data_6333 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chenical shift assignments for ABA-1A with oleic acid bound ; _BMRB_accession_number 6333 _BMRB_flat_file_name bmr6333.str _Entry_type original _Submission_date 2004-09-29 _Accession_date 2004-09-30 _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 Meenan Nicola A.G. . 2 Cooper Alan . . 3 Kennedy Malcolm W. . 4 Smith Brian O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 726 "13C chemical shifts" 446 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-26 original BMRB . stop_ _Original_release_date 2004-09-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignment of ABA-1A, from Ascaris suum nematode polyprotein allergen ; _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 Meenan Nicola A.G. . 2 Cooper Alan . . 3 Kennedy Malcolm W. . 4 Smith Brian O. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 176 _Page_last 176 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_molecular_system _Saveframe_category molecular_system _Mol_system_name 'ABA-1A with oleic acid' _Abbreviation_common 'ABA-1A with oleic acid' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ABA-1A $ABA-1A_polypeptide 'oleic acid' $entity_OLA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ABA-1A_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ABA-1A _Abbreviation_common ABA-1A _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; GSPEFHHFTLESSLDTHLKW LSQEQKDELLKMKKDGKAKK ELEAKILHYYDELEGDAKKE ATEHLKGGCREILKHVVGEE KAAELKNLKDSGASKEELKA KVEEALHAVTDEEKKQYIAD FGPACKKIYGVHTS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 GLU 5 PHE 6 HIS 7 HIS 8 PHE 9 THR 10 LEU 11 GLU 12 SER 13 SER 14 LEU 15 ASP 16 THR 17 HIS 18 LEU 19 LYS 20 TRP 21 LEU 22 SER 23 GLN 24 GLU 25 GLN 26 LYS 27 ASP 28 GLU 29 LEU 30 LEU 31 LYS 32 MET 33 LYS 34 LYS 35 ASP 36 GLY 37 LYS 38 ALA 39 LYS 40 LYS 41 GLU 42 LEU 43 GLU 44 ALA 45 LYS 46 ILE 47 LEU 48 HIS 49 TYR 50 TYR 51 ASP 52 GLU 53 LEU 54 GLU 55 GLY 56 ASP 57 ALA 58 LYS 59 LYS 60 GLU 61 ALA 62 THR 63 GLU 64 HIS 65 LEU 66 LYS 67 GLY 68 GLY 69 CYS 70 ARG 71 GLU 72 ILE 73 LEU 74 LYS 75 HIS 76 VAL 77 VAL 78 GLY 79 GLU 80 GLU 81 LYS 82 ALA 83 ALA 84 GLU 85 LEU 86 LYS 87 ASN 88 LEU 89 LYS 90 ASP 91 SER 92 GLY 93 ALA 94 SER 95 LYS 96 GLU 97 GLU 98 LEU 99 LYS 100 ALA 101 LYS 102 VAL 103 GLU 104 GLU 105 ALA 106 LEU 107 HIS 108 ALA 109 VAL 110 THR 111 ASP 112 GLU 113 GLU 114 LYS 115 LYS 116 GLN 117 TYR 118 ILE 119 ALA 120 ASP 121 PHE 122 GLY 123 PRO 124 ALA 125 CYS 126 LYS 127 LYS 128 ILE 129 TYR 130 GLY 131 VAL 132 HIS 133 THR 134 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_OLA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'OLEIC ACID' _BMRB_code OLA _PDB_code OLA _Molecular_mass 282.461 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? DOUB C9 C10 ? ? SING C9 H9 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? 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 $ABA-1A_polypeptide 'Ascaris suum' 6253 Eukaryota Animalia Ascaris suum 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 $ABA-1A_polypeptide 'recombinant technology' 'E. coli' . . BL21 pGEX1{lamda}T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details ; The ligand was added as a solution in ethanol which was partially immiscible with the aquaous protein solution. The protein is undoubtedly saturated, and oleic acid has very low solubility in water. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ABA-1A_polypeptide 2 mM '[U-15N; U-13C]' $entity_OLA 2 mM . 'phosphate buffer' 50 mM . 'sodium chloride' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_AZARA _Saveframe_category software _Name AZARA _Version 2 loop_ _Vendor _Address _Electronic_address 'Wayne Boucher' . http://www.bio.cam.ac.uk/azara/ stop_ loop_ _Task processing stop_ _Details 'ansig3.3 and ansig4opengl1.0.[3,4] were used' save_ save_software_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address 'Per Kraulis' . ftp://ftp.bio.cam.ac.uk/pub/ansig stop_ loop_ _Task assignment stop_ _Details 'CCPNMR project' save_ save_software_formatConverter _Saveframe_category software _Name formatConverter _Version 1.0.b18 loop_ _Vendor _Address _Electronic_address CCPN/EMBL . http://www.ccpn.ac.uk/ stop_ loop_ _Task 'conversion to NMR_STAR' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600.13 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 599.98 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800.13 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700.13 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600.13 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample save_ save_13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample save_ save_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample save_ save_(H)CCONH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCONH-TOCSY _Sample_label $sample save_ save_H(C)CONH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CONH-TOCSY _Sample_label $sample save_ save_HBHA(CBCA)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _Sample_label $sample save_ save_Me-CC-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name Me-CC-TOCSY _Sample_label $sample save_ save_Me-HCC-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name Me-HCC-TOCSY _Sample_label $sample save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample save_ save_HBCBCGCDHD_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample save_ save_HBCBCGCDCEHE_14 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample save_ save_15N-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _Sample_label $sample save_ save_13C-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7 0.1 pH temperature 308 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details 'D.S. Wishart et al. J. Biomol. NMR, 6 (1995), 135-140' 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 carbons' ppm 0 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 internal indirect . . . 1.0 NH3 N 15 nitrogen ppm 0 internal indirect . . . 0.1013291180 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ABA-1A _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 GLY CA C 43.681 0.000 1 2 . 