data_25306 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for Oscillatoria agardhii agglutinin ; _BMRB_accession_number 25306 _BMRB_flat_file_name bmr25306.str _Entry_type original _Submission_date 2014-10-30 _Accession_date 2014-10-30 _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. . 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 2016-03-10 update BMRB 'update entry citation' 2015-08-25 original author 'original release' stop_ _Original_release_date 2015-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignment of the anti-HIV lectin from Oscillatoria agardhii ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25680849 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 Griesinger Christian . . 4 Gronenborn Angela M. . 5 Lee Donghan . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 317 _Page_last 319 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'OAA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'OAA monomer' $OAA 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_OAA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OAA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MALYNVENQWGGSSAPWNEG GQWEIGSRSDQNVVAINVES GDDGQTLNGTMTYAGEGPIG FRATLLGNNSYEVENQWGGD SAPWHSGGNWILGSRENQNV VAINVESGDDGQTLNGTMTY AGEGPIGFKGTLT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 TYR 5 ASN 6 VAL 7 GLU 8 ASN 9 GLN 10 TRP 11 GLY 12 GLY 13 SER 14 SER 15 ALA 16 PRO 17 TRP 18 ASN 19 GLU 20 GLY 21 GLY 22 GLN 23 TRP 24 GLU 25 ILE 26 GLY 27 SER 28 ARG 29 SER 30 ASP 31 GLN 32 ASN 33 VAL 34 VAL 35 ALA 36 ILE 37 ASN 38 VAL 39 GLU 40 SER 41 GLY 42 ASP 43 ASP 44 GLY 45 GLN 46 THR 47 LEU 48 ASN 49 GLY 50 THR 51 MET 52 THR 53 TYR 54 ALA 55 GLY 56 GLU 57 GLY 58 PRO 59 ILE 60 GLY 61 PHE 62 ARG 63 ALA 64 THR 65 LEU 66 LEU 67 GLY 68 ASN 69 ASN 70 SER 71 TYR 72 GLU 73 VAL 74 GLU 75 ASN 76 GLN 77 TRP 78 GLY 79 GLY 80 ASP 81 SER 82 ALA 83 PRO 84 TRP 85 HIS 86 SER 87 GLY 88 GLY 89 ASN 90 TRP 91 ILE 92 LEU 93 GLY 94 SER 95 ARG 96 GLU 97 ASN 98 GLN 99 ASN 100 VAL 101 VAL 102 ALA 103 ILE 104 ASN 105 VAL 106 GLU 107 SER 108 GLY 109 ASP 110 ASP 111 GLY 112 GLN 113 THR 114 LEU 115 ASN 116 GLY 117 THR 118 MET 119 THR 120 TYR 121 ALA 122 GLY 123 GLU 124 GLY 125 PRO 126 ILE 127 GLY 128 PHE 129 LYS 130 GLY 131 THR 132 LEU 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 $OAA 'Planktothrix agardhii' 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 $OAA 'recombinant technology' . Escherichia coli . PET26B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OAA 2 mM '[U-100% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' stop_ save_ save_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OAA 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' stop_ save_ save_13C15N_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OAA 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' 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_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_900 _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 $15N save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N_d2o save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N_d2o save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N_d2o save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N 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 $15N $13C15N_d2o $13C15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'OAA monomer' _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 2 ALA HA H 3.978 0.020 1 2 2 2 ALA HB H 1.502 0.020 1 3 2 2 ALA C C 172.190 0.3 1 4 2 2 ALA CA C 51.103 0.3 1 5 2 2 ALA CB C 19.865 0.3 1 6 3 3 LEU H H 8.711 0.020 1 7 3 3 LEU HA H 5.157 0.020 1 8 3 3 LEU HB2 H 1.547 0.020 2 9 3 3 LEU HB3 H 1.475 0.020 2 10 3 3 LEU HG H 1.501 0.020 1 11 3 3 LEU HD1 H 0.896 0.020 2 12 3 3 LEU HD2 H 0.834 0.020 2 13 3 3 LEU C C 175.786 0.3 1 14 3 3 LEU CA C 54.284 0.3 1 15 3 3 LEU CB C 43.330 0.3 1 16 3 3 LEU CG C 26.831 0.3 1 17 3 3 LEU CD1 C 24.157 0.3 1 18 3 3 LEU CD2 C 24.189 0.3 1 19 3 3 LEU N N 123.202 0.3 1 20 4 4 TYR H H 9.142 0.020 1 21 4 4 TYR HA H 5.024 0.020 1 22 4 4 TYR HB2 H 2.437 0.020 2 23 4 4 TYR HB3 H 2.198 0.020 2 24 4 4 TYR HD1 H 6.692 0.020 1 25 4 4 TYR HD2 H 6.692 0.020 1 26 4 4 TYR HE1 H 6.656 0.020 1 27 4 4 TYR HE2 H 6.656 0.020 1 28 4 4 TYR C C 175.953 0.3 1 29 4 4 TYR CA C 56.377 0.3 1 30 4 4 TYR CB C 41.655 0.3 1 31 4 4 TYR CD1 C 131.853 0.3 1 32 4 4 TYR CE1 C 118.210 0.3 1 33 4 4 TYR N N 120.906 0.3 1 34 5 5 ASN H H 8.787 0.020 1 35 5 5 ASN HA H 5.116 0.020 1 36 5 5 ASN HB2 H 2.626 0.020 1 37 5 5 ASN HB3 H 2.626 0.020 1 38 5 5 ASN HD21 H 7.734 0.020 1 39 5 5 ASN HD22 H 7.096 0.020 1 40 5 5 ASN C C 174.953 0.3 1 41 5 5 ASN CA C 52.947 0.3 1 42 5 5 ASN CB C 38.891 0.3 1 43 5 5 ASN N N 120.496 0.3 1 44 5 5 ASN ND2 N 114.076 0.3 1 45 6 6 VAL H H 8.806 0.020 1 46 6 6 VAL HA H 4.362 0.020 1 47 6 6 VAL HB H 1.269 0.020 1 48 6 6 VAL HG1 H -0.298 0.020 2 49 6 6 VAL HG2 H -0.383 0.020 2 50 6 6 VAL C C 174.955 0.3 1 51 6 6 VAL CA C 61.433 0.3 1 52 6 6 VAL CB C 33.331 0.3 1 53 6 6 VAL CG1 C 20.674 0.3 1 54 6 6 VAL CG2 C 20.616 0.3 1 55 6 6 VAL N N 127.428 0.3 1 56 7 7 GLU H H 8.800 0.020 1 57 7 7 GLU HA H 4.982 0.020 1 58 7 7 GLU HB2 H 1.684 0.020 1 59 7 7 GLU HB3 H 1.684 0.020 1 60 7 7 GLU HG2 H 2.050 0.020 1 61 7 7 GLU HG3 H 2.050 0.020 1 62 7 7 GLU C C 174.551 0.3 1 63 7 7 GLU CA C 53.789 0.3 1 64 7 7 GLU CB C 34.567 0.3 1 65 7 7 GLU CG C 35.740 0.3 1 66 7 7 GLU N N 124.355 0.3 1 67 8 8 ASN H H 9.320 0.020 1 68 8 8 ASN HA H 6.041 0.020 1 69 8 8 ASN HB2 H 2.869 0.020 2 70 8 8 ASN HB3 H 2.565 0.020 2 71 8 8 ASN HD21 H 8.015 0.020 1 72 8 8 ASN HD22 H 5.804 0.020 1 73 8 8 ASN C C 172.709 0.3 1 74 8 8 ASN CA C 51.617 0.3 1 75 8 8 ASN CB C 45.585 0.3 1 76 8 8 ASN N N 116.231 0.3 1 77 8 8 ASN ND2 N 105.455 0.3 1 78 9 9 GLN H H 6.887 0.020 1 79 9 9 GLN HA H 4.174 0.020 1 80 9 9 GLN HB2 H 0.831 0.020 2 81 9 9 GLN HB3 H -0.797 0.020 2 82 9 9 GLN HG2 H 1.189 0.020 2 83 9 9 GLN HG3 H 1.053 0.020 2 84 9 9 GLN HE21 H 7.373 0.020 1 85 9 9 GLN HE22 H 5.876 0.020 1 86 9 9 GLN C C 173.454 0.3 1 87 9 9 GLN CA C 53.960 0.3 1 88 9 9 GLN CB C 30.691 0.3 1 89 9 9 GLN CG C 33.195 0.3 1 90 9 9 GLN N N 120.762 0.3 1 91 9 9 GLN NE2 N 113.656 0.3 1 92 10 10 TRP H H 8.518 0.020 1 93 10 10 TRP HA