data_15132 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The highly cooperative folding of small, naturally occurring proteins is likely the result of natural selection. ; _BMRB_accession_number 15132 _BMRB_flat_file_name bmr15132.str _Entry_type original _Submission_date 2007-02-14 _Accession_date 2007-02-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments for a mutant of the computationally designed protein, Top7.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Watters Alexander L. . 2 Deka Priti . . 3 Corrent Colin . . 4 Callender David . . 5 Varani Gabriele . . 6 Sosnick Tobin . . 7 Baker David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 358 "13C chemical shifts" 271 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-29 original author . stop_ _Original_release_date 2007-03-29 save_ ############################# # Citation for this entry # ############################# save_Top7_F17Q_Y19L_K41E_K42E_K57E _Saveframe_category entry_citation _Citation_full . _Citation_title 'The highly cooperative folding of small, naturally occurring proteins is likely the result of natural selection.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17289578 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Watters Alexander . . 2 Deka Pritilekha . . 3 Corrent Colin . . 4 Callender David . . 5 Varani Gabriele . . 6 Sosnick Tobin . . 7 Baker David . . stop_ _Journal_abbreviation Cell _Journal_volume 128 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 613 _Page_last 624 _Year 2007 _Details . loop_ _Keyword 'protein design' 'protein evolution' 'protein folding' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Top7 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label monomer $Top7 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_Top7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Top7 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MGDIQVQVNIDDNGKNQDLT YTVTTESELQKVLNELKDYI EEQGAKRVRISITARTEKEA EKFAAILIKVFAELGYNDIN VTWDGDTVTVEGQLEGGSLE HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ASP 4 ILE 5 GLN 6 VAL 7 GLN 8 VAL 9 ASN 10 ILE 11 ASP 12 ASP 13 ASN 14 GLY 15 LYS 16 ASN 17 GLN 18 ASP 19 LEU 20 THR 21 TYR 22 THR 23 VAL 24 THR 25 THR 26 GLU 27 SER 28 GLU 29 LEU 30 GLN 31 LYS 32 VAL 33 LEU 34 ASN 35 GLU 36 LEU 37 LYS 38 ASP 39 TYR 40 ILE 41 GLU 42 GLU 43 GLN 44 GLY 45 ALA 46 LYS 47 ARG 48 VAL 49 ARG 50 ILE 51 SER 52 ILE 53 THR 54 ALA 55 ARG 56 THR 57 GLU 58 LYS 59 GLU 60 ALA 61 GLU 62 LYS 63 PHE 64 ALA 65 ALA 66 ILE 67 LEU 68 ILE 69 LYS 70 VAL 71 PHE 72 ALA 73 GLU 74 LEU 75 GLY 76 TYR 77 ASN 78 ASP 79 ILE 80 ASN 81 VAL 82 THR 83 TRP 84 ASP 85 GLY 86 ASP 87 THR 88 VAL 89 THR 90 VAL 91 GLU 92 GLY 93 GLN 94 LEU 95 GLU 96 GLY 97 GLY 98 SER 99 LEU 100 GLU 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-26 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 7101 CFr 51.89 62 98.18 100.00 2.33e-28 PDB 2GJH "Nmr Structure Of Cfr (C-Terminal Fragment Of Computationally Designed Novel-Topology Protein Top7)" 51.89 62 98.18 100.00 2.33e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Top7 . . . . . . ; This protein was computationally designed de novo, and hence has no natural source. The protein was produced from a synthetic gene. ; 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 $Top7 'recombinant technology' . Escherichia coli . pET29b 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 $Top7 1 mM '[U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % '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 $Top7 1 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 'ionic strength' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 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-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 monomer _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLY HA2 H 3.71 0.02 1 2 2 2 GLY HA3 H 3.71 0.02 1 3 2 2 GLY CA C 43.4 0.4 1 4 3 3 ASP H H 8.4 0.02 1 5 3 3 ASP HA H 4.64 0.02 1 6 3 3 ASP HB2 H 2.39 0.02 1 7 3 3 ASP HB3 H 2.39 0.02 1 8 3 3 ASP C C 173.95 0.4 1 9 3 3 ASP CA C 54.8 0.4 1 10 3 3 ASP CB C 41.4 0.4 1 11 3 3 ASP N N 120.1 0.4 1 12 4 4 ILE H H 8.67 0.02 1 13 4 4 ILE HA H 3.93 0.02 1 14 4 4 ILE HB H 1.51 0.02 1 15 4 4 ILE C C 172 0.4 1 16 4 4 ILE CA C 61.4 0.4 1 17 4 4 ILE CB C 39.8 0.4 1 18 4 4 ILE N N 122.7 0.4 1 19 5 5 GLN H H 8.526 0.02 1 20 5 5 GLN HA H 5.03 0.02 1 21 5 5 GLN HB2 H 1.79 0.02 1 22 5 5 GLN HB3 H 1.79 0.02 1 23 5 5 GLN C C 173.33 0.4 1 24 5 5 GLN CA C 54.58 0.4 1 25 5 5 GLN CB C 30.94 0.4 1 26 5 5 GLN N N 125.6 0.4 1 27 6 6 VAL H H 9.036 0.02 1 28 6 6 VAL HA H 4.86 0.02 1 29 6 6 VAL C C 172.88 0.4 1 30 6 6 VAL CA C 60.41 0.4 1 31 6 6 VAL CB C 34.26 0.4 1 32 6 6 VAL N N 126 0.4 1 33 7 7 GLN H H 9.088 0.02 1 34 7 7 GLN HA H 5.19 0.02 1 35 7 7 GLN HB2 H 1.82 0.02 2 36 7 7 GLN HB3 H 1.95 0.02 2 37 7 7 GLN CA C 54.51 0.4 1 38 7 7 GLN CB C 31.98 0.4 1 39 7 7 GLN N N 126.3 0.4 1 40 8 8 VAL H H 9.199 0.02 1 41 8 8 VAL HA H 4.93 0.02 1 42 8 8 VAL C C 172.1 0.4 1 43 8 8 VAL CA C 60.55 0.4 1 44 8 8 VAL CB C 34.8 0.4 1 45 8 8 VAL N N 125.5 0.4 1 46 9 9 ASN H H 9.258 0.02 1 47 9 9 ASN HA H 5.53 0.02 1 48 9 9 ASN HB2 H 2.52 0.02 2 49 9 9 ASN HB3 H 2.6 0.02 2 50 9 9 ASN HD21 H 6.86 0.02 2 51 9 9 ASN HD22 H 8.04 0.02 2 52 9 9 ASN C C 171.7 0.4 1 53 9 9 ASN CA C 53.06 0.4 1 54 9 9 ASN CB C 43.23 0.4 1 55 9 9 ASN N N 126.1 0.4 1 56 9 9 ASN ND2 N 112.8 0.4 1 57 10 10 ILE H H 8.921 0.02 1 58 10 10 ILE HA H 4.47 0.02 1 59 10 10 ILE HB H 1.74 0.02 1 60 10 10 ILE C C 172.15 0.4 1 61 10 10 ILE CA C 60.44 0.4 1 62 10 10 ILE CB C 40.84 0.4 1 63 10 10 ILE N N 125.1 0.4 1 64 11 11 ASP H H 8.426 0.02 1 65 11 11 ASP HA H 4.83 0.02 1 66 11 11 ASP HB2 H 2.69 0.02 1 67 11 11 ASP HB3 H 2.69 0.02 1 68 11 11 ASP C C 173.04 0.4 1 69 11 11 ASP CA C 53.98 0.4 1 70 11 11 ASP CB C 42.74 0.4 1 71 11 11 ASP N N 125.7 0.4 1 72 12 12 ASP H H 8.397 0.02 1 73 12 12 ASP HA H 4.72 0.02 1 74 12 12 ASP HB2 H 2.39 0.02 2 75 12 12 ASP HB3 H 2.7 0.02 2 76 12 12 ASP C C 174 0.4 1 77 12 12 ASP CA C 53.3 0.4 1 78 12 12 ASP CB C 42.07 0.4 1 79 12 12 ASP N N 123.1 0.4 1 80 15 15 LYS H H 7.701 0.02 1 81 15 15 LYS HA H 4.33 0.02 1 82 15 15 LYS HB2 H 1.68 0.02 2 83 15 15 LYS HB3 H 1.75 0.02 2 84 15 15 LYS C C 173.55 0.4 1 85 15 15 LYS CA C 55.77 0.4 1 86 15 15 LYS CB C 33.14 0.4 1 87 15 15 LYS N N 121.4 0.4 1 88 16 16 ASN H H 8.503 0.02 1 89 16 16 ASN HA H 5.12 0.02 1 90 16 16 ASN HB2 H 2.58 0.02 1 91 16 16 ASN HB3 H 2.58 0.02 1 92 16 16 ASN C C 173.03 0.4 1 93 16 16 ASN CA C 53.49 0.4 1 94 16 16 ASN CB C 40.78 0.4 1 95 16 16 ASN N N 122.1 0.4 1 96 17 17 GLN