data_4973 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential Assignment and Secondary Structure of Saratin, an Inhibitor of von Willebrand factor-dependent Platelet Adhesion to Collagen ; _BMRB_accession_number 4973 _BMRB_flat_file_name bmr4973.str _Entry_type original _Submission_date 2001-03-16 _Accession_date 2001-03-16 _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 Maurer Till . . 2 Bomke Joerg . . 3 Frech Matthias . . 4 Rysoik Thomas . . 5 Kalbitzer Hans R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 599 "13C chemical shifts" 436 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-06 update author 'update chemical shifts' 2002-04-04 original author 'original release' stop_ _Original_release_date 2001-03-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the editor: Sequential Assignment and Secondary Structure of Saratin, an Inhibitor of von Willebrand factor-dependent Platelet Adhesion to Collagen ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21544935 _PubMed_ID 11693575 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maurer Till . . 2 Bomke Joerg . . 3 Frech Matthias . . 4 Rysoik Thomas . . 5 Kalbitzer Hans R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 21 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 77 _Page_last 78 _Year 2001 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Neidig, K.P., Geyer, M., Gorler, A., Antz, C., Saffrich, R., Beneicke, W. and Kalbitzer, H.R. (1995) J. Biomol. NMR, 6, 255-270. ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neidig K.P. . . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_saratin _Saveframe_category molecular_system _Mol_system_name Saratin _Abbreviation_common saratin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label saratin $saratin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'inhibitor of von Willebrand factor-dependent platelet adhesion to collagen' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_saratin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common saratin _Abbreviation_common saratin _Molecular_mass 12068 _Mol_thiol_state 'all disulfide bound' _Details 'theoretical pI: 4.09' ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; EEREDCWTFYANRKYTDFDK SFKKSSDLDECKKTCFKTEY CYIVFEDTVNKECYYNVVDG EELDQEKFVVDENFTENYLT DCEGKDAGNAAGTGDESDEV DED ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLU 3 ARG 4 GLU 5 ASP 6 CYS 7 TRP 8 THR 9 PHE 10 TYR 11 ALA 12 ASN 13 ARG 14 LYS 15 TYR 16 THR 17 ASP 18 PHE 19 ASP 20 LYS 21 SER 22 PHE 23 LYS 24 LYS 25 SER 26 SER 27 ASP 28 LEU 29 ASP 30 GLU 31 CYS 32 LYS 33 LYS 34 THR 35 CYS 36 PHE 37 LYS 38 THR 39 GLU 40 TYR 41 CYS 42 TYR 43 ILE 44 VAL 45 PHE 46 GLU 47 ASP 48 THR 49 VAL 50 ASN 51 LYS 52 GLU 53 CYS 54 TYR 55 TYR 56 ASN 57 VAL 58 VAL 59 ASP 60 GLY 61 GLU 62 GLU 63 LEU 64 ASP 65 GLN 66 GLU 67 LYS 68 PHE 69 VAL 70 VAL 71 ASP 72 GLU 73 ASN 74 PHE 75 THR 76 GLU 77 ASN 78 TYR 79 LEU 80 THR 81 ASP 82 CYS 83 GLU 84 GLY 85 LYS 86 ASP 87 ALA 88 GLY 89 ASN 90 ALA 91 ALA 92 GLY 93 THR 94 GLY 95 ASP 96 GLU 97 SER 98 ASP 99 GLU 100 VAL 101 ASP 102 GLU 103 ASP stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2005-12-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $saratin leech 6421 Eukaryota Metazoa Hirudo medicinalis saliva 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 _Details $saratin 'recombinant technology' . Hansenula polymorpha . . 'overexpression was done in the yeast Hansenula polymorpha' 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 $saratin 1.5 mM . H2O 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $saratin 1.5 mM [U-15N] H2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $saratin 1.7 mM '[U-5% 13C; U-15N]' H2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $saratin 1.5 mM . D2O 100 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $saratin 1.5 mM [U-15N] D2O 100 % . stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $saratin 1.7 mM '[U-5% 13C; U-15N]' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task 'data acqusition' 'data processing' stop_ _Details Bruker save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.7.10 loop_ _Task 'automated peak assignment' 'sequential and sequence specific assignment' stop_ _Details . _Citation_label $ref_1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.067 0.05 M pH 6.5 0.1 n/a temperature 298 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' HNCA HNCO CBCA(CO)NH HCCH-TOCSY NOESY TOCSY stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name saratin _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 GLU CA C 55.51 0.05 1 2 1 1 GLU CB C 30.22 0.05 1 3 2 2 GLU H H 8.82 0.02 1 4 2 2 GLU HA H 4.29 0.02 1 5 2 2 GLU HB2 H 2.00 0.02 2 6 2 2 GLU HB3 H 1.97 0.02 2 7 2 2 GLU HG2 H 2.40 0.02 2 8 2 2 GLU HG3 H 2.47 0.02 2 9 2 2 GLU CA C 56.12 0.05 1 10 2 2 GLU CB C 30.33 0.05 1 11 2 2 GLU CG C 36.00 0.05 1 12 2 2 GLU N N 123.31 0.1 1 13 3 3 ARG H H 8.50 0.02 1 14 3 3 ARG HA H 4.41 0.02 1 15 3 3 ARG HB2 H 1.84 0.02 2 16 3 3 ARG HB3 H 1.88 0.02 2 17 3 3 ARG HD2 H 3.13 0.02 2 18 3 3 ARG HD3 H 3.25 0.02 2 19 3 3 ARG HE H 8.87 0.02 1 20 