data_4782 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR assignments of the C-type lectin TC14 ; _BMRB_accession_number 4782 _BMRB_flat_file_name bmr4782.str _Entry_type original _Submission_date 2000-07-11 _Accession_date 2000-07-11 _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 Legge Glen B. . 2 Poget Sebastien F. . 3 Proctor Mark R. . 4 Freund Stefan M.V. . 5 Bycroft Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 585 "13C chemical shifts" 404 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-29 original author . stop_ _Original_release_date 2000-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N NMR assignments of the C-type lectin TC14 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Legge Glen B. . 2 Poget Sebastien F. . 3 Proctor Mark R. . 4 Freund Stefan M.V. . 5 Bycroft Mark . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 18 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 283 _Page_last 284 _Year 2000 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Poget SF, Legge GB, Proctor MR, Butler PJ, Bycroft M, Williams RL. Protein Structure, The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed with D -galactose. J Mol Biol. 1999 Jul 23;290(4):867-79. PMID: 10398588; UI: 99329135 ; _Citation_title 'The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed with D -galactose.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10398588 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Poget 'S. F.' F. . 2 Legge 'G. B.' B. . 3 Proctor 'M. R.' R. . 4 Butler 'P. J.' J. . 5 Bycroft M. . . 6 Williams 'R. L.' L. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 290 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 867 _Page_last 879 _Year 1999 _Details ; C-type lectins are calcium-dependent carbohydrate-recognising proteins. Isothermal titration calorimetry of the C-type Polyandrocarpa lectin (TC14) from the tunicate Polyandrocarpa misakiensis revealed the presence of a single calcium atom per monomer with a dissociation constant of 2.6 microM, and confirmed the specificity of TC14 for D -galactose and related monosaccharides. We have determined the 2.2 A X-ray crystal structure of Polyandrocarpa lectin complexed with D -galactose. Analytical ultracentrifugation revealed that TC14 behaves as a dimer in solution. This is reflected by the presence of two molecules in the asymmetric unit with the dimeric interface formed by antiparallel pairing of the two N-terminal beta-strands and hydrophobic interactions. TC14 adopts a typical C-type lectin fold with differences in structure from other C-type lectins mainly in the diverse loop regions and in the second alpha-helix, which is involved in the formation of the dimeric interface. The D -galactose is bound through coordination of the 3 and 4-hydroxyl oxygen atoms with a bound calcium atom. Additional hydrogen bonds are formed directly between serine, aspartate and glutamate side-chains of the protein and the sugar 3 and 4-hydroxyl groups. Comparison of the galactose binding by TC14 with the mannose binding by rat mannose-binding protein reveals how monosaccharide specificity is achieved in this lectin. A tryptophan side-chain close to the binding site and the distribution of hydrogen-bond acceptors and donors around the 3 and 4-hydroxyl groups of the sugar are essential determinants of specificity. These elements are, however, arranged in a very different way than in an engineered galactose-specific mutant of MBPA. Possible biological functions can more easily be understood from the fact that TC14 is a dimer under physiological conditions. ; save_ ################################## # Molecular system description # ################################## save_system_TC14 _Saveframe_category molecular_system _Mol_system_name 'Polyandrocarpa lectin' _Abbreviation_common TC14 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TC14 subunit 1' $TC14 'TC14 subunit 2' $TC14 'CA 1' $CA 'CA 2' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'TC14 subunit 1' 1 'TC14 subunit 2' 2 'CA 1' 2 'CA 2' stop_ loop_ _Biological_function 'Calcium-dependent D-galactose binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TC14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Polyandrocarpa lectin' _Abbreviation_common TC14 _Molecular_mass 14031 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MDYEILFSDETMNYADAGTY CQSRGMALVSSAMRDSTMVK AILAFTEVKGHDYWVGADNL QDGAYNFLWNDGVSLPTDSD LWSPNEPSNPQSWQLCVQIW SKYNLLDDVGCGGARRVICE KELDD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 TYR 4 GLU 5 ILE 6 LEU 7 PHE 8 SER 9 ASP 10 GLU 11 THR 12 MET 13 ASN 14 TYR 15 ALA 16 ASP 17 ALA 18 GLY 19 THR 20 TYR 21 CYS 22 GLN 23 SER 24 ARG 25 GLY 26 MET 27 ALA 28 LEU 29 VAL 30 SER 31 SER 32 ALA 33 MET 34 ARG 35 ASP 36 SER 37 THR 38 MET 39 VAL 40 LYS 41 ALA 42 ILE 43 LEU 44 ALA 45 PHE 46 THR 47 GLU 48 VAL 49 LYS 50 GLY 51 HIS 52 ASP 53 TYR 54 TRP 55 VAL 56 GLY 57 ALA 58 ASP 59 ASN 60 LEU 61 GLN 62 ASP 63 GLY 64 ALA 65 TYR 66 ASN 67 PHE 68 LEU 69 TRP 70 ASN 71 ASP 72 GLY 73 VAL 74 SER 75 LEU 76 PRO 77 THR 78 ASP 79 SER 80 ASP 81 LEU 82 TRP 