H 4.988 0.020 1 94 10 10 TRP HB2 H 3.365 0.020 2 95 10 10 TRP HB3 H 3.237 0.020 2 96 10 10 TRP HD1 H 7.140 0.020 1 97 10 10 TRP HE1 H 10.281 0.020 1 98 10 10 TRP HE3 H 7.446 0.020 1 99 10 10 TRP HZ2 H 7.447 0.020 1 100 10 10 TRP HZ3 H 7.079 0.020 1 101 10 10 TRP HH2 H 7.232 0.020 1 102 10 10 TRP C C 175.281 0.3 1 103 10 10 TRP CA C 56.293 0.3 1 104 10 10 TRP CB C 29.742 0.3 1 105 10 10 TRP CD1 C 127.037 0.3 1 106 10 10 TRP CE3 C 120.073 0.3 1 107 10 10 TRP CZ2 C 114.898 0.3 1 108 10 10 TRP CZ3 C 121.633 0.3 1 109 10 10 TRP CH2 C 124.424 0.3 1 110 10 10 TRP N N 127.775 0.3 1 111 10 10 TRP NE1 N 130.415 0.3 1 112 11 11 GLY H H 8.461 0.020 1 113 11 11 GLY HA2 H 4.085 0.020 2 114 11 11 GLY HA3 H 3.773 0.020 2 115 11 11 GLY C C 174.733 0.3 1 116 11 11 GLY CA C 44.836 0.3 1 117 11 11 GLY N N 107.838 0.3 1 118 12 12 GLY H H 8.138 0.020 1 119 12 12 GLY HA2 H 4.395 0.020 2 120 12 12 GLY HA3 H 3.750 0.020 2 121 12 12 GLY C C 174.133 0.3 1 122 12 12 GLY CA C 43.789 0.3 1 123 12 12 GLY N N 109.696 0.3 1 124 13 13 SER H H 8.215 0.020 1 125 13 13 SER HA H 4.092 0.020 1 126 13 13 SER HB2 H 3.972 0.020 2 127 13 13 SER HB3 H 3.898 0.020 2 128 13 13 SER C C 175.622 0.3 1 129 13 13 SER CA C 60.494 0.3 1 130 13 13 SER CB C 63.028 0.3 1 131 13 13 SER N N 111.308 0.3 1 132 14 14 SER H H 8.213 0.020 1 133 14 14 SER HA H 4.566 0.020 1 134 14 14 SER HB2 H 3.910 0.020 2 135 14 14 SER HB3 H 3.850 0.020 2 136 14 14 SER C C 173.532 0.3 1 137 14 14 SER CA C 57.317 0.3 1 138 14 14 SER CB C 63.230 0.3 1 139 14 14 SER N N 115.290 0.3 1 140 15 15 ALA H H 7.308 0.020 1 141 15 15 ALA HA H 4.403 0.020 1 142 15 15 ALA HB H 1.244 0.020 1 143 15 15 ALA CA C 50.464 0.3 1 144 15 15 ALA CB C 18.229 0.3 1 145 15 15 ALA N N 126.470 0.3 1 146 16 16 PRO HA H 4.409 0.020 1 147 16 16 PRO HB2 H 2.299 0.020 2 148 16 16 PRO HB3 H 1.752 0.020 2 149 16 16 PRO HG2 H 1.956 0.020 1 150 16 16 PRO HG3 H 1.956 0.020 1 151 16 16 PRO HD2 H 3.734 0.020 2 152 16 16 PRO HD3 H 3.531 0.020 2 153 16 16 PRO C C 175.627 0.3 1 154 16 16 PRO CA C 62.392 0.3 1 155 16 16 PRO CB C 32.137 0.3 1 156 16 16 PRO CG C 27.240 0.3 1 157 16 16 PRO CD C 50.071 0.3 1 158 17 17 TRP H H 8.380 0.020 1 159 17 17 TRP HA H 4.318 0.020 1 160 17 17 TRP HB2 H 2.974 0.020 2 161 17 17 TRP HB3 H 2.844 0.020 2 162 17 17 TRP HD1 H 7.224 0.020 1 163 17 17 TRP HE1 H 10.025 0.020 1 164 17 17 TRP HE3 H 6.917 0.020 1 165 17 17 TRP HZ2 H 7.369 0.020 1 166 17 17 TRP HZ3 H 6.602 0.020 1 167 17 17 TRP HH2 H 6.970 0.020 1 168 17 17 TRP C C 175.951 0.3 1 169 17 17 TRP CA C 56.915 0.3 1 170 17 17 TRP CB C 29.409 0.3 1 171 17 17 TRP CD1 C 127.083 0.3 1 172 17 17 TRP CE3 C 119.113 0.3 1 173 17 17 TRP CZ2 C 115.518 0.3 1 174 17 17 TRP CZ3 C 121.859 0.3 1 175 17 17 TRP CH2 C 123.481 0.3 1 176 17 17 TRP N N 120.228 0.3 1 177 17 17 TRP NE1 N 129.795 0.3 1 178 18 18 ASN H H 9.094 0.020 1 179 18 18 ASN HA H 5.086 0.020 1 180 18 18 ASN HB2 H 2.743 0.020 2 181 18 18 ASN HB3 H 2.338 0.020 2 182 18 18 ASN HD21 H 6.448 0.020 1 183 18 18 ASN HD22 H 6.116 0.020 1 184 18 18 ASN C C 174.793 0.3 1 185 18 18 ASN CA C 51.601 0.3 1 186 18 18 ASN CB C 42.648 0.3 1 187 18 18 ASN N N 120.663 0.3 1 188 18 18 ASN ND2 N 113.295 0.3 1 189 19 19 GLU H H 9.013 0.020 1 190 19 19 GLU HA H 4.139 0.020 1 191 19 19 GLU HB2 H 2.230 0.020 1 192 19 19 GLU HB3 H 2.230 0.020 1 193 19 19 GLU HG2 H 2.505 0.020 1 194 19 19 GLU HG3 H 2.505 0.020 1 195 19 19 GLU C C 176.869 0.3 1 196 19 19 GLU CA C 58.600 0.3 1 197 19 19 GLU CB C 29.382 0.3 1 198 19 19 GLU CG C 35.406 0.3 1 199 19 19 GLU N N 122.202 0.3 1 200 20 20 GLY H H 8.926 0.020 1 201 20 20 GLY HA2 H 4.777 0.020 2 202 20 20 GLY HA3 H 3.330 0.020 2 203 20 20 GLY C C 174.878 0.3 1 204 20 20 GLY CA C 44.995 0.3 1 205 20 20 GLY N N 112.893 0.3 1 206 21 21 GLY H H 8.258 0.020 1 207 21 21 GLY HA2 H 4.529 0.020 2 208 21 21 GLY HA3 H 4.059 0.020 2 209 21 21 GLY C C 171.623 0.3 1 210 21 21 GLY CA C 44.398 0.3 1 211 21 21 GLY N N 110.354 0.3 1 212 22 22 GLN H H 8.564 0.020 1 213 22 22 GLN HA H 5.677 0.020 1 214 22 22 GLN HB2 H 2.125 0.020 2 215 22 22 GLN HB3 H 2.015 0.020 2 216 22 22 GLN HG2 H 2.457 0.020 2 217 22 22 GLN HG3 H 2.378 0.020 2 218 22 22 GLN HE21 H 7.766 0.020 1 219 22 22 GLN HE22 H 6.922 0.020 1 220 22 22 GLN C C 175.957 0.3 1 221 22 22 GLN CA C 54.944 0.3 1 222 22 22 GLN CB C 31.085 0.3 1 223 22 22 GLN CG C 34.717 0.3 1 224 22 22 GLN N N 117.541 0.3 1 225 22 22 GLN NE2 N 112.588 0.3 1 226 23 23 TRP H H 9.347 0.020 1 227 23 23 TRP HA H 5.199 0.020 1 228 23 23 TRP HB2 H 3.933 0.020 2 229 23 23 TRP HB3 H 2.799 0.020 2 230 23 23 TRP HD1 H 7.015 0.020 1 231 23 23 TRP HE1 H 9.801 0.020 1 232 23 23 TRP HE3 H 7.672 0.020 1 233 23 23 TRP HZ2 H 7.730 0.020 1 234 23 23 TRP HZ3 H 6.891 0.020 1 235 23 23 TRP HH2 H 7.185 0.020 1 236 23 23 TRP CA C 54.531 0.3 1 237 23 23 TRP CB C 31.683 0.3 1 238 23 23 TRP CD1 C 125.690 0.3 1 239 23 23 TRP CE3 C 121.160 0.3 1 240 23 23 TRP CZ2 C 114.262 0.3 1 241 23 23 TRP CZ3 C 121.201 0.3 1 242 23 23 TRP CH2 C 125.701 0.3 1 243 23 23 TRP N N 127.208 0.3 1 244 23 23 TRP NE1 N 127.602 0.3 1 245 24 24 GLU H H 9.296 0.020 1 246 24 24 GLU HA H 5.508 0.020 1 247 24 24 GLU HB2 H 2.251 0.020 1 248 24 24 GLU HB3 H 2.251 0.020 1 249 24 24 GLU HG2 H 2.147 0.020 1 250 24 24 GLU HG3 H 2.147 0.020 1 251 24 24 GLU C C 174.222 0.3 1 252 24 24 GLU CA C 55.591 0.3 1 253 24 24 GLU CB C 30.615 0.3 1 254 24 24 GLU CG C 35.124 0.3 1 255 24 24 GLU N N 123.504 0.3 1 256 25 25 ILE H H 8.635 0.020 1 257 25 25 ILE HA H 3.436 0.020 1 258 25 25 ILE HB H 1.616 0.020 1 259 25 25 ILE HG12 H 0.902 0.020 1 260 25 25 ILE HG13 H 0.902 0.020 1 261 25 25 ILE HG2 H 0.330 0.020 1 262 25 25 ILE HD1 H 0.382 0.020 1 263 25 25 ILE C C 175.790 0.3 1 264 25 25 ILE CA C 59.627 0.3 1 265 25 25 ILE CB C 40.952 0.3 1 266 25 25 ILE CG1 C 27.016 0.3 1 267 25 25 ILE CG2 C 17.185 0.3 1 268 25 25 ILE CD1 C 12.385 0.3 1 269 25 25 ILE N N 123.447 0.3 1 270 26 26 GLY H H 3.381 0.020 1 271 26 26 GLY HA2 H 4.522 0.020 2 272 26 26 GLY HA3 H 3.268 0.020 2 273 26 26 GLY C C 172.122 0.3 1 274 26 26 GLY CA C 44.078 0.3 1 275 26 26 GLY N N 111.544 0.3 1 276 27 27 SER H H 8.212 0.020 1 277 27 27 SER HA H 4.876 0.020 1 278 27 27 SER HB2 H 4.174 0.020 2 279 27 27 SER HB3 H 3.999 0.020 2 280 27 27 SER C C 174.113 0.3 1 281 27 27 SER CA C 56.954 0.3 1 282 27 