H H 8.562 0.02 1 97 17 17 GLN HA H 4.48 0.02 1 98 17 17 GLN HB2 H 1.82 0.02 2 99 17 17 GLN HB3 H 1.98 0.02 2 100 17 17 GLN C C 171.95 0.4 1 101 17 17 GLN CA C 55.34 0.4 1 102 17 17 GLN CB C 31.88 0.4 1 103 17 17 GLN N N 121.4 0.4 1 104 18 18 ASP H H 8.304 0.02 1 105 18 18 ASP HA H 5.5 0.02 1 106 18 18 ASP HB2 H 2.32 0.02 1 107 18 18 ASP HB3 H 2.32 0.02 1 108 18 18 ASP C C 173.5 0.4 1 109 18 18 ASP CA C 53.67 0.4 1 110 18 18 ASP CB C 43.23 0.4 1 111 18 18 ASP N N 123.4 0.4 1 112 19 19 LEU H H 8.719 0.02 1 113 19 19 LEU HA H 4.5 0.02 1 114 19 19 LEU HB2 H 1.28 0.02 1 115 19 19 LEU HB3 H 1.28 0.02 1 116 19 19 LEU C C 173.73 0.4 1 117 19 19 LEU CA C 54.43 0.4 1 118 19 19 LEU CB C 45.62 0.4 1 119 19 19 LEU N N 123 0.4 1 120 20 20 THR H H 7.898 0.02 1 121 20 20 THR HA H 5.15 0.02 1 122 20 20 THR HB H 3.72 0.02 1 123 20 20 THR C C 170.68 0.4 1 124 20 20 THR CA C 60.88 0.4 1 125 20 20 THR CB C 70.81 0.4 1 126 20 20 THR N N 116 0.4 1 127 21 21 TYR H H 9.047 0.02 1 128 21 21 TYR HA H 4.68 0.02 1 129 21 21 TYR HB2 H 2.83 0.02 2 130 21 21 TYR HB3 H 2.36 0.02 2 131 21 21 TYR HD1 H 6.78 0.02 3 132 21 21 TYR C C 172.9 0.4 1 133 21 21 TYR CA C 56.62 0.4 1 134 21 21 TYR CB C 42.3 0.4 1 135 21 21 TYR N N 123.2 0.4 1 136 22 22 THR H H 8.601 0.02 1 137 22 22 THR HA H 5.03 0.02 1 138 22 22 THR HB H 3.77 0.02 1 139 22 22 THR CA C 62.06 0.4 1 140 22 22 THR CB C 70.37 0.4 1 141 22 22 THR N N 118.3 0.4 1 142 23 23 VAL H H 9.026 0.02 1 143 23 23 VAL HA H 4.73 0.02 1 144 23 23 VAL HB H 2.19 0.02 1 145 23 23 VAL C C 173.21 0.4 1 146 23 23 VAL CA C 59.09 0.4 1 147 23 23 VAL CB C 35.36 0.4 1 148 23 23 VAL N N 120 0.4 1 149 24 24 THR H H 8.785 0.02 1 150 24 24 THR HA H 4.69 0.02 1 151 24 24 THR HB H 4.22 0.02 1 152 24 24 THR C C 173.19 0.4 1 153 24 24 THR CA C 62.81 0.4 1 154 24 24 THR CB C 70.59 0.4 1 155 24 24 THR N N 110.7 0.4 1 156 25 25 THR H H 7.294 0.02 1 157 25 25 THR HA H 4.73 0.02 1 158 25 25 THR HB H 4.5 0.02 1 159 25 25 THR C C 172.91 0.4 1 160 25 25 THR CA C 59.14 0.4 1 161 25 25 THR CB C 73.12 0.4 1 162 25 25 THR N N 109.8 0.4 1 163 26 26 GLU H H 9.08 0.02 1 164 26 26 GLU HA H 3.83 0.02 1 165 26 26 GLU HB2 H 2.00 0.02 1 166 26 26 GLU HB3 H 2.00 0.02 1 167 26 26 GLU C C 176.81 0.4 1 168 26 26 GLU CA C 59.9 0.4 1 169 26 26 GLU CB C 29.47 0.4 1 170 26 26 GLU N N 121.8 0.4 1 171 27 27 SER H H 8.321 0.02 1 172 27 27 SER HA H 4.13 0.02 1 173 27 27 SER HB2 H 3.77 0.02 1 174 27 27 SER HB3 H 3.77 0.02 1 175 27 27 SER C C 175.61 0.4 1 176 27 27 SER CA C 61.48 0.4 1 177 27 27 SER CB C 61.9 0.4 1 178 27 27 SER N N 115.5 0.4 1 179 28 28 GLU H H 7.699 0.02 1 180 28 28 GLU HA H 3.93 0.02 1 181 28 28 GLU HB2 H 2.01 0.02 2 182 28 28 GLU HB3 H 2.09 0.02 2 183 28 28 GLU C C 176.85 0.4 1 184 28 28 GLU CA C 58.77 0.4 1 185 28 28 GLU CB C 30.6 0.4 1 186 28 28 GLU N N 123.2 0.4 1 187 29 29 LEU H H 7.86 0.02 1 188 29 29 LEU HA H 3.75 0.02 1 189 29 29 LEU HB2 H 1.21 0.02 2 190 29 29 LEU HB3 H 2.07 0.02 2 191 29 29 LEU C C 175.42 0.4 1 192 29 29 LEU CA C 58.04 0.4 1 193 29 29 LEU CB C 41.16 0.4 1 194 29 29 LEU N N 120 0.4 1 195 30 30 GLN H H 7.941 0.02 1 196 30 30 GLN HA H 3.65 0.02 1 197 30 30 GLN HB2 H 2.01 0.02 1 198 30 30 GLN HB3 H 2.01 0.02 1 199 30 30 GLN C C 175.8 0.4 1 200 30 30 GLN CA C 59.06 0.4 1 201 30 30 GLN CB C 28.33 0.4 1 202 30 30 GLN N N 117 