data_19372 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ani s 5 Anisakis simplex allergen ; _BMRB_accession_number 19372 _BMRB_flat_file_name bmr19372.str _Entry_type original _Submission_date 2013-07-17 _Accession_date 2013-07-17 _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 Garcia-Mayoral 'Maria Flor' . . 2 Trevino Miguel . . 3 Perez-Pinar Teresa . . 4 Caballero 'Maria Luisa' . . 5 Knaute Tobias . . 6 Umpierrez Ana . . 7 Bruix Marta . . 8 Rodriguez-Perez Rosa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 418 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-14 original author . stop_ _Original_release_date 2014-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Relationships between IgE/IgG4 Epitopes, Structure and Function in Anisakis simplex Ani s 5, a Member of the SXP/RAL-2 Protein Family.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24603892 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcia-Mayoral 'Maria Flor' . . 2 Trevino 'Miguel Angel' . . 3 Perez-Pinar Teresa . . 4 Caballero 'Maria Luisa' . . 5 Knaute Tobias . . 6 Umpierrez Ana . . 7 Bruix Marta . . 8 Rodriguez-Perez Rosa . . stop_ _Journal_abbreviation 'PLoS Negl. Trop. Dis.' _Journal_name_full 'PLoS neglected tropical diseases' _Journal_volume 8 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e2735 _Page_last e2735 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ani s 5 Anisakis simplex allergen' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ani s 5 Anisakis simplex allergen' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 14759.873 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; DDTPPPPPFLAGAPQDVVKA FFELLKKDETKTDPEIEKDL DAWVDTLGGDYKAKFETFKK EMKAKEAELAKAHEEAVAKM TPEAKKADAELSKIAEDDSL NGIQKAQKIQAIYKTLPQSV KDELEKGIGPAVPQ ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASP 3 THR 4 PRO 5 PRO 6 PRO 7 PRO 8 PRO 9 PHE 10 LEU 11 ALA 12 GLY 13 ALA 14 PRO 15 GLN 16 ASP 17 VAL 18 VAL 19 LYS 20 ALA 21 PHE 22 PHE 23 GLU 24 LEU 25 LEU 26 LYS 27 LYS 28 ASP 29 GLU 30 THR 31 LYS 32 THR 33 ASP 34 PRO 35 GLU 36 ILE 37 GLU 38 LYS 39 ASP 40 LEU 41 ASP 42 ALA 43 TRP 44 VAL 45 ASP 46 THR 47 LEU 48 GLY 49 GLY 50 ASP 51 TYR 52 LYS 53 ALA 54 LYS 55 PHE 56 GLU 57 THR 58 PHE 59 LYS 60 LYS 61 GLU 62 MET 63 LYS 64 ALA 65 LYS 66 GLU 67 ALA 68 GLU 69 LEU 70 ALA 71 LYS 72 ALA 73 HIS 74 GLU 75 GLU 76 ALA 77 VAL 78 ALA 79 LYS 80 MET 81 THR 82 PRO 83 GLU 84 ALA 85 LYS 86 LYS 87 ALA 88 ASP 89 ALA 90 GLU 91 LEU 92 SER 93 LYS 94 ILE 95 ALA 96 GLU 97 ASP 98 ASP 99 SER 100 LEU 101 ASN 102 GLY 103 ILE 104 GLN 105 LYS 106 ALA 107 GLN 108 LYS 109 ILE 110 GLN 111 ALA 112 ILE 113 TYR 114 LYS 115 THR 116 LEU 117 PRO 118 GLN 119 SER 120 VAL 121 LYS 122 ASP 123 GLU 124 LEU 125 GLU 126 LYS 127 GLY 128 ILE 129 GLY 130 PRO 131 ALA 132 VAL 133 PRO 134 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 PDB 2MAR "Solution Structure Of Ani S 5 Anisakis Simplex Allergen" 100.00 134 100.00 100.00 2.14e-86 DBJ BAF43534 "SXP/RAL-2 family protein [Anisakis simplex]" 100.00 152 100.00 100.00 1.73e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Herring worm' 6269 Eukaryota Metazoa Anisakis simplex 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 $entity 'recombinant technology' . Escherichia coli BL21 'pET46 EK/LIC' 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 $entity 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ani s 5 Anisakis simplex allergen' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP HA H 4.556 0.000 1 2 1 1 ASP H H 8.586 0.005 1 3 1 1 ASP N N 116.260 0.044 1 4 2 2 ASP H H 8.195 0.004 1 5 2 2 ASP HA H 4.560 0.007 1 6 2 2 ASP HB2 H 2.636 0.024 2 7 2 2 ASP HB3 H 2.636 0.024 2 8 2 2 ASP CA C 53.200 0.000 1 9 2 2 ASP CB C 39.400 0.000 1 10 3 3 THR H H 7.870 0.008 1 11 3 3 THR HA H 4.304 0.005 1 12 3 3 THR HB H 3.831 0.006 1 13 3 3 THR HG2 H 1.049 0.005 1 14 3 3 THR CA C 59.975 0.017 1 15 3 3 THR CB C 69.280 0.159 1 16 3 3 THR CG2 C 21.389 0.016 1 17 3 3 THR N N 116.354 0.031 1 18 4 4 PRO HA H 4.481 0.005 1 19 4 4 PRO HB2 H 1.504 0.000 2 20 4 4 PRO HB3 H 2.088 0.000 2 21 4 4 PRO HG2 H 1.535 0.007 1 22 4 4 PRO HG3 H 1.361 0.000 1 23 4 4 PRO HD2 H 2.662 0.005 2 24 4 4 PRO HD3 H 3.451 0.005 2 25 4 4 PRO CA C 61.363 0.019 1 26 4 4 PRO CB C 29.998 0.030 1 27 4 4 PRO CG C 26.957 0.025 1 28 4 4 PRO CD C 50.523 0.018 1 29 8 8 PRO HA H 4.116 0.004 1 30 8 8 PRO HB2 H 1.860 0.008 2 31 8 8 PRO HB3 H 2.350 0.005 2 32 8 8 PRO HG2 H 2.099 0.006 2 33 8 8 PRO HG3 H 2.099 0.006 2 34 8 8 PRO HD2 H 3.351 0.007 2 35 8 8 PRO HD3 H 3.792 0.004 2 36 8 8 PRO CA C 65.392 0.048 1 37 8 8 PRO CB C 31.976 0.046 1 38 8 8 PRO CG C 27.898 0.026 1 39 8 8 PRO CD C 50.262 0.042 1 40 9 9 PHE H H 6.203 0.005 1 41 9 9 PHE HA H 4.486 0.007 1 42 9 9 PHE HB2 H 2.711 0.014 2 43 9 9 PHE HB3 H 3.269 0.006 2 44 9 9 PHE HD1 H 6.581 0.004 1 45 9 9 PHE HD2 H 6.581 0.004 1 46 9 9 PHE HE1 H 7.101 0.000 1 47 9 9 PHE HE2 H 7.101 0.000 1 48 9 9 PHE CA C 57.754 0.035 1 49 9 9 PHE CB C 37.396 0.030 1 50 9 9 PHE CD1 C 132.536 0.000 3 51 9 9 PHE CD2 C 132.536 0.000 3 52 9 9 PHE N N 109.414 0.052 1 53 10 10 LEU H H 6.980 0.007 1 54 10 10 LEU HA H 4.295 0.007 1 55 10 10 LEU HB2 H 0.692 0.007 2 56 10 10 LEU HB3 H 1.341 0.006 2 57 10 10 LEU HD1 H 0.071 0.005 2 58 10 10 LEU HD2 H 0.361 0.003 2 59 10 10 LEU CA C 52.749 0.034 1 60 10 10 LEU CB C 42.361 0.002 1 61 10 10 LEU CD1 C 25.697 0.057 2 62 10 10 LEU CD2 C 22.605 0.065 2 63 10 10 LEU N N 117.913 0.028 1 64 11 11 ALA H H 6.998 0.002 1 65 11 11 ALA HA H 3.865 0.008 1 66 11 11 ALA HB H 1.293 0.005 1 67 11 11 ALA CA C 54.417 0.018 1 68 11 11 ALA CB C 17.938 0.000 1 69 11 11 ALA N N 123.765 0.041 1 70 12 12 GLY H H 8.746 0.005 1 71 12 12 GLY HA2 H 3.672 0.010 2 72 12 12 GLY HA3 H 4.036 0.005 2 73 12 12 GLY CA C 45.234 0.046 1 74 12 