3 3 ARG HG2 H 1.58 0.02 2 21 3 3 ARG HG3 H 1.65 0.02 2 22 3 3 ARG C C 176.36 0.05 1 23 3 3 ARG CA C 55.23 0.05 1 24 3 3 ARG CB C 31.20 0.05 1 25 3 3 ARG CD C 42.48 0.05 1 26 3 3 ARG CG C 26.47 0.05 1 27 3 3 ARG CZ C 160.30 0.05 1 28 3 3 ARG N N 122.99 0.1 1 29 3 3 ARG NE N 85.41 0.1 1 30 4 4 GLU H H 8.68 0.02 1 31 4 4 GLU HA H 4.21 0.02 1 32 4 4 GLU HB2 H 1.71 0.02 2 33 4 4 GLU HB3 H 2.04 0.02 2 34 4 4 GLU HG2 H 2.21 0.02 2 35 4 4 GLU HG3 H 2.20 0.02 2 36 4 4 GLU C C 174.36 0.05 1 37 4 4 GLU CA C 56.46 0.05 1 38 4 4 GLU CB C 31.31 0.05 1 39 4 4 GLU CG C 36.67 0.05 1 40 4 4 GLU N N 121.06 0.1 1 41 5 5 ASP H H 8.73 0.02 1 42 5 5 ASP HA H 4.14 0.02 1 43 5 5 ASP HB2 H 1.65 0.02 2 44 5 5 ASP HB3 H 2.14 0.02 2 45 5 5 ASP C C 174.30 0.05 1 46 5 5 ASP CA C 52.43 0.05 1 47 5 5 ASP CB C 40.05 0.05 1 48 5 5 ASP N N 116.56 0.1 1 49 6 6 CYS H H 7.54 0.02 1 50 6 6 CYS HA H 4.74 0.02 1 51 6 6 CYS HB2 H 2.70 0.02 2 52 6 6 CYS HB3 H 3.34 0.02 2 53 6 6 CYS C C 171.85 0.05 1 54 6 6 CYS CA C 57.56 0.05 1 55 6 6 CYS CB C 46.83 0.05 1 56 6 6 CYS N N 119.45 0.1 1 57 7 7 TRP H H 8.11 0.02 1 58 7 7 TRP HA H 5.19 0.02 1 59 7 7 TRP HB2 H 2.77 0.02 2 60 7 7 TRP HB3 H 3.12 0.02 2 61 7 7 TRP HD1 H 6.96 0.02 1 62 7 7 TRP HE1 H 11.68 0.02 1 63 7 7 TRP HE3 H 7.03 0.02 1 64 7 7 TRP HH2 H 7.55 0.02 1 65 7 7 TRP HZ2 H 6.95 0.02 1 66 7 7 TRP HZ3 H 7.54 0.02 1 67 7 7 TRP C C 176.68 0.05 1 68 7 7 TRP CA C 56.67 0.05 1 69 7 7 TRP CB C 33.39 0.05 1 70 7 7 TRP CD1 C 126.35 0.05 1 71 7 7 TRP CD2 C 127.00 0.05 1 72 7 7 TRP CE2 C 135.01 0.05 1 73 7 7 TRP CE3 C 122.20 0.05 1 74 7 7 TRP N N 118.81 0.1 1 75 7 7 TRP NE1 N 132.96 0.1 1 76 8 8 THR H H 9.42 0.02 1 77 8 8 THR HA H 4.83 0.02 1 78 8 8 THR HB H 4.02 0.02 1 79 8 8 THR HG2 H 1.35 0.02 1 80 8 8 THR C C 174.13 0.05 1 81 8 8 THR CA C 60.77 0.05 1 82 8 8 THR CB C 71.53 0.05 1 83 8 8 THR CG2 C 20.92 0.05 1 84 8 8 THR N N 118.17 0.1 1 85 9 9 PHE H H 8.93 0.02 1 86 9 9 PHE HA H 4.94 0.02 1 87 9 9 PHE HB2 H 2.94 0.02 2 88 9 9 PHE HB3 H 3.33 0.02 2 89 9 9 PHE HD1 H 7.04 0.02 1 90 9 9 PHE HD2 H 7.04 0.02 1 91 9 9 PHE HE1 H 6.92 0.02 1 92 9 9 PHE HE2 H 6.92 0.02 1 93 9 9 PHE HZ H 6.94 0.02 1 94 9 9 PHE C C 174.25 0.05 1 95 9 9 PHE CA C 58.44 0.05 1 96 9 9 PHE CB C 39.40 0.05 1 97 9 9 PHE CD1 C 134.17 0.05 1 98 9 9 PHE CD2 C 134.17 0.05 1 99 9 9 PHE N N 129.09 0.1 1 100 10 10 TYR H H 8.87 0.02 1 101 10 10 TYR HA H 4.50 0.02 1 102 10 10 TYR HB2 H 2.44 0.02 2 103 10 10 TYR HB3 H 2.79 0.02 2 104 10 10 TYR HD1 H 7.01 0.02 1 105 10 10 TYR HD2 H 7.01 0.02 1 106 10 10 TYR HE1 H 6.64 0.02 1 107 10 10 TYR HE2 H 6.64 0.02 1 108 10 10 TYR C C 174.10 0.05 1 109 10 10 TYR CA C 58.72 0.05 1 110 10 10 TYR CB C 41.91 0.05 1 111 10 10 TYR CD1 C 131.65 0.05 1 112 10 10 TYR CD2 C 131.65 0.05 1 113 10 10 TYR CE1 C 116.68 0.05 1 114 10 10 TYR CE2 C 116.68 0.05 1 115 10 10 TYR N N 129.41 0.1 1 116 11 11 ALA H H 6.91 0.02 1 117 11 11 ALA HA H 4.13 0.02 1 118 11 11 ALA HB H 1.18 0.02 1 119 11 11 ALA C C 175.13 0.05 1 120 11 11 ALA CA C 51.68 0.05 1 121 11 11 ALA CB C 22.24 0.05 1 122 11 11 ALA N N 115.60 0.1 1 123 12 12 ASN H H 8.60 0.02 1 124 12 12 ASN HA H 5.86 0.02 1 125 12 12 ASN HB2 H 2.70 0.02 2 126 12 12 ASN HB3 H 3.62 0.02 2 127 12 12 ASN HD21 H 7.51 0.02 2 128 12 12 ASN HD22 H 8.28 0.02 2 129 12 12 ASN C C 174.57 0.05 1 130 12 12 ASN CA C 53.73 0.05 1 131 12 12 ASN CB C 38.96 0.05 1 132 12 12 ASN CG C 179.06 0.05 1 133 12 12 ASN N N 119.13 0.1 1 134 12 12 ASN ND2 N 110.43 0.1 1 135 13 13 ARG H H 7.12 0.02 1 136 13 13 ARG HA H 5.21 0.02 1 137 13 13 ARG HB2 H 1.76 0.02 2 138 13 13 ARG HB3 H 2.70 0.02 2 139 13 13 ARG HD2 H 2.80 0.02 2 140 13 13 ARG HD3 H 3.35 0.02 2 141 13 13 ARG HE H 10.80 0.02 1 142 13 13 ARG HG2 H 1.63 0.02 2 143 13 13 ARG HG3 H 1.82 0.02 2 144 13 13 ARG C C 172.51 0.05 1 145 13 13 ARG CA C 54.82 0.05 1 146 13 13 ARG CB C 36.12 0.05 1 147 13 13 ARG CD C 43.99 0.05 1 148 13 13 ARG CG C 26.47 0.05 1 149 13 13 ARG CZ C 160.55 0.05 1 150 13 13 ARG N N 120.42 0.1 1 151 13 13 ARG NE N 84.56 0.1 1 152 14 14 LYS H H 8.58 0.02 1 153 14 14 LYS HA H 4.15 0.02 1 154 14 14 LYS HB2 H 0.10 0.02 2 155 14 14 LYS HB3 H 0.35 0.02 2 156 14 14 LYS HD2 H 0.88 0.02 2 157 14 14 LYS HD3 H 0.96 0.02 2 158 14 14 LYS HE2 H 2.38 0.02 2 159 14 14 LYS HE3 H 2.44 0.02 2 160 14 14 LYS HG2 H -0.02 0.02 2 161 14 14 LYS HG3 H 0.69 0.02 2 162 14 14 LYS CA C 52.91 0.05 1 163 14 14 LYS CB C 34.81 0.05 1 164 14 14 LYS CD C 29.17 0.05 1 165 14 14 LYS CE C 41.97 0.05 1 166 14 14 LYS CG C 22.66 0.05 1 167 14 14 LYS N N 111.75 0.1 1 168 15 15 TYR H H 4.44 0.02 1 169 15 15 TYR HA H 4.70 0.02 1 170 15 15 TYR HB2 H 0.97 0.02 2 171 15 15 TYR HB3 H 1.36 0.02 2 172 15 15 TYR HD1 H 5.49 0.02 1 173 15 15 TYR HD2 H 5.49 0.02 1 174 15 15 TYR HE1 H 6.84 0.02 1 175 15 15 TYR HE2 H 6.84 0.02 1 176 15 15 TYR C C 176.67 0.05 1 177 15 15 TYR CA C 54.89 0.05 1 178 15 15 TYR CB C 40.93 0.05 1 179 15 15 TYR CD1 C 132.96 0.05 1 180 15 15 TYR CD2 C 132.96 0.05 1 181 15 15 TYR CE1 C 118.07 0.05 1 182 15 15 TYR CE2 C 118.07 0.05 1 183 15 15 TYR N N 118.81 0.1 1 184 16 16 THR H H 7.81 0.02 1 185 16 16 THR HA H 3.35 0.02 1 186 16 16 THR HB H 4.03 0.02 1 187 16 16 THR HG2 H 0.83 0.02 1 188 