data_18389 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure, dynamics and binding studies of CtCBM11 ; _BMRB_accession_number 18389 _BMRB_flat_file_name bmr18389.str _Entry_type original _Submission_date 2012-04-11 _Accession_date 2012-04-11 _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 Viegas Aldino . . 2 Cabrita Eurico J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 848 "13C chemical shifts" 619 "15N chemical shifts" 173 "T1 relaxation values" 149 "T2 relaxation values" 149 "order parameters" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-16 update BMRB 'update entry citation' 2013-02-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18388 'at 25 C' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure, dynamics and binding studies of a family 11 carbohydrate-binding module from Clostridium thermocellum (CtCBM11).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23356867 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Viegas Aldino . . 2 Sardinha Joao . . 3 Freire Filipe . . 4 Duarte Daniel F. . 5 Carvalho Ana L. . 6 Fontes 'Carlos M G A' . . 7 Romao Maria J. . 8 Macedo Anjos L. . 9 Cabrita Eurico J. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 451 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 289 _Page_last 300 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CtCBM11 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CtCBM11 $CtCBM11 'CALCIUM ION_1' $entity_CA 'CALCIUM ION_2' $entity_CA 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_CtCBM11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CtCBM11 _Molecular_mass 18963.230 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 172 _Mol_residue_sequence ; MASAVGEKMLDDFEGVLNWG SYSGEGAKVSTKIVSGKTGN GMEVSYTGTTDGYWGTVYSL PDGDWSKWLKISFDIKSVDG SANEIRFMIAEKSINGVGDG EHWVYSITPDSSWKTIEIPF SSFRRRLDYQPPGQDMSGTL DLDNIDSIHFMYANNKSGKF VVDNIKLIGALE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 ALA 5 VAL 6 GLY 7 GLU 8 LYS 9 MET 10 LEU 11 ASP 12 ASP 13 PHE 14 GLU 15 GLY 16 VAL 17 LEU 18 ASN 19 TRP 20 GLY 21 SER 22 TYR 23 SER 24 GLY 25 GLU 26 GLY 27 ALA 28 LYS 29 VAL 30 SER 31 THR 32 LYS 33 ILE 34 VAL 35 SER 36 GLY 37 LYS 38 THR 39 GLY 40 ASN 41 GLY 42 MET 43 GLU 44 VAL 45 SER 46 TYR 47 THR 48 GLY 49 THR 50 THR 51 ASP 52 GLY 53 TYR 54 TRP 55 GLY 56 THR 57 VAL 58 TYR 59 SER 60 LEU 61 PRO 62 ASP 63 GLY 64 ASP 65 TRP 66 SER 67 LYS 68 TRP 69 LEU 70 LYS 71 ILE 72 SER 73 PHE 74 ASP 75 ILE 76 LYS 77 SER 78 VAL 79 ASP 80 GLY 81 SER 82 ALA 83 ASN 84 GLU 85 ILE 86 ARG 87 PHE 88 MET 89 ILE 90 ALA 91 GLU 92 LYS 93 SER 94 ILE 95 ASN 96 GLY 97 VAL 98 GLY 99 ASP 100 GLY 101 GLU 102 HIS 103 TRP 104 VAL 105 TYR 106 SER 107 ILE 108 THR 109 PRO 110 ASP 111 SER 112 SER 113 TRP 114 LYS 115 THR 116 ILE 117 GLU 118 ILE 119 PRO 120 PHE 121 SER 122 SER 123 PHE 124 ARG 125 ARG 126 ARG 127 LEU 128 ASP 129 TYR 130 GLN 131 PRO 132 PRO 133 GLY 134 GLN 135 ASP 136 MET 137 SER 138 GLY 139 THR 140 LEU 141 ASP 142 LEU 143 ASP 144 ASN 145 ILE 146 ASP 147 SER 148 ILE 149 HIS 150 PHE 151 MET 152 TYR 153 ALA 154 ASN 155 ASN 156 LYS 157 SER 158 GLY 159 LYS 160 PHE 161 VAL 162 VAL 163 ASP 164 ASN 165 ILE 166 LYS 167 LEU 168 ILE 169 GLY 170 ALA 171 LEU 172 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 18388 CtCBM11 100.00 172 100.00 100.00 1.80e-119 PDB 1V0A "Family 11 Carbohydrate-Binding Module Of Cellulosomal Cellulase Lic26a-Cel5e Of Clostridium Thermocellum" 99.42 178 97.08 97.08 1.24e-113 PDB 2LRO "Solution Structure, Dynamics And Binding Studies Of Ctcbm11" 100.00 172 100.00 100.00 1.80e-119 PDB 2LRP "Solution Structure, Dynamics And Binding Studies Of Ctcbm11" 100.00 172 100.00 100.00 1.80e-119 EMBL CCF82162 "endoglucanase H [Ruminiclostridium thermocellum]" 98.84 900 98.24 98.82 6.80e-108 EMBL CDG36137 "Endoglucanase H [Ruminiclostridium thermocellum BC1]" 98.84 900 98.24 98.82 6.87e-108 GB AAA23225 "cellulase precursor (EC 3.2.1.4) [Ruminiclostridium thermocellum]" 98.84 900 98.24 98.82 6.80e-108 GB ABN52701 "glycoside hydrolase family 5 [Ruminiclostridium thermocellum ATCC 27405]" 98.84 900 98.24 98.82 6.80e-108 GB ADU75267 "glycoside hydrolase family 5 [Ruminiclostridium thermocellum DSM 1313]" 98.84 900 98.24 98.82 6.87e-108 GB AFN85449 "CBM11-GOOX fusion protein, partial [synthetic construct]" 97.09 662 100.00 100.00 1.27e-110 GB AFN85452 "GOOX-CBM11 fusion protein, partial [synthetic construct]" 97.09 643 100.00 100.00 7.51e-111 REF WP_003517826 "endoglucanase [Ruminiclostridium thermocellum]" 98.84 900 98.24 98.82 6.87e-108 REF WP_011838089 "endoglucanase [Ruminiclostridium thermocellum]" 98.84 900 98.24 98.82 6.80e-108 SP P16218 "RecName: Full=Endoglucanase H; AltName: Full=Cellulase H; AltName: Full=Endo-1,4-beta-glucanase H; Short=EgH; Flags: Precursor" 98.84 900 98.24 98.82 6.80e-108 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CtCBM11 'Clostridium thermocellum' 1515 Bacteria . Clostridium thermocellum 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 $CtCBM11 'recombinant technology' . Escherichia coli . pET-21-a 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 $CtCBM11 1 mM '[U-13C; U-15N]' 'potassium phosphate' 0.75 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.75 . mM pH 7.5 . pH pressure 1 . atm temperature 323 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ref _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $ref _Mol_system_component_name CtCBM11 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA H H 9.577 0.02 1 2 2 2 ALA HA H 4.284 0.02 1 3 2 2 ALA HB H 1.271 0.02 . 4 2 2 ALA C C 174.144 0.30 1 5 2 2 ALA CA C 48.383 0.30 1 6 2 2 ALA CB C 19.829 0.30 1 7 2 2 ALA N N 119.048 0.30 1 8 3 3 SER H H 8.152 0.02 1 9 3 3 SER C C 173.04 0.30 1 10 3 3 SER N N 114.278 0.30 1 11 6 6 GLY H H 8.75 0.02 1 12 6 6 GLY HA2 H 4.155 0.02 2 13 6 6 GLY HA3 H 4.269 0.02 2 14 6 6 GLY C C 170.686 0.30 1 15 6 6 GLY CA C 43.313 0.30 1 16 6 6 GLY N N 112.362 0.30 1 17 7 7 GLU H H 8.078 0.02 1 18 7 7 GLU HA H 5.429 0.02 1 19 7 7 GLU HB2 H 1.992 0.02 2 20 7 7 GLU HB3 H 2.146 0.02 2 21 7 7 GLU HG2 H 2.171 0.02 2 22 7 7 GLU HG3 H 2.328 0.02 2 23 7 7 GLU C C 172.744 0.30 1 24 7 7 GLU CA C 52.248 0.30 1 25 7 7 GLU CB C 31.17 0.30 1 26 7 7 GLU CG C 33.081 0.30 1 27 7 7 GLU N N 117.722 0.30 1 28 8 8 LYS H H 8.434 0.02 1 29 8 8 LYS HA H 4.539 0.02 1 30 8 8 LYS HB2 H 0.899 0.02 2 31 8 8 LYS HB3 H 0.899 0.02 2 32 8 8 LYS HG2 H 0.999 0.02 2 33 8 8 LYS HG3 H 1.377 0.02 2 34 8 8 LYS HD2 H 1.5 0.02 2 35 8 8 LYS HD3 H 1.735 0.02 2 36 8 8 LYS HE2 H 3.103 0.02 2 37 8 8 LYS HE3 H 3.103 0.02 2 38 8 8 LYS C C 171.963 0.30 1 39 8 8 LYS CA C 52.565 0.30 1 40 8 8 LYS CB C 33.185 0.30 1 41 8 8 LYS CG C 22.248 0.30 1 42 8 8 LYS CD C 27.08 0.30 1 43 8 8 LYS CE C 39.907 0.30 1 44 8 8 LYS N N 122.832 0.30 1 45 9 9 MET H H 8.984 0.02 1 46 9 9 MET HA H 4.536 0.02 1 47 9 9 MET HB2 H 2.114 0.02 2 48 9 9 MET HB3 H 2.248 0.02 2 49 9 9 MET HG2 H 2.805 0.02 2 50 9 9 MET HG3 H 2.805 0.02 2 51 9 9 MET C C 172.911 0.30 1 52 9 9 MET CA C 53.012 0.30 1 53 9 9 MET CB C 28.376 0.30 1 54 9 9 MET CG C 29.492 0.30 1 55 9 9 MET N N 128.562 0.30 1 56 10 10 LEU H H 9.751 0.02 1 57 10 10 LEU HA H 4.664 0.02 1 58 10 10 LEU HB2 H 1.444 0.02 2 59 10 10 LEU HB3 H 1.815 0.02 2 60 10 10 LEU HG H 1.686 0.02 1 61 10 10 LEU HD1 H 1.008 0.02 . 62 10 10 LEU HD2 H 0.861 0.02 . 63 10 10 LEU C C 174.887 0.30 1 64 10 10 LEU CA C 53.213 0.30 1 65 10 10 LEU CB C 40.399 0.30 1 66 10 10 LEU CG C 24.215 0.30 1 67 10 10 LEU CD1 C 20.559 0.30 2 68 10 10 LEU N N 129.881 0.30 1 69 11 11 ASP H H 8.11 0.02 1 70 11 11 ASP HA H 4.723 0.02 1 71 11 11 ASP HB2 H 2.402 0.02 2 72 11 11 ASP HB3 H 2.531 0.02 2 73 11 11 ASP C C 170.836 0.30 1 74 11 11 ASP CA C 53.583 0.30 1 75 11 11 ASP CB C 40.219 0.30 1 76 11 11 ASP N N 115.516 0.30 1 77 12 12 ASP H H 8.053 0.02 1 78 12 12 ASP HA H 4.851 0.02 1 79 12 12 ASP HB2 H 3.014 0.02 2 80 12 12 ASP HB3 H 3.014 0.02 2 81 12 12 ASP C C 175.055 0.30 1 82 12 12 ASP CA C 50.31 0.30 1 83 12 12 ASP CB C 38.195 0.30 1 84 12 12 ASP N N 124.144 0.30 1 85 13 13 PHE H H 9.327 0.02 1 86 13 13 PHE HA H 4.272 0.02 1 87 13 13 PHE HB2 H 3.35 0.02 2 88 13 13 PHE HB3 H 3.229 0.02 2 89 13 13 PHE C C 171.96 0.30 1 90 13 13 PHE CA C 58.913 0.30 1 91 13 13 PHE CB C 32.175 0.30 1 92 13 13 PHE N N 117.584 0.30 1 93 14 14 GLU H H 8.165 0.02 1 94 14 14 GLU HA H 5.049 0.02 1 95 14 14 GLU HB2 H 1.893 0.02 2 96 14 14 GLU HB3 H 2.483 0.02 2 97 14 14 GLU HG2 H 2.367 0.02 2 98 14 14 GLU HG3 H 2.508 0.02 2 99 14 14 GLU C C 175.3 0.30 1 100 14 14 GLU CA C 51.981 0.30 1 101 14 14 GLU CB C 24.994 0.30 1 102 14 14 GLU CG C 32.182 0.30 1 103 14 14 GLU N N 113.122 0.30 1 104 15 15 GLY H H 8.117 0.02 1 105 15 15 GLY HA2 H 3.871 0.02 2 106 15 15 GLY HA3 H 4.687 0.02 2 107 15 15 GLY C C 171.609 0.30 1 108 15 15 GLY CA C 41.854 0.30 1 109 15 15 GLY N N 110.108 0.30 1 110 16 16 VAL H H 8.19 0.02 1 111 16 16 VAL HA H 4.271 0.02 1 112 16 16 VAL HB H 2.264 0.02 1 113 16 16 VAL HG1 H 1.142 0.02 . 114 16 16 VAL HG2 H 1.109 0.02 . 115 16 16 VAL C C 173.203 0.30 1 116 16 16 VAL CA C 59.283 0.30 1 117 16 16 VAL CB C 30.201 0.30 1 118 16 16 VAL CG1 C 18.655 0.30 2 119 16 16 VAL CG2 C 17.608 0.30 2 120 16 16 VAL N N 121.792 0.30 1 121 17 17 LEU H H 8.5 0.02 1 122 17 17 LEU HA H 4.898 0.02 1 123 17 17 LEU HB2 H 1.73 0.02 2 124 17 17 LEU HB3 H 2.24 0.02 2 125 17 17 LEU HG H 1.925 0.02 1 126 17 17 LEU HD1 H 1.202 0.02 . 127 17 17 LEU HD2 H 1.396 0.02 . 