83 SER 84 PRO 85 ASN 86 GLU 87 PRO 88 SER 89 ASN 90 PRO 91 GLN 92 SER 93 TRP 94 GLN 95 LEU 96 CYS 97 VAL 98 GLN 99 ILE 100 TRP 101 SER 102 LYS 103 TYR 104 ASN 105 LEU 106 LEU 107 ASP 108 ASP 109 VAL 110 GLY 111 CYS 112 GLY 113 GLY 114 ALA 115 ARG 116 ARG 117 VAL 118 ILE 119 CYS 120 GLU 121 LYS 122 GLU 123 LEU 124 ASP 125 ASP stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P16108 Lectin 100.00 125 100.00 100.00 2.47e-68 DBJ BAB16304 'C-type lectin TC14-1 [Polyandrocarpa misakiensis]' 100.00 145 100.00 100.00 8.27e-69 DBJ BAA13567 'TC14-1 [Polyandrocarpa misakiensis]' 93.60 117 100.00 100.00 1.77e-63 PDB 1TLG 'Structure Of A Tunicate C-Type Lectin Complexed With D- Galactose' 100.00 125 100.00 100.00 2.47e-68 PDB 1BYF 'Structure Of Tc14; A C-Type Lectin From The Tunicate Polyandrocarpa Misakiensis' 100.00 125 100.00 100.00 2.47e-68 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 10:53:37 2011 ; 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 $TC14 . 7723 Eukaryota Metazoa Polyandrocarpa misakiensis 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 $TC14 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TC14 1.5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TC14 1.5 mM [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TC14 1.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2.30 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_1H-15N_TOCSY-HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HMQC' _Sample_label . save_ save_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_1H-1H_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label . save_ save_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-13C_HCCH_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HCCH TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.0 0.1 n/a temperature 328 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TC14 subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HA H 4.12 0.05 1 2 . 1 MET HB2 H 2.06 0.05 1 3 . 1 MET HB3 H 2.06 0.05 1 4 . 1 MET C C 169.13 0.3 1 5 . 1 MET CA C 52.91 0.3 1 6 . 2 ASP H H 8.26 0.05 1 7 . 2 ASP HA H 5.09 0.05 1 8 . 2 ASP HB2 H 4.47 0.05 2 9 . 2 ASP HB3 H 2.56 0.05 2 10 . 2 ASP C C 172.94 0.3 1 11 . 2 ASP CA C 51.90 0.3 1 12 . 2 ASP CB C 40.81 0.3 1 13 . 2 ASP N N 125.06 0.3 1 14 . 3 TYR H H 10.37 0.05 1 15 . 3 TYR HA H 5.46 0.05 1 16 . 3 TYR HB2 H 3 0.05 2 17 . 3 TYR HB3 H 2.58 0.05 2 18 . 3 TYR HD1 H 6.94 0.05 1 19 . 3 TYR HD2 H 6.94 0.05 1 20 . 3 TYR C C 177.05 0.3 1 21 . 3 TYR CA C 57.3 0.3 1 22 . 3 TYR CB C 44.12 0.3 1 23 . 3 TYR N N 119.75 0.3 1 24 . 4 GLU H H 9.05 0.05 1 25 . 4 GLU HA H 5.4 0.05 1 26 . 4 GLU HB2 H 2.16 0.05 2 27 . 4 GLU HB3 H 1.95 0.05 2 28 . 4 GLU C C 173.84 0.3 1 29 . 4 GLU CA C 54.88 0.3 1 30 . 4 GLU CB C 31.09 0.3 1 31 . 4 GLU N N 118.5 0.3 1 32 . 5 ILE H H 8.81 0.05 1 33 . 5 ILE HA H 4.97 0.05 1 34 . 5 ILE HB H 1.83 0.05 1 35 . 5 ILE HG12 H 1.54 0.05 2 36 . 5 ILE HG13 H 1.29 0.05 2 37 . 5 ILE HG2 H 0.31 0.05 1 38 . 5 ILE HD1 H 0.54 0.05 1 39 . 5 ILE C C 171.47 0.3 1 40 . 5 ILE CA C 55.63 0.3 1 41 . 5 ILE CB C 38.06 0.3 1 42 . 5 ILE N N 121.79 0.3 1 43 . 6 LEU H H 8.73 0.05 1 44 . 6 LEU HA H 5.47 0.05 1 45 . 6 LEU HB2 H 1.42 0.05 2 46 . 6 LEU HB3 H 1.11 0.05 2 47 . 6 LEU C C 172.63 0.3 1 48 . 6 LEU CA C 51.08 0.3 1 49 . 6 LEU CB C 46.32 0.3 1 50 . 6 LEU N N 128.98 0.3 1 51 . 7 PHE H H 9.39 0.05 1 52 . 7 PHE HA H 5.1 0.05 1 53 . 7 PHE HB2 H 2.86 0.05 2 54 . 7 PHE HB3 H 2.66 0.05 2 55 . 7 PHE HD1 H 6.59 0.05 1 56 . 7 PHE HD2 H 6.59 0.05 1 57 . 7 PHE HE1 H 6.68 0.05 1 58 . 7 PHE HE2 H 6.68 0.05 1 59 . 7 PHE HZ H 7.06 0.05 1 60 . 7 PHE C C 174.68 0.3 1 61 . 7 PHE CA C 55.55 0.3 1 62 . 7 PHE CB C 40.69 0.3 1 63 . 7 PHE N N 123.42 0.3 1 64 . 8 SER H H 9.64 0.05 1 65 . 8 SER HA H 5.31 0.05 1 66 . 8 SER C C 172.16 0.3 1 67 . 8 SER CA C 55.47 0.3 1 68 . 8 SER CB C 63.03 0.3 1 69 . 8 SER N N 118.1 0.3 1 70 . 9 ASP H H 7.58 0.05 1 71 . 9 ASP HA H 4.77 0.05 1 72 . 9 ASP HB2 H 3.05 0.05 2 73 . 9 ASP HB3 H 2.61 0.05 2 74 . 9 ASP C C 173.16 0.3 1 75 . 9 ASP CA C 54.11 0.3 1 76 . 9 ASP CB C 41.20 0.3 1 77 . 9 ASP N N 123.4 0.3 1 78 . 10 GLU H H 8.17 0.05 1 79 . 10 GLU HA H 4.05 0.05 1 80 . 10 GLU HB2 H 1.82 0.05 2 81 . 10 GLU HB3 H 1.6 0.05 2 82 . 10 GLU HG2 H 2.14 0.05 1 83 . 10 GLU HG3 H 2.14 0.05 1 84 . 10 GLU C C 172.65 0.3 1 85 . 10 GLU CA C 55.71 0.3 1 86 . 10 GLU CB C 27.8 0.3 1 87 . 10 GLU N N 121.92 0.3 1 88 . 11 THR H H 7.51 0.05 1 89 . 11 THR HA H 4.72 0.05 1 90 . 11 THR HB H 3.59 0.05 1 91 . 11 THR HG2 H 0.95 0.05 1 92 . 11 THR C C 173.58 0.3 1 93 . 11 THR CA C 56.65 0.3 1 94 . 11 THR CB C 68.98 0.3 1 95 . 11 THR CG2 C 20.17 0.3 1 96 . 11 THR N N 107.95 0.3 1 97 . 12 MET H H 9 0.05 1 98 . 12 MET HA H 4.88 0.05 1 99 . 12 MET HB2 H 2.41 0.05 1 100 . 12 MET HB3 H 2.41 0.05 1 101 . 12 MET C C 173.94 0.3 1 102 . 12 MET CA C 53.41 0.3 1 103 . 12 MET CB C 33.78 0.3 1 104 . 12 MET N N 117.63 0.3 1 105 . 13 ASN H H 9.57 0.05 1 106 . 13 ASN HA H 5.53 0.05 1 107 . 13 ASN HB2 H 4.47 0.05 1 108 . 13 ASN HB3 H 4.47 0.05 1 109 . 13 ASN C C 171.99 0.3 1 110 . 13 ASN CA C 51.32 0.3 1 111 . 13 ASN CB C 36.12 0.3 1 112 . 