16 16 THR C C 174.09 0.05 1 189 16 16 THR CA C 63.77 0.05 1 190 16 16 THR CB C 68.03 0.05 1 191 16 16 THR CG2 C 21.90 0.05 1 192 16 16 THR N N 113.35 0.1 1 193 17 17 ASP H H 5.68 0.02 1 194 17 17 ASP HA H 4.99 0.02 1 195 17 17 ASP HB2 H 2.13 0.02 2 196 17 17 ASP HB3 H 2.84 0.02 2 197 17 17 ASP C C 175.83 0.05 1 198 17 17 ASP CA C 51.82 0.05 1 199 17 17 ASP CB C 41.36 0.05 1 200 17 17 ASP CG C 180.38 0.05 1 201 17 17 ASP N N 119.45 0.1 1 202 18 18 PHE H H 8.03 0.02 1 203 18 18 PHE HA H 4.36 0.02 1 204 18 18 PHE HB2 H 2.64 0.02 2 205 18 18 PHE HB3 H 2.87 0.02 2 206 18 18 PHE HD1 H 6.02 0.02 1 207 18 18 PHE HD2 H 6.02 0.02 1 208 18 18 PHE HE1 H 6.01 0.02 1 209 18 18 PHE HE2 H 6.01 0.02 1 210 18 18 PHE HZ H 5.78 0.02 1 211 18 18 PHE C C 178.02 0.05 1 212 18 18 PHE CA C 59.95 0.05 1 213 18 18 PHE CB C 39.29 0.05 1 214 18 18 PHE CD1 C 132.26 0.05 1 215 18 18 PHE CD2 C 132.26 0.05 1 216 18 18 PHE CE1 C 132.26 0.05 1 217 18 18 PHE CE2 C 132.26 0.05 1 218 18 18 PHE N N 120.42 0.1 1 219 19 19 ASP H H 8.35 0.02 1 220 19 19 ASP HA H 4.43 0.02 1 221 19 19 ASP HB2 H 2.72 0.02 2 222 19 19 ASP HB3 H 2.79 0.02 2 223 19 19 ASP C C 178.06 0.05 1 224 19 19 ASP CA C 57.08 0.05 1 225 19 19 ASP CB C 40.82 0.05 1 226 19 19 ASP N N 115.28 0.1 1 227 20 20 LYS H H 7.71 0.02 1 228 20 20 LYS HA H 4.30 0.02 1 229 20 20 LYS HB2 H 1.91 0.02 2 230 20 20 LYS HB3 H 2.06 0.02 2 231 20 20 LYS HD2 H 1.75 0.02 1 232 20 20 LYS HD3 H 1.75 0.02 1 233 20 20 LYS HE2 H 3.04 0.02 1 234 20 20 LYS HE3 H 3.04 0.02 1 235 20 20 LYS HG2 H 1.49 0.02 1 236 20 20 LYS HG3 H 1.49 0.02 1 237 20 20 LYS C C 179.10 0.05 1 238 20 20 LYS CA C 58.58 0.05 1 239 20 20 LYS CB C 33.06 0.05 1 240 20 20 LYS CD C 28.72 0.05 1 241 20 20 LYS CE C 42.06 0.05 1 242 20 20 LYS CG C 24.68 0.05 1 243 20 20 LYS N N 116.56 0.1 1 244 21 21 SER H H 7.53 0.02 1 245 21 21 SER HA H 4.56 0.02 1 246 21 21 SER HB2 H 3.67 0.02 2 247 21 21 SER HB3 H 3.83 0.02 2 248 21 21 SER C C 172.06 0.05 1 249 21 21 SER CA C 59.40 0.05 1 250 21 21 SER CB C 65.41 0.05 1 251 21 21 SER N N 111.42 0.1 1 252 22 22 PHE H H 8.32 0.02 1 253 22 22 PHE HA H 5.29 0.02 1 254 22 22 PHE HB2 H 3.04 0.02 2 255 22 22 PHE HB3 H 3.57 0.02 2 256 22 22 PHE HD1 H 7.19 0.02 1 257 22 22 PHE HD2 H 7.19 0.02 1 258 22 22 PHE HE1 H 6.67 0.02 1 259 22 22 PHE HE2 H 6.67 0.02 1 260 22 22 PHE HZ H 6.88 0.02 1 261 22 22 PHE C C 175.38 0.05 1 262 22 22 PHE CA C 55.85 0.05 1 263 22 22 PHE CB C 41.15 0.05 1 264 22 22 PHE CD1 C 130.63 0.05 1 265 22 22 PHE CD2 C 130.63 0.05 1 266 22 22 PHE CE1 C 130.37 0.05 1 267 22 22 PHE CE2 C 130.37 0.05 1 268 22 22 PHE N N 117.53 0.1 1 269 23 23 LYS H H 8.28 0.02 1 270 23 23 LYS HA H 4.51 0.02 1 271 23 23 LYS HB2 H 0.85 0.02 2 272 23 23 LYS HB3 H 1.61 0.02 2 273 23 23 LYS HD2 H 1.77 0.02 1 274 23 23 LYS HD3 H 1.77 0.02 1 275 23 23 LYS HE2 H 3.04 0.02 2 276 23 23 LYS HE3 H 2.97 0.02 2 277 23 23 LYS HG2 H 1.38 0.02 1 278 23 23 LYS HG3 H 1.38 0.02 1 279 23 23 LYS C C 173.84 0.05 1 280 23 23 LYS CA C 55.03 0.05 1 281 23 23 LYS CB C 35.24 0.05 1 282 23 23 LYS CD C 29.10 0.05 1 283 23 23 LYS CE C 42.20 0.05 1 284 23 23 LYS CG C 26.03 0.05 1 285 23 23 LYS N N 120.42 0.1 1 286 24 24 LYS H H 7.95 0.02 1 287 24 24 LYS HA H 5.34 0.02 1 288 24 24 LYS HB2 H 1.37 0.02 2 289 24 24 LYS HB3 H 1.58 0.02 2 290 24 24 LYS HD2 H 1.43 0.02 2 291 24 24 LYS HD3 H 1.44 0.02 2 292 24 24 LYS HE2 H 2.63 0.02 2 293 24 24 LYS HE3 H 2.82 0.02 2 294 24 24 LYS HG2 H 0.68 0.02 2 295 24 24 LYS HG3 H 1.05 0.02 2 296 24 24 LYS C C 177.33 0.05 1 297 24 24 LYS CA C 54.14 0.05 1 298 24 24 LYS CB C 36.77 0.05 1 299 24 24 LYS CD C 29.39 0.05 1 300 24 24 LYS CE C 42.01 0.05 1 301 24 24 LYS CG C 23.88 0.05 1 302 24 24 LYS N N 118.49 0.1 1 303 25 25 SER H H 8.79 0.02 1 304 25 25 SER HA H 4.66 0.02 1 305 25 25 SER HB2 H 3.86 0.02 2 306 25 25 SER HB3 H 3.94 0.02 2 307 25 25 SER C C 173.61 0.05 1 308 25 25 SER CA C 56.67 0.05 1 309 25 25 SER CB C 64.42 0.05 1 310 25 25 SER N N 118.17 0.1 1 311 26 26 SER H H 8.23 0.02 1 312 26 26 SER HA H 4.84 0.02 1 313 26 26 SER HB2 H 4.03 0.02 1 314 26 26 SER HB3 H 4.03 0.02 1 315 26 26 SER C C 173.01 0.05 1 316 26 26 SER CA C 58.31 0.05 1 317 26 26 SER CB C 63.99 0.05 1 318 26 26 SER N N 115.28 0.1 1 319 27 27 ASP H H 7.80 0.02 1 320 27 27 ASP HA H 4.75 0.02 1 321 27 27 ASP HB2 H 2.47 0.02 2 322 27 27 ASP HB3 H 2.68 0.02 2 323 27 27 ASP C C 175.52 0.05 1 324 27 27 ASP CA C 53.18 0.05 1 325 27 27 ASP CB C 43.77 0.05 1 326 27 27 ASP CG C 180.24 0.05 1 327 27 27 ASP N N 120.74 0.1 1 328 28 28 LEU H H 8.64 0.02 1 329 28 28 LEU HA H 4.35 0.02 1 330 28 28 LEU HB2 H 1.35 0.02 2 331 28 28 LEU HB3 H 1.61 0.02 2 332 28 28 LEU HD1 H 0.68 0.02 2 333 28 28 LEU HD2 H 0.66 0.02 2 334 28 28 LEU HG H 1.22 0.02 1 335 28 28 LEU C C 178.39 0.05 1 336 28 28 LEU CA C 57.76 0.05 1 337 28 28 LEU CB C 41.47 0.05 1 338 28 28 LEU CD1 C 24.20 0.05 2 339 28 28 LEU CD2 C 23.60 0.05 2 340 28 28 LEU CG C 26.55 0.05 1 341 28 28 LEU N N 128.45 0.1 1 342 29 29 ASP H H 8.09 0.02 1 343 29 29 ASP HA H 4.36 0.02 1 344 29 29 ASP HB2 H 2.56 0.02 2 345 29 29 ASP HB3 H 2.66 0.02 2 346 29 29 ASP C C 178.49 0.05 1 347 29 29 ASP CA C 57.62 0.05 1 348 29 29 ASP CB C 40.93 0.05 1 