128 17 17 LEU C C 174.685 0.30 1 129 17 17 LEU CA C 52.798 0.30 1 130 17 17 LEU CB C 39.136 0.30 1 131 17 17 LEU CG C 25.569 0.30 1 132 17 17 LEU CD1 C 23.334 0.30 2 133 17 17 LEU CD2 C 21.652 0.30 2 134 17 17 LEU N N 124.682 0.30 1 135 18 18 ASN H H 9.956 0.02 1 136 18 18 ASN HA H 5.147 0.02 1 137 18 18 ASN HB2 H 2.487 0.02 2 138 18 18 ASN HB3 H 2.746 0.02 2 139 18 18 ASN HD21 H 7.39 0.02 2 140 18 18 ASN HD22 H 6.81 0.02 2 141 18 18 ASN C C 171.583 0.30 1 142 18 18 ASN CA C 50.977 0.30 1 143 18 18 ASN CB C 37.143 0.30 1 144 18 18 ASN CG C 174.017 0.30 1 145 18 18 ASN N N 127.589 0.30 1 146 18 18 ASN ND2 N 112.589 0.30 1 147 19 19 TRP H H 7.057 0.02 1 148 19 19 TRP HA H 5.058 0.02 1 149 19 19 TRP HB2 H 3.052 0.02 2 150 19 19 TRP HB3 H 3.676 0.02 2 151 19 19 TRP HD1 H 7.628 0.02 1 152 19 19 TRP HE1 H 10.919 0.02 1 153 19 19 TRP HZ2 H 7.495 0.02 1 154 19 19 TRP C C 174.918 0.30 1 155 19 19 TRP CA C 55.376 0.30 1 156 19 19 TRP CB C 27.4 0.30 1 157 19 19 TRP N N 119.913 0.30 1 158 19 19 TRP NE1 N 134.164 0.30 1 159 20 20 GLY H H 9.622 0.02 1 160 20 20 GLY HA2 H 4.149 0.02 2 161 20 20 GLY HA3 H 4.953 0.02 2 162 20 20 GLY C C 171.436 0.30 1 163 20 20 GLY CA C 40.94 0.30 1 164 20 20 GLY N N 112.934 0.30 1 165 21 21 SER H H 8.899 0.02 1 166 21 21 SER HA H 5.686 0.02 1 167 21 21 SER HB2 H 4.143 0.02 2 168 21 21 SER HB3 H 4.222 0.02 2 169 21 21 SER C C 170.314 0.30 1 170 21 21 SER CA C 55.911 0.30 1 171 21 21 SER CB C 64.07 0.30 1 172 21 21 SER N N 114.752 0.30 1 173 22 22 TYR H H 8.807 0.02 1 174 22 22 TYR HA H 5.3 0.02 1 175 22 22 TYR HB2 H 3.289 0.02 2 176 22 22 TYR HB3 H 3.368 0.02 2 177 22 22 TYR C C 170.76 0.30 1 178 22 22 TYR CA C 53.65 0.30 1 179 22 22 TYR CB C 37.824 0.30 1 180 22 22 TYR N N 118.001 0.30 1 181 23 23 SER H H 8.435 0.02 1 182 23 23 SER HA H 4.912 0.02 1 183 23 23 SER HB2 H 4.373 0.02 2 184 23 23 SER HB3 H 4.373 0.02 2 185 23 23 SER C C 169.918 0.30 1 186 23 23 SER CA C 55.664 0.30 1 187 23 23 SER CB C 62.361 0.30 1 188 23 23 SER N N 109.826 0.30 1 189 24 24 GLY H H 7.339 0.02 1 190 24 24 GLY HA2 H 3.613 0.02 2 191 24 24 GLY HA3 H 4.41 0.02 2 192 24 24 GLY C C 170.24 0.30 1 193 24 24 GLY CA C 42.767 0.30 1 194 24 24 GLY N N 103.788 0.30 1 195 25 25 GLU H H 8.962 0.02 1 196 25 25 GLU HA H 4.109 0.02 1 197 25 25 GLU HB2 H 1.958 0.02 2 198 25 25 GLU HB3 H 2.312 0.02 2 199 25 25 GLU HG2 H 2.36 0.02 2 200 25 25 GLU HG3 H 2.563 0.02 2 201 25 25 GLU C C 173.683 0.30 1 202 25 25 GLU CA C 53.687 0.30 1 203 25 25 GLU CB C 25.146 0.30 1 204 25 25 GLU CG C 33.198 0.30 1 205 25 25 GLU N N 116.42 0.30 1 206 26 26 GLY H H 8.483 0.02 1 207 26 26 GLY HA2 H 3.678 0.02 2 208 26 26 GLY HA3 H 4.397 0.02 2 209 26 26 GLY C C 171.638 0.30 1 210 26 26 GLY CA C 43.173 0.30 1 211 26 26 GLY N N 106.66 0.30 1 212 27 27 ALA H H 7.182 0.02 1 213 27 27 ALA HA H 4.647 0.02 1 214 27 27 ALA HB H 1.741 0.02 . 215 27 27 ALA C C 174.232 0.30 1 216 27 27 ALA CA C 49.563 0.30 1 217 27 27 ALA CB C 17.538 0.30 1 218 27 27 ALA N N 123.407 0.30 1 219 28 28 LYS H H 8.65 0.02 1 220 28 28 LYS HA H 4.892 0.02 1 221 28 28 LYS HB2 H 1.687 0.02 2 222 28 28 LYS HB3 H 1.896 0.02 2 223 28 28 LYS HG2 H 1.442 0.02 2 224 28 28 LYS HG3 H 1.442 0.02 2 225 28 28 LYS HD2 H 1.762 0.02 2 226 28 28 LYS HD3 H 1.762 0.02 2 227 28 28 LYS HE2 H 3.108 0.02 2 228 28 28 LYS HE3 H 3.108 0.02 2 229 28 28 LYS C C 171.365 0.30 1 230 28 28 LYS CA C 52.419 0.30 1 231 28 28 LYS CB C 34.544 0.30 1 232 28 28 LYS CG C 21.884 0.30 1 233 28 28 LYS CD C 26.505 0.30 1 234 28 28 LYS CE C 39.802 0.30 1 235 28 28 LYS N N 117.59 0.30 1 236 29 29 VAL H H 8.327 0.02 1 237 29 29 VAL HA H 5.241 0.02 1 238 29 29 VAL HB H 2.175 0.02 1 239 29 29 VAL HG1 H 0.892 0.02 . 240 29 29 VAL HG2 H 1.236 0.02 . 241 29 29 VAL C C 169.809 0.30 1 242 29 29 VAL CA C 57.083 0.30 1 243 29 29 VAL CB C 31.475 0.30 1 244 29 29 VAL CG1 C 20.375 0.30 2 245 29 29 VAL CG2 C 16.98 0.30 2 246 29 29 VAL N N 118.148 0.30 1 247 30 30 SER H H 8.797 0.02 1 248 30 30 SER HA H 4.993 0.02 1 249 30 30 SER HB2 H 3.884 0.02 2 250 30 30 SER HB3 H 3.884 0.02 2 251 30 30 SER C C 170.354 0.30 1 252 30 30 SER CA C 54.438 0.30 1 253 30 30 SER CB C 63.262 0.30 1 254 30 30 SER N N 120.964 0.30 1 255 31 31 THR H H 8.384 0.02 1 256 31 31 THR HA H 5.618 0.02 1 257 31 31 THR HB H 4.138 0.02 1 258 31 31 THR HG2 H 1.299 0.02 . 259 31 31 THR C C 171.857 0.30 1 260 31 31 THR CA C 56.212 0.30 1 261 31 31 THR CB C 69.719 0.30 1 262 31 31 THR CG2 C 19.699 0.30 1 263 31 31 THR N N 112.97 0.30 1 264 32 32 LYS H H 8.53 0.02 1 265 32 32 LYS HA H 4.726 0.02 1 266 32 32 LYS HB2 H 1.929 0.02 2 267 32 32 LYS HB3 H 1.827 0.02 2 268 32 32 LYS HG2 H 1.377 0.02 2 269 32 32 LYS HG3 H 1.505 0.02 2 270 32 32 LYS HD2 H 1.697 0.02 2 271 32 32 LYS HD3 H 1.697 0.02 2 272 32 32 LYS HE2 H 2.994 0.02 2 273 32 32 LYS HE3 H 2.994 0.02 2 274 32 32 LYS C C 171.734 0.30 1 275 32 32 LYS CA C 52.973 0.30 1 276 32 32 LYS CB C 34.094 0.30 1 277 32 32 LYS CG C 21.514 0.30 1 278 32 32 LYS CD C 26.703 0.30 1 279 32 32 LYS CE C 39.498 0.30 1 280 32 32 LYS N N 119.71 0.30 1 281 33 33 ILE H H 8.669 0.02 1 282 33 33 ILE HA H 4.974 0.02 1 283 33 33 ILE HB H 2.145 0.02 1 284 33 33 ILE HG12 H 1.829 0.02 2 285 33 33 ILE HG13 H 1.665 0.02 2 286 33 33 ILE HG2 H 1.205 0.02 . 287 33 33 ILE HD1 H 1.083 0.02 . 288 33 33 ILE C C 173.578 0.30 1 289 33 33 ILE CA C 57.439 0.30 1 290 33 33 ILE CB C 33.463 0.30 1 291 33 33 ILE CG1 C 24.646 0.30 1 292 33 33 ILE CG2 C 15.026 0.30 1 293 33 33 ILE CD1 C 8.052 0.30 1 294 33 33 ILE N N 124.276 0.30 1 295 34 34 VAL H H 8.463 0.02 1 296 34 34 VAL HA H 4.867 0.02 1 297 34 34 VAL HB H 2.488 0.02 1 298 34 34 VAL HG1 H 0.891 0.02 . 299 34 34 VAL HG2 H 0.772 0.02 . 300 34 34 VAL C C 172.702 0.30 1 301 34 34 VAL CA C 56.659 0.30 1 302 34 34 VAL CB C 33.909 0.30 1 303 34 34 VAL CG1 C 19.852 0.30 2 304 34 34 VAL CG2 C 16.616 0.30 2 305 34 34 VAL N N 121.698 0.30 1 306 35 35 SER H H 8.271 0.02 1 307 35 35 SER HA H 4.59 0.02 1 308 35 35 SER HB2 H 4.02 0.02 2 309 35 35 SER HB3 H 4.146 0.02 2 310 35 35 SER CA C 58.345 0.30 1 311 35 35 SER CB C 60.619 0.30 1 312 35 35 SER N N 115.704 0.30 1 313 36 36 GLY H H 9.267 0.02 1 314 36 36 GLY HA2 H 3.029 0.02 2 315 36 36 GLY HA3 H 4.537 0.02 2 316 36 36 GLY C C 170.257 0.30 1 317 36 36 GLY CA C 40.698 0.30 1 318 36 36 GLY N N 113.97 0.30 1 319 37 37 LYS H H 8.484 0.02 1 320 37 37 LYS HA H 3.355 0.02 1 321 37 37 LYS HB2 H -0.357 0.02 2 322 37 37 LYS HB3 H 1.068 0.02 2 323 37 37 LYS HG2 H 0.521 0.02 2 324 37 37 LYS HG3 H 0.931 0.02 2 325 37 37 LYS HD2 H 0.7 0.02 2 326 37 37 LYS HD3 H 0.905 0.02 2 327 37 37 LYS HE2 H 2.728 0.02 2 328 37 37 LYS HE3 H 2.728 0.02 2 329 37 37 LYS C C 174.912 0.30 1 330 37 37 LYS CA C 55.555 0.30 1 331 37 37 LYS CB C 29.409 0.30 1 332 37 37 LYS CG C 21.599 0.30 1 333 37 37 LYS CD C 25.266 0.30 1 334 37 37 LYS CE C 39.713 0.30 1 335 37 37 LYS N N 129.227 0.30 1 336 38 38 THR H H 7.549 0.02 1 337 38 38 THR HA H 4.398 0.02 1 338 38 38 THR HB H 4.265 0.02 1 339 38 38 THR HG2 H 1.196 0.02 . 340 38 38 THR C C 171.818 0.30 1 341 38 38 THR CA C 57.223 0.30 1 342 38 38 THR CB C 67.805 0.30 1 343 38 38 THR CG2 C 19.541 0.30 1 344 38 38 THR N N 109.924 0.30 1 345 40 40 ASN H H 10.958 0.02 1 346 40 40 ASN HA H 5.523 0.02 1 347 40 40 ASN HB2 H 3.009 0.02 2 348 40 40 ASN HB3 H 3.222 0.02 2 349 40 40 ASN HD21 H 7.563 0.02 2 350 40 40 ASN HD22 H 6.958 0.02 2 351 40 40 ASN C C 173.717 0.30 1 352 40 40 ASN CA C 50.322 0.30 1 353 40 40 ASN CB C 38.188 0.30 1 354 40 40 ASN CG C 173.598 0.30 1 355 40 40 ASN N N 129.674 0.30 1 356 40 40 ASN ND2 N 112.337 0.30 1 357 41 41 GLY H H 9.674 0.02 1 358 41 41 GLY HA2 H 3.32 0.02 2 359 41 41 GLY HA3 H 4.527 0.02 2 360 41 41 GLY C C 166.652 0.30 1 361 41 41 GLY CA C 41.711 0.30 1 362 41 41 GLY N N 111.261 0.30 1 363 42 42 MET H H 7.55 0.02 1 364 42 42 MET HA H 4.849 0.02 1 365 42 42 MET HB2 H 0.951 0.02 2 366 42 42 MET HB3 H 0.951 0.02 2 367 42 42 MET HG2 H 1.744 0.02 2 368 42 42 MET HG3 H 1.826 0.02 2 369 42 42 MET C C 171.154 0.30 1 370 42 42 MET CA C 51.503 0.30 1 371 42 42 MET CB C 33.293 0.30 1 372 42 42 MET CG C 28.483 0.30 1 373 42 42 MET N N 119.165 0.30 1 374 43 43 GLU H H 9.355 0.02 1 375 43 43 GLU HA H 4.866 0.02 1 376 43 43 GLU HB2 H 1.912 0.02 2 377 43 43 GLU HB3 H 2.037 0.02 2 378 43 43 GLU HG2 H 1.778 0.02 2 379 43 43 GLU HG3 H 1.606 0.02 2 380 43 43 GLU C C 172.612 0.30 1 381 43 43 GLU CA C 51.679 0.30 1 382 43 43 GLU CB C 30.396 0.30 1 383 43 43 GLU CG C 35.085 0.30 1 384 43 43 GLU N N 128.221 0.30 1 385 44 44 VAL H H 9.002 0.02 1 386 44 44 VAL HA H 4.362 0.02 1 387 44 44 VAL HB H 0.296 0.02 1 388 44 44 VAL HG1 H 0.58 0.02 . 389 44 44 VAL HG2 H 0.425 0.02 . 390 44 44 VAL C C 171.752 0.30 1 391 44 44 VAL CA C 58.335 0.30 1 392 44 44 VAL CB C 28.95 0.30 1 393 44 44 VAL CG1 C 19.375 0.30 2 394 44 44 VAL CG2 C 18.631 0.30 2 395 44 44 VAL N N 131.011 0.30 1 396 45 45 SER H H 8.511 0.02 1 397 45 45 SER HA H 4.975 0.02 1 398 45 45 SER HB2 H 3.636 0.02 2 399 45 45 SER HB3 H 3.739 0.02 2 400 45 45 SER C C 170.5 0.30 1 401 45 45 SER CA C 53.547 0.30 1 402 45 45 SER CB C 61.65 0.30 1 403 45 45 SER N N 120.764 0.30 1 404 46 46 TYR H H 8.511 0.02 1 405 46 46 TYR HA H 5.275 0.02 1 406 46 46 TYR HB2 H 1.112 0.02 2 407 46 46 TYR HB3 H 1.112 0.02 2 408 46 46 TYR C C 171.644 0.30 1 409 46 46 TYR CA C 52.235 0.30 1 410 46 46 TYR CB C 37.465 0.30 1 411 46 46 TYR N N 123.478 0.30 1 412 47 47 THR H H 8.935 0.02 1 413 47 47 THR HA H 4.793 0.02 1 414 47 47 THR HB H 4.019 0.02 1 415 47 47 THR HG2 H 1.307 0.02 . 416 47 47 THR C C 171.614 0.30 1 417 47 47 THR CA C 58.267 0.30 1 418 47 47 THR CB C 68.82 0.30 1 419 47 47 THR CG2 C 18.763 0.30 1 420 47 47 THR N N 118.641 0.30 1 421 48 48 GLY H H 7.723 0.02 1 422 48 48 GLY HA2 H 3.923 0.02 2 423 48 48 GLY HA3 H 4.878 0.02 2 424 48 48 GLY C C 170.521 0.30 1 425 48 48 GLY CA C 42.076 0.30 1 426 48 48 GLY N N 112.467 0.30 1 427 49 49 THR H H 8.019 0.02 1 428 49 49 THR HA H 4.913 0.02 1 429 49 49 THR HB H 4.678 0.02 1 430 49 49 THR HG2 H 1.174 0.02 . 431 49 49 THR C C 172.529 0.30 1 432 49 49 THR CA C 57.385 0.30 1 433 49 49 THR CB C 69.609 0.30 1 434 49 49 THR CG2 C 20.329 0.30 1 435 49 49 THR N N 106.823 0.30 1 436 51 51 ASP H H 8.613 0.02 1 437 51 51 ASP HA H 5.004 0.02 1 438 51 51 ASP HB2 H 2.793 0.02 2 439 51 51 ASP HB3 H 3.043 0.02 2 440 51 51 ASP C C 172.913 0.30 1 441 51 51 ASP CA C 52.245 0.30 1 442 51 51 ASP CB C 38.77 0.30 1 443 51 51 ASP N N 118.095 0.30 1 444 52 52 GLY H H 7.651 0.02 1 445 52 52 GLY HA2 H 3.741 0.02 2 446 52 52 GLY HA3 H 4.366 0.02 2 447 52 52 GLY C C 169.748 0.30 1 448 52 52 GLY CA C 42.906 0.30 1 449 52 52 GLY N N 107.075 0.30 1 450 53 53 TYR H H 6.918 0.02 1 451 53 53 TYR HA H 3.621 0.02 1 452 53 53 TYR HB2 H 2.382 0.02 2 453 53 53 TYR HB3 H 2.49 0.02 2 454 53 53 TYR C C 169.219 0.30 1 455 53 53 TYR CA C 52.106 0.30 1 456 53 53 TYR CB C 39.03 0.30 1 457 53 53 TYR N N 112.556 0.30 1 458 54 54 TRP H H 6.406 0.02 1 459 54 54 TRP HA H 5.379 0.02 1 460 54 54 TRP HB2 H 3.142 0.02 2 461 54 54 TRP HB3 H 3.363 0.02 2 462 54 54 TRP HD1 H 7.114 0.02 1 463 54 54 TRP HE1 H 11.017 0.02 1 464 54 54 TRP HZ2 H 6.957 0.02 1 465 54 54 TRP C C 171.085 0.30 1 466 54 54 TRP CA C 52.26 0.30 1 467 54 54 TRP CB C 29.975 0.30 1 468 54 54 TRP N N 112.748 0.30 1 469 54 54 TRP NE1 N 133.422 0.30 1 470 55 55 GLY H H 8.689 0.02 1 471 55 55 GLY HA2 H 3.876 0.02 2 472 55 55 GLY HA3 H 4.93 0.02 2 473 55 55 GLY C C 168.023 0.30 1 474 55 55 GLY CA C 43.448 0.30 1 475 55 55 GLY N N 108.552 0.30 1 476 56 56 THR H H 9.518 0.02 1 477 56 56 THR HA H 5.868 0.02 1 478 56 56 THR HB H 4.431 0.02 1 479 56 56 THR HG2 H 1.664 0.02 . 