0.4 1 203 31 31 LYS H H 7.323 0.02 1 204 31 31 LYS HA H 3.91 0.02 1 205 31 31 LYS HB2 H 1.79 0.02 2 206 31 31 LYS HB3 H 1.85 0.02 2 207 31 31 LYS C C 177.22 0.4 1 208 31 31 LYS CA C 59.88 0.4 1 209 31 31 LYS CB C 32.51 0.4 1 210 31 31 LYS N N 119.3 0.4 1 211 32 32 VAL H H 7.683 0.02 1 212 32 32 VAL HA H 3.38 0.02 1 213 32 32 VAL HB H 1.74 0.02 1 214 32 32 VAL C C 176.19 0.4 1 215 32 32 VAL CA C 65.87 0.4 1 216 32 32 VAL CB C 31.49 0.4 1 217 32 32 VAL N N 119.6 0.4 1 218 33 33 LEU H H 8.316 0.02 1 219 33 33 LEU HA H 3.71 0.02 1 220 33 33 LEU HB2 H 1.04 0.02 2 221 33 33 LEU HB3 H 1.72 0.02 2 222 33 33 LEU C C 176.73 0.4 1 223 33 33 LEU CA C 57.87 0.4 1 224 33 33 LEU CB C 40.86 0.4 1 225 33 33 LEU N N 118.8 0.4 1 226 34 34 ASN H H 7.951 0.02 1 227 34 34 ASN HA H 4.27 0.02 1 228 34 34 ASN HB2 H 2.75 0.02 1 229 34 34 ASN HB3 H 2.75 0.02 1 230 34 34 ASN CA C 56.21 0.4 1 231 34 34 ASN CB C 37.98 0.4 1 232 34 34 ASN N N 118.2 0.4 1 233 35 35 GLU H H 7.688 0.02 1 234 35 35 GLU HA H 4.01 0.02 1 235 35 35 GLU HB2 H 1.9 0.02 2 236 35 35 GLU HB3 H 2.01 0.02 2 237 35 35 GLU C C 177.91 0.4 1 238 35 35 GLU CA C 59.16 0.4 1 239 35 35 GLU CB C 29.13 0.4 1 240 35 35 GLU N N 120.8 0.4 1 241 36 36 LEU H H 8.504 0.02 1 242 36 36 LEU HA H 4.03 0.02 1 243 36 36 LEU HB2 H 1.31 0.02 2 244 36 36 LEU HB3 H 1.63 0.02 2 245 36 36 LEU CA C 57.39 0.4 1 246 36 36 LEU CB C 41.99 0.4 1 247 36 36 LEU N N 121.7 0.4 1 248 37 37 LYS H H 8.13 0.02 1 249 37 37 LYS HA H 3.58 0.02 1 250 37 37 LYS HB2 H 1.78 0.02 2 251 37 37 LYS HB3 H 1.88 0.02 2 252 37 37 LYS C C 175.66 0.4 1 253 37 37 LYS CA C 60.84 0.4 1 254 37 37 LYS CB C 32.2 0.4 1 255 37 37 LYS N N 120.2 0.4 1 256 38 38 ASP H H 7.135 0.02 1 257 38 38 ASP HA H 4.25 0.02 1 258 38 38 ASP HB2 H 2.62 0.02 1 259 38 38 ASP HB3 H 2.62 0.02 1 260 38 38 ASP C C 176.33 0.4 1 261 38 38 ASP CA C 57.37 0.4 1 262 38 38 ASP CB C 40.17 0.4 1 263 38 38 ASP N N 117.2 0.4 1 264 39 39 TYR H H 7.769 0.02 1 265 39 39 TYR HA H 4.19 0.02 1 266 39 39 TYR HB2 H 2.99 0.02 2 267 39 39 TYR HB3 H 3.12 0.02 2 268 39 39 TYR HD1 H 6.85 0.02 3 269 39 39 TYR C C 175.76 0.4 1 270 39 39 TYR CA C 61.46 0.4 1 271 39 39 TYR CB C 39 0.4 1 272 39 39 TYR N N 121.5 0.4 1 273 40 40 ILE H H 8.922 0.02 1 274 40 40 ILE HA H 3.16 0.02 1 275 40 40 ILE HB H 1.74 0.02 1 276 40 40 ILE C C 177.36 0.4 1 277 40 40 ILE CA C 65.72 0.4 1 278 40 40 ILE CB C 37.83 0.4 1 279 40 40 ILE N N 119.3 0.4 1 280 41 41 GLU H H 8.244 0.02 1 281 41 41 GLU HA H 3.9 0.02 1 282 41 41 GLU HB2 H 2.03 0.02 2 283 41 41 GLU HB3 H 2.1 0.02 2 284 41 41 GLU C C 176.58 0.4 1 285 41 41 GLU CA C 59.69 0.4 1 286 41 41 GLU CB C 29.52 0.4 1 287 41 41 GLU N N 120.9 0.4 1 288 42 42 GLU H H 7.752 0.02 1 289 42 42 GLU HA H 3.87 0.02 1 290 42 42 GLU HB2 H 1.98 0.02 1 291 42 42 GLU HB3 H 1.98 0.02 1 292 42 42 GLU C C 176.47 0.4 1 293 42 42 GLU CA C 58.67 0.4 1 294 42 42 GLU CB C 29.4 0.4 1 295 42 42 GLU N N 118.4 0.4 1 296 43 43 GLN H H 7.834 0.02 1 297 43 43 GLN HA H 3.8 0.02 1 298 43 43 GLN HB2 H 1.56 0.02 2 299 43 43 GLN HB3 H 1.89 0.02 2 300 43 43 GLN HE21 H 6.61 0.02 2 301 43 43 GLN HE22 H 6.77 0.02 2 302 43 43 GLN C C 175.76 0.4 1 303 43 43 GLN CA C 56.27 0.4 1 304 43 43 GLN CB C 29.02 0.4 1 305 43 43 GLN N N 114.8 0.4 1 306 43 43 GLN NE2 N 114.3 0.4 1 307 44 44 GLY H H 7.684 0.02 1 308 44 44 GLY