27 SER CB C 64.554 0.3 1 283 27 27 SER N N 112.279 0.3 1 284 28 28 ARG H H 7.849 0.020 1 285 28 28 ARG HA H 4.763 0.020 1 286 28 28 ARG HB2 H 1.869 0.020 1 287 28 28 ARG HB3 H 1.869 0.020 1 288 28 28 ARG HG2 H 1.250 0.020 1 289 28 28 ARG HG3 H 1.250 0.020 1 290 28 28 ARG HD2 H 2.681 0.020 1 291 28 28 ARG HD3 H 2.681 0.020 1 292 28 28 ARG HE H 6.454 0.020 1 293 28 28 ARG C C 176.119 0.3 1 294 28 28 ARG CA C 55.117 0.3 1 295 28 28 ARG CB C 31.830 0.3 1 296 28 28 ARG CG C 26.471 0.3 1 297 28 28 ARG CD C 43.204 0.3 1 298 28 28 ARG N N 120.872 0.3 1 299 28 28 ARG NE N 84.869 0.3 1 300 29 29 SER H H 8.892 0.020 1 301 29 29 SER HA H 4.192 0.020 1 302 29 29 SER HB2 H 3.866 0.020 1 303 29 29 SER HB3 H 3.866 0.020 1 304 29 29 SER C C 174.622 0.3 1 305 29 29 SER CA C 60.072 0.3 1 306 29 29 SER CB C 62.876 0.3 1 307 29 29 SER N N 118.985 0.3 1 308 30 30 ASP H H 8.441 0.020 1 309 30 30 ASP HA H 4.618 0.020 1 310 30 30 ASP HB2 H 2.738 0.020 2 311 30 30 ASP HB3 H 2.614 0.020 2 312 30 30 ASP C C 175.101 0.3 1 313 30 30 ASP CA C 53.052 0.3 1 314 30 30 ASP CB C 40.523 0.3 1 315 30 30 ASP N N 117.632 0.3 1 316 31 31 GLN H H 7.029 0.020 1 317 31 31 GLN HA H 4.485 0.020 1 318 31 31 GLN HB2 H 1.926 0.020 2 319 31 31 GLN HB3 H 1.564 0.020 2 320 31 31 GLN HG2 H 2.277 0.020 1 321 31 31 GLN HG3 H 2.277 0.020 1 322 31 31 GLN HE21 H 7.575 0.020 1 323 31 31 GLN HE22 H 6.867 0.020 1 324 31 31 GLN C C 173.453 0.3 1 325 31 31 GLN CA C 54.868 0.3 1 326 31 31 GLN CB C 33.249 0.3 1 327 31 31 GLN CG C 34.213 0.3 1 328 31 31 GLN N N 118.273 0.3 1 329 31 31 GLN NE2 N 112.991 0.3 1 330 32 32 ASN H H 8.713 0.020 1 331 32 32 ASN HA H 5.120 0.020 1 332 32 32 ASN HB2 H 2.902 0.020 2 333 32 32 ASN HB3 H 2.692 0.020 2 334 32 32 ASN HD21 H 7.473 0.020 1 335 32 32 ASN HD22 H 6.836 0.020 1 336 32 32 ASN C C 175.198 0.3 1 337 32 32 ASN CA C 51.869 0.3 1 338 32 32 ASN CB C 39.630 0.3 1 339 32 32 ASN N N 120.865 0.3 1 340 32 32 ASN ND2 N 111.560 0.3 1 341 33 33 VAL H H 8.542 0.020 1 342 33 33 VAL HA H 3.705 0.020 1 343 33 33 VAL HB H 1.714 0.020 1 344 33 33 VAL HG1 H 0.742 0.020 2 345 33 33 VAL HG2 H 0.624 0.020 2 346 33 33 VAL C C 174.950 0.3 1 347 33 33 VAL CA C 63.847 0.3 1 348 33 33 VAL CB C 32.350 0.3 1 349 33 33 VAL CG1 C 23.733 0.3 1 350 33 33 VAL CG2 C 21.926 0.3 1 351 33 33 VAL N N 122.111 0.3 1 352 34 34 VAL H H 8.744 0.020 1 353 34 34 VAL HA H 4.645 0.020 1 354 34 34 VAL HB H 2.522 0.020 1 355 34 34 VAL HG1 H 0.822 0.020 2 356 34 34 VAL HG2 H 0.651 0.020 2 357 34 34 VAL C C 175.574 0.3 1 358 34 34 VAL CA C 59.974 0.3 1 359 34 34 VAL CB C 33.029 0.3 1 360 34 34 VAL CG1 C 20.479 0.3 1 361 34 34 VAL CG2 C 18.170 0.3 1 362 34 34 VAL N N 113.282 0.3 1 363 35 35 ALA H H 7.677 0.020 1 364 35 35 ALA HA H 4.803 0.020 1 365 35 35 ALA HB H 1.472 0.020 1 366 35 35 ALA C C 175.947 0.3 1 367 35 35 ALA CA C 53.250 0.3 1 368 35 35 ALA CB C 21.628 0.3 1 369 35 35 ALA N N 122.102 0.3 1 370 36 36 ILE H H 8.126 0.020 1 371 36 36 ILE HA H 4.028 0.020 1 372 36 36 ILE HB H 1.363 0.020 1 373 36 36 ILE HG12 H 1.236 0.020 2 374 36 36 ILE HG13 H 0.717 0.020 2 375 36 36 ILE HG2 H 0.457 0.020 1 376 36 36 ILE HD1 H 0.592 0.020 1 377 36 36 ILE C C 173.116 0.3 1 378 36 36 ILE CA C 62.182 0.3 1 379 36 36 ILE CB C 42.485 0.3 1 380 36 36 ILE CG1 C 27.663 0.3 1 381 36 36 ILE CG2 C 17.891 0.3 1 382 36 36 ILE CD1 C 14.019 0.3 1 383 36 36 ILE N N 118.005 0.3 1 384 37 37 ASN H H 8.577 0.020 1 385 37 37 ASN HA H 5.681 0.020 1 386 37 37 ASN HB2 H 2.772 0.020 2 387 37 37 ASN HB3 H 2.580 0.020 2 388 37 37 ASN HD21 H 7.429 0.020 1 389 37 37 ASN HD22 H 6.626 0.020 1 390 37 37 ASN C C 174.854 0.3 1 391 37 37 ASN CA C 52.530 0.3 1 392 37 37 ASN CB C 38.853 0.3 1 393 37 37 ASN N N 125.632 0.3 1 394 37 37 ASN ND2 N 110.032 0.3 1 395 38 38 VAL H H 8.874 0.020 1 396 38 38 VAL HA H 5.203 0.020 1 397 38 38 VAL HB H 1.571 0.020 1 398 38 38 VAL HG1 H 0.017 0.020 2 399 38 38 VAL HG2 H 0.317 0.020 2 400 38 38 VAL C C 174.854 0.3 1 401 38 38 VAL CA C 57.980 0.3 1 402 38 38 VAL CB C 36.044 0.3 1 403 38 38 VAL CG1 C 21.104 0.3 1 404 38 38 VAL CG2 C 19.183 0.3 1 405 38 38 VAL N N 114.223 0.3 1 406 39 39 GLU H H 8.761 0.020 1 407 39 39 GLU HA H 5.082 0.020 1 408 39 39 GLU HB2 H 2.098 0.020 1 409 39 39 GLU HB3 H 2.098 0.020 1 410 39 39 GLU HG2 H 2.254 0.020 1 411 39 39 GLU HG3 H 2.254 0.020 1 412 39 39 GLU C C 174.548 0.3 1 413 39 39 GLU CA C 54.993 0.3 1 414 39 39 GLU CB C 33.578 0.3 1 415 39 39 GLU CG C 34.529 0.3 1 416 39 39 GLU N N 118.277 0.3 1 417 40 40 SER H H 8.500 0.020 1 418 40 40 SER HA H 5.265 0.020 1 419 40 40 SER HB2 H 4.184 0.020 2 420 40 40 SER HB3 H 3.675 0.020 2 421 40 40 SER C C 175.783 0.3 1 422 40 40 SER CA C 55.880 0.3 1 423 40 40 SER CB C 65.911 0.3 1 424 40 40 SER N N 114.960 0.3 1 425 41 41 GLY H H 9.533 0.020 1 426 41 41 GLY HA2 H 4.721 0.020 2 427 41 41 GLY HA3 H 3.714 0.020 2 428 41 41 GLY C C 174.119 0.3 1 429 41 41 GLY CA C 44.688 0.3 1 430 41 41 GLY N N 117.567 0.3 1 431 42 42 ASP H H 8.644 0.020 1 432 42 42 ASP HA H 4.800 0.020 1 433 42 42 ASP HB2 H 3.006 0.020 2 434 42 42 ASP HB3 H 2.390 0.020 2 435 42 42 ASP C C 176.121 0.3 1 436 42 42 ASP CA C 52.146 0.3 1 437 42 42 ASP CB C 39.354 0.3 1 438 42 42 ASP N N 122.141 0.3 1 439 43 43 ASP H H 9.111 0.020 1 440 43 43 ASP HA H 4.229 0.020 1 441 43 43 ASP HB2 H 2.969 0.020 2 442 43 43 ASP HB3 H 2.836 0.020 2 443 43 43 ASP C C 176.018 0.3 1 444 43 43 ASP CA C 55.249 0.3 1 445 43 43 ASP CB C 38.559 0.3 1 446 43 43 ASP N N 116.025 0.3 1 447 44 44 GLY H H 9.063 0.020 1 448 44 44 GLY HA2 H 4.202 0.020 2 449 44 44 GLY HA3 H 3.621 0.020 2 450 44 44 GLY C C 173.922 0.3 1 451 44 44 GLY CA C 45.301 0.3 1 452 44 44 GLY N N 104.263 0.3 1 453 45 45 GLN H H 7.356 0.020 1 454 45 45 GLN HA H 4.086 0.020 1 455 45 45 GLN HB2 H 2.105 0.020 2 456 45 45 GLN HB3 H 2.005 0.020 2 457 45 45 GLN HG2 H 2.476 0.020 2 458 45 45 GLN HG3 H 2.376 0.020 2 459 45 45 GLN HE21 H 7.442 0.020 1 460 45 45 GLN HE22 H 6.798 0.020 1 461 45 45 GLN C C 176.284 0.3 1 462 45 45 GLN CA C 58.118 0.3 1 463 45 45 GLN CB C 27.674 0.3 1 464 45 45 GLN CG C 33.793 0.3 1 465 45 45 GLN N N 121.691 0.3 1 466 45 45 GLN NE2 N 112.410 0.3 1 467 46 46 THR H H 10.123 0.020 1 468 46 46 THR HA H 5.355 0.020 1 469 46 46 THR HB H 4.120 0.020 1 470 46 46 THR HG2 H 1.232 0.020 1 471 46 46 THR C C 174.451 0.3 