480 56 56 THR C C 170.376 0.30 1 481 56 56 THR CA C 57.238 0.30 1 482 56 56 THR CB C 69.053 0.30 1 483 56 56 THR CG2 C 18.911 0.30 1 484 56 56 THR N N 113.376 0.30 1 485 57 57 VAL H H 8.956 0.02 1 486 57 57 VAL HA H 5.453 0.02 1 487 57 57 VAL HB H 1.843 0.02 1 488 57 57 VAL HG1 H 0.41 0.02 . 489 57 57 VAL HG2 H 1.071 0.02 . 490 57 57 VAL C C 169.082 0.30 1 491 57 57 VAL CA C 56.049 0.30 1 492 57 57 VAL CB C 33.347 0.30 1 493 57 57 VAL CG1 C 19.077 0.30 2 494 57 57 VAL CG2 C 15.029 0.30 2 495 57 57 VAL N N 123.361 0.30 1 496 58 58 TYR H H 8.641 0.02 1 497 58 58 TYR HA H 4.576 0.02 1 498 58 58 TYR HB2 H 0.146 0.02 2 499 58 58 TYR HB3 H 1.935 0.02 2 500 58 58 TYR C C 172.05 0.30 1 501 58 58 TYR CA C 51.582 0.30 1 502 58 58 TYR CB C 34.961 0.30 1 503 58 58 TYR N N 131.224 0.30 1 504 59 59 SER H H 8.217 0.02 1 505 59 59 SER HA H 4.304 0.02 1 506 59 59 SER HB2 H 3.688 0.02 2 507 59 59 SER HB3 H 3.839 0.02 2 508 59 59 SER C C 170.891 0.30 1 509 59 59 SER CA C 55.452 0.30 1 510 59 59 SER CB C 60.048 0.30 1 511 59 59 SER N N 123.126 0.30 1 512 60 60 LEU H H 7.838 0.02 1 513 60 60 LEU HA H 4.253 0.02 1 514 60 60 LEU HB2 H 1.391 0.02 2 515 60 60 LEU HB3 H 1.391 0.02 2 516 60 60 LEU HG H 1.632 0.02 1 517 60 60 LEU HD1 H 0.891 0.02 . 518 60 60 LEU HD2 H 0.861 0.02 . 519 60 60 LEU C C 173.994 0.30 1 520 60 60 LEU CA C 50.05 0.30 1 521 60 60 LEU CB C 39.357 0.30 1 522 60 60 LEU CG C 24.347 0.30 1 523 60 60 LEU CD1 C 21.274 0.30 2 524 60 60 LEU N N 126.809 0.30 1 525 61 61 PRO HA H 4.573 0.02 1 526 61 61 PRO HB2 H 2.163 0.02 2 527 61 61 PRO HB3 H 2.475 0.02 2 528 61 61 PRO HG2 H 2.275 0.02 2 529 61 61 PRO HG3 H 2.275 0.02 2 530 61 61 PRO HD2 H 3.956 0.02 2 531 61 61 PRO HD3 H 4.093 0.02 2 532 61 61 PRO C C 173.514 0.30 1 533 61 61 PRO CA C 61.252 0.30 1 534 61 61 PRO CB C 29.315 0.30 1 535 61 61 PRO CG C 24.663 0.30 1 536 61 61 PRO CD C 48.339 0.30 1 537 62 62 ASP H H 7.018 0.02 1 538 62 62 ASP HA H 4.839 0.02 1 539 62 62 ASP HB2 H 2.824 0.02 2 540 62 62 ASP HB3 H 2.873 0.02 2 541 62 62 ASP C C 172.949 0.30 1 542 62 62 ASP CA C 50.706 0.30 1 543 62 62 ASP CB C 40.031 0.30 1 544 62 62 ASP N N 115.943 0.30 1 545 63 63 GLY H H 8.417 0.02 1 546 63 63 GLY HA2 H 3.903 0.02 2 547 63 63 GLY HA3 H 4.118 0.02 2 548 63 63 GLY C C 170.273 0.30 1 549 63 63 GLY CA C 43.001 0.30 1 550 63 63 GLY N N 112.68 0.30 1 551 64 64 ASP H H 7.766 0.02 1 552 64 64 ASP HA H 5.293 0.02 1 553 64 64 ASP HB2 H 2.754 0.02 2 554 64 64 ASP HB3 H 3.289 0.02 2 555 64 64 ASP C C 174.354 0.30 1 556 64 64 ASP CA C 50.267 0.30 1 557 64 64 ASP CB C 37.34 0.30 1 558 64 64 ASP N N 115.221 0.30 1 559 65 65 TRP H H 9.687 0.02 1 560 65 65 TRP HA H 5.431 0.02 1 561 65 65 TRP HB2 H 3.275 0.02 2 562 65 65 TRP HB3 H 3.804 0.02 2 563 65 65 TRP HD1 H 6.841 0.02 1 564 65 65 TRP HE1 H 9.785 0.02 1 565 65 65 TRP HZ2 H 7.308 0.02 1 566 65 65 TRP C C 173.93 0.30 1 567 65 65 TRP CA C 52.044 0.30 1 568 65 65 TRP CB C 26.607 0.30 1 569 65 65 TRP N N 130.747 0.30 1 570 65 65 TRP NE1 N 125.117 0.30 1 571 66 66 SER H H 8.568 0.02 1 572 66 66 SER HA H 4.041 0.02 1 573 66 66 SER HB2 H 3.682 0.02 2 574 66 66 SER HB3 H 3.868 0.02 2 575 66 66 SER CA C 59.812 0.30 1 576 66 66 SER CB C 60.892 0.30 1 577 66 66 SER N N 114.151 0.30 1 578 68 68 TRP HD1 H 6.934 0.02 1 579 68 68 TRP HE1 H 10.254 0.02 1 580 68 68 TRP HZ2 H 7.451 0.02 1 581 68 68 TRP NE1 N 128.079 0.30 1 582 70 70 LYS H H 8.308 0.02 1 583 70 70 LYS HA H 4.398 0.02 1 584 70 70 LYS HB2 H 1.424 0.02 2 585 70 70 LYS HB3 H 1.502 0.02 2 586 70 70 LYS HG2 H 1.237 0.02 2 587 70 70 LYS HG3 H 1.237 0.02 2 588 70 70 LYS HD2 H 1.477 0.02 2 589 70 70 LYS HD3 H 1.526 0.02 2 590 70 70 LYS HE2 H 2.92 0.02 2 591 70 70 LYS HE3 H 2.92 0.02 2 592 70 70 LYS C C 170.03 0.30 1 593 70 70 LYS CA C 50.859 0.30 1 594 70 70 LYS CB C 34.956 0.30 1 595 70 70 LYS CG C 21.972 0.30 1 596 70 70 LYS CD C 28.247 0.30 1 597 70 70 LYS CE C 39.629 0.30 1 598 70 70 LYS N N 117.09 0.30 1 599 71 71 ILE H H 7.816 0.02 1 600 71 71 ILE HA H 5.214 0.02 1 601 71 71 ILE HB H 1.77 0.02 1 602 71 71 ILE HG12 H 1.361 0.02 . 603 71 71 ILE HG13 H 1.361 0.02 . 604 71 71 ILE HG2 H 1.333 0.02 . 605 71 71 ILE HD1 H 1.342 0.02 . 606 71 71 ILE C C 169.396 0.30 1 607 71 71 ILE CA C 55.333 0.30 1 608 71 71 ILE CB C 39.646 0.30 1 609 71 71 ILE CG1 C 26.71 0.30 1 610 71 71 ILE CG2 C 13.912 0.30 1 611 71 71 ILE CD1 C 13.203 0.30 1 612 71 71 ILE N N 118.764 0.30 1 613 72 72 SER H H 9.237 0.02 1 614 72 72 SER HA H 5.852 0.02 1 615 72 72 SER HB2 H 3.521 0.02 2 616 72 72 SER HB3 H 3.521 0.02 2 617 72 72 SER C C 170.208 0.30 1 618 72 72 SER CA C 52.457 0.30 1 619 72 72 SER CB C 64.125 0.30 1 620 72 72 SER N N 120.952 0.30 1 621 73 73 PHE H H 8.093 0.02 1 622 73 73 PHE HA H 5.371 0.02 1 623 73 73 PHE HB2 H 3.77 0.02 2 624 73 73 PHE HB3 H 3.368 0.02 2 625 73 73 PHE C C 170.381 0.30 1 626 73 73 PHE CA C 53.797 0.30 1 627 73 73 PHE CB C 38.572 0.30 1 628 73 73 PHE N N 117.161 0.30 1 629 74 74 ASP H H 8.993 0.02 1 630 74 74 ASP HA H 6.154 0.02 1 631 74 74 ASP HB2 H 2.483 0.02 2 632 74 74 ASP HB3 H 2.797 0.02 2 633 74 74 ASP C C 173.653 0.30 1 634 74 74 ASP CA C 50.896 0.30 1 635 74 74 ASP CB C 41.487 0.30 1 636 74 74 ASP N N 120.21 0.30 1 637 75 75 ILE H H 9.681 0.02 1 638 75 75 ILE HA H 6.253 0.02 1 639 75 75 ILE HB H 2.191 0.02 1 640 75 75 ILE HG12 H 0.736 0.02 2 641 75 75 ILE HG13 H 1.225 0.02 2 642 75 75 ILE HG2 H 1.061 0.02 . 643 75 75 ILE C C 171.229 0.30 1 644 75 75 ILE CA C 57.521 0.30 1 645 75 75 ILE CB C 41.521 0.30 1 646 75 75 ILE CG1 C 13.16 0.30 1 647 75 75 ILE CG2 C 27.025 0.30 1 648 75 75 ILE N N 121.051 0.30 1 649 76 76 LYS H H 8.454 0.02 1 650 76 76 LYS HA H 4.831 0.02 1 651 76 76 LYS HB2 H 0.558 0.02 2 652 76 76 LYS HB3 H 0.806 0.02 2 653 76 76 LYS HG2 H 0.321 0.02 2 654 76 76 LYS HG3 H 0.514 0.02 2 655 76 76 LYS HD2 H 0.179 0.02 2 656 76 76 LYS HD3 H 0.66 0.02 2 657 76 76 LYS HE2 H 2.441 0.02 2 658 76 76 LYS HE3 H 2.53 0.02 2 659 76 76 LYS C C 172.283 0.30 1 660 76 76 LYS CA C 53.402 0.30 1 661 76 76 LYS CB C 32.722 0.30 1 662 76 76 LYS CG C 20.053 0.30 1 663 76 76 LYS CD C 25.718 0.30 1 664 76 76 LYS CE C 39.275 0.30 1 665 76 76 LYS N N 124.693 0.30 1 666 77 77 SER H H 9.236 0.02 1 667 77 77 SER HA H 4.816 0.02 1 668 77 77 SER HB2 H 3.646 0.02 2 669 77 77 SER HB3 H 3.872 0.02 2 670 77 77 SER C C 172.741 0.30 1 671 77 77 SER CA C 55.341 0.30 1 672 77 77 SER CB C 61.792 0.30 1 673 77 77 SER N N 118.916 0.30 1 674 78 78 VAL H H 8.132 0.02 1 675 78 78 VAL HA H 4.334 0.02 1 676 78 78 VAL HB H 1.998 0.02 1 677 78 78 VAL HG1 H 0.895 0.02 . 678 78 78 VAL HG2 H 0.769 0.02 . 679 78 78 VAL C C 172.941 0.30 1 680 78 78 VAL CA C 59.795 0.30 1 681 78 78 VAL CB C 30.268 0.30 1 682 78 78 VAL CG1 C 19.108 0.30 2 683 78 78 VAL CG2 C 18.468 0.30 2 684 78 78 VAL N N 120.723 0.30 1 685 79 79 ASP H H 8.19 0.02 1 686 79 79 ASP HA H 4.741 0.02 1 687 79 79 ASP HB2 H 2.561 0.02 2 688 79 79 ASP HB3 H 2.983 0.02 2 689 79 79 ASP C C 174.199 0.30 1 690 79 79 ASP CA C 51.112 0.30 1 691 79 79 ASP CB C 39.073 0.30 1 692 79 79 ASP N N 119.24 0.30 1 693 80 80 GLY H H 8.275 0.02 1 694 80 80 GLY HA2 H 3.748 0.02 2 695 80 80 GLY HA3 H 4.058 0.02 2 696 80 80 GLY C C 171.858 0.30 1 697 80 80 GLY CA C 43.103 0.30 1 698 80 80 GLY N N 108.323 0.30 1 699 81 81 SER H H 8.201 0.02 1 700 81 81 SER HA H 4.588 0.02 1 701 81 81 SER HB2 H 4.058 0.02 2 702 81 81 SER HB3 H 4.058 0.02 2 703 81 81 SER C C 171.588 0.30 1 704 81 81 SER CA C 55.552 0.30 1 705 81 81 SER CB C 61.91 0.30 1 706 81 81 SER N N 116.291 0.30 1 707 82 82 ALA H H 8.613 0.02 1 708 82 82 ALA HA H 4.962 0.02 1 709 82 82 ALA HB H 1.476 0.02 . 710 82 82 ALA C C 173.332 0.30 1 711 82 82 ALA CA C 49.079 0.30 1 712 82 82 ALA CB C 16.57 0.30 1 713 82 82 ALA N N 128.019 0.30 1 714 83 83 ASN H H 8.153 0.02 1 715 83 83 ASN HA H 5.062 0.02 1 716 83 83 ASN HB2 H 2.926 0.02 2 717 83 83 ASN HB3 H 2.926 0.02 2 718 83 83 ASN HD21 H 8.251 0.02 2 719 83 83 ASN HD22 H 7.876 0.02 2 720 83 83 ASN C C 170.848 0.30 1 721 83 83 ASN CA C 50.76 0.30 1 722 83 83 ASN CB C 38.789 0.30 1 723 83 83 ASN N N 119.651 0.30 1 724 83 83 ASN ND2 N 116.207 0.30 1 725 84 84 GLU H H 8.122 0.02 1 726 84 84 GLU HA H 4.712 0.02 1 727 84 84 GLU HB2 H 1.855 0.02 2 728 84 84 GLU HB3 H 1.989 0.02 2 729 84 84 GLU HG2 H 2.145 0.02 2 730 84 84 GLU HG3 H 2.28 0.02 2 731 84 84 GLU C C 171.647 0.30 1 732 84 84 GLU CA C 54.772 0.30 1 733 84 84 GLU CB C 28.701 0.30 1 734 84 84 GLU CG C 34.101 0.30 1 735 84 84 GLU N N 127.15 0.30 1 736 85 85 ILE H H 8.91 0.02 1 737 85 85 ILE HA H 4.633 0.02 1 738 85 85 ILE HB H 2.261 0.02 1 739 85 85 ILE HG12 H 0.992 0.02 2 740 85 85 ILE HG13 H 1.33 0.02 2 741 85 85 ILE HG2 H 1.175 0.02 . 742 85 85 ILE HD1 H 0.443 0.02 . 743 85 85 ILE C C 171.902 0.30 1 744 85 85 ILE CA C 58.031 0.30 1 745 85 85 ILE CB C 40.252 0.30 1 746 85 85 ILE CG1 C 23.484 0.30 1 747 85 85 ILE CG2 C 16.26 0.30 1 748 85 85 ILE CD1 C 12.297 0.30 1 749 85 85 ILE N N 117.59 0.30 1 750 86 86 ARG H H 9.149 0.02 1 751 86 86 ARG HA H 5.396 0.02 1 752 86 86 ARG HB2 H 1.394 0.02 2 753 86 86 ARG HB3 H 1.394 0.02 2 754 86 86 ARG HG2 H 1.893 0.02 2 755 86 86 ARG HG3 H 1.893 0.02 2 756 86 86 ARG HD2 H 1.64 0.02 2 757 86 86 ARG HD3 H 1.64 0.02 2 758 86 86 ARG C C 171.787 0.30 1 759 86 86 ARG CA C 53.115 0.30 1 760 86 86 ARG CB C 32.062 0.30 1 761 86 86 ARG CG C 25.062 0.30 1 762 86 86 ARG CD C 41.257 0.30 1 763 86 86 ARG N N 116.697 0.30 1 764 87 87 PHE H H 9.235 0.02 1 765 87 87 PHE HA H 5.488 0.02 1 766 87 87 PHE HB2 H 3.077 0.02 2 767 87 87 PHE HB3 H 3.224 0.02 2 768 87 87 PHE CA C 53.817 0.30 1 769 87 87 PHE CB C 40.112 0.30 1 770 87 87 PHE N N 123.607 0.30 1 771 88 88 MET H H 8.868 0.02 1 772 88 88 MET HA H 5.836 0.02 1 773 88 88 MET HB2 H 1.704 0.02 2 774 88 88 MET HB3 H 1.8 0.02 2 775 88 88 MET HG2 H 2.21 0.02 2 776 88 88 MET HG3 H 2.21 0.02 2 777 88 88 MET C C 170.768 0.30 1 778 88 88 MET CA C 51.118 0.30 1 779 88 88 MET CB C 37.224 0.30 1 780 88 88 MET CG C 29.404 0.30 1 781 88 88 MET N N 129.893 0.30 1 782 89 89 ILE H H 9.258 0.02 1 783 89 89 ILE HA H 4.538 0.02 1 784 89 89 ILE HB H 1.432 0.02 1 785 89 89 ILE HG12 H 1.619 0.02 2 786 89 89 ILE HG13 H 1.765 0.02 2 787 89 89 ILE HG2 H 0.747 0.02 . 