data_19947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Bitistatin_A ; _BMRB_accession_number 19947 _BMRB_flat_file_name bmr19947.str _Entry_type original _Submission_date 2014-04-29 _Accession_date 2014-04-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of the isoform A of bitistatin, a desintegrin isolated from the venom of the viper Bitis arietans' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carbajo Rodrigo J. . 2 Calvete 'Juan Jose' . . 3 Sanz Libia . . 4 Perez Alicia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 201 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19963 Bitistatin_B stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of bitistatin, a missing piece in the evolutionary pathway of snake venom disintegrins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25363287 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carbajo Rodrigo J. . 2 Calvete 'Juan Jose' . . 3 Sanz Libia . . 4 Perez Alicia . . stop_ _Journal_abbreviation 'FEBS J.' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Bitistatin_A _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 Bitistatin_A _Molecular_mass 9014.037 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; SPPVCGNKILEQGEDCDCGS PANCQDRCCNAATCKLTPGS QCNYGECCDQCRFKKAGTVC RIARGDWNDDYCTGKSSDCP WNH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 PRO 4 VAL 5 CYS 6 GLY 7 ASN 8 LYS 9 ILE 10 LEU 11 GLU 12 GLN 13 GLY 14 GLU 15 ASP 16 CYS 17 ASP 18 CYS 19 GLY 20 SER 21 PRO 22 ALA 23 ASN 24 CYS 25 GLN 26 ASP 27 ARG 28 CYS 29 CYS 30 ASN 31 ALA 32 ALA 33 THR 34 CYS 35 LYS 36 LEU 37 THR 38 PRO 39 GLY 40 SER 41 GLN 42 CYS 43 ASN 44 TYR 45 GLY 46 GLU 47 CYS 48 CYS 49 ASP 50 GLN 51 CYS 52 ARG 53 PHE 54 LYS 55 LYS 56 ALA 57 GLY 58 THR 59 VAL 60 CYS 61 ARG 62 ILE 63 ALA 64 ARG 65 GLY 66 ASP 67 TRP 68 ASN 69 ASP 70 ASP 71 TYR 72 CYS 73 THR 74 GLY 75 LYS 76 SER 77 SER 78 ASP 79 CYS 80 PRO 81 TRP 82 ASN 83 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19963 Bitistatin_B 100.00 83 100.00 100.00 9.74e-52 PDB 2MOP "Structure Of Bitistatin A" 100.00 83 100.00 100.00 9.74e-52 PDB 2MP5 "Structure Of Bitistatin B" 100.00 83 100.00 100.00 9.74e-52 GB AAY43681 "disintegrin isoform D-1, partial [Bitis arietans]" 100.00 83 100.00 100.00 9.74e-52 GB AAY43684 "disintegrin isoform Dc-1 [Bitis arietans]" 100.00 108 98.80 98.80 5.22e-51 SP P17497 "RecName: Full=Disintegrin bitistatin; AltName: Full=Arietin; AltName: Full=Bitan; AltName: Full=Disintegrin isoform D-1; AltNam" 100.00 83 100.00 100.00 9.74e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'puff adder' 8692 Eukaryota Metazoa Bitis arietans 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 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 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 processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 temperature 300 . K pH 5 . pH pressure 1 . atm 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 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 1 1 SER HA H 4.49 0.01 1 2 1 1 SER HB2 H 3.95 0.01 2 3 1 1 SER HB3 H 4.09 0.01 2 4 1 1 SER CA C 56.7 0.1 1 5 1 1 SER CB C 61.4 0.1 1 6 2 2 PRO HA H 4.82 0.01 1 7 2 2 PRO HB2 H 1.94 0.01 2 8 2 2 PRO HB3 H 2.47 0.01 2 9 2 