HA2 H 3.58 0.02 2 309 44 44 GLY HA3 H 3.78 0.02 2 310 44 44 GLY C C 172.4 0.4 1 311 44 44 GLY CA C 46.67 0.4 1 312 44 44 GLY N N 107.5 0.4 1 313 45 45 ALA H H 7.189 0.02 1 314 45 45 ALA HA H 4.14 0.02 1 315 45 45 ALA HB H 1.18 0.02 1 316 45 45 ALA C C 176.25 0.4 1 317 45 45 ALA CA C 52.26 0.4 1 318 45 45 ALA CB C 21.17 0.4 1 319 45 45 ALA N N 119 0.4 1 320 46 46 LYS H H 9.002 0.02 1 321 46 46 LYS HA H 4.14 0.02 1 322 46 46 LYS HB2 H 1.91 0.02 1 323 46 46 LYS HB3 H 1.91 0.02 1 324 46 46 LYS C C 173.83 0.4 1 325 46 46 LYS CA C 58.6 0.4 1 326 46 46 LYS CB C 33.22 0.4 1 327 46 46 LYS N N 122.4 0.4 1 328 47 47 ARG H H 7.709 0.02 1 329 47 47 ARG HA H 5.14 0.02 1 330 47 47 ARG HB2 H 1.71 0.02 2 331 47 47 ARG HB3 H 1.8 0.02 2 332 47 47 ARG C C 172.43 0.4 1 333 47 47 ARG CA C 55.71 0.4 1 334 47 47 ARG CB C 33.5 0.4 1 335 47 47 ARG N N 116.9 0.4 1 336 48 48 VAL H H 8.209 0.02 1 337 48 48 VAL HA H 4.71 0.02 1 338 48 48 VAL HB H 2.125 0.02 1 339 48 48 VAL C C 170.91 0.4 1 340 48 48 VAL CA C 60.73 0.4 1 341 48 48 VAL CB C 36.34 0.4 1 342 48 48 VAL N N 123.7 0.4 1 343 49 49 ARG H H 8.805 0.02 1 344 49 49 ARG HA H 5.27 0.02 1 345 49 49 ARG HB2 H 1.71 0.02 1 346 49 49 ARG HB3 H 1.71 0.02 1 347 49 49 ARG CA C 54.77 0.4 1 348 49 49 ARG CB C 34.4 0.4 1 349 49 49 ARG N N 126.5 0.4 1 350 50 50 ILE H H 9.189 0.02 1 351 50 50 ILE HA H 5.1 0.02 1 352 50 50 ILE HB H 1.65 0.02 1 353 50 50 ILE C C 171.78 0.4 1 354 50 50 ILE CA C 60.55 0.4 1 355 50 50 ILE CB C 41.32 0.4 1 356 50 50 ILE N N 125.2 0.4 1 357 51 51 SER H H 9.236 0.02 1 358 51 51 SER HA H 5.89 0.02 1 359 51 51 SER HB2 H 3.51 0.02 2 360 51 51 SER HB3 H 3.6 0.02 2 361 51 51 SER C C 171.49 0.4 1 362 51 51 SER CA C 56.2 0.4 1 363 51 51 SER CB C 66.2 0.4 1 364 51 51 SER N N 122.6 0.4 1 365 52 52 ILE H H 9.054 0.02 1 366 52 52 ILE HA H 5.08 0.02 1 367 52 52 ILE HB H 1.18 0.02 1 368 52 52 ILE C C 173.07 0.4 1 369 52 52 ILE CA C 59.81 0.4 1 370 52 52 ILE CB C 42.59 0.4 1 371 52 52 ILE N N 122.8 0.4 1 372 53 53 THR H H 7.896 0.02 1 373 53 53 THR HA H 4.1 0.02 1 374 53 53 THR HB H 3.88 0.02 1 375 53 53 THR C C 171.28 0.4 1 376 53 53 THR CA C 65.22 0.4 1 377 53 53 THR CB C 70.56 0.4 1 378 53 53 THR N N 122.8 0.4 1 379 54 54 ALA H H 8.665 0.02 1 380 54 54 ALA HA H 4.6 0.02 1 381 54 54 ALA HB H 1.21 0.02 1 382 54 54 ALA C C 173.71 0.4 1 383 54 54 ALA CA C 52.15 0.4 1 384 54 54 ALA CB C 19.68 0.4 1 385 54 54 ALA N N 127 0.4 1 386 55 55 ARG H H 9.133 0.02 1 387 55 55 ARG HA H 4.85 0.02 1 388 55 55 ARG HB2 H 1.75 0.02 2 389 55 55 ARG HB3 H 2.14 0.02 2 390 55 55 ARG C C 174.37 0.4 1 391 55 55 ARG CA C 57.13 0.4 1 392 55 55 ARG CB C 31.09 0.4 1 393 55 55 ARG N N 122.5 0.4 1 394 56 56 THR H H 7.211 0.02 1 395 56 56 THR HA H 4.76 0.02 1 396 56 56 THR HB H 4.42 0.02 1 397 56 56 THR C C 171.79 0.4 1 398 56 56 THR CA C 58.67 0.4 1 399 56 56 THR CB C 72.9 0.4 1 400 56 56 THR N N 106.1 0.4 1 401 57 57 GLU H H 9.053 0.02 1 402 57 57 GLU HA H 4.44 0.02 1 403 57 57 GLU HB2 H 1.79 0.02 1 404 57 57 GLU HB3 H 1.79 0.02 1 405 57 57 GLU C C 176.14 0.4 1 406 57 57 GLU CA C 59.25 0.4 1 407 57 57 GLU CB C 29.2 0.4 1 408 57 57 GLU N N 124 0.4 1 409 58 58 LYS H H 7.887 0.02 1 410 58 58 LYS HA H 3.82 0.02 1 411 58 58 LYS HB2 H 1.51 0.02 2 412 58 58 LYS HB3 H 1.59 0.02 2 413 58 58 LYS C C 177.9 0.4 1 414 58 58 LYS CA C 58.7 