13 ASN N N 121.63 0.3 1 113 . 14 TYR H H 7 0.05 1 114 . 14 TYR HA H 2.71 0.05 1 115 . 14 TYR HB2 H 1.44 0.05 1 116 . 14 TYR HB3 H 1.44 0.05 1 117 . 14 TYR HD1 H 6.43 0.05 1 118 . 14 TYR HD2 H 6.43 0.05 1 119 . 14 TYR C C 175.74 0.3 1 120 . 14 TYR CA C 60.4 0.3 1 121 . 14 TYR CB C 38.32 0.3 1 122 . 14 TYR N N 117.48 0.3 1 123 . 15 ALA H H 8.36 0.05 1 124 . 15 ALA HA H 3.94 0.05 1 125 . 15 ALA HB H 1.41 0.05 1 126 . 15 ALA C C 179.34 0.3 1 127 . 15 ALA CA C 53.28 0.3 1 128 . 15 ALA CB C 16.13 0.3 1 129 . 15 ALA N N 122.34 0.3 1 130 . 16 ASP H H 8.70 0.05 1 131 . 16 ASP HA H 4.39 0.05 1 132 . 16 ASP HB2 H 2.63 0.05 1 133 . 16 ASP HB3 H 2.63 0.05 1 134 . 16 ASP C C 176.65 0.3 1 135 . 16 ASP CA C 55.42 0.3 1 136 . 16 ASP CB C 37.78 0.3 1 137 . 16 ASP N N 118.68 0.3 1 138 . 17 ALA H H 8.52 0.05 1 139 . 17 ALA HA H 4.52 0.05 1 140 . 17 ALA HB H 1.44 0.05 1 141 . 17 ALA C C 177.45 0.3 1 142 . 17 ALA CA C 53.43 0.3 1 143 . 17 ALA CB C 17.73 0.3 1 144 . 17 ALA N N 125.9 0.3 1 145 . 18 GLY H H 7.69 0.05 1 146 . 18 GLY HA2 H 3.99 0.05 2 147 . 18 GLY HA3 H 3.6 0.05 2 148 . 18 GLY C C 175.57 0.3 1 149 . 18 GLY CA C 46.16 0.3 1 150 . 18 GLY N N 104.72 0.3 1 151 . 19 THR H H 7.7 0.05 1 152 . 19 THR HA H 3.97 0.05 1 153 . 19 THR HB H 4.29 0.05 1 154 . 19 THR HG2 H 1.29 0.05 1 155 . 19 THR C C 174.57 0.3 1 156 . 19 THR CA C 64.44 0.3 1 157 . 19 THR CB C 66.85 0.3 1 158 . 19 THR CG2 C 20.47 0.3 1 159 . 19 THR N N 118.75 0.3 1 160 . 20 TYR H H 8.98 0.05 1 161 . 20 TYR HA H 4.12 0.05 1 162 . 20 TYR HB2 H 2.06 0.05 2 163 . 20 TYR HB3 H 1.49 0.05 2 164 . 20 TYR C C 177.74 0.3 1 165 . 20 TYR CA C 60 0.3 1 166 . 20 TYR CB C 37.24 0.3 1 167 . 20 TYR N N 126.5 0.3 1 168 . 21 CYS H H 8.46 0.05 1 169 . 21 CYS HA H 4.29 0.05 1 170 . 21 CYS HB2 H 2.73 0.05 2 171 . 21 CYS HB3 H 2.48 0.05 2 172 . 21 CYS C C 176.16 0.3 1 173 . 21 CYS CA C 54.82 0.3 1 174 . 21 CYS CB C 33.81 0.3 1 175 . 21 CYS N N 116.57 0.3 1 176 . 22 GLN H H 8.32 0.05 1 177 . 22 GLN HA H 4.49 0.05 1 178 . 22 GLN HB2 H 2.24 0.05 1 179 . 22 GLN HB3 H 2.24 0.05 1 180 . 22 GLN C C 178.81 0.3 1 181 . 22 GLN CA C 57.95 0.3 1 182 . 22 GLN CB C 26.66 0.3 1 183 . 22 GLN N N 122.22 0.3 1 184 . 23 SER H H 8.67 0.05 1 185 . 23 SER HA H 4.3 0.05 1 186 . 23 SER HB2 H 3.99 0.05 1 187 . 23 SER HB3 H 3.99 0.05 1 188 . 23 SER C C 173.07 0.3 1 189 . 23 SER CA C 59.92 0.3 1 190 . 23 SER CB C 61.1 0.3 1 191 . 23 SER N N 117.86 0.3 1 192 . 24 ARG H H 7.14 0.05 1 193 . 24 ARG HA H 4.43 0.05 1 194 . 24 ARG HB2 H 1.97 0.05 2 195 . 24 ARG HB3 H 1.45 0.05 2 196 . 24 ARG C C 174.24 0.3 1 197 . 24 ARG CA C 53.25 0.3 1 198 . 24 ARG CB C 27.94 0.3 1 199 . 24 ARG N N 119.12 0.3 1 200 . 25 GLY H H 8.12 0.05 1 201 . 25 GLY HA2 H 4.06 0.05 2 202 . 25 GLY HA3 H 3.88 0.05 2 203 . 25 GLY C C 172.61 0.3 1 204 . 25 GLY CA C 44.44 0.3 1 205 . 25 GLY N N 108.97 0.3 1 206 . 26 MET H H 7.82 0.05 1 207 . 26 MET HA H 4.7 0.05 1 208 . 26 MET HB2 H 2.36 0.05 2 209 . 26 MET HB3 H 1.56 0.05 2 210 . 26 MET HG2 H 2.48 0.05 2 211 . 26 MET HG3 H 2.06 0.05 2 212 . 26 MET C C 170.96 0.3 1 213 . 26 MET CA C 52.92 0.3 1 214 . 26 MET CB C 36.4 0.3 1 215 . 26 MET CG C 31.35 0.3 1 216 . 26 MET N N 117.58 0.3 1 217 . 27 ALA H H 8.69 0.05 1 218 . 27 ALA HA H 4.87 0.05 1 219 . 27 ALA HB H 1.50 0.05 1 220 . 27 ALA C C 175.41 0.3 1 221 . 27 ALA CA C 48.93 0.3 1 222 . 27 ALA CB C 20.66 0.3 1 223 . 27 ALA N N 120.51 0.3 1 224 . 28 LEU H H 8.72 0.05 1 225 . 28 LEU HA H 4.79 0.05 1 226 . 28 LEU HB2 H 1.65 0.05 2 227 . 28 LEU HB3 H 1.52 0.05 2 228 . 28 LEU C C 176.34 0.3 1 229 . 28 LEU CA C 55.63 0.3 1 230 . 28 LEU CB C 41.24 0.3 1 231 . 28 LEU N N 124.68 0.3 1 232 . 29 VAL H H 7.95 0.05 1 233 . 29 VAL HA H 3.93 0.05 1 234 . 29 VAL HB H 1.65 0.05 1 235 . 29 VAL HG1 H 1.24 0.05 2 236 . 29 VAL HG2 H 0.96 0.05 2 237 . 29 VAL C C 171.55 0.3 1 238 . 29 VAL CA C 61.86 0.3 1 239 . 29 VAL CB C 30.52 0.3 1 240 . 29 VAL CG1 C 19.62 0.3 2 241 . 29 VAL CG2 C 21.2 0.3 2 242 . 29 VAL N N 121.87 0.3 1 243 . 30 SER H H 8.62 0.05 1 244 . 30 SER HA H 4.3 0.05 1 245 . 30 SER HB2 H 4.5 0.05 1 246 . 30 SER HB3 H 4.5 0.05 1 247 . 30 SER C C 172.78 0.3 1 248 . 30 SER CA C 56.2 0.3 1 249 . 30 SER CB C 60.65 0.3 1 250 . 30 SER N N 117.86 0.3 1 251 . 31 SER H H 8.57 0.05 1 252 . 31 SER HA H 4.47 0.05 1 253 . 31 SER C C 176.32 0.3 1 254 . 31 SER CA C 56.23 0.3 1 255 . 31 SER CB C 60.7 0.3 1 256 . 31 SER N N 124.00 0.3 1 257 . 32 ALA H H 10.07 0.05 1 258 . 32 ALA HA H 3.55 0.05 1 259 . 32 ALA HB H 0.38 0.05 1 260 . 32 ALA C C 176.80 0.3 1 261 . 32 ALA CA C 52.93 0.3 1 262 . 32 ALA CB C 15.68 0.3 1 263 . 32 ALA N N 127.74 0.3 1 264 . 33 MET H H 6.65 0.05 1 265 . 33 MET HA H 4.16 0.05 1 266 . 33 MET HB2 H 1.76 0.05 2 267 . 33 MET HB3 H 1.42 0.05 2 268 . 33 MET HG2 H 3.02 0.05 1 269 . 33 MET HG3 H 3.02 0.05 1 270 . 33 MET C C 174.18 0.3 1 271 . 33 MET CA C 52.55 0.3 1 272 . 33 MET CB C 28.03 0.3 1 273 . 33 MET N N 108.12 0.3 1 274 . 34 ARG H H 6.85 0.05 1 275 . 34 ARG HA H 4.24 0.05 1 276 . 34 ARG HB2 H 1.85 0.05 1 277 . 34 ARG HB3 H 1.65 0.05 1 278 . 34 ARG C C 173.76 0.3 2 279 . 34 ARG CA C 53.47 0.3 2 280 . 34 ARG CB C 28.44 0.3 1 281 . 34 ARG N N 112.91 0.3 1 282 . 