2 PRO HG2 H 2.06 0.01 2 10 2 2 PRO HG3 H 2.12 0.01 2 11 2 2 PRO HD2 H 3.69 0.01 2 12 2 2 PRO HD3 H 3.82 0.01 2 13 2 2 PRO CA C 61.9 0.1 1 14 2 2 PRO CB C 30.7 0.1 1 15 2 2 PRO CG C 27.5 0.1 1 16 2 2 PRO CD C 50.6 0.1 1 17 3 3 PRO HA H 4.54 0.01 1 18 3 3 PRO HB2 H 1.95 0.01 2 19 3 3 PRO HB3 H 2.34 0.01 2 20 3 3 PRO HG2 H 2.08 0.01 1 21 3 3 PRO HG3 H 2.08 0.01 1 22 3 3 PRO HD2 H 3.71 0.01 2 23 3 3 PRO HD3 H 3.87 0.01 2 24 3 3 PRO CA C 62.9 0.1 1 25 3 3 PRO CB C 32.1 0.1 1 26 3 3 PRO CG C 27.5 0.1 1 27 3 3 PRO CD C 50.5 0.1 1 28 4 4 VAL H H 8.33 0.01 1 29 4 4 VAL HA H 4.20 0.01 1 30 4 4 VAL HB H 2.14 0.01 1 31 4 4 VAL HG1 H 1.00 0.01 1 32 4 4 VAL HG2 H 1.00 0.01 1 33 4 4 VAL CA C 62.3 0.1 1 34 4 4 VAL CB C 32.8 0.1 1 35 4 4 VAL CG1 C 20.6 0.1 2 36 4 4 VAL CG2 C 21.5 0.1 2 37 4 4 VAL N N 121.9 0.1 1 38 5 5 CYS H H 8.50 0.01 1 39 5 5 CYS HA H 4.70 0.01 1 40 5 5 CYS HB2 H 3.05 0.01 2 41 5 5 CYS HB3 H 3.31 0.01 2 42 5 5 CYS CA C 53.6 0.1 1 43 5 5 CYS N N 120.9 0.1 1 44 6 6 GLY H H 8.49 0.01 1 45 6 6 GLY HA2 H 3.88 0.01 2 46 6 6 GLY HA3 H 3.92 0.01 2 47 6 6 GLY CA C 46.3 0.1 1 48 6 6 GLY N N 110.2 0.1 1 49 7 7 ASN H H 8.32 0.01 1 50 7 7 ASN HA H 4.73 0.01 1 51 7 7 ASN HB2 H 2.84 0.01 2 52 7 7 ASN HB3 H 2.89 0.01 2 53 7 7 ASN HD21 H 6.96 0.01 2 54 7 7 ASN HD22 H 7.65 0.01 2 55 7 7 ASN CA C 53.2 0.1 1 56 7 7 ASN CB C 38.7 0.1 1 57 7 7 ASN N N 120.1 0.1 1 58 7 7 ASN ND2 N 112.6 0.1 1 59 8 8 LYS H H 8.26 0.01 1 60 8 8 LYS HA H 4.34 0.01 1 61 8 8 LYS HB2 H 1.82 0.01 2 62 8 8 LYS HB3 H 1.88 0.01 2 63 8 8 LYS HG2 H 1.43 0.01 2 64 8 8 LYS HG3 H 1.49 0.01 2 65 8 8 LYS HD2 H 1.73 0.01 1 66 8 8 LYS HD3 H 1.73 0.01 1 67 8 8 LYS HE2 H 3.05 0.01 1 68 8 8 LYS HE3 H 3.05 0.01 1 69 8 8 LYS CA C 56.6 0.1 1 70 8 8 LYS CB C 32.9 0.1 1 71 8 8 LYS CG C 24.8 0.1 1 72 8 8 LYS CD C 29.0 0.1 1 73 8 8 LYS CE C 41.9 0.1 1 74 8 8 LYS N N 121.3 0.1 1 75 9 9 ILE H H 8.15 0.01 1 76 9 9 ILE HA H 4.14 0.01 1 77 9 9 ILE HB H 1.92 0.01 1 78 9 9 ILE HG12 H 1.22 0.01 2 79 9 9 ILE HG13 H 1.51 0.01 2 80 9 9 ILE HG2 H 0.93 0.01 1 81 9 9 ILE HD1 H 0.88 0.01 1 82 9 9 ILE CA C 61.3 0.1 1 83 9 9 ILE CB C 38.2 0.1 1 84 9 9 ILE CG1 C 27.4 0.1 1 85 9 9 ILE CG2 C 17.6 0.1 1 86 9 9 ILE CD1 C 12.6 0.1 1 87 9 9 ILE N N 136.6 0.1 1 88 10 10 LEU H H 8.23 0.01 1 89 10 10 LEU HA H 4.42 0.01 1 90 10 10 LEU HB2 H 1.64 0.01 2 91 10 10 LEU HB3 H 1.73 0.01 2 92 10 10 LEU HG H 1.64 0.01 1 93 10 10 LEU HD1 H 0.89 0.01 2 94 10 10 LEU HD2 H 0.97 0.01 2 95 10 10 LEU CA C 55.2 0.1 1 96 10 10 LEU CB C 42.3 0.1 1 97 10 10 LEU CG C 27.0 0.1 1 98 10 10 LEU CD1 C 23.4 0.1 2 99 10 10 LEU CD2 C 25.0 0.1 2 100 10 10 LEU N N 125.7 0.1 1 101 11 11 GLU H H 8.25 0.01 1 102 11 11 GLU HA H 4.47 0.01 1 103 11 11 GLU HB2 H 2.02 0.01 2 104 11 11 GLU HB3 H 2.17 0.01 2 105 11 11 GLU HG2 H 2.50 0.01 1 106 11 11 GLU HG3 H 2.50 0.01 1 107 11 11 GLU CA C 55.5 0.1 1 108 11 11 GLU CB C 28.9 0.1 1 109 11 11 GLU CG C 32.9 0.1 1 110 11 11 GLU N N 120.6 0.1 1 111 12 12 GLN H H 8.46 0.01 1 112 12 12 GLN HA H 4.35 0.01 1 113 12 12 GLN HB2 H 2.10 0.01 2 114 12 12 GLN HB3 H 2.20 0.01 2 115 12 12 GLN HG2 H 2.45 0.01 1 116 12 12 GLN HG3 H 2.45 0.01 1 117 12 12 GLN HE21 H 6.93 0.01 2 118 12 12 GLN HE22 H 7.61 0.01 2 119 12 12 GLN CA C 56.6 0.1 1 120 12 12 GLN CB