0.4 1 415 58 58 LYS CB C 32.1 0.4 1 416 58 58 LYS N N 117.6 0.4 1 417 59 59 GLU H H 7.341 0.02 1 418 59 59 GLU HA H 3.45 0.02 1 419 59 59 GLU HB2 H 1.75 0.02 1 420 59 59 GLU HB3 H 1.75 0.02 1 421 59 59 GLU CA C 59.13 0.4 1 422 59 59 GLU CB C 30.7 0.4 1 423 59 59 GLU N N 119.8 0.4 1 424 60 60 ALA H H 7.699 0.02 1 425 60 60 ALA HA H 3.32 0.02 1 426 60 60 ALA HB H 1.21 0.02 1 427 60 60 ALA C C 177.24 0.4 1 428 60 60 ALA CA C 55.3 0.4 1 429 60 60 ALA CB C 15.81 0.4 1 430 60 60 ALA N N 121 0.4 1 431 61 61 GLU H H 7.749 0.02 1 432 61 61 GLU HA H 3.68 0.02 1 433 61 61 GLU HB2 H 1.81 0.02 1 434 61 61 GLU HB3 H 1.81 0.02 1 435 61 61 GLU C C 177.12 0.4 1 436 61 61 GLU CA C 59.17 0.4 1 437 61 61 GLU CB C 29.81 0.4 1 438 61 61 GLU N N 116.5 0.4 1 439 62 62 LYS H H 7.395 0.02 1 440 62 62 LYS HA H 3.81 0.02 1 441 62 62 LYS HB2 H 1.4 0.02 2 442 62 62 LYS HB3 H 1.59 0.02 2 443 62 62 LYS C C 177.56 0.4 1 444 62 62 LYS CA C 59.1 0.4 1 445 62 62 LYS CB C 32.25 0.4 1 446 62 62 LYS N N 120.6 0.4 1 447 63 63 PHE H H 8.302 0.02 1 448 63 63 PHE HA H 4.46 0.02 1 449 63 63 PHE HB2 H 2.8 0.02 2 450 63 63 PHE HB3 H 2.87 0.02 2 451 63 63 PHE HD1 H 6.89 0.02 3 452 63 63 PHE C C 176.25 0.4 1 453 63 63 PHE CA C 59 0.4 1 454 63 63 PHE CB C 37.76 0.4 1 455 63 63 PHE N N 117.4 0.4 1 456 64 64 ALA H H 8.628 0.02 1 457 64 64 ALA HA H 3.8 0.02 1 458 64 64 ALA HB H 1.3 0.02 1 459 64 64 ALA C C 176.76 0.4 1 460 64 64 ALA CA C 55.96 0.4 1 461 64 64 ALA CB C 18.41 0.4 1 462 64 64 ALA N N 121.6 0.4 1 463 65 65 ALA H H 7.409 0.02 1 464 65 65 ALA HA H 3.91 0.02 1 465 65 65 ALA HB H 1.38 0.02 1 466 65 65 ALA C C 179.2 0.4 1 467 65 65 ALA CA C 55.57 0.4 1 468 65 65 ALA CB C 18 0.4 1 469 65 65 ALA N N 117.3 0.4 1 470 66 66 ILE H H 7.207 0.02 1 471 66 66 ILE HA H 3.6 0.02 1 472 66 66 ILE HB H 1.86 0.02 1 473 66 66 ILE C C 176.36 0.4 1 474 66 66 ILE CA C 65.09 0.4 1 475 66 66 ILE CB C 39.03 0.4 1 476 66 66 ILE N N 117.6 0.4 1 477 67 67 LEU H H 7.848 0.02 1 478 67 67 LEU HA H 3.84 0.02 1 479 67 67 LEU HB2 H 1.99 0.02 1 480 67 67 LEU HB3 H 1.99 0.02 1 481 67 67 LEU CA C 57.6 0.4 1 482 67 67 LEU CB C 42.12 0.4 1 483 67 67 LEU N N 119.8 0.4 1 484 68 68 ILE H H 9.037 0.02 1 485 68 68 ILE HA H 3.48 0.02 1 486 68 68 ILE HB H 1.7 0.02 1 487 68 68 ILE C C 175.72 0.4 1 488 68 68 ILE CA C 66.73 0.4 1 489 68 68 ILE CB C 38.3 0.4 1 490 68 68 ILE N N 120.2 0.4 1 491 69 69 LYS H H 7.069 0.02 1 492 69 69 LYS HA H 4.01 0.02 1 493 69 69 LYS HB2 H 1.76 0.02 2 494 69 69 LYS HB3 H 1.9 0.02 2 495 69 69 LYS C C 176.77 0.4 1 496 69 69 LYS CA C 59.76 0.4 1 497 69 69 LYS CB C 32.52 0.4 1 498 69 69 LYS N N 118.5 0.4 1 499 70 70 VAL H H 7.383 0.02 1 500 70 70 VAL HA H 3.53 0.02 1 501 70 70 VAL HB H 2.04 0.02 1 502 70 70 VAL C C 175.7 0.4 1 503 70 70 VAL CA C 66.62 0.4 1 504 70 70 VAL CB C 31.6 0.4 1 505 70 70 VAL N N 119.7 0.4 1 506 71 71 PHE H H 8.193 0.02 1 507 71 71 PHE HA H 3.97 0.02 1 508 71 71 PHE HB2 H 2.96 0.02 1 509 71 71 PHE HB3 H 2.96 0.02 1 510 71 71 PHE HD1 H 6.84 0.02 3 511 71 71 PHE C C 176.67 0.4 1 512 71 71 PHE CA C 62.08 0.4 1 513 71 71 PHE CB C 38.47 0.4 1 514 71 71 PHE N N 116.8 0.4 1 515 72 72 ALA H H 8.694 0.02 1 516 72 72 ALA HA H 4.17 0.02 1 517 72 72 ALA HB H 1.455 0.02 1 518 72 72 ALA CA C 55.36 0.4 1 519 72 72 ALA CB C 18.15 0.4 1 520 72 72 ALA N N 122.4 0.4 1 521 73 