data_26986 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical shift assignments of yeast thioredoxin Saccharomyces cerevisiae in the oxidized state by solution NMR spectroscopy. ; _BMRB_accession_number 26986 _BMRB_flat_file_name bmr26986.str _Entry_type original _Submission_date 2016-12-29 _Accession_date 2016-12-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; 1H, 13C and 15N Chemical shift assignments of yeast thioredoxin 1 (Saccharomyces cerevisiae) in the oxidized state by solution NMR spectroscopy. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Iqbal Anwar . . 2 Valente 'Ana Paula' Paula . 3 Almeida Fabio C.L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 584 "13C chemical shifts" 446 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-07 update BMRB 'update entry citation' 2017-08-18 original author 'original release' stop_ _Original_release_date 2016-12-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N chemical shift assignments of Saccharomyces cerevisiae type 1 thioredoxin in the oxidized state by solution NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28808882 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Iqbal Anwar . . 2 Almeida Fabio C.L. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 221 _Page_last 224 _Year 2017 _Details . loop_ _Keyword 'NMR spectroscopy' 'Oxidized Thioredoxin 1' 'Oxido reductase' 'yeast thiordoxin 1' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name yTrx1 _Enzyme_commission_number 'not available' loop_ _Mol_system_component_name _Mol_label yTrx1 $oxidized_yeast_thioredoxin_1 stop_ _System_molecular_weight 11234.98 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'monomeric yTrx1 soluble in phosphate buffer' save_ ######################## # Monomeric polymers # ######################## save_oxidized_yeast_thioredoxin_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common oxidized_yeast_thioredoxin_1 _Molecular_mass 11234.98 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Interaction with various targets in biological systems' 'disulfide reductase activity' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MVTQFKTASEFDSAIAQDKL VVVDFYATWCGPCKMIAPMI EKFSEQYPQADFYKLDVDEL GDVAQKNEVSAMPTLLLFKN GKEVAKVVGANPAAIKQAIA ANA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 THR 4 GLN 5 PHE 6 LYS 7 THR 8 ALA 9 SER 10 GLU 11 PHE 12 ASP 13 SER 14 ALA 15 ILE 16 ALA 17 GLN 18 ASP 19 LYS 20 LEU 21 VAL 22 VAL 23 VAL 24 ASP 25 PHE 26 TYR 27 ALA 28 THR 29 TRP 30 CYS 31 GLY 32 PRO 33 CYS 34 LYS 35 MET 36 ILE 37 ALA 38 PRO 39 MET 40 ILE 41 GLU 42 LYS 43 PHE 44 SER 45 GLU 46 GLN 47 TYR 48 PRO 49 GLN 50 ALA 51 ASP 52 PHE 53 TYR 54 LYS 55 LEU 56 ASP 57 VAL 58 ASP 59 GLU 60 LEU 61 GLY 62 ASP 63 VAL 64 ALA 65 GLN 66 LYS 67 ASN 68 GLU 69 VAL 70 SER 71 ALA 72 MET 73 PRO 74 THR 75 LEU 76 LEU 77 LEU 78 PHE 79 LYS 80 ASN 81 GLY 82 LYS 83 GLU 84 VAL 85 ALA 86 LYS 87 VAL 88 VAL 89 GLY 90 ALA 91 ASN 92 PRO 93 ALA 94 ALA 95 ILE 96 LYS 97 GLN 98 ALA 99 ILE 100 ALA 101 ALA 102 ASN 103 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $oxidized_yeast_thioredoxin_1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae TRX1 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 $oxidized_yeast_thioredoxin_1 'recombinant technology' . Escherichia coli 'BL21 DE3' 'pET 3a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '200uM of yTrx1, 20mM Sodium Phophate Buffer, pH 7.0, 288 K.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $oxidized_yeast_thioredoxin_1 0.2 mM '[U-100% 13C; U-100% 15N]' 'Sodium Phophate Buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN ; The CCPN data model for NMR spectroscopy: development of a software pipeline. Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED. Proteins. 2005 Jun 1;59(4):687-96 ; http://www.ccpn.ac.uk/v2-software/software/analysis stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details ; The CCPN data model for NMR spectroscopy: development of a software pipeline. Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED. Proteins. 2005 Jun 1;59(4):687-96 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'TCI 15N/13C/1H triple resonance cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'TXI 15N/13C/1H triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.041 0.002 M pH 7.0 0.1 pH pressure 1 . atm temperature 288 0.1 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 . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' 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 yTrx1 _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 MET HA H 4.178 0.007 1 2 1 1 MET HB2 H 2.074 0.036 1 3 1 1 MET HE H 1.882 . 1 4 1 1 MET C C 171.199 . 1 5 1 1 MET CA C 54.556 0.284 1 6 1 1 MET CB C 32.729 0.051 1 7 1 1 MET CE C 18.534 . 1 8 2 2 VAL H H 8.751 0.004 1 9 2 2 VAL HA H 4.257 0.013 1 10 2 2 VAL HB H 1.911 0.018 1 11 2 2 VAL HG1 H 0.753 0.01 2 12 2 2 VAL HG2 H 0.823 0.187 2 13 2 2 VAL C C 175.374 . 1 14 2 2 VAL CA C 61.295 0.218 1 15 2 2 VAL CB C 32.780 . 1 16 2 2 VAL CG1 C 20.576 . 1 17 2 2 VAL CG2 C 20.576 . 1 18 2 2 VAL N N 124.956 0.038 1 19 3 3 THR H H 7.977 0.006 1 20 3 3 THR HA H 4.260 0.021 1 21 3 3 THR HB H 3.717 0.013 1 22 3 3 THR HG2 H 1.180 0.004 1 23 3 3 THR C C 173.177 . 