C 29.2 0.1 1 121 12 12 GLN CG C 33.7 0.1 1 122 12 12 GLN N N 121.6 0.1 1 123 12 12 GLN NE2 N 112.3 0.1 1 124 13 13 GLY H H 8.66 0.01 1 125 13 13 GLY HA2 H 3.85 0.01 2 126 13 13 GLY HA3 H 4.16 0.01 2 127 13 13 GLY CA C 45.7 0.1 1 128 13 13 GLY N N 110.7 0.1 1 129 14 14 GLU H H 8.23 0.01 1 130 14 14 GLU HA H 4.53 0.01 1 131 14 14 GLU HB2 H 2.07 0.01 2 132 14 14 GLU HB3 H 2.26 0.01 2 133 14 14 GLU HG2 H 2.50 0.01 1 134 14 14 GLU HG3 H 2.50 0.01 1 135 14 14 GLU CA C 55.6 0.1 1 136 14 14 GLU CB C 29.7 0.1 1 137 14 14 GLU CG C 33.1 0.1 1 138 14 14 GLU N N 118.9 0.1 1 139 15 15 ASP H H 8.33 0.01 1 140 15 15 ASP HA H 4.99 0.01 1 141 15 15 ASP HB2 H 2.88 0.01 2 142 15 15 ASP HB3 H 2.99 0.01 2 143 15 15 ASP CA C 53.5 0.1 1 144 15 15 ASP CB C 39.7 0.1 1 145 15 15 ASP N N 118.4 0.1 1 146 16 16 CYS H H 8.51 0.01 1 147 16 16 CYS HA H 4.34 0.01 1 148 16 16 CYS HB2 H 2.88 0.01 2 149 16 16 CYS HB3 H 3.05 0.01 2 150 17 17 ASP H H 8.18 0.01 1 151 17 17 ASP HA H 4.74 0.01 1 152 17 17 ASP HB2 H 3.12 0.01 1 153 17 17 ASP HB3 H 3.12 0.01 1 154 17 17 ASP CA C 53.1 0.1 1 155 17 17 ASP CB C 38.6 0.1 1 156 17 17 ASP N N 116.7 0.1 1 157 18 18 CYS HA H 4.73 0.01 1 158 18 18 CYS HB2 H 3.13 0.01 2 159 18 18 CYS HB3 H 3.35 0.01 2 160 18 18 CYS CB C 41.9 0.1 1 161 19 19 GLY H H 8.22 0.01 1 162 19 19 GLY HA2 H 3.85 0.01 2 163 19 19 GLY HA3 H 4.01 0.01 2 164 20 20 SER H H 7.83 0.01 1 165 20 20 SER HA H 4.92 0.01 1 166 20 20 SER HB2 H 4.08 0.01 1 167 20 20 SER HB3 H 4.08 0.01 1 168 20 20 SER CA C 55.7 0.1 1 169 20 20 SER CB C 63.5 0.1 1 170 21 21 PRO HA H 4.24 0.01 1 171 21 21 PRO HB2 H 2.01 0.01 2 172 21 21 PRO HB3 H 2.43 0.01 2 173 21 21 PRO HG2 H 2.15 0.01 1 174 21 21 PRO HG3 H 2.15 0.01 1 175 21 21 PRO HD2 H 3.87 0.01 1 176 21 21 PRO HD3 H 3.87 0.01 1 177 21 21 PRO CA C 63.4 0.1 1 178 21 21 PRO CB C 31.8 0.1 1 179 21 21 PRO CG C 28.0 0.1 1 180 21 21 PRO CD C 50.6 0.1 1 181 22 22 ALA H H 8.18 0.01 1 182 22 22 ALA HA H 4.22 0.01 1 183 22 22 ALA HB H 1.41 0.01 1 184 22 22 ALA CA C 54.2 0.1 1 185 22 22 ALA CB C 18.5 0.1 1 186 22 22 ALA N N 119.9 0.1 1 187 23 23 ASN H H 7.96 0.01 1 188 23 23 ASN HA H 4.67 0.01 1 189 23 23 ASN HB2 H 2.89 0.01 1 190 23 23 ASN HB3 H 2.89 0.01 1 191 23 23 ASN HD21 H 6.91 0.01 2 192 23 23 ASN HD22 H 7.68 0.01 2 193 23 23 ASN CA C 53.2 0.1 1 194 23 23 ASN CB C 39.3 0.1 1 195 23 23 ASN N N 116.3 0.1 1 196 23 23 ASN ND2 N 111.8 0.1 1 197 24 24 CYS H H 8.51 0.01 1 198 24 24 CYS HA H 4.72 0.01 1 199 25 25 GLN H H 8.32 0.01 1 200 25 25 GLN HA H 4.46 0.01 1 201 25 25 GLN HG2 H 2.44 0.01 2 202 25 25 GLN HG3 H 2.47 0.01 2 203 25 25 GLN HE21 H 6.75 0.01 2 204 25 25 GLN HE22 H 7.51 0.01 2 205 25 25 GLN CG C 33.6 0.1 1 206 25 25 GLN NE2 N 111.8 0.1 1 207 26 26 ASP H H 8.58 0.01 1 208 26 26 ASP HA H 4.74 0.01 1 209 26 26 ASP HB2 H 2.73 0.01 2 210 26 26 ASP HB3 H 2.82 0.01 2 211 27 27 ARG H H 8.55 0.01 1 212 27 27 ARG HA H 4.68 0.01 1 213 27 27 ARG HB2 H 1.91 0.01 2 214 27 27 ARG HB3 H 2.03 0.01 2 215 27 27 ARG HG2 H 1.75 0.01 2 216 27 27 ARG HG3 H 1.78 0.01 2 217 27 27 ARG HD2 H 3.27 0.01 1 218 27 27 ARG HD3 H 3.27 0.01 1 219 27 27 ARG HE H 7.26 0.01 1 220 27 27 ARG CA C 54.7 0.1 1 221 27 27 ARG CG C 27.1 0.1 1 222 27 27 ARG CD C 43.2 0.1 1 223 28 28 CYS H H 8.91 0.01 1 224 