73 GLU H H 8.192 0.02 1 522 73 73 GLU HA H 3.92 0.02 1 523 73 73 GLU HB2 H 1.9 0.02 2 524 73 73 GLU HB3 H 2.19 0.02 2 525 73 73 GLU C C 176.75 0.4 1 526 73 73 GLU CA C 59.14 0.4 1 527 73 73 GLU CB C 29.3 0.4 1 528 73 73 GLU N N 120 0.4 1 529 74 74 LEU H H 7.534 0.02 1 530 74 74 LEU HA H 4.21 0.02 1 531 74 74 LEU HB2 H 1.68 0.02 2 532 74 74 LEU HB3 H 1.94 0.02 2 533 74 74 LEU C C 174.64 0.4 1 534 74 74 LEU CA C 55.12 0.4 1 535 74 74 LEU CB C 43.86 0.4 1 536 74 74 LEU N N 117.3 0.4 1 537 75 75 GLY H H 7.636 0.02 1 538 75 75 GLY HA2 H 3.61 0.02 2 539 75 75 GLY HA3 H 3.98 0.02 2 540 75 75 GLY CA C 45.59 0.4 1 541 75 75 GLY N N 105.8 0.4 1 542 76 76 TYR H H 8.06 0.02 1 543 76 76 TYR HA H 4.16 0.02 1 544 76 76 TYR HB2 H 2.9 0.02 2 545 76 76 TYR HB3 H 2.39 0.02 2 546 76 76 TYR HD1 H 6.7 0.02 3 547 76 76 TYR CA C 58.54 0.4 1 548 76 76 TYR CB C 38.8 0.4 1 549 76 76 TYR N N 120.3 0.4 1 550 77 77 ASN H H 8.53 0.02 1 551 77 77 ASN HA H 4.71 0.02 1 552 77 77 ASN HB2 H 2.7 0.02 2 553 77 77 ASN HB3 H 2.67 0.02 2 554 77 77 ASN CA C 52.7 0.4 1 555 77 77 ASN CB C 40.9 0.4 1 556 77 77 ASN N N 119.1 0.4 1 557 78 78 ASP H H 8.162 0.02 1 558 78 78 ASP HA H 4.46 0.02 1 559 78 78 ASP HB2 H 2.44 0.02 2 560 78 78 ASP HB3 H 2.74 0.02 2 561 78 78 ASP CA C 54.3 0.4 1 562 78 78 ASP CB C 40.4 0.4 1 563 78 78 ASP N N 120.1 0.4 1 564 79 79 ILE H H 7.95 0.02 1 565 79 79 ILE HA H 4.74 0.02 1 566 79 79 ILE HB H 1.56 0.02 1 567 79 79 ILE C C 174.49 0.4 1 568 79 79 ILE CA C 59.8 0.4 1 569 79 79 ILE CB C 39.5 0.4 1 570 79 79 ILE N N 120.4 0.4 1 571 80 80 ASN H H 8.661 0.02 1 572 80 80 ASN HA H 4.99 0.02 1 573 80 80 ASN HB2 H 2.52 0.02 1 574 80 80 ASN HB3 H 2.52 0.02 1 575 80 80 ASN HD21 H 6.73 0.02 2 576 80 80 ASN HD22 H 7.43 0.02 2 577 80 80 ASN C C 171.64 0.4 1 578 80 80 ASN CA C 52.57 0.4 1 579 80 80 ASN CB C 42.81 0.4 1 580 80 80 ASN N N 125.1 0.4 1 581 80 80 ASN ND2 N 114.2 0.4 1 582 81 81 VAL H H 8.56 0.02 1 583 81 81 VAL HA H 4.89 0.02 1 584 81 81 VAL HB H 1.84 0.02 1 585 81 81 VAL C C 173.78 0.4 1 586 81 81 VAL CA C 61.3 0.4 1 587 81 81 VAL CB C 34.3 0.4 1 588 81 81 VAL N N 125.5 0.4 1 589 82 82 THR H H 9.077 0.02 1 590 82 82 THR HA H 4.63 0.02 1 591 82 82 THR HB H 3.92 0.02 1 592 82 82 THR C C 170.63 0.4 1 593 82 82 THR CA C 61.04 0.4 1 594 82 82 THR CB C 72.05 0.4 1 595 82 82 THR N N 120.8 0.4 1 596 83 83 TRP H H 8.873 0.02 1 597 83 83 TRP HA H 5.51 0.02 1 598 83 83 TRP HB2 H 2.83 0.02 2 599 83 83 TRP HB3 H 3.27 0.02 2 600 83 83 TRP HE1 H 10.28 0.02 1 601 83 83 TRP C C 173.25 0.4 1 602 83 83 TRP CA C 56.34 0.4 1 603 83 83 TRP CB C 30.73 0.4 1 604 83 83 TRP N N 125.1 0.4 1 605 83 83 TRP NE1 N 129.9 0.4 1 606 84 84 ASP H H 7.806 0.02 1 607 84 84 ASP HA H 4.43 0.02 1 608 84 84 ASP HB2 H 2.35 0.02 1 609 84 84 ASP HB3 H 2.35 0.02 1 610 84 84 ASP CA C 52.8 0.4 1 611 84 84 ASP CB C 41.42 0.4 1 612 84 84 ASP N N 126.9 0.4 1 613 85 85 GLY CA C 45.2 0.4 1 614 86 86 ASP H H 8.225 0.02 1 615 86 86 ASP HB2 H 2.45 0.02 2 616 86 86 ASP HB3 H 2.57 0.02 2 617 86 86 ASP C C 174.71 0.4 1 618 86 86 ASP CA C 55.8 0.4 1 619 86 86 ASP CB C 44.1 0.4 1 620 86 86 ASP N N 119 0.4 1 621 87 87 THR H H 9.105 0.02 1 622 87 87 THR HA H 4.9 0.02 1 623 87 87 THR HB H 3.81 0.02 1 624 87 87 THR C C 172.93 0.4 1 625 87 87 THR CA C 61.6 0.4 1 626 87 87 THR CB C 72.34 0.4 1 627 87 87 