data_19963 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Bitistatin_B ; _BMRB_accession_number 19963 _BMRB_flat_file_name bmr19963.str _Entry_type original _Submission_date 2014-05-11 _Accession_date 2014-05-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of the isoform B 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" 459 "13C chemical shifts" 172 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19947 Bitistatin_A 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_B _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_B _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 19947 Bitistatin_A 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' . . . . . $entity 'recombinant technology' . . . . . 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_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' '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_ ############################# # 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-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 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-13C HSQC' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $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 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 HD2 H 3.69 0.01 2 8 2 2 PRO HD3 H 3.94 0.01 2 9 2 2 PRO CA C 61.9 0.1 1 10 3 3 PRO HA H 4.11 0.01 1 11 3 3 PRO HB2 H 2.03 0.01 2 12 3 3 PRO HB3 H 2.09 0.01 2 13 3 3 PRO HG2 H 2.21 0.01 2 14 3 3 PRO HG3 H 2.45 0.01 2 15 3 3 PRO HD2 H 3.69 0.01 2 16 3 3 PRO HD3 H 3.89 0.01 2 17 3 3 PRO CA C 63.2 0.1 1 18 3 3 PRO CB C 30.8 0.1 1 19 3 3 PRO CG C 27.5 0.1 1 20 3 3 PRO CD C 50.5 0.1 1 21 4 4 VAL H H 8.20 0.01 1 22 4 4 VAL HA H 4.18 0.01 1 23 4 4 VAL HB H 2.03 0.01 1 24 4 4 VAL HG1 H 0.81 0.01 2 25 4 4 VAL HG2 H 0.97 0.01 2 26 4 4 VAL CA C 62.7 0.1 1 27 4 4 VAL CB C 31.8 0.1 1 28 4 4 VAL CG1 C 20.7 0.1 2 29 4 4 VAL CG2 C 21.0 0.1 2 30 4 4 VAL N N 121.9 0.1 1 31 5 5 CYS H H 9.47 0.01 1 32 5 5 CYS HA H 5.00 0.01 1 33 5 5 CYS HB2 H 2.72 0.01 2 34 5 5 CYS HB3 H 3.25 0.01 2 35 5 5 CYS CA C 53.1 0.1 1 36 5 5 CYS N N 133.0 0.1 1 37 6 6 GLY H H 9.58 0.01 1 38 6 6 GLY HA2 H 3.72 0.01 2 39 6 6 GLY HA3 H 4.55 0.01 2 40 6 6 GLY N N 121.2 0.1 1 41 7 7 ASN H H 8.27 0.01 1 42 7 7 ASN HA H 4.73 0.01 1 43 7 7 ASN HB2 H 2.67 0.01 2 44 7 7 ASN HB3 H 3.39 0.01 2 45 7 7 ASN HD21 H 6.95 0.01 2 46 7 7 ASN HD22 H 7.67 0.01 2 47 7 7 ASN N N 120.5 0.1 1 48 7 7 ASN ND2 N 112.6 0.1 1 49 8 8 LYS H H 8.80 0.01 1 50 8 8 LYS HA H 3.38 0.01 1 51 8 8 LYS HB2 H 2.03 0.01 2 52 8 8 LYS HB3 H 2.09 0.01 2 53 8 8 LYS HG2 H 1.13 0.01 2 54 8 8 LYS HG3 H 1.27 0.01 2 55 8 8 LYS HD2 H 1.48 0.01 2 56 8 8 LYS HD3 H 1.70 0.01 2 57 8 8 LYS HE2 H 3.03 0.01 1 58 8 8 LYS HE3 H 3.03 0.01 1 59 8 8 LYS CA C 56.8 0.1 1 60 8 8 LYS CB C 33.0 0.1 1 61 8 8 LYS CG C 26.4 0.1 1 62 8 8 LYS CD C 28.9 0.1 1 63 8 8 LYS CE C 41.9 0.1 1 64 8 8 LYS N N 113.6 0.1 1 65 