28 28 CYS HA H 4.12 0.01 1 225 28 28 CYS HB2 H 1.47 0.01 1 226 28 28 CYS HB3 H 1.47 0.01 1 227 28 28 CYS CA C 54.4 0.1 1 228 28 28 CYS CB C 19.0 0.1 1 229 29 29 CYS H H 7.73 0.01 1 230 29 29 CYS HA H 5.01 0.01 1 231 29 29 CYS HB2 H 2.70 0.01 2 232 29 29 CYS HB3 H 2.88 0.01 2 233 29 29 CYS CA C 54.3 0.1 1 234 29 29 CYS N N 113.3 0.1 1 235 30 30 ASN H H 8.87 0.01 1 236 30 30 ASN HA H 4.73 0.01 1 237 30 30 ASN HB2 H 2.52 0.01 2 238 30 30 ASN HB3 H 3.42 0.01 2 239 30 30 ASN HD21 H 7.20 0.01 2 240 30 30 ASN HD22 H 7.67 0.01 2 241 30 30 ASN CB C 38.7 0.1 1 242 30 30 ASN ND2 N 112.8 0.1 1 243 31 31 ALA H H 8.89 0.01 1 244 31 31 ALA HA H 4.12 0.01 1 245 31 31 ALA HB H 1.47 0.01 1 246 31 31 ALA CA C 54.4 0.1 1 247 31 31 ALA CB C 19.0 0.1 1 248 31 31 ALA N N 129.4 0.1 1 249 32 32 ALA H H 8.25 0.01 1 250 32 32 ALA HA H 4.34 0.01 1 251 32 32 ALA HB H 1.55 0.01 1 252 32 32 ALA CA C 53.8 0.1 1 253 32 32 ALA CB C 19.1 0.1 1 254 32 32 ALA N N 116.4 0.1 1 255 33 33 THR H H 7.32 0.01 1 256 33 33 THR HA H 4.43 0.01 1 257 33 33 THR HB H 4.35 0.01 1 258 33 33 THR HG2 H 1.14 0.01 1 259 33 33 THR CA C 60.5 0.1 1 260 33 33 THR CB C 70.6 0.1 1 261 33 33 THR CG2 C 21.5 0.1 1 262 33 33 THR N N 104.3 0.1 1 263 34 34 CYS H H 8.71 0.01 1 264 34 34 CYS HA H 4.17 0.01 1 265 34 34 CYS HB2 H 3.30 0.01 2 266 34 34 CYS HB3 H 3.70 0.01 2 267 34 34 CYS CA C 56.5 0.1 1 268 34 34 CYS N N 123.4 0.1 1 269 35 35 LYS H H 7.45 0.01 1 270 35 35 LYS HA H 4.96 0.01 1 271 35 35 LYS HB2 H 1.66 0.01 2 272 35 35 LYS HB3 H 1.91 0.01 2 273 35 35 LYS HG2 H 1.45 0.01 2 274 35 35 LYS HG3 H 1.50 0.01 2 275 35 35 LYS HD2 H 1.63 0.01 2 276 35 35 LYS HD3 H 1.76 0.01 2 277 35 35 LYS HE2 H 3.04 0.01 1 278 35 35 LYS HE3 H 3.04 0.01 1 279 35 35 LYS HZ H 7.58 0.01 1 280 35 35 LYS CA C 53.9 0.1 1 281 35 35 LYS CB C 35.9 0.1 1 282 35 35 LYS CG C 24.8 0.1 1 283 35 35 LYS CD C 28.9 0.1 1 284 35 35 LYS CE C 42.3 0.1 1 285 35 35 LYS N N 116.9 0.1 1 286 36 36 LEU H H 8.29 0.01 1 287 36 36 LEU HA H 4.80 0.01 1 288 36 36 LEU HB2 H 1.43 0.01 2 289 36 36 LEU HB3 H 1.65 0.01 2 290 36 36 LEU HG H 1.51 0.01 1 291 36 36 LEU HD1 H 0.61 0.01 2 292 36 36 LEU HD2 H 0.68 0.01 2 293 36 36 LEU CB C 42.4 0.1 1 294 36 36 LEU CG C 27.1 0.1 1 295 36 36 LEU CD1 C 25.8 0.1 2 296 36 36 LEU CD2 C 23.2 0.1 2 297 36 36 LEU N N 119.3 0.1 1 298 37 37 THR H H 8.38 0.01 1 299 37 37 THR HA H 4.34 0.01 1 300 37 37 THR HB H 4.49 0.01 1 301 37 37 THR HG2 H 1.19 0.01 1 302 37 37 THR CA C 60.2 0.1 1 303 37 37 THR CB C 67.7 0.1 1 304 37 37 THR CG2 C 22.9 0.1 1 305 38 38 PRO HA H 4.38 0.01 1 306 38 38 PRO HB2 H 1.95 0.01 2 307 38 38 PRO HB3 H 2.38 0.01 2 308 38 38 PRO HG2 H 2.08 0.01 2 309 38 38 PRO HG3 H 2.21 0.01 2 310 38 38 PRO HD2 H 3.70 0.01 2 311 38 38 PRO HD3 H 3.93 0.01 2 312 38 38 PRO CA C 64.8 0.1 1 313 38 38 PRO CB C 31.5 0.1 1 314 38 38 PRO CG C 28.0 0.1 1 315 38 38 PRO CD C 50.7 0.1 1 316 39 39 GLY H H 8.83 0.01 1 317 39 39 GLY HA2 H 3.67 0.01 2 318 39 39 GLY HA3 H 4.29 0.01 2 319 39 39 GLY CA C 45.1 0.1 1 320 39 39 GLY N N 113.3 0.1 1 321 40 40 SER H H 8.28 0.01 1 322 40 40 SER HA H 4.61 0.01 1 323 40 40 SER HB2 H 3.92 0.01 2 324 40 40 SER HB3 H 4.36 0.01 2 325 40 40 SER CA C 58.8 0.1 1 326 40 40 SER CB C 63.8 0.1 1 327 40 40 SER N N 116.7 0.1 1 328 