1 GLY HA2 H 3.788 0.000 1 3 . 2 SER HB2 H 3.821 0.001 2 4 . 2 SER HB3 H 3.860 0.002 2 5 . 2 SER CA C 56.715 0.007 1 6 . 2 SER CB C 63.340 0.008 1 7 . 2 SER HA H 4.782 0.001 1 8 . 3 PRO HB2 H 1.769 0.006 2 9 . 3 PRO HD2 H 3.699 0.005 2 10 . 3 PRO HB3 H 2.199 0.003 2 11 . 3 PRO HD3 H 3.803 0.004 2 12 . 3 PRO CA C 63.602 0.045 1 13 . 3 PRO CB C 31.964 0.019 1 14 . 3 PRO CD C 50.762 0.011 1 15 . 3 PRO CG C 27.376 0.033 1 16 . 3 PRO HA H 4.339 0.005 1 17 . 3 PRO HG2 H 1.962 0.004 1 18 . 4 GLU HB2 H 1.749 0.002 2 19 . 4 GLU HG2 H 2.043 0.004 2 20 . 4 GLU HB3 H 1.802 0.004 2 21 . 4 GLU HG3 H 2.111 0.005 2 22 . 4 GLU CA C 56.703 0.014 1 23 . 4 GLU CB C 30.247 0.023 1 24 . 4 GLU CG C 36.268 0.123 1 25 . 4 GLU HA H 4.098 0.008 1 26 . 4 GLU N N 120.811 0.000 1 27 . 4 GLU H H 8.355 0.010 1 28 . 5 PHE HB2 H 2.844 0.004 2 29 . 5 PHE HB3 H 2.926 0.004 2 30 . 5 PHE CA C 57.512 0.042 1 31 . 5 PHE CB C 39.716 0.024 1 32 . 5 PHE CZ C 129.508 0.002 1 33 . 5 PHE HA H 4.472 0.006 1 34 . 5 PHE HZ H 6.988 0.002 1 35 . 5 PHE N N 121.166 0.042 1 36 . 5 PHE H H 8.011 0.003 1 37 . 5 PHE HD1 H 6.981 0.002 1 38 . 5 PHE CD1 C 131.506 0.143 1 39 . 5 PHE HE1 H 7.046 0.007 1 40 . 5 PHE CE1 C 131.300 0.022 1 41 . 6 HIS HB2 H 2.786 0.002 2 42 . 6 HIS HB3 H 2.861 0.004 2 43 . 6 HIS CA C 55.711 0.062 1 44 . 6 HIS CB C 30.698 0.013 1 45 . 6 HIS CD2 C 119.708 0.016 1 46 . 6 HIS HA H 4.420 0.002 1 47 . 6 HIS HD2 H 6.836 0.002 1 48 . 7 HIS CA C 56.771 0.043 1 49 . 7 HIS CB C 30.637 0.086 1 50 . 7 HIS HA H 4.170 0.007 1 51 . 7 HIS HB2 H 2.535 0.005 1 52 . 8 PHE CA C 56.862 0.002 1 53 . 8 PHE CB C 37.833 0.042 1 54 . 8 PHE CZ C 128.843 0.002 1 55 . 8 PHE HA H 4.460 0.009 1 56 . 8 PHE HZ H 6.755 0.002 1 57 . 8 PHE HB2 H 2.840 0.004 1 58 . 8 PHE HD1 H 6.713 0.002 1 59 . 8 PHE CD1 C 131.652 0.016 1 60 . 8 PHE HE1 H 6.724 0.001 1 61 . 8 PHE CE1 C 130.769 0.018 1 62 . 9 THR CA C 59.175 0.071 1 63 . 9 THR CB C 73.238 0.010 1 64 . 9 THR CG2 C 22.238 0.016 1 65 . 9 THR HA H 4.645 0.013 1 66 . 9 THR HB H 4.421 0.004 1 67 . 9 THR N N 108.015 0.133 1 68 . 9 THR H H 7.392 0.023 1 69 . 9 THR HG2 H 1.149 0.005 1 70 . 10 LEU HB2 H 1.608 0.013 2 71 . 10 LEU HB3 H 1.619 0.007 2 72 . 10 LEU CA C 59.013 0.046 1 73 . 10 LEU CB C 42.736 0.025 1 74 . 10 LEU CD1 C 26.371 0.033 2 75 . 10 LEU CD2 C 24.922 0.016 2 76 . 10 LEU HA H 3.771 0.008 1 77 . 10 LEU HG H 1.539 0.013 1 78 . 10 LEU N N 125.477 0.101 1 79 . 10 LEU H H 10.179 0.028 1 80 . 10 LEU HD1 H 0.785 0.012 2 81 . 10 LEU HD2 H 0.795 0.010 2 82 . 11 GLU HB2 H 1.846 0.016 2 83 . 11 GLU HG2 H 2.048 0.005 2 84 . 11 GLU HB3 H 1.868 0.006 2 85 . 11 GLU HG3 H 2.485 0.004 2 86 . 11 GLU CA C 61.489 0.038 1 87 . 11 GLU CB C 28.460 0.026 1 88 . 11 GLU CG C 37.640 0.039 1 89 . 11 GLU HA H 3.653 0.006 1 90 . 11 GLU N N 116.388 0.059 1 91 . 11 GLU H H 10.321 0.022 1 92 . 12 SER HB2 H 3.796 0.004 2 93 . 12 SER HB3 H 3.962 0.006 2 94 . 12 SER CA C 59.899 0.059 1 95 . 12 SER CB C 63.795 0.027 1 96 . 12 SER HA H 4.347 0.007 1 97 . 12 SER N N 113.083 0.108 1 98 . 12 SER H H 7.669 0.031 1 99 . 13 SER HB2 H 3.844 0.013 2 100 . 13 SER HB3 H 3.900 0.014 2 101 . 13 SER CA C 59.734 0.061 1 102 . 13 SER CB C 64.421 0.030 1 103 . 13 SER HA H 4.855 0.004 1 104 . 13 SER N N 116.269 0.102 1 105 . 13 SER H H 7.753 0.027 1 106 . 14 LEU HB2 H 1.224 0.007 2 107 . 14 LEU HB3 H 1.751 0.010 2 108 . 14 LEU CA C 58.170 0.048 1 109 . 14 LEU CB C 41.755 0.051 1 110 . 14 LEU CD1 C 25.785 0.017 2 111 . 14 LEU CD2 C 22.771 0.012 2 112 . 14 LEU CG C 25.663 0.066 1 113 . 14 LEU HA H 3.669 0.007 1 114 . 14 LEU HG H 2.069 0.006 1 115 . 14 LEU N N 123.296 0.074 1 116 . 14 LEU H H 7.409 0.016 1 117 . 14 LEU HD1 H 0.838 0.004 2 118 . 14 LEU HD2 H 0.594 0.005 2 119 . 15 ASP HB2 H 2.427 0.004 2 120 . 15 ASP HB3 H 2.728 0.004 2 121 . 15 ASP CA C 53.678 0.024 1 122 . 15 ASP CB C 41.875 0.060 1 123 . 15 ASP HA H 4.772 0.006 1 124 . 15 ASP N N 112.451 0.050 1 125 . 15 ASP H H 7.788 0.040 1 126 . 16 THR CA C 59.685 0.047 1 127 . 16 THR CB C 69.433 0.022 1 128 . 16 THR CG2 C 21.888 0.045 1 129 . 16 THR HA H 4.294 0.005 1 130 . 16 THR HB H 3.716 0.004 1 131 . 16 THR N N 110.453 0.135 1 132 . 16 THR H H 7.259 0.010 1 133 . 16 THR HG2 H 0.922 0.006 1 134 . 17 HIS HB2 H 2.718 0.006 2 135 . 17 HIS HB3 H 3.363 0.006 2 136 . 17 HIS CA C 58.152 0.049 1 137 . 17 HIS CB C 32.099 0.041 1 138 . 17 HIS CD2 C 120.032 0.034 1 139 . 17 HIS HA H 4.666 0.013 1 140 . 17 HIS HD2 H 7.103 0.004 1 141 . 17 HIS N N 123.109 0.066 1 142 . 17 HIS H H 8.469 0.025 1 143 . 18 LEU HB2 H 1.347 0.016 2 144 . 18 LEU HB3 H 1.533 0.005 2 145 . 18 LEU CA C 52.562 0.059 1 146 . 18 LEU CB C 40.600 0.035 1 147 . 18 LEU CD1 C 26.373 0.025 2 148 . 18 LEU CD2 C 23.068 0.015 2 149 . 18 LEU CG C 27.182 0.035 1 150 . 18 LEU HA H 4.269 0.004 1 151 . 18 LEU HG H 1.407 0.005 1 152 . 18 LEU N N 110.303 0.175 1 153 . 18 LEU H H 7.964 0.019 1 154 . 18 LEU HD1 H 0.788 0.008 2 155 . 18 LEU HD2 H 0.865 0.004 2 156 . 19 LYS HB2 H 1.281 0.008 2 157 . 19 LYS HG2 H 1.007 0.014 2 158 . 19 LYS HB3 H 1.807 0.013 2 159 . 19 LYS HG3 H 1.233 0.005 2 160 . 19 LYS CA C 58.707 0.049 1 161 . 19 LYS CB C 31.724 0.042 1 162 . 19 LYS CD C 29.316 0.002 1 163 . 19 LYS CG C 22.916 0.036 1 164 . 19 LYS HA H 3.979 0.004 1 165 . 19 LYS N N 117.037 0.113 1 166 . 19 LYS H H 7.244 0.026 1 167 . 19 LYS HD2 H 1.528 0.013 1 168 . 19 LYS HE2 H 2.855 0.007 1 169 . 20 TRP HB2 H 2.869 0.010 2 170 . 20 TRP HB3 H 3.846 0.006 2 171 . 20 TRP CA C 53.699 0.021 1 172 . 20 TRP CB C 28.681 0.097 1 173 . 20 TRP CD1 C 125.975 0.009 1 174 . 20 TRP CE3 C 123.023 0.088 1 175 . 20 TRP CH2 C 125.620 0.006 1 176 . 20 TRP CZ2 C 113.159 0.020 1 177 . 20 TRP CZ3 C 123.243 0.050 1 178 . 20 TRP HA H 4.361 0.005 1 179 . 20 TRP HD1 H 7.140 0.002 1 180 . 20 TRP HE1 H 9.435 0.016 1 181 . 20 TRP HE3 H 7.569 0.002 1 182 . 20 TRP HH2 H 7.519 0.001 1 183 . 20 TRP HZ2 H 7.178 0.007 1 184 . 20 TRP HZ3 H 6.968 0.004 1 185 . 20 TRP N N 115.310 0.053 1 186 . 20 TRP NE1 N 127.332 0.002 1 187 . 20 TRP H H 6.691 0.007 1 188 . 21 LEU HB2 H 1.180 0.016 2 189 . 21 LEU HB3 H 1.260 0.006 2 190 . 21 LEU CA C 54.905 0.032 1 191 . 21 LEU CB C 42.989 0.017 1 192 . 21 LEU CD1 C 28.133 0.007 2 193 . 21 LEU CD2 C 24.582 0.014 2 194 . 