9 9 ILE H H 7.50 0.01 1 66 9 9 ILE HA H 4.24 0.01 1 67 9 9 ILE HB H 1.50 0.01 1 68 9 9 ILE HG12 H 1.08 0.01 2 69 9 9 ILE HG13 H 1.41 0.01 2 70 9 9 ILE HG2 H 0.82 0.01 1 71 9 9 ILE HD1 H 0.80 0.01 1 72 9 9 ILE CA C 59.7 0.1 1 73 9 9 ILE CG2 C 17.3 0.1 1 74 9 9 ILE CD1 C 12.4 0.1 1 75 9 9 ILE N N 119.2 0.1 1 76 10 10 LEU H H 9.27 0.01 1 77 10 10 LEU HA H 4.51 0.01 1 78 10 10 LEU HB2 H 1.44 0.01 2 79 10 10 LEU HB3 H 1.94 0.01 2 80 10 10 LEU HG H 1.47 0.01 1 81 10 10 LEU HD1 H 0.75 0.01 2 82 10 10 LEU HD2 H 0.90 0.01 2 83 10 10 LEU CA C 55.7 0.1 1 84 10 10 LEU CD1 C 24.0 0.1 2 85 10 10 LEU CD2 C 25.5 0.1 2 86 10 10 LEU N N 135.3 0.1 1 87 11 11 GLU H H 9.07 0.01 1 88 11 11 GLU HA H 4.61 0.01 1 89 11 11 GLU HB2 H 1.81 0.01 2 90 11 11 GLU HB3 H 2.07 0.01 2 91 11 11 GLU HG2 H 2.27 0.01 1 92 11 11 GLU HG3 H 2.27 0.01 1 93 11 11 GLU CB C 29.1 0.1 1 94 11 11 GLU N N 131.7 0.1 1 95 12 12 GLN H H 8.42 0.01 1 96 12 12 GLN HA H 4.06 0.01 1 97 12 12 GLN HB2 H 2.03 0.01 2 98 12 12 GLN HB3 H 2.10 0.01 2 99 12 12 GLN HG2 H 2.46 0.01 1 100 12 12 GLN HG3 H 2.46 0.01 1 101 12 12 GLN CA C 57.8 0.1 1 102 12 12 GLN CB C 29.7 0.1 1 103 12 12 GLN CG C 33.4 0.1 1 104 12 12 GLN N N 120.5 0.1 1 105 13 13 GLY H H 8.84 0.01 1 106 13 13 GLY HA2 H 3.68 0.01 2 107 13 13 GLY HA3 H 4.30 0.01 2 108 13 13 GLY N N 113.4 0.1 1 109 14 14 GLU H H 8.18 0.01 1 110 14 14 GLU HA H 4.64 0.01 1 111 14 14 GLU HB2 H 1.93 0.01 2 112 14 14 GLU HB3 H 2.22 0.01 2 113 14 14 GLU HG2 H 2.27 0.01 2 114 14 14 GLU HG3 H 2.63 0.01 2 115 14 14 GLU CB C 29.8 0.1 1 116 14 14 GLU N N 119.9 0.1 1 117 15 15 ASP H H 8.79 0.01 1 118 15 15 ASP HA H 4.79 0.01 1 119 15 15 ASP HB2 H 2.59 0.01 2 120 15 15 ASP HB3 H 2.72 0.01 2 121 15 15 ASP N N 119.3 0.1 1 122 16 16 CYS H H 7.78 0.01 1 123 16 16 CYS HA H 4.40 0.01 1 124 16 16 CYS HB2 H 2.61 0.01 2 125 16 16 CYS HB3 H 3.31 0.01 2 126 16 16 CYS CA C 53.9 0.1 1 127 16 16 CYS N N 114.2 0.1 1 128 17 17 ASP H H 8.24 0.01 1 129 17 17 ASP HA H 4.61 0.01 1 130 17 17 ASP HB2 H 2.37 0.01 2 131 17 17 ASP HB3 H 2.76 0.01 2 132 17 17 ASP CA C 55.3 0.1 1 133 17 17 ASP N N 116.5 0.1 1 134 18 18 CYS H H 9.11 0.01 1 135 18 18 CYS HA H 5.18 0.01 1 136 18 18 CYS HB2 H 3.60 0.01 2 137 18 18 CYS HB3 H 3.80 0.01 2 138 18 18 CYS CA C 54.5 0.1 1 139 18 18 CYS CB C 47.9 0.1 1 140 18 18 CYS N N 121.4 0.1 1 141 19 19 GLY H H 8.35 0.01 1 142 19 19 GLY HA2 H 3.76 0.01 2 143 19 19 GLY HA3 H 4.44 0.01 2 144 19 19 GLY N N 109.2 0.1 1 145 20 20 SER H H 8.63 0.01 1 146 20 20 SER HA H 4.79 0.01 1 147 20 20 SER HB2 H 4.07 0.01 2 148 20 20 SER HB3 H 4.29 0.01 2 149 20 20 SER CB C 62.8 0.1 1 150 20 20 SER N N 117.0 0.1 1 151 21 21 PRO HA H 4.12 0.01 1 152 21 21 PRO HB2 H 2.04 0.01 2 153 21 21 PRO HB3 H 2.50 0.01 2 154 21 21 PRO HG2 H 1.88 0.01 2 155 21 21 PRO HG3 H 2.34 0.01 2 156 21 21 PRO HD2 H 3.91 0.01 2 157 21 21 PRO HD3 H 3.95 0.01 2 158 21 21 PRO CA C 63.1 0.1 1 159 21 21 PRO CG C 27.5 0.1 