41 41 GLN H H 9.19 0.01 1 329 41 41 GLN HA H 4.11 0.01 1 330 41 41 GLN HB2 H 0.57 0.01 2 331 41 41 GLN HB3 H 1.01 0.01 2 332 41 41 GLN HG2 H 2.11 0.01 1 333 41 41 GLN HG3 H 2.11 0.01 1 334 41 41 GLN HE21 H 7.07 0.01 2 335 41 41 GLN HE22 H 7.78 0.01 2 336 41 41 GLN CA C 55.2 0.1 1 337 41 41 GLN CB C 31.1 0.1 1 338 41 41 GLN CG C 34.1 0.1 1 339 41 41 GLN N N 120.6 0.1 1 340 41 41 GLN NE2 N 114.2 0.1 1 341 42 42 CYS H H 7.71 0.01 1 342 42 42 CYS HA H 4.63 0.01 1 343 42 42 CYS HB2 H 3.26 0.01 2 344 42 42 CYS HB3 H 3.89 0.01 2 345 42 42 CYS CA C 53.7 0.1 1 346 42 42 CYS CB C 45.5 0.1 1 347 42 42 CYS N N 113.2 0.1 1 348 43 43 ASN H H 8.87 0.01 1 349 43 43 ASN HA H 4.94 0.01 1 350 43 43 ASN HB2 H 2.61 0.01 1 351 43 43 ASN HB3 H 2.61 0.01 1 352 43 43 ASN HD21 H 7.28 0.01 2 353 43 43 ASN HD22 H 8.06 0.01 2 354 43 43 ASN CA C 53.0 0.1 1 355 43 43 ASN CB C 39.3 0.1 1 356 43 43 ASN N N 114.2 0.1 1 357 44 44 TYR H H 7.84 0.01 1 358 44 44 TYR HA H 4.85 0.01 1 359 44 44 TYR HB2 H 3.04 0.01 2 360 44 44 TYR HB3 H 3.17 0.01 2 361 44 44 TYR HD1 H 7.15 0.01 1 362 44 44 TYR HD2 H 7.15 0.01 1 363 44 44 TYR HE1 H 6.93 0.01 1 364 44 44 TYR HE2 H 6.93 0.01 1 365 44 44 TYR CA C 55.3 0.1 1 366 44 44 TYR CB C 40.7 0.1 1 367 44 44 TYR N N 118.4 0.1 1 368 45 45 GLY H H 7.96 0.01 1 369 45 45 GLY HA2 H 3.71 0.01 2 370 45 45 GLY HA3 H 4.76 0.01 2 371 45 45 GLY CA C 44.0 0.1 1 372 45 45 GLY N N 110.6 0.1 1 373 46 46 GLU H H 9.16 0.01 1 374 46 46 GLU HA H 4.28 0.01 1 375 46 46 GLU HB2 H 2.06 0.01 2 376 46 46 GLU HB3 H 2.24 0.01 2 377 46 46 GLU HG2 H 2.72 0.01 1 378 46 46 GLU HG3 H 2.72 0.01 1 379 46 46 GLU CA C 58.5 0.1 1 380 46 46 GLU CB C 29.3 0.1 1 381 46 46 GLU CG C 34.7 0.1 1 382 46 46 GLU N N 120.7 0.1 1 383 47 47 CYS H H 8.51 0.01 1 384 47 47 CYS HA H 4.85 0.01 1 385 47 47 CYS HB2 H 2.43 0.01 2 386 47 47 CYS HB3 H 3.88 0.01 2 387 47 47 CYS CA C 57.1 0.1 1 388 47 47 CYS CB C 41.2 0.1 1 389 47 47 CYS N N 112.4 0.1 1 390 48 48 CYS H H 7.81 0.01 1 391 48 48 CYS HA H 5.16 0.01 1 392 48 48 CYS HB2 H 2.49 0.01 2 393 48 48 CYS HB3 H 3.03 0.01 2 394 48 48 CYS CA C 54.7 0.1 1 395 48 48 CYS CB C 45.7 0.1 1 396 48 48 CYS N N 123.2 0.1 1 397 49 49 ASP H H 9.67 0.01 1 398 49 49 ASP HA H 4.89 0.01 1 399 49 49 ASP HB2 H 2.53 0.01 2 400 49 49 ASP HB3 H 2.74 0.01 2 401 49 49 ASP CA C 53.5 0.1 1 402 49 49 ASP CB C 42.4 0.1 1 403 49 49 ASP N N 127.4 0.1 1 404 50 50 GLN H H 9.45 0.01 1 405 50 50 GLN HA H 3.94 0.01 1 406 50 50 GLN HB2 H 2.05 0.01 2 407 50 50 GLN HB3 H 2.20 0.01 2 408 50 50 GLN HG2 H 2.31 0.01 2 409 50 50 GLN HG3 H 2.43 0.01 2 410 50 50 GLN HE21 H 6.87 0.01 2 411 50 50 GLN HE22 H 7.58 0.01 2 412 50 50 GLN CA C 56.8 0.1 1 413 50 50 GLN CB C 26.5 0.1 1 414 50 50 GLN CG C 33.9 0.1 1 415 50 50 GLN N N 127.0 0.1 1 416 50 50 GLN NE2 N 112.5 0.1 1 417 51 51 CYS H H 8.70 0.01 1 418 51 51 CYS HA H 4.76 0.01 1 419 51 51 CYS HB2 H 3.41 0.01 2 420 51 51 CYS HB3 H 3.77 0.01 2 421 51 51 CYS CB C 43.2 0.1 1 422 51 51 CYS N N 106.1 0.1 1 423 52 52 ARG H H 7.96 0.01 1 424 52 52 ARG HA H 4.69 0.01 1 425 52 52 ARG HB2 H 1.74 0.01 2 426 52 52 ARG HB3 H 1.94 0.01 2 427 52 52 ARG HG2 H 1.69 0.01 2 428 52 52 ARG HG3 H 1.74 0.01 2 429 52 52 ARG HD2 H 3.19 0.01 2 430 52 52 ARG HD3 H 3.24 0.01 2 431 52 52 ARG HE