788 89 89 ILE HD1 H 0.506 0.02 . 789 89 89 ILE C C 171.047 0.30 1 790 89 89 ILE CA C 57.971 0.30 1 791 89 89 ILE CB C 38.92 0.30 1 792 89 89 ILE CG1 C 24.956 0.30 1 793 89 89 ILE CG2 C 16.256 0.30 1 794 89 89 ILE CD1 C 12.235 0.30 1 795 89 89 ILE N N 124.63 0.30 1 796 90 90 ALA H H 8.749 0.02 1 797 90 90 ALA HA H 5.666 0.02 1 798 90 90 ALA HB H 1.446 0.02 . 799 90 90 ALA C C 176.041 0.30 1 800 90 90 ALA CA C 46.821 0.30 1 801 90 90 ALA CB C 18.331 0.30 1 802 90 90 ALA N N 128.743 0.30 1 803 91 91 GLU H H 8.749 0.02 1 804 91 91 GLU HA H 4.718 0.02 1 805 91 91 GLU HB2 H 2.609 0.02 2 806 91 91 GLU HB3 H 2.609 0.02 2 807 91 91 GLU HG2 H 2.486 0.02 2 808 91 91 GLU HG3 H 2.753 0.02 2 809 91 91 GLU C C 174.217 0.30 1 810 91 91 GLU CA C 53.143 0.30 1 811 91 91 GLU CB C 29.847 0.30 1 812 91 91 GLU CG C 33.455 0.30 1 813 91 91 GLU N N 121.616 0.30 1 814 92 92 LYS H H 8.014 0.02 1 815 92 92 LYS HA H 4.369 0.02 1 816 92 92 LYS HB2 H 1.738 0.02 2 817 92 92 LYS HB3 H 1.925 0.02 2 818 92 92 LYS HG2 H 1.22 0.02 2 819 92 92 LYS HG3 H 1.454 0.02 2 820 92 92 LYS HD2 H 1.782 0.02 2 821 92 92 LYS HD3 H 1.916 0.02 2 822 92 92 LYS HE2 H 3.096 0.02 2 823 92 92 LYS HE3 H 3.096 0.02 2 824 92 92 LYS C C 174.743 0.30 1 825 92 92 LYS CA C 54.36 0.30 1 826 92 92 LYS CB C 30.656 0.30 1 827 92 92 LYS CG C 23.372 0.30 1 828 92 92 LYS CD C 26.456 0.30 1 829 92 92 LYS CE C 39.747 0.30 1 830 92 92 LYS N N 117.975 0.30 1 831 93 93 SER H H 8.083 0.02 1 832 93 93 SER HA H 4.215 0.02 1 833 93 93 SER HB2 H 3.349 0.02 2 834 93 93 SER HB3 H 3.728 0.02 2 835 93 93 SER C C 174.964 0.30 1 836 93 93 SER CA C 53.874 0.30 1 837 93 93 SER CB C 61.736 0.30 1 838 93 93 SER N N 115.092 0.30 1 839 94 94 ILE H H 9.15 0.02 1 840 94 94 ILE HA H 4.386 0.02 1 841 94 94 ILE HB H 2.14 0.02 1 842 94 94 ILE HG12 H 1.428 0.02 2 843 94 94 ILE HG13 H 1.311 0.02 2 844 94 94 ILE HG2 H 1.113 0.02 . 845 94 94 ILE HD1 H 1.013 0.02 . 846 94 94 ILE C C 174.02 0.30 1 847 94 94 ILE CA C 60.345 0.30 1 848 94 94 ILE CB C 36.001 0.30 1 849 94 94 ILE CG1 C 24.023 0.30 1 850 94 94 ILE CG2 C 15.649 0.30 1 851 94 94 ILE CD1 C 11.536 0.30 1 852 94 94 ILE N N 121.88 0.30 1 853 95 95 ASN H H 8.163 0.02 1 854 95 95 ASN HA H 5.055 0.02 1 855 95 95 ASN HB2 H 2.801 0.02 2 856 95 95 ASN HB3 H 3.226 0.02 2 857 95 95 ASN HD21 H 7.536 0.02 2 858 95 95 ASN HD22 H 6.701 0.02 2 859 95 95 ASN C C 173.659 0.30 1 860 95 95 ASN CA C 49.387 0.30 1 861 95 95 ASN CB C 36.666 0.30 1 862 95 95 ASN CG C 174.199 0.30 1 863 95 95 ASN N N 117.349 0.30 1 864 95 95 ASN ND2 N 109.563 0.30 1 865 96 96 GLY H H 7.53 0.02 1 866 96 96 GLY HA2 H 3.852 0.02 2 867 96 96 GLY HA3 H 4.29 0.02 2 868 96 96 GLY C C 170.704 0.30 1 869 96 96 GLY CA C 43.319 0.30 1 870 96 96 GLY N N 106.957 0.30 1 871 97 97 VAL H H 7.65 0.02 1 872 97 97 VAL HA H 4.354 0.02 1 873 97 97 VAL HB H 2.102 0.02 1 874 97 97 VAL HG1 H 1.03 0.02 . 875 97 97 VAL HG2 H 0.975 0.02 . 876 97 97 VAL C C 173.622 0.30 1 877 97 97 VAL CA C 59.142 0.30 1 878 97 97 VAL CB C 30.771 0.30 1 879 97 97 VAL CG1 C 18.108 0.30 2 880 97 97 VAL N N 119.393 0.30 1 881 98 98 GLY H H 8.712 0.02 1 882 98 98 GLY HA2 H 3.963 0.02 2 883 98 98 GLY HA3 H 4.251 0.02 2 884 98 98 GLY C C 170.065 0.30 1 885 98 98 GLY CA C 42.739 0.30 1 886 98 98 GLY N N 115.075 0.30 1 887 99 99 ASP H H 8.746 0.02 1 888 99 99 ASP HA H 4.675 0.02 1 889 99 99 ASP HB2 H 2.828 0.02 2 890 99 99 ASP HB3 H 2.96 0.02 2 891 99 99 ASP C C 172.502 0.30 1 892 99 99 ASP CA C 50.581 0.30 1 893 99 99 ASP CB C 39.195 0.30 1 894 99 99 ASP N N 119.064 0.30 1 895 100 100 GLY H H 8.285 0.02 1 896 100 100 GLY HA2 H 3.265 0.02 2 897 100 100 GLY HA3 H 3.988 0.02 2 898 100 100 GLY C C 167.638 0.30 1 899 100 100 GLY CA C 40.109 0.30 1 900 100 100 GLY N N 109.333 0.30 1 901 101 101 GLU H H 8.339 0.02 1 902 101 101 GLU HA H 4.727 0.02 1 903 101 101 GLU HB2 H 2.141 0.02 2 904 101 101 GLU HB3 H 3.276 0.02 2 905 101 101 GLU HG2 H 3.15 0.02 2 906 101 101 GLU HG3 H 3.15 0.02 2 907 101 101 GLU C C 173.652 0.30 1 908 101 101 GLU CA C 55.449 0.30 1 909 101 101 GLU CB C 31.014 0.30 1 910 101 101 GLU CG C 40.103 0.30 1 911 101 101 GLU N N 120.835 0.30 1 912 102 102 HIS H H 10.029 0.02 1 913 102 102 HIS HA H 5.406 0.02 1 914 102 102 HIS HB2 H 2.874 0.02 2 915 102 102 HIS HB3 H 3.184 0.02 2 916 102 102 HIS C C 174.479 0.30 1 917 102 102 HIS CA C 52.912 0.30 1 918 102 102 HIS CB C 33.756 0.30 1 919 102 102 HIS N N 126.597 0.30 1 920 103 103 TRP H H 9.242 0.02 1 921 103 103 TRP HA H 5.031 0.02 1 922 103 103 TRP HB2 H 3.331 0.02 2 923 103 103 TRP HB3 H 3.331 0.02 2 924 103 103 TRP HD1 H 7.246 0.02 1 925 103 103 TRP HE1 H 9.775 0.02 1 926 103 103 TRP HZ2 H 7.027 0.02 1 927 103 103 TRP C C 173.236 0.30 1 928 103 103 TRP CA C 54.833 0.30 1 929 103 103 TRP CB C 29.19 0.30 1 930 103 103 TRP N N 125.616 0.30 1 931 103 103 TRP NE1 N 130.449 0.30 1 932 104 104 VAL H H 10.273 0.02 1 933 104 104 VAL HA H 6.133 0.02 1 934 104 104 VAL HB H 2.234 0.02 1 935 104 104 VAL HG1 H 0.927 0.02 . 936 104 104 VAL HG2 H 1.052 0.02 . 937 104 104 VAL C C 173.194 0.30 1 938 104 104 VAL CA C 57.329 0.30 1 939 104 104 VAL CB C 35.443 0.30 1 940 104 104 VAL CG1 C 20.267 0.30 2 941 104 104 VAL CG2 C 16.131 0.30 2 942 104 104 VAL N N 114.086 0.30 1 943 105 105 TYR H H 9.219 0.02 1 944 105 105 TYR HA H 4.66 0.02 1 945 105 105 TYR HB2 H 2.328 0.02 2 946 105 105 TYR HB3 H 2.7 0.02 2 947 105 105 TYR C C 172.03 0.30 1 948 105 105 TYR CA C 56.722 0.30 1 949 105 105 TYR CB C 40.973 0.30 1 950 105 105 TYR N N 123.278 0.30 1 951 106 106 SER H H 7.768 0.02 1 952 106 106 SER HA H 5.226 0.02 1 953 106 106 SER HB2 H 3.682 0.02 2 954 106 106 SER HB3 H 3.811 0.02 2 955 106 106 SER C C 170.291 0.30 1 956 106 106 SER CA C 56.8 0.30 1 957 106 106 SER CB C 61.265 0.30 1 958 106 106 SER N N 123.619 0.30 1 959 107 107 ILE H H 8.942 0.02 1 960 107 107 ILE HA H 4.759 0.02 1 961 107 107 ILE HB H 2.028 0.02 1 962 107 107 ILE HG12 H 1.767 0.02 2 963 107 107 ILE HG13 H 1.615 0.02 2 964 107 107 ILE HG2 H 1.279 0.02 . 965 107 107 ILE HD1 H 1.342 0.02 . 966 107 107 ILE C C 171.471 0.30 1 967 107 107 ILE CA C 57.011 0.30 1 968 107 107 ILE CB C 39.759 0.30 1 969 107 107 ILE CG1 C 24.819 0.30 1 970 107 107 ILE CG2 C 16.454 0.30 1 971 107 107 ILE CD1 C 12.581 0.30 1 972 107 107 ILE N N 120.192 0.30 1 973 108 108 THR H H 8.718 0.02 1 974 108 108 THR HA H 5.017 0.02 1 975 108 108 THR HB H 4.163 0.02 1 976 108 108 THR HG2 H 1.146 0.02 . 977 108 108 THR C C 170.359 0.30 1 978 108 108 THR CA C 56.686 0.30 1 979 108 108 THR CB C 67.488 0.30 1 980 108 108 THR CG2 C 18.597 0.30 1 981 108 108 THR N N 118.723 0.30 1 982 109 109 PRO HA H 4.41 0.02 1 983 109 109 PRO HB2 H 2.026 0.02 2 984 109 109 PRO HB3 H 2.155 0.02 2 985 109 109 PRO HG2 H 1.638 0.02 2 986 109 109 PRO HG3 H 2.039 0.02 2 987 109 109 PRO HD2 H 3.734 0.02 2 988 109 109 PRO HD3 H 4.194 0.02 2 989 109 109 PRO C C 171.443 0.30 1 990 109 109 PRO CA C 59.824 0.30 1 991 109 109 PRO CB C 29.978 0.30 1 992 109 109 PRO CG C 24.662 0.30 1 993 109 109 PRO CD C 48.533 0.30 1 994 110 110 ASP H H 9.061 0.02 1 995 110 110 ASP HA H 5.148 0.02 1 996 110 110 ASP HB2 H 2.92 0.02 2 997 110 110 ASP HB3 H 3.138 0.02 2 998 110 110 ASP C C 174.113 0.30 1 999 110 110 ASP CA C 50.056 0.30 1 1000 110 110 ASP CB C 40.689 0.30 1 1001 110 110 ASP N N 122.785 0.30 1 1002 111 111 SER H H 8.435 0.02 1 1003 111 111 SER HA H 4.432 0.02 1 1004 111 111 SER HB2 H 4.126 0.02 2 1005 111 111 SER HB3 H 4.126 0.02 2 1006 111 111 SER CA C 58.333 0.30 1 1007 111 111 SER CB C 61.046 0.30 1 1008 111 111 SER N N 112.595 0.30 1 1009 112 112 SER H H 8.035 0.02 1 1010 112 112 SER HA H 4.862 0.02 1 1011 112 112 SER HB2 H 3.989 0.02 2 1012 112 112 SER HB3 H 3.989 0.02 2 1013 112 112 SER C C 170.519 0.30 1 1014 112 112 SER CA C 54.017 0.30 1 1015 112 112 SER CB C 62.948 0.30 1 1016 112 112 SER N N 116.615 0.30 1 1017 113 113 TRP H H 8.318 0.02 1 1018 113 113 TRP HA H 4.554 0.02 1 1019 113 113 TRP HB2 H 3.205 0.02 2 1020 113 113 TRP HB3 H 3.307 0.02 2 1021 113 113 TRP C C 174.599 0.30 1 1022 113 113 TRP CA C 56.882 0.30 1 1023 113 113 TRP CB C 27.36 0.30 1 1024 113 113 TRP N N 120.576 0.30 1 1025 114 114 LYS H H 8.782 0.02 1 1026 114 114 LYS HA H 4.894 0.02 1 1027 114 114 LYS HB2 H 2.007 0.02 2 1028 114 114 LYS HB3 H 2.007 0.02 2 1029 114 114 LYS HG2 H 1.703 0.02 2 1030 114 114 LYS HG3 H 1.703 0.02 2 1031 114 114 LYS HD2 H 1.93 0.02 2 1032 114 114 LYS HD3 H 1.93 0.02 2 1033 114 114 LYS HE2 H 3.181 0.02 2 1034 114 114 LYS HE3 H 3.236 0.02 2 1035 114 114 LYS C C 172.772 0.30 1 1036 114 114 LYS CA C 52.948 0.30 1 1037 114 114 LYS CB C 34.25 0.30 1 1038 114 114 LYS CG C 22.386 0.30 1 1039 114 114 LYS CD C 26.597 0.30 1 1040 114 114 LYS CE C 39.781 0.30 1 1041 114 114 LYS N N 123.372 0.30 1 1042 115 115 THR H H 8.689 0.02 1 1043 115 115 THR HA H 5.226 0.02 1 1044 115 115 THR HB H 3.94 0.02 1 1045 115 115 THR HG2 H 1.188 0.02 . 1046 115 115 THR C C 171.778 0.30 1 1047 115 115 THR CA C 59.671 0.30 1 1048 115 115 THR CB C 66.938 0.30 1 1049 115 115 THR CG2 C 20.042 0.30 1 1050 115 115 THR N N 120.929 0.30 1 1051 116 116 ILE H H 9.47 0.02 1 1052 116 116 ILE HA H 4.184 0.02 1 1053 116 116 ILE HB H 1.362 0.02 1 1054 116 116 ILE HG12 H 1.495 0.02 2 1055 116 116 ILE HG13 H 1.399 0.02 2 1056 116 116 ILE HG2 H 0.705 0.02 . 1057 116 116 ILE HD1 H 0.926 0.02 . 1058 116 116 ILE C C 171.012 0.30 1 1059 116 116 ILE CA C 56.357 0.30 1 1060 116 116 ILE CB C 34.331 0.30 1 1061 116 116 ILE CG1 C 24.819 0.30 1 1062 116 116 ILE CG2 C 14.207 0.30 1 1063 116 116 ILE CD1 C 8.526 0.30 1 1064 116 116 ILE N N 131.929 0.30 1 1065 117 117 GLU H H 8.089 0.02 1 1066 117 117 GLU HA H 4.87 0.02 1 1067 117 117 GLU HB2 H 1.712 0.02 2 1068 117 117 GLU HB3 H 1.954 0.02 2 1069 117 117 GLU HG2 H 1.925 0.02 2 1070 117 117 GLU HG3 H 2.171 0.02 2 1071 117 117 GLU C C 173.332 0.30 1 1072 117 117 GLU CA C 51.798 0.30 1 1073 117 117 GLU CB C 29.693 0.30 1 1074 117 117 GLU CG C 34.077 0.30 1 1075 117 117 GLU N N 124.514 0.30 1 1076 118 118 ILE H H 9.322 0.02 1 1077 118 118 ILE HA H 4.423 0.02 1 1078 118 118 ILE HB H 1.746 0.02 1 1079 118 118 ILE HG12 H 1.161 0.02 2 1080 118 118 ILE HG13 H 0.17 0.02 2 1081 118 118 ILE HG2 H -0.16 0.02 . 