1 472 46 46 THR CA C 59.644 0.3 1 473 46 46 THR CB C 72.714 0.3 1 474 46 46 THR CG2 C 22.151 0.3 1 475 46 46 THR N N 111.843 0.3 1 476 47 47 LEU H H 8.364 0.020 1 477 47 47 LEU HA H 4.807 0.020 1 478 47 47 LEU HB2 H 1.412 0.020 2 479 47 47 LEU HB3 H 0.961 0.020 2 480 47 47 LEU HG H 1.376 0.020 1 481 47 47 LEU HD1 H 0.134 0.020 2 482 47 47 LEU HD2 H 0.474 0.020 2 483 47 47 LEU C C 175.487 0.3 1 484 47 47 LEU CA C 53.070 0.3 1 485 47 47 LEU CB C 48.003 0.3 1 486 47 47 LEU CG C 26.182 0.3 1 487 47 47 LEU CD1 C 25.317 0.3 1 488 47 47 LEU CD2 C 23.361 0.3 1 489 47 47 LEU N N 119.302 0.3 1 490 48 48 ASN H H 8.748 0.020 1 491 48 48 ASN HA H 5.729 0.020 1 492 48 48 ASN HB2 H 2.889 0.020 2 493 48 48 ASN HB3 H 2.763 0.020 2 494 48 48 ASN HD21 H 7.580 0.020 1 495 48 48 ASN HD22 H 6.870 0.020 1 496 48 48 ASN C C 174.460 0.3 1 497 48 48 ASN CA C 52.739 0.3 1 498 48 48 ASN CB C 43.413 0.3 1 499 48 48 ASN N N 116.844 0.3 1 500 48 48 ASN ND2 N 113.524 0.3 1 501 49 49 GLY H H 8.744 0.020 1 502 49 49 GLY HA2 H 5.223 0.020 2 503 49 49 GLY HA3 H 4.105 0.020 2 504 49 49 GLY C C 172.126 0.3 1 505 49 49 GLY CA C 46.491 0.3 1 506 49 49 GLY N N 109.417 0.3 1 507 50 50 THR H H 8.799 0.020 1 508 50 50 THR HA H 5.556 0.020 1 509 50 50 THR HB H 4.241 0.020 1 510 50 50 THR HG2 H 1.197 0.020 1 511 50 50 THR C C 171.790 0.3 1 512 50 50 THR CA C 59.371 0.3 1 513 50 50 THR CB C 72.799 0.3 1 514 50 50 THR CG2 C 20.285 0.3 1 515 50 50 THR N N 119.162 0.3 1 516 51 51 MET H H 9.062 0.020 1 517 51 51 MET HA H 4.886 0.020 1 518 51 51 MET HB2 H 1.728 0.020 1 519 51 51 MET HB3 H 1.728 0.020 1 520 51 51 MET HG2 H 2.357 0.020 2 521 51 51 MET HG3 H 2.147 0.020 2 522 51 51 MET HE H 1.531 0.020 1 523 51 51 MET C C 172.708 0.3 1 524 51 51 MET CA C 54.722 0.3 1 525 51 51 MET CB C 34.557 0.3 1 526 51 51 MET CG C 30.027 0.3 1 527 51 51 MET CE C 17.861 0.3 1 528 51 51 MET N N 115.232 0.3 1 529 52 52 THR H H 8.685 0.020 1 530 52 52 THR HA H 4.682 0.020 1 531 52 52 THR HB H 3.647 0.020 1 532 52 52 THR HG2 H 1.023 0.020 1 533 52 52 THR C C 173.952 0.3 1 534 52 52 THR CA C 61.395 0.3 1 535 52 52 THR CB C 71.734 0.3 1 536 52 52 THR CG2 C 22.587 0.3 1 537 52 52 THR N N 113.697 0.3 1 538 53 53 TYR H H 10.112 0.020 1 539 53 53 TYR HA H 4.800 0.020 1 540 53 53 TYR HB2 H 2.761 0.020 2 541 53 53 TYR HB3 H 2.538 0.020 2 542 53 53 TYR HD1 H 6.910 0.020 1 543 53 53 TYR HD2 H 6.910 0.020 1 544 53 53 TYR HE1 H 7.047 0.020 1 545 53 53 TYR HE2 H 7.047 0.020 1 546 53 53 TYR C C 175.214 0.3 1 547 53 53 TYR CA C 58.881 0.3 1 548 53 53 TYR CB C 40.512 0.3 1 549 53 53 TYR CD1 C 132.880 0.3 1 550 53 53 TYR CE1 C 118.386 0.3 1 551 53 53 TYR N N 129.086 0.3 1 552 54 54 ALA H H 8.704 0.020 1 553 54 54 ALA HA H 4.002 0.020 1 554 54 54 ALA HB H 1.417 0.020 1 555 54 54 ALA C C 178.285 0.3 1 556 54 54 ALA CA C 53.971 0.3 1 557 54 54 ALA CB C 18.717 0.3 1 558 54 54 ALA N N 119.947 0.3 1 559 55 55 GLY H H 8.745 0.020 1 560 55 55 GLY HA2 H 4.202 0.020 2 561 55 55 GLY HA3 H 3.714 0.020 2 562 55 55 GLY C C 173.903 0.3 1 563 55 55 GLY CA C 45.016 0.3 1 564 55 55 GLY N N 110.940 0.3 1 565 56 56 GLU H H 8.039 0.020 1 566 56 56 GLU HA H 4.709 0.020 1 567 56 56 GLU HB2 H 2.392 0.020 1 568 56 56 GLU HB3 H 2.392 0.020 1 569 56 56 GLU HG2 H 2.174 0.020 2 570 56 56 GLU HG3 H 1.980 0.020 2 571 56 56 GLU C C 175.906 0.3 1 572 56 56 GLU CA C 54.423 0.3 1 573 56 56 GLU CB C 32.824 0.3 1 574 56 56 GLU CG C 36.333 0.3 1 575 56 56 GLU N N 120.073 0.3 1 576 57 57 GLY H H 7.937 0.020 1 577 57 57 GLY HA2 H 4.557 0.020 2 578 57 57 GLY HA3 H 3.789 0.020 2 579 57 57 GLY CA C 43.802 0.3 1 580 57 57 GLY N N 105.298 0.3 1 581 58 58 PRO HA H 4.934 0.020 1 582 58 58 PRO HB2 H 2.089 0.020 2 583 58 58 PRO HB3 H 1.752 0.020 2 584 58 58 PRO HG2 H 2.045 0.020 2 585 58 58 PRO HG3 H 1.956 0.020 2 586 58 58 PRO HD2 H 3.626 0.020 1 587 58 58 PRO HD3 H 3.626 0.020 1 588 58 58 PRO C C 177.785 0.3 1 589 58 58 PRO CA C 63.132 0.3 1 590 58 58 PRO CB C 31.840 0.3 1 591 58 58 PRO CG C 27.347 0.3 1 592 58 58 PRO CD C 49.050 0.3 1 593 59 59 ILE H H 9.600 0.020 1 594 59 59 ILE HA H 4.988 0.020 1 595 59 59 ILE HB H 2.323 0.020 1 596 59 59 ILE HG12 H 1.666 0.020 2 597 59 59 ILE HG13 H 1.414 0.020 2 598 59 59 ILE HG2 H 1.236 0.020 1 599 59 59 ILE HD1 H 1.130 0.020 1 600 59 59 ILE C C 175.688 0.3 1 601 59 59 ILE CA C 59.543 0.3 1 602 59 59 ILE CB C 42.288 0.3 1 603 59 59 ILE CG1 C 24.371 0.3 1 604 59 59 ILE CG2 C 17.854 0.3 1 605 59 59 ILE CD1 C 14.144 0.3 1 606 59 59 ILE N N 117.386 0.3 1 607 60 60 GLY H H 8.957 0.020 1 608 60 60 GLY HA2 H 4.457 0.020 2 609 60 60 GLY HA3 H 3.834 0.020 2 610 60 60 GLY C C 173.787 0.3 1 611 60 60 GLY CA C 46.235 0.3 1 612 60 60 GLY N N 107.164 0.3 1 613 61 61 PHE H H 8.788 0.020 1 614 61 61 PHE HA H 5.223 0.020 1 615 61 61 PHE HB2 H 2.574 0.020 2 616 61 61 PHE HB3 H 2.330 0.020 2 617 61 61 PHE HD1 H 6.655 0.020 1 618 61 61 PHE HD2 H 6.655 0.020 1 619 61 61 PHE HE1 H 6.242 0.020 1 620 61 61 PHE HE2 H 6.242 0.020 1 621 61 61 PHE HZ H 6.055 0.020 1 622 61 61 PHE C C 173.126 0.3 1 623 61 61 PHE CA C 56.861 0.3 1 624 61 61 PHE CB C 43.217 0.3 1 625 61 61 PHE CD1 C 131.368 0.3 1 626 61 61 PHE CE1 C 131.651 0.3 1 627 61 61 PHE CZ C 128.222 0.3 1 628 61 61 PHE N N 124.597 0.3 1 629 62 62 ARG H H 8.405 0.020 1 630 62 62 ARG HA H 5.132 0.020 1 631 62 62 ARG HB2 H 1.487 0.020 2 632 62 62 ARG HB3 H 1.292 0.020 2 633 62 62 ARG HG2 H 1.020 0.020 1 634 62 62 ARG HG3 H 1.020 0.020 1 635 62 62 ARG HD2 H 2.086 0.020 1 636 62 62 ARG HD3 H 2.086 0.020 1 637 62 62 ARG HE H 6.115 0.020 1 638 62 62 ARG C C 172.456 0.3 1 639 62 62 ARG CA C 54.954 0.3 1 640 62 62 ARG CB C 32.870 0.3 1 641 62 62 ARG CG C 25.212 0.3 1 642 62 62 ARG CD C 42.739 0.3 1 643 62 62 ARG N N 129.706 0.3 1 644 62 62 ARG NE N 83.993 0.3 1 645 63 63 ALA H H 8.628 0.020 1 646 63 63 ALA HA H 5.345 0.020 1 647 63 63 ALA HB H 1.031 0.020 1 648 63 63 ALA C C 176.120 0.3 1 649 63 63 ALA CA C 49.919 0.3 1 650 63 63 ALA CB C 24.773 0.3 1 651 63 63 ALA N N 122.744 0.3 1 652 64 64 THR H H 8.315 0.020 1 653 64 64 THR HA H 4.848 0.020 1 654 64 64 THR HB H 3.863 0.020 1 655 64 64 THR HG2 H 1.127 0.020 1 656 64 64 THR C C 172.957 0.3 1 657 64 64 THR CA C 61.211 0.3 1 658 64 64 THR CB C 71.064 0.3 1 659 64 64 THR CG2 C 20.937 0.3 1 660 64 64 THR N N 116.855 0.3 1 661 65 65 LEU H H 8.877 