21 LEU CG C 26.473 0.053 1 195 . 21 LEU HA H 3.864 0.006 1 196 . 21 LEU HG H 0.280 0.006 1 197 . 21 LEU N N 124.290 0.218 1 198 . 21 LEU H H 6.576 0.020 1 199 . 21 LEU HD1 H 0.369 0.004 2 200 . 21 LEU HD2 H 0.215 0.006 2 201 . 22 SER HB2 H 3.859 0.006 2 202 . 22 SER HB3 H 4.266 0.003 2 203 . 22 SER CA C 56.938 0.041 1 204 . 22 SER CB C 65.122 0.045 1 205 . 22 SER HA H 4.407 0.008 1 206 . 22 SER N N 117.832 0.117 1 207 . 22 SER H H 8.564 0.013 1 208 . 23 GLN HB2 H 1.940 0.005 2 209 . 23 GLN HE21 H 7.827 0.002 1 210 . 23 GLN HB3 H 2.145 0.008 2 211 . 23 GLN HE22 H 6.845 0.010 1 212 . 23 GLN CA C 59.317 0.048 1 213 . 23 GLN CB C 28.131 0.040 1 214 . 23 GLN CG C 33.457 0.033 1 215 . 23 GLN HA H 3.652 0.004 1 216 . 23 GLN N N 122.262 0.048 1 217 . 23 GLN NE2 N 116.828 0.004 1 218 . 23 GLN H H 9.000 0.006 1 219 . 23 GLN HG2 H 2.335 0.004 1 220 . 24 GLU CA C 60.006 0.101 1 221 . 24 GLU CB C 29.040 0.003 1 222 . 24 GLU CG C 36.724 0.116 1 223 . 24 GLU HA H 4.028 0.008 1 224 . 24 GLU N N 117.275 0.057 1 225 . 24 GLU H H 8.587 0.020 1 226 . 24 GLU HB2 H 1.885 0.002 1 227 . 24 GLU HG2 H 2.277 0.002 1 228 . 25 GLN HB2 H 2.006 0.003 2 229 . 25 GLN HE21 H 6.803 0.002 1 230 . 25 GLN HG2 H 1.122 0.007 2 231 . 25 GLN HB3 H 2.040 0.016 2 232 . 25 GLN HE22 H 6.407 0.002 1 233 . 25 GLN HG3 H 1.975 0.005 2 234 . 25 GLN CA C 58.280 0.033 1 235 . 25 GLN CB C 28.755 0.019 1 236 . 25 GLN CG C 33.467 0.021 1 237 . 25 GLN HA H 3.859 0.006 1 238 . 25 GLN N N 121.113 0.164 1 239 . 25 GLN NE2 N 110.065 0.020 1 240 . 25 GLN H H 7.313 0.023 1 241 . 26 LYS HB2 H 1.593 0.006 2 242 . 26 LYS HD2 H 1.336 0.003 2 243 . 26 LYS HG2 H 0.871 0.010 2 244 . 26 LYS HB3 H 1.892 0.004 2 245 . 26 LYS HD3 H 1.497 0.003 2 246 . 26 LYS HG3 H 1.515 0.004 2 247 . 26 LYS CA C 61.170 0.031 1 248 . 26 LYS CB C 32.589 0.022 1 249 . 26 LYS CD C 30.504 0.037 1 250 . 26 LYS CG C 27.276 0.025 1 251 . 26 LYS HA H 3.555 0.005 1 252 . 26 LYS N N 119.306 0.098 1 253 . 26 LYS H H 8.277 0.020 1 254 . 26 LYS HE2 H 2.823 0.011 1 255 . 27 ASP HB2 H 2.521 0.003 2 256 . 27 ASP HB3 H 2.679 0.003 2 257 . 27 ASP CA C 57.522 0.044 1 258 . 27 ASP CB C 40.214 0.048 1 259 . 27 ASP HA H 4.283 0.004 1 260 . 27 ASP N N 117.666 0.069 1 261 . 27 ASP H H 8.374 0.047 1 262 . 28 GLU HB2 H 2.142 0.001 2 263 . 28 GLU HB3 H 2.408 0.005 2 264 . 28 GLU CA C 59.644 0.038 1 265 . 28 GLU CB C 29.280 0.053 1 266 . 28 GLU CG C 35.839 0.029 1 267 . 28 GLU HA H 4.008 0.007 1 268 . 28 GLU N N 122.745 0.026 1 269 . 28 GLU H H 7.864 0.026 1 270 . 28 GLU HG2 H 2.225 0.002 1 271 . 29 LEU HB2 H 1.380 0.007 2 272 . 29 LEU HB3 H 1.991 0.004 2 273 . 29 LEU CA C 57.920 0.045 1 274 . 29 LEU CB C 42.288 0.047 1 275 . 29 LEU CD1 C 28.022 0.069 2 276 . 29 LEU CD2 C 24.016 0.038 2 277 . 29 LEU CG C 27.208 0.030 1 278 . 29 LEU HA H 4.058 0.006 1 279 . 29 LEU HG H 2.132 0.005 1 280 . 29 LEU N N 120.508 0.165 1 281 . 29 LEU H H 8.093 0.016 1 282 . 29 LEU HD1 H 0.856 0.004 2 283 . 29 LEU HD2 H 0.953 0.004 2 284 . 30 LEU HB2 H 1.416 0.009 2 285 . 30 LEU HB3 H 1.846 0.007 2 286 . 30 LEU CA C 58.207 0.057 1 287 . 30 LEU CB C 41.760 0.044 1 288 . 30 LEU CD1 C 25.177 0.007 2 289 . 30 LEU CD2 C 23.245 0.026 2 290 . 30 LEU CG C 27.185 0.031 1 291 . 30 LEU HA H 3.857 0.012 1 292 . 30 LEU HG H 1.677 0.004 1 293 . 30 LEU N N 119.217 0.075 1 294 . 30 LEU H H 8.396 0.041 1 295 . 30 LEU HD1 H 0.817 0.009 2 296 . 30 LEU HD2 H 0.811 0.004 2 297 . 31 LYS HB2 H 1.834 0.029 2 298 . 31 LYS HD2 H 1.591 0.005 2 299 . 31 LYS HG2 H 1.350 0.008 2 300 . 31 LYS HB3 H 1.982 0.013 2 301 . 31 LYS HD3 H 1.679 0.002 2 302 . 31 LYS HG3 H 1.437 0.006 2 303 . 31 LYS CA C 59.630 0.067 1 304 . 31 LYS CB C 32.013 0.185 1 305 . 31 LYS CD C 29.022 0.013 1 306 . 31 LYS CG C 25.110 0.101 1 307 . 31 LYS HA H 3.916 0.011 1 308 . 31 LYS N N 121.724 0.217 1 309 . 31 LYS H H 7.952 0.014 1 310 . 31 LYS HE2 H 2.956 0.016 1 311 . 32 MET HB2 H 1.851 0.005 2 312 . 32 MET HG2 H 2.434 0.003 2 313 . 32 MET HB3 H 2.338 0.004 2 314 . 32 MET HG3 H 2.980 0.006 2 315 . 32 MET CA C 59.460 0.034 1 316 . 32 MET CB C 34.062 0.031 1 317 . 32 MET CE C 16.081 0.011 1 318 . 32 MET CG C 32.371 0.063 1 319 . 32 MET HA H 4.042 0.015 1 320 . 32 MET N N 118.794 0.159 1 321 . 32 MET H H 8.170 0.022 1 322 . 32 MET HE H 1.911 0.004 1 323 . 33 LYS HB2 H 1.690 0.004 2 324 . 33 LYS HG2 H 1.381 0.004 2 325 . 33 LYS HB3 H 1.993 0.000 2 326 . 33 LYS HG3 H 1.475 0.003 2 327 . 33 LYS CA C 59.924 0.020 1 328 . 33 LYS CB C 32.240 0.038 1 329 . 33 LYS CD C 29.857 0.002 1 330 . 33 LYS CG C 26.017 0.023 1 331 . 33 LYS HA H 4.071 0.007 1 332 . 33 LYS N N 119.239 0.101 1 333 . 33 LYS H H 8.124 0.024 1 334 . 34 LYS HG2 H 1.487 0.009 2 335 . 34 LYS HG3 H 1.547 0.003 2 336 . 34 LYS CA C 59.460 0.036 1 337 . 34 LYS CB C 31.939 0.030 1 338 . 34 LYS CE C 42.226 0.000 1 339 . 34 LYS CG C 25.037 0.045 1 340 . 34 LYS HA H 4.002 0.003 1 341 . 34 LYS N N 123.719 0.156 1 342 . 34 LYS H H 8.292 0.017 1 343 . 34 LYS HB2 H 1.954 0.004 1 344 . 34 LYS HE2 H 2.942 0.003 1 345 . 35 ASP CA C 54.906 0.051 1 346 . 35 ASP CB C 40.858 0.071 1 347 . 35 ASP HA H 4.558 0.003 1 348 . 35 ASP N N 118.641 0.007 1 349 . 35 ASP H H 8.317 0.021 1 350 . 35 ASP HB2 H 2.749 0.002 1 351 . 36 GLY HA2 H 3.806 0.003 2 352 . 36 GLY HA3 H 4.096 0.002 2 353 . 36 GLY CA C 45.870 0.061 1 354 . 36 GLY N N 107.971 0.041 1 355 . 36 GLY H H 7.848 0.018 1 356 . 37 LYS HB2 H 1.509 0.005 2 357 . 37 LYS HD2 H 1.598 0.006 2 358 . 37 LYS HG2 H 1.400 0.006 2 359 . 37 LYS HB3 H 1.632 0.005 2 360 . 37 LYS HD3 H 1.663 0.002 2 361 . 37 LYS HG3 H 1.546 0.004 2 362 . 37 LYS CA C 55.867 0.052 1 363 . 37 LYS CB C 31.646 0.046 1 364 . 37 LYS CD C 28.020 0.033 1 365 . 37 LYS CE C 42.495 0.000 1 366 . 37 LYS CG C 25.828 0.049 1 367 . 37 LYS HA H 4.154 0.004 1 368 . 37 LYS N N 119.401 0.010 1 369 . 37 LYS H H 7.828 0.020 1 370 . 37 LYS HE2 H 2.966 0.015 1 371 . 38 ALA CA C 51.580 0.040 1 372 . 38 ALA CB C 19.864 0.038 1 373 . 38 ALA HA H 4.296 0.002 1 374 . 38 ALA N N 122.797 0.061 1 375 . 38 ALA H H 8.564 0.008 1 376 . 38 ALA HB H 1.543 0.004 1 377 . 39 LYS HB2 H 1.757 0.002 2 378 . 39 LYS HG2 H 1.464 0.005 2 379 . 39 LYS HB3 H 1.891 0.002 2 380 . 39 LYS HG3 H 1.600 0.004 2 381 . 39 LYS CA C 61.258 0.016 1 382 . 