H 7.14 0.01 1 432 52 52 ARG HH11 H 6.59 0.01 1 433 52 52 ARG HH12 H 6.59 0.01 1 434 52 52 ARG HH21 H 6.59 0.01 1 435 52 52 ARG HH22 H 6.59 0.01 1 436 52 52 ARG CA C 55.4 0.1 1 437 52 52 ARG CB C 33.1 0.1 1 438 52 52 ARG CG C 26.8 0.1 1 439 52 52 ARG CD C 42.5 0.1 1 440 52 52 ARG N N 121.0 0.1 1 441 53 53 PHE H H 8.40 0.01 1 442 53 53 PHE HA H 5.05 0.01 1 443 53 53 PHE HB2 H 2.66 0.01 2 444 53 53 PHE HB3 H 3.05 0.01 2 445 53 53 PHE HD1 H 6.96 0.01 1 446 53 53 PHE HD2 H 6.96 0.01 1 447 53 53 PHE HE1 H 7.21 0.01 1 448 53 53 PHE HE2 H 7.21 0.01 1 449 53 53 PHE CA C 56.1 0.1 1 450 53 53 PHE CB C 38.2 0.1 1 451 53 53 PHE N N 120.3 0.1 1 452 54 54 LYS H H 8.54 0.01 1 453 54 54 LYS HA H 4.25 0.01 1 454 54 54 LYS HB2 H 1.88 0.01 1 455 54 54 LYS HB3 H 1.88 0.01 1 456 54 54 LYS HG2 H 1.15 0.01 2 457 54 54 LYS HG3 H 1.63 0.01 2 458 54 54 LYS HD2 H 1.97 0.01 2 459 54 54 LYS HD3 H 2.01 0.01 2 460 54 54 LYS HE2 H 2.90 0.01 2 461 54 54 LYS HE3 H 3.06 0.01 2 462 54 54 LYS HZ H 7.68 0.01 1 463 54 54 LYS CA C 57.5 0.1 1 464 54 54 LYS CB C 34.3 0.1 1 465 54 54 LYS CG C 27.9 0.1 1 466 54 54 LYS CD C 30.7 0.1 1 467 54 54 LYS CE C 42.2 0.1 1 468 54 54 LYS N N 123.3 0.1 1 469 55 55 LYS H H 8.44 0.01 1 470 55 55 LYS HA H 4.11 0.01 1 471 55 55 LYS HB2 H 1.76 0.01 2 472 55 55 LYS HB3 H 1.79 0.01 2 473 55 55 LYS HG2 H 1.56 0.01 2 474 55 55 LYS HG3 H 1.63 0.01 2 475 55 55 LYS HD2 H 1.75 0.01 1 476 55 55 LYS HD3 H 1.75 0.01 1 477 55 55 LYS HE2 H 3.08 0.01 1 478 55 55 LYS HE3 H 3.08 0.01 1 479 55 55 LYS CA C 56.5 0.1 1 480 55 55 LYS CB C 33.4 0.1 1 481 55 55 LYS CG C 24.6 0.1 1 482 55 55 LYS CD C 29.2 0.1 1 483 55 55 LYS CE C 41.8 0.1 1 484 55 55 LYS N N 119.4 0.1 1 485 56 56 ALA H H 8.93 0.01 1 486 56 56 ALA HA H 3.92 0.01 1 487 56 56 ALA HB H 1.31 0.01 1 488 56 56 ALA CA C 52.9 0.1 1 489 56 56 ALA CB C 18.1 0.1 1 490 56 56 ALA N N 126.7 0.1 1 491 57 57 GLY H H 8.46 0.01 1 492 57 57 GLY HA2 H 3.48 0.01 2 493 57 57 GLY HA3 H 4.32 0.01 2 494 57 57 GLY CA C 45.1 0.1 1 495 57 57 GLY N N 109.3 0.1 1 496 58 58 THR H H 7.66 0.01 1 497 58 58 THR HA H 4.26 0.01 1 498 58 58 THR HB H 3.78 0.01 1 499 58 58 THR HG2 H 1.37 0.01 1 500 58 58 THR CA C 63.3 0.1 1 501 58 58 THR CB C 69.6 0.1 1 502 58 58 THR CG2 C 21.7 0.1 1 503 58 58 THR N N 117.2 0.1 1 504 59 59 VAL H H 9.19 0.01 1 505 59 59 VAL HA H 3.90 0.01 1 506 59 59 VAL HB H 2.06 0.01 1 507 59 59 VAL HG1 H 0.86 0.01 2 508 59 59 VAL HG2 H 1.05 0.01 2 509 59 59 VAL CA C 64.4 0.1 1 510 59 59 VAL CB C 31.9 0.1 1 511 59 59 VAL CG1 C 20.8 0.1 2 512 59 59 VAL CG2 C 22.6 0.1 2 513 59 59 VAL N N 130.4 0.1 1 514 60 60 CYS H H 9.13 0.01 1 515 60 60 CYS HA H 5.05 0.01 1 516 60 60 CYS HB2 H 3.01 0.01 2 517 60 60 CYS HB3 H 3.13 0.01 2 518 60 60 CYS CA C 54.4 0.1 1 519 60 60 CYS CB C 43.0 0.1 1 520 60 60 CYS N N 121.8 0.1 1 521 61 61 ARG H H 7.58 0.01 1 522 61 61 ARG HA H 4.36 0.01 1 523 61 61 ARG HB2 H 1.65 0.01 2 524 61 61 ARG HB3 H 1.80 0.01 2 525 61 61 ARG HG2 H 1.38 0.01 2 526 61 61 ARG HG3 H 1.52 0.01 2 527 61 61 ARG HD2 H 2.75 0.01 2 528 61 61 ARG HD3 H 3.05 0.01 2 529 61 61 ARG HE H 6.75 0.01 1 530 61 61 ARG HH11 H 5.98 0.01 1 531 61 61 ARG HH12 H 5.98 0.01 1 532 61 61 ARG HH21 H 5.98 0.01 1 533 61 61 ARG HH22 H 5.98 0.01 1 534 61 61 ARG CA C 56.8 0.1 