35 ASP H H 7.01 0.05 1 283 . 35 ASP HA H 4.74 0.05 1 284 . 35 ASP HB2 H 2.92 0.05 2 285 . 35 ASP HB3 H 2.61 0.05 2 286 . 35 ASP C C 173.49 0.3 1 287 . 35 ASP CA C 51.42 0.3 1 288 . 35 ASP CB C 42.01 0.3 1 289 . 35 ASP N N 122.21 0.3 1 290 . 36 SER H H 8.6 0.05 1 291 . 36 SER HA H 4.1 0.05 1 292 . 36 SER HB2 H 3.99 0.05 1 293 . 36 SER HB3 H 3.99 0.05 1 294 . 36 SER C C 174.04 0.3 1 295 . 36 SER CA C 61.61 0.3 1 296 . 36 SER CB C 61.12 0.3 1 297 . 36 SER N N 120.76 0.3 1 298 . 37 THR H H 8.08 0.05 1 299 . 37 THR HA H 4.17 0.05 1 300 . 37 THR HB H 4.17 0.05 1 301 . 37 THR HG2 H 1.13 0.05 1 302 . 37 THR C C 173.49 0.3 1 303 . 37 THR CA C 64.06 0.3 1 304 . 37 THR CB C 67.17 0.3 1 305 . 37 THR CG2 C 17.87 0.3 1 306 . 37 THR N N 115.63 0.3 1 307 . 38 MET H H 8.58 0.05 1 308 . 38 MET HA H 4.32 0.05 1 309 . 38 MET HB2 H 2.41 0.05 2 310 . 38 MET HB3 H 1.79 0.05 2 311 . 38 MET C C 176.77 0.3 1 312 . 38 MET CA C 54.2 0.3 1 313 . 38 MET CB C 28.15 0.3 1 314 . 38 MET N N 120.49 0.3 1 315 . 39 VAL H H 8.63 0.05 1 316 . 39 VAL HA H 3.79 0.05 1 317 . 39 VAL HB H 2.18 0.05 1 318 . 39 VAL HG1 H 0.92 0.05 2 319 . 39 VAL HG2 H 1.1 0.05 2 320 . 39 VAL C C 174.08 0.3 1 321 . 39 VAL CA C 64.49 0.3 1 322 . 39 VAL CB C 28.39 0.3 1 323 . 39 VAL N N 119.85 0.3 1 324 . 40 LYS H H 6.61 0.05 1 325 . 40 LYS HA H 3.96 0.05 1 326 . 40 LYS HB2 H 1.87 0.05 2 327 . 40 LYS HB3 H 1.81 0.05 2 328 . 40 LYS HG2 H 1.62 0.05 1 329 . 40 LYS HG3 H 1.62 0.05 1 330 . 40 LYS HD2 H 1.71 0.05 1 331 . 40 LYS HD3 H 1.71 0.05 1 332 . 40 LYS HE2 H 3.01 0.05 1 333 . 40 LYS HE3 H 3.01 0.05 1 334 . 40 LYS C C 177 0.3 1 335 . 40 LYS CA C 56.87 0.3 1 336 . 40 LYS CB C 30.4 0.3 1 337 . 40 LYS CG C 23.44 0.3 1 338 . 40 LYS CD C 27.15 0.3 1 339 . 40 LYS N N 118.2 0.3 1 340 . 41 ALA H H 7.53 0.05 1 341 . 41 ALA HA H 3.73 0.05 1 342 . 41 ALA HB H 0.53 0.05 1 343 . 41 ALA C C 176.36 0.3 1 344 . 41 ALA CA C 53.57 0.3 1 345 . 41 ALA CB C 15.00 0.3 1 346 . 41 ALA N N 117.55 0.3 1 347 . 42 ILE H H 8.36 0.05 1 348 . 42 ILE HA H 3.92 0.05 1 349 . 42 ILE HB H 0.96 0.05 1 350 . 42 ILE C C 175.81 0.3 1 351 . 42 ILE CA C 64.73 0.3 1 352 . 42 ILE CB C 36.34 0.3 1 353 . 42 ILE N N 117.55 0.3 1 354 . 43 LEU H H 8.14 0.05 1 355 . 43 LEU HA H 4.99 0.05 1 356 . 43 LEU HB2 H 1.77 0.05 2 357 . 43 LEU HB3 H 1.37 0.05 2 358 . 43 LEU HG H 1.9 0.05 1 359 . 43 LEU HD1 H 0.74 0.05 2 360 . 43 LEU HD2 H 0.84 0.05 2 361 . 43 LEU C C 178.36 0.3 1 362 . 43 LEU CA C 53.91 0.3 1 363 . 43 LEU CB C 38.88 0.3 1 364 . 43 LEU N N 115.41 0.3 1 365 . 44 ALA H H 7.89 0.05 1 366 . 44 ALA HA H 4.19 0.05 1 367 . 44 ALA HB H 1.46 0.05 1 368 . 44 ALA C C 177.82 0.3 1 369 . 44 ALA CA C 53.43 0.3 1 370 . 44 ALA CB C 16.47 0.3 1 371 . 44 ALA N N 123.8 0.3 1 372 . 45 PHE H H 7.58 0.05 1 373 . 45 PHE HA H 4.09 0.05 1 374 . 45 PHE HB2 H 3.43 0.05 2 375 . 45 PHE HB3 H 2.8 0.05 2 376 . 45 PHE HD1 H 6.46 0.05 1 377 . 45 PHE HD2 H 6.46 0.05 1 378 . 45 PHE HE1 H 6.76 0.05 1 379 . 45 PHE HE2 H 6.76 0.05 1 380 . 45 PHE C C 176.5 0.3 1 381 . 45 PHE CA C 59.87 0.3 1 382 . 45 PHE CB C 38.74 0.3 1 383 . 45 PHE N N 118.63 0.3 1 384 . 46 THR H H 8.8 0.05 1 385 . 46 THR HA H 4.12 0.05 1 386 . 46 THR HB H 2.06 0.05 1 387 . 46 THR C C 176.33 0.3 1 388 . 46 THR CA C 65.11 0.3 1 389 . 46 THR CB C 66.11 0.3 1 390 . 46 THR N N 109.72 0.3 1 391 . 47 GLU H H 8.24 0.05 1 392 . 47 GLU HA H 3.72 0.05 1 393 . 47 GLU HB2 H 2.38 0.05 2 394 . 47 GLU HB3 H 2.06 0.05 2 395 . 47 GLU C C 176.73 0.3 1 396 . 47 GLU CA C 57.84 0.3 1 397 . 47 GLU CB C 27.65 0.3 1 398 . 47 GLU N N 123.34 0.3 1 399 . 48 VAL H H 6.82 0.05 1 400 . 48 VAL HA H 3.5 0.05 1 401 . 48 VAL HB H 1.72 0.05 1 402 . 48 VAL HG1 H 0.96 0.05 2 403 . 48 VAL HG2 H 0.76 0.05 2 404 . 48 VAL C C 176.36 0.3 1 405 . 48 VAL CA C 63.98 0.3 1 406 . 48 VAL CB C 30.01 0.3 1 407 . 48 VAL CG1 C 20.5 0.3 2 408 . 48 VAL CG2 C 20.31 0.3 2 409 . 48 VAL N N 116.01 0.3 1 410 . 49 LYS H H 7.34 0.05 1 411 . 49 LYS HA H 3.5 0.05 1 412 . 49 LYS HB2 H 1.72 0.05 1 413 . 49 LYS HB3 H 1.72 0.05 1 414 . 49 LYS HG2 H 0.96 0.05 2 415 . 49 LYS HG3 H -0.77 0.05 2 416 . 49 LYS C C 176.36 0.3 1 417 . 49 LYS CA C 55.91 0.3 1 418 . 49 LYS CB C 30.01 0.3 1 419 . 49 LYS N N 117.06 0.3 1 420 . 50 GLY H H 8.28 0.05 1 421 . 50 GLY HA2 H 3.94 0.05 2 422 . 50 GLY HA3 H 3.62 0.05 2 423 . 50 GLY C C 171.95 0.3 1 424 . 50 GLY CA C 45.05 0.3 1 425 . 50 GLY N N 103.3 0.3 1 426 . 51 HIS H H 6.52 0.05 1 427 . 51 HIS HA H 5.14 0.05 1 428 . 51 HIS HB2 H 3.22 0.05 2 429 . 51 HIS HB3 H 2.54 0.05 2 430 . 51 HIS C C 171.29 0.3 1 431 . 51 HIS CA C 51.42 0.3 1 432 . 51 HIS CB C 32.64 0.3 1 433 . 51 HIS N N 111.88 0.3 1 434 . 52 ASP H H 7.91 0.05 1 435 . 52 ASP HA H 5.66 0.05 1 436 . 52 ASP HB2 H 3.36 0.05 2 437 . 52 ASP HB3 H 2.37 0.05 2 438 . 52 ASP C C 175.81 0.3 1 439 . 52 ASP CA C 51.95 0.3 1 440 . 52 ASP CB C 40.52 0.3 1 441 . 52 ASP N N 119.02 0.3 1 442 . 53 TYR H H 8.57 0.05 1 443 . 53 TYR HA H 4.74 0.05 1 444 . 53 TYR HB2 H 3.02 0.05 2 445 . 53 TYR HB3 H 2.72 0.05 2 446 . 53 TYR C C 173.91 0.3 1 447 . 53 TYR CA C 54.13 0.3 1 448 . 53 TYR CB C 42.21 0.3 1 449 . 53 TYR N N 120.21 0.3 1 450 . 54 TRP H H 9.19 0.05 1 451 . 54 TRP HA H 5.46 0.05 1 452 . 