12 GLY N N 112.408 0.037 1 75 13 13 ALA H H 7.904 0.005 1 76 13 13 ALA HA H 4.579 0.011 1 77 13 13 ALA HB H 1.202 0.012 1 78 13 13 ALA CA C 50.797 0.003 1 79 13 13 ALA CB C 18.003 0.041 1 80 13 13 ALA N N 123.861 0.032 1 81 14 14 PRO HA H 4.487 0.004 1 82 14 14 PRO HB2 H 2.035 0.007 2 83 14 14 PRO HB3 H 2.435 0.005 2 84 14 14 PRO HG2 H 1.984 0.000 2 85 14 14 PRO HG3 H 2.090 0.004 2 86 14 14 PRO HD2 H 3.388 0.004 1 87 14 14 PRO HD3 H 3.882 0.009 1 88 14 14 PRO CA C 62.432 0.052 1 89 14 14 PRO CB C 32.436 0.080 1 90 14 14 PRO CG C 27.573 0.061 1 91 14 14 PRO CD C 50.518 0.018 1 92 15 15 GLN H H 8.878 0.010 1 93 15 15 GLN HA H 3.934 0.010 1 94 15 15 GLN HB2 H 2.019 0.009 2 95 15 15 GLN HB3 H 2.095 0.002 2 96 15 15 GLN HG2 H 2.425 0.005 1 97 15 15 GLN HG3 H 2.425 0.005 1 98 15 15 GLN HE21 H 6.845 0.003 2 99 15 15 GLN HE22 H 7.539 0.010 2 100 15 15 GLN CA C 59.199 0.001 1 101 15 15 GLN CB C 28.505 0.000 1 102 15 15 GLN CG C 33.880 0.036 1 103 15 15 GLN N N 121.929 0.008 1 104 15 15 GLN NE2 N 112.002 0.020 1 105 16 16 ASP H H 8.952 0.006 1 106 16 16 ASP HA H 4.284 0.006 1 107 16 16 ASP HB2 H 2.652 0.013 2 108 16 16 ASP HB3 H 2.736 0.007 2 109 16 16 ASP CA C 56.587 0.019 1 110 16 16 ASP CB C 38.294 0.020 1 111 16 16 ASP N N 115.696 0.043 1 112 17 17 VAL H H 7.339 0.003 1 113 17 17 VAL HA H 3.876 0.009 1 114 17 17 VAL HB H 2.115 0.005 1 115 17 17 VAL HG1 H 0.726 0.009 1 116 17 17 VAL HG2 H 0.906 0.005 1 117 17 17 VAL CA C 65.943 0.057 1 118 17 17 VAL CB C 31.636 0.074 1 119 17 17 VAL CG1 C 22.342 0.053 2 120 17 17 VAL CG2 C 22.342 0.053 2 121 17 17 VAL N N 123.529 0.031 1 122 18 18 VAL H H 7.319 0.010 1 123 18 18 VAL HA H 3.311 0.007 1 124 18 18 VAL HB H 2.105 0.009 1 125 18 18 VAL HG1 H 1.034 0.004 2 126 18 18 VAL HG2 H 0.885 0.011 2 127 18 18 VAL CA C 67.455 0.025 1 128 18 18 VAL CB C 31.677 0.065 1 129 18 18 VAL CG1 C 22.764 0.064 1 130 18 18 VAL CG2 C 22.764 0.064 1 131 18 18 VAL N N 119.813 0.034 1 132 19 19 LYS H H 8.527 0.006 1 133 19 19 LYS HA H 4.031 0.011 1 134 19 19 LYS HB2 H 1.811 0.002 2 135 19 19 LYS HB3 H 1.811 0.002 2 136 19 19 LYS HG2 H 1.332 0.001 1 137 19 19 LYS HG3 H 1.407 0.004 1 138 19 19 LYS HD2 H 1.595 0.000 2 139 19 19 LYS HD3 H 1.595 0.000 2 140 19 19 LYS HE2 H 2.869 0.000 2 141 19 19 LYS HE3 H 2.869 0.000 2 142 19 19 LYS CA C 59.735 0.024 1 143 19 19 LYS CB C 32.444 0.068 1 144 19 19 LYS CG C 25.418 0.098 1 145 19 19 LYS CD C 29.211 0.093 1 146 19 19 LYS CE C 42.018 0.030 1 147 19 19 LYS N N 117.257 0.041 1 148 20 20 ALA H H 7.436 0.002 1 149 20 20 ALA HA H 3.961 0.009 1 150 20 20 ALA HB H 1.628 0.006 1 151 20 20 ALA CA C 55.018 0.025 1 152 20 20 ALA CB C 18.176 0.000 1 153 20 20 ALA N N 120.943 0.021 1 154 21 21 PHE H H 7.709 0.011 1 155 21 21 PHE HA H 2.814 0.006 1 156 21 21 PHE HB2 H 2.845 0.012 2 157 21 21 PHE HB3 H 2.908 0.006 2 158 21 21 PHE HD1 H 6.017 0.005 3 159 21 21 PHE HD2 H 6.017 0.005 3 160 21 21 PHE HE1 H 6.828 0.012 3 161 21 21 PHE HE2 H 6.828 0.012 3 162 21 21 PHE CA C 60.563 0.016 1 163 21 21 PHE CB C 37.747 0.026 1 164 21 21 PHE CD1 C 131.492 0.000 3 165 21 21 PHE CD2 C 131.492 0.000 3 166 21 21 PHE N N 121.447 0.037 1 167 22 22 PHE H H 7.500 0.006 1 168 22 22 PHE HA H 3.760 0.006 1 169 22 22 PHE HB2 H 2.790 0.009 1 170 22 22 PHE HB3 H 3.070 0.006 1 171 22 22 PHE HD1 H 7.270 0.008 3 172 22 22 PHE HD2 H 7.270 0.008 3 173 22 22 PHE CA C 62.463 0.032 1 174 22 22 PHE CB C 38.280 0.025 1 175 22 22 PHE CD1 C 133.722 0.000 3 176 22 22 PHE CD2 C 133.722 0.000 3 177 22 22 PHE N N 115.993 0.061 1 178 23 23 GLU H H 8.306 0.007 1 179 23 23 GLU HA H 3.940 0.004 1 180 23 23 GLU HB2 H 1.901 0.001 2 181 23 23 GLU HB3 H 1.998 0.000 2 182 23 23 GLU HG2 H 2.353 0.000 2 183 23 23 GLU HG3 H 1.353 0.000 2 184 23 23 GLU CA C 58.700 0.000 1 185 23 23 GLU CB C 28.070 0.060 1 186 23 23 GLU CG C 34.013 0.117 1 187 23 23 GLU N N 120.666 0.054 1 188 24 24 LEU H H 7.479 0.008 1 189 24 24 LEU HA H 3.725 0.010 1 190 24 24 LEU HB2 H 0.959 0.004 2 191 24 24 LEU HB3 H 1.290 0.004 2 192 24 24 LEU HG H 2.353 0.001 1 193 24 24 LEU HD1 H 0.473 0.002 2 194 24 24 LEU HD2 H 0.396 0.002 2 195 24 24 LEU CA C 58.092 0.023 1 196 24 24 LEU CB C 40.996 0.007 1 197 24 24 LEU CG C 26.957 0.038 1 198 24 24 LEU CD1 C 24.497 0.048 2 199 24 24 LEU CD2 C 25.639 0.000 2 200 24 24 LEU N N 124.143 0.038 1 201 25 25 LEU H H 7.347 0.005 1 202 25 25 LEU HA H 3.522 0.012 1 203 25 25 LEU HB2 H 1.207 0.011 2 204 25 25 LEU HB3 H 1.361 0.012 2 205 25 25 LEU HG H 0.968 0.015 1 206 25 25 LEU HD1 H 0.427 0.005 2 207 25 25 LEU HD2 H 0.441 0.003 2 208 25 25 LEU CA C 57.826 0.015 1 209 25 25 LEU CB C 41.024 0.034 1 210 25 25 LEU CG C 25.793 0.261 1 211 25 25 LEU CD1 C 25.587 0.057 2 212 25 25 LEU CD2 C 22.163 0.029 2 213 25 25 LEU N N 116.878 0.059 1 214 26 26 LYS H H 7.528 0.007 1 215 26 26 LYS HA H 3.961 0.007 1 216 26 26 LYS HB2 H 1.817 0.003 2 217 26 26 LYS HB3 H 1.817 0.003 2 218 26 26 LYS HG2 H 1.554 0.000 2 219 26 26 LYS HG3 H 1.554 0.000 2 220 26 26 LYS CA C 58.700 0.000 1 221 26 26 LYS CB C 32.151 0.013 1 222 26 26 LYS CG C 24.501 0.000 1 223 26 26 LYS CD C 28.984 0.000 1 224 26 26 LYS N N 118.460 0.038 1 225 27 27 LYS H H 8.122 0.004 1 226 27 27 LYS HA H 3.964 0.000 1 227 27 27 LYS HB2 H 1.791 0.004 2 228 27 27 LYS HB3 H 1.896 0.000 2 229 27 27 LYS CA C 58.842 0.120 1 230 27 27 LYS CB C 31.953 0.157 1 231 27 27 LYS CG C 24.684 0.102 1 232 27 27 LYS CD C 29.068 0.139 1 233 27 27 LYS N N 121.136 0.039 1 234 28 28 ASP H H 7.786 0.006 1 235 28 28 ASP HA H 4.622 0.011 1 236 28 28 ASP HB2 H 2.707 0.002 2 237 28 28 ASP HB3 H 3.139 0.003 2 238 28 28 ASP CA C 52.540 0.000 1 239 28 28 ASP CB C 37.756 0.005 1 240 28 28 ASP N N 116.768 0.044 1 241 29 29 GLU H H 7.231 0.002 1 242 29 29 GLU HA H 4.052 0.006 1 243 29 29 GLU HB2 H 2.127 0.008 2 244 29 29 GLU HB3 H 2.236 0.000 