349 29 29 ASP CG C 180.60 0.05 1 350 29 29 ASP N N 116.88 0.1 1 351 30 30 GLU H H 7.82 0.02 1 352 30 30 GLU HA H 4.02 0.02 1 353 30 30 GLU HB2 H 2.13 0.02 2 354 30 30 GLU HB3 H 2.38 0.02 2 355 30 30 GLU HG2 H 2.27 0.02 1 356 30 30 GLU HG3 H 2.27 0.02 1 357 30 30 GLU C C 177.98 0.05 1 358 30 30 GLU CA C 59.13 0.05 1 359 30 30 GLU CB C 28.90 0.05 1 360 30 30 GLU CG C 36.25 0.05 1 361 30 30 GLU N N 119.78 0.1 1 362 31 31 CYS H H 8.28 0.02 1 363 31 31 CYS HA H 3.53 0.02 1 364 31 31 CYS HB2 H 3.13 0.02 2 365 31 31 CYS HB3 H 3.40 0.02 2 366 31 31 CYS C C 175.69 0.05 1 367 31 31 CYS CA C 61.72 0.05 1 368 31 31 CYS CB C 45.63 0.05 1 369 31 31 CYS N N 117.21 0.1 1 370 32 32 LYS H H 7.90 0.02 1 371 32 32 LYS HA H 3.37 0.02 1 372 32 32 LYS HB2 H 1.56 0.02 2 373 32 32 LYS HB3 H 1.77 0.02 2 374 32 32 LYS HD2 H 0.63 0.02 2 375 32 32 LYS HD3 H 1.10 0.02 2 376 32 32 LYS HE2 H 1.84 0.02 2 377 32 32 LYS HE3 H 1.90 0.02 2 378 32 32 LYS HG2 H -0.98 0.02 2 379 32 32 LYS HG3 H 0.87 0.02 2 380 32 32 LYS C C 180.72 0.05 1 381 32 32 LYS CA C 60.42 0.05 1 382 32 32 LYS CB C 32.95 0.05 1 383 32 32 LYS CD C 29.84 0.05 1 384 32 32 LYS CE C 41.52 0.05 1 385 32 32 LYS CG C 25.35 0.05 1 386 32 32 LYS N N 118.17 0.1 1 387 33 33 LYS H H 8.29 0.02 1 388 33 33 LYS HA H 3.88 0.02 1 389 33 33 LYS HB2 H 1.82 0.02 1 390 33 33 LYS HB3 H 1.82 0.02 1 391 33 33 LYS HD2 H 1.59 0.02 1 392 33 33 LYS HD3 H 1.59 0.02 1 393 33 33 LYS HE2 H 2.86 0.02 1 394 33 33 LYS HE3 H 2.86 0.02 1 395 33 33 LYS HG2 H 1.38 0.02 2 396 33 33 LYS HG3 H 1.59 0.02 2 397 33 33 LYS C C 180.42 0.05 1 398 33 33 LYS CA C 59.74 0.05 1 399 33 33 LYS CB C 32.51 0.05 1 400 33 33 LYS CD C 29.17 0.05 1 401 33 33 LYS CE C 42.05 0.05 1 402 33 33 LYS CG C 25.65 0.05 1 403 33 33 LYS N N 117.21 0.1 1 404 34 34 THR H H 8.29 0.02 1 405 34 34 THR HA H 3.79 0.02 1 406 34 34 THR HB H 3.46 0.02 1 407 34 34 THR HG2 H 1.00 0.02 1 408 34 34 THR C C 178.27 0.05 1 409 34 34 THR CA C 66.50 0.05 1 410 34 34 THR CB C 67.81 0.05 1 411 34 34 THR CG2 C 21.31 0.05 1 412 34 34 THR N N 114.96 0.1 1 413 35 35 CYS H H 8.39 0.02 1 414 35 35 CYS HA H 4.15 0.02 1 415 35 35 CYS HB2 H 3.12 0.02 2 416 35 35 CYS HB3 H 3.15 0.02 2 417 35 35 CYS C C 176.66 0.05 1 418 35 35 CYS CA C 58.44 0.05 1 419 35 35 CYS CB C 39.62 0.05 1 420 35 35 CYS N N 124.27 0.1 1 421 36 36 PHE H H 8.07 0.02 1 422 36 36 PHE HA H 4.32 0.02 1 423 36 36 PHE HB2 H 3.19 0.02 2 424 36 36 PHE HB3 H 3.28 0.02 2 425 36 36 PHE HD1 H 7.22 0.02 1 426 36 36 PHE HD2 H 7.22 0.02 1 427 36 36 PHE HE1 H 7.33 0.02 1 428 36 36 PHE HE2 H 7.33 0.02 1 429 36 36 PHE HZ H 7.20 0.02 1 430 36 36 PHE C C 175.62 0.05 1 431 36 36 PHE CA C 60.49 0.05 1 432 36 36 PHE CB C 39.62 0.05 1 433 36 36 PHE CD1 C 131.34 0.05 1 434 36 36 PHE CD2 C 131.34 0.05 1 435 36 36 PHE CE1 C 131.48 0.05 1 436 36 36 PHE CE2 C 131.48 0.05 1 437 36 36 PHE N N 116.24 0.1 1 438 37 37 LYS H H 7.06 0.02 1 439 37 37 LYS HA H 4.37 0.02 1 440 37 37 LYS HB2 H 1.86 0.02 2 441 37 37 LYS HB3 H 2.08 0.02 2 442 37 37 LYS HD2 H 1.72 0.02 1 443 37 37 LYS HD3 H 1.72 0.02 1 444 37 37 LYS HE2 H 3.01 0.02 1 445 37 37 LYS HE3 H 3.01 0.02 1 446 37 37 LYS HG2 H 1.64 0.02 1 447 37 37 LYS HG3 H 1.64 0.02 1 448 37 37 LYS C C 176.02 0.05 1 449 37 37 LYS CA C 54.96 0.05 1 450 37 37 LYS CB C 32.95 0.05 1 451 37 37 LYS CD C 28.81 0.05 1 452 37 37 LYS CE C 41.94 0.05 1 453 37 37 LYS CG C 24.40 0.05 1 454 37 37 LYS N N 113.03 0.1 1 455 38 38 THR H H 7.89 0.02 1 456 38 38 THR HA H 4.31 0.02 1 457 38 38 THR HB H 4.27 0.02 1 458 38 38 THR HG2 H 1.22 0.02 1 459 38 38 THR C C 173.69 0.05 1 460 38 38 THR CA C 62.95 0.05 1 461 38 38 THR CB C 70.32 0.05 1 462 38 38 THR CG2 C 21.24 0.05 1 463 38 38 THR N N 120.10 0.1 1 464 39 39 GLU H H 8.79 0.02 1 465 39 39 GLU HA H 3.68 0.02 1 466 39 39 GLU HB2 H 1.47 0.02 2 467 39 39 GLU HB3 H 1.71 0.02 2 468 39 39 GLU HG2 H 1.35 0.02 2 469 39 39 GLU HG3 H 1.71 0.02 2 470 39 39 GLU C C 176.45 0.05 1 471 39 39 GLU CA C 58.58 0.05 1 472 39 39 GLU CB C 29.01 0.05 1 473 39 39 GLU CG C 35.00 0.05 1 474 39 39 GLU N N 131.02 0.1 1 475 40 40 TYR H H 8.29 0.02 1 476 40 40 TYR HA H 4.21 0.02 1 477 40 40 TYR HB2 H 3.00 0.02 2 478 40 40 TYR HB3 H 3.14 0.02 2 479 40 40 TYR HD1 H 7.11 0.02 1 480 40 40 TYR HD2 H 7.11 0.02 1 481 40 40 TYR HE1 H 6.83 0.02 1 482 40 40 TYR HE2 H 6.83 0.02 1 483 40 40 TYR C C 176.52 0.05 1 484 40 40 TYR CA C 60.36 0.05 1 485 40 40 TYR CB C 37.43 0.05 1 486 40 40 TYR CD1 C 131.65 0.05 1 487 40 40 TYR CD2 C 131.65 0.05 1 488 40 40 TYR CE1 C 118.31 0.05 1 489 40 40 TYR CE2 C 118.31 0.05 1 490 40 40 TYR N N 114.32 0.1 1 491 41 41 CYS H H 8.04 0.02 1 492 41 41 CYS HA H 4.33 0.02 1 493 41 41 CYS HB2 H 3.49 0.02 2 494 41 41 CYS HB3 H 4.17 0.02 2 495 41 41 CYS C C 175.10 0.05 1 496 41 41 CYS CA C 59.26 0.05 1 497 41 41 CYS CB C 43.77 0.05 1 498 41 41 CYS N N 121.38 0.1 1 499 42 42 TYR H H 9.88 0.02 1 500 42 42 TYR HA H 4.92 0.02 1 501 42 42 TYR HB2 H 3.14 0.02 2 502 42 42 TYR HB3 H 3.46 0.02 2 503 42 42 TYR HD1 H 7.40 0.02 1 504 42 42 TYR HD2 H 7.40 0.02 1 505 42 42 TYR HE1 H 6.67 0.02 1 506 42 42 TYR HE2 H 6.67 0.02 1 507 42 42 TYR C C 171.11 0.05 1 508 42 42 TYR CA C 58.79 0.05 1 509 42 42 TYR CB C 38.96 0.05 1 