1082 118 118 ILE HD1 H 0.635 0.02 . 1083 118 118 ILE C C 171.765 0.30 1 1084 118 118 ILE CA C 55.64 0.30 1 1085 118 118 ILE CB C 37.429 0.30 1 1086 118 118 ILE CG1 C 23.585 0.30 1 1087 118 118 ILE CG2 C 16.099 0.30 1 1088 118 118 ILE CD1 C 12.399 0.30 1 1089 118 118 ILE N N 125.005 0.30 1 1090 119 119 PRO HA H 4.837 0.02 1 1091 119 119 PRO HB2 H 2.277 0.02 2 1092 119 119 PRO HB3 H 2.476 0.02 2 1093 119 119 PRO HG2 H 1.98 0.02 2 1094 119 119 PRO HG3 H 2.353 0.02 2 1095 119 119 PRO HD2 H 3.789 0.02 2 1096 119 119 PRO HD3 H 3.893 0.02 2 1097 119 119 PRO C C 176.78 0.30 1 1098 119 119 PRO CA C 59.404 0.30 1 1099 119 119 PRO CB C 29.065 0.30 1 1100 119 119 PRO CG C 25.457 0.30 1 1101 119 119 PRO CD C 48.533 0.30 1 1102 120 120 PHE H H 8.16 0.02 1 1103 120 120 PHE HA H 4.994 0.02 1 1104 120 120 PHE HB2 H 3.144 0.02 2 1105 120 120 PHE HB3 H 3.425 0.02 2 1106 120 120 PHE C C 175.402 0.30 1 1107 120 120 PHE CA C 59.272 0.30 1 1108 120 120 PHE CB C 35.245 0.30 1 1109 120 120 PHE N N 124.627 0.30 1 1110 121 121 SER H H 8.367 0.02 1 1111 121 121 SER HA H 4.647 0.02 1 1112 121 121 SER HB2 H 4.147 0.02 2 1113 121 121 SER HB3 H 4.404 0.02 2 1114 121 121 SER C C 173.187 0.30 1 1115 121 121 SER CA C 57.359 0.30 1 1116 121 121 SER CB C 60.639 0.30 1 1117 121 121 SER N N 110.551 0.30 1 1118 122 122 SER H H 8.537 0.02 1 1119 122 122 SER HA H 4.946 0.02 1 1120 122 122 SER HB2 H 4.021 0.02 2 1121 122 122 SER HB3 H 4.321 0.02 2 1122 122 122 SER C C 172.296 0.30 1 1123 122 122 SER CA C 57.525 0.30 1 1124 122 122 SER CB C 61.716 0.30 1 1125 122 122 SER N N 117.166 0.30 1 1126 123 123 PHE H H 7.807 0.02 1 1127 123 123 PHE HA H 4.647 0.02 1 1128 123 123 PHE HB2 H 3.537 0.02 2 1129 123 123 PHE HB3 H 3.681 0.02 2 1130 123 123 PHE C C 173.527 0.30 1 1131 123 123 PHE CA C 58.778 0.30 1 1132 123 123 PHE CB C 38.547 0.30 1 1133 123 123 PHE N N 119.84 0.30 1 1134 124 124 ARG H H 9.297 0.02 1 1135 124 124 ARG HA H 5.341 0.02 1 1136 124 124 ARG HB2 H 2.019 0.02 2 1137 124 124 ARG HB3 H 2.153 0.02 2 1138 124 124 ARG HG2 H 2.032 0.02 2 1139 124 124 ARG HG3 H 2.032 0.02 2 1140 124 124 ARG HD2 H 3.51 0.02 2 1141 124 124 ARG HD3 H 3.572 0.02 2 1142 124 124 ARG C C 172.631 0.30 1 1143 124 124 ARG CA C 51.325 0.30 1 1144 124 124 ARG CB C 30.721 0.30 1 1145 124 124 ARG CG C 24.59 0.30 1 1146 124 124 ARG CD C 40.99 0.30 1 1147 124 124 ARG N N 120.098 0.30 1 1148 125 125 ARG H H 8.611 0.02 1 1149 125 125 ARG HA H 2.962 0.02 1 1150 125 125 ARG HB2 H 0.866 0.02 2 1151 125 125 ARG HB3 H 1.336 0.02 2 1152 125 125 ARG HG2 H 0.503 0.02 2 1153 125 125 ARG HG3 H 1.055 0.02 2 1154 125 125 ARG HD2 H 3.029 0.02 2 1155 125 125 ARG HD3 H 3.029 0.02 2 1156 125 125 ARG C C 174.319 0.30 1 1157 125 125 ARG CA C 55.036 0.30 1 1158 125 125 ARG CB C 27.348 0.30 1 1159 125 125 ARG CG C 25.403 0.30 1 1160 125 125 ARG CD C 41.008 0.30 1 1161 125 125 ARG N N 126.739 0.30 1 1162 126 126 ARG H H 7.917 0.02 1 1163 126 126 ARG HA H 3.964 0.02 1 1164 126 126 ARG HB2 H 1.455 0.02 2 1165 126 126 ARG HB3 H 1.455 0.02 2 1166 126 126 ARG HG2 H 1.834 0.02 2 1167 126 126 ARG HG3 H 1.834 0.02 2 1168 126 126 ARG HD2 H 3.055 0.02 2 1169 126 126 ARG HD3 H 3.055 0.02 2 1170 126 126 ARG C C 174.021 0.30 1 1171 126 126 ARG CA C 55.538 0.30 1 1172 126 126 ARG CB C 29.739 0.30 1 1173 126 126 ARG CG C 26.127 0.30 1 1174 126 126 ARG CD C 42.884 0.30 1 1175 126 126 ARG N N 126.556 0.30 1 1176 127 127 LEU H H 8.817 0.02 1 1177 127 127 LEU HA H 4.654 0.02 1 1178 127 127 LEU HB2 H 1.676 0.02 2 1179 127 127 LEU HB3 H 1.861 0.02 2 1180 127 127 LEU HG H 1.904 0.02 1 1181 127 127 LEU HD1 H 1.065 0.02 . 1182 127 127 LEU HD2 H 0.936 0.02 . 1183 127 127 LEU C C 175.775 0.30 1 1184 127 127 LEU CA C 53.208 0.30 1 1185 127 127 LEU CB C 41.378 0.30 1 1186 127 127 LEU CG C 23.615 0.30 1 1187 127 127 LEU CD1 C 22.592 0.30 2 1188 127 127 LEU CD2 C 20.292 0.30 2 1189 127 127 LEU N N 124.55 0.30 1 1190 128 128 ASP H H 9.072 0.02 1 1191 128 128 ASP HA H 4.549 0.02 1 1192 128 128 ASP HB2 H 2.922 0.02 2 1193 128 128 ASP HB3 H 2.922 0.02 2 1194 128 128 ASP C C 172.491 0.30 1 1195 128 128 ASP CA C 52.492 0.30 1 1196 128 128 ASP CB C 36.582 0.30 1 1197 128 128 ASP N N 116.209 0.30 1 1198 129 129 TYR H H 7.002 0.02 1 1199 129 129 TYR HA H 4.353 0.02 1 1200 129 129 TYR HB2 H 2.052 0.02 2 1201 129 129 TYR HB3 H 3.334 0.02 2 1202 129 129 TYR C C 169.992 0.30 1 1203 129 129 TYR CA C 56.345 0.30 1 1204 129 129 TYR CB C 38.447 0.30 1 1205 129 129 TYR N N 119.329 0.30 1 1206 130 130 GLN H H 6.288 0.02 1 1207 130 130 GLN HA H 3.909 0.02 1 1208 130 130 GLN HB2 H 1.244 0.02 2 1209 130 130 GLN HB3 H 1.725 0.02 2 1210 130 130 GLN HG2 H 2.223 0.02 2 1211 130 130 GLN HG3 H 2.302 0.02 2 1212 130 130 GLN HE21 H 7.693 0.02 2 1213 130 130 GLN HE22 H 7.084 0.02 2 1214 130 130 GLN C C 170.223 0.30 1 1215 130 130 GLN CA C 49.789 0.30 1 1216 130 130 GLN CB C 29.625 0.30 1 1217 130 130 GLN CG C 28.984 0.30 1 1218 130 130 GLN CD C 175.937 0.30 1 1219 130 130 GLN N N 121.469 0.30 1 1220 130 130 GLN NE2 N 107.608 0.30 1 1221 132 132 PRO HA H 4.41 0.02 1 1222 132 132 PRO HB2 H 2.046 0.02 2 1223 132 132 PRO HB3 H 2.483 0.02 2 1224 132 132 PRO HG2 H 2.201 0.02 2 1225 132 132 PRO HG3 H 2.201 0.02 2 1226 132 132 PRO HD2 H 3.877 0.02 2 1227 132 132 PRO HD3 H 3.877 0.02 2 1228 132 132 PRO C C 175.72 0.30 1 1229 132 132 PRO CA C 62.073 0.30 1 1230 132 132 PRO CB C 29.115 0.30 1 1231 132 132 PRO CG C 24.819 0.30 1 1232 132 132 PRO CD C 47.666 0.30 1 1233 133 133 GLY H H 8.298 0.02 1 1234 133 133 GLY HA2 H 4.002 0.02 2 1235 133 133 GLY HA3 H 4.269 0.02 2 1236 133 133 GLY C C 171.229 0.30 1 1237 133 133 GLY CA C 42.515 0.30 1 1238 133 133 GLY N N 104.558 0.30 1 1239 134 134 GLN H H 7.273 0.02 1 1240 134 134 GLN HA H 4.367 0.02 1 1241 134 134 GLN HB2 H 1.865 0.02 2 1242 134 134 GLN HB3 H 2.429 0.02 2 1243 134 134 GLN HG2 H 2.263 0.02 2 1244 134 134 GLN HG3 H 2.368 0.02 2 1245 134 134 GLN HE21 H 7.349 0.02 2 1246 134 134 GLN HE22 H 6.675 0.02 2 1247 134 134 GLN C C 172.815 0.30 1 1248 134 134 GLN CA C 53.804 0.30 1 1249 134 134 GLN CB C 24.866 0.30 1 1250 134 134 GLN CG C 33.658 0.30 1 1251 134 134 GLN CD C 175.255 0.30 1 1252 134 134 GLN N N 116.684 0.30 1 1253 134 134 GLN NE2 N 109.187 0.30 1 1254 135 135 ASP H H 8.844 0.02 1 1255 135 135 ASP HA H 4.362 0.02 1 1256 135 135 ASP HB2 H 3.025 0.02 2 1257 135 135 ASP HB3 H 3.125 0.02 2 1258 135 135 ASP C C 174.301 0.30 1 1259 135 135 ASP CA C 51.81 0.30 1 1260 135 135 ASP CB C 36.904 0.30 1 1261 135 135 ASP N N 118.688 0.30 1 1262 136 136 MET H H 7.585 0.02 1 1263 136 136 MET HA H 4.035 0.02 1 1264 136 136 MET HB2 H 2.185 0.02 2 1265 136 136 MET HB3 H 2.185 0.02 2 1266 136 136 MET HG2 H 2.451 0.02 2 1267 136 136 MET HG3 H 2.451 0.02 2 1268 136 136 MET C C 174.252 0.30 1 1269 136 136 MET CA C 54.461 0.30 1 1270 136 136 MET CB C 29.439 0.30 1 1271 136 136 MET CG C 30.169 0.30 1 1272 136 136 MET N N 114.721 0.30 1 1273 137 137 SER H H 9.14 0.02 1 1274 137 137 SER HA H 4.392 0.02 1 1275 137 137 SER HB2 H 3.867 0.02 2 1276 137 137 SER HB3 H 3.867 0.02 2 1277 137 137 SER C C 174.811 0.30 1 1278 137 137 SER CA C 57.841 0.30 1 1279 137 137 SER CB C 62.369 0.30 1 1280 137 137 SER N N 118.13 0.30 1 1281 138 138 GLY H H 10.549 0.02 1 1282 138 138 GLY HA2 H 3.736 0.02 2 1283 138 138 GLY HA3 H 4.367 0.02 2 1284 138 138 GLY C C 170.903 0.30 1 1285 138 138 GLY CA C 44.197 0.30 1 1286 138 138 GLY N N 114.534 0.30 1 1287 139 139 THR H H 8.504 0.02 1 1288 139 139 THR HA H 4.538 0.02 1 1289 139 139 THR HB H 4.166 0.02 1 1290 139 139 THR HG2 H 1.277 0.02 . 1291 139 139 THR C C 168.086 0.30 1 1292 139 139 THR CA C 57.132 0.30 1 1293 139 139 THR CB C 68.854 0.30 1 1294 139 139 THR CG2 C 19.222 0.30 1 1295 139 139 THR N N 112.564 0.30 1 1296 140 140 LEU H H 7.9 0.02 1 1297 140 140 LEU HA H 3.771 0.02 1 1298 140 140 LEU HB2 H -0.876 0.02 2 1299 140 140 LEU HB3 H 1.002 0.02 2 1300 140 140 LEU HG H 0.796 0.02 1 1301 140 140 LEU HD1 H 0.491 0.02 . 1302 140 140 LEU HD2 H 0.233 0.02 . 1303 140 140 LEU C C 172.175 0.30 1 1304 140 140 LEU CA C 51.335 0.30 1 1305 140 140 LEU CB C 35.872 0.30 1 1306 140 140 LEU CG C 24.059 0.30 1 1307 140 140 LEU CD1 C 23.185 0.30 2 1308 140 140 LEU CD2 C 19.37 0.30 2 1309 140 140 LEU N N 129.971 0.30 1 1310 141 141 ASP H H 9.101 0.02 1 1311 141 141 ASP HA H 4.704 0.02 1 1312 141 141 ASP HB2 H 2.597 0.02 2 1313 141 141 ASP HB3 H 2.709 0.02 2 1314 141 141 ASP C C 172.137 0.30 1 1315 141 141 ASP CA C 51.692 0.30 1 1316 141 141 ASP CB C 38.561 0.30 1 1317 141 141 ASP N N 132.2 0.30 1 1318 142 142 LEU H H 7.799 0.02 1 1319 142 142 LEU HA H 3.74 0.02 1 1320 142 142 LEU HB2 H 1.318 0.02 2 1321 142 142 LEU HB3 H 1.627 0.02 2 1322 142 142 LEU HG H 1.493 0.02 1 1323 142 142 LEU HD1 H 1.68 0.02 . 1324 142 142 LEU HD2 H 0.204 0.02 . 1325 142 142 LEU CA C 53.747 0.30 1 1326 142 142 LEU CB C 39.898 0.30 1 1327 142 142 LEU CG C 24.349 0.30 1 1328 142 142 LEU CD1 C 23.031 0.30 2 1329 142 142 LEU CD2 C 18.853 0.30 2 1330 142 142 LEU N N 122.667 0.30 1 1331 143 143 ASP H H 8.473 0.02 1 1332 143 143 ASP HA H 4.916 0.02 1 1333 143 143 ASP HB2 H 2.595 0.02 2 1334 143 143 ASP HB3 H 2.943 0.02 2 1335 143 143 ASP C C 173.547 0.30 1 1336 143 143 ASP CA C 51.101 0.30 1 1337 143 143 ASP CB C 37.298 0.30 1 1338 143 143 ASP N N 112.789 0.30 1 1339 144 144 ASN H H 7.867 0.02 1 1340 144 144 ASN HA H 5.079 0.02 1 1341 144 144 ASN HB2 H 2.335 0.02 2 1342 144 144 ASN HB3 H 2.959 0.02 2 1343 144 144 ASN HD21 H 7.707 0.02 2 1344 144 144 ASN HD22 H 6.694 0.02 2 1345 144 144 ASN C C 171.278 0.30 1 1346 144 144 ASN CA C 49.474 0.30 1 1347 144 144 ASN CB C 38.179 0.30 1 1348 144 144 ASN CG C 174.9 0.30 1 1349 144 144 ASN N N 120.743 0.30 1 1350 144 144 ASN ND2 N 111.603 0.30 1 1351 145 145 ILE H H 8.77 0.02 1 1352 145 145 ILE HA H 3.84 0.02 1 1353 145 145 ILE HB H 1.202 0.02 1 1354 145 145 ILE HG12 H 1.301 0.02 2 1355 145 145 ILE HG13 H 0.46 0.02 2 1356 145 145 ILE HG2 H -0.056 0.02 . 1357 145 145 ILE HD1 H 0.204 0.02 . 