2 245 29 29 GLU HG2 H 2.525 0.000 1 246 29 29 GLU HG3 H 2.525 0.000 1 247 29 29 GLU CA C 59.400 0.000 1 248 29 29 GLU CB C 28.547 0.048 1 249 29 29 GLU CG C 33.515 0.010 1 250 29 29 GLU N N 119.405 0.044 1 251 30 30 THR H H 7.894 0.003 1 252 30 30 THR HA H 4.421 0.000 1 253 30 30 THR HB H 4.583 0.008 1 254 30 30 THR HG2 H 1.417 0.006 1 255 30 30 THR CA C 61.089 0.000 1 256 30 30 THR CB C 68.781 0.060 1 257 30 30 THR CG2 C 21.680 0.036 1 258 30 30 THR N N 105.811 0.056 1 259 31 31 LYS H H 7.650 0.005 1 260 31 31 LYS HA H 4.485 0.009 1 261 31 31 LYS HB2 H 1.871 0.006 2 262 31 31 LYS HB3 H 1.952 0.008 2 263 31 31 LYS HD2 H 1.239 0.000 2 264 31 31 LYS HD3 H 1.239 0.000 2 265 31 31 LYS CA C 56.190 0.017 1 266 31 31 LYS CB C 34.060 0.063 1 267 31 31 LYS CG C 26.267 0.089 1 268 31 31 LYS N N 122.194 0.034 1 269 32 32 THR H H 7.787 0.005 1 270 32 32 THR HA H 4.233 0.014 1 271 32 32 THR HB H 4.451 0.005 1 272 32 32 THR HG2 H 1.132 0.007 1 273 32 32 THR CA C 60.798 0.024 1 274 32 32 THR CB C 70.446 0.029 1 275 32 32 THR CG2 C 21.851 0.061 1 276 32 32 THR N N 109.072 0.023 1 277 33 33 ASP H H 9.280 0.006 1 278 33 33 ASP HA H 4.594 0.006 1 279 33 33 ASP HB2 H 2.715 0.005 2 280 33 33 ASP HB3 H 2.805 0.003 2 281 33 33 ASP CA C 58.770 0.014 1 282 33 33 ASP CB C 37.192 0.012 1 283 33 33 ASP N N 120.385 0.064 1 284 34 34 PRO HA H 4.268 0.007 1 285 34 34 PRO HB2 H 1.731 0.016 2 286 34 34 PRO HB3 H 2.287 0.003 2 287 34 34 PRO HG2 H 1.920 0.003 2 288 34 34 PRO HG3 H 2.036 0.004 2 289 34 34 PRO HD2 H 3.857 0.004 1 290 34 34 PRO HD3 H 3.660 0.005 1 291 34 34 PRO CA C 65.956 0.045 1 292 34 34 PRO CB C 31.185 0.036 1 293 34 34 PRO CG C 28.288 0.027 1 294 34 34 PRO CD C 49.998 0.049 1 295 35 35 GLU H H 7.019 0.007 1 296 35 35 GLU HA H 3.936 0.009 1 297 35 35 GLU HB2 H 2.345 0.001 2 298 35 35 GLU HB3 H 2.345 0.001 2 299 35 35 GLU HG2 H 2.317 0.000 2 300 35 35 GLU HG3 H 2.317 0.000 2 301 35 35 GLU CA C 58.500 0.000 1 302 35 35 GLU CB C 29.201 0.259 1 303 35 35 GLU CG C 35.015 0.032 1 304 35 35 GLU N N 116.576 0.037 1 305 36 36 ILE H H 8.369 0.004 1 306 36 36 ILE HA H 3.606 0.010 1 307 36 36 ILE HB H 1.864 0.010 1 308 36 36 ILE HG12 H 1.753 0.015 1 309 36 36 ILE HG13 H 1.753 0.015 1 310 36 36 ILE HG2 H 0.797 0.003 1 311 36 36 ILE HD1 H 0.778 0.001 1 312 36 36 ILE CA C 65.649 0.067 1 313 36 36 ILE CB C 38.181 0.027 1 314 36 36 ILE CG1 C 30.461 0.000 1 315 36 36 ILE CG2 C 16.534 0.045 1 316 36 36 ILE CD1 C 13.377 0.058 1 317 36 36 ILE N N 122.127 0.046 1 318 37 37 GLU H H 8.353 0.005 1 319 37 37 GLU HA H 3.924 0.013 1 320 37 37 GLU HB2 H 2.083 0.006 2 321 37 37 GLU HB3 H 2.083 0.006 2 322 37 37 GLU HG2 H 2.447 0.003 2 323 37 37 GLU HG3 H 2.447 0.003 2 324 37 37 GLU CA C 59.520 0.020 1 325 37 37 GLU CB C 28.326 0.112 1 326 37 37 GLU CG C 34.265 0.048 1 327 37 37 GLU N N 117.968 0.029 1 328 38 38 LYS H H 7.520 0.004 1 329 38 38 LYS HA H 4.094 0.010 1 330 38 38 LYS HB2 H 1.775 0.001 2 331 38 38 LYS HB3 H 1.897 0.000 2 332 38 38 LYS HG2 H 1.562 0.000 2 333 38 38 LYS HG3 H 1.562 0.000 2 334 38 38 LYS CA C 59.700 0.000 1 335 38 38 LYS CB C 32.180 0.056 1 336 38 38 LYS CG C 24.935 0.000 1 337 38 38 LYS CD C 29.172 0.000 1 338 38 38 LYS N N 118.828 0.021 1 339 39 39 ASP H H 7.848 0.008 1 340 39 39 ASP HA H 4.447 0.008 1 341 39 39 ASP HB2 H 2.499 0.004 2 342 39 39 ASP HB3 H 2.894 0.007 2 343 39 39 ASP CA C 56.500 0.000 1 344 39 39 ASP CB C 38.908 0.016 1 345 39 39 ASP N N 120.922 0.031 1 346 40 40 LEU H H 8.976 0.005 1 347 40 40 LEU HA H 4.148 0.004 1 348 40 40 LEU HB2 H 1.896 0.005 1 349 40 40 LEU HB3 H 1.515 0.006 1 350 40 40 LEU HG H 1.699 0.009 1 351 40 40 LEU HD1 H 1.018 0.006 1 352 40 40 LEU HD2 H 0.913 0.008 1 353 40 40 LEU CA C 58.298 0.000 1 354 40 40 LEU CB C 42.370 0.015 1 355 40 40 LEU CG C 27.235 0.000 1 356 40 40 LEU CD1 C 25.685 0.063 1 357 40 40 LEU CD2 C 24.827 0.070 1 358 40 40 LEU N N 123.185 0.023 1 359 41 41 ASP H H 8.611 0.008 1 360 41 41 ASP HA H 4.227 0.003 1 361 41 41 ASP HB2 H 2.775 0.009 1 362 41 41 ASP HB3 H 2.947 0.004 1 363 41 41 ASP CA C 56.998 0.007 1 364 41 41 ASP CB C 39.586 0.099 1 365 41 41 ASP N N 119.246 0.031 1 366 42 42 ALA H H 7.614 0.003 1 367 42 42 ALA HA H 4.066 0.001 1 368 42 42 ALA HB H 1.482 0.005 1 369 42 42 ALA CA C 54.622 0.027 1 370 42 42 ALA CB C 18.006 0.050 1 371 42 42 ALA N N 119.387 0.008 1 372 43 43 TRP H H 8.121 0.004 1 373 43 43 TRP HA H 4.227 0.007 1 374 43 43 TRP HB2 H 3.157 0.011 1 375 43 43 TRP HB3 H 3.307 0.008 1 376 43 43 TRP HD1 H 7.153 0.009 1 377 43 43 TRP HE1 H 9.991 0.005 1 378 43 43 TRP HZ2 H 7.416 0.001 1 379 43 43 TRP HZ3 H 6.859 0.000 1 380 43 43 TRP HH2 H 7.225 0.015 1 381 43 43 TRP CA C 61.613 0.026 1 382 43 43 TRP CB C 28.230 0.262 1 383 43 43 TRP CD1 C 127.029 0.000 1 384 43 43 TRP CZ2 C 115.423 0.000 1 385 43 43 TRP CZ3 C 124.344 0.000 1 386 43 43 TRP CH2 C 121.509 0.000 1 387 43 43 TRP N N 120.382 0.030 1 388 43 43 TRP NE1 N 129.471 0.056 1 389 44 44 VAL H H 9.040 0.004 1 390 44 44 VAL HA H 2.863 0.006 1 391 44 44 VAL HB H 1.749 0.004 1 392 44 44 VAL HG1 H 0.611 0.009 1 393 44 44 VAL HG2 H 0.499 0.012 1 394 44 44 VAL CA C 65.694 0.061 1 395 44 44 VAL CB C 30.825 0.000 1 396 44 44 VAL CG1 C 21.679 0.098 1 397 44 44 VAL CG2 C 22.227 0.000 1 398 44 44 VAL N N 120.028 0.054 1 399 45 45 ASP H H 7.485 0.004 1 400 45 45 ASP HA H 4.319 0.012 1 401 45 45 ASP HB2 H 2.788 0.010 2 402 45 45 ASP HB3 H 2.929 0.006 2 403 45 45 ASP CA C 56.000 0.000 1 404 45 45 ASP CB C 38.500 0.000 1 405 45 45 ASP N N 118.438 0.065 1 406 46 46 THR H H 7.580 0.003 1 407 46 46 THR HA H 4.180 0.013 1 408 46 46 THR HB H 4.176 0.006 1 409 46 46 THR HG2 H 1.278 0.006 1 410 46 46 THR CA C 63.252 0.034 1 411 46 46 THR CB C 70.112 0.031 1 412 46 46 THR CG2 C 21.313 0.029 1 413 46 46 THR N N 110.299 0.025 1 414 47 47 LEU H H 7.022 0.003 