1 24 3 3 THR CA C 62.690 0.071 1 25 3 3 THR CB C 69.517 0.113 1 26 3 3 THR CG2 C 21.192 . 1 27 3 3 THR N N 125.617 0.058 1 28 4 4 GLN H H 9.164 0.002 1 29 4 4 GLN HA H 4.978 0.044 1 30 4 4 GLN HB2 H 1.837 0.016 1 31 4 4 GLN HB3 H 1.837 0.016 1 32 4 4 GLN HG2 H 2.270 . 1 33 4 4 GLN HG3 H 2.413 . 1 34 4 4 GLN HE21 H 7.822 . 1 35 4 4 GLN HE22 H 7.484 . 1 36 4 4 GLN C C 176.856 . 1 37 4 4 GLN CA C 54.693 0.042 1 38 4 4 GLN CB C 29.338 0.086 1 39 4 4 GLN CG C 33.121 . 1 40 4 4 GLN N N 127.667 0.048 1 41 4 4 GLN NE2 N 113.930 0.002 1 42 5 5 PHE H H 8.669 0.003 1 43 5 5 PHE HA H 4.902 0.001 1 44 5 5 PHE HB2 H 3.149 0.015 2 45 5 5 PHE HB3 H 2.718 . 2 46 5 5 PHE HD1 H 6.986 . 1 47 5 5 PHE HD2 H 6.986 . 1 48 5 5 PHE HE1 H 7.171 . 1 49 5 5 PHE HE2 H 7.171 . 1 50 5 5 PHE HZ H 6.148 . 1 51 5 5 PHE C C 176.240 . 1 52 5 5 PHE CA C 58.959 0.131 1 53 5 5 PHE CB C 40.569 0.066 1 54 5 5 PHE CD1 C 128.078 . 1 55 5 5 PHE CD2 C 128.078 . 1 56 5 5 PHE CE1 C 129.533 . 1 57 5 5 PHE CE2 C 129.533 . 1 58 5 5 PHE N N 126.302 0.047 1 59 6 6 LYS H H 10.043 0.005 1 60 6 6 LYS HA H 4.748 0.002 1 61 6 6 LYS HB2 H 2.119 0.049 1 62 6 6 LYS HB3 H 2.119 0.049 1 63 6 6 LYS HG2 H 1.790 . 1 64 6 6 LYS HG3 H 1.790 . 1 65 6 6 LYS HD2 H 1.847 . 1 66 6 6 LYS HD3 H 1.847 . 1 67 6 6 LYS HE2 H 2.912 0.141 1 68 6 6 LYS HE3 H 2.912 0.141 1 69 6 6 LYS HZ H 6.795 . 1 70 6 6 LYS C C 177.122 . 1 71 6 6 LYS CA C 56.228 0.062 1 72 6 6 LYS CB C 34.001 0.061 1 73 6 6 LYS CG C 25.090 . 1 74 6 6 LYS CD C 28.199 . 1 75 6 6 LYS CE C 41.689 . 1 76 6 6 LYS N N 119.391 0.046 1 77 7 7 THR H H 7.649 0.004 1 78 7 7 THR HA H 4.760 0.029 1 79 7 7 THR HB H 4.638 0.019 1 80 7 7 THR HG2 H 1.251 0.003 1 81 7 7 THR C C 173.909 . 1 82 7 7 THR CA C 59.089 0.146 1 83 7 7 THR CB C 72.739 0.021 1 84 7 7 THR CG2 C 21.461 . 1 85 7 7 THR N N 107.108 0.015 1 86 8 8 ALA H H 9.240 0.004 1 87 8 8 ALA HA H 3.824 0.002 1 88 8 8 ALA HB H 1.453 0.002 1 89 8 8 ALA C C 179.363 . 1 90 8 8 ALA CA C 54.961 0.094 1 91 8 8 ALA CB C 18.119 0.089 1 92 8 8 ALA N N 123.963 0.066 1 93 9 9 SER H H 8.340 0.002 1 94 9 9 SER HA H 4.342 0.008 1 95 9 9 SER HB2 H 4.213 0.006 1 96 9 9 SER HB3 H 4.213 0.006 1 97 9 9 SER C C 177.157 . 1 98 9 9 SER CA C 61.400 0.14 1 99 9 9 SER CB C 65.570 0.048 1 100 9 9 SER N N 112.417 0.032 1 101 10 10 GLU H H 7.779 0.005 1 102 10 10 GLU HA H 4.027 0.004 1 103 10 10 GLU HB2 H 2.411 0.004 1 104 10 10 GLU HB3 H 2.144 . 2 105 10 10 GLU HG2 H 2.619 0.01 1 106 10 10 GLU HG3 H 2.619 0.01 1 107 10 10 GLU C C 178.905 . 1 108 10 10 GLU CA C 58.728 0.109 1 109 10 10 GLU CB C 30.814 0.347 1 110 10 10 GLU CG C 36.241 . 1 111 10 10 GLU N N 122.178 0.022 1 112 11 11 PHE H H 6.878 0.006 1 113 11 11 PHE HA H 5.074 . 1 114 11 11 PHE HB2 H 3.047 . 2 115 11 11 PHE HB3 H 2.974 . 2 116 11 11 PHE HD1 H 6.833 . 1 117 11 11 PHE HD2 H 6.833 . 1 118 11 11 PHE HE1 H 7.057 . 1 119 11 11 PHE HE2 H 7.057 . 1 120 11 11 PHE C C 177.290 . 1 121 11 11 PHE CA C 60.763 0.153 1 122 11 11 PHE CB C 37.698 0.086 1 123 11 11 PHE CD1 C 133.292 . 1 124 11 11 PHE CD2 C 133.292 . 1 125 11 11 PHE CE1 C 129.821 . 1 126 11 11 PHE CE2 C 129.821 . 1 127 11 11 PHE N N 120.786 0.043 1 128 12 12 ASP H H 7.934 0.005 1 129 12 12 ASP HA H 3.983 0.02 1 130 12 12 ASP HB2 H 2.551 0.005 1 131 12 12 ASP HB3 H 2.551 0.005 1 132 12 12 ASP C C 178.889 . 1 133 12 12 ASP CA C 57.380 0.106 1 134 12 12 ASP CB C 40.263 0.127 1 135 12 12 ASP N N 118.152 0.257 1 136 13 13 SER H H 7.786 0.004 1 137 13 13 SER HA H 4.173 0.026 1 138 13 13 SER HB2 H 3.852 0.005 1 139 13 13 SER HB3 H 3.852 0.005 1 140 13 13 SER C C 176.382 . 1 141 13 13 SER CA C 60.962 0.085 1 142 13 13 SER CB C 62.957 0.148 1 143 13 13 SER N N 112.061 0.05 1 144 14 14 ALA H H 7.907 0.005 1 145 14 14 ALA HA H 4.135 0.061 1 146 14 14 ALA HB H 1.253 0.003 1 147 14 14 ALA C C 180.538 . 1 148 14 14 ALA CA C 54.922 0.043 1 149 14 14 ALA CB C 18.707 0.027 1 150 14 14 ALA N N 123.903 0.024 1 151 15 15 ILE H H 7.434 0.004 1 152 15 15 ILE HA H 3.844 0.006 1 153 15 15 ILE HB H 1.179 0.012 1 154 15 15 ILE HG12 H 0.947 0.189 2 155 15 15 ILE HG13 H 0.716 0.041 2 156 15 15 ILE HG2 H -0.573 0.008 1 157 15 15 ILE HD1 H 0.177 0.009 1 158 15 15 ILE C C 176.079 . 1 159 15 15 ILE CA C 63.618 0.186 1 160 15 15 ILE CB C 37.704 0.094 1 161 15 15 ILE CG1 C 25.204 . 1 162 15 15 ILE CG2 C 16.812 . 1 163 15 15 ILE CD1 C 14.921 . 1 164 15 15 ILE N N 107.255 0.042 1 165 16 16 ALA H H 6.834 0.003 1 166 16 16 ALA HA H 4.127 0.041 1 167 16 16 ALA HB H 1.432 0.03 1 168 16 16 ALA C C 177.290 . 1 169 16 16 ALA CA C 52.074 0.179 1 170 16 16 ALA CB C 18.547 0.06 1 171 16 16 ALA N N 121.833 0.086 1 172 17 17 GLN H H 7.325 0.005 1 173 17 17 GLN HA H 4.148 0.138 1 174 17 17 GLN HB2 H 2.044 0.07 1 175 17 17 GLN HB3 H 2.044 0.07 1 176 17 17 GLN HG2 H 2.251 . 2 177 17 17 GLN HG3 H 2.801 . 2 178 17 17 GLN HE21 H 6.298 . 1 179 17 17 GLN HE22 H 7.719 . 1 180 17 17 GLN C C 175.526 . 1 181 17 17 GLN CA C 56.191 0.05 1 182 17 17 GLN CB C 33.541 0.172 1 183 17 17 GLN CG C 35.115 0.028 1 184 17 17 GLN N N 115.151 0.052 1 185 17 17 GLN NE2 N 113.631 0.0 1 186 18 18 ASP H H 8.843 0.01 1 187 18 18 ASP HA H 4.835 0.006 1 188 18 18 ASP HB2 H 2.787 0.009 1 189 18 18 ASP HB3 H 2.787 0.009 1 190 18 18 ASP C C 175.363 . 