR HG2 H 1.024 0.020 1 1236 119 118 THR C C 173.952 0.3 1 1237 119 118 THR CA C 61.395 0.3 1 1238 119 118 THR CB C 71.746 0.3 1 1239 119 118 THR CG2 C 22.562 0.3 1 1240 119 118 THR N N 113.716 0.3 1 1241 120 119 TYR H H 10.107 0.020 1 1242 120 119 TYR HA H 4.800 0.020 1 1243 120 119 TYR HB2 H 2.762 0.020 2 1244 120 119 TYR HB3 H 2.537 0.020 2 1245 120 119 TYR HD1 H 6.909 0.020 1 1246 120 119 TYR HD2 H 6.909 0.020 1 1247 120 119 TYR HE1 H 7.156 0.020 1 1248 120 119 TYR HE2 H 7.156 0.020 1 1249 120 119 TYR C C 175.214 0.3 1 1250 120 119 TYR CA C 58.877 0.3 1 1251 120 119 TYR CB C 40.502 0.3 1 1252 120 119 TYR CD1 C 132.848 0.3 1 1253 120 119 TYR CE1 C 118.645 0.3 1 1254 120 119 TYR N N 129.153 0.3 1 1255 121 120 ALA H H 8.704 0.020 1 1256 121 120 ALA HA H 4.004 0.020 1 1257 121 120 ALA HB H 1.416 0.020 1 1258 121 120 ALA C C 178.456 0.3 1 1259 121 120 ALA CA C 53.956 0.3 1 1260 121 120 ALA CB C 18.710 0.3 1 1261 121 120 ALA N N 119.947 0.3 1 1262 122 121 GLY H H 8.792 0.020 1 1263 122 121 GLY HA2 H 4.202 0.020 2 1264 122 121 GLY HA3 H 3.715 0.020 2 1265 122 121 GLY C C 173.949 0.3 1 1266 122 121 GLY CA C 45.002 0.3 1 1267 122 121 GLY N N 111.186 0.3 1 1268 123 122 GLU H H 8.072 0.020 1 1269 123 122 GLU HA H 4.705 0.020 1 1270 123 122 GLU HB2 H 2.396 0.020 1 1271 123 122 GLU HB3 H 2.396 0.020 1 1272 123 122 GLU HG2 H 2.173 0.020 2 1273 123 122 GLU HG3 H 1.982 0.020 2 1274 123 122 GLU C C 175.912 0.3 1 1275 123 122 GLU CA C 54.414 0.3 1 1276 123 122 GLU CB C 32.784 0.3 1 1277 123 122 GLU CG C 36.327 0.3 1 1278 123 122 GLU N N 120.099 0.3 1 1279 124 123 GLY H H 7.939 0.020 1 1280 124 123 GLY HA2 H 4.555 0.020 2 1281 124 123 GLY HA3 H 3.789 0.020 2 1282 124 123 GLY CA C 43.802 0.3 1 1283 124 123 GLY N N 105.303 0.3 1 1284 125 124 PRO HA H 4.935 0.020 1 1285 125 124 PRO HB2 H 2.088 0.020 2 1286 125 124 PRO HB3 H 1.752 0.020 2 1287 125 124 PRO HG2 H 2.045 0.020 2 1288 125 124 PRO HG3 H 1.955 0.020 2 1289 125 124 PRO HD2 H 3.622 0.020 1 1290 125 124 PRO HD3 H 3.622 0.020 1 1291 125 124 PRO C C 177.788 0.3 1 1292 125 124 PRO CA C 63.131 0.3 1 1293 125 124 PRO CB C 31.859 0.3 1 1294 125 124 PRO CG C 27.323 0.3 1 1295 125 124 PRO CD C 49.045 0.3 1 1296 126 125 ILE H H 9.599 0.020 1 1297 126 125 ILE HA H 4.899 0.020 1 1298 126 125 ILE HB H 2.095 0.020 1 1299 126 125 ILE HG12 H 1.600 0.020 2 1300 126 125 ILE HG13 H 1.287 0.020 2 1301 126 125 ILE HG2 H 1.138 0.020 1 1302 126 125 ILE HD1 H 1.019 0.020 1 1303 126 125 ILE C C 175.625 0.3 1 1304 126 125 ILE CA C 59.453 0.3 1 1305 126 125 ILE CB C 42.548 0.3 1 1306 126 125 ILE CG1 C 24.339 0.3 1 1307 126 125 ILE CG2 C 17.719 0.3 1 1308 126 125 ILE CD1 C 13.867 0.3 1 1309 126 125 ILE N N 117.387 0.3 1 1310 127 126 GLY H H 8.840 