1 415 47 47 LEU HA H 3.838 0.006 1 416 47 47 LEU HB2 H 1.097 0.005 2 417 47 47 LEU HB3 H 1.511 0.005 2 418 47 47 LEU HG H 0.843 0.003 1 419 47 47 LEU HD1 H 0.013 0.005 1 420 47 47 LEU HD2 H -0.501 0.009 1 421 47 47 LEU CA C 55.604 0.030 1 422 47 47 LEU CB C 43.115 0.021 1 423 47 47 LEU CG C 25.187 0.062 1 424 47 47 LEU CD1 C 20.721 0.063 1 425 47 47 LEU CD2 C 23.897 0.054 1 426 47 47 LEU N N 120.158 0.026 1 427 48 48 GLY H H 7.667 0.003 1 428 48 48 GLY HA2 H 3.815 0.002 2 429 48 48 GLY HA3 H 4.051 0.005 2 430 48 48 GLY CA C 44.500 0.017 1 431 48 48 GLY N N 104.927 0.032 1 432 49 49 GLY H H 8.533 0.004 1 433 49 49 GLY HA2 H 3.715 0.007 2 434 49 49 GLY HA3 H 3.808 0.004 2 435 49 49 GLY CA C 46.819 0.019 1 436 49 49 GLY N N 108.141 0.033 1 437 50 50 ASP H H 8.335 0.009 1 438 50 50 ASP HA H 4.821 0.009 1 439 50 50 ASP HB2 H 2.554 0.016 2 440 50 50 ASP HB3 H 2.660 0.011 2 441 50 50 ASP CA C 52.962 0.001 1 442 50 50 ASP CB C 39.400 0.000 1 443 50 50 ASP N N 122.133 0.020 1 444 51 51 TYR H H 7.307 0.005 1 445 51 51 TYR HA H 4.026 0.004 1 446 51 51 TYR HB2 H 2.737 0.005 2 447 51 51 TYR HB3 H 2.812 0.014 2 448 51 51 TYR HD1 H 7.250 0.010 3 449 51 51 TYR HD2 H 7.250 0.010 3 450 51 51 TYR HE1 H 6.707 0.000 3 451 51 51 TYR HE2 H 6.707 0.000 3 452 51 51 TYR CA C 62.982 0.032 1 453 51 51 TYR CB C 38.425 0.043 1 454 51 51 TYR CD1 C 133.882 0.000 3 455 51 51 TYR CD2 C 133.882 0.000 3 456 51 51 TYR CE1 C 118.334 0.000 3 457 51 51 TYR CE2 C 118.334 0.000 3 458 51 51 TYR N N 116.727 0.014 1 459 52 52 LYS H H 8.370 0.003 1 460 52 52 LYS HA H 3.881 0.007 1 461 52 52 LYS HB2 H 1.837 0.011 2 462 52 52 LYS HB3 H 1.837 0.011 2 463 52 52 LYS HG2 H 1.419 0.003 2 464 52 52 LYS HG3 H 1.419 0.003 2 465 52 52 LYS HD2 H 1.654 0.002 2 466 52 52 LYS HD3 H 1.654 0.002 2 467 52 52 LYS HE2 H 2.869 0.000 2 468 52 52 LYS HE3 H 2.869 0.000 2 469 52 52 LYS CA C 60.138 0.015 1 470 52 52 LYS CB C 32.016 0.118 1 471 52 52 LYS CG C 24.708 0.048 1 472 52 52 LYS CD C 29.654 0.083 1 473 52 52 LYS CE C 42.006 0.006 1 474 52 52 LYS N N 119.945 0.024 1 475 53 53 ALA H H 7.913 0.011 1 476 53 53 ALA HA H 4.098 0.005 1 477 53 53 ALA HB H 1.414 0.013 1 478 53 53 ALA CA C 55.203 0.006 1 479 53 53 ALA CB C 17.795 0.027 1 480 53 53 ALA N N 121.977 0.043 1 481 54 54 LYS H H 7.963 0.008 1 482 54 54 LYS HA H 4.075 0.006 1 483 54 54 LYS HB2 H 1.924 0.000 2 484 54 54 LYS HB3 H 2.109 0.002 2 485 54 54 LYS HD2 H 1.626 0.000 2 486 54 54 LYS HD3 H 1.694 0.000 2 487 54 54 LYS CA C 59.428 0.017 1 488 54 54 LYS CB C 33.451 0.043 1 489 54 54 LYS CG C 25.716 0.000 1 490 54 54 LYS CD C 29.584 0.076 1 491 54 54 LYS N N 117.600 0.019 1 492 55 55 PHE H H 8.967 0.004 1 493 55 55 PHE HA H 3.917 0.006 1 494 55 55 PHE HB2 H 2.855 0.003 2 495 55 55 PHE HB3 H 3.119 0.009 2 496 55 55 PHE HD1 H 6.213 0.001 3 497 55 55 PHE HD2 H 6.213 0.001 3 498 55 55 PHE CA C 60.008 0.019 1 499 55 55 PHE CB C 39.665 0.050 1 500 55 55 PHE CD1 C 131.281 0.000 3 501 55 55 PHE CD2 C 131.281 0.000 3 502 55 55 PHE N N 123.083 0.017 1 503 56 56 GLU H H 8.514 0.004 1 504 56 56 GLU HA H 3.705 0.007 1 505 56 56 GLU HB2 H 2.102 0.008 1 506 56 56 GLU HB3 H 2.021 0.004 1 507 56 56 GLU HG2 H 2.495 0.004 2 508 56 56 GLU HG3 H 2.495 0.004 2 509 56 56 GLU CA C 58.898 0.014 1 510 56 56 GLU CB C 27.915 0.038 1 511 56 56 GLU CG C 34.500 0.000 1 512 56 56 GLU N N 118.603 0.037 1 513 57 57 THR H H 7.997 0.005 1 514 57 57 THR HA H 3.803 0.005 1 515 57 57 THR HB H 4.196 0.012 1 516 57 57 THR HG2 H 1.182 0.009 1 517 57 57 THR CA C 66.912 0.025 1 518 57 57 THR CB C 68.800 0.027 1 519 57 57 THR CG2 C 21.678 0.090 1 520 57 57 THR N N 117.055 0.043 1 521 58 58 PHE H H 7.898 0.006 1 522 58 58 PHE HA H 4.310 0.009 1 523 58 58 PHE HB2 H 3.181 0.007 2 524 58 58 PHE HB3 H 3.319 0.008 2 525 58 58 PHE HD1 H 7.192 0.005 3 526 58 58 PHE HD2 H 7.192 0.005 3 527 58 58 PHE CA C 60.800 0.022 1 528 58 58 PHE CB C 38.994 0.033 1 529 58 58 PHE N N 123.608 0.026 1 530 59 59 LYS H H 8.337 0.005 1 531 59 59 LYS HA H 3.411 0.008 1 532 59 59 LYS HB2 H 1.386 0.000 2 533 59 59 LYS HB3 H 1.478 0.000 2 534 59 59 LYS HG2 H 0.882 0.001 2 535 59 59 LYS HG3 H 0.915 0.000 2 536 59 59 LYS HD2 H 1.249 0.010 2 537 59 59 LYS HD3 H 1.310 0.021 2 538 59 59 LYS HE2 H 2.187 0.001 2 539 59 59 LYS HE3 H 2.500 0.002 2 540 59 59 LYS CA C 59.959 0.019 1 541 59 59 LYS CB C 31.609 0.000 1 542 59 59 LYS CG C 24.694 0.026 1 543 59 59 LYS CD C 29.231 0.048 1 544 59 59 LYS CE C 41.180 0.000 1 545 59 59 LYS N N 119.410 0.035 1 546 60 60 LYS H H 7.612 0.005 1 547 60 60 LYS HA H 3.837 0.004 1 548 60 60 LYS HB2 H 1.345 0.000 2 549 60 60 LYS HB3 H 1.484 0.000 2 550 60 60 LYS HG2 H 1.526 0.001 2 551 60 60 LYS HG3 H 1.526 0.001 2 552 60 60 LYS HD2 H 1.314 0.000 2 553 60 60 LYS HD3 H 1.314 0.000 2 554 60 60 LYS CA C 59.698 0.019 1 555 60 60 LYS CB C 32.297 0.098 1 556 60 60 LYS CG C 25.106 0.021 1 557 60 60 LYS CD C 29.314 0.113 1 558 60 60 LYS CE C 41.983 0.000 1 559 60 60 LYS N N 119.497 0.029 1 560 61 61 GLU H H 8.071 0.008 1 561 61 61 GLU HA H 3.998 0.009 1 562 61 61 GLU HB2 H 2.104 0.010 1 563 61 61 GLU HB3 H 1.874 0.011 1 564 61 61 GLU HG2 H 2.527 0.000 1 565 61 61 GLU HG3 H 2.527 0.000 1 566 61 61 GLU CA C 58.700 0.000 1 567 61 61 GLU CB C 28.053 0.034 1 568 61 61 GLU CG C 33.645 0.047 1 569 61 61 GLU N N 120.540 0.028 1 570 62 62 MET H H 8.133 0.004 1 571 62 62 MET HA H 4.097 0.002 1 572 62 62 MET HB2 H 1.745 0.003 2 573 62 62 MET HB3 H 2.058 0.007 2 574 62 62 MET HE H 1.962 0.000 1 575 62 62 MET CA C 57.200 0.000 1 576 62 62 MET CB C 31.803 0.035 1 577 62 62 MET CG C 32.461 0.049 1 578 62 62 MET CE C 16.856 0.000 1 579 62 62 MET N N 121.290 0.018 1 580 63 63 LYS H H 7.842 0.004 1 581 63 63 LYS HA H 3.945 0.004 1 582 63 63 LYS HB2 H 1.783 0.000 2 583 63 63 LYS HB3 H 1.783 0.000 2 584 63 63 LYS HE2 H 2.826 0.017 