0.020 1 662 65 65 LEU HA H 3.362 0.020 1 663 65 65 LEU HB2 H 1.782 0.020 2 664 65 65 LEU HB3 H 1.351 0.020 2 665 65 65 LEU HG H 1.024 0.020 1 666 65 65 LEU HD1 H 0.736 0.020 2 667 65 65 LEU HD2 H 0.289 0.020 2 668 65 65 LEU C C 176.459 0.3 1 669 65 65 LEU CA C 55.687 0.3 1 670 65 65 LEU CB C 41.711 0.3 1 671 65 65 LEU CG C 26.525 0.3 1 672 65 65 LEU CD1 C 26.429 0.3 1 673 65 65 LEU CD2 C 20.296 0.3 1 674 65 65 LEU N N 129.360 0.3 1 675 66 66 LEU H H 9.320 0.020 1 676 66 66 LEU HA H 4.376 0.020 1 677 66 66 LEU HB2 H 1.565 0.020 2 678 66 66 LEU HB3 H 1.492 0.020 2 679 66 66 LEU HG H 1.626 0.020 1 680 66 66 LEU HD1 H 0.812 0.020 2 681 66 66 LEU HD2 H 0.759 0.020 2 682 66 66 LEU C C 177.621 0.3 1 683 66 66 LEU CA C 54.700 0.3 1 684 66 66 LEU CB C 42.302 0.3 1 685 66 66 LEU CG C 26.494 0.3 1 686 66 66 LEU CD1 C 25.155 0.3 1 687 66 66 LEU CD2 C 21.686 0.3 1 688 66 66 LEU N N 128.683 0.3 1 689 67 67 GLY H H 6.639 0.020 1 690 67 67 GLY HA2 H 4.383 0.020 2 691 67 67 GLY HA3 H 3.625 0.020 2 692 67 67 GLY C C 173.618 0.3 1 693 67 67 GLY CA C 43.367 0.3 1 694 67 67 GLY N N 105.361 0.3 1 695 68 68 ASN H H 9.236 0.020 1 696 68 68 ASN HA H 4.331 0.020 1 697 68 68 ASN HB2 H 2.921 0.020 2 698 68 68 ASN HB3 H 2.653 0.020 2 699 68 68 ASN HD21 H 7.561 0.020 1 700 68 68 ASN HD22 H 6.858 0.020 1 701 68 68 ASN C C 174.316 0.3 1 702 68 68 ASN CA C 54.552 0.3 1 703 68 68 ASN CB C 37.165 0.3 1 704 68 68 ASN N N 121.848 0.3 1 705 68 68 ASN ND2 N 112.658 0.3 1 706 69 69 ASN H H 8.651 0.020 1 707 69 69 ASN HA H 4.080 0.020 1 708 69 69 ASN HB2 H 3.082 0.020 2 709 69 69 ASN HB3 H 2.861 0.020 2 710 69 69 ASN HD21 H 7.209 0.020 1 711 69 69 ASN HD22 H 6.981 0.020 1 712 69 69 ASN C C 171.456 0.3 1 713 69 69 ASN CA C 55.750 0.3 1 714 69 69 ASN CB C 37.306 0.3 1 715 69 69 ASN N N 109.509 0.3 1 716 69 69 ASN ND2 N 112.499 0.3 1 717 70 70 SER H H 7.693 0.020 1 718 70 70 SER HA H 5.437 0.020 1 719 70 70 SER HB2 H 3.900 0.020 2 720 70 70 SER HB3 H 3.817 0.020 2 721 70 70 SER C C 173.750 0.3 1 722 70 70 SER CA C 57.139 0.3 1 723 70 70 SER CB C 63.818 0.3 1 724 70 70 SER N N 113.479 0.3 1 725 71 71 TYR H H 9.326 0.020 1 726 71 71 TYR HA H 5.143 0.020 1 727 71 71 TYR HB2 H 2.404 0.020 1 728 71 71 TYR HB3 H 2.404 0.020 1 729 71 71 TYR CA C 56.648 0.3 1 730 71 71 TYR CB C 42.445 0.3 1 731 71 71 TYR N N 123.132 0.3 1 732 72 72 GLU H H 8.624 0.020 1 733 72 72 GLU HA H 4.806 0.020 1 734 72 72 GLU HB2 H 2.027 0.020 1 735 72 72 GLU HB3 H 2.027 0.020 1 736 72 72 GLU HG2 H 2.150 0.020 1 737 72 72 GLU HG3 H 2.150 0.020 1 738 72 72 GLU C C 175.698 0.3 1 739 72 72 GLU CA C 55.167 0.3 1 740 72 72 GLU CB C 30.184 0.3 1 741 72 72 GLU CG C 35.120 0.3 1 742 72 72 GLU N N 122.396 0.3 1 743 73 73 VAL H H 8.564 0.020 1 744 73 73 VAL HA H 4.199 0.020 1 745 73 73 VAL HB H 1.257 0.020 1 746 73 73 VAL HG1 H -0.204 0.020 2 747 73 73 VAL HG2 H -0.350 0.020 2 748 73 73 VAL C C 175.369 0.3 1 749 73 73 VAL CA C 61.480 0.3 1 750 73 73 VAL CB C 33.333 0.3 1 751 73 73 VAL CG1 C 20.898 0.3 1 752 73 73 VAL CG2 C 20.180 0.3 1 753 73 73 VAL N N 128.513 0.3 1 754 74 74 GLU H H 9.011 0.020 1 755 74 74 GLU HA H 5.087 0.020 1 756 74 74 GLU HB2 H 1.736 0.020 1 757 74 74 GLU HB3 H 1.736 0.020 1 758 74 74 GLU HG2 H 2.073 0.020 1 759 74 74 GLU HG3 H 2.073 0.020 1 760 74 74 GLU C C 174.415 0.3 1 761 74 74 GLU CA C 54.337 0.3 1 762 74 74 GLU CB C 35.157 0.3 1 763 74 74 GLU CG C 36.428 0.3 1 764 74 74 GLU N N 124.842 0.3 1 765 75 75 ASN H H 9.424 0.020 1 766 75 75 ASN HA H 6.139 0.020 1 767 75 75 ASN HB2 H 3.111 0.020 2 768 75 75 ASN HB3 H 2.682 0.020 2 769 75 75 ASN HD21 H 8.019 0.020 1 770 75 75 ASN HD22 H 5.934 0.020 1 771 75 75 ASN C C 172.703 0.3 1 772 75 75 ASN CA C 51.825 0.3 1 773 75 75 ASN CB C 45.896 0.3 1 774 75 75 ASN N N 116.136 0.3 1 775 75 75 ASN ND2 N 105.659 0.3 1 776 76 76 GLN H H 7.106 0.020 1 777 76 76 GLN HA H 4.040 0.020 1 778 76 76 GLN HB2 H 0.774 0.020 2 779 76 76 GLN HB3 H -0.947 0.020 2 780 76 76 GLN HG2 H 1.180 0.020 2 781 76 76 GLN HG3 H 0.995 0.020 2 782 76 76 GLN HE21 H 7.415 0.020 1 783 76 76 GLN HE22 H 5.979 0.020 1 784 76 76 GLN C C 173.113 0.3 1 785 76 76 GLN CA C 54.223 0.3 1 786 76 76 GLN CB C 30.348 0.3 1 787 76 76 GLN CG C 33.051 0.3 1 788 76 76 GLN N N 120.762 0.3 1 789 76 76 GLN NE2 N 113.634 0.3 1 790 77 77 TRP H H 8.181 0.020 1 791 77 77 TRP HA H 5.152 0.020 1 792 77 77 TRP HB2 H 3.456 0.020 2 793 77 77 TRP HB3 H 3.252 0.020 2 794 77 77 TRP HD1 H 7.076 0.020 1 795 77 77 TRP HE1 H 10.144 0.020 1 796 77 77 TRP HE3 H 7.308 0.020 1 797 77 77 TRP HZ2 H 7.009 0.020 1 798 77 77 TRP HZ3 H 6.985 0.020 1 799 77 77 TRP HH2 H 6.942 0.020 1 800 77 77 TRP C C 175.502 0.3 1 801 77 77 TRP CA C 55.764 0.3 1 802 77 77 TRP CB C 29.999 0.3 1 803 77 77 TRP CD1 C 127.163 0.3 1 804 77 77 TRP CE3 C 119.490 0.3 1 805 77 77 TRP CZ2 C 114.171 0.3 1 806 77 77 TRP CZ3 C 121.193 0.3 1 807 77 77 TRP CH2 C 124.200 0.3 1 808 77 77 TRP N N 125.598 0.3 1 809 77 77 TRP NE1 N 130.430 0.3 1 810 78 78 GLY H H 8.778 0.020 1 811 78 78 GLY HA2 H 4.174 0.020 2 812 78 78 GLY HA3 H 3.832 0.020 2 813 78 78 GLY C C 174.611 0.3 1 814 78 78 GLY CA C 44.902 0.3 1 815 78 78 GLY N N 107.901 0.3 1 816 79 79 GLY H H 8.198 0.020 1 817 79 79 GLY HA2 H 4.396 0.020 2 818 79 79 GLY HA3 H 3.750 0.020 2 819 79 79 GLY C C 173.782 0.3 1 820 79 79 GLY CA C 43.793 0.3 1 821 79 79 GLY N N 109.844 0.3 1 822 80 80 ASP H H 8.132 0.020 1 823 80 80 ASP HA H 4.241 0.020 1 824 80 80 ASP HB2 H 2.685 0.020 1 825 80 80 ASP HB3 H 2.685 0.020 1 826 80 80 ASP C C 177.285 0.3 1 827 80 80 ASP CA C 56.183 0.3 1 828 80 80 ASP CB C 40.523 0.3 1 829 80 80 ASP N N 115.837 0.3 1 830 81 81 SER H H 8.179 0.020 1 831 81 81 SER HA H 4.513 0.020 1 832 81 81 SER HB2 H 3.919 0.020 2 833 81 81 SER HB3 H 3.850 0.020 2 834 81 81 SER C C 173.684 0.3 1 835 81 81 SER CA C 57.232 0.3 1 836 81 81 SER CB C 63.170 0.3 1 837 81 81 SER N N 112.690 0.3 1 838 82 82 ALA H H 7.274 0.020 1 839 82 82 ALA HA H 4.403 0.020 1 840 82 82 ALA HB H 1.242 0.020 1 841 82 82 ALA CA C 50.466 0.3 1 842 82 82 ALA CB C 18.198 0.3 1 843 82 82 ALA N N 126.310 0.3 1 844 83 83 PRO HA H 4.373 0.020 1 845 83 83 PRO HB2 H 2.192 0.020 2 846 83 83 PRO HB3 H 1.357 0.020 2 847 83 83 PRO HG2 H 1.810 0.020 1 848 83 83 PRO HG3 H 1.810 0.020 1 849 83 83 PRO HD2 H 3.734 0.020 2 850 83 83 PRO HD3 H 3.531 