54 TRP HB2 H 3.74 0.05 2 453 . 54 TRP HB3 H 3.33 0.05 2 454 . 54 TRP HD1 H 6.92 0.05 1 455 . 54 TRP HE1 H 10.76 0.05 1 456 . 54 TRP HE3 H 8.46 0.05 1 457 . 54 TRP HZ2 H 8.13 0.05 1 458 . 54 TRP HZ3 H 6.74 0.05 1 459 . 54 TRP HH2 H 7.6 0.05 1 460 . 54 TRP C C 174.6 0.3 1 461 . 54 TRP CA C 56.42 0.3 1 462 . 54 TRP CB C 30.96 0.3 1 463 . 54 TRP CZ2 C 113.64 0.3 1 464 . 54 TRP CZ3 C 116.46 0.3 1 465 . 54 TRP CH2 C 121.66 0.3 1 466 . 54 TRP N N 120.9 0.3 1 467 . 54 TRP NE1 N 129.37 0.3 1 468 . 55 VAL H H 8.43 0.05 1 469 . 55 VAL HA H 4.96 0.05 1 470 . 55 VAL HB H 2.43 0.05 1 471 . 55 VAL HG1 H 1.06 0.05 2 472 . 55 VAL HG2 H 0.82 0.05 2 473 . 55 VAL C C 172.83 0.3 1 474 . 55 VAL CA C 57.68 0.3 1 475 . 55 VAL CB C 33 0.3 1 476 . 55 VAL CG1 C 20.8 0.3 2 477 . 55 VAL CG2 C 17.9 0.3 2 478 . 55 VAL N N 107.79 0.3 1 479 . 56 GLY H H 9.48 0.05 1 480 . 56 GLY HA2 H 4.81 0.05 2 481 . 56 GLY HA3 H 3.34 0.05 2 482 . 56 GLY C C 172.54 0.3 1 483 . 56 GLY CA C 47.78 0.3 1 484 . 56 GLY N N 106.38 0.3 1 485 . 57 ALA H H 8.47 0.05 1 486 . 57 ALA HA H 5.22 0.05 1 487 . 57 ALA HB H 0.42 0.05 1 488 . 57 ALA C C 172.74 0.3 1 489 . 57 ALA CA C 50.06 0.3 1 490 . 57 ALA CB C 20.15 0.3 1 491 . 57 ALA N N 124.69 0.3 1 492 . 58 ASP H H 7.93 0.05 1 493 . 58 ASP HA H 5.17 0.05 1 494 . 58 ASP HB2 H 2.94 0.05 1 495 . 58 ASP HB3 H 2.94 0.05 1 496 . 58 ASP C C 173.24 0.3 1 497 . 58 ASP CA C 53.33 0.3 1 498 . 58 ASP CB C 42.74 0.3 1 499 . 58 ASP N N 110.75 0.3 1 500 . 59 ASN H H 8.97 0.05 1 501 . 59 ASN HA H 5.17 0.05 1 502 . 59 ASN HB2 H 2.65 0.05 2 503 . 59 ASN HB3 H 1.56 0.05 2 504 . 59 ASN C C 177.42 0.3 1 505 . 59 ASN CA C 49.46 0.3 1 506 . 59 ASN CB C 36.97 0.3 1 507 . 59 ASN N N 120.6 0.3 1 508 . 60 LEU H H 9.48 0.05 1 509 . 60 LEU HA H 3.86 0.05 1 510 . 60 LEU HB2 H 1.91 0.05 2 511 . 60 LEU HB3 H 1.46 0.05 2 512 . 60 LEU C C 177.89 0.3 1 513 . 60 LEU CA C 57.32 0.3 1 514 . 60 LEU CB C 38.99 0.3 1 515 . 60 LEU N N 119.82 0.3 1 516 . 61 GLN H H 8.52 0.05 1 517 . 61 GLN HA H 4.18 0.05 1 518 . 61 GLN HB2 H 2.31 0.05 2 519 . 61 GLN HB3 H 1.98 0.05 2 520 . 61 GLN HG2 H 2.02 0.05 1 521 . 61 GLN HG3 H 2.02 0.05 1 522 . 61 GLN C C 175.33 0.3 1 523 . 61 GLN CA C 57.67 0.3 1 524 . 61 GLN CB C 27.69 0.3 1 525 . 61 GLN N N 117.27 0.3 1 526 . 62 ASP H H 8.87 0.05 1 527 . 62 ASP HA H 4.95 0.05 1 528 . 62 ASP HB2 H 2.82 0.05 2 529 . 62 ASP HB3 H 2.62 0.05 2 530 . 62 ASP C C 175.90 0.3 1 531 . 62 ASP CA C 53.18 0.3 1 532 . 62 ASP CB C 41.24 0.3 1 533 . 62 ASP N N 115.94 0.3 1 534 . 63 GLY H H 8.15 0.05 1 535 . 63 GLY HA2 H 4.02 0.05 1 536 . 63 GLY HA3 H 4.02 0.05 1 537 . 63 GLY C C 170.23 0.3 1 538 . 63 GLY CA C 43.13 0.3 1 539 . 63 GLY N N 110.21 0.3 1 540 . 64 ALA H H 8.41 0.05 1 541 . 64 ALA HA H 4.15 0.05 1 542 . 64 ALA HB H 1.26 0.05 1 543 . 64 ALA C C 173.59 0.3 1 544 . 64 ALA CA C 51.10 0.3 1 545 . 64 ALA CB C 15.49 0.3 1 546 . 64 ALA N N 119.56 0.3 1 547 . 65 TYR H H 7.74 0.05 1 548 . 65 TYR HA H 4.81 0.05 1 549 . 65 TYR HB2 H 3.55 0.05 2 550 . 65 TYR HB3 H 2.85 0.05 2 551 . 65 TYR HD1 H 6.91 0.05 1 552 . 65 TYR HD2 H 6.91 0.05 1 553 . 65 TYR HE1 H 6.66 0.05 1 554 . 65 TYR HE2 H 6.66 0.05 1 555 . 65 TYR C C 174.24 0.3 1 556 . 65 TYR CA C 50.96 0.3 1 557 . 65 TYR CB C 33.1 0.3 1 558 . 65 TYR N N 118.6 0.3 1 559 . 66 ASN H H 8 0.05 1 560 . 66 ASN HA H 4.91 0.05 1 561 . 66 ASN HB2 H 3.1 0.05 2 562 . 66 ASN HB3 H 2.7 0.05 2 563 . 66 ASN C C 172.81 0.3 1 564 . 66 ASN CA C 50.67 0.3 1 565 . 66 ASN CB C 35.84 0.3 1 566 . 66 ASN N N 121.41 0.3 1 567 . 67 PHE H H 8.03 0.05 1 568 . 67 PHE HA H 4.32 0.05 1 569 . 67 PHE HB2 H 3.37 0.05 2 570 . 67 PHE HB3 H 2.45 0.05 2 571 . 67 PHE C C 174.15 0.3 1 572 . 67 PHE CA C 57.85 0.3 1 573 . 67 PHE CB C 39.19 0.3 1 574 . 67 PHE N N 118.84 0.3 1 575 . 68 LEU H H 8.88 0.05 1 576 . 68 LEU HA H 4.87 0.05 1 577 . 68 LEU HB2 H 1.81 0.05 2 578 . 68 LEU HB3 H 1.62 0.05 2 579 . 68 LEU HG H 1.81 0.05 1 580 . 68 LEU C C 177.21 0.3 1 581 . 68 LEU CA C 52.14 0.3 1 582 . 68 LEU CB C 44 0.3 1 583 . 68 LEU N N 123.8 0.3 1 584 . 69 TRP H H 9.23 0.05 1 585 . 69 TRP HA H 5.61 0.05 1 586 . 69 TRP HB2 H 3.42 0.05 1 587 . 69 TRP HB3 H 3.42 0.05 1 588 . 69 TRP HD1 H 7.09 0.05 1 589 . 69 TRP HE1 H 10.58 0.05 1 590 . 69 TRP HE3 H 7.97 0.05 1 591 . 69 TRP HZ2 H 6.96 0.05 1 592 . 69 TRP HZ3 H 6.96 0.05 1 593 . 69 TRP HH2 H 6.63 0.05 1 594 . 69 TRP C C 178.6 0.3 1 595 . 69 TRP CA C 55.73 0.3 1 596 . 69 TRP CB C 29.93 0.3 1 597 . 69 TRP CE3 C 120.74 0.3 1 598 . 69 TRP CZ2 C 112.23 0.3 1 599 . 69 TRP CZ3 C 119.52 0.3 1 600 . 69 TRP CH2 C 122.57 0.3 1 601 . 69 TRP N N 123.23 0.3 1 602 . 69 TRP NE1 N 129.49 0.3 1 603 . 70 ASN H H 9.22 0.05 1 604 . 70 ASN HA H 4.64 0.05 1 605 . 70 ASN HB2 H 3.05 0.05 1 606 . 70 ASN HB3 H 3.05 0.05 1 607 . 70 ASN C C 173.38 0.3 1 608 . 70 ASN CA C 53.94 0.3 1 609 . 70 ASN CB C 37.31 0.3 1 610 . 70 ASN N N 118.74 0.3 1 611 . 71 ASP H H 8.50 0.05 1 612 . 71 ASP HA H 4.75 0.05 1 613 . 71 ASP HB2 H 3.11 0.05 2 614 . 71 ASP HB3 H 2.76 0.05 2 615 . 71 ASP C C 175.57 0.3 1 616 . 71 ASP CA C 51.28 0.3 1 617 . 71 ASP CB C 36.73 0.3 1 618 . 71 ASP N N 115.04 0.3 1 619 . 72 GLY H H 8.54 0.05 1 620 . 72 GLY HA2 H 4.34 0.05 2 621 . 