2 585 63 63 LYS HE3 H 2.826 0.017 2 586 63 63 LYS CA C 59.000 0.000 1 587 63 63 LYS CB C 32.010 0.091 1 588 63 63 LYS CG C 24.955 0.043 1 589 63 63 LYS CD C 29.007 0.097 1 590 63 63 LYS CE C 41.990 0.024 1 591 63 63 LYS N N 120.378 0.005 1 592 64 64 ALA H H 7.664 0.003 1 593 64 64 ALA HA H 4.140 0.002 1 594 64 64 ALA HB H 1.400 0.013 1 595 64 64 ALA CA C 54.860 0.000 1 596 64 64 ALA CB C 17.803 0.152 1 597 64 64 ALA N N 122.025 0.001 1 598 65 65 LYS H H 7.982 0.006 1 599 65 65 LYS HA H 3.999 0.000 1 600 65 65 LYS HB2 H 1.887 0.005 2 601 65 65 LYS HB3 H 1.887 0.005 2 602 65 65 LYS CA C 58.722 0.092 1 603 65 65 LYS CB C 31.998 0.091 1 604 65 65 LYS CG C 24.908 0.119 1 605 65 65 LYS N N 119.948 0.043 1 606 66 66 GLU H H 8.261 0.003 1 607 66 66 GLU HA H 4.034 0.010 1 608 66 66 GLU HB2 H 2.097 0.000 2 609 66 66 GLU HB3 H 2.097 0.000 2 610 66 66 GLU HG2 H 2.524 0.007 2 611 66 66 GLU HG3 H 2.524 0.007 2 612 66 66 GLU CA C 58.922 0.084 1 613 66 66 GLU CB C 27.846 0.003 1 614 66 66 GLU CG C 33.792 0.000 1 615 66 66 GLU N N 118.632 0.040 1 616 67 67 ALA HA H 4.181 0.000 1 617 67 67 ALA HB H 1.416 0.000 1 618 67 67 ALA CA C 54.887 0.056 1 619 67 67 ALA CB C 17.858 0.061 1 620 68 68 GLU H H 7.829 0.002 1 621 68 68 GLU HA H 3.911 0.000 1 622 68 68 GLU HG2 H 2.260 0.003 2 623 68 68 GLU HG3 H 2.260 0.003 2 624 68 68 GLU CA C 58.632 0.032 1 625 68 68 GLU CB C 28.262 0.146 1 626 68 68 GLU CG C 33.620 0.042 1 627 68 68 GLU N N 119.398 0.017 1 628 69 69 LEU H H 8.428 0.002 1 629 69 69 LEU HA H 4.038 0.005 1 630 69 69 LEU HB2 H 1.452 0.002 1 631 69 69 LEU HB3 H 1.762 0.011 1 632 69 69 LEU HD1 H 0.804 0.002 2 633 69 69 LEU HD2 H 0.804 0.002 2 634 69 69 LEU CA C 58.087 0.008 1 635 69 69 LEU CB C 41.580 0.034 1 636 69 69 LEU CG C 26.617 0.017 1 637 69 69 LEU CD1 C 23.170 0.000 2 638 69 69 LEU CD2 C 25.138 0.041 2 639 69 69 LEU N N 119.871 0.031 1 640 70 70 ALA H H 8.091 0.014 1 641 70 70 ALA HA H 4.160 0.006 1 642 70 70 ALA HB H 1.439 0.004 1 643 70 70 ALA CA C 54.831 0.020 1 644 70 70 ALA CB C 18.000 0.000 1 645 70 70 ALA N N 122.464 0.034 1 646 71 71 LYS H H 7.674 0.006 1 647 71 71 LYS HA H 4.087 0.000 1 648 71 71 LYS HB2 H 1.845 0.000 2 649 71 71 LYS HB3 H 1.845 0.000 2 650 71 71 LYS CA C 58.836 0.072 1 651 71 71 LYS CB C 31.610 0.043 1 652 71 71 LYS N N 119.708 0.008 1 653 72 72 ALA H H 7.902 0.003 1 654 72 72 ALA HA H 4.131 0.004 1 655 72 72 ALA HB H 1.434 0.004 1 656 72 72 ALA CA C 54.745 0.074 1 657 72 72 ALA CB C 17.735 0.001 1 658 72 72 ALA N N 122.287 0.017 1 659 73 73 HIS H H 8.458 0.011 1 660 73 73 HIS HA H 4.393 0.004 1 661 73 73 HIS HB2 H 3.277 0.004 2 662 73 73 HIS HB3 H 3.358 0.008 2 663 73 73 HIS CA C 58.011 0.016 1 664 73 73 HIS CB C 28.480 0.020 1 665 73 73 HIS N N 118.207 0.037 1 666 74 74 GLU H H 8.226 0.010 1 667 74 74 GLU HA H 3.906 0.000 1 668 74 74 GLU HB2 H 2.138 0.004 2 669 74 74 GLU HB3 H 2.138 0.004 2 670 74 74 GLU HG2 H 2.454 0.027 2 671 74 74 GLU HG3 H 2.454 0.027 2 672 74 74 GLU CA C 58.828 0.088 1 673 74 74 GLU CB C 27.939 0.072 1 674 74 74 GLU CG C 33.725 0.000 1 675 74 74 GLU N N 119.264 0.048 1 676 75 75 GLU H H 7.919 0.001 1 677 75 75 GLU HA H 4.083 0.004 1 678 75 75 GLU HB2 H 2.005 0.000 2 679 75 75 GLU HB3 H 2.083 0.000 2 680 75 75 GLU HG2 H 2.299 0.007 2 681 75 75 GLU HG3 H 2.299 0.007 2 682 75 75 GLU CA C 58.251 0.026 1 683 75 75 GLU CB C 28.219 0.085 1 684 75 75 GLU CG C 33.965 0.000 1 685 75 75 GLU N N 122.303 0.005 1 686 76 76 ALA H H 7.671 0.007 1 687 76 76 ALA HA H 3.997 0.010 1 688 76 76 ALA HB H 1.393 0.005 1 689 76 76 ALA CA C 54.697 0.018 1 690 76 76 ALA CB C 17.587 0.063 1 691 76 76 ALA N N 121.624 0.067 1 692 77 77 VAL H H 8.045 0.005 1 693 77 77 VAL HA H 3.804 0.006 1 694 77 77 VAL HB H 1.865 0.003 1 695 77 77 VAL HG1 H 0.715 0.011 2 696 77 77 VAL HG2 H 0.839 0.007 2 697 77 77 VAL CA C 64.432 0.065 1 698 77 77 VAL CB C 32.372 0.423 1 699 77 77 VAL CG1 C 20.154 0.000 2 700 77 77 VAL CG2 C 21.055 0.124 2 701 77 77 VAL N N 119.173 0.000 1 702 78 78 ALA H H 8.138 0.000 1 703 78 78 ALA HA H 4.044 0.000 1 704 78 78 ALA HB H 1.418 0.000 1 705 78 78 ALA CA C 54.153 0.098 1 706 78 78 ALA CB C 18.323 0.059 1 707 78 78 ALA N N 126.902 0.000 1 708 79 79 LYS H H 7.198 0.011 1 709 79 79 LYS HA H 4.313 0.009 1 710 79 79 LYS HB2 H 1.663 0.009 2 711 79 79 LYS HB3 H 2.009 0.000 2 712 79 79 LYS HG2 H 1.452 0.000 2 713 79 79 LYS HG3 H 1.452 0.000 2 714 79 79 LYS CA C 55.600 0.000 1 715 79 79 LYS CB C 32.718 0.097 1 716 79 79 LYS CG C 24.713 0.021 1 717 79 79 LYS CD C 28.927 0.066 1 718 79 79 LYS CE C 42.093 0.007 1 719 79 79 LYS N N 114.908 0.049 1 720 80 80 MET H H 7.541 0.008 1 721 80 80 MET HA H 4.418 0.011 1 722 80 80 MET HB2 H 2.045 0.016 2 723 80 80 MET HB3 H 2.764 0.011 2 724 80 80 MET HG2 H 2.482 0.013 2 725 80 80 MET HE H 1.831 0.000 1 726 80 80 MET CA C 56.500 0.000 1 727 80 80 MET CB C 33.887 0.083 1 728 80 80 MET CG C 33.782 0.018 1 729 80 80 MET CE C 17.959 0.000 1 730 80 80 MET N N 120.096 0.030 1 731 81 81 THR H H 9.290 0.015 1 732 81 81 THR HA H 4.346 0.019 1 733 81 81 THR HB H 4.469 0.005 1 734 81 81 THR HG2 H 1.118 0.004 1 735 81 81 THR CA C 61.327 0.018 1 736 81 81 THR CB C 68.579 0.105 1 737 81 81 THR CG2 C 21.575 0.110 1 738 81 81 THR N N 113.534 0.026 1 739 82 82 PRO HA H 4.052 0.008 1 740 82 82 PRO HB2 H 1.858 0.011 2 741 82 82 PRO HB3 H 2.314 0.003 2 742 82 82 PRO HG2 H 2.006 0.000 2 743 82 82 PRO HG3 H 2.137 0.005 2 744 82 82 PRO HD2 H 3.846 0.000 1 745 82 82 PRO HD3 H 3.678 0.017 1 746 82 82 PRO CA C 65.940 0.043 1 747 82 82 PRO CB C 31.828 0.062 1 748 82 82 PRO CG C 27.822 0.014 1 749 82 82 PRO CD C 49.960 0.001 1 750 83 83 GLU H H 8.662 0.004 1 751 83 83 GLU HA H 3.967 0.010 1 752 83 83 GLU HB2 H 1.835 0.003 2 753 83 83 GLU HB3 H 1.998 0.017 2 754 83 83 GLU HG2 H 2.317 0.005 2 755 83 83 GLU HG3 H 