1 160 21 21 PRO CD C 50.7 0.1 1 161 22 22 ALA H H 8.02 0.01 1 162 22 22 ALA HA H 4.19 0.01 1 163 22 22 ALA HB H 1.38 0.01 1 164 22 22 ALA CA C 54.1 0.1 1 165 22 22 ALA CB C 18.7 0.1 1 166 22 22 ALA N N 116.4 0.1 1 167 23 23 ASN H H 7.62 0.01 1 168 23 23 ASN HA H 4.88 0.01 1 169 23 23 ASN HB2 H 2.78 0.01 2 170 23 23 ASN HB3 H 2.99 0.01 2 171 23 23 ASN HD21 H 7.04 0.01 2 172 23 23 ASN HD22 H 7.58 0.01 2 173 23 23 ASN CA C 53.0 0.1 1 174 23 23 ASN CB C 40.5 0.1 1 175 23 23 ASN N N 113.6 0.1 1 176 23 23 ASN ND2 N 112.5 0.1 1 177 24 24 CYS H H 7.79 0.01 1 178 24 24 CYS HA H 4.77 0.01 1 179 24 24 CYS HB2 H 2.88 0.01 2 180 24 24 CYS HB3 H 3.49 0.01 2 181 24 24 CYS CB C 42.6 0.1 1 182 24 24 CYS N N 121.0 0.1 1 183 25 25 GLN H H 9.27 0.01 1 184 25 25 GLN HA H 4.61 0.01 1 185 25 25 GLN HB2 H 1.94 0.01 1 186 25 25 GLN HB3 H 1.94 0.01 1 187 25 25 GLN HG2 H 2.44 0.01 2 188 25 25 GLN HG3 H 2.47 0.01 2 189 25 25 GLN HE21 H 6.88 0.01 2 190 25 25 GLN HE22 H 7.46 0.01 2 191 25 25 GLN CA C 55.4 0.1 1 192 25 25 GLN CB C 29.7 0.1 1 193 25 25 GLN N N 129.5 0.1 1 194 25 25 GLN NE2 N 112.8 0.1 1 195 26 26 ASP H H 7.67 0.01 1 196 26 26 ASP HA H 4.89 0.01 1 197 26 26 ASP HB2 H 3.01 0.01 2 198 26 26 ASP HB3 H 3.07 0.01 2 199 26 26 ASP CB C 42.7 0.1 1 200 26 26 ASP N N 119.6 0.1 1 201 27 27 ARG H H 9.05 0.01 1 202 27 27 ARG HA H 4.23 0.01 1 203 27 27 ARG HB2 H 1.92 0.01 2 204 27 27 ARG HB3 H 1.96 0.01 2 205 27 27 ARG HG2 H 1.77 0.01 2 206 27 27 ARG HG3 H 1.80 0.01 2 207 27 27 ARG HD2 H 3.27 0.01 1 208 27 27 ARG HD3 H 3.27 0.01 1 209 27 27 ARG HE H 7.26 0.01 1 210 27 27 ARG CA C 57.6 0.1 1 211 27 27 ARG CB C 29.7 0.1 1 212 27 27 ARG CG C 27.1 0.1 1 213 27 27 ARG CD C 43.2 0.1 1 214 27 27 ARG N N 125.1 0.1 1 215 28 28 CYS H H 7.88 0.01 1 216 28 28 CYS HA H 4.74 0.01 1 217 28 28 CYS HB2 H 2.99 0.01 2 218 28 28 CYS HB3 H 3.57 0.01 2 219 28 28 CYS CA C 52.6 0.1 1 220 28 28 CYS N N 115.3 0.1 1 221 29 29 CYS H H 7.65 0.01 1 222 29 29 CYS HA H 4.79 0.01 1 223 29 29 CYS HB2 H 2.41 0.01 2 224 29 29 CYS HB3 H 3.22 0.01 2 225 29 29 CYS N N 118.4 0.1 1 226 30 30 ASN H H 9.04 0.01 1 227 30 30 ASN HA H 4.69 0.01 1 228 30 30 ASN HB2 H 2.24 0.01 2 229 30 30 ASN HB3 H 3.43 0.01 2 230 30 30 ASN HD21 H 7.05 0.01 2 231 30 30 ASN HD22 H 7.61 0.01 2 232 30 30 ASN CB C 37.6 0.1 1 233 30 30 ASN N N 127.3 0.1 1 234 30 30 ASN ND2 N 112.2 0.1 1 235 31 31 ALA H H 8.51 0.01 1 236 31 31 ALA HA H 4.31 0.01 1 237 31 31 ALA HB H 1.46 0.01 1 238 31 31 ALA CA C 54.2 0.1 1 239 31 31 ALA CB C 19.7 0.1 1 240 31 31 ALA N N 128.8 0.1 1 241 32 32 ALA H H 8.15 0.01 1 242 32 32 ALA HA H 4.22 0.01 1 243 32 32 ALA HB H 1.54 0.01 1 244 32 32 ALA CA C 53.7 0.1 1 245 32 32 ALA CB C 19.3 0.1 1 246 32 32 ALA N N 113.3 0.1 1 247 33 33 THR H H 7.42 0.01 1 248 33 33 THR HA H 4.54 0.01 1 249 33 33 THR HB H 4.43 0.01 1 250 33 33 THR HG2 H 1.12 0.01 1 251 33 33 THR CA C 60.5 0.1 1 252 33 33 THR CB C 70.9 0.1 1 253 33 