1 191 18 18 ASP CA C 52.925 0.052 1 192 18 18 ASP CB C 38.824 0.084 1 193 18 18 ASP N N 122.769 0.114 1 194 19 19 LYS H H 8.136 0.003 1 195 19 19 LYS HA H 4.497 0.012 1 196 19 19 LYS HB2 H 1.878 0.012 1 197 19 19 LYS HB3 H 1.873 0.009 1 198 19 19 LYS HG2 H 1.322 0.008 1 199 19 19 LYS HG3 H 1.321 0.007 1 200 19 19 LYS HD2 H 1.420 0.166 1 201 19 19 LYS HD3 H 1.254 . 1 202 19 19 LYS HE2 H 2.925 . 2 203 19 19 LYS HE3 H 2.819 0.001 2 204 19 19 LYS C C 173.173 . 1 205 19 19 LYS CA C 54.664 0.056 1 206 19 19 LYS CB C 34.166 0.067 1 207 19 19 LYS CG C 22.796 0.042 1 208 19 19 LYS CD C 29.270 . 1 209 19 19 LYS CE C 41.718 . 1 210 19 19 LYS N N 118.648 0.065 1 211 20 20 LEU H H 8.839 0.002 1 212 20 20 LEU HA H 4.825 0.009 1 213 20 20 LEU HB2 H 1.923 0.005 1 214 20 20 LEU HB3 H 1.916 0.01 1 215 20 20 LEU HG H 1.761 . 1 216 20 20 LEU HD1 H 0.558 0.0 2 217 20 20 LEU HD2 H 0.678 . 2 218 20 20 LEU C C 174.481 . 1 219 20 20 LEU CA C 55.646 0.104 1 220 20 20 LEU CB C 41.582 0.131 1 221 20 20 LEU CG C 24.417 . 1 222 20 20 LEU CD1 C 26.904 . 2 223 20 20 LEU CD2 C 22.942 . 2 224 20 20 LEU N N 121.094 0.04 1 225 21 21 VAL H H 9.449 0.003 1 226 21 21 VAL HA H 4.888 0.019 1 227 21 21 VAL HB H 2.092 . 1 228 21 21 VAL HG1 H 0.918 0.014 2 229 21 21 VAL HG2 H 1.188 . 2 230 21 21 VAL C C 174.503 . 1 231 21 21 VAL CA C 61.529 0.146 1 232 21 21 VAL CB C 34.094 0.123 1 233 21 21 VAL CG1 C 21.273 . 2 234 21 21 VAL CG2 C 21.301 . 2 235 21 21 VAL N N 128.828 0.073 1 236 22 22 VAL H H 9.163 0.005 1 237 22 22 VAL HA H 4.589 0.002 1 238 22 22 VAL HB H 1.406 0.026 1 239 22 22 VAL HG1 H 0.785 0.007 2 240 22 22 VAL HG2 H 0.217 0.007 2 241 22 22 VAL C C 174.935 . 1 242 22 22 VAL CA C 61.455 0.079 1 243 22 22 VAL CB C 33.280 0.128 1 244 22 22 VAL CG1 C 21.230 . 2 245 22 22 VAL CG2 C 19.762 . 2 246 22 22 VAL N N 128.669 0.082 1 247 23 23 VAL H H 9.772 0.005 1 248 23 23 VAL HA H 4.830 0.016 1 249 23 23 VAL HB H 2.589 . 1 250 23 23 VAL HG1 H 1.186 0.005 2 251 23 23 VAL HG2 H 0.660 0.002 2 252 23 23 VAL C C 173.720 . 1 253 23 23 VAL CA C 61.526 0.117 1 254 23 23 VAL CB C 34.354 0.104 1 255 23 23 VAL CG1 C 20.576 . 2 256 23 23 VAL CG2 C 20.365 . 2 257 23 23 VAL N N 125.614 0.041 1 258 24 24 ASP H H 8.972 0.007 1 259 24 24 ASP HA H 5.203 0.002 1 260 24 24 ASP HB2 H 2.740 . 1 261 24 24 ASP HB3 H 2.664 . 2 262 24 24 ASP C C 175.081 . 1 263 24 24 ASP CA C 53.049 0.228 1 264 24 24 ASP CB C 41.626 0.151 1 265 24 24 ASP N N 127.814 0.033 1 266 25 25 PHE H H 9.442 0.005 1 267 25 25 PHE HA H 5.237 0.014 1 268 25 25 PHE HB2 H 3.697 0.01 2 269 25 25 PHE HB3 H 2.587 . 2 270 25 25 PHE HD1 H 6.751 . 1 271 25 25 PHE HD2 H 6.751 . 1 272 25 25 PHE HE1 H 7.069 . 1 273 25 25 PHE HE2 H 7.069 . 1 274 25 25 PHE HZ H 6.819 . 1 275 25 25 PHE C C 173.578 . 1 276 25 25 PHE CA C 58.379 0.26 1 277 25 25 PHE CB C 39.456 0.028 1 278 25 25 PHE CD1 C 132.142 . 1 279 25 25 PHE CD2 C 132.142 . 1 280 25 25 PHE CE1 C 130.844 . 1 281 25 25 PHE CE2 C 130.844 . 1 282 25 25 PHE N N 127.046 0.084 1 283 26 26 TYR H H 9.007 0.003 1 284 26 26 TYR HA H 5.231 0.008 1 285 26 26 TYR HB2 H 3.170 . 2 286 26 26 TYR HB3 H 2.610 . 2 287 26 26 TYR HD1 H 7.283 . 1 288 26 26 TYR HD2 H 7.283 . 1 289 26 26 TYR HE1 H 6.430 . 1 290 26 26 TYR HE2 H 6.430 . 1 291 26 26 TYR C C 171.110 . 1 292 26 26 TYR CA C 55.168 0.063 1 293 26 26 TYR CB C 43.070 0.079 1 294 26 26 TYR CD1 C 133.615 . 1 295 26 26 TYR CD2 C 133.615 . 1 296 26 26 TYR CE1 C 117.410 . 1 297 26 26 TYR CE2 C 117.410 . 1 298 26 26 TYR N N 120.571 0.037 1 299 27 27 ALA H H 6.346 0.008 1 300 27 27 ALA HA H 4.358 0.007 1 301 27 27 ALA HB H 0.079 0.013 1 302 27 27 ALA C C 179.509 . 1 303 27 27 ALA CA C 50.202 0.27 1 304 27 27 ALA CB C 22.191 0.044 1 305 27 27 ALA N N 116.303 0.075 1 306 28 28 THR H H 10.638 0.005 1 307 28 28 THR HA H 4.076 0.005 1 308 28 28 THR HB H 4.351 0.029 1 309 28 28 THR HG2 H 1.519 . 1 310 28 28 THR C C 174.838 . 1 311 28 28 THR CA C 65.486 0.218 1 312 28 28 THR CB C 69.081 0.193 1 313 28 28 THR CG2 C 21.669 . 1 314 28 28 THR N N 118.519 0.048 1 315 29 29 TRP H H 6.640 0.009 1 316 29 29 TRP HA H 4.742 0.02 1 317 29 29 TRP HB2 H 3.775 . 2 318 29 29 TRP HB3 H 3.222 . 2 319 29 29 TRP HD1 H 7.209 . 1 320 29 29 TRP HE1 H 11.02 . 1 321 29 29 TRP HZ2 H 7.461 . 1 322 29 29 TRP HZ3 H 7.147 . 1 323 29 29 TRP CA C 53.166 0.102 1 324 29 29 TRP CB C 28.684 0.064 1 325 29 29 TRP CD1 C 125.072 . 1 326 29 29 TRP CZ2 C 115.172 . 1 327 29 29 TRP CZ3 C 120.978 . 1 328 29 29 TRP N N 114.974 0.053 1 329 31 31 GLY HA2 H 3.956 . 2 330 31 31 GLY HA3 H 4.092 . 2 331 31 31 GLY CA C 48.066 0.011 1 332 32 32 PRO HA H 4.495 0.006 1 333 32 32 PRO HB2 H 2.373 . 1 334 32 32 PRO HB3 H 2.373 . 1 335 32 32 PRO HG2 H 1.810 . 1 336 32 32 PRO HG3 H 1.810 . 1 337 32 32 PRO HD2 H 3.888 . 1 338 32 32 PRO HD3 H 4.087 . 2 339 32 32 PRO C C 177.771 . 1 340 32 32 PRO CA C 65.079 0.092 1 341 32 32 PRO CB C 32.273 0.039 1 342 32 32 PRO CG C 27.371 . 1 343 32 32 PRO CD C 50.562 0.017 1 344 33 33 CYS H H 8.265 0.003 1 345 33 33 CYS HA H 4.470 0.007 1 346 33 33 CYS HB2 H 3.465 0.001 2 347 33 33 CYS HB3 H 3.710 0.243 2 348 33 33 CYS C C 175.993 . 