2.417 0.008 2 756 83 83 GLU CA C 59.600 0.000 1 757 83 83 GLU CB C 28.316 0.058 1 758 83 83 GLU CG C 35.428 0.017 1 759 83 83 GLU N N 116.084 0.037 1 760 84 84 ALA H H 7.695 0.004 1 761 84 84 ALA HA H 4.057 0.004 1 762 84 84 ALA HB H 1.477 0.007 1 763 84 84 ALA CA C 55.000 0.000 1 764 84 84 ALA CB C 18.595 0.069 1 765 84 84 ALA N N 124.175 0.025 1 766 85 85 LYS H H 8.529 0.009 1 767 85 85 LYS HA H 3.760 0.004 1 768 85 85 LYS HB2 H 1.737 0.017 2 769 85 85 LYS HB3 H 1.737 0.017 2 770 85 85 LYS HG2 H 1.235 0.000 2 771 85 85 LYS HG3 H 1.235 0.000 2 772 85 85 LYS HD2 H 1.574 0.000 2 773 85 85 LYS HD3 H 1.574 0.000 2 774 85 85 LYS HE2 H 2.998 0.000 2 775 85 85 LYS HE3 H 3.123 0.008 2 776 85 85 LYS CA C 60.277 0.019 1 777 85 85 LYS CB C 32.764 0.037 1 778 85 85 LYS CG C 25.858 0.013 1 779 85 85 LYS CD C 29.795 0.031 1 780 85 85 LYS CE C 42.825 0.025 1 781 85 85 LYS N N 118.796 0.035 1 782 86 86 LYS H H 7.835 0.007 1 783 86 86 LYS HA H 4.003 0.003 1 784 86 86 LYS HB2 H 1.793 0.008 2 785 86 86 LYS HB3 H 1.793 0.008 2 786 86 86 LYS HG2 H 1.432 0.002 2 787 86 86 LYS HG3 H 1.432 0.002 2 788 86 86 LYS CA C 59.200 0.000 1 789 86 86 LYS CB C 32.356 0.105 1 790 86 86 LYS CG C 24.853 0.000 1 791 86 86 LYS N N 119.995 0.069 1 792 87 87 ALA H H 7.564 0.013 1 793 87 87 ALA HA H 4.089 0.007 1 794 87 87 ALA HB H 1.336 0.016 1 795 87 87 ALA CA C 54.663 0.037 1 796 87 87 ALA CB C 18.759 0.000 1 797 87 87 ALA N N 121.918 0.022 1 798 88 88 ASP H H 8.819 0.006 1 799 88 88 ASP HA H 4.187 0.009 1 800 88 88 ASP HB2 H 2.620 0.005 2 801 88 88 ASP HB3 H 2.620 0.005 2 802 88 88 ASP CA C 57.581 0.019 1 803 88 88 ASP CB C 41.453 0.000 1 804 88 88 ASP N N 116.921 0.053 1 805 89 89 ALA H H 7.993 0.004 1 806 89 89 ALA HA H 4.066 0.011 1 807 89 89 ALA HB H 1.475 0.005 1 808 89 89 ALA CA C 55.187 0.014 1 809 89 89 ALA CB C 17.760 0.067 1 810 89 89 ALA N N 122.006 0.010 1 811 90 90 GLU H H 7.748 0.004 1 812 90 90 GLU HA H 4.009 0.000 1 813 90 90 GLU HB2 H 2.021 0.000 2 814 90 90 GLU HB3 H 2.258 0.000 2 815 90 90 GLU HG2 H 2.535 0.000 2 816 90 90 GLU HG3 H 2.535 0.000 2 817 90 90 GLU CA C 58.693 0.020 1 818 90 90 GLU CB C 28.499 0.000 1 819 90 90 GLU N N 118.271 0.023 1 820 91 91 LEU H H 8.433 0.013 1 821 91 91 LEU HA H 3.963 0.002 1 822 91 91 LEU HB2 H 1.915 0.000 2 823 91 91 LEU HB3 H 1.915 0.000 2 824 91 91 LEU HD1 H 0.846 0.000 2 825 91 91 LEU CA C 58.115 0.077 1 826 91 91 LEU CB C 41.618 0.000 1 827 91 91 LEU N N 120.597 0.011 1 828 92 92 SER H H 8.553 0.005 1 829 92 92 SER HA H 4.029 0.004 1 830 92 92 SER HB2 H 3.750 0.004 2 831 92 92 SER HB3 H 3.880 0.002 2 832 92 92 SER CA C 61.657 0.005 1 833 92 92 SER CB C 62.726 0.036 1 834 92 92 SER N N 115.986 0.066 1 835 93 93 LYS H H 7.466 0.004 1 836 93 93 LYS HA H 3.854 0.006 1 837 93 93 LYS HB2 H 1.833 0.007 2 838 93 93 LYS HB3 H 1.833 0.007 2 839 93 93 LYS HG2 H 1.409 0.000 2 840 93 93 LYS HG3 H 1.409 0.000 2 841 93 93 LYS CA C 59.000 0.000 1 842 93 93 LYS CB C 32.243 0.067 1 843 93 93 LYS CG C 25.052 0.045 1 844 93 93 LYS N N 120.638 0.024 1 845 94 94 ILE H H 7.157 0.003 1 846 94 94 ILE HA H 3.733 0.004 1 847 94 94 ILE HB H 1.841 0.011 1 848 94 94 ILE HG12 H 1.110 0.000 2 849 94 94 ILE HG13 H 1.594 0.012 2 850 94 94 ILE HG2 H 0.842 0.006 1 851 94 94 ILE HD1 H 0.717 0.005 1 852 94 94 ILE CA C 63.836 0.044 1 853 94 94 ILE CB C 38.142 0.000 1 854 94 94 ILE CG1 C 28.311 0.001 1 855 94 94 ILE CG2 C 18.927 0.023 1 856 94 94 ILE CD1 C 13.864 0.056 1 857 94 94 ILE N N 118.236 0.046 1 858 95 95 ALA H H 7.829 0.012 1 859 95 95 ALA HA H 3.812 0.009 1 860 95 95 ALA HB H 1.411 0.004 1 861 95 95 ALA CA C 55.322 0.033 1 862 95 95 ALA CB C 18.397 0.110 1 863 95 95 ALA N N 119.817 0.023 1 864 96 96 GLU H H 7.550 0.003 1 865 96 96 GLU HA H 4.269 0.009 1 866 96 96 GLU HB2 H 1.870 0.007 2 867 96 96 GLU HB3 H 2.184 0.018 2 868 96 96 GLU HG2 H 2.448 0.012 2 869 96 96 GLU HG3 H 2.448 0.012 2 870 96 96 GLU CA C 54.700 0.000 1 871 96 96 GLU CB C 28.568 0.084 1 872 96 96 GLU CG C 33.282 0.006 1 873 96 96 GLU N N 113.237 0.046 1 874 97 97 ASP H H 7.272 0.005 1 875 97 97 ASP HA H 4.432 0.005 1 876 97 97 ASP HB2 H 2.817 0.014 2 877 97 97 ASP HB3 H 3.109 0.010 2 878 97 97 ASP CA C 54.130 0.000 1 879 97 97 ASP CB C 39.731 0.016 1 880 97 97 ASP N N 120.540 0.021 1 881 98 98 ASP H H 8.542 0.007 1 882 98 98 ASP HA H 4.657 0.003 1 883 98 98 ASP HB2 H 2.795 0.010 2 884 98 98 ASP HB3 H 2.865 0.009 2 885 98 98 ASP CA C 54.640 0.000 1 886 98 98 ASP CB C 39.220 0.000 1 887 98 98 ASP N N 125.783 0.022 1 888 99 99 SER H H 8.799 0.005 1 889 99 99 SER HA H 4.401 0.012 1 890 99 99 SER HB2 H 3.799 0.008 2 891 99 99 SER HB3 H 3.910 0.004 2 892 99 99 SER CA C 59.404 0.039 1 893 99 99 SER CB C 64.033 0.075 1 894 99 99 SER N N 115.044 0.035 1 895 100 100 LEU H H 7.105 0.005 1 896 100 100 LEU HA H 4.652 0.006 1 897 100 100 LEU HB2 H 1.322 0.008 2 898 100 100 LEU HB3 H 1.675 0.008 2 899 100 100 LEU HG H 1.451 0.001 1 900 100 100 LEU HD1 H 0.627 0.005 2 901 100 100 LEU HD2 H 0.826 0.008 2 902 100 100 LEU CA C 52.837 0.003 1 903 100 100 LEU CB C 45.132 0.028 1 904 100 100 LEU CG C 26.827 0.027 1 905 100 100 LEU CD1 C 22.500 0.010 2 906 100 100 LEU CD2 C 26.794 0.054 2 907 100 100 LEU N N 121.409 0.030 1 908 101 101 ASN H H 8.632 0.003 1 909 101 101 ASN HA H 4.701 0.009 1 910 101 101 ASN HB2 H 2.544 0.002 2 911 101 101 ASN HB3 H 3.104 0.007 2 912 101 101 ASN CA C 51.205 0.014 1 913 101 101 ASN CB C 38.435 0.016 1 914 101 101 ASN N N 121.800 0.000 1 915 102 102 GLY H H 8.687 0.015 1 916 102 102 GLY HA2 H 3.660 0.007 2 917 102 102 GLY HA3 H 3.954 0.013 2 918 102 102 GLY CA C 48.004 0.016 1 919 102 102 GLY N N 105.125 0.029 1 920 103 103 ILE H H 7.677 0.004 1 921 103 103 ILE HA H 3.824 0.011 1 922 103 103 ILE HB H 1.858 0.014 1 923 103 103 ILE HG12 H 1.089 0.010 2 924 103 103 ILE HG13 