510 42 42 TYR N N 125.88 0.1 1 511 43 43 ILE H H 8.15 0.02 1 512 43 43 ILE HA H 5.02 0.02 1 513 43 43 ILE HB H 1.48 0.02 1 514 43 43 ILE HD1 H 0.74 0.02 1 515 43 43 ILE HG12 H 0.23 0.02 2 516 43 43 ILE HG13 H 0.31 0.02 2 517 43 43 ILE HG2 H 0.44 0.02 1 518 43 43 ILE C C 175.27 0.05 1 519 43 43 ILE CA C 60.56 0.05 1 520 43 43 ILE CB C 41.91 0.05 1 521 43 43 ILE CD1 C 14.35 0.05 1 522 43 43 ILE CG1 C 25.70 0.05 1 523 43 43 ILE CG2 C 17.72 0.05 1 524 43 43 ILE N N 121.38 0.1 1 525 44 44 VAL H H 8.80 0.02 1 526 44 44 VAL HA H 5.39 0.02 1 527 44 44 VAL HB H 1.38 0.02 1 528 44 44 VAL HG1 H 0.63 0.02 2 529 44 44 VAL HG2 H 0.63 0.02 2 530 44 44 VAL C C 177.52 0.05 1 531 44 44 VAL CA C 60.08 0.05 1 532 44 44 VAL CB C 35.68 0.05 1 533 44 44 VAL CG1 C 23.78 0.05 2 534 44 44 VAL CG2 C 21.98 0.05 2 535 44 44 VAL N N 121.06 0.1 1 536 45 45 PHE H H 10.04 0.02 1 537 45 45 PHE HA H 6.27 0.02 1 538 45 45 PHE HB2 H 3.13 0.02 2 539 45 45 PHE HB3 H 3.51 0.02 2 540 45 45 PHE HD1 H 7.67 0.02 1 541 45 45 PHE HD2 H 7.67 0.02 1 542 45 45 PHE HE1 H 7.19 0.02 1 543 45 45 PHE HE2 H 7.19 0.02 1 544 45 45 PHE HZ H 7.32 0.02 1 545 45 45 PHE C C 176.34 0.05 1 546 45 45 PHE CA C 55.98 0.05 1 547 45 45 PHE CB C 43.77 0.05 1 548 45 45 PHE CE1 C 130.66 0.05 1 549 45 45 PHE CE2 C 130.66 0.05 1 550 45 45 PHE N N 127.48 0.1 1 551 46 46 GLU H H 9.45 0.02 1 552 46 46 GLU HA H 4.76 0.02 1 553 46 46 GLU HB2 H 1.58 0.02 2 554 46 46 GLU HB3 H 2.42 0.02 2 555 46 46 GLU HG2 H 1.79 0.02 2 556 46 46 GLU HG3 H 1.99 0.02 2 557 46 46 GLU C C 174.47 0.05 1 558 46 46 GLU CA C 54.96 0.05 1 559 46 46 GLU CB C 32.51 0.05 1 560 46 46 GLU CG C 36.50 0.05 1 561 46 46 GLU N N 122.02 0.1 1 562 47 47 ASP H H 8.82 0.02 1 563 47 47 ASP HA H 3.60 0.02 1 564 47 47 ASP HB2 H 2.25 0.02 2 565 47 47 ASP HB3 H 2.82 0.02 2 566 47 47 ASP C C 178.08 0.05 1 567 47 47 ASP CA C 51.89 0.05 1 568 47 47 ASP CB C 41.15 0.05 1 569 47 47 ASP CG C 180.06 0.05 1 570 47 47 ASP N N 124.91 0.1 1 571 48 48 THR H H 8.38 0.02 1 572 48 48 THR HA H 4.00 0.02 1 573 48 48 THR HB H 4.29 0.02 1 574 48 48 THR HG2 H 1.20 0.02 1 575 48 48 THR C C 175.70 0.05 1 576 48 48 THR CA C 63.98 0.05 1 577 48 48 THR CB C 68.90 0.05 1 578 48 48 THR CG2 C 20.95 0.05 1 579 48 48 THR N N 115.28 0.1 1 580 49 49 VAL H H 7.97 0.02 1 581 49 49 VAL HA H 3.88 0.02 1 582 49 49 VAL HB H 1.96 0.02 1 583 49 49 VAL HG1 H 0.94 0.02 2 584 49 49 VAL HG2 H 0.87 0.02 2 585 49 49 VAL C C 177.44 0.05 1 586 49 49 VAL CA C 64.73 0.05 1 587 49 49 VAL CB C 32.40 0.05 1 588 49 49 VAL CG1 C 21.76 0.05 2 589 49 49 VAL CG2 C 20.41 0.05 2 590 49 49 VAL N N 122.02 0.1 1 591 50 50 ASN H H 7.63 0.02 1 592 50 50 ASN HA H 4.52 0.02 1 593 50 50 ASN HB2 H 2.25 0.02 2 594 50 50 ASN HB3 H 2.63 0.02 2 595 50 50 ASN HD21 H 7.00 0.02 2 596 50 50 ASN HD22 H 8.99 0.02 2 597 50 50 ASN C C 174.26 0.05 1 598 50 50 ASN CA C 53.39 0.05 1 599 50 50 ASN CB C 38.96 0.05 1 600 50 50 ASN CG C 177.04 0.05 1 601 50 50 ASN N N 115.60 0.1 1 602 50 50 ASN ND2 N 118.25 0.1 1 603 51 51 LYS H H 7.83 0.02 1 604 51 51 LYS HA H 3.88 0.02 1 605 51 51 LYS HB2 H 1.85 0.02 2 606 51 51 LYS HB3 H 2.06 0.02 2 607 51 51 LYS HD2 H 1.59 0.02 2 608 51 51 LYS HD3 H 1.55 0.02 2 609 51 51 LYS HE2 H 3.00 0.02 1 610 51 51 LYS HE3 H 3.00 0.02 1 611 51 51 LYS HG2 H 1.19 0.02 2 612 51 51 LYS HG3 H 1.31 0.02 2 613 51 51 LYS C C 175.11 0.05 1 614 51 51 LYS CA C 56.46 0.05 1 615 51 51 LYS CB C 27.92 0.05 1 616 51 51 LYS CD C 28.50 0.05 1 617 51 51 LYS CE C 42.19 0.05 1 618 51 51 LYS CG C 24.00 0.05 1 619 51 51 LYS N N 116.56 0.1 1 620 52 52 GLU H H 7.17 0.02 1 621 52 52 GLU HA H 4.74 0.02 1 622 52 52 GLU HB2 H 1.70 0.02 2 623 52 52 GLU HB3 H 1.74 0.02 2 624 52 52 GLU HG2 H 2.04 0.02 2 625 52 52 GLU HG3 H 2.21 0.02 2 626 52 52 GLU C C 174.13 0.05 1 627 52 52 GLU CA C 54.00 0.05 1 628 52 52 GLU CB C 33.82 0.05 1 629 52 52 GLU CG C 36.48 0.05 1 630 52 52 GLU N N 114.64 0.1 1 631 53 53 CYS H H 8.87 0.02 1 632 53 53 CYS HA H 5.78 0.02 1 633 53 53 CYS HB2 H 2.89 0.02 2 634 53 53 CYS HB3 H 3.18 0.02 2 635 53 53 CYS C C 170.74 0.05 1 636 53 53 CYS CA C 52.50 0.05 1 637 53 53 CYS CB C 46.72 0.05 1 638 53 53 CYS N N 116.88 0.1 1 639 54 54 TYR H H 9.23 0.02 1 640 54 54 TYR HA H 5.76 0.02 1 641 54 54 TYR HB2 H 2.24 0.02 2 642 54 54 TYR HB3 H 2.52 0.02 2 643 54 54 TYR HD1 H 6.34 0.02 1 644 54 54 TYR HD2 H 6.34 0.02 1 645 54 54 TYR HE1 H 6.48 0.02 1 646 54 54 TYR HE2 H 6.48 0.02 1 647 54 54 TYR C C 175.59 0.05 1 648 54 54 TYR CA C 55.71 0.05 1 649 54 54 TYR CB C 43.66 0.05 1 650 54 54 TYR CD1 C 132.61 0.05 1 651 54 54 TYR CD2 C 132.61 0.05 1 652 54 54 TYR N N 117.53 0.1 1 653 55 55 TYR H H 8.98 0.02 1 654 55 55 TYR HA H 6.56 0.02 1 655 55 55 TYR HB2 H 2.81 0.02 2 656 55 55 TYR HB3 H 3.70 0.02 2 657 55 55 TYR HD1 H 6.93 0.02 1 658 55 55 TYR HD2 H 6.93 0.02 1 659 55 55 TYR HE1 H 6.39 0.02 1 660 55 55 TYR HE2 H 6.39 0.02 1 661 55 55 TYR C C 174.83 0.05 1 662 55 55 TYR CA C 54.35 0.05 1 663 55 55 TYR CB C 40.60 0.05 1 664 55 55 TYR CE1 C 116.28 0.05 1 665 55 55 TYR CE2 C 116.28 0.05 1 666 55 55 TYR N N 119.45 0.1 1 667 56 56 ASN H H 8.58 0.02 1 668 56 56 ASN HA H 3.83 0.02 1 669 56 56 ASN HB2 H 1.85 0.02 2 670 56 56 ASN HB3 H 2.08 0.02 