39 LYS CB C 32.217 0.002 1 383 . 39 LYS CD C 29.516 0.002 1 384 . 39 LYS CE C 41.909 0.002 1 385 . 39 LYS CG C 25.766 0.019 1 386 . 39 LYS HA H 3.834 0.005 1 387 . 39 LYS N N 122.725 0.061 1 388 . 39 LYS H H 8.645 0.008 1 389 . 39 LYS HE2 H 2.929 0.012 1 390 . 40 LYS HB2 H 1.757 0.020 2 391 . 40 LYS HG2 H 1.445 0.013 2 392 . 40 LYS HB3 H 1.817 0.009 2 393 . 40 LYS HG3 H 1.462 0.003 2 394 . 40 LYS CA C 58.466 0.018 1 395 . 40 LYS CB C 31.837 0.105 1 396 . 40 LYS CD C 28.512 0.022 1 397 . 40 LYS CE C 42.079 0.012 1 398 . 40 LYS CG C 24.600 0.020 1 399 . 40 LYS HA H 4.104 0.004 1 400 . 40 LYS N N 115.683 0.111 1 401 . 40 LYS H H 8.429 0.006 1 402 . 40 LYS HD2 H 1.657 0.003 1 403 . 40 LYS HE2 H 2.951 0.002 1 404 . 41 GLU HB2 H 1.933 0.006 2 405 . 41 GLU HG2 H 2.151 0.003 2 406 . 41 GLU HB3 H 2.237 0.005 2 407 . 41 GLU HG3 H 2.261 0.002 2 408 . 41 GLU CA C 59.089 0.035 1 409 . 41 GLU CB C 29.376 0.042 1 410 . 41 GLU CG C 37.637 0.021 1 411 . 41 GLU HA H 4.130 0.004 1 412 . 41 GLU N N 119.339 0.046 1 413 . 41 GLU H H 7.480 0.005 1 414 . 42 LEU HB2 H 1.302 0.007 2 415 . 42 LEU HB3 H 2.078 0.008 2 416 . 42 LEU CA C 58.941 0.065 1 417 . 42 LEU CB C 41.714 0.059 1 418 . 42 LEU CD1 C 26.321 0.017 2 419 . 42 LEU CD2 C 25.483 0.017 2 420 . 42 LEU CG C 28.173 0.044 1 421 . 42 LEU HA H 3.887 0.006 1 422 . 42 LEU HG H 1.695 0.005 1 423 . 42 LEU N N 122.026 0.051 1 424 . 42 LEU H H 7.631 0.010 1 425 . 42 LEU HD1 H 0.830 0.003 2 426 . 42 LEU HD2 H 0.857 0.001 2 427 . 43 GLU HG2 H 1.980 0.003 2 428 . 43 GLU HG3 H 2.094 0.006 2 429 . 43 GLU CA C 59.979 0.044 1 430 . 43 GLU CB C 29.978 0.002 1 431 . 43 GLU CG C 35.627 0.053 1 432 . 43 GLU HA H 3.674 0.005 1 433 . 43 GLU N N 119.439 0.082 1 434 . 43 GLU H H 8.612 0.009 1 435 . 44 ALA CA C 54.873 0.025 1 436 . 44 ALA CB C 17.989 0.061 1 437 . 44 ALA HA H 3.993 0.003 1 438 . 44 ALA N N 118.638 0.088 1 439 . 44 ALA H H 7.650 0.019 1 440 . 44 ALA HB H 1.435 0.004 1 441 . 45 LYS HB2 H 1.713 0.004 2 442 . 45 LYS HD2 H 1.423 0.005 2 443 . 45 LYS HG2 H 1.106 0.006 2 444 . 45 LYS HB3 H 1.771 0.003 2 445 . 45 LYS HD3 H 1.516 0.006 2 446 . 45 LYS HG3 H 1.338 0.006 2 447 . 45 LYS CA C 57.849 0.051 1 448 . 45 LYS CB C 31.399 0.012 1 449 . 45 LYS CD C 27.861 0.016 1 450 . 45 LYS CG C 23.922 0.050 1 451 . 45 LYS HA H 3.849 0.003 1 452 . 45 LYS N N 119.228 0.000 1 453 . 45 LYS H H 7.425 0.013 1 454 . 45 LYS HE2 H 2.817 0.011 1 455 . 46 ILE HG12 H 0.830 0.004 2 456 . 46 ILE HG13 H 2.031 0.005 2 457 . 46 ILE CA C 66.942 0.100 1 458 . 46 ILE CB C 38.267 0.025 1 459 . 46 ILE CD1 C 14.446 0.014 1 460 . 46 ILE CG1 C 32.029 0.033 1 461 . 46 ILE CG2 C 17.413 0.035 1 462 . 46 ILE HA H 3.607 0.005 1 463 . 46 ILE HB H 1.927 0.006 1 464 . 46 ILE N N 118.812 0.032 1 465 . 46 ILE H H 8.153 0.010 1 466 . 46 ILE HD1 H 0.828 0.003 1 467 . 46 ILE HG2 H 1.053 0.002 1 468 . 47 LEU HB2 H 1.577 0.004 2 469 . 47 LEU HB3 H 1.878 0.005 2 470 . 47 LEU CA C 57.610 0.043 1 471 . 47 LEU CB C 40.421 0.092 1 472 . 47 LEU CD1 C 25.801 0.080 2 473 . 47 LEU CD2 C 21.578 0.028 2 474 . 47 LEU CG C 27.220 0.007 1 475 . 47 LEU HA H 4.260 0.006 1 476 . 47 LEU HG H 1.865 0.005 1 477 . 47 LEU N N 117.266 0.026 1 478 . 47 LEU H H 8.405 0.010 1 479 . 47 LEU HD1 H 0.886 0.003 2 480 . 47 LEU HD2 H 0.737 0.004 2 481 . 48 HIS HB2 H 3.138 0.006 2 482 . 48 HIS HB3 H 3.296 0.002 2 483 . 48 HIS CA C 59.861 0.050 1 484 . 48 HIS CB C 29.308 0.031 1 485 . 48 HIS CD2 C 120.019 0.045 1 486 . 48 HIS HA H 4.433 0.002 1 487 . 48 HIS HD2 H 6.739 0.001 1 488 . 48 HIS N N 121.202 0.050 1 489 . 48 HIS H H 7.949 0.017 1 490 . 49 TYR HB2 H 3.249 0.010 2 491 . 49 TYR HB3 H 3.378 0.014 2 492 . 49 TYR CA C 58.183 0.010 1 493 . 49 TYR CB C 36.864 0.026 1 494 . 49 TYR HA H 4.555 0.002 1 495 . 49 TYR N N 118.778 0.030 1 496 . 49 TYR H H 8.325 0.027 1 497 . 49 TYR HD1 H 6.967 0.008 1 498 . 49 TYR CD1 C 132.211 0.042 1 499 . 49 TYR HE1 H 6.727 0.002 1 500 . 49 TYR CE1 C 117.930 0.016 1 501 . 50 TYR HB2 H 3.129 0.009 2 502 . 50 TYR HB3 H 3.272 0.012 2 503 . 50 TYR CA C 60.255 0.051 1 504 . 50 TYR CB C 38.735 0.090 1 505 . 50 TYR HA H 4.062 0.006 1 506 . 50 TYR N N 120.450 0.024 1 507 . 50 TYR H H 8.593 0.011 1 508 . 50 TYR HD1 H 6.571 0.005 1 509 . 50 TYR CD1 C 132.900 0.009 1 510 . 50 TYR HE1 H 6.484 0.004 1 511 . 50 TYR CE1 C 116.754 0.041 1 512 . 51 ASP HB2 H 2.602 0.003 2 513 . 51 ASP HB3 H 2.839 0.005 2 514 . 51 ASP CA C 56.575 0.028 1 515 . 51 ASP CB C 40.744 0.032 1 516 . 51 ASP HA H 4.014 0.005 1 517 . 51 ASP N N 119.246 0.015 1 518 . 51 ASP H H 8.381 0.012 1 519 . 52 GLU HB2 H 2.021 0.004 2 520 . 52 GLU HG2 H 2.129 0.024 2 521 . 52 GLU HB3 H 2.096 0.004 2 522 . 52 GLU HG3 H 2.256 0.002 2 523 . 52 GLU CA C 57.166 0.062 1 524 . 52 GLU CB C 30.779 0.023 1 525 . 52 GLU CG C 36.715 0.105 1 526 . 52 GLU HA H 4.090 0.003 1 527 . 52 GLU N N 116.484 0.023 1 528 . 52 GLU H H 7.340 0.008 1 529 . 53 LEU HB2 H 0.970 0.005 2 530 . 53 LEU HB3 H 1.698 0.003 2 531 . 53 LEU CA C 54.996 0.047 1 532 . 53 LEU CB C 43.886 0.020 1 533 . 53 LEU CD1 C 27.857 0.022 2 534 . 53 LEU CD2 C 22.816 0.024 2 535 . 53 LEU CG C 25.726 0.027 1 536 . 53 LEU HA H 4.305 0.004 1 537 . 53 LEU HG H 2.156 0.005 1 538 . 53 LEU N N 119.728 0.042 1 539 . 53 LEU H H 7.146 0.007 1 540 . 53 LEU HD1 H 0.826 0.005 2 541 . 53 LEU HD2 H 0.989 0.002 2 542 . 54 GLU HB2 H 1.875 0.006 2 543 . 54 GLU HB3 H 2.045 0.004 2 544 . 54 GLU CA C 54.523 0.127 1 545 . 54 GLU CB C 33.931 0.026 1 546 . 54 GLU CG C 36.033 0.008 1 547 . 54 GLU HA H 4.592 0.003 1 548 . 54 GLU N N 118.007 0.010 1 549 . 54 GLU H H 8.266 0.004 1 550 . 54 GLU HG2 H 2.191 0.005 1 551 . 55 GLY HA2 H 3.784 0.005 2 552 . 55 GLY HA3 H 3.967 0.004 2 553 . 55 GLY CA C 46.719 0.025 1 554 . 55 GLY N N 108.146 0.124 1 555 . 55 GLY H H 8.590 0.014 1 556 . 56 ASP HB2 H 2.623 0.003 2 557 . 56 ASP HB3 H 2.741 0.003 2 558 . 56 ASP CA C 57.534 0.036 1 559 . 56 ASP CB C 40.015 0.012 1 560 . 56 ASP HA H 4.341 0.005 1 561 . 57 ALA CA C 55.035 0.027 1 562 . 57 ALA CB C 18.486 0.025 1 563 . 57 ALA HA H 4.275 0.003 1 564 . 57 ALA N N 123.134 0.000 1 565 . 57 ALA H H 8.383 0.005 1 566 . 57 ALA HB H 1.663 0.002 1 567 . 58 LYS HB2 H 1.042 0.008 2 568 . 58 LYS HD2 H 1.299 0.017 2 569 . 58 LYS HE2 H 2.071 0.010 2 570 . 