1 349 33 33 CYS CA C 63.347 0.081 1 350 33 33 CYS CB C 34.815 0.065 1 351 33 33 CYS N N 110.438 0.057 1 352 34 34 LYS H H 7.866 0.006 1 353 34 34 LYS HA H 3.999 0.014 1 354 34 34 LYS HB2 H 2.083 0.081 1 355 34 34 LYS HB3 H 2.083 0.081 1 356 34 34 LYS HG2 H 1.417 . 1 357 34 34 LYS HG3 H 1.417 . 1 358 34 34 LYS HD2 H 1.732 . 1 359 34 34 LYS HD3 H 1.732 . 1 360 34 34 LYS HE2 H 2.759 . 1 361 34 34 LYS HE3 H 2.759 . 1 362 34 34 LYS C C 175.403 . 1 363 34 34 LYS CA C 59.036 . 1 364 34 34 LYS CB C 32.232 . 1 365 34 34 LYS CG C 24.267 . 1 366 34 34 LYS CD C 27.428 . 1 367 34 34 LYS CE C 40.829 . 1 368 34 34 LYS N N 119.884 0.024 1 369 35 35 MET H H 7.685 0.004 1 370 35 35 MET HA H 4.316 0.011 1 371 35 35 MET HB2 H 2.597 . 2 372 35 35 MET HB3 H 2.762 . 2 373 35 35 MET HG2 H 2.632 . 1 374 35 35 MET HG3 H 2.632 . 1 375 35 35 MET HE H 2.111 . 1 376 35 35 MET C C 177.907 . 1 377 35 35 MET CA C 57.497 0.135 1 378 35 35 MET CB C 31.926 0.102 1 379 35 35 MET CG C 33.044 . 1 380 35 35 MET CE C 17.198 . 1 381 35 35 MET N N 116.086 0.035 1 382 36 36 ILE H H 7.460 0.005 1 383 36 36 ILE HA H 4.455 0.009 1 384 36 36 ILE HB H 2.038 0.013 1 385 36 36 ILE HG12 H 1.522 . 1 386 36 36 ILE HG13 H 1.522 . 1 387 36 36 ILE HG2 H 0.839 0.004 1 388 36 36 ILE HD1 H 0.932 . 1 389 36 36 ILE C C 176.982 . 1 390 36 36 ILE CA C 60.459 0.193 1 391 36 36 ILE CB C 39.025 0.074 1 392 36 36 ILE CG1 C 27.630 . 1 393 36 36 ILE CG2 C 17.561 . 1 394 36 36 ILE CD1 C 13.911 . 1 395 36 36 ILE N N 113.264 0.087 1 396 37 37 ALA H H 7.572 0.003 1 397 37 37 ALA HA H 4.129 . 1 398 37 37 ALA HB H 1.451 0.002 1 399 37 37 ALA CA C 57.139 0.152 1 400 37 37 ALA CB C 15.355 0.036 1 401 37 37 ALA N N 126.026 0.034 1 402 38 38 PRO HA H 4.377 0.011 1 403 38 38 PRO HB2 H 1.943 0.397 2 404 38 38 PRO HB3 H 1.808 0.008 2 405 38 38 PRO HG2 H 2.356 . 1 406 38 38 PRO HG3 H 2.356 . 1 407 38 38 PRO C C 179.623 . 1 408 38 38 PRO CA C 65.313 0.111 1 409 38 38 PRO CB C 30.686 0.044 1 410 38 38 PRO CG C 28.200 . 1 411 39 39 MET H H 7.321 0.004 1 412 39 39 MET HA H 3.974 0.017 1 413 39 39 MET HB2 H 3.013 . 2 414 39 39 MET HB3 H 1.770 . 2 415 39 39 MET HG2 H 2.492 0.009 1 416 39 39 MET HG3 H 2.492 0.009 1 417 39 39 MET HE H 2.155 . 1 418 39 39 MET C C 175.037 . 1 419 39 39 MET CA C 58.024 0.101 1 420 39 39 MET CB C 31.606 0.02 1 421 39 39 MET CG C 32.299 . 1 422 39 39 MET CE C 16.893 . 1 423 39 39 MET N N 117.392 0.034 1 424 40 40 ILE H H 7.941 0.008 1 425 40 40 ILE HA H 3.692 0.013 1 426 40 40 ILE HB H 1.666 0.0 1 427 40 40 ILE HG12 H 1.536 . 1 428 40 40 ILE HG13 H 2.184 0.008 1 429 40 40 ILE HG2 H 1.115 0.006 1 430 40 40 ILE HD1 H 0.917 . 1 431 40 40 ILE C C 177.895 . 1 432 40 40 ILE CA C 63.534 0.083 1 433 40 40 ILE CB C 35.242 0.165 1 434 40 40 ILE CG1 C 27.298 . 1 435 40 40 ILE CG2 C 17.983 . 1 436 40 40 ILE CD1 C 10.869 . 1 437 40 40 ILE N N 118.531 0.198 1 438 41 41 GLU H H 7.646 0.005 1 439 41 41 GLU HA H 3.674 0.015 1 440 41 41 GLU HB2 H 2.065 0.049 1 441 41 41 GLU HB3 H 2.065 0.049 1 442 41 41 GLU HG2 H 2.174 0.014 1 443 41 41 GLU HG3 H 2.174 0.014 1 444 41 41 GLU C C 180.184 . 1 445 41 41 GLU CA C 59.671 0.244 1 446 41 41 GLU CB C 28.666 0.171 1 447 41 41 GLU CG C 35.671 . 1 448 41 41 GLU N N 118.366 0.025 1 449 42 42 LYS H H 7.569 0.004 1 450 42 42 LYS HA H 4.097 0.0 1 451 42 42 LYS HB2 H 1.814 0.009 1 452 42 42 LYS HB3 H 1.814 0.009 1 453 42 42 LYS HG2 H 1.335 . 1 454 42 42 LYS HG3 H 1.335 . 1 455 42 42 LYS HD2 H 1.604 . 1 456 42 42 LYS HD3 H 1.604 . 1 457 42 42 LYS HE2 H 2.894 . 1 458 42 42 LYS HE3 H 2.894 . 1 459 42 42 LYS C C 179.949 . 1 460 42 42 LYS CA C 59.103 0.139 1 461 42 42 LYS CB C 31.278 0.618 1 462 42 42 LYS CG C 24.828 . 1 463 42 42 LYS CD C 29.144 . 1 464 42 42 LYS CE C 40.806 . 1 465 42 42 LYS N N 121.197 0.163 1 466 43 43 PHE H H 8.593 0.004 1 467 43 43 PHE HA H 4.738 0.009 1 468 43 43 PHE HB2 H 3.257 0.024 2 469 43 43 PHE HB3 H 3.172 . 2 470 43 43 PHE HD1 H 7.223 . 1 471 43 43 PHE HD2 H 7.223 . 1 472 43 43 PHE HE1 H 7.344 . 1 473 43 43 PHE HE2 H 7.344 . 1 474 43 43 PHE HZ H 7.446 . 1 475 43 43 PHE C C 177.889 . 1 476 43 43 PHE CA C 58.830 0.227 1 477 43 43 PHE CB C 37.204 0.054 1 478 43 43 PHE CD1 C 130.551 . 1 479 43 43 PHE CD2 C 130.551 . 1 480 43 43 PHE CE1 C 128.454 . 1 481 43 43 PHE CE2 C 128.454 . 1 482 43 43 PHE CZ C 131.945 . 1 483 43 43 PHE N N 119.675 0.031 1 484 44 44 SER H H 7.996 0.004 1 485 44 44 SER HA H 3.125 0.002 1 486 44 44 SER HB2 H 2.865 0.0 1 487 44 44 SER HB3 H 3.333 0.0 1 488 44 44 SER C C 175.484 . 1 489 44 44 SER CA C 60.566 0.015 1 490 44 44 SER CB C 61.748 0.263 1 491 44 44 SER N N 116.273 0.048 1 492 45 45 GLU H H 7.098 0.006 1 493 45 45 GLU HA H 4.151 0.002 1 494 45 45 GLU HB2 H 2.666 . 2 495 45 45 GLU HB3 H 2.137 0.027 2 496 45 45 GLU HG2 H 2.386 0.01 1 497 45 45 GLU HG3 H 2.386 0.01 1 498 45 45 GLU C C 177.784 . 1 499 45 45 GLU CA C 57.354 0.125 1 500 45 45 GLU CB C 29.711 0.08 1 501 45 45 GLU CG C 35.982 . 1 502 45 45 GLU N N 120.739 0.032 1 503 46 46 GLN H H 7.685 0.004 1 504 46 46 GLN HA H 4.156 0.014 1 505 46 46 GLN HB2 H 2.070 0.007 2 506 46 46 GLN HB3 H 2.182 . 2 507 46 46 GLN HG2 H 2.454 . 2 508 46 46 GLN HG3 H 2.455 . 