1 535 61 61 ARG CB C 32.8 0.1 1 536 61 61 ARG CG C 28.2 0.1 1 537 61 61 ARG CD C 42.7 0.1 1 538 61 61 ARG N N 124.1 0.1 1 539 62 62 ILE H H 8.49 0.01 1 540 62 62 ILE HA H 4.09 0.01 1 541 62 62 ILE HB H 1.74 0.01 1 542 62 62 ILE HG12 H 1.08 0.01 2 543 62 62 ILE HG13 H 1.38 0.01 2 544 62 62 ILE HG2 H 0.89 0.01 1 545 62 62 ILE HD1 H 0.81 0.01 1 546 62 62 ILE CA C 60.3 0.1 1 547 62 62 ILE CB C 38.7 0.1 1 548 62 62 ILE CG1 C 27.4 0.1 1 549 62 62 ILE CG2 C 17.4 0.1 1 550 62 62 ILE CD1 C 12.8 0.1 1 551 62 62 ILE N N 126.2 0.1 1 552 63 63 ALA H H 8.10 0.01 1 553 63 63 ALA HA H 4.31 0.01 1 554 63 63 ALA HB H 1.29 0.01 1 555 63 63 ALA CA C 51.9 0.1 1 556 63 63 ALA CB C 20.6 0.1 1 557 63 63 ALA N N 129.4 0.1 1 558 64 64 ARG H H 8.14 0.01 1 559 64 64 ARG HA H 4.29 0.01 1 560 64 64 ARG HB2 H 1.80 0.01 2 561 64 64 ARG HB3 H 1.89 0.01 2 562 64 64 ARG HG2 H 1.65 0.01 2 563 64 64 ARG HG3 H 1.70 0.01 2 564 64 64 ARG HD2 H 3.24 0.01 1 565 64 64 ARG HD3 H 3.24 0.01 1 566 64 64 ARG HE H 7.23 0.01 1 567 64 64 ARG CA C 56.2 0.1 1 568 64 64 ARG CB C 30.5 0.1 1 569 64 64 ARG CG C 27.0 0.1 1 570 64 64 ARG CD C 43.2 0.1 1 571 64 64 ARG N N 120.5 0.1 1 572 65 65 GLY H H 8.04 0.01 1 573 65 65 GLY HA2 H 3.56 0.01 2 574 65 65 GLY HA3 H 3.71 0.01 2 575 65 65 GLY CA C 45.1 0.1 1 576 65 65 GLY N N 110.5 0.1 1 577 66 66 ASP H H 8.38 0.01 1 578 66 66 ASP HA H 4.61 0.01 1 579 66 66 ASP HB2 H 2.76 0.01 2 580 66 66 ASP HB3 H 2.84 0.01 2 581 66 66 ASP CA C 53.3 0.1 1 582 66 66 ASP CB C 37.6 0.1 1 583 66 66 ASP N N 120.7 0.1 1 584 67 67 TRP H H 7.95 0.01 1 585 67 67 TRP HA H 4.76 0.01 1 586 67 67 TRP HB2 H 3.35 0.01 2 587 67 67 TRP HB3 H 3.44 0.01 2 588 67 67 TRP HD1 H 7.31 0.01 1 589 67 67 TRP HE1 H 10.18 0.01 1 590 67 67 TRP HE3 H 7.70 0.01 1 591 67 67 TRP HZ2 H 7.51 0.01 1 592 67 67 TRP HZ3 H 7.21 0.01 1 593 67 67 TRP HH2 H 7.28 0.01 1 594 67 67 TRP CA C 57.2 0.1 1 595 67 67 TRP CB C 29.1 0.1 1 596 67 67 TRP N N 120.1 0.1 1 597 67 67 TRP NE1 N 129.6 0.1 1 598 68 68 ASN H H 8.18 0.01 1 599 68 68 ASN HA H 4.79 0.01 1 600 68 68 ASN HB2 H 2.63 0.01 2 601 68 68 ASN HB3 H 2.88 0.01 2 602 68 68 ASN HD21 H 6.95 0.01 2 603 68 68 ASN HD22 H 7.59 0.01 2 604 68 68 ASN CA C 52.8 0.1 1 605 68 68 ASN CB C 39.3 0.1 1 606 68 68 ASN N N 118.4 0.1 1 607 68 68 ASN ND2 N 112.8 0.1 1 608 69 69 ASP H H 8.13 0.01 1 609 69 69 ASP HA H 4.62 0.01 1 610 69 69 ASP HB2 H 2.56 0.01 2 611 69 69 ASP HB3 H 2.68 0.01 2 612 69 69 ASP CA C 53.2 0.1 1 613 69 69 ASP CB C 38.0 0.1 1 614 69 69 ASP N N 118.5 0.1 1 615 70 70 ASP H H 8.14 0.01 1 616 70 70 ASP HA H 5.10 0.01 1 617 70 70 ASP HB2 H 2.36 0.01 2 618 70 70 ASP HB3 H 2.90 0.01 2 619 70 70 ASP CA C 52.5 0.1 1 620 70 70 ASP CB C 42.6 0.1 1 621 70 70 ASP N N 120.5 0.1 1 622 71 71 TYR H H 8.45 0.01 1 623 71 71 TYR HA H 5.21 0.01 1 624 71 71 TYR HB2 H 2.66 0.01 1 625 71 71 TYR HB3 H 2.66 0.01 1 626 71 71 TYR HD1 H 6.96 0.01 1 627 71 71 TYR HD2 H 6.96 0.01 1 628 71 71 TYR HE1 H 6.79 0.01 1 629 71 71 TYR HE2 H 6.79 0.01 1 630 71 71 TYR CA C 56.3 0.1 1 631 71 71 TYR CB C 42.2 0.1 1 632 71 71 TYR N N 118.9 0.1 1 633 72 72 CYS H H 9.33 0.01 1 634 72 72 CYS HA H 4.90 0.01 1 635 72 72 CYS HB2 H 2.53 0.01 2 636 72 72 CYS HB3 H 3.98 0.01 2 637 72 72 CYS CA C 53.4 0.1 1 638 72 72 CYS CB C 