58 LYS HG2 H 0.848 0.012 2 571 . 58 LYS HB3 H 1.819 0.006 2 572 . 58 LYS HD3 H 1.318 0.010 2 573 . 58 LYS HE3 H 2.349 0.004 2 574 . 58 LYS HG3 H 1.211 0.004 2 575 . 58 LYS CA C 58.473 0.027 1 576 . 58 LYS CB C 31.674 0.031 1 577 . 58 LYS CD C 28.684 0.022 1 578 . 58 LYS CE C 41.801 0.001 1 579 . 58 LYS CG C 24.532 0.043 1 580 . 58 LYS HA H 3.676 0.005 1 581 . 58 LYS N N 119.688 0.074 1 582 . 58 LYS H H 7.109 0.007 1 583 . 59 LYS HG2 H 1.360 0.004 2 584 . 59 LYS HG3 H 1.516 0.001 2 585 . 59 LYS CA C 60.235 0.039 1 586 . 59 LYS CB C 32.137 0.108 1 587 . 59 LYS CD C 29.353 0.024 1 588 . 59 LYS CE C 42.156 0.011 1 589 . 59 LYS CG C 25.134 0.037 1 590 . 59 LYS HA H 3.939 0.004 1 591 . 59 LYS N N 121.788 0.067 1 592 . 59 LYS H H 7.652 0.012 1 593 . 59 LYS HB2 H 1.952 0.004 1 594 . 59 LYS HD2 H 1.670 0.005 1 595 . 59 LYS HE2 H 2.941 0.003 1 596 . 60 GLU HB2 H 2.040 0.005 2 597 . 60 GLU HG2 H 2.170 0.003 2 598 . 60 GLU HB3 H 2.070 0.002 2 599 . 60 GLU HG3 H 2.369 0.010 2 600 . 60 GLU CA C 59.282 0.077 1 601 . 60 GLU CB C 29.743 0.058 1 602 . 60 GLU CG C 36.447 0.030 1 603 . 60 GLU HA H 3.946 0.004 1 604 . 60 GLU N N 119.416 0.069 1 605 . 60 GLU H H 8.001 0.012 1 606 . 61 ALA CA C 55.912 0.048 1 607 . 61 ALA CB C 18.405 0.027 1 608 . 61 ALA HA H 3.345 0.004 1 609 . 61 ALA N N 121.867 0.051 1 610 . 61 ALA H H 7.742 0.022 1 611 . 61 ALA HB H 0.493 0.002 1 612 . 62 THR CA C 67.363 0.016 1 613 . 62 THR CB C 68.843 0.036 1 614 . 62 THR CG2 C 21.622 0.025 1 615 . 62 THR HA H 3.534 0.005 1 616 . 62 THR HB H 4.430 0.004 1 617 . 62 THR N N 114.496 0.050 1 618 . 62 THR H H 8.579 0.008 1 619 . 62 THR HG2 H 1.093 0.004 1 620 . 63 GLU CA C 59.272 0.041 1 621 . 63 GLU CB C 28.767 0.062 1 622 . 63 GLU CG C 35.652 0.032 1 623 . 63 GLU HA H 3.913 0.006 1 624 . 63 GLU N N 120.103 0.068 1 625 . 63 GLU H H 7.502 0.023 1 626 . 63 GLU HB2 H 1.977 0.004 1 627 . 63 GLU HG2 H 2.260 0.003 1 628 . 64 HIS HB2 H 3.342 0.005 2 629 . 64 HIS HB3 H 3.939 0.006 2 630 . 64 HIS CA C 59.961 0.002 1 631 . 64 HIS CB C 30.510 0.025 1 632 . 64 HIS CD2 C 121.755 0.062 1 633 . 64 HIS HD2 H 6.927 0.006 1 634 . 64 HIS N N 120.573 0.029 1 635 . 64 HIS H H 7.899 0.015 1 636 . 65 LEU HB2 H 1.238 0.005 2 637 . 65 LEU HB3 H 1.723 0.005 2 638 . 65 LEU CA C 58.342 0.055 1 639 . 65 LEU CB C 42.091 0.038 1 640 . 65 LEU CD1 C 25.188 0.022 2 641 . 65 LEU CD2 C 23.087 0.019 2 642 . 65 LEU CG C 26.324 0.063 1 643 . 65 LEU HA H 4.143 0.004 1 644 . 65 LEU HG H 1.875 0.005 1 645 . 65 LEU N N 120.320 0.030 1 646 . 65 LEU H H 8.603 0.011 1 647 . 65 LEU HD1 H 0.094 0.007 2 648 . 65 LEU HD2 H 1.056 0.003 2 649 . 66 LYS HD2 H 1.200 0.005 2 650 . 66 LYS HE2 H 2.055 0.002 2 651 . 66 LYS HG2 H 0.127 0.010 2 652 . 66 LYS HD3 H 1.280 0.004 2 653 . 66 LYS HE3 H 2.235 0.005 2 654 . 66 LYS HG3 H 1.210 0.007 2 655 . 66 LYS CA C 61.279 0.070 1 656 . 66 LYS CB C 32.569 0.021 1 657 . 66 LYS CD C 29.980 0.032 1 658 . 66 LYS CE C 41.762 0.036 1 659 . 66 LYS CG C 27.096 0.054 1 660 . 66 LYS HA H 3.508 0.003 1 661 . 66 LYS N N 119.778 0.088 1 662 . 66 LYS H H 8.785 0.011 1 663 . 66 LYS HB2 H 1.680 0.003 1 664 . 67 GLY HA2 H 3.728 0.008 2 665 . 67 GLY HA3 H 4.123 0.005 2 666 . 67 GLY CA C 47.443 0.015 1 667 . 67 GLY N N 106.444 0.051 1 668 . 67 GLY H H 7.941 0.017 1 669 . 68 GLY HA2 H 2.683 0.008 2 670 . 68 GLY HA3 H 2.913 0.009 2 671 . 68 GLY CA C 46.532 0.033 1 672 . 68 GLY N N 111.210 0.000 1 673 . 68 GLY H H 7.859 0.022 1 674 . 69 CYS HB2 H 2.814 0.004 2 675 . 69 CYS HB3 H 3.444 0.016 2 676 . 69 CYS CA C 60.869 0.025 1 677 . 69 CYS CB C 41.471 0.097 1 678 . 69 CYS HA H 4.009 0.004 1 679 . 69 CYS N N 120.208 0.055 1 680 . 69 CYS H H 8.290 0.027 1 681 . 70 ARG HB2 H 1.880 0.007 2 682 . 70 ARG HD2 H 3.173 0.007 2 683 . 70 ARG HB3 H 2.075 0.002 2 684 . 70 ARG HD3 H 3.279 0.005 2 685 . 70 ARG CA C 60.632 0.012 1 686 . 70 ARG CB C 30.532 0.026 1 687 . 70 ARG CD C 43.863 0.053 1 688 . 70 ARG CG C 28.728 0.020 1 689 . 70 ARG HA H 3.798 0.005 1 690 . 70 ARG N N 120.289 0.002 1 691 . 70 ARG H H 8.742 0.043 1 692 . 70 ARG HG2 H 1.362 0.008 1 693 . 71 GLU HB2 H 2.224 0.012 2 694 . 71 GLU HG2 H 2.485 0.006 2 695 . 71 GLU HB3 H 2.234 0.006 2 696 . 71 GLU HG3 H 2.548 0.004 2 697 . 71 GLU CA C 59.714 0.100 1 698 . 71 GLU CB C 29.443 0.056 1 699 . 71 GLU CG C 36.707 0.035 1 700 . 71 GLU HA H 4.011 0.005 1 701 . 71 GLU N N 120.222 0.116 1 702 . 71 GLU H H 7.723 0.013 1 703 . 72 ILE HG12 H -0.856 0.005 2 704 . 72 ILE HG13 H 0.722 0.012 2 705 . 72 ILE CA C 64.972 0.071 1 706 . 72 ILE CB C 37.423 0.085 1 707 . 72 ILE CD1 C 12.662 0.014 1 708 . 72 ILE CG1 C 27.330 0.050 1 709 . 72 ILE CG2 C 18.003 0.020 1 710 . 72 ILE HA H 3.088 0.010 1 711 . 72 ILE HB H 1.376 0.008 1 712 . 72 ILE N N 121.569 0.080 1 713 . 72 ILE H H 7.851 0.008 1 714 . 72 ILE HD1 H -0.417 0.012 1 715 . 72 ILE HG2 H 0.445 0.005 1 716 . 73 LEU HB2 H 1.474 0.007 2 717 . 73 LEU HB3 H 2.093 0.006 2 718 . 73 LEU CA C 58.589 0.055 1 719 . 73 LEU CB C 41.331 0.053 1 720 . 73 LEU CD2 C 24.019 0.023 1 721 . 73 LEU CG C 26.909 0.040 1 722 . 73 LEU HA H 3.778 0.005 1 723 . 73 LEU HG H 1.385 0.004 1 724 . 73 LEU N N 120.588 0.002 1 725 . 73 LEU H H 8.270 0.002 1 726 . 73 LEU HD2 H 0.755 0.006 1 727 . 74 LYS HB2 H 1.792 0.020 2 728 . 74 LYS HG2 H 1.244 0.006 2 729 . 74 LYS HB3 H 1.823 0.011 2 730 . 74 LYS HG3 H 1.374 0.007 2 731 . 74 LYS CA C 60.208 0.041 1 732 . 74 LYS CB C 32.270 0.026 1 733 . 74 LYS CD C 29.828 0.044 1 734 . 74 LYS CE C 41.864 0.108 1 735 . 74 LYS CG C 25.198 0.028 1 736 . 74 LYS HA H 3.532 0.006 1 737 . 74 LYS N N 117.416 0.077 1 738 . 74 LYS H H 8.057 0.021 1 739 . 74 LYS HD2 H 1.672 0.003 1 740 . 74 LYS HE2 H 2.876 0.014 1 741 . 75 HIS HB2 H 3.098 0.002 2 742 . 75 HIS HB3 H 3.193 0.006 2 743 . 75 HIS CA C 59.710 0.027 1 744 . 75 HIS CB C 30.898 0.045 1 745 . 75 HIS CD2 C 119.096 0.031 1 746 . 75 HIS HA H 4.251 0.005 1 747 . 75 HIS HD2 H 6.255 0.006 1 748 . 75 HIS N N 118.783 0.008 1 749 . 75 HIS H H 7.718 0.013 1 750 . 76 VAL CA C 66.278 0.037 1 751 . 76 VAL CB C 32.314 0.020 1 752 . 76 VAL CG1 C 23.098 0.027 2 753 . 76 VAL CG2 C 23.192 0.025 2 754 . 76 VAL HA H 3.630 0.006 1 755 . 76 VAL HB H 2.141 0.004 1 756 . 76 VAL N N 114.776 0.090 1 757 . 