33 THR CG2 C 21.4 0.1 1 254 33 33 THR N N 104.1 0.1 1 255 34 34 CYS H H 8.99 0.01 1 256 34 34 CYS HA H 3.96 0.01 1 257 34 34 CYS HB2 H 3.59 0.01 2 258 34 34 CYS HB3 H 4.05 0.01 2 259 34 34 CYS N N 115.6 0.1 1 260 35 35 LYS H H 7.31 0.01 1 261 35 35 LYS HA H 4.85 0.01 1 262 35 35 LYS HB2 H 1.69 0.01 2 263 35 35 LYS HB3 H 1.95 0.01 2 264 35 35 LYS HG2 H 1.55 0.01 1 265 35 35 LYS HG3 H 1.55 0.01 1 266 35 35 LYS HE2 H 3.10 0.01 2 267 35 35 LYS HE3 H 3.13 0.01 2 268 35 35 LYS HZ H 7.44 0.01 1 269 35 35 LYS CA C 55.1 0.1 1 270 35 35 LYS CG C 24.3 0.1 1 271 35 35 LYS CE C 42.3 0.1 1 272 35 35 LYS N N 115.0 0.1 1 273 36 36 LEU H H 8.63 0.01 1 274 36 36 LEU HB2 H 1.48 0.01 2 275 36 36 LEU HB3 H 1.68 0.01 2 276 36 36 LEU HG H 1.63 0.01 1 277 36 36 LEU HD1 H 0.53 0.01 2 278 36 36 LEU HD2 H 0.59 0.01 2 279 36 36 LEU CD1 C 25.2 0.1 2 280 36 36 LEU CD2 C 21.8 0.1 2 281 36 36 LEU N N 119.0 0.1 1 282 37 37 THR H H 8.12 0.01 1 283 37 37 THR HA H 4.25 0.01 1 284 37 37 THR HB H 4.48 0.01 1 285 37 37 THR HG2 H 1.16 0.01 1 286 37 37 THR CA C 59.7 0.1 1 287 37 37 THR CG2 C 23.2 0.1 1 288 37 37 THR N N 113.1 0.1 1 289 38 38 PRO HA H 4.38 0.01 1 290 38 38 PRO HB2 H 1.93 0.01 2 291 38 38 PRO HB3 H 2.37 0.01 2 292 38 38 PRO HG2 H 2.07 0.01 2 293 38 38 PRO HG3 H 2.20 0.01 2 294 38 38 PRO HD2 H 3.66 0.01 2 295 38 38 PRO HD3 H 3.91 0.01 2 296 38 38 PRO CA C 64.7 0.1 1 297 38 38 PRO CG C 27.8 0.1 1 298 38 38 PRO CD C 50.6 0.1 1 299 39 39 GLY H H 8.82 0.01 1 300 39 39 GLY HA2 H 3.67 0.01 2 301 39 39 GLY HA3 H 4.28 0.01 2 302 39 39 GLY CA C 45.1 0.1 1 303 39 39 GLY N N 113.1 0.1 1 304 40 40 SER H H 8.20 0.01 1 305 40 40 SER HA H 4.52 0.01 1 306 40 40 SER HB2 H 3.89 0.01 2 307 40 40 SER HB3 H 4.36 0.01 2 308 40 40 SER CA C 59.0 0.1 1 309 40 40 SER CB C 63.7 0.1 1 310 40 40 SER N N 117.6 0.1 1 311 41 41 GLN H H 9.15 0.01 1 312 41 41 GLN HA H 4.07 0.01 1 313 41 41 GLN HB2 H 0.57 0.01 2 314 41 41 GLN HB3 H 0.99 0.01 2 315 41 41 GLN HG2 H 2.09 0.01 1 316 41 41 GLN HG3 H 2.09 0.01 1 317 41 41 GLN HE21 H 7.08 0.01 2 318 41 41 GLN HE22 H 7.79 0.01 2 319 41 41 GLN CA C 55.1 0.1 1 320 41 41 GLN CB C 30.1 0.1 1 321 41 41 GLN CG C 34.1 0.1 1 322 41 41 GLN N N 120.7 0.1 1 323 42 42 CYS H H 7.63 0.01 1 324 42 42 CYS HA H 4.53 0.01 1 325 42 42 CYS HB2 H 3.17 0.01 2 326 42 42 CYS HB3 H 3.89 0.01 2 327 42 42 CYS CA C 53.6 0.1 1 328 42 42 CYS N N 113.3 0.1 1 329 43 43 ASN H H 8.84 0.01 1 330 43 43 ASN HA H 4.88 0.01 1 331 43 43 ASN HB2 H 2.48 0.01 2 332 43 43 ASN HB3 H 2.61 0.01 2 333 43 43 ASN HD21 H 7.28 0.01 2 334 43 43 ASN HD22 H 8.06 0.01 2 335 43 43 ASN CA C 53.0 0.1 1 336 43 43 ASN N N 115.0 0.1 1 337 44 44 TYR H H 7.78 0.01 1 338 44 44 TYR HA H 4.92 0.01 1 339 44 44 TYR HB2 H 3.00 0.01 2 340 44 44 TYR HB3 H 3.11 0.01 2 341 44 44 TYR HD1 H 7.11 0.01 1 342 44 44 TYR HD2 H 7.11 0.01 1 343 44 44 TYR HE1 H 6.90 0.01 1 344 44 44 TYR HE2 H 6.90 0.01 1 345 44 44 TYR CA C 56.1 0.1 1 