1 509 46 46 GLN HE21 H 7.197 . 1 510 46 46 GLN HE22 H 7.844 . 1 511 46 46 GLN C C 178.800 . 1 512 46 46 GLN CA C 58.800 0.079 1 513 46 46 GLN CB C 31.993 0.096 1 514 46 46 GLN CG C 30.385 0.012 1 515 46 46 GLN N N 118.658 0.026 1 516 46 46 GLN NE2 N 112.741 0.003 1 517 47 47 TYR H H 7.539 0.007 1 518 47 47 TYR HA H 4.533 0.031 1 519 47 47 TYR HD1 H 7.447 . 1 520 47 47 TYR HD2 H 7.447 . 1 521 47 47 TYR HE1 H 6.654 . 1 522 47 47 TYR HE2 H 6.654 . 1 523 47 47 TYR CA C 57.591 0.009 1 524 47 47 TYR CB C 39.283 . 1 525 47 47 TYR CD1 C 132.658 . 1 526 47 47 TYR CD2 C 132.658 . 1 527 47 47 TYR CE1 C 117.089 . 1 528 47 47 TYR CE2 C 117.089 . 1 529 47 47 TYR N N 116.228 0.07 1 530 48 48 PRO HA H 4.857 0.001 1 531 48 48 PRO HB2 H 2.180 0.02 1 532 48 48 PRO HB3 H 2.180 0.02 1 533 48 48 PRO HG2 H 2.086 . 2 534 48 48 PRO HG3 H 1.972 . 2 535 48 48 PRO HD2 H 3.716 . 2 536 48 48 PRO HD3 H 3.644 . 2 537 48 48 PRO C C 177.456 . 1 538 48 48 PRO CA C 64.056 0.04 1 539 48 48 PRO CB C 31.599 0.097 1 540 48 48 PRO CG C 27.562 0.004 1 541 48 48 PRO CD C 50.450 0.022 1 542 49 49 GLN H H 9.823 0.002 1 543 49 49 GLN HA H 4.486 0.008 1 544 49 49 GLN HB2 H 2.285 0.031 2 545 49 49 GLN HB3 H 2.186 . 2 546 49 49 GLN HG2 H 2.722 0.033 1 547 49 49 GLN HG3 H 2.722 0.033 1 548 49 49 GLN HE21 H 7.922 . 1 549 49 49 GLN HE22 H 7.728 . 1 550 49 49 GLN C C 174.928 . 1 551 49 49 GLN CA C 56.358 0.108 1 552 49 49 GLN CB C 27.596 0.042 1 553 49 49 GLN CG C 32.391 0.717 1 554 49 49 GLN N N 119.152 0.064 1 555 49 49 GLN NE2 N 111.660 0.007 1 556 50 50 ALA H H 8.383 0.003 1 557 50 50 ALA HA H 5.188 0.021 1 558 50 50 ALA HB H 1.326 0.011 1 559 50 50 ALA C C 175.184 . 1 560 50 50 ALA CA C 50.216 0.183 1 561 50 50 ALA CB C 22.200 0.05 1 562 50 50 ALA N N 127.303 0.163 1 563 51 51 ASP H H 8.699 0.009 1 564 51 51 ASP HA H 5.223 . 1 565 51 51 ASP HB2 H 2.782 . 1 566 51 51 ASP HB3 H 2.650 . 2 567 51 51 ASP C C 174.634 . 1 568 51 51 ASP CA C 53.064 0.07 1 569 51 51 ASP CB C 44.329 0.086 1 570 51 51 ASP N N 120.092 0.036 1 571 52 52 PHE H H 9.154 0.004 1 572 52 52 PHE HA H 5.256 0.009 1 573 52 52 PHE HB2 H 3.399 0.025 2 574 52 52 PHE HB3 H 2.698 0.02 2 575 52 52 PHE HD1 H 6.887 . 1 576 52 52 PHE HD2 H 6.887 . 1 577 52 52 PHE HE1 H 6.887 . 1 578 52 52 PHE HE2 H 6.887 . 1 579 52 52 PHE HZ H 7.309 . 1 580 52 52 PHE C C 174.656 . 1 581 52 52 PHE CA C 56.720 0.096 1 582 52 52 PHE CB C 41.269 0.098 1 583 52 52 PHE CD1 C 131.324 . 1 584 52 52 PHE CD2 C 131.324 . 1 585 52 52 PHE CE1 C 132.344 . 1 586 52 52 PHE CE2 C 132.344 . 1 587 52 52 PHE CZ C 131.659 . 1 588 52 52 PHE N N 120.680 0.058 1 589 53 53 TYR H H 9.620 0.005 1 590 53 53 TYR HA H 5.662 0.004 1 591 53 53 TYR HB2 H 2.284 0.006 1 592 53 53 TYR HB3 H 2.291 . 2 593 53 53 TYR HD1 H 6.333 . 1 594 53 53 TYR HD2 H 6.333 . 1 595 53 53 TYR HE1 H 6.545 . 1 596 53 53 TYR HE2 H 6.545 . 1 597 53 53 TYR C C 174.629 . 1 598 53 53 TYR CA C 55.793 0.238 1 599 53 53 TYR CB C 46.107 0.049 1 600 53 53 TYR CD1 C 133.618 . 1 601 53 53 TYR CD2 C 133.618 . 1 602 53 53 TYR CE1 C 117.548 . 1 603 53 53 TYR CE2 C 117.548 . 1 604 53 53 TYR N N 121.419 0.053 1 605 54 54 LYS H H 8.705 0.006 1 606 54 54 LYS HA H 5.567 0.004 1 607 54 54 LYS HB2 H 1.832 0.01 1 608 54 54 LYS HB3 H 1.832 0.01 1 609 54 54 LYS HG2 H 1.501 . 1 610 54 54 LYS HG3 H 1.501 . 1 611 54 54 LYS HD2 H 1.686 . 1 612 54 54 LYS HD3 H 1.686 . 1 613 54 54 LYS HE2 H 3.102 0.033 1 614 54 54 LYS HE3 H 3.102 0.033 1 615 54 54 LYS C C 173.353 . 1 616 54 54 LYS CA C 53.911 0.158 1 617 54 54 LYS CB C 35.330 0.075 1 618 54 54 LYS CG C 26.340 . 1 619 54 54 LYS CD C 28.560 . 1 620 54 54 LYS CE C 41.669 . 1 621 54 54 LYS N N 116.762 0.062 1 622 55 55 LEU H H 9.289 0.004 1 623 55 55 LEU HA H 4.582 0.021 1 624 55 55 LEU HB2 H 1.195 0.03 2 625 55 55 LEU HB3 H 1.124 . 2 626 55 55 LEU HG H 1.471 . 1 627 55 55 LEU HD1 H 0.697 0.009 2 628 55 55 LEU HD2 H 0.563 0.011 2 629 55 55 LEU C C 171.824 . 1 630 55 55 LEU CA C 55.618 0.141 1 631 55 55 LEU CB C 46.019 0.177 1 632 55 55 LEU CG C 23.999 . 1 633 55 55 LEU CD1 C 24.018 . 2 634 55 55 LEU CD2 C 27.109 0.088 2 635 55 55 LEU N N 125.011 0.045 1 636 56 56 ASP H H 8.739 0.005 1 637 56 56 ASP HA H 3.942 0.033 1 638 56 56 ASP HB2 H 2.774 0.002 2 639 56 56 ASP HB3 H 2.274 0.048 2 640 56 56 ASP C C 178.330 . 1 641 56 56 ASP CA C 52.105 0.127 1 642 56 56 ASP CB C 39.984 0.091 1 643 56 56 ASP N N 126.726 0.048 1 644 57 57 VAL H H 8.940 0.004 1 645 57 57 VAL HA H 3.564 0.01 1 646 57 57 VAL HB H 2.307 0.005 1 647 57 57 VAL HG1 H 1.165 0.008 2 648 57 57 VAL HG2 H 0.974 0.007 2 649 57 57 VAL C C 176.255 . 1 650 57 57 VAL CA C 64.575 0.088 1 651 57 57 VAL CB C 31.028 0.122 1 652 57 57 VAL CG1 C 22.296 0.013 2 653 57 57 VAL CG2 C 18.390 . 2 654 57 57 VAL N N 123.295 0.089 1 655 58 58 ASP H H 8.822 0.004 1 656 58 58 ASP HA H 4.830 0.015 1 657 58 58 ASP HB2 H 2.842 0.01 1 658 58 58 ASP HB3 H 2.843 0.012 1 659 58 58 ASP C C 177.733 . 1 660 58 58 ASP CA C 56.165 0.091 1 661 58 58 ASP CB C 40.388 0.091 1 662 58 58 ASP N N 119.046 0.07 1 663 59 59 GLU H H 7.778 0.004 1 664 59 59 GLU HA H 4.464 0.013 1 665 59 59 GLU HB2 H 2.211 0.005 1 666 59 59 GLU HB3 H 2.211 0.005 1 667 59 59 GLU HG2 H 2.311 . 