37.2 0.1 1 639 72 72 CYS N N 119.8 0.1 1 640 73 73 THR H H 9.98 0.01 1 641 73 73 THR HA H 4.43 0.01 1 642 73 73 THR HB H 4.47 0.01 1 643 73 73 THR HG2 H 1.42 0.01 1 644 73 73 THR CA C 62.3 0.1 1 645 73 73 THR CB C 71.3 0.1 1 646 73 73 THR CG2 C 21.2 0.1 1 647 73 73 THR N N 112.7 0.1 1 648 74 74 GLY H H 8.58 0.01 1 649 74 74 GLY HA2 H 4.32 0.01 2 650 74 74 GLY HA3 H 4.44 0.01 2 651 74 74 GLY CA C 45.3 0.1 1 652 74 74 GLY N N 111.5 0.1 1 653 75 75 LYS H H 7.90 0.01 1 654 75 75 LYS HA H 4.14 0.01 1 655 75 75 LYS HB2 H 1.46 0.01 2 656 75 75 LYS HB3 H 1.89 0.01 2 657 75 75 LYS HG2 H 1.25 0.01 1 658 75 75 LYS HG3 H 1.25 0.01 1 659 75 75 LYS HD2 H 1.65 0.01 2 660 75 75 LYS HD3 H 1.71 0.01 2 661 75 75 LYS HE2 H 3.01 0.01 1 662 75 75 LYS HE3 H 3.01 0.01 1 663 75 75 LYS HZ H 7.58 0.01 1 664 75 75 LYS CA C 54.8 0.1 1 665 75 75 LYS CB C 34.2 0.1 1 666 75 75 LYS CG C 24.3 0.1 1 667 75 75 LYS CD C 29.1 0.1 1 668 75 75 LYS CE C 41.9 0.1 1 669 75 75 LYS N N 115.9 0.1 1 670 76 76 SER H H 6.52 0.01 1 671 76 76 SER HA H 4.16 0.01 1 672 76 76 SER HB2 H 3.64 0.01 2 673 76 76 SER HB3 H 3.95 0.01 2 674 76 76 SER CA C 61.4 0.1 1 675 76 76 SER CB C 64.3 0.1 1 676 76 76 SER N N 111.0 0.1 1 677 77 77 SER H H 9.03 0.01 1 678 77 77 SER HA H 4.22 0.01 1 679 77 77 SER HB2 H 3.89 0.01 2 680 77 77 SER HB3 H 4.52 0.01 2 681 77 77 SER CA C 59.8 0.1 1 682 77 77 SER CB C 64.4 0.1 1 683 77 77 SER N N 117.1 0.1 1 684 78 78 ASP H H 8.34 0.01 1 685 78 78 ASP HA H 4.93 0.01 1 686 78 78 ASP HB2 H 2.64 0.01 2 687 78 78 ASP HB3 H 2.77 0.01 2 688 78 78 ASP CA C 52.4 0.1 1 689 78 78 ASP CB C 40.8 0.1 1 690 78 78 ASP N N 122.1 0.1 1 691 79 79 CYS H H 8.96 0.01 1 692 79 79 CYS HA H 5.32 0.01 1 693 79 79 CYS HB2 H 2.63 0.01 2 694 79 79 CYS HB3 H 2.94 0.01 2 695 79 79 CYS CA C 52.0 0.1 1 696 79 79 CYS CB C 39.3 0.1 1 697 79 79 CYS N N 122.2 0.1 1 698 80 80 PRO HA H 4.41 0.01 1 699 80 80 PRO HB2 H 2.02 0.01 2 700 80 80 PRO HB3 H 2.28 0.01 2 701 80 80 PRO HG2 H 2.04 0.01 2 702 80 80 PRO HG3 H 2.17 0.01 2 703 80 80 PRO HD2 H 3.59 0.01 2 704 80 80 PRO HD3 H 4.00 0.01 2 705 80 80 PRO CA C 63.5 0.1 1 706 80 80 PRO CB C 32.4 0.1 1 707 80 80 PRO CG C 27.6 0.1 1 708 80 80 PRO CD C 51.9 0.1 1 709 81 81 TRP H H 8.40 0.01 1 710 81 81 TRP HA H 4.55 0.01 1 711 81 81 TRP HB2 H 3.04 0.01 2 712 81 81 TRP HB3 H 3.27 0.01 2 713 81 81 TRP HD1 H 7.24 0.01 1 714 81 81 TRP HE1 H 10.00 0.01 1 715 81 81 TRP HE3 H 7.60 0.01 1 716 81 81 TRP HZ2 H 7.43 0.01 1 717 81 81 TRP HZ3 H 7.08 0.01 1 718 81 81 TRP HH2 H 7.17 0.01 1 719 81 81 TRP CA C 56.4 0.1 1 720 81 81 TRP CB C 29.5 0.1 1 721 81 81 TRP N N 120.5 0.1 1 722 81 81 TRP NE1 N 129.1 0.1 1 723 82 82 ASN H H 8.04 0.01 1 724 82 82 ASN HA H 4.75 0.01 1 725 82 82 ASN HB2 H 2.74 0.01 1 726 82 82 ASN HB3 H 2.74 0.01 1 727 82 82 ASN HD21 H 6.97 0.01 2 728 82 82 ASN HD22 H 7.66 0.01 2 729 82 82 ASN CA C 53.1 0.1 1 730 82 82 ASN CB C 39.0 0.1 1 731 82 82 ASN N N 120.4 0.1 1 732 82 82 ASN ND2 N 113.4 0.1 1 733 83 83 HIS H H 8.10 0.01 1 734 83 83 HIS HA H 4.52 0.01 1 735 83 83 HIS HB2 H 3.02 0.01 2 736 83 83 HIS HB3 H 3.18 0.01 2 737 83 83 HIS HD2 H 7.06 0.01 1 738 83 83 HIS HE1 H 8.39 0.01 1 739 83 83 HIS CA C 56.0 0.1 1 740 83 83 HIS CB C 29.2 0.1 1 741 83 83 HIS N N 122.2 0.1 1 stop_ save_