346 44 44 TYR CB C 41.0 0.1 1 347 44 44 TYR N N 117.4 0.1 1 348 45 45 GLY H H 8.13 0.01 1 349 45 45 GLY HA2 H 3.85 0.01 2 350 45 45 GLY HA3 H 4.77 0.01 2 351 45 45 GLY CA C 44.3 0.1 1 352 45 45 GLY N N 109.7 0.1 1 353 46 46 GLU H H 9.24 0.01 1 354 46 46 GLU HA H 4.30 0.01 1 355 46 46 GLU HB2 H 2.08 0.01 2 356 46 46 GLU HB3 H 2.25 0.01 2 357 46 46 GLU HG2 H 2.73 0.01 1 358 46 46 GLU HG3 H 2.73 0.01 1 359 46 46 GLU CA C 58.5 0.1 1 360 46 46 GLU CB C 29.3 0.1 1 361 46 46 GLU CG C 34.7 0.1 1 362 46 46 GLU N N 120.8 0.1 1 363 47 47 CYS H H 8.54 0.01 1 364 47 47 CYS HA H 4.86 0.01 1 365 47 47 CYS HB2 H 2.43 0.01 2 366 47 47 CYS HB3 H 3.88 0.01 2 367 47 47 CYS CA C 57.1 0.1 1 368 47 47 CYS CB C 41.2 0.1 1 369 47 47 CYS N N 112.4 0.1 1 370 48 48 CYS H H 7.85 0.01 1 371 48 48 CYS HA H 5.17 0.01 1 372 48 48 CYS HB2 H 2.47 0.01 2 373 48 48 CYS HB3 H 3.07 0.01 2 374 48 48 CYS CA C 54.7 0.1 1 375 48 48 CYS CB C 45.7 0.1 1 376 48 48 CYS N N 123.2 0.1 1 377 49 49 ASP H H 9.70 0.01 1 378 49 49 ASP HA H 4.93 0.01 1 379 49 49 ASP HB2 H 2.52 0.01 2 380 49 49 ASP HB3 H 2.75 0.01 2 381 49 49 ASP CA C 53.5 0.1 1 382 49 49 ASP CB C 42.4 0.1 1 383 49 49 ASP N N 127.7 0.1 1 384 50 50 GLN H H 9.50 0.01 1 385 50 50 GLN HA H 3.95 0.01 1 386 50 50 GLN HB2 H 2.05 0.01 2 387 50 50 GLN HB3 H 2.18 0.01 2 388 50 50 GLN HG2 H 2.31 0.01 2 389 50 50 GLN HG3 H 2.45 0.01 2 390 50 50 GLN HE21 H 6.87 0.01 2 391 50 50 GLN HE22 H 7.58 0.01 2 392 50 50 GLN CA C 56.8 0.1 1 393 50 50 GLN CB C 26.5 0.1 1 394 50 50 GLN CG C 33.9 0.1 1 395 50 50 GLN N N 126.8 0.1 1 396 50 50 GLN NE2 N 112.5 0.1 1 397 51 51 CYS H H 8.66 0.01 1 398 51 51 CYS HA H 4.64 0.01 1 399 51 51 CYS HB2 H 3.31 0.01 2 400 51 51 CYS HB3 H 3.78 0.01 2 401 51 51 CYS CB C 43.2 0.1 1 402 51 51 CYS N N 105.8 0.1 1 403 52 52 ARG H H 7.98 0.01 1 404 52 52 ARG HA H 4.68 0.01 1 405 52 52 ARG HB2 H 1.74 0.01 2 406 52 52 ARG HB3 H 1.94 0.01 2 407 52 52 ARG HG2 H 1.68 0.01 2 408 52 52 ARG HG3 H 1.74 0.01 2 409 52 52 ARG HD2 H 3.19 0.01 2 410 52 52 ARG HD3 H 3.23 0.01 2 411 52 52 ARG HE H 7.14 0.01 1 412 52 52 ARG HH11 H 6.60 0.01 1 413 52 52 ARG HH12 H 6.60 0.01 1 414 52 52 ARG HH21 H 6.60 0.01 1 415 52 52 ARG HH22 H 6.60 0.01 1 416 52 52 ARG CA C 55.3 0.1 1 417 52 52 ARG CB C 33.1 0.1 1 418 52 52 ARG CG C 26.8 0.1 1 419 52 52 ARG CD C 42.5 0.1 1 420 52 52 ARG N N 121.0 0.1 1 421 53 53 PHE H H 8.40 0.01 1 422 53 53 PHE HA H 5.04 0.01 1 423 53 53 PHE HB2 H 2.66 0.01 2 424 53 53 PHE HB3 H 3.05 0.01 2 425 53 53 PHE HD1 H 6.96 0.01 1 426 53 53 PHE HD2 H 6.96 0.01 1 427 53 53 PHE HE1 H 7.21 0.01 1 428 53 53 PHE HE2 H 7.21 0.01 1 429 53 53 PHE CA C 56.1 0.1 1 430 53 53 PHE CB C 38.2 0.1 1 431 53 53 PHE N N 120.3 0.1 1 432 54 54 LYS H H 8.53 0.01 1 433 54 54 LYS HA H 4.26 0.01 1 434 54 54 LYS HB2 H 1.87 0.01 1 435 54 54 LYS HB3 H 1.87 0.01 1 436 54 54 LYS HG2 H 1.15 0.01 2 437 54 54 LYS HG3 H 1.63 0.01 2 438 54 54 LYS HD2 H 2.00 0.01 