72 GLY HA3 H 3.75 0.05 2 622 . 72 GLY C C 171.77 0.3 1 623 . 72 GLY CA C 44.5 0.3 1 624 . 72 GLY N N 107.16 0.3 1 625 . 73 VAL H H 6.69 0.05 1 626 . 73 VAL HA H 4.2 0.05 1 627 . 73 VAL HB H 1.9 0.05 1 628 . 73 VAL HG1 H 0.94 0.05 2 629 . 73 VAL HG2 H 1.24 0.05 2 630 . 73 VAL C C 173.81 0.3 1 631 . 73 VAL CA C 60.18 0.3 1 632 . 73 VAL CB C 32.43 0.3 1 633 . 73 VAL CG1 C 20.77 0.3 2 634 . 73 VAL CG2 C 19.06 0.3 2 635 . 73 VAL N N 120.44 0.3 1 636 . 74 SER H H 8.72 0.05 1 637 . 74 SER HA H 4.53 0.05 1 638 . 74 SER HB2 H 3.98 0.05 1 639 . 74 SER HB3 H 3.98 0.05 1 640 . 74 SER C C 172.02 0.3 1 641 . 74 SER CA C 59.2 0.3 1 642 . 74 SER CB C 62.36 0.3 1 643 . 74 SER N N 122.21 0.3 1 644 . 75 LEU H H 7.92 0.05 1 645 . 75 LEU HA H 5.13 0.05 1 646 . 75 LEU HB2 H 1.23 0.05 2 647 . 75 LEU HB3 H 0.04 0.05 2 648 . 75 LEU HG H 1.5 0.05 1 649 . 75 LEU HD1 H 0.43 0.05 2 650 . 75 LEU HD2 H -0.49 0.05 2 651 . 75 LEU CA C 49.41 0.3 1 652 . 75 LEU CB C 39.45 0.3 1 653 . 75 LEU N N 128.14 0.3 1 654 . 76 PRO HA H 4.88 0.05 1 655 . 76 PRO HB2 H 2.57 0.05 2 656 . 76 PRO HB3 H 2.29 0.05 2 657 . 76 PRO HG2 H 2.17 0.05 1 658 . 76 PRO HG3 H 2.17 0.05 1 659 . 76 PRO HD2 H 3.94 0.05 1 660 . 76 PRO HD3 H 3.94 0.05 1 661 . 76 PRO C C 178.33 0.3 1 662 . 76 PRO CA C 60.76 0.3 1 663 . 76 PRO CB C 31.14 0.3 1 664 . 77 THR H H 8.92 0.05 1 665 . 77 THR HA H 3.86 0.05 1 666 . 77 THR HB H 4.16 0.05 1 667 . 77 THR C C 171.6 0.3 1 668 . 77 THR CA C 63.22 0.3 1 669 . 77 THR CB C 66.49 0.3 1 670 . 77 THR N N 113.56 0.3 1 671 . 78 ASP H H 7.98 0.05 1 672 . 78 ASP HA H 4.78 0.05 1 673 . 78 ASP HB2 H 3.01 0.05 2 674 . 78 ASP HB3 H 2.59 0.05 2 675 . 78 ASP C C 174.71 0.3 1 676 . 78 ASP CA C 51.10 0.3 1 677 . 78 ASP CB C 38.01 0.3 1 678 . 78 ASP N N 115.96 0.3 1 679 . 79 SER H H 7.27 0.05 1 680 . 79 SER HA H 4.43 0.05 1 681 . 79 SER HB2 H 4.2 0.05 2 682 . 79 SER HB3 H 3.86 0.05 2 683 . 79 SER C C 174.44 0.3 1 684 . 79 SER CA C 57.68 0.3 1 685 . 79 SER CB C 62.21 0.3 1 686 . 79 SER N N 111.98 0.3 1 687 . 80 ASP H H 8.58 0.05 1 688 . 80 ASP HA H 4.62 0.05 1 689 . 80 ASP HB2 H 2.82 0.05 2 690 . 80 ASP HB3 H 4.47 0.05 2 691 . 80 ASP C C 174.82 0.3 1 692 . 80 ASP CA C 53.58 0.3 1 693 . 80 ASP CB C 38.03 0.3 1 694 . 80 ASP N N 126.94 0.3 1 695 . 81 LEU H H 8.08 0.05 1 696 . 81 LEU HA H 4.17 0.05 1 697 . 81 LEU HB2 H 1.31 0.05 1 698 . 81 LEU HB3 H 1.31 0.05 1 699 . 81 LEU C C 174.79 0.3 1 700 . 81 LEU CA C 53.56 0.3 1 701 . 81 LEU CB C 41.38 0.3 1 702 . 81 LEU N N 117.44 0.3 1 703 . 82 TRP H H 6.92 0.05 1 704 . 82 TRP HA H 4.23 0.05 1 705 . 82 TRP HB2 H 3.37 0.05 2 706 . 82 TRP HB3 H 2.94 0.05 2 707 . 82 TRP HD1 H 7.62 0.05 1 708 . 82 TRP HE1 H 9.74 0.05 1 709 . 82 TRP HE3 H 7.57 0.05 1 710 . 82 TRP HZ2 H 6.46 0.05 1 711 . 82 TRP HZ3 H 7.15 0.05 1 712 . 82 TRP HH2 H 5.26 0.05 1 713 . 82 TRP C C 174.93 0.3 1 714 . 82 TRP CA C 57.25 0.3 1 715 . 82 TRP CB C 28.75 0.3 1 716 . 82 TRP CZ2 C 111.73 0.3 1 717 . 82 TRP CZ3 C 119.08 0.3 1 718 . 82 TRP CH2 C 121.46 0.3 1 719 . 82 TRP N N 116.19 0.3 1 720 . 82 TRP NE1 N 126.98 0.3 1 721 . 83 SER H H 9.41 0.05 1 722 . 83 SER HA H 4.65 0.05 1 723 . 83 SER HB2 H 3.76 0.05 1 724 . 83 SER HB3 H 3.76 0.05 1 725 . 83 SER CA C 57.58 0.3 1 726 . 83 SER CB C 61.73 0.3 1 727 . 83 SER N N 118.42 0.3 1 728 . 84 PRO HA H 4.13 0.05 1 729 . 84 PRO HB2 H 2.08 0.05 2 730 . 84 PRO HB3 H 1.53 0.05 2 731 . 84 PRO C C 174.52 0.3 1 732 . 84 PRO CA C 62.2 0.3 1 733 . 84 PRO CB C 29.31 0.3 1 734 . 85 ASN H H 8.43 0.05 1 735 . 85 ASN HA H 4.11 0.05 1 736 . 85 ASN HB2 H 3.08 0.05 1 737 . 85 ASN HB3 H 3.08 0.05 1 738 . 85 ASN C C 171.11 0.3 1 739 . 85 ASN CA C 53.58 0.3 1 740 . 85 ASN CB C 36.73 0.3 1 741 . 85 ASN N N 115.04 0.3 1 742 . 86 GLU H H 7.74 0.05 1 743 . 86 GLU HA H 4.42 0.05 1 744 . 86 GLU HB2 H 2.33 0.05 2 745 . 86 GLU HB3 H 2 0.05 2 746 . 86 GLU CA C 51.28 0.3 1 747 . 86 GLU CB C 27.52 0.3 1 748 . 86 GLU N N 116.18 0.3 1 749 . 87 PRO HA H 4.86 0.05 1 750 . 87 PRO HB2 H 2.01 0.05 1 751 . 87 PRO HB3 H 2.01 0.05 1 752 . 87 PRO C C 174.36 0.3 1 753 . 87 PRO CA C 59.79 0.3 1 754 . 87 PRO CB C 31.55 0.3 1 755 . 88 SER H H 8.72 0.05 1 756 . 88 SER HA H 4.76 0.05 1 757 . 88 SER HB2 H 3.95 0.05 1 758 . 88 SER HB3 H 3.95 0.05 1 759 . 88 SER C C 173.17 0.3 1 760 . 88 SER CA C 57.86 0.3 1 761 . 88 SER CB C 64.42 0.3 1 762 . 88 SER N N 115.2 0.3 1 763 . 89 ASN H H 10.55 0.05 1 764 . 89 ASN HA H 4.48 0.05 1 765 . 89 ASN CA C 51.84 0.3 1 766 . 89 ASN CB C 34.35 0.3 1 767 . 89 ASN N N 128.94 0.3 1 768 . 90 PRO HA H 3.97 0.05 1 769 . 90 PRO HB2 H 1.94 0.05 1 770 . 90 PRO HB3 H 1.94 0.05 1 771 . 90 PRO C C 175.28 0.3 1 772 . 90 PRO CA C 62.46 0.3 1 773 . 90 PRO CB C 28.76 0.3 1 774 . 91 GLN H H 8.09 0.05 1 775 . 91 GLN HA H 3.47 0.05 1 776 . 91 GLN HB2 H 1.6 0.05 1 777 . 91 GLN HB3 H 1.6 0.05 1 778 . 91 GLN C C 173.78 0.3 1 779 . 91 GLN CA C 56.97 0.3 1 780 . 91 GLN CB C 27.25 0.3 1 781 . 91 GLN N N 119.78 0.3 1 782 . 92 SER H H 7.42 0.05 1 783 . 92 SER HA H 4.3 0.05 1 784 . 92 SER HB2 H 4.48 0.05 2 785 . 92 SER HB3 H 4.14 0.05 2 786 . 92 SER C C 173.34 0.3 1 787 . 92 SER CA C 56.51 0.3 1 788 . 92 SER CB C 62.03 0.3 1 789 . 92 SER N N 108.29 0.3 1 790 . 