0.020 1 1311 127 126 GLY HA2 H 4.471 0.020 2 1312 127 126 GLY HA3 H 3.792 0.020 2 1313 127 126 GLY C C 173.627 0.3 1 1314 127 126 GLY CA C 46.283 0.3 1 1315 127 126 GLY N N 106.753 0.3 1 1316 128 127 PHE H H 8.924 0.020 1 1317 128 127 PHE HA H 4.944 0.020 1 1318 128 127 PHE HB2 H 2.542 0.020 2 1319 128 127 PHE HB3 H 2.210 0.020 2 1320 128 127 PHE HD1 H 6.622 0.020 1 1321 128 127 PHE HD2 H 6.622 0.020 1 1322 128 127 PHE HE1 H 5.928 0.020 1 1323 128 127 PHE HE2 H 5.928 0.020 1 1324 128 127 PHE HZ H 5.951 0.020 1 1325 128 127 PHE C C 173.087 0.3 1 1326 128 127 PHE CA C 57.009 0.3 1 1327 128 127 PHE CB C 43.160 0.3 1 1328 128 127 PHE CD1 C 131.356 0.3 1 1329 128 127 PHE CE1 C 131.084 0.3 1 1330 128 127 PHE CZ C 128.055 0.3 1 1331 128 127 PHE N N 124.826 0.3 1 1332 129 128 LYS H H 8.201 0.020 1 1333 129 128 LYS HA H 4.883 0.020 1 1334 129 128 LYS HB2 H 0.980 0.020 2 1335 129 128 LYS HB3 H 0.892 0.020 2 1336 129 128 LYS HG2 H 0.936 0.020 2 1337 129 128 LYS HG3 H 0.812 0.020 2 1338 129 128 LYS HD2 H 0.782 0.020 1 1339 129 128 LYS HD3 H 0.782 0.020 1 1340 129 128 LYS HE2 H 1.982 0.020 2 1341 129 128 LYS HE3 H 1.879 0.020 2 1342 129 128 LYS C C 173.863 0.3 1 1343 129 128 LYS CA C 55.735 0.3 1 1344 129 128 LYS CB C 34.721 0.3 1 1345 129 128 LYS CG C 23.591 0.3 1 1346 129 128 LYS CD C 28.400 0.3 1 1347 129 128 LYS CE C 40.472 0.3 1 1348 129 128 LYS N N 131.518 0.3 1 1349 130 129 GLY H H 9.325 0.020 1 1350 130 129 GLY HA2 H 5.069 0.020 2 1351 130 129 GLY HA3 H 2.817 0.020 2 1352 130 129 GLY C C 171.951 0.3 1 1353 130 129 GLY CA C 43.787 0.3 1 1354 130 129 GLY N N 114.030 0.3 1 1355 131 130 THR H H 8.916 0.020 1 1356 131 130 THR HA H 4.939 0.020 1 1357 131 130 THR HB H 3.943 0.020 1 1358 131 130 THR HG2 H 1.204 0.020 1 1359 131 130 THR C C 173.118 0.3 1 1360 131 130 THR CA C 61.266 0.3 1 1361 131 130 THR CB C 70.392 0.3 1 1362 131 130 THR CG2 C 21.081 0.3 1 1363 131 130 THR N N 120.583 0.3 1 1364 132 131 LEU H H 8.527 0.020 1 1365 132 131 LEU HA H 3.500 0.020 1 1366 132 131 LEU HB2 H 1.593 0.020 2 1367 132 131 LEU HB3 H 1.439 0.020 2 1368 132 131 LEU HG H 1.482 0.020 1 1369 132 131 LEU HD1 H 0.533 0.020 2 1370 132 131 LEU HD2 H 0.526 0.020 2 1371 132 131 LEU C C 176.574 0.3 1 1372 132 131 LEU CA C 56.187 0.3 1 1373 132 131 LEU CB C 42.447 0.3 1 1374 132 131 LEU CG C 26.005 0.3 1 1375 132 131 LEU CD1 C 24.891 0.3 1 1376 132 131 LEU CD2 C 24.432 0.3 1 1377 132 131 LEU N N 130.774 0.3 1 1378 133 132 THR H H 8.050 0.020 1 1379 133 132 THR HA H 4.140 0.020 1 1380 133 132 THR HB H 3.943 0.020 1 1381 133 132 THR HG2 H 1.052 0.020 1 1382 133 132 THR CA C 62.331 0.3 1 1383 133 132 THR CB C 70.389 0.3 1 1384 133 132 THR CG2 C 21.216 0.3 1 1385 133 132 THR N N 124.582 0.3 1 stop_ save_