1 439 54 54 LYS HD3 H 2.00 0.01 1 440 54 54 LYS HE2 H 2.90 0.01 1 441 54 54 LYS HE3 H 2.90 0.01 1 442 54 54 LYS HZ H 7.69 0.01 1 443 54 54 LYS CA C 57.5 0.1 1 444 54 54 LYS CB C 34.2 0.1 1 445 54 54 LYS CG C 27.9 0.1 1 446 54 54 LYS CD C 30.7 0.1 1 447 54 54 LYS CE C 42.2 0.1 1 448 54 54 LYS N N 123.3 0.1 1 449 55 55 LYS H H 8.44 0.01 1 450 55 55 LYS HA H 4.11 0.01 1 451 55 55 LYS HB2 H 1.76 0.01 2 452 55 55 LYS HB3 H 1.79 0.01 2 453 55 55 LYS HG2 H 1.56 0.01 2 454 55 55 LYS HG3 H 1.63 0.01 2 455 55 55 LYS HD2 H 1.75 0.01 1 456 55 55 LYS HD3 H 1.75 0.01 1 457 55 55 LYS HE2 H 3.07 0.01 1 458 55 55 LYS HE3 H 3.07 0.01 1 459 55 55 LYS CA C 56.5 0.1 1 460 55 55 LYS CB C 33.3 0.1 1 461 55 55 LYS CG C 24.6 0.1 1 462 55 55 LYS CD C 29.1 0.1 1 463 55 55 LYS CE C 41.8 0.1 1 464 55 55 LYS N N 119.4 0.1 1 465 56 56 ALA H H 8.93 0.01 1 466 56 56 ALA HA H 3.93 0.01 1 467 56 56 ALA HB H 1.31 0.01 1 468 56 56 ALA CA C 52.9 0.1 1 469 56 56 ALA CB C 18.1 0.1 1 470 56 56 ALA N N 126.7 0.1 1 471 57 57 GLY H H 8.46 0.01 1 472 57 57 GLY HA2 H 3.48 0.01 2 473 57 57 GLY HA3 H 4.32 0.01 2 474 57 57 GLY CA C 45.1 0.1 1 475 57 57 GLY N N 109.3 0.1 1 476 58 58 THR H H 7.66 0.01 1 477 58 58 THR HA H 4.26 0.01 1 478 58 58 THR HB H 3.78 0.01 1 479 58 58 THR HG2 H 1.37 0.01 1 480 58 58 THR CA C 63.3 0.1 1 481 58 58 THR CB C 69.6 0.1 1 482 58 58 THR CG2 C 21.7 0.1 1 483 58 58 THR N N 117.2 0.1 1 484 59 59 VAL H H 9.19 0.01 1 485 59 59 VAL HA H 3.90 0.01 1 486 59 59 VAL HB H 2.06 0.01 1 487 59 59 VAL HG1 H 0.86 0.01 2 488 59 59 VAL HG2 H 1.05 0.01 2 489 59 59 VAL CA C 64.4 0.1 1 490 59 59 VAL CB C 31.9 0.1 1 491 59 59 VAL CG1 C 20.8 0.1 2 492 59 59 VAL CG2 C 22.6 0.1 2 493 59 59 VAL N N 130.4 0.1 1 494 60 60 CYS H H 9.13 0.01 1 495 60 60 CYS HA H 5.05 0.01 1 496 60 60 CYS HB2 H 3.01 0.01 2 497 60 60 CYS HB3 H 3.13 0.01 2 498 60 60 CYS CA C 54.4 0.1 1 499 60 60 CYS CB C 43.0 0.1 1 500 60 60 CYS N N 121.8 0.1 1 501 61 61 ARG H H 7.58 0.01 1 502 61 61 ARG HA H 4.36 0.01 1 503 61 61 ARG HB2 H 1.65 0.01 2 504 61 61 ARG HB3 H 1.80 0.01 2 505 61 61 ARG HG2 H 1.38 0.01 2 506 61 61 ARG HG3 H 1.52 0.01 2 507 61 61 ARG HD2 H 2.75 0.01 2 508 61 61 ARG HD3 H 3.05 0.01 2 509 61 61 ARG HE H 6.75 0.01 1 510 61 61 ARG HH11 H 5.98 0.01 1 511 61 61 ARG HH12 H 5.98 0.01 1 512 61 61 ARG HH21 H 5.98 0.01 1 513 61 61 ARG HH22 H 5.98 0.01 1 514 61 61 ARG N N 124.1 0.1 1 515 62 62 ILE H H 8.49 0.01 1 516 62 62 ILE HA H 4.09 0.01 1 517 62 62 ILE HB H 1.74 0.01 1 518 62 62 ILE HG12 H 1.08 0.01 2 519 62 62 ILE HG13 H 1.38 0.01 2 520 62 62 ILE HG2 H 0.89 0.01 1 521 62 62 ILE HD1 H 0.81 0.01 1 522 62 62 ILE CA C 60.3 0.1 1 523 62 62 ILE CB C 38.7 0.1 1 524 62 62 ILE CG1 C 27.4 0.1 1 525 62 62 ILE CG2 C 17.4 0.1 1 526 62 62 ILE CD1 C 12.8 0.1 1 527 62 62 ILE N N 126.2 0.1 1 528 63 63 ALA H H 8.10 0.01 1 529 63 63 ALA HA H 4.31 0.01 1 530 63 63 ALA HB H 1.29 0.01 1 531 63 63 ALA CA C 51.9 0.1 1 532 