0.020 2 851 83 83 PRO C C 175.378 0.3 1 852 83 83 PRO CA C 62.327 0.3 1 853 83 83 PRO CB C 32.164 0.3 1 854 83 83 PRO CG C 27.223 0.3 1 855 83 83 PRO CD C 50.071 0.3 1 856 84 84 TRP H H 8.329 0.020 1 857 84 84 TRP HA H 4.271 0.020 1 858 84 84 TRP HB2 H 2.838 0.020 2 859 84 84 TRP HB3 H 2.726 0.020 2 860 84 84 TRP HD1 H 7.133 0.020 1 861 84 84 TRP HE1 H 9.966 0.020 1 862 84 84 TRP HE3 H 6.906 0.020 1 863 84 84 TRP HZ2 H 7.333 0.020 1 864 84 84 TRP HZ3 H 6.640 0.020 1 865 84 84 TRP HH2 H 6.971 0.020 1 866 84 84 TRP C C 176.358 0.3 1 867 84 84 TRP CA C 56.946 0.3 1 868 84 84 TRP CB C 29.716 0.3 1 869 84 84 TRP CD1 C 127.150 0.3 1 870 84 84 TRP CE3 C 119.003 0.3 1 871 84 84 TRP CZ2 C 115.476 0.3 1 872 84 84 TRP CZ3 C 121.324 0.3 1 873 84 84 TRP CH2 C 123.089 0.3 1 874 84 84 TRP N N 120.106 0.3 1 875 84 84 TRP NE1 N 130.657 0.3 1 876 85 85 HIS H H 9.204 0.020 1 877 85 85 HIS HA H 4.918 0.020 1 878 85 85 HIS HB2 H 3.301 0.020 2 879 85 85 HIS HB3 H 2.712 0.020 2 880 85 85 HIS HD2 H 6.182 0.020 1 881 85 85 HIS HE1 H 8.401 0.020 1 882 85 85 HIS C C 174.950 0.3 1 883 85 85 HIS CA C 53.469 0.3 1 884 85 85 HIS CB C 31.673 0.3 1 885 85 85 HIS CD2 C 121.226 0.3 1 886 85 85 HIS CE1 C 135.289 0.3 1 887 85 85 HIS N N 118.543 0.3 1 888 86 86 SER H H 9.168 0.020 1 889 86 86 SER HA H 4.412 0.020 1 890 86 86 SER HB2 H 4.182 0.020 2 891 86 86 SER HB3 H 4.035 0.020 2 892 86 86 SER C C 175.691 0.3 1 893 86 86 SER CA C 60.257 0.3 1 894 86 86 SER CB C 63.015 0.3 1 895 86 86 SER N N 117.803 0.3 1 896 87 87 GLY H H 9.284 0.020 1 897 87 87 GLY HA2 H 4.886 0.020 2 898 87 87 GLY HA3 H 3.348 0.020 2 899 87 87 GLY C C 174.288 0.3 1 900 87 87 GLY CA C 44.701 0.3 1 901 87 87 GLY N N 115.773 0.3 1 902 88 88 GLY H H 8.054 0.020 1 903 88 88 GLY HA2 H 4.528 0.020 2 904 88 88 GLY HA3 H 3.976 0.020 2 905 88 88 GLY C C 171.120 0.3 1 906 88 88 GLY CA C 44.594 0.3 1 907 88 88 GLY N N 109.162 0.3 1 908 89 89 ASN H H 8.516 0.020 1 909 89 89 ASN HA H 6.038 0.020 1 910 89 89 ASN HB2 H 2.754 0.020 2 911 89 89 ASN HB3 H 2.710 0.020 2 912 89 89 ASN HD21 H 7.313 0.020 1 913 89 89 ASN HD22 H 6.791 0.020 1 914 89 89 ASN C C 175.287 0.3 1 915 89 89 ASN CA C 51.865 0.3 1 916 89 89 ASN CB C 39.605 0.3 1 917 89 89 ASN N N 117.048 0.3 1 918 89 89 ASN ND2 N 110.317 0.3 1 919 90 90 TRP H H 9.282 0.020 1 920 90 90 TRP HA H 5.253 0.020 1 921 90 90 TRP HB2 H 3.965 0.020 2 922 90 90 TRP HB3 H 2.715 0.020 2 923 90 90 TRP HD1 H 7.034 0.020 1 924 90 90 TRP HE1 H 10.005 0.020 1 925 90 90 TRP HE3 H 7.781 0.020 1 926 90 90 TRP HZ2 H 7.871 0.020 1 927 90 90 TRP HZ3 H 6.942 0.020 1 928 90 90 TRP HH2 H 7.305 0.020 1 929 90 90 TRP C C 175.278 0.3 1 930 90 90 TRP CA C 54.268 0.3 1 931 90 90 TRP CB C 31.958 0.3 1 932 90 90 TRP CD1 C 126.375 0.3 1 933 90 90 TRP CE3 C 120.851 0.3 1 934 90 90 TRP CZ2 C 114.237 0.3 1 935 90 90 TRP CZ3 C 121.774 0.3 1 936 90 90 TRP CH2 C 125.214 0.3 1 937 90 90 TRP N N 125.844 0.3 1 938 90 90 TRP NE1 N 128.459 0.3 1 939 91 91 ILE H H 9.318 0.020 1 940 91 91 ILE HA H 5.446 0.020 1 941 91 91 ILE HB H 1.960 0.020 1 942 91 91 ILE HG12 H 1.721 0.020 2 943 91 91 ILE HG13 H 1.255 0.020 2 944 91 91 ILE HG2 H 1.006 0.020 1 945 91 91 ILE HD1 H 0.956 0.020 1 946 91 91 ILE C C 175.489 0.3 1 947 91 91 ILE CA C 60.826 0.3 1 948 91 91 ILE CB C 39.676 0.3 1 949 91 91 ILE CG1 C 26.757 0.3 1 950 91 91 ILE CG2 C 16.880 0.3 1 951 91 91 ILE CD1 C 12.629 0.3 1 952 91 91 ILE N N 123.134 0.3 1 953 92 92 LEU H H 8.463 0.020 1 954 92 92 LEU HA H 3.942 0.020 1 955 92 92 LEU HB2 H 1.716 0.020 2 956 92 92 LEU HB3 H 0.534 0.020 2 957 92 92 LEU HG H 1.592 0.020 1 958 92 92 LEU HD1 H 1.269 0.020 2 959 92 92 LEU HD2 H 0.220 0.020 2 960 92 92 LEU C C 173.620 0.3 1 961 92 92 LEU CA C 52.256 0.3 1 962 92 92 LEU CB C 43.508 0.3 1 963 92 92 LEU CG C 25.826 0.3 1 964 92 92 LEU CD1 C 24.675 0.3 1 965 92 92 LEU CD2 C 24.054 0.3 1 966 92 92 LEU N N 123.452 0.3 1 967 93 93 GLY H H 2.937 0.020 1 968 93 93 GLY HA2 H 4.581 0.020 2 969 93 93 GLY HA3 H 3.145 0.020 2 970 93 93 GLY C C 172.284 0.3 1 971 93 93 GLY CA C 43.500 0.3 1 972 93 93 GLY N N 103.987 0.3 1 973 94 94 SER H H 7.919 0.020 1 974 94 94 SER HA H 4.711 0.020 1 975 94 94 SER HB2 H 4.133 0.020 2 976 94 94 SER HB3 H 3.913 0.020 2 977 94 94 SER C C 174.784 0.3 1 978 94 94 SER CA C 56.555 0.3 1 979 94 94 SER CB C 65.051 0.3 1 980 94 94 SER N N 110.274 0.3 1 981 95 95 ARG H H 9.148 0.020 1 982 95 95 ARG HA H 4.672 0.020 1 983 95 95 ARG HB2 H 1.870 0.020 1 984 95 95 ARG HB3 H 1.870 0.020 1 985 95 95 ARG HG2 H 1.311 0.020 2 986 95 95 ARG HG3 H 1.256 0.020 2 987 95 95 ARG HD2 H 2.727 0.020 1 988 95 95 ARG HD3 H 2.727 0.020 1 989 95 95 ARG HE H 6.526 0.020 1 990 95 95 ARG C C 176.120 0.3 1 991 95 95 ARG CA C 55.374 0.3 1 992 95 95 ARG CB C 31.848 0.3 1 993 95 95 ARG CG C 27.149 0.3 1 994 95 95 ARG CD C 43.199 0.3 1 995 95 95 ARG N N 123.020 0.3 1 996 95 95 ARG NE N 85.203 0.3 1 997 96 96 GLU H H 8.610 0.020 1 998 96 96 GLU HA H 4.282 0.020 1 999 96 96 GLU HB2 H 1.915 0.020 1 1000 96 96 GLU HB3 H 1.915 0.020 1 1001 96 96 GLU HG2 H 2.270 0.020 2 1002 96 96 GLU HG3 H 2.206 0.020 2 1003 96 96 GLU C C 176.278 0.3 1 1004 96 96 GLU CA C 56.530 0.3 1 1005 96 96 GLU CB C 30.153 0.3 1 1006 96 96 GLU CG C 35.663 0.3 1 1007 96 96 GLU N N 120.357 0.3 1 1008 97 97 ASN H H 8.533 0.020 1 1009 97 97 ASN HA H 4.612 0.020 1 1010 97 97 ASN HB2 H 2.876 0.020 2 1011 97 97 ASN HB3 H 2.714 0.020 2 1012 97 97 ASN HD21 H 7.908 0.020 1 1013 97 97 ASN HD22 H 7.208 0.020 1 1014 97 97 ASN C C 173.949 0.3 1 1015 97 97 ASN CA C 53.015 0.3 1 1016 97 97 ASN CB C 38.166 0.3 1 1017 97 97 ASN N N 117.678 0.3 1 1018 97 97 ASN ND2 N 112.703 0.3 1 1019 98 98 GLN H H 7.663 0.020 1 1020 98 98 GLN HA H 4.360 0.020 1 1021 98 98 GLN HB2 H 1.847 0.020 2 1022 98 98 GLN HB3 H 1.671 0.020 2 1023 98 98 GLN HG2 H 2.398 0.020 2 1024 98 98 GLN HG3 H 2.201 0.020 2 1025 98 98 GLN HE21 H 8.067 0.020 1 1026 98 98 GLN HE22 H 7.260 0.020 1 1027 98 98 GLN C C 173.116 0.3 1 1028 98 98 GLN CA C 55.628 0.3 1 1029 98 98 GLN CB C 30.869 0.3 1 1030 98 98 GLN CG C 33.733 0.3 1 1031 98 98 GLN N N 118.592 0.3 1 1032 98 98 GLN NE2 N 113.012 0.3 1 1033 99 99 ASN H H 8.759 0.020 1 1034 99 99 ASN HA H 5.135 0.020 1 1035 99 99 ASN HB2 H 3.019 0.020 2 1036 99 99 ASN HB3 H 2.691 0.020 2 1037 99 99 ASN HD21 H 7.767 0.020 1 1038 99 