1358 145 145 ILE C C 172.42 0.30 1 1359 145 145 ILE CA C 57.861 0.30 1 1360 145 145 ILE CB C 33.407 0.30 1 1361 145 145 ILE CG1 C 22.918 0.30 1 1362 145 145 ILE CG2 C 14.941 0.30 1 1363 145 145 ILE CD1 C 7.218 0.30 1 1364 145 145 ILE N N 122.844 0.30 1 1365 146 146 ASP H H 9.355 0.02 1 1366 146 146 ASP HA H 4.653 0.02 1 1367 146 146 ASP HB2 H 2.563 0.02 2 1368 146 146 ASP HB3 H 2.259 0.02 2 1369 146 146 ASP C C 172.931 0.30 1 1370 146 146 ASP CA C 53.352 0.30 1 1371 146 146 ASP CB C 43.912 0.30 1 1372 146 146 ASP N N 125.428 0.30 1 1373 147 147 SER H H 7.927 0.02 1 1374 147 147 SER HA H 5.054 0.02 1 1375 147 147 SER HB2 H 3.423 0.02 2 1376 147 147 SER HB3 H 3.95 0.02 2 1377 147 147 SER C C 169.957 0.30 1 1378 147 147 SER CA C 54.584 0.30 1 1379 147 147 SER CB C 62.518 0.30 1 1380 147 147 SER N N 108.442 0.30 1 1381 148 148 ILE H H 8.043 0.02 1 1382 148 148 ILE HA H 5.649 0.02 1 1383 148 148 ILE HB H 2.212 0.02 1 1384 148 148 ILE HG12 H 2.118 0.02 2 1385 148 148 ILE HG13 H 1.38 0.02 2 1386 148 148 ILE HG2 H 1.397 0.02 . 1387 148 148 ILE HD1 H 1.503 0.02 . 1388 148 148 ILE C C 171.932 0.30 1 1389 148 148 ILE CA C 56.622 0.30 1 1390 148 148 ILE CB C 38.713 0.30 1 1391 148 148 ILE CG1 C 23.165 0.30 1 1392 148 148 ILE CG2 C 17.887 0.30 1 1393 148 148 ILE CD1 C 11.82 0.30 1 1394 148 148 ILE N N 110.15 0.30 1 1395 149 149 HIS H H 9.331 0.02 1 1396 149 149 HIS HA H 6.49 0.02 1 1397 149 149 HIS HB2 H 2.89 0.02 2 1398 149 149 HIS HB3 H 3.27 0.02 2 1399 149 149 HIS C C 174.287 0.30 1 1400 149 149 HIS CA C 51.902 0.30 1 1401 149 149 HIS CB C 33.959 0.30 1 1402 149 149 HIS N N 118.612 0.30 1 1403 150 150 PHE H H 8.788 0.02 1 1404 150 150 PHE HA H 5.53 0.02 1 1405 150 150 PHE HB2 H 3.293 0.02 2 1406 150 150 PHE HB3 H 3.46 0.02 2 1407 150 150 PHE C C 172.808 0.30 1 1408 150 150 PHE CA C 56.503 0.30 1 1409 150 150 PHE CB C 39.28 0.30 1 1410 150 150 PHE N N 117.037 0.30 1 1411 151 151 MET H H 9.761 0.02 1 1412 151 151 MET HA H 4.664 0.02 1 1413 151 151 MET HB2 H 2.494 0.02 2 1414 151 151 MET HB3 H 2.494 0.02 2 1415 151 151 MET HG2 H 2.015 0.02 2 1416 151 151 MET HG3 H 2.015 0.02 2 1417 151 151 MET C C 170.282 0.30 1 1418 151 151 MET CA C 52.146 0.30 1 1419 151 151 MET CB C 34.947 0.30 1 1420 151 151 MET CG C 34.056 0.30 1 1421 151 151 MET N N 119.781 0.30 1 1422 152 152 TYR H H 6.275 0.02 1 1423 152 152 TYR HA H 4.076 0.02 1 1424 152 152 TYR HB2 H 2.987 0.02 2 1425 152 152 TYR HB3 H 2.987 0.02 2 1426 152 152 TYR C C 171.554 0.30 1 1427 152 152 TYR CA C 55.345 0.30 1 1428 152 152 TYR CB C 36.904 0.30 1 1429 152 152 TYR N N 117.149 0.30 1 1430 153 153 ALA H H 10.019 0.02 1 1431 153 153 ALA HA H 4.163 0.02 1 1432 153 153 ALA HB H 1.303 0.02 . 1433 153 153 ALA C C 173.777 0.30 1 1434 153 153 ALA CA C 49.185 0.30 1 1435 153 153 ALA CB C 19.965 0.30 1 1436 153 153 ALA N N 121.523 0.30 1 1437 154 154 ASN H H 8.141 0.02 1 1438 154 154 ASN HA H 5.184 0.02 1 1439 154 154 ASN HB2 H 3.359 0.02 2 1440 154 154 ASN HB3 H 4.171 0.02 2 1441 154 154 ASN HD21 H 8.712 0.02 2 1442 154 154 ASN C C 173.267 0.30 1 1443 154 154 ASN CA C 49.915 0.30 1 1444 154 154 ASN CB C 36.713 0.30 1 1445 154 154 ASN CG C 172.091 0.30 1 1446 154 154 ASN N N 114.643 0.30 1 1447 154 154 ASN ND2 N 118.083 0.30 1 1448 155 155 ASN HD21 H 7.531 0.02 2 1449 155 155 ASN HD22 H 7.031 0.02 2 1450 155 155 ASN CG C 174.987 0.30 1 1451 155 155 ASN ND2 N 111.886 0.30 1 1452 156 156 LYS H H 8.298 0.02 1 1453 156 156 LYS HA H 4.738 0.02 1 1454 156 156 LYS HB2 H 2.049 0.02 2 1455 156 156 LYS HB3 H 2.286 0.02 2 1456 156 156 LYS HG2 H 1.696 0.02 2 1457 156 156 LYS HG3 H 1.696 0.02 2 1458 156 156 LYS HD2 H 1.895 0.02 2 1459 156 156 LYS HD3 H 1.895 0.02 2 1460 156 156 LYS C C 173.965 0.30 1 1461 156 156 LYS CA C 53.872 0.30 1 1462 156 156 LYS CB C 30.426 0.30 1 1463 156 156 LYS CG C 26.539 0.30 1 1464 156 156 LYS CD C 28.235 0.30 1 1465 156 156 LYS CE C 39.653 0.30 1 1466 156 156 LYS N N 119.099 0.30 1 1467 157 157 SER H H 8.24 0.02 1 1468 157 157 SER HA H 5.055 0.02 1 1469 157 157 SER HB2 H 3.865 0.02 2 1470 157 157 SER HB3 H 4.115 0.02 2 1471 157 157 SER C C 169.925 0.30 1 1472 157 157 SER CA C 55.617 0.30 1 1473 157 157 SER CB C 63.18 0.30 1 1474 157 157 SER N N 115.584 0.30 1 1475 158 158 GLY H H 6.942 0.02 1 1476 158 158 GLY HA2 H 3.785 0.02 2 1477 158 158 GLY HA3 H 4.096 0.02 2 1478 158 158 GLY C C 168.322 0.30 1 1479 158 158 GLY CA C 43.565 0.30 1 1480 158 158 GLY N N 108.219 0.30 1 1481 159 159 LYS H H 7.925 0.02 1 1482 159 159 LYS HA H 5.521 0.02 1 1483 159 159 LYS HB2 H 1.539 0.02 2 1484 159 159 LYS HB3 H 1.622 0.02 2 1485 159 159 LYS HG2 H 1.209 0.02 2 1486 159 159 LYS HG3 H 1.335 0.02 2 1487 159 159 LYS HD2 H 1.477 0.02 2 1488 159 159 LYS HD3 H 1.525 0.02 2 1489 159 159 LYS HE2 H 2.913 0.02 2 1490 159 159 LYS HE3 H 2.913 0.02 2 1491 159 159 LYS C C 172.966 0.30 1 1492 159 159 LYS CA C 53.141 0.30 1 1493 159 159 LYS CB C 34.705 0.30 1 1494 159 159 LYS CG C 22.123 0.30 1 1495 159 159 LYS CD C 27.379 0.30 1 1496 159 159 LYS CE C 39.064 0.30 1 1497 159 159 LYS N N 116.608 0.30 1 1498 160 160 PHE H H 8.834 0.02 1 1499 160 160 PHE HA H 5.525 0.02 1 1500 160 160 PHE HB2 H 3.08 0.02 2 1501 160 160 PHE HB3 H 3.08 0.02 2 1502 160 160 PHE C C 168.125 0.30 1 1503 160 160 PHE CA C 53.315 0.30 1 1504 160 160 PHE CB C 39.051 0.30 1 1505 160 160 PHE N N 121.804 0.30 1 1506 161 161 VAL H H 9.277 0.02 1 1507 161 161 VAL HA H 5.378 0.02 1 1508 161 161 VAL HB H 1.641 0.02 1 1509 161 161 VAL HG1 H 0.833 0.02 . 1510 161 161 VAL HG2 H 0.761 0.02 . 1511 161 161 VAL C C 170.736 0.30 1 1512 161 161 VAL CA C 56.656 0.30 1 1513 161 161 VAL CB C 31.937 0.30 1 1514 161 161 VAL CG1 C 19.076 0.30 2 1515 161 161 VAL N N 119.787 0.30 1 1516 162 162 VAL H H 8.453 0.02 1 1517 162 162 VAL HA H 5.967 0.02 1 1518 162 162 VAL HB H 1.847 0.02 1 1519 162 162 VAL HG1 H 0.825 0.02 . 1520 162 162 VAL HG2 H 0.765 0.02 . 1521 162 162 VAL C C 170.928 0.30 1 1522 162 162 VAL CA C 55.686 0.30 1 1523 162 162 VAL CB C 33.842 0.30 1 1524 162 162 VAL CG1 C 18.276 0.30 2 1525 162 162 VAL N N 121.357 0.30 1 1526 163 163 ASP H H 9.233 0.02 1 1527 163 163 ASP HA H 5.579 0.02 1 1528 163 163 ASP HB2 H 2.635 0.02 2 1529 163 163 ASP HB3 H 2.694 0.02 2 1530 163 163 ASP C C 172.563 0.30 1 1531 163 163 ASP CA C 49.482 0.30 1 1532 163 163 ASP CB C 42.463 0.30 1 1533 163 163 ASP N N 119.088 0.30 1 1534 164 164 ASN H H 9.864 0.02 1 1535 164 164 ASN HA H 4.649 0.02 1 1536 164 164 ASN HB2 H 2.644 0.02 2 1537 164 164 ASN HB3 H 3.237 0.02 2 1538 164 164 ASN HD21 H 8.583 0.02 2 1539 164 164 ASN HD22 H 6.503 0.02 2 1540 164 164 ASN C C 170.94 0.30 1 1541 164 164 ASN CA C 52.672 0.30 1 1542 164 164 ASN CB C 35.395 0.30 1 1543 164 164 ASN CG C 176.294 0.30 1 1544 164 164 ASN N N 117.316 0.30 1 1545 164 164 ASN ND2 N 115.293 0.30 1 1546 165 165 ILE H H 8.716 0.02 1 1547 165 165 ILE HA H 5.439 0.02 1 1548 165 165 ILE HB H 2.304 0.02 1 1549 165 165 ILE HG12 H 2.408 0.02 . 1550 165 165 ILE HG13 H 2.408 0.02 . 1551 165 165 ILE HG2 H 1.424 0.02 . 1552 165 165 ILE HD1 H 1.718 0.02 . 1553 165 165 ILE C C 173.336 0.30 1 1554 165 165 ILE CA C 59.155 0.30 1 1555 165 165 ILE CB C 35.187 0.30 1 1556 165 165 ILE CG1 C 25.686 0.30 1 1557 165 165 ILE CG2 C 15.534 0.30 1 1558 165 165 ILE CD1 C 13.965 0.30 1 1559 165 165 ILE N N 118.66 0.30 1 1560 166 166 LYS H H 9.921 0.02 1 1561 166 166 LYS HA H 5.178 0.02 1 1562 166 166 LYS HB2 H 1.579 0.02 2 1563 166 166 LYS HB3 H 2.09 0.02 2 1564 166 166 LYS HG2 H 1.122 0.02 2 1565 166 166 LYS HG3 H 1.122 0.02 2 1566 166 166 LYS HD2 H 1.431 0.02 2 1567 166 166 LYS HD3 H 1.532 0.02 2 1568 166 166 LYS C C 170.453 0.30 1 1569 166 166 LYS CA C 52.524 0.30 1 1570 166 166 LYS CB C 35.246 0.30 1 1571 166 166 LYS CG C 20.981 0.30 1 1572 166 166 LYS CD C 27.755 0.30 1 1573 166 166 LYS CE C 39.63 0.30 1 1574 166 166 LYS N N 127.896 0.30 1 1575 167 167 LEU H H 8.552 0.02 1 1576 167 167 LEU HA H 4.836 0.02 1 1577 167 167 LEU HB2 H 0.389 0.02 2 1578 167 167 LEU HB3 H 0.389 0.02 2 1579 167 167 LEU HG H 0.882 0.02 1 1580 167 167 LEU HD1 H -0.512 0.02 . 1581 167 167 LEU HD2 H -0.117 0.02 . 1582 167 167 LEU C C 173.703 0.30 1 1583 167 167 LEU CA C 50.579 0.30 1 1584 167 167 LEU CB C 40.711 0.30 1 1585 167 167 LEU CG C 23.047 0.30 1 1586 167 167 LEU CD1 C 20.724 0.30 2 1587 167 167 LEU CD2 C 19.407 0.30 2 1588 167 167 LEU N N 120.747 0.30 1 1589 168 168 ILE H H 8.523 0.02 1 1590 168 168 ILE HA H 4.989 0.02 1 1591 168 168 ILE HB H 1.796 0.02 1 1592 168 168 ILE HG12 H 1.845 0.02 2 1593 168 168 ILE HG13 H 1.406 0.02 2 1594 168 168 ILE HG2 H 1.106 0.02 . 1595 168 168 ILE HD1 H 0.872 0.02 . 1596 168 168 ILE C C 173.923 0.30 1 1597 168 168 ILE CA C 57.376 0.30 1 1598 168 168 ILE CB C 38.938 0.30 1 1599 168 168 ILE CG1 C 24.662 0.30 1 1600 168 168 ILE CG2 C 15.535 0.30 1 1601 168 168 ILE CD1 C 10.718 0.30 1 1602 168 168 ILE N N 116.914 0.30 1 1603 169 169 GLY H H 8.942 0.02 1 1604 169 169 GLY HA2 H 4.134 0.02 2 1605 169 169 GLY HA3 H 4.396 0.02 2 1606 169 169 GLY C C 169.252 0.30 1 1607 169 169 GLY CA C 42.925 0.30 1 1608 169 169 GLY N N 114.527 0.30 1 1609 170 170 ALA H H 8.321 0.02 1 1610 170 170 ALA HA H 4.424 0.02 1 1611 170 170 ALA HB H 1.318 0.02 . 1612 170 170 ALA C C 174.985 0.30 1 1613 170 170 ALA CA C 49.344 0.30 1 1614 170 170 ALA CB C 17.087 0.30 1 1615 170 170 ALA N N 123.678 0.30 1 1616 171 171 LEU H H 8.182 0.02 1 1617 171 171 LEU HA H 4.405 0.02 1 1618 171 171 LEU HB2 H 1.617 0.02 2 1619 171 171 LEU HB3 H 2.268 0.02 2 1620 171 171 LEU HG H 1.092 0.02 1 1621 171 171 LEU HD1 H 0.902 0.02 . 1622 171 171 LEU HD2 H 0.518 0.02 . 