H 1.455 0.011 2 925 103 103 ILE HG2 H 0.819 0.009 1 926 103 103 ILE HD1 H 0.759 0.005 1 927 103 103 ILE CA C 64.189 0.052 1 928 103 103 ILE CB C 38.158 0.000 1 929 103 103 ILE CG1 C 28.483 0.026 1 930 103 103 ILE CG2 C 17.241 0.048 1 931 103 103 ILE CD1 C 12.910 0.050 1 932 103 103 ILE N N 123.494 0.059 1 933 104 104 GLN H H 8.428 0.003 1 934 104 104 GLN HA H 4.018 0.010 1 935 104 104 GLN HB2 H 2.202 0.001 2 936 104 104 GLN HB3 H 2.276 0.018 2 937 104 104 GLN HG2 H 2.543 0.004 1 938 104 104 GLN HG3 H 2.543 0.004 1 939 104 104 GLN HE21 H 6.741 0.000 1 940 104 104 GLN HE22 H 7.438 0.000 1 941 104 104 GLN CA C 58.376 0.093 1 942 104 104 GLN CB C 28.031 0.000 1 943 104 104 GLN CG C 33.900 0.034 1 944 104 104 GLN N N 120.535 0.032 1 945 104 104 GLN NE2 N 111.319 0.013 1 946 105 105 LYS H H 8.563 0.006 1 947 105 105 LYS HA H 3.615 0.011 1 948 105 105 LYS HB2 H 1.569 0.008 2 949 105 105 LYS HB3 H 1.783 0.004 2 950 105 105 LYS HG2 H 1.221 0.000 2 951 105 105 LYS HG3 H 1.550 0.003 2 952 105 105 LYS CA C 60.525 0.011 1 953 105 105 LYS CB C 33.527 0.042 1 954 105 105 LYS CG C 26.705 0.029 1 955 105 105 LYS CE C 42.617 0.058 1 956 105 105 LYS N N 118.211 0.023 1 957 106 106 ALA HA H 3.940 0.000 1 958 106 106 ALA HB H 1.316 0.000 1 959 106 106 ALA CA C 51.537 0.041 1 960 106 106 ALA CB C 19.300 0.000 1 961 107 107 GLN H H 8.666 0.000 1 962 107 107 GLN HA H 4.556 0.020 1 963 107 107 GLN CA C 55.000 0.000 1 964 107 107 GLN CB C 28.769 0.181 1 965 107 107 GLN N N 117.717 0.000 1 966 108 108 LYS H H 8.065 0.016 1 967 108 108 LYS HA H 3.994 0.010 1 968 108 108 LYS HB2 H 1.875 0.000 2 969 108 108 LYS HB3 H 1.875 0.000 2 970 108 108 LYS CA C 59.519 0.062 1 971 108 108 LYS CB C 32.635 0.000 1 972 108 108 LYS N N 120.998 0.003 1 973 109 109 ILE H H 8.560 0.006 1 974 109 109 ILE HA H 3.493 0.006 1 975 109 109 ILE HB H 1.832 0.007 1 976 109 109 ILE HG12 H 0.950 0.004 1 977 109 109 ILE HG13 H 0.950 0.004 1 978 109 109 ILE HG2 H 0.775 0.015 1 979 109 109 ILE HD1 H 0.887 0.004 1 980 109 109 ILE CA C 65.669 0.047 1 981 109 109 ILE CB C 38.153 0.010 1 982 109 109 ILE CG1 C 30.465 0.006 1 983 109 109 ILE CG2 C 16.817 0.059 1 984 109 109 ILE CD1 C 13.298 0.000 1 985 109 109 ILE N N 120.913 0.019 1 986 110 110 GLN H H 8.130 0.003 1 987 110 110 GLN HA H 3.993 0.002 1 988 110 110 GLN HB2 H 2.099 0.007 2 989 110 110 GLN HB3 H 2.099 0.007 2 990 110 110 GLN HG2 H 2.407 0.000 2 991 110 110 GLN HG3 H 2.407 0.000 2 992 110 110 GLN CA C 58.900 0.000 1 993 110 110 GLN CB C 28.128 0.065 1 994 110 110 GLN CG C 34.067 0.033 1 995 110 110 GLN N N 118.820 0.054 1 996 111 111 ALA H H 7.655 0.010 1 997 111 111 ALA HA H 4.031 0.004 1 998 111 111 ALA HB H 1.448 0.003 1 999 111 111 ALA CA C 54.800 0.000 1 1000 111 111 ALA CB C 17.970 0.038 1 1001 111 111 ALA N N 120.358 0.025 1 1002 112 112 ILE H H 7.486 0.005 1 1003 112 112 ILE HA H 3.730 0.007 1 1004 112 112 ILE HB H 1.804 0.015 1 1005 112 112 ILE HG12 H 1.107 0.009 2 1006 112 112 ILE HG13 H 1.541 0.004 2 1007 112 112 ILE HG2 H 0.666 0.002 1 1008 112 112 ILE HD1 H 0.680 0.009 1 1009 112 112 ILE CA C 63.853 0.045 1 1010 112 112 ILE CB C 38.161 0.000 1 1011 112 112 ILE CG1 C 28.679 0.036 1 1012 112 112 ILE CG2 C 16.638 0.050 1 1013 112 112 ILE CD1 C 13.455 1.058 1 1014 112 112 ILE N N 117.936 0.034 1 1015 113 113 TYR H H 8.601 0.008 1 1016 113 113 TYR HA H 3.887 0.004 1 1017 113 113 TYR HB2 H 2.972 0.005 2 1018 113 113 TYR HB3 H 2.972 0.005 2 1019 113 113 TYR HD1 H 6.919 0.002 3 1020 113 113 TYR HD2 H 6.919 0.002 3 1021 113 113 TYR HE1 H 6.671 0.001 3 1022 113 113 TYR HE2 H 6.671 0.001 3 1023 113 113 TYR CA C 62.354 0.044 1 1024 113 113 TYR CB C 38.513 0.019 1 1025 113 113 TYR CD1 C 133.886 0.000 3 1026 113 113 TYR CD2 C 133.886 0.000 3 1027 113 113 TYR CE1 C 118.322 0.000 3 1028 113 113 TYR CE2 C 118.322 0.000 3 1029 113 113 TYR N N 121.429 0.051 1 1030 114 114 LYS H H 7.882 0.006 1 1031 114 114 LYS HA H 4.048 0.009 1 1032 114 114 LYS HB2 H 1.903 0.001 2 1033 114 114 LYS HB3 H 1.903 0.001 2 1034 114 114 LYS HG2 H 1.506 0.000 2 1035 114 114 LYS HG3 H 1.506 0.000 2 1036 114 114 LYS CA C 58.800 0.000 1 1037 114 114 LYS CB C 32.601 0.048 1 1038 114 114 LYS CG C 25.041 0.000 1 1039 114 114 LYS CE C 41.798 0.000 1 1040 114 114 LYS N N 115.456 0.036 1 1041 115 115 THR H H 7.450 0.004 1 1042 115 115 THR HA H 4.338 0.006 1 1043 115 115 THR HB H 4.368 0.011 1 1044 115 115 THR HG2 H 1.218 0.004 1 1045 115 115 THR CA C 61.624 0.012 1 1046 115 115 THR CB C 70.127 0.024 1 1047 115 115 THR CG2 C 21.576 0.046 1 1048 115 115 THR N N 106.935 0.017 1 1049 116 116 LEU H H 7.238 0.012 1 1050 116 116 LEU HA H 4.498 0.007 1 1051 116 116 LEU HB2 H 0.990 0.010 2 1052 116 116 LEU HB3 H 1.554 0.007 2 1053 116 116 LEU HG H 0.474 0.004 1 1054 116 116 LEU HD1 H 0.491 0.006 2 1055 116 116 LEU HD2 H 0.659 0.010 2 1056 116 116 LEU CA C 52.733 0.040 1 1057 116 116 LEU CB C 41.762 0.012 1 1058 116 116 LEU CG C 26.202 0.029 1 1059 116 116 LEU CD1 C 22.234 0.044 2 1060 116 116 LEU CD2 C 22.234 0.044 2 1061 116 116 LEU N N 123.049 0.067 1 1062 117 117 PRO HA H 4.482 0.006 1 1063 117 117 PRO HB2 H 2.438 0.000 1 1064 117 117 PRO HB3 H 1.831 0.000 1 1065 117 117 PRO HG2 H 1.991 0.000 1 1066 117 117 PRO HD2 H 3.282 0.010 1 1067 117 117 PRO HD3 H 3.970 0.006 1 1068 117 117 PRO CA C 62.190 0.020 1 1069 117 117 PRO CB C 32.454 0.066 1 1070 117 117 PRO CG C 27.569 0.025 1 1071 117 117 PRO CD C 50.506 0.013 1 1072 118 118 GLN H H 8.997 0.010 1 1073 118 118 GLN HA H 3.599 0.008 1 1074 118 118 GLN HB2 H 1.948 0.012 2 1075 118 118 GLN HB3 H 2.192 0.006 2 1076 118 118 GLN HG2 H 2.265 0.009 2 1077 118 118 GLN HG3 H 2.350 0.006 2 1078 118 118 GLN HE21 H 6.933 0.004 2 1079 118 118 GLN HE22 H 7.684 0.003 2 1080 118 118 GLN CA C 58.914 0.086 1 1081 118 118 GLN CB C 28.200 0.086 1 1082 118 