2 671 56 56 ASN HD21 H 7.04 0.02 2 672 56 56 ASN HD22 H 8.05 0.02 2 673 56 56 ASN C C 173.69 0.05 1 674 56 56 ASN CA C 56.12 0.05 1 675 56 56 ASN CB C 39.07 0.05 1 676 56 56 ASN N N 121.38 0.1 1 677 56 56 ASN ND2 N 115.12 0.1 1 678 57 57 VAL H H 7.74 0.02 1 679 57 57 VAL HA H 4.78 0.02 1 680 57 57 VAL HB H 2.57 0.02 1 681 57 57 VAL HG1 H 0.85 0.02 2 682 57 57 VAL HG2 H 0.51 0.02 2 683 57 57 VAL C C 175.79 0.05 1 684 57 57 VAL CA C 59.74 0.05 1 685 57 57 VAL CB C 31.96 0.05 1 686 57 57 VAL CG1 C 22.54 0.05 2 687 57 57 VAL CG2 C 17.55 0.05 2 688 57 57 VAL N N 106.29 0.1 1 689 58 58 VAL H H 6.84 0.02 1 690 58 58 VAL HA H 4.42 0.02 1 691 58 58 VAL HB H 2.05 0.02 1 692 58 58 VAL HG1 H 0.90 0.02 2 693 58 58 VAL HG2 H 0.74 0.02 2 694 58 58 VAL C C 173.49 0.05 1 695 58 58 VAL CA C 57.56 0.05 1 696 58 58 VAL CB C 34.37 0.05 1 697 58 58 VAL CG1 C 21.20 0.05 2 698 58 58 VAL CG2 C 17.49 0.05 2 699 58 58 VAL N N 113.03 0.1 1 700 59 59 ASP H H 7.76 0.02 1 701 59 59 ASP HA H 4.11 0.02 1 702 59 59 ASP HB2 H 1.84 0.02 2 703 59 59 ASP HB3 H 2.28 0.02 2 704 59 59 ASP C C 178.05 0.05 1 705 59 59 ASP CA C 54.28 0.05 1 706 59 59 ASP CB C 42.02 0.05 1 707 59 59 ASP CG C 179.43 0.05 1 708 59 59 ASP N N 120.74 0.1 1 709 60 60 GLY H H 9.30 0.02 1 710 60 60 GLY HA2 H 4.31 0.02 2 711 60 60 GLY HA3 H 3.82 0.02 2 712 60 60 GLY C C 177.02 0.05 1 713 60 60 GLY CA C 47.65 0.05 1 714 60 60 GLY N N 113.35 0.1 1 715 61 61 GLU H H 8.74 0.02 1 716 61 61 GLU HA H 4.17 0.02 1 717 61 61 GLU HB2 H 1.92 0.02 2 718 61 61 GLU HB3 H 2.04 0.02 2 719 61 61 GLU HG2 H 2.23 0.02 2 720 61 61 GLU HG3 H 2.38 0.02 2 721 61 61 GLU C C 178.10 0.05 1 722 61 61 GLU CA C 58.03 0.05 1 723 61 61 GLU CB C 29.23 0.05 1 724 61 61 GLU CG C 36.28 0.05 1 725 61 61 GLU N N 119.78 0.1 1 726 62 62 GLU H H 8.30 0.02 1 727 62 62 GLU HA H 4.28 0.02 1 728 62 62 GLU HB2 H 1.97 0.02 2 729 62 62 GLU HB3 H 2.20 0.02 2 730 62 62 GLU HG2 H 2.26 0.02 2 731 62 62 GLU HG3 H 2.26 0.02 2 732 62 62 GLU C C 177.77 0.05 1 733 62 62 GLU CA C 56.33 0.05 1 734 62 62 GLU CB C 29.67 0.05 1 735 62 62 GLU CG C 36.58 0.05 1 736 62 62 GLU N N 115.92 0.1 1 737 63 63 LEU H H 7.42 0.02 1 738 63 63 LEU HA H 4.37 0.02 1 739 63 63 LEU HB2 H 1.31 0.02 2 740 63 63 LEU HB3 H 2.18 0.02 2 741 63 63 LEU HD1 H 0.87 0.02 1 742 63 63 LEU HD2 H 0.44 0.02 1 743 63 63 LEU HG H 1.74 0.02 1 744 63 63 LEU C C 176.00 0.05 1 745 63 63 LEU CA C 54.41 0.05 1 746 63 63 LEU CB C 41.04 0.05 1 747 63 63 LEU CD1 C 26.03 0.05 1 748 63 63 LEU CD2 C 22.43 0.05 1 749 63 63 LEU CG C 26.47 0.05 1 750 63 63 LEU N N 119.45 0.1 1 751 64 64 ASP H H 8.42 0.02 1 752 64 64 ASP HA H 4.87 0.02 1 753 64 64 ASP HB2 H 2.62 0.02 2 754 64 64 ASP HB3 H 2.80 0.02 2 755 64 64 ASP C C 178.51 0.05 1 756 64 64 ASP CA C 52.91 0.05 1 757 64 64 ASP CB C 41.91 0.05 1 758 64 64 ASP N N 122.99 0.1 1 759 65 65 GLN H H 9.34 0.02 1 760 65 65 GLN HA H 4.29 0.02 1 761 65 65 GLN HB2 H 2.12 0.02 2 762 65 65 GLN HB3 H 2.25 0.02 2 763 65 65 GLN HE21 H 6.74 0.02 2 764 65 65 GLN HE22 H 7.84 0.02 2 765 65 65 GLN HG2 H 2.57 0.02 2 766 65 65 GLN HG3 H 2.53 0.02 2 767 65 65 GLN C C 178.67 0.05 1 768 65 65 GLN CA C 58.79 0.05 1 769 65 65 GLN CB C 28.47 0.05 1 770 65 65 GLN CD C 179.90 0.05 1 771 65 65 GLN CG C 33.66 0.05 1 772 65 65 GLN N N 125.88 0.1 1 773 65 65 GLN NE2 N 113.87 0.1 1 774 66 66 GLU H H 8.87 0.02 1 775 66 66 GLU HA H 4.30 0.02 1 776 66 66 GLU HB2 H 2.02 0.02 2 777 66 66 GLU HB3 H 2.14 0.02 2 778 66 66 GLU HG2 H 2.25 0.02 2 779 66 66 GLU HG3 H 2.37 0.02 2 780 66 66 GLU C C 177.67 0.05 1 781 66 66 GLU CA C 57.42 0.05 1 782 66 66 GLU CB C 29.12 0.05 1 783 66 66 GLU CG C 36.35 0.05 1 784 66 66 GLU N N 116.24 0.1 1 785 67 67 LYS H H 7.90 0.02 1 786 67 67 LYS HA H 3.93 0.02 1 787 67 67 LYS HB2 H 1.14 0.02 2 788 67 67 LYS HB3 H 1.47 0.02 2 789 67 67 LYS HD2 H 1.19 0.02 2 790 67 67 LYS HD3 H 1.45 0.02 2 791 67 67 LYS HE2 H 2.85 0.02 2 792 67 67 LYS HE3 H 2.90 0.02 2 793 67 67 LYS HG2 H 0.89 0.02 2 794 67 67 LYS HG3 H 1.22 0.02 2 795 67 67 LYS C C 174.41 0.05 1 796 67 67 LYS CA C 56.53 0.05 1 797 67 67 LYS CB C 31.96 0.05 1 798 67 67 LYS CD C 29.15 0.05 1 799 67 67 LYS CE C 42.12 0.05 1 800 67 67 LYS CG C 26.54 0.05 1 801 67 67 LYS N N 117.53 0.1 1 802 68 68 PHE H H 7.05 0.02 1 803 68 68 PHE HA H 5.14 0.02 1 804 68 68 PHE HB2 H 2.51 0.02 2 805 68 68 PHE HB3 H 3.32 0.02 2 806 68 68 PHE HD1 H 7.57 0.02 1 807 68 68 PHE HD2 H 7.57 0.02 1 808 68 68 PHE HE1 H 7.33 0.02 1 809 68 68 PHE HE2 H 7.33 0.02 1 810 68 68 PHE HZ H 7.19 0.02 1 811 68 68 PHE C C 175.84 0.05 1 812 68 68 PHE CA C 57.21 0.05 1 813 68 68 PHE CB C 39.29 0.05 1 814 68 68 PHE CE1 C 131.44 0.05 1 815 68 68 PHE CE2 C 131.44 0.05 1 816 68 68 PHE N N 118.49 0.1 1 817 69 69 VAL H H 8.54 0.02 1 818 69 69 VAL HA H 4.64 0.02 1 819 69 69 VAL HB H 1.85 0.02 1 820 69 69 VAL HG1 H 0.68 0.02 2 821 69 69 VAL HG2 H 0.48 0.02 2 822 69 69 VAL C C 174.86 0.05 1 823 69 69 VAL CA C 58.72 0.05 1 824 69 69 VAL CB C 35.46 0.05 1 825 69 69 VAL CG1 C 20.64 0.05 2 826 69 69 VAL CG2 C 19.65 0.05 2 827 69 69 VAL N N 118.49 0.1 1 828 70 70 VAL H H 8.43 0.02 1 829 70 70 VAL HA H 4.14 0.02 1 830 70 70 VAL HB H 1.99 0.02 1 831 70 70 VAL HG1 H 1.11 0.02 2 