1 668 59 59 GLU HG3 H 2.311 . 1 669 59 59 GLU C C 177.161 . 1 670 59 59 GLU CA C 57.279 0.144 1 671 59 59 GLU CB C 31.388 0.12 1 672 59 59 GLU CG C 35.801 0.013 1 673 59 59 GLU N N 120.110 0.058 1 674 60 60 LEU H H 7.880 0.006 1 675 60 60 LEU HA H 5.049 0.011 1 676 60 60 LEU HB2 H 1.397 0.002 2 677 60 60 LEU HB3 H 1.504 0.008 2 678 60 60 LEU HG H 1.292 . 1 679 60 60 LEU HD1 H 0.847 0.009 2 680 60 60 LEU HD2 H 0.602 0.017 2 681 60 60 LEU C C 177.132 . 1 682 60 60 LEU CA C 52.247 0.167 1 683 60 60 LEU CB C 41.502 0.134 1 684 60 60 LEU CG C 25.402 . 1 685 60 60 LEU CD1 C 23.680 0.043 2 686 60 60 LEU CD2 C 25.787 0.004 2 687 60 60 LEU N N 121.579 0.043 1 688 61 61 GLY H H 8.462 0.002 1 689 61 61 GLY HA2 H 4.079 0.014 2 690 61 61 GLY HA3 H 4.159 0.113 2 691 61 61 GLY C C 176.439 . 1 692 61 61 GLY CA C 48.284 0.054 1 693 61 61 GLY N N 111.060 0.045 1 694 62 62 ASP H H 9.365 0.004 1 695 62 62 ASP HA H 4.407 0.021 1 696 62 62 ASP HB2 H 2.707 0.004 2 697 62 62 ASP HB3 H 2.575 0.003 2 698 62 62 ASP C C 180.229 . 1 699 62 62 ASP CA C 56.592 0.136 1 700 62 62 ASP CB C 39.068 0.088 1 701 62 62 ASP N N 119.939 0.032 1 702 63 63 VAL H H 7.455 0.009 1 703 63 63 VAL HA H 3.438 0.017 1 704 63 63 VAL HB H 1.979 0.018 1 705 63 63 VAL HG1 H 0.750 0.009 2 706 63 63 VAL HG2 H -0.191 0.019 2 707 63 63 VAL C C 179.311 . 1 708 63 63 VAL CA C 65.418 0.169 1 709 63 63 VAL CB C 31.140 0.178 1 710 63 63 VAL CG1 C 20.360 0.059 2 711 63 63 VAL CG2 C 21.730 0.055 2 712 63 63 VAL N N 120.605 0.066 1 713 64 64 ALA H H 7.468 0.005 1 714 64 64 ALA HA H 3.924 0.019 1 715 64 64 ALA HB H 1.610 0.008 1 716 64 64 ALA C C 178.595 . 1 717 64 64 ALA CA C 55.957 0.162 1 718 64 64 ALA CB C 17.664 0.032 1 719 64 64 ALA N N 122.583 0.037 1 720 65 65 GLN H H 8.487 0.004 1 721 65 65 GLN HA H 4.127 0.009 1 722 65 65 GLN HB2 H 2.183 0.021 1 723 65 65 GLN HB3 H 2.186 0.02 1 724 65 65 GLN HG2 H 2.485 0.045 2 725 65 65 GLN HG3 H 2.447 0.051 2 726 65 65 GLN HE21 H 8.324 . 1 727 65 65 GLN HE22 H 7.294 . 1 728 65 65 GLN C C 180.578 . 1 729 65 65 GLN CA C 59.144 0.159 1 730 65 65 GLN CB C 28.188 0.036 1 731 65 65 GLN CG C 32.562 0.724 1 732 65 65 GLN N N 117.670 0.037 1 733 65 65 GLN NE2 N 115.986 0.001 1 734 66 66 LYS H H 8.135 0.003 1 735 66 66 LYS HA H 4.156 0.025 1 736 66 66 LYS HB2 H 1.959 0.016 1 737 66 66 LYS HB3 H 1.959 0.016 1 738 66 66 LYS HG2 H 1.558 0.006 1 739 66 66 LYS HG3 H 1.558 0.006 1 740 66 66 LYS HD2 H 1.784 . 1 741 66 66 LYS HD3 H 1.784 . 1 742 66 66 LYS HE2 H 3.006 . 1 743 66 66 LYS HE3 H 3.006 . 1 744 66 66 LYS C C 177.012 . 1 745 66 66 LYS CA C 58.816 0.119 1 746 66 66 LYS CB C 32.133 0.052 1 747 66 66 LYS CG C 25.034 0.062 1 748 66 66 LYS CD C 29.061 . 1 749 66 66 LYS CE C 40.694 . 1 750 66 66 LYS N N 120.264 0.045 1 751 67 67 ASN H H 7.276 0.004 1 752 67 67 ASN HA H 4.796 0.013 1 753 67 67 ASN HB2 H 2.866 0.005 2 754 67 67 ASN HB3 H 2.733 . 2 755 67 67 ASN HD21 H 7.099 . 1 756 67 67 ASN HD22 H 7.541 . 1 757 67 67 ASN C C 171.572 . 1 758 67 67 ASN CA C 54.009 0.145 1 759 67 67 ASN CB C 39.955 0.053 1 760 67 67 ASN N N 114.711 0.059 1 761 67 67 ASN ND2 N 111.335 0.004 1 762 68 68 GLU H H 7.926 0.005 1 763 68 68 GLU HA H 3.827 0.012 1 764 68 68 GLU HB2 H 2.095 0.046 1 765 68 68 GLU HB3 H 2.095 0.046 1 766 68 68 GLU HG2 H 2.169 0.012 1 767 68 68 GLU HG3 H 2.161 0.002 1 768 68 68 GLU C C 175.686 . 1 769 68 68 GLU CA C 56.953 0.056 1 770 68 68 GLU CB C 26.693 0.096 1 771 68 68 GLU CG C 36.447 0.015 1 772 68 68 GLU N N 114.482 0.051 1 773 69 69 VAL H H 7.959 0.005 1 774 69 69 VAL HA H 4.014 . 1 775 69 69 VAL HB H 2.075 . 1 776 69 69 VAL HG1 H 0.649 . 2 777 69 69 VAL HG2 H -0.063 . 2 778 69 69 VAL C C 175.531 . 1 779 69 69 VAL CA C 63.106 0.243 1 780 69 69 VAL CB C 30.953 0.081 1 781 69 69 VAL CG1 C 20.220 . 2 782 69 69 VAL CG2 C 20.260 . 2 783 69 69 VAL N N 120.273 0.07 1 784 70 70 SER H H 8.871 0.002 1 785 70 70 SER HA H 4.577 . 1 786 70 70 SER HB2 H 3.904 . 1 787 70 70 SER HB3 H 3.904 . 1 788 70 70 SER C C 172.993 . 1 789 70 70 SER CA C 57.942 . 1 790 70 70 SER CB C 64.898 . 1 791 70 70 SER N N 122.472 . 1 792 71 71 ALA H H 8.064 0.002 1 793 71 71 ALA HA H 4.621 0.01 1 794 71 71 ALA HB H 1.335 0.013 1 795 71 71 ALA C C 175.491 . 1 796 71 71 ALA CA C 51.749 . 1 797 71 71 ALA CB C 20.911 0.075 1 798 71 71 ALA N N 126.189 0.065 1 799 72 72 MET H H 8.740 0.002 1 800 72 72 MET HA H 4.018 . 1 801 72 72 MET HB2 H 2.245 . 1 802 72 72 MET HG2 H 2.594 . 2 803 72 72 MET HG3 H 2.594 . 1 804 72 72 MET HE H 2.071 . 1 805 72 72 MET CA C 51.646 0.115 1 806 72 72 MET CB C 35.386 0.077 1 807 72 72 MET CG C 31.539 0.006 1 808 72 72 MET CE C 16.587 . 1 809 72 72 MET N N 119.146 0.055 1 810 73 73 PRO HA H 5.169 0.004 1 811 73 73 PRO HB2 H 2.974 0.014 1 812 73 73 PRO HB3 H 2.974 0.014 1 813 73 73 PRO C C 176.534 . 1 814 73 73 PRO CA C 63.684 0.08 1 815 73 73 PRO CB C 34.935 0.027 1 816 74 74 THR H H 8.149 0.004 1 817 74 74 THR HA H 5.061 0.002 1 818 74 74 THR HB H 3.945 0.004 1 819 74 74 THR HG2 H 1.075 0.006 1 820 74 74 THR C C 171.060 . 1 821 74 74 THR CA C 63.698 0.1 1 822 74 74 THR CB C 73.155 0.007 1 823 74 74 THR CG2 C 21.658 . 