118 GLN CG C 33.227 0.032 1 1083 118 118 GLN N N 124.699 0.020 1 1084 118 118 GLN NE2 N 115.783 0.066 1 1085 119 119 SER H H 8.756 0.006 1 1086 119 119 SER HA H 3.870 0.014 1 1087 119 119 SER HB2 H 4.055 0.007 2 1088 119 119 SER HB3 H 4.055 0.007 2 1089 119 119 SER CA C 61.300 0.000 1 1090 119 119 SER CB C 61.791 0.000 1 1091 119 119 SER N N 112.132 0.040 1 1092 120 120 VAL H H 6.866 0.008 1 1093 120 120 VAL HA H 3.823 0.007 1 1094 120 120 VAL HB H 1.971 0.008 1 1095 120 120 VAL HG1 H 0.752 0.017 1 1096 120 120 VAL HG2 H 0.876 0.010 1 1097 120 120 VAL CA C 65.403 0.073 1 1098 120 120 VAL CB C 31.735 0.060 1 1099 120 120 VAL CG1 C 21.823 0.055 1 1100 120 120 VAL CG2 C 22.988 0.073 1 1101 120 120 VAL N N 123.339 0.039 1 1102 121 121 LYS H H 7.805 0.005 1 1103 121 121 LYS HA H 3.655 0.008 1 1104 121 121 LYS HB2 H 1.790 0.004 2 1105 121 121 LYS HB3 H 1.790 0.004 2 1106 121 121 LYS HG2 H 1.530 0.000 2 1107 121 121 LYS HG3 H 1.530 0.000 2 1108 121 121 LYS HD2 H 1.264 0.013 2 1109 121 121 LYS HD3 H 1.264 0.013 2 1110 121 121 LYS CA C 61.064 0.040 1 1111 121 121 LYS CB C 31.951 0.165 1 1112 121 121 LYS CG C 26.568 0.002 1 1113 121 121 LYS CD C 29.668 0.000 1 1114 121 121 LYS N N 120.053 0.066 1 1115 122 122 ASP H H 8.520 0.004 1 1116 122 122 ASP HA H 4.295 0.006 1 1117 122 122 ASP HB2 H 2.643 0.006 2 1118 122 122 ASP HB3 H 2.771 0.008 2 1119 122 122 ASP CA C 56.694 0.000 1 1120 122 122 ASP CB C 39.047 0.000 1 1121 122 122 ASP N N 117.269 0.017 1 1122 123 123 GLU H H 7.499 0.004 1 1123 123 123 GLU HA H 3.988 0.012 1 1124 123 123 GLU HB2 H 2.223 0.000 1 1125 123 123 GLU HB3 H 2.078 0.015 1 1126 123 123 GLU HG2 H 2.212 0.008 2 1127 123 123 GLU HG3 H 2.629 0.010 2 1128 123 123 GLU CA C 59.663 0.064 1 1129 123 123 GLU CB C 30.790 0.063 1 1130 123 123 GLU CG C 36.254 0.012 1 1131 123 123 GLU N N 119.790 0.026 1 1132 124 124 LEU H H 8.020 0.008 1 1133 124 124 LEU HA H 3.993 0.004 1 1134 124 124 LEU HB2 H 1.509 0.008 1 1135 124 124 LEU HB3 H 1.867 0.005 1 1136 124 124 LEU HG H 0.719 0.011 1 1137 124 124 LEU HD1 H 0.808 0.011 2 1138 124 124 LEU HD2 H 0.808 0.011 2 1139 124 124 LEU CA C 57.210 0.017 1 1140 124 124 LEU CB C 41.597 0.025 1 1141 124 124 LEU CG C 26.036 0.087 1 1142 124 124 LEU CD1 C 22.545 0.068 2 1143 124 124 LEU CD2 C 22.545 0.068 2 1144 124 124 LEU N N 118.211 0.063 1 1145 125 125 GLU H H 8.060 0.004 1 1146 125 125 GLU HA H 4.018 0.005 1 1147 125 125 GLU HB2 H 2.067 0.003 2 1148 125 125 GLU HB3 H 2.067 0.003 2 1149 125 125 GLU HG2 H 2.429 0.014 2 1150 125 125 GLU HG3 H 2.429 0.014 2 1151 125 125 GLU CA C 57.727 0.000 1 1152 125 125 GLU CB C 28.412 0.034 1 1153 125 125 GLU CG C 33.753 0.065 1 1154 125 125 GLU N N 117.899 0.023 1 1155 126 126 LYS H H 7.657 0.004 1 1156 126 126 LYS HA H 4.101 0.011 1 1157 126 126 LYS HB2 H 1.814 0.003 2 1158 126 126 LYS HB3 H 1.814 0.003 2 1159 126 126 LYS HG2 H 1.473 0.000 2 1160 126 126 LYS HG3 H 1.473 0.000 2 1161 126 126 LYS CA C 57.453 0.000 1 1162 126 126 LYS CB C 32.551 0.028 1 1163 126 126 LYS CG C 24.870 0.147 1 1164 126 126 LYS CD C 28.937 0.000 1 1165 126 126 LYS CE C 41.924 0.000 1 1166 126 126 LYS N N 118.123 0.032 1 1167 127 127 GLY H H 7.880 0.006 1 1168 127 127 GLY HA2 H 3.629 0.012 2 1169 127 127 GLY HA3 H 3.970 0.009 2 1170 127 127 GLY CA C 45.447 0.027 1 1171 127 127 GLY N N 106.728 0.032 1 1172 128 128 ILE H H 7.816 0.007 1 1173 128 128 ILE HA H 4.106 0.004 1 1174 128 128 ILE HB H 1.799 0.009 1 1175 128 128 ILE HG12 H 1.019 0.006 2 1176 128 128 ILE HG13 H 1.334 0.007 2 1177 128 128 ILE HG2 H 0.734 0.013 1 1178 128 128 ILE HD1 H 0.686 0.006 1 1179 128 128 ILE CA C 61.075 0.032 1 1180 128 128 ILE CB C 38.968 0.008 1 1181 128 128 ILE CG1 C 27.103 0.000 1 1182 128 128 ILE CG2 C 17.606 0.023 1 1183 128 128 ILE CD1 C 13.249 0.050 1 1184 128 128 ILE N N 117.946 0.051 1 1185 129 129 GLY H H 7.950 0.005 1 1186 129 129 GLY HA2 H 3.968 0.011 2 1187 129 129 GLY HA3 H 3.968 0.011 2 1188 129 129 GLY CA C 44.442 0.041 1 1189 129 129 GLY N N 111.473 0.052 1 1190 130 130 PRO HA H 4.283 0.004 1 1191 130 130 PRO HB2 H 1.830 0.007 2 1192 130 130 PRO HB3 H 2.136 0.001 2 1193 130 130 PRO HD3 H 3.473 0.006 2 1194 130 130 PRO CA C 62.850 0.122 1 1195 130 130 PRO CB C 31.610 0.055 1 1196 130 130 PRO CG C 27.087 0.064 1 1197 130 130 PRO CD C 49.700 0.020 1 1198 131 131 ALA H H 8.198 0.008 1 1199 131 131 ALA HA H 4.163 0.002 1 1200 131 131 ALA HB H 1.203 0.009 1 1201 131 131 ALA CA C 52.313 0.026 1 1202 131 131 ALA CB C 19.000 0.000 1 1203 131 131 ALA N N 123.923 0.052 1 1204 132 132 VAL H H 7.825 0.007 1 1205 132 132 VAL HA H 4.269 0.004 1 1206 132 132 VAL HB H 1.911 0.011 1 1207 132 132 VAL HG1 H 0.759 0.000 2 1208 132 132 VAL HG2 H 0.804 0.003 2 1209 132 132 VAL CA C 59.423 0.019 1 1210 132 132 VAL CB C 32.560 0.037 1 1211 132 132 VAL CG1 C 20.146 0.005 2 1212 132 132 VAL CG2 C 21.040 0.085 2 1213 132 132 VAL N N 119.517 0.108 1 1214 133 133 PRO HA H 4.275 0.008 1 1215 133 133 PRO HB2 H 1.832 0.006 2 1216 133 133 PRO HB3 H 2.141 0.003 2 1217 133 133 PRO HG2 H 1.817 0.004 2 1218 133 133 PRO HG3 H 1.915 0.006 2 1219 133 133 PRO HD2 H 3.503 0.002 2 1220 133 133 PRO HD3 H 3.712 0.003 2 1221 133 133 PRO CA C 63.262 0.036 1 1222 133 133 PRO CB C 31.829 0.082 1 1223 133 133 PRO CG C 27.243 0.045 1 1224 133 133 PRO CD C 50.823 0.014 1 1225 134 134 GLN H H 8.017 0.003 1 1226 134 134 GLN HA H 4.121 0.000 1 1227 134 134 GLN HB2 H 1.813 0.002 2 1228 134 134 GLN HB3 H 2.023 0.001 2 1229 134 134 GLN HG2 H 2.236 0.000 2 1230 134 134 GLN HG3 H 2.236 0.000 2 1231 134 134 GLN HE21 H 6.729 0.009 2 1232 134 134 GLN HE22 H 7.459 0.010 2 1233 134 134 GLN CA C 56.384 0.022 1 1234 134 134 GLN CB C 30.352 0.065 1 1235 134 134 GLN CG C 34.088 0.038 1 1236 134 134 GLN N N 123.994 0.032 1 1237 134 134 GLN NE2 N 112.388 0.074 1 stop_ save_