99 ASN HD22 H 6.933 0.020 1 1039 99 99 ASN C C 175.287 0.3 1 1040 99 99 ASN CA C 52.990 0.3 1 1041 99 99 ASN CB C 40.491 0.3 1 1042 99 99 ASN N N 122.855 0.3 1 1043 99 99 ASN ND2 N 111.036 0.3 1 1044 100 100 VAL H H 8.717 0.020 1 1045 100 100 VAL HA H 3.748 0.020 1 1046 100 100 VAL HB H 1.732 0.020 1 1047 100 100 VAL HG1 H 0.726 0.020 2 1048 100 100 VAL HG2 H 0.683 0.020 2 1049 100 100 VAL C C 174.956 0.3 1 1050 100 100 VAL CA C 63.843 0.3 1 1051 100 100 VAL CB C 32.443 0.3 1 1052 100 100 VAL CG1 C 23.177 0.3 1 1053 100 100 VAL CG2 C 22.069 0.3 1 1054 100 100 VAL N N 121.385 0.3 1 1055 101 101 VAL H H 8.802 0.020 1 1056 101 101 VAL HA H 4.645 0.020 1 1057 101 101 VAL HB H 2.518 0.020 1 1058 101 101 VAL HG1 H 0.820 0.020 2 1059 101 101 VAL HG2 H 0.651 0.020 2 1060 101 101 VAL C C 175.577 0.3 1 1061 101 101 VAL CA C 59.963 0.3 1 1062 101 101 VAL CB C 33.041 0.3 1 1063 101 101 VAL CG1 C 20.464 0.3 1 1064 101 101 VAL CG2 C 18.179 0.3 1 1065 101 101 VAL N N 112.736 0.3 1 1066 102 102 ALA H H 7.677 0.020 1 1067 102 102 ALA HA H 4.807 0.020 1 1068 102 102 ALA HB H 1.473 0.020 1 1069 102 102 ALA C C 176.046 0.3 1 1070 102 102 ALA CA C 53.254 0.3 1 1071 102 102 ALA CB C 21.625 0.3 1 1072 102 102 ALA N N 122.104 0.3 1 1073 103 103 ILE H H 8.102 0.020 1 1074 103 103 ILE HA H 4.027 0.020 1 1075 103 103 ILE HB H 1.363 0.020 1 1076 103 103 ILE HG12 H 1.296 0.020 2 1077 103 103 ILE HG13 H 0.774 0.020 2 1078 103 103 ILE HG2 H 0.455 0.020 1 1079 103 103 ILE HD1 H 0.660 0.020 1 1080 103 103 ILE C C 173.118 0.3 1 1081 103 103 ILE CA C 62.227 0.3 1 1082 103 103 ILE CB C 42.471 0.3 1 1083 103 103 ILE CG1 C 27.750 0.3 1 1084 103 103 ILE CG2 C 17.895 0.3 1 1085 103 103 ILE CD1 C 15.364 0.3 1 1086 103 103 ILE N N 118.218 0.3 1 1087 104 104 ASN H H 8.668 0.020 1 1088 104 104 ASN HA H 5.686 0.020 1 1089 104 104 ASN HB2 H 2.781 0.020 2 1090 104 104 ASN HB3 H 2.580 0.020 2 1091 104 104 ASN HD21 H 7.431 0.020 1 1092 104 104 ASN HD22 H 6.628 0.020 1 1093 104 104 ASN C C 174.870 0.3 1 1094 104 104 ASN CA C 52.553 0.3 1 1095 104 104 ASN CB C 38.852 0.3 1 1096 104 104 ASN N N 125.938 0.3 1 1097 104 104 ASN ND2 N 110.024 0.3 1 1098 105 105 VAL H H 8.933 0.020 1 1099 105 105 VAL HA H 5.205 0.020 1 1100 105 105 VAL HB H 1.498 0.020 1 1101 105 105 VAL HG1 H 0.017 0.020 2 1102 105 105 VAL HG2 H 0.255 0.020 2 1103 105 105 VAL C C 174.788 0.3 1 1104 105 105 VAL CA C 57.979 0.3 1 1105 105 105 VAL CB C 36.040 0.3 1 1106 105 105 VAL CG1 C 21.095 0.3 1 1107 105 105 VAL CG2 C 19.280 0.3 1 1108 105 105 VAL N N 114.631 0.3 1 1109 106 106 GLU H H 8.814 0.020 1 1110 106 106 GLU HA H 5.080 0.020 1 1111 106 106 GLU HB2 H 2.195 0.020 1 1112 106 106 GLU HB3 H 2.195 0.020 1 1113 106 106 GLU HG2 H 2.364 0.020 1 1114 106 106 GLU HG3 H 2.364 0.020 1 1115 106 106 GLU C C 174.777 0.3 1 1116 106 106 GLU CA C 54.967 0.3 1 1117 106 106 GLU CB C 33.643 0.3 1 1118 106 106 GLU CG C 34.719 0.3 1 1119 106 106 GLU N N 118.347 0.3 1 1120 107 107 SER H H 8.576 0.020 1 1121 107 107 SER HA H 5.266 0.020 1 1122 107 107 SER HB2 H 4.105 0.020 2 1123 107 107 SER HB3 H 3.663 0.020 2 1124 107 107 SER C C 175.787 0.3 1 1125 107 107 SER CA C 55.888 0.3 1 1126 107 107 SER CB C 65.921 0.3 1 1127 107 107 SER N N 115.335 0.3 1 1128 108 108 GLY H H 9.532 0.020 1 1129 108 108 GLY HA2 H 4.715 0.020 2 1130 108 108 GLY HA3 H 3.716 0.020 2 1131 108 108 GLY C C 173.959 0.3 1 1132 108 108 GLY CA C 44.677 0.3 1 1133 108 108 GLY N N 117.567 0.3 1 1134 109 109 ASP H H 8.605 0.020 1 1135 109 109 ASP HA H 4.801 0.020 1 1136 109 109 ASP HB2 H 3.003 0.020 2 1137 109 109 ASP HB3 H 2.391 0.020 2 1138 109 109 ASP C C 176.203 0.3 1 1139 109 109 ASP CA C 52.134 0.3 1 1140 109 109 ASP CB C 39.342 0.3 1 1141 109 109 ASP N N 122.108 0.3 1 1142 110 110 ASP H H 9.087 0.020 1 1143 110 110 ASP HA H 4.222 0.020 1 1144 110 110 ASP HB2 H 2.976 0.020 2 1145 110 110 ASP HB3 H 2.785 0.020 2 1146 110 110 ASP C C 175.951 0.3 1 1147 110 110 ASP CA C 55.198 0.3 1 1148 110 110 ASP CB C 38.630 0.3 1 1149 110 110 ASP N N 116.197 0.3 1 1150 111 111 GLY H H 8.930 0.020 1 1151 111 111 GLY HA2 H 4.141 0.020 2 1152 111 111 GLY HA3 H 3.567 0.020 2 1153 111 111 GLY C C 173.924 0.3 1 1154 111 111 GLY CA C 45.163 0.3 1 1155 111 111 GLY N N 103.841 0.3 1 1156 112 112 GLN H H 7.351 0.020 1 1157 112 112 GLN HA H 4.070 0.020 1 1158 112 112 GLN HB2 H 2.115 0.020 2 1159 112 112 GLN HB3 H 2.003 0.020 2 1160 112 112 GLN HG2 H 2.469 0.020 2 1161 112 112 GLN HG3 H 2.347 0.020 2 1162 112 112 GLN HE21 H 7.453 0.020 1 1163 112 112 GLN HE22 H 6.812 0.020 1 1164 112 112 GLN C C 176.431 0.3 1 1165 112 112 GLN CA C 58.273 0.3 1 1166 112 112 GLN CB C 27.693 0.3 1 1167 112 112 GLN CG C 33.785 0.3 1 1168 112 112 GLN N N 121.626 0.3 1 1169 112 112 GLN NE2 N 112.032 0.3 1 1170 113 113 THR H H 10.053 0.020 1 1171 113 113 THR HA H 5.331 0.020 1 1172 113 113 THR HB H 4.000 0.020 1 1173 113 113 THR HG2 H 1.184 0.020 1 1174 113 113 THR C C 174.452 0.3 1 1175 113 113 THR CA C 59.739 0.3 1 1176 113 113 THR CB C 71.773 0.3 1 1177 113 113 THR CG2 C 22.221 0.3 1 1178 113 113 THR N N 112.322 0.3 1 1179 114 114 LEU H H 8.978 0.020 1 1180 114 114 LEU HA H 4.581 0.020 1 1181 114 114 LEU HB2 H 1.325 0.020 2 1182 114 114 LEU HB3 H 0.845 0.020 2 1183 114 114 LEU HG H 1.342 0.020 1 1184 114 114 LEU HD1 H 0.092 0.020 2 1185 114 114 LEU HD2 H 0.413 0.020 2 1186 114 114 LEU C C 175.113 0.3 1 1187 114 114 LEU CA C 52.905 0.3 1 1188 114 114 LEU CB C 47.033 0.3 1 1189 114 114 LEU CG C 25.982 0.3 1 1190 114 114 LEU CD1 C 24.901 0.3 1 1191 114 114 LEU CD2 C 22.742 0.3 1 1192 114 114 LEU N N 122.083 0.3 1 1193 115 115 ASN H H 8.837 0.020 1 1194 115 115 ASN HA H 5.770 0.020 1 1195 115 115 ASN HB2 H 2.890 0.020 2 1196 115 115 ASN HB3 H 2.762 0.020 2 1197 115 115 ASN HD21 H 7.510 0.020 1 1198 115 115 ASN HD22 H 6.792 0.020 1 1199 115 115 ASN C C 174.788 0.3 1 1200 115 115 ASN CA C 52.342 0.3 1 1201 115 115 ASN CB C 43.414 0.3 1 1202 115 115 ASN N N 118.846 0.3 1 1203 115 115 ASN ND2 N 113.413 0.3 1 1204 116 116 GLY H H 8.625 0.020 1 1205 116 116 GLY HA2 H 5.223 0.020 2 1206 116 116 GLY HA3 H 4.104 0.020 2 1207 116 116 GLY C C 172.452 0.3 1 1208 116 116 GLY CA C 46.471 0.3 1 1209 116 116 GLY N N 109.661 0.3 1 1210 117 117 THR H H 8.911 0.020 1 1211 117 117 THR HA H 5.556 0.020 1 1212 117 117 THR