THR N N 115.1 0.4 1 628 88 88 VAL H H 9.394 0.02 1 629 88 88 VAL HA H 5.4 0.02 1 630 88 88 VAL HB H 1.8 0.02 1 631 88 88 VAL C C 170.41 0.4 1 632 88 88 VAL CA C 59.21 0.4 1 633 88 88 VAL CB C 35.11 0.4 1 634 88 88 VAL N N 127.4 0.4 1 635 89 89 THR H H 9.183 0.02 1 636 89 89 THR HA H 5.2 0.02 1 637 89 89 THR HB H 3.74 0.02 1 638 89 89 THR C C 171.5 0.4 1 639 89 89 THR CA C 61.56 0.4 1 640 89 89 THR CB C 70.62 0.4 1 641 89 89 THR N N 124.8 0.4 1 642 90 90 VAL H H 9.189 0.02 1 643 90 90 VAL HA H 4.87 0.02 1 644 90 90 VAL HB H 1.78 0.02 1 645 90 90 VAL C C 171.08 0.4 1 646 90 90 VAL CA C 60.88 0.4 1 647 90 90 VAL CB C 34.05 0.4 1 648 90 90 VAL N N 127.3 0.4 1 649 91 91 GLU H H 8.477 0.02 1 650 91 91 GLU HA H 5.35 0.02 1 651 91 91 GLU HB2 H 1.80 0.02 2 652 91 91 GLU HB3 H 1.83 0.02 2 653 91 91 GLU CA C 53.58 0.4 1 654 91 91 GLU CB C 34.04 0.4 1 655 91 91 GLU N N 127.2 0.4 1 656 92 92 GLY H H 8.43 0.02 1 657 92 92 GLY C C 169.41 0.4 1 658 92 92 GLY CA C 44.62 0.4 1 659 92 92 GLY N N 110.3 0.4 1 660 93 93 GLN H H 8.609 0.02 1 661 93 93 GLN HA H 5.47 0.02 1 662 93 93 GLN HB2 H 2.03 0.02 2 663 93 93 GLN HB3 H 1.94 0.02 2 664 93 93 GLN C C 173.02 0.4 1 665 93 93 GLN CA C 54.16 0.4 1 666 93 93 GLN CB C 33 0.4 1 667 93 93 GLN N N 118.2 0.4 1 668 94 94 LEU H H 8.558 0.02 1 669 94 94 LEU HA H 4 0.02 1 670 94 94 LEU HB2 H 1.35 0.02 2 671 94 94 LEU HB3 H 1.12 0.02 2 672 94 94 LEU C C 174.93 0.4 1 673 94 94 LEU CA C 54.97 0.4 1 674 94 94 LEU CB C 43.09 0.4 1 675 94 94 LEU N N 124.9 0.4 1 676 95 95 GLU H H 8.433 0.02 1 677 95 95 GLU HA H 4.18 0.02 1 678 95 95 GLU HB2 H 1.9 0.02 2 679 95 95 GLU HB3 H 1.83 0.02 2 680 95 95 GLU C C 174.82 0.4 1 681 95 95 GLU CA C 56.54 0.4 1 682 95 95 GLU CB C 30.61 0.4 1 683 95 95 GLU N N 123.9 0.4 1 684 96 96 GLY H H 8.45 0.02 1 685 96 96 GLY HA2 H 3.83 0.02 1 686 96 96 GLY HA3 H 3.83 0.02 1 687 96 96 GLY C C 172.8 0.4 1 688 96 96 GLY CA C 45.55 0.4 1 689 96 96 GLY N N 110.6 0.4 1 690 97 97 GLY H H 8.284 0.02 1 691 97 97 GLY HA2 H 3.85 0.02 1 692 97 97 GLY HA3 H 3.85 0.02 1 693 97 97 GLY C C 172.38 0.4 1 694 97 97 GLY CA C 45.4 0.4 1 695 97 97 GLY N N 109 0.4 1 696 98 98 SER H H 8.13 0.02 1 697 98 98 SER HA H 4.28 0.02 1 698 98 98 SER HB2 H 3.76 0.02 2 699 98 98 SER HB3 H 3.71 0.02 2 700 98 98 SER CA C 58.5 0.4 1 701 98 98 SER CB C 63.7 0.4 1 702 98 98 SER N N 115.3 0.4 1 703 99 99 LEU H H 8.201 0.02 1 704 99 99 LEU HA H 4.11 0.02 1 705 99 99 LEU HB2 H 1.43 0.02 1 706 99 99 LEU HB3 H 1.43 0.02 1 707 99 99 LEU CA C 55.34 0.4 1 708 99 99 LEU CB C 42.14 0.4 1 709 99 99 LEU N N 123.6 0.4 1 710 100 100 GLU H H 8.085 0.02 1 711 100 100 GLU HA H 3.99 0.02 1 712 100 100 GLU HB2 H 1.72 0.02 1 713 100 100 GLU HB3 H 1.72 0.02 1 714 100 100 GLU CA C 56.67 0.4 1 715 100 100 GLU CB C 30.13 0.4 1 716 100 100 GLU N N 120.3 0.4 1 717 101 101 HIS H H 8.156 0.02 1 718 101 101 HIS HA H 4.49 0.02 1 719 101 101 HIS HB2 H 2.95 0.02 2 720 101 101 HIS HB3 H 3.03 0.02 2 721 101 101 HIS CA C 55.3 0.4 1 722 101 101 HIS CB C 29.14 0.4 1 723 101 101 HIS N N 118.9 0.4 1 724 102 102 HIS H H 8.349 0.02 1 725 102 102 HIS CA C 55.61 0.4 1 726 102 102 HIS CB C 29.7 0.4 1 727 102 102 HIS N N 119.4 0.4 1 728 103 103 HIS H H 8.151 0.02 1 729 103 103 HIS CA C 57.1 0.4 1 730 103 103 HIS CB C 30.1 0.4 1 731 103 103 HIS N N 125.3 0.4 1 stop_ save_