1 824 74 74 THR N N 115.360 0.025 1 825 75 75 LEU H H 9.534 0.003 1 826 75 75 LEU HA H 5.701 0.015 1 827 75 75 LEU HB2 H 1.738 0.03 2 828 75 75 LEU HB3 H 1.697 0.031 2 829 75 75 LEU HG H 1.642 0.023 1 830 75 75 LEU HD1 H 0.971 0.02 2 831 75 75 LEU HD2 H 0.919 0.04 2 832 75 75 LEU C C 175.383 . 1 833 75 75 LEU CA C 52.874 0.083 1 834 75 75 LEU CB C 43.785 0.075 1 835 75 75 LEU CG C 28.184 0.017 1 836 75 75 LEU CD1 C 26.115 0.083 2 837 75 75 LEU CD2 C 25.686 0.024 2 838 75 75 LEU N N 130.201 0.05 1 839 76 76 LEU H H 9.380 0.005 1 840 76 76 LEU HA H 5.026 0.014 1 841 76 76 LEU HB2 H 2.066 0.019 2 842 76 76 LEU HB3 H 1.397 0.021 2 843 76 76 LEU HG H 1.627 0.007 1 844 76 76 LEU HD1 H 0.625 . 1 845 76 76 LEU HD2 H 0.625 . 1 846 76 76 LEU C C 174.362 . 1 847 76 76 LEU CA C 53.340 0.151 1 848 76 76 LEU CB C 46.220 0.138 1 849 76 76 LEU CG C 24.405 . 1 850 76 76 LEU CD1 C 26.107 . 1 851 76 76 LEU CD2 C 26.107 . 1 852 76 76 LEU N N 123.938 0.06 1 853 77 77 LEU H H 8.335 0.005 1 854 77 77 LEU HA H 5.413 0.017 1 855 77 77 LEU HB2 H 1.421 . 2 856 77 77 LEU HB3 H 1.364 . 2 857 77 77 LEU HG H 1.637 0.002 1 858 77 77 LEU HD1 H 0.630 0.006 2 859 77 77 LEU HD2 H 0.689 0.005 2 860 77 77 LEU C C 175.079 . 1 861 77 77 LEU CA C 54.523 0.087 1 862 77 77 LEU CB C 42.712 0.137 1 863 77 77 LEU CG C 27.406 . 1 864 77 77 LEU CD1 C 25.818 . 2 865 77 77 LEU CD2 C 23.285 . 2 866 77 77 LEU N N 122.831 0.082 1 867 78 78 PHE H H 9.968 0.006 1 868 78 78 PHE HA H 5.512 0.004 1 869 78 78 PHE HB2 H 2.907 0.017 2 870 78 78 PHE HB3 H 2.945 . 2 871 78 78 PHE HD1 H 6.714 . 1 872 78 78 PHE HD2 H 6.714 . 1 873 78 78 PHE HE1 H 7.340 . 1 874 78 78 PHE HE2 H 7.340 . 1 875 78 78 PHE HZ H 7.307 . 1 876 78 78 PHE C C 174.482 . 1 877 78 78 PHE CA C 56.392 0.078 1 878 78 78 PHE CB C 44.501 0.132 1 879 78 78 PHE CD1 C 131.703 . 1 880 78 78 PHE CD2 C 131.703 . 1 881 78 78 PHE CE1 C 129.095 . 1 882 78 78 PHE CE2 C 129.095 . 1 883 78 78 PHE CZ C 130.074 . 1 884 78 78 PHE N N 121.921 0.048 1 885 79 79 LYS H H 8.937 0.003 1 886 79 79 LYS HA H 4.979 0.006 1 887 79 79 LYS HB2 H 1.778 0.012 2 888 79 79 LYS HB3 H 1.675 . 2 889 79 79 LYS HG2 H 1.463 0.008 2 890 79 79 LYS HG3 H 1.281 . 2 891 79 79 LYS HD2 H 1.671 0.018 1 892 79 79 LYS HD3 H 1.671 0.018 1 893 79 79 LYS HE2 H 2.916 0.01 1 894 79 79 LYS HE3 H 2.916 0.01 1 895 79 79 LYS C C 177.739 . 1 896 79 79 LYS CA C 57.578 0.238 1 897 79 79 LYS CB C 36.423 0.026 1 898 79 79 LYS CG C 25.433 . 1 899 79 79 LYS CD C 30.511 . 1 900 79 79 LYS CE C 42.285 . 1 901 79 79 LYS N N 117.039 0.039 1 902 80 80 ASN H H 9.137 0.003 1 903 80 80 ASN HA H 4.390 0.023 1 904 80 80 ASN HB2 H 2.725 0.016 2 905 80 80 ASN HB3 H 3.173 0.011 2 906 80 80 ASN HD21 H 6.719 . 1 907 80 80 ASN HD22 H 7.359 . 1 908 80 80 ASN C C 175.381 . 1 909 80 80 ASN CA C 54.457 0.121 1 910 80 80 ASN CB C 37.461 0.047 1 911 80 80 ASN N N 125.632 0.052 1 912 80 80 ASN ND2 N 109.450 0.004 1 913 81 81 GLY H H 8.843 0.005 1 914 81 81 GLY HA2 H 4.218 0.015 2 915 81 81 GLY HA3 H 3.441 0.015 2 916 81 81 GLY C C 173.286 . 1 917 81 81 GLY CA C 45.522 0.1 1 918 81 81 GLY N N 103.011 0.046 1 919 82 82 LYS H H 7.782 0.005 1 920 82 82 LYS HA H 4.855 0.014 1 921 82 82 LYS HB2 H 1.889 0.005 1 922 82 82 LYS HB3 H 1.889 0.005 1 923 82 82 LYS HG2 H 1.479 0.008 1 924 82 82 LYS HG3 H 1.479 0.008 1 925 82 82 LYS HD2 H 1.783 0.016 1 926 82 82 LYS HD3 H 1.783 0.016 1 927 82 82 LYS HE2 H 3.067 0.009 1 928 82 82 LYS HE3 H 3.067 0.009 1 929 82 82 LYS C C 174.875 . 1 930 82 82 LYS CA C 54.097 0.216 1 931 82 82 LYS CB C 35.297 0.039 1 932 82 82 LYS CG C 24.322 0.067 1 933 82 82 LYS CD C 28.748 0.0 1 934 82 82 LYS CE C 42.140 0.042 1 935 82 82 LYS N N 119.247 0.052 1 936 83 83 GLU H H 8.987 0.003 1 937 83 83 GLU HA H 4.017 0.01 1 938 83 83 GLU HB2 H 1.955 0.021 1 939 83 83 GLU HB3 H 1.960 0.021 1 940 83 83 GLU HG2 H 2.410 0.013 1 941 83 83 GLU HG3 H 2.410 0.013 1 942 83 83 GLU C C 177.266 . 1 943 83 83 GLU CA C 56.875 0.069 1 944 83 83 GLU CB C 30.431 0.032 1 945 83 83 GLU CG C 33.488 . 1 946 83 83 GLU N N 125.313 0.065 1 947 84 84 VAL H H 9.486 0.003 1 948 84 84 VAL HA H 4.541 0.01 1 949 84 84 VAL HB H 2.213 0.005 1 950 84 84 VAL HG1 H 0.961 0.009 2 951 84 84 VAL HG2 H 0.539 0.014 2 952 84 84 VAL C C 175.661 . 1 953 84 84 VAL CA C 61.115 0.153 1 954 84 84 VAL CB C 32.978 0.064 1 955 84 84 VAL CG1 C 21.859 0.063 2 956 84 84 VAL CG2 C 18.435 0.035 2 957 84 84 VAL N N 122.194 0.048 1 958 85 85 ALA H H 7.807 0.003 1 959 85 85 ALA HA H 4.523 0.013 1 960 85 85 ALA HB H 1.393 0.026 1 961 85 85 ALA C C 173.749 . 1 962 85 85 ALA CA C 52.629 0.089 1 963 85 85 ALA CB C 21.919 0.04 1 964 85 85 ALA N N 121.481 0.027 1 965 86 86 LYS H H 8.167 0.002 1 966 86 86 LYS HA H 5.087 0.009 1 967 86 86 LYS HB2 H 1.776 0.018 1 968 86 86 LYS HB3 H 1.776 0.018 1 969 86 86 LYS HG2 H 1.070 0.006 1 970 86 86 LYS HG3 H 1.070 0.006 1 971 86 86 LYS HD2 H 1.658 0.011 1 972 86 86 LYS HD3 H 1.658 0.011 1 973 86 86 LYS HE2 H 3.032 . 2 974 86 86 LYS HE3 H 2.926 0.02 2 975 86 86 LYS C C 175.136 . 1 976 86 86 LYS CA C 55.720 0.122 1 977 86 86 LYS CB C 35.633 0.181 1 978 86 86 LYS CG C 24.223 . 1 979 86 86 LYS CD C 29.306 . 1 980 86 86 LYS CE C 41.719 . 