832 70 70 VAL HG2 H 1.05 0.02 2 833 70 70 VAL C C 176.63 0.05 1 834 70 70 VAL CA C 64.04 0.05 1 835 70 70 VAL CB C 31.96 0.05 1 836 70 70 VAL CG1 C 20.77 0.05 2 837 70 70 VAL CG2 C 20.35 0.05 2 838 70 70 VAL N N 122.99 0.1 1 839 71 71 ASP H H 7.97 0.02 1 840 71 71 ASP HA H 4.50 0.02 1 841 71 71 ASP HB2 H 2.37 0.02 2 842 71 71 ASP HB3 H 2.60 0.02 2 843 71 71 ASP C C 176.06 0.05 1 844 71 71 ASP CA C 55.10 0.05 1 845 71 71 ASP CB C 43.88 0.05 1 846 71 71 ASP CG C 179.56 0.05 1 847 71 71 ASP N N 125.24 0.1 1 848 72 72 GLU H H 9.08 0.02 1 849 72 72 GLU HA H 4.14 0.02 1 850 72 72 GLU HB2 H 2.04 0.02 2 851 72 72 GLU HB3 H 2.15 0.02 2 852 72 72 GLU HG2 H 2.27 0.02 2 853 72 72 GLU HG3 H 2.34 0.02 2 854 72 72 GLU C C 176.60 0.05 1 855 72 72 GLU CA C 58.79 0.05 1 856 72 72 GLU CB C 29.45 0.05 1 857 72 72 GLU CG C 35.45 0.05 1 858 72 72 GLU N N 123.95 0.1 1 859 73 73 ASN H H 9.24 0.02 1 860 73 73 ASN HA H 4.72 0.02 1 861 73 73 ASN HB2 H 2.88 0.02 2 862 73 73 ASN HB3 H 3.02 0.02 2 863 73 73 ASN HD21 H 7.04 0.02 2 864 73 73 ASN HD22 H 8.06 0.02 2 865 73 73 ASN C C 174.56 0.05 1 866 73 73 ASN CA C 53.73 0.05 1 867 73 73 ASN CB C 39.29 0.05 1 868 73 73 ASN CG C 177.27 0.05 1 869 73 73 ASN N N 115.92 0.1 1 870 73 73 ASN ND2 N 115.12 0.1 1 871 74 74 PHE H H 8.32 0.02 1 872 74 74 PHE HA H 6.21 0.02 1 873 74 74 PHE HB2 H 2.95 0.02 2 874 74 74 PHE HB3 H 3.45 0.02 2 875 74 74 PHE HD1 H 7.20 0.02 1 876 74 74 PHE HD2 H 7.20 0.02 1 877 74 74 PHE HE1 H 7.29 0.02 1 878 74 74 PHE HE2 H 7.29 0.02 1 879 74 74 PHE HZ H 7.43 0.02 1 880 74 74 PHE C C 177.32 0.05 1 881 74 74 PHE CA C 55.98 0.05 1 882 74 74 PHE CB C 45.41 0.05 1 883 74 74 PHE CD1 C 131.74 0.05 1 884 74 74 PHE CD2 C 131.74 0.05 1 885 74 74 PHE CE1 C 131.74 0.05 1 886 74 74 PHE CE2 C 131.74 0.05 1 887 74 74 PHE N N 122.67 0.1 1 888 75 75 THR H H 9.35 0.02 1 889 75 75 THR HA H 5.13 0.02 1 890 75 75 THR HB H 4.17 0.02 1 891 75 75 THR HG1 H 6.11 0.02 1 892 75 75 THR HG2 H 1.32 0.02 1 893 75 75 THR C C 171.87 0.05 1 894 75 75 THR CA C 60.70 0.05 1 895 75 75 THR CB C 71.20 0.05 1 896 75 75 THR CG2 C 21.62 0.05 1 897 75 75 THR N N 106.93 0.1 1 898 76 76 GLU H H 8.60 0.02 1 899 76 76 GLU HA H 4.36 0.02 1 900 76 76 GLU HB2 H 2.20 0.02 1 901 76 76 GLU HB3 H 2.20 0.02 1 902 76 76 GLU HG2 H 2.54 0.02 2 903 76 76 GLU HG3 H 2.68 0.02 2 904 76 76 GLU C C 174.68 0.05 1 905 76 76 GLU CA C 55.98 0.05 1 906 76 76 GLU CB C 32.40 0.05 1 907 76 76 GLU CG C 33.32 0.05 1 908 76 76 GLU N N 125.88 0.1 1 909 77 77 ASN H H 8.21 0.02 1 910 77 77 ASN HA H 5.81 0.02 1 911 77 77 ASN HB2 H 2.53 0.02 2 912 77 77 ASN HB3 H 2.94 0.02 2 913 77 77 ASN HD21 H 7.04 0.02 2 914 77 77 ASN HD22 H 7.76 0.02 2 915 77 77 ASN C C 173.08 0.05 1 916 77 77 ASN CA C 52.09 0.05 1 917 77 77 ASN CB C 43.11 0.05 1 918 77 77 ASN CG C 177.05 0.05 1 919 77 77 ASN N N 124.59 0.1 1 920 77 77 ASN ND2 N 113.87 0.1 1 921 78 78 TYR H H 9.19 0.02 1 922 78 78 TYR HA H 5.79 0.02 1 923 78 78 TYR HB2 H 2.76 0.02 2 924 78 78 TYR HB3 H 3.21 0.02 2 925 78 78 TYR HD1 H 7.11 0.02 1 926 78 78 TYR HD2 H 7.11 0.02 1 927 78 78 TYR HE1 H 6.46 0.02 1 928 78 78 TYR HE2 H 6.46 0.02 1 929 78 78 TYR C C 176.22 0.05 1 930 78 78 TYR CA C 55.71 0.05 1 931 78 78 TYR CB C 41.69 0.05 1 932 78 78 TYR CD1 C 131.60 0.05 1 933 78 78 TYR CD2 C 131.60 0.05 1 934 78 78 TYR CE1 C 119.16 0.05 1 935 78 78 TYR CE2 C 119.16 0.05 1 936 78 78 TYR N N 119.78 0.1 1 937 79 79 LEU H H 8.79 0.02 1 938 79 79 LEU HA H 3.37 0.02 1 939 79 79 LEU HB2 H 0.97 0.02 2 940 79 79 LEU HB3 H 1.67 0.02 2 941 79 79 LEU HD1 H 0.87 0.02 2 942 79 79 LEU HD2 H 0.48 0.02 2 943 79 79 LEU HG H 1.22 0.02 1 944 79 79 LEU C C 176.81 0.05 1 945 79 79 LEU CA C 54.96 0.05 1 946 79 79 LEU CB C 42.35 0.05 1 947 79 79 LEU CD1 C 26.54 0.05 2 948 79 79 LEU CD2 C 23.21 0.05 2 949 79 79 LEU CG C 26.54 0.05 1 950 79 79 LEU N N 127.81 0.1 1 951 80 80 THR H H 8.42 0.02 1 952 80 80 THR HA H 4.58 0.02 1 953 80 80 THR HB H 3.81 0.02 1 954 80 80 THR HG2 H 1.08 0.02 1 955 80 80 THR C C 172.87 0.05 1 956 80 80 THR CA C 59.81 0.05 1 957 80 80 THR CB C 71.85 0.05 1 958 80 80 THR CG2 C 19.96 0.05 1 959 80 80 THR N N 122.34 0.1 1 960 81 81 ASP H H 8.33 0.02 1 961 81 81 ASP HA H 4.53 0.02 1 962 81 81 ASP HB2 H 2.67 0.02 1 963 81 81 ASP HB3 H 2.67 0.02 1 964 81 81 ASP C C 177.79 0.05 1 965 81 81 ASP CA C 54.82 0.05 1 966 81 81 ASP CB C 41.15 0.05 1 967 81 81 ASP N N 123.31 0.1 1 968 82 82 CYS H H 9.03 0.02 1 969 82 82 CYS HA H 4.47 0.02 1 970 82 82 CYS HB2 H 2.85 0.02 2 971 82 82 CYS HB3 H 3.08 0.02 2 972 82 82 CYS C C 175.83 0.05 1 973 82 82 CYS CA C 54.82 0.05 1 974 82 82 CYS CB C 41.58 0.05 1 975 82 82 CYS N N 122.02 0.1 1 976 83 83 GLU H H 8.66 0.02 1 977 83 83 GLU HA H 4.23 0.02 1 978 83 83 GLU HB2 H 2.10 0.02 1 979 83 83 GLU HB3 H 2.10 0.02 1 980 83 83 GLU HG2 H 2.30 0.02 1 981 83 83 GLU HG3 H 2.30 0.02 1 982 83 83 GLU C C 177.23 0.05 1 983 83 83 GLU CA C 56.80 0.05 1 984 83 83 GLU CB C 30.11 0.05 1 985 83 83 GLU CG C 36.00 0.05 1 986 83 83 GLU N N 121.38 0.1 1 987 84 84 GLY H H 8.46 0.02 1 988 84 84 GLY HA2 H 3.92 0.02 2 989 84 84 GLY HA3 H 3.94 0.02 2 990 84 84 GLY C C 174.73 0.05 1 991 84 84 GLY CA C 45.47 0.05 1 992 84 84 GLY N N 109.82 