93 TRP H H 7.79 0.05 1 791 . 93 TRP HA H 4.78 0.05 1 792 . 93 TRP HB2 H 3.33 0.05 2 793 . 93 TRP HB3 H 3.23 0.05 2 794 . 93 TRP HD1 H 7.6 0.05 1 795 . 93 TRP HE1 H 10.15 0.05 1 796 . 93 TRP HE3 H 7.16 0.05 1 797 . 93 TRP HZ2 H 7.57 0.05 1 798 . 93 TRP HZ3 H 7.35 0.05 1 799 . 93 TRP HH2 H 7.35 0.05 1 800 . 93 TRP C C 175.23 0.3 1 801 . 93 TRP CA C 54.91 0.3 1 802 . 93 TRP CB C 28.06 0.3 1 803 . 93 TRP CZ2 C 113.58 0.3 1 804 . 93 TRP CZ3 C 123.27 0.3 1 805 . 93 TRP CH2 C 122.9 0.3 1 806 . 93 TRP N N 123.25 0.3 1 807 . 93 TRP NE1 N 127.74 0.3 1 808 . 94 GLN H H 7.98 0.05 1 809 . 94 GLN HA H 4.54 0.05 1 810 . 94 GLN HB2 H 2.03 0.05 2 811 . 94 GLN HB3 H 1.85 0.05 2 812 . 94 GLN HG2 H 2.56 0.05 2 813 . 94 GLN HG3 H 2.25 0.05 2 814 . 94 GLN C C 173.43 0.3 1 815 . 94 GLN CA C 55.38 0.3 1 816 . 94 GLN CB C 26.31 0.3 1 817 . 94 GLN N N 119.639 0.3 1 818 . 95 LEU H H 9.55 0.05 1 819 . 95 LEU HA H 5.2 0.05 1 820 . 95 LEU HB2 H 1.82 0.05 1 821 . 95 LEU HB3 H 1.82 0.05 1 822 . 95 LEU HG H 1.68 0.05 1 823 . 95 LEU C C 172.37 0.3 1 824 . 95 LEU CA C 51.98 0.3 1 825 . 95 LEU CB C 44.72 0.3 1 826 . 95 LEU N N 126.59 0.3 1 827 . 96 CYS H H 9.09 0.05 1 828 . 96 CYS HA H 4.81 0.05 1 829 . 96 CYS HB2 H 2.61 0.05 2 830 . 96 CYS HB3 H 2.38 0.05 2 831 . 96 CYS C C 170.21 0.3 1 832 . 96 CYS CA C 55.80 0.3 1 833 . 96 CYS CB C 45.83 0.3 1 834 . 96 CYS N N 120.4 0.3 1 835 . 97 VAL H H 7.68 0.05 1 836 . 97 VAL HA H 4.9 0.05 1 837 . 97 VAL HB H 1.61 0.05 1 838 . 97 VAL HG1 H 0.39 0.05 2 839 . 97 VAL HG2 H 0.19 0.05 2 840 . 97 VAL C C 170.62 0.3 1 841 . 97 VAL CA C 60.35 0.3 1 842 . 97 VAL CB C 25.31 0.3 1 843 . 97 VAL CG1 C 21.92 0.3 2 844 . 97 VAL CG2 C 21.59 0.3 2 845 . 97 VAL N N 121.13 0.3 1 846 . 98 GLN H H 8.78 0.05 1 847 . 98 GLN HA H 5.86 0.05 1 848 . 98 GLN HB2 H 2.1 0.05 1 849 . 98 GLN HB3 H 2.1 0.05 1 850 . 98 GLN HG2 H 2.34 0.05 1 851 . 98 GLN HG3 H 2.34 0.05 1 852 . 98 GLN C C 175.08 0.3 1 853 . 98 GLN CA C 50.22 0.3 1 854 . 98 GLN CB C 29.07 0.3 1 855 . 98 GLN N N 120.3 0.3 1 856 . 99 ILE H H 9.75 0.05 1 857 . 99 ILE HA H 3.89 0.05 1 858 . 99 ILE HB H 1.82 0.05 1 859 . 99 ILE HG12 H 1.47 0.05 2 860 . 99 ILE HG13 H 0.56 0.05 2 861 . 99 ILE HG2 H 0.99 0.05 1 862 . 99 ILE HD1 H 0.77 0.05 1 863 . 99 ILE C C 172.94 0.3 1 864 . 99 ILE CA C 62.07 0.3 1 865 . 99 ILE CB C 38.11 0.3 1 866 . 99 ILE N N 120.64 0.3 1 867 . 100 TRP H H 9.02 0.05 1 868 . 100 TRP HA H 5.17 0.05 1 869 . 100 TRP HB2 H 3.72 0.05 2 870 . 100 TRP HB3 H 3.11 0.05 2 871 . 100 TRP HE1 H 10.09 0.05 1 872 . 100 TRP HE3 H 7.85 0.05 1 873 . 100 TRP HZ2 H 7.49 0.05 1 874 . 100 TRP HZ3 H 7.59 0.05 1 875 . 100 TRP HH2 H 7.41 0.05 1 876 . 100 TRP C C 176.23 0.3 1 877 . 100 TRP CA C 51.24 0.3 1 878 . 100 TRP CB C 30.25 0.3 1 879 . 100 TRP CE3 C 119.44 0.3 1 880 . 100 TRP CZ2 C 112.77 0.3 1 881 . 100 TRP CH2 C 123.78 0.3 1 882 . 100 TRP N N 128 0.3 1 883 . 100 TRP NE1 N 128.04 0.3 1 884 . 101 SER H H 10.46 0.05 1 885 . 101 SER HA H 4.37 0.05 1 886 . 101 SER HB2 H 3.68 0.05 1 887 . 101 SER HB3 H 3.68 0.05 1 888 . 101 SER C C 173.19 0.3 1 889 . 101 SER CA C 59.39 0.3 1 890 . 101 SER CB C 61.99 0.3 1 891 . 101 SER N N 126.98 0.3 1 892 . 102 LYS H H 5.68 0.05 1 893 . 102 LYS HA H 3.42 0.05 1 894 . 102 LYS HB2 H 0.49 0.05 1 895 . 102 LYS HB3 H 0.49 0.05 1 896 . 102 LYS HG2 H 0.43 0.05 2 897 . 102 LYS HG3 H -0.33 0.05 2 898 . 102 LYS HD2 H 1.09 0.05 2 899 . 102 LYS HD3 H 0.86 0.05 2 900 . 102 LYS HE2 H 2.65 0.05 1 901 . 102 LYS HE3 H 2.65 0.05 1 902 . 102 LYS C C 173.87 0.3 1 903 . 102 LYS CA C 57.14 0.3 1 904 . 102 LYS CB C 29.55 0.3 1 905 . 102 LYS CG C 22.11 0.3 1 906 . 102 LYS CD C 27.29 0.3 1 907 . 102 LYS CE C 40.15 0.3 1 908 . 102 LYS N N 122 0.3 1 909 . 103 TYR H H 5.99 0.05 1 910 . 103 TYR HA H 4.57 0.05 1 911 . 103 TYR HB2 H 3.24 0.05 2 912 . 103 TYR HB3 H 2.55 0.05 2 913 . 103 TYR HD1 H 6.97 0.05 1 914 . 103 TYR HD2 H 6.97 0.05 1 915 . 103 TYR C C 172.72 0.3 1 916 . 103 TYR CA C 55.72 0.3 1 917 . 103 TYR CB C 40.24 0.3 1 918 . 103 TYR N N 109.57 0.3 1 919 . 104 ASN H H 9.14 0.05 1 920 . 104 ASN HA H 4.04 0.05 1 921 . 104 ASN HB2 H 3.29 0.05 2 922 . 104 ASN HB3 H 2.38 0.05 2 923 . 104 ASN C C 171.04 0.3 1 924 . 104 ASN CA C 53.02 0.3 1 925 . 104 ASN CB C 37.1 0.3 1 926 . 104 ASN N N 120.75 0.3 1 927 . 105 LEU H H 6.97 0.05 1 928 . 105 LEU HA H 4.6 0.05 1 929 . 105 LEU HB2 H 1.75 0.05 2 930 . 105 LEU HB3 H 1.68 0.05 2 931 . 105 LEU HD1 H 0.99 0.05 2 932 . 105 LEU HD2 H 0.85 0.05 2 933 . 105 LEU C C 174.97 0.3 1 934 . 105 LEU CA C 51.39 0.3 1 935 . 105 LEU CB C 45.6 0.3 1 936 . 105 LEU CD1 C 19.43 0.3 2 937 . 105 LEU CD2 C 25.13 0.3 2 938 . 105 LEU N N 113.52 0.3 1 939 . 106 LEU H H 9.11 0.05 1 940 . 106 LEU HA H 5.46 0.05 1 941 . 106 LEU HB2 H 0.56 0.05 1 942 . 106 LEU HB3 H 0.56 0.05 1 943 . 106 LEU HD1 H 0.11 0.05 2 944 . 106 LEU HD2 H 0.52 0.05 2 945 . 106 LEU C C 178.31 0.3 1 946 . 106 LEU CA C 53.39 0.3 1 947 . 106 LEU CB C 39.4 0.3 1 948 . 106 LEU CD1 C 24.37 0.3 2 949 . 106 LEU CD2 C 20.92 0.3 2 950 . 106 LEU N N 116.08 0.3 1 951 . 107 ASP H H 9.02 0.05 1 952 . 107 ASP HA H 5.00 0.05 1 953 . 107 ASP HB2 H 3.29 0.05 2 954 . 107 ASP HB3 H 2.32 0.05 2 955 . 