HB H 4.242 0.020 1 1213 117 117 THR HG2 H 1.194 0.020 1 1214 117 117 THR C C 171.619 0.3 1 1215 117 117 THR CA C 59.373 0.3 1 1216 117 117 THR CB C 72.777 0.3 1 1217 117 117 THR CG2 C 20.325 0.3 1 1218 117 117 THR N N 120.009 0.3 1 1219 118 118 MET H H 9.159 0.020 1 1220 118 118 MET HA H 4.889 0.020 1 1221 118 118 MET HB2 H 1.788 0.020 1 1222 118 118 MET HB3 H 1.788 0.020 1 1223 118 118 MET HG2 H 2.356 0.020 2 1224 118 118 MET HG3 H 2.150 0.020 2 1225 118 118 MET HE H 1.370 0.020 1 1226 118 118 MET C C 172.707 0.3 1 1227 118 118 MET CA C 54.714 0.3 1 1228 118 118 MET CB C 33.663 0.3 1 1229 118 118 MET CG C 30.017 0.3 1 1230 118 118 MET CE C 17.045 0.3 1 1231 118 118 MET N N 115.550 0.3 1 1232 119 119 THR H H 8.685 0.020 1 1233 119 119 THR HA H 4.682 0.020 1 1234 119 119 THR HB H 3.651 0.020 1 1235 119 119 THR HG2 H 1.024 0.020 1 1236 119 119 THR C C 173.952 0.3 1 1237 119 119 THR CA C 61.395 0.3 1 1238 119 119 THR CB C 71.746 0.3 1 1239 119 119 THR CG2 C 22.562 0.3 1 1240 119 119 THR N N 113.716 0.3 1 1241 120 120 TYR H H 10.107 0.020 1 1242 120 120 TYR HA H 4.800 0.020 1 1243 120 120 TYR HB2 H 2.762 0.020 2 1244 120 120 TYR HB3 H 2.537 0.020 2 1245 120 120 TYR HD1 H 6.909 0.020 1 1246 120 120 TYR HD2 H 6.909 0.020 1 1247 120 120 TYR HE1 H 7.156 0.020 1 1248 120 120 TYR HE2 H 7.156 0.020 1 1249 120 120 TYR C C 175.214 0.3 1 1250 120 120 TYR CA C 58.877 0.3 1 1251 120 120 TYR CB C 40.502 0.3 1 1252 120 120 TYR CD1 C 132.848 0.3 1 1253 120 120 TYR CE1 C 118.645 0.3 1 1254 120 120 TYR N N 129.153 0.3 1 1255 121 121 ALA H H 8.704 0.020 1 1256 121 121 ALA HA H 4.004 0.020 1 1257 121 121 ALA HB H 1.416 0.020 1 1258 121 121 ALA C C 178.456 0.3 1 1259 121 121 ALA CA C 53.956 0.3 1 1260 121 121 ALA CB C 18.710 0.3 1 1261 121 121 ALA N N 119.947 0.3 1 1262 122 122 GLY H H 8.792 0.020 1 1263 122 122 GLY HA2 H 4.202 0.020 2 1264 122 122 GLY HA3 H 3.715 0.020 2 1265 122 122 GLY C C 173.949 0.3 1 1266 122 122 GLY CA C 45.002 0.3 1 1267 122 122 GLY N N 111.186 0.3 1 1268 123 123 GLU H H 8.072 0.020 1 1269 123 123 GLU HA H 4.705 0.020 1 1270 123 123 GLU HB2 H 2.396 0.020 1 1271 123 123 GLU HB3 H 2.396 0.020 1 1272 123 123 GLU HG2 H 2.173 0.020 2 1273 123 123 GLU HG3 H 1.982 0.020 2 1274 123 123 GLU C C 175.912 0.3 1 1275 123 123 GLU CA C 54.414 0.3 1 1276 123 123 GLU CB C 32.784 0.3 1 1277 123 123 GLU CG C 36.327 0.3 1 1278 123 123 GLU N N 120.099 0.3 1 1279 124 124 GLY H H 7.939 0.020 1 1280 124 124 GLY HA2 H 4.555 0.020 2 1281 124 124 GLY HA3 H 3.789 0.020 2 1282 124 124 GLY CA C 43.802 0.3 1 1283 124 124 GLY N N 105.303 0.3 1 1284 125 125 PRO HA H 4.935 0.020 1 1285 125 125 PRO HB2 H 2.088 0.020 2 1286 125 125 PRO HB3 H 1.752 0.020 2 1287 125 125 PRO HG2 H 2.045 0.020 2 1288 125 125 PRO HG3 H 1.955 0.020 2 1289 125 125 PRO HD2 H 3.622 0.020 1 1290 125 125 PRO HD3 H 3.622 0.020 1 1291 125 125 PRO C C 177.788 0.3 1 1292 125 125 PRO CA C 63.131 0.3 1 1293 125 125 PRO CB C 31.859 0.3 1 1294 125 125 PRO CG C 27.323 0.3 1 1295 125 125 PRO CD C 49.045 0.3 1 1296 126 126 ILE H H 9.599 0.020 1 1297 126 126 ILE HA H 4.899 0.020 1 1298 126 126 ILE HB H 2.095 0.020 1 1299 126 126 ILE HG12 H 1.600 0.020 2 1300 126 126 ILE HG13 H 1.287 0.020 2 1301 126 126 ILE HG2 H 1.138 0.020 1 1302 126 126 ILE HD1 H 1.019 0.020 1 1303 126 126 ILE C C 175.625 0.3 1 1304 126 126 ILE CA C 59.453 0.3 1 1305 126 126 ILE CB C 42.548 0.3 1 1306 126 126 ILE CG1 C 24.339 0.3 1 1307 126 126 ILE CG2 C 17.719 0.3 1 1308 126 126 ILE CD1 C 13.867 0.3 1 1309 126 126 ILE N N 117.387 0.3 1 1310 127 127 GLY H H 8.840 0.020 1 1311 127 127 GLY HA2 H 4.471 0.020 2 1312 127 127 GLY HA3 H 3.792 0.020 2 1313 127 127 GLY C C 173.627 0.3 1 1314 127 127 GLY CA C 46.283 0.3 1 1315 127 127 GLY N N 106.753 0.3 1 1316 128 128 PHE H H 8.924 0.020 1 1317 128 128 PHE HA H 4.944 0.020 1 1318 128 128 PHE HB2 H 2.542 0.020 2 1319 128 128 PHE HB3 H 2.210 0.020 2 1320 128 128 PHE HD1 H 6.622 0.020 1 1321 128 128 PHE HD2 H 6.622 0.020 1 1322 128 128 PHE HE1 H 5.928 0.020 1 1323 128 128 PHE HE2 H 5.928 0.020 1 1324 128 128 PHE HZ H 5.951 0.020 1 1325 128 128 PHE C C 173.087 0.3 1 1326 128 128 PHE CA C 57.009 0.3 1 1327 128 128 PHE CB C 43.160 0.3 1 1328 128 128 PHE CD1 C 131.356 0.3 1 1329 128 128 PHE CE1 C 131.084 0.3 1 1330 128 128 PHE CZ C 128.055 0.3 1 1331 128 128 PHE N N 124.826 0.3 1 1332 129 129 LYS H H 8.201 0.020 1 1333 129 129 LYS HA H 4.883 0.020 1 1334 129 129 LYS HB2 H 0.980 0.020 2 1335 129 129 LYS HB3 H 0.892 0.020 2 1336 129 129 LYS HG2 H 0.936 0.020 2 1337 129 129 LYS HG3 H 0.812 0.020 2 1338 129 129 LYS HD2 H 0.782 0.020 1 1339 129 129 LYS HD3 H 0.782 0.020 1 1340 129 129 LYS HE2 H 1.982 0.020 2 1341 129 129 LYS HE3 H 1.879 0.020 2 1342 129 129 LYS C C 173.863 0.3 1 1343 129 129 LYS CA C 55.735 0.3 1 1344 129 129 LYS CB C 34.721 0.3 1 1345 129 129 LYS CG C 23.591 0.3 1 1346 129 129 LYS CD C 28.400 0.3 1 1347 129 129 LYS CE C 40.472 0.3 1 1348 129 129 LYS N N 131.518 0.3 1 1349 130 130 GLY H H 9.325 0.020 1 1350 130 130 GLY HA2 H 5.069 0.020 2 1351 130 130 GLY HA3 H 2.817 0.020 2 1352 130 130 GLY C C 171.951 0.3 1 1353 130 130 GLY CA C 43.787 0.3 1 1354 130 130 GLY N N 114.030 0.3 1 1355 131 131 THR H H 8.916 0.020 1 1356 131 131 THR HA H 4.939 0.020 1 1357 131 131 THR HB H 3.943 0.020 1 1358 131 131 THR HG2 H 1.204 0.020 1 1359 131 131 THR C C 173.118 0.3 1 1360 131 131 THR CA C 61.266 0.3 1 1361 131 131 THR CB C 70.392 0.3 1 1362 131 131 THR CG2 C 21.081 0.3 1 1363 131 131 THR N N 120.583 0.3 1 1364 132 132 LEU H H 8.527 0.020 1 1365 132 132 LEU HA H 3.500 0.020 1 1366 132 132 LEU HB2 H 1.593 0.020 2 1367 132 132 LEU HB3 H 1.439 0.020 2 1368 132 132 LEU HG H 1.482 0.020 1 1369 132 132 LEU HD1 H 0.533 0.020 2 1370 132 132 LEU HD2 H 0.526 0.020 2 1371 132 132 LEU C C 176.574 0.3 1 1372 132 132 LEU CA C 56.187 0.3 1 1373 132 132 LEU CB C 42.447 0.3 1 1374 132 132 LEU CG C 26.005 0.3 1 1375 132 132 LEU CD1 C 24.891 0.3 1 1376 132 132 LEU CD2 C 24.432 0.3 1 1377 132 132 LEU N N 130.774 0.3 1 1378 133 133 THR H H 8.050 0.020 1 1379 133 133 THR HA H 4.140 0.020 1 1380 133 133 THR HB H 3.943 0.020 1 1381 133 133 THR HG2 H 1.052 0.020 1 1382 133 133 THR CA C 62.331 0.3 1 1383 133 133 THR CB C 70.389 0.3 1 1384 133 133 THR CG2 C 21.216 0.3 1 1385 133 133 THR N N 124.582 0.3 1 stop_ save_