1 981 86 86 LYS N N 119.445 0.055 1 982 87 87 VAL H H 9.446 0.004 1 983 87 87 VAL HA H 4.382 0.016 1 984 87 87 VAL HB H 2.127 0.003 1 985 87 87 VAL HG1 H 0.950 0.011 2 986 87 87 VAL HG2 H 1.198 . 2 987 87 87 VAL C C 174.475 . 1 988 87 87 VAL CA C 61.585 0.091 1 989 87 87 VAL CB C 34.021 0.08 1 990 87 87 VAL CG1 C 21.053 . 2 991 87 87 VAL CG2 C 21.052 . 2 992 87 87 VAL N N 126.773 0.052 1 993 88 88 VAL H H 8.977 0.007 1 994 88 88 VAL HA H 4.611 0.012 1 995 88 88 VAL HB H 2.071 0.026 1 996 88 88 VAL HG1 H 0.999 0.001 2 997 88 88 VAL HG2 H 0.909 0.014 2 998 88 88 VAL C C 176.393 . 1 999 88 88 VAL CA C 61.861 0.091 1 1000 88 88 VAL CB C 32.823 0.095 1 1001 88 88 VAL CG1 C 24.057 . 2 1002 88 88 VAL CG2 C 24.112 . 2 1003 88 88 VAL N N 128.584 0.119 1 1004 89 89 GLY H H 8.598 0.005 1 1005 89 89 GLY HA2 H 3.985 0.386 2 1006 89 89 GLY HA3 H 3.713 0.013 2 1007 89 89 GLY C C 173.007 . 1 1008 89 89 GLY CA C 43.704 0.012 1 1009 89 89 GLY N N 114.652 0.06 1 1010 90 90 ALA H H 8.696 0.011 1 1011 90 90 ALA HA H 4.270 0.025 1 1012 90 90 ALA HB H 1.341 0.014 1 1013 90 90 ALA C C 175.016 . 1 1014 90 90 ALA CA C 50.712 0.078 1 1015 90 90 ALA CB C 17.728 0.087 1 1016 90 90 ALA N N 121.396 0.1 1 1017 91 91 ASN H H 7.615 0.006 1 1018 91 91 ASN HA H 4.631 0.323 1 1019 91 91 ASN HB2 H 2.708 0.015 2 1020 91 91 ASN HB3 H 2.964 . 2 1021 91 91 ASN HD21 H 6.876 . 1 1022 91 91 ASN HD22 H 7.548 . 1 1023 91 91 ASN CA C 50.502 0.121 1 1024 91 91 ASN CB C 38.778 0.056 1 1025 91 91 ASN N N 120.282 0.077 1 1026 91 91 ASN ND2 N 111.685 0.002 1 1027 92 92 PRO CA C 65.467 . 1 1028 92 92 PRO CB C 30.885 . 1 1029 93 93 ALA HA H 4.249 0.046 1 1030 93 93 ALA HB H 1.536 0.02 1 1031 93 93 ALA C C 179.866 . 1 1032 93 93 ALA CA C 55.200 0.161 1 1033 93 93 ALA CB C 17.822 0.002 1 1034 94 94 ALA H H 7.451 0.01 1 1035 94 94 ALA HA H 4.198 0.024 1 1036 94 94 ALA HB H 1.502 0.012 1 1037 94 94 ALA C C 180.888 . 1 1038 94 94 ALA CA C 54.528 0.099 1 1039 94 94 ALA CB C 18.612 0.162 1 1040 94 94 ALA N N 120.488 0.144 1 1041 95 95 ILE H H 7.990 0.003 1 1042 95 95 ILE HA H 3.502 0.026 1 1043 95 95 ILE HB H 2.000 0.01 1 1044 95 95 ILE HG12 H 0.915 . 1 1045 95 95 ILE HG13 H 1.509 0.038 1 1046 95 95 ILE HG2 H 0.918 0.065 1 1047 95 95 ILE HD1 H 0.852 0.037 1 1048 95 95 ILE C C 176.257 . 1 1049 95 95 ILE CA C 66.301 0.265 1 1050 95 95 ILE CB C 38.270 0.184 1 1051 95 95 ILE CG1 C 27.529 0.07 1 1052 95 95 ILE CG2 C 15.302 1.91 1 1053 95 95 ILE CD1 C 13.359 0.002 1 1054 95 95 ILE N N 119.491 0.034 1 1055 96 96 LYS H H 8.203 0.002 1 1056 96 96 LYS HA H 3.282 0.027 1 1057 96 96 LYS HB2 H 1.859 0.012 1 1058 96 96 LYS HB3 H 1.861 0.014 1 1059 96 96 LYS HG2 H 1.330 0.017 2 1060 96 96 LYS HG3 H 1.295 0.023 2 1061 96 96 LYS HE2 H 3.058 . 1 1062 96 96 LYS HE3 H 3.058 . 1 1063 96 96 LYS C C 177.898 . 1 1064 96 96 LYS CA C 60.085 0.19 1 1065 96 96 LYS CB C 32.040 0.071 1 1066 96 96 LYS CG C 24.851 0.063 1 1067 96 96 LYS CE C 42.153 . 1 1068 96 96 LYS N N 118.733 0.068 1 1069 97 97 GLN H H 7.874 0.002 1 1070 97 97 GLN HA H 3.979 0.016 1 1071 97 97 GLN HB2 H 2.079 0.033 2 1072 97 97 GLN HB3 H 2.131 . 2 1073 97 97 GLN HG2 H 2.486 . 2 1074 97 97 GLN HG3 H 2.525 . 2 1075 97 97 GLN HE21 H 7.519 . 1 1076 97 97 GLN HE22 H 6.931 . 1 1077 97 97 GLN C C 177.992 . 1 1078 97 97 GLN CA C 58.624 0.09 1 1079 97 97 GLN CB C 28.184 0.034 1 1080 97 97 GLN CG C 33.528 0.004 1 1081 97 97 GLN N N 115.560 0.072 1 1082 97 97 GLN NE2 N 111.312 0.008 1 1083 98 98 ALA H H 7.726 0.005 1 1084 98 98 ALA HA H 4.056 0.021 1 1085 98 98 ALA HB H 1.270 0.006 1 1086 98 98 ALA C C 179.653 . 1 1087 98 98 ALA CA C 54.765 0.103 1 1088 98 98 ALA CB C 17.691 0.018 1 1089 98 98 ALA N N 121.016 0.044 1 1090 99 99 ILE H H 7.921 0.003 1 1091 99 99 ILE HA H 3.155 0.019 1 1092 99 99 ILE HB H 1.206 0.008 1 1093 99 99 ILE HG12 H 1.750 . 1 1094 99 99 ILE HG13 H 1.734 . 1 1095 99 99 ILE HG2 H 0.632 0.015 1 1096 99 99 ILE HD1 H -0.054 0.007 1 1097 99 99 ILE C C 177.003 . 1 1098 99 99 ILE CA C 65.460 0.107 1 1099 99 99 ILE CB C 38.001 0.125 1 1100 99 99 ILE CG1 C 28.378 . 1 1101 99 99 ILE CG2 C 14.642 0.045 1 1102 99 99 ILE CD1 C 15.843 0.077 1 1103 99 99 ILE N N 117.815 0.051 1 1104 100 100 ALA H H 8.305 0.004 1 1105 100 100 ALA HA H 4.023 0.001 1 1106 100 100 ALA HB H 1.287 . 1 1107 100 100 ALA C C 180.437 . 1 1108 100 100 ALA CA C 55.011 . 1 1109 100 100 ALA CB C 18.083 . 1 1110 100 100 ALA N N 119.427 0.037 1 1111 101 101 ALA H H 7.851 . 1 1112 101 101 ALA HA H 4.184 0.001 1 1113 101 101 ALA HB H 1.434 . 1 1114 101 101 ALA C C 178.273 . 1 1115 101 101 ALA CA C 53.725 0.052 1 1116 101 101 ALA CB C 18.854 0.045 1 1117 101 101 ALA N N 115.565 . 1 1118 102 102 ASN H H 7.301 0.005 1 1119 102 102 ASN HA H 4.914 . 1 1120 102 102 ASN HB2 H 2.625 . 2 1121 102 102 ASN HB3 H 2.271 . 2 1122 102 102 ASN HD21 H 7.265 . 1 1123 102 102 ASN HD22 H 7.909 . 1 1124 102 102 ASN C C 172.778 . 1 1125 102 102 ASN CA C 54.113 0.026 1 1126 102 102 ASN CB C 42.886 0.066 1 1127 102 102 ASN N N 115.250 5.302 1 1128 102 102 ASN ND2 N 112.568 0.003 1 1129 103 103 ALA H H 7.689 0.003 1 1130 103 103 ALA HA H 3.825 . 1 1131 103 103 ALA HB H 1.404 . 1 1132 103 103 ALA CA C 54.823 0.217 1 1133 103 103 ALA CB C 18.487 0.26 1 1134 103 103 ALA N N 129.267 0.047 1 stop_ save_