1623 171 171 LEU C C 174.478 0.30 1 1624 171 171 LEU CA C 52.634 0.30 1 1625 171 171 LEU CB C 40.111 0.30 1 1626 171 171 LEU CG C 29.482 0.30 1 1627 171 171 LEU CD1 C 25.364 0.30 2 1628 171 171 LEU CD2 C 21.384 0.30 2 1629 171 171 LEU N N 122.139 0.30 1 1630 172 172 GLU H H 8.318 0.02 1 1631 172 172 GLU HA H 4.349 0.02 1 1632 172 172 GLU HB2 H 1.987 0.02 2 1633 172 172 GLU HB3 H 1.987 0.02 2 1634 172 172 GLU HG2 H 2.273 0.02 2 1635 172 172 GLU HG3 H 2.273 0.02 2 1636 172 172 GLU C C 173.157 0.30 1 1637 172 172 GLU CA C 53.731 0.30 1 1638 172 172 GLU CB C 28.19 0.30 1 1639 172 172 GLU CG C 33.722 0.30 1 1640 172 172 GLU N N 121.622 0.30 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s _Mol_system_component_name CtCBM11 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 6 GLY N 0.675 0.015 2 7 GLU N 0.551 0.001 3 8 LYS N 0.578 0.003 4 9 MET N 0.563 0.003 5 10 LEU N 0.567 0.002 6 11 ASP N 0.544 0.002 7 12 ASP N 0.530 0.002 8 13 PHE N 0.512 0.002 9 14 GLU N 0.541 0.001 10 15 GLY N 0.576 0.001 11 16 VAL N 0.676 0.002 12 17 LEU N 0.610 0.002 13 18 ASN N 0.607 0.003 14 19 TRP N 0.620 0.001 15 20 GLY N 0.559 0.002 16 21 SER N 0.583 0.002 17 22 TYR N 0.514 0.002 18 23 SER N 0.528 0.001 19 24 GLY N 0.533 0.002 20 25 GLU N 0.493 0.002 21 26 GLY N 0.544 0.004 22 27 ALA N 0.513 0.001 23 28 LYS N 0.537 0.001 24 29 VAL N 0.552 0.002 25 30 SER N 0.516 0.001 26 31 THR N 0.524 0.001 27 32 LYS N 0.538 0.002 28 33 ILE N 0.558 0.002 29 34 VAL N 0.524 0.002 30 35 SER N 0.554 0.002 31 36 GLY N 0.542 0.002 32 37 LYS N 0.523 0.004 33 38 THR N 0.557 0.002 34 40 ASN N 0.554 0.002 35 41 GLY N 0.544 0.002 36 42 MET N 0.526 0.002 37 43 GLU N 0.506 0.002 38 44 VAL N 0.519 0.002 39 45 SER N 0.536 0.002 40 46 TYR N 0.505 0.003 41 47 THR N 0.521 0.002 42 48 GLY N 0.556 0.002 43 49 THR N 0.549 0.002 44 51 ASP N 0.585 0.003 45 52 GLY N 0.561 0.002 46 53 TYR N 0.561 0.002 47 54 TRP N 0.527 0.003 48 55 GLY N 0.519 0.002 49 56 THR N 0.513 0.002 50 57 VAL N 0.519 0.002 51 59 SER N 0.557 0.002 52 60 LEU N 0.634 0.002 53 62 ASP N 0.598 0.002 54 63 GLY N 0.663 0.003 55 65 TRP N 0.564 0.002 56 66 SER N 0.499 0.002 57 70 LYS N 0.538 0.003 58 71 ILE N 0.504 0.002 59 72 SER N 0.502 0.001 60 73 PHE N 0.500 0.002 61 74 ASP N 0.505 0.001 62 75 ILE N 0.503 0.001 63 76 LYS N 0.510 0.002 64 77 SER N 0.461 0.005 65 78 VAL N 0.629 0.003 66 79 ASP N 0.583 0.002 67 80 GLY N 0.580 0.009 68 81 SER N 0.548 0.004 69 82 ALA N 0.629 0.021 70 83 ASN N 0.650 0.003 71 84 GLU N 0.568 0.002 72 85 ILE N 0.521 0.002 73 86 ARG N 0.524 0.003 74 87 PHE N 0.505 0.002 75 88 MET N 0.505 0.002 76 89 ILE N 0.527 0.003 77 90 ALA N 0.509 0.002 78 91 GLU N 0.532 0.004 79 92 LYS N 0.578 0.004 80 93 SER N 0.572 0.003 81 94 ILE N 0.519 0.002 82 95 ASN N 0.538 0.002 83 96 GLY N 0.585 0.002 84 97 VAL N 0.606 0.001 85 98 GLY N 0.596 0.004 86 99 ASP N 0.581 0.002 87 100 GLY N 0.560 0.003 88 101 GLU N 0.560 0.004 89 102 HIS N 0.545 0.007 90 103 TRP N 0.527 0.002 91 104 VAL N 0.513 0.003 92 105 TYR N 0.519 0.002 93 106 SER N 0.559 0.002 94 107 ILE N 0.535 0.002 95 110 ASP N 0.530 0.002 96 113 TRP N 0.650 0.003 97 114 LYS N 0.547 0.002 98 115 THR N 0.565 0.002 99 116 ILE N 0.521 0.002 100 117 GLU N 0.556 0.001 101 118 ILE N 0.532 0.001 102 120 PHE N 0.534 0.002 103 121 SER N 0.514 0.001 104 122 SER N 0.541 0.002 105 123 PHE N 0.567 0.002 106 124 ARG N 0.548 0.003 107 125 ARG N 0.543 0.003 108 126 ARG N 0.636 0.003 109 127 LEU N 0.522 0.004 110 128 ASP N 0.517 0.003 111 129 TYR N 0.567 0.002 112 130 GLN N 0.573 0.003 113 133 GLY N 0.514 0.003 114 134 GLN N 0.520 0.002 115 135 ASP N 0.525 0.003 116 136 MET N 0.525 0.003 117 137 SER N 0.504 0.003 118 138 GLY N 0.501 0.003 119 139 THR N 0.493 0.003 120 140 LEU N 0.579 0.003 121 141 ASP N 0.565 0.003 122 142 LEU N 0.548 0.002 123 143 ASP N 0.526 0.002 124 144 ASN N 0.577 0.002 125 145 ILE N 0.561 0.002 126 146 ASP N 0.501 0.004 127 147 SER N 0.503 0.002 128 148 ILE N 0.514 0.002 129 149 HIS N 0.521 0.003 130 150 PHE N 0.548 0.002 131 151 MET N 0.529 0.002 132 152 TYR N 0.517 0.003 133 153 ALA N 0.539 0.005 134 154 ASN N 0.631 0.002 135 156 LYS N 0.570 0.001 136 158 GLY N 0.514 0.002 137 159 LYS N 0.550 0.002 138 160 PHE N 0.495 0.001 139 161 VAL N 0.518 0.002 140 162 VAL N 0.524 0.002 141 163 ASP N 0.512 0.001 142 164 ASN N 0.527 0.002 143 165 ILE N 0.500 0.000 144 166 LYS N 0.482 0.002 145 167 LEU N 0.514 0.003 146 168 ILE N 0.514 0.002 147 169 GLY N 0.519 0.002 148 170 ALA N 0.602 0.002 149 171 LEU N 0.660 0.002 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s _Mol_system_component_name CtCBM11 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 6 GLY N 0.848 0.500 . . 2 7 GLU N 0.114 0.001 . . 3 8 LYS N 0.112 0.002 . . 4 9 MET N 0.124 0.003 . . 5 10 LEU N 0.130 0.002 . . 6 11 ASP N 0.135 0.002 . . 7 12 ASP N 0.132 0.001 . . 8 13 PHE N 0.118 0.001 . . 9 14 GLU N 0.123 0.001 . . 10 15 GLY N 0.156 0.001 . . 11 16 VAL N 0.202 0.002 . . 12 17 LEU N 0.180 0.003 . . 13 18 ASN N 0.163 0.004 . . 14 19 TRP N 0.143 0.002 . . 15 20 GLY N 0.132 0.002 . . 16 21 SER N 0.152 0.003 . . 17 22 TYR N 0.128 0.001 . . 18 23 SER N 0.136 0.001 . . 19 24 GLY N 0.121 0.002 . . 20 25 GLU N 0.128 0.002 . . 21 26 GLY N 0.126 0.006 . . 22 27 ALA N 0.121 0.001 . . 23 28 LYS N 0.125 0.002 . . 24 29 VAL N 0.125 0.001 . . 25 30 SER N 0.128 0.001 . . 26 31 THR N 0.130 0.001 . . 27 32 LYS N 0.128 0.001 . . 28 33 ILE N 0.138 0.001 . . 29 34 VAL N 0.120 0.001 . . 30 35 SER N 0.126 0.002 . . 31 36 GLY N 0.133 0.002 . . 32 37 LYS N 0.120 0.003 . . 33 38 THR N 0.121 0.002 . . 34 40 ASN N 0.120 0.002 . . 35 41 GLY N 0.121 0.001 . . 36 42 MET N 0.131 0.002 . . 37 43 GLU N 0.124 0.001 . . 38 44 VAL N 0.125 0.002 . . 39 45 SER N 0.123 0.001 . . 40 46 TYR N 0.123 0.002 . . 41 47 THR N 0.127 0.002 . . 42 48 GLY N 0.139 0.003 . . 43 49 THR N 0.113 0.001 . . 44 51 ASP N 0.146 0.003 . . 45 52 GLY N 0.135 0.002 . . 46 53 TYR N 0.134 0.002 . . 47 54 TRP N 0.124 0.003 . . 48 55 GLY N 0.124 0.002 . . 49 56 THR N 0.127 0.002 . . 50 57 VAL N 0.123 0.002 . . 51 59 SER N 0.136 0.002 . . 52 60 LEU N 0.156 0.002 . . 53 62 ASP N 0.148 0.002 . . 54 63 GLY N 0.196 0.004 . . 55 65 TRP N 0.110 0.002 . . 56 66 SER N 0.123 0.002 . . 57 70 LYS N 0.127 0.002 . . 58 71 ILE N 0.112 0.001 . . 59 72 SER N 0.120 0.001 . . 60 73 PHE N 0.113 0.001 . . 61 74 ASP N 0.128 0.002 . . 62 75 ILE N 0.122 0.001 . . 63 76 LYS N 0.118 0.002 . . 64 77 SER N 0.103 0.002 . . 65 78 VAL N 0.170 0.003 . . 66 79 ASP N 0.164 0.004 . . 67 80 GLY N 0.132 0.008 . . 68 81 SER N 0.181 0.006 . . 69 82 ALA N 0.173 0.017 . . 70 83 ASN N 0.185 0.003 . . 71 84 GLU N 0.145 0.002 . . 72 85 ILE N 0.111 0.002 . . 73 86 ARG N 0.121 0.003 . . 74 87 PHE N 0.126 0.002 . . 75 88 MET N 0.115 0.002 . . 76 89 ILE N 0.135 0.002 . . 77 90 ALA N 0.119 0.002 . . 78 91 GLU N 0.127 0.003 . . 79 92 LYS N 0.125 0.002 . . 80 93 SER N 0.141 0.002 . . 81 94 ILE N 0.112 0.003 . . 82 95 ASN N 0.131 0.002 . . 83 96 GLY N 0.179 0.003 . . 84 97 VAL N 0.197 0.002 . . 85 98 GLY N 0.165 0.004 . . 86 99 ASP N 0.125 0.001 . . 87 100 GLY N 0.129 0.002 . . 88 101 GLU N 0.190 0.005 . . 89 102 HIS N 0.094 0.005 . . 90 103 TRP N 0.134 0.002 . . 91 104 VAL N 0.120 0.003 . . 92 105 TYR N 0.124 0.002 . . 93 106 SER N 0.138 0.003 . . 94 107 ILE N 0.119 0.002 . . 95 110 ASP N 0.131 0.002 . . 96 113 TRP N 0.167 0.003 . . 97 114 LYS N 0.125 0.002 . . 98 115 THR N 0.132 0.002 . . 99 116 ILE N 0.123 0.002 . . 100 117 GLU N 0.136 0.002 . . 101 118 ILE N 0.134 0.001 . . 102 120 PHE N 0.110 0.002 . . 103 121 SER N 0.120 0.002 . . 104 122 SER N 0.128 0.002 . . 105 123 PHE N 0.136 0.002 . . 106 124 ARG N 0.130 0.003 . . 107 125 ARG N 0.129 0.002 . . 108 126 ARG N 0.163 0.002 . . 109 127 LEU N 0.111 0.004 . . 110 128 ASP N 0.115 0.003 . . 111 129 TYR N 0.128 0.002 . . 112 130 GLN N 0.121 0.003 . . 113 133 GLY N 0.100 0.002 . . 114 134 GLN N 0.112 0.002 . . 115 135 ASP N 0.095 0.003 . . 116 136 MET N 0.077 0.002 . . 117 137 SER N 0.108 0.003 . . 118 138 GLY N 0.115 0.004 . . 119 139 THR N 0.138 0.009 . . 120 140 LEU N 0.133 0.002 . . 121 141 ASP N 0.114 0.002 . . 122 142 LEU N 0.130 0.002 . . 123 143 ASP N 0.119 0.001 . . 124 144 ASN N 0.146 0.002 . . 125 145 ILE N 0.113 0.001 . . 126 146 ASP N 0.140 0.003 . . 127 147 SER N 0.125 0.002 . . 128 148 ILE N 0.132 0.002 . . 129 149 HIS N 0.120 0.002 . . 130 150 PHE N 0.131 0.001 . . 131 151 MET N 0.120 0.002 . . 132 152 TYR N 0.120 0.002 . . 133 153 ALA N 0.110 0.005 . . 134 154 ASN N 0.180 0.004 . . 135 156 LYS N 0.126 0.001 . . 136 158 GLY N 0.129 0.002 . . 137 159 LYS N 0.142 0.002 . . 138 160 PHE N 0.118 0.001 . . 139 161 VAL N 0.124 0.002 . . 140 162 VAL N 0.117 0.002 . . 141 163 ASP N 0.136 0.002 . . 142 164 ASN N 0.133 0.002 . . 143 165 ILE N 0.115 0.000 . . 144 166 LYS N 0.115 0.002 . . 145 167 LEU N 0.129 0.002 . . 146 168 ILE N 0.083 0.001 . . 147 169 GLY N 0.090 0.002 . . 148 170 ALA N 0.142 0.002 . . 149 171 LEU N 0.232 0.003 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name CtCBM11 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 6 GLY 0.364 0.028 7 GLU 0.725 0.006 8 LYS 0.757 0.012 9 MET 0.824 0.011 10 LEU 0.841 0.010 11 ASP 0.838 0.008 12 ASP 0.819 0.007 13 PHE 0.799 0.007 14 GLU 0.822 0.006 15 GLY 0.801 0.005 16 VAL 0.710 0.005 17 LEU 0.677 0.005 18 ASN 0.643 0.009 19 TRP 0.787 0.006 20 GLY 0.796 0.008 21 SER 0.777 0.008 22 TYR 0.821 0.007 23 SER 0.855 0.005 24 GLY 0.815 0.008 25 GLU 0.900 0.010 26 GLY 0.839 0.013 27 ALA 0.830 0.006 28 LYS 0.799 0.008 29 VAL 0.811 0.007 30 SER 0.817 0.007 31 THR 0.857 0.006 32 LYS 0.799 0.010 33 ILE 0.788 0.007 34 VAL 0.828 0.007 35 SER 0.830 0.006 36 GLY 0.813 0.007 37 LYS 0.845 0.014 38 THR 0.815 0.009 40 ASN 0.828 0.008 41 GLY 0.829 0.007 42 MET 0.806 0.009 43 GLU 0.821 0.007 44 VAL 0.841 0.012 45 SER 0.816 0.007 46 TYR 0.802 0.012 47 THR 0.797 0.013 48 GLY 0.764 0.009 49 THR 0.838 0.007 51 ASP 0.805 0.010 52 GLY 0.792 0.006 53 TYR 0.805 0.007 54 TRP 0.831 0.008 55 GLY 0.833 0.009 56 THR 0.834 0.009 57 VAL 0.832 0.010 59 SER 0.756 0.008 60 LEU 0.762 0.008 62 ASP 0.780 0.007 63 GLY 0.761 0.006 65 TRP 0.801 0.010 66 SER 0.812 0.007 70 LYS 0.799 0.010 71 ILE 0.837 0.008 72 SER 0.811 0.007 73 PHE 0.874 0.007 74 ASP 0.793 0.006 75 ILE 0.827 0.007 76 LYS 0.832 0.006 77 SER 0.957 0.018 78 VAL 0.622 0.013 79 ASP 0.611 0.008 80 GLY 0.748 0.041 81 SER 0.727 0.014 82 ALA 0.556 0.052 83 ASN 0.601 0.010 84 GLU 0.768 0.011 85 ILE 0.783 0.013 86 ARG 0.842 0.013 87 PHE 0.821 0.009 88 MET 0.815 0.010 89 ILE 0.767 0.011 90 ALA 0.855 0.011 91 GLU 0.864 0.012 92 LYS 0.800 0.012 93 SER 0.794 0.009 94 ILE 0.793 0.010 95 ASN 0.756 0.007 96 GLY 0.625 0.007 97 VAL 0.564 0.007 98 GLY 0.650 0.010 99 ASP 0.745 0.008 100 GLY 0.772 0.011 101 GLU 0.706 0.012 102 HIS 0.820 0.027 103 TRP 0.853 0.015 104 VAL 0.808 0.015 105 TYR 0.839 0.009 106 SER 0.881 0.012 107 ILE 0.792 0.011 110 ASP 0.799 0.012 113 TRP 0.767 0.009 114 LYS 0.797 0.010 115 THR 0.808 0.008 116 ILE 0.824 0.008 117 GLU 0.811 0.007 118 ILE 0.803 0.007 120 PHE 0.856 0.010 121 SER 0.876 0.007 122 SER 0.789 0.007 123 PHE 0.707 0.009 124 ARG 0.790 0.011 125 ARG 0.771 0.010 126 ARG 0.664 0.011 127 LEU 0.852 0.016 128 ASP 0.867 0.012 129 TYR 0.856 0.008 130 GLN 0.843 0.011 133 GLY 0.811 0.011 134 GLN 0.812 0.010 135 ASP 0.819 0.012 136 MET 0.832 0.016 137 SER 0.845 0.010 138 GLY 0.838 0.011 139 THR 0.837 0.010 140 LEU 0.787 0.010 141 ASP 0.817 0.011 142 LEU 0.784 0.009 143 ASP 0.806 0.006 144 ASN 0.710 0.008 145 ILE 0.801 0.011 146 ASP 0.836 0.013 147 SER 0.808 0.008 148 ILE 0.834 0.009 149 HIS 0.796 0.010 150 PHE 0.817 0.010 151 MET 0.853 0.008 152 TYR 0.810 0.009 153 ALA 0.842 0.019 154 ASN 0.826 0.011 156 LYS 0.855 0.008 158 GLY 0.781 0.010 159 LYS 0.790 0.009 160 PHE 0.792 0.008 161 VAL 0.812 0.006 162 VAL 0.778 0.012 163 ASP 0.759 0.005 164 ASN 0.788 0.008 165 ILE 0.827 0.008 166 LYS 0.789 0.008 167 LEU 0.726 0.009 168 ILE 0.792 0.008 169 GLY 0.782 0.011 170 ALA 0.565 0.006 171 LEU 0.416 0.006 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name CtCBM11 _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 SER N 2 0.79 1.30E-02 2.09E-11 7.71E-12 . . . . . . . . . . 