63 63 ALA CB C 20.6 0.1 1 533 63 63 ALA N N 129.4 0.1 1 534 64 64 ARG H H 8.14 0.01 1 535 64 64 ARG HA H 4.29 0.01 1 536 64 64 ARG HB2 H 1.80 0.01 2 537 64 64 ARG HB3 H 1.89 0.01 2 538 64 64 ARG HG2 H 1.65 0.01 2 539 64 64 ARG HG3 H 1.70 0.01 2 540 64 64 ARG HD2 H 3.24 0.01 1 541 64 64 ARG HD3 H 3.24 0.01 1 542 64 64 ARG HE H 7.23 0.01 1 543 64 64 ARG CA C 56.2 0.1 1 544 64 64 ARG CB C 30.5 0.1 1 545 64 64 ARG CG C 27.0 0.1 1 546 64 64 ARG CD C 43.2 0.1 1 547 64 64 ARG N N 120.5 0.1 1 548 65 65 GLY H H 8.04 0.01 1 549 65 65 GLY HA2 H 3.56 0.01 2 550 65 65 GLY HA3 H 3.71 0.01 2 551 65 65 GLY CA C 45.1 0.1 1 552 65 65 GLY N N 110.5 0.1 1 553 66 66 ASP H H 8.38 0.01 1 554 66 66 ASP HA H 4.61 0.01 1 555 66 66 ASP HB2 H 2.76 0.01 2 556 66 66 ASP HB3 H 2.84 0.01 2 557 66 66 ASP CA C 53.3 0.1 1 558 66 66 ASP CB C 37.6 0.1 1 559 66 66 ASP N N 120.7 0.1 1 560 67 67 TRP H H 7.95 0.01 1 561 67 67 TRP HA H 4.76 0.01 1 562 67 67 TRP HB2 H 3.35 0.01 2 563 67 67 TRP HB3 H 3.44 0.01 2 564 67 67 TRP HD1 H 7.31 0.01 1 565 67 67 TRP HE1 H 10.18 0.01 1 566 67 67 TRP HE3 H 7.70 0.01 1 567 67 67 TRP HZ2 H 7.51 0.01 1 568 67 67 TRP HZ3 H 7.21 0.01 1 569 67 67 TRP HH2 H 7.28 0.01 1 570 67 67 TRP CA C 57.2 0.1 1 571 67 67 TRP CB C 29.1 0.1 1 572 67 67 TRP N N 120.1 0.1 1 573 67 67 TRP NE1 N 129.6 0.1 1 574 68 68 ASN H H 8.18 0.01 1 575 68 68 ASN HA H 4.79 0.01 1 576 68 68 ASN HB2 H 2.63 0.01 2 577 68 68 ASN HB3 H 2.88 0.01 2 578 68 68 ASN HD21 H 6.95 0.01 2 579 68 68 ASN HD22 H 7.59 0.01 2 580 68 68 ASN CA C 52.8 0.1 1 581 68 68 ASN CB C 39.3 0.1 1 582 68 68 ASN N N 118.4 0.1 1 583 68 68 ASN ND2 N 112.8 0.1 1 584 69 69 ASP H H 8.13 0.01 1 585 69 69 ASP HA H 4.62 0.01 1 586 69 69 ASP HB2 H 2.56 0.01 2 587 69 69 ASP HB3 H 2.68 0.01 2 588 69 69 ASP CA C 53.2 0.1 1 589 69 69 ASP CB C 38.0 0.1 1 590 69 69 ASP N N 118.5 0.1 1 591 70 70 ASP H H 8.14 0.01 1 592 70 70 ASP HA H 5.10 0.01 1 593 70 70 ASP HB2 H 2.36 0.01 2 594 70 70 ASP HB3 H 2.90 0.01 2 595 70 70 ASP CA C 52.5 0.1 1 596 70 70 ASP CB C 42.6 0.1 1 597 70 70 ASP N N 120.5 0.1 1 598 71 71 TYR H H 8.45 0.01 1 599 71 71 TYR HA H 5.21 0.01 1 600 71 71 TYR HB2 H 2.66 0.01 1 601 71 71 TYR HB3 H 2.66 0.01 1 602 71 71 TYR HD1 H 6.96 0.01 1 603 71 71 TYR HD2 H 6.96 0.01 1 604 71 71 TYR HE1 H 6.79 0.01 1 605 71 71 TYR HE2 H 6.79 0.01 1 606 71 71 TYR CA C 56.3 0.1 1 607 71 71 TYR CB C 42.2 0.1 1 608 71 71 TYR N N 118.9 0.1 1 609 72 72 CYS H H 9.33 0.01 1 610 72 72 CYS HA H 4.90 0.01 1 611 72 72 CYS HB2 H 2.54 0.01 2 612 72 72 CYS HB3 H 3.98 0.01 2 613 72 72 CYS CA C 53.4 0.1 1 614 72 72 CYS CB C 37.2 0.1 1 615 72 72 CYS N N 119.8 0.1 1 616 73 73 THR H H 9.98 0.01 1 617 73 73 THR HA H 4.44 0.01 1 618 73 73 THR HB H 4.47 0.01 1 619 73 73 THR HG2 H 1.42 0.01 1 620 73 73 THR CA C 62.3 0.1 1 621 73 73 THR CB C 71.3 0.1 1 622 73 73 THR CG2 C 21.2 0.1 1 623 73 73 THR N N 112.7 0.1 1 624 74 74 GLY H H 8.53 0.01 1 625 74 74 