0.1 1 993 85 85 LYS H H 8.12 0.02 1 994 85 85 LYS HA H 4.32 0.02 1 995 85 85 LYS HB2 H 1.78 0.02 2 996 85 85 LYS HB3 H 1.85 0.02 2 997 85 85 LYS HD2 H 1.71 0.02 1 998 85 85 LYS HD3 H 1.71 0.02 1 999 85 85 LYS HE2 H 3.01 0.02 1 1000 85 85 LYS HE3 H 3.01 0.02 1 1001 85 85 LYS HG2 H 1.41 0.02 2 1002 85 85 LYS HG3 H 1.37 0.02 2 1003 85 85 LYS C C 176.65 0.05 1 1004 85 85 LYS CA C 56.33 0.05 1 1005 85 85 LYS CB C 32.84 0.05 1 1006 85 85 LYS CD C 28.86 0.05 1 1007 85 85 LYS CE C 42.09 0.05 1 1008 85 85 LYS CG C 24.26 0.05 1 1009 85 85 LYS N N 120.42 0.1 1 1010 86 86 ASP H H 8.47 0.02 1 1011 86 86 ASP HA H 4.64 0.02 1 1012 86 86 ASP HB2 H 2.68 0.02 1 1013 86 86 ASP HB3 H 2.68 0.02 1 1014 86 86 ASP C C 176.18 0.05 1 1015 86 86 ASP CA C 54.21 0.05 1 1016 86 86 ASP CB C 41.25 0.05 1 1017 86 86 ASP N N 121.06 0.1 1 1018 87 87 ALA H H 8.28 0.02 1 1019 87 87 ALA HA H 4.33 0.02 1 1020 87 87 ALA HB H 1.37 0.02 1 1021 87 87 ALA CA C 52.77 0.05 1 1022 87 87 ALA CB C 19.29 0.05 1 1023 87 87 ALA N N 124.59 0.1 1 1024 88 88 GLY H H 8.44 0.02 1 1025 88 88 GLY HA2 H 3.97 0.02 2 1026 88 88 GLY HA3 H 4.27 0.02 2 1027 88 88 GLY CA C 45.33 0.05 1 1028 88 88 GLY N N 107.25 0.1 1 1029 89 89 ASN H H 8.24 0.02 1 1030 89 89 ASN HA H 4.73 0.02 1 1031 89 89 ASN HB2 H 2.82 0.02 1 1032 89 89 ASN HB3 H 2.82 0.02 1 1033 89 89 ASN HD21 H 6.96 0.02 2 1034 89 89 ASN HD22 H 7.67 0.02 2 1035 89 89 ASN CA C 52.98 0.05 1 1036 89 89 ASN CB C 39.07 0.05 1 1037 89 89 ASN CG C 178.53 0.05 1 1038 89 89 ASN N N 118.49 0.1 1 1039 89 89 ASN ND2 N 112.62 0.1 1 1040 90 90 ALA H H 8.33 0.02 1 1041 90 90 ALA HA H 4.31 0.02 1 1042 90 90 ALA HB H 1.42 0.02 1 1043 90 90 ALA CA C 52.57 0.05 1 1044 90 90 ALA CB C 19.18 0.05 1 1045 90 90 ALA N N 124.59 0.1 1 1046 91 91 ALA H H 8.29 0.02 1 1047 91 91 ALA HA H 4.26 0.02 1 1048 91 91 ALA HB H 1.44 0.02 1 1049 91 91 ALA CA C 52.57 0.05 1 1050 91 91 ALA CB C 19.29 0.05 1 1051 91 91 ALA N N 122.99 0.1 1 1052 92 92 GLY H H 8.34 0.02 1 1053 92 92 GLY HA2 H 4.00 0.02 2 1054 92 92 GLY HA3 H 4.04 0.02 2 1055 92 92 GLY C C 174.86 0.05 1 1056 92 92 GLY CA C 45.19 0.05 1 1057 92 92 GLY N N 107.89 0.1 1 1058 93 93 THR H H 8.19 0.02 1 1059 93 93 THR HA H 4.41 0.02 1 1060 93 93 THR HB H 4.28 0.02 1 1061 93 93 THR HG2 H 1.22 0.02 1 1062 93 93 THR CA C 61.72 0.05 1 1063 93 93 THR CB C 69.89 0.05 1 1064 93 93 THR CG2 C 20.92 0.05 1 1065 93 93 THR N N 112.39 0.1 1 1066 94 94 GLY H H 8.56 0.02 1 1067 94 94 GLY HA2 H 4.03 0.02 1 1068 94 94 GLY HA3 H 4.03 0.02 1 1069 94 94 GLY C C 174.90 0.05 1 1070 94 94 GLY CA C 45.26 0.05 1 1071 94 94 GLY N N 111.10 0.1 1 1072 95 95 ASP H H 8.27 0.02 1 1073 95 95 ASP HA H 4.66 0.02 1 1074 95 95 ASP HB2 H 2.66 0.02 1 1075 95 95 ASP HB3 H 2.66 0.02 1 1076 95 95 ASP C C 175.82 0.05 1 1077 95 95 ASP CA C 54.21 0.05 1 1078 95 95 ASP CB C 41.36 0.05 1 1079 95 95 ASP N N 120.42 0.1 1 1080 96 96 GLU H H 8.50 0.02 1 1081 96 96 GLU HA H 4.37 0.02 1 1082 96 96 GLU HB2 H 2.06 0.02 2 1083 96 96 GLU HB3 H 2.04 0.02 2 1084 96 96 GLU HG2 H 2.26 0.02 2 1085 96 96 GLU HG3 H 2.25 0.02 2 1086 96 96 GLU C C 176.83 0.05 1 1087 96 96 GLU CA C 56.67 0.05 1 1088 96 96 GLU CB C 30.00 0.05 1 1089 96 96 GLU CG C 35.46 0.05 1 1090 96 96 GLU N N 121.06 0.1 1 1091 97 97 SER H H 8.37 0.02 1 1092 97 97 SER HA H 4.47 0.02 1 1093 97 97 SER HB2 H 3.86 0.02 1 1094 97 97 SER HB3 H 3.86 0.02 1 1095 97 97 SER C C 174.56 0.05 1 1096 97 97 SER CA C 58.24 0.05 1 1097 97 97 SER CB C 63.99 0.05 1 1098 97 97 SER N N 116.24 0.1 1 1099 98 98 ASP H H 8.38 0.02 1 1100 98 98 ASP HA H 4.66 0.02 1 1101 98 98 ASP HB2 H 2.60 0.02 2 1102 98 98 ASP HB3 H 2.72 0.02 2 1103 98 98 ASP C C 176.08 0.05 1 1104 98 98 ASP CA C 54.21 0.05 1 1105 98 98 ASP CB C 41.15 0.05 1 1106 98 98 ASP N N 122.67 0.1 1 1107 99 99 GLU H H 8.28 0.02 1 1108 99 99 GLU HA H 4.31 0.02 1 1109 99 99 GLU HB2 H 1.92 0.02 2 1110 99 99 GLU HB3 H 2.08 0.02 2 1111 99 99 GLU HG2 H 2.88 0.02 2 1112 99 99 GLU HG3 H 2.31 0.02 2 1113 99 99 GLU C C 176.54 0.05 1 1114 99 99 GLU CA C 56.26 0.05 1 1115 99 99 GLU CB C 30.33 0.05 1 1116 99 99 GLU CG C 35.80 0.05 1 1117 99 99 GLU N N 121.06 0.1 1 1118 100 100 VAL H H 8.20 0.02 1 1119 100 100 VAL HA H 4.18 0.02 1 1120 100 100 VAL HB H 2.08 0.02 1 1121 100 100 VAL HG1 H 0.93 0.02 1 1122 100 100 VAL HG2 H 0.93 0.02 1 1123 100 100 VAL C C 175.90 0.05 1 1124 100 100 VAL CA C 61.72 0.05 1 1125 100 100 VAL CB C 33.06 0.05 1 1126 100 100 VAL CG1 C 20.77 0.05 1 1127 100 100 VAL CG2 C 20.77 0.05 1 1128 100 100 VAL N N 121.06 0.1 1 1129 101 101 ASP H H 8.47 0.02 1 1130 101 101 ASP HA H 4.66 0.02 1 1131 101 101 ASP HB2 H 2.62 0.02 2 1132 101 101 ASP HB3 H 2.73 0.02 2 1133 101 101 ASP C C 176.09 0.05 1 1134 101 101 ASP CA C 54.14 0.05 1 1135 101 101 ASP CB C 41.25 0.05 1 1136 101 101 ASP N N 124.59 0.1 1 1137 102 102 GLU H H 8.35 0.02 1 1138 102 102 GLU CA C 56.05 0.05 1 1139 102 102 GLU CB C 30.87 0.05 1 1140 102 102 GLU N N 121.70 0.1 1 1141 103 103 ASP H H 8.06 0.02 1 1142 103 103 ASP HA H 4.66 0.02 1 1143 103 103 ASP HB2 H 2.60 0.02 2 1144 103 103 ASP HB3 H 2.72 0.02 2 1145 103 103 ASP CA C 55.92 0.05 1 1146 103 103 ASP CB C 41.36 0.05 1 1147 103 103 ASP N N 126.84 0.1 1 stop_ save_