76 VAL H H 8.226 0.010 1 758 . 76 VAL HG1 H 1.147 0.004 2 759 . 76 VAL HG2 H 1.006 0.004 2 760 . 77 VAL CA C 61.316 0.085 1 761 . 77 VAL CB C 32.255 0.044 1 762 . 77 VAL CG1 C 22.623 0.020 2 763 . 77 VAL CG2 C 18.000 0.034 2 764 . 77 VAL HA H 4.475 0.004 1 765 . 77 VAL HB H 2.282 0.002 1 766 . 77 VAL N N 107.995 0.076 1 767 . 77 VAL H H 8.361 0.013 1 768 . 77 VAL HG1 H 0.737 0.003 2 769 . 77 VAL HG2 H 0.893 0.003 2 770 . 78 GLY HA2 H 3.924 0.003 2 771 . 78 GLY HA3 H 4.487 0.008 2 772 . 78 GLY CA C 44.796 0.010 1 773 . 78 GLY N N 112.437 0.034 1 774 . 78 GLY H H 7.455 0.006 1 775 . 79 GLU HG2 H 2.252 0.004 2 776 . 79 GLU HG3 H 2.313 0.005 2 777 . 79 GLU CA C 60.377 0.079 1 778 . 79 GLU CB C 30.039 0.053 1 779 . 79 GLU CG C 36.683 0.039 1 780 . 79 GLU HA H 3.766 0.005 1 781 . 79 GLU N N 118.378 0.164 1 782 . 79 GLU H H 8.513 0.018 1 783 . 79 GLU HB2 H 2.005 0.003 1 784 . 80 GLU HB2 H 2.002 0.014 2 785 . 80 GLU HB3 H 2.029 0.010 2 786 . 80 GLU CA C 60.291 0.035 1 787 . 80 GLU CB C 28.980 0.035 1 788 . 80 GLU CG C 36.857 0.037 1 789 . 80 GLU HA H 4.048 0.004 1 790 . 80 GLU N N 121.148 0.000 1 791 . 80 GLU H H 8.701 0.018 1 792 . 80 GLU HG2 H 2.282 0.005 1 793 . 81 LYS HB2 H 1.554 0.006 2 794 . 81 LYS HD2 H 1.597 0.006 2 795 . 81 LYS HE2 H 2.845 0.005 2 796 . 81 LYS HG2 H 1.341 0.006 2 797 . 81 LYS HB3 H 1.797 0.002 2 798 . 81 LYS HD3 H 1.818 0.004 2 799 . 81 LYS HE3 H 2.956 0.005 2 800 . 81 LYS HG3 H 1.557 0.003 2 801 . 81 LYS CA C 56.853 0.064 1 802 . 81 LYS CB C 29.853 0.041 1 803 . 81 LYS CD C 26.879 0.048 1 804 . 81 LYS CE C 41.471 0.015 1 805 . 81 LYS CG C 23.997 0.028 1 806 . 81 LYS HA H 4.170 0.007 1 807 . 81 LYS N N 121.807 0.046 1 808 . 81 LYS H H 8.814 0.019 1 809 . 82 ALA CA C 55.828 0.062 1 810 . 82 ALA CB C 17.802 0.027 1 811 . 82 ALA HA H 3.762 0.002 1 812 . 82 ALA N N 121.448 0.033 1 813 . 82 ALA H H 8.169 0.002 1 814 . 82 ALA HB H 1.325 0.004 1 815 . 83 ALA CA C 54.965 0.036 1 816 . 83 ALA CB C 17.695 0.040 1 817 . 83 ALA HA H 4.083 0.003 1 818 . 83 ALA N N 121.147 0.002 1 819 . 83 ALA H H 7.992 0.002 1 820 . 83 ALA HB H 1.497 0.003 1 821 . 84 GLU HG2 H 2.034 0.005 2 822 . 84 GLU HG3 H 2.401 0.006 2 823 . 84 GLU CA C 59.542 0.066 1 824 . 84 GLU CB C 29.944 0.045 1 825 . 84 GLU CG C 36.138 0.030 1 826 . 84 GLU HA H 4.021 0.003 1 827 . 84 GLU N N 120.928 0.031 1 828 . 84 GLU H H 7.742 0.017 1 829 . 84 GLU HB2 H 2.200 0.003 1 830 . 85 LEU HB2 H 1.101 0.004 2 831 . 85 LEU HB3 H 1.937 0.004 2 832 . 85 LEU CA C 57.851 0.018 1 833 . 85 LEU CB C 41.719 0.051 1 834 . 85 LEU CD1 C 26.343 0.003 2 835 . 85 LEU CD2 C 22.764 0.021 2 836 . 85 LEU CG C 26.632 0.015 1 837 . 85 LEU HA H 3.905 0.005 1 838 . 85 LEU HG H 1.853 0.006 1 839 . 85 LEU N N 120.264 0.090 1 840 . 85 LEU H H 7.990 0.011 1 841 . 85 LEU HD1 H 0.713 0.004 2 842 . 85 LEU HD2 H 0.663 0.006 2 843 . 86 LYS HB2 H 1.802 0.013 2 844 . 86 LYS HD2 H 1.573 0.005 2 845 . 86 LYS HB3 H 1.960 0.008 2 846 . 86 LYS HD3 H 1.698 0.003 2 847 . 86 LYS CA C 59.901 0.057 1 848 . 86 LYS CB C 32.227 0.000 1 849 . 86 LYS CD C 29.012 0.004 1 850 . 86 LYS CE C 42.394 0.005 1 851 . 86 LYS CG C 24.922 0.005 1 852 . 86 LYS HA H 3.752 0.006 1 853 . 86 LYS N N 121.783 0.002 1 854 . 86 LYS H H 7.982 0.002 1 855 . 86 LYS HE2 H 2.989 0.001 1 856 . 86 LYS HG2 H 1.399 0.001 1 857 . 87 ASN HB2 H 2.803 0.004 2 858 . 87 ASN HD22 H 6.826 0.006 1 859 . 87 ASN HB3 H 2.869 0.003 2 860 . 87 ASN HD21 H 7.587 0.000 1 861 . 87 ASN CA C 56.348 0.040 1 862 . 87 ASN CB C 38.006 0.047 1 863 . 87 ASN HA H 4.386 0.005 1 864 . 87 ASN N N 117.905 0.038 1 865 . 87 ASN ND2 N 112.580 0.011 1 866 . 87 ASN H H 8.276 0.013 1 867 . 88 LEU HB2 H 1.631 0.007 2 868 . 88 LEU HB3 H 1.777 0.008 2 869 . 88 LEU CA C 57.947 0.052 1 870 . 88 LEU CB C 41.816 0.017 1 871 . 88 LEU CG C 26.753 0.065 1 872 . 88 LEU HA H 4.060 0.003 1 873 . 88 LEU HG H 1.543 0.006 1 874 . 88 LEU N N 122.318 0.045 1 875 . 88 LEU H H 7.948 0.033 1 876 . 88 LEU CD1 C 24.459 0.039 1 877 . 88 LEU HD1 H 0.837 0.006 1 878 . 89 LYS HB2 H 1.735 0.010 2 879 . 89 LYS HG2 H 1.462 0.009 2 880 . 89 LYS HB3 H 2.172 0.003 2 881 . 89 LYS HG3 H 1.473 0.007 2 882 . 89 LYS CA C 60.105 0.023 1 883 . 89 LYS CB C 31.986 0.005 1 884 . 89 LYS CD C 29.553 0.002 1 885 . 89 LYS CE C 42.136 0.012 1 886 . 89 LYS CG C 24.307 0.024 1 887 . 89 LYS HA H 3.940 0.004 1 888 . 89 LYS N N 122.504 0.100 1 889 . 89 LYS H H 8.155 0.022 1 890 . 89 LYS HE2 H 2.997 0.003 1 891 . 90 ASP CA C 56.949 0.027 1 892 . 90 ASP CB C 39.981 0.058 1 893 . 90 ASP HA H 4.437 0.007 1 894 . 90 ASP N N 121.728 0.097 1 895 . 90 ASP H H 8.968 0.013 1 896 . 90 ASP HB2 H 2.722 0.004 1 897 . 91 SER HB2 H 4.040 0.006 2 898 . 91 SER HB3 H 4.068 0.001 2 899 . 91 SER CA C 59.411 0.051 1 900 . 91 SER CB C 63.924 0.012 1 901 . 91 SER HA H 4.464 0.006 1 902 . 91 SER N N 114.738 0.000 1 903 . 91 SER H H 7.849 0.020 1 904 . 92 GLY HA2 H 3.749 0.002 2 905 . 92 GLY HA3 H 4.280 0.005 2 906 . 92 GLY CA C 45.378 0.009 1 907 . 92 GLY N N 108.384 0.033 1 908 . 92 GLY H H 7.799 0.024 1 909 . 93 ALA CA C 52.776 0.018 1 910 . 93 ALA CB C 19.766 0.111 1 911 . 93 ALA HA H 4.215 0.003 1 912 . 93 ALA N N 122.255 0.071 1 913 . 93 ALA H H 7.182 0.026 1 914 . 93 ALA HB H 1.173 0.004 1 915 . 94 SER HB2 H 4.096 0.004 2 916 . 94 SER HB3 H 4.397 0.002 2 917 . 94 SER CA C 57.579 0.037 1 918 . 94 SER CB C 65.299 0.009 1 919 . 94 SER HA H 4.385 0.003 1 920 . 94 SER N N 117.728 0.000 1 921 . 94 SER H H 8.739 0.004 1 922 . 95 LYS HG2 H 1.441 0.013 2 923 . 95 LYS HG3 H 1.532 0.014 2 924 . 95 LYS CA C 60.273 0.052 1 925 . 95 LYS CB C 32.158 0.190 1 926 . 95 LYS CD C 29.540 0.078 1 927 . 95 LYS CE C 42.157 0.000 1 928 . 95 LYS CG C 25.184 0.029 1 929 . 95 LYS HA H 3.909 0.005 1 930 . 95 LYS N N 121.445 0.164 1 931 . 95 LYS H H 8.833 0.017 1 932 . 95 LYS HD2 H 1.731 0.002 1 933 . 95 LYS HE2 H 3.018 0.002 1 934 . 96 GLU HB2 H 1.924 0.004 2 935 . 96 GLU HG2 H 2.237 0.004 2 936 . 96 GLU HB3 H 2.020 0.004 2 937 . 96 GLU HG3 H 2.409 0.003 2 938 . 96 GLU CA C 60.440 0.069 1 939 . 96 GLU CB C 28.998 0.039 1 940 . 96 GLU CG C 37.027 0.030 1 941 . 96 GLU HA H 3.912 0.005 1 942 . 96 GLU N N 118.280 0.062 1 943 . 96 GLU H H 8.552 0.011 1 944 . 97 GLU HB2 H 1.926 0.006 2 945 . 97 GLU HG2 H 2.144 0.004 2 946 . 