7 GLU N 4 0.86 1.90E-03 1.04E-10 4.27E-12 . . . . . . . . . . 8 LYS N 4 0.80 4.50E-03 4.65E-11 4.21E-12 . . . . . . . . . . 9 MET N 4 0.85 5.00E-03 3.03E-11 4.84E-12 . . . . . . . . . . 10 LEU N 4 0.81 3.20E-03 1.68E-11 3.62E-12 . . . . . . . . . . 11 ASP N 2 0.85 3.30E-03 2.44E-11 4.29E-12 . . . . . . . . . . 12 ASP N 2 0.87 3.80E-03 3.82E-11 4.62E-12 . . . . . . . . . . 13 PHE N 4 0.91 3.80E-03 8.14E-11 8.19E-12 . . . . . . . . . . 14 GLU N 4 0.86 2.60E-03 3.47E-11 3.16E-12 . . . . . . . . . . 15 GLY N 5 0.88 1.03E-02 8.49E-10 8.93E-11 . . . . . . . . . . 16 VAL N 5 0.74 1.07E-02 9.28E-10 4.49E-11 . . . . . . . . . . 17 LEU N 5 0.67 1.43E-02 1.00E-09 4.52E-11 . . . . . . . . . . 18 ASN N 5 0.80 2.84E-02 4.43E-10 1.21E-10 . . . . . . . . . . 19 TRP N 4 0.74 1.90E-03 2.52E-11 1.62E-12 . . . . . . . . . . 20 GLY N 2 0.84 3.20E-03 4.12E-11 3.69E-12 . . . . . . . . . . 21 SER N 5 0.85 2.01E-02 8.16E-10 1.31E-10 . . . . . . . . . . 22 TYR N 2 0.90 3.30E-03 5.76E-11 6.35E-12 . . . . . . . . . . 23 SER N 5 0.93 9.50E-03 1.42E-09 2.71E-10 . . . . . . . . . . 24 GLY N 4 0.87 3.90E-03 4.11E-11 5.03E-12 . . . . . . . . . . 25 GLU N 6 0.88 2.58E-02 5.65E-09 1.34E-09 . . . . . . . . . . 26 GLY N 2 0.85 6.90E-03 2.23E-11 5.84E-12 . . . . . . . . . . 27 ALA N 4 0.91 2.70E-03 5.34E-11 5.49E-12 . . . . . . . . . . 28 LYS N 4 0.86 2.90E-03 5.11E-11 4.93E-12 . . . . . . . . . . 29 VAL N 4 0.84 3.20E-03 3.42E-11 3.18E-12 . . . . . . . . . . 30 SER N 2 0.90 3.00E-03 5.66E-11 6.08E-12 . . . . . . . . . . 31 THR N 5 0.96 1.20E-02 9.13E-10 3.48E-10 . . . . . . . . . . 32 LYS N 4 0.86 3.30E-03 4.95E-11 5.25E-12 . . . . . . . . . . 33 ILE N 5 0.90 1.23E-02 5.89E-10 1.11E-10 . . . . . . . . . . 34 VAL N 4 0.90 3.10E-03 4.51E-11 5.40E-12 . . . . . . . . . . 35 SER N 4 0.84 2.70E-03 2.54E-11 2.49E-12 . . . . . . . . . . 36 GLY N 2 0.86 2.90E-03 4.14E-11 3.81E-12 . . . . . . . . . . 37 LYS N 2 0.92 7.50E-03 4.20E-11 1.35E-11 . . . . . . . . . . 38 THR N 4 0.86 3.60E-03 4.01E-11 4.66E-12 . . . . . . . . . . 40 ASN N 4 0.84 3.30E-03 2.70E-11 3.47E-12 . . . . . . . . . . 41 GLY N 4 0.87 3.20E-03 3.33E-11 3.99E-12 . . . . . . . . . . 42 MET N 5 0.91 1.85E-02 6.71E-10 1.90E-10 . . . . . . . . . . 43 GLU N 2 0.92 3.30E-03 6.54E-11 7.34E-12 . . . . . . . . . . 44 VAL N 2 0.90 4.80E-03 3.48E-11 8.89E-12 . . . . . . . . . . 45 SER N 4 0.86 3.40E-03 3.81E-11 3.94E-12 . . . . . . . . . . 46 TYR N 2 0.93 6.00E-03 1.18E-10 4.09E-11 . . . . . . . . . . 47 THR N 4 0.88 4.40E-03 5.88E-11 8.58E-12 . . . . . . . . . . 48 GLY N 2 0.83 3.90E-03 5.76E-11 4.63E-12 . . . . . . . . . . 49 THR N 4 0.86 3.10E-03 2.50E-11 3.53E-12 . . . . . . . . . . 51 ASP N 2 0.79 3.90E-03 2.74E-11 3.31E-12 . . . . . . . . . . 52 GLY N 4 0.82 2.40E-03 3.80E-11 2.69E-12 . . . . . . . . . . 53 TYR N 2 0.83 3.10E-03 3.54E-11 2.85E-12 . . . . . . . . . . 54 TRP N 2 0.89 4.90E-03 3.87E-11 5.71E-12 . . . . . . . . . . 55 GLY N 2 0.90 4.30E-03 4.37E-11 8.05E-12 . . . . . . . . . . 56 THR N 2 0.91 3.20E-03 4.79E-11 7.46E-12 . . . . . . . . . . 57 VAL N 4 0.90 4.80E-03 4.22E-11 8.16E-12 . . . . . . . . . . 59 SER N 2 0.83 3.10E-03 5.88E-11 3.47E-12 . . . . . . . . . . 60 LEU N 2 0.73 2.90E-03 3.02E-11 1.84E-12 . . . . . . . . . . 62 ASP N 2 0.77 2.50E-03 3.19E-11 1.90E-12 . . . . . . . . . . 63 GLY N 5 0.70 1.93E-02 1.43E-09 9.71E-11 . . . . . . . . . . 65 TRP N 4 0.86 4.10E-03 4.67E-11 5.32E-12 . . . . . . . . . . 66 SER N 4 0.92 3.50E-03 7.72E-11 8.85E-12 . . . . . . . . . . 70 LYS N 2 0.87 4.50E-03 5.26E-11 6.31E-12 . . . . . . . . . . 71 ILE N 4 0.94 3.50E-03 6.99E-11 1.17E-11 . . . . . . . . . . 72 SER N 4 0.91 2.70E-03 7.62E-11 7.75E-12 . . . . . . . . . . 73 PHE N 3 0.93 3.20E-03 0.00E+00 0.00E+00 . . . . . . . . . . 74 ASP N 2 0.90 2.80E-03 8.17E-11 6.63E-12 . . . . . . . . . . 75 ILE N 2 0.93 2.90E-03 7.32E-11 9.00E-12 . . . . . . . . . . 76 LYS N 4 0.92 3.60E-03 6.20E-11 7.59E-12 . . . . . . . . . . 77 SER N 6 0.92 3.82E-02 5.65E-09 1.54E-09 . . . . . . . . . . 78 VAL N 5 0.75 2.15E-02 5.57E-10 7.17E-11 . . . . . . . . . . 79 ASP N 5 0.71 2.79E-02 6.50E-10 7.91E-11 . . . . . . . . . . 80 GLY N 2 0.82 1.51E-02 5.68E-11 1.79E-11 . . . . . . . . . . 81 SER N 5 0.63 2.96E-02 1.39E-09 1.17E-10 . . . . . . . . . . 82 ALA N 2 0.70 2.35E-02 8.19E-11 1.71E-11 . . . . . . . . . . 83 ASN N 5 0.72 1.87E-02 5.95E-10 5.57E-11 . . . . . . . . . . 84 GLU N 5 0.84 1.78E-02 8.29E-10 1.15E-10 . . . . . . . . . . 85 ILE N 4 0.92 5.40E-03 1.42E-10 2.79E-11 . . . . . . . . . . 86 ARG N 2 0.90 5.20E-03 3.57E-11 1.04E-11 . . . . . . . . . . 87 PHE N 2 0.92 4.30E-03 7.21E-11 1.04E-11 . . . . . . . . . . 88 MET N 4 0.92 4.40E-03 7.44E-11 1.17E-11 . . . . . . . . . . 89 ILE N 2 0.86 4.80E-03 7.38E-11 7.13E-12 . . . . . . . . . . 90 ALA N 4 0.92 4.90E-03 3.36E-11 1.16E-11 . . . . . . . . . . 91 GLU N 1 0.90 6.00E-03 0.00E+00 0.00E+00 . . . . . . . . . . 92 LYS N 2 0.84 5.60E-03 4.07E-11 5.40E-12 . . . . . . . . . . 93 SER N 2 0.81 4.10E-03 3.48E-11 3.42E-12 . . . . . . . . . . 94 ILE N 4 0.91 4.50E-03 9.71E-11 1.24E-11 . . . . . . . . . . 95 ASN N 2 0.86 2.80E-03 7.94E-11 4.56E-12 . . . . . . . . . . 96 GLY N 5 0.67 1.87E-02 8.07E-10 5.09E-11 . . . . . . . . . . 97 VAL N 5 0.58 1.00E-02 8.48E-10 2.40E-11 . . . . . . . . . . 98 GLY N 5 0.71 2.28E-02 7.90E-10 7.14E-11 . . . . . . . . . . 99 ASP N 4 0.80 2.80E-03 5.02E-11 2.85E-12 . . . . . . . . . . 100 GLY N 4 0.83 4.90E-03 5.26E-11 4.72E-12 . . . . . . . . . . 101 GLU N 5 0.55 2.08E-02 1.47E-09 9.17E-11 . . . . . . . . . . 102 HIS N 4 0.86 1.18E-02 3.51E-11 1.45E-11 . . . . . . . . . . 103 TRP N 2 0.88 4.70E-03 2.41E-11 9.38E-12 . . . . . . . . . . 104 VAL N 4 0.91 6.90E-03 7.27E-11 1.62E-11 . . . . . . . . . . 105 TYR N 2 0.92 3.20E-03 4.75E-11 8.24E-12 . . . . . . . . . . 106 SER N 1 0.84 3.50E-03 0.00E+00 0.00E+00 . . . . . . . . . . 107 ILE N 2 0.90 4.40E-03 7.81E-11 9.69E-12 . . . . . . . . . . 110 ASP N 4 0.86 4.90E-03 4.79E-11 6.99E-12 . . . . . . . . . . 113 TRP N 5 0.87 2.74E-02 6.30E-10 1.86E-10 . . . . . . . . . . 114 LYS N 2 0.87 4.20E-03 5.25E-11 5.65E-12 . . . . . . . . . . 115 THR N 5 0.91 1.68E-02 6.36E-10 1.72E-10 . . . . . . . . . . 116 ILE N 4 0.89 4.00E-03 4.61E-11 6.04E-12 . . . . . . . . . . 117 GLU N 4 0.82 2.60E-03 3.01E-11 2.81E-12 . . . . . . . . . . 118 ILE N 2 0.86 2.50E-03 4.78E-11 3.91E-12 . . . . . . . . . . 120 PHE N 4 0.89 3.40E-03 2.15E-11 6.40E-12 . . . . . . . . . . 121 SER N 1 0.94 2.70E-03 0.00E+00 0.00E+00 . . . . . . . . . . 122 SER N 4 0.85 3.90E-03 4.93E-11 3.72E-12 . . . . . . . . . . 123 PHE N 2 0.81 3.10E-03 7.62E-11 3.74E-12 . . . . . . . . . . 124 ARG N 2 0.85 4.90E-03 4.86E-11 5.72E-12 . . . . . . . . . . 125 ARG N 2 0.87 4.90E-03 7.03E-11 6.89E-12 . . . . . . . . . . 126 ARG N 2 0.70 3.50E-03 4.76E-11 2.46E-12 . . . . . . . . . . 127 LEU N 4 0.90 7.30E-03 2.69E-11 1.22E-11 . . . . . . . . . . 128 ASP N 3 0.92 4.60E-03 0.00E+00 0.00E+00 . . . . . . . . . . 129 TYR N 2 0.85 3.70E-03 1.49E-11 3.74E-12 . . . . . . . . . . 130 GLN N 4 0.82 5.30E-03 1.75E-11 4.22E-12 . . . . . . . . . . 133 GLY N 4 0.91 5.60E-03 7.01E-11 1.11E-11 . . . . . . . . . . 134 GLN N 4 0.91 4.60E-03 6.83E-11 1.01E-11 . . . . . . . . . . 135 ASP N 4 0.89 5.60E-03 4.78E-11 8.48E-12 . . . . . . . . . . 136 MET N 4 0.92 7.40E-03 6.15E-11 1.98E-11 . . . . . . . . . . 137 SER N 4 0.93 5.40E-03 5.10E-11 1.27E-11 . . . . . . . . . . 138 GLY N 2 0.95 6.80E-03 8.87E-11 5.25E-11 . . . . . . . . . . 139 THR N 5 0.78 7.09E-02 2.36E-09 7.59E-10 . . . . . . . . . . 140 LEU N 2 0.82 4.20E-03 3.86E-11 3.70E-12 . . . . . . . . . . 141 ASP N 4 0.84 4.80E-03 3.15E-11 5.28E-12 . . . . . . . . . . 142 LEU N 2 0.85 3.70E-03 5.23E-11 5.09E-12 . . . . . . . . . . 143 ASP N 4 0.88 3.00E-03 5.55E-11 4.24E-12 . . . . . . . . . . 144 ASN N 4 0.77 2.70E-03 5.71E-11 2.60E-12 . . . . . . . . . . 145 ILE N 4 0.86 4.10E-03 4.48E-11 5.78E-12 . . . . . . . . . . 146 ASP N 5 0.86 2.68E-02 1.68E-09 5.21E-10 . . . . . . . . . . 147 SER N 2 0.92 4.10E-03 9.36E-11 1.23E-11 . . . . . . . . . . 148 ILE N 5 0.90 1.42E-02 1.17E-09 2.20E-10 . . . . . . . . . . 149 HIS N 4 0.89 5.10E-03 6.65E-11 8.36E-12 . . . . . . . . . . 150 PHE N 2 0.86 3.50E-03 3.50E-11 4.81E-12 . . . . . . . . . . 151 MET N 4 0.89 3.60E-03 2.42E-11 5.71E-12 . . . . . . . . . . 152 TYR N 2 0.92 5.60E-03 8.26E-11 1.34E-11 . . . . . . . . . . 153 ALA N 2 0.91 9.40E-03 3.82E-11 1.64E-11 . . . . . . . . . . 154 ASN N 5 0.83 2.52E-02 1.63E-09 3.45E-10 . . . . . . . . . . 156 LYS N 4 0.84 2.60E-03 1.43E-11 3.23E-12 . . . . . . . . . . 158 GLY N 2 0.89 4.10E-03 7.98E-11 9.04E-12 . . . . . . . . . . 159 LYS N 2 0.83 3.80E-03 4.19E-11 4.06E-12 . . . . . . . . . . 160 PHE N 4 0.93 3.70E-03 1.41E-10 1.98E-11 . . . . . . . . . . 161 VAL N 2 0.90 3.10E-03 5.80E-11 5.13E-12 . . . . . . . . . . 162 VAL N 4 0.88 4.30E-03 7.59E-11 8.95E-12 . . . . . . . . . . 163 ASP N 5 0.84 1.31E-02 7.38E-10 7.68E-11 . . . . . . . . . . 164 ASN N 2 0.87 3.70E-03 6.15E-11 4.93E-12 . . . . . . . . . . 165 ILE N 4 0.92 2.20E-03 6.19E-11 8.79E-12 . . . . . . . . . . 166 LYS N 4 0.92 3.42E-02 4.06E-10 2.71E-10 . . . . . . . . . . 167 LEU N 2 0.87 4.50E-03 1.29E-10 1.34E-11 . . . . . . . . . . 168 ILE N 4 0.93 4.30E-03 1.56E-10 3.27E-11 . . . . . . . . . . 169 GLY N 4 0.91 5.30E-03 1.11E-10 1.50E-11 . . . . . . . . . . 170 ALA N 4 0.71 2.20E-03 8.53E-11 2.01E-12 . . . . . . . . . . 171 LEU N 5 0.51 9.20E-03 6.93E-10 1.64E-11 . . . . . . . . . . stop_ _Tau_s_value_units . save_