107 ASP C C 171.56 0.3 1 956 . 107 ASP CA C 53.39 0.3 1 957 . 107 ASP CB C 45.78 0.3 1 958 . 107 ASP N N 120.42 0.3 1 959 . 108 ASP H H 9.33 0.05 1 960 . 108 ASP HA H 5.04 0.05 1 961 . 108 ASP HB2 H 2.71 0.05 1 962 . 108 ASP HB3 H 2.71 0.05 1 963 . 108 ASP C C 172.88 0.3 1 964 . 108 ASP CA C 51.34 0.3 1 965 . 108 ASP CB C 39.91 0.3 1 966 . 108 ASP N N 125.31 0.3 1 967 . 109 VAL H H 9.43 0.05 1 968 . 109 VAL HA H 4.64 0.05 1 969 . 109 VAL HB H 2.17 0.05 1 970 . 109 VAL HG1 H 0.91 0.05 2 971 . 109 VAL HG2 H 0.77 0.05 2 972 . 109 VAL C C 172.93 0.3 1 973 . 109 VAL CA C 58.22 0.3 1 974 . 109 VAL CB C 35.7 0.3 1 975 . 109 VAL CG1 C 18.3 0.3 2 976 . 109 VAL CG2 C 20.98 0.3 2 977 . 109 VAL N N 121.14 0.3 1 978 . 110 GLY H H 8.45 0.05 1 979 . 110 GLY HA2 H 4.71 0.05 2 980 . 110 GLY HA3 H 4.05 0.05 2 981 . 110 GLY C C 174.55 0.3 1 982 . 110 GLY CA C 44.3 0.3 1 983 . 110 GLY N N 106.08 0.3 1 984 . 111 CYS H H 8.61 0.05 1 985 . 111 CYS HA H 4.59 0.05 1 986 . 111 CYS HB2 H 3.17 0.05 2 987 . 111 CYS HB3 H 3.03 0.05 2 988 . 111 CYS C C 173.19 0.3 1 989 . 111 CYS CA C 57.70 0.3 1 990 . 111 CYS CB C 45.66 0.3 1 991 . 111 CYS N N 119.33 0.3 1 992 . 112 GLY H H 7.96 0.05 1 993 . 112 GLY HA2 H 4.36 0.05 2 994 . 112 GLY HA3 H 3.87 0.05 2 995 . 112 GLY C C 172.9 0.3 1 996 . 112 GLY CA C 43.97 0.3 1 997 . 112 GLY N N 111.37 0.3 1 998 . 113 GLY H H 7.7 0.05 1 999 . 113 GLY HA2 H 4.48 0.05 2 1000 . 113 GLY HA3 H 4.15 0.05 2 1001 . 113 GLY C C 169.72 0.3 1 1002 . 113 GLY CA C 43.1 0.3 1 1003 . 113 GLY N N 107.48 0.3 1 1004 . 114 ALA H H 7.96 0.05 1 1005 . 114 ALA HA H 4.43 0.05 1 1006 . 114 ALA HB H 1.21 0.05 1 1007 . 114 ALA C C 175.50 0.3 1 1008 . 114 ALA CA C 49.99 0.3 1 1009 . 114 ALA CB C 17.10 0.3 1 1010 . 114 ALA N N 121.39 0.3 1 1011 . 115 ARG H H 8.51 0.05 1 1012 . 115 ARG HA H 4.4 0.05 1 1013 . 115 ARG HB2 H 0.29 0.05 1 1014 . 115 ARG HB3 H 0.29 0.05 1 1015 . 115 ARG C C 172.17 0.3 1 1016 . 115 ARG CA C 53.34 0.3 1 1017 . 115 ARG CB C 30 0.3 1 1018 . 115 ARG N N 122.1 0.3 1 1019 . 116 ARG H H 6.78 0.05 1 1020 . 116 ARG HA H 5.04 0.05 1 1021 . 116 ARG HB2 H 0.58 0.05 1 1022 . 116 ARG HB3 H 0.58 0.05 1 1023 . 116 ARG HG2 H 0.28 0.05 1 1024 . 116 ARG HG3 H 0.28 0.05 1 1025 . 116 ARG C C 173.16 0.3 1 1026 . 116 ARG CA C 55.21 0.3 1 1027 . 116 ARG CB C 30.04 0.3 1 1028 . 116 ARG N N 118.14 0.3 1 1029 . 117 VAL H H 7.52 0.05 1 1030 . 117 VAL HA H 4.67 0.05 1 1031 . 117 VAL HB H 1.89 0.05 1 1032 . 117 VAL HG1 H 1.17 0.05 1 1033 . 117 VAL HG2 H 1.17 0.05 1 1034 . 117 VAL C C 171.82 0.3 1 1035 . 117 VAL CA C 62.32 0.3 1 1036 . 117 VAL CB C 35.32 0.3 1 1037 . 117 VAL CG1 C 21.88 0.3 2 1038 . 117 VAL CG2 C 20.13 0.3 2 1039 . 117 VAL N N 115.65 0.3 1 1040 . 118 ILE H H 7.15 0.05 1 1041 . 118 ILE HA H 5.34 0.05 1 1042 . 118 ILE HB H 1.78 0.05 1 1043 . 118 ILE HG12 H 1.97 0.05 2 1044 . 118 ILE HG13 H 0.91 0.05 2 1045 . 118 ILE HG2 H 0.26 0.05 1 1046 . 118 ILE HD1 H 0.58 0.05 1 1047 . 118 ILE C C 174.77 0.3 1 1048 . 118 ILE CA C 58.12 0.3 1 1049 . 118 ILE CB C 38.69 0.3 1 1050 . 118 ILE N N 123.37 0.3 1 1051 . 119 CYS H H 9.50 0.05 1 1052 . 119 CYS HA H 5.80 0.05 1 1053 . 119 CYS HB2 H 3.17 0.05 2 1054 . 119 CYS HB3 H 2.64 0.05 2 1055 . 119 CYS C C 172.10 0.3 1 1056 . 119 CYS CA C 49.74 0.3 1 1057 . 119 CYS CB C 40.69 0.3 1 1058 . 119 CYS N N 122.84 0.3 1 1059 . 120 GLU H H 10.2 0.05 1 1060 . 120 GLU HA H 5.84 0.05 1 1061 . 120 GLU HB2 H 1.93 0.05 1 1062 . 120 GLU HB3 H 1.93 0.05 1 1063 . 120 GLU HG2 H 1.83 0.05 1 1064 . 120 GLU HG3 H 1.83 0.05 1 1065 . 120 GLU C C 173.43 0.3 1 1066 . 120 GLU CA C 52.14 0.3 1 1067 . 120 GLU CB C 34.92 0.3 1 1068 . 120 GLU N N 118.82 0.3 1 1069 . 121 LYS H H 8.82 0.05 1 1070 . 121 LYS HA H 4.67 0.05 1 1071 . 121 LYS HB2 H 1.91 0.05 1 1072 . 121 LYS HB3 H 1.91 0.05 1 1073 . 121 LYS HG2 H 1.16 0.05 1 1074 . 121 LYS HG3 H 1.16 0.05 1 1075 . 121 LYS HD2 H 1.69 0.05 2 1076 . 121 LYS HD3 H 1.42 0.05 2 1077 . 121 LYS HE2 H 3.03 0.05 1 1078 . 121 LYS HE3 H 3.03 0.05 1 1079 . 121 LYS C C 173.37 0.3 1 1080 . 121 LYS CA C 55.51 0.3 1 1081 . 121 LYS CB C 35.84 0.3 1 1082 . 121 LYS CE C 40.59 0.3 1 1083 . 121 LYS N N 120.4 0.3 1 1084 . 122 GLU H H 9.06 0.05 1 1085 . 122 GLU HA H 4 0.05 1 1086 . 122 GLU HB2 H 2.15 0.05 2 1087 . 122 GLU HB3 H 1.96 0.05 2 1088 . 122 GLU C C 174.1 0.3 1 1089 . 122 GLU CA C 55.37 0.3 1 1090 . 122 GLU CB C 27.94 0.3 1 1091 . 122 GLU N N 128.67 0.3 1 1092 . 123 LEU H H 8.12 0.05 1 1093 . 123 LEU HA H 4.45 0.05 1 1094 . 123 LEU HB2 H 1.43 0.05 1 1095 . 123 LEU HB3 H 1.43 0.05 1 1096 . 123 LEU C C 174.46 0.3 1 1097 . 123 LEU CA C 52.83 0.3 1 1098 . 123 LEU CB C 39.94 0.3 1 1099 . 123 LEU N N 124.98 0.3 1 1100 . 124 ASP H H 7.93 0.05 1 1101 . 124 ASP HA H 4.63 0.05 1 1102 . 124 ASP HB2 H 2.65 0.05 1 1103 . 124 ASP HB3 H 2.65 0.05 1 1104 . 124 ASP C C 173.04 0.3 1 1105 . 124 ASP CA C 52.45 0.3 1 1106 . 124 ASP CB C 39.71 0.3 1 1107 . 124 ASP N N 120.51 0.3 1 1108 . 125 ASP H H 7.87 0.05 1 1109 . 125 ASP HA H 4.41 0.05 1 1110 . 125 ASP HB2 H 2.64 0.05 1 1111 . 125 ASP HB3 H 2.64 0.05 1 1112 . 125 ASP CA C 53.48 0.3 1 1113 . 125 ASP CB C 40.00 0.3 1 1114 . 125 ASP N N 125.18 0.3 1 stop_ save_