97 GLU HB3 H 2.150 0.003 2 947 . 97 GLU HG3 H 2.238 0.004 2 948 . 97 GLU CA C 59.124 0.026 1 949 . 97 GLU CB C 29.857 0.045 1 950 . 97 GLU CG C 36.745 0.038 1 951 . 97 GLU HA H 4.032 0.005 1 952 . 97 GLU N N 122.952 0.048 1 953 . 97 GLU H H 7.795 0.005 1 954 . 98 LEU HB2 H 1.413 0.003 2 955 . 98 LEU HB3 H 1.627 0.007 2 956 . 98 LEU CA C 58.149 0.049 1 957 . 98 LEU CB C 42.088 0.040 1 958 . 98 LEU CD1 C 24.941 0.041 2 959 . 98 LEU CD2 C 24.553 0.002 2 960 . 98 LEU CG C 26.962 0.007 1 961 . 98 LEU HA H 3.830 0.004 1 962 . 98 LEU HG H 1.520 0.003 1 963 . 98 LEU N N 119.829 0.047 1 964 . 98 LEU H H 8.362 0.003 1 965 . 98 LEU HD1 H 0.784 0.007 2 966 . 98 LEU HD2 H 0.727 0.007 2 967 . 99 LYS HB2 H 1.776 0.004 2 968 . 99 LYS HB3 H 1.863 0.003 2 969 . 99 LYS CA C 60.436 0.137 1 970 . 99 LYS CB C 32.644 0.046 1 971 . 99 LYS CD C 29.946 0.011 1 972 . 99 LYS CG C 24.655 0.058 1 973 . 99 LYS HA H 3.610 0.006 1 974 . 99 LYS N N 119.060 0.099 1 975 . 99 LYS H H 8.438 0.014 1 976 . 99 LYS HD2 H 1.580 0.005 1 977 . 99 LYS HG2 H 1.278 0.005 1 978 . 100 ALA CA C 55.103 0.044 1 979 . 100 ALA CB C 17.956 0.070 1 980 . 100 ALA HA H 4.119 0.003 1 981 . 100 ALA N N 119.662 0.115 1 982 . 100 ALA H H 7.514 0.012 1 983 . 100 ALA HB H 1.458 0.001 1 984 . 101 LYS HB2 H 1.619 0.004 2 985 . 101 LYS HD2 H 1.531 0.006 2 986 . 101 LYS HE2 H 2.831 0.005 2 987 . 101 LYS HG2 H 1.401 0.000 2 988 . 101 LYS HB3 H 1.822 0.005 2 989 . 101 LYS HD3 H 1.621 0.005 2 990 . 101 LYS HE3 H 2.898 0.011 2 991 . 101 LYS HG3 H 1.505 0.000 2 992 . 101 LYS CA C 57.748 0.078 1 993 . 101 LYS CB C 31.409 0.015 1 994 . 101 LYS CD C 27.872 0.020 1 995 . 101 LYS CE C 42.132 0.019 1 996 . 101 LYS CG C 24.860 0.046 1 997 . 101 LYS HA H 4.086 0.005 1 998 . 101 LYS N N 118.430 0.068 1 999 . 101 LYS H H 7.951 0.013 1 1000 . 102 VAL CA C 67.112 0.034 1 1001 . 102 VAL CB C 31.387 0.013 1 1002 . 102 VAL CG1 C 24.237 0.046 2 1003 . 102 VAL CG2 C 21.840 0.047 2 1004 . 102 VAL HA H 3.470 0.004 1 1005 . 102 VAL HB H 2.131 0.005 1 1006 . 102 VAL N N 122.820 0.000 1 1007 . 102 VAL H H 8.741 0.005 1 1008 . 102 VAL HG1 H 0.893 0.006 2 1009 . 102 VAL HG2 H 0.762 0.005 2 1010 . 103 GLU HB2 H 1.861 0.001 2 1011 . 103 GLU HG2 H 2.080 0.002 2 1012 . 103 GLU HB3 H 2.089 0.001 2 1013 . 103 GLU HG3 H 2.399 0.004 2 1014 . 103 GLU CA C 60.503 0.042 1 1015 . 103 GLU CB C 29.035 0.021 1 1016 . 103 GLU CG C 37.302 0.051 1 1017 . 103 GLU HA H 3.701 0.003 1 1018 . 103 GLU N N 119.388 0.092 1 1019 . 103 GLU H H 8.396 0.009 1 1020 . 104 GLU HB2 H 2.063 0.001 2 1021 . 104 GLU HG2 H 2.122 0.001 2 1022 . 104 GLU HB3 H 2.119 0.004 2 1023 . 104 GLU HG3 H 2.341 0.002 2 1024 . 104 GLU CA C 59.498 0.045 1 1025 . 104 GLU CB C 30.274 0.033 1 1026 . 104 GLU CG C 36.398 0.042 1 1027 . 104 GLU HA H 3.935 0.006 1 1028 . 104 GLU N N 119.193 0.030 1 1029 . 104 GLU H H 7.979 0.012 1 1030 . 105 ALA CA C 54.683 0.063 1 1031 . 105 ALA CB C 17.820 0.048 1 1032 . 105 ALA HA H 4.129 0.003 1 1033 . 105 ALA N N 121.733 0.024 1 1034 . 105 ALA H H 7.662 0.007 1 1035 . 105 ALA HB H 1.465 0.003 1 1036 . 106 LEU HB2 H 1.313 0.008 2 1037 . 106 LEU HB3 H 1.853 0.003 2 1038 . 106 LEU CA C 57.301 0.051 1 1039 . 106 LEU CB C 40.961 0.030 1 1040 . 106 LEU CD1 C 26.054 0.030 2 1041 . 106 LEU CD2 C 22.327 0.028 2 1042 . 106 LEU CG C 26.083 0.023 1 1043 . 106 LEU HA H 3.948 0.004 1 1044 . 106 LEU HG H 1.907 0.004 1 1045 . 106 LEU N N 117.096 0.038 1 1046 . 106 LEU H H 8.326 0.032 1 1047 . 106 LEU HD1 H 0.719 0.005 2 1048 . 106 LEU HD2 H 0.632 0.006 2 1049 . 107 HIS CA C 58.194 0.034 1 1050 . 107 HIS CB C 29.847 0.088 1 1051 . 107 HIS CD2 C 120.232 0.054 1 1052 . 107 HIS HA H 4.347 0.003 1 1053 . 107 HIS HD2 H 7.007 0.001 1 1054 . 107 HIS N N 118.252 0.063 1 1055 . 107 HIS H H 8.234 0.013 1 1056 . 107 HIS HB2 H 3.176 0.003 1 1057 . 108 ALA CA C 52.181 0.031 1 1058 . 108 ALA CB C 19.165 0.040 1 1059 . 108 ALA HA H 4.262 0.003 1 1060 . 108 ALA N N 118.487 0.076 1 1061 . 108 ALA H H 7.113 0.011 1 1062 . 108 ALA HB H 1.502 0.003 1 1063 . 109 VAL CA C 64.171 0.036 1 1064 . 109 VAL CB C 31.917 0.086 1 1065 . 109 VAL HA H 3.785 0.008 1 1066 . 109 VAL HB H 2.089 0.005 1 1067 . 109 VAL N N 120.586 0.000 1 1068 . 109 VAL H H 7.042 0.009 1 1069 . 109 VAL HG1 H 1.089 0.002 2 1070 . 109 VAL HG2 H 0.951 0.004 2 1071 . 109 VAL CG1 C 22.290 0.046 1 1072 . 110 THR CA C 61.508 0.031 1 1073 . 110 THR CB C 70.128 0.043 1 1074 . 110 THR CG2 C 21.520 0.057 1 1075 . 110 THR HA H 4.418 0.003 1 1076 . 110 THR HB H 4.306 0.005 1 1077 . 110 THR N N 117.357 0.059 1 1078 . 110 THR H H 8.441 0.016 1 1079 . 110 THR HG2 H 1.162 0.003 1 1080 . 111 ASP HB2 H 2.626 0.006 2 1081 . 111 ASP HB3 H 2.739 0.006 2 1082 . 111 ASP CA C 54.840 0.036 1 1083 . 111 ASP CB C 42.995 0.020 1 1084 . 111 ASP HA H 4.529 0.004 1 1085 . 111 ASP N N 125.238 0.016 1 1086 . 111 ASP H H 7.583 0.011 1 1087 . 112 GLU CA C 60.415 0.044 1 1088 . 112 GLU CB C 29.665 0.037 1 1089 . 112 GLU CG C 36.181 0.020 1 1090 . 112 GLU HA H 3.815 0.006 1 1091 . 112 GLU N N 127.660 0.034 1 1092 . 112 GLU H H 9.064 0.008 1 1093 . 112 GLU HB2 H 2.070 0.003 1 1094 . 112 GLU HG2 H 2.374 0.004 1 1095 . 113 GLU CA C 59.473 0.002 1 1096 . 113 GLU CB C 29.290 0.030 1 1097 . 113 GLU CG C 36.777 0.059 1 1098 . 113 GLU HA H 4.024 0.001 1 1099 . 113 GLU N N 120.736 0.007 1 1100 . 113 GLU H H 8.412 0.011 1 1101 . 113 GLU HB2 H 2.125 0.005 1 1102 . 113 GLU HG2 H 2.297 0.000 1 1103 . 114 LYS HD2 H 1.195 0.007 2 1104 . 114 LYS HE2 H 2.614 0.016 2 1105 . 114 LYS HD3 H 1.766 0.004 2 1106 . 114 LYS HE3 H 2.731 0.014 2 1107 . 114 LYS CA C 59.958 0.032 1 1108 . 114 LYS CB C 33.455 0.034 1 1109 . 114 LYS CD C 27.440 0.067 1 1110 . 114 LYS CE C 42.159 0.039 1 1111 . 114 LYS HA H 4.176 0.003 1 1112 . 114 LYS N N 118.902 0.000 1 1113 . 114 LYS H H 7.898 0.001 1 1114 . 114 LYS HB2 H 1.873 0.005 1 1115 . 115 LYS HD2 H 1.523 0.006 2 1116 . 115 LYS HG2 H 1.269 0.005 2 1117 . 115 LYS HD3 H 1.621 0.002 2 1118 . 115 LYS HG3 H 1.537 0.002 2 1119 . 115 LYS CA C 60.296 0.033 1 1120 . 115 LYS CB C 31.993 0.080 1 1121 . 115 LYS CD C 29.462 0.097 1 1122 . 115 LYS CG C 26.007 0.039 1 1123 . 115 LYS HA H 3.849 0.006 1 1124 . 115 LYS N N 118.481 0.042 1 1125 . 115 LYS H H 8.548 0.008 1 1126 . 