GLY HA2 H 4.31 0.01 2 626 74 74 GLY HA3 H 4.44 0.01 2 627 74 74 GLY CA C 45.3 0.1 1 628 74 74 GLY N N 111.5 0.1 1 629 75 75 LYS H H 7.88 0.01 1 630 75 75 LYS HA H 4.09 0.01 1 631 75 75 LYS HB2 H 1.44 0.01 2 632 75 75 LYS HB3 H 1.89 0.01 2 633 75 75 LYS HG2 H 1.24 0.01 1 634 75 75 LYS HG3 H 1.24 0.01 1 635 75 75 LYS HD2 H 1.64 0.01 2 636 75 75 LYS HD3 H 1.71 0.01 2 637 75 75 LYS HE2 H 3.01 0.01 1 638 75 75 LYS HE3 H 3.01 0.01 1 639 75 75 LYS HZ H 7.59 0.01 1 640 75 75 LYS CA C 55.1 0.1 1 641 75 75 LYS CB C 34.2 0.1 1 642 75 75 LYS CG C 24.3 0.1 1 643 75 75 LYS CD C 29.1 0.1 1 644 75 75 LYS CE C 41.9 0.1 1 645 75 75 LYS N N 115.8 0.1 1 646 76 76 SER H H 6.51 0.01 1 647 76 76 SER HA H 4.20 0.01 1 648 76 76 SER HB2 H 3.65 0.01 2 649 76 76 SER HB3 H 3.96 0.01 2 650 76 76 SER CA C 61.3 0.1 1 651 76 76 SER CB C 64.3 0.1 1 652 76 76 SER N N 111.0 0.1 1 653 77 77 SER H H 9.07 0.01 1 654 77 77 SER HA H 4.21 0.01 1 655 77 77 SER HB2 H 3.90 0.01 2 656 77 77 SER HB3 H 4.43 0.01 2 657 77 77 SER CA C 59.8 0.1 1 658 77 77 SER CB C 64.4 0.1 1 659 77 77 SER N N 117.3 0.1 1 660 78 78 ASP H H 8.34 0.01 1 661 78 78 ASP HA H 4.95 0.01 1 662 78 78 ASP HB2 H 2.64 0.01 2 663 78 78 ASP HB3 H 2.77 0.01 2 664 78 78 ASP CA C 52.4 0.1 1 665 78 78 ASP CB C 40.8 0.1 1 666 78 78 ASP N N 122.1 0.1 1 667 79 79 CYS H H 9.01 0.01 1 668 79 79 CYS HA H 5.32 0.01 1 669 79 79 CYS HB2 H 2.63 0.01 2 670 79 79 CYS HB3 H 2.94 0.01 2 671 79 79 CYS CA C 52.0 0.1 1 672 79 79 CYS CB C 39.3 0.1 1 673 79 79 CYS N N 122.3 0.1 1 674 80 80 PRO HA H 4.42 0.01 1 675 80 80 PRO HB2 H 2.02 0.01 2 676 80 80 PRO HB3 H 2.28 0.01 2 677 80 80 PRO HG2 H 2.04 0.01 2 678 80 80 PRO HG3 H 2.17 0.01 2 679 80 80 PRO HD2 H 3.59 0.01 2 680 80 80 PRO HD3 H 4.00 0.01 2 681 80 80 PRO CA C 63.5 0.1 1 682 80 80 PRO CB C 32.4 0.1 1 683 80 80 PRO CG C 27.6 0.1 1 684 80 80 PRO CD C 51.9 0.1 1 685 81 81 TRP H H 8.40 0.01 1 686 81 81 TRP HA H 4.55 0.01 1 687 81 81 TRP HB2 H 3.04 0.01 2 688 81 81 TRP HB3 H 3.27 0.01 2 689 81 81 TRP HD1 H 7.24 0.01 1 690 81 81 TRP HE1 H 10.00 0.01 1 691 81 81 TRP HE3 H 7.60 0.01 1 692 81 81 TRP HZ2 H 7.43 0.01 1 693 81 81 TRP HZ3 H 7.08 0.01 1 694 81 81 TRP HH2 H 7.18 0.01 1 695 81 81 TRP CA C 56.4 0.1 1 696 81 81 TRP CB C 29.5 0.1 1 697 81 81 TRP N N 120.5 0.1 1 698 81 81 TRP NE1 N 129.1 0.1 1 699 82 82 ASN H H 8.04 0.01 1 700 82 82 ASN HA H 4.75 0.01 1 701 82 82 ASN HB2 H 2.74 0.01 1 702 82 82 ASN HB3 H 2.74 0.01 1 703 82 82 ASN HD21 H 6.97 0.01 2 704 82 82 ASN HD22 H 7.66 0.01 2 705 82 82 ASN CA C 53.1 0.1 1 706 82 82 ASN CB C 39.0 0.1 1 707 82 82 ASN N N 120.4 0.1 1 708 82 82 ASN ND2 N 113.4 0.1 1 709 83 83 HIS H H 8.10 0.01 1 710 83 83 HIS HA H 4.52 0.01 1 711 83 83 HIS HB2 H 3.02 0.01 2 712 83 83 HIS HB3 H 3.18 0.01 2 713 83 83 HIS HD2 H 7.07 0.01 1 714 83 83 HIS HE1 H 8.39 0.01 1 715 83 83 HIS CA C 56.0 0.1 1 716 83 83 HIS CB C 29.2 0.1 1 717 83 83 HIS N N 122.2 0.1 1 stop_ save_