115 LYS HB2 H 1.797 0.013 1 1127 . 115 LYS HE2 H 2.873 0.013 1 1128 . 116 GLN HE21 H 7.770 0.002 1 1129 . 116 GLN HE22 H 6.767 0.003 1 1130 . 116 GLN CA C 58.456 0.040 1 1131 . 116 GLN CB C 27.850 0.037 1 1132 . 116 GLN CG C 33.439 0.032 1 1133 . 116 GLN HA H 3.982 0.002 1 1134 . 116 GLN N N 121.177 0.007 1 1135 . 116 GLN NE2 N 115.393 0.017 1 1136 . 116 GLN H H 7.692 0.009 1 1137 . 116 GLN HB2 H 2.115 0.004 1 1138 . 116 GLN HG2 H 2.329 0.005 1 1139 . 117 TYR HB2 H 2.930 0.009 2 1140 . 117 TYR HB3 H 3.308 0.005 2 1141 . 117 TYR CA C 61.212 0.052 1 1142 . 117 TYR CB C 37.916 0.066 1 1143 . 117 TYR HA H 4.555 0.005 1 1144 . 117 TYR N N 117.564 0.069 1 1145 . 117 TYR H H 7.493 0.016 1 1146 . 117 TYR HD1 H 7.319 0.004 1 1147 . 117 TYR CD1 C 132.213 0.035 1 1148 . 117 TYR HE1 H 6.990 0.004 1 1149 . 117 TYR CE1 C 119.094 0.028 1 1150 . 118 ILE HG12 H 0.829 0.001 2 1151 . 118 ILE HG13 H 2.011 0.005 2 1152 . 118 ILE CA C 66.061 0.054 1 1153 . 118 ILE CB C 38.023 0.032 1 1154 . 118 ILE CD1 C 14.715 0.035 1 1155 . 118 ILE CG1 C 29.334 0.003 1 1156 . 118 ILE CG2 C 17.741 0.006 1 1157 . 118 ILE HA H 3.503 0.006 1 1158 . 118 ILE HB H 2.072 0.005 1 1159 . 118 ILE N N 119.675 0.118 1 1160 . 118 ILE H H 7.710 0.028 1 1161 . 118 ILE HD1 H 0.909 0.003 1 1162 . 118 ILE HG2 H 0.907 0.005 1 1163 . 119 ALA CA C 54.904 0.056 1 1164 . 119 ALA CB C 18.121 0.030 1 1165 . 119 ALA HA H 4.077 0.006 1 1166 . 119 ALA N N 123.016 0.088 1 1167 . 119 ALA H H 7.685 0.020 1 1168 . 119 ALA HB H 1.449 0.006 1 1169 . 120 ASP HB2 H 1.680 0.003 2 1170 . 120 ASP HB3 H 2.374 0.005 2 1171 . 120 ASP CA C 56.895 0.038 1 1172 . 120 ASP CB C 41.183 0.039 1 1173 . 120 ASP HA H 4.293 0.006 1 1174 . 120 ASP N N 115.423 0.000 1 1175 . 120 ASP H H 8.312 0.003 1 1176 . 121 PHE HB2 H 2.862 0.004 2 1177 . 121 PHE HB3 H 3.206 0.005 2 1178 . 121 PHE CA C 58.826 0.029 1 1179 . 121 PHE CB C 40.645 0.016 1 1180 . 121 PHE CZ C 129.759 0.130 1 1181 . 121 PHE HA H 4.740 0.007 1 1182 . 121 PHE HZ H 7.398 0.001 1 1183 . 121 PHE N N 115.433 0.066 1 1184 . 121 PHE H H 8.381 0.038 1 1185 . 121 PHE HD1 H 7.361 0.002 1 1186 . 121 PHE CD1 C 131.901 0.029 1 1187 . 121 PHE HE1 H 7.289 0.002 1 1188 . 121 PHE CE1 C 131.155 0.002 1 1189 . 122 GLY HA2 H 3.659 0.006 2 1190 . 122 GLY HA3 H 4.235 0.003 2 1191 . 122 GLY CA C 49.026 0.042 1 1192 . 122 GLY N N 109.089 0.076 1 1193 . 122 GLY H H 8.193 0.013 1 1194 . 123 PRO HB2 H 2.002 0.003 2 1195 . 123 PRO HD2 H 3.645 0.013 2 1196 . 123 PRO HG2 H 1.884 0.005 2 1197 . 123 PRO HB3 H 2.310 0.003 2 1198 . 123 PRO HD3 H 3.666 0.008 2 1199 . 123 PRO HG3 H 2.196 0.004 2 1200 . 123 PRO CA C 66.450 0.032 1 1201 . 123 PRO CB C 31.659 0.048 1 1202 . 123 PRO CD C 51.065 0.023 1 1203 . 123 PRO CG C 28.460 0.016 1 1204 . 123 PRO HA H 4.061 0.005 1 1205 . 124 ALA CA C 55.330 0.033 1 1206 . 124 ALA CB C 18.902 0.063 1 1207 . 124 ALA HA H 3.972 0.003 1 1208 . 124 ALA N N 121.164 0.090 1 1209 . 124 ALA H H 8.802 0.015 1 1210 . 124 ALA HB H 1.437 0.005 1 1211 . 125 CYS HB2 H 2.713 0.009 2 1212 . 125 CYS HB3 H 3.191 0.007 2 1213 . 125 CYS CA C 59.998 0.076 1 1214 . 125 CYS CB C 41.361 0.042 1 1215 . 125 CYS HA H 4.444 0.002 1 1216 . 125 CYS N N 114.847 0.055 1 1217 . 125 CYS H H 8.425 0.012 1 1218 . 126 LYS HB2 H 1.733 0.006 2 1219 . 126 LYS HE2 H 2.644 0.015 2 1220 . 126 LYS HB3 H 1.950 0.020 2 1221 . 126 LYS HE3 H 2.678 0.014 2 1222 . 126 LYS CA C 61.141 0.041 1 1223 . 126 LYS CB C 32.314 0.115 1 1224 . 126 LYS CD C 30.158 0.048 1 1225 . 126 LYS CE C 41.783 0.012 1 1226 . 126 LYS CG C 26.966 0.019 1 1227 . 126 LYS HA H 3.801 0.005 1 1228 . 126 LYS N N 121.280 0.102 1 1229 . 126 LYS H H 8.867 0.019 1 1230 . 126 LYS HD2 H 1.541 0.006 1 1231 . 126 LYS HG2 H 1.068 0.006 1 1232 . 127 LYS HB2 H 1.904 0.002 2 1233 . 127 LYS HE2 H 2.841 0.005 2 1234 . 127 LYS HB3 H 2.017 0.004 2 1235 . 127 LYS HE3 H 2.932 0.002 2 1236 . 127 LYS CA C 59.539 0.059 1 1237 . 127 LYS CB C 32.187 0.054 1 1238 . 127 LYS CD C 29.804 0.093 1 1239 . 127 LYS CG C 25.304 0.048 1 1240 . 127 LYS HA H 4.066 0.005 1 1241 . 127 LYS N N 120.220 0.069 1 1242 . 127 LYS H H 7.555 0.017 1 1243 . 127 LYS HD2 H 1.591 0.005 1 1244 . 127 LYS HG2 H 1.206 0.005 1 1245 . 128 ILE HG12 H 0.976 0.006 2 1246 . 128 ILE HG13 H 1.409 0.005 2 1247 . 128 ILE CA C 64.421 0.026 1 1248 . 128 ILE CB C 37.908 0.056 1 1249 . 128 ILE CD1 C 14.104 0.044 1 1250 . 128 ILE CG1 C 29.391 0.050 1 1251 . 128 ILE CG2 C 18.310 0.003 1 1252 . 128 ILE HA H 3.607 0.005 1 1253 . 128 ILE HB H 1.945 0.004 1 1254 . 128 ILE N N 122.526 0.035 1 1255 . 128 ILE H H 8.424 0.008 1 1256 . 128 ILE HD1 H 0.514 0.003 1 1257 . 128 ILE HG2 H 0.539 0.002 1 1258 . 129 TYR HB2 H 2.864 0.008 2 1259 . 129 TYR HB3 H 3.128 0.007 2 1260 . 129 TYR CA C 61.204 0.056 1 1261 . 129 TYR CB C 39.086 0.116 1 1262 . 129 TYR HA H 4.074 0.005 1 1263 . 129 TYR N N 116.529 0.053 1 1264 . 129 TYR H H 7.972 0.011 1 1265 . 129 TYR HD1 H 7.254 0.008 1 1266 . 129 TYR CD1 C 132.833 0.101 1 1267 . 129 TYR HE1 H 6.678 0.003 1 1268 . 129 TYR CE1 C 117.872 0.072 1 1269 . 130 GLY HA2 H 3.952 0.000 2 1270 . 130 GLY HA3 H 3.999 0.002 2 1271 . 130 GLY CA C 46.746 0.006 1 1272 . 130 GLY N N 109.138 0.052 1 1273 . 130 GLY H H 7.869 0.019 1 1274 . 131 VAL CA C 61.365 0.052 1 1275 . 131 VAL CB C 31.823 0.000 1 1276 . 131 VAL CG1 C 21.493 0.047 2 1277 . 131 VAL CG2 C 20.587 0.036 2 1278 . 131 VAL HA H 4.249 0.003 1 1279 . 131 VAL HB H 2.107 0.007 1 1280 . 131 VAL N N 116.503 0.207 1 1281 . 131 VAL H H 8.108 0.000 1 1282 . 131 VAL HG1 H 0.820 0.005 2 1283 . 131 VAL HG2 H 0.812 0.004 2 1284 . 132 HIS CA C 56.544 0.058 1 1285 . 132 HIS CB C 31.420 0.012 1 1286 . 132 HIS CD2 C 119.377 0.015 1 1287 . 132 HIS HA H 4.598 0.000 1 1288 . 132 HIS HD2 H 6.941 0.002 1 1289 . 132 HIS HB2 H 2.987 0.004 1 1290 . 133 THR CA C 61.477 0.022 1 1291 . 133 THR CB C 69.854 0.035 1 1292 . 133 THR CG2 C 21.460 0.048 1 1293 . 133 THR HA H 4.290 0.003 1 1294 . 133 THR HB H 4.187 0.002 1 1295 . 133 THR HG2 H 1.048 0.003 1 1296 . 134 SER CA C 60.097 0.017 1 1297 . 134 SER CB C 64.772 0.030 1 1298 . 134 SER HA H 4.193 0.006 1 1299 . 134 SER N N 123.739 0.037 1 1300 . 134 SER H H 7.865 0.011 1 1301 . 134 SER HB2 H 3.798 0.003 1 stop_ save_